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 2arv_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 3.963 3.960 0.004 0.000 0.244 1 G C 0.000 174.898 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 L N 0.367 121.585 121.223 -0.009 0.000 2.380 2 L HA 0.617 4.960 4.340 0.004 0.000 0.273 2 L C 0.195 177.050 176.870 -0.025 0.000 1.138 2 L CA -0.049 54.782 54.840 -0.014 0.000 0.832 2 L CB 0.819 42.869 42.059 -0.015 0.000 1.124 2 L HN 0.592 nan 8.230 nan 0.000 0.454 3 E N 2.605 122.789 120.200 -0.026 0.000 2.202 3 E HA 0.375 4.728 4.350 0.004 0.000 0.272 3 E C -0.587 175.989 176.600 -0.040 0.000 0.951 3 E CA -0.579 55.800 56.400 -0.036 0.000 0.813 3 E CB 1.056 30.739 29.700 -0.027 0.000 1.151 3 E HN 0.633 nan 8.360 nan 0.000 0.398 4 c N 2.081 120.647 118.600 -0.057 0.000 2.727 4 c HA 0.382 4.955 4.570 0.004 0.000 0.401 4 c C 0.389 174.459 174.090 -0.033 0.000 1.294 4 c CA 0.044 56.342 56.329 -0.051 0.000 2.134 4 c CB -0.337 42.130 42.510 -0.072 0.000 2.724 4 c HN 0.747 nan 8.230 nan 0.000 0.677 5 D N -1.755 118.629 120.400 -0.025 0.000 2.769 5 D HA 0.403 5.045 4.640 0.004 0.000 0.309 5 D C -0.273 176.019 176.300 -0.013 0.000 1.315 5 D CA 0.066 54.056 54.000 -0.017 0.000 0.780 5 D CB 0.739 41.530 40.800 -0.014 0.000 1.312 5 D HN 0.819 nan 8.370 nan 0.000 0.437 6 G N 0.860 109.655 108.800 -0.009 0.000 2.265 6 G HA2 0.287 4.250 3.960 0.004 0.000 0.240 6 G HA3 0.287 4.250 3.960 0.004 0.000 0.240 6 G C 0.230 175.127 174.900 -0.006 0.000 1.270 6 G CA 0.749 45.845 45.100 -0.006 0.000 0.901 6 G HN 0.634 nan 8.290 nan 0.000 0.507 7 K N -0.757 119.640 120.400 -0.004 0.000 3.500 7 K HA -0.178 4.145 4.320 0.004 0.000 0.313 7 K C 0.185 176.784 176.600 -0.002 0.000 1.338 7 K CA 0.753 57.039 56.287 -0.002 0.000 0.963 7 K CB -1.587 30.913 32.500 -0.001 0.000 1.267 7 K HN 0.359 nan 8.250 nan 0.000 0.448 8 V N 2.351 122.261 119.914 -0.007 0.000 2.353 8 V HA 0.110 4.232 4.120 0.004 0.000 0.264 8 V C 0.889 176.976 176.094 -0.011 0.000 1.049 8 V CA -0.337 61.958 62.300 -0.008 0.000 0.896 8 V CB 1.264 33.078 31.823 -0.015 0.000 1.025 8 V HN 0.210 nan 8.190 nan 0.000 0.475 9 N N 3.452 122.149 118.700 -0.004 0.000 2.282 9 N HA 0.183 4.925 4.740 0.004 0.000 0.185 9 N C 0.518 176.021 175.510 -0.011 0.000 1.099 9 N CA 0.094 53.140 53.050 -0.006 0.000 0.878 9 N CB 0.659 39.147 38.487 0.001 0.000 0.993 9 N HN 0.777 nan 8.380 nan 0.000 0.481 10 I N -1.505 119.059 120.570 -0.011 0.000 3.021 10 I HA 0.253 4.425 4.170 0.004 0.000 0.303 10 I C 0.919 177.015 176.117 -0.034 0.000 1.044 10 I CA -1.048 60.238 61.300 -0.023 0.000 1.266 10 I CB 0.609 38.597 38.000 -0.021 0.000 1.447 10 I HN -0.196 nan 8.210 nan 0.000 0.593 11 c N 4.897 123.473 118.600 -0.040 0.000 2.106 11 c HA 0.228 4.801 4.570 0.004 0.000 0.402 11 c C 0.586 174.647 174.090 -0.048 0.000 1.548 11 c CA -0.071 56.232 56.329 -0.044 0.000 1.432 11 c CB -2.505 39.982 42.510 -0.038 0.000 2.584 11 c HN 0.965 nan 8.230 nan 0.000 0.604 12 c N 5.074 123.632 118.600 -0.070 0.000 3.321 12 c HA 0.657 5.230 4.570 0.004 0.000 0.329 12 c C -0.813 173.203 174.090 -0.123 0.000 1.394 12 c CA -1.209 55.074 56.329 -0.076 0.000 1.291 12 c CB 1.228 43.697 42.510 -0.067 0.000 1.606 12 c HN 0.973 nan 8.230 nan 0.000 0.463 13 K N 1.215 121.551 120.400 -0.106 0.000 2.183 13 K HA 0.629 4.952 4.320 0.004 0.000 0.274 13 K C -0.597 175.909 176.600 -0.156 0.000 1.009 13 K CA -0.129 56.084 56.287 -0.125 0.000 0.888 13 K CB 0.655 33.121 32.500 -0.057 0.000 1.078 13 K HN 0.787 nan 8.250 nan 0.000 0.459 14 K N 2.283 122.533 120.400 -0.251 0.000 2.395 14 K HA 0.246 4.568 4.320 0.004 0.000 0.245 14 K C -0.698 175.891 176.600 -0.018 0.000 1.017 14 K CA -0.960 55.212 56.287 -0.191 0.000 0.852 14 K CB 1.877 34.152 32.500 -0.375 0.000 1.311 14 K HN 0.538 nan 8.250 nan 0.000 0.452 15 Q N 0.600 120.455 119.800 0.093 0.000 2.306 15 Q HA 0.335 4.677 4.340 0.004 0.000 0.241 15 Q C -1.190 175.067 176.000 0.428 0.000 0.948 15 Q CA -0.110 