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 1pz4_1_A DATA FIRST_RESID -2 DATA SEQUENCE GIRMSLKSDE VFAKIAKRLE SIDPANRQVE HVYKFRITQG GKVVKNWVMD DATA SEQUENCE LKNVKLVESD DAAEATLTME DDIMFAIGTG ALPAKEAMAQ DKMEVDGQVE DATA SEQUENCE LIFLLEPFIA SLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -2 G C 0.000 174.904 174.900 0.007 0.000 0.946 -2 G CA 0.000 45.105 45.100 0.008 0.000 0.502 -1 I N 0.128 120.701 120.570 0.005 0.000 2.264 -1 I HA -0.014 4.155 4.170 -0.000 0.000 0.248 -1 I C 1.640 177.758 176.117 0.003 0.000 1.111 -1 I CA 0.937 62.239 61.300 0.003 0.000 1.382 -1 I CB 0.134 38.135 38.000 0.002 0.000 1.060 -1 I HN 0.010 nan 8.210 nan 0.000 0.418 0 R N 1.260 121.763 120.500 0.005 0.000 2.254 0 R HA 0.236 4.576 4.340 -0.000 0.000 0.318 0 R C -0.017 176.290 176.300 0.011 0.000 1.031 0 R CA -0.521 55.582 56.100 0.005 0.000 0.905 0 R CB 0.777 31.080 30.300 0.005 0.000 1.050 0 R HN 0.094 nan 8.270 nan 0.000 0.456 1 M N 3.173 122.778 119.600 0.009 0.000 2.323 1 M HA -0.096 4.384 4.480 -0.000 0.000 0.386 1 M C -0.288 176.031 176.300 0.031 0.000 1.525 1 M CA 1.144 56.454 55.300 0.016 0.000 0.914 1 M CB 0.211 32.820 32.600 0.014 0.000 2.042 1 M HN 0.601 nan 8.290 nan 0.000 0.483 2 S N 6.168 121.886 115.700 0.030 0.000 2.489 2 S HA 0.779 5.249 4.470 -0.000 0.000 0.291 2 S C -0.632 173.994 174.600 0.043 0.000 1.151 2 S CA -1.075 57.150 58.200 0.041 0.000 1.082 2 S CB 1.657 64.873 63.200 0.025 0.000 1.019 2 S HN 0.709 nan 8.310 nan 0.000 0.492 3 L N 2.507 123.773 121.223 0.072 0.000 2.381 3 L HA 0.500 4.840 4.340 -0.000 0.000 0.268 3 L C 1.149 178.050 176.870 0.050 0.000 0.997 3 L CA -0.898 53.987 54.840 0.075 0.000 0.818 3 L CB 1.921 44.070 42.059 0.151 0.000 1.310 3 L HN 0.708 nan 8.230 nan 0.000 0.416 4 K N 0.397 120.781 120.400 -0.026 0.000 2.103 4 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 4 K C 1.901 178.538 176.600 0.062 0.000 1.048 4 K CA 1.753 57.954 56.287 -0.143 0.000 0.930 4 K CB -0.053 32.186 32.500 -0.434 0.000 0.716 4 K HN 0.770 nan 8.250 nan 0.000 0.444 5 S N 1.146 116.939 115.700 0.156 0.000 2.507 5 S HA -0.135 4.335 4.470 -0.000 0.000 0.235 5 S C 1.265 175.974 174.600 0.181 0.000 0.988 5 S CA 1.159 59.474 58.200 0.192 0.000 0.944 5 S CB -0.164 63.162 63.200 0.211 0.000 0.762 5 S HN 0.143 nan 8.310 nan 0.000 0.526 6 D N 1.992 122.535 120.400 0.237 0.000 2.182 6 D HA -0.133 4.507 4.640 -0.000 0.000 0.201 6 D C 1.845 178.216 176.300 0.118 0.000 0.986 6 D CA 1.406 55.569 54.000 0.271 0.000 0.847 6 D CB -0.409 40.547 40.800 0.259 0.000 0.942 6 D HN 0.780 nan 8.370 nan 0.000 0.467 7 E N 0.405 120.655 120.200 0.084 0.000 2.077 7 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 7 E C 2.005 178.565 176.600 -0.066 0.000 0.989 7 E CA 0.902 57.328 56.400 0.045 0.000 0.800 7 E CB 0.156 29.924 29.700 0.114 0.000 0.746 7 E HN 0.025 nan 8.360 nan 0.000 0.452 8 V N 0.418 120.234 119.914 -0.163 0.000 2.343 8 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 8 V C 2.035 177.770 176.094 -0.598 0.000 1.051 8 V CA 1.813 63.861 62.300 -0.419 0.000 1.036 8 V CB -0.651 30.811 31.823 -0.602 0.000 0.654 8 V HN 0.300 nan 8.190 nan 0.000 0.451 9 F N 0.653 120.332 119.950 -0.452 0.000 2.234 9 F HA -0.079 4.447 4.527 -0.000 0.000 0.299 9 F C 2.442 178.009 175.800 -0.389 0.000 1.087 9 F CA 1.200 58.795 58.000 -0.676 0.000 1.340 9 F CB -0.670 37.412 39.000 -1.529 0.000 1.031 9 F HN 0.093 nan 8.300 nan 0.000 0.500 10 A N 0.288 123.051 122.820 -0.094 0.000 1.902 10 A HA -0.189 4.130 4.320 -0.000 0.000 0.217 10 A C 2.185 179.732 177.584 -0.060 0.000 1.181 10 A CA 1.537 53.558 52.037 -0.026 0.000 0.623 10 A CB -0.537 18.471 19.000 0.012 0.000 0.818 10 A HN 0.310 nan 8.150 nan 0.000 0.443 11 K N -0.457 119.878 120.400 -0.108 0.000 2.097 11 K HA -0.029 4.290 4.320 -0.000 0.000 0.206 11 K C 1.767 178.294 176.600 -0.121 0.000 1.049 11 K CA 1.421 57.643 56.287 -0.108 0.000 0.933 11 K CB -0.349 32.072 32.500 -0.132 0.000 