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 3knl_1_K DATA FIRST_RESID 11 DATA SEQUENCE KRQVASGRAY IHASYNNTIV TITDPDGNPI TWSSGGVIGY KGSRKGTPYA DATA SEQUENCE AQLAALDAAK KAMAYGMQSV DVIVRGTGAG REQAIRALQA SGLQVKSIVD DATA SEQUENCE DTPVPHNGCR PKKKFR 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.605 176.600 0.009 0.000 0.988 11 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 11 K CB 0.000 32.518 32.500 0.030 0.000 1.064 12 R N 2.686 123.243 120.500 0.096 0.000 2.640 12 R HA 0.038 4.378 4.340 -0.000 0.000 0.270 12 R C -0.916 175.482 176.300 0.165 0.000 1.024 12 R CA 0.793 56.957 56.100 0.106 0.000 1.085 12 R CB 0.468 30.830 30.300 0.103 0.000 0.963 12 R HN 0.270 nan 8.270 nan 0.000 0.426 13 Q N 2.602 122.466 119.800 0.107 0.000 2.375 13 Q HA 0.490 4.830 4.340 -0.000 0.000 0.271 13 Q C -1.430 174.621 176.000 0.085 0.000 1.074 13 Q CA -1.132 54.743 55.803 0.120 0.000 0.808 13 Q CB 2.876 31.657 28.738 0.071 0.000 1.327 13 Q HN 0.566 nan 8.270 nan 0.000 0.441 14 V N -1.663 118.303 119.914 0.087 0.000 2.668 14 V HA 0.740 4.860 4.120 -0.000 0.000 0.304 14 V C 0.247 176.372 176.094 0.051 0.000 1.071 14 V CA -0.501 61.833 62.300 0.057 0.000 0.894 14 V CB 1.048 32.899 31.823 0.047 0.000 1.008 14 V HN 0.943 nan 8.190 nan 0.000 0.425 15 A N 2.768 125.612 122.820 0.039 0.000 1.819 15 A HA 0.067 4.387 4.320 -0.000 0.000 0.215 15 A C 1.540 179.143 177.584 0.030 0.000 1.226 15 A CA 1.614 53.671 52.037 0.033 0.000 0.608 15 A CB -0.825 18.190 19.000 0.025 0.000 0.877 15 A HN 1.268 nan 8.150 nan 0.000 0.452 16 S N 0.207 115.922 115.700 0.025 0.000 2.571 16 S HA 0.414 4.884 4.470 -0.000 0.000 0.297 16 S C 0.392 175.008 174.600 0.027 0.000 1.234 16 S CA 0.118 58.331 58.200 0.023 0.000 1.120 16 S CB -0.599 62.612 63.200 0.019 0.000 0.923 16 S HN 0.812 nan 8.310 nan 0.000 0.504 17 G N 3.535 112.352 108.800 0.028 0.000 3.075 17 G HA2 0.716 4.676 3.960 -0.000 0.000 0.253 17 G HA3 0.716 4.676 3.960 -0.000 0.000 0.253 17 G C -0.961 173.963 174.900 0.041 0.000 1.353 17 G CA -0.853 44.268 45.100 0.034 0.000 1.051 17 G HN 0.687 nan 8.290 nan 0.000 0.553 18 R N -1.601 118.937 120.500 0.063 0.000 2.725 18 R HA 0.661 5.001 4.340 -0.000 0.000 0.277 18 R C -1.318 175.056 176.300 0.124 0.000 0.987 18 R CA -0.423 55.731 56.100 0.091 0.000 0.901 18 R CB 2.086 32.488 30.300 0.169 0.000 1.207 18 R HN 0.858 nan 8.270 nan 0.000 0.463 19 A N 3.254 126.125 122.820 0.083 0.000 2.375 19 A HA 0.535 4.855 4.320 -0.000 0.000 0.295 19 A C -1.898 175.726 177.584 0.067 0.000 1.066 19 A CA -0.449 51.653 52.037 0.109 0.000 0.722 19 A CB 0.793 19.820 19.000 0.045 0.000 1.206 19 A HN 0.619 nan 8.150 nan 0.000 0.435 20 Y N 2.076 122.391 120.300 0.026 0.000 2.334 20 Y HA 0.525 5.075 4.550 -0.000 0.000 0.336 20 Y C -0.225 175.706 175.900 0.051 0.000 0.960 20 Y CA -0.752 57.367 58.100 0.032 0.000 1.164 20 Y CB 1.561 40.035 38.460 0.023 0.000 1.155 20 Y HN 0.516 nan 8.280 nan 0.000 0.478 21 I N 3.790 124.445 120.570 0.141 0.000 2.306 21 I HA 0.103 4.273 4.170 -0.000 0.000 0.288 21 I C -0.294 175.905 176.117 0.137 0.000 1.036 21 I CA -0.633 60.734 61.300 0.111 0.000 1.221 21 I CB 0.207 38.227 38.000 0.033 0.000 1.385 21 I HN 0.483 nan 8.210 nan 0.000 0.472 22 H N 6.269 125.370 119.070 0.052 0.000 2.908 22 H HA 0.619 5.175 4.556 -0.000 0.000 0.269 22 H C -0.070 175.253 175.328 -0.010 0.000 1.303 22 H CA -0.580 55.484 56.048 0.027 0.000 1.341 22 H CB 0.458 30.238 29.762 0.030 0.000 1.519 22 H HN 0.637 nan 8.280 nan 0.000 0.505 23 A N 4.404 127.068 122.820 -0.260 0.000 2.437 23 A HA 0.315 4.635 4.320 -0.000 0.000 0.303 23 A C 0.963 178.281 177.584 -0.445 0.000 1.324 23 A CA 0.099 51.967 52.037 -0.281 0.000 0.983 23 A CB -0.065 18.794 19.000 -0.235 0.000 1.142 23 A HN 0.724 nan 8.150 nan 0.000 0.541 24 S N 1.855 117.349 115.700 -0.344 0.000 2.154 24 S HA 0.412 4.882 4.470 -0.000 0.000 0.201 24 S C 0.714 175.005 174.600 -0.516 0.000 1.305 24 S CA 0.986 59.028 58.200 -0.264 0.000 1.238 24 S CB 0.053 63.246 63.200 -0.012 0.000 0.810 24 S HN 0.670 nan 8.310 nan 