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_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 0.000 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 L N 0.064 121.285 121.223 -0.004 0.000 2.409 2 L HA 0.774 5.114 4.340 0.000 0.000 0.272 2 L C -0.820 176.039 176.870 -0.019 0.000 0.980 2 L CA -1.002 53.832 54.840 -0.010 0.000 0.826 2 L CB 2.015 44.069 42.059 -0.009 0.000 1.268 2 L HN 0.164 nan 8.230 nan 0.000 0.407 3 E N 3.215 123.403 120.200 -0.020 0.000 2.175 3 E HA 0.325 4.675 4.350 0.000 0.000 0.278 3 E C -0.793 175.787 176.600 -0.033 0.000 0.969 3 E CA -0.403 55.980 56.400 -0.029 0.000 0.796 3 E CB 1.108 30.793 29.700 -0.024 0.000 1.104 3 E HN 0.628 nan 8.360 nan 0.000 0.395 4 c N 4.104 122.674 118.600 -0.049 0.000 2.612 4 c HA 0.083 4.653 4.570 0.000 0.000 0.403 4 c C -0.140 173.930 174.090 -0.034 0.000 1.056 4 c CA -0.424 55.876 56.329 -0.049 0.000 1.256 4 c CB -1.562 40.901 42.510 -0.079 0.000 1.741 4 c HN 0.538 nan 8.230 nan 0.000 0.542 5 D N 1.735 122.120 120.400 -0.024 0.000 2.557 5 D HA 0.478 5.118 4.640 0.000 0.000 0.236 5 D C 0.755 177.048 176.300 -0.012 0.000 1.154 5 D CA 1.082 55.072 54.000 -0.017 0.000 0.985 5 D CB 0.662 41.453 40.800 -0.014 0.000 1.010 5 D HN 0.830 nan 8.370 nan 0.000 0.516 6 G N 0.628 109.421 108.800 -0.011 0.000 2.395 6 G HA2 0.022 3.982 3.960 0.000 0.000 0.201 6 G HA3 0.022 3.982 3.960 0.000 0.000 0.201 6 G C 0.400 175.296 174.900 -0.007 0.000 1.206 6 G CA 0.016 45.111 45.100 -0.007 0.000 1.210 6 G HN 0.430 nan 8.290 nan 0.000 0.557 7 K N -0.381 120.016 120.400 -0.005 0.000 2.537 7 K HA 0.743 5.063 4.320 0.000 0.000 0.206 7 K C 1.993 178.590 176.600 -0.005 0.000 1.041 7 K CA 1.281 57.566 56.287 -0.004 0.000 1.090 7 K CB 0.316 32.816 32.500 -0.001 0.000 0.833 7 K HN 1.306 nan 8.250 nan 0.000 0.493 8 V N 1.742 121.652 119.914 -0.007 0.000 2.278 8 V HA -0.319 3.801 4.120 0.000 0.000 0.251 8 V C 1.436 177.527 176.094 -0.005 0.000 1.062 8 V CA 2.142 64.438 62.300 -0.006 0.000 1.038 8 V CB -0.788 31.030 31.823 -0.008 0.000 0.646 8 V HN 1.014 nan 8.190 nan 0.000 0.447 9 N N -1.170 117.526 118.700 -0.006 0.000 2.989 9 N HA -0.162 4.578 4.740 0.000 0.000 0.247 9 N C -0.399 175.108 175.510 -0.004 0.000 1.119 9 N CA 0.062 53.110 53.050 -0.004 0.000 0.755 9 N CB -0.910 37.576 38.487 -0.002 0.000 1.100 9 N HN 0.507 nan 8.380 nan 0.000 0.550 10 I N 0.406 120.971 120.570 -0.008 0.000 2.910 10 I HA 0.251 4.421 4.170 0.000 0.000 0.310 10 I C 1.260 177.372 176.117 -0.009 0.000 1.043 10 I CA -1.013 60.283 61.300 -0.006 0.000 1.053 10 I CB 1.656 39.653 38.000 -0.005 0.000 1.242 10 I HN 0.183 nan 8.210 nan 0.000 0.452 11 c N 5.728 124.325 118.600 -0.004 0.000 2.698 11 c HA 0.196 4.766 4.570 0.000 0.000 0.394 11 c C 0.656 174.737 174.090 -0.014 0.000 1.358 11 c CA -0.865 55.461 56.329 -0.005 0.000 1.428 11 c CB -2.573 39.940 42.510 0.004 0.000 2.259 11 c HN 0.768 nan 8.230 nan 0.000 0.614 12 c N 4.727 123.308 118.600 -0.032 0.000 2.848 12 c HA 0.706 5.276 4.570 0.000 0.000 0.317 12 c C -0.337 173.704 174.090 -0.081 0.000 1.260 12 c CA -1.255 55.047 56.329 -0.044 0.000 1.656 12 c CB 1.173 43.657 42.510 -0.044 0.000 2.174 12 c HN 0.880 nan 8.230 nan 0.000 0.479 13 K N 1.005 121.357 120.400 -0.080 0.000 2.276 13 K HA 0.594 4.914 4.320 0.000 0.000 0.283 13 K C -0.124 176.369 176.600 -0.177 0.000 1.044 13 K CA 0.146 56.363 56.287 -0.116 0.000 0.944 13 K CB 0.476 32.943 32.500 -0.056 0.000 1.012 13 K HN 0.997 nan 8.250 nan 0.000 0.472 14 K N 3.719 123.908 120.400 -0.352 0.000 2.182 14 K HA 0.223 4.543 4.320 0.000 0.000 0.262 14 K C -0.462 176.001 176.600 -0.228 0.000 0.957 14 K CA -0.655 55.402 56.287 -0.384 0.000 0.842 14 K CB 0.995 33.050 32.500 -0.742 0.000 1.099 14 K HN 0.763 nan 8.250 nan 0.000 0.438 15 Q N 0.339 120.124 119.800 -0.026 0.000 2.352 15 Q HA 0.533 4.873 4.340 0.000 0.000 0.260 15 Q C -0.977 175.214 176.000 0.319 0.000 0.976 15 Q CA -0.047 55.840 55.803 0.141 0.000 0.881 15 