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 2p6a_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLECDGKVNI cCKKQFFVSF KDIGWNDWII APSGYHANYc EGEcPSHIAG DATA SEQUENCE TSGSSLSFHS TVINHYRMRG HSPFANLKSC cVPTKLRPMS MLYYDDGQNI DATA SEQUENCE IKKDIQNMIV EEcGcS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 L N -1.335 119.884 121.223 -0.007 0.000 3.041 2 L HA 0.864 5.205 4.340 0.002 0.000 0.278 2 L C -1.770 175.090 176.870 -0.016 0.000 1.051 2 L CA -0.613 54.218 54.840 -0.014 0.000 0.957 2 L CB 1.981 44.028 42.059 -0.021 0.000 1.538 2 L HN 0.776 nan 8.230 nan 0.000 0.393 3 E N 0.107 120.295 120.200 -0.020 0.000 2.317 3 E HA 0.233 4.584 4.350 0.002 0.000 0.270 3 E C -0.810 175.773 176.600 -0.027 0.000 0.899 3 E CA -0.194 56.193 56.400 -0.022 0.000 0.814 3 E CB 1.207 30.897 29.700 -0.017 0.000 1.296 3 E HN 0.584 nan 8.360 nan 0.000 0.404 4 C N 5.858 125.136 119.300 -0.036 0.000 3.297 4 C HA 0.277 4.738 4.460 0.002 0.000 0.533 4 C C -0.568 174.404 174.990 -0.030 0.000 1.228 4 C CA -0.420 58.572 59.018 -0.044 0.000 1.402 4 C CB -2.008 25.689 27.740 -0.071 0.000 1.728 4 C HN 0.427 nan 8.230 nan 0.000 0.637 5 D N 0.891 121.278 120.400 -0.023 0.000 2.268 5 D HA 0.618 5.259 4.640 0.002 0.000 0.249 5 D C 0.817 177.107 176.300 -0.016 0.000 1.008 5 D CA 1.072 55.062 54.000 -0.017 0.000 0.939 5 D CB 1.371 42.162 40.800 -0.014 0.000 1.170 5 D HN 0.716 nan 8.370 nan 0.000 0.468 6 G N -0.446 108.346 108.800 -0.013 0.000 2.752 6 G HA2 -0.126 3.835 3.960 0.002 0.000 0.234 6 G HA3 -0.126 3.835 3.960 0.002 0.000 0.234 6 G C 0.571 175.462 174.900 -0.014 0.000 1.367 6 G CA 0.312 45.405 45.100 -0.012 0.000 0.879 6 G HN 0.748 nan 8.290 nan 0.000 0.563 7 K N -0.724 119.668 120.400 -0.012 0.000 2.630 7 K HA 0.609 4.930 4.320 0.002 0.000 0.204 7 K C 1.565 178.156 176.600 -0.015 0.000 1.024 7 K CA 1.132 57.411 56.287 -0.013 0.000 1.157 7 K CB -0.415 32.079 32.500 -0.010 0.000 0.899 7 K HN 2.191 nan 8.250 nan 0.000 0.501 8 V N 2.481 122.384 119.914 -0.018 0.000 2.790 8 V HA -0.074 4.047 4.120 0.002 0.000 0.304 8 V C 0.776 176.855 176.094 -0.024 0.000 1.142 8 V CA 1.286 63.573 62.300 -0.021 0.000 1.282 8 V CB 0.416 32.223 31.823 -0.027 0.000 0.877 8 V HN 0.816 nan 8.190 nan 0.000 0.504 9 N N 4.581 123.269 118.700 -0.022 0.000 2.299 9 N HA 0.179 4.920 4.740 0.002 0.000 0.246 9 N C -0.269 175.228 175.510 -0.022 0.000 1.254 9 N CA -0.124 52.913 53.050 -0.021 0.000 0.879 9 N CB 0.611 39.089 38.487 -0.015 0.000 1.214 9 N HN 0.674 nan 8.380 nan 0.000 0.510 10 I N -2.975 117.580 120.570 -0.026 0.000 3.540 10 I HA 0.436 4.607 4.170 0.002 0.000 0.288 10 I C 1.500 177.596 176.117 -0.035 0.000 1.169 10 I CA -1.101 60.185 61.300 -0.023 0.000 1.038 10 I CB 0.026 38.015 38.000 -0.017 0.000 1.338 10 I HN -0.133 nan 8.210 nan 0.000 0.507 11 c N 2.269 120.852 118.600 -0.028 0.000 2.438 11 c HA 0.037 4.608 4.570 0.002 0.000 0.309 11 c C 1.643 175.700 174.090 -0.055 0.000 1.523 11 c CA -0.349 55.959 56.329 -0.035 0.000 1.686 11 c CB -3.132 39.368 42.510 -0.016 0.000 1.530 11 c HN 0.822 nan 8.230 nan 0.000 0.607 12 C N 1.615 120.878 119.300 -0.061 0.000 2.740 12 C HA 0.118 4.579 4.460 0.002 0.000 0.399 12 C C 0.612 175.530 174.990 -0.121 0.000 1.257 12 C CA -0.472 58.502 59.018 -0.074 0.000 1.844 12 C CB -0.290 27.409 27.740 -0.068 0.000 2.682 12 C HN 0.761 nan 8.230 nan 0.000 0.661 13 K N 1.556 121.893 120.400 -0.105 0.000 2.266 13 K HA 0.562 4.883 4.320 0.002 0.000 0.274 13 K C -0.036 176.474 176.600 -0.150 0.000 1.090 13 K CA -0.230 55.974 56.287 -0.137 0.000 0.925 13 K CB 0.581 33.048 32.500 -0.054 0.000 1.225 13 K HN 0.950 nan 8.250 nan 0.000 0.458 14 K N 3.933 124.150 120.400 -0.305 0.000 2.349 14 K HA 0.044 4.365 4.320 0.002 0.000 0.288 14 K C 0.026 176.686 176.600 0.101 0.000 1.058 14 K CA -0.484 55.713 56.287 -0.150 0.000 0.953 14 K CB 0.676 33.044 32.500 -0.219 0.000 0.997 14 K HN 0.812 nan 8.250 nan 0.000 0.477 15 Q N 1.265 121.140 119.800 0.125 0.000 2.369 15 Q HA 0.270 