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 1h8u_1_B DATA FIRST_RESID 2 DATA SEQUENCE CRYLLVRSLQ TFSQAWFTcR RCYRGNLVSI HNFNINYRIQ CSVSALNQGQ DATA SEQUENCE VWIGGRITGS GRCRRFQWVD GSRWNFAYWA AHQPWSRGGH cVALCTRGGY DATA SEQUENCE WRRAHcLRRL PFIcSY 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 2 C HA 0.000 nan 4.460 nan 0.000 0.325 2 C C 0.000 174.903 174.990 -0.145 0.000 1.270 2 C CA 0.000 58.957 59.018 -0.102 0.000 1.963 2 C CB 0.000 27.698 27.740 -0.069 0.000 2.134 3 R N 0.103 120.456 120.500 -0.245 0.000 2.673 3 R HA 0.974 5.312 4.340 -0.002 0.000 0.281 3 R C -1.148 174.968 176.300 -0.307 0.000 0.991 3 R CA 0.143 55.991 56.100 -0.421 0.000 0.896 3 R CB 1.245 31.025 30.300 -0.866 0.000 1.201 3 R HN 2.251 nan 8.270 nan 0.000 0.457 4 Y N -0.807 119.311 120.300 -0.303 0.000 2.625 4 Y HA 0.830 5.379 4.550 -0.002 0.000 0.338 4 Y C -1.198 174.604 175.900 -0.163 0.000 1.123 4 Y CA -1.703 56.268 58.100 -0.216 0.000 1.046 4 Y CB 1.470 39.815 38.460 -0.191 0.000 1.299 4 Y HN 0.667 nan 8.280 nan 0.000 0.464 5 L N 2.020 123.214 121.223 -0.048 0.000 2.424 5 L HA 0.631 4.970 4.340 -0.002 0.000 0.258 5 L C -1.447 175.331 176.870 -0.152 0.000 0.995 5 L CA -1.147 53.587 54.840 -0.177 0.000 0.821 5 L CB 2.476 44.346 42.059 -0.316 0.000 1.383 5 L HN 0.788 nan 8.230 nan 0.000 0.410 6 L N 1.937 123.066 121.223 -0.158 0.000 2.289 6 L HA 0.596 4.934 4.340 -0.002 0.000 0.285 6 L C -0.829 175.864 176.870 -0.296 0.000 1.049 6 L CA -0.652 54.083 54.840 -0.175 0.000 0.804 6 L CB 1.703 43.707 42.059 -0.092 0.000 1.195 6 L HN 0.403 nan 8.230 nan 0.000 0.428 7 V N 6.072 125.697 119.914 -0.482 0.000 2.328 7 V HA 0.293 4.411 4.120 -0.002 0.000 0.278 7 V C 1.011 176.851 176.094 -0.423 0.000 1.021 7 V CA -0.414 61.525 62.300 -0.602 0.000 0.838 7 V CB 1.146 32.173 31.823 -1.327 0.000 0.999 7 V HN 0.781 nan 8.190 nan 0.000 0.447 8 R N 1.970 122.358 120.500 -0.187 0.000 2.148 8 R HA -0.034 4.305 4.340 -0.002 0.000 0.227 8 R C 1.425 177.731 176.300 0.011 0.000 1.103 8 R CA 0.699 56.758 56.100 -0.069 0.000 0.983 8 R CB 0.070 30.349 30.300 -0.035 0.000 0.874 8 R HN 0.679 nan 8.270 nan 0.000 0.451 9 S N 0.665 116.389 115.700 0.041 0.000 2.546 9 S HA 0.032 4.501 4.470 -0.002 0.000 0.290 9 S C 0.116 174.900 174.600 0.306 0.000 1.290 9 S CA -0.422 57.878 58.200 0.168 0.000 1.069 9 S CB 0.308 63.637 63.200 0.216 0.000 0.846 9 S HN 0.158 nan 8.310 nan 0.000 0.495 10 L N 5.521 126.884 121.223 0.235 0.000 2.315 10 L HA 0.388 4.726 4.340 -0.002 0.000 0.283 10 L C 0.489 177.517 176.870 0.264 0.000 1.089 10 L CA -0.133 54.852 54.840 0.242 0.000 0.833 10 L CB 0.317 42.464 42.059 0.148 0.000 1.170 10 L HN 0.719 nan 8.230 nan 0.000 0.442 11 Q N 1.196 121.181 119.800 0.307 0.000 2.456 11 Q HA 0.399 4.738 4.340 -0.002 0.000 0.284 11 Q C -0.368 175.803 176.000 0.285 0.000 1.061 11 Q CA -0.906 55.017 55.803 0.200 0.000 0.799 11 Q CB 2.618 31.381 28.738 0.041 0.000 1.445 11 Q HN 0.692 nan 8.270 nan 0.000 0.411 12 T N -2.050 112.622 114.554 0.197 0.000 2.813 12 T HA 0.131 4.480 4.350 -0.002 0.000 0.297 12 T C 0.725 175.393 174.700 -0.052 0.000 1.036 12 T CA -0.366 61.879 62.100 0.241 0.000 1.044 12 T CB 0.332 69.277 68.868 0.129 0.000 0.993 12 T HN 0.564 nan 8.240 nan 0.000 0.535 13 F N 1.194 120.826 119.950 -0.531 0.000 2.091 13 F HA -0.122 4.403 4.527 -0.002 0.000 0.299 13 F C 2.880 178.422 175.800 -0.429 0.000 1.103 13 F CA 2.293 59.668 58.000 -1.043 0.000 1.228 13 F CB -0.693 37.580 39.000 -1.212 0.000 0.984 13 F HN 0.679 nan 8.300 nan 0.000 0.477 14 S N -0.529 115.149 115.700 -0.038 0.000 2.399 14 S HA -0.223 4.245 4.470 -0.002 0.000 0.231 14 S C 1.918 176.552 174.600 0.056 0.000 1.022 14 S CA 1.576 59.786 58.200 0.017 0.000 0.983 14 S CB -0.349 62.845 63.200 -0.011 0.000 0.803 14 S HN 0.638 nan 8.310 nan 0.000 0.480 15 Q N 0.369 120.159 119.800 -0.018 0.000 2.046 15 Q HA 0.047 4.386 4.340 -0.002 0.000 0.200 15 Q C 2.594 178.560 176.000 -0.057 0.000 0.975 15 Q CA 1.384 57.206 55.803 0.031 0.000 0.836 15 Q CB -0.413 28.335 28.738 0.017 0.000 0.896 15 Q HN 0.678 nan 8.270 nan 