0.000 0.411 25 Y N -0.854 119.422 120.300 -0.041 0.000 2.476 25 Y HA 0.432 4.982 4.550 0.000 0.000 0.281 25 Y C 1.327 177.226 175.900 -0.001 0.000 1.126 25 Y CA -0.501 57.586 58.100 -0.021 0.000 1.084 25 Y CB 0.113 38.568 38.460 -0.008 0.000 1.339 25 Y HN 0.420 nan 8.280 nan 0.000 0.556 26 N N 0.369 119.179 118.700 0.184 0.000 2.203 26 N HA 0.156 4.896 4.740 -0.000 0.000 0.207 26 N C -0.276 175.284 175.510 0.083 0.000 1.130 26 N CA 0.335 53.455 53.050 0.118 0.000 0.861 26 N CB 0.843 39.403 38.487 0.121 0.000 1.005 26 N HN 0.258 nan 8.380 nan 0.000 0.507 27 N N -0.152 118.585 118.700 0.061 0.000 3.405 27 N HA 0.206 4.946 4.740 -0.000 0.000 0.292 27 N C -1.886 173.637 175.510 0.023 0.000 1.456 27 N CA 0.068 53.152 53.050 0.057 0.000 0.861 27 N CB 1.120 39.664 38.487 0.095 0.000 1.643 27 N HN -0.149 nan 8.380 nan 0.000 0.474 28 T N 1.011 115.599 114.554 0.056 0.000 4.266 28 T HA 0.399 4.749 4.350 -0.000 0.000 0.368 28 T C -1.124 173.643 174.700 0.112 0.000 0.992 28 T CA -0.537 61.593 62.100 0.049 0.000 1.044 28 T CB 0.270 69.142 68.868 0.007 0.000 1.150 28 T HN 0.540 nan 8.240 nan 0.000 0.470 29 I N 1.528 122.200 120.570 0.171 0.000 2.509 29 I HA 0.903 5.073 4.170 -0.000 0.000 0.293 29 I C -0.544 175.692 176.117 0.199 0.000 1.020 29 I CA -1.128 60.294 61.300 0.203 0.000 1.088 29 I CB 1.934 40.059 38.000 0.207 0.000 1.267 29 I HN 0.421 nan 8.210 nan 0.000 0.430 30 V N 2.306 122.338 119.914 0.197 0.000 2.378 30 V HA 0.639 4.759 4.120 -0.000 0.000 0.288 30 V C -0.032 176.186 176.094 0.208 0.000 1.016 30 V CA -0.186 62.221 62.300 0.177 0.000 0.840 30 V CB 0.681 32.578 31.823 0.123 0.000 0.994 30 V HN 0.859 nan 8.190 nan 0.000 0.431 31 T N 6.787 121.459 114.554 0.197 0.000 2.767 31 T HA 0.633 4.983 4.350 -0.000 0.000 0.284 31 T C -0.121 174.677 174.700 0.163 0.000 0.973 31 T CA -0.020 62.184 62.100 0.173 0.000 0.996 31 T CB 0.872 69.760 68.868 0.035 0.000 0.927 31 T HN 0.647 nan 8.240 nan 0.000 0.456 32 I N 4.426 125.069 120.570 0.121 0.000 2.328 32 I HA 0.281 4.451 4.170 -0.000 0.000 0.287 32 I C 1.172 177.311 176.117 0.037 0.000 1.012 32 I CA -0.501 60.851 61.300 0.087 0.000 1.195 32 I CB 1.140 39.166 38.000 0.044 0.000 1.350 32 I HN 0.682 nan 8.210 nan 0.000 0.464 33 T N 1.425 116.016 114.554 0.063 0.000 2.892 33 T HA 0.501 4.851 4.350 -0.000 0.000 0.280 33 T C -0.372 174.342 174.700 0.024 0.000 1.004 33 T CA -0.759 61.352 62.100 0.018 0.000 0.950 33 T CB 1.712 70.591 68.868 0.017 0.000 1.309 33 T HN 0.501 nan 8.240 nan 0.000 0.592 34 D N -1.033 119.376 120.400 0.014 0.000 2.506 34 D HA 0.434 5.074 4.640 -0.000 0.000 0.254 34 D C -2.079 174.242 176.300 0.035 0.000 1.089 34 D CA -2.312 51.700 54.000 0.019 0.000 1.050 34 D CB 0.138 40.942 40.800 0.006 0.000 1.221 34 D HN 0.202 nan 8.370 nan 0.000 0.589 35 P HA -0.170 nan 4.420 nan 0.000 0.220 35 P C 0.151 177.472 177.300 0.035 0.000 1.155 35 P CA 1.785 64.905 63.100 0.032 0.000 0.880 35 P CB 0.098 31.812 31.700 0.024 0.000 0.790 36 D N -3.204 117.211 120.400 0.025 0.000 2.323 36 D HA 0.171 4.811 4.640 -0.000 0.000 0.209 36 D C 1.498 177.811 176.300 0.022 0.000 0.973 36 D CA 1.276 55.288 54.000 0.021 0.000 0.874 36 D CB -0.313 40.492 40.800 0.009 0.000 0.930 36 D HN 0.217 nan 8.370 nan 0.000 0.521 37 G N 0.020 108.834 108.800 0.023 0.000 2.205 37 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.180 37 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.180 37 G C -0.188 174.678 174.900 -0.056 0.000 1.004 37 G CA -0.640 44.462 45.100 0.003 0.000 0.670 37 G HN 0.304 nan 8.290 nan 0.000 0.496 38 N N 2.326 121.002 118.700 -0.040 0.000 2.442 38 N HA 0.387 5.127 4.740 -0.000 0.000 0.265 38 N C -2.774 172.702 175.510 -0.057 0.000 1.138 38 N CA -1.389 51.628 53.050 -0.055 0.000 0.956 38 N CB 1.075 39.540 38.487 -0.036 0.000 1.067 38 N HN 0.050 nan 8.380 nan 0.000 0.474 39 P HA -0.069 nan 4.420 nan 0.000 0.261 39 P C 0.240 177.498 177.300 -0.069 0.000 1.173 39 P CA 0.197 63.265 63.100 -0.054 0.000 0.760 39 P CB 0.620 32.296 31.700 -0.040 0.000 0.783 40 I N 0.925 121.428 