Q CB 0.460 29.293 28.738 0.159 0.000 1.235 15 Q HN 0.623 nan 8.270 nan 0.000 0.419 16 F N 2.673 122.724 119.950 0.168 0.000 2.604 16 F HA 0.367 4.894 4.527 -0.000 0.000 0.316 16 F C -2.101 173.693 175.800 -0.010 0.000 1.136 16 F CA -1.408 56.675 58.000 0.139 0.000 0.989 16 F CB 1.066 40.209 39.000 0.239 0.000 1.258 16 F HN 0.468 nan 8.300 nan 0.000 0.451 17 F N 6.988 126.387 119.950 -0.918 0.000 2.404 17 F HA 0.672 5.199 4.527 0.000 0.000 0.354 17 F C -1.177 173.845 175.800 -1.298 0.000 1.122 17 F CA -0.766 56.615 58.000 -1.032 0.000 1.080 17 F CB 1.025 39.547 39.000 -0.797 0.000 1.131 17 F HN 0.227 nan 8.300 nan 0.000 0.471 18 V N 6.118 124.912 119.914 -1.867 0.000 2.364 18 V HA 0.246 4.366 4.120 0.000 0.000 0.272 18 V C 0.034 175.205 176.094 -1.539 0.000 1.036 18 V CA -0.390 61.025 62.300 -1.474 0.000 0.880 18 V CB 1.089 32.154 31.823 -1.263 0.000 0.991 18 V HN 0.823 nan 8.190 nan 0.000 0.460 19 S N 4.530 119.709 115.700 -0.868 0.000 2.554 19 S HA 0.434 4.904 4.470 0.000 0.000 0.278 19 S C 0.581 174.946 174.600 -0.391 0.000 1.242 19 S CA -0.430 57.473 58.200 -0.495 0.000 1.051 19 S CB 0.535 63.684 63.200 -0.085 0.000 0.986 19 S HN 0.526 nan 8.310 nan 0.000 0.502 20 F N 2.477 122.340 119.950 -0.144 0.000 2.780 20 F HA 0.185 4.712 4.527 0.000 0.000 0.299 20 F C 2.262 178.026 175.800 -0.059 0.000 1.146 20 F CA -0.063 57.871 58.000 -0.109 0.000 1.428 20 F CB 0.201 39.180 39.000 -0.035 0.000 1.115 20 F HN 0.571 nan 8.300 nan 0.000 0.583 21 K N 0.339 120.807 120.400 0.112 0.000 2.067 21 K HA -0.099 4.221 4.320 0.000 0.000 0.203 21 K C 1.476 178.099 176.600 0.039 0.000 1.048 21 K CA 1.067 57.406 56.287 0.087 0.000 0.954 21 K CB -0.065 32.474 32.500 0.065 0.000 0.737 21 K HN 0.060 nan 8.250 nan 0.000 0.444 22 D N 1.247 121.640 120.400 -0.012 0.000 2.133 22 D HA -0.212 4.428 4.640 0.000 0.000 0.192 22 D C 1.798 178.061 176.300 -0.062 0.000 1.001 22 D CA 1.336 55.313 54.000 -0.039 0.000 0.844 22 D CB -0.251 40.504 40.800 -0.075 0.000 0.944 22 D HN 0.238 nan 8.370 nan 0.000 0.447 23 I N -0.452 120.033 120.570 -0.142 0.000 2.546 23 I HA -0.026 4.144 4.170 0.000 0.000 0.255 23 I C 1.453 177.512 176.117 -0.098 0.000 1.163 23 I CA 0.864 61.988 61.300 -0.292 0.000 1.457 23 I CB -0.153 37.380 38.000 -0.778 0.000 1.092 23 I HN 0.136 nan 8.210 nan 0.000 0.434 24 G N -0.174 108.679 108.800 0.089 0.000 2.164 24 G HA2 -0.208 3.752 3.960 0.000 0.000 0.212 24 G HA3 -0.208 3.752 3.960 0.000 0.000 0.212 24 G C -0.039 175.218 174.900 0.595 0.000 1.031 24 G CA -0.287 44.983 45.100 0.284 0.000 0.730 24 G HN 0.321 nan 8.290 nan 0.000 0.501 25 W N 0.105 121.470 121.300 0.107 0.000 3.008 25 W HA 0.274 4.934 4.660 -0.000 0.000 0.355 25 W C 1.551 177.854 176.519 -0.360 0.000 1.095 25 W CA -0.327 56.957 57.345 -0.101 0.000 1.738 25 W CB -0.604 28.707 29.460 -0.248 0.000 1.091 25 W HN 0.373 nan 8.180 nan 0.000 0.574 26 N N 1.370 120.160 118.700 0.150 0.000 2.334 26 N HA -0.200 4.540 4.740 0.000 0.000 0.187 26 N C 0.942 176.487 175.510 0.058 0.000 1.016 26 N CA 2.236 55.346 53.050 0.100 0.000 0.879 26 N CB -0.141 38.430 38.487 0.140 0.000 0.965 26 N HN 0.009 nan 8.380 nan 0.000 0.438 27 D N -0.885 119.579 120.400 0.106 0.000 2.201 27 D HA -0.044 4.596 4.640 0.000 0.000 0.209 27 D C 1.590 178.056 176.300 0.278 0.000 0.961 27 D CA 0.778 54.883 54.000 0.175 0.000 0.861 27 D CB -0.540 40.381 40.800 0.202 0.000 0.997 27 D HN 0.636 nan 8.370 nan 0.000 0.486 28 W N 0.871 122.271 121.300 0.165 0.000 3.077 28 W HA 0.321 4.981 4.660 0.000 0.000 0.266 28 W C 0.039 176.668 176.519 0.183 0.000 1.300 28 W CA -0.256 57.256 57.345 0.278 0.000 1.586 28 W CB -0.087 29.440 29.460 0.113 0.000 1.103 28 W HN -0.225 nan 8.180 nan 0.000 0.652 29 I N 2.204 122.422 120.570 -0.586 0.000 2.291 29 I HA 0.085 4.255 4.170 0.000 0.000 0.290 29 I C 1.382 177.351 176.117 -0.248 0.000 1.050 29 I CA -0.512 60.403 61.300 -0.642 0.000 1.245 29 I CB 1.321 38.652 38.000 -1.114 0.000 1.405 29 