0.000 0.428 16 A N 0.491 123.071 122.820 -0.400 0.000 1.933 16 A HA -0.213 4.106 4.320 -0.002 0.000 0.218 16 A C 1.747 179.113 177.584 -0.364 0.000 1.175 16 A CA 1.323 52.836 52.037 -0.874 0.000 0.628 16 A CB -1.072 17.136 19.000 -1.322 0.000 0.814 16 A HN 0.675 nan 8.150 nan 0.000 0.444 17 W N -0.331 120.699 121.300 -0.450 0.000 2.338 17 W HA -0.235 4.424 4.660 -0.002 0.000 0.304 17 W C 1.786 178.286 176.519 -0.032 0.000 1.212 17 W CA 2.059 59.249 57.345 -0.259 0.000 1.264 17 W CB -0.457 28.872 29.460 -0.218 0.000 1.142 17 W HN 0.340 nan 8.180 nan 0.000 0.512 18 F N 1.231 121.217 119.950 0.060 0.000 2.163 18 F HA -0.122 4.404 4.527 -0.002 0.000 0.297 18 F C 2.411 178.123 175.800 -0.146 0.000 1.094 18 F CA 2.466 60.403 58.000 -0.106 0.000 1.290 18 F CB -0.945 38.154 39.000 0.166 0.000 1.017 18 F HN -0.260 nan 8.300 nan 0.000 0.483 19 T N -0.277 114.259 114.554 -0.031 0.000 2.720 19 T HA -0.244 4.105 4.350 -0.002 0.000 0.268 19 T C 2.183 176.890 174.700 0.011 0.000 1.037 19 T CA 1.729 63.828 62.100 -0.001 0.000 1.144 19 T CB -1.107 67.958 68.868 0.329 0.000 0.864 19 T HN 0.407 nan 8.240 nan 0.000 0.444 20 c N 1.263 119.908 118.600 0.075 0.000 2.425 20 c HA -0.002 4.566 4.570 -0.002 0.000 0.277 20 c C 2.889 176.928 174.090 -0.086 0.000 1.280 20 c CA 0.383 56.789 56.329 0.128 0.000 1.744 20 c CB -0.980 41.558 42.510 0.047 0.000 1.989 20 c HN 0.526 nan 8.230 nan 0.000 0.491 21 R N 0.236 120.516 120.500 -0.366 0.000 2.093 21 R HA -0.053 4.286 4.340 -0.002 0.000 0.224 21 R C 2.393 178.441 176.300 -0.421 0.000 1.101 21 R CA 0.998 56.838 56.100 -0.432 0.000 0.979 21 R CB -0.318 29.572 30.300 -0.684 0.000 0.877 21 R HN 0.555 nan 8.270 nan 0.000 0.441 22 R N 0.147 120.287 120.500 -0.600 0.000 2.090 22 R HA -0.007 4.332 4.340 -0.002 0.000 0.219 22 R C 1.946 177.991 176.300 -0.425 0.000 1.100 22 R CA 1.142 56.901 56.100 -0.567 0.000 0.991 22 R CB -0.112 29.652 30.300 -0.893 0.000 0.893 22 R HN 0.135 nan 8.270 nan 0.000 0.443 23 C N -0.274 118.746 119.300 -0.466 0.000 2.485 23 C HA 0.127 4.586 4.460 -0.002 0.000 0.277 23 C C 1.181 175.616 174.990 -0.924 0.000 1.376 23 C CA 0.164 58.770 59.018 -0.686 0.000 1.759 23 C CB -0.561 26.670 27.740 -0.848 0.000 1.970 23 C HN 0.552 nan 8.230 nan 0.000 0.509 24 Y N -1.406 118.795 120.300 -0.165 0.000 2.563 24 Y HA 0.305 4.853 4.550 -0.002 0.000 0.250 24 Y C 1.180 176.990 175.900 -0.151 0.000 1.126 24 Y CA -0.417 57.583 58.100 -0.167 0.000 1.231 24 Y CB -0.139 38.261 38.460 -0.099 0.000 1.288 24 Y HN 0.012 nan 8.280 nan 0.000 0.537 25 R N 1.010 121.465 120.500 -0.074 0.000 3.416 25 R HA -0.173 4.166 4.340 -0.002 0.000 0.263 25 R C 0.188 176.489 176.300 0.002 0.000 1.053 25 R CA 0.660 56.718 56.100 -0.070 0.000 0.705 25 R CB -1.229 29.030 30.300 -0.067 0.000 1.124 25 R HN 0.650 nan 8.270 nan 0.000 0.444 26 G N -0.857 107.952 108.800 0.014 0.000 3.259 26 G HA2 0.561 4.519 3.960 -0.002 0.000 0.178 26 G HA3 0.561 4.519 3.960 -0.002 0.000 0.178 26 G C -1.007 173.864 174.900 -0.048 0.000 1.129 26 G CA -0.398 44.726 45.100 0.041 0.000 0.816 26 G HN 0.263 nan 8.290 nan 0.000 0.634 27 N N -1.872 116.814 118.700 -0.023 0.000 2.708 27 N HA 0.435 5.173 4.740 -0.002 0.000 0.257 27 N C -1.005 174.498 175.510 -0.011 0.000 1.373 27 N CA -0.774 52.239 53.050 -0.061 0.000 0.843 27 N CB 2.493 40.979 38.487 -0.001 0.000 1.503 27 N HN 0.310 nan 8.380 nan 0.000 0.504 28 L N 1.406 122.628 121.223 -0.002 0.000 2.490 28 L HA 0.106 4.445 4.340 -0.002 0.000 0.274 28 L C 0.358 177.241 176.870 0.022 0.000 1.201 28 L CA -0.041 54.821 54.840 0.036 0.000 0.869 28 L CB 0.482 42.543 42.059 0.002 0.000 1.123 28 L HN 0.331 nan 8.230 nan 0.000 0.484 29 V N 3.996 123.888 119.914 -0.036 0.000 2.763 29 V HA 0.058 4.177 4.120 -0.002 0.000 0.306 29 V C 0.510 176.361 176.094 -0.404 0.000 1.059 29 V CA 0.012 62.203 62.300 -0.181 0.000 1.138 29 V CB 1.482 33.175 31.823 -0.217 0.000 0.940 29 V HN 0.930 nan 8.190 nan 0.000 0.489 30 S N 6.981 122.275 115.700 -0.678 0.000 2.537 30 S HA 0.747 5.216 4.470 -0.002 0.000 0.301 30 S C -0.788 173.029 174.600 -1.305 