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 2brs_1_B DATA FIRST_RESID 3 DATA SEQUENCE RYLLVRSLQT FSQAWFTcRR CYRGNLVSIH NFNINYRIQC SVSALNQGQV DATA SEQUENCE WIGGRITGSG RCRRFQWVDG SRWNFAYWAA HQPWSRGGHc VALCTRGGYW DATA SEQUENCE RRAHcLRRLP FIcSY 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.090 176.300 -0.351 0.000 0.893 3 R CA 0.000 55.827 56.100 -0.455 0.000 0.921 3 R CB 0.000 29.840 30.300 -0.767 0.000 0.687 4 Y N 1.045 121.239 120.300 -0.177 0.000 2.655 4 Y HA 0.884 5.435 4.550 0.001 0.000 0.336 4 Y C -1.590 174.288 175.900 -0.036 0.000 1.154 4 Y CA -1.597 56.450 58.100 -0.089 0.000 1.055 4 Y CB 1.341 39.731 38.460 -0.116 0.000 1.295 4 Y HN 0.427 nan 8.280 nan 0.000 0.465 5 L N 0.155 121.458 121.223 0.134 0.000 2.540 5 L HA 0.757 5.097 4.340 0.001 0.000 0.256 5 L C -1.875 174.942 176.870 -0.088 0.000 1.001 5 L CA -1.175 53.648 54.840 -0.029 0.000 0.843 5 L CB 1.579 43.521 42.059 -0.196 0.000 1.436 5 L HN 0.820 nan 8.230 nan 0.000 0.410 6 L N 1.656 122.813 121.223 -0.111 0.000 2.292 6 L HA 0.813 5.153 4.340 0.001 0.000 0.284 6 L C -0.884 175.816 176.870 -0.284 0.000 1.065 6 L CA -0.121 54.618 54.840 -0.168 0.000 0.806 6 L CB 1.620 43.625 42.059 -0.090 0.000 1.175 6 L HN 0.520 nan 8.230 nan 0.000 0.431 7 V N 6.547 126.183 119.914 -0.464 0.000 2.350 7 V HA 0.401 4.521 4.120 0.001 0.000 0.285 7 V C 0.971 176.824 176.094 -0.402 0.000 1.014 7 V CA -0.484 61.487 62.300 -0.549 0.000 0.831 7 V CB 1.014 32.145 31.823 -1.153 0.000 1.000 7 V HN 0.761 nan 8.190 nan 0.000 0.433 8 R N 1.619 122.012 120.500 -0.178 0.000 2.323 8 R HA 0.072 4.413 4.340 0.001 0.000 0.198 8 R C 1.132 177.432 176.300 0.000 0.000 0.988 8 R CA 0.123 56.179 56.100 -0.074 0.000 1.041 8 R CB 0.220 30.497 30.300 -0.039 0.000 0.926 8 R HN 0.609 nan 8.270 nan 0.000 0.476 9 S N 0.565 116.281 115.700 0.026 0.000 2.565 9 S HA 0.221 4.691 4.470 0.001 0.000 0.276 9 S C 0.040 174.806 174.600 0.276 0.000 1.326 9 S CA -0.601 57.693 58.200 0.157 0.000 1.045 9 S CB 0.500 63.833 63.200 0.221 0.000 0.918 9 S HN 0.151 nan 8.310 nan 0.000 0.505 10 L N 5.015 126.369 121.223 0.218 0.000 2.260 10 L HA 0.449 4.789 4.340 0.001 0.000 0.289 10 L C 0.350 177.365 176.870 0.242 0.000 1.057 10 L CA -0.176 54.795 54.840 0.219 0.000 0.811 10 L CB 0.648 42.787 42.059 0.133 0.000 1.184 10 L HN 0.700 nan 8.230 nan 0.000 0.429 11 Q N 1.081 121.055 119.800 0.290 0.000 2.501 11 Q HA 0.413 4.753 4.340 0.001 0.000 0.288 11 Q C -0.459 175.727 176.000 0.311 0.000 1.051 11 Q CA -0.884 55.049 55.803 0.218 0.000 0.788 11 Q CB 2.720 31.517 28.738 0.098 0.000 1.469 11 Q