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 3f1e_1_K DATA FIRST_RESID 11 DATA SEQUENCE KRQVASGRAY IHASYNNTIV TITDPDGNPI TWSSGGVIGY KGSRKGTPYA DATA SEQUENCE AQLAALDAAK KAMAYGMQSV DVIVRGTGAG REQAIRALQA SGLQVKSIVD DATA SEQUENCE DTPVPHNGCR PKKK 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 0.000 176.674 176.600 0.123 0.000 0.988 11 K CA 0.000 56.344 56.287 0.094 0.000 0.838 11 K CB 0.000 32.545 32.500 0.075 0.000 1.064 12 R N 1.455 122.004 120.500 0.083 0.000 2.580 12 R HA 0.178 4.518 4.340 -0.000 0.000 0.267 12 R C -0.711 175.638 176.300 0.081 0.000 1.125 12 R CA -0.169 55.970 56.100 0.065 0.000 1.188 12 R CB 0.688 31.009 30.300 0.035 0.000 1.155 12 R HN 0.016 nan 8.270 nan 0.000 0.586 13 Q N 0.847 120.676 119.800 0.048 0.000 2.271 13 Q HA 0.196 4.536 4.340 -0.000 0.000 0.273 13 Q C -1.017 175.016 176.000 0.054 0.000 1.051 13 Q CA 0.191 56.026 55.803 0.054 0.000 0.901 13 Q CB 0.910 29.651 28.738 0.006 0.000 1.174 13 Q HN 0.365 nan 8.270 nan 0.000 0.385 14 V N -1.154 118.803 119.914 0.073 0.000 2.891 14 V HA 0.753 4.873 4.120 -0.000 0.000 0.304 14 V C 0.217 176.345 176.094 0.056 0.000 1.171 14 V CA -0.505 61.828 62.300 0.055 0.000 0.943 14 V CB 1.551 33.405 31.823 0.051 0.000 1.037 14 V HN 0.600 nan 8.190 nan 0.000 0.427 15 A N 2.202 125.047 122.820 0.041 0.000 1.970 15 A HA 0.236 4.556 4.320 -0.000 0.000 0.216 15 A C 1.443 179.046 177.584 0.032 0.000 1.170 15 A CA 1.403 53.462 52.037 0.037 0.000 0.645 15 A CB -0.171 18.845 19.000 0.027 0.000 0.816 15 A HN 1.135 nan 8.150 nan 0.000 0.447 16 S N -1.251 114.467 115.700 0.030 0.000 2.562 16 S HA 0.582 5.052 4.470 -0.000 0.000 0.275 16 S C 0.211 174.831 174.600 0.033 0.000 1.281 16 S CA 0.197 58.413 58.200 0.026 0.000 1.045 16 S CB 0.944 64.157 63.200 0.022 0.000 0.962 16 S HN 1.059 nan 8.310 nan 0.000 0.503 17 G N 3.032 111.851 108.800 0.030 0.000 2.494 17 G HA2 0.580 4.540 3.960 -0.000 0.000 0.308 17 G HA3 0.580 4.540 3.960 -0.000 0.000 0.308 17 G C -2.031 172.891 174.900 0.037 0.000 1.263 17 G CA -0.885 44.238 45.100 0.039 0.000 0.840 17 G HN 0.707 nan 8.290 nan 0.000 0.479 18 R N -0.926 119.609 120.500 0.058 0.000 2.548 18 R HA 0.678 5.018 4.340 -0.000 0.000 0.280 18 R C -0.843 175.518 176.300 0.101 0.000 1.061 18 R CA -0.521 55.611 56.100 0.054 0.000 0.915 18 R CB 2.354 32.699 30.300 0.076 0.000 1.210 18 R HN 0.877 nan 8.270 nan 0.000 0.442 19 A N 2.963 125.808 122.820 0.042 0.000 2.273 19 A HA 0.577 4.897 4.320 -0.000 0.000 0.315 19 A C -1.312 176.306 177.584 0.057 0.000 1.256 19 A CA -0.491 51.598 52.037 0.088 0.000 0.851 19 A CB 0.339 19.366 19.000 0.044 0.000 1.172 19 A HN 0.606 nan 8.150 nan 0.000 0.508 20 Y N 1.681 121.994 120.300 0.022 0.000 2.308 20 Y HA 0.514 5.064 4.550 -0.000 0.000 0.329 20 Y C -0.044 175.881 175.900 0.041 0.000 1.111 20 Y CA -0.390 57.727 58.100 0.028 0.000 1.179 20 Y CB 1.334 39.811 38.460 0.028 0.000 1.201 20 Y HN 0.505 nan 8.280 nan 0.000 0.483 21 I N 3.054 123.717 120.570 0.156 0.000 2.355 21 I HA 0.179 4.349 4.170 -0.000 0.000 0.288 21 I C -0.643 175.556 176.117 0.137 0.000 0.999 21 I CA -0.642 60.727 61.300 0.116 0.000 1.163 21 I CB 0.998 39.022 38.000 0.041 0.000 1.316 21 I HN 0.520 nan 8.210 nan 0.000 0.454 22 H N 5.897 124.994 119.070 0.045 0.000 2.661 22 H HA 0.776 5.332 4.556 -0.000 0.000 0.290 22 H C -0.703 174.611 175.328 -0.023 0.000 1.082 22 H CA -0.549 55.507 56.048 0.014 0.000 1.234 22 H CB 0.903 30.671 29.762 0.011 0.000 1.387 22 H HN 0.698 nan 8.280 nan 0.000 0.476 23 A N 4.682 127.292 122.820 -0.351 0.000 2.273 23 A HA 0.478 4.798 4.320 -0.000 0.000 0.320 23 A C -0.029 177.272 177.584 -0.472 0.000 1.358 23 A CA -0.221 51.632 52.037 -0.307 0.000 0.910 23 A CB 0.071 18.940 19.000 -0.217 0.000 1.159 23 A HN 0.746 nan 8.150 nan 0.000 0.526 24 S N 1.707 117.177 115.700 -0.383 0.000 2.768 24 S HA 0.599 5.069 4.470 -0.000 0.000 0.300 24 S C 0.428 174.801 174.600 -0.379 0.000 1.122 24 S CA -0.397 57.555 58.200 -0.413 0.000 0.995 24 S CB 0.345 