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 2q81_1_A DATA FIRST_RESID 1 DATA SEQUENCE SDFPQHSQHV LEQLNQQRQL GLLCDCTFVV DGVHFKAHKA VLAACSEYFK DATA SEQUENCE MLFVDQKDVV HLDISNAAGL GQVLEFMYTA KLSLSPENVD DVLAVATFLQ DATA SEQUENCE MQDIITACHA LKSL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.638 174.600 0.063 0.000 1.055 1 S CA 0.000 58.227 58.200 0.045 0.000 1.107 1 S CB 0.000 63.233 63.200 0.054 0.000 0.593 2 D N -0.350 120.090 120.400 0.068 0.000 2.506 2 D HA 0.393 5.032 4.640 -0.001 0.000 0.272 2 D C 0.939 177.329 176.300 0.151 0.000 1.214 2 D CA -0.711 53.347 54.000 0.097 0.000 1.067 2 D CB 0.715 41.567 40.800 0.086 0.000 1.117 2 D HN 0.388 nan 8.370 nan 0.000 0.578 3 F N 1.367 121.335 119.950 0.029 0.000 2.091 3 F HA -0.130 4.397 4.527 -0.001 0.000 0.299 3 F C -1.214 174.629 175.800 0.073 0.000 1.103 3 F CA 1.562 59.591 58.000 0.048 0.000 1.228 3 F CB -1.325 37.686 39.000 0.019 0.000 0.984 3 F HN 0.342 nan 8.300 nan 0.000 0.477 4 P HA -0.226 nan 4.420 nan 0.000 0.213 4 P C 1.528 178.768 177.300 -0.101 0.000 1.170 4 P CA 2.316 65.371 63.100 -0.075 0.000 0.902 4 P CB -0.172 31.541 31.700 0.020 0.000 0.789 5 Q N -2.060 117.723 119.800 -0.029 0.000 2.050 5 Q HA -0.225 4.114 4.340 -0.001 0.000 0.202 5 Q C 2.388 178.372 176.000 -0.028 0.000 0.980 5 Q CA 1.192 56.984 55.803 -0.020 0.000 0.840 5 Q CB -0.667 28.076 28.738 0.007 0.000 0.898 5 Q HN 0.432 nan 8.270 nan 0.000 0.424 6 H N -0.076 118.937 119.070 -0.096 0.000 2.387 6 H HA -0.031 4.524 4.556 -0.001 0.000 0.299 6 H C 1.806 177.057 175.328 -0.128 0.000 1.090 6 H CA 1.632 57.630 56.048 -0.085 0.000 1.332 6 H CB 0.406 30.135 29.762 -0.055 0.000 1.386 6 H HN 0.149 nan 8.280 nan 0.000 0.516 7 S N 0.545 116.102 115.700 -0.237 0.000 2.387 7 S HA -0.117 4.352 4.470 -0.001 0.000 0.226 7 S C 2.138 176.604 174.600 -0.223 0.000 1.026 7 S CA 0.902 58.900 58.200 -0.337 0.000 0.972 7 S CB -0.092 62.705 63.200 -0.672 0.000 0.814 7 S HN 0.531 nan 8.310 nan 0.000 0.477 8 Q N 0.278 119.974 119.800 -0.174 0.000 2.084 8 Q HA -0.172 4.167 4.340 -0.001 0.000 0.202 8 Q C 2.149 178.088 176.000 -0.102 0.000 0.978 8 Q CA 1.398 57.130 55.803 -0.118 0.000 0.844 8 Q CB -0.321 28.369 28.738 -0.080 0.000 0.898 8 Q HN 0.649 nan 8.270 nan 0.000 0.426 9 H N 0.290 119.243 119.070 -0.195 0.000 2.319 9 H HA -0.123 4.433 4.556 -0.001 0.000 0.299 9 H C 1.970 177.177 175.328 -0.201 0.000 1.092 9 H CA 1.728 57.658 56.048 -0.198 0.000 1.302 9 H CB 0.124 29.733 29.762 -0.255 0.000 1.373 9 H HN 0.085 nan 8.280 nan 0.000 0.497 10 V N 1.351 121.133 119.914 -0.219 0.000 2.295 10 V HA -0.245 3.874 4.120 -0.001 0.000 0.246 10 V C 2.909 178.887 176.094 -0.192 0.000 1.049 10 V CA 1.552 63.727 62.300 -0.208 0.000 1.024 10 V CB -0.764 30.979 31.823 -0.134 0.000 0.648 10 V HN 0.272 nan 8.190 nan 0.000 0.447 11 L N 0.414 121.538 121.223 -0.164 0.000 2.083 11 L HA -0.119 4.221 4.340 -0.001 0.000 0.209 11 L C 2.377 179.196 176.870 -0.086 0.000 1.083 11 L CA 2.118 56.882 54.840 -0.126 0.000 0.752 11 L CB -0.786 41.195 42.059 -0.129 0.000 0.899 11 L HN 0.412 nan 8.230 nan 0.000 0.433 12 E N -0.994 119.127 120.200 -0.132 0.000 2.106 12 E HA -0.201 4.149 4.350 -0.001 0.000 0.192 12 E C 2.066 178.586 176.600 -0.133 0.000 0.984 12 E CA 1.121 57.453 56.400 -0.114 0.000 0.806 12 E CB -0.151 29.472 29.700 -0.127 0.000 0.750 12 E HN 0.470 nan 8.360 nan 0.000 0.458 13 Q N 0.055 119.717 119.800 -0.230 0.000 2.084 13 Q HA -0.097 4.242 4.340 -0.001 0.000 0.202 13 Q C 2.462 178.418 176.000 -0.073 0.000 0.978 13 Q CA 1.219 56.909 55.803 -0.188 0.000 0.844 13 Q CB -0.345 28.235 28.738 -0.264 0.000 0.898 13 Q HN 0.392 nan 8.270 nan 0.000 0.426 14 L N 0.815 122.002 121.223 -0.060 0.000 2.083 14 L HA -0.197 4.142 4.340 -0.001 0.000 0.209 14 L C 2.239 179.229 176.870 0.200 0.000 1.083 14 L CA 1.126 55.974 54.840 0.014 0.000 0.752 14 L CB -0.501 41.501 42.059 -0.094 0.000 0.899 14 L HN 0.236 nan 8.230 nan 0.000 0.433 15 N N 0.029 118.835 118.700 0.177 0.000 2.120 15 N HA -0.209 