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 3how_1_I DATA FIRST_RESID 2 DATA SEQUENCE TTFRFCRDCN NMLYPREDKE NNRLLFECRT CSYVEEAGSP LVYRHELITN DATA SEQUENCE IGETAGVVQD IGSDPTLPRS DRECPKCHSR ENVFFQSQQR RKDTSMVLFF DATA SEQUENCE VCLSCSHIFT SDQK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.792 174.700 0.154 0.000 1.109 2 T CA 0.000 62.181 62.100 0.134 0.000 1.349 2 T CB 0.000 68.971 68.868 0.171 0.000 0.612 3 T N 2.256 116.867 114.554 0.095 0.000 2.777 3 T HA 0.196 4.546 4.350 -0.000 0.000 0.273 3 T C -0.336 174.407 174.700 0.071 0.000 1.016 3 T CA 0.769 62.912 62.100 0.072 0.000 1.156 3 T CB -0.257 68.620 68.868 0.016 0.000 1.019 3 T HN 0.361 nan 8.240 nan 0.000 0.503 4 F N 3.051 122.948 119.950 -0.088 0.000 2.523 4 F HA 0.632 5.159 4.527 -0.000 0.000 0.329 4 F C 0.694 176.337 175.800 -0.261 0.000 1.061 4 F CA -1.101 56.803 58.000 -0.161 0.000 0.967 4 F CB 1.361 40.265 39.000 -0.160 0.000 1.218 4 F HN 0.530 nan 8.300 nan 0.000 0.480 5 R N 2.103 122.281 120.500 -0.537 0.000 2.867 5 R HA 0.658 4.998 4.340 -0.000 0.000 0.268 5 R C -1.909 174.191 176.300 -0.334 0.000 1.014 5 R CA -0.770 54.957 56.100 -0.622 0.000 0.946 5 R CB 1.727 31.719 30.300 -0.513 0.000 1.208 5 R HN 0.534 nan 8.270 nan 0.000 0.477 6 F N -0.145 119.736 119.950 -0.114 0.000 2.518 6 F HA 0.592 5.119 4.527 -0.000 0.000 0.338 6 F C 0.795 176.472 175.800 -0.206 0.000 1.065 6 F CA -1.307 56.621 58.000 -0.120 0.000 1.012 6 F CB 1.043 39.999 39.000 -0.073 0.000 1.297 6 F HN 0.673 nan 8.300 nan 0.000 0.489 7 C N 0.841 120.090 119.300 -0.085 0.000 2.362 7 C HA 0.673 5.133 4.460 -0.000 0.000 0.363 7 C C 0.825 175.782 174.990 -0.055 0.000 1.220 7 C CA -1.016 57.758 59.018 -0.408 0.000 2.379 7 C CB 1.136 28.474 27.740 -0.670 0.000 2.351 7 C HN 1.070 nan 8.230 nan 0.000 0.582 8 R N 1.659 122.234 120.500 0.125 0.000 2.900 8 R HA 0.314 4.654 4.340 -0.000 0.000 0.198 8 R C 0.610 177.034 176.300 0.206 0.000 1.053 8 R CA 0.613 56.839 56.100 0.210 0.000 1.132 8 R CB -0.463 30.004 30.300 0.278 0.000 1.041 8 R HN 0.765 nan 8.270 nan 0.000 0.499 9 D N -0.846 119.661 120.400 0.178 0.000 4.565 9 D HA -0.290 4.350 4.640 -0.000 0.000 0.225 9 D C 0.974 177.335 176.300 0.102 0.000 0.678 9 D CA 2.506 56.590 54.000 0.141 0.000 1.701 9 D CB -1.374 39.537 40.800 0.186 0.000 1.028 9 D HN 0.786 nan 8.370 nan 0.000 0.400 10 C N 0.293 119.654 119.300 0.101 0.000 2.469 10 C HA 0.488 4.948 4.460 -0.000 0.000 0.298 10 C C 0.620 175.639 174.990 0.048 0.000 1.436 10 C CA -0.656 58.402 59.018 0.066 0.000 1.783 10 C CB -0.834 26.942 27.740 0.061 0.000 2.726 10 C HN 0.512 nan 8.230 nan 0.000 0.541 11 N N 2.941 121.680 118.700 0.065 0.000 2.953 11 N HA -0.231 4.509 4.740 -0.000 0.000 0.293 11 N C -0.157 175.347 175.510 -0.010 0.000 1.029 11 N CA 1.016 54.108 53.050 0.071 0.000 0.860 11 N CB -0.829 37.705 38.487 0.078 0.000 0.940 11 N HN 0.867 nan 8.380 nan 0.000 0.610 12 N N -0.219 118.480 118.700 -0.002 0.000 3.184 12 N HA 0.426 5.166 4.740 -0.000 0.000 0.353 12 N C -0.268 175.206 175.510 -0.061 0.000 1.441 12 N CA -0.818 52.192 53.050 -0.066 0.000 0.723 12 N CB 0.962 39.448 38.487 -0.002 0.000 1.547 12 N HN 0.182 nan 8.380 nan 0.000 0.624 13 M N 1.582 121.121 119.600 -0.102 0.000 2.409 13 M HA 0.417 4.897 4.480 -0.000 0.000 0.329 13 M C -1.548 174.661 176.300 -0.152 0.000 1.180 13 M CA -0.513 54.703 55.300 -0.140 0.000 1.053 13 M CB 0.925 33.310 32.600 -0.358 0.000 1.586 13 M HN 0.343 nan 8.290 nan 0.000 0.461 14 L N 4.328 125.514 121.223 -0.063 0.000 2.298 14 L HA 0.386 4.726 4.340 -0.000 0.000 0.284 14 L C -1.594 175.261 176.870 -0.024 0.000 1.013 14 L CA -0.727 54.133 54.840 0.034 0.000 0.824 14 L CB 0.760 42.864 42.059 0.076 0.000 1.221 14 L HN 0.577 nan 8.230 nan 0.000 0.418 15 Y N 3.889 124.266 120.300 0.128 0.000 2.326 15 Y HA 0.344 4.894 4.550 -0.000 0.000 0.337 15 Y C -1.965 174.102 175.900 0.279 0.000 1.023 15 Y CA -3.276 54.899 58.100 0.126 0.000 1.143 15 Y CB 