63.477 63.200 -0.115 0.000 1.195 24 S HN 0.524 nan 8.310 nan 0.000 0.547 25 Y N 0.110 120.394 120.300 -0.026 0.000 2.517 25 Y HA 0.301 4.851 4.550 -0.000 0.000 0.281 25 Y C 2.005 177.902 175.900 -0.005 0.000 1.125 25 Y CA 0.314 58.404 58.100 -0.016 0.000 1.283 25 Y CB -0.661 37.790 38.460 -0.014 0.000 1.042 25 Y HN 0.620 nan 8.280 nan 0.000 0.547 26 N N -0.541 118.246 118.700 0.146 0.000 2.356 26 N HA 0.013 4.753 4.740 -0.000 0.000 0.178 26 N C -0.034 175.513 175.510 0.062 0.000 1.075 26 N CA 0.157 53.264 53.050 0.095 0.000 0.889 26 N CB 0.329 38.873 38.487 0.094 0.000 0.999 26 N HN 0.128 nan 8.380 nan 0.000 0.464 27 N N -1.158 117.569 118.700 0.046 0.000 3.348 27 N HA 0.215 4.955 4.740 -0.000 0.000 0.233 27 N C -2.086 173.441 175.510 0.029 0.000 1.440 27 N CA -0.238 52.839 53.050 0.045 0.000 0.887 27 N CB 1.341 39.872 38.487 0.073 0.000 1.410 27 N HN -0.265 nan 8.380 nan 0.000 0.502 28 T N 1.119 115.701 114.554 0.046 0.000 2.903 28 T HA 0.798 5.148 4.350 -0.000 0.000 0.299 28 T C -0.871 173.890 174.700 0.102 0.000 1.093 28 T CA -0.560 61.569 62.100 0.049 0.000 1.002 28 T CB 0.767 69.639 68.868 0.008 0.000 1.127 28 T HN 0.539 nan 8.240 nan 0.000 0.488 29 I N -0.260 120.392 120.570 0.136 0.000 3.093 29 I HA 0.907 5.077 4.170 -0.000 0.000 0.308 29 I C -1.632 174.580 176.117 0.158 0.000 1.303 29 I CA -1.321 60.075 61.300 0.159 0.000 0.975 29 I CB 2.119 40.216 38.000 0.162 0.000 1.286 29 I HN 0.567 nan 8.210 nan 0.000 0.459 30 V N 0.078 120.092 119.914 0.166 0.000 3.147 30 V HA 0.879 4.999 4.120 -0.000 0.000 0.306 30 V C -0.687 175.516 176.094 0.182 0.000 1.209 30 V CA -0.474 61.919 62.300 0.155 0.000 1.023 30 V CB 1.559 33.447 31.823 0.109 0.000 1.059 30 V HN 1.045 nan 8.190 nan 0.000 0.435 31 T N 3.329 117.985 114.554 0.171 0.000 3.395 31 T HA 0.561 4.911 4.350 -0.000 0.000 0.330 31 T C -0.948 173.839 174.700 0.145 0.000 1.076 31 T CA -0.490 61.709 62.100 0.165 0.000 1.070 31 T CB 0.777 69.717 68.868 0.120 0.000 1.119 31 T HN 0.990 nan 8.240 nan 0.000 0.462 32 I N 2.936 123.562 120.570 0.094 0.000 2.532 32 I HA 0.664 4.834 4.170 -0.000 0.000 0.292 32 I C 0.484 176.635 176.117 0.057 0.000 1.014 32 I CA -0.546 60.799 61.300 0.075 0.000 1.340 32 I CB 0.931 38.940 38.000 0.014 0.000 1.422 32 I HN 0.617 nan 8.210 nan 0.000 0.528 33 T N 2.566 117.170 114.554 0.084 0.000 2.838 33 T HA 0.405 4.755 4.350 -0.000 0.000 0.292 33 T C -0.909 173.830 174.700 0.065 0.000 1.113 33 T CA -0.512 61.629 62.100 0.067 0.000 1.008 33 T CB 1.763 70.686 68.868 0.092 0.000 1.259 33 T HN 0.828 nan 8.240 nan 0.000 0.520 34 D N 0.890 121.324 120.400 0.056 0.000 2.411 34 D HA 0.340 4.980 4.640 -0.000 0.000 0.251 34 D C -1.924 174.412 176.300 0.060 0.000 1.201 34 D CA -1.889 52.144 54.000 0.055 0.000 0.996 34 D CB -0.156 40.675 40.800 0.051 0.000 1.101 34 D HN 0.187 nan 8.370 nan 0.000 0.504 35 P HA -0.056 nan 4.420 nan 0.000 0.225 35 P C 0.318 177.647 177.300 0.048 0.000 1.148 35 P CA 0.941 64.069 63.100 0.046 0.000 0.779 35 P CB 0.189 31.909 31.700 0.034 0.000 0.780 36 D N -1.820 118.607 120.400 0.045 0.000 2.305 36 D HA 0.110 4.750 4.640 -0.000 0.000 0.206 36 D C 1.585 177.913 176.300 0.047 0.000 0.974 36 D CA 1.186 55.209 54.000 0.040 0.000 0.871 36 D CB -0.162 40.656 40.800 0.029 0.000 0.947 36 D HN 0.150 nan 8.370 nan 0.000 0.516 37 G N 0.833 109.668 108.800 0.057 0.000 2.143 37 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.175 37 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.175 37 G C -0.219 174.684 174.900 0.004 0.000 1.004 37 G CA -0.589 44.544 45.100 0.055 0.000 0.671 37 G HN 0.153 nan 8.290 nan 0.000 0.512 38 N N 2.010 120.718 118.700 0.013 0.000 2.485 38 N HA 0.382 5.122 4.740 -0.000 0.000 0.243 38 N C -2.886 172.628 175.510 0.006 0.000 0.987 38 N CA -1.118 51.932 53.050 -0.000 0.000 0.940 38 N CB 1.653 40.147 38.487 0.011 0.000 1.122 38 N HN 0.084 nan 8.380 nan 0.000 0.509 39 P HA 0.005 nan 4.420 nan 0.000 0.263 39 P C 0.790 178.097 177.300 0.013 0.000 1.175 