0.000 1.092 30 S CA -0.819 56.388 58.200 -1.655 0.000 1.048 30 S CB 1.609 63.870 63.200 -1.564 0.000 1.053 30 S HN 0.571 nan 8.310 nan 0.000 0.501 31 I N 2.051 121.756 120.570 -1.442 0.000 2.418 31 I HA 0.349 4.517 4.170 -0.002 0.000 0.287 31 I C -0.322 175.475 176.117 -0.533 0.000 1.008 31 I CA -0.610 60.315 61.300 -0.624 0.000 1.104 31 I CB 1.695 39.645 38.000 -0.082 0.000 1.264 31 I HN 0.859 nan 8.210 nan 0.000 0.438 32 H N 3.370 122.320 119.070 -0.201 0.000 2.755 32 H HA 0.233 4.787 4.556 -0.002 0.000 0.273 32 H C -0.558 174.538 175.328 -0.386 0.000 1.055 32 H CA -0.437 55.539 56.048 -0.120 0.000 1.191 32 H CB 0.310 30.023 29.762 -0.082 0.000 1.536 32 H HN 0.687 nan 8.280 nan 0.000 0.529 33 N N -1.934 116.277 118.700 -0.816 0.000 3.046 33 N HA -0.002 4.737 4.740 -0.002 0.000 0.243 33 N C -0.352 174.420 175.510 -1.231 0.000 1.452 33 N CA -0.887 51.555 53.050 -1.012 0.000 0.882 33 N CB 0.280 38.560 38.487 -0.344 0.000 1.425 33 N HN -0.096 nan 8.380 nan 0.000 0.517 34 F N 0.636 120.056 119.950 -0.884 0.000 2.293 34 F HA 0.079 4.605 4.527 -0.002 0.000 0.300 34 F C 1.889 177.519 175.800 -0.284 0.000 1.086 34 F CA 1.287 59.003 58.000 -0.473 0.000 1.375 34 F CB -0.070 38.793 39.000 -0.229 0.000 1.045 34 F HN 0.714 nan 8.300 nan 0.000 0.516 35 N N 1.048 119.657 118.700 -0.151 0.000 2.120 35 N HA -0.195 4.543 4.740 -0.002 0.000 0.188 35 N C 1.804 177.207 175.510 -0.178 0.000 1.024 35 N CA 1.763 54.754 53.050 -0.099 0.000 0.852 35 N CB -0.161 38.295 38.487 -0.052 0.000 1.003 35 N HN 0.253 nan 8.380 nan 0.000 0.424 36 I N 1.544 121.961 120.570 -0.255 0.000 2.500 36 I HA -0.127 4.041 4.170 -0.002 0.000 0.252 36 I C 2.296 178.215 176.117 -0.330 0.000 1.142 36 I CA 0.527 61.672 61.300 -0.257 0.000 1.451 36 I CB -1.566 36.279 38.000 -0.259 0.000 1.093 36 I HN 0.292 nan 8.210 nan 0.000 0.430 37 N N 0.683 119.148 118.700 -0.393 0.000 2.069 37 N HA -0.281 4.458 4.740 -0.002 0.000 0.191 37 N C 2.160 177.438 175.510 -0.387 0.000 1.031 37 N CA 1.497 54.355 53.050 -0.321 0.000 0.852 37 N CB -0.170 38.146 38.487 -0.284 0.000 1.018 37 N HN 0.265 nan 8.380 nan 0.000 0.423 38 Y N 1.932 121.812 120.300 -0.700 0.000 2.181 38 Y HA -0.108 4.440 4.550 -0.002 0.000 0.288 38 Y C 2.508 178.242 175.900 -0.276 0.000 1.146 38 Y CA 1.612 59.384 58.100 -0.546 0.000 1.164 38 Y CB -0.254 37.870 38.460 -0.559 0.000 0.982 38 Y HN 0.022 nan 8.280 nan 0.000 0.515 39 R N -0.215 120.123 120.500 -0.270 0.000 2.081 39 R HA -0.136 4.203 4.340 -0.002 0.000 0.235 39 R C 2.305 178.472 176.300 -0.223 0.000 1.131 39 R CA 1.932 57.902 56.100 -0.216 0.000 0.960 39 R CB -0.440 29.830 30.300 -0.051 0.000 0.856 39 R HN 0.392 nan 8.270 nan 0.000 0.436 40 I N 0.645 121.005 120.570 -0.348 0.000 2.252 40 I HA -0.302 3.867 4.170 -0.002 0.000 0.245 40 I C 2.815 178.786 176.117 -0.244 0.000 1.102 40 I CA 1.216 62.268 61.300 -0.413 0.000 1.385 40 I CB -0.336 37.327 38.000 -0.562 0.000 1.064 40 I HN 0.291 nan 8.210 nan 0.000 0.414 41 Q N 0.483 120.120 119.800 -0.271 0.000 2.077 41 Q HA -0.278 4.061 4.340 -0.002 0.000 0.206 41 Q C 2.542 178.400 176.000 -0.237 0.000 0.989 41 Q CA 2.566 58.234 55.803 -0.225 0.000 0.853 41 Q CB -0.169 28.413 28.738 -0.260 0.000 0.907 41 Q HN 0.571 nan 8.270 nan 0.000 0.418 42 C N 0.109 119.189 119.300 -0.367 0.000 2.429 42 C HA -0.095 4.364 4.460 -0.002 0.000 0.277 42 C C 2.948 177.856 174.990 -0.137 0.000 1.262 42 C CA 1.107 59.953 59.018 -0.286 0.000 1.733 42 C CB -1.050 26.471 27.740 -0.365 0.000 2.010 42 C HN 0.580 nan 8.230 nan 0.000 0.483 43 S N 0.661 116.309 115.700 -0.087 0.000 2.399 43 S HA -0.118 4.351 4.470 -0.002 0.000 0.231 43 S C 1.685 176.272 174.600 -0.022 0.000 1.022 43 S CA 1.484 59.677 58.200 -0.011 0.000 0.983 43 S CB -0.205 63.075 63.200 0.132 0.000 0.803 43 S HN 0.550 nan 8.310 nan 0.000 0.480 44 V N 1.636 121.524 119.914 -0.042 0.000 3.174 44 V HA -0.009 4.110 4.120 -0.002 0.000 0.254 44 V C 2.447 178.524 176.094 -0.029 0.000 1.120 44 V CA 1.241 63.521 62.300 -0.033 0.000 1.114 44 V CB -0.468 31.334 31.823 -0.035 0.000 0.756 44 V HN 0.639 nan 8.190 