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_A 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 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.001 0.000 0.946 1 G CA 0.000 45.103 45.100 0.006 0.000 0.502 2 L N 2.002 123.223 121.223 -0.004 0.000 2.433 2 L HA 0.647 4.987 4.340 -0.000 0.000 0.256 2 L C -1.056 175.803 176.870 -0.019 0.000 1.063 2 L CA -0.651 54.183 54.840 -0.010 0.000 0.922 2 L CB 0.983 43.036 42.059 -0.010 0.000 1.238 2 L HN -0.085 nan 8.230 nan 0.000 0.466 3 E N 2.462 122.653 120.200 -0.016 0.000 2.290 3 E HA 0.114 4.463 4.350 -0.000 0.000 0.277 3 E C -0.032 176.553 176.600 -0.025 0.000 1.035 3 E CA -0.168 56.220 56.400 -0.020 0.000 0.873 3 E CB 0.641 30.334 29.700 -0.011 0.000 1.029 3 E HN 0.501 nan 8.360 nan 0.000 0.419 4 C N 3.601 122.878 119.300 -0.039 0.000 3.329 4 C HA 0.077 4.537 4.460 -0.000 0.000 0.537 4 C C 0.381 175.359 174.990 -0.020 0.000 1.034 4 C CA -0.791 58.205 59.018 -0.037 0.000 1.086 4 C CB -1.834 25.869 27.740 -0.061 0.000 1.392 4 C HN 0.579 nan 8.230 nan 0.000 0.612 5 D N 1.476 121.868 120.400 -0.013 0.000 2.390 5 D HA 0.321 4.961 4.640 -0.000 0.000 0.235 5 D C 1.413 177.710 176.300 -0.005 0.000 1.040 5 D CA 1.602 55.598 54.000 -0.007 0.000 0.923 5 D CB -0.094 40.703 40.800 -0.006 0.000 0.886 5 D HN 0.892 nan 8.370 nan 0.000 0.532 6 G N -1.284 107.512 108.800 -0.007 0.000 2.373 6 G HA2 0.237 4.197 3.960 -0.000 0.000 0.634 6 G HA3 0.237 4.197 3.960 -0.000 0.000 0.634 6 G C 0.610 175.507 174.900 -0.005 0.000 1.267 6 G CA 0.274 45.372 45.100 -0.004 0.000 1.008 6 G HN 0.415 nan 8.290 nan 0.000 0.497 7 K N -3.085 117.313 120.400 -0.004 0.000 3.184 7 K HA 0.106 4.426 4.320 -0.000 0.000 0.301 7 K C 1.792 178.389 176.600 -0.005 0.000 1.170 7 K CA 3.027 59.311 56.287 -0.004 0.000 0.897 7 K CB -2.265 30.232 32.500 -0.004 0.000 1.218 7 K HN 2.402 nan 8.250 nan 0.000 0.441 8 V N -0.634 119.276 119.914 -0.007 0.000 2.630 8 V HA 0.757 4.877 4.120 -0.000 0.000 0.305 8 V C 0.441 176.529 176.094 -0.009 0.000 1.046 8 V CA 0.106 62.400 62.300 -0.010 0.000 0.934 8 V CB 1.879 33.693 31.823 -0.015 0.000 1.003 8 V HN 0.488 nan 8.190 nan 0.000 0.451 9 N N 3.963 122.657 118.700 -0.009 0.000 2.104 9 N HA 0.274 5.014 4.740 -0.000 0.000 0.227 9 N C 0.135 175.640 175.510 -0.008 0.000 1.321 9 N CA 0.013 53.059 53.050 -0.007 0.000 0.877 9 N CB 0.366 38.850 38.487 -0.004 0.000 1.117 9 N HN 0.741 nan 8.380 nan 0.000 0.486 10 I N 0.580 121.144 120.570 -0.010 0.000 2.662 10 I HA 0.290 4.460 4.170 -0.000 0.000 0.291 10 I C 0.483 176.592 176.117 -0.014 0.000 1.046 10 I CA -0.675 60.619 61.300 -0.009 0.000 1.361 10 I CB 0.965 38.959 38.000 -0.009 0.000 1.429 10 I HN 0.092 nan 8.210 nan 0.000 0.558 11 c N 8.436 127.030 118.600 -0.011 0.000 2.250 11 c HA 0.148 4.718 4.570 -0.000 0.000 0.405 11 c C 0.867 174.941 174.090 -0.026 0.000 1.516 11 c CA -0.268 56.052 56.329 -0.015 0.000 1.412 11 c CB -2.703 39.805 42.510 -0.003 0.000 2.534 11 c HN 0.830 nan 8.230 nan 0.000 0.621 12 C N 5.162 124.432 119.300 -0.048 0.000 2.848 12 C HA 0.712 5.172 4.460 -0.000 0.000 0.317 12 C C -0.180 174.749 174.990 -0.103 0.000 1.260 12 C CA -1.148 57.833 59.018 -0.061 0.000 1.656 12 C CB 1.434 29.139 27.740 -0.059 0.000 2.174 12 C HN 0.926 nan 8.230 nan 0.000 0.479 13 K N 0.220 120.565 120.400 -0.091 0.000 2.171 13 K HA 0.478 4.798 4.320 -0.000 0.000 0.274 13 K C 0.162 176.648 176.600 -0.191 0.000 1.110 13 K CA 0.048 56.264 56.287 -0.118 0.000 0.952 13 K CB -0.054 32.419 32.500 -0.044 0.000 1.309 13 K HN 0.870 nan 8.250 nan 0.000 0.414 14 K N 4.164 124.305 120.400 -0.431 0.000 2.166 14 K HA 0.047 4.367 4.320 -0.000 0.000 0.273 14 K C -0.324 176.055 176.600 -0.369 0.000 1.095 14 K CA -0.229 55.725 56.287 -0.554 0.000 0.985 14 K CB -0.389 31.428 32.500 -1.139 0.000 1.172 14 K HN 0.827 nan 8.250 nan 0.000 0.401 15 Q N 0.825 120.619 119.800 -0.009 0.000 2.314 15 Q HA 0.719 5.059 4.340 -0.000 0.000 0.258 15 Q C -0.137 176.111 176.000 0.414 0.000 0.954 15 Q CA -0.540 