4.530 4.740 -0.001 0.000 0.188 15 N C 1.903 177.395 175.510 -0.030 0.000 1.024 15 N CA 1.456 54.551 53.050 0.075 0.000 0.852 15 N CB 0.003 38.545 38.487 0.093 0.000 1.003 15 N HN 0.311 nan 8.380 nan 0.000 0.424 16 Q N -0.175 119.615 119.800 -0.016 0.000 2.050 16 Q HA -0.184 4.155 4.340 -0.001 0.000 0.202 16 Q C 2.129 178.120 176.000 -0.015 0.000 0.980 16 Q CA 1.413 57.200 55.803 -0.027 0.000 0.840 16 Q CB -0.208 28.509 28.738 -0.036 0.000 0.898 16 Q HN 0.572 nan 8.270 nan 0.000 0.424 17 Q N 0.362 120.178 119.800 0.026 0.000 2.077 17 Q HA -0.229 4.110 4.340 -0.001 0.000 0.206 17 Q C 2.179 178.181 176.000 0.004 0.000 0.989 17 Q CA 1.545 57.384 55.803 0.059 0.000 0.853 17 Q CB -0.258 28.591 28.738 0.186 0.000 0.907 17 Q HN 0.256 nan 8.270 nan 0.000 0.418 18 R N 0.789 121.272 120.500 -0.027 0.000 2.073 18 R HA -0.205 4.135 4.340 -0.001 0.000 0.234 18 R C 2.100 178.318 176.300 -0.137 0.000 1.134 18 R CA 1.826 57.816 56.100 -0.183 0.000 0.952 18 R CB -0.049 29.937 30.300 -0.522 0.000 0.850 18 R HN 0.358 nan 8.270 nan 0.000 0.433 19 Q N 0.070 119.802 119.800 -0.113 0.000 2.124 19 Q HA -0.114 4.225 4.340 -0.001 0.000 0.202 19 Q C 2.112 178.082 176.000 -0.050 0.000 0.977 19 Q CA 1.377 57.138 55.803 -0.071 0.000 0.850 19 Q CB 0.038 28.743 28.738 -0.054 0.000 0.901 19 Q HN 0.405 nan 8.270 nan 0.000 0.429 20 L N -1.133 120.063 121.223 -0.044 0.000 2.418 20 L HA 0.115 4.455 4.340 -0.001 0.000 0.218 20 L C 1.188 178.036 176.870 -0.037 0.000 1.125 20 L CA 0.413 55.233 54.840 -0.034 0.000 0.835 20 L CB -0.056 41.988 42.059 -0.024 0.000 0.953 20 L HN 0.396 nan 8.230 nan 0.000 0.454 21 G N 0.900 109.671 108.800 -0.048 0.000 2.176 21 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.252 21 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.252 21 G C -0.053 174.818 174.900 -0.048 0.000 1.024 21 G CA 0.033 45.102 45.100 -0.052 0.000 0.755 21 G HN 0.230 nan 8.290 nan 0.000 0.507 22 L N -0.836 120.364 121.223 -0.039 0.000 2.342 22 L HA 0.661 5.000 4.340 -0.001 0.000 0.271 22 L C 1.472 178.336 176.870 -0.010 0.000 1.008 22 L CA -1.154 53.673 54.840 -0.023 0.000 0.818 22 L CB 1.773 43.827 42.059 -0.009 0.000 1.296 22 L HN 0.130 nan 8.230 nan 0.000 0.427 23 L N 0.499 121.720 121.223 -0.004 0.000 4.179 23 L HA -0.276 4.063 4.340 -0.001 0.000 0.418 23 L C -0.136 176.729 176.870 -0.008 0.000 1.168 23 L CA -0.002 54.858 54.840 0.033 0.000 0.972 23 L CB -1.596 40.520 42.059 0.094 0.000 2.005 23 L HN 0.644 nan 8.230 nan 0.000 0.935 24 C N 0.197 119.399 119.300 -0.162 0.000 2.362 24 C HA 0.437 4.896 4.460 -0.001 0.000 0.363 24 C C 1.442 176.308 174.990 -0.207 0.000 1.220 24 C CA 0.487 59.274 59.018 -0.385 0.000 2.379 24 C CB 1.248 28.793 27.740 -0.325 0.000 2.351 24 C HN 0.665 nan 8.230 nan 0.000 0.582 25 D N -1.525 118.745 120.400 -0.215 0.000 2.525 25 D HA 0.185 4.824 4.640 -0.001 0.000 0.231 25 D C -0.147 176.041 176.300 -0.188 0.000 1.216 25 D CA -0.030 53.880 54.000 -0.151 0.000 0.813 25 D CB -0.112 40.620 40.800 -0.113 0.000 1.108 25 D HN 0.671 nan 8.370 nan 0.000 0.524 26 C N -0.551 118.628 119.300 -0.203 0.000 2.783 26 C HA 0.872 5.331 4.460 -0.001 0.000 0.312 26 C C -0.566 174.327 174.990 -0.162 0.000 1.182 26 C CA -0.491 58.381 59.018 -0.243 0.000 1.432 26 C CB 1.237 28.741 27.740 -0.393 0.000 1.933 26 C HN 0.095 nan 8.230 nan 0.000 0.473 27 T N 2.870 117.312 114.554 -0.186 0.000 2.824 27 T HA 0.623 4.972 4.350 -0.001 0.000 0.282 27 T C -0.992 173.619 174.700 -0.149 0.000 0.993 27 T CA 0.057 62.121 62.100 -0.061 0.000 0.967 27 T CB 0.674 69.527 68.868 -0.026 0.000 0.960 27 T HN 0.538 nan 8.240 nan 0.000 0.441 28 F N 1.938 121.965 119.950 0.128 0.000 2.415 28 F HA 0.540 5.066 4.527 -0.001 0.000 0.348 28 F C 0.107 175.974 175.800 0.113 0.000 1.119 28 F CA -0.924 57.173 58.000 0.162 0.000 1.069 28 F CB 1.382 40.534 39.000 0.253 0.000 1.124 28 F HN 0.167 nan 8.300 nan 0.000 0.472 29 V N 4.939 124.942 119.914 0.149 0.000 2.334 29 V HA 0.573 4.693 4.120 -0.001 0.000 0.281 29 V C -0.743 