HN 0.684 nan 8.270 nan 0.000 0.416 12 T N -2.154 112.538 114.554 0.231 0.000 2.788 12 T HA 0.196 4.546 4.350 0.001 0.000 0.287 12 T C 0.740 175.479 174.700 0.066 0.000 1.007 12 T CA -0.435 61.842 62.100 0.296 0.000 1.005 12 T CB 0.347 69.311 68.868 0.160 0.000 1.012 12 T HN 0.546 nan 8.240 nan 0.000 0.530 13 F N 0.990 120.714 119.950 -0.377 0.000 2.065 13 F HA -0.134 4.393 4.527 0.001 0.000 0.298 13 F C 2.929 178.512 175.800 -0.362 0.000 1.112 13 F CA 2.424 59.907 58.000 -0.862 0.000 1.212 13 F CB -0.780 37.624 39.000 -0.993 0.000 0.975 13 F HN 0.682 nan 8.300 nan 0.000 0.476 14 S N -0.420 115.281 115.700 0.001 0.000 2.370 14 S HA -0.267 4.204 4.470 0.001 0.000 0.226 14 S C 1.965 176.601 174.600 0.060 0.000 1.033 14 S CA 1.785 59.996 58.200 0.018 0.000 1.011 14 S CB -0.450 62.744 63.200 -0.011 0.000 0.852 14 S HN 0.651 nan 8.310 nan 0.000 0.457 15 Q N 0.449 120.254 119.800 0.008 0.000 2.050 15 Q HA -0.024 4.317 4.340 0.001 0.000 0.202 15 Q C 2.621 178.618 176.000 -0.005 0.000 0.980 15 Q CA 1.485 57.318 55.803 0.050 0.000 0.840 15 Q CB -0.470 28.291 28.738 0.038 0.000 0.898 15 Q HN 0.702 nan 8.270 nan 0.000 0.424 16 A N 0.592 123.229 122.820 -0.305 0.000 1.940 16 A HA -0.218 4.103 4.320 0.001 0.000 0.219 16 A C 1.748 179.128 177.584 -0.340 0.000 1.176 16 A CA 1.372 52.948 52.037 -0.768 0.000 0.631 16 A CB -1.123 17.095 19.000 -1.304 0.000 0.814 16 A HN 0.670 nan 8.150 nan 0.000 0.446 17 W N -0.259 120.791 121.300 -0.417 0.000 2.318 17 W HA -0.265 4.395 4.660 0.001 0.000 0.313 17 W C 1.811 178.321 176.519 -0.016 0.000 1.221 17 W CA 2.207 59.407 57.345 -0.243 0.000 1.266 17 W CB -0.544 28.787 29.460 -0.215 0.000 1.150 17 W HN 0.343 nan 8.180 nan 0.000 0.496 18 F N 1.244 121.228 119.950 0.057 0.000 2.113 18 F HA -0.166 4.361 4.527 0.001 0.000 0.297 18 F C 2.457 178.180 175.800 -0.128 0.000 1.103 18 F CA 2.582 60.529 58.000 -0.089 0.000 1.248 18 F CB -0.981 38.109 39.000 0.149 0.000 0.999 18 F HN -0.250 nan 8.300 nan 0.000 0.475 19 T N -0.385 114.193 114.554 0.039 0.000 2.720 19 T HA -0.237 4.114 4.350 0.001 0.000 0.268 19 T C 2.208 176.945 174.700 0.062 0.000 1.037 19 T CA 1.628 63.756 62.100 0.046 0.000 1.144 19 T CB -1.076 67.976 68.868 0.307 0.000 0.864 19 T HN 0.401 nan 8.240 nan 0.000 0.444 20 c N 1.222 119.882 118.600 0.099 0.000 2.429 20 c HA -0.016 4.554 4.570 0.001 0.000 0.277 20 c C 2.915 176.985 174.090 -0.033 0.000 1.262 20 c CA 0.467 56.886 56.329 0.151 0.000 1.733 20 c CB -0.939 41.608 42.510 0.060 0.000 2.010 20 c HN 0.535 nan 8.230 nan 0.000 0.483 21 R N 0.129 120.453 120.500 -0.293 0.000 