39 P CA 0.006 63.103 63.100 -0.005 0.000 0.761 39 P CB 0.888 32.575 31.700 -0.023 0.000 0.794 40 I N 0.114 120.676 120.570 -0.013 0.000 3.172 40 I HA 0.150 4.320 4.170 -0.000 0.000 0.278 40 I C 0.673 176.683 176.117 -0.179 0.000 1.174 40 I CA 1.213 62.461 61.300 -0.087 0.000 1.445 40 I CB -0.564 37.345 38.000 -0.153 0.000 1.175 40 I HN 0.276 nan 8.210 nan 0.000 0.447 41 T N 1.999 116.490 114.554 -0.105 0.000 3.003 41 T HA 0.385 4.735 4.350 -0.000 0.000 0.354 41 T C -1.789 172.940 174.700 0.049 0.000 1.651 41 T CA -0.651 61.381 62.100 -0.113 0.000 1.103 41 T CB 2.313 70.982 68.868 -0.331 0.000 1.450 41 T HN 0.318 nan 8.240 nan 0.000 0.484 42 W N 0.583 121.828 121.300 -0.091 0.000 3.040 42 W HA 0.882 5.542 4.660 -0.000 0.000 0.344 42 W C -1.086 175.404 176.519 -0.048 0.000 1.201 42 W CA -1.035 56.273 57.345 -0.062 0.000 1.119 42 W CB 1.054 30.478 29.460 -0.059 0.000 1.478 42 W HN 0.803 nan 8.180 nan 0.000 0.586 43 S N 0.324 116.152 115.700 0.213 0.000 2.615 43 S HA 0.669 5.138 4.470 -0.000 0.000 0.268 43 S C -1.076 173.683 174.600 0.265 0.000 1.146 43 S CA 0.231 58.432 58.200 0.001 0.000 0.818 43 S CB 1.104 64.236 63.200 -0.114 0.000 1.111 43 S HN 1.231 nan 8.310 nan 0.000 0.465 44 S N 0.182 115.983 115.700 0.168 0.000 2.703 44 S HA 0.612 5.082 4.470 -0.000 0.000 0.273 44 S C 1.084 175.754 174.600 0.116 0.000 1.178 44 S CA 0.019 58.330 58.200 0.186 0.000 0.838 44 S CB 0.433 63.801 63.200 0.280 0.000 1.178 44 S HN 1.420 nan 8.310 nan 0.000 0.494 45 G N 0.472 109.346 108.800 0.124 0.000 2.418 45 G HA2 0.136 4.096 3.960 -0.000 0.000 0.217 45 G HA3 0.136 4.096 3.960 -0.000 0.000 0.217 45 G C 1.343 176.333 174.900 0.149 0.000 1.158 45 G CA 1.020 46.203 45.100 0.139 0.000 0.771 45 G HN 1.287 nan 8.290 nan 0.000 0.545 46 G N 0.468 109.347 108.800 0.132 0.000 2.402 46 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.216 46 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.216 46 G C 1.801 176.732 174.900 0.051 0.000 1.162 46 G CA 1.212 46.374 45.100 0.104 0.000 0.777 46 G HN 0.317 nan 8.290 nan 0.000 0.539 47 V N 1.739 121.684 119.914 0.052 0.000 2.324 47 V HA -0.228 3.892 4.120 -0.000 0.000 0.250 47 V C 2.791 178.840 176.094 -0.076 0.000 1.060 47 V CA 1.340 63.616 62.300 -0.040 0.000 1.042 47 V CB -0.485 31.264 31.823 -0.124 0.000 0.650 47 V HN 0.250 nan 8.190 nan 0.000 0.450 48 I N 0.431 120.963 120.570 -0.063 0.000 2.142 48 I HA -0.067 4.103 4.170 -0.000 0.000 0.240 48 I C 1.929 177.938 176.117 -0.181 0.000 1.078 48 I CA 2.199 63.430 61.300 -0.115 0.000 1.343 48 I CB -1.398 36.544 38.000 -0.096 0.000 1.046 48 I HN 0.542 nan 8.210 nan 0.000 0.405 49 G N -2.415 106.264 108.800 -0.201 0.000 4.199 49 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.220 49 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.220 49 G C -0.079 174.668 174.900 -0.255 0.000 0.841 49 G CA -0.567 44.386 45.100 -0.246 0.000 0.973 49 G HN 0.215 nan 8.290 nan 0.000 0.743 50 Y N 0.928 121.233 120.300 0.008 0.000 2.458 50 Y HA 0.715 5.265 4.550 -0.000 0.000 0.322 50 Y C 0.723 176.638 175.900 0.026 0.000 1.259 50 Y CA -0.493 57.619 58.100 0.020 0.000 1.302 50 Y CB 1.343 39.816 38.460 0.021 0.000 1.314 50 Y HN -0.097 nan 8.280 nan 0.000 0.509 51 K N -0.226 120.319 120.400 0.243 0.000 2.502 51 K HA 0.507 4.827 4.320 -0.000 0.000 0.257 51 K C 0.178 176.838 176.600 0.101 0.000 0.938 51 K CA -0.397 55.970 56.287 0.134 0.000 0.819 51 K CB 2.282 34.842 32.500 0.099 0.000 1.333 51 K HN 0.790 nan 8.250 nan 0.000 0.434 52 G N 1.408 110.252 108.800 0.073 0.000 2.793 52 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.334 52 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.334 52 G C 1.087 176.011 174.900 0.040 0.000 1.186 52 G CA 1.105 46.236 45.100 0.052 0.000 0.960 52 G HN 0.535 nan 8.290 nan 0.000 0.562 53 S N 0.960 116.674 115.700 0.024 0.000 2.336 53 S HA -0.004 4.466 4.470 -0.000 0.000 0.216 53 S C 2.349 176.922 174.600 -0.045 0.000 1.032 53 S CA 1.470 59.670 58.200 -0.000 