120.570 -0.112 0.000 3.445 40 I HA 0.144 4.314 4.170 -0.000 0.000 0.288 40 I C 0.669 176.593 176.117 -0.322 0.000 1.198 40 I CA 1.287 62.412 61.300 -0.291 0.000 1.417 40 I CB -0.511 37.285 38.000 -0.339 0.000 1.205 40 I HN 0.255 nan 8.210 nan 0.000 0.448 41 T N 2.463 116.937 114.554 -0.134 0.000 3.225 41 T HA 0.343 4.693 4.350 -0.000 0.000 0.356 41 T C -1.628 173.112 174.700 0.067 0.000 1.460 41 T CA -0.641 61.414 62.100 -0.075 0.000 1.126 41 T CB 1.881 70.656 68.868 -0.155 0.000 1.321 41 T HN 0.265 nan 8.240 nan 0.000 0.478 42 W N 1.372 122.641 121.300 -0.051 0.000 2.929 42 W HA 0.889 5.550 4.660 0.000 0.000 0.345 42 W C -0.926 175.586 176.519 -0.012 0.000 1.151 42 W CA -1.185 56.143 57.345 -0.029 0.000 1.111 42 W CB 1.127 30.565 29.460 -0.038 0.000 1.449 42 W HN 0.762 nan 8.180 nan 0.000 0.572 43 S N 0.660 116.494 115.700 0.223 0.000 2.552 43 S HA 0.579 5.049 4.470 -0.000 0.000 0.272 43 S C -0.997 173.762 174.600 0.266 0.000 1.150 43 S CA -0.100 58.108 58.200 0.012 0.000 0.849 43 S CB 1.157 64.314 63.200 -0.071 0.000 1.113 43 S HN 0.940 nan 8.310 nan 0.000 0.458 44 S N 1.716 117.544 115.700 0.213 0.000 2.810 44 S HA 0.752 5.222 4.470 -0.000 0.000 0.315 44 S C 1.216 175.895 174.600 0.131 0.000 1.138 44 S CA -0.177 58.158 58.200 0.226 0.000 0.889 44 S CB 0.731 64.117 63.200 0.310 0.000 1.236 44 S HN 1.254 nan 8.310 nan 0.000 0.548 45 G N -0.007 108.870 108.800 0.127 0.000 2.403 45 G HA2 0.161 4.121 3.960 -0.000 0.000 0.216 45 G HA3 0.161 4.121 3.960 -0.000 0.000 0.216 45 G C 1.211 176.201 174.900 0.151 0.000 1.154 45 G CA 0.600 45.771 45.100 0.118 0.000 0.784 45 G HN 1.059 nan 8.290 nan 0.000 0.538 46 G N 0.176 109.063 108.800 0.144 0.000 2.511 46 G HA2 0.002 3.962 3.960 -0.000 0.000 0.217 46 G HA3 0.002 3.962 3.960 -0.000 0.000 0.217 46 G C 1.645 176.597 174.900 0.087 0.000 1.133 46 G CA 0.803 45.981 45.100 0.130 0.000 0.792 46 G HN 0.275 nan 8.290 nan 0.000 0.539 47 V N 1.613 121.577 119.914 0.084 0.000 2.469 47 V HA -0.102 4.018 4.120 -0.000 0.000 0.251 47 V C 1.664 177.735 176.094 -0.037 0.000 1.064 47 V CA 0.748 63.048 62.300 0.000 0.000 1.066 47 V CB -0.464 31.308 31.823 -0.085 0.000 0.667 47 V HN 0.215 nan 8.190 nan 0.000 0.461 48 I N -0.014 120.545 120.570 -0.018 0.000 3.432 48 I HA 0.264 4.434 4.170 -0.000 0.000 0.291 48 I C 1.994 178.044 176.117 -0.111 0.000 1.127 48 I CA 0.289 61.549 61.300 -0.066 0.000 0.962 48 I CB -0.565 37.406 38.000 -0.047 0.000 1.550 48 I HN 0.148 nan 8.210 nan 0.000 0.736 49 G N 0.325 108.973 108.800 -0.253 0.000 2.843 49 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.205 49 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.205 49 G C 0.138 174.790 174.900 -0.414 0.000 1.160 49 G CA 0.332 45.228 45.100 -0.339 0.000 0.819 49 G HN 0.453 nan 8.290 nan 0.000 0.516 50 Y N -0.181 120.132 120.300 0.022 0.000 2.457 50 Y HA 0.526 5.076 4.550 -0.000 0.000 0.333 50 Y C 0.447 176.369 175.900 0.037 0.000 1.119 50 Y CA -1.054 57.066 58.100 0.033 0.000 1.143 50 Y CB 1.897 40.378 38.460 0.035 0.000 1.230 50 Y HN 0.095 nan 8.280 nan 0.000 0.469 51 K N 1.280 121.826 120.400 0.242 0.000 2.592 51 K HA 0.659 4.979 4.320 -0.000 0.000 0.265 51 K C -0.609 176.064 176.600 0.122 0.000 1.006 51 K CA -0.460 55.915 56.287 0.146 0.000 0.907 51 K CB 1.436 33.996 32.500 0.101 0.000 1.309 51 K HN 0.880 nan 8.250 nan 0.000 0.452 52 G N 1.497 110.357 108.800 0.099 0.000 2.178 52 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.147 52 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.147 52 G C 0.229 175.167 174.900 0.063 0.000 1.245 52 G CA -0.063 45.082 45.100 0.075 0.000 1.275 52 G HN 0.378 nan 8.290 nan 0.000 0.491 53 S N 0.522 116.250 115.700 0.047 0.000 2.458 53 S HA 0.098 4.568 4.470 -0.000 0.000 0.223 53 S C 1.840 176.440 174.600 -0.000 0.000 1.019 53 S CA 0.593 58.811 58.200 0.030 0.000 0.937 53 S CB -0.082 63.132 63.200 0.025 0.000 0.788 53 S HN 0.461 nan 8.310 nan 0.000 0.511 54 R N 1.530 122.027 120.500 -0.006 0.000 2.387 54 R HA 0.077 4.417 4.340 -0.000 0.000 0.203 54 R C 