55.813 55.803 0.200 0.000 0.886 15 Q CB 0.646 29.472 28.738 0.147 0.000 1.227 15 Q HN 0.352 nan 8.270 nan 0.000 0.457 16 F N 2.582 122.645 119.950 0.189 0.000 3.152 16 F HA 0.277 4.806 4.527 0.004 0.000 0.367 16 F C -2.087 173.715 175.800 0.005 0.000 1.272 16 F CA -1.480 56.591 58.000 0.118 0.000 1.172 16 F CB 0.566 39.621 39.000 0.091 0.000 1.552 16 F HN 0.467 nan 8.300 nan 0.000 0.616 17 F N 6.912 126.631 119.950 -0.384 0.000 2.444 17 F HA 0.573 5.103 4.527 0.004 0.000 0.360 17 F C -0.797 174.417 175.800 -0.977 0.000 1.106 17 F CA -0.455 57.199 58.000 -0.577 0.000 1.170 17 F CB 0.739 39.574 39.000 -0.274 0.000 1.113 17 F HN 0.174 nan 8.300 nan 0.000 0.521 18 V N 6.150 124.995 119.914 -1.782 0.000 2.385 18 V HA 0.193 4.315 4.120 0.004 0.000 0.269 18 V C 0.049 175.192 176.094 -1.584 0.000 1.043 18 V CA -0.461 60.899 62.300 -1.567 0.000 0.906 18 V CB 1.037 32.003 31.823 -1.428 0.000 0.995 18 V HN 0.798 nan 8.190 nan 0.000 0.467 19 S N 4.754 119.861 115.700 -0.989 0.000 2.410 19 S HA 0.391 4.863 4.470 0.004 0.000 0.304 19 S C 0.797 175.168 174.600 -0.382 0.000 1.095 19 S CA -0.541 57.310 58.200 -0.582 0.000 1.089 19 S CB 0.168 63.265 63.200 -0.172 0.000 0.968 19 S HN 0.453 nan 8.310 nan 0.000 0.480 20 F N 3.935 123.793 119.950 -0.152 0.000 2.216 20 F HA 0.057 4.587 4.527 0.004 0.000 0.300 20 F C 2.311 178.100 175.800 -0.020 0.000 1.085 20 F CA 0.912 58.871 58.000 -0.067 0.000 1.326 20 F CB -0.345 38.705 39.000 0.084 0.000 1.027 20 F HN 0.573 nan 8.300 nan 0.000 0.497 21 K N 0.455 120.954 120.400 0.165 0.000 2.057 21 K HA -0.240 4.082 4.320 0.004 0.000 0.207 21 K C 1.772 178.403 176.600 0.052 0.000 1.049 21 K CA 1.934 58.291 56.287 0.116 0.000 0.931 21 K CB -0.396 32.161 32.500 0.095 0.000 0.714 21 K HN 0.193 nan 8.250 nan 0.000 0.440 22 D N 0.481 120.878 120.400 -0.006 0.000 2.178 22 D HA -0.143 4.500 4.640 0.004 0.000 0.201 22 D C 1.679 177.940 176.300 -0.065 0.000 0.980 22 D CA 1.307 55.287 54.000 -0.034 0.000 0.842 22 D CB 0.073 40.839 40.800 -0.057 0.000 0.948 22 D HN 0.477 nan 8.370 nan 0.000 0.472 23 I N -4.817 115.672 120.570 -0.135 0.000 4.018 23 I HA 0.416 4.588 4.170 0.004 0.000 0.337 23 I C 1.120 177.147 176.117 -0.151 0.000 1.327 23 I CA 0.311 61.466 61.300 -0.242 0.000 1.100 23 I CB 0.186 37.847 38.000 -0.564 0.000 1.025 23 I HN 0.067 nan 8.210 nan 0.000 0.396 24 G N 1.223 110.046 108.800 0.038 0.000 2.198 24 G HA2 -0.239 3.723 3.960 0.004 0.000 0.257 24 G HA3 -0.239 3.723 3.960 0.004 0.000 0.257 24 G C -0.157 175.060 174.900 0.528 0.000 1.042 24 G CA 0.326 45.565 45.100 0.232 0.000 0.791 24 G HN 0.581 nan 8.290 nan 0.000 0.502 25 W N 0.506 121.940 121.300 0.224 0.000 3.005 25 W HA 0.237 4.899 4.660 0.004 0.000 0.374 25 W C 1.576 178.223 176.519 0.213 0.000 1.076 25 W CA -0.214 57.274 57.345 0.238 0.000 1.794 25 W CB -0.699 28.798 29.460 0.062 0.000 1.113 25 W HN 0.507 nan 8.180 nan 0.000 0.584 26 N N 0.514 119.454 118.700 0.400 0.000 2.443 26 N HA -0.168 4.575 4.740 0.004 0.000 0.184 26 N C 0.723 176.358 175.510 0.208 0.000 1.037 26 N CA 1.218 54.438 53.050 0.283 0.000 0.896 26 N CB -0.543 38.082 38.487 0.230 0.000 0.959 26 N HN 0.105 nan 8.380 nan 0.000 0.442 27 D N -0.220 120.292 120.400 0.187 0.000 2.178 27 D HA -0.094 4.549 4.640 0.004 0.000 0.202 27 D C 1.315 177.552 176.300 -0.104 0.000 0.974 27 D CA 0.745 54.712 54.000 -0.056 0.000 0.841 27 D CB -0.090 40.539 40.800 -0.286 0.000 0.953 27 D HN 0.453 nan 8.370 nan 0.000 0.478 28 W N 0.470 121.834 121.300 0.106 0.000 2.683 28 W HA 0.259 4.922 4.660 0.005 0.000 0.267 28 W C 0.605 177.252 176.519 0.214 0.000 1.243 28 W CA -0.260 57.182 57.345 0.163 0.000 1.380 28 W CB 0.584 30.061 29.460 0.029 0.000 1.063 28 W HN -0.180 nan 8.180 nan 0.000 0.599 29 I N 1.312 122.069 120.570 0.312 0.000 2.312 29 I HA 0.055 4.228 4.170 0.004 0.000 0.291 29 I C 1.085 177.298 176.117 0.160 0.000 1.031 29 I CA -0.205 61.176 61.300 0.135 0.000 1.293 29 I CB 1.211 39.079 38.000 -0.219 0.000 