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 3n1t_1_F DATA FIRST_RESID 3 DATA SEQUENCE EETIFSKIIR REIPSDIVYQ DDLVTAFRDI SPQAPTHILI IPNILIPTVN DATA SEQUENCE DVSAEHEQAL GRMITVAAKI AEQEGIAEDG YRLIMNTNRH GGQEVYHIAM DATA SEQUENCE HLLGGRPLGP MLAHK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.646 176.600 0.077 0.000 1.382 3 E CA 0.000 56.443 56.400 0.071 0.000 0.976 3 E CB 0.000 29.769 29.700 0.115 0.000 0.812 4 E N -0.278 119.977 120.200 0.091 0.000 2.641 4 E HA 0.108 4.458 4.350 0.000 0.000 0.224 4 E C 0.144 176.783 176.600 0.065 0.000 0.951 4 E CA 0.134 56.574 56.400 0.066 0.000 1.102 4 E CB 0.766 30.491 29.700 0.042 0.000 1.091 4 E HN 0.478 nan 8.360 nan 0.000 0.507 5 T N -1.311 113.300 114.554 0.096 0.000 2.884 5 T HA 0.312 4.662 4.350 0.000 0.000 0.277 5 T C 1.386 176.109 174.700 0.038 0.000 0.976 5 T CA -0.421 61.697 62.100 0.030 0.000 0.956 5 T CB 0.857 69.689 68.868 -0.059 0.000 1.113 5 T HN 0.121 nan 8.240 nan 0.000 0.554 6 I N -0.927 119.642 120.570 -0.001 0.000 2.530 6 I HA -0.027 4.144 4.170 0.000 0.000 0.257 6 I C 1.896 178.105 176.117 0.153 0.000 1.179 6 I CA 1.185 62.518 61.300 0.055 0.000 1.440 6 I CB -1.082 36.962 38.000 0.072 0.000 1.087 6 I HN 0.377 nan 8.210 nan 0.000 0.440 7 F N 1.461 121.368 119.950 -0.073 0.000 2.216 7 F HA -0.126 4.401 4.527 0.000 0.000 0.300 7 F C 2.654 178.351 175.800 -0.172 0.000 1.085 7 F CA 0.837 58.724 58.000 -0.188 0.000 1.326 7 F CB -1.260 37.553 39.000 -0.312 0.000 1.027 7 F HN 0.084 nan 8.300 nan 0.000 0.497 8 S N -0.167 115.621 115.700 0.147 0.000 2.383 8 S HA -0.167 4.304 4.470 0.000 0.000 0.227 8 S C 1.907 176.522 174.600 0.025 0.000 1.026 8 S CA 1.111 59.375 58.200 0.106 0.000 0.981 8 S CB -0.088 63.189 63.200 0.128 0.000 0.818 8 S HN 0.230 nan 8.310 nan 0.000 0.472 9 K N 1.487 121.893 120.400 0.010 0.000 2.103 9 K HA 0.169 4.490 4.320 0.000 0.000 0.204 9 K C 1.758 178.305 176.600 -0.089 0.000 1.052 9 K CA 0.757 57.028 56.287 -0.027 0.000 0.945 9 K CB -0.368 32.121 32.500 -0.017 0.000 0.722 9 K HN 0.319 nan 8.250 nan 0.000 0.443 10 I N 0.385 120.860 120.570 -0.159 0.000 2.226 10 I HA -0.263 3.907 4.170 0.000 0.000 0.245 10 I C 1.993 177.939 176.117 -0.285 0.000 1.100 10 I CA 1.210 62.312 61.300 -0.331 0.000 1.374 10 I CB -0.221 37.352 38.000 -0.712 0.000 1.057 10 I HN 0.074 nan 8.210 nan 0.000 0.413 11 I N 0.380 120.824 120.570 -0.209 0.000 2.208 11 I HA -0.282 3.888 4.170 0.000 0.000 0.245 11 I C 2.240 178.316 176.117 -0.069 0.000 1.097 11 I CA 1.501 62.735 61.300 -0.110 0.000 1.363 11 I CB -0.288 37.694 38.000 -0.029 0.000 1.051 11 I HN 0.123 nan 8.210 nan 0.000 0.413 12 R N 0.641 121.109 120.500 -0.054 0.000 2.319 12 R HA 0.143 4.484 4.340 0.000 0.000 0.204 12 R C 0.032 176.304 176.300 -0.048 0.000 0.954 12 R CA -0.049 56.029 56.100 -0.036 0.000 1.066 12 R CB 0.046 30.336 30.300 -0.018 0.000 0.991 12 R HN 0.236 nan 8.270 nan 0.000 0.486 13 R N 0.363 120.819 120.500 -0.074 0.000 3.333 13 R HA -0.211 4.130 4.340 0.000 0.000 0.256 13 R C -0.258 176.008 176.300 -0.056 0.000 1.010 13 R CA 0.766 56.822 56.100 -0.073 0.000 0.680 13 R CB -1.468 28.796 30.300 -0.059 0.000 1.102 13 R HN 0.457 nan 8.270 nan 0.000 0.440 14 E N -0.023 120.143 120.200 -0.056 0.000 2.511 14 E HA 0.101 4.451 4.350 0.000 0.000 0.209 14 E C 0.532 177.106 176.600 -0.043 0.000 0.986 14 E CA 0.336 56.712 56.400 -0.040 0.000 0.974 14 E CB 0.452 30.135 29.700 -0.028 0.000 1.030 14 E HN 0.460 nan 8.360 nan 0.000 0.490 15 I N -2.210 118.323 120.570 -0.062 0.000 2.647 15 I HA 0.498 4.668 4.170 0.000 0.000 0.295 15 I C -2.971 173.098 176.117 -0.081 0.000 1.078 15 I CA -2.956 58.308 61.300 -0.060 0.000 1.048 15 I CB 1.739 39.709 38.000 -0.050 0.000 1.239 15 I HN -0.312 nan 8.210 nan 0.000 0.421 16 P HA 0.342 nan 4.420 nan 0.000 0.267 16 P C -0.993 176.256 177.300 -0.086 0.000 1.200 16 P CA -0.015 63.047 63.100 -0.062 0.000 0.772 16 P CB 0.657 32.335 31.700 -0.037 0.000 0.855 17 S N -0.098 