I HN -0.234 nan 8.210 nan 0.000 0.478 30 I N 5.172 125.625 120.570 -0.194 0.000 2.202 30 I HA -0.035 4.135 4.170 0.000 0.000 0.242 30 I C 1.097 177.186 176.117 -0.047 0.000 1.091 30 I CA 0.847 62.072 61.300 -0.126 0.000 1.368 30 I CB 0.022 37.886 38.000 -0.226 0.000 1.058 30 I HN 0.680 nan 8.210 nan 0.000 0.410 31 A N -0.381 122.416 122.820 -0.039 0.000 2.599 31 A HA 0.544 4.864 4.320 0.000 0.000 0.294 31 A C -2.569 175.055 177.584 0.066 0.000 1.055 31 A CA -0.988 51.072 52.037 0.038 0.000 0.683 31 A CB 0.615 19.631 19.000 0.028 0.000 1.278 31 A HN -0.175 nan 8.150 nan 0.000 0.412 32 P HA 0.192 nan 4.420 nan 0.000 0.323 32 P C 0.778 178.226 177.300 0.246 0.000 1.319 32 P CA 0.801 63.998 63.100 0.163 0.000 0.741 32 P CB 0.503 32.301 31.700 0.164 0.000 1.545 33 S N -2.972 112.858 115.700 0.217 0.000 2.492 33 S HA 0.435 4.905 4.470 0.000 0.000 0.218 33 S C 1.021 175.675 174.600 0.089 0.000 1.016 33 S CA 0.332 58.673 58.200 0.235 0.000 0.916 33 S CB -0.289 63.003 63.200 0.153 0.000 0.791 33 S HN 0.828 nan 8.310 nan 0.000 0.513 34 G N 0.247 108.963 108.800 -0.140 0.000 2.495 34 G HA2 0.562 4.522 3.960 0.000 0.000 0.294 34 G HA3 0.562 4.522 3.960 0.000 0.000 0.294 34 G C -1.913 172.614 174.900 -0.621 0.000 1.397 34 G CA -0.538 44.036 45.100 -0.877 0.000 0.790 34 G HN 0.606 nan 8.290 nan 0.000 0.486 35 Y N -2.085 117.456 120.300 -1.265 0.000 2.656 35 Y HA 0.719 5.269 4.550 -0.000 0.000 0.334 35 Y C -1.265 174.228 175.900 -0.678 0.000 1.179 35 Y CA -1.563 56.167 58.100 -0.616 0.000 1.050 35 Y CB 0.636 38.938 38.460 -0.263 0.000 1.308 35 Y HN 0.615 nan 8.280 nan 0.000 0.456 36 H N 1.562 120.524 119.070 -0.181 0.000 2.934 36 H HA 0.609 5.165 4.556 0.000 0.000 0.273 36 H C 0.465 175.699 175.328 -0.157 0.000 1.121 36 H CA 0.554 56.500 56.048 -0.170 0.000 1.451 36 H CB 1.639 31.433 29.762 0.054 0.000 1.469 36 H HN 0.873 nan 8.280 nan 0.000 0.476 37 A N 3.543 126.167 122.820 -0.327 0.000 1.943 37 A HA 0.017 4.337 4.320 0.000 0.000 0.213 37 A C 0.518 178.206 177.584 0.172 0.000 1.181 37 A CA 0.070 52.059 52.037 -0.081 0.000 0.653 37 A CB 0.045 18.894 19.000 -0.252 0.000 0.833 37 A HN 0.861 nan 8.150 nan 0.000 0.451 38 N N -2.188 116.660 118.700 0.247 0.000 5.411 38 N HA -0.173 4.567 4.740 0.000 0.000 0.369 38 N C -0.580 175.116 175.510 0.311 0.000 1.223 38 N CA 1.669 54.878 53.050 0.264 0.000 2.614 38 N CB -0.967 37.601 38.487 0.134 0.000 0.550 38 N HN 0.876 nan 8.380 nan 0.000 0.736 39 Y N -3.417 116.923 120.300 0.066 0.000 2.655 39 Y HA 0.763 5.313 4.550 0.000 0.000 0.336 39 Y C -0.795 175.108 175.900 0.007 0.000 1.154 39 Y CA -1.256 56.850 58.100 0.009 0.000 1.055 39 Y CB 0.818 39.230 38.460 -0.081 0.000 1.295 39 Y HN 0.634 nan 8.280 nan 0.000 0.465 40 c N 1.624 120.306 118.600 0.137 0.000 2.341 40 c HA 0.756 5.326 4.570 0.000 0.000 0.338 40 c C -0.300 173.842 174.090 0.087 0.000 1.257 40 c CA -0.121 56.226 56.329 0.029 0.000 1.883 40 c CB 0.357 42.898 42.510 0.051 0.000 2.334 40 c HN 0.871 nan 8.230 nan 0.000 0.524 41 E N 0.718 120.914 120.200 -0.007 0.000 2.390 41 E HA 0.639 4.989 4.350 0.000 0.000 0.277 41 E C -0.568 176.034 176.600 0.004 0.000 0.939 41 E CA -0.133 56.292 56.400 0.042 0.000 0.769 41 E CB 2.115 31.854 29.700 0.065 0.000 1.251 41 E HN 1.213 nan 8.360 nan 0.000 0.450 42 G N 2.042 110.854 108.800 0.020 0.000 2.317 42 G HA2 0.029 3.989 3.960 0.000 0.000 0.445 42 G HA3 0.029 3.989 3.960 0.000 0.000 0.445 42 G C -1.433 173.475 174.900 0.013 0.000 1.486 42 G CA -0.846 44.259 45.100 0.009 0.000 0.991 42 G HN 0.539 nan 8.290 nan 0.000 0.660 43 E N -1.000 119.205 120.200 0.008 0.000 2.313 43 E HA 0.480 4.830 4.350 0.000 0.000 0.272 43 E C -0.179 176.425 176.600 0.007 0.000 1.038 43 E CA -0.517 55.888 56.400 0.008 0.000 0.863 43 E CB 1.124 30.827 29.700 0.006 0.000 1.060 43 E HN 0.490 nan 8.360 nan 0.000 0.402 44 c N 6.074 124.678 118.600 0.008 0.000 2.478 44 c HA 0.320 4.890 4.570 0.000 0.000 0.471 44 c C -1.985 172.106 