0.000 0.973 53 S CB -0.280 62.917 63.200 -0.004 0.000 0.888 53 S HN 0.610 nan 8.310 nan 0.000 0.455 54 R N 2.044 122.488 120.500 -0.094 0.000 2.165 54 R HA -0.172 4.168 4.340 -0.000 0.000 0.254 54 R C 1.937 178.067 176.300 -0.283 0.000 1.153 54 R CA 1.321 57.233 56.100 -0.314 0.000 0.971 54 R CB -0.834 29.137 30.300 -0.548 0.000 0.878 54 R HN 0.472 nan 8.270 nan 0.000 0.449 55 K N -0.064 120.291 120.400 -0.075 0.000 2.089 55 K HA -0.131 4.189 4.320 -0.000 0.000 0.210 55 K C 2.058 178.650 176.600 -0.013 0.000 1.048 55 K CA 1.585 57.881 56.287 0.015 0.000 0.926 55 K CB -0.397 32.145 32.500 0.071 0.000 0.714 55 K HN 0.397 nan 8.250 nan 0.000 0.448 56 G N 1.018 109.806 108.800 -0.020 0.000 2.956 56 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.207 56 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.207 56 G C 0.213 175.095 174.900 -0.030 0.000 1.162 56 G CA 0.001 45.093 45.100 -0.012 0.000 0.796 56 G HN 0.146 nan 8.290 nan 0.000 0.527 57 T N 2.210 116.723 114.554 -0.069 0.000 2.918 57 T HA 0.216 4.566 4.350 -0.000 0.000 0.302 57 T C -0.912 173.778 174.700 -0.017 0.000 1.045 57 T CA -0.944 61.122 62.100 -0.057 0.000 1.114 57 T CB 2.073 70.872 68.868 -0.115 0.000 0.965 57 T HN -0.046 nan 8.240 nan 0.000 0.540 58 P HA -0.175 nan 4.420 nan 0.000 0.215 58 P C 1.219 178.569 177.300 0.083 0.000 1.153 58 P CA 1.244 64.367 63.100 0.039 0.000 0.853 58 P CB -0.029 31.699 31.700 0.047 0.000 0.788 59 Y N 1.498 121.789 120.300 -0.016 0.000 2.145 59 Y HA -0.062 4.488 4.550 -0.000 0.000 0.286 59 Y C 2.588 178.523 175.900 0.058 0.000 1.145 59 Y CA 1.464 59.574 58.100 0.016 0.000 1.148 59 Y CB -1.266 37.203 38.460 0.016 0.000 0.981 59 Y HN -0.079 nan 8.280 nan 0.000 0.507 60 A N 0.525 123.286 122.820 -0.099 0.000 1.940 60 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 60 A C 2.433 179.990 177.584 -0.046 0.000 1.176 60 A CA 1.951 53.950 52.037 -0.063 0.000 0.631 60 A CB -1.445 17.492 19.000 -0.106 0.000 0.814 60 A HN 0.608 nan 8.150 nan 0.000 0.446 61 A N -0.727 122.073 122.820 -0.034 0.000 1.930 61 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 61 A C 2.168 179.733 177.584 -0.032 0.000 1.175 61 A CA 1.705 53.734 52.037 -0.015 0.000 0.627 61 A CB -0.569 18.428 19.000 -0.005 0.000 0.815 61 A HN 0.698 nan 8.150 nan 0.000 0.443 62 Q N 0.100 119.871 119.800 -0.049 0.000 1.956 62 Q HA -0.212 4.128 4.340 -0.000 0.000 0.208 62 Q C 2.011 177.960 176.000 -0.084 0.000 0.998 62 Q CA 2.166 57.943 55.803 -0.043 0.000 0.855 62 Q CB -0.406 28.336 28.738 0.005 0.000 0.928 62 Q HN 0.634 nan 8.270 nan 0.000 0.418 63 L N 0.390 121.497 121.223 -0.193 0.000 2.021 63 L HA -0.274 4.066 4.340 -0.000 0.000 0.215 63 L C 2.698 179.513 176.870 -0.092 0.000 1.074 63 L CA 1.443 56.182 54.840 -0.169 0.000 0.760 63 L CB -1.093 40.812 42.059 -0.257 0.000 0.889 63 L HN 0.414 nan 8.230 nan 0.000 0.433 64 A N 0.192 122.972 122.820 -0.066 0.000 1.877 64 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 64 A C 2.609 180.180 177.584 -0.022 0.000 1.186 64 A CA 1.867 53.885 52.037 -0.031 0.000 0.620 64 A CB -0.745 18.261 19.000 0.009 0.000 0.822 64 A HN 0.424 nan 8.150 nan 0.000 0.443 65 A N -0.289 122.523 122.820 -0.013 0.000 1.917 65 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 65 A C 2.205 179.781 177.584 -0.013 0.000 1.182 65 A CA 1.675 53.711 52.037 -0.003 0.000 0.633 65 A CB -0.605 18.396 19.000 0.002 0.000 0.819 65 A HN 0.496 nan 8.150 nan 0.000 0.448 66 L N -0.947 120.262 121.223 -0.024 0.000 1.973 66 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 66 L C 2.511 179.359 176.870 -0.037 0.000 1.073 66 L CA 1.546 56.372 54.840 -0.025 0.000 0.746 66 L CB -0.774 41.271 42.059 -0.024 0.000 0.891 66 L HN 0.358 nan 8.230 nan 0.000 0.433 67 D N 0.320 120.688 120.400 -0.054 0.000 2.191 67 D HA -0.248 4.392 4.640 -0.000 0.000 0.195 67 D C 2.018 178.268 176.300 -0.083 0.000 1.003 67 D CA 1.723 55.679 54.000 -0.074 0.000 0.867 67 D CB 0.192 40.934 40.800 -0.097 0.000 0.926 