nan 0.000 0.467 45 S N 1.857 117.532 115.700 -0.042 0.000 2.362 45 S HA -0.046 4.423 4.470 -0.002 0.000 0.221 45 S C 2.130 176.717 174.600 -0.021 0.000 1.032 45 S CA 1.119 59.304 58.200 -0.025 0.000 0.973 45 S CB -0.516 62.663 63.200 -0.035 0.000 0.849 45 S HN 0.502 nan 8.310 nan 0.000 0.465 46 A N 1.296 124.097 122.820 -0.032 0.000 2.076 46 A HA 0.253 4.572 4.320 -0.002 0.000 0.220 46 A C 1.565 179.137 177.584 -0.020 0.000 1.160 46 A CA 0.926 52.948 52.037 -0.025 0.000 0.653 46 A CB -0.615 18.365 19.000 -0.033 0.000 0.801 46 A HN 0.605 nan 8.150 nan 0.000 0.455 47 L N 1.038 122.248 121.223 -0.022 0.000 3.030 47 L HA 0.145 4.484 4.340 -0.002 0.000 0.252 47 L C -0.595 176.267 176.870 -0.013 0.000 1.316 47 L CA -0.722 54.106 54.840 -0.020 0.000 0.975 47 L CB -0.261 41.782 42.059 -0.027 0.000 1.357 47 L HN 0.408 nan 8.230 nan 0.000 0.534 48 N N 0.252 118.948 118.700 -0.007 0.000 2.211 48 N HA -0.167 4.571 4.740 -0.002 0.000 0.283 48 N C 0.534 176.047 175.510 0.005 0.000 1.393 48 N CA 0.378 53.429 53.050 0.002 0.000 0.954 48 N CB 0.329 38.820 38.487 0.007 0.000 1.349 48 N HN 0.385 nan 8.380 nan 0.000 0.491 49 Q N 1.676 121.479 119.800 0.006 0.000 2.215 49 Q HA 0.269 4.607 4.340 -0.002 0.000 0.257 49 Q C 1.003 177.009 176.000 0.009 0.000 0.792 49 Q CA 0.812 56.619 55.803 0.007 0.000 0.958 49 Q CB 0.850 29.590 28.738 0.003 0.000 1.158 49 Q HN 0.742 nan 8.270 nan 0.000 0.490 50 G N -0.136 108.672 108.800 0.014 0.000 2.475 50 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.198 50 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.198 50 G C -0.668 174.244 174.900 0.020 0.000 2.226 50 G CA -0.135 44.977 45.100 0.020 0.000 1.626 50 G HN 0.219 nan 8.290 nan 0.000 0.534 51 Q N -0.073 119.718 119.800 -0.014 0.000 2.389 51 Q HA 0.621 4.960 4.340 -0.002 0.000 0.277 51 Q C -0.883 175.069 176.000 -0.079 0.000 1.082 51 Q CA -0.654 55.130 55.803 -0.033 0.000 0.810 51 Q CB 3.438 32.133 28.738 -0.072 0.000 1.374 51 Q HN 1.210 nan 8.270 nan 0.000 0.422 52 V N -2.488 117.396 119.914 -0.050 0.000 2.876 52 V HA 0.614 4.733 4.120 -0.002 0.000 0.312 52 V C -1.221 174.919 176.094 0.076 0.000 1.085 52 V CA -1.073 61.222 62.300 -0.008 0.000 0.945 52 V CB 1.365 33.214 31.823 0.044 0.000 1.017 52 V HN 0.806 nan 8.190 nan 0.000 0.428 53 W N 3.396 124.804 121.300 0.179 0.000 2.216 53 W HA 0.654 5.312 4.660 -0.002 0.000 0.326 53 W C 0.368 176.968 176.519 0.134 0.000 1.319 53 W CA -0.459 56.997 57.345 0.185 0.000 1.213 53 W CB 1.088 30.638 29.460 0.151 0.000 1.171 53 W HN 0.798 nan 8.180 nan 0.000 0.557 54 I N -0.273 120.572 120.570 0.459 0.000 3.170 54 I HA 0.725 4.893 4.170 -0.002 0.000 0.312 54 I C 1.005 177.374 176.117 0.421 0.000 1.085 54 I CA -1.272 60.176 61.300 0.246 0.000 0.999 54 I CB 1.601 39.595 38.000 -0.009 0.000 1.233 54 I HN 0.527 nan 8.210 nan 0.000 0.467 55 G N 1.433 110.473 108.800 0.400 0.000 3.234 55 G HA2 0.372 4.331 3.960 -0.002 0.000 0.221 55 G HA3 0.372 4.331 3.960 -0.002 0.000 0.221 55 G C 0.388 175.826 174.900 0.897 0.000 1.229 55 G CA 0.079 45.539 45.100 0.600 0.000 0.909 55 G HN 0.933 nan 8.290 nan 0.000 0.510 56 G N 0.205 109.456 108.800 0.752 0.000 2.389 56 G HA2 0.658 4.616 3.960 -0.002 0.000 0.317 56 G HA3 0.658 4.616 3.960 -0.002 0.000 0.317 56 G C -0.293 174.641 174.900 0.057 0.000 1.137 56 G CA -0.923 44.393 45.100 0.360 0.000 0.870 56 G HN 0.502 nan 8.290 nan 0.000 0.496 57 R N 0.774 121.178 120.500 -0.160 0.000 2.707 57 R HA 0.499 4.838 4.340 -0.002 0.000 0.272 57 R C -1.456 174.525 176.300 -0.530 0.000 1.011 57 R CA -1.030 54.840 56.100 -0.382 0.000 0.893 57 R CB 1.730 31.769 30.300 -0.435 0.000 1.233 57 R HN 0.364 nan 8.270 nan 0.000 0.464 58 I N 1.391 121.589 120.570 -0.621 0.000 2.312 58 I HA 0.269 4.437 4.170 -0.002 0.000 0.290 58 I C 0.059 175.917 176.117 -0.432 0.000 1.008 58 I CA -0.428 60.384 61.300 -0.814 0.000 1.226 58 I CB 1.899 39.242 38.000 -1.094 0.000 1.371 58 I HN 0.602 nan 8.210 nan 0.000 0.468 59 T N 4.064 118.414 114.554 -0.340 0.000 2.940 59 T HA 0.853 5.202 4.350 -0.002 0.000 0.288 59 T C -0.220 174.396 