0.717 11 K HN 0.534 nan 8.250 nan 0.000 0.442 12 I N 1.085 121.548 120.570 -0.180 0.000 2.226 12 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 12 I C 2.518 178.594 176.117 -0.070 0.000 1.100 12 I CA 1.069 62.279 61.300 -0.150 0.000 1.374 12 I CB -0.395 37.474 38.000 -0.219 0.000 1.057 12 I HN 0.135 nan 8.210 nan 0.000 0.413 13 A N 0.764 123.560 122.820 -0.041 0.000 1.940 13 A HA -0.278 4.041 4.320 -0.000 0.000 0.219 13 A C 2.374 179.957 177.584 -0.003 0.000 1.176 13 A CA 2.046 54.086 52.037 0.005 0.000 0.631 13 A CB -0.550 18.473 19.000 0.037 0.000 0.814 13 A HN 0.404 nan 8.150 nan 0.000 0.446 14 K N -0.590 119.800 120.400 -0.017 0.000 2.097 14 K HA -0.199 4.121 4.320 -0.000 0.000 0.205 14 K C 2.218 178.809 176.600 -0.016 0.000 1.050 14 K CA 1.538 57.818 56.287 -0.012 0.000 0.938 14 K CB -0.137 32.353 32.500 -0.016 0.000 0.718 14 K HN 0.274 nan 8.250 nan 0.000 0.442 15 R N 1.213 121.696 120.500 -0.029 0.000 2.120 15 R HA -0.033 4.307 4.340 -0.000 0.000 0.234 15 R C 1.932 178.219 176.300 -0.023 0.000 1.123 15 R CA 1.383 57.467 56.100 -0.026 0.000 0.975 15 R CB -0.574 29.704 30.300 -0.038 0.000 0.866 15 R HN 0.303 nan 8.270 nan 0.000 0.446 16 L N 0.230 121.439 121.223 -0.022 0.000 2.191 16 L HA -0.111 4.229 4.340 -0.000 0.000 0.212 16 L C 1.972 178.837 176.870 -0.008 0.000 1.103 16 L CA 1.469 56.299 54.840 -0.017 0.000 0.769 16 L CB -0.526 41.532 42.059 -0.001 0.000 0.908 16 L HN 0.320 nan 8.230 nan 0.000 0.438 17 E N -0.233 119.965 120.200 -0.003 0.000 2.204 17 E HA -0.129 4.221 4.350 -0.000 0.000 0.195 17 E C 1.610 178.210 176.600 0.000 0.000 0.990 17 E CA 0.995 57.396 56.400 0.002 0.000 0.821 17 E CB 0.047 29.749 29.700 0.004 0.000 0.750 17 E HN 0.274 nan 8.360 nan 0.000 0.477 18 S N 0.340 116.039 115.700 -0.001 0.000 2.582 18 S HA 0.196 4.666 4.470 -0.000 0.000 0.234 18 S C 0.463 175.064 174.600 0.002 0.000 0.961 18 S CA -0.268 57.934 58.200 0.003 0.000 0.953 18 S CB 0.165 63.369 63.200 0.007 0.000 0.800 18 S HN 0.117 nan 8.310 nan 0.000 0.471 19 I N 2.240 122.805 120.570 -0.008 0.000 2.634 19 I HA 0.044 4.214 4.170 -0.000 0.000 0.284 19 I C 0.265 176.380 176.117 -0.003 0.000 1.124 19 I CA -0.096 61.196 61.300 -0.015 0.000 1.417 19 I CB 0.538 38.519 38.000 -0.030 0.000 1.396 19 I HN 0.031 nan 8.210 nan 0.000 0.571 20 D N 8.689 129.091 120.400 0.003 0.000 2.396 20 D HA 0.200 4.840 4.640 -0.000 0.000 0.225 20 D C -1.659 174.643 176.300 0.003 0.000 1.121 20 D CA -2.344 51.661 54.000 0.008 0.000 0.853 20 D CB 1.324 42.135 40.800 0.018 0.000 1.043 20 D HN 0.153 nan 8.370 nan 0.000 0.500 21 P HA -0.069 nan 4.420 nan 0.000 0.221 21 P C 0.745 178.046 177.300 0.001 0.000 1.145 21 P CA 0.645 63.744 63.100 -0.002 0.000 0.795 21 P CB 0.237 31.936 31.700 -0.001 0.000 0.775 22 A N -1.272 121.551 122.820 0.005 0.000 2.178 22 A HA 0.057 4.377 4.320 -0.000 0.000 0.211 22 A C 1.122 178.712 177.584 0.010 0.000 1.157 22 A CA 0.456 52.497 52.037 0.007 0.000 0.780 22 A CB -0.725 18.280 19.000 0.009 0.000 0.828 22 A HN 0.175 nan 8.150 nan 0.000 0.476 23 N N 0.366 119.074 118.700 0.013 0.000 2.716 23 N HA 0.152 4.892 4.740 -0.000 0.000 0.245 23 N C -1.001 174.522 175.510 0.022 0.000 1.495 23 N CA -0.411 52.652 53.050 0.021 0.000 0.759 23 N CB 0.365 38.870 38.487 0.030 0.000 1.261 23 N HN -0.016 nan 8.380 nan 0.000 0.515 24 R N 0.833 121.339 120.500 0.010 0.000 2.543 24 R HA 0.199 4.539 4.340 -0.000 0.000 0.277 24 R C 0.853 177.164 176.300 0.018 0.000 1.074 24 R CA 0.078 56.177 56.100 -0.002 0.000 1.076 24 R CB 0.737 31.026 30.300 -0.019 0.000 0.993 24 R HN 0.596 nan 8.270 nan 0.000 0.459 25 Q N 0.288 120.097 119.800 0.014 0.000 2.477 25 Q HA 0.197 4.537 4.340 -0.000 0.000 0.252 25 Q C -0.179 175.864 176.000 0.071 0.000 0.869 25 Q CA 0.511 56.358 55.803 0.074 0.000 0.969 25 Q CB 1.017 29.858 28.738 0.173 0.000 1.144 25 Q HN 0.237 nan 8.270 nan 0.000 0.577 26 V N 2.365 122.278 119.914 -0.001 0.000 2.447 26 V HA 0.263 4.383 4.120 -0.000 0.000 0.292 26 V C -0.845 175.243 176.094 -0.011 0.000 1.021 26 V CA -0.401 61.937 62.300 0.063 0.000 0.850 26 V CB 1.624 33.499 31.823 0.086 0.000 1.005 26 V HN 0.152 nan 8.190 nan 0.000 0.426 27 E N 4.724 124.824 120.200 -0.166 0.000 2.969 27 E HA 0.438 4.788 4.350 -0.000 0.000 0.213 27 E C -0.842 175.401 176.600 -0.596 0.000 1.107 27 E CA -0.403 55.831 56.400 -0.277 0.000 1.007 27 E CB 0.671 30.226 29.700 -0.241 0.000 1.326 27 E HN 0.687 nan 8.360 nan 0.000 0.432 28 H N -0.437 118.637 119.070 0.007 0.000 2.946 28 H HA 0.412 4.968 4.556 -0.000 0.000 0.365 28 H C -0.634 174.566 175.328 -0.213 0.000 1.197 28 H CA -0.874 55.077 56.048 -0.161 0.000 1.131 28 H CB 2.043 31.610 29.762 -0.324 0.000 1.849 28 H HN -0.007 nan 8.280 nan 0.000 0.555 29 V N 2.650 122.433 119.914 -0.219 0.000 2.384 29 V HA 0.279 4.399 4.120 -0.000 0.000 0.287 29 V C -0.953 174.933 176.094 -0.346 0.000 1.020 29 V CA -0.611 61.600 62.300 -0.149 0.000 0.850 29 V CB 0.443 32.227 31.823 -0.066 0.000 0.987 29 V HN 0.511 nan 8.190 nan 0.000 0.436 30 Y N 2.819 123.120 120.300 0.001 0.000 2.485 30 Y HA 0.642 5.192 4.550 -0.000 0.000 0.345 30 Y C 0.080 175.895 175.900 -0.143 0.000 0.998 30 Y CA -0.882 57.139 58.100 -0.131 0.000 1.059 30 Y CB 2.109 40.449 38.460 -0.200 0.000 1.234 30 Y HN 0.489 nan 8.280 nan 0.000 0.461 31 K N 2.392 122.724 120.400 -0.114 0.000 2.324 31 K HA 0.632 4.951 4.320 -0.000 0.000 0.253 31 K C -2.116 174.357 176.600 -0.211 0.000 0.932 31 K CA -0.555 55.705 56.287 -0.045 0.000 0.799 31 K CB 0.954 33.452 32.500 -0.003 0.000 1.154 31 K HN 0.559 nan 8.250 nan 0.000 0.425 32 F N 2.968 123.030 119.950 0.188 0.000 2.449 32 F HA 0.458 4.985 4.527 -0.000 0.000 0.342 32 F C 0.057 175.966 175.800 0.181 0.000 1.127 32 F CA -0.767 57.361 58.000 0.212 0.000 0.975 32 F CB 1.773 40.972 39.000 0.332 0.000 1.146 32 F HN 0.270 nan 8.300 nan 0.000 0.444 33 R N 4.256 124.920 120.500 0.273 0.000 2.239 33 R HA 0.498 4.838 4.340 -0.000 0.000 0.332 33 R C -0.991 175.437 176.300 0.214 0.000 0.988 33 R CA -0.667 55.545 56.100 0.188 0.000 0.859 33 R CB 1.060 31.423 30.300 0.104 0.000 1.148 33 R HN 0.421 nan 8.270 nan 0.000 0.482 34 I N 3.373 124.081 120.570 0.230 0.000 2.342 34 I HA 0.158 4.328 4.170 -0.000 0.000 0.291 34 I C 1.055 177.261 176.117 0.147 0.000 1.010 34 I CA -0.195 61.242 61.300 0.229 0.000 1.308 34 I CB 1.053 39.235 38.000 0.303 0.000 1.400 34 I HN 0.603 nan 8.210 nan 0.000 0.488 35 T N 3.447 118.077 114.554 0.126 0.000 2.950 35 T HA 0.667 5.017 4.350 -0.000 0.000 0.288 35 T C -0.544 174.205 174.700 0.081 0.000 1.035 35 T CA -0.806 61.347 62.100 0.088 0.000 1.028 35 T CB 2.683 71.595 68.868 0.074 0.000 1.109 35 T HN 0.601 nan 8.240 nan 0.000 0.514 36 Q N -0.112 119.724 119.800 0.060 0.000 2.296 36 Q HA 0.471 4.811 4.340 -0.000 0.000 0.254 36 Q C 0.204 176.226 176.000 0.037 0.000 0.936 36 Q CA -0.091 55.742 55.803 0.050 0.000 0.834 36 Q CB 0.961 29.728 28.738 0.048 0.000 1.340 36 Q HN 1.550 nan 8.270 nan 0.000 0.428 37 G N 2.405 111.225 108.800 0.034 0.000 2.272 37 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.280 37 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.280 37 G C 0.807 175.723 174.900 0.026 0.000 1.067 37 G CA 0.744 45.859 45.100 0.026 0.000 0.902 37 G HN 1.708 nan 8.290 nan 0.000 0.500 38 G N -0.554 108.265 108.800 0.031 0.000 2.480 38 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.246 38 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.246 38 G C 0.792 175.710 174.900 0.031 0.000 1.073 38 G CA 1.628 46.746 45.100 0.031 0.000 0.643 38 G HN 1.931 nan 8.290 nan 0.000 0.525 39 K N 0.775 121.192 120.400 0.027 0.000 2.202 39 K HA 0.628 4.948 4.320 -0.000 0.000 0.264 39 K C 0.069 176.687 176.600 0.031 0.000 1.010 39 K CA -0.695 55.606 56.287 0.024 0.000 0.940 39 K CB 1.886 34.396 32.500 0.017 0.000 0.983 39 K HN 0.120 nan 8.250 nan 0.000 0.475 40 V N 3.446 123.375 119.914 0.026 0.000 2.439 40 V HA -0.046 