1.403 29 I HN -0.243 nan 8.210 nan 0.000 0.484 30 I N 5.384 126.034 120.570 0.134 0.000 2.400 30 I HA 0.087 4.259 4.170 0.004 0.000 0.248 30 I C 1.019 177.199 176.117 0.105 0.000 1.109 30 I CA 0.678 62.038 61.300 0.099 0.000 1.425 30 I CB 0.086 38.083 38.000 -0.005 0.000 1.094 30 I HN 0.645 nan 8.210 nan 0.000 0.425 31 A N 0.466 123.348 122.820 0.103 0.000 2.547 31 A HA 0.636 4.958 4.320 0.004 0.000 0.297 31 A C -2.708 174.957 177.584 0.135 0.000 1.056 31 A CA -1.076 51.032 52.037 0.119 0.000 0.688 31 A CB 0.924 19.969 19.000 0.075 0.000 1.282 31 A HN -0.172 nan 8.150 nan 0.000 0.400 32 P HA 0.316 nan 4.420 nan 0.000 0.279 32 P C 0.520 178.002 177.300 0.303 0.000 1.276 32 P CA -0.217 62.997 63.100 0.190 0.000 0.801 32 P CB 1.163 32.954 31.700 0.151 0.000 1.127 33 S N -1.141 114.695 115.700 0.226 0.000 2.428 33 S HA 0.197 4.670 4.470 0.004 0.000 0.230 33 S C 1.120 175.792 174.600 0.121 0.000 1.014 33 S CA 1.065 59.408 58.200 0.238 0.000 0.957 33 S CB -0.468 62.827 63.200 0.158 0.000 0.784 33 S HN 0.897 nan 8.310 nan 0.000 0.499 34 G N -0.003 108.772 108.800 -0.042 0.000 2.489 34 G HA2 0.545 4.508 3.960 0.004 0.000 0.291 34 G HA3 0.545 4.508 3.960 0.004 0.000 0.291 34 G C -1.822 172.875 174.900 -0.339 0.000 1.487 34 G CA -0.811 43.981 45.100 -0.513 0.000 0.795 34 G HN 0.267 nan 8.290 nan 0.000 0.513 35 Y N -1.199 118.546 120.300 -0.926 0.000 2.677 35 Y HA 0.645 5.197 4.550 0.004 0.000 0.334 35 Y C -1.132 174.453 175.900 -0.524 0.000 1.196 35 Y CA -1.684 56.115 58.100 -0.501 0.000 1.059 35 Y CB 0.808 39.109 38.460 -0.265 0.000 1.315 35 Y HN 0.582 nan 8.280 nan 0.000 0.455 36 H N 2.145 121.158 119.070 -0.094 0.000 3.067 36 H HA 0.525 5.083 4.556 0.004 0.000 0.265 36 H C 0.379 175.553 175.328 -0.256 0.000 1.234 36 H CA 0.616 56.583 56.048 -0.134 0.000 1.452 36 H CB 1.330 31.128 29.762 0.061 0.000 1.527 36 H HN 0.905 nan 8.280 nan 0.000 0.486 37 A N 3.765 126.280 122.820 -0.509 0.000 1.984 37 A HA -0.021 4.301 4.320 0.004 0.000 0.214 37 A C 0.699 178.331 177.584 0.081 0.000 1.173 37 A CA 0.044 51.911 52.037 -0.283 0.000 0.673 37 A CB 0.131 18.828 19.000 -0.505 0.000 0.830 37 A HN 0.825 nan 8.150 nan 0.000 0.453 38 N N -2.627 116.163 118.700 0.151 0.000 5.901 38 N HA -0.169 4.574 4.740 0.004 0.000 0.387 38 N C -0.494 175.261 175.510 0.409 0.000 1.106 38 N CA 1.596 54.802 53.050 0.261 0.000 2.316 38 N CB -0.945 37.630 38.487 0.147 0.000 0.641 38 N HN 1.024 nan 8.380 nan 0.000 0.638 39 Y N -3.522 116.845 120.300 0.111 0.000 2.788 39 Y HA 0.726 5.279 4.550 0.004 0.000 0.335 39 Y C -1.392 174.521 175.900 0.022 0.000 1.287 39 Y CA -1.182 56.952 58.100 0.057 0.000 1.068 39 Y CB 0.803 39.256 38.460 -0.011 0.000 1.340 39 Y HN 0.692 nan 8.280 nan 0.000 0.449 40 c N 1.842 120.395 118.600 -0.077 0.000 2.408 40 c HA 0.823 5.395 4.570 0.004 0.000 0.321 40 c C -0.818 173.190 174.090 -0.136 0.000 1.245 40 c CA -0.183 56.062 56.329 -0.141 0.000 1.523 40 c CB 0.401 42.906 42.510 -0.009 0.000 2.178 40 c HN 0.849 nan 8.230 nan 0.000 0.488 41 E N 1.964 122.049 120.200 -0.193 0.000 2.375 41 E HA 0.706 5.058 4.350 0.004 0.000 0.280 41 E C -0.529 176.030 176.600 -0.070 0.000 0.972 41 E CA -0.249 56.101 56.400 -0.083 0.000 0.782 41 E CB 1.599 31.283 29.700 -0.026 0.000 1.229 41 E HN 1.382 nan 8.360 nan 0.000 0.439 42 G N 1.272 110.054 108.800 -0.030 0.000 2.347 42 G HA2 0.098 4.061 3.960 0.004 0.000 0.477 42 G HA3 0.098 4.061 3.960 0.004 0.000 0.477 42 G C -1.323 173.563 174.900 -0.023 0.000 1.349 42 G CA -0.897 44.187 45.100 -0.027 0.000 1.000 42 G HN 0.491 nan 8.290 nan 0.000 0.605 43 E N -1.127 119.060 120.200 -0.022 0.000 2.384 43 E HA 0.343 4.695 4.350 0.004 0.000 0.266 43 E C -0.043 176.530 176.600 -0.045 0.000 1.012 43 E CA 0.066 56.451 56.400 -0.026 0.000 0.901 43 E CB 1.220 30.909 29.700 -0.018 0.000 0.967 43 E HN 0.568 nan 8.360 nan 0.000 0.435 44 c N 6.052 124.622 118.600 -0.049 0.000 2.717 44 c HA 0.267 4.839 4.570 0.004 0.000 0.306 44 c C -1.824 