4.611 4.340 0.002 0.000 0.295 15 Q C -1.049 175.191 176.000 0.400 0.000 1.075 15 Q CA 0.360 56.280 55.803 0.196 0.000 0.941 15 Q CB 0.128 28.918 28.738 0.087 0.000 1.260 15 Q HN 0.664 nan 8.270 nan 0.000 0.417 16 F N 4.787 124.845 119.950 0.179 0.000 2.639 16 F HA 0.384 4.912 4.527 0.002 0.000 0.326 16 F C -2.552 173.287 175.800 0.065 0.000 1.150 16 F CA -1.611 56.468 58.000 0.133 0.000 1.057 16 F CB 0.889 39.918 39.000 0.047 0.000 1.300 16 F HN 0.550 nan 8.300 nan 0.000 0.486 17 F N 6.898 126.824 119.950 -0.041 0.000 2.411 17 F HA 0.736 5.264 4.527 0.002 0.000 0.352 17 F C -1.205 174.121 175.800 -0.790 0.000 1.123 17 F CA -0.683 57.000 58.000 -0.528 0.000 1.044 17 F CB 1.191 40.005 39.000 -0.311 0.000 1.135 17 F HN 0.281 nan 8.300 nan 0.000 0.461 18 V N 4.910 124.035 119.914 -1.315 0.000 2.435 18 V HA 0.361 4.482 4.120 0.002 0.000 0.290 18 V C -0.185 175.471 176.094 -0.731 0.000 1.030 18 V CA -0.766 60.981 62.300 -0.922 0.000 0.881 18 V CB 1.393 32.691 31.823 -0.875 0.000 0.983 18 V HN 0.768 nan 8.190 nan 0.000 0.445 19 S N 3.664 119.158 115.700 -0.343 0.000 2.429 19 S HA 0.465 4.936 4.470 0.002 0.000 0.302 19 S C 0.733 175.153 174.600 -0.300 0.000 1.115 19 S CA -0.541 57.494 58.200 -0.275 0.000 1.095 19 S CB 0.287 63.468 63.200 -0.031 0.000 0.987 19 S HN 0.485 nan 8.310 nan 0.000 0.474 20 F N 3.249 123.125 119.950 -0.125 0.000 2.250 20 F HA -0.051 4.477 4.527 0.002 0.000 0.301 20 F C 2.596 178.325 175.800 -0.119 0.000 1.077 20 F CA 0.583 58.480 58.000 -0.170 0.000 1.348 20 F CB 0.012 38.931 39.000 -0.135 0.000 1.040 20 F HN 0.520 nan 8.300 nan 0.000 0.509 21 K N 0.884 121.331 120.400 0.079 0.000 2.026 21 K HA -0.199 4.122 4.320 0.002 0.000 0.208 21 K C 1.105 177.709 176.600 0.007 0.000 1.048 21 K CA 1.844 58.163 56.287 0.052 0.000 0.929 21 K CB -0.503 32.023 32.500 0.043 0.000 0.713 21 K HN 0.153 nan 8.250 nan 0.000 0.439 22 D N 0.165 120.546 120.400 -0.032 0.000 2.392 22 D HA -0.052 4.589 4.640 0.002 0.000 0.228 22 D C 1.457 177.707 176.300 -0.082 0.000 1.003 22 D CA 0.489 54.464 54.000 -0.042 0.000 0.917 22 D CB 0.229 41.005 40.800 -0.039 0.000 0.890 22 D HN 0.312 nan 8.370 nan 0.000 0.532 23 I N -2.146 118.341 120.570 -0.138 0.000 4.607 23 I HA 0.166 4.337 4.170 0.002 0.000 0.324 23 I C 1.109 177.127 176.117 -0.165 0.000 1.279 23 I CA 0.456 61.610 61.300 -0.243 0.000 1.286 23 I CB 0.876 38.548 38.000 -0.547 0.000 1.265 23 I HN 0.088 nan 8.210 nan 0.000 0.446 24 G N 0.189 108.959 108.800 -0.050 0.000 2.168 24 G HA2 -0.215 3.746 3.960 0.002 0.000 0.197 24 G HA3 -0.215 3.746 3.960 0.002 0.000 0.197 24 G C 0.163 175.276 174.900 0.355 0.000 0.997 24 G CA 0.032 45.213 45.100 0.135 0.000 0.658 24 G HN 0.277 nan 8.290 nan 0.000 0.513 25 W N 1.303 122.682 121.300 0.132 0.000 3.292 25 W HA 0.197 4.858 4.660 0.002 0.000 0.263 25 W C 1.569 177.931 176.519 -0.262 0.000 1.318 25 W CA -0.591 56.711 57.345 -0.073 0.000 1.663 25 W CB -1.270 27.978 29.460 -0.353 0.000 1.114 25 W HN 0.566 nan 8.180 nan 0.000 0.706 26 N N 1.522 120.312 118.700 0.150 0.000 2.106 26 N HA -0.282 4.459 4.740 0.002 0.000 0.200 26 N C 1.386 176.924 175.510 0.047 0.000 1.014 26 N CA 2.827 55.938 53.050 0.101 0.000 0.891 26 N CB -0.167 38.390 38.487 0.116 0.000 1.069 26 N HN -0.089 nan 8.380 nan 0.000 0.490 27 D N -0.993 119.490 120.400 0.138 0.000 2.162 27 D HA -0.089 4.552 4.640 0.002 0.000 0.203 27 D C 1.567 178.030 176.300 0.272 0.000 0.967 27 D CA 1.058 55.175 54.000 0.194 0.000 0.840 27 D CB -0.350 40.582 40.800 0.219 0.000 0.972 27 D HN 0.671 nan 8.370 nan 0.000 0.482 28 W N 0.494 121.883 121.300 0.147 0.000 3.003 28 W HA 0.199 4.860 4.660 0.002 0.000 0.257 28 W C -0.219 176.306 176.519 0.010 0.000 1.308 28 W CA -0.315 57.128 57.345 0.164 0.000 1.529 28 W CB -0.209 29.302 29.460 0.086 0.000 1.115 28 W HN -0.252 nan 8.180 nan 0.000 0.659 29 I N 1.799 121.961 120.570 -0.680 0.000 2.396 29 I HA 0.096 4.267 4.170 0.002 0.000 0.292 29 I C 1.219 177.140 176.117 -0.327 0.000 0.999 