175.439 176.094 0.147 0.000 1.016 29 V CA -0.688 61.600 62.300 -0.019 0.000 0.832 29 V CB 1.492 33.152 31.823 -0.271 0.000 0.999 29 V HN 0.551 nan 8.190 nan 0.000 0.439 30 V N 4.149 124.194 119.914 0.220 0.000 2.777 30 V HA 0.480 4.600 4.120 -0.001 0.000 0.306 30 V C -0.356 175.855 176.094 0.195 0.000 1.112 30 V CA -0.431 62.000 62.300 0.218 0.000 0.917 30 V CB 1.924 33.906 31.823 0.265 0.000 1.018 30 V HN 0.942 nan 8.190 nan 0.000 0.426 31 D N 4.681 125.160 120.400 0.133 0.000 2.811 31 D HA -0.191 4.449 4.640 -0.001 0.000 0.231 31 D C 1.174 177.532 176.300 0.097 0.000 1.157 31 D CA 2.014 56.077 54.000 0.105 0.000 0.716 31 D CB -1.223 39.643 40.800 0.110 0.000 1.077 31 D HN 1.811 nan 8.370 nan 0.000 0.428 32 G N -2.326 106.538 108.800 0.107 0.000 2.179 32 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.260 32 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.260 32 G C 0.362 175.341 174.900 0.132 0.000 0.977 32 G CA 0.320 45.486 45.100 0.110 0.000 0.641 32 G HN 0.620 nan 8.290 nan 0.000 0.533 33 V N 1.845 121.823 119.914 0.107 0.000 2.427 33 V HA 0.450 4.569 4.120 -0.001 0.000 0.286 33 V C 0.327 176.428 176.094 0.012 0.000 1.034 33 V CA -0.836 61.441 62.300 -0.038 0.000 0.893 33 V CB 1.414 33.091 31.823 -0.243 0.000 0.982 33 V HN 0.361 nan 8.190 nan 0.000 0.452 34 H N 4.467 123.367 119.070 -0.283 0.000 2.552 34 H HA 0.415 4.971 4.556 -0.001 0.000 0.311 34 H C -1.283 173.874 175.328 -0.285 0.000 1.071 34 H CA -0.350 55.608 56.048 -0.151 0.000 1.307 34 H CB 1.057 30.774 29.762 -0.075 0.000 1.416 34 H HN 0.478 nan 8.280 nan 0.000 0.464 35 F N 2.828 122.902 119.950 0.207 0.000 2.426 35 F HA 0.294 4.820 4.527 -0.000 0.000 0.348 35 F C 0.431 176.335 175.800 0.173 0.000 1.124 35 F CA -0.873 57.231 58.000 0.173 0.000 1.008 35 F CB 1.296 40.406 39.000 0.183 0.000 1.139 35 F HN 0.249 nan 8.300 nan 0.000 0.452 36 K N 2.791 123.331 120.400 0.232 0.000 2.130 36 K HA 0.900 5.220 4.320 -0.001 0.000 0.268 36 K C -0.462 176.176 176.600 0.063 0.000 0.983 36 K CA -0.688 55.661 56.287 0.103 0.000 0.893 36 K CB 1.955 34.454 32.500 -0.000 0.000 1.066 36 K HN 0.748 nan 8.250 nan 0.000 0.450 37 A N 1.904 124.729 122.820 0.008 0.000 2.515 37 A HA 0.515 4.835 4.320 -0.001 0.000 0.299 37 A C -1.779 175.718 177.584 -0.146 0.000 1.179 37 A CA -0.852 51.203 52.037 0.031 0.000 0.656 37 A CB 0.783 19.953 19.000 0.282 0.000 1.306 37 A HN 0.789 nan 8.150 nan 0.000 0.459 38 H N 0.586 119.763 119.070 0.178 0.000 2.511 38 H HA 0.436 4.991 4.556 -0.001 0.000 0.328 38 H C 0.638 175.932 175.328 -0.056 0.000 1.044 38 H CA -0.560 55.516 56.048 0.046 0.000 1.212 38 H CB 1.727 31.547 29.762 0.097 0.000 1.428 38 H HN 0.646 nan 8.280 nan 0.000 0.483 39 K N 2.130 122.431 120.400 -0.165 0.000 2.103 39 K HA -0.180 4.139 4.320 -0.001 0.000 0.207 39 K C 2.012 178.557 176.600 -0.090 0.000 1.048 39 K CA 1.349 57.378 56.287 -0.430 0.000 0.930 39 K CB -0.002 31.957 32.500 -0.900 0.000 0.716 39 K HN 0.649 nan 8.250 nan 0.000 0.444 40 A N 1.051 123.858 122.820 -0.022 0.000 1.908 40 A HA -0.136 4.183 4.320 -0.001 0.000 0.218 40 A C 2.379 179.978 177.584 0.025 0.000 1.181 40 A CA 1.518 53.568 52.037 0.020 0.000 0.627 40 A CB -0.630 18.374 19.000 0.007 0.000 0.818 40 A HN 0.083 nan 8.150 nan 0.000 0.445 41 V N -0.483 119.432 119.914 0.002 0.000 2.358 41 V HA -0.199 3.921 4.120 -0.001 0.000 0.246 41 V C 2.478 178.558 176.094 -0.023 0.000 1.047 41 V CA 1.734 63.977 62.300 -0.096 0.000 1.035 41 V CB -0.720 30.925 31.823 -0.297 0.000 0.658 41 V HN 0.465 nan 8.190 nan 0.000 0.452 42 L N 0.505 121.769 121.223 0.069 0.000 2.046 42 L HA -0.074 4.266 4.340 -0.001 0.000 0.208 42 L C 2.580 179.636 176.870 0.310 0.000 1.077 42 L CA 2.249 57.188 54.840 0.165 0.000 0.747 42 L CB -1.179 40.877 42.059 -0.004 0.000 0.896 42 L HN 0.289 nan 8.230 nan 0.000 0.432 43 A N -0.917 122.079 122.820 0.293 0.000 1.969 43 A HA -0.040 4.279 4.320 -0.001 0.000 0.218 43 A C 2.453 180.136 177.584 0.164 0.000 1.169 43 A CA 1.365 53.567 52.037 0.276 