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 3ga1_1_A DATA FIRST_RESID 3 DATA SEQUENCE QTLQMEIPNF GNSILECLNE QRLQGLYCDV SVVVKGHAFK AHRAVLAASS DATA SEQUENCE SYFRDLFNNS RSAVVELPAA VQPQSFQQIL SFCYTGRLSM NVGDQDLLMY DATA SEQUENCE TAGFLQIQEI MEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.994 176.000 -0.010 0.000 1.003 3 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 3 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 4 T N 2.725 117.273 114.554 -0.011 0.000 2.882 4 T HA 0.580 4.930 4.350 0.000 0.000 0.287 4 T C -0.121 174.571 174.700 -0.014 0.000 0.992 4 T CA -0.234 61.858 62.100 -0.013 0.000 1.076 4 T CB 0.520 69.380 68.868 -0.014 0.000 0.961 4 T HN 0.266 nan 8.240 nan 0.000 0.490 5 L N 3.179 124.392 121.223 -0.017 0.000 2.317 5 L HA 0.685 5.025 4.340 0.000 0.000 0.281 5 L C -0.162 176.694 176.870 -0.023 0.000 1.024 5 L CA -0.831 53.998 54.840 -0.018 0.000 0.810 5 L CB 1.660 43.709 42.059 -0.017 0.000 1.240 5 L HN 0.505 nan 8.230 nan 0.000 0.427 6 Q N 3.373 123.159 119.800 -0.025 0.000 2.331 6 Q HA 0.659 4.999 4.340 0.000 0.000 0.272 6 Q C -1.473 174.507 176.000 -0.034 0.000 1.062 6 Q CA -0.389 55.396 55.803 -0.031 0.000 0.806 6 Q CB 2.516 31.237 28.738 -0.028 0.000 1.312 6 Q HN 0.642 nan 8.270 nan 0.000 0.431 7 M N 2.432 122.004 119.600 -0.047 0.000 2.591 7 M HA 0.610 5.090 4.480 0.000 0.000 0.306 7 M C -1.832 174.426 176.300 -0.070 0.000 1.190 7 M CA -0.449 54.819 55.300 -0.052 0.000 0.889 7 M CB 2.181 34.747 32.600 -0.057 0.000 1.728 7 M HN 0.826 nan 8.290 nan 0.000 0.458 8 E N 4.182 124.344 120.200 -0.063 0.000 2.313 8 E HA 0.370 4.720 4.350 0.000 0.000 0.280 8 E C -1.982 174.588 176.600 -0.050 0.000 0.898 8 E CA -0.427 55.930 56.400 -0.072 0.000 0.803 8 E CB 1.602 31.275 29.700 -0.046 0.000 1.286 8 E HN 0.757 nan 8.360 nan 0.000 0.401 9 I N 5.806 126.335 120.570 -0.069 0.000 2.304 9 I HA 0.295 4.465 4.170 0.000 0.000 0.291 9 I C -2.007 174.154 176.117 0.074 0.000 1.018 9 I CA -2.096 59.214 61.300 0.017 0.000 1.260 9 I CB 0.936 38.978 38.000 0.070 0.000 1.390 9 I HN 0.363 nan 8.210 nan 0.000 0.475 10 P HA 0.015 nan 4.420 nan 0.000 0.265 10 P C -0.226 177.131 177.300 0.096 0.000 1.193 10 P CA 0.121 63.260 63.100 0.064 0.000 0.765 10 P CB 0.222 31.947 31.700 0.041 0.000 0.823 11 N N 0.798 119.549 118.700 0.085 0.000 2.727 11 N HA -0.241 4.499 4.740 0.000 0.000 0.249 11 N C 0.422 175.990 175.510 0.097 0.000 1.048 11 N CA 0.430 53.522 53.050 0.070 0.000 0.714 11 N CB -1.492 37.016 38.487 0.034 0.000 0.959 11 N HN 0.430 nan 8.380 nan 0.000 0.544 12 F N 0.815 120.757 119.950 -0.013 0.000 2.146 12 F HA -0.002 4.525 4.527 -0.000 0.000 0.298 12 F C 2.301 178.090 175.800 -0.019 0.000 1.096 12 F CA 1.967 59.958 58.000 -0.015 0.000 1.275 12 F CB -0.432 38.559 39.000 -0.015 0.000 1.008 12 F HN 0.164 nan 8.300 nan 0.000 0.480 13 G N 0.175 109.013 108.800 0.065 0.000 2.440 13 G HA2 -0.325 3.635 3.960 0.000 0.000 0.218 13 G HA3 -0.325 3.635 3.960 0.000 0.000 0.218 13 G C 1.562 176.394 174.900 -0.113 0.000 1.154 13 G CA 1.003 46.075 45.100 -0.046 0.000 0.767 13 G HN 0.321 nan 8.290 nan 0.000 0.552 14 N N 1.002 119.658 118.700 -0.073 0.000 2.094 14 N HA -0.106 4.634 4.740 0.000 0.000 0.191 14 N C 2.539 177.982 175.510 -0.111 0.000 1.023 14 N CA 1.492 54.496 53.050 -0.076 0.000 0.857 14 N CB -0.487 37.974 38.487 -0.042 0.000 1.013 14 N HN 0.252 nan 8.380 nan 0.000 0.426 15 S N 0.690 116.291 115.700 -0.164 0.000 2.355 15 S HA 0.001 4.471 4.470 0.000 0.000 0.222 15 S C 1.921 176.377 174.600 -0.239 0.000 1.031 15 S CA 0.539 58.621 58.200 -0.197 0.000 0.993 15 S CB -0.057 62.996 63.200 -0.245 0.000 0.859 15 S HN 0.192 nan 8.310 nan 0.000 0.453 16 I N 1.300 121.652 120.570 -0.365 0.000 2.226 16 I HA -0.074 4.096 4.170 0.000 0.000 0.245 16 I C 2.237 178.255 176.117 -0.165 0.000 1.100 16 I CA 0.926 62.039 61.300 -0.313 0.000 1.374 16 I CB -1.395 36.370 38.000 -0.392 0.000 1.057 16 I HN 0.247 