115.549 115.700 -0.088 0.000 2.611 17 S HA 0.381 4.851 4.470 0.000 0.000 0.268 17 S C -1.634 172.946 174.600 -0.032 0.000 1.156 17 S CA -0.928 57.221 58.200 -0.086 0.000 0.817 17 S CB 1.297 64.353 63.200 -0.240 0.000 1.122 17 S HN 0.299 nan 8.310 nan 0.000 0.466 18 D N 1.571 121.984 120.400 0.020 0.000 2.456 18 D HA 0.362 5.002 4.640 0.000 0.000 0.219 18 D C -0.303 176.038 176.300 0.069 0.000 1.126 18 D CA -0.510 53.508 54.000 0.030 0.000 0.890 18 D CB 0.052 40.870 40.800 0.031 0.000 1.025 18 D HN 0.500 nan 8.370 nan 0.000 0.511 19 I N 4.506 125.102 120.570 0.043 0.000 2.496 19 I HA -0.012 4.158 4.170 0.000 0.000 0.285 19 I C 1.672 177.822 176.117 0.056 0.000 1.080 19 I CA -0.124 61.218 61.300 0.070 0.000 1.404 19 I CB 1.088 39.098 38.000 0.016 0.000 1.403 19 I HN 0.323 nan 8.210 nan 0.000 0.539 20 V N 4.854 124.817 119.914 0.082 0.000 3.523 20 V HA 0.272 4.392 4.120 0.000 0.000 0.255 20 V C -0.109 176.068 176.094 0.138 0.000 1.226 20 V CA 0.189 62.534 62.300 0.075 0.000 1.092 20 V CB -0.223 31.628 31.823 0.046 0.000 0.817 20 V HN 0.675 nan 8.190 nan 0.000 0.458 21 Y N 0.485 120.780 120.300 -0.008 0.000 2.521 21 Y HA 0.660 5.210 4.550 0.000 0.000 0.332 21 Y C -1.155 174.745 175.900 -0.001 0.000 1.121 21 Y CA -0.832 57.262 58.100 -0.011 0.000 1.037 21 Y CB 1.672 40.118 38.460 -0.023 0.000 1.330 21 Y HN 0.284 nan 8.280 nan 0.000 0.452 22 Q N 4.235 123.728 119.800 -0.512 0.000 2.320 22 Q HA 0.466 4.806 4.340 0.000 0.000 0.272 22 Q C -2.076 173.638 176.000 -0.475 0.000 1.023 22 Q CA -0.641 54.999 55.803 -0.272 0.000 0.855 22 Q CB 2.251 30.919 28.738 -0.117 0.000 1.367 22 Q HN 0.828 nan 8.270 nan 0.000 0.406 23 D N 0.569 120.883 120.400 -0.143 0.000 2.837 23 D HA 0.243 4.884 4.640 0.000 0.000 0.294 23 D C -0.105 176.203 176.300 0.013 0.000 1.158 23 D CA -0.344 53.610 54.000 -0.076 0.000 1.073 23 D CB 0.246 41.066 40.800 0.034 0.000 1.419 23 D HN 0.372 nan 8.370 nan 0.000 0.584 24 D N -1.073 119.344 120.400 0.029 0.000 2.309 24 D HA -0.011 4.629 4.640 0.000 0.000 0.212 24 D C 1.312 177.648 176.300 0.060 0.000 0.968 24 D CA 0.770 54.791 54.000 0.036 0.000 0.882 24 D CB 0.193 41.013 40.800 0.033 0.000 0.918 24 D HN 0.127 nan 8.370 nan 0.000 0.503 25 L N -0.887 120.387 121.223 0.085 0.000 2.577 25 L HA 0.230 4.571 4.340 0.000 0.000 0.225 25 L C 0.257 177.190 176.870 0.106 0.000 1.053 25 L CA 0.328 55.223 54.840 0.092 0.000 0.866 25 L CB 0.755 42.870 42.059 0.092 0.000 1.132 25 L HN -0.272 nan 8.230 nan 0.000 0.486 26 V N -1.243 118.752 119.914 0.135 0.000 3.012 26 V HA 0.518 4.638 4.120 0.000 0.000 0.307 26 V C -0.804 175.398 176.094 0.180 0.000 1.166 26 V CA -0.565 61.821 62.300 0.143 0.000 0.974 26 V CB 2.491 34.389 31.823 0.124 0.000 1.040 26 V HN 0.066 nan 8.190 nan 0.000 0.428 27 T N 3.264 117.905 114.554 0.145 0.000 2.841 27 T HA 0.796 5.146 4.350 0.000 0.000 0.283 27 T C -0.410 174.381 174.700 0.152 0.000 1.000 27 T CA -0.298 61.901 62.100 0.166 0.000 0.977 27 T CB 1.707 70.647 68.868 0.120 0.000 0.979 27 T HN 0.993 nan 8.240 nan 0.000 0.446 28 A N 3.190 126.113 122.820 0.172 0.000 2.342 28 A HA 0.946 5.267 4.320 0.000 0.000 0.323 28 A C -0.954 176.683 177.584 0.088 0.000 1.125 28 A CA -0.793 51.253 52.037 0.015 0.000 0.785 28 A CB 0.465 19.453 19.000 -0.020 0.000 1.221 28 A HN 0.827 nan 8.150 nan 0.000 0.463 29 F N -0.495 119.373 119.950 -0.137 0.000 2.654 29 F HA 0.699 5.226 4.527 0.000 0.000 0.308 29 F C -0.303 175.411 175.800 -0.143 0.000 1.108 29 F CA -1.224 56.693 58.000 -0.138 0.000 0.957 29 F CB 1.208 40.103 39.000 -0.175 0.000 1.309 29 F HN 0.534 nan 8.300 nan 0.000 0.446 30 R N 1.786 122.310 120.500 0.040 0.000 2.491 30 R HA 0.105 4.445 4.340 0.000 0.000 0.283 30 R C -0.381 175.885 176.300 -0.057 0.000 1.072 30 R CA -0.444 55.629 56.100 -0.045 0.000 1.048 30 R CB 0.432 30.734 30.300 0.004 0.000 0.983 30 R HN 0.731 nan 8.270 nan 0.000 0.450 31 D N 2.372 122.640 120.400 -0.219 0.000 2.414 31 D HA -0.018 