174.090 0.002 0.000 1.146 44 c CA -1.578 54.755 56.329 0.006 0.000 1.532 44 c CB -1.757 40.759 42.510 0.010 0.000 1.622 44 c HN 0.580 nan 8.230 nan 0.000 0.568 45 P HA 0.156 nan 4.420 nan 0.000 0.274 45 P C 0.804 178.100 177.300 -0.008 0.000 1.264 45 P CA 0.197 63.294 63.100 -0.005 0.000 0.795 45 P CB 0.638 32.335 31.700 -0.005 0.000 1.064 46 S N -1.385 114.307 115.700 -0.014 0.000 2.404 46 S HA -0.108 4.362 4.470 0.000 0.000 0.223 46 S C 2.117 176.711 174.600 -0.010 0.000 1.040 46 S CA 1.231 59.421 58.200 -0.017 0.000 0.957 46 S CB -1.597 61.583 63.200 -0.032 0.000 0.826 46 S HN 0.748 nan 8.310 nan 0.000 0.491 47 H N 1.058 120.122 119.070 -0.010 0.000 2.460 47 H HA 0.078 4.634 4.556 0.000 0.000 0.297 47 H C 1.914 177.242 175.328 0.000 0.000 1.103 47 H CA 1.856 57.901 56.048 -0.005 0.000 1.292 47 H CB -0.769 28.990 29.762 -0.006 0.000 1.376 47 H HN 0.481 nan 8.280 nan 0.000 0.531 48 I N -0.197 120.373 120.570 -0.000 0.000 2.852 48 I HA 0.039 4.209 4.170 0.000 0.000 0.264 48 I C 3.087 179.208 176.117 0.007 0.000 1.179 48 I CA 0.763 62.065 61.300 0.003 0.000 1.480 48 I CB -0.144 37.858 38.000 0.002 0.000 1.111 48 I HN 0.591 nan 8.210 nan 0.000 0.441 49 A N 1.097 123.920 122.820 0.004 0.000 1.855 49 A HA -0.062 4.258 4.320 0.000 0.000 0.215 49 A C 2.354 179.944 177.584 0.010 0.000 1.191 49 A CA 1.849 53.889 52.037 0.006 0.000 0.613 49 A CB -1.284 17.714 19.000 -0.004 0.000 0.829 49 A HN 0.409 nan 8.150 nan 0.000 0.442 50 G N -2.005 106.799 108.800 0.006 0.000 2.623 50 G HA2 0.102 4.062 3.960 0.000 0.000 0.214 50 G HA3 0.102 4.062 3.960 0.000 0.000 0.214 50 G C 1.192 176.105 174.900 0.022 0.000 1.138 50 G CA 1.349 46.456 45.100 0.011 0.000 0.794 50 G HN 0.439 nan 8.290 nan 0.000 0.535 51 T N -0.258 114.307 114.554 0.018 0.000 3.060 51 T HA 0.107 4.457 4.350 0.000 0.000 0.249 51 T C 2.303 177.014 174.700 0.018 0.000 1.079 51 T CA 0.734 62.845 62.100 0.018 0.000 1.013 51 T CB 0.322 69.198 68.868 0.013 0.000 0.975 51 T HN 0.260 nan 8.240 nan 0.000 0.518 52 S N 0.598 116.310 115.700 0.020 0.000 2.470 52 S HA 0.234 4.704 4.470 0.000 0.000 0.225 52 S C 1.943 176.558 174.600 0.024 0.000 1.006 52 S CA 1.002 59.214 58.200 0.019 0.000 0.934 52 S CB -0.524 62.687 63.200 0.019 0.000 0.778 52 S HN 0.691 nan 8.310 nan 0.000 0.517 53 G N 1.518 110.337 108.800 0.032 0.000 2.179 53 G HA2 -0.285 3.675 3.960 0.000 0.000 0.257 53 G HA3 -0.285 3.675 3.960 0.000 0.000 0.257 53 G C 0.180 175.103 174.900 0.038 0.000 1.010 53 G CA 0.663 45.785 45.100 0.037 0.000 0.736 53 G HN 1.180 nan 8.290 nan 0.000 0.513 54 S N -0.719 115.005 115.700 0.040 0.000 2.645 54 S HA 0.633 5.103 4.470 0.000 0.000 0.266 54 S C 1.870 176.501 174.600 0.051 0.000 1.258 54 S CA 0.749 58.973 58.200 0.040 0.000 0.990 54 S CB 1.547 64.769 63.200 0.038 0.000 0.967 54 S HN 1.570 nan 8.310 nan 0.000 0.556 55 S N 0.773 116.500 115.700 0.046 0.000 2.440 55 S HA -0.050 4.420 4.470 0.000 0.000 0.238 55 S C 1.250 175.891 174.600 0.069 0.000 1.010 55 S CA 0.796 59.026 58.200 0.050 0.000 0.972 55 S CB -0.885 62.336 63.200 0.035 0.000 0.774 55 S HN 0.676 nan 8.310 nan 0.000 0.501 56 L N 1.118 122.384 121.223 0.072 0.000 2.653 56 L HA 0.284 4.624 4.340 0.000 0.000 0.231 56 L C 2.040 178.976 176.870 0.110 0.000 1.153 56 L CA -0.112 54.786 54.840 0.096 0.000 0.933 56 L CB -0.142 41.964 42.059 0.079 0.000 1.175 56 L HN 0.252 nan 8.230 nan 0.000 0.473 57 S N 0.249 116.010 115.700 0.101 0.000 2.345 57 S HA -0.144 4.326 4.470 0.000 0.000 0.219 57 S C 1.736 176.391 174.600 0.093 0.000 1.031 57 S CA 1.163 59.414 58.200 0.084 0.000 0.984 57 S CB -0.207 63.039 63.200 0.077 0.000 0.874 57 S HN 0.443 nan 8.310 nan 0.000 0.451 58 F N 2.368 122.342 119.950 0.040 0.000 2.069 58 F HA -0.188 4.339 4.527 0.000 0.000 0.298 58 F C 2.417 178.237 175.800 0.034 0.000 1.113 58 F CA 2.049 60.065 58.000 0.027 0.000 1.214 58 F CB -0.605 38.413 39.000 0.030 0.000 0.978 58 F HN 0.342 nan 8.300 nan 0.000 0.474 59 H