4.074 4.120 -0.000 0.000 0.271 40 V C 1.240 177.346 176.094 0.020 0.000 1.040 40 V CA -0.179 62.139 62.300 0.030 0.000 1.002 40 V CB 0.644 32.480 31.823 0.022 0.000 1.000 40 V HN 0.840 nan 8.190 nan 0.000 0.477 41 V N 1.956 121.889 119.914 0.031 0.000 3.085 41 V HA 0.434 4.554 4.120 -0.000 0.000 0.245 41 V C 0.581 176.668 176.094 -0.011 0.000 1.114 41 V CA 0.549 62.860 62.300 0.017 0.000 1.108 41 V CB -0.029 31.815 31.823 0.035 0.000 0.798 41 V HN 0.706 nan 8.190 nan 0.000 0.471 42 K N 0.510 120.907 120.400 -0.005 0.000 2.562 42 K HA 0.512 4.832 4.320 -0.000 0.000 0.267 42 K C -1.840 174.695 176.600 -0.107 0.000 0.938 42 K CA -0.589 55.632 56.287 -0.109 0.000 0.840 42 K CB 1.970 34.414 32.500 -0.093 0.000 1.390 42 K HN 0.281 nan 8.250 nan 0.000 0.428 43 N N 1.696 120.237 118.700 -0.265 0.000 2.284 43 N HA 0.485 5.224 4.740 -0.000 0.000 0.300 43 N C -1.677 173.616 175.510 -0.361 0.000 1.047 43 N CA -0.331 52.627 53.050 -0.155 0.000 0.821 43 N CB 1.004 39.446 38.487 -0.075 0.000 1.337 43 N HN 0.369 nan 8.380 nan 0.000 0.482 44 W N 0.469 121.703 121.300 -0.110 0.000 2.915 44 W HA 0.616 5.276 4.660 -0.000 0.000 0.337 44 W C -0.709 175.842 176.519 0.053 0.000 1.102 44 W CA -0.758 56.494 57.345 -0.156 0.000 1.224 44 W CB 1.465 30.585 29.460 -0.566 0.000 1.416 44 W HN -0.015 nan 8.180 nan 0.000 0.503 45 V N 4.162 124.259 119.914 0.305 0.000 2.448 45 V HA 0.407 4.527 4.120 -0.000 0.000 0.295 45 V C -0.340 175.938 176.094 0.307 0.000 1.025 45 V CA -1.014 61.444 62.300 0.263 0.000 0.859 45 V CB 1.602 33.507 31.823 0.137 0.000 0.988 45 V HN 0.611 nan 8.190 nan 0.000 0.431 46 M N 4.662 124.488 119.600 0.377 0.000 2.036 46 M HA 0.434 4.913 4.480 -0.000 0.000 0.337 46 M C -0.824 175.648 176.300 0.286 0.000 1.012 46 M CA -0.497 55.013 55.300 0.351 0.000 0.962 46 M CB 0.659 33.541 32.600 0.470 0.000 1.423 46 M HN 0.673 nan 8.290 nan 0.000 0.405 47 D N 5.410 125.921 120.400 0.184 0.000 2.441 47 D HA 0.185 4.825 4.640 -0.000 0.000 0.221 47 D C 0.384 176.745 176.300 0.101 0.000 1.156 47 D CA -0.092 53.980 54.000 0.120 0.000 0.896 47 D CB 0.609 41.455 40.800 0.076 0.000 1.028 47 D HN 0.765 nan 8.370 nan 0.000 0.509 48 L N 3.067 124.358 121.223 0.114 0.000 2.591 48 L HA 0.098 4.438 4.340 -0.000 0.000 0.228 48 L C 2.128 178.999 176.870 0.002 0.000 1.133 48 L CA 0.151 55.031 54.840 0.067 0.000 0.880 48 L CB 0.175 42.297 42.059 0.105 0.000 1.033 48 L HN 0.216 nan 8.230 nan 0.000 0.450 49 K N 0.055 120.448 120.400 -0.011 0.000 2.067 49 K HA 0.019 4.339 4.320 -0.000 0.000 0.203 49 K C 1.389 177.976 176.600 -0.020 0.000 1.048 49 K CA 0.816 57.078 56.287 -0.042 0.000 0.954 49 K CB 0.118 32.587 32.500 -0.051 0.000 0.737 49 K HN 0.238 nan 8.250 nan 0.000 0.444 50 N N 0.350 119.048 118.700 -0.002 0.000 2.373 50 N HA 0.005 4.744 4.740 -0.000 0.000 0.181 50 N C -0.467 175.050 175.510 0.011 0.000 1.082 50 N CA 0.409 53.462 53.050 0.004 0.000 0.885 50 N CB 0.834 39.327 38.487 0.010 0.000 0.977 50 N HN -0.168 nan 8.380 nan 0.000 0.462 51 V N 0.972 120.897 119.914 0.018 0.000 5.931 51 V HA -0.255 3.865 4.120 -0.000 0.000 0.317 51 V C -0.227 175.889 176.094 0.036 0.000 0.562 51 V CA 0.679 62.992 62.300 0.022 0.000 1.035 51 V CB -2.069 29.758 31.823 0.007 0.000 1.148 51 V HN 0.570 nan 8.190 nan 0.000 0.523 52 K N 2.171 122.606 120.400 0.057 0.000 2.546 52 K HA 0.895 5.215 4.320 -0.000 0.000 0.264 52 K C -1.609 175.056 176.600 0.109 0.000 0.937 52 K CA -1.288 55.042 56.287 0.072 0.000 0.833 52 K CB 2.950 35.486 32.500 0.060 0.000 1.378 52 K HN 0.380 nan 8.250 nan 0.000 0.432 53 L N 3.051 124.350 121.223 0.127 0.000 2.441 53 L HA 0.619 4.959 4.340 -0.000 0.000 0.270 53 L C -1.606 175.401 176.870 0.227 0.000 0.973 53 L CA -0.371 54.581 54.840 0.187 0.000 0.842 53 L CB 1.911 44.068 42.059 0.164 0.000 1.239 53 L HN 0.659 nan 8.230 nan 0.000 0.406 54 V N 1.045 121.109 119.914 0.251 0.000 3.114 54 V HA 0.602 4.722 4.120 -0.000 0.000 0.308 54 V C -0.562 175.599 