0.407 38.902 38.460 0.058 0.000 1.183 15 Y HN 0.386 nan 8.280 nan 0.000 0.485 16 P HA 0.094 nan 4.420 nan 0.000 0.266 16 P C -0.360 177.114 177.300 0.289 0.000 1.215 16 P CA 0.097 63.530 63.100 0.554 0.000 0.763 16 P CB 0.969 33.037 31.700 0.614 0.000 0.806 17 R N 2.063 122.687 120.500 0.207 0.000 2.892 17 R HA 0.478 4.818 4.340 -0.000 0.000 0.265 17 R C -0.029 176.313 176.300 0.070 0.000 1.025 17 R CA -0.910 55.264 56.100 0.123 0.000 0.982 17 R CB 1.740 32.108 30.300 0.113 0.000 1.185 17 R HN 0.542 nan 8.270 nan 0.000 0.484 18 E N 0.811 121.041 120.200 0.050 0.000 2.183 18 E HA 0.092 4.442 4.350 -0.000 0.000 0.271 18 E C -1.053 175.559 176.600 0.019 0.000 0.919 18 E CA -0.477 55.938 56.400 0.026 0.000 0.781 18 E CB 1.417 31.133 29.700 0.027 0.000 1.140 18 E HN 0.284 nan 8.360 nan 0.000 0.402 19 D N 4.406 124.809 120.400 0.006 0.000 2.517 19 D HA 0.077 4.717 4.640 -0.000 0.000 0.220 19 D C 0.693 176.996 176.300 0.005 0.000 1.158 19 D CA 0.108 54.111 54.000 0.005 0.000 0.992 19 D CB 0.378 41.175 40.800 -0.004 0.000 1.058 19 D HN 0.426 nan 8.370 nan 0.000 0.516 20 K N 1.387 121.792 120.400 0.009 0.000 2.015 20 K HA -0.223 4.097 4.320 -0.000 0.000 0.216 20 K C 1.684 178.287 176.600 0.006 0.000 1.052 20 K CA 1.186 57.478 56.287 0.009 0.000 0.937 20 K CB 0.090 32.596 32.500 0.011 0.000 0.719 20 K HN 0.430 nan 8.250 nan 0.000 0.446 21 E N 0.752 120.956 120.200 0.005 0.000 2.035 21 E HA -0.240 4.110 4.350 -0.000 0.000 0.204 21 E C 1.608 178.209 176.600 0.001 0.000 1.025 21 E CA 1.587 57.989 56.400 0.004 0.000 0.835 21 E CB -0.043 29.659 29.700 0.004 0.000 0.764 21 E HN 0.333 nan 8.360 nan 0.000 0.457 22 N N 0.669 119.369 118.700 -0.001 0.000 2.424 22 N HA -0.046 4.694 4.740 -0.000 0.000 0.178 22 N C -0.452 175.054 175.510 -0.005 0.000 1.060 22 N CA 0.279 53.327 53.050 -0.003 0.000 0.901 22 N CB 0.091 38.575 38.487 -0.005 0.000 0.979 22 N HN 0.176 nan 8.380 nan 0.000 0.451 23 N N 1.141 119.838 118.700 -0.005 0.000 2.623 23 N HA -0.141 4.599 4.740 -0.000 0.000 0.271 23 N C -0.797 174.704 175.510 -0.014 0.000 1.206 23 N CA 0.544 53.590 53.050 -0.006 0.000 0.666 23 N CB -1.005 37.479 38.487 -0.004 0.000 0.887 23 N HN 0.579 nan 8.380 nan 0.000 0.554 24 R N -1.666 118.822 120.500 -0.021 0.000 2.709 24 R HA 0.580 4.920 4.340 -0.000 0.000 0.270 24 R C -1.447 174.820 176.300 -0.056 0.000 1.038 24 R CA -1.133 54.945 56.100 -0.038 0.000 0.872 24 R CB 0.853 31.130 30.300 -0.037 0.000 1.259 24 R HN 0.018 nan 8.270 nan 0.000 0.473 25 L N 1.633 122.798 121.223 -0.098 0.000 2.350 25 L HA 0.547 4.887 4.340 -0.000 0.000 0.275 25 L C -1.080 175.657 176.870 -0.221 0.000 1.099 25 L CA -0.348 54.396 54.840 -0.161 0.000 0.808 25 L CB 1.146 43.067 42.059 -0.230 0.000 1.149 25 L HN 0.611 nan 8.230 nan 0.000 0.442 26 L N 5.116 126.218 121.223 -0.202 0.000 2.436 26 L HA 0.458 4.798 4.340 -0.000 0.000 0.268 26 L C -0.944 175.897 176.870 -0.049 0.000 0.974 26 L CA -0.380 54.378 54.840 -0.136 0.000 0.826 26 L CB 1.834 43.892 42.059 -0.003 0.000 1.291 26 L HN 0.507 nan 8.230 nan 0.000 0.406 27 F N 1.625 121.627 119.950 0.086 0.000 2.440 27 F HA 0.553 5.080 4.527 -0.000 0.000 0.328 27 F C 0.447 176.321 175.800 0.123 0.000 1.070 27 F CA -0.419 57.647 58.000 0.110 0.000 1.011 27 F CB 1.984 41.001 39.000 0.028 0.000 1.226 27 F HN 0.537 nan 8.300 nan 0.000 0.491 28 E N -0.451 119.969 120.200 0.366 0.000 2.442 28 E HA 0.424 4.774 4.350 -0.000 0.000 0.278 28 E C -2.036 174.707 176.600 0.239 0.000 1.082 28 E CA -1.109 55.450 56.400 0.265 0.000 0.861 28 E CB 1.726 31.571 29.700 0.241 0.000 1.462 28 E HN 0.575 nan 8.360 nan 0.000 0.458 29 C N 0.234 119.657 119.300 0.205 0.000 2.411 29 C HA 0.606 5.066 4.460 -0.000 0.000 0.330 29 C C 0.449 175.541 174.990 0.170 0.000 1.224 29 C CA -0.414 58.719 59.018 0.191 0.000 1.770 29 C CB 0.554 28.378 27.740 0.140 0.000 2.297 29 C HN 0.829 nan 8.230 nan 0.000 0.507 30 R N 2.115 122.710 120.500 0.159 0.000 2.472 30 R HA 