67 D HN 0.327 nan 8.370 nan 0.000 0.450 68 A N 0.466 123.246 122.820 -0.067 0.000 1.873 68 A HA 0.073 4.393 4.320 -0.000 0.000 0.215 68 A C 2.423 179.974 177.584 -0.055 0.000 1.186 68 A CA 2.503 54.502 52.037 -0.063 0.000 0.616 68 A CB -0.922 18.068 19.000 -0.016 0.000 0.823 68 A HN 0.315 nan 8.150 nan 0.000 0.442 69 A N -0.191 122.610 122.820 -0.032 0.000 1.897 69 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 69 A C 2.105 179.676 177.584 -0.022 0.000 1.181 69 A CA 1.845 53.869 52.037 -0.021 0.000 0.620 69 A CB -0.490 18.505 19.000 -0.008 0.000 0.821 69 A HN 0.573 nan 8.150 nan 0.000 0.443 70 K N 0.329 120.715 120.400 -0.024 0.000 2.000 70 K HA -0.280 4.040 4.320 -0.000 0.000 0.218 70 K C 1.924 178.517 176.600 -0.013 0.000 1.053 70 K CA 2.200 58.478 56.287 -0.016 0.000 0.946 70 K CB -0.352 32.133 32.500 -0.024 0.000 0.723 70 K HN 0.405 nan 8.250 nan 0.000 0.446 71 K N -0.070 120.305 120.400 -0.042 0.000 2.127 71 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 71 K C 2.176 178.743 176.600 -0.055 0.000 1.047 71 K CA 1.583 57.840 56.287 -0.050 0.000 0.927 71 K CB -0.238 32.183 32.500 -0.132 0.000 0.716 71 K HN 0.364 nan 8.250 nan 0.000 0.450 72 A N 1.124 123.897 122.820 -0.078 0.000 1.872 72 A HA -0.100 4.220 4.320 -0.000 0.000 0.214 72 A C 2.113 179.718 177.584 0.036 0.000 1.187 72 A CA 1.219 53.207 52.037 -0.081 0.000 0.614 72 A CB -0.383 18.579 19.000 -0.063 0.000 0.826 72 A HN 0.164 nan 8.150 nan 0.000 0.442 73 M N -0.291 119.333 119.600 0.040 0.000 2.202 73 M HA -0.180 4.300 4.480 -0.000 0.000 0.262 73 M C 2.454 178.812 176.300 0.096 0.000 1.063 73 M CA 1.234 56.569 55.300 0.058 0.000 1.097 73 M CB -0.460 32.161 32.600 0.034 0.000 1.382 73 M HN 0.510 nan 8.290 nan 0.000 0.413 74 A N -0.237 122.662 122.820 0.132 0.000 1.908 74 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 74 A C 1.545 179.249 177.584 0.200 0.000 1.181 74 A CA 1.548 53.681 52.037 0.160 0.000 0.627 74 A CB -1.050 18.070 19.000 0.200 0.000 0.818 74 A HN 0.512 nan 8.150 nan 0.000 0.445 75 Y N -0.389 119.909 120.300 -0.003 0.000 2.619 75 Y HA 0.282 4.832 4.550 -0.000 0.000 0.308 75 Y C 1.940 177.842 175.900 0.004 0.000 1.192 75 Y CA 0.158 58.259 58.100 0.001 0.000 1.319 75 Y CB -0.677 37.786 38.460 0.005 0.000 1.030 75 Y HN 0.502 nan 8.280 nan 0.000 0.517 76 G N -0.498 108.385 108.800 0.137 0.000 2.175 76 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.244 76 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.244 76 G C 0.415 175.357 174.900 0.071 0.000 0.982 76 G CA 0.098 45.244 45.100 0.077 0.000 0.641 76 G HN 0.264 nan 8.290 nan 0.000 0.527 77 M N 0.851 120.503 119.600 0.087 0.000 2.250 77 M HA 0.481 4.961 4.480 -0.000 0.000 0.337 77 M C 1.184 177.508 176.300 0.039 0.000 1.161 77 M CA 1.542 56.876 55.300 0.057 0.000 1.088 77 M CB 0.538 33.165 32.600 0.046 0.000 1.639 77 M HN 0.370 nan 8.290 nan 0.000 0.447 78 Q N 1.067 120.885 119.800 0.030 0.000 2.452 78 Q HA 0.199 4.539 4.340 -0.000 0.000 0.190 78 Q C -0.427 175.583 176.000 0.016 0.000 0.710 78 Q CA -0.042 55.774 55.803 0.022 0.000 0.917 78 Q CB 0.544 29.294 28.738 0.020 0.000 1.282 78 Q HN 0.734 nan 8.270 nan 0.000 0.447 79 S N 1.748 117.457 115.700 0.016 0.000 2.438 79 S HA 0.518 4.988 4.470 -0.000 0.000 0.293 79 S C -0.594 174.013 174.600 0.012 0.000 1.141 79 S CA -0.558 57.649 58.200 0.012 0.000 1.080 79 S CB 0.938 64.144 63.200 0.011 0.000 0.978 79 S HN 0.198 nan 8.310 nan 0.000 0.479 80 V N 2.401 122.318 119.914 0.006 0.000 2.638 80 V HA 0.672 4.792 4.120 -0.000 0.000 0.306 80 V C -1.256 174.832 176.094 -0.010 0.000 1.052 80 V CA -1.031 61.271 62.300 0.004 0.000 0.885 80 V CB 1.775 33.603 31.823 0.008 0.000 0.999 80 V HN 0.704 nan 8.190 nan 0.000 0.424 81 D N 3.594 123.983 120.400 -0.020 0.000 2.256 81 D HA 0.617 5.257 4.640 -0.000 0.000 0.250 81 D C -0.234 176.020 176.300 -0.077 0.000 1.093 81 D CA -0.051 53.923 54.000 -0.045 0.000 0.882 81 D CB 1.988 42.758 40.800 -0.050 0.000 1.185 81 D HN 0.573 