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 2b0u_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 3.960 3.960 -0.001 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 2.721 123.940 121.223 -0.006 0.000 2.385 2 L HA 0.522 4.862 4.340 -0.001 0.000 0.285 2 L C 0.189 177.047 176.870 -0.021 0.000 1.125 2 L CA -0.569 54.263 54.840 -0.013 0.000 0.890 2 L CB -0.335 41.716 42.059 -0.014 0.000 1.251 2 L HN 0.179 nan 8.230 nan 0.000 0.445 3 E N 3.473 123.659 120.200 -0.023 0.000 2.331 3 E HA 0.166 4.515 4.350 -0.001 0.000 0.272 3 E C -0.419 176.159 176.600 -0.037 0.000 1.036 3 E CA -0.614 55.766 56.400 -0.033 0.000 0.864 3 E CB 0.763 30.445 29.700 -0.030 0.000 1.035 3 E HN 0.567 nan 8.360 nan 0.000 0.408 4 c N 3.398 121.967 118.600 -0.053 0.000 2.667 4 c HA 0.086 4.656 4.570 -0.001 0.000 0.385 4 c C 1.627 175.694 174.090 -0.039 0.000 1.299 4 c CA 0.193 56.492 56.329 -0.051 0.000 1.554 4 c CB -1.634 40.831 42.510 -0.075 0.000 2.275 4 c HN 0.944 nan 8.230 nan 0.000 0.588 5 D N 1.784 122.168 120.400 -0.028 0.000 2.077 5 D HA 0.304 4.944 4.640 -0.001 0.000 0.196 5 D C 1.236 177.524 176.300 -0.019 0.000 0.986 5 D CA 1.186 55.174 54.000 -0.021 0.000 0.829 5 D CB -0.187 40.604 40.800 -0.015 0.000 0.983 5 D HN 1.132 nan 8.370 nan 0.000 0.453 6 G N -2.816 105.975 108.800 -0.016 0.000 3.112 6 G HA2 0.537 4.497 3.960 -0.001 0.000 0.234 6 G HA3 0.537 4.497 3.960 -0.001 0.000 0.234 6 G C 0.235 175.130 174.900 -0.008 0.000 3.847 6 G CA 0.671 45.764 45.100 -0.012 0.000 0.449 6 G HN 1.431 nan 8.290 nan 0.000 0.332 7 K N -1.131 119.264 120.400 -0.007 0.000 3.244 7 K HA 0.008 4.327 4.320 -0.001 0.000 0.269 7 K C 1.093 177.692 176.600 -0.001 0.000 1.150 7 K CA 1.634 57.919 56.287 -0.003 0.000 0.799 7 K CB -2.401 30.098 32.500 -0.001 0.000 1.286 7 K HN 1.562 nan 8.250 nan 0.000 0.488 8 V N 0.450 120.363 119.914 -0.003 0.000 2.949 8 V HA 0.045 4.165 4.120 -0.001 0.000 0.245 8 V C 1.164 177.260 176.094 0.002 0.000 1.086 8 V CA 0.548 62.849 62.300 0.000 0.000 1.097 8 V CB -0.151 31.670 31.823 -0.003 0.000 0.762 8 V HN 0.904 nan 8.190 nan 0.000 0.470 9 N N 0.839 119.538 118.700 -0.002 0.000 2.738 9 N HA -0.169 4.570 4.740 -0.001 0.000 0.249 9 N C -0.397 175.112 175.510 -0.003 0.000 1.047 9 N CA 0.848 53.897 53.050 -0.001 0.000 0.707 9 N CB -1.099 37.390 38.487 0.004 0.000 0.937 9 N HN 0.477 nan 8.380 nan 0.000 0.545 10 I N -0.991 119.572 120.570 -0.010 0.000 3.237 10 I HA 0.276 4.445 4.170 -0.001 0.000 0.308 10 I C 1.077 177.181 176.117 -0.022 0.000 1.093 10 I CA -1.036 60.252 61.300 -0.021 0.000 1.001 10 I CB 1.610 39.594 38.000 -0.026 0.000 1.245 10 I HN 0.098 nan 8.210 nan 0.000 0.485 11 c N 4.258 122.841 118.600 -0.028 0.000 2.667 11 c HA 0.380 4.950 4.570 -0.001 0.000 0.392 11 c C 0.501 174.579 174.090 -0.021 0.000 1.332 11 c CA -0.842 55.476 56.329 -0.018 0.000 1.594 11 c CB -2.326 40.173 42.510 -0.017 0.000 2.345 11 c HN 0.779 nan 8.230 nan 0.000 0.594 12 c N 4.923 123.507 118.600 -0.027 0.000 3.154 12 c HA 0.664 5.234 4.570 -0.001 0.000 0.312 12 c C -0.470 173.580 174.090 -0.068 0.000 1.349 12 c CA -1.113 55.191 56.329 -0.041 0.000 1.518 12 c CB 1.224 43.707 42.510 -0.045 0.000 1.934 12 c HN 0.910 nan 8.230 nan 0.000 0.462 13 K N 1.696 122.053 120.400 -0.072 0.000 2.284 13 K HA 0.331 4.650 4.320 -0.001 0.000 0.287 13 K C -0.058 176.443 176.600 -0.166 0.000 1.081 13 K CA 0.061 56.288 56.287 -0.099 0.000 0.910 13 K CB 0.278 32.745 32.500 -0.056 0.000 1.088 13 K HN 0.690 nan 8.250 nan 0.000 0.478 14 K N 2.798 123.005 120.400 -0.321 0.000 2.090 14 K HA 0.178 4.498 4.320 -0.001 0.000 0.249 14 K C -0.283 176.118 176.600 -0.331 0.000 0.995 14 K CA -0.673 55.346 56.287 -0.446 0.000 0.914 14 K CB 1.317 33.238 32.500 -0.965 0.000 1.057 14 K HN 0.550 nan 8.250 nan 0.000 0.462 15 Q N 1.091 120.779 119.800 -0.187 0.000 2.256 15 Q HA 0.430 4.770 4.340 -0.001 0.000 0.257 15 Q C -1.507 174.606 176.000 0.187 0.000 0.936 15 Q CA -0.555 55.248 55.803 0.000 0.000 0.903 15 Q CB 1.115 