0.145 4.485 4.340 -0.000 0.000 0.279 30 R C 1.158 177.488 176.300 0.049 0.000 0.953 30 R CA 0.200 56.328 56.100 0.047 0.000 1.088 30 R CB 0.480 30.714 30.300 -0.110 0.000 1.197 30 R HN 0.817 nan 8.270 nan 0.000 0.536 31 T N -0.603 114.002 114.554 0.085 0.000 3.004 31 T HA 0.028 4.378 4.350 -0.000 0.000 0.243 31 T C 1.267 176.005 174.700 0.064 0.000 1.020 31 T CA 0.507 62.646 62.100 0.064 0.000 1.145 31 T CB 0.060 68.969 68.868 0.069 0.000 0.876 31 T HN 0.394 nan 8.240 nan 0.000 0.449 32 C N 0.128 119.481 119.300 0.087 0.000 3.156 32 C HA 0.782 5.242 4.460 -0.000 0.000 0.376 32 C C 1.485 176.540 174.990 0.110 0.000 2.688 32 C CA -0.588 58.486 59.018 0.093 0.000 1.735 32 C CB 0.896 28.704 27.740 0.112 0.000 2.823 32 C HN 0.197 nan 8.230 nan 0.000 0.483 33 S N -1.165 114.606 115.700 0.119 0.000 2.554 33 S HA 0.191 4.661 4.470 -0.000 0.000 0.226 33 S C 0.025 174.731 174.600 0.175 0.000 0.980 33 S CA -0.312 57.959 58.200 0.119 0.000 0.939 33 S CB -0.640 62.604 63.200 0.074 0.000 0.832 33 S HN 0.679 nan 8.310 nan 0.000 0.486 34 Y N 2.150 122.487 120.300 0.061 0.000 2.757 34 Y HA 0.156 4.706 4.550 -0.000 0.000 0.344 34 Y C -0.456 175.492 175.900 0.079 0.000 1.263 34 Y CA 0.369 58.508 58.100 0.065 0.000 1.493 34 Y CB 0.403 38.907 38.460 0.073 0.000 1.342 34 Y HN -0.053 nan 8.280 nan 0.000 0.627 35 V N 5.152 125.479 119.914 0.688 0.000 2.789 35 V HA 0.223 4.343 4.120 -0.000 0.000 0.300 35 V C -1.327 175.018 176.094 0.418 0.000 1.184 35 V CA -0.880 61.694 62.300 0.457 0.000 0.930 35 V CB 1.859 33.801 31.823 0.199 0.000 1.041 35 V HN 0.790 nan 8.190 nan 0.000 0.430 36 E N 2.770 123.219 120.200 0.414 0.000 2.343 36 E HA 0.660 5.010 4.350 -0.000 0.000 0.270 36 E C -0.739 175.930 176.600 0.115 0.000 0.895 36 E CA -1.073 55.503 56.400 0.293 0.000 0.767 36 E CB 2.475 32.435 29.700 0.433 0.000 1.248 36 E HN 0.757 nan 8.360 nan 0.000 0.440 37 E N 1.534 121.757 120.200 0.038 0.000 2.383 37 E HA 0.381 4.731 4.350 -0.000 0.000 0.264 37 E C -0.280 176.245 176.600 -0.126 0.000 1.050 37 E CA -0.757 55.611 56.400 -0.053 0.000 0.896 37 E CB 0.751 30.427 29.700 -0.040 0.000 0.982 37 E HN 0.598 nan 8.360 nan 0.000 0.424 38 A N 2.542 125.196 122.820 -0.277 0.000 2.483 38 A HA 0.288 4.608 4.320 -0.000 0.000 0.238 38 A C 1.154 178.643 177.584 -0.158 0.000 1.070 38 A CA 0.249 52.045 52.037 -0.402 0.000 0.770 38 A CB 0.452 19.139 19.000 -0.522 0.000 1.008 38 A HN 0.840 nan 8.150 nan 0.000 0.497 39 G N 0.031 108.787 108.800 -0.075 0.000 2.411 39 G HA2 0.300 4.260 3.960 -0.000 0.000 0.213 39 G HA3 0.300 4.260 3.960 -0.000 0.000 0.213 39 G C 0.729 175.619 174.900 -0.017 0.000 1.166 39 G CA 1.163 46.249 45.100 -0.023 0.000 0.802 39 G HN 1.145 nan 8.290 nan 0.000 0.533 40 S N -0.587 115.114 115.700 0.001 0.000 2.588 40 S HA 0.561 5.031 4.470 -0.000 0.000 0.275 40 S C -2.175 172.437 174.600 0.019 0.000 1.130 40 S CA -1.027 57.184 58.200 0.017 0.000 0.855 40 S CB 2.233 65.461 63.200 0.048 0.000 1.116 40 S HN -0.039 nan 8.310 nan 0.000 0.472 41 P HA 0.155 nan 4.420 nan 0.000 0.245 41 P C 0.009 177.354 177.300 0.073 0.000 1.212 41 P CA 0.024 63.140 63.100 0.026 0.000 0.774 41 P CB -0.114 31.595 31.700 0.015 0.000 0.999 42 L N 1.096 122.379 121.223 0.101 0.000 2.295 42 L HA 0.114 4.454 4.340 -0.000 0.000 0.288 42 L C 1.069 178.071 176.870 0.220 0.000 1.079 42 L CA 0.047 54.964 54.840 0.129 0.000 0.830 42 L CB 0.762 42.882 42.059 0.102 0.000 1.200 42 L HN -0.312 nan 8.230 nan 0.000 0.438 43 V N 5.456 125.516 119.914 0.243 0.000 2.795 43 V HA 0.117 4.237 4.120 -0.000 0.000 0.243 43 V C -0.133 176.160 176.094 0.331 0.000 1.069 43 V CA 0.243 62.747 62.300 0.340 0.000 1.089 43 V CB -0.561 31.451 31.823 0.316 0.000 0.756 43 V HN 0.724 nan 8.190 nan 0.000 0.471 44 Y N 1.028 121.395 120.300 0.111 0.000 2.544 44 Y HA 0.747 5.297 4.550 -0.000 0.000 0.342 44 Y C -0.831 175.108 175.900 0.065 0.000 1.062 44 Y CA -2.326 55.813 58.100 0.066 0.000 1.023 44 Y CB 1.663 