nan 8.210 nan 0.000 0.413 17 L N 0.933 122.072 121.223 -0.139 0.000 2.083 17 L HA -0.179 4.161 4.340 0.000 0.000 0.209 17 L C 2.494 179.351 176.870 -0.022 0.000 1.083 17 L CA 1.736 56.525 54.840 -0.084 0.000 0.752 17 L CB -0.662 41.338 42.059 -0.098 0.000 0.899 17 L HN 0.251 nan 8.230 nan 0.000 0.433 18 E N -1.176 118.999 120.200 -0.043 0.000 2.085 18 E HA -0.270 4.080 4.350 0.000 0.000 0.194 18 E C 2.215 178.814 176.600 -0.001 0.000 0.994 18 E CA 1.831 58.221 56.400 -0.016 0.000 0.801 18 E CB -0.131 29.547 29.700 -0.035 0.000 0.743 18 E HN 0.677 nan 8.360 nan 0.000 0.453 19 C N 0.468 119.751 119.300 -0.029 0.000 2.425 19 C HA -0.097 4.363 4.460 0.000 0.000 0.277 19 C C 2.579 177.593 174.990 0.040 0.000 1.280 19 C CA 0.337 59.353 59.018 -0.003 0.000 1.744 19 C CB -1.004 26.718 27.740 -0.029 0.000 1.989 19 C HN 0.459 nan 8.230 nan 0.000 0.491 20 L N 1.197 122.443 121.223 0.038 0.000 2.131 20 L HA -0.139 4.201 4.340 0.000 0.000 0.210 20 L C 2.476 179.493 176.870 0.244 0.000 1.092 20 L CA 1.513 56.409 54.840 0.093 0.000 0.759 20 L CB -0.800 41.262 42.059 0.006 0.000 0.903 20 L HN 0.409 nan 8.230 nan 0.000 0.435 21 N N 0.479 119.308 118.700 0.215 0.000 2.106 21 N HA -0.185 4.555 4.740 0.000 0.000 0.188 21 N C 1.726 177.221 175.510 -0.025 0.000 1.029 21 N CA 1.359 54.449 53.050 0.067 0.000 0.848 21 N CB 0.056 38.591 38.487 0.081 0.000 1.007 21 N HN 0.260 nan 8.380 nan 0.000 0.423 22 E N 0.048 120.256 120.200 0.014 0.000 2.070 22 E HA -0.255 4.095 4.350 0.000 0.000 0.197 22 E C 2.049 178.653 176.600 0.006 0.000 1.004 22 E CA 1.342 57.743 56.400 0.001 0.000 0.805 22 E CB -0.130 29.575 29.700 0.009 0.000 0.744 22 E HN 0.525 nan 8.360 nan 0.000 0.451 23 Q N 0.112 119.948 119.800 0.059 0.000 2.061 23 Q HA -0.224 4.116 4.340 0.000 0.000 0.204 23 Q C 2.337 178.360 176.000 0.038 0.000 0.984 23 Q CA 1.513 57.362 55.803 0.077 0.000 0.846 23 Q CB -0.230 28.649 28.738 0.235 0.000 0.902 23 Q HN 0.174 nan 8.270 nan 0.000 0.421 24 R N 0.927 121.464 120.500 0.062 0.000 2.066 24 R HA -0.132 4.208 4.340 0.000 0.000 0.232 24 R C 2.212 178.443 176.300 -0.114 0.000 1.131 24 R CA 1.109 57.162 56.100 -0.078 0.000 0.955 24 R CB -0.320 29.788 30.300 -0.319 0.000 0.851 24 R HN 0.235 nan 8.270 nan 0.000 0.432 25 L N 0.610 121.765 121.223 -0.113 0.000 2.129 25 L HA -0.208 4.132 4.340 0.000 0.000 0.212 25 L C 1.801 178.634 176.870 -0.063 0.000 1.087 25 L CA 1.542 56.334 54.840 -0.079 0.000 0.757 25 L CB -0.195 41.826 42.059 -0.063 0.000 0.896 25 L HN 0.388 nan 8.230 nan 0.000 0.434 26 Q N -0.661 119.099 119.800 -0.066 0.000 2.220 26 Q HA 0.208 4.548 4.340 0.000 0.000 0.205 26 Q C 0.958 176.899 176.000 -0.098 0.000 0.865 26 Q CA 0.387 56.147 55.803 -0.072 0.000 0.960 26 Q CB 0.935 29.633 28.738 -0.067 0.000 1.097 26 Q HN 0.459 nan 8.270 nan 0.000 0.493 27 G N 1.655 110.393 108.800 -0.103 0.000 2.295 27 G HA2 -0.272 3.688 3.960 0.000 0.000 0.287 27 G HA3 -0.272 3.688 3.960 0.000 0.000 0.287 27 G C -0.330 174.466 174.900 -0.174 0.000 1.055 27 G CA 0.081 45.108 45.100 -0.122 0.000 0.922 27 G HN 0.270 nan 8.290 nan 0.000 0.503 28 L N -0.846 120.245 121.223 -0.220 0.000 2.317 28 L HA 0.554 4.894 4.340 0.000 0.000 0.281 28 L C 0.952 177.634 176.870 -0.313 0.000 1.024 28 L CA -1.396 53.160 54.840 -0.473 0.000 0.810 28 L CB 1.111 42.735 42.059 -0.724 0.000 1.240 28 L HN 0.330 nan 8.230 nan 0.000 0.427 29 Y N 0.337 120.674 120.300 0.062 0.000 4.079 29 Y HA -0.261 4.289 4.550 -0.000 0.000 0.223 29 Y C 0.440 176.382 175.900 0.069 0.000 1.155 29 Y CA -0.442 57.720 58.100 0.102 0.000 1.805 29 Y CB -2.813 35.749 38.460 0.171 0.000 1.571 29 Y HN 0.456 nan 8.280 nan 0.000 0.654 30 C N 2.235 121.506 119.300 -0.048 0.000 2.536 30 C HA 0.379 4.839 4.460 0.000 0.000 0.396 30 C C 1.432 176.367 174.990 -0.091 0.000 1.279 30 C CA 0.118 58.980 59.018 -0.260 0.000 2.148 30 C CB 0.789 28.351 27.740 -0.297 0.000 2.584 30 C HN 0.595 nan 8.230 nan 0.000 0.579 