0.000 0.635 43 A CB -0.748 18.408 19.000 0.261 0.000 0.810 43 A HN 0.361 nan 8.150 nan 0.000 0.445 44 A N -1.360 121.524 122.820 0.107 0.000 2.015 44 A HA -0.110 4.210 4.320 -0.001 0.000 0.219 44 A C 2.093 179.719 177.584 0.071 0.000 1.163 44 A CA 1.708 53.782 52.037 0.063 0.000 0.646 44 A CB -0.831 18.177 19.000 0.012 0.000 0.806 44 A HN 0.596 nan 8.150 nan 0.000 0.448 45 C N -1.773 117.585 119.300 0.098 0.000 2.611 45 C HA 0.388 4.848 4.460 -0.001 0.000 0.282 45 C C 1.316 176.386 174.990 0.132 0.000 1.321 45 C CA 0.464 59.548 59.018 0.110 0.000 1.747 45 C CB -0.459 27.349 27.740 0.113 0.000 2.124 45 C HN 0.467 nan 8.230 nan 0.000 0.531 46 S N 0.199 116.002 115.700 0.172 0.000 2.647 46 S HA 0.291 4.760 4.470 -0.001 0.000 0.300 46 S C 0.519 175.193 174.600 0.124 0.000 1.129 46 S CA -0.274 58.006 58.200 0.133 0.000 1.029 46 S CB 0.752 64.051 63.200 0.165 0.000 1.007 46 S HN 0.251 nan 8.310 nan 0.000 0.484 47 E N 2.888 123.128 120.200 0.066 0.000 2.110 47 E HA -0.133 4.216 4.350 -0.001 0.000 0.193 47 E C 1.203 177.820 176.600 0.028 0.000 0.988 47 E CA 1.290 57.720 56.400 0.049 0.000 0.804 47 E CB -0.330 29.390 29.700 0.032 0.000 0.745 47 E HN 0.895 nan 8.360 nan 0.000 0.458 48 Y N 0.344 120.581 120.300 -0.104 0.000 2.097 48 Y HA -0.280 4.269 4.550 -0.001 0.000 0.282 48 Y C 2.083 177.910 175.900 -0.121 0.000 1.152 48 Y CA 1.724 59.726 58.100 -0.162 0.000 1.136 48 Y CB -0.426 37.842 38.460 -0.320 0.000 0.975 48 Y HN -0.068 nan 8.280 nan 0.000 0.498 49 F N 0.742 120.688 119.950 -0.007 0.000 2.186 49 F HA -0.106 4.421 4.527 -0.001 0.000 0.299 49 F C 2.489 178.208 175.800 -0.135 0.000 1.090 49 F CA 1.657 59.566 58.000 -0.152 0.000 1.307 49 F CB -0.981 38.093 39.000 0.123 0.000 1.019 49 F HN 0.034 nan 8.300 nan 0.000 0.489 50 K N 0.192 120.700 120.400 0.179 0.000 2.020 50 K HA -0.230 4.089 4.320 -0.001 0.000 0.212 50 K C 2.035 178.653 176.600 0.030 0.000 1.050 50 K CA 1.972 58.337 56.287 0.130 0.000 0.929 50 K CB -0.227 32.330 32.500 0.096 0.000 0.714 50 K HN 0.186 nan 8.250 nan 0.000 0.443 51 M N 0.378 119.931 119.600 -0.079 0.000 2.319 51 M HA -0.087 4.392 4.480 -0.001 0.000 0.265 51 M C 2.074 178.253 176.300 -0.201 0.000 1.068 51 M CA 0.564 55.789 55.300 -0.124 0.000 1.118 51 M CB -0.100 32.416 32.600 -0.139 0.000 1.395 51 M HN 0.220 nan 8.290 nan 0.000 0.435 52 L N 0.114 121.113 121.223 -0.372 0.000 2.005 52 L HA -0.085 4.255 4.340 -0.001 0.000 0.207 52 L C 1.899 178.670 176.870 -0.166 0.000 1.072 52 L CA 2.086 56.683 54.840 -0.405 0.000 0.744 52 L CB -0.606 41.048 42.059 -0.674 0.000 0.895 52 L HN 0.065 nan 8.230 nan 0.000 0.433 53 F N -1.258 118.711 119.950 0.031 0.000 2.234 53 F HA -0.011 4.515 4.527 -0.001 0.000 0.296 53 F C 2.291 178.099 175.800 0.014 0.000 1.089 53 F CA 1.086 59.107 58.000 0.035 0.000 1.343 53 F CB -1.014 38.017 39.000 0.051 0.000 1.040 53 F HN -0.095 nan 8.300 nan 0.000 0.498 54 V N -0.487 119.533 119.914 0.178 0.000 2.331 54 V HA -0.141 3.979 4.120 -0.001 0.000 0.242 54 V C 1.442 177.567 176.094 0.051 0.000 1.034 54 V CA 1.775 64.134 62.300 0.099 0.000 1.027 54 V CB -0.325 31.544 31.823 0.076 0.000 0.667 54 V HN 0.191 nan 8.190 nan 0.000 0.457 55 D N -1.005 119.405 120.400 0.017 0.000 2.369 55 D HA 0.138 4.778 4.640 -0.001 0.000 0.211 55 D C 0.421 176.710 176.300 -0.019 0.000 1.077 55 D CA 0.067 54.063 54.000 -0.006 0.000 0.842 55 D CB 0.598 41.383 40.800 -0.024 0.000 0.947 55 D HN 0.277 nan 8.370 nan 0.000 0.509 56 Q N 0.522 120.311 119.800 -0.019 0.000 2.475 56 Q HA -0.210 4.129 4.340 -0.001 0.000 0.280 56 Q C -0.173 175.794 176.000 -0.055 0.000 1.234 56 Q CA 0.721 56.511 55.803 -0.021 0.000 0.873 56 Q CB -1.691 27.051 28.738 0.007 0.000 1.256 56 Q HN 0.349 nan 8.270 nan 0.000 0.475 57 K N 0.377 120.710 120.400 -0.112 0.000 2.182 57 K HA 0.419 4.739 4.320 -0.001 0.000 0.262 57 K C -0.310 176.187 176.600 -0.172 0.000 0.957 57 K CA -0.221 55.990 56.287 -0.126 0.000 0.842 57 K CB 1.090 33.513 32.500 -0.129 0.000 1.099 57 K HN 0.035 nan 8.250 nan 