40.151 38.460 0.048 0.000 1.308 44 Y HN 0.141 nan 8.280 nan 0.000 0.457 45 R N 3.807 124.182 120.500 -0.208 0.000 2.564 45 R HA 0.323 4.663 4.340 -0.000 0.000 0.284 45 R C -0.746 175.328 176.300 -0.377 0.000 1.031 45 R CA -0.355 55.519 56.100 -0.376 0.000 0.904 45 R CB 0.907 31.169 30.300 -0.065 0.000 1.199 45 R HN 0.923 nan 8.270 nan 0.000 0.443 46 H N 2.822 121.621 119.070 -0.450 0.000 2.316 46 H HA 0.200 4.756 4.556 -0.000 0.000 0.314 46 H C -0.642 174.657 175.328 -0.048 0.000 1.057 46 H CA 1.596 57.551 56.048 -0.155 0.000 1.402 46 H CB 0.505 30.180 29.762 -0.145 0.000 1.443 46 H HN 0.794 nan 8.280 nan 0.000 0.559 47 E N 0.165 120.460 120.200 0.158 0.000 3.783 47 E HA -0.160 4.190 4.350 -0.000 0.000 0.154 47 E C 0.539 177.237 176.600 0.165 0.000 1.748 47 E CA 0.211 56.674 56.400 0.105 0.000 0.854 47 E CB -0.819 28.917 29.700 0.061 0.000 1.075 47 E HN 0.426 nan 8.360 nan 0.000 0.360 48 L N 3.140 124.425 121.223 0.103 0.000 2.034 48 L HA 0.086 4.426 4.340 -0.000 0.000 0.203 48 L C 1.555 178.454 176.870 0.048 0.000 1.074 48 L CA 0.879 55.761 54.840 0.069 0.000 0.748 48 L CB -0.048 41.989 42.059 -0.038 0.000 0.905 48 L HN 0.484 nan 8.230 nan 0.000 0.439 49 I N 0.790 121.376 120.570 0.027 0.000 2.213 49 I HA 0.045 4.215 4.170 -0.000 0.000 0.295 49 I C 0.198 176.334 176.117 0.032 0.000 1.172 49 I CA -0.343 60.972 61.300 0.025 0.000 1.443 49 I CB -0.153 37.857 38.000 0.017 0.000 1.491 49 I HN 0.159 nan 8.210 nan 0.000 0.652 50 T N 3.110 117.686 114.554 0.038 0.000 2.701 50 T HA 0.080 4.430 4.350 -0.000 0.000 0.303 50 T C 0.848 175.571 174.700 0.039 0.000 1.030 50 T CA 0.106 62.229 62.100 0.038 0.000 1.010 50 T CB 0.795 69.684 68.868 0.035 0.000 1.007 50 T HN 0.519 nan 8.240 nan 0.000 0.532 51 N N -0.999 117.727 118.700 0.043 0.000 1.952 51 N HA 0.165 4.905 4.740 -0.000 0.000 0.231 51 N C -0.079 175.465 175.510 0.057 0.000 1.378 51 N CA -0.198 52.887 53.050 0.058 0.000 0.828 51 N CB 0.308 38.836 38.487 0.069 0.000 1.097 51 N HN 0.675 nan 8.380 nan 0.000 0.476 52 I N -0.825 119.769 120.570 0.040 0.000 2.406 52 I HA 0.554 4.724 4.170 -0.000 0.000 0.293 52 I C 0.785 176.907 176.117 0.009 0.000 1.101 52 I CA 0.355 61.674 61.300 0.032 0.000 1.334 52 I CB -0.082 37.935 38.000 0.028 0.000 1.421 52 I HN 0.195 nan 8.210 nan 0.000 0.513 53 G N 3.997 112.798 108.800 0.002 0.000 2.672 53 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.197 53 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.197 53 G C 0.618 175.467 174.900 -0.085 0.000 0.995 53 G CA -0.052 45.022 45.100 -0.044 0.000 0.754 53 G HN 0.637 nan 8.290 nan 0.000 0.505 54 E N 0.074 120.257 120.200 -0.028 0.000 2.233 54 E HA -0.086 4.264 4.350 -0.000 0.000 0.199 54 E C 0.579 177.062 176.600 -0.195 0.000 1.004 54 E CA 1.495 57.854 56.400 -0.068 0.000 0.819 54 E CB -0.052 29.791 29.700 0.238 0.000 0.738 54 E HN 0.382 nan 8.360 nan 0.000 0.478 55 T N -0.199 114.326 114.554 -0.049 0.000 4.152 55 T HA 0.353 4.703 4.350 -0.000 0.000 0.237 55 T C -0.409 174.255 174.700 -0.061 0.000 0.971 55 T CA -0.120 61.942 62.100 -0.065 0.000 1.328 55 T CB 0.794 69.839 68.868 0.295 0.000 0.912 55 T HN 0.174 nan 8.240 nan 0.000 0.587 56 A N 0.692 123.431 122.820 -0.134 0.000 2.387 56 A HA 0.651 4.971 4.320 -0.000 0.000 0.251 56 A C 1.270 178.805 177.584 -0.081 0.000 1.113 56 A CA 0.398 52.384 52.037 -0.085 0.000 0.794 56 A CB -0.678 18.263 19.000 -0.099 0.000 1.069 56 A HN 1.281 nan 8.150 nan 0.000 0.506 57 G N -1.560 107.218 108.800 -0.038 0.000 2.580 57 G HA2 0.095 4.055 3.960 -0.000 0.000 0.289 57 G HA3 0.095 4.055 3.960 -0.000 0.000 0.289 57 G C -0.145 174.766 174.900 0.018 0.000 0.118 57 G CA 0.370 45.461 45.100 -0.014 0.000 1.158 57 G HN 1.635 nan 8.290 nan 0.000 0.544 58 V N 4.703 124.655 119.914 0.062 0.000 2.656 58 V HA 0.136 4.256 4.120 -0.000 0.000 0.312 58 V C 0.859 177.009 176.094 0.093 0.000 1.181 58 V CA -0.205 62.165 62.300 0.118 0.000 1.250 58 V CB 0.473 32.403 