2.073 21 R HA -0.029 4.312 4.340 0.001 0.000 0.229 21 R C 2.426 178.513 176.300 -0.355 0.000 1.120 21 R CA 0.889 56.774 56.100 -0.358 0.000 0.967 21 R CB -0.196 29.757 30.300 -0.578 0.000 0.862 21 R HN 0.476 nan 8.270 nan 0.000 0.436 22 R N 0.000 120.195 120.500 -0.509 0.000 2.080 22 R HA 0.041 4.381 4.340 0.001 0.000 0.222 22 R C 2.220 178.294 176.300 -0.377 0.000 1.107 22 R CA 0.896 56.695 56.100 -0.501 0.000 0.980 22 R CB -0.813 29.001 30.300 -0.810 0.000 0.879 22 R HN 0.239 nan 8.270 nan 0.000 0.439 23 C N -0.554 118.502 119.300 -0.408 0.000 2.485 23 C HA 0.067 4.528 4.460 0.001 0.000 0.277 23 C C 1.533 176.035 174.990 -0.813 0.000 1.376 23 C CA 0.188 58.836 59.018 -0.616 0.000 1.759 23 C CB -0.690 26.583 27.740 -0.779 0.000 1.970 23 C HN 0.423 nan 8.230 nan 0.000 0.509 24 Y N -1.383 118.825 120.300 -0.154 0.000 2.527 24 Y HA 0.317 4.867 4.550 0.001 0.000 0.247 24 Y C 1.154 176.982 175.900 -0.119 0.000 1.138 24 Y CA -0.424 57.578 58.100 -0.164 0.000 1.228 24 Y CB -0.196 38.173 38.460 -0.151 0.000 1.252 24 Y HN 0.006 nan 8.280 nan 0.000 0.531 25 R N 0.776 121.258 120.500 -0.030 0.000 3.525 25 R HA -0.166 4.174 4.340 0.001 0.000 0.276 25 R C 0.346 176.663 176.300 0.027 0.000 1.116 25 R CA 0.636 56.718 56.100 -0.030 0.000 0.745 25 R CB -1.344 28.946 30.300 -0.017 0.000 1.185 25 R HN 0.645 nan 8.270 nan 0.000 0.454 26 G N -0.905 107.916 108.800 0.034 0.000 3.195 26 G HA2 0.596 4.556 3.960 0.001 0.000 0.217 26 G HA3 0.596 4.556 3.960 0.001 0.000 0.217 26 G C -0.977 173.904 174.900 -0.032 0.000 1.166 26 G CA -0.444 44.685 45.100 0.049 0.000 0.812 26 G HN 0.221 nan 8.290 nan 0.000 0.617 27 N N -1.867 116.830 118.700 -0.006 0.000 2.708 27 N HA 0.425 5.166 4.740 0.001 0.000 0.257 27 N C -1.004 174.514 175.510 0.013 0.000 1.373 27 N CA -0.796 52.231 53.050 -0.038 0.000 0.843 27 N CB 2.448 40.937 38.487 0.003 0.000 1.503 27 N HN 0.314 nan 8.380 nan 0.000 0.504 28 L N 1.312 122.549 121.223 0.024 0.000 2.485 28 L HA 0.117 4.458 4.340 0.001 0.000 0.275 28 L C 0.403 177.304 176.870 0.051 0.000 1.207 28 L CA -0.068 54.812 54.840 0.066 0.000 0.855 28 L CB 0.428 42.511 42.059 0.039 0.000 1.114 28 L HN 0.321 nan 8.230 nan 0.000 0.485 29 V N 3.496 123.413 119.914 0.005 0.000 2.872 29 V HA 0.125 4.246 4.120 0.001 0.000 0.307 29 V C 0.430 176.330 176.094 -0.323 0.000 1.072 29 V CA 0.025 62.248 62.300 -0.127 0.000 1.148 29 V CB 1.557 33.284 31.823 -0.160 0.000 0.954 29 V HN 0.928 nan 8.190 nan 0.000 0.490 30 S N 6.868 122.195 115.700 -0.622 0.000 2.503 30 S HA 0.744 5.214 4.470 0.001 0.000 0.301 30 S C -0.888 172.986 