29 I CA -1.373 59.528 61.300 -0.664 0.000 1.310 29 I CB 0.643 38.032 38.000 -1.020 0.000 1.404 29 I HN -0.284 nan 8.210 nan 0.000 0.496 30 I N 4.071 124.467 120.570 -0.289 0.000 4.097 30 I HA 0.174 4.345 4.170 0.002 0.000 0.198 30 I C 1.204 177.259 176.117 -0.103 0.000 1.006 30 I CA 0.831 62.016 61.300 -0.190 0.000 1.446 30 I CB -0.645 37.223 38.000 -0.220 0.000 1.316 30 I HN 0.663 nan 8.210 nan 0.000 0.425 31 A N 0.757 123.535 122.820 -0.070 0.000 2.298 31 A HA 0.637 4.959 4.320 0.002 0.000 0.302 31 A C -2.363 175.196 177.584 -0.042 0.000 1.177 31 A CA -0.990 51.041 52.037 -0.011 0.000 0.912 31 A CB -0.448 18.560 19.000 0.013 0.000 1.331 31 A HN 0.331 nan 8.150 nan 0.000 0.504 32 P HA 0.182 nan 4.420 nan 0.000 0.241 32 P C 0.627 178.076 177.300 0.248 0.000 1.780 32 P CA 0.610 63.774 63.100 0.106 0.000 1.111 32 P CB 0.522 32.270 31.700 0.081 0.000 1.852 33 S N 2.132 117.981 115.700 0.249 0.000 2.370 33 S HA -0.311 4.160 4.470 0.002 0.000 0.329 33 S C 1.018 175.671 174.600 0.088 0.000 1.217 33 S CA 1.766 60.105 58.200 0.232 0.000 1.989 33 S CB -2.188 61.094 63.200 0.137 0.000 2.298 33 S HN 0.599 nan 8.310 nan 0.000 0.555 34 G N 0.124 108.835 108.800 -0.148 0.000 2.894 34 G HA2 0.667 4.628 3.960 0.002 0.000 0.164 34 G HA3 0.667 4.628 3.960 0.002 0.000 0.164 34 G C -0.564 173.903 174.900 -0.721 0.000 1.180 34 G CA 0.190 44.886 45.100 -0.672 0.000 0.997 34 G HN 2.106 nan 8.290 nan 0.000 0.572 35 Y N -1.318 117.712 120.300 -2.115 0.000 2.953 35 Y HA 0.204 4.755 4.550 0.002 0.000 0.407 35 Y C -2.136 172.731 175.900 -1.722 0.000 0.970 35 Y CA -1.445 55.749 58.100 -1.510 0.000 1.701 35 Y CB -0.734 37.370 38.460 -0.594 0.000 1.813 35 Y HN 0.848 nan 8.280 nan 0.000 0.611 36 H N 1.879 120.234 119.070 -1.191 0.000 2.517 36 H HA 0.813 5.371 4.556 0.002 0.000 0.317 36 H C 0.455 175.027 175.328 -1.261 0.000 1.080 36 H CA 0.009 55.479 56.048 -0.963 0.000 1.301 36 H CB 1.964 31.543 29.762 -0.305 0.000 1.425 36 H HN 0.881 nan 8.280 nan 0.000 0.471 37 A N 3.270 125.485 122.820 -1.008 0.000 2.211 37 A HA 0.089 4.410 4.320 0.002 0.000 0.208 37 A C 0.625 178.134 177.584 -0.125 0.000 1.250 37 A CA -0.007 51.694 52.037 -0.559 0.000 0.935 37 A CB -0.090 18.638 19.000 -0.454 0.000 0.982 37 A HN 0.925 nan 8.150 nan 0.000 0.490 38 N N -0.655 118.045 118.700 -0.000 0.000 4.403 38 N HA -0.270 4.472 4.740 0.002 0.000 0.268 38 N C 0.099 175.991 175.510 0.637 0.000 0.885 38 N CA 1.864 55.183 53.050 0.448 0.000 1.067 38 N CB -1.194 37.463 38.487 0.283 0.000 0.764 38 N HN 1.301 nan 8.380 nan 0.000 0.634 39 Y N -5.310 115.052 120.300 0.103 0.000 2.981 39 Y HA 0.590 5.141 4.550 0.002 0.000 0.359 39 Y C -1.463 174.469 175.900 0.054 0.000 1.359 39 Y CA -1.682 56.467 58.100 0.081 0.000 1.105 39 Y CB 0.310 38.832 38.460 0.104 0.000 1.840 39 Y HN 0.815 nan 8.280 nan 0.000 0.426 40 c N 1.429 120.019 118.600 -0.016 0.000 2.456 40 c HA 0.843 5.414 4.570 0.002 0.000 0.325 40 c C -0.711 173.290 174.090 -0.148 0.000 1.217 40 c CA -0.130 56.125 56.329 -0.124 0.000 1.687 40 c CB 0.877 43.382 42.510 -0.008 0.000 2.270 40 c HN 0.739 nan 8.230 nan 0.000 0.499 41 E N 1.015 121.104 120.200 -0.184 0.000 2.388 41 E HA 0.611 4.962 4.350 0.002 0.000 0.289 41 E C -0.665 175.881 176.600 -0.090 0.000 0.944 41 E CA 0.141 56.466 56.400 -0.125 0.000 0.792 41 E CB 1.097 30.676 29.700 -0.201 0.000 1.239 41 E HN 1.386 nan 8.360 nan 0.000 0.412 42 G N 2.431 111.206 108.800 -0.043 0.000 2.350 42 G HA2 0.206 4.167 3.960 0.002 0.000 0.305 42 G HA3 0.206 4.167 3.960 0.002 0.000 0.305 42 G C -1.442 173.450 174.900 -0.012 0.000 1.479 42 G CA -0.646 44.435 45.100 -0.031 0.000 0.949 42 G HN 0.623 nan 8.290 nan 0.000 0.651 43 E N -0.801 119.395 120.200 -0.008 0.000 2.384 43 E HA 0.333 4.684 4.350 0.002 0.000 0.266 43 E C -0.366 176.236 176.600 0.002 0.000 1.012 43 E CA -0.278 56.122 56.400 0.000 0.000 0.901 43 E CB 0.610 30.310 29.700 0.000 0.000 0.967 43 E HN 0.427 nan 8.360 nan 0.000 0.435 44 c N 7.955 126.561 118.600 