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 1t6u_1_H DATA FIRST_RESID 1 DATA SEQUENCE HCDLPCGVYD PAQARIEAES VKAVQEKMAG NDDPHFQTRA TVIKEQRAEL DATA SEQUENCE AKHHVSVLWS DYFKPPHFEK YPELHQLVND TLKAMSAAKG SKDPATGQKA DATA SEQUENCE LDYIAQIDKI FWETKK 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 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.336 175.328 0.013 0.000 0.993 1 H CA 0.000 55.926 56.048 -0.203 0.000 1.023 1 H CB 0.000 29.663 29.762 -0.166 0.000 1.292 2 C N -0.021 119.314 119.300 0.059 0.000 2.906 2 C HA 0.466 4.926 4.460 0.000 0.000 0.274 2 C C 0.786 175.795 174.990 0.032 0.000 1.257 2 C CA 0.378 59.350 59.018 -0.077 0.000 1.695 2 C CB -0.089 27.609 27.740 -0.070 0.000 1.958 2 C HN 0.521 nan 8.230 nan 0.000 0.619 3 D N -0.710 119.742 120.400 0.087 0.000 3.099 3 D HA -0.159 4.482 4.640 0.000 0.000 0.213 3 D C 0.596 176.938 176.300 0.071 0.000 1.121 3 D CA 0.911 54.967 54.000 0.094 0.000 0.951 3 D CB -1.365 39.483 40.800 0.080 0.000 1.102 3 D HN 0.516 nan 8.370 nan 0.000 0.423 4 L N 0.762 122.022 121.223 0.063 0.000 2.027 4 L HA 0.153 4.494 4.340 0.000 0.000 0.206 4 L C -1.127 175.773 176.870 0.051 0.000 1.074 4 L CA 1.487 56.356 54.840 0.048 0.000 0.745 4 L CB -1.181 40.902 42.059 0.040 0.000 0.898 4 L HN 0.127 nan 8.230 nan 0.000 0.433 5 P HA 0.132 nan 4.420 nan 0.000 0.282 5 P C 0.458 177.789 177.300 0.052 0.000 1.249 5 P CA -0.113 63.037 63.100 0.083 0.000 0.806 5 P CB 1.231 33.006 31.700 0.124 0.000 0.984 6 C N -1.004 118.307 119.300 0.019 0.000 2.634 6 C HA 0.484 4.944 4.460 0.000 0.000 0.268 6 C C 1.623 176.584 174.990 -0.049 0.000 1.322 6 C CA 0.451 59.460 59.018 -0.016 0.000 1.737 6 C CB -1.261 26.469 27.740 -0.017 0.000 1.976 6 C HN 0.803 nan 8.230 nan 0.000 0.547 7 G N 0.776 109.545 108.800 -0.051 0.000 2.162 7 G HA2 -0.193 3.768 3.960 0.000 0.000 0.260 7 G HA3 -0.193 3.768 3.960 0.000 0.000 0.260 7 G C -0.107 174.744 174.900 -0.082 0.000 0.976 7 G CA 0.371 45.491 45.100 0.033 0.000 0.655 7 G HN 0.905 nan 8.290 nan 0.000 0.533 8 V N 0.731 120.417 119.914 -0.381 0.000 2.347 8 V HA 0.730 4.850 4.120 0.000 0.000 0.280 8 V C -0.305 175.343 176.094 -0.742 0.000 1.021 8 V CA -0.612 61.439 62.300 -0.414 0.000 0.847 8 V CB 0.781 32.350 31.823 -0.423 0.000 0.990 8 V HN 0.281 nan 8.190 nan 0.000 0.444 9 Y N 2.233 122.441 120.300 -0.153 0.000 2.534 9 Y HA 0.703 5.253 4.550 0.000 0.000 0.345 9 Y C -0.422 175.246 175.900 -0.387 0.000 1.031 9 Y CA -1.017 56.937 58.100 -0.244 0.000 1.022 9 Y CB 2.368 40.678 38.460 -0.251 0.000 1.292 9 Y HN 0.533 nan 8.280 nan 0.000 0.459 10 D N 2.125 122.297 120.400 -0.380 0.000 2.804 10 D HA 0.261 4.902 4.640 0.000 0.000 0.209 10 D C -2.497 173.481 176.300 -0.537 0.000 1.314 10 D CA -1.921 51.760 54.000 -0.533 0.000 0.894 10 D CB 2.720 43.426 40.800 -0.157 0.000 1.615 10 D HN 0.126 nan 8.370 nan 0.000 0.571 11 P HA -0.087 nan 4.420 nan 0.000 0.222 11 P C 1.089 178.278 177.300 -0.184 0.000 1.142 11 P CA 1.126 63.981 63.100 -0.408 0.000 0.788 11 P CB 0.271 31.737 31.700 -0.390 0.000 0.767 12 A N -0.273 122.471 122.820 -0.126 0.000 2.024 12 A HA -0.288 4.032 4.320 0.000 0.000 0.220 12 A C 2.193 179.714 177.584 -0.106 0.000 1.164 12 A CA 1.566 53.566 52.037 -0.061 0.000 0.643 12 A CB -1.025 17.963 19.000 -0.018 0.000 0.806 12 A HN 0.263 nan 8.150 nan 0.000 0.451 13 Q N -0.645 119.028 119.800 -0.212 0.000 2.020 13 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 13 Q C 2.518 178.380 176.000 -0.230 0.000 0.982 13 Q CA 1.446 57.027 55.803 -0.371 0.000 0.838 13 Q CB -0.426 27.836 28.738 -0.794 0.000 0.899 13 Q HN 0.678 nan 8.270 nan 0.000 0.423 14 A N 1.524 124.277 122.820 -0.112 0.000 1.883 14 A HA -0.240 4.080 4.320 0.000 0.000 0.217 14 A C 2.094 179.717 177.584 0.065 0.000 1.186 14 A CA 1.686 53.783 52.037 0.101 0.000 0.624 14 A CB -0.589 18.461 19.000 0.083 0.000 0.822 14 A HN 0.258 nan 8.150 nan 0.000 0.444 15 R N -0.551 119.959 120.500 0.016 0.000 2.073 15 R HA -0.091 4.249 4.340 0.000 0.000 