N -1.148 117.979 119.070 0.095 0.000 2.319 59 H HA -0.178 4.378 4.556 0.000 0.000 0.299 59 H C 2.446 177.709 175.328 -0.110 0.000 1.092 59 H CA 1.707 57.757 56.048 0.003 0.000 1.302 59 H CB -0.373 29.430 29.762 0.068 0.000 1.373 59 H HN 0.359 nan 8.280 nan 0.000 0.497 60 S N -0.722 114.930 115.700 -0.081 0.000 2.419 60 S HA -0.104 4.366 4.470 0.000 0.000 0.233 60 S C 1.967 176.455 174.600 -0.187 0.000 1.016 60 S CA 1.583 59.702 58.200 -0.135 0.000 0.974 60 S CB -0.194 62.991 63.200 -0.024 0.000 0.786 60 S HN 0.547 nan 8.310 nan 0.000 0.492 61 T N 0.917 115.342 114.554 -0.216 0.000 2.985 61 T HA 0.046 4.396 4.350 0.000 0.000 0.266 61 T C 1.779 176.329 174.700 -0.250 0.000 1.076 61 T CA 0.941 62.930 62.100 -0.185 0.000 1.135 61 T CB -0.123 68.598 68.868 -0.245 0.000 0.890 61 T HN 0.231 nan 8.240 nan 0.000 0.480 62 V N 1.951 121.594 119.914 -0.452 0.000 2.283 62 V HA -0.104 4.016 4.120 0.000 0.000 0.243 62 V C 2.501 178.486 176.094 -0.181 0.000 1.039 62 V CA 1.137 63.209 62.300 -0.380 0.000 1.016 62 V CB -0.507 31.073 31.823 -0.405 0.000 0.650 62 V HN 0.392 nan 8.190 nan 0.000 0.449 63 I N 0.947 121.283 120.570 -0.390 0.000 2.127 63 I HA -0.256 3.914 4.170 0.000 0.000 0.241 63 I C 2.385 178.296 176.117 -0.344 0.000 1.075 63 I CA 2.128 63.094 61.300 -0.556 0.000 1.334 63 I CB -1.654 35.917 38.000 -0.716 0.000 1.040 63 I HN 0.422 nan 8.210 nan 0.000 0.405 64 N N 0.415 118.992 118.700 -0.205 0.000 2.272 64 N HA -0.224 4.516 4.740 0.000 0.000 0.185 64 N C 1.831 177.323 175.510 -0.029 0.000 1.014 64 N CA 1.342 54.334 53.050 -0.097 0.000 0.870 64 N CB -0.186 38.263 38.487 -0.064 0.000 0.975 64 N HN 0.352 nan 8.380 nan 0.000 0.433 65 H N -1.829 117.168 119.070 -0.122 0.000 2.462 65 H HA 0.039 4.595 4.556 0.000 0.000 0.292 65 H C 1.029 176.301 175.328 -0.093 0.000 1.049 65 H CA 1.243 57.221 56.048 -0.117 0.000 1.334 65 H CB -0.147 29.518 29.762 -0.162 0.000 1.404 65 H HN 0.361 nan 8.280 nan 0.000 0.544 66 Y N -0.148 120.152 120.300 -0.000 0.000 2.395 66 Y HA -0.049 4.501 4.550 0.000 0.000 0.293 66 Y C 2.606 178.581 175.900 0.124 0.000 1.123 66 Y CA 0.850 59.002 58.100 0.087 0.000 1.227 66 Y CB 0.179 38.691 38.460 0.086 0.000 1.012 66 Y HN 0.040 nan 8.280 nan 0.000 0.552 67 R N -0.402 120.189 120.500 0.151 0.000 2.193 67 R HA -0.073 4.267 4.340 0.000 0.000 0.213 67 R C 1.276 177.614 176.300 0.063 0.000 1.055 67 R CA 0.720 56.901 56.100 0.135 0.000 0.995 67 R CB 0.030 30.361 30.300 0.053 0.000 0.893 67 R HN 0.201 nan 8.270 nan 0.000 0.459 68 M N 0.114 119.712 119.600 -0.002 0.000 2.563 68 M HA 0.078 4.558 4.480 0.000 0.000 0.231 68 M C 0.805 177.085 176.300 -0.033 0.000 1.136 68 M CA 0.849 56.120 55.300 -0.049 0.000 1.026 68 M CB 0.215 32.732 32.600 -0.138 0.000 1.597 68 M HN 0.150 nan 8.290 nan 0.000 0.495 69 R N -1.169 119.338 120.500 0.010 0.000 2.453 69 R HA 0.306 4.646 4.340 0.000 0.000 0.233 69 R C 0.746 177.067 176.300 0.035 0.000 0.895 69 R CA 0.530 56.633 56.100 0.006 0.000 1.028 69 R CB 0.750 31.042 30.300 -0.013 0.000 1.255 69 R HN 0.339 nan 8.270 nan 0.000 0.571 70 G N 2.156 111.013 108.800 0.095 0.000 2.325 70 G HA2 -0.229 3.731 3.960 0.000 0.000 0.248 70 G HA3 -0.229 3.731 3.960 0.000 0.000 0.248 70 G C -0.536 174.435 174.900 0.118 0.000 1.108 70 G CA -0.387 44.772 45.100 0.098 0.000 0.881 70 G HN 0.309 nan 8.290 nan 0.000 0.494 71 H N 0.445 119.657 119.070 0.237 0.000 2.629 71 H HA 0.390 4.946 4.556 0.000 0.000 0.357 71 H C 1.945 177.318 175.328 0.074 0.000 1.121 71 H CA 0.677 56.847 56.048 0.204 0.000 1.406 71 H CB 1.303 31.278 29.762 0.355 0.000 1.456 71 H HN 0.251 nan 8.280 nan 0.000 0.579 72 S N 4.526 120.317 115.700 0.152 0.000 2.377 72 S HA -0.169 4.301 4.470 0.000 0.000 0.224 72 S C -0.621 173.926 174.600 -0.088 0.000 1.042 72 S CA 1.677 59.897 58.200 0.033 0.000 1.086 72 S CB -1.116 62.114 63.200 0.051 0.000 0.995 72 S HN 0.696 nan 8.310 nan 0.000 0.428 73 P HA -0.094 nan 4.420 nan 0.000 0.216 73 P C 0.818 