55.383 55.803 0.201 0.000 0.890 15 Q CB 0.461 29.273 28.738 0.124 0.000 1.210 15 Q HN 0.813 nan 8.270 nan 0.000 0.410 16 F N 0.154 120.263 119.950 0.265 0.000 3.090 16 F HA 0.750 5.277 4.527 0.000 0.000 0.324 16 F C -2.164 173.768 175.800 0.221 0.000 1.189 16 F CA -1.766 56.395 58.000 0.268 0.000 0.907 16 F CB 1.224 40.389 39.000 0.274 0.000 1.445 16 F HN 0.584 nan 8.300 nan 0.000 0.500 17 F N 2.250 121.438 119.950 -1.270 0.000 2.561 17 F HA 0.767 5.294 4.527 0.001 0.000 0.313 17 F C -2.009 173.129 175.800 -1.103 0.000 1.126 17 F CA -0.899 56.433 58.000 -1.113 0.000 0.918 17 F CB 1.937 40.481 39.000 -0.760 0.000 1.199 17 F HN 0.484 nan 8.300 nan 0.000 0.444 18 V N 4.199 123.065 119.914 -1.747 0.000 2.547 18 V HA 0.487 4.607 4.120 -0.000 0.000 0.299 18 V C -0.501 174.608 176.094 -1.642 0.000 1.040 18 V CA -0.600 60.939 62.300 -1.268 0.000 0.913 18 V CB 1.826 33.037 31.823 -1.019 0.000 0.992 18 V HN 0.786 nan 8.190 nan 0.000 0.449 19 S N 3.013 118.287 115.700 -0.710 0.000 2.498 19 S HA 0.487 4.956 4.470 -0.000 0.000 0.317 19 S C 0.761 175.173 174.600 -0.313 0.000 1.090 19 S CA -0.606 57.291 58.200 -0.505 0.000 1.089 19 S CB 0.445 63.651 63.200 0.011 0.000 0.997 19 S HN 0.511 nan 8.310 nan 0.000 0.470 20 F N 3.218 123.031 119.950 -0.227 0.000 2.225 20 F HA -0.213 4.314 4.527 -0.000 0.000 0.302 20 F C 2.477 178.214 175.800 -0.104 0.000 1.068 20 F CA 0.564 58.463 58.000 -0.169 0.000 1.327 20 F CB -0.091 38.847 39.000 -0.104 0.000 1.043 20 F HN 0.536 nan 8.300 nan 0.000 0.506 21 K N 0.715 121.162 120.400 0.078 0.000 1.981 21 K HA -0.240 4.080 4.320 -0.000 0.000 0.228 21 K C 1.337 177.958 176.600 0.034 0.000 1.050 21 K CA 2.146 58.467 56.287 0.057 0.000 1.001 21 K CB -0.940 31.581 32.500 0.034 0.000 0.738 21 K HN 0.255 nan 8.250 nan 0.000 0.447 22 D N 0.484 120.883 120.400 -0.002 0.000 2.403 22 D HA -0.094 4.546 4.640 -0.000 0.000 0.227 22 D C 1.549 177.830 176.300 -0.033 0.000 0.995 22 D CA 0.650 54.643 54.000 -0.011 0.000 0.928 22 D CB -0.036 40.751 40.800 -0.022 0.000 0.887 22 D HN 0.198 nan 8.370 nan 0.000 0.529 23 I N -1.060 119.478 120.570 -0.053 0.000 3.526 23 I HA 0.188 4.357 4.170 -0.000 0.000 0.294 23 I C 2.142 178.262 176.117 0.004 0.000 1.229 23 I CA 0.431 61.652 61.300 -0.131 0.000 1.408 23 I CB -0.963 36.815 38.000 -0.371 0.000 1.127 23 I HN 0.138 nan 8.210 nan 0.000 0.439 24 G N 0.011 108.880 108.800 0.115 0.000 2.217 24 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.246 24 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.246 24 G C 0.791 175.948 174.900 0.427 0.000 0.990 24 G CA 0.341 45.586 45.100 0.240 0.000 0.627 24 G HN 0.212 nan 8.290 nan 0.000 0.522 25 W N 1.194 122.544 121.300 0.083 0.000 2.387 25 W HA -0.004 4.656 4.660 -0.001 0.000 0.272 25 W C 1.963 178.130 176.519 -0.588 0.000 1.224 25 W CA 0.416 57.653 57.345 -0.180 0.000 1.210 25 W CB -1.189 28.089 29.460 -0.303 0.000 1.125 25 W HN 0.610 nan 8.180 nan 0.000 0.572 26 N N 0.429 119.166 118.700 0.060 0.000 2.200 26 N HA -0.273 4.467 4.740 -0.000 0.000 0.199 26 N C 0.743 176.246 175.510 -0.013 0.000 0.987 26 N CA 2.147 55.226 53.050 0.048 0.000 0.908 26 N CB -0.125 38.431 38.487 0.115 0.000 1.035 26 N HN 0.040 nan 8.380 nan 0.000 0.481 27 D N -1.538 118.893 120.400 0.051 0.000 2.348 27 D HA -0.034 4.606 4.640 -0.000 0.000 0.211 27 D C 0.827 177.284 176.300 0.261 0.000 0.998 27 D CA 0.568 54.668 54.000 0.166 0.000 0.873 27 D CB -0.103 40.827 40.800 0.217 0.000 0.925 27 D HN 0.633 nan 8.370 nan 0.000 0.524 28 W N -0.262 121.121 121.300 0.140 0.000 2.534 28 W HA 0.366 5.027 4.660 0.001 0.000 0.339 28 W C -0.562 176.081 176.519 0.208 0.000 0.961 28 W CA -0.320 57.150 57.345 0.209 0.000 1.545 28 W CB -0.182 29.327 29.460 0.082 0.000 1.104 28 W HN -0.228 nan 8.180 nan 0.000 0.538 29 I N 2.284 122.596 120.570 -0.431 0.000 2.330 29 I HA 0.125 4.295 4.170 -0.000 0.000 0.286 29 I C 1.115 177.176 176.117 -0.092 0.000 1.025 29 I CA -0.764 60.323 61.300 -0.355 0.000 1.197 29 I CB 1.390 38.896 