174.700 -0.141 0.000 1.045 59 T CA 0.238 62.226 62.100 -0.187 0.000 1.018 59 T CB 1.627 70.404 68.868 -0.151 0.000 1.151 59 T HN 1.038 nan 8.240 nan 0.000 0.529 60 G N 1.430 110.174 108.800 -0.093 0.000 2.629 60 G HA2 0.229 4.188 3.960 -0.002 0.000 0.686 60 G HA3 0.229 4.188 3.960 -0.002 0.000 0.686 60 G C -0.498 174.369 174.900 -0.054 0.000 1.232 60 G CA -0.218 44.840 45.100 -0.069 0.000 0.803 60 G HN 1.485 nan 8.290 nan 0.000 0.638 61 S N 0.056 115.730 115.700 -0.043 0.000 2.600 61 S HA 1.060 5.528 4.470 -0.002 0.000 0.300 61 S C 1.009 175.591 174.600 -0.030 0.000 1.087 61 S CA 0.573 58.753 58.200 -0.034 0.000 0.965 61 S CB 1.836 65.015 63.200 -0.035 0.000 1.089 61 S HN 3.035 nan 8.310 nan 0.000 0.496 62 G N 2.214 110.999 108.800 -0.025 0.000 2.498 62 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.245 62 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.245 62 G C 0.363 175.249 174.900 -0.023 0.000 1.204 62 G CA 0.423 45.510 45.100 -0.022 0.000 0.933 62 G HN 0.822 nan 8.290 nan 0.000 0.574 63 R N -0.526 119.964 120.500 -0.017 0.000 2.055 63 R HA 0.160 4.499 4.340 -0.002 0.000 0.228 63 R C 1.971 178.264 176.300 -0.013 0.000 1.143 63 R CA 1.523 57.615 56.100 -0.013 0.000 0.945 63 R CB -0.829 29.466 30.300 -0.008 0.000 0.841 63 R HN 0.710 nan 8.270 nan 0.000 0.429 64 C N 2.467 121.760 119.300 -0.012 0.000 2.555 64 C HA 0.342 4.800 4.460 -0.002 0.000 0.385 64 C C -0.293 174.686 174.990 -0.019 0.000 1.296 64 C CA -0.619 58.394 59.018 -0.008 0.000 1.757 64 C CB -0.837 26.901 27.740 -0.004 0.000 2.445 64 C HN 0.304 nan 8.230 nan 0.000 0.571 65 R N 3.768 124.260 120.500 -0.014 0.000 2.960 65 R HA 0.710 5.049 4.340 -0.002 0.000 0.249 65 R C -0.803 175.494 176.300 -0.005 0.000 1.192 65 R CA -0.732 55.342 56.100 -0.044 0.000 1.035 65 R CB 1.245 31.488 30.300 -0.095 0.000 1.234 65 R HN 0.906 nan 8.270 nan 0.000 0.493 66 R N -0.499 119.967 120.500 -0.057 0.000 2.643 66 R HA 0.498 4.837 4.340 -0.002 0.000 0.269 66 R C -1.450 174.765 176.300 -0.143 0.000 1.037 66 R CA -0.691 55.411 56.100 0.004 0.000 0.894 66 R CB 0.890 31.185 30.300 -0.009 0.000 1.238 66 R HN 0.208 nan 8.270 nan 0.000 0.459 67 F N 1.645 121.315 119.950 -0.467 0.000 2.404 67 F HA 0.438 4.964 4.527 -0.002 0.000 0.354 67 F C 0.234 175.615 175.800 -0.697 0.000 1.122 67 F CA -0.304 57.183 58.000 -0.855 0.000 1.080 67 F CB 1.936 39.967 39.000 -1.616 0.000 1.131 67 F HN 0.387 nan 8.300 nan 0.000 0.471 68 Q N 1.977 121.560 119.800 -0.361 0.000 2.433 68 Q HA 0.424 4.763 4.340 -0.002 0.000 0.279 68 Q C -1.571 174.516 176.000 0.144 0.000 1.105 68 Q CA -0.951 54.845 55.803 -0.012 0.000 0.815 68 Q CB 2.719 31.489 28.738 0.053 0.000 1.403 68 Q HN 0.636 nan 8.270 nan 0.000 0.435 69 W N 0.828 122.398 121.300 0.450 0.000 2.469 69 W HA 0.278 4.936 4.660 -0.002 0.000 0.320 69 W C 1.343 178.047 176.519 0.308 0.000 1.086 69 W CA -0.805 56.784 57.345 0.407 0.000 1.211 69 W CB 1.385 31.065 29.460 0.366 0.000 1.298 69 W HN 0.559 nan 8.180 nan 0.000 0.525 70 V N -0.470 119.809 119.914 0.609 0.000 3.026 70 V HA -0.237 3.882 4.120 -0.002 0.000 0.265 70 V C 1.254 177.590 176.094 0.404 0.000 1.121 70 V CA 2.072 64.664 62.300 0.486 0.000 1.142 70 V CB -0.618 31.552 31.823 0.578 0.000 0.730 70 V HN 0.709 nan 8.190 nan 0.000 0.503 71 D N 0.317 120.933 120.400 0.360 0.000 2.339 71 D HA 0.232 4.870 4.640 -0.002 0.000 0.217 71 D C 1.687 178.136 176.300 0.249 0.000 1.050 71 D CA 0.582 54.727 54.000 0.242 0.000 0.856 71 D CB 0.067 40.951 40.800 0.141 0.000 0.922 71 D HN 0.780 nan 8.370 nan 0.000 0.518 72 G N 0.303 109.297 108.800 0.325 0.000 2.179 72 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.260 72 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.260 72 G C 0.485 175.574 174.900 0.315 0.000 0.977 72 G CA 0.594 45.868 45.100 0.291 0.000 0.641 72 G HN 0.830 nan 8.290 nan 0.000 0.533 73 S N -0.367 115.561 115.700 0.379 0.000 2.608 73 S HA 0.648 5.117 4.470 -0.002 0.000 0.261 73 S C 0.579 175.531 174.600 0.588 0.000 1.314 73 S CA -0.362 58.066 58.200 0.380 0.000 0.992 73 S CB 1.154 64.543 