29.867 28.738 0.022 0.000 1.263 15 Q HN 0.335 nan 8.270 nan 0.000 0.440 16 F N 2.811 122.792 119.950 0.051 0.000 2.635 16 F HA 0.427 4.954 4.527 -0.001 0.000 0.314 16 F C -2.228 173.603 175.800 0.052 0.000 1.119 16 F CA -1.470 56.588 58.000 0.096 0.000 1.000 16 F CB 1.213 40.310 39.000 0.163 0.000 1.278 16 F HN 0.489 nan 8.300 nan 0.000 0.446 17 F N 6.973 126.541 119.950 -0.636 0.000 2.427 17 F HA 0.704 5.231 4.527 -0.001 0.000 0.348 17 F C -1.344 173.772 175.800 -1.140 0.000 1.125 17 F CA -0.826 56.709 58.000 -0.776 0.000 0.989 17 F CB 0.998 39.684 39.000 -0.522 0.000 1.165 17 F HN 0.240 nan 8.300 nan 0.000 0.442 18 V N 4.916 123.793 119.914 -1.730 0.000 2.530 18 V HA 0.262 4.382 4.120 -0.001 0.000 0.282 18 V C 0.121 175.344 176.094 -1.450 0.000 1.048 18 V CA -0.359 61.082 62.300 -1.431 0.000 0.997 18 V CB 1.212 32.368 31.823 -1.111 0.000 0.987 18 V HN 0.805 nan 8.190 nan 0.000 0.477 19 S N 3.825 119.006 115.700 -0.865 0.000 2.438 19 S HA 0.449 4.919 4.470 -0.001 0.000 0.316 19 S C 0.631 175.001 174.600 -0.384 0.000 1.084 19 S CA -0.612 57.261 58.200 -0.544 0.000 1.107 19 S CB 0.186 63.271 63.200 -0.192 0.000 0.981 19 S HN 0.509 nan 8.310 nan 0.000 0.466 20 F N 3.470 123.322 119.950 -0.163 0.000 2.373 20 F HA -0.073 4.453 4.527 -0.001 0.000 0.300 20 F C 2.238 178.017 175.800 -0.035 0.000 1.080 20 F CA 0.627 58.575 58.000 -0.086 0.000 1.417 20 F CB 0.056 39.037 39.000 -0.032 0.000 1.070 20 F HN 0.547 nan 8.300 nan 0.000 0.546 21 K N 0.477 120.942 120.400 0.107 0.000 1.967 21 K HA -0.168 4.152 4.320 -0.001 0.000 0.212 21 K C 1.634 178.264 176.600 0.051 0.000 1.044 21 K CA 1.711 58.050 56.287 0.087 0.000 0.942 21 K CB -0.418 32.116 32.500 0.056 0.000 0.726 21 K HN 0.062 nan 8.250 nan 0.000 0.440 22 D N 0.946 121.342 120.400 -0.006 0.000 2.218 22 D HA -0.222 4.418 4.640 -0.001 0.000 0.194 22 D C 1.760 178.033 176.300 -0.045 0.000 1.007 22 D CA 1.351 55.335 54.000 -0.028 0.000 0.879 22 D CB -0.271 40.492 40.800 -0.063 0.000 0.918 22 D HN 0.268 nan 8.370 nan 0.000 0.449 23 I N -0.653 119.858 120.570 -0.098 0.000 3.059 23 I HA 0.018 4.188 4.170 -0.001 0.000 0.270 23 I C 1.237 177.335 176.117 -0.031 0.000 1.238 23 I CA 0.579 61.754 61.300 -0.209 0.000 1.478 23 I CB 0.060 37.708 38.000 -0.587 0.000 1.097 23 I HN 0.108 nan 8.210 nan 0.000 0.455 24 G N 0.172 109.049 108.800 0.127 0.000 2.203 24 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.231 24 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.231 24 G C -0.106 175.123 174.900 0.548 0.000 1.058 24 G CA -0.280 44.983 45.100 0.272 0.000 0.781 24 G HN 0.357 nan 8.290 nan 0.000 0.496 25 W N 0.468 121.826 121.300 0.097 0.000 2.870 25 W HA 0.236 4.896 4.660 -0.000 0.000 0.358 25 W C 1.649 177.992 176.519 -0.292 0.000 1.043 25 W CA -0.109 57.183 57.345 -0.087 0.000 1.692 25 W CB -0.373 29.009 29.460 -0.130 0.000 1.100 25 W HN 0.466 nan 8.180 nan 0.000 0.557 26 N N 0.443 119.229 118.700 0.143 0.000 2.443 26 N HA -0.188 4.552 4.740 -0.001 0.000 0.184 26 N C 1.076 176.610 175.510 0.040 0.000 1.037 26 N CA 1.544 54.642 53.050 0.080 0.000 0.896 26 N CB -0.490 38.068 38.487 0.119 0.000 0.959 26 N HN 0.098 nan 8.380 nan 0.000 0.442 27 D N 1.096 121.544 120.400 0.081 0.000 2.095 27 D HA -0.156 4.484 4.640 -0.001 0.000 0.192 27 D C 1.634 178.072 176.300 0.230 0.000 0.990 27 D CA 1.820 55.918 54.000 0.165 0.000 0.836 27 D CB -0.256 40.716 40.800 0.286 0.000 0.979 27 D HN 0.592 nan 8.370 nan 0.000 0.447 28 W N 0.052 121.407 121.300 0.092 0.000 3.177 28 W HA 0.341 5.000 4.660 -0.001 0.000 0.309 28 W C -0.265 176.305 176.519 0.086 0.000 1.224 28 W CA -0.322 57.125 57.345 0.170 0.000 1.718 28 W CB -0.552 28.933 29.460 0.042 0.000 1.078 28 W HN -0.113 nan 8.180 nan 0.000 0.618 29 I N 2.338 122.534 120.570 -0.625 0.000 2.315 29 I HA 0.058 4.227 4.170 -0.001 0.000 0.291 29 I C 1.248 177.185 176.117 -0.301 0.000 1.006 29 I CA -0.668 60.237 61.300 -0.660 0.000 1.265 29 I CB 1.735 39.050 38.000 -1.142 0.000 1.387 29 I HN -0.280 nan 8.210 nan 0.000 0.475 30 I N 4.816 125.241 120.570 -0.241 0.000 2.339 30 I HA 0.145 4.315 4.170 -0.001 0.000 0.245 30 I C 1.064 177.120 176.117 -0.102 0.000 1.096 30 I CA 0.910 62.106 61.300 -0.174 0.000 1.408 30 I CB -0.476 37.352 38.000 -0.286 0.000 1.092 30 I HN 0.615 nan 8.210 nan 0.000 0.423 31 A N 1.259 124.015 122.820 -0.107 0.000 2.589 31 A HA 0.644 4.964 4.320 -0.001 0.000 0.296 31 A C -2.608 174.959 177.584 -0.027 0.000 1.062 31 A CA -0.825 51.192 52.037 -0.033 0.000 0.686 31 A CB 1.334 20.319 19.000 -0.026 0.000 1.282 31 A HN -0.107 nan 8.150 nan 0.000 0.404 32 P HA 0.258 nan 4.420 nan 0.000 0.323 32 P C 0.787 178.208 177.300 0.201 0.000 1.309 32 P CA 0.508 63.679 63.100 0.119 0.000 0.739 32 P CB 0.759 32.549 31.700 0.150 0.000 1.454 33 S N -2.689 113.141 115.700 0.217 0.000 2.470 33 S HA 0.386 4.856 4.470 -0.001 0.000 0.222 33 S C 1.048 175.782 174.600 0.224 0.000 1.024 33 S CA 0.453 58.804 58.200 0.253 0.000 0.931 33 S CB -0.556 62.744 63.200 0.166 0.000 0.791 33 S HN 0.823 nan 8.310 nan 0.000 0.513 34 G N 0.107 108.928 108.800 0.035 0.000 2.550 34 G HA2 0.559 4.518 3.960 -0.001 0.000 0.293 34 G HA3 0.559 4.518 3.960 -0.001 0.000 0.293 34 G C -1.818 172.839 174.900 -0.405 0.000 1.402 34 G CA -0.456 44.248 45.100 -0.661 0.000 0.784 34 G HN 0.618 nan 8.290 nan 0.000 0.482 35 Y N -2.083 117.506 120.300 -1.186 0.000 2.713 35 Y HA 0.708 5.258 4.550 -0.001 0.000 0.335 35 Y C -1.366 174.177 175.900 -0.595 0.000 1.222 35 Y CA -1.906 55.859 58.100 -0.558 0.000 1.061 35 Y CB 0.546 38.880 38.460 -0.210 0.000 1.314 35 Y HN 0.596 nan 8.280 nan 0.000 0.453 36 H N 1.411 120.409 119.070 -0.120 0.000 2.908 36 H HA 0.674 5.230 4.556 -0.001 0.000 0.269 36 H C 0.480 175.634 175.328 -0.290 0.000 1.303 36 H CA 0.193 56.140 56.048 -0.168 0.000 1.341 36 H CB 1.352 31.144 29.762 0.050 0.000 1.519 36 H HN 0.882 nan 8.280 nan 0.000 0.505 37 A N 3.130 125.610 122.820 -0.567 0.000 1.878 37 A HA -0.009 4.311 4.320 -0.001 0.000 0.213 37 A C 0.589 178.162 177.584 -0.019 0.000 1.192 37 A CA 0.256 52.075 52.037 -0.363 0.000 0.619 37 A CB 0.064 18.726 19.000 -0.564 0.000 0.837 37 A HN 0.813 nan 8.150 nan 0.000 0.446 38 N N -2.725 116.012 118.700 0.062 0.000 5.971 38 N HA -0.150 4.590 4.740 -0.001 0.000 0.390 38 N C -0.558 175.078 175.510 0.211 0.000 1.130 38 N CA 1.457 54.588 53.050 0.135 0.000 2.259 38 N CB -1.021 37.489 38.487 0.038 0.000 0.654 38 N HN 0.947 nan 8.380 nan 0.000 0.614 39 Y N -3.368 116.965 120.300 0.055 0.000 2.644 39 Y HA 0.788 5.338 4.550 -0.001 0.000 0.338 39 Y C -0.872 175.031 175.900 0.004 0.000 1.119 39 Y CA -1.265 56.844 58.100 0.016 0.000 1.060 39 Y CB 0.870 39.309 38.460 -0.035 0.000 1.294 39 Y HN 0.704 nan 8.280 nan 0.000 0.472 40 c N 1.834 120.567 118.600 0.223 0.000 2.329 40 c HA 0.753 5.323 4.570 -0.001 0.000 0.329 40 c C -0.459 173.749 174.090 0.197 0.000 1.275 40 c CA -0.200 56.194 56.329 0.107 0.000 1.726 40 c CB 0.029 42.588 42.510 0.081 0.000 2.291 40 c HN 0.842 nan 8.230 nan 0.000 0.514 41 E N 1.122 121.382 120.200 0.100 0.000 2.363 41 E HA 0.613 4.963 4.350 -0.001 0.000 0.281 41 E C -0.438 176.187 176.600 0.042 0.000 0.953 41 E CA -0.127 56.347 56.400 0.123 0.000 0.778 41 E CB 2.144 32.003 29.700 0.265 0.000 1.220 41 E HN 1.099 nan 8.360 nan 0.000 0.431 42 G N 2.221 111.041 108.800 0.035 0.000 2.359 42 G HA2 0.095 4.055 3.960 -0.001 0.000 0.293 42 G HA3 0.095 4.055 3.960 -0.001 0.000 0.293 42 G C -1.471 173.433 174.900 0.006 0.000 1.300 42 G CA -0.843 44.263 45.100 0.011 0.000 0.888 42 G HN 0.456 nan 8.290 nan 0.000 0.541 43 E N -1.575 118.621 120.200 -0.007 0.000 2.249 43 E HA 0.538 4.888 4.350 -0.001 0.000 0.263 43 E C -0.814 175.767 176.600 -0.031 0.000 0.950 43 E CA -0.700 55.693 56.400 -0.011 0.000 0.827 43 E CB 2.148 31.843 29.700 -0.008 0.000 1.220 43 E HN 0.439 nan 8.360 nan 0.000 0.411 44 c N 3.590 122.173 118.600 -0.028 0.000 2.376 44 c HA 0.340 4.910 4.570 -0.001 0.000 0.341 44 c C -1.871 172.183 174.090 -0.061 0.000 