38.000 -0.823 0.000 1.358 29 I HN -0.302 nan 8.210 nan 0.000 0.467 30 I N 4.928 125.463 120.570 -0.058 0.000 2.076 30 I HA -0.143 4.027 4.170 -0.000 0.000 0.237 30 I C 1.176 177.303 176.117 0.017 0.000 1.059 30 I CA 1.559 62.828 61.300 -0.051 0.000 1.317 30 I CB 0.026 37.921 38.000 -0.176 0.000 1.037 30 I HN 0.716 nan 8.210 nan 0.000 0.398 31 A N -0.575 122.262 122.820 0.028 0.000 2.549 31 A HA 0.673 4.993 4.320 -0.000 0.000 0.297 31 A C -2.552 175.120 177.584 0.147 0.000 1.061 31 A CA -1.110 50.983 52.037 0.094 0.000 0.690 31 A CB 0.981 20.016 19.000 0.058 0.000 1.287 31 A HN -0.047 nan 8.150 nan 0.000 0.402 32 P HA 0.318 nan 4.420 nan 0.000 0.338 32 P C 0.462 177.953 177.300 0.319 0.000 1.308 32 P CA 0.405 63.633 63.100 0.213 0.000 0.753 32 P CB 1.055 32.849 31.700 0.156 0.000 1.579 33 S N -3.410 112.341 115.700 0.085 0.000 2.780 33 S HA 0.561 5.031 4.470 -0.000 0.000 0.248 33 S C 0.375 174.741 174.600 -0.391 0.000 1.036 33 S CA 0.200 58.438 58.200 0.063 0.000 1.061 33 S CB -0.634 62.603 63.200 0.061 0.000 1.037 33 S HN 0.918 nan 8.310 nan 0.000 0.584 34 G N 0.681 108.927 108.800 -0.925 0.000 2.368 34 G HA2 0.419 4.379 3.960 -0.000 0.000 0.303 34 G HA3 0.419 4.379 3.960 -0.000 0.000 0.303 34 G C -1.544 172.754 174.900 -1.003 0.000 1.590 34 G CA -0.464 43.760 45.100 -1.459 0.000 0.938 34 G HN 0.904 nan 8.290 nan 0.000 0.675 35 Y N -1.365 118.115 120.300 -1.367 0.000 2.588 35 Y HA 0.758 5.307 4.550 -0.001 0.000 0.343 35 Y C -0.408 175.013 175.900 -0.797 0.000 1.065 35 Y CA -1.588 56.099 58.100 -0.689 0.000 1.038 35 Y CB 0.909 39.186 38.460 -0.305 0.000 1.297 35 Y HN 0.610 nan 8.280 nan 0.000 0.467 36 H N 1.853 120.905 119.070 -0.031 0.000 3.362 36 H HA 0.520 5.075 4.556 -0.001 0.000 0.248 36 H C -0.224 175.038 175.328 -0.111 0.000 1.276 36 H CA 0.704 56.708 56.048 -0.073 0.000 1.520 36 H CB -0.034 29.800 29.762 0.119 0.000 1.624 36 H HN 0.810 nan 8.280 nan 0.000 0.502 37 A N 3.902 126.439 122.820 -0.473 0.000 2.301 37 A HA 0.283 4.603 4.320 -0.000 0.000 0.298 37 A C -0.075 177.535 177.584 0.044 0.000 1.185 37 A CA -1.048 50.915 52.037 -0.123 0.000 0.830 37 A CB 0.321 19.164 19.000 -0.261 0.000 1.112 37 A HN 0.656 nan 8.150 nan 0.000 0.508 38 N N 1.600 120.427 118.700 0.212 0.000 2.479 38 N HA 0.461 5.200 4.740 -0.000 0.000 0.285 38 N C -0.375 175.366 175.510 0.385 0.000 1.075 38 N CA -0.057 53.182 53.050 0.315 0.000 0.967 38 N CB 0.819 39.409 38.487 0.172 0.000 1.137 38 N HN 0.718 nan 8.380 nan 0.000 0.472 39 Y N -1.077 119.365 120.300 0.237 0.000 2.679 39 Y HA 0.809 5.358 4.550 -0.001 0.000 0.331 39 Y C -0.105 175.845 175.900 0.084 0.000 1.183 39 Y CA -1.257 56.923 58.100 0.133 0.000 1.290 39 Y CB 0.678 39.185 38.460 0.079 0.000 1.489 39 Y HN 0.468 nan 8.280 nan 0.000 0.583 40 c N -0.260 118.333 118.600 -0.012 0.000 2.888 40 c HA 0.795 5.365 4.570 -0.000 0.000 0.308 40 c C -1.362 172.712 174.090 -0.027 0.000 1.213 40 c CA -0.982 55.244 56.329 -0.173 0.000 1.461 40 c CB 1.027 43.505 42.510 -0.054 0.000 1.934 40 c HN 0.966 nan 8.230 nan 0.000 0.474 41 E N 1.040 121.186 120.200 -0.090 0.000 2.383 41 E HA 0.818 5.168 4.350 -0.000 0.000 0.275 41 E C -0.541 176.049 176.600 -0.017 0.000 0.918 41 E CA -0.797 55.609 56.400 0.010 0.000 0.764 41 E CB 2.271 32.019 29.700 0.081 0.000 1.252 41 E HN 1.800 nan 8.360 nan 0.000 0.449 42 G N 1.226 110.028 108.800 0.004 0.000 2.318 42 G HA2 0.147 4.107 3.960 -0.000 0.000 0.302 42 G HA3 0.147 4.107 3.960 -0.000 0.000 0.302 42 G C -1.246 173.657 174.900 0.004 0.000 1.633 42 G CA -1.025 44.074 45.100 -0.002 0.000 0.965 42 G HN 0.436 nan 8.290 nan 0.000 0.698 43 E N -0.928 119.273 120.200 0.002 0.000 2.397 43 E HA 0.559 4.909 4.350 -0.000 0.000 0.254 43 E C 0.057 176.658 176.600 0.001 0.000 1.231 43 E CA 0.062 56.464 56.400 0.003 0.000 0.954 43 E CB 0.836 30.536 29.700 0.000 0.000 1.024 43 E HN 0.563 nan 8.360 nan 0.000 0.481 44 c N 2.579 121.179 118.600 -0.000 0.000 3.335 44 c HA 0.382 4.952 4.570 -0.000 0.000 0.217 44 c C -2.240 