172.206 174.090 -0.100 0.000 1.225 44 c CA -1.368 54.917 56.329 -0.074 0.000 1.658 44 c CB -0.544 41.940 42.510 -0.044 0.000 1.714 44 c HN 0.532 nan 8.230 nan 0.000 0.463 45 P HA 0.107 nan 4.420 nan 0.000 0.272 45 P C 0.859 178.029 177.300 -0.216 0.000 1.240 45 P CA 0.329 63.333 63.100 -0.160 0.000 0.791 45 P CB 0.733 32.347 31.700 -0.143 0.000 0.978 46 S N -0.102 115.552 115.700 -0.077 0.000 2.423 46 S HA -0.203 4.270 4.470 0.004 0.000 0.231 46 S C 1.695 176.270 174.600 -0.042 0.000 1.014 46 S CA 0.980 59.159 58.200 -0.035 0.000 0.965 46 S CB -1.445 61.769 63.200 0.023 0.000 0.785 46 S HN 0.693 nan 8.310 nan 0.000 0.495 47 H N 1.826 120.892 119.070 -0.007 0.000 2.563 47 H HA 0.178 4.736 4.556 0.004 0.000 0.272 47 H C 1.539 176.863 175.328 -0.007 0.000 1.005 47 H CA 1.062 57.105 56.048 -0.010 0.000 1.171 47 H CB -0.513 29.242 29.762 -0.011 0.000 1.351 47 H HN 0.758 nan 8.280 nan 0.000 0.602 48 I N -2.444 117.949 120.570 -0.294 0.000 3.947 48 I HA 0.577 4.749 4.170 0.004 0.000 0.327 48 I C 0.439 176.503 176.117 -0.088 0.000 1.519 48 I CA -0.893 60.320 61.300 -0.145 0.000 1.122 48 I CB 0.403 38.300 38.000 -0.170 0.000 1.146 48 I HN 0.052 nan 8.210 nan 0.000 0.442 49 A N 1.545 124.321 122.820 -0.073 0.000 2.511 49 A HA 0.475 4.798 4.320 0.004 0.000 0.242 49 A C 1.565 179.145 177.584 -0.007 0.000 1.069 49 A CA 0.829 52.846 52.037 -0.033 0.000 0.763 49 A CB -0.417 18.573 19.000 -0.015 0.000 1.001 49 A HN 1.253 nan 8.150 nan 0.000 0.498 50 G N 1.804 110.611 108.800 0.011 0.000 2.179 50 G HA2 -0.218 3.744 3.960 0.004 0.000 0.260 50 G HA3 -0.218 3.744 3.960 0.004 0.000 0.260 50 G C 0.553 175.469 174.900 0.027 0.000 0.977 50 G CA 1.175 46.294 45.100 0.031 0.000 0.641 50 G HN 1.970 nan 8.290 nan 0.000 0.533 51 T N -1.974 112.586 114.554 0.011 0.000 2.874 51 T HA 0.652 5.004 4.350 0.004 0.000 0.281 51 T C 0.227 174.937 174.700 0.017 0.000 0.994 51 T CA 0.341 62.449 62.100 0.012 0.000 1.015 51 T CB 2.130 71.000 68.868 0.002 0.000 1.028 51 T HN 0.916 nan 8.240 nan 0.000 0.523 52 S N 0.785 116.497 115.700 0.021 0.000 2.539 52 S HA 0.576 5.048 4.470 0.004 0.000 0.235 52 S C 0.843 175.453 174.600 0.017 0.000 1.326 52 S CA 0.257 58.469 58.200 0.020 0.000 1.183 52 S CB -0.718 62.499 63.200 0.029 0.000 1.073 52 S HN 1.601 nan 8.310 nan 0.000 0.480 53 G N 3.693 112.500 108.800 0.010 0.000 2.596 53 G HA2 -0.331 3.631 3.960 0.004 0.000 0.304 53 G HA3 -0.331 3.631 3.960 0.004 0.000 0.304 53 G C 0.860 175.767 174.900 0.012 0.000 1.189 53 G CA 0.647 45.753 45.100 0.009 0.000 0.986 53 G HN 1.727 nan 8.290 nan 0.000 0.548 54 S N -0.098 115.610 115.700 0.014 0.000 2.614 54 S HA 0.617 5.090 4.470 0.004 0.000 0.230 54 S C 0.540 175.151 174.600 0.018 0.000 0.952 54 S CA 0.892 59.102 58.200 0.015 0.000 0.949 54 S CB 0.251 63.460 63.200 0.014 0.000 0.786 54 S HN 1.166 nan 8.310 nan 0.000 0.478 55 S N 1.240 116.952 115.700 0.021 0.000 2.568 55 S HA 0.767 5.240 4.470 0.004 0.000 0.302 55 S C -1.158 173.458 174.600 0.027 0.000 1.082 55 S CA -0.786 57.429 58.200 0.026 0.000 1.009 55 S CB 1.724 64.943 63.200 0.031 0.000 1.069 55 S HN 0.385 nan 8.310 nan 0.000 0.500 56 L N 2.652 123.892 121.223 0.029 0.000 2.404 56 L HA 0.531 4.873 4.340 0.004 0.000 0.272 56 L C 0.161 177.058 176.870 0.044 0.000 0.980 56 L CA -0.182 54.674 54.840 0.027 0.000 0.836 56 L CB 1.541 43.603 42.059 0.005 0.000 1.238 56 L HN 0.832 nan 8.230 nan 0.000 0.408 57 S N 3.241 118.982 115.700 0.068 0.000 2.589 57 S HA 0.091 4.563 4.470 0.004 0.000 0.265 57 S C 1.146 175.820 174.600 0.124 0.000 1.342 57 S CA 0.001 58.270 58.200 0.115 0.000 1.005 57 S CB 0.215 63.500 63.200 0.141 0.000 0.909 57 S HN 0.624 nan 8.310 nan 0.000 0.555 58 F N 1.144 121.125 119.950 0.052 0.000 2.095 58 F HA -0.170 4.359 4.527 0.004 0.000 0.298 58 F C 2.722 178.550 175.800 0.048 0.000 1.104 58 F CA 2.386 60.410 58.000 0.040 0.000 1.232 58 F CB -0.448 38.575 39.000 0.038 0.000 0.987 58 F HN 0.913 nan 8.300 nan 0.000 0.475 59 H N -0.441 118.781 119.070 0.254 0.000 2.319 59 H HA -0.159 4.398 4.556 0.003 0.000 0.297 59 H C 2.222 177.571 175.328 0.035 0.000 1.097 59 H CA 1.982 58.117 56.048 0.144 0.000 1.285 59 H CB -0.257 29.584 29.762 0.131 0.000 1.368 59 H HN 0.267 nan 8.280 nan 0.000 0.495 60 S N -0.496 115.259 115.700 0.091 0.000 2.423 60 S HA -0.101 4.372 4.470 0.004 0.000 0.231 60 S C 2.152 176.699 174.600 -0.089 0.000 1.014 60 S CA 1.330 59.545 58.200 0.025 0.000 0.965 60 S CB -0.182 63.056 63.200 0.063 0.000 0.785 60 S HN 0.508 nan 8.310 nan 0.000 0.495 61 T N 1.992 116.453 114.554 -0.155 0.000 2.737 61 T HA -0.089 4.264 4.350 0.004 0.000 0.265 61 T C 2.122 176.655 174.700 -0.277 0.000 1.038 61 T CA 1.382 63.343 62.100 -0.233 0.000 1.144 61 T CB -0.613 68.048 68.868 -0.346 0.000 0.866 61 T HN 0.374 nan 8.240 nan 0.000 0.434 62 V N 2.117 121.811 119.914 -0.365 0.000 2.287 62 V HA -0.151 3.972 4.120 0.004 0.000 0.248 62 V C 2.183 178.198 176.094 -0.130 0.000 1.053 62 V CA 1.566 63.705 62.300 -0.269 0.000 1.027 62 V CB -0.816 30.875 31.823 -0.220 0.000 0.646 62 V HN 0.342 nan 8.190 nan 0.000 0.447 63 I N 1.410 121.855 120.570 -0.208 0.000 2.208 63 I HA -0.191 3.981 4.170 0.004 0.000 0.245 63 I C 2.508 178.590 176.117 -0.058 0.000 1.097 63 I CA 2.347 63.561 61.300 -0.145 0.000 1.363 63 I CB -2.132 35.820 38.000 -0.080 0.000 1.051 63 I HN 0.486 nan 8.210 nan 0.000 0.413 64 N N 0.187 118.847 118.700 -0.067 0.000 2.223 64 N HA -0.237 4.505 4.740 0.004 0.000 0.185 64 N C 1.948 177.389 175.510 -0.115 0.000 1.016 64 N CA 1.207 54.219 53.050 -0.064 0.000 0.863 64 N CB -0.263 38.185 38.487 -0.065 0.000 0.983 64 N HN 0.438 nan 8.380 nan 0.000 0.429 65 H N -0.920 117.997 119.070 -0.255 0.000 2.265 65 H HA -0.212 4.347 4.556 0.005 0.000 0.293 65 H C 1.424 176.466 175.328 -0.476 0.000 1.089 65 H CA 2.458 58.268 56.048 -0.396 0.000 1.244 65 H CB -0.458 28.975 29.762 -0.548 0.000 1.355 65 H HN 0.370 nan 8.280 nan 0.000 0.485 66 Y N -0.100 120.055 120.300 -0.241 0.000 2.200 66 Y HA -0.124 4.429 4.550 0.004 0.000 0.290 66 Y C 3.083 178.839 175.900 -0.239 0.000 1.137 66 Y CA 1.458 59.371 58.100 -0.312 0.000 1.163 66 Y CB -0.244 37.948 38.460 -0.448 0.000 0.988 66 Y HN 0.167 nan 8.280 nan 0.000 0.518 67 R N 0.297 120.798 120.500 0.003 0.000 2.066 67 R HA -0.181 4.162 4.340 0.004 0.000 0.232 67 R C 2.345 178.604 176.300 -0.068 0.000 1.131 67 R CA 1.455 57.576 56.100 0.035 0.000 0.955 67 R CB -0.385 29.951 30.300 0.061 0.000 0.851 67 R HN 0.337 nan 8.270 nan 0.000 0.432 68 M N 1.212 120.728 119.600 -0.140 0.000 2.149 68 M HA -0.177 4.306 4.480 0.004 0.000 0.261 68 M C 1.643 177.826 176.300 -0.196 0.000 1.064 68 M CA 1.702 56.910 55.300 -0.153 0.000 1.102 68 M CB -0.008 32.482 32.600 -0.184 0.000 1.369 68 M HN 0.114 nan 8.290 nan 0.000 0.408 69 R N -0.770 119.532 120.500 -0.329 0.000 2.507 69 R HA 0.204 4.547 4.340 0.004 0.000 0.298 69 R C 0.759 176.893 176.300 -0.277 0.000 0.999 69 R CA 0.854 56.743 56.100 -0.351 0.000 1.082 69 R CB -0.182 29.851 30.300 -0.446 0.000 1.246 69 R HN 0.445 nan 8.270 nan 0.000 0.553 70 G N 1.553 110.270 108.800 -0.139 0.000 2.159 70 G HA2 -0.260 3.702 3.960 0.004 0.000 0.256 70 G HA3 -0.260 3.702 3.960 0.004 0.000 0.256 70 G C -0.286 174.735 174.900 0.202 0.000 0.977 70 G CA 0.344 45.468 45.100 0.039 0.000 0.652 70 G HN 0.555 nan 8.290 nan 0.000 0.531 71 H N 0.538 119.698 119.070 0.150 0.000 2.871 71 H HA 0.500 5.058 4.556 0.004 0.000 0.355 71 H C 0.725 176.199 175.328 0.243 0.000 1.092 71 H CA 0.595 56.779 56.048 0.227 0.000 1.420 71 H CB 0.958 30.942 29.762 0.370 0.000 1.400 71 H HN 0.178 nan 8.280 nan 0.000 0.604 72 S N 1.989 117.852 115.700 0.272 0.000 2.541 72 S HA 0.261 4.733 4.470 0.004 0.000 0.283 72 S C -1.545 173.030 174.600 -0.041 0.000 1.196 72 S CA -1.252 57.002 58.200 0.091 0.000 1.062 72 S CB 0.697 63.914 63.200 0.028 0.000 1.009 72 S HN 0.570 nan 8.310 nan 0.000 0.502 73 P HA 0.254 nan 4.420 nan 0.000 0.268 73 P C 0.439 177.573 