63.200 0.314 0.000 0.935 73 S HN 0.565 nan 8.310 nan 0.000 0.564 74 R N 0.443 121.223 120.500 0.467 0.000 2.590 74 R HA 0.069 4.408 4.340 -0.002 0.000 0.274 74 R C -0.282 176.471 176.300 0.757 0.000 1.061 74 R CA -0.168 56.234 56.100 0.503 0.000 1.081 74 R CB 0.389 30.875 30.300 0.309 0.000 0.984 74 R HN 0.741 nan 8.270 nan 0.000 0.448 75 W N 5.949 127.511 121.300 0.437 0.000 2.072 75 W HA 0.068 4.727 4.660 -0.002 0.000 0.413 75 W C -0.355 176.380 176.519 0.361 0.000 0.865 75 W CA -0.226 57.339 57.345 0.367 0.000 1.579 75 W CB -0.121 29.412 29.460 0.123 0.000 1.720 75 W HN 0.773 nan 8.180 nan 0.000 0.301 76 N N 3.251 122.165 118.700 0.358 0.000 2.187 76 N HA 0.068 4.806 4.740 -0.002 0.000 0.212 76 N C -0.548 175.113 175.510 0.253 0.000 1.152 76 N CA -0.303 52.920 53.050 0.289 0.000 0.872 76 N CB 0.388 39.048 38.487 0.288 0.000 1.025 76 N HN 0.139 nan 8.380 nan 0.000 0.514 77 F N 1.084 120.994 119.950 -0.066 0.000 2.678 77 F HA 0.697 5.222 4.527 -0.002 0.000 0.308 77 F C -2.007 173.582 175.800 -0.352 0.000 1.118 77 F CA -0.525 57.405 58.000 -0.117 0.000 0.959 77 F CB 1.787 40.771 39.000 -0.027 0.000 1.305 77 F HN 0.039 nan 8.300 nan 0.000 0.443 78 A N 2.864 124.692 122.820 -1.653 0.000 2.601 78 A HA 0.643 4.962 4.320 -0.002 0.000 0.291 78 A C -2.620 173.748 177.584 -2.025 0.000 1.075 78 A CA -0.461 50.434 52.037 -1.903 0.000 0.671 78 A CB 1.141 19.603 19.000 -0.898 0.000 1.277 78 A HN 1.113 nan 8.150 nan 0.000 0.417 79 Y N 0.402 119.320 120.300 -2.304 0.000 2.512 79 Y HA 0.456 5.005 4.550 -0.002 0.000 0.326 79 Y C -1.365 174.093 175.900 -0.737 0.000 1.008 79 Y CA -1.634 55.758 58.100 -1.181 0.000 1.139 79 Y CB 0.095 38.109 38.460 -0.743 0.000 1.137 79 Y HN 0.646 nan 8.280 nan 0.000 0.630 80 W N 2.686 123.757 121.300 -0.382 0.000 2.181 80 W HA 0.515 5.174 4.660 -0.002 0.000 0.335 80 W C 0.663 177.097 176.519 -0.141 0.000 1.310 80 W CA -0.326 56.967 57.345 -0.088 0.000 1.226 80 W CB 0.705 30.149 29.460 -0.028 0.000 1.155 80 W HN 0.551 nan 8.180 nan 0.000 0.565 81 A N 2.860 125.845 122.820 0.276 0.000 2.524 81 A HA 0.406 4.725 4.320 -0.002 0.000 0.250 81 A C 1.272 178.814 177.584 -0.070 0.000 1.078 81 A CA 0.345 52.389 52.037 0.012 0.000 0.761 81 A CB 0.362 19.422 19.000 0.100 0.000 1.012 81 A HN 0.945 nan 8.150 nan 0.000 0.500 82 A N 2.605 125.266 122.820 -0.264 0.000 1.877 82 A HA -0.056 4.262 4.320 -0.002 0.000 0.216 82 A C 1.001 178.349 177.584 -0.394 0.000 1.186 82 A CA 1.093 52.904 52.037 -0.376 0.000 0.620 82 A CB -0.484 18.197 19.000 -0.532 0.000 0.822 82 A HN 0.830 nan 8.150 nan 0.000 0.443 83 H N 0.485 119.491 119.070 -0.107 0.000 2.685 83 H HA 0.484 5.038 4.556 -0.002 0.000 0.286 83 H C -0.380 174.944 175.328 -0.006 0.000 1.102 83 H CA 0.018 56.029 56.048 -0.062 0.000 1.254 83 H CB 0.175 29.897 29.762 -0.067 0.000 1.397 83 H HN 0.755 nan 8.280 nan 0.000 0.473 84 Q N 1.923 121.806 119.800 0.138 0.000 2.479 84 Q HA 0.466 4.804 4.340 -0.002 0.000 0.276 84 Q C -3.237 172.876 176.000 0.189 0.000 0.989 84 Q CA -2.047 53.858 55.803 0.169 0.000 0.864 84 Q CB 1.242 30.118 28.738 0.229 0.000 1.444 84 Q HN 0.163 nan 8.270 nan 0.000 0.388 85 P HA 0.024 nan 4.420 nan 0.000 0.267 85 P C -0.773 176.671 177.300 0.240 0.000 1.205 85 P CA -0.293 62.906 63.100 0.165 0.000 0.765 85 P CB 0.518 32.292 31.700 0.124 0.000 0.828 86 W N 2.049 123.331 121.300 -0.030 0.000 2.922 86 W HA 0.015 4.673 4.660 -0.002 0.000 0.260 86 W C 0.031 176.499 176.519 -0.085 0.000 1.088 86 W CA 0.170 57.470 57.345 -0.076 0.000 1.694 86 W CB -0.021 29.377 29.460 -0.103 0.000 1.064 86 W HN 0.336 nan 8.180 nan 0.000 0.611 87 S N 2.509 118.256 115.700 0.079 0.000 2.510 87 S HA 0.154 4.623 4.470 -0.002 0.000 0.279 87 S C 0.818 175.392 174.600 -0.043 0.000 1.284 87 S CA -0.029 58.147 58.200 -0.039 0.000 1.059 87 S CB 1.266 64.488 63.200 0.038 0.000 0.901 87 S HN 0.351 nan 8.310 nan 0.000 0.491 88 R N 1.568 122.016 120.500 -0.087 0.000 3.878 88 R HA -0.146 4.193 4.340 -0.002 0.000 0.330 88 R C 0.607 176.920 176.300 0.021 0.000 1.186 88 R CA 1.128 57.241 56.100 0.022 0.000 0.885 88 