171.842 174.090 -0.014 0.000 1.330 44 c CA -1.325 55.002 56.329 -0.004 0.000 1.470 44 c CB -1.030 41.481 42.510 0.002 0.000 1.806 44 c HN 0.576 nan 8.230 nan 0.000 0.468 45 P HA 0.336 nan 4.420 nan 0.000 0.276 45 P C 0.767 178.043 177.300 -0.040 0.000 1.252 45 P CA -0.049 63.035 63.100 -0.027 0.000 0.802 45 P CB 0.834 32.520 31.700 -0.022 0.000 1.035 46 S N -0.788 114.879 115.700 -0.056 0.000 2.387 46 S HA -0.165 4.305 4.470 -0.000 0.000 0.226 46 S C 2.094 176.652 174.600 -0.070 0.000 1.026 46 S CA 1.509 59.659 58.200 -0.083 0.000 0.972 46 S CB -1.523 61.608 63.200 -0.114 0.000 0.814 46 S HN 0.781 nan 8.310 nan 0.000 0.477 47 H N 1.984 121.024 119.070 -0.051 0.000 2.319 47 H HA 0.045 4.601 4.556 -0.000 0.000 0.297 47 H C 1.768 177.078 175.328 -0.030 0.000 1.097 47 H CA 1.823 57.849 56.048 -0.038 0.000 1.285 47 H CB -0.995 28.751 29.762 -0.028 0.000 1.368 47 H HN 0.555 nan 8.280 nan 0.000 0.495 48 I N 0.047 120.601 120.570 -0.027 0.000 3.686 48 I HA 0.357 4.527 4.170 -0.000 0.000 0.308 48 I C 2.062 178.169 176.117 -0.016 0.000 1.254 48 I CA 0.627 61.917 61.300 -0.017 0.000 1.175 48 I CB -0.503 37.488 38.000 -0.014 0.000 1.009 48 I HN 0.603 nan 8.210 nan 0.000 0.459 49 A N 1.802 124.606 122.820 -0.025 0.000 1.982 49 A HA 0.320 4.640 4.320 -0.000 0.000 0.217 49 A C 2.353 179.931 177.584 -0.011 0.000 1.457 49 A CA 0.832 52.854 52.037 -0.025 0.000 0.654 49 A CB -1.309 17.657 19.000 -0.057 0.000 1.150 49 A HN 0.343 nan 8.150 nan 0.000 0.509 50 G N -0.369 108.421 108.800 -0.018 0.000 2.507 50 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.221 50 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.221 50 G C 1.458 176.365 174.900 0.013 0.000 1.119 50 G CA 2.020 47.119 45.100 -0.001 0.000 0.751 50 G HN 0.470 nan 8.290 nan 0.000 0.574 51 T N 1.654 116.210 114.554 0.004 0.000 2.571 51 T HA -0.020 4.330 4.350 -0.000 0.000 0.255 51 T C 1.605 176.313 174.700 0.014 0.000 1.100 51 T CA 1.255 63.359 62.100 0.007 0.000 1.199 51 T CB -0.900 67.968 68.868 -0.001 0.000 0.870 51 T HN 0.773 nan 8.240 nan 0.000 0.399 52 S N 1.764 117.471 115.700 0.011 0.000 4.667 52 S HA -0.086 4.384 4.470 -0.000 0.000 0.551 52 S C 1.068 175.682 174.600 0.024 0.000 0.855 52 S CA 0.001 58.211 58.200 0.017 0.000 1.181 52 S CB -0.730 62.483 63.200 0.020 0.000 1.890 52 S HN 0.730 nan 8.310 nan 0.000 0.374 53 G N 2.559 111.371 108.800 0.020 0.000 3.028 53 G HA2 0.289 4.249 3.960 -0.000 0.000 0.205 53 G HA3 0.289 4.249 3.960 -0.000 0.000 0.205 53 G C 0.579 175.496 174.900 0.028 0.000 1.182 53 G CA 0.110 45.224 45.100 0.023 0.000 0.860 53 G HN 1.219 nan 8.290 nan 0.000 0.507 54 S N -1.159 114.561 115.700 0.033 0.000 2.745 54 S HA 0.512 4.982 4.470 -0.000 0.000 0.292 54 S C 1.748 176.378 174.600 0.050 0.000 1.127 54 S CA 0.397 58.619 58.200 0.037 0.000 1.007 54 S CB 1.441 64.662 63.200 0.034 0.000 1.165 54 S HN 0.244 nan 8.310 nan 0.000 0.544 55 S N 0.872 116.601 115.700 0.048 0.000 2.338 55 S HA -0.055 4.415 4.470 -0.000 0.000 0.218 55 S C 1.869 176.525 174.600 0.093 0.000 1.032 55 S CA 0.980 59.215 58.200 0.058 0.000 0.999 55 S CB -1.328 61.896 63.200 0.039 0.000 0.905 55 S HN 0.626 nan 8.310 nan 0.000 0.439 56 L N 2.863 124.137 121.223 0.084 0.000 2.661 56 L HA -0.113 4.227 4.340 -0.000 0.000 0.236 56 L C 2.763 179.717 176.870 0.140 0.000 1.176 56 L CA 0.888 55.797 54.840 0.115 0.000 0.836 56 L CB -1.302 40.810 42.059 0.088 0.000 0.960 56 L HN 0.549 nan 8.230 nan 0.000 0.455 57 S N 0.821 116.592 115.700 0.119 0.000 2.363 57 S HA -0.304 4.165 4.470 -0.000 0.000 0.218 57 S C 1.833 176.511 174.600 0.130 0.000 1.035 57 S CA 1.240 59.498 58.200 0.098 0.000 1.043 57 S CB -1.099 62.159 63.200 0.096 0.000 0.986 57 S HN 0.410 nan 8.310 nan 0.000 0.423 58 F N 2.965 122.945 119.950 0.050 0.000 2.045 58 F HA -0.307 4.220 4.527 -0.000 0.000 0.297 58 F C 2.790 178.625 175.800 0.058 0.000 1.114 58 F CA 2.459 60.487 58.000 0.046 0.000 1.207 58 F CB -0.642 38.388 39.000 0.050 0.000 0.964 58 F HN 0.389 nan 