31.823 0.178 0.000 1.468 58 V HN 0.862 nan 8.190 nan 0.000 0.651 59 V N -0.008 119.946 119.914 0.066 0.000 3.230 59 V HA -0.078 4.042 4.120 -0.000 0.000 0.302 59 V C 1.524 177.655 176.094 0.062 0.000 1.158 59 V CA 0.201 62.533 62.300 0.053 0.000 1.279 59 V CB 0.298 32.145 31.823 0.039 0.000 0.983 59 V HN 0.674 nan 8.190 nan 0.000 0.506 60 Q N 0.525 120.357 119.800 0.053 0.000 2.387 60 Q HA 0.008 4.348 4.340 -0.000 0.000 0.211 60 Q C 0.887 176.916 176.000 0.048 0.000 0.952 60 Q CA 0.890 56.725 55.803 0.054 0.000 0.957 60 Q CB -0.372 28.394 28.738 0.047 0.000 1.002 60 Q HN 0.814 nan 8.270 nan 0.000 0.502 61 D N -0.948 119.480 120.400 0.046 0.000 2.433 61 D HA 0.054 4.694 4.640 -0.000 0.000 0.211 61 D C 0.902 177.228 176.300 0.043 0.000 1.114 61 D CA -0.079 53.944 54.000 0.038 0.000 0.837 61 D CB 0.418 41.236 40.800 0.030 0.000 0.984 61 D HN 0.345 nan 8.370 nan 0.000 0.505 62 I N 0.981 121.586 120.570 0.059 0.000 3.330 62 I HA -0.107 4.063 4.170 -0.000 0.000 0.298 62 I C 1.476 177.626 176.117 0.055 0.000 1.317 62 I CA 0.626 61.970 61.300 0.072 0.000 1.334 62 I CB 0.026 38.096 38.000 0.117 0.000 1.031 62 I HN -0.078 nan 8.210 nan 0.000 0.547 63 G N -0.721 108.106 108.800 0.045 0.000 2.781 63 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.208 63 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.208 63 G C 1.373 176.290 174.900 0.029 0.000 1.099 63 G CA 0.523 45.646 45.100 0.038 0.000 0.776 63 G HN 0.495 nan 8.290 nan 0.000 0.532 64 S N -0.055 115.661 115.700 0.027 0.000 2.593 64 S HA 0.081 4.551 4.470 -0.000 0.000 0.217 64 S C 0.419 175.027 174.600 0.013 0.000 0.966 64 S CA -0.093 58.119 58.200 0.020 0.000 0.914 64 S CB 0.223 63.435 63.200 0.020 0.000 0.776 64 S HN 0.116 nan 8.310 nan 0.000 0.523 65 D N 3.826 124.234 120.400 0.013 0.000 2.374 65 D HA 0.204 4.844 4.640 -0.000 0.000 0.240 65 D C -1.094 175.202 176.300 -0.006 0.000 1.229 65 D CA -2.072 51.931 54.000 0.004 0.000 0.895 65 D CB 1.489 42.294 40.800 0.008 0.000 1.046 65 D HN 0.128 nan 8.370 nan 0.000 0.498 66 P HA -0.214 nan 4.420 nan 0.000 0.217 66 P C 1.316 178.600 177.300 -0.026 0.000 1.148 66 P CA 1.317 64.410 63.100 -0.011 0.000 0.828 66 P CB -0.084 31.611 31.700 -0.008 0.000 0.783 67 T N -2.006 112.530 114.554 -0.030 0.000 2.778 67 T HA -0.128 4.222 4.350 -0.000 0.000 0.269 67 T C 1.102 175.756 174.700 -0.077 0.000 1.050 67 T CA 0.644 62.716 62.100 -0.046 0.000 1.137 67 T CB -1.180 67.664 68.868 -0.041 0.000 0.860 67 T HN -0.018 nan 8.240 nan 0.000 0.468 68 L N 3.121 124.295 121.223 -0.082 0.000 2.417 68 L HA 0.371 4.711 4.340 -0.000 0.000 0.268 68 L C -1.796 174.962 176.870 -0.186 0.000 1.158 68 L CA -2.136 52.614 54.840 -0.151 0.000 0.819 68 L CB 0.174 42.163 42.059 -0.117 0.000 1.112 68 L HN 0.135 nan 8.230 nan 0.000 0.458 69 P HA 0.194 nan 4.420 nan 0.000 0.277 69 P C -1.282 175.990 177.300 -0.048 0.000 1.240 69 P CA -0.581 62.330 63.100 -0.316 0.000 0.798 69 P CB 0.895 32.147 31.700 -0.746 0.000 0.979 70 R N 1.262 121.858 120.500 0.161 0.000 2.288 70 R HA 0.383 4.723 4.340 -0.000 0.000 0.326 70 R C 0.149 176.628 176.300 0.299 0.000 0.959 70 R CA -0.474 55.762 56.100 0.226 0.000 0.834 70 R CB 1.029 31.401 30.300 0.119 0.000 1.157 70 R HN 0.574 nan 8.270 nan 0.000 0.470 71 S N 0.241 116.122 115.700 0.302 0.000 2.565 71 S HA 0.198 4.668 4.470 -0.000 0.000 0.290 71 S C 0.510 175.188 174.600 0.131 0.000 1.150 71 S CA -0.817 57.460 58.200 0.128 0.000 1.058 71 S CB 1.796 64.930 63.200 -0.111 0.000 1.032 71 S HN 0.591 nan 8.310 nan 0.000 0.510 72 D N 1.089 121.542 120.400 0.089 0.000 2.395 72 D HA 0.048 4.688 4.640 -0.000 0.000 0.226 72 D C 0.235 176.574 176.300 0.065 0.000 1.146 72 D CA -0.432 53.614 54.000 0.078 0.000 0.830 72 D CB 0.001 40.835 40.800 0.057 0.000 0.958 72 D HN 0.420 nan 8.370 nan 0.000 0.501 73 R N 0.794 121.337 120.500 0.072 0.000 2.707 73 R HA 0.243 4.582 4.340 -0.000 0.000 0.270 73 R C 0.484 176.827 176.300 0.070 0.000 1.083 