4.622 4.640 0.000 0.000 0.242 31 D C 1.064 177.302 176.300 -0.104 0.000 1.129 31 D CA -0.231 53.605 54.000 -0.272 0.000 0.885 31 D CB 0.960 41.291 40.800 -0.782 0.000 1.198 31 D HN 0.352 nan 8.370 nan 0.000 0.437 32 I N 0.511 121.072 120.570 -0.016 0.000 2.928 32 I HA -0.032 4.138 4.170 0.000 0.000 0.266 32 I C 0.902 177.022 176.117 0.004 0.000 1.234 32 I CA 0.318 61.627 61.300 0.014 0.000 1.483 32 I CB -0.177 37.849 38.000 0.042 0.000 1.097 32 I HN 0.028 nan 8.210 nan 0.000 0.455 33 S N 2.980 118.671 115.700 -0.016 0.000 2.062 33 S HA 0.385 4.855 4.470 0.000 0.000 0.163 33 S C -2.448 172.177 174.600 0.041 0.000 1.612 33 S CA -1.004 57.209 58.200 0.021 0.000 1.251 33 S CB 0.130 63.358 63.200 0.047 0.000 1.174 33 S HN 0.135 nan 8.310 nan 0.000 0.428 34 P HA 0.093 nan 4.420 nan 0.000 0.265 34 P C -0.128 177.345 177.300 0.289 0.000 1.193 34 P CA 0.135 63.353 63.100 0.197 0.000 0.765 34 P CB 0.708 32.481 31.700 0.122 0.000 0.823 35 Q N 0.662 120.745 119.800 0.472 0.000 2.282 35 Q HA 0.393 4.734 4.340 0.000 0.000 0.206 35 Q C 0.263 176.276 176.000 0.023 0.000 0.878 35 Q CA 0.022 55.907 55.803 0.137 0.000 0.944 35 Q CB 0.711 29.475 28.738 0.043 0.000 1.100 35 Q HN 0.609 nan 8.270 nan 0.000 0.509 36 A N -0.152 122.693 122.820 0.042 0.000 2.606 36 A HA 0.463 4.783 4.320 0.000 0.000 0.293 36 A C -2.451 175.164 177.584 0.051 0.000 1.082 36 A CA -1.148 50.897 52.037 0.013 0.000 0.685 36 A CB 0.739 19.716 19.000 -0.038 0.000 1.284 36 A HN -0.180 nan 8.150 nan 0.000 0.408 37 P HA -0.053 nan 4.420 nan 0.000 0.216 37 P C 0.523 177.847 177.300 0.041 0.000 1.150 37 P CA 1.597 64.718 63.100 0.036 0.000 0.843 37 P CB 0.137 31.851 31.700 0.023 0.000 0.787 38 T N -0.263 114.313 114.554 0.036 0.000 2.767 38 T HA 0.279 4.629 4.350 0.000 0.000 0.284 38 T C -0.681 174.072 174.700 0.088 0.000 0.973 38 T CA -0.247 61.876 62.100 0.038 0.000 0.996 38 T CB 0.147 69.015 68.868 -0.001 0.000 0.927 38 T HN 0.122 nan 8.240 nan 0.000 0.456 39 H N 3.504 122.562 119.070 -0.020 0.000 3.162 39 H HA 0.507 5.063 4.556 0.000 0.000 0.309 39 H C -1.276 174.012 175.328 -0.067 0.000 1.156 39 H CA -0.592 55.448 56.048 -0.013 0.000 1.586 39 H CB 0.357 30.131 29.762 0.021 0.000 1.740 39 H HN 0.475 nan 8.280 nan 0.000 0.525 40 I N 5.656 126.291 120.570 0.109 0.000 2.545 40 I HA 0.246 4.416 4.170 0.000 0.000 0.292 40 I C -0.705 175.262 176.117 -0.250 0.000 1.040 40 I CA -0.830 60.393 61.300 -0.128 0.000 1.068 40 I CB 2.347 40.277 38.000 -0.116 0.000 1.251 40 I HN 0.395 nan 8.210 nan 0.000 0.424 41 L N 6.736 127.603 121.223 -0.594 0.000 2.295 41 L HA 0.546 4.886 4.340 0.000 0.000 0.285 41 L C -0.797 175.670 176.870 -0.672 0.000 1.035 41 L CA -0.631 53.756 54.840 -0.755 0.000 0.806 41 L CB 1.513 42.842 42.059 -1.217 0.000 1.214 41 L HN 0.426 nan 8.230 nan 0.000 0.426 42 I N 5.047 125.379 120.570 -0.396 0.000 2.382 42 I HA 0.442 4.612 4.170 0.000 0.000 0.286 42 I C -0.135 175.885 176.117 -0.161 0.000 1.002 42 I CA -0.225 60.930 61.300 -0.242 0.000 1.135 42 I CB 1.496 39.400 38.000 -0.160 0.000 1.288 42 I HN 0.449 nan 8.210 nan 0.000 0.448 43 I N 4.894 125.408 120.570 -0.094 0.000 2.785 43 I HA 0.770 4.940 4.170 0.000 0.000 0.302 43 I C -2.804 173.378 176.117 0.109 0.000 1.069 43 I CA -2.505 58.806 61.300 0.018 0.000 1.045 43 I CB 2.693 40.664 38.000 -0.047 0.000 1.236 43 I HN 0.191 nan 8.210 nan 0.000 0.429 44 P HA 0.243 nan 4.420 nan 0.000 0.278 44 P C -0.659 176.788 177.300 0.246 0.000 1.238 44 P CA -0.122 63.079 63.100 0.168 0.000 0.794 44 P CB 0.862 32.617 31.700 0.092 0.000 0.955 45 N N 0.518 119.312 118.700 0.157 0.000 2.396 45 N HA -0.040 4.701 4.740 0.000 0.000 0.180 45 N C 0.540 176.144 175.510 0.158 0.000 1.028 45 N CA 0.220 53.359 53.050 0.148 0.000 0.893 45 N CB -0.151 38.392 38.487 0.095 0.000 0.967 45 N HN 0.362 nan 8.380 nan 0.000 0.440 46 I N 1.177 121.813 120.570 0.110 0.000 2.499 46 I HA 0.081 4.251 4.170 0.000 0.000 0.296 46 I C -0.373 175.691 