31 D N 0.671 121.013 120.400 -0.096 0.000 2.469 31 D HA 0.210 4.850 4.640 0.000 0.000 0.215 31 D C -0.166 176.067 176.300 -0.112 0.000 1.154 31 D CA 0.147 54.106 54.000 -0.068 0.000 0.832 31 D CB 0.129 40.901 40.800 -0.047 0.000 1.008 31 D HN 0.306 nan 8.370 nan 0.000 0.506 32 V N -0.484 119.360 119.914 -0.116 0.000 3.012 32 V HA 0.593 4.713 4.120 0.000 0.000 0.307 32 V C -1.749 174.344 176.094 -0.002 0.000 1.166 32 V CA -0.678 61.574 62.300 -0.080 0.000 0.974 32 V CB 2.251 33.967 31.823 -0.179 0.000 1.040 32 V HN 0.116 nan 8.190 nan 0.000 0.428 33 S N 4.148 119.878 115.700 0.050 0.000 2.498 33 S HA 0.728 5.198 4.470 0.000 0.000 0.317 33 S C -1.062 173.625 174.600 0.146 0.000 1.090 33 S CA -0.473 57.780 58.200 0.088 0.000 1.089 33 S CB 1.254 64.486 63.200 0.054 0.000 0.997 33 S HN 0.793 nan 8.310 nan 0.000 0.470 34 V N 6.083 126.119 119.914 0.205 0.000 2.350 34 V HA 0.434 4.554 4.120 0.000 0.000 0.276 34 V C -0.181 176.021 176.094 0.181 0.000 1.028 34 V CA -0.635 61.779 62.300 0.190 0.000 0.860 34 V CB 1.343 33.265 31.823 0.164 0.000 0.990 34 V HN 0.715 nan 8.190 nan 0.000 0.453 35 V N 6.096 126.080 119.914 0.117 0.000 2.394 35 V HA 0.480 4.600 4.120 0.000 0.000 0.282 35 V C -0.149 175.993 176.094 0.080 0.000 1.031 35 V CA -0.422 61.948 62.300 0.117 0.000 0.881 35 V CB 1.827 33.697 31.823 0.078 0.000 0.982 35 V HN 0.618 nan 8.190 nan 0.000 0.451 36 V N 5.117 125.125 119.914 0.157 0.000 2.443 36 V HA 0.412 4.532 4.120 0.000 0.000 0.293 36 V C 0.222 176.433 176.094 0.196 0.000 1.021 36 V CA -1.221 61.144 62.300 0.108 0.000 0.848 36 V CB 1.391 33.253 31.823 0.065 0.000 0.998 36 V HN 0.933 nan 8.190 nan 0.000 0.424 37 K N 3.805 124.281 120.400 0.127 0.000 3.356 37 K HA -0.262 4.058 4.320 0.000 0.000 0.270 37 K C 1.169 177.917 176.600 0.247 0.000 0.901 37 K CA 0.720 57.100 56.287 0.155 0.000 0.688 37 K CB -1.260 31.324 32.500 0.140 0.000 1.460 37 K HN 1.597 nan 8.250 nan 0.000 0.458 38 G N 0.024 108.901 108.800 0.130 0.000 2.168 38 G HA2 -0.309 3.651 3.960 0.000 0.000 0.263 38 G HA3 -0.309 3.651 3.960 0.000 0.000 0.263 38 G C -0.397 174.433 174.900 -0.116 0.000 0.977 38 G CA 0.770 45.873 45.100 0.005 0.000 0.659 38 G HN 0.639 nan 8.290 nan 0.000 0.533 39 H N 0.236 119.301 119.070 -0.008 0.000 2.481 39 H HA 0.700 5.256 4.556 0.000 0.000 0.333 39 H C 0.414 175.644 175.328 -0.162 0.000 1.066 39 H CA 0.213 56.194 56.048 -0.110 0.000 1.209 39 H CB 1.733 31.439 29.762 -0.092 0.000 1.445 39 H HN 0.548 nan 8.280 nan 0.000 0.488 40 A N 3.913 126.623 122.820 -0.185 0.000 2.274 40 A HA 0.558 4.878 4.320 0.000 0.000 0.309 40 A C -1.097 176.318 177.584 -0.282 0.000 1.226 40 A CA -0.507 51.460 52.037 -0.117 0.000 0.853 40 A CB -0.107 18.848 19.000 -0.074 0.000 1.146 40 A HN 0.577 nan 8.150 nan 0.000 0.518 41 F N 2.101 122.116 119.950 0.109 0.000 2.427 41 F HA 0.364 4.891 4.527 0.000 0.000 0.348 41 F C 0.611 176.465 175.800 0.090 0.000 1.125 41 F CA -0.432 57.653 58.000 0.140 0.000 0.989 41 F CB 1.978 41.167 39.000 0.315 0.000 1.165 41 F HN 0.488 nan 8.300 nan 0.000 0.442 42 K N 2.425 122.917 120.400 0.153 0.000 2.295 42 K HA 0.760 5.080 4.320 0.000 0.000 0.270 42 K C -0.244 176.376 176.600 0.034 0.000 1.011 42 K CA -0.250 56.067 56.287 0.049 0.000 0.953 42 K CB 1.067 33.542 32.500 -0.042 0.000 0.956 42 K HN 0.771 nan 8.250 nan 0.000 0.477 43 A N 1.882 124.677 122.820 -0.042 0.000 2.536 43 A HA 0.433 4.753 4.320 0.000 0.000 0.293 43 A C -1.845 175.626 177.584 -0.187 0.000 1.119 43 A CA -0.905 51.108 52.037 -0.039 0.000 0.654 43 A CB 0.636 19.729 19.000 0.155 0.000 1.291 43 A HN 0.789 nan 8.150 nan 0.000 0.439 44 H N 0.534 119.709 119.070 0.176 0.000 2.504 44 H HA 0.518 5.074 4.556 -0.000 0.000 0.322 44 H C 1.083 176.387 175.328 -0.039 0.000 1.055 44 H CA -0.566 55.518 56.048 0.060 0.000 1.231 44 H CB 1.351 31.172 29.762 0.098 0.000 1.417 44 H HN 0.647 nan 8.280 nan 0.000 0.472 45 R N 2.226 122.667 120.500 -0.098 