1.106 44 c CA -1.460 54.842 56.329 -0.045 0.000 1.631 44 c CB -1.510 40.989 42.510 -0.019 0.000 1.649 44 c HN 0.522 nan 8.230 nan 0.000 0.456 45 P HA 0.197 nan 4.420 nan 0.000 0.288 45 P C 0.742 177.984 177.300 -0.097 0.000 1.291 45 P CA 0.066 63.105 63.100 -0.102 0.000 0.766 45 P CB 0.565 32.136 31.700 -0.215 0.000 1.242 46 S N -1.596 114.086 115.700 -0.031 0.000 2.503 46 S HA -0.063 4.407 4.470 -0.001 0.000 0.217 46 S C 1.398 175.997 174.600 -0.001 0.000 0.999 46 S CA 0.215 58.395 58.200 -0.033 0.000 0.914 46 S CB -0.671 62.510 63.200 -0.032 0.000 0.782 46 S HN 0.646 nan 8.310 nan 0.000 0.520 47 H N -0.033 119.015 119.070 -0.038 0.000 2.575 47 H HA 0.366 4.922 4.556 -0.000 0.000 0.267 47 H C 1.347 176.666 175.328 -0.015 0.000 0.966 47 H CA 0.068 56.100 56.048 -0.028 0.000 1.165 47 H CB -0.110 29.638 29.762 -0.024 0.000 1.433 47 H HN 0.370 nan 8.280 nan 0.000 0.544 48 I N 0.563 120.927 120.570 -0.343 0.000 3.339 48 I HA 0.104 4.273 4.170 -0.001 0.000 0.285 48 I C 2.700 178.759 176.117 -0.097 0.000 1.201 48 I CA 0.595 61.757 61.300 -0.231 0.000 1.434 48 I CB 0.013 37.837 38.000 -0.294 0.000 1.152 48 I HN 0.212 nan 8.210 nan 0.000 0.443 49 A N 1.320 124.090 122.820 -0.083 0.000 1.858 49 A HA -0.136 4.183 4.320 -0.001 0.000 0.216 49 A C 2.372 179.953 177.584 -0.004 0.000 1.190 49 A CA 2.122 54.139 52.037 -0.033 0.000 0.617 49 A CB -1.467 17.514 19.000 -0.033 0.000 0.827 49 A HN 0.419 nan 8.150 nan 0.000 0.443 50 G N -1.870 106.927 108.800 -0.005 0.000 2.443 50 G HA2 -0.035 3.925 3.960 -0.001 0.000 0.219 50 G HA3 -0.035 3.925 3.960 -0.001 0.000 0.219 50 G C 1.406 176.327 174.900 0.034 0.000 1.131 50 G CA 1.558 46.669 45.100 0.019 0.000 0.775 50 G HN 0.459 nan 8.290 nan 0.000 0.547 51 T N 0.087 114.655 114.554 0.023 0.000 3.067 51 T HA 0.056 4.405 4.350 -0.001 0.000 0.257 51 T C 2.511 177.224 174.700 0.023 0.000 1.105 51 T CA 0.847 62.965 62.100 0.029 0.000 1.104 51 T CB 0.031 68.920 68.868 0.035 0.000 0.925 51 T HN 0.259 nan 8.240 nan 0.000 0.498 52 S N 0.422 116.129 115.700 0.012 0.000 2.392 52 S HA -0.115 4.355 4.470 -0.001 0.000 0.232 52 S C 2.099 176.712 174.600 0.022 0.000 1.041 52 S CA 1.879 60.085 58.200 0.010 0.000 1.026 52 S CB -0.662 62.541 63.200 0.006 0.000 0.845 52 S HN 0.816 nan 8.310 nan 0.000 0.465 53 G N 0.070 108.891 108.800 0.034 0.000 2.199 53 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.254 53 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.254 53 G C 0.407 175.332 174.900 0.041 0.000 0.982 53 G CA 0.939 46.062 45.100 0.037 0.000 0.632 53 G HN 1.349 nan 8.290 nan 0.000 0.529 54 S N 0.263 115.988 115.700 0.042 0.000 2.617 54 S HA 0.504 4.974 4.470 -0.001 0.000 0.255 54 S C 1.932 176.568 174.600 0.059 0.000 1.318 54 S CA 1.057 59.283 58.200 0.044 0.000 0.978 54 S CB 1.215 64.440 63.200 0.042 0.000 0.961 54 S HN 1.657 nan 8.310 nan 0.000 0.582 55 S N 0.390 116.123 115.700 0.055 0.000 2.515 55 S HA 0.082 4.551 4.470 -0.001 0.000 0.231 55 S C 1.449 176.102 174.600 0.089 0.000 0.987 55 S CA 0.347 58.584 58.200 0.060 0.000 0.936 55 S CB -0.759 62.466 63.200 0.041 0.000 0.766 55 S HN 0.653 nan 8.310 nan 0.000 0.528 56 L N 0.787 122.066 121.223 0.093 0.000 2.463 56 L HA 0.147 4.487 4.340 -0.001 0.000 0.219 56 L C 2.492 179.453 176.870 0.152 0.000 1.088 56 L CA 0.259 55.174 54.840 0.125 0.000 0.849 56 L CB -0.500 41.615 42.059 0.095 0.000 1.012 56 L HN 0.237 nan 8.230 nan 0.000 0.468 57 S N 0.838 116.612 115.700 0.123 0.000 2.401 57 S HA -0.311 4.159 4.470 -0.001 0.000 0.236 57 S C 1.758 176.442 174.600 0.140 0.000 1.058 57 S CA 2.288 60.554 58.200 0.110 0.000 1.151 57 S CB -0.642 62.619 63.200 0.102 0.000 1.049 57 S HN 0.401 nan 8.310 nan 0.000 0.432 58 F N 2.219 122.206 119.950 0.063 0.000 2.026 58 F HA -0.239 4.288 4.527 -0.000 0.000 0.296 58 F C 2.594 178.436 175.800 0.069 0.000 1.133 58 F CA 2.340 60.377 58.000 0.062 0.000 1.188 58 F CB -0.668 38.370 39.000 0.063 0.000 0.968 58 F HN 0.333 nan 8.300 nan 0.000 0.476 59 H N -0.867 118.370 119.070 0.278 0.000 2.352 59 H HA -0.172 4.383 4.556 -0.001 0.000 0.299 59 H C 2.392 177.720 175.328 -0.001 0.000 1.097 59 H CA 1.734 57.869 56.048 0.144 0.000 1.311 59 H CB -0.448 29.418 29.762 0.173 0.000 1.377 59 H HN 0.391 nan 8.280 nan 0.000 0.504 60 S N -0.768 114.972 115.700 0.065 0.000 2.447 60 S HA -0.091 4.379 4.470 -0.001 0.000 0.233 60 S C 2.021 176.559 174.600 -0.103 0.000 1.006 60 S CA 1.393 59.592 58.200 -0.003 0.000 0.957 60 S CB -0.179 63.055 63.200 0.057 0.000 0.773 60 S HN 0.517 nan 8.310 nan 0.000 0.507 61 T N 1.190 115.665 114.554 -0.131 0.000 2.851 61 T HA 0.010 4.360 4.350 -0.001 0.000 0.262 61 T C 1.827 176.472 174.700 -0.092 0.000 1.043 61 T CA 1.277 63.306 62.100 -0.118 0.000 1.140 61 T CB -0.294 68.501 68.868 -0.121 0.000 0.872 61 T HN 0.243 nan 8.240 nan 0.000 0.446 62 V N 2.204 121.946 119.914 -0.286 0.000 2.287 62 V HA -0.152 3.967 4.120 -0.001 0.000 0.248 62 V C 2.489 178.512 176.094 -0.118 0.000 1.053 62 V CA 1.262 63.418 62.300 -0.240 0.000 1.027 62 V CB -0.594 31.018 31.823 -0.352 0.000 0.646 62 V HN 0.432 nan 8.190 nan 0.000 0.447 63 I N 0.575 120.959 120.570 -0.309 0.000 2.226 63 I HA -0.216 3.954 4.170 -0.001 0.000 0.245 63 I C 2.313 178.278 176.117 -0.254 0.000 1.100 63 I CA 1.849 62.886 61.300 -0.438 0.000 1.374 63 I CB -1.600 36.134 38.000 -0.443 0.000 1.057 63 I HN 0.409 nan 8.210 nan 0.000 0.413 64 N N 0.147 118.754 118.700 -0.156 0.000 2.223 64 N HA -0.185 4.555 4.740 -0.001 0.000 0.185 64 N C 1.966 177.392 175.510 -0.139 0.000 1.016 64 N CA 1.045 54.018 53.050 -0.128 0.000 0.863 64 N CB -0.071 38.327 38.487 -0.149 0.000 0.983 64 N HN 0.371 nan 8.380 nan 0.000 0.429 65 H N -1.444 117.528 119.070 -0.165 0.000 2.353 65 H HA -0.118 4.438 4.556 -0.001 0.000 0.300 65 H C 1.330 176.532 175.328 -0.210 0.000 1.090 65 H CA 1.510 57.433 56.048 -0.208 0.000 1.327 65 H CB -0.188 29.399 29.762 -0.292 0.000 1.383 65 H HN 0.431 nan 8.280 nan 0.000 0.508 66 Y N 0.810 121.098 120.300 -0.020 0.000 2.242 66 Y HA -0.166 4.383 4.550 -0.000 0.000 0.291 66 Y C 2.929 178.897 175.900 0.114 0.000 1.137 66 Y CA 1.138 59.276 58.100 0.065 0.000 1.181 66 Y CB -0.103 38.248 38.460 -0.182 0.000 0.989 66 Y HN 0.027 nan 8.280 nan 0.000 0.527 67 R N -0.073 120.518 120.500 0.152 0.000 2.120 67 R HA -0.170 4.170 4.340 -0.001 0.000 0.234 67 R C 1.884 178.224 176.300 0.068 0.000 1.123 67 R CA 1.452 57.646 56.100 0.156 0.000 0.975 67 R CB -0.098 30.257 30.300 0.092 0.000 0.866 67 R HN 0.262 nan 8.270 nan 0.000 0.446 68 M N 0.188 119.787 119.600 -0.001 0.000 2.156 68 M HA -0.087 4.393 4.480 -0.001 0.000 0.264 68 M C 1.732 178.005 176.300 -0.046 0.000 1.067 68 M CA 1.491 56.767 55.300 -0.040 0.000 1.131 68 M CB -0.518 32.027 32.600 -0.092 0.000 1.368 68 M HN 0.119 nan 8.290 nan 0.000 0.416 69 R N 0.545 121.012 120.500 -0.055 0.000 2.328 69 R HA 0.156 4.495 4.340 -0.001 0.000 0.206 69 R C 0.817 176.963 176.300 -0.257 0.000 0.990 69 R CA 0.404 56.421 56.100 -0.139 0.000 1.085 69 R CB -0.518 29.706 30.300 -0.127 0.000 0.998 69 R HN 0.603 nan 8.270 nan 0.000 0.484 70 G N 1.949 110.688 108.800 -0.101 0.000 2.273 70 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.280 70 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.280 70 G C -0.394 174.489 174.900 -0.028 0.000 1.047 70 G CA -0.101 44.965 45.100 -0.057 0.000 0.869 70 G HN 0.476 nan 8.290 nan 0.000 0.502 71 H N 0.346 119.552 119.070 0.227 0.000 2.800 71 H HA 0.334 4.890 4.556 -0.000 0.000 0.291 71 H C 1.604 177.014 175.328 0.137 0.000 1.076 71 H CA 0.430 56.620 56.048 0.236 0.000 1.452 71 H CB 1.471 31.482 29.762 0.416 0.000 1.461 71 H HN 0.248 nan 8.280 nan 0.000 0.488 72 S N 5.035 120.828 115.700 0.155 0.000 2.425 72 S HA -0.195 4.275 4.470 -0.001 0.000 0.256 72 S C -0.468 174.087 174.600 -0.074 0.000 1.101 72 S CA 1.948 60.167 58.200 0.032 0.000 1.188 72 S CB -0.589 62.620 63.200 0.016 0.000 1.085 72 S HN 0.595 nan 8.310 nan 0.000 0.439 73 P HA -0.115 nan 4.420 nan 0.000 0.214 73 