176.094 0.113 0.000 1.168 54 V CA -0.850 61.564 62.300 0.190 0.000 1.015 54 V CB 1.867 33.737 31.823 0.078 0.000 1.050 54 V HN 0.830 nan 8.190 nan 0.000 0.433 55 E N 2.094 122.186 120.200 -0.179 0.000 2.166 55 E HA 0.562 4.912 4.350 -0.000 0.000 0.279 55 E C -0.239 176.190 176.600 -0.285 0.000 1.095 55 E CA 0.340 56.390 56.400 -0.584 0.000 0.888 55 E CB 0.519 29.720 29.700 -0.832 0.000 1.041 55 E HN 1.170 nan 8.360 nan 0.000 0.414 56 S N 2.756 118.334 115.700 -0.202 0.000 2.567 56 S HA 0.141 4.611 4.470 -0.000 0.000 0.270 56 S C -0.604 173.950 174.600 -0.076 0.000 1.152 56 S CA -1.058 57.077 58.200 -0.110 0.000 0.835 56 S CB 1.417 64.589 63.200 -0.047 0.000 1.115 56 S HN 0.426 nan 8.310 nan 0.000 0.459 57 D N 0.643 121.008 120.400 -0.059 0.000 2.615 57 D HA 0.281 4.921 4.640 -0.000 0.000 0.236 57 D C -0.551 175.736 176.300 -0.022 0.000 1.233 57 D CA -0.174 53.802 54.000 -0.040 0.000 0.829 57 D CB -0.047 40.726 40.800 -0.045 0.000 1.024 57 D HN 0.448 nan 8.370 nan 0.000 0.490 58 D N 0.341 120.733 120.400 -0.013 0.000 2.371 58 D HA 0.343 4.983 4.640 -0.000 0.000 0.242 58 D C 0.413 176.709 176.300 -0.007 0.000 1.218 58 D CA -0.216 53.779 54.000 -0.008 0.000 0.945 58 D CB 0.808 41.608 40.800 -0.000 0.000 1.137 58 D HN 0.192 nan 8.370 nan 0.000 0.464 59 A N -0.266 122.546 122.820 -0.012 0.000 2.332 59 A HA 0.617 4.937 4.320 -0.000 0.000 0.258 59 A C -0.172 177.397 177.584 -0.025 0.000 1.087 59 A CA 0.142 52.167 52.037 -0.019 0.000 0.802 59 A CB 0.426 19.414 19.000 -0.021 0.000 1.042 59 A HN 0.578 nan 8.150 nan 0.000 0.489 60 A N -0.032 122.763 122.820 -0.043 0.000 2.583 60 A HA 0.646 4.966 4.320 -0.000 0.000 0.289 60 A C 0.239 177.762 177.584 -0.101 0.000 1.151 60 A CA -0.250 51.746 52.037 -0.068 0.000 0.695 60 A CB 0.385 19.343 19.000 -0.071 0.000 1.290 60 A HN 0.760 nan 8.150 nan 0.000 0.419 61 E N -0.501 119.604 120.200 -0.159 0.000 2.216 61 E HA 0.280 4.629 4.350 -0.000 0.000 0.192 61 E C 0.539 177.017 176.600 -0.203 0.000 0.988 61 E CA 1.067 57.359 56.400 -0.179 0.000 0.834 61 E CB 0.237 29.804 29.700 -0.221 0.000 0.772 61 E HN 0.737 nan 8.360 nan 0.000 0.479 62 A N 0.658 123.339 122.820 -0.232 0.000 2.455 62 A HA 0.522 4.842 4.320 -0.000 0.000 0.300 62 A C -0.843 176.662 177.584 -0.131 0.000 1.040 62 A CA -0.647 51.290 52.037 -0.166 0.000 0.697 62 A CB 1.899 20.804 19.000 -0.157 0.000 1.265 62 A HN -0.063 nan 8.150 nan 0.000 0.407 63 T N 2.447 116.937 114.554 -0.106 0.000 2.809 63 T HA 0.571 4.921 4.350 -0.000 0.000 0.284 63 T C -0.893 173.754 174.700 -0.089 0.000 0.992 63 T CA -0.172 61.869 62.100 -0.099 0.000 0.957 63 T CB 0.637 69.472 68.868 -0.054 0.000 0.942 63 T HN 0.401 nan 8.240 nan 0.000 0.439 64 L N 3.158 124.306 121.223 -0.124 0.000 2.313 64 L HA 0.567 4.907 4.340 -0.000 0.000 0.283 64 L C 0.421 177.325 176.870 0.055 0.000 1.013 64 L CA -0.353 54.458 54.840 -0.047 0.000 0.816 64 L CB 1.634 43.643 42.059 -0.083 0.000 1.236 64 L HN 0.577 nan 8.230 nan 0.000 0.419 65 T N 5.341 119.936 114.554 0.069 0.000 2.786 65 T HA 0.846 5.195 4.350 -0.000 0.000 0.283 65 T C -0.304 174.461 174.700 0.107 0.000 0.992 65 T CA -0.534 61.623 62.100 0.095 0.000 0.954 65 T CB 1.020 69.924 68.868 0.061 0.000 0.934 65 T HN 0.640 nan 8.240 nan 0.000 0.440 66 M N 0.600 120.282 119.600 0.138 0.000 2.732 66 M HA 0.609 5.089 4.480 -0.000 0.000 0.272 66 M C -1.464 174.915 176.300 0.131 0.000 1.203 66 M CA -1.108 54.266 55.300 0.124 0.000 0.841 66 M CB 1.657 34.338 32.600 0.135 0.000 1.685 66 M HN 0.129 nan 8.290 nan 0.000 0.492 67 E N 1.460 121.724 120.200 0.107 0.000 2.404 67 E HA 0.005 4.355 4.350 -0.000 0.000 0.261 67 E C -0.100 176.575 176.600 0.126 0.000 1.074 67 E CA 0.406 56.868 56.400 0.103 0.000 0.917 67 E CB 1.143 30.891 29.700 0.081 0.000 0.965 67 E HN 0.833 nan 8.360 nan 0.000 0.433 68 D N 1.769 122.244 120.400 0.125 0.000 2.133 68 D HA -0.218 4.422 4.640 -0.000 0.000 0.192 68 D C 0.908 177.293 176.300 0.140 0.000 1.001 