0.234 15 R C 2.096 178.415 176.300 0.031 0.000 1.134 15 R CA 1.775 57.891 56.100 0.027 0.000 0.952 15 R CB -0.405 29.905 30.300 0.017 0.000 0.850 15 R HN 0.554 nan 8.270 nan 0.000 0.433 16 I N 0.943 121.525 120.570 0.020 0.000 2.286 16 I HA -0.231 3.939 4.170 0.000 0.000 0.248 16 I C 1.588 177.733 176.117 0.046 0.000 1.115 16 I CA 1.461 62.777 61.300 0.027 0.000 1.392 16 I CB 0.006 38.015 38.000 0.016 0.000 1.065 16 I HN 0.250 nan 8.210 nan 0.000 0.418 17 E N 1.003 121.247 120.200 0.074 0.000 2.072 17 E HA -0.180 4.170 4.350 0.000 0.000 0.191 17 E C 2.255 178.893 176.600 0.062 0.000 0.985 17 E CA 1.345 57.796 56.400 0.085 0.000 0.801 17 E CB -0.463 29.323 29.700 0.144 0.000 0.750 17 E HN 0.621 nan 8.360 nan 0.000 0.452 18 A N 1.732 124.591 122.820 0.064 0.000 1.972 18 A HA -0.180 4.140 4.320 0.000 0.000 0.219 18 A C 2.012 179.620 177.584 0.040 0.000 1.169 18 A CA 1.217 53.284 52.037 0.051 0.000 0.635 18 A CB -0.271 18.763 19.000 0.057 0.000 0.810 18 A HN 0.094 nan 8.150 nan 0.000 0.446 19 E N 0.476 120.698 120.200 0.037 0.000 2.110 19 E HA -0.158 4.192 4.350 0.000 0.000 0.193 19 E C 2.454 179.070 176.600 0.028 0.000 0.988 19 E CA 1.543 57.960 56.400 0.030 0.000 0.804 19 E CB -0.431 29.285 29.700 0.026 0.000 0.745 19 E HN 0.795 nan 8.360 nan 0.000 0.458 20 S N 0.575 116.293 115.700 0.030 0.000 2.383 20 S HA -0.089 4.382 4.470 0.000 0.000 0.227 20 S C 2.297 176.909 174.600 0.020 0.000 1.026 20 S CA 1.008 59.223 58.200 0.025 0.000 0.981 20 S CB -0.569 62.647 63.200 0.025 0.000 0.818 20 S HN 0.025 nan 8.310 nan 0.000 0.472 21 V N 2.643 122.570 119.914 0.021 0.000 2.255 21 V HA -0.192 3.928 4.120 0.000 0.000 0.247 21 V C 2.811 178.915 176.094 0.016 0.000 1.051 21 V CA 2.303 64.612 62.300 0.015 0.000 1.018 21 V CB -0.773 31.062 31.823 0.019 0.000 0.641 21 V HN 0.592 nan 8.190 nan 0.000 0.445 22 K N 0.084 120.497 120.400 0.022 0.000 2.097 22 K HA -0.169 4.151 4.320 0.000 0.000 0.206 22 K C 2.184 178.799 176.600 0.024 0.000 1.049 22 K CA 1.501 57.801 56.287 0.022 0.000 0.933 22 K CB -0.310 32.203 32.500 0.023 0.000 0.717 22 K HN 0.424 nan 8.250 nan 0.000 0.442 23 A N 0.728 123.564 122.820 0.026 0.000 1.902 23 A HA -0.118 4.203 4.320 0.000 0.000 0.217 23 A C 2.227 179.836 177.584 0.040 0.000 1.181 23 A CA 1.670 53.726 52.037 0.033 0.000 0.623 23 A CB -0.644 18.376 19.000 0.032 0.000 0.818 23 A HN 0.177 nan 8.150 nan 0.000 0.443 24 V N -0.076 119.855 119.914 0.028 0.000 2.295 24 V HA -0.339 3.781 4.120 0.000 0.000 0.246 24 V C 2.651 178.760 176.094 0.026 0.000 1.049 24 V CA 2.309 64.620 62.300 0.019 0.000 1.024 24 V CB -0.989 30.823 31.823 -0.019 0.000 0.648 24 V HN 0.651 nan 8.190 nan 0.000 0.447 25 Q N -0.256 119.556 119.800 0.020 0.000 2.061 25 Q HA -0.273 4.067 4.340 0.000 0.000 0.204 25 Q C 2.300 178.326 176.000 0.042 0.000 0.984 25 Q CA 2.091 57.909 55.803 0.024 0.000 0.846 25 Q CB -0.245 28.504 28.738 0.018 0.000 0.902 25 Q HN 0.705 nan 8.270 nan 0.000 0.421 26 E N 0.683 120.909 120.200 0.043 0.000 2.058 26 E HA -0.185 4.165 4.350 0.000 0.000 0.194 26 E C 1.917 178.561 176.600 0.074 0.000 0.997 26 E CA 0.963 57.392 56.400 0.049 0.000 0.801 26 E CB 0.006 29.729 29.700 0.040 0.000 0.746 26 E HN 0.226 nan 8.360 nan 0.000 0.450 27 K N 0.174 120.637 120.400 0.106 0.000 2.211 27 K HA -0.069 4.251 4.320 0.000 0.000 0.203 27 K C 2.029 178.788 176.600 0.265 0.000 1.050 27 K CA 0.896 57.291 56.287 0.179 0.000 0.945 27 K CB -0.104 32.558 32.500 0.270 0.000 0.732 27 K HN 0.237 nan 8.250 nan 0.000 0.451 28 M N 0.207 119.929 119.600 0.203 0.000 2.374 28 M HA -0.088 4.393 4.480 0.000 0.000 0.264 28 M C 2.154 178.540 176.300 0.145 0.000 1.067 28 M CA 1.039 56.462 55.300 0.205 0.000 1.103 28 M CB -0.240 32.411 32.600 0.085 0.000 1.402 28 M HN 0.105 nan 8.290 nan 0.000 0.444 29 A N 0.060 122.937 122.820 0.096 0.000 2.119 29 A HA 0.106 4.426 4.320 0.000 0.000 0.217 29 A C 2.138 179.749 177.584 0.044 0.000 1.153 29 A CA 1.409 53.482 52.037 0.059 0.000 0.692 29 A CB -0.788 