176.117 -0.088 0.000 0.992 46 I CA -0.638 60.687 61.300 0.041 0.000 1.297 46 I CB 1.196 39.213 38.000 0.029 0.000 1.410 46 I HN -0.029 nan 8.210 nan 0.000 0.507 47 L N 8.429 129.572 121.223 -0.133 0.000 2.456 47 L HA 0.334 4.674 4.340 0.000 0.000 0.277 47 L C -0.725 175.948 176.870 -0.328 0.000 1.124 47 L CA 0.855 55.474 54.840 -0.367 0.000 0.880 47 L CB -0.572 41.405 42.059 -0.137 0.000 1.192 47 L HN 0.336 nan 8.230 nan 0.000 0.463 48 I N 8.153 128.441 120.570 -0.470 0.000 2.390 48 I HA 0.295 4.465 4.170 0.000 0.000 0.283 48 I C -1.656 174.348 176.117 -0.188 0.000 1.016 48 I CA -1.653 59.479 61.300 -0.279 0.000 1.151 48 I CB 1.483 39.295 38.000 -0.312 0.000 1.293 48 I HN 0.459 nan 8.210 nan 0.000 0.458 49 P HA -0.089 nan 4.420 nan 0.000 0.216 49 P C 0.546 177.889 177.300 0.073 0.000 1.153 49 P CA 1.262 64.390 63.100 0.046 0.000 0.848 49 P CB 0.302 32.062 31.700 0.101 0.000 0.787 50 T N -3.094 111.492 114.554 0.053 0.000 2.864 50 T HA 0.257 4.607 4.350 0.000 0.000 0.299 50 T C 0.583 175.299 174.700 0.026 0.000 1.166 50 T CA -0.578 61.550 62.100 0.047 0.000 1.007 50 T CB 1.244 70.179 68.868 0.111 0.000 1.219 50 T HN -0.245 nan 8.240 nan 0.000 0.506 51 V N 2.613 122.543 119.914 0.026 0.000 3.078 51 V HA 0.023 4.143 4.120 0.000 0.000 0.265 51 V C 1.631 177.747 176.094 0.038 0.000 1.122 51 V CA 1.770 64.086 62.300 0.028 0.000 1.141 51 V CB -0.818 31.023 31.823 0.030 0.000 0.735 51 V HN 0.766 nan 8.190 nan 0.000 0.498 52 N N 1.381 120.106 118.700 0.042 0.000 2.443 52 N HA -0.114 4.626 4.740 0.000 0.000 0.184 52 N C 1.036 176.574 175.510 0.047 0.000 1.037 52 N CA 1.666 54.742 53.050 0.042 0.000 0.896 52 N CB -0.295 38.217 38.487 0.042 0.000 0.959 52 N HN 0.648 nan 8.380 nan 0.000 0.442 53 D N 0.077 120.506 120.400 0.048 0.000 2.349 53 D HA 0.041 4.682 4.640 0.000 0.000 0.214 53 D C 0.485 176.846 176.300 0.103 0.000 1.063 53 D CA -0.076 53.959 54.000 0.059 0.000 0.847 53 D CB 0.655 41.476 40.800 0.035 0.000 0.933 53 D HN -0.051 nan 8.370 nan 0.000 0.513 54 V N 0.294 120.270 119.914 0.104 0.000 2.924 54 V HA 0.237 4.357 4.120 0.000 0.000 0.305 54 V C 0.199 176.432 176.094 0.231 0.000 1.073 54 V CA 0.339 62.774 62.300 0.225 0.000 1.098 54 V CB 1.644 33.553 31.823 0.143 0.000 1.000 54 V HN -0.018 nan 8.190 nan 0.000 0.484 55 S N 2.758 118.638 115.700 0.300 0.000 2.667 55 S HA 0.707 5.177 4.470 0.000 0.000 0.292 55 S C 0.873 175.436 174.600 -0.062 0.000 1.126 55 S CA -0.063 58.131 58.200 -0.010 0.000 0.881 55 S CB 1.810 64.863 63.200 -0.246 0.000 1.132 55 S HN 1.136 nan 8.310 nan 0.000 0.492 56 A N 1.202 123.980 122.820 -0.070 0.000 1.940 56 A HA -0.135 4.185 4.320 0.000 0.000 0.219 56 A C 1.589 179.125 177.584 -0.080 0.000 1.176 56 A CA 2.125 54.134 52.037 -0.048 0.000 0.631 56 A CB -0.907 18.071 19.000 -0.037 0.000 0.814 56 A HN 0.924 nan 8.150 nan 0.000 0.446 57 E N -0.729 119.363 120.200 -0.179 0.000 2.338 57 E HA -0.207 4.143 4.350 0.000 0.000 0.197 57 E C 1.206 177.728 176.600 -0.129 0.000 1.007 57 E CA 1.406 57.701 56.400 -0.175 0.000 0.849 57 E CB -0.629 28.939 29.700 -0.221 0.000 0.774 57 E HN 0.872 nan 8.360 nan 0.000 0.506 58 H N 0.418 119.497 119.070 0.014 0.000 2.539 58 H HA 0.129 4.685 4.556 0.000 0.000 0.267 58 H C 1.308 176.648 175.328 0.019 0.000 0.982 58 H CA 0.220 56.279 56.048 0.018 0.000 1.146 58 H CB 0.291 30.063 29.762 0.017 0.000 1.382 58 H HN 0.244 nan 8.280 nan 0.000 0.577 59 E N 1.041 121.300 120.200 0.100 0.000 2.118 59 E HA -0.260 4.091 4.350 0.000 0.000 0.195 59 E C 2.004 178.640 176.600 0.061 0.000 0.992 59 E CA 0.958 57.400 56.400 0.070 0.000 0.804 59 E CB 0.072 29.796 29.700 0.039 0.000 0.741 59 E HN 0.538 nan 8.360 nan 0.000 0.458 60 Q N 0.352 120.186 119.800 0.057 0.000 2.050 60 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 60 Q C 2.151 178.186 176.000 0.057 0.000 0.980 60 Q CA 1.548 57.381 55.803 0.050 0.000 0.840 60 Q CB -0.120 28.645 28.738 0.045 0.000 0.898 60 Q HN 0.258 nan 