P C 1.064 178.104 177.300 -0.433 0.000 1.169 73 P CA 1.591 64.397 63.100 -0.490 0.000 0.908 73 P CB -0.370 30.751 31.700 -0.966 0.000 0.791 74 F N -0.559 119.428 119.950 0.062 0.000 2.456 74 F HA 0.165 4.691 4.527 -0.001 0.000 0.298 74 F C 2.511 178.347 175.800 0.061 0.000 1.104 74 F CA 0.468 58.507 58.000 0.066 0.000 1.435 74 F CB -1.343 37.715 39.000 0.096 0.000 1.078 74 F HN -0.116 nan 8.300 nan 0.000 0.546 75 A N 1.026 123.955 122.820 0.182 0.000 1.948 75 A HA -0.291 4.029 4.320 -0.001 0.000 0.220 75 A C 1.965 179.597 177.584 0.080 0.000 1.177 75 A CA 2.237 54.344 52.037 0.116 0.000 0.636 75 A CB -1.671 17.372 19.000 0.071 0.000 0.815 75 A HN 0.479 nan 8.150 nan 0.000 0.449 76 N N -0.817 117.917 118.700 0.057 0.000 2.280 76 N HA 0.463 5.202 4.740 -0.001 0.000 0.192 76 N C 0.450 175.992 175.510 0.055 0.000 1.109 76 N CA 0.037 53.111 53.050 0.039 0.000 0.855 76 N CB -0.161 38.334 38.487 0.012 0.000 0.974 76 N HN 0.429 nan 8.380 nan 0.000 0.482 77 L N 0.538 121.821 121.223 0.099 0.000 2.371 77 L HA 0.309 4.648 4.340 -0.001 0.000 0.272 77 L C 2.026 178.956 176.870 0.100 0.000 1.124 77 L CA -0.093 54.819 54.840 0.120 0.000 0.816 77 L CB 1.418 43.612 42.059 0.224 0.000 1.129 77 L HN 0.459 nan 8.230 nan 0.000 0.448 78 K N 1.479 121.925 120.400 0.078 0.000 2.007 78 K HA -0.061 4.259 4.320 -0.001 0.000 0.206 78 K C 1.090 177.720 176.600 0.050 0.000 1.047 78 K CA 1.147 57.468 56.287 0.056 0.000 0.937 78 K CB -0.387 32.140 32.500 0.045 0.000 0.718 78 K HN 0.699 nan 8.250 nan 0.000 0.438 79 S N -0.597 115.137 115.700 0.058 0.000 4.012 79 S HA -0.114 4.356 4.470 -0.001 0.000 0.494 79 S C 0.079 174.700 174.600 0.034 0.000 0.810 79 S CA 0.106 58.333 58.200 0.046 0.000 1.309 79 S CB -2.662 60.556 63.200 0.030 0.000 0.822 79 S HN 0.704 nan 8.310 nan 0.000 0.644 80 C N 1.938 121.262 119.300 0.040 0.000 2.649 80 C HA 0.540 5.000 4.460 -0.001 0.000 0.377 80 C C 1.605 176.614 174.990 0.032 0.000 1.321 80 C CA -0.408 58.630 59.018 0.033 0.000 2.368 80 C CB 0.467 28.228 27.740 0.036 0.000 2.597 80 C HN 0.905 nan 8.230 nan 0.000 0.678 81 c N 4.221 122.839 118.600 0.030 0.000 2.223 81 c HA 0.714 5.283 4.570 -0.001 0.000 0.324 81 c C 0.050 174.166 174.090 0.042 0.000 1.196 81 c CA -0.192 56.155 56.329 0.030 0.000 1.628 81 c CB -2.091 40.434 42.510 0.026 0.000 2.229 81 c HN 0.795 nan 8.230 nan 0.000 0.486 82 V N 3.752 123.691 119.914 0.043 0.000 3.158 82 V HA 0.796 4.915 4.120 -0.001 0.000 0.311 82 V C -2.940 173.183 176.094 0.049 0.000 1.181 82 V CA -2.658 59.672 62.300 0.050 0.000 1.054 82 V CB 1.516 33.367 31.823 0.047 0.000 1.085 82 V HN 0.549 nan 8.190 nan 0.000 0.446 83 P HA 0.284 nan 4.420 nan 0.000 0.271 83 P C 0.464 177.792 177.300 0.046 0.000 1.220 83 P CA 0.385 63.516 63.100 0.053 0.000 0.768 83 P CB 0.971 32.709 31.700 0.065 0.000 0.848 84 T N -0.736 113.842 114.554 0.041 0.000 2.971 84 T HA 0.298 4.648 4.350 -0.001 0.000 0.252 84 T C 0.537 175.259 174.700 0.037 0.000 1.022 84 T CA 0.165 62.287 62.100 0.038 0.000 0.980 84 T CB -0.186 68.704 68.868 0.037 0.000 1.044 84 T HN 0.354 nan 8.240 nan 0.000 0.501 85 K N 1.055 121.478 120.400 0.038 0.000 2.578 85 K HA 0.749 5.069 4.320 -0.001 0.000 0.250 85 K C -1.238 175.390 176.600 0.047 0.000 0.955 85 K CA -0.745 55.565 56.287 0.038 0.000 0.825 85 K CB 0.967 33.487 32.500 0.033 0.000 1.151 85 K HN 0.305 nan 8.250 nan 0.000 0.432 86 L N 1.886 123.140 121.223 0.052 0.000 2.346 86 L HA 0.712 5.051 4.340 -0.001 0.000 0.274 86 L C 0.425 177.333 176.870 0.063 0.000 1.007 86 L CA -0.997 53.882 54.840 0.065 0.000 0.818 86 L CB 2.253 44.356 42.059 0.074 0.000 1.284 86 L HN 0.859 nan 8.230 nan 0.000 0.424 87 R N 1.988 122.532 120.500 0.074 0.000 2.637 87 R HA 0.723 5.063 4.340 -0.001 0.000 0.291 87 R C -2.864 173.483 176.300 0.078 0.000 0.963 87 R CA -1.848 54.293 56.100 0.068 0.000 0.901 87 R CB 1.595 31.934 30.300 0.065 0.000 1.160 87 R HN 0.225 nan 8.270 nan 0.000 0.457 88 P HA 0.087 nan 4.420 nan 0.000 0.272 88 P C -0.956 176.376 