177.300 -0.277 0.000 1.329 73 P CA 0.027 62.942 63.100 -0.308 0.000 0.899 73 P CB -0.055 31.430 31.700 -0.359 0.000 1.378 74 F N 1.083 121.063 119.950 0.049 0.000 2.293 74 F HA 0.016 4.544 4.527 0.002 0.000 0.300 74 F C 2.480 178.309 175.800 0.049 0.000 1.086 74 F CA 0.975 59.007 58.000 0.053 0.000 1.375 74 F CB -1.309 37.743 39.000 0.087 0.000 1.045 74 F HN -0.036 nan 8.300 nan 0.000 0.516 75 A N 0.175 123.124 122.820 0.214 0.000 2.067 75 A HA -0.163 4.160 4.320 0.004 0.000 0.219 75 A C 1.793 179.419 177.584 0.070 0.000 1.158 75 A CA 1.875 53.986 52.037 0.122 0.000 0.661 75 A CB -0.855 18.208 19.000 0.105 0.000 0.801 75 A HN 0.506 nan 8.150 nan 0.000 0.452 76 N N -1.240 117.486 118.700 0.044 0.000 2.439 76 N HA 0.147 4.890 4.740 0.004 0.000 0.176 76 N C -0.652 174.864 175.510 0.009 0.000 1.029 76 N CA -0.403 52.655 53.050 0.014 0.000 0.886 76 N CB 0.051 38.532 38.487 -0.009 0.000 1.057 76 N HN 0.219 nan 8.380 nan 0.000 0.437 77 L N 2.766 123.992 121.223 0.004 0.000 2.660 77 L HA -0.045 4.297 4.340 0.004 0.000 0.272 77 L C 0.591 177.480 176.870 0.032 0.000 1.194 77 L CA 0.851 55.697 54.840 0.010 0.000 0.945 77 L CB -0.153 41.917 42.059 0.019 0.000 1.212 77 L HN 0.055 nan 8.230 nan 0.000 0.490 78 K N 1.668 122.080 120.400 0.020 0.000 2.319 78 K HA 0.130 4.453 4.320 0.004 0.000 0.265 78 K C 0.125 176.741 176.600 0.026 0.000 1.000 78 K CA -0.113 56.186 56.287 0.019 0.000 0.943 78 K CB 0.918 33.425 32.500 0.011 0.000 0.950 78 K HN 0.561 nan 8.250 nan 0.000 0.485 79 S N 1.187 116.898 115.700 0.018 0.000 2.462 79 S HA 0.330 4.802 4.470 0.004 0.000 0.294 79 S C -0.825 173.780 174.600 0.009 0.000 1.144 79 S CA -0.723 57.487 58.200 0.017 0.000 1.088 79 S CB 0.372 63.576 63.200 0.006 0.000 1.009 79 S HN 0.539 nan 8.310 nan 0.000 0.484 80 C N 3.397 122.705 119.300 0.014 0.000 2.563 80 C HA 0.502 4.965 4.460 0.004 0.000 0.314 80 C C 0.437 175.433 174.990 0.009 0.000 1.199 80 C CA -1.133 57.892 59.018 0.011 0.000 1.564 80 C CB 0.578 28.328 27.740 0.017 0.000 2.173 80 C HN 0.956 nan 8.230 nan 0.000 0.485 81 c N 4.809 123.411 118.600 0.005 0.000 2.624 81 c HA 0.587 5.159 4.570 0.004 0.000 0.397 81 c C 0.281 174.381 174.090 0.016 0.000 1.331 81 c CA 0.295 56.626 56.329 0.002 0.000 1.716 81 c CB -2.214 40.291 42.510 -0.009 0.000 2.452 81 c HN 0.791 nan 8.230 nan 0.000 0.586 82 V N 4.310 124.236 119.914 0.020 0.000 3.147 82 V HA 0.716 4.839 4.120 0.004 0.000 0.306 82 V C -2.984 173.130 176.094 0.034 0.000 1.209 82 V CA -2.445 59.874 62.300 0.033 0.000 1.023 82 V CB 1.670 33.514 31.823 0.034 0.000 1.059 82 V HN 0.556 nan 8.190 nan 0.000 0.435 83 P HA 0.270 nan 4.420 nan 0.000 0.267 83 P C 0.632 177.957 177.300 0.041 0.000 1.205 83 P CA 0.513 63.642 63.100 0.048 0.000 0.765 83 P CB 0.791 32.531 31.700 0.067 0.000 0.828 84 T N -0.141 114.435 114.554 0.036 0.000 2.985 84 T HA 0.203 4.555 4.350 0.004 0.000 0.254 84 T C 0.386 175.108 174.700 0.036 0.000 1.021 84 T CA 0.106 62.227 62.100 0.034 0.000 0.957 84 T CB 0.276 69.163 68.868 0.032 0.000 1.047 84 T HN 0.235 nan 8.240 nan 0.000 0.511 85 K N 0.671 121.095 120.400 0.039 0.000 2.513 85 K HA 0.642 4.964 4.320 0.004 0.000 0.251 85 K C -2.038 174.593 176.600 0.051 0.000 0.939 85 K CA -0.797 55.514 56.287 0.041 0.000 0.793 85 K CB 1.695 34.217 32.500 0.037 0.000 1.241 85 K HN 0.080 nan 8.250 nan 0.000 0.431 86 L N 2.344 123.599 121.223 0.054 0.000 2.309 86 L HA 0.629 4.972 4.340 0.004 0.000 0.261 86 L C -0.421 176.486 176.870 0.062 0.000 1.021 86 L CA -0.802 54.079 54.840 0.068 0.000 0.823 86 L CB 2.079 44.183 42.059 0.075 0.000 1.366 86 L HN 0.526 nan 8.230 nan 0.000 0.423 87 R N 1.066 121.609 120.500 0.073 0.000 2.803 87 R HA 0.588 4.931 4.340 0.004 0.000 0.276 87 R C -2.540 173.792 176.300 0.055 0.000 0.978 87 R CA -1.649 54.487 56.100 0.061 0.000 0.939 87 R CB 1.996 32.337 30.300 0.067 0.000 1.179 87 R HN 0.352 nan 8.270 nan 0.000 0.472 88 P HA 0.194 nan 4.420 nan 0.000 0.277 88 P C -1.098 176.204 177.300 