8.300 nan 0.000 0.486 59 H N -0.816 118.443 119.070 0.316 0.000 2.293 59 H HA -0.164 4.391 4.556 -0.000 0.000 0.300 59 H C 2.572 177.916 175.328 0.026 0.000 1.082 59 H CA 1.738 57.901 56.048 0.191 0.000 1.308 59 H CB -0.587 29.281 29.762 0.178 0.000 1.375 59 H HN 0.420 nan 8.280 nan 0.000 0.495 60 S N -0.524 115.256 115.700 0.134 0.000 2.380 60 S HA -0.168 4.302 4.470 -0.000 0.000 0.229 60 S C 2.121 176.659 174.600 -0.102 0.000 1.043 60 S CA 2.144 60.350 58.200 0.010 0.000 1.038 60 S CB -0.467 62.762 63.200 0.048 0.000 0.872 60 S HN 0.594 nan 8.310 nan 0.000 0.456 61 T N 1.129 115.622 114.554 -0.101 0.000 2.821 61 T HA -0.021 4.329 4.350 -0.000 0.000 0.267 61 T C 1.809 176.418 174.700 -0.153 0.000 1.046 61 T CA 1.413 63.437 62.100 -0.128 0.000 1.139 61 T CB -0.360 68.427 68.868 -0.135 0.000 0.871 61 T HN 0.284 nan 8.240 nan 0.000 0.454 62 V N 1.637 121.366 119.914 -0.308 0.000 2.453 62 V HA -0.068 4.052 4.120 -0.000 0.000 0.247 62 V C 2.399 178.329 176.094 -0.273 0.000 1.048 62 V CA 0.938 63.028 62.300 -0.350 0.000 1.049 62 V CB -0.462 31.112 31.823 -0.415 0.000 0.672 62 V HN 0.421 nan 8.190 nan 0.000 0.457 63 I N 0.737 121.100 120.570 -0.345 0.000 2.361 63 I HA -0.186 3.983 4.170 -0.000 0.000 0.251 63 I C 2.279 178.231 176.117 -0.275 0.000 1.133 63 I CA 1.395 62.476 61.300 -0.365 0.000 1.413 63 I CB -1.668 36.021 38.000 -0.518 0.000 1.073 63 I HN 0.391 nan 8.210 nan 0.000 0.424 64 N N 1.450 120.017 118.700 -0.222 0.000 2.013 64 N HA -0.229 4.511 4.740 -0.000 0.000 0.195 64 N C 1.181 176.554 175.510 -0.228 0.000 1.051 64 N CA 1.453 54.373 53.050 -0.216 0.000 0.851 64 N CB -0.462 37.870 38.487 -0.259 0.000 1.044 64 N HN 0.376 nan 8.380 nan 0.000 0.422 65 H N -1.055 117.818 119.070 -0.328 0.000 4.196 65 H HA 0.048 4.604 4.556 -0.000 0.000 0.236 65 H C 0.077 175.070 175.328 -0.559 0.000 1.023 65 H CA 0.492 56.319 56.048 -0.369 0.000 1.251 65 H CB -0.632 28.888 29.762 -0.403 0.000 1.343 65 H HN 0.451 nan 8.280 nan 0.000 0.815 66 Y N -0.176 120.110 120.300 -0.023 0.000 3.154 66 Y HA 0.013 4.563 4.550 -0.000 0.000 0.179 66 Y C 2.334 178.305 175.900 0.118 0.000 0.900 66 Y CA -0.723 57.402 58.100 0.042 0.000 1.743 66 Y CB 0.074 38.528 38.460 -0.010 0.000 1.362 66 Y HN 0.096 nan 8.280 nan 0.000 0.414 67 R N 0.938 121.595 120.500 0.262 0.000 2.316 67 R HA -0.190 4.150 4.340 -0.000 0.000 0.232 67 R C 1.455 177.797 176.300 0.070 0.000 1.137 67 R CA 1.434 57.634 56.100 0.167 0.000 1.012 67 R CB -0.667 29.712 30.300 0.130 0.000 0.859 67 R HN 0.402 nan 8.270 nan 0.000 0.474 68 M N 2.424 122.032 119.600 0.013 0.000 2.101 68 M HA -0.121 4.359 4.480 -0.000 0.000 0.259 68 M C 1.643 177.942 176.300 -0.002 0.000 1.083 68 M CA 1.733 56.996 55.300 -0.061 0.000 1.114 68 M CB -0.344 32.140 32.600 -0.194 0.000 1.281 68 M HN 0.126 nan 8.290 nan 0.000 0.422 69 R N 0.545 121.067 120.500 0.037 0.000 3.385 69 R HA 0.179 4.519 4.340 -0.000 0.000 0.236 69 R C 0.608 176.973 176.300 0.109 0.000 1.663 69 R CA 0.799 56.941 56.100 0.070 0.000 1.444 69 R CB -1.927 28.427 30.300 0.091 0.000 1.218 69 R HN 0.720 nan 8.270 nan 0.000 0.575 70 G N 1.131 109.992 108.800 0.102 0.000 2.269 70 G HA2 -0.339 3.620 3.960 -0.000 0.000 0.277 70 G HA3 -0.339 3.620 3.960 -0.000 0.000 0.277 70 G C 0.101 175.083 174.900 0.137 0.000 1.008 70 G CA 0.717 45.876 45.100 0.098 0.000 0.774 70 G HN 0.752 nan 8.290 nan 0.000 0.511 71 H N 0.415 119.576 119.070 0.152 0.000 2.852 71 H HA 0.240 4.795 4.556 -0.000 0.000 0.362 71 H C 1.954 177.374 175.328 0.154 0.000 1.122 71 H CA 0.769 56.932 56.048 0.191 0.000 1.419 71 H CB 0.829 30.812 29.762 0.368 0.000 1.401 71 H HN 0.233 nan 8.280 nan 0.000 0.609 72 S N 4.289 120.132 115.700 0.238 0.000 2.492 72 S HA -0.188 4.282 4.470 -0.000 0.000 0.234 72 S C -0.815 173.849 174.600 0.106 0.000 1.050 72 S CA 1.686 59.950 58.200 0.107 0.000 1.203 72 S CB -1.130 62.109 63.200 0.065 0.000 1.161 72 S HN 0.667 nan 8.310 nan 0.000 0.417 73 P HA 0.098 nan 4.420 nan 0.000 0.199 73 P C 1.111 178.392 