1.082 177.303 176.300 -0.131 0.000 1.121 54 R CA 0.497 56.528 56.100 -0.115 0.000 1.129 54 R CB -0.162 30.115 30.300 -0.039 0.000 0.905 54 R HN 0.385 nan 8.270 nan 0.000 0.477 55 K N -1.247 119.144 120.400 -0.015 0.000 2.367 55 K HA 0.085 4.405 4.320 -0.000 0.000 0.198 55 K C 1.977 178.580 176.600 0.004 0.000 1.132 55 K CA 0.608 56.911 56.287 0.028 0.000 0.941 55 K CB 0.339 32.890 32.500 0.085 0.000 1.052 55 K HN 0.159 nan 8.250 nan 0.000 0.507 56 G N 1.819 110.622 108.800 0.004 0.000 2.446 56 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.217 56 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.217 56 G C 0.388 175.269 174.900 -0.031 0.000 1.168 56 G CA 0.878 45.976 45.100 -0.002 0.000 0.771 56 G HN 0.242 nan 8.290 nan 0.000 0.551 57 T N 2.536 117.062 114.554 -0.048 0.000 2.499 57 T HA -0.092 4.258 4.350 -0.000 0.000 0.210 57 T C -0.855 173.823 174.700 -0.036 0.000 0.996 57 T CA 0.596 62.660 62.100 -0.060 0.000 1.212 57 T CB 0.785 69.571 68.868 -0.137 0.000 1.002 57 T HN 0.248 nan 8.240 nan 0.000 0.416 58 P HA -0.143 nan 4.420 nan 0.000 0.213 58 P C 1.401 178.728 177.300 0.044 0.000 1.169 58 P CA 1.107 64.215 63.100 0.013 0.000 0.885 58 P CB -0.153 31.562 31.700 0.025 0.000 0.779 59 Y N 1.610 121.883 120.300 -0.046 0.000 2.193 59 Y HA -0.221 4.329 4.550 0.000 0.000 0.285 59 Y C 2.513 178.418 175.900 0.008 0.000 1.166 59 Y CA 1.671 59.760 58.100 -0.020 0.000 1.181 59 Y CB -1.319 37.125 38.460 -0.027 0.000 0.976 59 Y HN -0.039 nan 8.280 nan 0.000 0.520 60 A N 0.506 123.235 122.820 -0.151 0.000 1.877 60 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 60 A C 2.525 180.039 177.584 -0.117 0.000 1.186 60 A CA 2.119 54.063 52.037 -0.155 0.000 0.620 60 A CB -1.600 17.329 19.000 -0.118 0.000 0.822 60 A HN 0.632 nan 8.150 nan 0.000 0.443 61 A N -0.686 122.091 122.820 -0.072 0.000 1.873 61 A HA -0.312 4.008 4.320 -0.000 0.000 0.218 61 A C 2.223 179.770 177.584 -0.062 0.000 1.193 61 A CA 2.179 54.191 52.037 -0.041 0.000 0.629 61 A CB -0.885 18.098 19.000 -0.027 0.000 0.826 61 A HN 0.685 nan 8.150 nan 0.000 0.447 62 Q N -0.364 119.386 119.800 -0.084 0.000 2.012 62 Q HA -0.245 4.095 4.340 -0.000 0.000 0.211 62 Q C 2.101 178.032 176.000 -0.115 0.000 1.009 62 Q CA 2.291 58.047 55.803 -0.078 0.000 0.866 62 Q CB -0.377 28.330 28.738 -0.051 0.000 0.945 62 Q HN 0.688 nan 8.270 nan 0.000 0.414 63 L N 0.105 121.186 121.223 -0.237 0.000 2.051 63 L HA -0.262 4.078 4.340 -0.000 0.000 0.214 63 L C 2.646 179.463 176.870 -0.089 0.000 1.076 63 L CA 1.311 56.039 54.840 -0.187 0.000 0.758 63 L CB -0.816 41.086 42.059 -0.261 0.000 0.890 63 L HN 0.378 nan 8.230 nan 0.000 0.433 64 A N -0.042 122.741 122.820 -0.061 0.000 1.902 64 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 64 A C 2.513 180.095 177.584 -0.004 0.000 1.181 64 A CA 1.693 53.721 52.037 -0.015 0.000 0.623 64 A CB -0.655 18.360 19.000 0.024 0.000 0.818 64 A HN 0.411 nan 8.150 nan 0.000 0.443 65 A N -0.575 122.243 122.820 -0.003 0.000 2.015 65 A HA 0.094 4.414 4.320 -0.000 0.000 0.219 65 A C 2.099 179.684 177.584 0.001 0.000 1.163 65 A CA 1.234 53.278 52.037 0.011 0.000 0.646 65 A CB -0.450 18.556 19.000 0.010 0.000 0.806 65 A HN 0.471 nan 8.150 nan 0.000 0.448 66 L N -0.948 120.266 121.223 -0.015 0.000 2.131 66 L HA -0.109 4.231 4.340 -0.000 0.000 0.206 66 L C 2.349 179.208 176.870 -0.019 0.000 1.087 66 L CA 1.374 56.206 54.840 -0.013 0.000 0.767 66 L CB -0.536 41.513 42.059 -0.018 0.000 0.917 66 L HN 0.336 nan 8.230 nan 0.000 0.441 67 D N 0.609 120.988 120.400 -0.034 0.000 2.104 67 D HA -0.198 4.442 4.640 -0.000 0.000 0.194 67 D C 2.151 178.425 176.300 -0.045 0.000 0.994 67 D CA 1.583 55.554 54.000 -0.049 0.000 0.830 67 D CB 0.179 40.933 40.800 -0.076 0.000 0.959 67 D HN 0.224 nan 8.370 nan 0.000 0.452 68 A N 0.422 123.223 122.820 -0.031 0.000 1.940 68 A HA -0.000 4.320 4.320 -0.000 0.000 0.219 68 A C 2.354 179.939 177.584 0.002 0.000 1.176 68 A CA 2.484 54.512 52.037 -0.015 0.000 0.631 68 A CB -0.919 18.096 19.000 0.025 0.000 0.814 68 A HN 0.331 nan 8.150 