0.009 0.000 2.376 44 c HA 0.361 4.932 4.570 0.002 0.000 0.341 44 c C -1.571 172.527 174.090 0.012 0.000 1.106 44 c CA -1.261 55.075 56.329 0.012 0.000 1.631 44 c CB -0.789 41.732 42.510 0.018 0.000 1.649 44 c HN 0.681 nan 8.230 nan 0.000 0.456 45 P HA 0.321 nan 4.420 nan 0.000 0.341 45 P C 0.735 178.039 177.300 0.007 0.000 1.349 45 P CA 0.147 63.252 63.100 0.008 0.000 0.830 45 P CB 0.388 32.090 31.700 0.004 0.000 1.986 46 S N -1.480 114.223 115.700 0.005 0.000 2.582 46 S HA 0.053 4.524 4.470 0.002 0.000 0.159 46 S C 2.107 176.710 174.600 0.004 0.000 0.918 46 S CA 0.853 59.056 58.200 0.006 0.000 1.287 46 S CB -2.281 60.921 63.200 0.004 0.000 0.667 46 S HN 0.626 nan 8.310 nan 0.000 0.462 47 H N 0.217 119.288 119.070 0.002 0.000 2.601 47 H HA 0.444 5.001 4.556 0.002 0.000 0.289 47 H C 1.252 176.577 175.328 -0.004 0.000 1.102 47 H CA 1.208 57.256 56.048 -0.001 0.000 1.214 47 H CB -1.027 28.734 29.762 -0.001 0.000 1.306 47 H HN 0.567 nan 8.280 nan 0.000 0.635 48 I N -2.142 118.426 120.570 -0.002 0.000 4.916 48 I HA 0.195 4.366 4.170 0.002 0.000 0.335 48 I C 2.498 178.615 176.117 0.000 0.000 1.274 48 I CA 0.868 62.167 61.300 -0.002 0.000 1.365 48 I CB 0.478 38.478 38.000 -0.001 0.000 1.395 48 I HN 0.393 nan 8.210 nan 0.000 0.485 49 A N 0.918 123.738 122.820 0.001 0.000 1.968 49 A HA 0.086 4.407 4.320 0.002 0.000 0.217 49 A C 2.209 179.797 177.584 0.007 0.000 1.169 49 A CA 1.731 53.772 52.037 0.007 0.000 0.638 49 A CB -0.907 18.098 19.000 0.010 0.000 0.812 49 A HN 0.408 nan 8.150 nan 0.000 0.446 50 G N -1.695 107.100 108.800 -0.009 0.000 2.683 50 G HA2 0.079 4.040 3.960 0.002 0.000 0.213 50 G HA3 0.079 4.040 3.960 0.002 0.000 0.213 50 G C 1.274 176.172 174.900 -0.004 0.000 1.142 50 G CA 1.237 46.327 45.100 -0.018 0.000 0.793 50 G HN 0.413 nan 8.290 nan 0.000 0.534 51 T N 0.500 115.052 114.554 -0.003 0.000 3.067 51 T HA -0.011 4.340 4.350 0.002 0.000 0.261 51 T C 2.506 177.211 174.700 0.008 0.000 1.110 51 T CA 0.945 63.046 62.100 0.002 0.000 1.113 51 T CB -0.001 68.866 68.868 -0.002 0.000 0.917 51 T HN 0.305 nan 8.240 nan 0.000 0.499 52 S N 0.850 116.556 115.700 0.011 0.000 2.414 52 S HA -0.260 4.212 4.470 0.002 0.000 0.241 52 S C 2.197 176.806 174.600 0.014 0.000 1.079 52 S CA 2.491 60.698 58.200 0.013 0.000 1.087 52 S CB -0.842 62.369 63.200 0.019 0.000 0.927 52 S HN 0.879 nan 8.310 nan 0.000 0.456 53 G N -0.171 108.642 108.800 0.021 0.000 2.299 53 G HA2 -0.320 3.641 3.960 0.002 0.000 0.237 53 G HA3 -0.320 3.641 3.960 0.002 0.000 0.237 53 G C 0.487 175.403 174.900 0.027 0.000 1.027 53 G CA 1.026 46.140 45.100 0.022 0.000 0.619 53 G HN 1.701 nan 8.290 nan 0.000 0.513 54 S N 0.860 116.576 115.700 0.027 0.000 2.576 54 S HA 0.454 4.925 4.470 0.002 0.000 0.272 54 S C 2.150 176.772 174.600 0.036 0.000 1.352 54 S CA 1.043 59.259 58.200 0.027 0.000 1.021 54 S CB 1.192 64.408 63.200 0.027 0.000 0.887 54 S HN 1.966 nan 8.310 nan 0.000 0.542 55 S N 3.569 119.285 115.700 0.027 0.000 2.380 55 S HA -0.210 4.262 4.470 0.002 0.000 0.229 55 S C 1.640 176.266 174.600 0.044 0.000 1.050 55 S CA 1.788 60.003 58.200 0.024 0.000 1.100 55 S CB -1.324 61.881 63.200 0.008 0.000 0.984 55 S HN 0.746 nan 8.310 nan 0.000 0.434 56 L N 1.899 123.147 121.223 0.043 0.000 2.821 56 L HA 0.045 4.386 4.340 0.002 0.000 0.254 56 L C 1.919 178.855 176.870 0.110 0.000 1.151 56 L CA 0.023 54.901 54.840 0.065 0.000 0.937 56 L CB -0.671 41.420 42.059 0.053 0.000 1.141 56 L HN 0.420 nan 8.230 nan 0.000 0.425 57 S N -0.045 115.724 115.700 0.115 0.000 2.315 57 S HA -0.131 4.340 4.470 0.002 0.000 0.211 57 S C 1.655 176.354 174.600 0.164 0.000 1.029 57 S CA 0.557 58.824 58.200 0.112 0.000 0.956 57 S CB -0.425 62.823 63.200 0.080 0.000 0.918 57 S HN 0.499 nan 8.310 nan 0.000 0.470 58 F N 2.786 122.752 119.950 0.028 0.000 2.063 58 F HA -0.318 4.210 4.527 0.002 0.000 0.298 58 F C 2.578 178.397 175.800 0.031 0.000 1.109 58 F CA 2.261 60.270 58.000 0.014 0.000 1.212 58 F CB -0.390 38.617 39.000 0.013 