73 R CA -0.191 55.927 56.100 0.030 0.000 1.182 73 R CB 0.592 30.845 30.300 -0.078 0.000 1.084 73 R HN 0.349 nan 8.270 nan 0.000 0.528 74 E N 0.428 120.651 120.200 0.039 0.000 2.191 74 E HA 0.291 4.641 4.350 -0.000 0.000 0.274 74 E C -0.252 176.298 176.600 -0.082 0.000 0.948 74 E CA -1.082 55.338 56.400 0.034 0.000 0.802 74 E CB 1.053 30.782 29.700 0.049 0.000 1.137 74 E HN 0.652 nan 8.360 nan 0.000 0.397 75 C N 1.370 120.546 119.300 -0.207 0.000 2.705 75 C HA 0.274 4.734 4.460 -0.000 0.000 0.365 75 C C -1.222 173.407 174.990 -0.602 0.000 1.353 75 C CA -1.098 57.461 59.018 -0.766 0.000 2.339 75 C CB 0.123 27.562 27.740 -0.502 0.000 2.576 75 C HN 0.715 nan 8.230 nan 0.000 0.716 76 P HA -0.036 nan 4.420 nan 0.000 0.220 76 P C 0.966 178.011 177.300 -0.426 0.000 1.148 76 P CA 1.647 64.506 63.100 -0.402 0.000 0.803 76 P CB 0.101 31.623 31.700 -0.298 0.000 0.782 77 K N -0.732 119.345 120.400 -0.539 0.000 3.623 77 K HA 0.061 4.381 4.320 -0.000 0.000 0.187 77 K C 1.986 178.128 176.600 -0.763 0.000 1.136 77 K CA 0.893 56.834 56.287 -0.576 0.000 1.555 77 K CB -1.115 31.091 32.500 -0.490 0.000 2.144 77 K HN 0.082 nan 8.250 nan 0.000 0.483 78 C N 1.514 120.544 119.300 -0.449 0.000 2.402 78 C HA -0.024 4.436 4.460 -0.000 0.000 0.301 78 C C 0.372 175.228 174.990 -0.224 0.000 1.455 78 C CA 0.075 58.914 59.018 -0.300 0.000 1.787 78 C CB -1.946 25.712 27.740 -0.136 0.000 1.726 78 C HN 0.588 nan 8.230 nan 0.000 0.565 79 H N -0.484 118.524 119.070 -0.103 0.000 2.921 79 H HA -0.153 4.403 4.556 -0.000 0.000 0.281 79 H C 0.396 175.697 175.328 -0.045 0.000 1.165 79 H CA 1.181 57.177 56.048 -0.086 0.000 1.151 79 H CB -2.190 27.529 29.762 -0.071 0.000 1.311 79 H HN 0.688 nan 8.280 nan 0.000 0.361 80 S N 1.543 117.265 115.700 0.037 0.000 2.516 80 S HA 0.133 4.603 4.470 -0.000 0.000 0.282 80 S C 1.484 176.130 174.600 0.076 0.000 1.286 80 S CA -0.591 57.642 58.200 0.056 0.000 1.066 80 S CB 1.045 64.276 63.200 0.053 0.000 0.884 80 S HN 0.235 nan 8.310 nan 0.000 0.491 81 R N 1.787 122.331 120.500 0.073 0.000 2.335 81 R HA 0.163 4.503 4.340 -0.000 0.000 0.223 81 R C -0.133 176.225 176.300 0.097 0.000 0.940 81 R CA 0.117 56.264 56.100 0.078 0.000 1.086 81 R CB -0.396 29.938 30.300 0.056 0.000 1.073 81 R HN 0.646 nan 8.270 nan 0.000 0.504 82 E N 1.966 122.228 120.200 0.104 0.000 2.081 82 E HA 0.224 4.574 4.350 -0.000 0.000 0.276 82 E C -0.532 176.158 176.600 0.150 0.000 0.950 82 E CA -0.220 56.246 56.400 0.110 0.000 0.776 82 E CB 0.802 30.553 29.700 0.085 0.000 1.094 82 E HN 0.125 nan 8.360 nan 0.000 0.402 83 N N 1.651 120.456 118.700 0.175 0.000 2.357 83 N HA 0.333 5.073 4.740 -0.000 0.000 0.284 83 N C -1.468 174.160 175.510 0.197 0.000 1.236 83 N CA -0.567 52.614 53.050 0.219 0.000 0.774 83 N CB 2.540 41.227 38.487 0.334 0.000 1.534 83 N HN 0.180 nan 8.380 nan 0.000 0.478 84 V N 2.556 122.553 119.914 0.139 0.000 2.454 84 V HA 0.435 4.555 4.120 -0.000 0.000 0.267 84 V C -1.032 174.975 176.094 -0.145 0.000 0.993 84 V CA -0.664 61.656 62.300 0.032 0.000 0.836 84 V CB -0.656 31.158 31.823 -0.016 0.000 1.055 84 V HN 0.617 nan 8.190 nan 0.000 0.452 85 F N 5.617 125.298 119.950 -0.449 0.000 2.375 85 F HA 0.984 5.511 4.527 -0.000 0.000 0.317 85 F C -0.318 175.187 175.800 -0.492 0.000 1.124 85 F CA -0.596 56.968 58.000 -0.727 0.000 1.050 85 F CB 0.811 39.225 39.000 -0.976 0.000 1.314 85 F HN 0.448 nan 8.300 nan 0.000 0.511 86 F N -2.175 117.694 119.950 -0.135 0.000 3.461 86 F HA 0.576 5.103 4.527 -0.000 0.000 0.328 86 F C -1.503 174.198 175.800 -0.166 0.000 1.160 86 F CA -1.890 55.986 58.000 -0.206 0.000 0.879 86 F CB 0.465 39.352 39.000 -0.189 0.000 1.559 86 F HN 0.530 nan 8.300 nan 0.000 0.510 87 Q N -0.328 119.548 119.800 0.126 0.000 2.445 87 Q HA 0.475 4.815 4.340 -0.000 0.000 0.281 87 Q C -0.821 174.937 176.000 -0.402 0.000 1.101 87 Q CA -1.397 54.344 55.803 -0.103 0.000 0.833 87 Q CB 2.241 30.928 28.738 -0.086 0.000 1.416 87 Q HN 0.725 nan 