68 D CA 1.633 55.718 54.000 0.141 0.000 0.844 68 D CB 0.204 41.070 40.800 0.110 0.000 0.944 68 D HN 0.331 nan 8.370 nan 0.000 0.447 69 D N -0.546 119.919 120.400 0.107 0.000 2.178 69 D HA -0.116 4.524 4.640 -0.000 0.000 0.201 69 D C 2.055 178.451 176.300 0.160 0.000 0.980 69 D CA 0.417 54.491 54.000 0.124 0.000 0.842 69 D CB -0.065 40.782 40.800 0.079 0.000 0.948 69 D HN 0.321 nan 8.370 nan 0.000 0.472 70 I N 0.466 121.109 120.570 0.122 0.000 2.233 70 I HA -0.167 4.003 4.170 -0.000 0.000 0.243 70 I C 2.323 178.495 176.117 0.091 0.000 1.093 70 I CA 0.657 62.017 61.300 0.100 0.000 1.380 70 I CB -0.889 37.164 38.000 0.088 0.000 1.067 70 I HN 0.041 nan 8.210 nan 0.000 0.413 71 M N 0.726 120.393 119.600 0.111 0.000 2.108 71 M HA -0.270 4.210 4.480 -0.000 0.000 0.261 71 M C 2.200 178.496 176.300 -0.007 0.000 1.066 71 M CA 1.800 57.135 55.300 0.059 0.000 1.107 71 M CB -0.831 31.832 32.600 0.104 0.000 1.356 71 M HN 0.137 nan 8.290 nan 0.000 0.406 72 F N 0.470 120.383 119.950 -0.060 0.000 2.102 72 F HA -0.092 4.435 4.527 -0.000 0.000 0.298 72 F C 2.144 177.899 175.800 -0.075 0.000 1.105 72 F CA 1.837 59.786 58.000 -0.084 0.000 1.239 72 F CB -0.932 38.041 39.000 -0.044 0.000 0.991 72 F HN 0.217 nan 8.300 nan 0.000 0.474 73 A N 0.501 123.310 122.820 -0.019 0.000 1.902 73 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 73 A C 2.326 179.819 177.584 -0.152 0.000 1.181 73 A CA 2.027 54.011 52.037 -0.087 0.000 0.623 73 A CB -1.169 17.851 19.000 0.032 0.000 0.818 73 A HN 0.501 nan 8.150 nan 0.000 0.443 74 I N -0.593 119.911 120.570 -0.109 0.000 2.286 74 I HA -0.130 4.039 4.170 -0.000 0.000 0.245 74 I C 2.650 178.660 176.117 -0.178 0.000 1.104 74 I CA 1.014 62.254 61.300 -0.101 0.000 1.397 74 I CB -0.569 37.405 38.000 -0.043 0.000 1.072 74 I HN 0.391 nan 8.210 nan 0.000 0.417 75 G N 0.321 108.962 108.800 -0.265 0.000 2.470 75 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.220 75 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.220 75 G C 1.580 176.264 174.900 -0.360 0.000 1.121 75 G CA 1.385 46.282 45.100 -0.338 0.000 0.766 75 G HN 0.474 nan 8.290 nan 0.000 0.553 76 T N -3.275 111.015 114.554 -0.440 0.000 3.086 76 T HA 0.400 4.750 4.350 -0.000 0.000 0.250 76 T C 1.801 176.354 174.700 -0.244 0.000 1.074 76 T CA 0.870 62.725 62.100 -0.409 0.000 0.988 76 T CB 0.285 68.775 68.868 -0.631 0.000 0.988 76 T HN 1.229 nan 8.240 nan 0.000 0.530 77 G N 0.755 109.437 108.800 -0.197 0.000 2.143 77 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.249 77 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.249 77 G C 0.990 175.831 174.900 -0.098 0.000 0.981 77 G CA 0.038 45.063 45.100 -0.124 0.000 0.665 77 G HN 1.030 nan 8.290 nan 0.000 0.528 78 A N -1.230 121.524 122.820 -0.111 0.000 2.021 78 A HA 0.625 4.945 4.320 -0.000 0.000 0.216 78 A C 1.038 178.598 177.584 -0.040 0.000 1.163 78 A CA 1.651 53.648 52.037 -0.067 0.000 0.676 78 A CB 0.182 19.146 19.000 -0.060 0.000 0.818 78 A HN 1.355 nan 8.150 nan 0.000 0.453 79 L N 0.637 121.835 121.223 -0.041 0.000 2.349 79 L HA 0.589 4.929 4.340 -0.000 0.000 0.278 79 L C -2.948 173.916 176.870 -0.011 0.000 0.996 79 L CA -2.496 52.335 54.840 -0.015 0.000 0.825 79 L CB 1.718 43.776 42.059 -0.002 0.000 1.243 79 L HN -0.151 nan 8.230 nan 0.000 0.412 80 P HA 0.244 nan 4.420 nan 0.000 0.275 80 P C 0.079 177.401 177.300 0.036 0.000 1.227 80 P CA -0.141 62.965 63.100 0.011 0.000 0.781 80 P CB 1.164 32.868 31.700 0.006 0.000 0.906 81 A N 4.354 127.210 122.820 0.061 0.000 1.908 81 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 81 A C 1.845 179.505 177.584 0.127 0.000 1.181 81 A CA 1.595 53.692 52.037 0.100 0.000 0.627 81 A CB -0.937 18.148 19.000 0.141 0.000 0.818 81 A HN 0.520 nan 8.150 nan 0.000 0.445 82 K N -0.725 119.751 120.400 0.126 0.000 2.147 82 K HA -0.179 4.141 4.320 -0.000 0.000 0.205 82 K C 2.077 178.715 176.600 0.063 0.000 1.049 82 K CA 1.436 57.787 56.287 0.106 0.000 0.936 