R CB -1.975 28.371 30.300 0.077 0.000 1.377 88 R HN 1.063 nan 8.270 nan 0.000 0.523 89 G N 0.047 108.737 108.800 -0.183 0.000 2.985 89 G HA2 0.403 4.362 3.960 -0.002 0.000 0.209 89 G HA3 0.403 4.362 3.960 -0.002 0.000 0.209 89 G C 0.737 175.274 174.900 -0.606 0.000 1.165 89 G CA 0.796 45.740 45.100 -0.260 0.000 0.776 89 G HN 1.033 nan 8.290 nan 0.000 0.541 90 G N -0.981 107.437 108.800 -0.637 0.000 2.539 90 G HA2 -0.109 3.850 3.960 -0.002 0.000 0.686 90 G HA3 -0.109 3.850 3.960 -0.002 0.000 0.686 90 G C -0.202 174.556 174.900 -0.236 0.000 1.258 90 G CA -0.549 44.233 45.100 -0.530 0.000 0.846 90 G HN 0.354 nan 8.290 nan 0.000 0.647 91 H N -1.027 117.847 119.070 -0.328 0.000 2.594 91 H HA 0.317 4.872 4.556 -0.002 0.000 0.279 91 H C 0.632 175.705 175.328 -0.424 0.000 1.042 91 H CA 0.198 56.013 56.048 -0.388 0.000 1.177 91 H CB 0.579 30.125 29.762 -0.359 0.000 1.524 91 H HN 0.486 nan 8.280 nan 0.000 0.537 92 c N 1.508 119.981 118.600 -0.212 0.000 2.454 92 c HA 0.500 5.068 4.570 -0.002 0.000 0.336 92 c C 0.387 174.560 174.090 0.139 0.000 1.189 92 c CA -0.692 55.450 56.329 -0.311 0.000 1.877 92 c CB 2.328 44.470 42.510 -0.613 0.000 2.348 92 c HN 0.067 nan 8.230 nan 0.000 0.508 93 V N 2.455 122.525 119.914 0.261 0.000 2.417 93 V HA 0.745 4.864 4.120 -0.002 0.000 0.291 93 V C 0.319 176.728 176.094 0.524 0.000 1.024 93 V CA -0.103 62.450 62.300 0.422 0.000 0.861 93 V CB 1.198 33.234 31.823 0.355 0.000 0.985 93 V HN 1.075 nan 8.190 nan 0.000 0.436 94 A N 4.835 127.894 122.820 0.398 0.000 2.356 94 A HA 0.929 5.248 4.320 -0.002 0.000 0.323 94 A C -1.036 176.627 177.584 0.132 0.000 1.119 94 A CA -0.674 51.507 52.037 0.239 0.000 0.790 94 A CB 1.590 20.593 19.000 0.005 0.000 1.273 94 A HN 0.896 nan 8.150 nan 0.000 0.452 95 L N 1.181 122.439 121.223 0.059 0.000 2.322 95 L HA 0.559 4.898 4.340 -0.002 0.000 0.281 95 L C -0.859 176.087 176.870 0.126 0.000 1.014 95 L CA -0.568 54.327 54.840 0.092 0.000 0.815 95 L CB 1.126 43.175 42.059 -0.017 0.000 1.247 95 L HN 0.716 nan 8.230 nan 0.000 0.421 96 C N 2.501 121.926 119.300 0.208 0.000 2.499 96 C HA 0.188 4.646 4.460 -0.002 0.000 0.386 96 C C 2.002 177.065 174.990 0.122 0.000 1.293 96 C CA 0.000 59.123 59.018 0.175 0.000 1.884 96 C CB 0.424 28.326 27.740 0.269 0.000 2.509 96 C HN 0.943 nan 8.230 nan 0.000 0.566 97 T N -0.819 113.781 114.554 0.077 0.000 3.025 97 T HA -0.045 4.304 4.350 -0.002 0.000 0.270 97 T C 0.777 175.509 174.700 0.054 0.000 1.126 97 T CA 1.421 63.547 62.100 0.042 0.000 1.105 97 T CB -0.271 68.613 68.868 0.028 0.000 0.884 97 T HN 0.904 nan 8.240 nan 0.000 0.522 98 R N -0.191 120.372 120.500 0.105 0.000 2.371 98 R HA 0.685 5.024 4.340 -0.002 0.000 0.312 98 R C 1.179 177.589 176.300 0.184 0.000 0.980 98 R CA -0.140 56.038 56.100 0.130 0.000 0.867 98 R CB -0.207 30.180 30.300 0.145 0.000 1.163 98 R HN 0.887 nan 8.270 nan 0.000 0.492 99 G N 0.195 109.040 108.800 0.076 0.000 2.258 99 G HA2 0.064 4.023 3.960 -0.002 0.000 0.233 99 G HA3 0.064 4.023 3.960 -0.002 0.000 0.233 99 G C 1.517 176.167 174.900 -0.417 0.000 1.006 99 G CA 1.044 46.035 45.100 -0.181 0.000 0.620 99 G HN 2.372 nan 8.290 nan 0.000 0.511 100 G N -1.119 107.619 108.800 -0.103 0.000 2.155 100 G HA2 -0.256 3.702 3.960 -0.002 0.000 0.257 100 G HA3 -0.256 3.702 3.960 -0.002 0.000 0.257 100 G C 0.424 175.480 174.900 0.260 0.000 0.983 100 G CA 0.912 46.046 45.100 0.056 0.000 0.676 100 G HN 1.492 nan 8.290 nan 0.000 0.528 101 Y N -0.885 119.629 120.300 0.357 0.000 2.480 101 Y HA 0.468 5.017 4.550 -0.002 0.000 0.338 101 Y C 0.822 176.992 175.900 0.451 0.000 1.220 101 Y CA -0.687 57.543 58.100 0.217 0.000 1.430 101 Y CB 0.387 38.882 38.460 0.058 0.000 1.311 101 Y HN 0.185 nan 8.280 nan 0.000 0.575 102 W N 2.854 124.290 121.300 0.227 0.000 2.449 102 W HA 0.660 5.319 4.660 -0.002 0.000 0.331 102 W C -0.240 176.536 176.519 0.427 0.000 1.119 102 W CA -1.584 55.879 57.345 0.196 0.000 1.240 102 W CB 0.663 30.023 29.460 -0.166 0.000 1.251 102 W HN 0.316 nan 8.180 nan 0.000 0.576 103 R N 1.453 122.349 120.500 0.660 0.000 2.673 103 R HA 0.478 