0.000 0.973 58 F HN 0.353 nan 8.300 nan 0.000 0.480 59 H N -0.437 118.956 119.070 0.537 0.000 2.290 59 H HA -0.204 4.353 4.556 0.002 0.000 0.298 59 H C 2.549 177.928 175.328 0.086 0.000 1.087 59 H CA 1.800 58.047 56.048 0.330 0.000 1.291 59 H CB -0.560 29.299 29.762 0.162 0.000 1.369 59 H HN 0.449 nan 8.280 nan 0.000 0.492 60 S N -0.540 115.274 115.700 0.190 0.000 2.380 60 S HA -0.181 4.290 4.470 0.002 0.000 0.229 60 S C 2.167 176.728 174.600 -0.066 0.000 1.043 60 S CA 2.214 60.447 58.200 0.055 0.000 1.038 60 S CB -0.544 62.703 63.200 0.079 0.000 0.872 60 S HN 0.590 nan 8.310 nan 0.000 0.456 61 T N 1.185 115.683 114.554 -0.094 0.000 2.652 61 T HA -0.085 4.266 4.350 0.002 0.000 0.267 61 T C 1.713 176.268 174.700 -0.241 0.000 1.039 61 T CA 1.481 63.473 62.100 -0.180 0.000 1.153 61 T CB -0.820 67.866 68.868 -0.303 0.000 0.863 61 T HN 0.302 nan 8.240 nan 0.000 0.428 62 V N 0.570 120.279 119.914 -0.342 0.000 3.026 62 V HA -0.077 4.044 4.120 0.002 0.000 0.265 62 V C 1.828 177.787 176.094 -0.225 0.000 1.121 62 V CA 1.035 63.158 62.300 -0.296 0.000 1.142 62 V CB -0.523 31.169 31.823 -0.218 0.000 0.730 62 V HN 0.317 nan 8.190 nan 0.000 0.503 63 I N 0.353 120.750 120.570 -0.288 0.000 2.405 63 I HA -0.018 4.153 4.170 0.002 0.000 0.236 63 I C 2.225 178.248 176.117 -0.157 0.000 1.071 63 I CA 1.721 62.809 61.300 -0.354 0.000 1.398 63 I CB -0.805 36.964 38.000 -0.384 0.000 1.162 63 I HN 0.421 nan 8.210 nan 0.000 0.432 64 N N 0.304 118.955 118.700 -0.082 0.000 2.133 64 N HA -0.348 4.393 4.740 0.002 0.000 0.193 64 N C 1.926 177.469 175.510 0.055 0.000 1.012 64 N CA 1.804 54.851 53.050 -0.005 0.000 0.871 64 N CB -0.348 38.147 38.487 0.013 0.000 1.011 64 N HN 0.377 nan 8.380 nan 0.000 0.435 65 H N -1.667 117.372 119.070 -0.053 0.000 2.554 65 H HA -0.090 4.467 4.556 0.002 0.000 0.290 65 H C 0.701 176.009 175.328 -0.033 0.000 1.058 65 H CA 1.411 57.429 56.048 -0.049 0.000 1.224 65 H CB -0.073 29.646 29.762 -0.072 0.000 1.359 65 H HN 0.406 nan 8.280 nan 0.000 0.589 66 Y N -0.377 119.853 120.300 -0.116 0.000 2.226 66 Y HA -0.006 4.545 4.550 0.001 0.000 0.281 66 Y C 2.728 178.617 175.900 -0.018 0.000 1.107 66 Y CA 0.981 58.997 58.100 -0.141 0.000 1.109 66 Y CB -0.364 37.908 38.460 -0.315 0.000 1.047 66 Y HN 0.014 nan 8.280 nan 0.000 0.494 67 R N 0.754 121.359 120.500 0.174 0.000 2.261 67 R HA -0.172 4.169 4.340 0.002 0.000 0.236 67 R C 1.584 177.934 176.300 0.084 0.000 1.141 67 R CA 1.170 57.373 56.100 0.171 0.000 1.001 67 R CB -0.593 29.803 30.300 0.160 0.000 0.866 67 R HN 0.361 nan 8.270 nan 0.000 0.468 68 M N 0.785 120.400 119.600 0.026 0.000 2.144 68 M HA -0.168 4.313 4.480 0.002 0.000 0.260 68 M C 0.549 176.834 176.300 -0.025 0.000 1.067 68 M CA 1.622 56.905 55.300 -0.028 0.000 1.095 68 M CB -0.461 32.072 32.600 -0.111 0.000 1.365 68 M HN -0.002 nan 8.290 nan 0.000 0.406 69 R N 0.176 120.668 120.500 -0.013 0.000 3.050 69 R HA 0.369 4.710 4.340 0.002 0.000 0.275 69 R C 0.300 176.653 176.300 0.087 0.000 1.373 69 R CA -0.175 55.933 56.100 0.012 0.000 1.612 69 R CB -0.447 29.845 30.300 -0.015 0.000 1.218 69 R HN 0.273 nan 8.270 nan 0.000 0.621 70 G N 2.484 111.335 108.800 0.085 0.000 2.905 70 G HA2 -0.260 3.701 3.960 0.002 0.000 0.331 70 G HA3 -0.260 3.701 3.960 0.002 0.000 0.331 70 G C -0.053 174.949 174.900 0.169 0.000 0.230 70 G CA 0.463 45.638 45.100 0.125 0.000 1.220 70 G HN 0.546 nan 8.290 nan 0.000 0.296 71 H N 1.415 120.598 119.070 0.189 0.000 3.188 71 H HA 0.360 4.917 4.556 0.002 0.000 0.204 71 H C 1.764 177.248 175.328 0.259 0.000 1.565 71 H CA -0.058 56.139 56.048 0.249 0.000 1.695 71 H CB 0.872 30.881 29.762 0.411 0.000 1.392 71 H HN 0.478 nan 8.280 nan 0.000 0.965 72 S N 0.932 116.915 115.700 0.471 0.000 3.701 72 S HA -0.104 4.367 4.470 0.002 0.000 0.285 72 S C -1.852 172.626 174.600 -0.203 0.000 1.635 72 S CA 0.135 58.374 58.200 0.065 0.000 1.364 72 S CB -0.856 62.352 63.200 0.014 0.000 0.569 72 S HN 0.623 nan 8.310 nan 0.000 0.345 73 P HA 0.131 nan 