82 K CB -0.107 32.407 32.500 0.024 0.000 0.722 82 K HN 0.763 nan 8.250 nan 0.000 0.446 83 E N 0.947 121.173 120.200 0.043 0.000 2.072 83 E HA -0.153 4.196 4.350 -0.000 0.000 0.191 83 E C 1.950 178.575 176.600 0.041 0.000 0.985 83 E CA 0.895 57.314 56.400 0.032 0.000 0.801 83 E CB -0.013 29.699 29.700 0.020 0.000 0.750 83 E HN 0.270 nan 8.360 nan 0.000 0.452 84 A N 0.963 123.813 122.820 0.050 0.000 1.908 84 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 84 A C 2.205 179.824 177.584 0.059 0.000 1.181 84 A CA 1.836 53.905 52.037 0.053 0.000 0.627 84 A CB -0.532 18.504 19.000 0.060 0.000 0.818 84 A HN 0.333 nan 8.150 nan 0.000 0.445 85 M N -0.765 118.879 119.600 0.073 0.000 2.132 85 M HA -0.102 4.378 4.480 -0.000 0.000 0.263 85 M C 2.517 178.852 176.300 0.058 0.000 1.065 85 M CA 1.351 56.695 55.300 0.074 0.000 1.122 85 M CB -0.367 32.298 32.600 0.108 0.000 1.365 85 M HN 0.469 nan 8.290 nan 0.000 0.411 86 A N -0.058 122.793 122.820 0.052 0.000 1.969 86 A HA -0.165 4.154 4.320 -0.000 0.000 0.218 86 A C 1.845 179.448 177.584 0.032 0.000 1.169 86 A CA 1.321 53.381 52.037 0.037 0.000 0.635 86 A CB -0.541 18.476 19.000 0.029 0.000 0.810 86 A HN 0.582 nan 8.150 nan 0.000 0.445 87 Q N -0.429 119.390 119.800 0.033 0.000 2.322 87 Q HA 0.064 4.404 4.340 -0.000 0.000 0.203 87 Q C -0.689 175.330 176.000 0.032 0.000 0.923 87 Q CA 0.118 55.938 55.803 0.030 0.000 0.949 87 Q CB 0.283 29.038 28.738 0.029 0.000 1.039 87 Q HN 0.521 nan 8.270 nan 0.000 0.496 88 D N 0.435 120.856 120.400 0.036 0.000 2.837 88 D HA -0.172 4.468 4.640 -0.000 0.000 0.230 88 D C 0.301 176.625 176.300 0.040 0.000 1.152 88 D CA 0.787 54.808 54.000 0.036 0.000 0.736 88 D CB -0.462 40.356 40.800 0.030 0.000 1.084 88 D HN 0.338 nan 8.370 nan 0.000 0.429 89 K N -0.738 119.689 120.400 0.045 0.000 2.374 89 K HA 0.199 4.518 4.320 -0.000 0.000 0.196 89 K C 1.006 177.642 176.600 0.060 0.000 1.023 89 K CA 0.030 56.347 56.287 0.051 0.000 1.103 89 K CB 1.010 33.541 32.500 0.051 0.000 0.848 89 K HN 0.377 nan 8.250 nan 0.000 0.528 90 M N 0.898 120.534 119.600 0.059 0.000 2.371 90 M HA 0.233 4.713 4.480 -0.000 0.000 0.287 90 M C -1.913 174.417 176.300 0.051 0.000 1.149 90 M CA -0.265 55.073 55.300 0.064 0.000 0.929 90 M CB 2.542 35.185 32.600 0.072 0.000 1.683 90 M HN -0.138 nan 8.290 nan 0.000 0.470 91 E N 2.813 123.041 120.200 0.046 0.000 2.199 91 E HA 0.671 5.021 4.350 -0.000 0.000 0.269 91 E C -1.543 175.066 176.600 0.015 0.000 0.899 91 E CA -0.916 55.503 56.400 0.031 0.000 0.772 91 E CB 2.877 32.594 29.700 0.029 0.000 1.155 91 E HN 0.499 nan 8.360 nan 0.000 0.408 92 V N 2.965 122.878 119.914 -0.002 0.000 2.588 92 V HA 0.342 4.461 4.120 -0.000 0.000 0.304 92 V C -0.570 175.505 176.094 -0.032 0.000 1.042 92 V CA -0.926 61.356 62.300 -0.030 0.000 0.877 92 V CB 1.961 33.748 31.823 -0.061 0.000 0.996 92 V HN 0.655 nan 8.190 nan 0.000 0.425 93 D N 1.920 122.295 120.400 -0.041 0.000 2.374 93 D HA 0.770 5.410 4.640 -0.000 0.000 0.239 93 D C 0.543 176.808 176.300 -0.058 0.000 0.991 93 D CA 0.931 54.908 54.000 -0.039 0.000 0.960 93 D CB 2.308 43.090 40.800 -0.030 0.000 1.284 93 D HN 0.943 nan 8.370 nan 0.000 0.512 94 G N 0.963 109.730 108.800 -0.054 0.000 2.481 94 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.230 94 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.230 94 G C -0.737 174.117 174.900 -0.077 0.000 1.210 94 G CA -0.611 44.447 45.100 -0.069 0.000 0.936 94 G HN 0.501 nan 8.290 nan 0.000 0.583 95 Q N 0.943 120.679 119.800 -0.106 0.000 2.681 95 Q HA 0.475 4.815 4.340 -0.000 0.000 0.222 95 Q C 1.652 177.572 176.000 -0.133 0.000 1.258 95 Q CA -0.138 55.598 55.803 -0.112 0.000 1.014 95 Q CB 1.226 29.880 28.738 -0.141 0.000 1.384 95 Q HN 0.516 nan 8.270 nan 0.000 0.570 96 V N 1.707 121.557 119.914 -0.107 0.000 2.282 96 V HA -0.345 3.775 4.120 -0.000 0.000 0.249 96 V C 1.543 177.471 176.094 -0.277 0.000 1.057 96 V CA 2.143 64.348 62.300 -0.157 0.000 1.032 96 V