18.236 19.000 0.041 0.000 0.799 29 A HN 0.538 nan 8.150 nan 0.000 0.458 30 G N -1.312 107.513 108.800 0.043 0.000 3.126 30 G HA2 0.228 4.188 3.960 0.000 0.000 0.224 30 G HA3 0.228 4.188 3.960 0.000 0.000 0.224 30 G C 0.104 174.966 174.900 -0.063 0.000 1.142 30 G CA 0.241 45.334 45.100 -0.011 0.000 0.759 30 G HN 0.383 nan 8.290 nan 0.000 0.550 31 N N 0.873 119.551 118.700 -0.037 0.000 2.629 31 N HA 0.089 4.829 4.740 0.000 0.000 0.277 31 N C -0.504 175.038 175.510 0.054 0.000 1.188 31 N CA -0.488 52.498 53.050 -0.105 0.000 0.835 31 N CB 1.539 39.737 38.487 -0.482 0.000 1.420 31 N HN 0.036 nan 8.380 nan 0.000 0.542 32 D N 0.747 121.175 120.400 0.046 0.000 2.336 32 D HA 0.007 4.647 4.640 0.000 0.000 0.229 32 D C -0.012 176.346 176.300 0.097 0.000 1.061 32 D CA -0.149 53.899 54.000 0.080 0.000 0.875 32 D CB -0.202 40.627 40.800 0.048 0.000 0.904 32 D HN 0.490 nan 8.370 nan 0.000 0.525 33 D N 0.809 121.273 120.400 0.106 0.000 2.520 33 D HA -0.010 4.630 4.640 0.000 0.000 0.243 33 D C -1.431 174.971 176.300 0.170 0.000 1.160 33 D CA -1.167 52.910 54.000 0.128 0.000 0.877 33 D CB 1.275 42.156 40.800 0.134 0.000 1.150 33 D HN -0.096 nan 8.370 nan 0.000 0.494 34 P HA -0.179 nan 4.420 nan 0.000 0.215 34 P C 0.854 178.237 177.300 0.138 0.000 1.153 34 P CA 1.190 64.358 63.100 0.112 0.000 0.853 34 P CB 0.034 31.787 31.700 0.088 0.000 0.788 35 H N -1.519 117.595 119.070 0.073 0.000 2.352 35 H HA -0.172 4.384 4.556 0.000 0.000 0.299 35 H C 1.803 177.180 175.328 0.081 0.000 1.097 35 H CA 1.672 57.758 56.048 0.065 0.000 1.311 35 H CB -1.043 28.760 29.762 0.068 0.000 1.377 35 H HN 0.037 nan 8.280 nan 0.000 0.504 36 F N 0.713 120.668 119.950 0.008 0.000 2.102 36 F HA -0.221 4.307 4.527 0.000 0.000 0.298 36 F C 2.354 178.119 175.800 -0.059 0.000 1.105 36 F CA 1.478 59.450 58.000 -0.047 0.000 1.239 36 F CB -0.128 38.878 39.000 0.009 0.000 0.991 36 F HN 0.181 nan 8.300 nan 0.000 0.474 37 Q N -0.076 119.717 119.800 -0.013 0.000 2.096 37 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 37 Q C 2.226 178.120 176.000 -0.176 0.000 0.982 37 Q CA 2.254 58.004 55.803 -0.088 0.000 0.850 37 Q CB -1.020 27.736 28.738 0.030 0.000 0.901 37 Q HN 0.415 nan 8.270 nan 0.000 0.422 38 T N 0.914 115.381 114.554 -0.144 0.000 2.777 38 T HA -0.080 4.271 4.350 0.000 0.000 0.266 38 T C 1.899 176.465 174.700 -0.223 0.000 1.040 38 T CA 0.978 62.989 62.100 -0.149 0.000 1.141 38 T CB -0.074 68.736 68.868 -0.097 0.000 0.868 38 T HN 0.279 nan 8.240 nan 0.000 0.444 39 R N 1.104 121.406 120.500 -0.331 0.000 2.081 39 R HA 0.025 4.366 4.340 0.000 0.000 0.235 39 R C 2.809 178.908 176.300 -0.335 0.000 1.131 39 R CA 1.291 57.192 56.100 -0.331 0.000 0.960 39 R CB -0.480 29.596 30.300 -0.373 0.000 0.856 39 R HN 0.348 nan 8.270 nan 0.000 0.436 40 A N 0.445 122.973 122.820 -0.486 0.000 1.933 40 A HA -0.144 4.176 4.320 0.000 0.000 0.218 40 A C 2.145 179.596 177.584 -0.221 0.000 1.175 40 A CA 1.850 53.641 52.037 -0.410 0.000 0.628 40 A CB -0.688 17.999 19.000 -0.521 0.000 0.814 40 A HN 0.263 nan 8.150 nan 0.000 0.444 41 T N -0.402 114.040 114.554 -0.187 0.000 2.777 41 T HA -0.098 4.252 4.350 0.000 0.000 0.266 41 T C 1.898 176.540 174.700 -0.096 0.000 1.040 41 T CA 1.459 63.490 62.100 -0.114 0.000 1.141 41 T CB -0.413 68.399 68.868 -0.093 0.000 0.868 41 T HN 0.154 nan 8.240 nan 0.000 0.444 42 V N 1.425 121.273 119.914 -0.110 0.000 2.287 42 V HA -0.173 3.947 4.120 0.000 0.000 0.248 42 V C 2.367 178.414 176.094 -0.078 0.000 1.053 42 V CA 1.650 63.898 62.300 -0.087 0.000 1.027 42 V CB -0.561 31.204 31.823 -0.096 0.000 0.646 42 V HN 0.476 nan 8.190 nan 0.000 0.447 43 I N -0.427 120.086 120.570 -0.096 0.000 2.286 43 I HA -0.228 3.942 4.170 0.000 0.000 0.245 43 I C 2.556 178.639 176.117 -0.057 0.000 1.104 43 I CA 1.683 62.938 61.300 -0.075 0.000 1.397 43 I CB -0.385 37.563 38.000 -0.088 0.000 1.072 43 I HN 0.268 nan 8.210 nan 0.000 0.417 44 K N 1.155 121.515 120.400 -0.065 0.000 2.063 44 K HA -0.287 4.033 4.320 0.000 