nan 8.370 nan 0.000 0.437 82 V N 2.982 122.845 119.914 -0.086 0.000 2.581 82 V HA 0.489 4.609 4.120 -0.000 0.000 0.303 82 V C -0.095 175.901 176.094 -0.164 0.000 1.041 82 V CA -0.652 61.583 62.300 -0.108 0.000 0.907 82 V CB 1.432 33.219 31.823 -0.060 0.000 0.994 82 V HN 0.448 nan 8.190 nan 0.000 0.442 83 I N 5.216 125.642 120.570 -0.240 0.000 2.500 83 I HA 0.436 4.606 4.170 -0.000 0.000 0.286 83 I C -0.416 175.610 176.117 -0.152 0.000 1.063 83 I CA -0.800 60.338 61.300 -0.271 0.000 1.062 83 I CB 2.074 39.728 38.000 -0.578 0.000 1.223 83 I HN 0.469 nan 8.210 nan 0.000 0.435 84 V N 3.468 123.335 119.914 -0.079 0.000 2.716 84 V HA 0.728 4.848 4.120 -0.000 0.000 0.304 84 V C -0.257 175.828 176.094 -0.015 0.000 1.053 84 V CA -0.643 61.637 62.300 -0.033 0.000 0.984 84 V CB 1.743 33.543 31.823 -0.038 0.000 1.021 84 V HN 0.793 nan 8.190 nan 0.000 0.467 85 R N 1.668 122.160 120.500 -0.013 0.000 2.518 85 R HA 0.682 5.022 4.340 -0.000 0.000 0.287 85 R C -0.102 176.118 176.300 -0.135 0.000 1.135 85 R CA 0.146 56.229 56.100 -0.028 0.000 0.967 85 R CB 1.802 32.135 30.300 0.055 0.000 1.212 85 R HN 1.663 nan 8.270 nan 0.000 0.422 86 G N 0.091 108.805 108.800 -0.143 0.000 2.331 86 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.402 86 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.402 86 G C -0.302 174.475 174.900 -0.205 0.000 1.275 86 G CA -0.287 44.671 45.100 -0.237 0.000 1.003 86 G HN 0.384 nan 8.290 nan 0.000 0.500 87 T N -0.183 114.176 114.554 -0.326 0.000 3.488 87 T HA 0.507 4.857 4.350 -0.000 0.000 0.312 87 T C 0.929 175.427 174.700 -0.336 0.000 0.931 87 T CA 0.680 62.638 62.100 -0.237 0.000 0.982 87 T CB 0.592 69.410 68.868 -0.084 0.000 1.198 87 T HN 1.569 nan 8.240 nan 0.000 0.545 88 G N 0.862 109.392 108.800 -0.450 0.000 2.594 88 G HA2 0.467 4.427 3.960 -0.000 0.000 0.243 88 G HA3 0.467 4.427 3.960 -0.000 0.000 0.243 88 G C 0.865 175.681 174.900 -0.140 0.000 1.229 88 G CA -0.202 44.687 45.100 -0.352 0.000 0.843 88 G HN 0.417 nan 8.290 nan 0.000 0.578 89 A N 0.439 123.220 122.820 -0.064 0.000 2.233 89 A HA 0.410 4.730 4.320 -0.000 0.000 0.230 89 A C 1.685 179.255 177.584 -0.025 0.000 1.347 89 A CA 0.960 52.984 52.037 -0.022 0.000 1.087 89 A CB -0.494 18.510 19.000 0.007 0.000 0.871 89 A HN 1.173 nan 8.150 nan 0.000 0.519 90 G N -1.504 107.269 108.800 -0.045 0.000 2.989 90 G HA2 0.084 4.044 3.960 -0.000 0.000 0.221 90 G HA3 0.084 4.044 3.960 -0.000 0.000 0.221 90 G C 1.247 176.127 174.900 -0.034 0.000 1.050 90 G CA 0.418 45.500 45.100 -0.029 0.000 0.913 90 G HN 0.427 nan 8.290 nan 0.000 0.587 91 R N 1.255 121.721 120.500 -0.057 0.000 2.168 91 R HA -0.244 4.096 4.340 -0.000 0.000 0.242 91 R C 2.431 178.712 176.300 -0.031 0.000 1.123 91 R CA 2.725 58.791 56.100 -0.057 0.000 0.928 91 R CB -0.051 30.207 30.300 -0.071 0.000 0.873 91 R HN 0.392 nan 8.270 nan 0.000 0.434 92 E N 0.067 120.254 120.200 -0.022 0.000 2.107 92 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 92 E C 2.009 178.607 176.600 -0.003 0.000 0.982 92 E CA 0.790 57.183 56.400 -0.012 0.000 0.809 92 E CB -0.442 29.254 29.700 -0.007 0.000 0.756 92 E HN 0.311 nan 8.360 nan 0.000 0.459 93 Q N 0.657 120.457 119.800 0.001 0.000 2.061 93 Q HA -0.077 4.263 4.340 -0.000 0.000 0.204 93 Q C 2.295 178.300 176.000 0.009 0.000 0.984 93 Q CA 1.920 57.730 55.803 0.012 0.000 0.846 93 Q CB -0.672 28.079 28.738 0.020 0.000 0.902 93 Q HN 0.422 nan 8.270 nan 0.000 0.421 94 A N 0.989 123.811 122.820 0.003 0.000 1.892 94 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 94 A C 2.205 179.791 177.584 0.004 0.000 1.188 94 A CA 1.675 53.716 52.037 0.005 0.000 0.631 94 A CB -0.897 18.107 19.000 0.006 0.000 0.822 94 A HN 0.379 nan 8.150 nan 0.000 0.447 95 I N -1.362 119.208 120.570 -0.001 0.000 2.091 95 I HA -0.315 3.855 4.170 -0.000 0.000 0.239 95 I C 2.815 178.933 176.117 0.002 0.000 1.061 95 I CA 1.541 62.839 61.300 -0.003 0.000 1.317 95 I CB -0.432 37.563 38.000 -0.008 0.000 1.031 95 I HN 0.236 nan 