nan 0.000 0.446 69 A N -0.126 122.699 122.820 0.007 0.000 1.840 69 A HA -0.099 4.221 4.320 -0.000 0.000 0.214 69 A C 2.121 179.716 177.584 0.019 0.000 1.198 69 A CA 1.920 53.966 52.037 0.015 0.000 0.608 69 A CB -0.551 18.457 19.000 0.013 0.000 0.839 69 A HN 0.554 nan 8.150 nan 0.000 0.443 70 K N 0.098 120.503 120.400 0.009 0.000 2.001 70 K HA -0.247 4.073 4.320 -0.000 0.000 0.214 70 K C 2.049 178.665 176.600 0.028 0.000 1.050 70 K CA 2.059 58.353 56.287 0.012 0.000 0.934 70 K CB -0.277 32.222 32.500 -0.001 0.000 0.718 70 K HN 0.414 nan 8.250 nan 0.000 0.443 71 K N 0.055 120.468 120.400 0.020 0.000 2.015 71 K HA -0.207 4.113 4.320 -0.000 0.000 0.216 71 K C 2.274 178.951 176.600 0.129 0.000 1.052 71 K CA 1.683 58.002 56.287 0.055 0.000 0.937 71 K CB -0.389 32.113 32.500 0.004 0.000 0.719 71 K HN 0.328 nan 8.250 nan 0.000 0.446 72 A N 1.291 124.156 122.820 0.074 0.000 1.917 72 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 72 A C 2.146 179.809 177.584 0.132 0.000 1.182 72 A CA 1.864 53.949 52.037 0.081 0.000 0.633 72 A CB -0.555 18.463 19.000 0.031 0.000 0.819 72 A HN 0.261 nan 8.150 nan 0.000 0.448 73 M N -0.728 118.926 119.600 0.089 0.000 2.279 73 M HA -0.129 4.351 4.480 -0.000 0.000 0.264 73 M C 2.403 178.751 176.300 0.081 0.000 1.062 73 M CA 1.064 56.408 55.300 0.074 0.000 1.099 73 M CB -0.317 32.308 32.600 0.042 0.000 1.394 73 M HN 0.515 nan 8.290 nan 0.000 0.426 74 A N -0.502 122.374 122.820 0.095 0.000 1.940 74 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 74 A C 1.167 178.751 177.584 0.001 0.000 1.176 74 A CA 1.318 53.370 52.037 0.024 0.000 0.631 74 A CB -0.952 18.042 19.000 -0.010 0.000 0.814 74 A HN 0.529 nan 8.150 nan 0.000 0.446 75 Y N 0.358 120.657 120.300 -0.003 0.000 2.685 75 Y HA 0.334 4.884 4.550 0.000 0.000 0.365 75 Y C 1.769 177.671 175.900 0.005 0.000 1.113 75 Y CA 0.148 58.249 58.100 0.002 0.000 1.470 75 Y CB -0.786 37.677 38.460 0.005 0.000 1.361 75 Y HN 0.453 nan 8.280 nan 0.000 0.490 76 G N -0.133 108.728 108.800 0.101 0.000 2.196 76 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.268 76 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.268 76 G C 0.563 175.504 174.900 0.069 0.000 0.975 76 G CA 0.372 45.512 45.100 0.067 0.000 0.648 76 G HN 0.373 nan 8.290 nan 0.000 0.538 77 M N 0.604 120.258 119.600 0.090 0.000 2.246 77 M HA 0.367 4.847 4.480 -0.000 0.000 0.327 77 M C 1.267 177.594 176.300 0.045 0.000 1.090 77 M CA 1.496 56.836 55.300 0.065 0.000 1.087 77 M CB 0.460 33.100 32.600 0.067 0.000 1.587 77 M HN 0.380 nan 8.290 nan 0.000 0.444 78 Q N 1.162 120.982 119.800 0.034 0.000 2.497 78 Q HA 0.214 4.553 4.340 -0.000 0.000 0.201 78 Q C -0.577 175.436 176.000 0.020 0.000 0.724 78 Q CA 0.375 56.193 55.803 0.025 0.000 0.923 78 Q CB 0.553 29.304 28.738 0.022 0.000 1.302 78 Q HN 0.817 nan 8.270 nan 0.000 0.484 79 S N 1.327 117.039 115.700 0.019 0.000 2.498 79 S HA 0.648 5.118 4.470 -0.000 0.000 0.317 79 S C -0.292 174.317 174.600 0.015 0.000 1.090 79 S CA -0.701 57.508 58.200 0.014 0.000 1.089 79 S CB 1.643 64.850 63.200 0.011 0.000 0.997 79 S HN 0.196 nan 8.310 nan 0.000 0.470 80 V N -0.424 119.497 119.914 0.012 0.000 2.715 80 V HA 0.752 4.872 4.120 -0.000 0.000 0.310 80 V C -1.343 174.748 176.094 -0.005 0.000 1.054 80 V CA -1.024 61.283 62.300 0.011 0.000 0.928 80 V CB 1.461 33.294 31.823 0.017 0.000 1.007 80 V HN 0.763 nan 8.190 nan 0.000 0.437 81 D N 2.772 123.164 120.400 -0.013 0.000 2.232 81 D HA 0.589 5.229 4.640 -0.000 0.000 0.242 81 D C -0.208 176.045 176.300 -0.079 0.000 1.093 81 D CA -0.228 53.748 54.000 -0.041 0.000 0.845 81 D CB 1.871 42.646 40.800 -0.041 0.000 1.124 81 D HN 0.580 nan 8.370 nan 0.000 0.467 82 V N 3.007 122.867 119.914 -0.090 0.000 2.644 82 V HA 0.470 4.590 4.120 -0.000 0.000 0.295 82 V C 0.243 176.214 176.094 -0.204 0.000 1.053 82 V CA -0.631 61.595 62.300 -0.123 0.000 0.987 82 V CB 1.266 33.045 31.823 -0.072 0.000 1.006 82 V HN 0.517 nan 8.190 nan 0.000 0.472 83 I N 4.222 124.615 120.570 -0.296 0.000 2.560 83 I HA 0.336 4.505 4.170 -0.000 