4.420 nan 0.000 0.237 73 P C -0.445 176.568 177.300 -0.479 0.000 1.701 73 P CA 0.782 63.607 63.100 -0.458 0.000 0.955 73 P CB -0.854 30.573 31.700 -0.454 0.000 1.937 74 F N -0.271 119.727 119.950 0.080 0.000 2.570 74 F HA 0.234 4.762 4.527 0.001 0.000 0.290 74 F C 2.447 178.291 175.800 0.073 0.000 0.910 74 F CA -0.044 58.004 58.000 0.080 0.000 1.119 74 F CB -0.606 38.466 39.000 0.120 0.000 0.922 74 F HN -0.052 nan 8.300 nan 0.000 0.703 75 A N 1.032 124.004 122.820 0.254 0.000 2.139 75 A HA -0.204 4.117 4.320 0.002 0.000 0.221 75 A C 0.914 178.565 177.584 0.112 0.000 1.159 75 A CA 1.749 53.882 52.037 0.160 0.000 0.662 75 A CB -1.272 17.797 19.000 0.115 0.000 0.796 75 A HN 0.658 nan 8.150 nan 0.000 0.463 76 N N -0.720 118.042 118.700 0.102 0.000 2.553 76 N HA 0.386 5.127 4.740 0.002 0.000 0.298 76 N C -1.034 174.522 175.510 0.076 0.000 1.596 76 N CA -0.230 52.862 53.050 0.071 0.000 0.910 76 N CB 0.370 38.883 38.487 0.044 0.000 1.336 76 N HN 0.268 nan 8.380 nan 0.000 0.497 77 L N 1.157 122.445 121.223 0.108 0.000 2.485 77 L HA 0.382 4.723 4.340 0.002 0.000 0.260 77 L C -0.356 176.572 176.870 0.097 0.000 0.998 77 L CA -0.709 54.193 54.840 0.104 0.000 0.883 77 L CB 1.557 43.699 42.059 0.138 0.000 1.196 77 L HN 0.019 nan 8.230 nan 0.000 0.443 78 K N 1.363 121.806 120.400 0.071 0.000 2.401 78 K HA 0.105 4.427 4.320 0.002 0.000 0.278 78 K C 0.632 177.266 176.600 0.056 0.000 1.018 78 K CA -0.090 56.232 56.287 0.059 0.000 0.981 78 K CB 1.289 33.817 32.500 0.046 0.000 0.933 78 K HN 0.464 nan 8.250 nan 0.000 0.477 79 S N 3.129 118.859 115.700 0.049 0.000 2.506 79 S HA 0.025 4.497 4.470 0.002 0.000 0.291 79 S C 0.301 174.925 174.600 0.041 0.000 1.230 79 S CA -0.962 57.266 58.200 0.046 0.000 1.107 79 S CB -0.828 62.394 63.200 0.036 0.000 0.942 79 S HN 0.637 nan 8.310 nan 0.000 0.502 80 C N 5.043 124.369 119.300 0.045 0.000 2.365 80 C HA 0.760 5.221 4.460 0.002 0.000 0.349 80 C C 0.826 175.838 174.990 0.037 0.000 1.191 80 C CA -1.350 57.692 59.018 0.040 0.000 2.114 80 C CB -0.190 27.576 27.740 0.045 0.000 2.367 80 C HN 0.942 nan 8.230 nan 0.000 0.530 81 c N 5.461 124.079 118.600 0.030 0.000 2.394 81 c HA 0.745 5.316 4.570 0.002 0.000 0.362 81 c C 0.558 174.665 174.090 0.029 0.000 1.268 81 c CA 0.470 56.811 56.329 0.021 0.000 1.828 81 c CB -1.612 40.900 42.510 0.003 0.000 2.442 81 c HN 1.191 nan 8.230 nan 0.000 0.549 82 V N 3.614 123.547 119.914 0.031 0.000 3.119 82 V HA 0.826 4.947 4.120 0.002 0.000 0.311 82 V C -2.951 173.164 176.094 0.036 0.000 1.259 82 V CA -2.502 59.823 62.300 0.042 0.000 1.067 82 V CB 1.293 33.144 31.823 0.047 0.000 1.123 82 V HN 0.600 nan 8.190 nan 0.000 0.463 83 P HA 0.415 nan 4.420 nan 0.000 0.284 83 P C 0.081 177.402 177.300 0.036 0.000 1.253 83 P CA 0.172 63.299 63.100 0.046 0.000 0.800 83 P CB 1.121 32.859 31.700 0.063 0.000 0.961 84 T N -2.277 112.295 114.554 0.030 0.000 3.087 84 T HA 0.478 4.829 4.350 0.002 0.000 0.283 84 T C 0.248 174.961 174.700 0.022 0.000 0.956 84 T CA -0.141 61.973 62.100 0.024 0.000 0.894 84 T CB -0.427 68.453 68.868 0.020 0.000 1.160 84 T HN 0.479 nan 8.240 nan 0.000 0.532 85 K N 0.971 121.387 120.400 0.027 0.000 2.571 85 K HA 0.708 5.029 4.320 0.002 0.000 0.252 85 K C -1.967 174.654 176.600 0.035 0.000 0.956 85 K CA -0.784 55.519 56.287 0.027 0.000 0.822 85 K CB 1.072 33.585 32.500 0.021 0.000 1.286 85 K HN 0.160 nan 8.250 nan 0.000 0.439 86 L N 2.194 123.440 121.223 0.038 0.000 2.441 86 L HA 0.589 4.930 4.340 0.002 0.000 0.270 86 L C 0.306 177.204 176.870 0.047 0.000 0.973 86 L CA -0.915 53.955 54.840 0.049 0.000 0.842 86 L CB 1.768 43.861 42.059 0.058 0.000 1.239 86 L HN 0.885 nan 8.230 nan 0.000 0.406 87 R N 3.200 123.730 120.500 0.051 0.000 2.531 87 R HA 0.701 5.043 4.340 0.002 0.000 0.273 87 R C -2.531 173.805 176.300 0.060 0.000 1.070 87 R CA -1.343 54.786 56.100 0.049 0.000 1.112 87 R CB 0.603 30.932 30.300 0.048 0.000 1.049 87 R HN 0.315 nan 8.270 nan 0.000 0.508 88 P HA 0.142 nan 4.420 nan 0.000 