0.003 0.000 1.271 88 P CA -0.359 62.751 63.100 0.018 0.000 0.795 88 P CB 1.095 32.803 31.700 0.015 0.000 1.101 89 M N 0.118 119.701 119.600 -0.029 0.000 2.322 89 M HA 0.242 4.724 4.480 0.004 0.000 0.286 89 M C -0.661 175.615 176.300 -0.041 0.000 1.111 89 M CA -0.630 54.636 55.300 -0.056 0.000 0.941 89 M CB 2.189 34.687 32.600 -0.171 0.000 1.671 89 M HN 0.256 nan 8.290 nan 0.000 0.470 90 S N 5.164 120.856 115.700 -0.013 0.000 2.533 90 S HA 0.504 4.977 4.470 0.004 0.000 0.282 90 S C -0.577 174.034 174.600 0.018 0.000 1.304 90 S CA 0.034 58.241 58.200 0.011 0.000 1.063 90 S CB 0.172 63.383 63.200 0.018 0.000 0.881 90 S HN 0.706 nan 8.310 nan 0.000 0.493 91 M N 4.279 123.919 119.600 0.068 0.000 2.518 91 M HA 0.467 4.949 4.480 0.004 0.000 0.300 91 M C -1.500 174.926 176.300 0.210 0.000 1.175 91 M CA -0.927 54.444 55.300 0.118 0.000 0.890 91 M CB 1.922 34.558 32.600 0.061 0.000 1.710 91 M HN 0.527 nan 8.290 nan 0.000 0.453 92 L N 4.271 125.593 121.223 0.166 0.000 2.319 92 L HA 0.673 5.016 4.340 0.004 0.000 0.281 92 L C -1.563 175.362 176.870 0.091 0.000 1.005 92 L CA -0.161 54.703 54.840 0.040 0.000 0.828 92 L CB 0.836 42.884 42.059 -0.018 0.000 1.227 92 L HN 0.635 nan 8.230 nan 0.000 0.415 93 Y N 2.029 122.256 120.300 -0.120 0.000 2.638 93 Y HA 0.586 5.138 4.550 0.004 0.000 0.335 93 Y C -1.700 174.134 175.900 -0.110 0.000 1.155 93 Y CA -1.580 56.471 58.100 -0.081 0.000 1.046 93 Y CB 0.721 39.166 38.460 -0.025 0.000 1.303 93 Y HN 0.386 nan 8.280 nan 0.000 0.460 94 Y N 2.477 122.892 120.300 0.193 0.000 2.359 94 Y HA 0.302 4.854 4.550 0.004 0.000 0.334 94 Y C 0.155 176.234 175.900 0.298 0.000 1.058 94 Y CA -0.023 58.159 58.100 0.137 0.000 1.244 94 Y CB 0.786 39.307 38.460 0.102 0.000 1.187 94 Y HN 0.670 nan 8.280 nan 0.000 0.510 95 D N 1.196 121.757 120.400 0.268 0.000 2.419 95 D HA 0.117 4.759 4.640 0.004 0.000 0.234 95 D C -0.032 176.378 176.300 0.182 0.000 1.014 95 D CA -0.531 53.621 54.000 0.254 0.000 0.919 95 D CB 1.859 42.772 40.800 0.190 0.000 1.366 95 D HN 0.432 nan 8.370 nan 0.000 0.490 96 D N 1.541 122.027 120.400 0.143 0.000 2.158 96 D HA -0.091 4.551 4.640 0.004 0.000 0.197 96 D C 2.132 178.473 176.300 0.068 0.000 0.995 96 D CA 1.854 55.915 54.000 0.102 0.000 0.846 96 D CB -0.653 40.184 40.800 0.062 0.000 0.941 96 D HN 0.742 nan 8.370 nan 0.000 0.456 97 G N -0.163 108.667 108.800 0.050 0.000 2.845 97 G HA2 -0.350 3.613 3.960 0.004 0.000 0.224 97 G HA3 -0.350 3.613 3.960 0.004 0.000 0.224 97 G C 0.772 175.690 174.900 0.030 0.000 1.073 97 G CA 1.604 46.722 45.100 0.029 0.000 0.713 97 G HN 0.504 nan 8.290 nan 0.000 0.625 98 Q N -2.393 117.439 119.800 0.053 0.000 2.474 98 Q HA -0.125 4.217 4.340 0.004 0.000 0.166 98 Q C 0.192 176.233 176.000 0.069 0.000 0.582 98 Q CA 0.871 56.707 55.803 0.055 0.000 1.333 98 Q CB -1.554 27.203 28.738 0.031 0.000 0.943 98 Q HN 0.856 nan 8.270 nan 0.000 1.092 99 N N -0.575 118.161 118.700 0.061 0.000 2.902 99 N HA 0.656 5.399 4.740 0.004 0.000 0.268 99 N C -0.741 174.737 175.510 -0.054 0.000 1.450 99 N CA -1.040 52.025 53.050 0.024 0.000 0.819 99 N CB 1.509 39.980 38.487 -0.027 0.000 1.540 99 N HN -0.065 nan 8.380 nan 0.000 0.545 100 I N 1.071 121.534 120.570 -0.178 0.000 2.395 100 I HA 0.261 4.433 4.170 0.004 0.000 0.289 100 I C -0.398 175.507 176.117 -0.352 0.000 1.023 100 I CA -0.507 60.565 61.300 -0.380 0.000 1.350 100 I CB 0.651 38.388 38.000 -0.439 0.000 1.409 100 I HN 0.371 nan 8.210 nan 0.000 0.507 101 I N 6.353 126.600 120.570 -0.539 0.000 2.509 101 I HA 0.357 4.530 4.170 0.004 0.000 0.293 101 I C -0.174 175.629 176.117 -0.525 0.000 1.020 101 I CA -0.767 60.198 61.300 -0.557 0.000 1.088 101 I CB 1.861 39.409 38.000 -0.753 0.000 1.267 101 I HN 0.553 nan 8.210 nan 0.000 0.430 102 K N 6.870 127.110 120.400 -0.267 0.000 2.274 102 K HA 0.610 4.933 4.320 0.004 0.000 0.262 102 K C -1.011 175.562 176.600 -0.046 0.000 0.961 102 K CA -0.471 55.740 56.287 -0.127 0.000 0.833 102 K CB 1.612 34.064 32.500 -0.079 0.000 1.102 102 K HN 0.815 nan 8.250 nan 0.000 0.436 103 K N 1.938 122.373 120.400 0.059 0.000 2.597 103 K HA 0.224 4.547 4.320 0.004 0.000 0.282 103 K C -1.658 174.992 176.600 0.082 0.000 0.975 103 K CA -0.964 55.365 56.287 0.071 0.000 0.867 103 K CB 0.862 33.411 32.500 0.081 0.000 1.465 103 K HN 0.237 nan 8.250 nan 0.000 0.417 104 D N 2.161 122.587 120.400 0.043 0.000 2.358 104 D HA 0.160 4.803 4.640 0.004 0.000 0.258 104 D C -0.127 176.185 176.300 0.020 0.000 1.223 104 D CA 0.049 54.063 54.000 0.025 0.000 0.886 104 D CB 0.390 41.200 40.800 0.017 0.000 1.120 104 D HN 0.333 nan 8.370 nan 0.000 0.482 105 I N 3.236 123.803 120.570 -0.003 0.000 2.342 105 I HA 0.070 4.242 4.170 0.004 0.000 0.291 105 I C 0.827 176.935 176.117 -0.016 0.000 1.010 105 I CA -0.703 60.580 61.300 -0.028 0.000 1.308 105 I CB 0.730 38.679 38.000 -0.085 0.000 1.400 105 I HN 0.121 nan 8.210 nan 0.000 0.488 106 Q N 5.037 124.834 119.800 -0.005 0.000 2.417 106 Q HA 0.155 4.498 4.340 0.004 0.000 0.241 106 Q C 0.210 176.222 176.000 0.021 0.000 1.008 106 Q CA -0.005 55.804 55.803 0.010 0.000 0.901 106 Q CB 0.422 29.167 28.738 0.011 0.000 1.259 106 Q HN 0.468 nan 8.270 nan 0.000 0.489 107 N N 0.479 119.202 118.700 0.039 0.000 2.756 107 N HA -0.166 4.576 4.740 0.004 0.000 0.248 107 N C 0.117 175.682 175.510 0.091 0.000 1.062 107 N CA 0.530 53.617 53.050 0.061 0.000 0.696 107 N CB -0.543 37.975 38.487 0.052 0.000 0.946 107 N HN 0.516 nan 8.380 nan 0.000 0.548 108 M N -0.773 118.885 119.600 0.096 0.000 2.615 108 M HA 0.260 4.742 4.480 0.004 0.000 0.262 108 M C 0.775 177.247 176.300 0.287 0.000 1.198 108 M CA 0.669 56.058 55.300 0.148 0.000 1.165 108 M CB 0.388 32.982 32.600 -0.010 0.000 1.310 108 M HN 0.109 nan 8.290 nan 0.000 0.494 109 I N 0.769 121.471 120.570 0.220 0.000 2.406 109 I HA 0.243 4.416 4.170 0.004 0.000 0.290 109 I C -0.498 175.720 176.117 0.167 0.000 0.999 109 I CA -0.760 60.691 61.300 0.252 0.000 1.124 109 I CB 2.505 40.638 38.000 0.221 0.000 1.289 109 I HN -0.305 nan 8.210 nan 0.000 0.441 110 V N 6.402 126.412 119.914 0.160 0.000 2.439 110 V HA 0.016 4.139 4.120 0.004 0.000 0.271 110 V C 1.086 177.237 176.094 0.094 0.000 1.040 110 V CA 0.329 62.701 62.300 0.120 0.000 1.002 110 V CB 0.978 32.877 31.823 0.126 0.000 1.000 110 V HN 0.887 nan 8.190 nan 0.000 0.477 111 E N 4.102 124.347 120.200 0.075 0.000 2.127 111 E HA 0.097 4.449 4.350 0.004 0.000 0.191 111 E C 0.404 177.029 176.600 0.040 0.000 0.964 111 E CA 0.438 56.873 56.400 0.058 0.000 0.832 111 E CB 0.521 30.253 29.700 0.054 0.000 0.790 111 E HN 0.808 nan 8.360 nan 0.000 0.465 112 E N -0.190 120.032 120.200 0.038 0.000 2.340 112 E HA 0.351 4.704 4.350 0.004 0.000 0.273 112 E C -1.405 175.209 176.600 0.023 0.000 0.891 112 E CA -0.833 55.582 56.400 0.025 0.000 0.757 112 E CB 2.199 31.914 29.700 0.025 0.000 1.231 112 E HN 0.115 nan 8.360 nan 0.000 0.439 113 c N 1.227 119.833 118.600 0.009 0.000 2.470 113 c HA 0.952 5.524 4.570 0.004 0.000 0.341 113 c C 0.602 174.694 174.090 0.004 0.000 1.190 113 c CA -0.301 56.031 56.329 0.004 0.000 1.904 113 c CB 1.132 43.629 42.510 -0.021 0.000 2.354 113 c HN 0.875 nan 8.230 nan 0.000 0.509 114 G N -0.267 108.536 108.800 0.007 0.000 2.649 114 G HA2 0.575 4.538 3.960 0.004 0.000 0.290 114 G HA3 0.575 4.538 3.960 0.004 0.000 0.290 114 G C -1.809 173.094 174.900 0.005 0.000 1.426 114 G CA -0.246 44.859 45.100 0.007 0.000 0.794 114 G HN 0.783 nan 8.290 nan 0.000 0.483 115 c N 1.509 120.110 118.600 0.003 0.000 2.295 115 c HA 0.725 5.298 4.570 0.004 0.000 0.331 115 c C 1.333 175.434 174.090 0.019 0.000 1.280 115 c CA -0.427 55.903 56.329 0.000 0.000 1.746 115 c CB -0.045 42.452 42.510 -0.021 0.000 2.328 115 c HN 0.929 nan 8.230 nan 0.000 0.521 116 S N 0.000 115.716 115.700 0.027 0.000 2.498 116 S HA 0.000 4.473 4.470 0.004 0.000 0.327 116 S CA 0.000 58.228 58.200 0.047 0.000 1.107 116 S CB 0.000 63.228 63.200 0.046 0.000 0.593 116 S HN 0.000 nan 8.310 nan 0.000 0.517