0.000 0.283 83 I C -0.440 175.558 176.117 -0.199 0.000 1.115 83 I CA -0.553 60.538 61.300 -0.348 0.000 1.066 83 I CB 1.982 39.527 38.000 -0.759 0.000 1.221 83 I HN 0.527 nan 8.210 nan 0.000 0.450 84 V N 3.622 123.478 119.914 -0.096 0.000 2.973 84 V HA 0.725 4.845 4.120 -0.000 0.000 0.314 84 V C -0.231 175.858 176.094 -0.008 0.000 1.066 84 V CA -0.576 61.704 62.300 -0.033 0.000 1.021 84 V CB 1.903 33.700 31.823 -0.042 0.000 1.076 84 V HN 0.764 nan 8.190 nan 0.000 0.462 85 R N 0.743 121.248 120.500 0.009 0.000 2.535 85 R HA 0.616 4.956 4.340 -0.000 0.000 0.274 85 R C -0.123 176.134 176.300 -0.071 0.000 1.090 85 R CA -0.112 55.997 56.100 0.015 0.000 0.930 85 R CB 1.791 32.167 30.300 0.127 0.000 1.223 85 R HN 1.842 nan 8.270 nan 0.000 0.441 86 G N 1.684 110.442 108.800 -0.071 0.000 2.797 86 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.686 86 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.686 86 G C -0.240 174.550 174.900 -0.183 0.000 1.452 86 G CA -0.572 44.458 45.100 -0.117 0.000 0.986 86 G HN 0.489 nan 8.290 nan 0.000 0.595 87 T N 0.985 115.429 114.554 -0.183 0.000 2.856 87 T HA 0.619 4.969 4.350 -0.000 0.000 0.306 87 T C 1.023 175.447 174.700 -0.459 0.000 1.062 87 T CA 0.907 62.870 62.100 -0.228 0.000 1.083 87 T CB 1.457 70.242 68.868 -0.139 0.000 0.984 87 T HN 1.973 nan 8.240 nan 0.000 0.542 88 G N -1.147 107.433 108.800 -0.367 0.000 2.667 88 G HA2 0.563 4.523 3.960 -0.000 0.000 0.294 88 G HA3 0.563 4.523 3.960 -0.000 0.000 0.294 88 G C 0.499 175.255 174.900 -0.239 0.000 1.467 88 G CA -0.147 44.694 45.100 -0.430 0.000 0.852 88 G HN 0.746 nan 8.290 nan 0.000 0.521 89 A N 0.252 122.950 122.820 -0.202 0.000 1.863 89 A HA 0.223 4.543 4.320 -0.000 0.000 0.218 89 A C 1.867 179.404 177.584 -0.079 0.000 1.233 89 A CA 2.521 54.501 52.037 -0.096 0.000 0.655 89 A CB -0.801 18.163 19.000 -0.060 0.000 0.839 89 A HN 1.999 nan 8.150 nan 0.000 0.454 90 G N -1.715 107.039 108.800 -0.078 0.000 4.829 90 G HA2 0.412 4.372 3.960 -0.000 0.000 0.320 90 G HA3 0.412 4.372 3.960 -0.000 0.000 0.320 90 G C 0.679 175.544 174.900 -0.059 0.000 1.445 90 G CA 0.226 45.294 45.100 -0.053 0.000 1.151 90 G HN 0.421 nan 8.290 nan 0.000 0.572 91 R N 0.433 120.886 120.500 -0.078 0.000 2.055 91 R HA 0.020 4.360 4.340 -0.000 0.000 0.226 91 R C 1.831 178.104 176.300 -0.045 0.000 1.135 91 R CA 1.140 57.196 56.100 -0.073 0.000 0.959 91 R CB -0.039 30.203 30.300 -0.098 0.000 0.854 91 R HN 0.352 nan 8.270 nan 0.000 0.431 92 E N 0.688 120.863 120.200 -0.041 0.000 2.077 92 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 92 E C 2.066 178.656 176.600 -0.016 0.000 0.989 92 E CA 1.222 57.606 56.400 -0.027 0.000 0.800 92 E CB -0.036 29.649 29.700 -0.024 0.000 0.746 92 E HN 0.220 nan 8.360 nan 0.000 0.452 93 Q N -0.415 119.378 119.800 -0.012 0.000 2.181 93 Q HA -0.134 4.206 4.340 -0.000 0.000 0.205 93 Q C 2.026 178.026 176.000 -0.001 0.000 0.980 93 Q CA 1.394 57.198 55.803 0.002 0.000 0.862 93 Q CB -0.340 28.405 28.738 0.012 0.000 0.905 93 Q HN 0.338 nan 8.270 nan 0.000 0.429 94 A N 0.997 123.811 122.820 -0.009 0.000 1.858 94 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 94 A C 2.037 179.619 177.584 -0.003 0.000 1.190 94 A CA 1.221 53.254 52.037 -0.006 0.000 0.617 94 A CB -0.583 18.412 19.000 -0.007 0.000 0.827 94 A HN 0.291 nan 8.150 nan 0.000 0.443 95 I N 0.125 120.689 120.570 -0.009 0.000 2.068 95 I HA -0.309 3.861 4.170 -0.000 0.000 0.238 95 I C 2.624 178.739 176.117 -0.004 0.000 1.046 95 I CA 1.948 63.242 61.300 -0.010 0.000 1.306 95 I CB -1.468 36.522 38.000 -0.016 0.000 1.023 95 I HN 0.400 nan 8.210 nan 0.000 0.399 96 R N 0.579 121.078 120.500 -0.002 0.000 2.134 96 R HA -0.242 4.098 4.340 -0.000 0.000 0.248 96 R C 2.274 178.579 176.300 0.008 0.000 1.143 96 R CA 1.903 58.005 56.100 0.004 0.000 0.957 96 R CB -0.804 29.500 30.300 0.008 0.000 0.867 96 R HN 0.476 nan 8.270 nan 0.000 0.441 97 A N 1.654 124.479 122.820 0.008 0.000 1.873 97 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 97 A C 2.323 179.912 177.584 0.008 0.000 