0.000 0.208 44 K C 2.039 178.619 176.600 -0.033 0.000 1.048 44 K CA 1.899 58.160 56.287 -0.043 0.000 0.928 44 K CB -0.022 32.449 32.500 -0.048 0.000 0.713 44 K HN 0.083 nan 8.250 nan 0.000 0.442 45 E N 0.634 120.810 120.200 -0.040 0.000 2.077 45 E HA -0.201 4.149 4.350 0.000 0.000 0.193 45 E C 2.002 178.585 176.600 -0.029 0.000 0.989 45 E CA 1.688 58.069 56.400 -0.032 0.000 0.800 45 E CB 0.067 29.746 29.700 -0.035 0.000 0.746 45 E HN 0.396 nan 8.360 nan 0.000 0.452 46 Q N -0.631 119.149 119.800 -0.033 0.000 2.046 46 Q HA -0.112 4.228 4.340 0.000 0.000 0.200 46 Q C 2.139 178.124 176.000 -0.025 0.000 0.975 46 Q CA 1.174 56.958 55.803 -0.032 0.000 0.836 46 Q CB -0.012 28.705 28.738 -0.035 0.000 0.896 46 Q HN 0.072 nan 8.270 nan 0.000 0.428 47 R N 0.393 120.884 120.500 -0.016 0.000 2.092 47 R HA 0.007 4.348 4.340 0.000 0.000 0.231 47 R C 2.058 178.364 176.300 0.009 0.000 1.119 47 R CA 1.241 57.342 56.100 0.002 0.000 0.970 47 R CB -1.149 29.156 30.300 0.009 0.000 0.864 47 R HN 0.274 nan 8.270 nan 0.000 0.440 48 A N 1.187 124.008 122.820 0.002 0.000 1.933 48 A HA -0.197 4.123 4.320 0.000 0.000 0.218 48 A C 2.176 179.762 177.584 0.003 0.000 1.175 48 A CA 1.720 53.762 52.037 0.008 0.000 0.628 48 A CB -0.346 18.655 19.000 0.001 0.000 0.814 48 A HN 0.309 nan 8.150 nan 0.000 0.444 49 E N 0.215 120.409 120.200 -0.011 0.000 2.077 49 E HA -0.127 4.223 4.350 0.000 0.000 0.193 49 E C 1.801 178.385 176.600 -0.027 0.000 0.989 49 E CA 1.251 57.641 56.400 -0.017 0.000 0.800 49 E CB -0.407 29.276 29.700 -0.027 0.000 0.746 49 E HN 0.592 nan 8.360 nan 0.000 0.452 50 L N -0.141 121.051 121.223 -0.051 0.000 2.046 50 L HA -0.129 4.211 4.340 0.000 0.000 0.208 50 L C 2.518 179.311 176.870 -0.128 0.000 1.077 50 L CA 1.084 55.846 54.840 -0.130 0.000 0.747 50 L CB -0.579 41.420 42.059 -0.101 0.000 0.896 50 L HN 0.243 nan 8.230 nan 0.000 0.432 51 A N 0.108 122.940 122.820 0.020 0.000 1.908 51 A HA -0.242 4.078 4.320 0.000 0.000 0.218 51 A C 2.316 179.943 177.584 0.071 0.000 1.181 51 A CA 1.783 53.880 52.037 0.101 0.000 0.627 51 A CB -0.371 18.682 19.000 0.088 0.000 0.818 51 A HN 0.323 nan 8.150 nan 0.000 0.445 52 K N -1.500 118.920 120.400 0.034 0.000 2.063 52 K HA -0.217 4.103 4.320 0.000 0.000 0.208 52 K C 2.068 178.693 176.600 0.041 0.000 1.048 52 K CA 1.705 58.010 56.287 0.029 0.000 0.928 52 K CB -0.379 32.130 32.500 0.014 0.000 0.713 52 K HN 0.763 nan 8.250 nan 0.000 0.442 53 H N 0.727 119.756 119.070 -0.069 0.000 2.289 53 H HA -0.167 4.389 4.556 0.000 0.000 0.296 53 H C 2.043 177.374 175.328 0.004 0.000 1.091 53 H CA 2.012 58.013 56.048 -0.078 0.000 1.274 53 H CB -0.036 29.607 29.762 -0.197 0.000 1.364 53 H HN 0.260 nan 8.280 nan 0.000 0.490 54 H N -0.677 118.404 119.070 0.018 0.000 2.319 54 H HA -0.110 4.446 4.556 0.000 0.000 0.299 54 H C 2.680 177.995 175.328 -0.021 0.000 1.092 54 H CA 1.531 57.569 56.048 -0.018 0.000 1.302 54 H CB -0.621 29.176 29.762 0.059 0.000 1.373 54 H HN 0.285 nan 8.280 nan 0.000 0.497 55 V N 0.219 120.214 119.914 0.134 0.000 2.295 55 V HA -0.235 3.885 4.120 0.000 0.000 0.246 55 V C 2.731 178.915 176.094 0.149 0.000 1.049 55 V CA 1.977 64.345 62.300 0.113 0.000 1.024 55 V CB -0.690 31.175 31.823 0.069 0.000 0.648 55 V HN 0.392 nan 8.190 nan 0.000 0.447 56 S N -0.557 115.201 115.700 0.098 0.000 2.368 56 S HA -0.170 4.300 4.470 0.000 0.000 0.225 56 S C 1.989 176.723 174.600 0.225 0.000 1.030 56 S CA 1.808 60.120 58.200 0.186 0.000 0.999 56 S CB -0.198 63.067 63.200 0.109 0.000 0.844 56 S HN 0.322 nan 8.310 nan 0.000 0.459 57 V N 2.148 122.089 119.914 0.045 0.000 2.343 57 V HA -0.150 3.970 4.120 0.000 0.000 0.247 57 V C 2.370 178.584 176.094 0.199 0.000 1.051 57 V CA 1.786 64.135 62.300 0.082 0.000 1.036 57 V CB -0.680 31.124 31.823 -0.031 0.000 0.654 57 V HN 0.478 nan 8.190 nan 0.000 0.451 58 L N -1.534 119.808 121.223 0.198 0.000 2.013 58 L HA -0.260 4.080 4.340 0.000 0.000 0.212 58 L C 2.325 179.438 176.870 0.404 0.000 1.073 58 L CA 2.424 57.365 54.840 