177.300 -0.032 0.000 1.169 73 P CA 0.698 63.745 63.100 -0.087 0.000 0.900 73 P CB -0.366 31.148 31.700 -0.309 0.000 0.733 74 F N 0.268 120.229 119.950 0.018 0.000 2.128 74 F HA -0.420 4.107 4.527 -0.000 0.000 0.272 74 F C 2.371 178.192 175.800 0.035 0.000 1.090 74 F CA 2.081 60.098 58.000 0.028 0.000 1.405 74 F CB -1.946 37.081 39.000 0.044 0.000 0.898 74 F HN 0.101 nan 8.300 nan 0.000 0.496 75 A N 0.475 123.436 122.820 0.235 0.000 2.459 75 A HA -0.503 3.817 4.320 -0.000 0.000 0.278 75 A C 1.850 179.496 177.584 0.104 0.000 3.543 75 A CA 3.083 55.200 52.037 0.133 0.000 1.018 75 A CB -1.728 17.325 19.000 0.088 0.000 0.454 75 A HN 0.649 nan 8.150 nan 0.000 0.404 76 N N 0.101 118.842 118.700 0.069 0.000 2.247 76 N HA -0.228 4.512 4.740 -0.000 0.000 0.187 76 N C 1.076 176.626 175.510 0.068 0.000 0.885 76 N CA 1.558 54.639 53.050 0.051 0.000 0.910 76 N CB -1.168 37.335 38.487 0.026 0.000 1.055 76 N HN 0.878 nan 8.380 nan 0.000 0.813 77 L N 2.206 123.489 121.223 0.100 0.000 2.534 77 L HA 0.122 4.462 4.340 -0.000 0.000 0.271 77 L C 0.331 177.270 176.870 0.115 0.000 1.178 77 L CA 0.486 55.400 54.840 0.123 0.000 0.907 77 L CB -0.176 42.004 42.059 0.201 0.000 1.164 77 L HN 0.170 nan 8.230 nan 0.000 0.482 78 K N 3.354 123.804 120.400 0.083 0.000 2.156 78 K HA 0.206 4.526 4.320 -0.000 0.000 0.271 78 K C -0.193 176.445 176.600 0.063 0.000 0.995 78 K CA -0.393 55.934 56.287 0.065 0.000 0.890 78 K CB 1.117 33.645 32.500 0.048 0.000 1.073 78 K HN 0.763 nan 8.250 nan 0.000 0.454 79 S N 3.375 119.104 115.700 0.048 0.000 2.481 79 S HA 0.175 4.645 4.470 -0.000 0.000 0.276 79 S C -0.165 174.456 174.600 0.035 0.000 1.247 79 S CA -0.750 57.473 58.200 0.039 0.000 1.053 79 S CB -0.198 63.011 63.200 0.015 0.000 0.925 79 S HN 0.593 nan 8.310 nan 0.000 0.491 80 C N 3.634 122.960 119.300 0.043 0.000 2.423 80 C HA 0.736 5.196 4.460 -0.000 0.000 0.378 80 C C 0.639 175.652 174.990 0.037 0.000 1.244 80 C CA -0.956 58.087 59.018 0.040 0.000 1.978 80 C CB 0.909 28.677 27.740 0.046 0.000 2.252 80 C HN 1.006 nan 8.230 nan 0.000 0.526 81 c N 2.601 121.223 118.600 0.036 0.000 2.351 81 c HA 0.905 5.475 4.570 -0.000 0.000 0.326 81 c C -0.256 173.859 174.090 0.042 0.000 1.272 81 c CA -0.112 56.236 56.329 0.033 0.000 1.650 81 c CB -0.997 41.526 42.510 0.022 0.000 2.257 81 c HN 0.837 nan 8.230 nan 0.000 0.505 82 V N 2.691 122.631 119.914 0.043 0.000 3.182 82 V HA 0.748 4.868 4.120 -0.000 0.000 0.308 82 V C -2.951 173.172 176.094 0.048 0.000 1.240 82 V CA -2.380 59.951 62.300 0.052 0.000 1.063 82 V CB 1.516 33.372 31.823 0.055 0.000 1.076 82 V HN 0.644 nan 8.190 nan 0.000 0.446 83 P HA 0.300 nan 4.420 nan 0.000 0.276 83 P C 0.479 177.809 177.300 0.049 0.000 1.243 83 P CA 0.336 63.470 63.100 0.057 0.000 0.768 83 P CB 0.902 32.647 31.700 0.076 0.000 0.856 84 T N -0.617 113.962 114.554 0.041 0.000 2.978 84 T HA 0.309 4.658 4.350 -0.000 0.000 0.248 84 T C 0.612 175.332 174.700 0.033 0.000 1.018 84 T CA 0.184 62.306 62.100 0.036 0.000 1.026 84 T CB -0.145 68.743 68.868 0.033 0.000 1.032 84 T HN 0.364 nan 8.240 nan 0.000 0.485 85 K N 1.080 121.501 120.400 0.034 0.000 2.507 85 K HA 0.735 5.055 4.320 -0.000 0.000 0.252 85 K C -1.327 175.297 176.600 0.040 0.000 0.943 85 K CA -0.861 55.446 56.287 0.033 0.000 0.808 85 K CB 1.048 33.563 32.500 0.026 0.000 1.142 85 K HN 0.236 nan 8.250 nan 0.000 0.426 86 L N 1.071 122.319 121.223 0.042 0.000 2.342 86 L HA 0.730 5.070 4.340 -0.000 0.000 0.271 86 L C 0.469 177.363 176.870 0.040 0.000 1.008 86 L CA -1.128 53.742 54.840 0.051 0.000 0.818 86 L CB 1.994 44.091 42.059 0.063 0.000 1.296 86 L HN 0.892 nan 8.230 nan 0.000 0.427 87 R N 1.572 122.096 120.500 0.040 0.000 2.758 87 R HA 0.832 5.172 4.340 -0.000 0.000 0.265 87 R C -2.813 173.496 176.300 0.016 0.000 1.016 87 R CA -1.648 54.468 56.100 0.026 0.000 1.040 87 R CB 1.969 32.284 30.300 0.025 0.000 1.152 87 R HN 0.396 nan 8.270 nan 0.000 0.503 88 P HA 0.327 nan 4.420 nan 0.000 0.285 88 P C -1.292 175.988 177.300 -0.033 0.000 