0.000 2.103 45 R HA -0.224 4.116 4.340 0.000 0.000 0.242 45 R C 2.064 178.376 176.300 0.020 0.000 1.142 45 R CA 1.589 57.524 56.100 -0.275 0.000 0.960 45 R CB -0.260 29.668 30.300 -0.620 0.000 0.858 45 R HN 0.718 nan 8.270 nan 0.000 0.439 46 A N 0.602 123.435 122.820 0.022 0.000 1.883 46 A HA -0.156 4.164 4.320 0.000 0.000 0.217 46 A C 2.380 179.967 177.584 0.005 0.000 1.186 46 A CA 1.775 53.829 52.037 0.029 0.000 0.624 46 A CB -0.611 18.389 19.000 -0.001 0.000 0.822 46 A HN 0.149 nan 8.150 nan 0.000 0.444 47 V N 0.021 119.905 119.914 -0.050 0.000 2.358 47 V HA -0.216 3.904 4.120 0.000 0.000 0.246 47 V C 2.549 178.573 176.094 -0.118 0.000 1.047 47 V CA 1.745 63.924 62.300 -0.202 0.000 1.035 47 V CB -0.746 30.747 31.823 -0.549 0.000 0.658 47 V HN 0.553 nan 8.190 nan 0.000 0.452 48 L N 0.237 121.457 121.223 -0.005 0.000 2.017 48 L HA -0.170 4.170 4.340 0.000 0.000 0.208 48 L C 2.769 179.772 176.870 0.221 0.000 1.073 48 L CA 1.706 56.593 54.840 0.078 0.000 0.745 48 L CB -0.857 41.148 42.059 -0.090 0.000 0.894 48 L HN 0.367 nan 8.230 nan 0.000 0.432 49 A N 0.037 123.007 122.820 0.250 0.000 1.933 49 A HA -0.171 4.149 4.320 0.000 0.000 0.218 49 A C 2.524 180.196 177.584 0.148 0.000 1.175 49 A CA 1.667 53.855 52.037 0.252 0.000 0.628 49 A CB -0.661 18.490 19.000 0.252 0.000 0.814 49 A HN 0.419 nan 8.150 nan 0.000 0.444 50 A N -1.100 121.770 122.820 0.083 0.000 1.978 50 A HA -0.039 4.281 4.320 0.000 0.000 0.220 50 A C 2.227 179.845 177.584 0.057 0.000 1.170 50 A CA 2.090 54.150 52.037 0.039 0.000 0.636 50 A CB -0.419 18.568 19.000 -0.023 0.000 0.810 50 A HN 0.436 nan 8.150 nan 0.000 0.448 51 S N -1.829 113.926 115.700 0.091 0.000 2.540 51 S HA 0.237 4.707 4.470 0.000 0.000 0.222 51 S C 0.503 175.211 174.600 0.181 0.000 1.008 51 S CA 0.388 58.667 58.200 0.132 0.000 0.939 51 S CB 0.215 63.500 63.200 0.142 0.000 0.865 51 S HN 0.467 nan 8.310 nan 0.000 0.499 52 S N 1.339 117.164 115.700 0.208 0.000 2.707 52 S HA 0.336 4.806 4.470 0.000 0.000 0.303 52 S C 0.871 175.567 174.600 0.160 0.000 1.132 52 S CA -0.452 57.879 58.200 0.217 0.000 1.046 52 S CB 1.313 64.752 63.200 0.398 0.000 1.004 52 S HN 0.220 nan 8.310 nan 0.000 0.483 53 S N 4.200 119.950 115.700 0.083 0.000 2.481 53 S HA -0.083 4.387 4.470 0.000 0.000 0.231 53 S C 1.409 176.007 174.600 -0.003 0.000 0.996 53 S CA 0.423 58.645 58.200 0.036 0.000 0.942 53 S CB -0.666 62.538 63.200 0.006 0.000 0.768 53 S HN 0.861 nan 8.310 nan 0.000 0.520 54 Y N 1.332 121.529 120.300 -0.171 0.000 2.184 54 Y HA 0.046 4.596 4.550 -0.000 0.000 0.290 54 Y C 1.657 177.353 175.900 -0.340 0.000 1.129 54 Y CA 1.371 59.278 58.100 -0.321 0.000 1.144 54 Y CB -0.328 37.840 38.460 -0.488 0.000 0.995 54 Y HN 0.218 nan 8.280 nan 0.000 0.513 55 F N 0.389 120.356 119.950 0.029 0.000 2.234 55 F HA -0.063 4.464 4.527 0.000 0.000 0.299 55 F C 2.631 178.271 175.800 -0.266 0.000 1.087 55 F CA 1.478 59.312 58.000 -0.277 0.000 1.340 55 F CB -0.754 38.198 39.000 -0.080 0.000 1.031 55 F HN -0.032 nan 8.300 nan 0.000 0.500 56 R N 0.533 121.102 120.500 0.116 0.000 2.083 56 R HA -0.188 4.152 4.340 0.000 0.000 0.237 56 R C 1.737 178.044 176.300 0.012 0.000 1.137 56 R CA 2.219 58.380 56.100 0.101 0.000 0.951 56 R CB -0.357 29.991 30.300 0.079 0.000 0.851 56 R HN 0.129 nan 8.270 nan 0.000 0.434 57 D N 0.251 120.593 120.400 -0.096 0.000 2.123 57 D HA -0.132 4.508 4.640 0.000 0.000 0.200 57 D C 1.792 177.986 176.300 -0.177 0.000 0.976 57 D CA 0.644 54.561 54.000 -0.137 0.000 0.831 57 D CB -0.238 40.442 40.800 -0.199 0.000 0.974 57 D HN 0.145 nan 8.370 nan 0.000 0.469 58 L N 0.099 121.130 121.223 -0.320 0.000 1.989 58 L HA -0.146 4.194 4.340 0.000 0.000 0.211 58 L C 1.804 178.629 176.870 -0.076 0.000 1.071 58 L CA 1.664 56.315 54.840 -0.314 0.000 0.749 58 L CB -0.700 41.044 42.059 -0.526 0.000 0.890 58 L HN -0.104 nan 8.230 nan 0.000 0.431 59 F N -0.107 119.891 119.950 0.081 0.000 2.407 59 F HA -0.040 4.487 