4.817 4.340 -0.002 0.000 0.281 103 R C -0.197 176.429 176.300 0.543 0.000 0.991 103 R CA -1.354 55.107 56.100 0.601 0.000 0.896 103 R CB 2.753 33.272 30.300 0.365 0.000 1.201 103 R HN 0.378 nan 8.270 nan 0.000 0.457 104 R N 0.806 121.560 120.500 0.423 0.000 2.543 104 R HA 0.472 4.811 4.340 -0.002 0.000 0.277 104 R C -0.494 175.864 176.300 0.097 0.000 1.074 104 R CA 0.023 56.217 56.100 0.157 0.000 1.076 104 R CB 1.066 31.221 30.300 -0.241 0.000 0.993 104 R HN 0.602 nan 8.270 nan 0.000 0.459 105 A N 2.020 124.906 122.820 0.109 0.000 2.515 105 A HA 0.326 4.645 4.320 -0.002 0.000 0.298 105 A C -1.162 176.503 177.584 0.135 0.000 1.059 105 A CA -0.861 51.247 52.037 0.119 0.000 0.698 105 A CB 1.067 20.169 19.000 0.169 0.000 1.289 105 A HN 0.714 nan 8.150 nan 0.000 0.404 106 H N 1.208 120.414 119.070 0.225 0.000 2.975 106 H HA 0.022 4.577 4.556 -0.002 0.000 0.303 106 H C 1.131 176.648 175.328 0.314 0.000 1.023 106 H CA 0.350 56.511 56.048 0.188 0.000 1.473 106 H CB 0.767 30.601 29.762 0.119 0.000 1.498 106 H HN 0.798 nan 8.280 nan 0.000 0.549 107 c N 3.285 122.024 118.600 0.232 0.000 2.398 107 c HA -0.167 4.402 4.570 -0.002 0.000 0.282 107 c C 2.679 176.891 174.090 0.204 0.000 1.275 107 c CA 0.589 56.967 56.329 0.081 0.000 1.797 107 c CB -0.913 41.503 42.510 -0.156 0.000 1.991 107 c HN 0.707 nan 8.230 nan 0.000 0.505 108 L N -0.224 121.133 121.223 0.223 0.000 2.591 108 L HA 0.067 4.405 4.340 -0.002 0.000 0.228 108 L C 1.362 178.392 176.870 0.266 0.000 1.133 108 L CA 0.214 55.169 54.840 0.192 0.000 0.880 108 L CB -0.351 41.769 42.059 0.101 0.000 1.033 108 L HN 0.344 nan 8.230 nan 0.000 0.450 109 R N 1.082 121.816 120.500 0.390 0.000 2.641 109 R HA 0.222 4.561 4.340 -0.002 0.000 0.269 109 R C -0.110 176.416 176.300 0.377 0.000 1.074 109 R CA -0.181 56.105 56.100 0.310 0.000 1.133 109 R CB 0.524 30.962 30.300 0.230 0.000 1.029 109 R HN 0.130 nan 8.270 nan 0.000 0.488 110 R N 2.801 123.431 120.500 0.216 0.000 2.265 110 R HA 0.439 4.778 4.340 -0.002 0.000 0.328 110 R C -0.422 175.935 176.300 0.096 0.000 0.969 110 R CA -0.393 55.842 56.100 0.226 0.000 0.832 110 R CB 0.817 31.218 30.300 0.169 0.000 1.139 110 R HN 0.365 nan 8.270 nan 0.000 0.457 111 L N 3.586 124.846 121.223 0.062 0.000 2.359 111 L HA 0.590 4.929 4.340 -0.002 0.000 0.256 111 L C -2.425 174.551 176.870 0.177 0.000 1.026 111 L CA -2.692 52.081 54.840 -0.111 0.000 0.828 111 L CB 2.544 44.209 42.059 -0.656 0.000 1.406 111 L HN 0.281 nan 8.230 nan 0.000 0.413 112 P HA 0.319 nan 4.420 nan 0.000 0.277 112 P C -1.392 176.188 177.300 0.467 0.000 1.276 112 P CA -0.078 63.187 63.100 0.276 0.000 0.788 112 P CB 0.468 32.209 31.700 0.069 0.000 1.114 113 F N -2.863 117.144 119.950 0.096 0.000 2.713 113 F HA 0.600 5.126 4.527 -0.002 0.000 0.311 113 F C -1.665 174.165 175.800 0.050 0.000 1.141 113 F CA -1.377 56.701 58.000 0.129 0.000 0.939 113 F CB 0.472 39.610 39.000 0.229 0.000 1.325 113 F HN -0.056 nan 8.300 nan 0.000 0.453 114 I N 2.160 122.838 120.570 0.180 0.000 2.362 114 I HA 0.416 4.585 4.170 -0.002 0.000 0.289 114 I C -0.690 175.458 176.117 0.052 0.000 0.994 114 I CA -0.702 60.616 61.300 0.030 0.000 1.158 114 I CB 1.085 39.068 38.000 -0.028 0.000 1.315 114 I HN 0.708 nan 8.210 nan 0.000 0.451 115 c N 4.443 123.027 118.600 -0.027 0.000 2.411 115 c HA 0.671 5.239 4.570 -0.002 0.000 0.330 115 c C 0.754 174.841 174.090 -0.006 0.000 1.224 115 c CA -0.523 55.798 56.329 -0.013 0.000 1.770 115 c CB 1.364 43.820 42.510 -0.090 0.000 2.297 115 c HN 0.874 nan 8.230 nan 0.000 0.507 116 S N 1.736 117.439 115.700 0.006 0.000 2.593 116 S HA 0.879 5.347 4.470 -0.002 0.000 0.297 116 S C -0.971 173.657 174.600 0.048 0.000 1.112 116 S CA -0.453 57.738 58.200 -0.015 0.000 1.043 116 S CB 1.320 64.484 63.200 -0.060 0.000 1.054 116 S HN 0.947 nan 8.310 nan 0.000 0.516 117 Y N 0.000 120.282 120.300 -0.030 0.000 2.660 117 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 117 Y CA 0.000 58.089 58.100 -0.019 0.000 1.940 117 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 117 Y HN 0.000 nan 8.280 nan 0.000 0.758