0.000 0.438 58 D N 2.539 122.871 120.400 -0.114 0.000 2.723 58 D HA -0.137 4.502 4.640 -0.001 0.000 0.236 58 D C 0.588 176.921 176.300 0.055 0.000 1.138 58 D CA 0.825 54.756 54.000 -0.115 0.000 0.676 58 D CB -0.841 39.852 40.800 -0.179 0.000 1.069 58 D HN 0.403 nan 8.370 nan 0.000 0.430 59 V N -1.008 118.937 119.914 0.052 0.000 2.343 59 V HA -0.259 3.861 4.120 -0.001 0.000 0.247 59 V C 2.557 178.754 176.094 0.173 0.000 1.051 59 V CA 1.653 64.025 62.300 0.121 0.000 1.036 59 V CB -0.388 31.478 31.823 0.072 0.000 0.654 59 V HN 0.367 nan 8.190 nan 0.000 0.451 60 V N -0.245 119.755 119.914 0.144 0.000 2.759 60 V HA -0.223 3.896 4.120 -0.001 0.000 0.256 60 V C 2.246 178.401 176.094 0.101 0.000 1.080 60 V CA 1.636 64.008 62.300 0.119 0.000 1.101 60 V CB -1.143 30.741 31.823 0.101 0.000 0.698 60 V HN 0.674 nan 8.190 nan 0.000 0.477 61 H N -0.571 118.456 119.070 -0.072 0.000 2.518 61 H HA -0.054 4.501 4.556 -0.001 0.000 0.289 61 H C 2.219 177.141 175.328 -0.675 0.000 1.051 61 H CA 0.812 56.667 56.048 -0.320 0.000 1.280 61 H CB 0.072 29.690 29.762 -0.239 0.000 1.380 61 H HN 0.366 nan 8.280 nan 0.000 0.566 62 L N 1.214 122.334 121.223 -0.171 0.000 2.189 62 L HA -0.210 4.129 4.340 -0.001 0.000 0.214 62 L C 2.012 178.768 176.870 -0.190 0.000 1.097 62 L CA 1.258 56.025 54.840 -0.121 0.000 0.764 62 L CB -0.290 41.898 42.059 0.215 0.000 0.900 62 L HN 0.394 nan 8.230 nan 0.000 0.436 63 D N -0.257 120.030 120.400 -0.187 0.000 2.378 63 D HA -0.162 4.477 4.640 -0.001 0.000 0.227 63 D C 1.761 177.931 176.300 -0.216 0.000 1.012 63 D CA 0.770 54.688 54.000 -0.138 0.000 0.905 63 D CB -0.379 40.366 40.800 -0.091 0.000 0.895 63 D HN 0.386 nan 8.370 nan 0.000 0.532 64 I N 0.154 120.463 120.570 -0.436 0.000 2.928 64 I HA -0.081 4.089 4.170 -0.001 0.000 0.266 64 I C 0.617 176.638 176.117 -0.160 0.000 1.234 64 I CA 0.095 61.153 61.300 -0.405 0.000 1.483 64 I CB -0.209 37.370 38.000 -0.702 0.000 1.097 64 I HN -0.157 nan 8.210 nan 0.000 0.455 65 S N 2.091 117.738 115.700 -0.088 0.000 2.560 65 S HA 0.102 4.571 4.470 -0.001 0.000 0.284 65 S C -0.035 174.598 174.600 0.055 0.000 1.327 65 S CA -0.238 58.019 58.200 0.096 0.000 1.055 65 S CB 0.192 63.474 63.200 0.137 0.000 0.868 65 S HN 0.503 nan 8.310 nan 0.000 0.506 66 N N -0.306 118.428 118.700 0.056 0.000 2.357 66 N HA 0.668 5.408 4.740 -0.001 0.000 0.284 66 N C 0.289 175.848 175.510 0.081 0.000 1.236 66 N CA -0.596 52.492 53.050 0.064 0.000 0.774 66 N CB 0.877 39.388 38.487 0.040 0.000 1.534 66 N HN 0.336 nan 8.380 nan 0.000 0.478 67 A N 0.645 123.561 122.820 0.160 0.000 1.898 67 A HA 0.072 4.391 4.320 -0.001 0.000 0.216 67 A C 2.112 179.822 177.584 0.211 0.000 1.181 67 A CA 1.947 54.169 52.037 0.309 0.000 0.620 67 A CB -1.507 17.704 19.000 0.353 0.000 0.819 67 A HN 0.870 nan 8.150 nan 0.000 0.442 68 A N -0.436 122.459 122.820 0.125 0.000 1.883 68 A HA 0.080 4.399 4.320 -0.001 0.000 0.217 68 A C 2.426 180.021 177.584 0.018 0.000 1.186 68 A CA 2.102 54.187 52.037 0.079 0.000 0.624 68 A CB -1.430 17.600 19.000 0.050 0.000 0.822 68 A HN 0.726 nan 8.150 nan 0.000 0.444 69 G N -0.532 108.259 108.800 -0.016 0.000 2.404 69 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.215 69 G HA3 -0.087 3.872 3.960 -0.001 0.000 0.215 69 G C 1.494 176.316 174.900 -0.129 0.000 1.174 69 G CA 1.133 46.195 45.100 -0.062 0.000 0.780 69 G HN 0.465 nan 8.290 nan 0.000 0.537 70 L N 1.692 122.793 121.223 -0.203 0.000 2.056 70 L HA 0.168 4.507 4.340 -0.001 0.000 0.207 70 L C 2.823 179.387 176.870 -0.510 0.000 1.078 70 L CA 2.164 56.761 54.840 -0.405 0.000 0.749 70 L CB -1.018 40.684 42.059 -0.595 0.000 0.901 70 L HN 0.181 nan 8.230 nan 0.000 0.433 71 G N -1.162 107.365 108.800 -0.454 0.000 2.513 71 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.219 71 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.219 71 G C 1.445 176.337 174.900 -0.013 0.000 1.160 71 G CA 0.815 45.851 45.100 -0.107 0.000 0.767 71 G HN 0.444 nan 8.290 nan 0.000 0.571 72 Q N -0.055 119.734 119.800 -0.018 0.000 2.083 72 Q HA 0.021 4.361 4.340 -0.001 0.000 0.198 72 Q C 3.028 179.054 176.000 0.043 0.000 0.969 72 Q CA 0.775 56.592 55.803 0.023 0.000 0.838 72 Q CB -0.761 27.974 28.738 -0.005 0.000 0.900 72 Q HN 0.398 nan 8.270 nan 0.000 0.436 73 V N 1.478 121.378 119.914 -0.022 0.000 2.332 73 V HA -0.261 3.859 4.120 -0.001 0.000 0.248 73 V C 2.429 178.600 176.094 0.128 0.000 1.055 73 V CA 1.488 63.796 62.300 0.013 0.000 1.038 73 V CB -0.598 31.176 31.823 -0.081 0.000 0.651 73 V HN 0.255 nan 8.190 nan 0.000 0.450 74 L N -0.755 120.511 121.223 0.073 0.000 2.027 74 L HA -0.132 4.207 4.340 -0.001 0.000 0.206 74 L C 2.732 179.769 176.870 0.279 0.000 1.074 74 L CA 1.349 56.302 54.840 0.189 0.000 0.745 74 L CB -0.778 41.338 42.059 0.096 0.000 0.898 74 L HN 0.277 nan 8.230 nan 0.000 0.433 75 E N 0.051 120.362 120.200 0.185 0.000 2.070 75 E HA -0.284 4.066 4.350 -0.001 0.000 0.197 75 E C 2.034 178.756 176.600 0.203 0.000 1.004 75 E CA 1.646 58.151 56.400 0.176 0.000 0.805 75 E CB -0.499 29.281 29.700 0.133 0.000 0.744 75 E HN 0.392 nan 8.360 nan 0.000 0.451 76 F N 1.031 121.024 119.950 0.072 0.000 2.095 76 F HA -0.200 4.327 4.527 -0.001 0.000 0.298 76 F C 2.479 178.310 175.800 0.052 0.000 1.104 76 F CA 1.552 59.581 58.000 0.048 0.000 1.232 76 F CB -0.266 38.744 39.000 0.016 0.000 0.987 76 F HN -0.051 nan 8.300 nan 0.000 0.475 77 M N -1.355 118.338 119.600 0.155 0.000 2.106 77 M HA -0.285 4.194 4.480 -0.001 0.000 0.259 77 M C 1.853 178.026 176.300 -0.211 0.000 1.068 77 M CA 1.979 57.256 55.300 -0.039 0.000 1.100 77 M CB -0.692 31.912 32.600 0.007 0.000 1.351 77 M HN 0.216 nan 8.290 nan 0.000 0.404 78 Y N -1.041 119.224 120.300 -0.059 0.000 2.503 78 Y HA -0.017 4.532 4.550 -0.001 0.000 0.278 78 Y C 2.558 178.397 175.900 -0.102 0.000 1.111 78 Y CA 1.275 59.340 58.100 -0.059 0.000 1.270 78 Y CB 0.151 38.611 38.460 0.000 0.000 1.063 78 Y HN 0.350 nan 8.280 nan 0.000 0.548 79 T N -5.176 109.378 114.554 -0.000 0.000 2.986 79 T HA 0.510 4.859 4.350 -0.001 0.000 0.264 79 T C 1.310 175.916 174.700 -0.157 0.000 0.964 79 T CA 0.283 62.355 62.100 -0.047 0.000 0.895 79 T CB 0.200 69.074 68.868 0.010 0.000 1.163 79 T HN 0.199 nan 8.240 nan 0.000 0.517 80 A N 0.406 123.003 122.820 -0.371 0.000 2.899 80 A HA -0.170 4.150 4.320 -0.001 0.000 0.257 80 A C 0.197 177.652 177.584 -0.216 0.000 1.335 80 A CA 1.578 53.252 52.037 -0.604 0.000 0.924 80 A CB -2.494 16.289 19.000 -0.361 0.000 1.105 80 A HN 0.666 nan 8.150 nan 0.000 0.765 81 K N -1.286 119.101 120.400 -0.021 0.000 2.375 81 K HA 0.856 5.176 4.320 -0.001 0.000 0.249 81 K C -0.464 176.274 176.600 0.230 0.000 0.942 81 K CA -0.610 55.759 56.287 0.136 0.000 0.806 81 K CB 1.808 34.347 32.500 0.065 0.000 1.227 81 K HN 0.308 nan 8.250 nan 0.000 0.430 82 L N 0.715 122.060 121.223 0.204 0.000 2.323 82 L HA 0.513 4.852 4.340 -0.001 0.000 0.265 82 L C -0.664 176.255 176.870 0.082 0.000 1.012 82 L CA -0.793 54.133 54.840 0.142 0.000 0.820 82 L CB 2.367 44.481 42.059 0.092 0.000 1.334 82 L HN 0.594 nan 8.230 nan 0.000 0.427 83 S N 2.483 118.219 115.700 0.059 0.000 2.406 83 S HA 0.540 5.009 4.470 -0.001 0.000 0.224 83 S C -0.440 174.174 174.600 0.024 0.000 1.426 83 S CA -0.661 57.562 58.200 0.039 0.000 1.179 83 S CB 0.051 63.275 63.200 0.039 0.000 1.042 83 S HN 0.321 nan 8.310 nan 0.000 0.479 84 L N 2.778 124.009 121.223 0.013 0.000 2.395 84 L HA 0.665 5.005 4.340 -0.001 0.000 0.269 84 L C 0.618 177.488 176.870 0.001 0.000 1.133 84 L CA -0.225 54.613 54.840 -0.003 0.000 0.812 84 L CB 1.138 43.187 42.059 -0.018 0.000 1.125 84 L HN 0.734 nan 8.230 nan 0.000 0.452 85 S N 0.480 116.178 115.700 -0.004 0.000 2.579 85 S HA 0.485 4.955 4.470 -0.001 0.000 0.272 85 S C -2.454 172.141 174.600 -0.007 0.000 1.141 85 S CA -1.264 56.935 58.200 -0.001 0.000 0.843 85 S CB 2.039 65.242 63.200 0.004 0.000 1.122 85 S HN 0.279 nan 8.310 nan 0.000 0.468 86 P HA -0.072 nan 4.420 nan 0.000 0.218 86 P C 0.762 178.057 177.300 -0.009 0.000 1.146 86 P CA 1.322 64.417 63.100 -0.008 0.000 0.813 86 P CB 0.032 31.729 31.700 -0.004 0.000 0.778 87 E N -0.438 119.760 120.200 -0.004 0.000 2.107 87 E HA -0.131 4.219 4.350 -0.001 0.000 0.191 87 E C 1.497 178.095 176.600 -0.004 0.000 0.982 87 E CA 1.247 57.646 56.400 -0.002 0.000 0.809 87 E CB -0.746 28.956 29.700 0.004 0.000 0.756 87 E HN 0.439 nan 8.360 nan 0.000 0.459 88 N N -0.375 118.322 118.700 -0.006 0.000 2.254 88 N HA -0.062 4.677 4.740 -0.001 0.000 0.190 88 N C 1.482 176.976 175.510 -0.026 0.000 1.107 88 N CA 0.841 53.886 53.050 -0.008 0.000 0.869 88 N CB -0.252 38.236 38.487 0.002 0.000 0.983 88 N HN 0.174 nan 8.380 nan 0.000 0.487 89 V N -1.290 118.604 119.914 -0.035 0.000 2.332 89 V HA -0.200 3.919 4.120 -0.001 0.000 0.248 89 V C 1.549 177.598 176.094 -0.076 0.000 1.055 89 V CA 2.038 64.303 62.300 -0.058 0.000 1.038 89 V CB -0.653 31.133 31.823 -0.060 0.000 0.651 89 V HN 0.023 nan 8.190 nan 0.000 0.450 90 D N 0.467 120.830 120.400 -0.060 0.000 2.117 90 D HA -0.137 4.503 4.640 -0.001 0.000 0.198 90 D C 1.975 178.241 176.300 -0.056 0.000 0.982 90 D CA 1.716 55.678 54.000 -0.063 0.000 0.828 90 D CB -0.396 40.378 40.800 -0.044 0.000 0.967 90 D HN 0.466 nan 8.370 nan 0.000 0.464 91 D N 0.273 120.650 120.400 -0.039 0.000 2.117 91 D HA -0.103 4.537 4.640 -0.001 0.000 0.197 91 D C 2.299 178.572 176.300 -0.045 0.000 0.987 91 D CA 0.451 54.434 54.000 -0.029 0.000 0.829 91 D CB -0.206 40.587 40.800 -0.012 0.000 0.961 91 D HN 0.060 nan 8.370 nan 0.000 0.460 92 V N 0.885 120.762 119.914 -0.062 0.000 2.358 92 V HA -0.194 3.925 4.120 -0.001 0.000 0.246 92 V C 2.456 178.479 176.094 -0.118 0.000 1.047 92 V CA 0.951 63.197 62.300 -0.089 0.000 1.035 92 V CB -0.470 31.300 31.823 -0.089 0.000 0.658 92 V HN 0.141 nan 8.190 nan 0.000 0.452 93 L N 1.050 122.198 121.223 -0.125 0.000 2.012 93 L HA -0.157 4.183 4.340 -0.001 0.000 0.210 93 L C 2.482 179.285 176.870 -0.110 0.000 1.073 93 L CA 2.445 57.194 54.840 -0.153 0.000 0.748 93 L CB -1.031 40.910 42.059 -0.196 0.000 0.891 93 L HN 0.240 nan 8.230 nan 0.000 0.431 94 A N -1.262 121.517 122.820 -0.068 0.000 1.883 94 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 94 A C 2.253 179.860 177.584 0.037 0.000 1.186 94 A CA 2.241 54.269 52.037 -0.016 0.000 0.624 94 A CB -1.148 17.848 19.000 -0.007 0.000 0.822 94 A HN 0.321 nan 8.150 nan 0.000 0.444 95 V N -0.225 119.683 119.914 -0.010 0.000 2.307 95 V HA -0.213 3.906 4.120 -0.001 0.000 0.245 95 V C 3.049 178.908 176.094 -0.391 0.000 1.045 95 V CA 1.917 64.161 62.300 -0.094 0.000 1.024 95 V CB -1.317 30.441 31.823 -0.109 0.000 0.651 95 V HN 0.613 nan 8.190 nan 0.000 0.449 96 A N -0.218 122.436 122.820 -0.276 0.000 1.972 96 A HA -0.215 4.105 4.320 -0.001 0.000 0.219 96 A C 2.378 179.802 177.584 -0.267 0.000 1.169 96 A CA 2.430 54.290 52.037 -0.295 0.000 0.635 96 A CB -0.909 17.950 19.000 -0.234 0.000 0.810 96 A HN 0.521 nan 8.150 nan 0.000 0.446 97 T N 0.166 114.615 114.554 -0.176 0.000 2.674 97 T HA -0.157 4.192 4.350 -0.001 0.000 0.265 97 T C 1.606 176.249 174.700 -0.095 0.000 1.039 97 T CA 1.825 63.867 62.100 -0.097 0.000 1.150 97 T CB -0.538 68.312 68.868 -0.030 0.000 0.864 97 T HN 0.770 nan 8.240 nan 0.000 0.427 98 F N 1.483 121.320 119.950 -0.188 0.000 2.325 98 F HA 0.214 4.741 4.527 -0.001 0.000 0.299 98 F C 1.670 177.253 175.800 -0.363 0.000 1.090 98 F CA 0.681 58.530 58.000 -0.251 0.000 1.392 98 F CB -0.902 37.919 39.000 -0.300 0.000 1.053 98 F HN 0.028 nan 8.300 nan 0.000 0.521 99 L N 0.742 121.320 121.223 -1.076 0.000 2.551 99 L HA -0.019 4.320 4.340 -0.001 0.000 0.228 99 L C 0.636 177.303 176.870 -0.338 0.000 1.153 99 L CA 0.580 54.912 54.840 -0.847 0.000 0.851 99 L CB -1.083 40.431 42.059 -0.909 0.000 0.959 99 L HN 0.308 nan 8.230 nan 0.000 0.451 100 Q N -0.296 119.367 119.800 -0.228 0.000 2.463 100 Q HA -0.207 4.132 4.340 -0.001 0.000 0.299 100 Q C -0.189 175.754 176.000 -0.094 0.000 1.353 100 Q CA 0.639 56.380 55.803 -0.104 0.000 0.828 100 Q CB -1.545 27.171 28.738 -0.036 0.000 1.157 100 Q HN 0.498 