8.210 nan 0.000 0.401 96 R N 0.864 121.367 120.500 0.005 0.000 2.113 96 R HA -0.200 4.139 4.340 -0.000 0.000 0.244 96 R C 2.307 178.614 176.300 0.012 0.000 1.142 96 R CA 1.912 58.018 56.100 0.009 0.000 0.953 96 R CB -1.161 29.148 30.300 0.015 0.000 0.860 96 R HN 0.481 nan 8.270 nan 0.000 0.438 97 A N 1.056 123.883 122.820 0.013 0.000 1.908 97 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 97 A C 2.231 179.820 177.584 0.008 0.000 1.181 97 A CA 1.189 53.233 52.037 0.012 0.000 0.627 97 A CB -0.640 18.365 19.000 0.009 0.000 0.818 97 A HN 0.281 nan 8.150 nan 0.000 0.445 98 L N -0.113 121.114 121.223 0.006 0.000 2.642 98 L HA -0.181 4.159 4.340 -0.000 0.000 0.236 98 L C 2.297 179.169 176.870 0.004 0.000 1.169 98 L CA 0.420 55.262 54.840 0.004 0.000 0.851 98 L CB -0.551 41.510 42.059 0.003 0.000 0.968 98 L HN 0.528 nan 8.230 nan 0.000 0.453 99 Q N 0.205 120.008 119.800 0.005 0.000 1.994 99 Q HA 0.053 4.393 4.340 -0.000 0.000 0.197 99 Q C 2.301 178.306 176.000 0.007 0.000 0.981 99 Q CA 1.255 57.061 55.803 0.005 0.000 0.838 99 Q CB -0.629 28.112 28.738 0.006 0.000 0.904 99 Q HN 0.342 nan 8.270 nan 0.000 0.460 100 A N 1.980 124.805 122.820 0.010 0.000 2.259 100 A HA -0.113 4.207 4.320 -0.000 0.000 0.212 100 A C 2.164 179.753 177.584 0.009 0.000 1.178 100 A CA 1.383 53.426 52.037 0.011 0.000 0.734 100 A CB -0.741 18.267 19.000 0.015 0.000 0.774 100 A HN 0.467 nan 8.150 nan 0.000 0.481 101 S N -1.346 114.358 115.700 0.007 0.000 2.419 101 S HA 0.176 4.646 4.470 -0.000 0.000 0.233 101 S C 1.655 176.258 174.600 0.006 0.000 1.016 101 S CA 1.257 59.460 58.200 0.005 0.000 0.974 101 S CB -0.704 62.498 63.200 0.004 0.000 0.786 101 S HN 1.941 nan 8.310 nan 0.000 0.492 102 G N 0.445 109.249 108.800 0.007 0.000 2.141 102 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.242 102 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.242 102 G C -0.139 174.766 174.900 0.008 0.000 0.982 102 G CA 0.138 45.242 45.100 0.008 0.000 0.662 102 G HN 0.438 nan 8.290 nan 0.000 0.527 103 L N 0.264 121.491 121.223 0.007 0.000 2.343 103 L HA 0.543 4.883 4.340 -0.000 0.000 0.275 103 L C 0.847 177.721 176.870 0.006 0.000 1.056 103 L CA -0.673 54.171 54.840 0.008 0.000 0.804 103 L CB 1.477 43.540 42.059 0.007 0.000 1.203 103 L HN 0.377 nan 8.230 nan 0.000 0.440 104 Q N 1.634 121.438 119.800 0.006 0.000 2.300 104 Q HA 0.116 4.456 4.340 -0.000 0.000 0.262 104 Q C 0.173 176.173 176.000 0.001 0.000 1.109 104 Q CA -0.143 55.662 55.803 0.004 0.000 0.905 104 Q CB 0.597 29.338 28.738 0.005 0.000 1.280 104 Q HN 0.439 nan 8.270 nan 0.000 0.426 105 V N 2.206 122.119 119.914 -0.001 0.000 3.387 105 V HA 0.005 4.125 4.120 -0.000 0.000 0.353 105 V C 1.596 177.685 176.094 -0.009 0.000 1.193 105 V CA 0.423 62.719 62.300 -0.006 0.000 1.379 105 V CB -1.360 30.459 31.823 -0.006 0.000 1.157 105 V HN 0.925 nan 8.190 nan 0.000 0.431 106 K N 1.948 122.344 120.400 -0.007 0.000 2.248 106 K HA -0.323 3.997 4.320 -0.000 0.000 0.216 106 K C 0.890 177.482 176.600 -0.013 0.000 0.902 106 K CA 2.778 59.059 56.287 -0.009 0.000 0.975 106 K CB -0.242 32.253 32.500 -0.008 0.000 1.016 106 K HN 0.927 nan 8.250 nan 0.000 0.508 107 S N -1.276 114.412 115.700 -0.021 0.000 2.543 107 S HA 0.503 4.973 4.470 -0.000 0.000 0.273 107 S C -0.648 173.929 174.600 -0.038 0.000 1.152 107 S CA -1.218 56.967 58.200 -0.025 0.000 0.910 107 S CB 1.320 64.505 63.200 -0.025 0.000 1.105 107 S HN 0.213 nan 8.310 nan 0.000 0.465 108 I N 2.359 122.908 120.570 -0.035 0.000 2.437 108 I HA 0.708 4.878 4.170 -0.000 0.000 0.298 108 I C -0.826 175.263 176.117 -0.047 0.000 0.984 108 I CA -1.086 60.188 61.300 -0.044 0.000 1.214 108 I CB 1.872 39.853 38.000 -0.033 0.000 1.365 108 I HN 0.534 nan 8.210 nan 0.000 0.469 109 V N 3.707 123.584 119.914 -0.062 0.000 2.777 109 V HA 0.219 4.339 4.120 -0.000 0.000 0.306 109 V C -0.936 175.123 176.094 -0.059 0.000 1.112 109 V CA -0.719 61.546 62.300 -0.058 0.000 0.917 109 V CB 2.263 34.045 31.823 -0.069 0.000 1.018 109 