177.900 177.300 -0.363 0.000 1.150 73 P CA 1.241 64.061 63.100 -0.466 0.000 0.843 73 P CB -0.310 30.921 31.700 -0.782 0.000 0.787 74 F N -1.036 118.941 119.950 0.045 0.000 2.797 74 F HA 0.304 4.831 4.527 0.000 0.000 0.302 74 F C 2.335 178.159 175.800 0.041 0.000 1.130 74 F CA 0.003 58.026 58.000 0.038 0.000 1.387 74 F CB -0.704 38.325 39.000 0.049 0.000 1.107 74 F HN -0.097 nan 8.300 nan 0.000 0.577 75 A N 1.037 123.955 122.820 0.163 0.000 1.902 75 A HA -0.177 4.143 4.320 0.000 0.000 0.217 75 A C 1.897 179.534 177.584 0.088 0.000 1.181 75 A CA 1.607 53.711 52.037 0.112 0.000 0.623 75 A CB -0.503 18.536 19.000 0.065 0.000 0.818 75 A HN 0.326 nan 8.150 nan 0.000 0.443 76 N N -0.314 118.430 118.700 0.074 0.000 2.322 76 N HA 0.165 4.905 4.740 0.000 0.000 0.194 76 N C -0.401 175.152 175.510 0.071 0.000 1.126 76 N CA 0.145 53.229 53.050 0.057 0.000 0.845 76 N CB 0.305 38.814 38.487 0.036 0.000 0.976 76 N HN 0.383 nan 8.380 nan 0.000 0.475 77 L N 1.393 122.682 121.223 0.109 0.000 2.264 77 L HA 0.277 4.618 4.340 0.000 0.000 0.289 77 L C 0.183 177.102 176.870 0.081 0.000 1.044 77 L CA -0.188 54.721 54.840 0.114 0.000 0.807 77 L CB 1.073 43.248 42.059 0.194 0.000 1.192 77 L HN -0.257 nan 8.230 nan 0.000 0.425 78 K N 1.873 122.308 120.400 0.058 0.000 2.182 78 K HA 0.237 4.557 4.320 0.000 0.000 0.262 78 K C -0.152 176.469 176.600 0.035 0.000 0.957 78 K CA -0.421 55.890 56.287 0.039 0.000 0.842 78 K CB 2.022 34.541 32.500 0.032 0.000 1.099 78 K HN 0.478 nan 8.250 nan 0.000 0.438 79 S N 2.878 118.592 115.700 0.023 0.000 2.494 79 S HA 0.040 4.510 4.470 0.000 0.000 0.312 79 S C 0.176 174.790 174.600 0.024 0.000 1.121 79 S CA -0.767 57.446 58.200 0.020 0.000 1.068 79 S CB -0.438 62.764 63.200 0.004 0.000 1.141 79 S HN 0.620 nan 8.310 nan 0.000 0.527 80 C N 5.277 124.596 119.300 0.031 0.000 2.644 80 C HA 0.370 4.830 4.460 0.000 0.000 0.417 80 C C 1.176 176.186 174.990 0.033 0.000 1.304 80 C CA -0.719 58.318 59.018 0.032 0.000 2.035 80 C CB -0.835 26.926 27.740 0.035 0.000 2.673 80 C HN 1.000 nan 8.230 nan 0.000 0.602 81 c N 8.074 126.693 118.600 0.032 0.000 2.416 81 c HA 0.599 5.169 4.570 0.000 0.000 0.355 81 c C 0.196 174.311 174.090 0.041 0.000 1.211 81 c CA 0.021 56.369 56.329 0.032 0.000 1.699 81 c CB -2.304 40.223 42.510 0.028 0.000 2.310 81 c HN 0.831 nan 8.230 nan 0.000 0.539 82 V N 4.241 124.180 119.914 0.042 0.000 3.160 82 V HA 0.797 4.917 4.120 0.000 0.000 0.310 82 V C -2.916 173.206 176.094 0.047 0.000 1.181 82 V CA -2.512 59.816 62.300 0.048 0.000 1.047 82 V CB 1.622 33.472 31.823 0.046 0.000 1.068 82 V HN 0.539 nan 8.190 nan 0.000 0.441 83 P HA 0.300 nan 4.420 nan 0.000 0.271 83 P C 0.454 177.781 177.300 0.045 0.000 1.216 83 P CA 0.451 63.583 63.100 0.053 0.000 0.771 83 P CB 0.839 32.578 31.700 0.065 0.000 0.864 84 T N -1.466 113.112 114.554 0.040 0.000 2.959 84 T HA 0.356 4.706 4.350 0.000 0.000 0.254 84 T C 0.526 175.247 174.700 0.035 0.000 1.003 84 T CA 0.050 62.172 62.100 0.036 0.000 0.950 84 T CB -0.118 68.770 68.868 0.034 0.000 1.090 84 T HN 0.444 nan 8.240 nan 0.000 0.503 85 K N 1.049 121.471 120.400 0.038 0.000 2.601 85 K HA 0.750 5.070 4.320 0.000 0.000 0.249 85 K C -1.491 175.137 176.600 0.046 0.000 0.966 85 K CA -0.763 55.546 56.287 0.037 0.000 0.827 85 K CB 1.020 33.539 32.500 0.031 0.000 1.178 85 K HN 0.285 nan 8.250 nan 0.000 0.437 86 L N 2.222 123.474 121.223 0.048 0.000 2.349 86 L HA 0.600 4.940 4.340 0.000 0.000 0.278 86 L C 0.341 177.243 176.870 0.053 0.000 0.996 86 L CA -0.811 54.066 54.840 0.060 0.000 0.825 86 L CB 2.128 44.227 42.059 0.067 0.000 1.243 86 L HN 0.755 nan 8.230 nan 0.000 0.412 87 R N 4.850 125.385 120.500 0.058 0.000 2.404 87 R HA 0.556 4.896 4.340 0.000 0.000 0.291 87 R C -2.538 173.791 176.300 0.047 0.000 1.025 87 R CA -1.471 54.658 56.100 0.048 0.000 0.991 87 R CB 1.634 31.963 30.300 0.049 0.000 1.053 87 R HN 0.299 nan 8.270 nan 0.000 0.479 88 P HA 0.272 nan 4.420 nan 0.000 0.284 88 P C -1.026 176.276 177.300 0.004 0.000 1.292 88 P CA -0.528 62.582 63.100 0.017 0.000 0.800 88 P CB 1.346 33.056 31.700 0.016 0.000 1.188 89 M N -0.678 118.908 119.600 -0.023 0.000 2.520 89 M HA 0.350 4.830 4.480 0.000 0.000 0.283 89 M C -1.290 174.994 176.300 -0.027 0.000 1.237 89 M CA -0.490 54.788 55.300 -0.037 0.000 0.885 89 M CB 2.286 34.820 32.600 -0.110 0.000 1.727 89 M HN 0.121 nan 8.290 nan 0.000 0.468 90 S N 3.365 119.062 115.700 -0.005 0.000 2.480 90 S HA 0.746 5.216 4.470 0.000 0.000 0.286 90 S C -0.881 173.733 174.600 0.024 0.000 1.180 90 S CA -0.561 57.650 58.200 0.018 0.000 1.075 90 S CB 0.814 64.029 63.200 0.025 0.000 0.996 90 S HN 0.635 nan 8.310 nan 0.000 0.487 91 M N 3.094 122.725 119.600 0.052 0.000 2.501 91 M HA 0.449 4.929 4.480 0.000 0.000 0.293 91 M C -1.551 174.828 176.300 0.131 0.000 1.192 91 M CA -0.846 54.493 55.300 0.066 0.000 0.886 91 M CB 2.048 34.655 32.600 0.011 0.000 1.710 91 M HN 0.392 nan 8.290 nan 0.000 0.457 92 L N 4.334 125.590 121.223 0.054 0.000 2.272 92 L HA 0.640 4.980 4.340 0.000 0.000 0.289 92 L C -1.232 175.612 176.870 -0.043 0.000 1.032 92 L CA -0.042 54.780 54.840 -0.030 0.000 0.810 92 L CB 0.479 42.490 42.059 -0.080 0.000 1.205 92 L HN 0.629 nan 8.230 nan 0.000 0.422 93 Y N 2.480 122.660 120.300 -0.201 0.000 2.840 93 Y HA 0.593 5.143 4.550 0.000 0.000 0.324 93 Y C -1.901 173.867 175.900 -0.220 0.000 1.378 93 Y CA -1.673 56.293 58.100 -0.223 0.000 1.077 93 Y CB 0.832 39.292 38.460 -0.001 0.000 1.361 93 Y HN 0.385 nan 8.280 nan 0.000 0.459 94 Y N 1.943 122.452 120.300 0.349 0.000 2.330 94 Y HA 0.361 4.911 4.550 0.000 0.000 0.336 94 Y C -0.091 176.004 175.900 0.325 0.000 1.036 94 Y CA -0.730 57.485 58.100 0.193 0.000 1.125 94 Y CB 1.122 39.702 38.460 0.201 0.000 1.194 94 Y HN 0.712 nan 8.280 nan 0.000 0.469 95 D N -0.237 120.322 120.400 0.265 0.000 2.451 95 D HA 0.007 4.647 4.640 0.000 0.000 0.259 95 D C 0.820 177.183 176.300 0.105 0.000 1.201 95 D CA -0.387 53.749 54.000 0.227 0.000 1.028 95 D CB 0.499 41.370 40.800 0.117 0.000 1.095 95 D HN 0.489 nan 8.370 nan 0.000 0.539 96 D N -0.641 119.773 120.400 0.023 0.000 2.172 96 D HA -0.139 4.501 4.640 0.000 0.000 0.196 96 D C 1.872 178.165 176.300 -0.010 0.000 0.999 96 D CA 1.853 55.836 54.000 -0.028 0.000 0.856 96 D CB -0.571 40.202 40.800 -0.044 0.000 0.934 96 D HN 0.562 nan 8.370 nan 0.000 0.453 97 G N -1.126 107.680 108.800 0.010 0.000 3.181 97 G HA2 -0.046 3.914 3.960 0.000 0.000 0.219 97 G HA3 -0.046 3.914 3.960 0.000 0.000 0.219 97 G C 0.301 175.212 174.900 0.017 0.000 1.182 97 G CA 0.142 45.245 45.100 0.005 0.000 0.791 97 G HN 0.195 nan 8.290 nan 0.000 0.537 98 Q N -0.355 119.473 119.800 0.047 0.000 2.452 98 Q HA -0.167 4.173 4.340 0.000 0.000 0.248 98 Q C 0.030 176.142 176.000 0.187 0.000 0.874 98 Q CA 0.763 56.601 55.803 0.059 0.000 1.208 98 Q CB -2.260 26.427 28.738 -0.085 0.000 1.569 98 Q HN 0.633 nan 8.270 nan 0.000 0.579 99 N N 0.564 119.348 118.700 0.140 0.000 2.424 99 N HA 0.342 5.082 4.740 0.000 0.000 0.257 99 N C 0.506 176.057 175.510 0.069 0.000 1.250 99 N CA -0.232 52.872 53.050 0.090 0.000 0.946 99 N CB 0.610 39.105 38.487 0.013 0.000 1.175 99 N HN 0.134 nan 8.380 nan 0.000 0.477 100 I N 2.180 122.735 120.570 -0.027 0.000 2.304 100 I HA 0.318 4.488 4.170 0.000 0.000 0.291 100 I C -0.017 175.942 176.117 -0.264 0.000 1.018 100 I CA -0.172 61.015 61.300 -0.190 0.000 1.260 100 I CB 0.436 38.350 38.000 -0.144 0.000 1.390 100 I HN 0.198 nan 8.210 nan 0.000 0.475 101 I N 6.603 126.887 120.570 -0.476 0.000 2.689 101 I HA 0.400 4.571 4.170 0.000 0.000 0.299 101 I C -0.227 175.640 176.117 -0.418 0.000 1.059 101 I CA -0.953 60.062 61.300 -0.476 0.000 1.055 101 I CB 2.201 39.823 38.000 -0.630 0.000 1.243 101 I HN 0.365 nan 8.210 nan 0.000 0.425 102 K N 6.307 126.596 120.400 -0.185 0.000 2.473 102 K HA 0.445 4.765 4.320 0.000 0.000 0.246 102 K C -1.317 175.293 176.600 0.018 0.000 1.011 102 K CA -0.319 55.933 56.287 -0.059 