177.300 0.054 0.000 1.240 88 P CA -0.332 62.801 63.100 0.054 0.000 0.791 88 P CB 0.820 32.544 31.700 0.041 0.000 0.978 89 M N 0.222 119.842 119.600 0.033 0.000 2.470 89 M HA 0.337 4.817 4.480 -0.001 0.000 0.285 89 M C -1.021 175.279 176.300 -0.000 0.000 1.213 89 M CA -0.460 54.852 55.300 0.020 0.000 0.901 89 M CB 2.210 34.805 32.600 -0.008 0.000 1.718 89 M HN 0.120 nan 8.290 nan 0.000 0.469 90 S N 3.868 119.573 115.700 0.010 0.000 2.586 90 S HA 0.705 5.174 4.470 -0.001 0.000 0.274 90 S C -0.696 173.904 174.600 -0.000 0.000 1.281 90 S CA -0.454 57.753 58.200 0.013 0.000 1.035 90 S CB 0.871 64.083 63.200 0.019 0.000 0.962 90 S HN 0.667 nan 8.310 nan 0.000 0.512 91 M N 2.482 122.098 119.600 0.028 0.000 2.550 91 M HA 0.470 4.950 4.480 -0.001 0.000 0.292 91 M C -1.750 174.613 176.300 0.105 0.000 1.221 91 M CA -0.789 54.531 55.300 0.033 0.000 0.873 91 M CB 2.107 34.693 32.600 -0.025 0.000 1.727 91 M HN 0.412 nan 8.290 nan 0.000 0.459 92 L N 4.162 125.402 121.223 0.028 0.000 2.345 92 L HA 0.575 4.914 4.340 -0.001 0.000 0.274 92 L C -1.511 175.294 176.870 -0.109 0.000 0.999 92 L CA -0.177 54.612 54.840 -0.085 0.000 0.849 92 L CB 0.608 42.595 42.059 -0.120 0.000 1.220 92 L HN 0.611 nan 8.230 nan 0.000 0.422 93 Y N 1.943 122.113 120.300 -0.217 0.000 2.705 93 Y HA 0.667 5.216 4.550 -0.001 0.000 0.332 93 Y C -1.456 174.321 175.900 -0.205 0.000 1.157 93 Y CA -1.605 56.363 58.100 -0.220 0.000 1.091 93 Y CB 0.876 39.312 38.460 -0.039 0.000 1.301 93 Y HN 0.329 nan 8.280 nan 0.000 0.488 94 Y N 2.111 122.534 120.300 0.206 0.000 2.313 94 Y HA 0.230 4.780 4.550 -0.001 0.000 0.332 94 Y C 0.357 176.379 175.900 0.203 0.000 1.071 94 Y CA -0.580 57.579 58.100 0.098 0.000 1.169 94 Y CB 0.862 39.398 38.460 0.128 0.000 1.192 94 Y HN 0.764 nan 8.280 nan 0.000 0.487 95 D N 0.087 120.604 120.400 0.195 0.000 2.301 95 D HA -0.065 4.575 4.640 -0.001 0.000 0.287 95 D C 0.716 177.074 176.300 0.096 0.000 1.179 95 D CA 0.174 54.288 54.000 0.189 0.000 1.060 95 D CB 0.025 40.885 40.800 0.099 0.000 1.135 95 D HN 0.443 nan 8.370 nan 0.000 0.531 96 D N -2.345 118.070 120.400 0.026 0.000 2.333 96 D HA 0.105 4.745 4.640 -0.001 0.000 0.208 96 D C 1.670 177.961 176.300 -0.015 0.000 0.984 96 D CA 0.796 54.782 54.000 -0.024 0.000 0.873 96 D CB -0.177 40.594 40.800 -0.049 0.000 0.935 96 D HN 0.482 nan 8.370 nan 0.000 0.521 97 G N -0.629 108.173 108.800 0.004 0.000 3.337 97 G HA2 0.009 3.969 3.960 -0.001 0.000 0.246 97 G HA3 0.009 3.969 3.960 -0.001 0.000 0.246 97 G C 0.309 175.215 174.900 0.009 0.000 1.131 97 G CA -0.157 44.941 45.100 -0.003 0.000 0.773 97 G HN 0.059 nan 8.290 nan 0.000 0.544 98 Q N 0.012 119.834 119.800 0.037 0.000 2.489 98 Q HA -0.159 4.181 4.340 -0.001 0.000 0.259 98 Q C -0.255 175.850 176.000 0.175 0.000 0.934 98 Q CA 0.637 56.483 55.803 0.071 0.000 1.131 98 Q CB -2.363 26.343 28.738 -0.054 0.000 1.472 98 Q HN 0.674 nan 8.270 nan 0.000 0.560 99 N N 0.834 119.602 118.700 0.114 0.000 2.530 99 N HA 0.319 5.058 4.740 -0.001 0.000 0.277 99 N C 0.527 176.051 175.510 0.024 0.000 1.168 99 N CA -0.347 52.743 53.050 0.067 0.000 0.979 99 N CB 0.759 39.247 38.487 0.002 0.000 1.141 99 N HN 0.149 nan 8.380 nan 0.000 0.459 100 I N 2.842 123.391 120.570 -0.035 0.000 2.436 100 I HA 0.159 4.328 4.170 -0.001 0.000 0.289 100 I C 0.240 176.203 176.117 -0.257 0.000 1.083 100 I CA 0.297 61.475 61.300 -0.204 0.000 1.372 100 I CB 0.103 38.006 38.000 -0.162 0.000 1.408 100 I HN 0.254 nan 8.210 nan 0.000 0.516 101 I N 6.845 127.145 120.570 -0.450 0.000 2.689 101 I HA 0.407 4.577 4.170 -0.001 0.000 0.299 101 I C -0.224 175.597 176.117 -0.494 0.000 1.059 101 I CA -0.974 60.037 61.300 -0.482 0.000 1.055 101 I CB 2.199 39.813 38.000 -0.643 0.000 1.243 101 I HN 0.392 nan 8.210 nan 0.000 0.425 102 K N 6.511 126.765 120.400 -0.244 0.000 2.394 102 K HA 0.487 4.806 4.320 -0.001 0.000 0.260 102 K C -1.429 175.167 176.600 -0.007 0.000 0.967 102 K CA -0.443 55.779 56.287 -0.109 0.000 0.855 102 K CB 1.639 34.094 32.500 -0.075 0.000 1.101 102 K HN 0.688 nan 8.250 nan 0.000 0.433 103 K N 2.953 123.422 120.400 0.116 0.000 2.477 103 K HA 0.309 4.629 4.320 -0.001 0.000 0.255 103 K C -1.319 175.340 176.600 0.098 0.000 0.952 103 K CA -0.605 55.762 56.287 0.132 0.000 0.826 103 K CB 1.372 34.008 32.500 0.226 0.000 1.331 103 K HN 0.328 nan 8.250 nan 0.000 0.437 104 D N 3.111 123.547 120.400 0.060 0.000 2.339 104 D HA 0.272 4.912 4.640 -0.001 0.000 0.241 104 D C -0.314 176.004 176.300 0.031 0.000 1.183 104 D CA -0.006 54.016 54.000 0.038 0.000 0.859 104 D CB 0.506 41.324 40.800 0.031 0.000 1.067 104 D HN 0.353 nan 8.370 nan 0.000 0.484 105 I N 2.852 123.430 120.570 0.013 0.000 2.342 105 I HA 0.085 4.254 4.170 -0.001 0.000 0.291 105 I C 0.869 176.997 176.117 0.019 0.000 1.010 105 I CA -0.745 60.556 61.300 0.002 0.000 1.308 105 I CB 0.913 38.893 38.000 -0.034 0.000 1.400 105 I HN 0.026 nan 8.210 nan 0.000 0.488 106 Q N 5.458 125.275 119.800 0.028 0.000 2.306 106 Q HA 0.186 4.526 4.340 -0.001 0.000 0.241 106 Q C -0.088 175.946 176.000 0.057 0.000 0.948 106 Q CA -0.383 55.444 55.803 0.040 0.000 0.886 106 Q CB 0.710 29.469 28.738 0.035 0.000 1.227 106 Q HN 0.572 nan 8.270 nan 0.000 0.457 107 N N 1.256 119.996 118.700 0.066 0.000 2.688 107 N HA -0.220 4.520 4.740 -0.001 0.000 0.258 107 N C 0.063 175.643 175.510 0.118 0.000 1.016 107 N CA 0.734 53.835 53.050 0.085 0.000 0.747 107 N CB -0.860 37.672 38.487 0.074 0.000 0.895 107 N HN 0.667 nan 8.380 nan 0.000 0.543 108 M N -0.500 119.182 119.600 0.136 0.000 2.516 108 M HA 0.217 4.697 4.480 -0.001 0.000 0.259 108 M C 0.516 177.017 176.300 0.336 0.000 1.146 108 M CA 0.672 56.096 55.300 0.206 0.000 1.122 108 M CB 0.528 33.183 32.600 0.092 0.000 1.341 108 M HN 0.151 nan 8.290 nan 0.000 0.478 109 I N 0.633 121.349 120.570 0.244 0.000 2.406 109 I HA 0.220 4.389 4.170 -0.001 0.000 0.290 109 I C -0.579 175.622 176.117 0.140 0.000 0.999 109 I CA -0.889 60.545 61.300 0.223 0.000 1.124 109 I CB 2.157 40.288 38.000 0.218 0.000 1.289 109 I HN -0.306 nan 8.210 nan 0.000 0.441 110 V N 6.275 126.260 119.914 0.119 0.000 2.415 110 V HA 0.012 4.132 4.120 -0.001 0.000 0.267 110 V C 0.907 177.040 176.094 0.066 0.000 1.042 110 V CA 0.345 62.698 62.300 0.087 0.000 1.000 110 V CB 0.985 32.858 31.823 0.084 0.000 1.015 110 V HN 0.783 nan 8.190 nan 0.000 0.478 111 E N 4.348 124.583 120.200 0.058 0.000 2.132 111 E HA 0.193 4.542 4.350 -0.001 0.000 0.193 111 E C 0.893 177.510 176.600 0.029 0.000 0.951 111 E CA 1.205 57.631 56.400 0.043 0.000 0.843 111 E CB 0.430 30.157 29.700 0.045 0.000 0.807 111 E HN 0.816 nan 8.360 nan 0.000 0.467 112 E N -0.668 119.550 120.200 0.030 0.000 2.263 112 E HA 0.572 4.922 4.350 -0.001 0.000 0.268 112 E C -0.965 175.650 176.600 0.024 0.000 0.884 112 E CA -0.617 55.797 56.400 0.022 0.000 0.766 112 E CB 0.571 30.284 29.700 0.023 0.000 1.196 112 E HN 0.276 nan 8.360 nan 0.000 0.416 113 c N 0.813 119.422 118.600 0.016 0.000 2.325 113 c HA 1.098 5.667 4.570 -0.001 0.000 0.370 113 c C 1.265 175.365 174.090 0.018 0.000 1.217 113 c CA 0.366 56.706 56.329 0.019 0.000 2.254 113 c CB 1.364 43.879 42.510 0.008 0.000 2.282 113 c HN 1.229 nan 8.230 nan 0.000 0.564 114 G N -0.756 108.056 108.800 0.021 0.000 2.495 114 G HA2 0.539 4.498 3.960 -0.001 0.000 0.294 114 G HA3 0.539 4.498 3.960 -0.001 0.000 0.294 114 G C -1.701 173.212 174.900 0.022 0.000 1.397 114 G CA -0.279 44.833 45.100 0.020 0.000 0.790 114 G HN 0.808 nan 8.290 nan 0.000 0.486 115 c N 0.429 119.040 118.600 0.019 0.000 2.365 115 c HA 0.998 5.568 4.570 -0.001 0.000 0.349 115 c C 0.676 174.790 174.090 0.041 0.000 1.191 115 c CA 0.325 56.666 56.329 0.020 0.000 2.114 115 c CB 0.614 43.122 42.510 -0.003 0.000 2.367 115 c HN 1.340 nan 8.230 nan 0.000 0.530 116 S N 0.000 115.729 115.700 0.049 0.000 2.498 116 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 116 S CA 0.000 58.247 58.200 0.078 0.000 1.107 116 S CB 0.000 63.247 63.200 0.078 0.000 0.593 116 S HN 0.000 nan 8.310 nan 0.000 0.517