8.270 nan 0.000 0.451 88 S N 1.438 116.858 115.700 -0.466 0.000 2.887 88 S HA -0.083 4.387 4.470 -0.000 0.000 0.337 88 S C 0.660 175.036 174.600 -0.374 0.000 1.209 88 S CA 0.073 57.959 58.200 -0.523 0.000 1.186 88 S CB 0.119 63.163 63.200 -0.260 0.000 0.925 88 S HN 0.370 nan 8.310 nan 0.000 0.522 89 Q N 3.057 122.590 119.800 -0.445 0.000 2.408 89 Q HA -0.031 4.309 4.340 -0.000 0.000 0.214 89 Q C 0.417 176.290 176.000 -0.211 0.000 0.957 89 Q CA 0.353 55.952 55.803 -0.340 0.000 0.965 89 Q CB -0.222 28.274 28.738 -0.403 0.000 0.991 89 Q HN 0.761 nan 8.270 nan 0.000 0.505 90 Q N 1.441 121.136 119.800 -0.176 0.000 2.456 90 Q HA 0.101 4.441 4.340 -0.000 0.000 0.234 90 Q C -0.393 175.554 176.000 -0.089 0.000 1.061 90 Q CA -0.520 55.219 55.803 -0.105 0.000 0.896 90 Q CB 0.564 29.258 28.738 -0.073 0.000 1.233 90 Q HN -0.085 nan 8.270 nan 0.000 0.506 91 R N 3.451 123.904 120.500 -0.079 0.000 4.559 91 R HA 0.107 4.447 4.340 -0.000 0.000 0.177 91 R C -0.267 176.008 176.300 -0.043 0.000 1.875 91 R CA 0.210 56.271 56.100 -0.064 0.000 1.509 91 R CB -0.955 29.308 30.300 -0.061 0.000 1.395 91 R HN 0.510 nan 8.270 nan 0.000 0.830 92 R N 1.007 121.485 120.500 -0.037 0.000 2.778 92 R HA 0.194 4.534 4.340 -0.000 0.000 0.277 92 R C 0.837 177.127 176.300 -0.018 0.000 0.977 92 R CA -0.765 55.322 56.100 -0.022 0.000 0.950 92 R CB 1.101 31.393 30.300 -0.013 0.000 1.165 92 R HN -0.020 nan 8.270 nan 0.000 0.474 93 K N 2.148 122.541 120.400 -0.011 0.000 2.009 93 K HA -0.194 4.126 4.320 -0.000 0.000 0.210 93 K C 1.085 177.683 176.600 -0.004 0.000 1.049 93 K CA 2.102 58.384 56.287 -0.008 0.000 0.929 93 K CB -0.543 31.954 32.500 -0.005 0.000 0.714 93 K HN 0.756 nan 8.250 nan 0.000 0.440 94 D N 1.284 121.684 120.400 0.000 0.000 2.219 94 D HA -0.083 4.557 4.640 -0.000 0.000 0.205 94 D C 0.070 176.375 176.300 0.008 0.000 0.970 94 D CA 0.390 54.393 54.000 0.005 0.000 0.851 94 D CB -0.843 39.962 40.800 0.008 0.000 0.943 94 D HN 0.053 nan 8.370 nan 0.000 0.488 95 T N 1.198 115.754 114.554 0.003 0.000 2.785 95 T HA 0.023 4.373 4.350 -0.000 0.000 0.339 95 T C 0.644 175.353 174.700 0.015 0.000 1.047 95 T CA 0.739 62.842 62.100 0.005 0.000 1.135 95 T CB 0.576 69.434 68.868 -0.017 0.000 1.085 95 T HN 0.405 nan 8.240 nan 0.000 0.510 96 S N 1.162 116.881 115.700 0.032 0.000 2.638 96 S HA 0.537 5.007 4.470 -0.000 0.000 0.298 96 S C 0.290 174.921 174.600 0.052 0.000 1.111 96 S CA -1.143 57.085 58.200 0.047 0.000 1.027 96 S CB 1.186 64.427 63.200 0.068 0.000 1.064 96 S HN 0.615 nan 8.310 nan 0.000 0.525 97 M N 2.407 122.041 119.600 0.057 0.000 3.092 97 M HA 0.246 4.726 4.480 -0.000 0.000 0.228 97 M C -0.207 176.154 176.300 0.103 0.000 1.301 97 M CA -0.202 55.136 55.300 0.062 0.000 1.216 97 M CB 0.116 32.745 32.600 0.048 0.000 1.356 97 M HN 0.558 nan 8.290 nan 0.000 0.463 98 V N 1.249 121.257 119.914 0.156 0.000 2.644 98 V HA 0.417 4.537 4.120 -0.000 0.000 0.295 98 V C -0.122 176.170 176.094 0.330 0.000 1.053 98 V CA -0.639 61.799 62.300 0.230 0.000 0.987 98 V CB 1.381 33.366 31.823 0.271 0.000 1.006 98 V HN 0.394 nan 8.190 nan 0.000 0.472 99 L N 5.572 126.976 121.223 0.302 0.000 2.379 99 L HA 0.516 4.856 4.340 -0.000 0.000 0.269 99 L C -1.141 176.051 176.870 0.537 0.000 1.084 99 L CA -0.352 54.657 54.840 0.280 0.000 0.802 99 L CB 1.165 43.183 42.059 -0.070 0.000 1.175 99 L HN 0.512 nan 8.230 nan 0.000 0.448 100 F N 1.483 121.399 119.950 -0.057 0.000 2.496 100 F HA 0.455 4.982 4.527 -0.000 0.000 0.341 100 F C -0.184 175.397 175.800 -0.365 0.000 1.134 100 F CA -0.982 57.008 58.000 -0.016 0.000 0.968 100 F CB 1.001 40.170 39.000 0.282 0.000 1.205 100 F HN 0.067 nan 8.300 nan 0.000 0.436 101 F N 1.791 121.457 119.950 -0.474 0.000 2.380 101 F HA 0.773 5.300 4.527 -0.000 0.000 0.319 101 F C 0.088 175.675 175.800 -0.356 0.000 1.113 101 F CA -1.456 56.214 58.000 -0.550 0.000 1.056 101 F CB 0.884 39.317 39.000 -0.946 0.000 1.289 101 F HN -0.019 nan 8.300 nan 0.000 