174.600 -1.209 0.000 1.087 30 S CA -0.820 56.433 58.200 -1.578 0.000 1.042 30 S CB 1.584 63.870 63.200 -1.523 0.000 1.043 30 S HN 0.576 nan 8.310 nan 0.000 0.489 31 I N 2.931 122.711 120.570 -1.316 0.000 2.418 31 I HA 0.364 4.534 4.170 0.001 0.000 0.287 31 I C 0.140 175.940 176.117 -0.529 0.000 1.008 31 I CA -0.695 60.259 61.300 -0.576 0.000 1.104 31 I CB 1.579 39.540 38.000 -0.066 0.000 1.264 31 I HN 0.821 nan 8.210 nan 0.000 0.438 32 H N 4.319 123.271 119.070 -0.196 0.000 2.672 32 H HA 0.267 4.823 4.556 0.001 0.000 0.277 32 H C -0.685 174.441 175.328 -0.335 0.000 1.074 32 H CA -0.174 55.813 56.048 -0.102 0.000 1.173 32 H CB 0.431 30.143 29.762 -0.083 0.000 1.558 32 H HN 0.752 nan 8.280 nan 0.000 0.539 33 N N -1.824 116.375 118.700 -0.834 0.000 3.043 33 N HA -0.058 4.683 4.740 0.001 0.000 0.243 33 N C -0.300 174.468 175.510 -1.237 0.000 1.347 33 N CA -0.766 51.629 53.050 -1.092 0.000 0.896 33 N CB 0.068 38.344 38.487 -0.352 0.000 1.501 33 N HN -0.182 nan 8.380 nan 0.000 0.504 34 F N 0.843 120.216 119.950 -0.962 0.000 2.269 34 F HA -0.040 4.487 4.527 0.001 0.000 0.301 34 F C 1.941 177.566 175.800 -0.291 0.000 1.082 34 F CA 1.601 59.314 58.000 -0.478 0.000 1.360 34 F CB -0.035 38.841 39.000 -0.206 0.000 1.041 34 F HN 0.752 nan 8.300 nan 0.000 0.512 35 N N 0.992 119.627 118.700 -0.109 0.000 2.080 35 N HA -0.197 4.543 4.740 0.001 0.000 0.189 35 N C 1.887 177.322 175.510 -0.124 0.000 1.036 35 N CA 1.878 54.894 53.050 -0.057 0.000 0.846 35 N CB -0.210 38.260 38.487 -0.028 0.000 1.015 35 N HN 0.226 nan 8.380 nan 0.000 0.423 36 I N 1.643 122.101 120.570 -0.188 0.000 2.286 36 I HA -0.185 3.986 4.170 0.001 0.000 0.248 36 I C 2.163 178.121 176.117 -0.265 0.000 1.115 36 I CA 0.916 62.101 61.300 -0.191 0.000 1.392 36 I CB -1.719 36.161 38.000 -0.199 0.000 1.065 36 I HN 0.277 nan 8.210 nan 0.000 0.418 37 N N 0.669 119.169 118.700 -0.333 0.000 2.069 37 N HA -0.286 4.454 4.740 0.001 0.000 0.191 37 N C 2.067 177.378 175.510 -0.332 0.000 1.031 37 N CA 1.476 54.349 53.050 -0.296 0.000 0.852 37 N CB -0.358 37.928 38.487 -0.335 0.000 1.018 37 N HN 0.278 nan 8.380 nan 0.000 0.423 38 Y N 1.135 121.076 120.300 -0.597 0.000 2.181 38 Y HA -0.057 4.493 4.550 0.001 0.000 0.288 38 Y C 2.160 177.909 175.900 -0.252 0.000 1.146 38 Y CA 1.530 59.341 58.100 -0.482 0.000 1.164 38 Y CB -0.185 37.980 38.460 -0.492 0.000 0.982 38 Y HN 0.028 nan 8.280 nan 0.000 0.515 39 R N -0.093 120.276 120.500 -0.219 0.000 2.081 39 R HA -0.145 4.195 4.340 0.001 0.000 0.235 39 R C 2.330 178.498 176.300 -0.220 0.000 1.131 39 R CA 2.006 57.988 56.100 -0.197 0.000 0.960 39 R CB -0.479 29.798 30.300 -0.037 0.000 0.856 39 R HN 0.386 nan 8.270 nan 0.000 0.436 40 I N 0.795 121.175 120.570 -0.316 0.000 2.226 40 I HA -0.324 3.847 4.170 0.001 0.000 0.245 40 I C 2.857 178.819 176.117 -0.257 0.000 1.100 40 I CA 1.294 62.347 61.300 -0.413 0.000 1.374 40 I CB -0.390 37.279 38.000 -0.552 0.000 1.057 40 I HN 0.335 nan 8.210 nan 0.000 0.413 41 Q N 0.533 120.176 119.800 -0.263 0.000 2.077 41 Q HA -0.272 4.068 4.340 0.001 0.000 0.206 41 Q C 2.532 178.392 176.000 -0.234 0.000 0.989 41 Q CA 2.506 58.179 55.803 -0.217 0.000 0.853 41 Q CB -0.157 28.439 28.738 -0.237 0.000 0.907 41 Q HN 0.566 nan 8.270 nan 0.000 0.418 42 C N 0.237 119.319 119.300 -0.363 0.000 2.429 42 C HA -0.058 4.403 4.460 0.001 0.000 0.277 42 C C 2.920 177.821 174.990 -0.148 0.000 1.262 42 C CA 1.014 59.855 59.018 -0.296 0.000 1.733 42 C CB -0.990 26.514 27.740 -0.393 0.000 2.010 42 C HN 0.556 nan 8.230 nan 0.000 0.483 43 S N 0.803 116.439 115.700 -0.107 0.000 2.442 43 S HA -0.107 4.363 4.470 0.001 0.000 0.236 43 S C 1.567 176.149 174.600 -0.031 0.000 1.007 43 S CA 1.597 59.781 58.200 -0.025 0.000 0.965 43 S CB -0.247 63.010 63.200 0.095 0.000 0.773 43 S HN 0.712 nan 8.310 nan 0.000 0.504 44 V N -0.110 119.770 119.914 -0.057 0.000 3.483 44 V HA 0.262 4.382 4.120 0.001 0.000 0.301 44 V C 1.650 177.724 176.094 -0.033 0.000 1.389 44 V CA 0.478 62.753 62.300 -0.042 0.000 1.101 44 V CB -0.289 31.507 31.823 -0.044 0.000 0.971 44 V HN 0.423 nan 8.190 nan 0.000 0.434 45 S N 1.322 116.997 115.700 -0.043 0.000 2.442 45 S HA -0.025 4.445 4.470 0.001 0.000 0.236 45 S C 1.957 176.549 174.600 -0.012 0.000 1.007 45 S CA 1.353 59.538 58.200 -0.025 0.000 0.965 45 S CB -0.325 62.854 63.200 -0.035 0.000 0.773 45 S HN 1.041 nan 8.310 nan 0.000 0.504 46 A N 1.863 124.673 122.820 -0.018 0.000 1.897 46 A HA 0.318 4.639 4.320 0.001 0.000 0.215 46 A C 1.108 178.687 177.584 -0.008 0.000 1.181 46 A CA 0.241 52.270 52.037 -0.012 0.000 0.620 46 A CB -0.787 18.203 19.000 -0.017 0.000 0.821 46 A HN 0.547 nan 8.150 nan 0.000 0.443 47 L N 1.466 122.683 121.223 -0.011 0.000 2.653 47 L HA -0.118 4.222 4.340 0.001 0.000 0.288 47 L C 0.648 177.519 176.870 0.001 0.000 1.243 47 L CA -0.354 54.481 54.840 -0.008 0.000 0.906 47 L CB 0.113 42.166 42.059 -0.011 0.000 1.154 47 L HN 0.390 nan 8.230 nan 0.000 0.498 48 N N 1.606 120.307 118.700 0.002 0.000 2.461 48 N HA -0.029 4.712 4.740 0.001 0.000 0.188 48 N C 0.224 175.740 175.510 0.010 0.000 1.134 48 N CA 0.232 53.286 53.050 0.008 0.000 0.878 48 N CB 0.173 38.665 38.487 0.008 0.000 0.972 48 N