1.285 88 P CA -0.801 62.293 63.100 -0.011 0.000 0.854 88 P CB 1.619 33.319 31.700 0.000 0.000 1.180 89 M N 0.173 119.734 119.600 -0.066 0.000 2.501 89 M HA 0.321 4.801 4.480 -0.000 0.000 0.293 89 M C -0.826 175.448 176.300 -0.043 0.000 1.192 89 M CA -0.572 54.683 55.300 -0.076 0.000 0.886 89 M CB 2.338 34.833 32.600 -0.176 0.000 1.710 89 M HN 0.191 nan 8.290 nan 0.000 0.457 90 S N 4.241 119.934 115.700 -0.012 0.000 2.549 90 S HA 0.486 4.956 4.470 -0.000 0.000 0.279 90 S C -0.348 174.278 174.600 0.044 0.000 1.321 90 S CA -0.211 58.001 58.200 0.020 0.000 1.054 90 S CB 0.478 63.689 63.200 0.019 0.000 0.899 90 S HN 0.544 nan 8.310 nan 0.000 0.497 91 M N 2.313 121.968 119.600 0.092 0.000 2.690 91 M HA 0.604 5.083 4.480 -0.000 0.000 0.302 91 M C -1.330 175.077 176.300 0.179 0.000 1.234 91 M CA -0.759 54.634 55.300 0.155 0.000 0.853 91 M CB 1.723 34.433 32.600 0.184 0.000 1.748 91 M HN 0.538 nan 8.290 nan 0.000 0.469 92 L N 3.182 124.517 121.223 0.187 0.000 2.541 92 L HA 0.600 4.940 4.340 -0.000 0.000 0.266 92 L C -1.832 175.037 176.870 -0.002 0.000 0.966 92 L CA -0.128 54.702 54.840 -0.017 0.000 0.871 92 L CB 1.353 43.376 42.059 -0.059 0.000 1.232 92 L HN 0.702 nan 8.230 nan 0.000 0.408 93 Y N 1.868 122.086 120.300 -0.135 0.000 2.764 93 Y HA 0.655 5.204 4.550 -0.001 0.000 0.331 93 Y C -1.623 174.199 175.900 -0.130 0.000 1.280 93 Y CA -1.637 56.386 58.100 -0.128 0.000 1.065 93 Y CB 0.623 39.111 38.460 0.046 0.000 1.319 93 Y HN 0.352 nan 8.280 nan 0.000 0.453 94 Y N 1.962 122.468 120.300 0.342 0.000 2.307 94 Y HA 0.318 4.868 4.550 -0.000 0.000 0.324 94 Y C 0.604 176.713 175.900 0.348 0.000 1.238 94 Y CA -0.260 57.973 58.100 0.221 0.000 1.280 94 Y CB 0.734 39.301 38.460 0.177 0.000 1.248 94 Y HN 0.709 nan 8.280 nan 0.000 0.508 95 D N -0.365 120.236 120.400 0.334 0.000 2.539 95 D HA 0.046 4.686 4.640 -0.000 0.000 0.280 95 D C 0.012 176.380 176.300 0.113 0.000 1.208 95 D CA -0.300 53.836 54.000 0.227 0.000 1.088 95 D CB 0.532 41.420 40.800 0.147 0.000 1.149 95 D HN 0.515 nan 8.370 nan 0.000 0.596 96 D N -0.153 120.266 120.400 0.033 0.000 2.084 96 D HA -0.089 4.550 4.640 -0.000 0.000 0.196 96 D C 1.992 178.297 176.300 0.007 0.000 0.985 96 D CA 1.631 55.624 54.000 -0.011 0.000 0.826 96 D CB -0.698 40.080 40.800 -0.037 0.000 0.978 96 D HN 0.702 nan 8.370 nan 0.000 0.456 97 G N 0.506 109.318 108.800 0.019 0.000 2.537 97 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.220 97 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.220 97 G C 0.715 175.640 174.900 0.041 0.000 1.111 97 G CA 0.526 45.639 45.100 0.022 0.000 0.748 97 G HN 0.142 nan 8.290 nan 0.000 0.564 98 Q N -0.539 119.304 119.800 0.073 0.000 2.503 98 Q HA -0.141 4.198 4.340 -0.000 0.000 0.267 98 Q C -0.299 175.812 176.000 0.185 0.000 1.030 98 Q CA 0.922 56.787 55.803 0.103 0.000 1.041 98 Q CB -2.117 26.627 28.738 0.010 0.000 1.406 98 Q HN 0.713 nan 8.270 nan 0.000 0.524 99 N N 0.277 119.072 118.700 0.159 0.000 2.472 99 N HA 0.498 5.238 4.740 -0.000 0.000 0.289 99 N C 0.493 176.054 175.510 0.086 0.000 1.156 99 N CA -0.643 52.480 53.050 0.122 0.000 0.940 99 N CB 0.852 39.363 38.487 0.041 0.000 1.200 99 N HN 0.059 nan 8.380 nan 0.000 0.511 100 I N 1.368 121.930 120.570 -0.013 0.000 2.416 100 I HA 0.184 4.354 4.170 -0.000 0.000 0.288 100 I C -0.189 175.789 176.117 -0.231 0.000 1.051 100 I CA 0.050 61.224 61.300 -0.208 0.000 1.375 100 I CB 0.167 38.046 38.000 -0.203 0.000 1.407 100 I HN 0.273 nan 8.210 nan 0.000 0.516 101 I N 7.011 127.333 120.570 -0.413 0.000 2.533 101 I HA 0.292 4.461 4.170 -0.000 0.000 0.290 101 I C -0.216 175.586 176.117 -0.524 0.000 1.056 101 I CA -0.660 60.382 61.300 -0.429 0.000 1.057 101 I CB 1.741 39.491 38.000 -0.417 0.000 1.240 101 I HN 0.368 nan 8.210 nan 0.000 0.423 102 K N 5.768 126.010 120.400 -0.263 0.000 2.262 102 K HA 0.453 4.773 4.320 -0.000 0.000 0.282 102 K C -0.886 175.671 176.600 -0.072 0.000 1.066 102 K CA -0.314 55.880 56.287 -0.155 0.000 0.901 102 K CB 0.913 33.361 