0.279 88 P C -1.115 176.216 177.300 0.052 0.000 1.276 88 P CA -0.566 62.562 63.100 0.046 0.000 0.801 88 P CB 0.920 32.639 31.700 0.032 0.000 1.127 89 M N 0.505 120.127 119.600 0.037 0.000 2.271 89 M HA 0.323 4.804 4.480 0.002 0.000 0.285 89 M C -0.724 175.576 176.300 0.001 0.000 1.059 89 M CA -0.441 54.875 55.300 0.027 0.000 0.940 89 M CB 1.937 34.544 32.600 0.012 0.000 1.636 89 M HN 0.249 nan 8.290 nan 0.000 0.460 90 S N 5.838 121.545 115.700 0.012 0.000 2.523 90 S HA 0.680 5.151 4.470 0.002 0.000 0.275 90 S C -0.366 174.234 174.600 0.001 0.000 1.281 90 S CA -0.338 57.870 58.200 0.014 0.000 1.050 90 S CB 0.347 63.559 63.200 0.020 0.000 0.937 90 S HN 0.847 nan 8.310 nan 0.000 0.492 91 M N 3.042 122.652 119.600 0.018 0.000 2.738 91 M HA 0.663 5.144 4.480 0.002 0.000 0.282 91 M C -1.709 174.625 176.300 0.058 0.000 1.149 91 M CA -0.987 54.315 55.300 0.003 0.000 1.010 91 M CB 0.607 33.158 32.600 -0.083 0.000 1.721 91 M HN 0.485 nan 8.290 nan 0.000 0.567 92 L N 1.162 122.422 121.223 0.063 0.000 2.562 92 L HA 0.574 4.915 4.340 0.002 0.000 0.266 92 L C -1.783 175.089 176.870 0.003 0.000 0.949 92 L CA -0.260 54.577 54.840 -0.005 0.000 0.879 92 L CB 1.579 43.581 42.059 -0.097 0.000 1.278 92 L HN 0.690 nan 8.230 nan 0.000 0.404 93 Y N 1.494 121.633 120.300 -0.269 0.000 2.840 93 Y HA 0.621 5.172 4.550 0.002 0.000 0.324 93 Y C -1.571 174.124 175.900 -0.341 0.000 1.378 93 Y CA -1.515 56.381 58.100 -0.339 0.000 1.077 93 Y CB 1.045 39.439 38.460 -0.111 0.000 1.361 93 Y HN 0.336 nan 8.280 nan 0.000 0.459 94 Y N 2.864 123.309 120.300 0.242 0.000 2.477 94 Y HA 0.209 4.760 4.550 0.002 0.000 0.349 94 Y C 0.340 176.365 175.900 0.208 0.000 0.977 94 Y CA -1.060 57.118 58.100 0.129 0.000 1.214 94 Y CB 0.251 38.791 38.460 0.134 0.000 1.124 94 Y HN 0.597 nan 8.280 nan 0.000 0.521 95 D N 0.441 120.952 120.400 0.186 0.000 2.232 95 D HA -0.164 4.477 4.640 0.002 0.000 0.242 95 D C 0.638 177.017 176.300 0.131 0.000 1.330 95 D CA 0.094 54.203 54.000 0.181 0.000 0.954 95 D CB 0.488 41.320 40.800 0.052 0.000 1.202 95 D HN 0.452 nan 8.370 nan 0.000 0.530 96 D N -2.185 118.250 120.400 0.059 0.000 2.378 96 D HA 0.048 4.689 4.640 0.002 0.000 0.227 96 D C 1.674 177.979 176.300 0.008 0.000 1.012 96 D CA 0.924 54.929 54.000 0.007 0.000 0.905 96 D CB -0.374 40.411 40.800 -0.026 0.000 0.895 96 D HN 0.549 nan 8.370 nan 0.000 0.532 97 G N -1.241 107.575 108.800 0.026 0.000 3.044 97 G HA2 -0.028 3.934 3.960 0.002 0.000 0.223 97 G HA3 -0.028 3.934 3.960 0.002 0.000 0.223 97 G C 0.588 175.499 174.900 0.018 0.000 1.123 97 G CA -0.093 45.014 45.100 0.011 0.000 0.765 97 G HN 0.065 nan 8.290 nan 0.000 0.546 98 Q N -0.245 119.594 119.800 0.064 0.000 2.464 98 Q HA -0.133 4.208 4.340 0.002 0.000 0.246 98 Q C -0.106 175.977 176.000 0.138 0.000 0.763 98 Q CA 0.764 56.600 55.803 0.056 0.000 1.233 98 Q CB -1.958 26.727 28.738 -0.089 0.000 1.361 98 Q HN 0.647 nan 8.270 nan 0.000 0.699 99 N N 0.423 119.198 118.700 0.126 0.000 2.418 99 N HA 0.516 5.257 4.740 0.002 0.000 0.283 99 N C 0.543 176.102 175.510 0.081 0.000 1.267 99 N CA -0.436 52.671 53.050 0.094 0.000 0.975 99 N CB 0.658 39.155 38.487 0.018 0.000 1.167 99 N HN 0.126 nan 8.380 nan 0.000 0.581 100 I N 1.095 121.654 120.570 -0.019 0.000 2.354 100 I HA 0.276 4.447 4.170 0.002 0.000 0.286 100 I C -0.827 175.151 176.117 -0.230 0.000 1.007 100 I CA -0.490 60.733 61.300 -0.130 0.000 1.167 100 I CB 0.574 38.529 38.000 -0.076 0.000 1.320 100 I HN 0.157 nan 8.210 nan 0.000 0.458 101 I N 6.980 127.284 120.570 -0.443 0.000 2.447 101 I HA 0.321 4.492 4.170 0.002 0.000 0.287 101 I C -0.067 175.748 176.117 -0.502 0.000 1.023 101 I CA -0.896 60.114 61.300 -0.483 0.000 1.083 101 I CB 1.683 39.314 38.000 -0.615 0.000 1.245 101 I HN 0.419 nan 8.210 nan 0.000 0.434 102 K N 7.184 127.447 120.400 -0.229 0.000 2.263 102 K HA 0.396 4.717 4.320 0.002 0.000 0.282 102 K C -0.711 175.876 176.600 -0.022 0.000 1.089 102 K CA -0.091 56.137 56.287 -0.098 0.000 0.907 102 K CB 