0.000 0.984 102 K CB 1.100 33.574 32.500 -0.043 0.000 1.250 102 K HN 0.669 nan 8.250 nan 0.000 0.454 103 K N 1.935 122.418 120.400 0.139 0.000 2.352 103 K HA 0.353 4.673 4.320 0.000 0.000 0.240 103 K C -1.163 175.511 176.600 0.122 0.000 1.017 103 K CA -0.696 55.683 56.287 0.155 0.000 0.851 103 K CB 1.236 33.890 32.500 0.257 0.000 1.261 103 K HN 0.257 nan 8.250 nan 0.000 0.451 104 D N 2.150 122.595 120.400 0.076 0.000 2.373 104 D HA 0.275 4.915 4.640 0.000 0.000 0.227 104 D C -0.595 175.722 176.300 0.029 0.000 1.091 104 D CA -0.296 53.729 54.000 0.042 0.000 0.840 104 D CB 0.724 41.542 40.800 0.030 0.000 1.060 104 D HN 0.290 nan 8.370 nan 0.000 0.502 105 I N 2.847 123.421 120.570 0.007 0.000 2.353 105 I HA 0.139 4.309 4.170 0.000 0.000 0.293 105 I C 0.676 176.792 176.117 -0.001 0.000 0.992 105 I CA -0.685 60.609 61.300 -0.009 0.000 1.268 105 I CB 1.055 39.031 38.000 -0.040 0.000 1.387 105 I HN 0.119 nan 8.210 nan 0.000 0.478 106 Q N 5.367 125.172 119.800 0.009 0.000 2.259 106 Q HA 0.247 4.587 4.340 0.000 0.000 0.249 106 Q C 0.020 176.040 176.000 0.034 0.000 0.914 106 Q CA -0.268 55.547 55.803 0.019 0.000 0.904 106 Q CB 0.792 29.542 28.738 0.019 0.000 1.213 106 Q HN 0.490 nan 8.270 nan 0.000 0.428 107 N N 1.409 120.134 118.700 0.042 0.000 2.756 107 N HA -0.194 4.546 4.740 0.000 0.000 0.248 107 N C 0.187 175.752 175.510 0.091 0.000 1.062 107 N CA 0.611 53.699 53.050 0.064 0.000 0.696 107 N CB -0.873 37.650 38.487 0.061 0.000 0.946 107 N HN 0.643 nan 8.380 nan 0.000 0.548 108 M N -0.484 119.165 119.600 0.081 0.000 2.466 108 M HA 0.184 4.664 4.480 0.000 0.000 0.265 108 M C 0.709 177.157 176.300 0.246 0.000 1.122 108 M CA 0.880 56.249 55.300 0.114 0.000 1.157 108 M CB 0.413 32.962 32.600 -0.086 0.000 1.352 108 M HN 0.128 nan 8.290 nan 0.000 0.464 109 I N 0.579 121.260 120.570 0.186 0.000 2.404 109 I HA 0.215 4.385 4.170 0.000 0.000 0.293 109 I C -0.591 175.619 176.117 0.155 0.000 0.992 109 I CA -0.855 60.580 61.300 0.226 0.000 1.149 109 I CB 2.155 40.273 38.000 0.195 0.000 1.315 109 I HN -0.285 nan 8.210 nan 0.000 0.446 110 V N 6.305 126.313 119.914 0.156 0.000 2.405 110 V HA 0.052 4.172 4.120 0.000 0.000 0.264 110 V C 1.018 177.162 176.094 0.083 0.000 1.048 110 V CA 0.276 62.643 62.300 0.112 0.000 0.966 110 V CB 0.898 32.790 31.823 0.115 0.000 1.015 110 V HN 0.849 nan 8.190 nan 0.000 0.477 111 E N 3.613 123.852 120.200 0.065 0.000 2.364 111 E HA 0.208 4.558 4.350 0.000 0.000 0.196 111 E C 0.769 177.388 176.600 0.032 0.000 0.990 111 E CA 0.844 57.271 56.400 0.046 0.000 0.886 111 E CB 0.574 30.299 29.700 0.043 0.000 0.866 111 E HN 0.854 nan 8.360 nan 0.000 0.493 112 E N -0.532 119.688 120.200 0.033 0.000 2.356 112 E HA 0.538 4.888 4.350 0.000 0.000 0.275 112 E C -1.463 175.152 176.600 0.025 0.000 0.904 112 E CA -0.709 55.705 56.400 0.024 0.000 0.757 112 E CB 1.515 31.230 29.700 0.024 0.000 1.232 112 E HN 0.192 nan 8.360 nan 0.000 0.442 113 c N 0.244 118.854 118.600 0.017 0.000 2.562 113 c HA 1.106 5.676 4.570 0.000 0.000 0.332 113 c C 0.775 174.876 174.090 0.019 0.000 1.201 113 c CA 0.049 56.389 56.329 0.018 0.000 1.803 113 c CB 1.589 44.101 42.510 0.004 0.000 2.328 113 c HN 1.297 nan 8.230 nan 0.000 0.500 114 G N 0.285 109.099 108.800 0.024 0.000 2.702 114 G HA2 0.532 4.492 3.960 0.000 0.000 0.296 114 G HA3 0.532 4.492 3.960 0.000 0.000 0.296 114 G C -1.233 173.685 174.900 0.029 0.000 1.463 114 G CA -0.323 44.793 45.100 0.026 0.000 0.890 114 G HN 0.868 nan 8.290 nan 0.000 0.534 115 c N 1.101 119.717 118.600 0.026 0.000 2.604 115 c HA 0.894 5.464 4.570 0.000 0.000 0.396 115 c C 1.024 175.135 174.090 0.034 0.000 1.282 115 c CA 0.479 56.823 56.329 0.026 0.000 2.292 115 c CB 0.074 42.595 42.510 0.017 0.000 2.633 115 c HN 1.311 nan 8.230 nan 0.000 0.620 116 S N 0.000 115.722 115.700 0.037 0.000 2.498 116 S HA 0.000 4.470 4.470 0.000 0.000 0.327 116 S CA 0.000 58.233 58.200 0.054 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