32.500 -0.087 0.000 1.089 102 K HN 0.504 nan 8.250 nan 0.000 0.476 103 K N 2.254 122.671 120.400 0.029 0.000 2.395 103 K HA 0.374 4.694 4.320 -0.000 0.000 0.245 103 K C -1.652 175.007 176.600 0.097 0.000 1.017 103 K CA -0.637 55.716 56.287 0.109 0.000 0.852 103 K CB 1.219 33.882 32.500 0.271 0.000 1.311 103 K HN 0.406 nan 8.250 nan 0.000 0.452 104 D N 2.093 122.534 120.400 0.068 0.000 2.441 104 D HA 0.227 4.866 4.640 -0.000 0.000 0.231 104 D C -0.425 175.898 176.300 0.039 0.000 1.073 104 D CA -0.433 53.594 54.000 0.045 0.000 0.850 104 D CB 0.493 41.306 40.800 0.023 0.000 1.062 104 D HN 0.280 nan 8.370 nan 0.000 0.524 105 I N 2.663 123.252 120.570 0.032 0.000 3.051 105 I HA -0.096 4.074 4.170 -0.000 0.000 0.290 105 I C 0.955 177.076 176.117 0.006 0.000 1.166 105 I CA 0.258 61.566 61.300 0.013 0.000 1.479 105 I CB -1.200 36.796 38.000 -0.006 0.000 1.505 105 I HN 0.302 nan 8.210 nan 0.000 0.654 106 Q N 4.745 124.553 119.800 0.014 0.000 2.348 106 Q HA -0.167 4.172 4.340 -0.000 0.000 0.331 106 Q C 0.675 176.685 176.000 0.017 0.000 1.099 106 Q CA 0.536 56.347 55.803 0.014 0.000 1.021 106 Q CB -0.034 28.713 28.738 0.016 0.000 1.166 106 Q HN 0.563 nan 8.270 nan 0.000 0.393 107 N N 1.635 120.346 118.700 0.018 0.000 2.648 107 N HA -0.224 4.516 4.740 -0.000 0.000 0.265 107 N C -0.118 175.417 175.510 0.042 0.000 1.100 107 N CA 1.066 54.134 53.050 0.030 0.000 0.715 107 N CB -0.689 37.818 38.487 0.033 0.000 0.881 107 N HN 0.747 nan 8.380 nan 0.000 0.548 108 M N 0.173 119.790 119.600 0.030 0.000 2.627 108 M HA 0.326 4.805 4.480 -0.000 0.000 0.236 108 M C 0.195 176.551 176.300 0.094 0.000 1.483 108 M CA 0.045 55.367 55.300 0.036 0.000 1.139 108 M CB 0.585 33.141 32.600 -0.073 0.000 1.399 108 M HN 0.344 nan 8.290 nan 0.000 0.549 109 I N 2.522 123.135 120.570 0.071 0.000 2.339 109 I HA 0.331 4.501 4.170 -0.000 0.000 0.290 109 I C -1.007 175.186 176.117 0.127 0.000 0.994 109 I CA -0.830 60.566 61.300 0.161 0.000 1.191 109 I CB 1.485 39.576 38.000 0.152 0.000 1.343 109 I HN -0.159 nan 8.210 nan 0.000 0.458 110 V N 7.437 127.440 119.914 0.148 0.000 2.637 110 V HA 0.108 4.228 4.120 -0.000 0.000 0.296 110 V C 0.521 176.672 176.094 0.095 0.000 1.046 110 V CA 0.321 62.689 62.300 0.113 0.000 1.066 110 V CB 1.175 33.074 31.823 0.126 0.000 0.968 110 V HN 0.962 nan 8.190 nan 0.000 0.483 111 E N 1.706 121.947 120.200 0.067 0.000 2.794 111 E HA 0.390 4.740 4.350 -0.000 0.000 0.203 111 E C -0.003 176.618 176.600 0.034 0.000 0.953 111 E CA 0.370 56.801 56.400 0.051 0.000 1.284 111 E CB 0.358 30.087 29.700 0.047 0.000 1.077 111 E HN 0.615 nan 8.360 nan 0.000 0.508 112 E N 0.436 120.657 120.200 0.035 0.000 2.343 112 E HA 0.553 4.902 4.350 -0.000 0.000 0.260 112 E C -0.738 175.878 176.600 0.027 0.000 0.908 112 E CA -0.750 55.665 56.400 0.025 0.000 0.814 112 E CB 0.302 30.016 29.700 0.024 0.000 1.302 112 E HN 0.308 nan 8.360 nan 0.000 0.408 113 c N 0.767 119.378 118.600 0.018 0.000 2.345 113 c HA 1.075 5.645 4.570 -0.000 0.000 0.369 113 c C 1.280 175.381 174.090 0.018 0.000 1.273 113 c CA 0.485 56.826 56.329 0.019 0.000 2.310 113 c CB 1.432 43.946 42.510 0.007 0.000 2.219 113 c HN 1.209 nan 8.230 nan 0.000 0.587 114 G N -0.521 108.292 108.800 0.022 0.000 2.616 114 G HA2 0.515 4.475 3.960 -0.000 0.000 0.294 114 G HA3 0.515 4.475 3.960 -0.000 0.000 0.294 114 G C -1.424 173.494 174.900 0.029 0.000 1.489 114 G CA -0.260 44.855 45.100 0.026 0.000 0.836 114 G HN 0.849 nan 8.290 nan 0.000 0.527 115 c N 0.264 118.881 118.600 0.028 0.000 2.362 115 c HA 0.932 5.502 4.570 -0.000 0.000 0.363 115 c C 0.868 174.982 174.090 0.040 0.000 1.220 115 c CA -0.076 56.270 56.329 0.028 0.000 2.379 115 c CB 1.136 43.656 42.510 0.016 0.000 2.351 115 c HN 0.892 nan 8.230 nan 0.000 0.582 116 S N 0.000 115.725 115.700 0.042 0.000 2.498 116 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 116 S CA 0.000 58.238 58.200 0.063 0.000 1.107 116 S CB 0.000 63.241 63.200 0.068 0.000 0.593 116 S HN 0.000 nan 8.310 nan 0.000 0.517