HN 0.584 nan 8.380 nan 0.000 0.456 49 Q N -0.806 118.998 119.800 0.006 0.000 2.237 49 Q HA 0.499 4.839 4.340 0.001 0.000 0.219 49 Q C 1.480 177.486 176.000 0.010 0.000 0.999 49 Q CA -0.174 55.631 55.803 0.004 0.000 0.959 49 Q CB 0.405 29.139 28.738 -0.006 0.000 1.173 49 Q HN 0.131 nan 8.270 nan 0.000 0.527 50 G N -0.781 108.025 108.800 0.010 0.000 2.887 50 G HA2 0.111 4.072 3.960 0.001 0.000 0.211 50 G HA3 0.111 4.072 3.960 0.001 0.000 0.211 50 G C -0.370 174.547 174.900 0.029 0.000 1.152 50 G CA 0.151 45.268 45.100 0.027 0.000 0.769 50 G HN 0.475 nan 8.290 nan 0.000 0.541 51 Q N -0.973 118.823 119.800 -0.008 0.000 2.578 51 Q HA 0.546 4.887 4.340 0.001 0.000 0.284 51 Q C -1.537 174.416 176.000 -0.078 0.000 0.960 51 Q CA -1.093 54.696 55.803 -0.023 0.000 0.809 51 Q CB 1.971 30.691 28.738 -0.030 0.000 1.462 51 Q HN 0.295 nan 8.270 nan 0.000 0.392 52 V N -2.846 117.036 119.914 -0.054 0.000 3.040 52 V HA 0.705 4.825 4.120 0.001 0.000 0.312 52 V C -1.197 174.933 176.094 0.060 0.000 1.115 52 V CA -0.997 61.289 62.300 -0.024 0.000 0.998 52 V CB 1.647 33.497 31.823 0.045 0.000 1.042 52 V HN 0.887 nan 8.190 nan 0.000 0.433 53 W N 2.341 123.745 121.300 0.173 0.000 2.218 53 W HA 0.719 5.379 4.660 0.001 0.000 0.326 53 W C 0.306 176.899 176.519 0.123 0.000 1.276 53 W CA -0.500 56.946 57.345 0.167 0.000 1.210 53 W CB 1.225 30.770 29.460 0.143 0.000 1.143 53 W HN 0.808 nan 8.180 nan 0.000 0.563 54 I N -0.765 120.064 120.570 0.430 0.000 3.294 54 I HA 0.719 4.889 4.170 0.001 0.000 0.311 54 I C 0.991 177.321 176.117 0.356 0.000 1.111 54 I CA -1.309 60.135 61.300 0.239 0.000 0.976 54 I CB 1.404 39.424 38.000 0.032 0.000 1.260 54 I HN 0.532 nan 8.210 nan 0.000 0.474 55 G N 1.002 110.041 108.800 0.399 0.000 3.234 55 G HA2 0.360 4.320 3.960 0.001 0.000 0.221 55 G HA3 0.360 4.320 3.960 0.001 0.000 0.221 55 G C 0.414 175.769 174.900 0.758 0.000 1.229 55 G CA 0.105 45.537 45.100 0.553 0.000 0.909 55 G HN 0.923 nan 8.290 nan 0.000 0.510 56 G N -0.329 108.801 108.800 0.549 0.000 2.400 56 G HA2 0.592 4.552 3.960 0.001 0.000 0.301 56 G HA3 0.592 4.552 3.960 0.001 0.000 0.301 56 G C -0.570 174.348 174.900 0.030 0.000 1.154 56 G CA -0.808 44.427 45.100 0.224 0.000 0.852 56 G HN 0.401 nan 8.290 nan 0.000 0.511 57 R N 1.250 121.641 120.500 -0.182 0.000 2.604 57 R HA 0.421 4.762 4.340 0.001 0.000 0.270 57 R C -1.269 174.737 176.300 -0.491 0.000 1.052 57 R CA -0.770 55.093 56.100 -0.394 0.000 0.902 57 R CB 1.515 31.576 30.300 -0.398 0.000 1.233 57 R HN 0.436 nan 8.270 nan 0.000 0.455 58 I N 4.422 124.659 120.570 -0.555 0.000 2.307 58 