8.270 nan 0.000 0.424 61 A N 0.556 123.422 122.820 0.077 0.000 1.933 61 A HA -0.139 4.181 4.320 0.000 0.000 0.218 61 A C 2.036 179.653 177.584 0.056 0.000 1.175 61 A CA 1.120 53.201 52.037 0.073 0.000 0.628 61 A CB -0.627 18.427 19.000 0.089 0.000 0.814 61 A HN 0.438 nan 8.150 nan 0.000 0.444 62 L N -0.802 120.458 121.223 0.062 0.000 2.056 62 L HA -0.100 4.241 4.340 0.000 0.000 0.207 62 L C 2.827 179.715 176.870 0.030 0.000 1.078 62 L CA 1.099 55.966 54.840 0.045 0.000 0.749 62 L CB -0.787 41.306 42.059 0.057 0.000 0.901 62 L HN 0.480 nan 8.230 nan 0.000 0.433 63 G N -0.278 108.540 108.800 0.031 0.000 2.402 63 G HA2 -0.288 3.672 3.960 0.000 0.000 0.216 63 G HA3 -0.288 3.672 3.960 0.000 0.000 0.216 63 G C 1.684 176.588 174.900 0.005 0.000 1.162 63 G CA 0.581 45.692 45.100 0.018 0.000 0.777 63 G HN 0.165 nan 8.290 nan 0.000 0.539 64 R N 0.297 120.803 120.500 0.011 0.000 2.105 64 R HA 0.022 4.363 4.340 0.000 0.000 0.239 64 R C 2.558 178.833 176.300 -0.042 0.000 1.135 64 R CA 1.566 57.662 56.100 -0.006 0.000 0.967 64 R CB -0.589 29.727 30.300 0.027 0.000 0.861 64 R HN 0.424 nan 8.270 nan 0.000 0.442 65 M N -0.652 118.935 119.600 -0.022 0.000 2.082 65 M HA -0.201 4.280 4.480 0.000 0.000 0.258 65 M C 2.087 178.351 176.300 -0.061 0.000 1.069 65 M CA 1.911 57.185 55.300 -0.043 0.000 1.102 65 M CB -0.348 32.243 32.600 -0.014 0.000 1.336 65 M HN 0.146 nan 8.290 nan 0.000 0.404 66 I N -0.438 120.113 120.570 -0.032 0.000 2.233 66 I HA -0.241 3.929 4.170 0.000 0.000 0.243 66 I C 2.663 178.755 176.117 -0.042 0.000 1.093 66 I CA 1.718 63.006 61.300 -0.021 0.000 1.380 66 I CB -0.727 37.277 38.000 0.007 0.000 1.067 66 I HN 0.441 nan 8.210 nan 0.000 0.413 67 T N -1.497 113.025 114.554 -0.053 0.000 2.833 67 T HA -0.088 4.262 4.350 0.000 0.000 0.269 67 T C 1.821 176.434 174.700 -0.145 0.000 1.054 67 T CA 1.058 63.117 62.100 -0.069 0.000 1.135 67 T CB -0.779 68.060 68.868 -0.049 0.000 0.869 67 T HN 0.130 nan 8.240 nan 0.000 0.466 68 V N 1.961 121.741 119.914 -0.224 0.000 2.379 68 V HA 0.016 4.136 4.120 0.000 0.000 0.245 68 V C 3.248 179.166 176.094 -0.293 0.000 1.044 68 V CA 1.344 63.400 62.300 -0.406 0.000 1.036 68 V CB -1.383 30.062 31.823 -0.631 0.000 0.664 68 V HN 0.678 nan 8.190 nan 0.000 0.453 69 A N 0.323 123.024 122.820 -0.198 0.000 1.892 69 A HA -0.239 4.081 4.320 0.000 0.000 0.218 69 A C 2.455 179.914 177.584 -0.208 0.000 1.188 69 A CA 2.501 54.435 52.037 -0.173 0.000 0.631 69 A CB -0.967 17.980 19.000 -0.087 0.000 0.822 69 A HN 0.587 nan 8.150 nan 0.000 0.447 70 A N -0.434 122.312 122.820 -0.123 0.000 1.883 70 A HA -0.220 4.100 4.320 0.000 0.000 0.217 70 A C 2.182 179.685 177.584 -0.135 0.000 1.186 70 A CA 2.175 54.160 52.037 -0.088 0.000 0.624 70 A CB -0.523 18.482 19.000 0.008 0.000 0.822 70 A HN 0.577 nan 8.150 nan 0.000 0.444 71 K N -0.227 120.092 120.400 -0.135 0.000 2.026 71 K HA -0.168 4.152 4.320 0.000 0.000 0.208 71 K C 1.941 178.465 176.600 -0.127 0.000 1.048 71 K CA 1.849 58.068 56.287 -0.114 0.000 0.929 71 K CB -0.380 32.043 32.500 -0.128 0.000 0.713 71 K HN 0.549 nan 8.250 nan 0.000 0.439 72 I N -0.270 120.198 120.570 -0.171 0.000 2.546 72 I HA -0.073 4.097 4.170 0.000 0.000 0.255 72 I C 1.989 177.995 176.117 -0.185 0.000 1.163 72 I CA 1.446 62.658 61.300 -0.146 0.000 1.457 72 I CB -0.182 37.743 38.000 -0.124 0.000 1.092 72 I HN 0.108 nan 8.210 nan 0.000 0.434 73 A N 0.686 123.325 122.820 -0.303 0.000 1.877 73 A HA -0.269 4.051 4.320 0.000 0.000 0.216 73 A C 2.434 179.882 177.584 -0.225 0.000 1.186 73 A CA 2.062 53.839 52.037 -0.433 0.000 0.620 73 A CB -0.989 17.405 19.000 -1.010 0.000 0.822 73 A HN 0.671 nan 8.150 nan 0.000 0.443 74 E N -0.419 119.691 120.200 -0.151 0.000 2.072 74 E HA -0.236 4.114 4.350 0.000 0.000 0.191 74 E C 2.193 178.762 176.600 -0.051 0.000 0.985 74 E CA 1.249 57.610 56.400 -0.065 0.000 0.801 74 E CB -0.183 29.497 29.700 -0.034 0.000 0.750 74 E HN 0.737 nan 8.360 nan 0.000 0.452 75 