1.193 97 A CA 1.470 53.513 52.037 0.009 0.000 0.629 97 A CB -0.663 18.338 19.000 0.003 0.000 0.826 97 A HN 0.194 nan 8.150 nan 0.000 0.447 98 L N -1.228 119.999 121.223 0.006 0.000 1.994 98 L HA -0.261 4.079 4.340 -0.000 0.000 0.208 98 L C 2.914 179.787 176.870 0.006 0.000 1.071 98 L CA 1.797 56.641 54.840 0.007 0.000 0.745 98 L CB -1.025 41.038 42.059 0.007 0.000 0.892 98 L HN 0.491 nan 8.230 nan 0.000 0.431 99 Q N 0.078 119.880 119.800 0.003 0.000 2.173 99 Q HA -0.192 4.148 4.340 -0.000 0.000 0.208 99 Q C 1.248 177.251 176.000 0.006 0.000 0.989 99 Q CA 1.718 57.523 55.803 0.002 0.000 0.872 99 Q CB -0.236 28.502 28.738 0.000 0.000 0.909 99 Q HN 0.539 nan 8.270 nan 0.000 0.420 100 A N 0.487 123.312 122.820 0.008 0.000 3.264 100 A HA 0.242 4.562 4.320 -0.000 0.000 0.299 100 A C 0.761 178.352 177.584 0.012 0.000 1.272 100 A CA -0.083 51.960 52.037 0.011 0.000 1.030 100 A CB 0.097 19.105 19.000 0.013 0.000 1.102 100 A HN 0.236 nan 8.150 nan 0.000 0.615 101 S N -1.115 114.592 115.700 0.010 0.000 2.733 101 S HA 0.423 4.893 4.470 -0.000 0.000 0.247 101 S C 0.972 175.579 174.600 0.011 0.000 1.043 101 S CA 0.665 58.871 58.200 0.011 0.000 1.066 101 S CB -0.261 62.945 63.200 0.010 0.000 1.045 101 S HN 2.023 nan 8.310 nan 0.000 0.586 102 G N 2.050 110.856 108.800 0.010 0.000 2.385 102 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.294 102 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.294 102 G C -0.629 174.277 174.900 0.011 0.000 1.070 102 G CA 0.270 45.376 45.100 0.010 0.000 1.172 102 G HN 0.918 nan 8.290 nan 0.000 0.516 103 L N 0.687 121.916 121.223 0.011 0.000 2.849 103 L HA 0.342 4.682 4.340 -0.000 0.000 0.256 103 L C 0.268 177.143 176.870 0.009 0.000 0.951 103 L CA -0.531 54.316 54.840 0.012 0.000 1.003 103 L CB 1.384 43.451 42.059 0.014 0.000 1.408 103 L HN 0.601 nan 8.230 nan 0.000 0.463 104 Q N 2.173 121.978 119.800 0.009 0.000 2.308 104 Q HA 0.079 4.419 4.340 -0.000 0.000 0.313 104 Q C 0.243 176.245 176.000 0.003 0.000 1.075 104 Q CA 0.309 56.115 55.803 0.006 0.000 0.995 104 Q CB 0.793 29.535 28.738 0.006 0.000 1.107 104 Q HN 0.532 nan 8.270 nan 0.000 0.380 105 V N 2.296 122.210 119.914 -0.000 0.000 2.306 105 V HA 0.161 4.281 4.120 -0.000 0.000 0.286 105 V C 0.780 176.869 176.094 -0.009 0.000 1.404 105 V CA -0.492 61.806 62.300 -0.005 0.000 1.467 105 V CB 0.183 32.003 31.823 -0.006 0.000 1.459 105 V HN 0.778 nan 8.190 nan 0.000 0.518 106 K N 2.137 122.532 120.400 -0.008 0.000 2.023 106 K HA -0.207 4.113 4.320 -0.000 0.000 0.227 106 K C 1.191 177.781 176.600 -0.016 0.000 1.054 106 K CA 2.598 58.879 56.287 -0.010 0.000 0.977 106 K CB -0.327 32.168 32.500 -0.008 0.000 0.733 106 K HN 0.915 nan 8.250 nan 0.000 0.451 107 S N -1.065 114.620 115.700 -0.025 0.000 2.740 107 S HA 0.739 5.209 4.470 -0.000 0.000 0.300 107 S C -0.450 174.123 174.600 -0.044 0.000 1.147 107 S CA -1.120 57.060 58.200 -0.033 0.000 0.871 107 S CB 1.883 65.061 63.200 -0.037 0.000 1.173 107 S HN 0.150 nan 8.310 nan 0.000 0.510 108 I N -0.200 120.341 120.570 -0.048 0.000 3.195 108 I HA 0.734 4.904 4.170 -0.000 0.000 0.313 108 I C -1.646 174.435 176.117 -0.060 0.000 1.237 108 I CA -1.102 60.164 61.300 -0.056 0.000 0.963 108 I CB 2.438 40.413 38.000 -0.040 0.000 1.278 108 I HN 0.899 nan 8.210 nan 0.000 0.460 109 V N -0.568 119.306 119.914 -0.066 0.000 2.811 109 V HA 0.245 4.365 4.120 -0.000 0.000 0.253 109 V C -1.751 174.307 176.094 -0.060 0.000 1.801 109 V CA -0.910 61.354 62.300 -0.059 0.000 0.886 109 V CB 1.488 33.271 31.823 -0.067 0.000 1.362 109 V HN 0.804 nan 8.190 nan 0.000 0.455 110 D N 1.807 122.183 120.400 -0.040 0.000 2.493 110 D HA 0.469 5.109 4.640 -0.000 0.000 0.235 110 D C -0.155 176.134 176.300 -0.019 0.000 1.117 110 D CA 0.032 54.013 54.000 -0.032 0.000 0.930 110 D CB 1.220 42.004 40.800 -0.026 0.000 1.010 110 D HN 0.793 nan 8.370 nan 0.000 0.514 111 D N 2.464 122.853 120.400 -0.018 0.000 3.038 111 D HA 0.033 4.673 4.640 -0.000 0.000 0.243 111 D C -0.444 175.870 176.300 0.024 0.000 1.245 111 D CA -0.184 53.819 54.000 0.006 