4.527 0.000 0.000 0.299 59 F C 2.226 178.052 175.800 0.043 0.000 1.097 59 F CA 0.453 58.501 58.000 0.080 0.000 1.422 59 F CB -1.352 37.712 39.000 0.106 0.000 1.067 59 F HN 0.242 nan 8.300 nan 0.000 0.539 60 N N 0.416 119.216 118.700 0.167 0.000 2.309 60 N HA -0.145 4.595 4.740 0.000 0.000 0.182 60 N C 0.694 176.245 175.510 0.068 0.000 1.018 60 N CA 1.099 54.205 53.050 0.093 0.000 0.876 60 N CB -0.497 38.015 38.487 0.042 0.000 0.972 60 N HN 0.396 nan 8.380 nan 0.000 0.434 61 N N -1.558 117.178 118.700 0.060 0.000 2.170 61 N HA 0.129 4.869 4.740 0.000 0.000 0.222 61 N C -0.929 174.613 175.510 0.053 0.000 1.218 61 N CA -0.177 52.893 53.050 0.033 0.000 0.889 61 N CB 1.040 39.520 38.487 -0.011 0.000 1.083 61 N HN -0.118 nan 8.380 nan 0.000 0.520 62 S N -0.349 115.413 115.700 0.103 0.000 2.535 62 S HA 0.398 4.868 4.470 0.000 0.000 0.272 62 S C -0.716 173.975 174.600 0.152 0.000 1.149 62 S CA -0.593 57.676 58.200 0.116 0.000 0.888 62 S CB 1.026 64.301 63.200 0.125 0.000 1.110 62 S HN -0.049 nan 8.310 nan 0.000 0.463 63 R N 1.681 122.243 120.500 0.104 0.000 2.472 63 R HA 0.362 4.702 4.340 0.000 0.000 0.279 63 R C 0.068 176.409 176.300 0.069 0.000 0.953 63 R CA -0.104 56.042 56.100 0.076 0.000 1.088 63 R CB -0.025 30.305 30.300 0.049 0.000 1.197 63 R HN 0.615 nan 8.270 nan 0.000 0.536 64 S N 0.577 116.333 115.700 0.094 0.000 2.560 64 S HA 0.133 4.603 4.470 0.000 0.000 0.284 64 S C 1.374 176.021 174.600 0.077 0.000 1.327 64 S CA 0.317 58.567 58.200 0.083 0.000 1.055 64 S CB 1.490 64.750 63.200 0.100 0.000 0.868 64 S HN 0.359 nan 8.310 nan 0.000 0.506 65 A N 3.399 126.250 122.820 0.051 0.000 1.968 65 A HA 0.169 4.489 4.320 0.000 0.000 0.217 65 A C 0.728 178.345 177.584 0.055 0.000 1.169 65 A CA 0.712 52.769 52.037 0.033 0.000 0.638 65 A CB -0.033 18.979 19.000 0.021 0.000 0.812 65 A HN 0.583 nan 8.150 nan 0.000 0.446 66 V N 0.766 120.725 119.914 0.075 0.000 2.513 66 V HA 0.504 4.624 4.120 0.000 0.000 0.299 66 V C -0.378 175.798 176.094 0.136 0.000 1.035 66 V CA -0.592 61.765 62.300 0.095 0.000 0.889 66 V CB 1.454 33.318 31.823 0.068 0.000 0.988 66 V HN 0.405 nan 8.190 nan 0.000 0.440 67 V N 1.523 121.546 119.914 0.181 0.000 2.604 67 V HA 0.716 4.836 4.120 0.000 0.000 0.305 67 V C -0.597 175.590 176.094 0.155 0.000 1.043 67 V CA -0.739 61.678 62.300 0.196 0.000 0.888 67 V CB 1.830 33.832 31.823 0.299 0.000 0.995 67 V HN 0.904 nan 8.190 nan 0.000 0.429 68 E N 4.514 124.786 120.200 0.120 0.000 2.151 68 E HA 0.600 4.950 4.350 0.000 0.000 0.275 68 E C -0.965 175.687 176.600 0.087 0.000 0.936 68 E CA -0.671 55.781 56.400 0.087 0.000 0.777 68 E CB 2.435 32.174 29.700 0.066 0.000 1.108 68 E HN 0.636 nan 8.360 nan 0.000 0.401 69 L N 3.939 125.189 121.223 0.046 0.000 2.439 69 L HA 0.382 4.722 4.340 0.000 0.000 0.261 69 L C -1.742 175.126 176.870 -0.003 0.000 1.153 69 L CA -1.905 52.954 54.840 0.032 0.000 0.808 69 L CB 0.109 42.128 42.059 -0.066 0.000 1.126 69 L HN 0.357 nan 8.230 nan 0.000 0.460 70 P HA 0.126 nan 4.420 nan 0.000 0.276 70 P C 0.051 177.270 177.300 -0.135 0.000 1.261 70 P CA -0.505 62.562 63.100 -0.056 0.000 0.800 70 P CB 0.737 32.424 31.700 -0.021 0.000 1.066 71 A N 0.637 123.401 122.820 -0.094 0.000 2.139 71 A HA -0.125 4.195 4.320 0.000 0.000 0.221 71 A C 2.092 179.592 177.584 -0.140 0.000 1.159 71 A CA 2.035 54.019 52.037 -0.089 0.000 0.662 71 A CB -1.493 17.472 19.000 -0.058 0.000 0.796 71 A HN 0.623 nan 8.150 nan 0.000 0.463 72 A N -0.085 122.599 122.820 -0.227 0.000 1.837 72 A HA 0.005 4.325 4.320 0.000 0.000 0.216 72 A C 1.265 178.720 177.584 -0.215 0.000 1.210 72 A CA 1.456 53.331 52.037 -0.269 0.000 0.632 72 A CB -1.470 17.218 19.000 -0.519 0.000 0.843 72 A HN 0.605 nan 8.150 nan 0.000 0.448 73 V N 1.889 121.638 119.914 -0.274 0.000 2.617 73 V HA 0.084 4.204 4.120 0.000 0.000 0.304 73 V C 0.035 176.088 176.094 -0.069 0.000 1.040 73 V CA 0.211 62.423 62.300 -0.146 0.000 1.149 73 V CB 0.081 