Q N 0.079 119.845 119.800 -0.056 0.000 2.112 75 Q HA -0.193 4.147 4.340 0.000 0.000 0.206 75 Q C 1.896 177.875 176.000 -0.035 0.000 0.987 75 Q CA 1.301 57.083 55.803 -0.036 0.000 0.858 75 Q CB -0.053 28.668 28.738 -0.028 0.000 0.905 75 Q HN 0.316 nan 8.270 nan 0.000 0.420 76 E N -0.719 119.447 120.200 -0.056 0.000 2.478 76 E HA -0.043 4.307 4.350 0.000 0.000 0.198 76 E C 0.972 177.555 176.600 -0.029 0.000 1.046 76 E CA 0.718 57.091 56.400 -0.045 0.000 0.870 76 E CB 0.208 29.870 29.700 -0.064 0.000 0.818 76 E HN 0.563 nan 8.360 nan 0.000 0.527 77 G N 1.854 110.638 108.800 -0.026 0.000 2.160 77 G HA2 -0.280 3.680 3.960 0.000 0.000 0.251 77 G HA3 -0.280 3.680 3.960 0.000 0.000 0.251 77 G C 0.675 175.578 174.900 0.004 0.000 1.008 77 G CA 0.439 45.534 45.100 -0.008 0.000 0.724 77 G HN 0.449 nan 8.290 nan 0.000 0.514 78 I N -0.288 120.279 120.570 -0.005 0.000 4.018 78 I HA 0.416 4.586 4.170 0.000 0.000 0.337 78 I C 2.221 178.404 176.117 0.111 0.000 1.327 78 I CA 0.967 62.288 61.300 0.035 0.000 1.100 78 I CB -0.119 37.888 38.000 0.012 0.000 1.025 78 I HN 0.250 nan 8.210 nan 0.000 0.396 79 A N 1.282 124.151 122.820 0.081 0.000 1.898 79 A HA -0.241 4.079 4.320 0.000 0.000 0.216 79 A C 2.112 179.800 177.584 0.172 0.000 1.181 79 A CA 1.922 54.072 52.037 0.189 0.000 0.620 79 A CB -0.355 18.707 19.000 0.104 0.000 0.819 79 A HN 0.644 nan 8.150 nan 0.000 0.442 80 E N 0.143 120.398 120.200 0.091 0.000 2.028 80 E HA -0.212 4.138 4.350 0.000 0.000 0.191 80 E C 1.219 177.847 176.600 0.047 0.000 0.988 80 E CA 1.521 57.955 56.400 0.056 0.000 0.799 80 E CB -0.324 29.397 29.700 0.034 0.000 0.755 80 E HN 0.448 nan 8.360 nan 0.000 0.447 81 D N 0.434 120.866 120.400 0.053 0.000 2.117 81 D HA 0.076 4.716 4.640 0.000 0.000 0.197 81 D C 1.098 177.419 176.300 0.035 0.000 0.987 81 D CA 1.662 55.684 54.000 0.038 0.000 0.829 81 D CB -0.148 40.675 40.800 0.038 0.000 0.961 81 D HN 0.429 nan 8.370 nan 0.000 0.460 82 G N -0.666 108.189 108.800 0.092 0.000 2.384 82 G HA2 0.232 4.192 3.960 0.000 0.000 0.668 82 G HA3 0.232 4.192 3.960 0.000 0.000 0.668 82 G C -1.446 173.557 174.900 0.171 0.000 1.280 82 G CA -0.457 44.666 45.100 0.039 0.000 0.992 82 G HN 0.305 nan 8.290 nan 0.000 0.512 83 Y N -3.036 117.251 120.300 -0.022 0.000 2.814 83 Y HA 0.862 5.412 4.550 0.000 0.000 0.348 83 Y C -0.801 175.081 175.900 -0.029 0.000 1.245 83 Y CA -1.139 56.944 58.100 -0.027 0.000 1.086 83 Y CB 0.974 39.418 38.460 -0.026 0.000 1.373 83 Y HN 0.883 nan 8.280 nan 0.000 0.451 84 R N 1.486 122.073 120.500 0.146 0.000 2.686 84 R HA 0.774 5.115 4.340 0.000 0.000 0.283 84 R C -2.108 174.265 176.300 0.122 0.000 0.978 84 R CA -0.848 55.283 56.100 0.051 0.000 0.897 84 R CB 1.726 32.024 30.300 -0.003 0.000 1.192 84 R HN 0.837 nan 8.270 nan 0.000 0.457 85 L N 5.823 127.103 121.223 0.094 0.000 2.313 85 L HA 0.585 4.925 4.340 0.000 0.000 0.283 85 L C -0.545 176.362 176.870 0.061 0.000 1.013 85 L CA -0.744 54.154 54.840 0.096 0.000 0.816 85 L CB 1.708 43.828 42.059 0.101 0.000 1.236 85 L HN 0.519 nan 8.230 nan 0.000 0.419 86 I N 3.695 124.315 120.570 0.083 0.000 2.569 86 I HA 0.460 4.631 4.170 0.000 0.000 0.290 86 I C -0.691 175.504 176.117 0.129 0.000 1.088 86 I CA -0.440 60.896 61.300 0.059 0.000 1.047 86 I CB 2.453 40.441 38.000 -0.020 0.000 1.237 86 I HN 0.550 nan 8.210 nan 0.000 0.421 87 M N 5.404 125.058 119.600 0.090 0.000 2.253 87 M HA 0.428 4.908 4.480 0.000 0.000 0.314 87 M C -1.076 175.266 176.300 0.070 0.000 1.019 87 M CA -0.673 54.695 55.300 0.113 0.000 0.932 87 M CB 1.887 34.532 32.600 0.076 0.000 1.606 87 M HN 0.413 nan 8.290 nan 0.000 0.430 88 N N 2.033 120.780 118.700 0.078 0.000 2.456 88 N HA 0.423 5.164 4.740 0.000 0.000 0.288 88 N C -0.631 174.886 175.510 0.011 0.000 1.059 88 N CA -0.101 52.968 53.050 0.032 0.000 0.946 88 N CB 1.981 40.479 38.487 0.018 0.000 1.150 88 N HN 0.608 nan 8.380 nan 0.000 0.479 89 T N 0.604 115.169 114.554 0.018 0.000 2.881 89 T HA 0.417 