V HN 0.648 nan 8.190 nan 0.000 0.426 110 D N 2.773 123.150 120.400 -0.039 0.000 2.249 110 D HA 0.385 5.025 4.640 -0.000 0.000 0.246 110 D C -0.483 175.803 176.300 -0.023 0.000 1.114 110 D CA 0.116 54.097 54.000 -0.031 0.000 0.854 110 D CB 1.687 42.474 40.800 -0.021 0.000 1.132 110 D HN 0.637 nan 8.370 nan 0.000 0.461 111 D N 2.790 123.179 120.400 -0.018 0.000 2.952 111 D HA 0.064 4.704 4.640 -0.000 0.000 0.373 111 D C -0.744 175.565 176.300 0.015 0.000 1.360 111 D CA -0.361 53.639 54.000 -0.000 0.000 0.788 111 D CB 0.047 40.848 40.800 0.001 0.000 1.192 111 D HN 0.158 nan 8.370 nan 0.000 0.462 112 T N 3.587 118.144 114.554 0.006 0.000 2.793 112 T HA 0.146 4.496 4.350 -0.000 0.000 0.289 112 T C -2.077 172.631 174.700 0.013 0.000 0.956 112 T CA -0.622 61.482 62.100 0.006 0.000 1.177 112 T CB 0.839 69.703 68.868 -0.008 0.000 0.897 112 T HN 0.253 nan 8.240 nan 0.000 0.533 113 P HA 0.227 nan 4.420 nan 0.000 0.266 113 P C -0.744 176.557 177.300 0.002 0.000 1.193 113 P CA -0.188 62.919 63.100 0.010 0.000 0.770 113 P CB 0.707 32.419 31.700 0.021 0.000 0.836 114 V N 3.513 123.415 119.914 -0.020 0.000 2.903 114 V HA 0.340 4.460 4.120 -0.000 0.000 0.289 114 V C -2.509 173.540 176.094 -0.074 0.000 1.355 114 V CA -1.304 60.986 62.300 -0.017 0.000 0.953 114 V CB 1.981 33.813 31.823 0.016 0.000 1.102 114 V HN 0.642 nan 8.190 nan 0.000 0.435 115 P HA 0.479 nan 4.420 nan 0.000 0.276 115 P C -0.726 176.544 177.300 -0.050 0.000 1.261 115 P CA -0.209 62.825 63.100 -0.111 0.000 0.800 115 P CB 0.624 32.304 31.700 -0.034 0.000 1.066 116 H N 0.490 119.566 119.070 0.009 0.000 2.713 116 H HA 0.231 4.787 4.556 -0.000 0.000 0.294 116 H C 0.034 175.366 175.328 0.006 0.000 1.366 116 H CA -0.564 55.488 56.048 0.007 0.000 1.139 116 H CB -1.520 28.246 29.762 0.006 0.000 1.487 116 H HN 0.509 nan 8.280 nan 0.000 0.504 117 N N 0.330 119.090 118.700 0.100 0.000 2.438 117 N HA -0.170 4.570 4.740 -0.000 0.000 0.295 117 N C 0.557 176.095 175.510 0.046 0.000 1.416 117 N CA 0.563 53.647 53.050 0.058 0.000 0.646 117 N CB -0.151 38.367 38.487 0.052 0.000 0.955 117 N HN 0.739 nan 8.380 nan 0.000 0.502 118 G N 0.639 109.454 108.800 0.026 0.000 2.920 118 G HA2 0.073 4.033 3.960 -0.000 0.000 0.215 118 G HA3 0.073 4.033 3.960 -0.000 0.000 0.215 118 G C -0.090 174.816 174.900 0.010 0.000 1.523 118 G CA 0.154 45.265 45.100 0.019 0.000 0.667 118 G HN 0.577 nan 8.290 nan 0.000 1.029 119 C N 2.622 121.925 119.300 0.005 0.000 2.394 119 C HA 0.605 5.065 4.460 -0.000 0.000 0.362 119 C C 0.975 175.968 174.990 0.005 0.000 1.268 119 C CA -0.683 58.337 59.018 0.003 0.000 1.828 119 C CB -0.149 27.591 27.740 -0.000 0.000 2.442 119 C HN 0.426 nan 8.230 nan 0.000 0.549 120 R N 3.706 124.209 120.500 0.005 0.000 2.458 120 R HA 0.191 4.531 4.340 -0.000 0.000 0.303 120 R C -1.821 174.481 176.300 0.003 0.000 1.013 120 R CA -0.578 55.525 56.100 0.004 0.000 1.026 120 R CB 0.279 30.581 30.300 0.003 0.000 0.948 120 R HN 0.569 nan 8.270 nan 0.000 0.417 121 P HA 0.081 nan 4.420 nan 0.000 0.275 121 P C -0.913 176.388 177.300 0.001 0.000 1.266 121 P CA -0.566 62.536 63.100 0.003 0.000 0.793 121 P CB 0.524 32.225 31.700 0.003 0.000 1.074 122 K N 0.843 121.243 120.400 0.000 0.000 2.319 122 K HA -0.018 4.302 4.320 -0.000 0.000 0.265 122 K C 1.425 178.021 176.600 -0.006 0.000 1.000 122 K CA -0.209 56.077 56.287 -0.002 0.000 0.943 122 K CB 0.329 32.829 32.500 -0.001 0.000 0.950 122 K HN 0.213 nan 8.250 nan 0.000 0.485 123 K N 1.894 122.290 120.400 -0.006 0.000 2.228 123 K HA -0.173 4.147 4.320 -0.000 0.000 0.205 123 K C 0.637 177.229 176.600 -0.013 0.000 1.045 123 K CA 1.455 57.737 56.287 -0.008 0.000 0.931 123 K CB 0.106 32.602 32.500 -0.007 0.000 0.727 123 K HN 0.392 nan 8.250 nan 0.000 0.458 124 K N 0.000 120.390 120.400 -0.017 0.000 2.780 124 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 124 K CA 0.000 56.271 56.287 -0.026 0.000 0.838 124 K CB 0.000 32.481 32.500 -0.031 0.000 1.064 124 K HN 0.000 nan 8.250 nan 0.000 0.543