0.169 0.000 0.753 58 L CB -0.597 41.541 42.059 0.132 0.000 0.890 58 L HN 0.548 nan 8.230 nan 0.000 0.432 59 W N 0.944 122.449 121.300 0.341 0.000 2.379 59 W HA -0.218 4.442 4.660 0.000 0.000 0.307 59 W C 2.943 179.716 176.519 0.423 0.000 1.200 59 W CA 1.854 59.488 57.345 0.481 0.000 1.297 59 W CB -0.327 29.322 29.460 0.315 0.000 1.140 59 W HN 0.248 nan 8.180 nan 0.000 0.507 60 S N -1.183 114.629 115.700 0.188 0.000 2.406 60 S HA -0.071 4.400 4.470 0.000 0.000 0.224 60 S C 1.248 175.860 174.600 0.018 0.000 1.030 60 S CA 1.379 59.539 58.200 -0.067 0.000 0.958 60 S CB -0.353 62.847 63.200 -0.000 0.000 0.811 60 S HN 0.154 nan 8.310 nan 0.000 0.489 61 D N -0.581 119.874 120.400 0.091 0.000 2.379 61 D HA 0.201 4.841 4.640 0.000 0.000 0.218 61 D C 1.401 177.683 176.300 -0.030 0.000 1.006 61 D CA 0.424 54.486 54.000 0.102 0.000 0.893 61 D CB -0.251 40.699 40.800 0.250 0.000 1.019 61 D HN 0.470 nan 8.370 nan 0.000 0.503 62 Y N 0.540 120.606 120.300 -0.391 0.000 2.205 62 Y HA 0.209 4.759 4.550 0.000 0.000 0.292 62 Y C 0.200 175.843 175.900 -0.428 0.000 1.119 62 Y CA 0.245 57.853 58.100 -0.819 0.000 1.117 62 Y CB -0.217 37.445 38.460 -1.330 0.000 1.037 62 Y HN -0.272 nan 8.280 nan 0.000 0.510 63 F N 3.034 122.818 119.950 -0.277 0.000 2.529 63 F HA 0.191 4.718 4.527 0.000 0.000 0.365 63 F C 0.314 175.920 175.800 -0.323 0.000 1.102 63 F CA -0.020 57.763 58.000 -0.361 0.000 1.271 63 F CB 0.426 39.251 39.000 -0.291 0.000 1.120 63 F HN -0.089 nan 8.300 nan 0.000 0.579 64 K N 3.754 124.076 120.400 -0.130 0.000 2.350 64 K HA 0.331 4.651 4.320 0.000 0.000 0.241 64 K C -1.977 174.444 176.600 -0.297 0.000 0.994 64 K CA -2.078 54.071 56.287 -0.230 0.000 0.839 64 K CB 1.151 33.434 32.500 -0.360 0.000 1.244 64 K HN 0.075 nan 8.250 nan 0.000 0.443 65 P HA -0.158 nan 4.420 nan 0.000 0.218 65 P C -1.505 175.754 177.300 -0.067 0.000 1.154 65 P CA 1.781 64.943 63.100 0.104 0.000 0.872 65 P CB -0.537 31.196 31.700 0.055 0.000 0.790 66 P HA -0.164 nan 4.420 nan 0.000 0.218 66 P C 1.084 178.268 177.300 -0.193 0.000 1.148 66 P CA 1.568 64.530 63.100 -0.231 0.000 0.822 66 P CB -0.550 30.961 31.700 -0.315 0.000 0.784 67 H N -2.195 116.774 119.070 -0.169 0.000 2.363 67 H HA 0.014 4.570 4.556 0.000 0.000 0.301 67 H C 1.723 176.966 175.328 -0.142 0.000 1.074 67 H CA 0.776 56.738 56.048 -0.144 0.000 1.354 67 H CB -0.707 28.894 29.762 -0.267 0.000 1.397 67 H HN 0.131 nan 8.280 nan 0.000 0.516 68 F N 0.847 120.835 119.950 0.063 0.000 2.234 68 F HA -0.140 4.387 4.527 0.000 0.000 0.299 68 F C 2.578 178.347 175.800 -0.051 0.000 1.087 68 F CA 0.979 58.926 58.000 -0.088 0.000 1.340 68 F CB 0.098 38.995 39.000 -0.172 0.000 1.031 68 F HN 0.245 nan 8.300 nan 0.000 0.500 69 E N 1.380 121.654 120.200 0.123 0.000 2.028 69 E HA -0.248 4.103 4.350 0.000 0.000 0.191 69 E C 2.194 178.782 176.600 -0.020 0.000 0.988 69 E CA 1.419 57.845 56.400 0.044 0.000 0.799 69 E CB -0.179 29.526 29.700 0.008 0.000 0.755 69 E HN 0.257 nan 8.360 nan 0.000 0.447 70 K N -0.896 119.461 120.400 -0.072 0.000 2.147 70 K HA -0.126 4.194 4.320 0.000 0.000 0.205 70 K C -0.116 176.228 176.600 -0.427 0.000 1.049 70 K CA 1.027 57.155 56.287 -0.264 0.000 0.936 70 K CB 0.034 32.335 32.500 -0.332 0.000 0.722 70 K HN 0.230 nan 8.250 nan 0.000 0.446 71 Y N 0.534 120.831 120.300 -0.005 0.000 2.747 71 Y HA 0.261 4.811 4.550 0.000 0.000 0.362 71 Y C -1.972 173.925 175.900 -0.004 0.000 1.026 71 Y CA -2.317 55.773 58.100 -0.016 0.000 1.135 71 Y CB 1.326 39.748 38.460 -0.063 0.000 1.175 71 Y HN 0.128 nan 8.280 nan 0.000 0.643 72 P HA -0.196 nan 4.420 nan 0.000 0.228 72 P C 0.976 178.323 177.300 0.079 0.000 1.151 72 P CA 1.303 64.447 63.100 0.073 0.000 0.770 72 P CB 0.436 32.165 31.700 0.048 0.000 0.786 73 E N -0.043 120.216 120.200 0.097 0.000 2.481 73 E HA -0.064 4.286 4.350 0.000 0.000 0.195 73 E C 1.737 178.380 176.600 0.073 0.000 1.047 73 E CA 0.122 56.573 56.400 0.085 0.000 0.867 73 E CB -0.827 28.926 29.700 0.090 0.000 0.858 73 E HN 