4.767 4.350 0.000 0.000 0.290 89 T C 0.003 174.734 174.700 0.053 0.000 1.000 89 T CA -0.419 61.690 62.100 0.014 0.000 0.978 89 T CB 0.437 69.320 68.868 0.026 0.000 0.997 89 T HN 0.783 nan 8.240 nan 0.000 0.443 90 N N 1.791 120.544 118.700 0.088 0.000 4.307 90 N HA -0.223 4.517 4.740 0.000 0.000 0.264 90 N C 0.996 176.598 175.510 0.154 0.000 0.892 90 N CA 0.687 53.847 53.050 0.183 0.000 0.997 90 N CB -0.291 38.270 38.487 0.124 0.000 0.808 90 N HN 0.725 nan 8.380 nan 0.000 0.600 91 R N -0.496 120.087 120.500 0.138 0.000 2.075 91 R HA -0.078 4.262 4.340 0.000 0.000 0.232 91 R C 1.564 177.996 176.300 0.220 0.000 1.126 91 R CA 1.368 57.563 56.100 0.159 0.000 0.963 91 R CB -0.421 29.964 30.300 0.142 0.000 0.858 91 R HN 0.456 nan 8.270 nan 0.000 0.435 92 H N -0.648 118.447 119.070 0.042 0.000 2.491 92 H HA 0.020 4.576 4.556 0.000 0.000 0.290 92 H C 1.900 177.241 175.328 0.021 0.000 1.050 92 H CA 1.198 57.263 56.048 0.028 0.000 1.309 92 H CB -0.295 29.481 29.762 0.025 0.000 1.392 92 H HN 0.358 nan 8.280 nan 0.000 0.554 93 G N -1.339 107.548 108.800 0.144 0.000 2.744 93 G HA2 0.219 4.179 3.960 0.000 0.000 0.211 93 G HA3 0.219 4.179 3.960 0.000 0.000 0.211 93 G C 1.164 176.090 174.900 0.044 0.000 1.146 93 G CA 0.379 45.522 45.100 0.072 0.000 0.787 93 G HN 0.614 nan 8.290 nan 0.000 0.534 94 G N -0.428 108.410 108.800 0.063 0.000 2.149 94 G HA2 -0.281 3.680 3.960 0.000 0.000 0.235 94 G HA3 -0.281 3.680 3.960 0.000 0.000 0.235 94 G C 0.174 175.093 174.900 0.032 0.000 1.018 94 G CA 0.349 45.478 45.100 0.047 0.000 0.728 94 G HN 0.740 nan 8.290 nan 0.000 0.508 95 Q N -0.208 119.598 119.800 0.011 0.000 2.289 95 Q HA 0.317 4.657 4.340 0.000 0.000 0.273 95 Q C 0.994 176.950 176.000 -0.074 0.000 1.029 95 Q CA 0.218 55.960 55.803 -0.103 0.000 0.896 95 Q CB 0.377 28.939 28.738 -0.293 0.000 1.182 95 Q HN 0.401 nan 8.270 nan 0.000 0.385 96 E N 2.561 122.720 120.200 -0.069 0.000 2.399 96 E HA 0.117 4.467 4.350 0.000 0.000 0.205 96 E C -0.457 176.143 176.600 -0.000 0.000 0.906 96 E CA 0.279 56.701 56.400 0.037 0.000 0.998 96 E CB 1.049 30.777 29.700 0.048 0.000 1.002 96 E HN 0.377 nan 8.360 nan 0.000 0.501 97 V N 1.870 121.670 119.914 -0.190 0.000 2.448 97 V HA 0.222 4.342 4.120 0.000 0.000 0.295 97 V C -0.687 175.196 176.094 -0.352 0.000 1.025 97 V CA -0.623 61.509 62.300 -0.281 0.000 0.859 97 V CB 1.005 32.427 31.823 -0.669 0.000 0.988 97 V HN 0.098 nan 8.190 nan 0.000 0.431 98 Y N 4.209 124.447 120.300 -0.104 0.000 2.826 98 Y HA 0.375 4.926 4.550 0.000 0.000 0.371 98 Y C 0.495 176.419 175.900 0.040 0.000 1.252 98 Y CA 0.078 58.165 58.100 -0.022 0.000 1.813 98 Y CB -0.240 38.208 38.460 -0.021 0.000 1.913 98 Y HN 0.738 nan 8.280 nan 0.000 0.447 99 H N 0.475 119.496 119.070 -0.082 0.000 3.042 99 H HA 0.397 4.953 4.556 0.000 0.000 0.345 99 H C -0.385 174.987 175.328 0.074 0.000 1.052 99 H CA -1.291 54.781 56.048 0.039 0.000 1.311 99 H CB 1.074 30.910 29.762 0.123 0.000 1.810 99 H HN 0.333 nan 8.280 nan 0.000 0.505 100 I N 2.588 123.319 120.570 0.268 0.000 2.752 100 I HA 0.544 4.715 4.170 0.000 0.000 0.287 100 I C -0.535 175.738 176.117 0.260 0.000 1.188 100 I CA 0.018 61.427 61.300 0.181 0.000 1.427 100 I CB 0.837 38.881 38.000 0.074 0.000 1.365 100 I HN 0.589 nan 8.210 nan 0.000 0.585 101 A N 7.200 130.107 122.820 0.145 0.000 2.488 101 A HA 0.633 4.953 4.320 0.000 0.000 0.298 101 A C -0.747 176.837 177.584 -0.001 0.000 1.044 101 A CA -0.726 51.336 52.037 0.043 0.000 0.693 101 A CB 1.697 20.721 19.000 0.040 0.000 1.272 101 A HN 0.907 nan 8.150 nan 0.000 0.402 102 M N 3.738 123.301 119.600 -0.062 0.000 2.129 102 M HA 0.378 4.858 4.480 0.000 0.000 0.348 102 M C -1.013 175.241 176.300 -0.077 0.000 1.116 102 M CA -0.320 54.975 55.300 -0.009 0.000 1.022 102 M CB 0.566 33.162 32.600 -0.006 0.000 1.599 102 M HN 0.797 nan 8.290 nan 0.000 0.449 103 H N 5.366 124.437 119.070 0.001 0.000 2.723 103 H HA 0.218 4.774 4.556 0.000 0.000 0.294 103 H C -0.894 174.431 175.328 -0.005 0.000 1.079 103 H CA -0.446 55.616 56.048 0.023 0.000 1.411 103 H CB 1.066 30.855 29.762 0.044 0.000 1.439 103 H HN 0.554 nan 8.280 nan 0.000 0.474 104 L N 5.728 126.993 121.223 0.071 0.000 2.265 104 L HA 0.322 4.662 4.340 0.000 0.000 0.288 104 L C -1.247 175.640 176.870 0.029 0.000 1.058 104 L CA -0.196 54.663 54.840 0.032 0.000 0.809 104 L CB 0.324 42.344 42.059 -0.065 0.000 1.179 104 L HN 0.436 nan 8.230 nan 0.000 0.429 105 L N 5.879 127.116 121.223 0.023 0.000 2.385 105 L HA 0.987 5.327 4.340 0.000 0.000 0.273 105 L C 0.294 177.186 176.870 0.037 0.000 0.990 105 L CA -0.132 54.686 54.840 -0.037 0.000 0.821 105 L CB 1.879 43.862 42.059 -0.127 0.000 1.279 105 L HN 0.835 nan 8.230 nan 0.000 0.412 106 G N -0.061 108.753 108.800 0.023 0.000 2.428 106 G HA2 0.484 4.444 3.960 0.000 0.000 0.305 106 G HA3 0.484 4.444 3.960 0.000 0.000 0.305 106 G C 0.113 175.031 174.900 0.031 0.000 1.260 106 G CA 0.277 45.409 45.100 0.054 0.000 0.853 106 G HN 0.923 nan 8.290 nan 0.000 0.480 107 G N -1.059 107.764 108.800 0.038 0.000 2.176 107 G HA2 0.093 4.053 3.960 0.000 0.000 0.232 107 G HA3 0.093 4.053 3.960 0.000 0.000 0.232 107 G C 0.321 175.233 174.900 0.020 0.000 0.986 107 G CA 1.450 46.566 45.100 0.025 0.000 0.643 107 G HN 1.737 nan 8.290 nan 0.000 0.522 108 R N -1.086 119.425 120.500 0.019 0.000 2.716 108 R HA 0.605 4.946 4.340 0.000 0.000 0.271 108 R C -3.331 172.974 176.300 0.008 0.000 1.028 108 R CA -1.675 54.432 56.100 0.012 0.000 0.883 108 R CB 0.381 30.685 30.300 0.008 0.000 1.250 108 R HN 0.002 nan 8.270 nan 0.000 0.465 109 P HA 0.077 nan 4.420 nan 0.000 0.263 109 P C 0.085 177.380 177.300 -0.008 0.000 1.195 109 P CA -0.060 63.038 63.100 -0.004 0.000 0.762 109 P CB 0.492 32.189 31.700 -0.005 0.000 0.799 110 L N 1.963 123.178 121.223 -0.014 0.000 2.558 110 L HA 0.218 4.558 4.340 0.000 0.000 0.225 110 L C 1.371 178.227 176.870 -0.023 0.000 1.128 110 L CA 0.544 55.372 54.840 -0.021 0.000 0.868 110 L CB -0.807 41.237 42.059 -0.025 0.000 1.006 110 L HN 0.727 nan 8.230 nan 0.000 0.454 111 G N 0.761 109.550 108.800 -0.019 0.000 2.725 111 G HA2 -0.187 3.773 3.960 0.000 0.000 0.220 111 G HA3 -0.187 3.773 3.960 0.000 0.000 0.220 111 G C -2.444 172.443 174.900 -0.022 0.000 1.357 111 G CA -0.640 44.450 45.100 -0.018 0.000 0.866 111 G HN 0.101 nan 8.290 nan 0.000 0.548 112 P HA 0.282 nan 4.420 nan 0.000 0.272 112 P C 1.384 178.670 177.300 -0.024 0.000 1.230 112 P CA -0.298 62.789 63.100 -0.021 0.000 0.788 112 P CB 0.421 32.111 31.700 -0.017 0.000 0.949 113 M N -0.085 119.500 119.600 -0.026 0.000 2.082 113 M HA -0.109 4.371 4.480 0.000 0.000 0.258 113 M C 0.743 177.030 176.300 -0.022 0.000 1.069 113 M CA 1.934 57.218 55.300 -0.026 0.000 1.102 113 M CB -0.341 32.245 32.600 -0.025 0.000 1.336 113 M HN 0.279 nan 8.290 nan 0.000 0.404 114 L N -0.795 120.418 121.223 -0.016 0.000 2.362 114 L HA 0.553 4.894 4.340 0.000 0.000 0.271 114 L C -0.406 176.466 176.870 0.004 0.000 1.002 114 L CA -1.049 53.786 54.840 -0.008 0.000 0.818 114 L CB 1.859 43.915 42.059 -0.005 0.000 1.298 114 L HN -0.043 nan 8.230 nan 0.000 0.420 115 A N 0.873 123.704 122.820 0.017 0.000 2.309 115 A HA 0.546 4.866 4.320 0.000 0.000 0.290 115 A C 0.130 177.781 177.584 0.111 0.000 1.206 115 A CA 0.297 52.362 52.037 0.047 0.000 0.850 115 A CB -0.046 18.973 19.000 0.032 0.000 1.118 115 A HN 1.021 nan 8.150 nan 0.000 0.523 116 H N 0.667 119.725 119.070 -0.021 0.000 4.636 116 H HA -0.150 4.407 4.556 0.000 0.000 0.088 116 H C 1.019 176.336 175.328 -0.019 0.000 0.616 116 H CA 2.337 58.373 56.048 -0.020 0.000 0.985 116 H CB -1.845 27.904 29.762 -0.020 0.000 0.416 116 H HN 2.172 nan 8.280 nan 0.000 0.791 117 K N 0.000 120.405 120.400 0.008 0.000 2.780 117 K HA 0.000 4.320 4.320 0.000 0.000 0.191 117 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 117 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 117 K HN 0.000 nan 8.250 nan 0.000 0.543