nan 8.270 nan 0.000 0.436 101 M N 0.742 120.260 119.600 -0.137 0.000 2.208 101 M HA 0.111 4.591 4.480 -0.001 0.000 0.352 101 M C 1.044 177.269 176.300 -0.126 0.000 1.137 101 M CA -0.311 54.918 55.300 -0.117 0.000 1.091 101 M CB 1.075 33.582 32.600 -0.156 0.000 1.309 101 M HN 0.107 nan 8.290 nan 0.000 0.408 102 Q N 1.615 121.372 119.800 -0.071 0.000 2.084 102 Q HA -0.181 4.158 4.340 -0.001 0.000 0.202 102 Q C 1.073 177.025 176.000 -0.079 0.000 0.978 102 Q CA 2.065 57.836 55.803 -0.054 0.000 0.844 102 Q CB 0.162 28.889 28.738 -0.018 0.000 0.898 102 Q HN 0.572 nan 8.270 nan 0.000 0.426 103 D N -0.655 119.686 120.400 -0.099 0.000 2.178 103 D HA -0.098 4.542 4.640 -0.001 0.000 0.202 103 D C 1.784 177.910 176.300 -0.291 0.000 0.974 103 D CA 0.962 54.886 54.000 -0.127 0.000 0.841 103 D CB 0.023 40.823 40.800 0.000 0.000 0.953 103 D HN 0.379 nan 8.370 nan 0.000 0.478 104 I N 0.431 120.732 120.570 -0.448 0.000 2.333 104 I HA -0.155 4.014 4.170 -0.001 0.000 0.246 104 I C 2.366 178.336 176.117 -0.245 0.000 1.106 104 I CA 0.410 61.437 61.300 -0.455 0.000 1.411 104 I CB -0.087 37.602 38.000 -0.518 0.000 1.082 104 I HN -0.093 nan 8.210 nan 0.000 0.420 105 I N 0.779 121.240 120.570 -0.182 0.000 2.151 105 I HA -0.341 3.829 4.170 -0.001 0.000 0.243 105 I C 2.570 178.680 176.117 -0.012 0.000 1.080 105 I CA 1.807 63.047 61.300 -0.099 0.000 1.339 105 I CB -0.632 37.347 38.000 -0.035 0.000 1.039 105 I HN 0.245 nan 8.210 nan 0.000 0.409 106 T N 0.540 115.092 114.554 -0.003 0.000 2.708 106 T HA -0.152 4.197 4.350 -0.001 0.000 0.266 106 T C 2.054 176.764 174.700 0.017 0.000 1.037 106 T CA 1.431 63.555 62.100 0.041 0.000 1.146 106 T CB -0.370 68.502 68.868 0.008 0.000 0.865 106 T HN 0.495 nan 8.240 nan 0.000 0.435 107 A N 0.636 123.426 122.820 -0.049 0.000 1.908 107 A HA -0.145 4.175 4.320 -0.001 0.000 0.218 107 A C 2.710 180.261 177.584 -0.054 0.000 1.181 107 A CA 1.621 53.627 52.037 -0.051 0.000 0.627 107 A CB -1.349 17.596 19.000 -0.093 0.000 0.818 107 A HN 0.640 nan 8.150 nan 0.000 0.445 108 C N -1.514 117.725 119.300 -0.102 0.000 2.432 108 C HA -0.083 4.376 4.460 -0.001 0.000 0.277 108 C C 2.611 177.524 174.990 -0.128 0.000 1.249 108 C CA 0.983 59.915 59.018 -0.143 0.000 1.725 108 C CB -1.544 26.057 27.740 -0.231 0.000 2.028 108 C HN 0.657 nan 8.230 nan 0.000 0.477 109 H N 0.664 119.708 119.070 -0.044 0.000 2.389 109 H HA -0.053 4.502 4.556 -0.001 0.000 0.299 109 H C 2.441 177.754 175.328 -0.025 0.000 1.081 109 H CA 1.766 57.795 56.048 -0.033 0.000 1.345 109 H CB -0.626 29.117 29.762 -0.032 0.000 1.393 109 H HN 0.502 nan 8.280 nan 0.000 0.520 110 A N 1.130 124.004 122.820 0.090 0.000 1.908 110 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 110 A C 2.630 180.229 177.584 0.026 0.000 1.181 110 A CA 1.480 53.544 52.037 0.045 0.000 0.627 110 A CB -0.936 18.080 19.000 0.027 0.000 0.818 110 A HN 0.374 nan 8.150 nan 0.000 0.445 111 L N -0.707 120.522 121.223 0.009 0.000 2.056 111 L HA -0.142 4.197 4.340 -0.001 0.000 0.207 111 L C 2.394 179.266 176.870 0.004 0.000 1.078 111 L CA 1.851 56.692 54.840 0.001 0.000 0.749 111 L CB -0.263 41.788 42.059 -0.014 0.000 0.901 111 L HN 0.311 nan 8.230 nan 0.000 0.433 112 K N -0.345 120.057 120.400 0.004 0.000 2.209 112 K HA -0.127 4.193 4.320 -0.001 0.000 0.204 112 K C 1.984 178.600 176.600 0.027 0.000 1.048 112 K CA 1.475 57.768 56.287 0.011 0.000 0.940 112 K CB -0.196 32.310 32.500 0.009 0.000 0.729 112 K HN 0.513 nan 8.250 nan 0.000 0.451 113 S N 0.336 116.058 115.700 0.036 0.000 2.555 113 S HA 0.030 4.500 4.470 -0.001 0.000 0.230 113 S C 0.880 175.491 174.600 0.017 0.000 0.978 113 S CA 0.153 58.371 58.200 0.029 0.000 0.934 113 S CB -0.305 62.913 63.200 0.030 0.000 0.766 113 S HN 0.059 nan 8.310 nan 0.000 0.533 114 L N 0.000 121.231 121.223 0.014 0.000 2.949 114 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 114 L CA 0.000 54.846 54.840 0.009 0.000 0.813 114 L CB 0.000 42.064 42.059 0.009 0.000 0.961 114 L HN 0.000 nan 8.230 nan 0.000 0.502