31.809 31.823 -0.159 0.000 0.914 73 V HN 0.579 nan 8.190 nan 0.000 0.487 74 Q N 5.615 125.405 119.800 -0.017 0.000 2.297 74 Q HA 0.380 4.720 4.340 0.000 0.000 0.268 74 Q C -1.884 174.143 176.000 0.045 0.000 1.045 74 Q CA -2.188 53.614 55.803 -0.002 0.000 0.861 74 Q CB 1.629 30.358 28.738 -0.015 0.000 1.344 74 Q HN 0.306 nan 8.270 nan 0.000 0.452 75 P HA -0.199 nan 4.420 nan 0.000 0.215 75 P C 1.287 178.660 177.300 0.122 0.000 1.157 75 P CA 1.492 64.656 63.100 0.106 0.000 0.863 75 P CB 0.351 31.942 31.700 -0.182 0.000 0.787 76 Q N -0.211 119.613 119.800 0.041 0.000 2.096 76 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 76 Q C 2.038 178.054 176.000 0.027 0.000 0.982 76 Q CA 2.266 58.095 55.803 0.042 0.000 0.850 76 Q CB -0.500 28.247 28.738 0.016 0.000 0.901 76 Q HN 0.087 nan 8.270 nan 0.000 0.422 77 S N 0.121 115.838 115.700 0.029 0.000 2.368 77 S HA -0.133 4.337 4.470 0.000 0.000 0.225 77 S C 1.423 176.025 174.600 0.004 0.000 1.030 77 S CA 1.132 59.343 58.200 0.018 0.000 0.999 77 S CB -0.473 62.748 63.200 0.034 0.000 0.844 77 S HN 0.499 nan 8.310 nan 0.000 0.459 78 F N 2.732 122.613 119.950 -0.115 0.000 2.134 78 F HA -0.136 4.391 4.527 -0.000 0.000 0.299 78 F C 2.497 178.128 175.800 -0.281 0.000 1.097 78 F CA 1.688 59.573 58.000 -0.193 0.000 1.264 78 F CB -0.697 38.131 39.000 -0.287 0.000 1.001 78 F HN 0.125 nan 8.300 nan 0.000 0.479 79 Q N 0.659 120.262 119.800 -0.327 0.000 2.096 79 Q HA -0.259 4.081 4.340 0.000 0.000 0.204 79 Q C 2.088 177.957 176.000 -0.218 0.000 0.982 79 Q CA 2.259 57.886 55.803 -0.293 0.000 0.850 79 Q CB -0.564 28.196 28.738 0.036 0.000 0.901 79 Q HN 0.613 nan 8.270 nan 0.000 0.422 80 Q N -0.722 118.997 119.800 -0.135 0.000 2.119 80 Q HA -0.103 4.237 4.340 0.000 0.000 0.201 80 Q C 1.921 177.877 176.000 -0.073 0.000 0.972 80 Q CA 1.190 56.952 55.803 -0.068 0.000 0.847 80 Q CB -0.022 28.695 28.738 -0.036 0.000 0.903 80 Q HN 0.434 nan 8.270 nan 0.000 0.433 81 I N 0.554 121.021 120.570 -0.171 0.000 2.252 81 I HA -0.207 3.963 4.170 0.000 0.000 0.245 81 I C 2.300 178.352 176.117 -0.108 0.000 1.102 81 I CA 0.802 62.032 61.300 -0.118 0.000 1.385 81 I CB -0.946 36.958 38.000 -0.159 0.000 1.064 81 I HN 0.258 nan 8.210 nan 0.000 0.414 82 L N 0.549 121.518 121.223 -0.423 0.000 2.012 82 L HA -0.208 4.132 4.340 0.000 0.000 0.210 82 L C 2.759 179.643 176.870 0.023 0.000 1.073 82 L CA 2.061 56.723 54.840 -0.297 0.000 0.748 82 L CB -0.848 40.864 42.059 -0.579 0.000 0.891 82 L HN 0.143 nan 8.230 nan 0.000 0.431 83 S N -1.325 114.362 115.700 -0.022 0.000 2.368 83 S HA -0.257 4.213 4.470 0.000 0.000 0.225 83 S C 2.050 176.721 174.600 0.118 0.000 1.030 83 S CA 1.448 59.678 58.200 0.050 0.000 0.999 83 S CB -0.732 62.480 63.200 0.020 0.000 0.844 83 S HN 0.555 nan 8.310 nan 0.000 0.459 84 F N 2.029 121.978 119.950 -0.001 0.000 2.065 84 F HA -0.184 4.343 4.527 0.000 0.000 0.298 84 F C 2.441 178.261 175.800 0.033 0.000 1.112 84 F CA 1.817 59.823 58.000 0.010 0.000 1.212 84 F CB -0.997 37.995 39.000 -0.014 0.000 0.975 84 F HN 0.307 nan 8.300 nan 0.000 0.476 85 C N -0.452 118.860 119.300 0.021 0.000 2.409 85 C HA -0.205 4.255 4.460 0.000 0.000 0.284 85 C C 2.268 177.110 174.990 -0.247 0.000 1.354 85 C CA 0.962 59.906 59.018 -0.124 0.000 1.787 85 C CB -2.014 25.738 27.740 0.019 0.000 1.900 85 C HN 0.574 nan 8.230 nan 0.000 0.520 86 Y N 0.334 120.544 120.300 -0.150 0.000 2.449 86 Y HA 0.082 4.632 4.550 -0.000 0.000 0.254 86 Y C 2.348 178.163 175.900 -0.143 0.000 1.140 86 Y CA 1.220 59.252 58.100 -0.113 0.000 1.272 86 Y CB 0.015 38.446 38.460 -0.048 0.000 1.114 86 Y HN 0.521 nan 8.280 nan 0.000 0.525 87 T N -7.128 107.375 114.554 -0.086 0.000 3.029 87 T HA 0.342 4.692 4.350 0.000 0.000 0.256 87 T C 1.712 176.297 174.700 -0.192 0.000 0.914 87 T CA 0.494 62.538 62.100 -0.093 0.000 0.880 87 T CB 0.237 69.090 68.868 -0.026 0.000 1.246 87 T HN 0.181 nan 8.240 nan 0.000 0.523 88 G N 2.209 110.746 108.800 -0.439 0.000 2.184 88 G HA2 -0.251 3.709 3.960 0.000 0.000 0.264 88 G HA3 -0.251 3.709 3.960 0.000 0.000 0.264 88 G C 0.050 174.904 174.900 -0.077 0.000 0.975 88 G CA 0.112 44.922 45.100 -0.484 0.000 0.642 88 G HN 0.756 nan 8.290 nan 0.000 0.536 89 R N -0.628 119.891 120.500 0.032 0.000 2.393 89 R HA 0.677 5.017 4.340 0.000 0.000 0.310 89 R C -0.877 175.610 176.300 0.310 0.000 0.968 89 R CA -0.866 55.337 56.100 0.171 0.000 0.867 89 R CB 1.799 32.147 30.300 0.080 0.000 1.124 89 R HN 0.171 nan 8.270 nan 0.000 0.450 90 L N 2.384 123.764 121.223 0.262 0.000 2.319 90 L HA 0.318 4.658 4.340 0.000 0.000 0.281 90 L C -0.171 176.738 176.870 0.065 0.000 1.005 90 L CA -0.159 54.771 54.840 0.150 0.000 0.828 90 L CB 1.702 43.760 42.059 -0.002 0.000 1.227 90 L HN 0.764 nan 8.230 nan 0.000 0.415 91 S N 4.419 120.148 115.700 0.047 0.000 2.632 91 S HA 0.536 5.006 4.470 0.000 0.000 0.267 91 S C 0.244 174.850 174.600 0.010 0.000 1.276 91 S CA -0.725 57.492 58.200 0.028 0.000 0.998 91 S CB 0.771 63.987 63.200 0.026 0.000 0.953 91 S HN 0.742 nan 8.310 nan 0.000 0.547 92 M N 2.373 121.978 119.600 0.009 0.000 2.242 92 M HA 0.260 4.740 4.480 0.000 0.000 0.344 92 M C -0.266 176.035 176.300 0.002 0.000 1.140 92 M CA -0.032 55.270 55.300 0.003 0.000 1.160 92 M CB 0.459 33.062 32.600 0.005 0.000 1.491 92 M HN 0.837 nan 8.290 nan 0.000 0.459 93 N N 4.043 122.742 118.700 -0.002 0.000 2.664 93 N HA 0.223 4.963 4.740 0.000 0.000 0.257 93 N C -1.929 173.580 175.510 -0.001 0.000 1.108 93 N CA -0.337 52.712 53.050 -0.001 0.000 0.822 93 N CB 0.931 39.415 38.487 -0.004 0.000 1.199 93 N HN 0.422 nan 8.380 nan 0.000 0.529 94 V N 2.614 122.528 119.914 0.000 0.000 2.446 94 V HA 0.374 4.494 4.120 0.000 0.000 0.276 94 V C 1.620 177.712 176.094 -0.002 0.000 1.030 94 V CA 0.940 63.239 62.300 -0.001 0.000 1.033 94 V CB 0.358 32.181 31.823 0.001 0.000 0.993 94 V HN 0.902 nan 8.190 nan 0.000 0.477 95 G N 4.245 113.043 108.800 -0.004 0.000 2.284 95 G HA2 -0.192 3.768 3.960 0.000 0.000 0.230 95 G HA3 -0.192 3.768 3.960 0.000 0.000 0.230 95 G C 0.290 175.185 174.900 -0.008 0.000 1.021 95 G CA 0.206 45.303 45.100 -0.006 0.000 0.619 95 G HN 0.639 nan 8.290 nan 0.000 0.510 96 D N 0.091 120.487 120.400 -0.007 0.000 2.650 96 D HA 0.272 4.912 4.640 0.000 0.000 0.265 96 D C 1.695 177.993 176.300 -0.004 0.000 1.339 96 D CA 0.171 54.166 54.000 -0.008 0.000 0.816 96 D CB 0.735 41.530 40.800 -0.008 0.000 1.091 96 D HN 0.397 nan 8.370 nan 0.000 0.483 97 Q N 1.538 121.335 119.800 -0.004 0.000 2.135 97 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 97 Q C 1.354 177.358 176.000 0.006 0.000 0.981 97 Q CA 2.136 57.937 55.803 -0.003 0.000 0.856 97 Q CB 0.098 28.833 28.738 -0.004 0.000 0.902 97 Q HN 0.236 nan 8.270 nan 0.000 0.425 98 D N -0.048 120.356 120.400 0.007 0.000 2.123 98 D HA -0.219 4.421 4.640 0.000 0.000 0.196 98 D C 1.769 178.096 176.300 0.044 0.000 0.992 98 D CA 1.187 55.200 54.000 0.021 0.000 0.833 98 D CB -0.791 40.011 40.800 0.004 0.000 0.954 98 D HN 0.373 nan 8.370 nan 0.000 0.455 99 L N -0.336 120.897 121.223 0.016 0.000 2.017 99 L HA -0.010 4.330 4.340 0.000 0.000 0.208 99 L C 2.298 179.206 176.870 0.063 0.000 1.073 99 L CA 1.201 56.056 54.840 0.025 0.000 0.745 99 L CB -0.904 41.148 42.059 -0.011 0.000 0.894 99 L HN 0.155 nan 8.230 nan 0.000 0.432 100 L N -1.078 120.163 121.223 0.029 0.000 2.012 100 L HA -0.227 4.113 4.340 0.000 0.000 0.210 100 L C 2.324 179.204 176.870 0.016 0.000 1.073 100 L CA 1.979 56.827 54.840 0.014 0.000 0.748 100 L CB -0.580 41.473 42.059 -0.010 0.000 0.891 100 L HN 0.254 nan 8.230 nan 0.000 0.431 101 M N -1.807 117.808 119.600 0.025 0.000 2.132 101 M HA -0.217 4.263 4.480 0.000 0.000 0.263 101 M C 2.391 178.715 176.300 0.039 0.000 1.065 101 M CA 1.624 56.931 55.300 0.011 0.000 1.122 101 M CB -1.393 31.215 32.600 0.013 0.000 1.365 101 M HN 0.378 nan 8.290 nan 0.000 0.411 102 Y N 1.511 121.797 120.300 -0.023 0.000 