0.685 33.147 32.500 -0.064 0.000 1.148 102 K HN 0.632 nan 8.250 nan 0.000 0.470 103 K N 2.453 122.906 120.400 0.089 0.000 2.444 103 K HA 0.306 4.628 4.320 0.002 0.000 0.252 103 K C -1.243 175.411 176.600 0.089 0.000 0.993 103 K CA -0.960 55.389 56.287 0.103 0.000 0.847 103 K CB 1.306 33.902 32.500 0.160 0.000 1.340 103 K HN 0.409 nan 8.250 nan 0.000 0.446 104 D N 1.889 122.320 120.400 0.053 0.000 2.443 104 D HA 0.231 4.872 4.640 0.002 0.000 0.221 104 D C -0.421 175.892 176.300 0.023 0.000 1.097 104 D CA -0.496 53.524 54.000 0.032 0.000 0.865 104 D CB 0.298 41.114 40.800 0.026 0.000 1.034 104 D HN 0.163 nan 8.370 nan 0.000 0.511 105 I N 2.846 123.417 120.570 0.002 0.000 2.662 105 I HA -0.079 4.092 4.170 0.002 0.000 0.285 105 I C 1.001 177.123 176.117 0.008 0.000 1.161 105 I CA 0.028 61.320 61.300 -0.013 0.000 1.415 105 I CB -0.057 37.910 38.000 -0.056 0.000 1.385 105 I HN 0.137 nan 8.210 nan 0.000 0.552 106 Q N 6.219 126.027 119.800 0.013 0.000 2.492 106 Q HA 0.077 4.418 4.340 0.002 0.000 0.238 106 Q C 0.495 176.517 176.000 0.036 0.000 1.045 106 Q CA -0.140 55.678 55.803 0.024 0.000 0.934 106 Q CB 0.069 28.818 28.738 0.019 0.000 1.276 106 Q HN 0.737 nan 8.270 nan 0.000 0.521 107 N N 0.389 119.115 118.700 0.043 0.000 2.770 107 N HA -0.267 4.474 4.740 0.002 0.000 0.283 107 N C 0.190 175.745 175.510 0.075 0.000 1.009 107 N CA 0.553 53.637 53.050 0.056 0.000 0.828 107 N CB -0.743 37.773 38.487 0.048 0.000 0.939 107 N HN 0.660 nan 8.380 nan 0.000 0.580 108 M N 0.104 119.759 119.600 0.091 0.000 2.492 108 M HA 0.098 4.579 4.480 0.002 0.000 0.255 108 M C 0.313 176.730 176.300 0.194 0.000 1.139 108 M CA 0.407 55.784 55.300 0.129 0.000 1.096 108 M CB 0.301 32.957 32.600 0.093 0.000 1.360 108 M HN 0.471 nan 8.290 nan 0.000 0.480 109 I N -2.431 118.232 120.570 0.155 0.000 3.191 109 I HA 0.458 4.629 4.170 0.002 0.000 0.313 109 I C -1.076 175.093 176.117 0.088 0.000 1.193 109 I CA -1.200 60.177 61.300 0.128 0.000 0.968 109 I CB 1.224 39.298 38.000 0.124 0.000 1.262 109 I HN -0.362 nan 8.210 nan 0.000 0.456 110 V N 2.464 122.422 119.914 0.073 0.000 2.370 110 V HA 0.394 4.515 4.120 0.002 0.000 0.283 110 V C 1.046 177.170 176.094 0.049 0.000 1.023 110 V CA -0.232 62.108 62.300 0.067 0.000 0.857 110 V CB 1.146 33.018 31.823 0.083 0.000 0.985 110 V HN 0.833 nan 8.190 nan 0.000 0.443 111 E N 2.927 123.151 120.200 0.040 0.000 2.057 111 E HA 0.130 4.481 4.350 0.002 0.000 0.190 111 E C 0.812 177.424 176.600 0.020 0.000 0.969 111 E CA 1.099 57.516 56.400 0.029 0.000 0.812 111 E CB 0.425 30.142 29.700 0.027 0.000 0.777 111 E HN 0.859 nan 8.360 nan 0.000 0.455 112 E N 0.023 120.235 120.200 0.020 0.000 2.317 112 E HA 0.472 4.823 4.350 0.002 0.000 0.270 112 E C -1.226 175.382 176.600 0.014 0.000 0.885 112 E CA -0.687 55.721 56.400 0.013 0.000 0.760 112 E CB 1.515 31.221 29.700 0.011 0.000 1.227 112 E HN 0.144 nan 8.360 nan 0.000 0.434 113 c N 0.321 118.923 118.600 0.003 0.000 2.401 113 c HA 1.081 5.653 4.570 0.002 0.000 0.356 113 c C 0.995 175.088 174.090 0.005 0.000 1.192 113 c CA 0.139 56.470 56.329 0.002 0.000 2.028 113 c CB 1.430 43.929 42.510 -0.020 0.000 2.344 113 c HN 1.134 nan 8.230 nan 0.000 0.525 114 G N -0.264 108.543 108.800 0.012 0.000 2.677 114 G HA2 0.580 4.541 3.960 0.002 0.000 0.291 114 G HA3 0.580 4.541 3.960 0.002 0.000 0.291 114 G C -1.595 173.318 174.900 0.022 0.000 1.435 114 G CA -0.228 44.883 45.100 0.017 0.000 0.826 114 G HN 0.829 nan 8.290 nan 0.000 0.491 115 c N 0.447 119.062 118.600 0.025 0.000 2.370 115 c HA 0.926 5.497 4.570 0.002 0.000 0.354 115 c C 0.576 174.692 174.090 0.043 0.000 1.218 115 c CA 0.005 56.351 56.329 0.029 0.000 2.154 115 c CB 0.583 43.106 42.510 0.022 0.000 2.391 115 c HN 0.852 nan 8.230 nan 0.000 0.540 116 S N 0.000 115.728 115.700 0.047 0.000 2.498 116 S HA 0.000 4.471 4.470 0.002 0.000 0.327 116 S CA 0.000 58.238 58.200 0.064 0.000 1.107 116 S CB 0.000 63.237 63.200 0.062 0.000 0.593 116 S HN 0.000 nan 8.310 nan 0.000 0.517