0.000 0.871 111 D CB -0.187 40.620 40.800 0.012 0.000 1.089 111 D HN 0.152 nan 8.370 nan 0.000 0.464 112 T N 3.275 117.836 114.554 0.012 0.000 2.799 112 T HA 0.182 4.532 4.350 -0.000 0.000 0.296 112 T C -2.020 172.692 174.700 0.020 0.000 0.947 112 T CA -0.961 61.148 62.100 0.015 0.000 1.141 112 T CB 1.133 69.999 68.868 -0.004 0.000 0.891 112 T HN 0.296 nan 8.240 nan 0.000 0.533 113 P HA 0.325 nan 4.420 nan 0.000 0.271 113 P C -0.870 176.435 177.300 0.008 0.000 1.233 113 P CA -0.392 62.716 63.100 0.013 0.000 0.789 113 P CB 0.838 32.547 31.700 0.014 0.000 0.951 114 V N 2.253 122.167 119.914 0.000 0.000 2.857 114 V HA 0.203 4.323 4.120 -0.000 0.000 0.267 114 V C -2.656 173.438 176.094 0.000 0.000 1.193 114 V CA -1.201 61.107 62.300 0.015 0.000 0.933 114 V CB 1.361 33.210 31.823 0.042 0.000 1.073 114 V HN 0.598 nan 8.190 nan 0.000 0.479 115 P HA 0.358 nan 4.420 nan 0.000 0.269 115 P C -0.430 176.895 177.300 0.041 0.000 1.215 115 P CA 0.053 63.099 63.100 -0.090 0.000 0.780 115 P CB 0.519 32.190 31.700 -0.048 0.000 0.898 116 H N 1.058 120.132 119.070 0.007 0.000 2.813 116 H HA 0.220 4.775 4.556 -0.000 0.000 0.312 116 H C 0.028 175.360 175.328 0.007 0.000 1.228 116 H CA -0.595 55.456 56.048 0.006 0.000 1.154 116 H CB -1.570 28.195 29.762 0.005 0.000 1.418 116 H HN 0.561 nan 8.280 nan 0.000 0.525 117 N N -0.180 118.580 118.700 0.099 0.000 2.411 117 N HA -0.134 4.606 4.740 -0.000 0.000 0.286 117 N C 0.605 176.140 175.510 0.041 0.000 1.382 117 N CA 0.314 53.399 53.050 0.059 0.000 0.630 117 N CB -0.404 38.117 38.487 0.057 0.000 0.904 117 N HN 0.687 nan 8.380 nan 0.000 0.516 118 G N 0.025 108.839 108.800 0.023 0.000 2.645 118 G HA2 0.172 4.132 3.960 -0.000 0.000 0.210 118 G HA3 0.172 4.132 3.960 -0.000 0.000 0.210 118 G C -0.119 174.789 174.900 0.013 0.000 1.304 118 G CA 0.259 45.367 45.100 0.013 0.000 0.556 118 G HN 0.537 nan 8.290 nan 0.000 1.003 119 C N 2.504 121.812 119.300 0.014 0.000 2.264 119 C HA 0.641 5.101 4.460 -0.000 0.000 0.324 119 C C 0.832 175.839 174.990 0.029 0.000 1.267 119 C CA -1.104 57.925 59.018 0.018 0.000 1.618 119 C CB 0.006 27.756 27.740 0.017 0.000 2.278 119 C HN 0.555 nan 8.230 nan 0.000 0.499 120 R N 3.824 124.339 120.500 0.026 0.000 2.523 120 R HA 0.066 4.406 4.340 -0.000 0.000 0.281 120 R C -2.349 173.978 176.300 0.044 0.000 0.969 120 R CA -0.041 56.077 56.100 0.030 0.000 1.093 120 R CB 0.129 30.441 30.300 0.019 0.000 0.917 120 R HN 0.457 nan 8.270 nan 0.000 0.408 121 P HA 0.128 nan 4.420 nan 0.000 0.278 121 P C -1.201 176.134 177.300 0.059 0.000 1.258 121 P CA -0.637 62.528 63.100 0.108 0.000 0.811 121 P CB 0.674 32.474 31.700 0.167 0.000 1.063 122 K N 1.466 121.897 120.400 0.052 0.000 2.469 122 K HA -0.061 4.259 4.320 -0.000 0.000 0.274 122 K C 1.378 177.866 176.600 -0.188 0.000 0.983 122 K CA 0.073 56.297 56.287 -0.106 0.000 0.974 122 K CB 0.289 32.662 32.500 -0.212 0.000 0.913 122 K HN 0.305 nan 8.250 nan 0.000 0.493 123 K N 3.284 123.583 120.400 -0.169 0.000 2.127 123 K HA -0.258 4.062 4.320 -0.000 0.000 0.208 123 K C 1.605 178.070 176.600 -0.226 0.000 1.047 123 K CA 1.860 58.058 56.287 -0.149 0.000 0.927 123 K CB 0.004 32.433 32.500 -0.117 0.000 0.716 123 K HN 0.566 nan 8.250 nan 0.000 0.450 124 K N -0.360 119.778 120.400 -0.437 0.000 2.360 124 K HA -0.145 4.175 4.320 -0.000 0.000 0.201 124 K C 0.166 176.473 176.600 -0.488 0.000 1.046 124 K CA 1.118 57.061 56.287 -0.573 0.000 0.940 124 K CB 0.066 32.018 32.500 -0.914 0.000 0.748 124 K HN 0.163 nan 8.250 nan 0.000 0.465 125 F N 0.062 119.984 119.950 -0.047 0.000 2.735 125 F HA 0.343 4.870 4.527 -0.000 0.000 0.308 125 F C 0.462 176.245 175.800 -0.028 0.000 1.112 125 F CA -0.668 57.304 58.000 -0.047 0.000 1.235 125 F CB 0.170 39.138 39.000 -0.054 0.000 1.027 125 F HN -0.258 nan 8.300 nan 0.000 0.528 126 R N 0.000 120.546 120.500 0.076 0.000 2.786 126 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 126 R CA 0.000 56.130 56.100 0.051 0.000 0.921 126 R CB 0.000 30.308 30.300 0.013 0.000 0.687 126 R HN 0.000 nan 8.270 nan 0.000 0.535