2.114 102 Y HA -0.269 4.281 4.550 -0.000 0.000 0.282 102 Y C 2.387 178.294 175.900 0.011 0.000 1.165 102 Y CA 2.396 60.491 58.100 -0.008 0.000 1.148 102 Y CB -0.445 38.001 38.460 -0.024 0.000 0.972 102 Y HN 0.250 nan 8.280 nan 0.000 0.504 103 T N 0.249 114.890 114.554 0.145 0.000 2.777 103 T HA -0.166 4.184 4.350 0.000 0.000 0.266 103 T C 2.094 176.812 174.700 0.030 0.000 1.040 103 T CA 1.221 63.370 62.100 0.082 0.000 1.141 103 T CB -0.722 68.194 68.868 0.080 0.000 0.868 103 T HN 0.487 nan 8.240 nan 0.000 0.444 104 A N 1.467 124.278 122.820 -0.014 0.000 1.902 104 A HA 0.101 4.421 4.320 0.000 0.000 0.217 104 A C 2.614 180.149 177.584 -0.082 0.000 1.181 104 A CA 1.869 53.871 52.037 -0.058 0.000 0.623 104 A CB -1.351 17.583 19.000 -0.110 0.000 0.818 104 A HN 0.509 nan 8.150 nan 0.000 0.443 105 G N -1.396 107.339 108.800 -0.109 0.000 2.404 105 G HA2 -0.192 3.768 3.960 0.000 0.000 0.215 105 G HA3 -0.192 3.768 3.960 0.000 0.000 0.215 105 G C 1.468 176.259 174.900 -0.181 0.000 1.174 105 G CA 1.043 46.052 45.100 -0.151 0.000 0.780 105 G HN 0.477 nan 8.290 nan 0.000 0.537 106 F N 1.268 120.998 119.950 -0.367 0.000 2.091 106 F HA -0.032 4.495 4.527 -0.000 0.000 0.299 106 F C 2.191 177.740 175.800 -0.417 0.000 1.103 106 F CA 1.343 59.112 58.000 -0.384 0.000 1.228 106 F CB -0.100 38.674 39.000 -0.376 0.000 0.984 106 F HN 0.007 nan 8.300 nan 0.000 0.477 107 L N 0.560 121.636 121.223 -0.246 0.000 2.650 107 L HA -0.041 4.299 4.340 0.000 0.000 0.235 107 L C 0.480 177.235 176.870 -0.190 0.000 1.149 107 L CA 0.357 54.956 54.840 -0.401 0.000 0.887 107 L CB -1.057 40.901 42.059 -0.169 0.000 1.021 107 L HN 0.298 nan 8.230 nan 0.000 0.441 108 Q N 0.463 120.165 119.800 -0.163 0.000 2.435 108 Q HA -0.204 4.136 4.340 0.000 0.000 0.312 108 Q C -0.224 175.767 176.000 -0.016 0.000 1.333 108 Q CA 0.270 56.024 55.803 -0.082 0.000 0.883 108 Q CB -1.344 27.356 28.738 -0.063 0.000 1.170 108 Q HN 0.369 nan 8.270 nan 0.000 0.443 109 I N 2.128 122.692 120.570 -0.010 0.000 2.460 109 I HA -0.101 4.069 4.170 0.000 0.000 0.297 109 I C 2.057 178.177 176.117 0.004 0.000 1.139 109 I CA 0.859 62.178 61.300 0.031 0.000 1.340 109 I CB -0.124 37.869 38.000 -0.012 0.000 1.444 109 I HN 0.452 nan 8.210 nan 0.000 0.557 110 Q N 4.863 124.690 119.800 0.045 0.000 2.167 110 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 110 Q C 0.413 176.432 176.000 0.033 0.000 0.970 110 Q CA 1.112 56.932 55.803 0.029 0.000 0.855 110 Q CB 0.083 28.846 28.738 0.042 0.000 0.911 110 Q HN 0.551 nan 8.270 nan 0.000 0.438 111 E N 0.516 120.767 120.200 0.084 0.000 2.479 111 E HA 0.170 4.520 4.350 0.000 0.000 0.193 111 E C 1.756 178.379 176.600 0.039 0.000 1.049 111 E CA -0.069 56.393 56.400 0.104 0.000 0.870 111 E CB 0.252 30.077 29.700 0.208 0.000 0.944 111 E HN 0.423 nan 8.360 nan 0.000 0.492 112 I N 0.231 120.734 120.570 -0.112 0.000 2.546 112 I HA -0.106 4.064 4.170 0.000 0.000 0.255 112 I C 0.955 176.981 176.117 -0.153 0.000 1.163 112 I CA 0.473 61.595 61.300 -0.297 0.000 1.457 112 I CB 0.257 37.985 38.000 -0.454 0.000 1.092 112 I HN 0.080 nan 8.210 nan 0.000 0.434 113 M N 0.244 119.792 119.600 -0.087 0.000 2.644 113 M HA 0.300 4.780 4.480 0.000 0.000 0.316 113 M C -0.393 175.891 176.300 -0.026 0.000 1.200 113 M CA -0.341 54.925 55.300 -0.056 0.000 0.944 113 M CB 1.452 34.020 32.600 -0.053 0.000 1.691 113 M HN 0.035 nan 8.290 nan 0.000 0.471 114 E N 1.125 121.314 120.200 -0.018 0.000 2.316 114 E HA 0.700 5.050 4.350 0.000 0.000 0.258 114 E C -1.031 175.566 176.600 -0.005 0.000 0.952 114 E CA -1.134 55.263 56.400 -0.005 0.000 0.818 114 E CB 0.944 30.643 29.700 -0.002 0.000 1.260 114 E HN 0.571 nan 8.360 nan 0.000 0.416 115 K N 0.000 120.400 120.400 0.000 0.000 2.780 115 K HA 0.000 4.320 4.320 0.000 0.000 0.191 115 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 115 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 115 K HN 0.000 nan 8.250 nan 0.000 0.543