0.165 nan 8.360 nan 0.000 0.513 74 L N 1.544 122.811 121.223 0.073 0.000 2.093 74 L HA -0.107 4.234 4.340 0.000 0.000 0.208 74 L C 2.215 179.144 176.870 0.097 0.000 1.085 74 L CA 1.682 56.542 54.840 0.033 0.000 0.755 74 L CB -0.689 41.352 42.059 -0.031 0.000 0.904 74 L HN 0.067 nan 8.230 nan 0.000 0.435 75 H N -0.768 118.402 119.070 0.168 0.000 2.319 75 H HA -0.200 4.356 4.556 0.000 0.000 0.299 75 H C 2.202 177.441 175.328 -0.148 0.000 1.092 75 H CA 1.938 58.029 56.048 0.071 0.000 1.302 75 H CB -0.281 29.526 29.762 0.075 0.000 1.373 75 H HN 0.393 nan 8.280 nan 0.000 0.497 76 Q N 0.558 120.393 119.800 0.058 0.000 2.119 76 Q HA -0.078 4.263 4.340 0.000 0.000 0.201 76 Q C 2.369 178.306 176.000 -0.105 0.000 0.972 76 Q CA 0.798 56.575 55.803 -0.042 0.000 0.847 76 Q CB -0.463 28.275 28.738 0.001 0.000 0.903 76 Q HN 0.334 nan 8.270 nan 0.000 0.433 77 L N -0.700 120.486 121.223 -0.061 0.000 2.012 77 L HA -0.128 4.212 4.340 0.000 0.000 0.210 77 L C 2.005 178.767 176.870 -0.180 0.000 1.073 77 L CA 1.726 56.524 54.840 -0.071 0.000 0.748 77 L CB -0.854 41.209 42.059 0.006 0.000 0.891 77 L HN 0.140 nan 8.230 nan 0.000 0.431 78 V N 0.425 120.217 119.914 -0.203 0.000 2.343 78 V HA -0.290 3.830 4.120 0.000 0.000 0.247 78 V C 2.563 178.424 176.094 -0.388 0.000 1.051 78 V CA 1.994 64.115 62.300 -0.297 0.000 1.036 78 V CB -1.058 30.488 31.823 -0.462 0.000 0.654 78 V HN 0.641 nan 8.190 nan 0.000 0.451 79 N N 0.271 118.716 118.700 -0.426 0.000 2.104 79 N HA -0.219 4.521 4.740 0.000 0.000 0.190 79 N C 1.529 176.848 175.510 -0.318 0.000 1.024 79 N CA 1.886 54.715 53.050 -0.368 0.000 0.853 79 N CB -0.099 38.203 38.487 -0.307 0.000 1.008 79 N HN 0.450 nan 8.380 nan 0.000 0.424 80 D N -0.250 119.933 120.400 -0.363 0.000 2.149 80 D HA -0.096 4.545 4.640 0.000 0.000 0.198 80 D C 1.732 177.599 176.300 -0.723 0.000 0.990 80 D CA 1.149 54.833 54.000 -0.526 0.000 0.839 80 D CB -0.609 39.805 40.800 -0.644 0.000 0.948 80 D HN 0.297 nan 8.370 nan 0.000 0.460 81 T N 0.873 115.054 114.554 -0.621 0.000 2.708 81 T HA -0.056 4.294 4.350 0.000 0.000 0.266 81 T C 2.204 176.776 174.700 -0.213 0.000 1.037 81 T CA 0.562 62.428 62.100 -0.389 0.000 1.146 81 T CB -0.268 68.501 68.868 -0.165 0.000 0.865 81 T HN 0.125 nan 8.240 nan 0.000 0.435 82 L N 0.410 121.511 121.223 -0.204 0.000 2.083 82 L HA -0.088 4.252 4.340 0.000 0.000 0.209 82 L C 2.655 179.454 176.870 -0.118 0.000 1.083 82 L CA 1.367 56.126 54.840 -0.134 0.000 0.752 82 L CB -0.472 41.498 42.059 -0.147 0.000 0.899 82 L HN 0.214 nan 8.230 nan 0.000 0.433 83 K N 0.044 120.352 120.400 -0.153 0.000 2.147 83 K HA -0.125 4.195 4.320 0.000 0.000 0.205 83 K C 2.212 178.768 176.600 -0.073 0.000 1.049 83 K CA 1.241 57.462 56.287 -0.110 0.000 0.936 83 K CB -0.187 32.239 32.500 -0.124 0.000 0.722 83 K HN 0.287 nan 8.250 nan 0.000 0.446 84 A N 0.870 123.637 122.820 -0.089 0.000 1.969 84 A HA -0.161 4.159 4.320 0.000 0.000 0.218 84 A C 2.053 179.650 177.584 0.021 0.000 1.169 84 A CA 1.284 53.329 52.037 0.012 0.000 0.635 84 A CB -0.297 18.774 19.000 0.118 0.000 0.810 84 A HN 0.223 nan 8.150 nan 0.000 0.445 85 M N -0.186 119.412 119.600 -0.004 0.000 2.200 85 M HA -0.011 4.470 4.480 0.000 0.000 0.265 85 M C 2.083 178.382 176.300 -0.003 0.000 1.066 85 M CA 1.817 57.121 55.300 0.007 0.000 1.127 85 M CB -0.441 32.162 32.600 0.006 0.000 1.379 85 M HN 0.269 nan 8.290 nan 0.000 0.420 86 S N 0.446 116.136 115.700 -0.017 0.000 2.370 86 S HA -0.104 4.367 4.470 0.000 0.000 0.226 86 S C 2.023 176.618 174.600 -0.008 0.000 1.033 86 S CA 1.316 59.506 58.200 -0.016 0.000 1.011 86 S CB -0.714 62.470 63.200 -0.026 0.000 0.852 86 S HN 0.679 nan 8.310 nan 0.000 0.457 87 A N 1.335 124.153 122.820 -0.003 0.000 1.930 87 A HA 0.176 4.496 4.320 0.000 0.000 0.217 87 A C 2.323 179.913 177.584 0.010 0.000 1.175 87 A CA 1.572 53.612 52.037 0.006 0.000 0.627 87 A CB -0.931 18.079 19.000 0.016 0.000 0.815 87 A HN 0.509 nan 8.150 nan 0.000 0.443 88 A N -0.134 122.695 122.820 0.014 0.000 