CB -0.269 31.499 31.823 -0.091 0.000 0.645 96 V HN 0.665 nan 8.190 nan 0.000 0.447 97 E N 0.253 120.378 120.200 -0.125 0.000 2.209 97 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 97 E C 2.008 178.550 176.600 -0.096 0.000 0.993 97 E CA 0.944 57.330 56.400 -0.022 0.000 0.819 97 E CB -0.445 29.339 29.700 0.141 0.000 0.745 97 E HN 0.560 nan 8.360 nan 0.000 0.477 98 L N 0.636 121.773 121.223 -0.144 0.000 2.187 98 L HA -0.152 4.187 4.340 -0.000 0.000 0.213 98 L C 2.405 179.324 176.870 0.080 0.000 1.100 98 L CA 0.940 55.723 54.840 -0.096 0.000 0.765 98 L CB -0.828 41.059 42.059 -0.288 0.000 0.904 98 L HN 0.314 nan 8.230 nan 0.000 0.437 99 I N -3.455 117.038 120.570 -0.127 0.000 2.493 99 I HA -0.228 3.942 4.170 -0.000 0.000 0.254 99 I C 2.165 178.183 176.117 -0.164 0.000 1.160 99 I CA 1.368 62.565 61.300 -0.172 0.000 1.445 99 I CB -0.535 37.289 38.000 -0.293 0.000 1.086 99 I HN -0.023 nan 8.210 nan 0.000 0.433 100 F N 1.392 121.385 119.950 0.072 0.000 2.365 100 F HA -0.014 4.513 4.527 -0.000 0.000 0.300 100 F C 2.165 178.012 175.800 0.078 0.000 1.090 100 F CA 0.644 58.677 58.000 0.055 0.000 1.408 100 F CB -0.433 38.591 39.000 0.039 0.000 1.060 100 F HN 0.054 nan 8.300 nan 0.000 0.534 101 L N -0.083 121.290 121.223 0.251 0.000 2.265 101 L HA -0.184 4.156 4.340 -0.000 0.000 0.215 101 L C 1.957 179.006 176.870 0.298 0.000 1.117 101 L CA 0.880 55.876 54.840 0.261 0.000 0.782 101 L CB -0.556 41.669 42.059 0.276 0.000 0.914 101 L HN 0.291 nan 8.230 nan 0.000 0.441 102 L N -0.977 120.361 121.223 0.191 0.000 2.492 102 L HA -0.039 4.301 4.340 -0.000 0.000 0.223 102 L C 2.259 179.266 176.870 0.228 0.000 1.132 102 L CA 0.295 55.259 54.840 0.207 0.000 0.850 102 L CB -0.341 41.693 42.059 -0.041 0.000 0.966 102 L HN 0.259 nan 8.230 nan 0.000 0.454 103 E N 0.984 121.276 120.200 0.153 0.000 2.085 103 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 103 E C -0.753 175.839 176.600 -0.013 0.000 0.994 103 E CA 1.176 57.622 56.400 0.077 0.000 0.801 103 E CB -0.901 28.848 29.700 0.081 0.000 0.743 103 E HN 0.460 nan 8.360 nan 0.000 0.453 104 P HA -0.072 nan 4.420 nan 0.000 0.242 104 P C 0.209 177.180 177.300 -0.550 0.000 1.197 104 P CA 0.923 63.817 63.100 -0.343 0.000 0.765 104 P CB -0.155 31.256 31.700 -0.481 0.000 0.936 105 F N -1.902 118.036 119.950 -0.021 0.000 2.720 105 F HA 0.244 4.771 4.527 -0.000 0.000 0.301 105 F C 2.084 177.850 175.800 -0.058 0.000 1.103 105 F CA -0.158 57.822 58.000 -0.034 0.000 1.291 105 F CB -0.546 38.436 39.000 -0.030 0.000 1.086 105 F HN -0.238 nan 8.300 nan 0.000 0.592 106 I N 0.632 121.236 120.570 0.056 0.000 2.194 106 I HA -0.358 3.812 4.170 -0.000 0.000 0.246 106 I C 2.639 178.730 176.117 -0.042 0.000 1.093 106 I CA 1.500 62.789 61.300 -0.018 0.000 1.355 106 I CB -0.609 37.362 38.000 -0.048 0.000 1.046 106 I HN 0.147 nan 8.210 nan 0.000 0.413 107 A N 0.471 123.263 122.820 -0.047 0.000 2.070 107 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 107 A C 2.367 179.930 177.584 -0.035 0.000 1.159 107 A CA 1.868 53.873 52.037 -0.053 0.000 0.656 107 A CB -0.667 18.296 19.000 -0.062 0.000 0.800 107 A HN 0.563 nan 8.150 nan 0.000 0.453 108 S N -0.693 115.005 115.700 -0.004 0.000 2.562 108 S HA 0.228 4.698 4.470 -0.000 0.000 0.221 108 S C 0.547 175.144 174.600 -0.005 0.000 0.975 108 S CA -0.294 57.916 58.200 0.017 0.000 0.918 108 S CB -0.590 62.660 63.200 0.082 0.000 0.772 108 S HN 0.388 nan 8.310 nan 0.000 0.531 109 L N 2.168 123.371 121.223 -0.034 0.000 2.410 109 L HA 0.321 4.661 4.340 -0.000 0.000 0.273 109 L C 0.725 177.559 176.870 -0.061 0.000 1.152 109 L CA -0.049 54.753 54.840 -0.063 0.000 0.855 109 L CB 0.493 42.485 42.059 -0.112 0.000 1.129 109 L HN 0.168 nan 8.230 nan 0.000 0.463 110 K N 0.000 120.369 120.400 -0.052 0.000 2.780 110 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 110 K CA 0.000 56.262 56.287 -0.042 0.000 0.838 110 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543