0.515 102 V N 0.740 120.684 119.914 0.049 0.000 2.655 102 V HA 0.157 4.277 4.120 -0.000 0.000 0.301 102 V C -0.846 175.370 176.094 0.202 0.000 1.082 102 V CA -1.129 61.242 62.300 0.119 0.000 0.899 102 V CB 1.730 33.563 31.823 0.018 0.000 1.014 102 V HN 0.971 nan 8.190 nan 0.000 0.429 103 C N 5.716 125.176 119.300 0.267 0.000 2.648 103 C HA 0.277 4.737 4.460 -0.000 0.000 0.415 103 C C 1.979 177.051 174.990 0.137 0.000 1.366 103 C CA -0.172 58.974 59.018 0.213 0.000 1.756 103 C CB -0.728 27.124 27.740 0.186 0.000 2.549 103 C HN 0.896 nan 8.230 nan 0.000 0.597 104 L N 4.122 125.413 121.223 0.113 0.000 2.217 104 L HA 0.038 4.378 4.340 -0.000 0.000 0.211 104 L C 1.387 178.298 176.870 0.068 0.000 1.107 104 L CA 0.945 55.835 54.840 0.083 0.000 0.783 104 L CB -0.564 41.539 42.059 0.074 0.000 0.919 104 L HN 0.641 nan 8.230 nan 0.000 0.442 105 S N -0.195 115.544 115.700 0.066 0.000 2.921 105 S HA 0.315 4.785 4.470 -0.000 0.000 0.244 105 S C 0.490 175.113 174.600 0.039 0.000 1.291 105 S CA -0.074 58.153 58.200 0.045 0.000 1.010 105 S CB 0.376 63.596 63.200 0.034 0.000 1.255 105 S HN 0.601 nan 8.310 nan 0.000 0.492 106 C N -0.517 118.811 119.300 0.047 0.000 6.197 106 C HA -0.144 4.316 4.460 -0.000 0.000 0.227 106 C C 0.474 175.511 174.990 0.079 0.000 1.349 106 C CA 0.119 59.164 59.018 0.045 0.000 1.179 106 C CB -1.631 26.120 27.740 0.018 0.000 2.443 106 C HN 0.903 nan 8.230 nan 0.000 0.663 107 S N 0.313 116.079 115.700 0.109 0.000 3.807 107 S HA -0.134 4.336 4.470 -0.000 0.000 0.304 107 S C -0.401 174.305 174.600 0.176 0.000 1.152 107 S CA 1.168 59.445 58.200 0.129 0.000 0.852 107 S CB -2.113 61.147 63.200 0.100 0.000 0.924 107 S HN 1.736 nan 8.310 nan 0.000 0.545 108 H N 1.307 120.436 119.070 0.097 0.000 2.594 108 H HA 0.592 5.148 4.556 -0.000 0.000 0.304 108 H C 0.076 175.557 175.328 0.255 0.000 1.068 108 H CA -0.452 55.662 56.048 0.111 0.000 1.308 108 H CB 0.270 30.039 29.762 0.012 0.000 1.409 108 H HN 0.434 nan 8.280 nan 0.000 0.460 109 I N 8.566 129.025 120.570 -0.184 0.000 2.291 109 I HA 0.154 4.324 4.170 -0.000 0.000 0.292 109 I C -0.385 175.665 176.117 -0.111 0.000 1.064 109 I CA -0.343 60.934 61.300 -0.038 0.000 1.269 109 I CB -0.417 37.623 38.000 0.066 0.000 1.418 109 I HN 0.444 nan 8.210 nan 0.000 0.485 110 F N 2.999 122.798 119.950 -0.252 0.000 2.594 110 F HA 0.803 5.330 4.527 -0.000 0.000 0.335 110 F C 0.171 175.902 175.800 -0.115 0.000 1.058 110 F CA -0.788 57.078 58.000 -0.223 0.000 0.981 110 F CB 0.954 39.843 39.000 -0.186 0.000 1.289 110 F HN 0.120 nan 8.300 nan 0.000 0.490 111 T N -0.409 114.073 114.554 -0.119 0.000 2.893 111 T HA 0.348 4.698 4.350 -0.000 0.000 0.279 111 T C 0.462 175.137 174.700 -0.042 0.000 0.991 111 T CA -0.122 61.879 62.100 -0.165 0.000 0.950 111 T CB 1.320 70.040 68.868 -0.246 0.000 1.223 111 T HN 0.765 nan 8.240 nan 0.000 0.585 112 S N -1.129 114.610 115.700 0.065 0.000 2.730 112 S HA 0.185 4.655 4.470 -0.000 0.000 0.244 112 S C 0.042 174.677 174.600 0.057 0.000 1.022 112 S CA -0.526 57.722 58.200 0.080 0.000 1.014 112 S CB -0.109 63.219 63.200 0.213 0.000 0.963 112 S HN 0.608 nan 8.310 nan 0.000 0.540 113 D N 1.823 122.242 120.400 0.032 0.000 2.390 113 D HA 0.109 4.749 4.640 -0.000 0.000 0.236 113 D C 0.070 176.384 176.300 0.023 0.000 1.189 113 D CA 0.821 54.838 54.000 0.028 0.000 0.887 113 D CB 0.659 41.459 40.800 0.000 0.000 1.198 113 D HN 0.430 nan 8.370 nan 0.000 0.444 114 Q N 0.694 120.509 119.800 0.025 0.000 2.040 114 Q HA 0.184 4.524 4.340 -0.000 0.000 0.240 114 Q C -0.712 175.299 176.000 0.019 0.000 0.844 114 Q CA -0.183 55.632 55.803 0.020 0.000 1.003 114 Q CB 0.661 29.411 28.738 0.021 0.000 1.281 114 Q HN 0.267 nan 8.270 nan 0.000 0.402 115 K N 0.000 120.412 120.400 0.020 0.000 2.780 115 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 115 K CA 0.000 56.298 56.287 0.019 0.000 0.838 115 K CB 0.000 32.514 32.500 0.023 0.000 1.064 115 K HN 0.000 nan 8.250 nan 0.000 0.543