1.930 88 A HA -0.126 4.194 4.320 0.000 0.000 0.217 88 A C 2.078 179.664 177.584 0.004 0.000 1.175 88 A CA 1.702 53.747 52.037 0.014 0.000 0.627 88 A CB -0.405 18.608 19.000 0.021 0.000 0.815 88 A HN 0.525 nan 8.150 nan 0.000 0.443 89 K N -0.854 119.546 120.400 -0.001 0.000 2.074 89 K HA -0.147 4.174 4.320 0.000 0.000 0.209 89 K C 1.791 178.385 176.600 -0.010 0.000 1.048 89 K CA 1.284 57.566 56.287 -0.008 0.000 0.926 89 K CB -0.418 32.075 32.500 -0.011 0.000 0.713 89 K HN 0.474 nan 8.250 nan 0.000 0.444 90 G N 0.086 108.882 108.800 -0.007 0.000 3.026 90 G HA2 -0.049 3.912 3.960 0.000 0.000 0.208 90 G HA3 -0.049 3.912 3.960 0.000 0.000 0.208 90 G C 0.067 174.964 174.900 -0.004 0.000 1.169 90 G CA -0.049 45.047 45.100 -0.007 0.000 0.788 90 G HN 0.156 nan 8.290 nan 0.000 0.533 91 S N -1.195 114.504 115.700 -0.002 0.000 2.548 91 S HA 0.475 4.945 4.470 0.000 0.000 0.286 91 S C 0.602 175.203 174.600 0.001 0.000 1.098 91 S CA -0.772 57.429 58.200 0.002 0.000 0.930 91 S CB 1.621 64.825 63.200 0.007 0.000 1.070 91 S HN 0.119 nan 8.310 nan 0.000 0.480 92 K N 0.998 121.401 120.400 0.004 0.000 2.393 92 K HA 0.117 4.437 4.320 0.000 0.000 0.193 92 K C -0.300 176.308 176.600 0.014 0.000 1.026 92 K CA -0.049 56.242 56.287 0.007 0.000 1.064 92 K CB 0.105 32.611 32.500 0.011 0.000 0.833 92 K HN 0.496 nan 8.250 nan 0.000 0.521 93 D N 1.850 122.258 120.400 0.013 0.000 2.339 93 D HA 0.047 4.688 4.640 0.000 0.000 0.256 93 D C -1.943 174.367 176.300 0.016 0.000 1.214 93 D CA -2.372 51.636 54.000 0.015 0.000 0.877 93 D CB 1.535 42.343 40.800 0.013 0.000 1.111 93 D HN -0.132 nan 8.370 nan 0.000 0.478 94 P HA -0.064 nan 4.420 nan 0.000 0.225 94 P C 0.877 178.186 177.300 0.015 0.000 1.148 94 P CA 0.766 63.877 63.100 0.018 0.000 0.779 94 P CB 0.171 31.882 31.700 0.019 0.000 0.780 95 A N -0.119 122.709 122.820 0.013 0.000 2.019 95 A HA -0.174 4.146 4.320 0.000 0.000 0.219 95 A C 2.221 179.815 177.584 0.016 0.000 1.164 95 A CA 2.281 54.325 52.037 0.011 0.000 0.644 95 A CB -1.804 17.201 19.000 0.008 0.000 0.805 95 A HN 0.356 nan 8.150 nan 0.000 0.449 96 T N -3.077 111.489 114.554 0.020 0.000 2.857 96 T HA 0.065 4.415 4.350 0.000 0.000 0.266 96 T C 1.943 176.664 174.700 0.034 0.000 1.048 96 T CA 1.444 63.561 62.100 0.029 0.000 1.139 96 T CB -0.870 68.013 68.868 0.026 0.000 0.874 96 T HN 0.366 nan 8.240 nan 0.000 0.455 97 G N 1.042 109.858 108.800 0.028 0.000 2.442 97 G HA2 -0.262 3.699 3.960 0.000 0.000 0.219 97 G HA3 -0.262 3.699 3.960 0.000 0.000 0.219 97 G C 1.656 176.575 174.900 0.032 0.000 1.141 97 G CA 1.095 46.213 45.100 0.030 0.000 0.763 97 G HN 0.550 nan 8.290 nan 0.000 0.554 98 Q N 0.552 120.365 119.800 0.022 0.000 2.119 98 Q HA 0.012 4.352 4.340 0.000 0.000 0.201 98 Q C 2.378 178.381 176.000 0.006 0.000 0.972 98 Q CA 1.771 57.581 55.803 0.012 0.000 0.847 98 Q CB -0.336 28.404 28.738 0.002 0.000 0.903 98 Q HN 0.537 nan 8.270 nan 0.000 0.433 99 K N -0.786 119.622 120.400 0.013 0.000 2.057 99 K HA -0.137 4.184 4.320 0.000 0.000 0.207 99 K C 1.855 178.502 176.600 0.077 0.000 1.049 99 K CA 1.267 57.556 56.287 0.004 0.000 0.931 99 K CB -0.292 32.235 32.500 0.045 0.000 0.714 99 K HN 0.257 nan 8.250 nan 0.000 0.440 100 A N 1.232 124.125 122.820 0.122 0.000 1.902 100 A HA -0.127 4.193 4.320 0.000 0.000 0.217 100 A C 2.102 179.765 177.584 0.131 0.000 1.181 100 A CA 1.260 53.397 52.037 0.166 0.000 0.623 100 A CB -0.587 18.474 19.000 0.102 0.000 0.818 100 A HN 0.322 nan 8.150 nan 0.000 0.443 101 L N -0.450 120.816 121.223 0.072 0.000 2.083 101 L HA -0.210 4.130 4.340 0.000 0.000 0.209 101 L C 2.057 178.950 176.870 0.040 0.000 1.083 101 L CA 1.413 56.285 54.840 0.053 0.000 0.752 101 L CB -0.622 41.456 42.059 0.032 0.000 0.899 101 L HN 0.307 nan 8.230 nan 0.000 0.433 102 D N -0.786 119.611 120.400 -0.005 0.000 2.117 102 D HA -0.207 4.434 4.640 0.000 0.000 0.197 102 D C 2.076 178.340 176.300 -0.061 0.000 0.987 102 D CA 1.464 55.421 54.000 -0.072 0.000 0.829 102 D CB -0.250 40.447 40.800 -0.172 0.000 0.961 102 D HN 0.340 nan 8.370 nan 0.000 0.460 103 Y N 0.679 120.986 120.300 0.012 0.000 2.163 103 Y HA -0.092 4.458 4.550 0.000 0.000 0.288 103 Y C 2.482 178.391 175.900 0.015 0.000 1.136 103 Y CA 0.445 58.550 58.100 0.008 0.000 1.147 103 Y CB -0.140 38.319 38.460 -0.001 0.000 0.987 103 Y HN -0.080 nan 8.280 nan 0.000 0.509 104 I N -0.392 120.285 120.570 0.180 0.000 2.264 104 I HA -0.360 3.810 4.170 0.000 0.000 0.248 104 I C 2.547 178.720 176.117 0.094 0.000 1.111 104 I CA 1.138 62.505 61.300 0.113 0.000 1.382 104 I CB -0.503 37.547 38.000 0.084 0.000 1.060 104 I HN 0.207 nan 8.210 nan 0.000 0.418 105 A N 0.045 122.913 122.820 0.079 0.000 1.972 105 A HA -0.238 4.083 4.320 0.000 0.000 0.219 105 A C 2.253 179.887 177.584 0.082 0.000 1.169 105 A CA 1.426 53.507 52.037 0.072 0.000 0.635 105 A CB -0.474 18.553 19.000 0.045 0.000 0.810 105 A HN 0.481 nan 8.150 nan 0.000 0.446 106 Q N -0.529 119.320 119.800 0.081 0.000 2.079 106 Q HA -0.074 4.267 4.340 0.000 0.000 0.200 106 Q C 2.003 178.049 176.000 0.076 0.000 0.974 106 Q CA 1.450 57.301 55.803 0.079 0.000 0.840 106 Q CB -0.299 28.495 28.738 0.093 0.000 0.898 106 Q HN 0.747 nan 8.270 nan 0.000 0.430 107 I N 1.121 121.747 120.570 0.094 0.000 2.226 107 I HA -0.277 3.893 4.170 0.000 0.000 0.245 107 I C 2.329 178.529 176.117 0.139 0.000 1.100 107 I CA 1.165 62.528 61.300 0.104 0.000 1.374 107 I CB -0.402 37.674 38.000 0.126 0.000 1.057 107 I HN 0.302 nan 8.210 nan 0.000 0.413 108 D N 1.418 121.891 120.400 0.122 0.000 2.117 108 D HA -0.258 4.382 4.640 0.000 0.000 0.197 108 D C 2.137 178.607 176.300 0.285 0.000 0.987 108 D CA 1.402 55.503 54.000 0.168 0.000 0.829 108 D CB 0.111 41.020 40.800 0.182 0.000 0.961 108 D HN 0.267 nan 8.370 nan 0.000 0.460 109 K N 0.341 120.865 120.400 0.205 0.000 2.032 109 K HA -0.150 4.170 4.320 0.000 0.000 0.209 109 K C 2.494 179.182 176.600 0.147 0.000 1.048 109 K CA 1.109 57.513 56.287 0.195 0.000 0.927 109 K CB -0.132 32.440 32.500 0.121 0.000 0.712 109 K HN 0.172 nan 8.250 nan 0.000 0.441 110 I N 0.368 120.955 120.570 0.029 0.000 2.226 110 I HA -0.259 3.911 4.170 0.000 0.000 0.245 110 I C 2.196 178.293 176.117 -0.033 0.000 1.100 110 I CA 1.061 62.249 61.300 -0.187 0.000 1.374 110 I CB -0.317 37.381 38.000 -0.503 0.000 1.057 110 I HN 0.190 nan 8.210 nan 0.000 0.413 111 F N 0.982 120.909 119.950 -0.038 0.000 2.043 111 F HA -0.287 4.240 4.527 0.000 0.000 0.297 111 F C 2.075 177.674 175.800 -0.335 0.000 1.121 111 F CA 1.865 59.709 58.000 -0.260 0.000 1.199 111 F CB -0.567 38.091 39.000 -0.570 0.000 0.968 111 F HN -0.002 nan 8.300 nan 0.000 0.478 112 W N 0.790 122.131 121.300 0.068 0.000 2.519 112 W HA -0.039 4.621 4.660 0.000 0.000 0.266 112 W C 2.323 178.804 176.519 -0.064 0.000 1.253 112 W CA 0.920 58.241 57.345 -0.040 0.000 1.274 112 W CB -0.408 29.105 29.460 0.088 0.000 1.114 112 W HN 0.087 nan 8.180 nan 0.000 0.596 113 E N -0.367 119.932 120.200 0.165 0.000 2.110 113 E HA -0.210 4.140 4.350 0.000 0.000 0.193 113 E C 2.173 178.826 176.600 0.088 0.000 0.988 113 E CA 1.962 58.447 56.400 0.142 0.000 0.804 113 E CB -0.410 29.408 29.700 0.195 0.000 0.745 113 E HN 0.279 nan 8.360 nan 0.000 0.458 114 T N -1.034 113.509 114.554 -0.018 0.000 3.085 114 T HA 0.041 4.391 4.350 0.000 0.000 0.263 114 T C 1.623 176.269 174.700 -0.091 0.000 1.127 114 T CA 0.333 62.408 62.100 -0.042 0.000 1.103 114 T CB 0.164 68.880 68.868 -0.253 0.000 0.921 114 T HN -0.130 nan 8.240 nan 0.000 0.510 115 K N 1.287 121.578 120.400 -0.182 0.000 2.365 115 K HA 0.188 4.508 4.320 0.000 0.000 0.197 115 K C 0.971 177.590 176.600 0.031 0.000 1.042 115 K CA 0.346 56.557 56.287 -0.128 0.000 0.987 115 K CB 0.111 32.493 32.500 -0.197 0.000 0.779 115 K HN 0.577 nan 8.250 nan 0.000 0.484 116 K N 0.000 120.438 120.400 0.064 0.000 2.780 116 K HA 0.000 4.320 4.320 0.000 0.000 0.191 116 K CA 0.000 56.330 56.287 0.072 0.000 0.838 116 K CB 0.000 32.547 32.500 0.078 0.000 1.064 116 K HN 0.000 nan 8.250 nan 0.000 0.543