I HA 0.263 4.433 4.170 0.001 0.000 0.289 58 I C 0.457 176.392 176.117 -0.305 0.000 1.021 58 I CA -0.456 60.464 61.300 -0.634 0.000 1.224 58 I CB 1.553 39.025 38.000 -0.880 0.000 1.376 58 I HN 0.734 nan 8.210 nan 0.000 0.470 59 T N 2.220 116.635 114.554 -0.232 0.000 2.922 59 T HA 0.933 5.283 4.350 0.001 0.000 0.281 59 T C 0.158 174.805 174.700 -0.088 0.000 1.005 59 T CA -0.418 61.600 62.100 -0.137 0.000 0.982 59 T CB 2.048 70.843 68.868 -0.120 0.000 1.158 59 T HN 1.003 nan 8.240 nan 0.000 0.566 60 G N -0.189 108.567 108.800 -0.073 0.000 2.539 60 G HA2 0.344 4.305 3.960 0.001 0.000 0.686 60 G HA3 0.344 4.305 3.960 0.001 0.000 0.686 60 G C -0.820 174.051 174.900 -0.048 0.000 1.258 60 G CA -0.469 44.601 45.100 -0.050 0.000 0.846 60 G HN 1.040 nan 8.290 nan 0.000 0.647 61 S N 0.079 115.757 115.700 -0.038 0.000 2.542 61 S HA 0.967 5.438 4.470 0.001 0.000 0.293 61 S C 0.952 175.538 174.600 -0.024 0.000 1.089 61 S CA 0.850 59.028 58.200 -0.036 0.000 0.961 61 S CB 1.392 64.569 63.200 -0.038 0.000 1.062 61 S HN 2.744 nan 8.310 nan 0.000 0.483 62 G N 2.673 111.460 108.800 -0.022 0.000 2.527 62 G HA2 -0.269 3.691 3.960 0.001 0.000 0.268 62 G HA3 -0.269 3.691 3.960 0.001 0.000 0.268 62 G C 0.488 175.381 174.900 -0.011 0.000 1.175 62 G CA 0.359 45.450 45.100 -0.015 0.000 0.962 62 G HN 0.668 nan 8.290 nan 0.000 0.560 63 R N -0.864 119.632 120.500 -0.007 0.000 2.090 63 R HA 0.198 4.538 4.340 0.001 0.000 0.219 63 R C 1.715 178.015 176.300 -0.000 0.000 1.100 63 R CA 0.881 56.979 56.100 -0.003 0.000 0.991 63 R CB -0.397 29.901 30.300 -0.002 0.000 0.893 63 R HN 0.550 nan 8.270 nan 0.000 0.443 64 C N 2.598 121.897 119.300 -0.001 0.000 2.576 64 C HA 0.276 4.736 4.460 0.001 0.000 0.401 64 C C 0.396 175.388 174.990 0.002 0.000 1.314 64 C CA -0.350 58.669 59.018 0.002 0.000 1.855 64 C CB -0.359 27.382 27.740 0.001 0.000 2.537 64 C HN 0.340 nan 8.230 nan 0.000 0.578 65 R N 3.221 123.730 120.500 0.014 0.000 3.315 65 R HA 0.710 5.050 4.340 0.001 0.000 0.239 65 R C -1.110 175.214 176.300 0.040 0.000 1.532 65 R CA -0.734 55.377 56.100 0.019 0.000 1.033 65 R CB 1.151 31.470 30.300 0.032 0.000 1.586 65 R HN 0.901 nan 8.270 nan 0.000 0.512 66 R N -0.243 120.300 120.500 0.072 0.000 2.858 66 R HA 0.337 4.677 4.340 0.001 0.000 0.252 66 R C -1.735 174.624 176.300 0.098 0.000 1.063 66 R CA -0.680 55.477 56.100 0.093 0.000 0.955 66 R CB 0.185 30.496 30.300 0.018 0.000 1.259 66 R HN 0.192 nan 8.270 nan 0.000 0.477 67 F N 1.896 121.568 119.950 -0.463 0.000 2.404 67 F HA 0.477 5.004 4.527 0.001 0.000 0.354 67 F C 0.237 175.581 175.800 -0.759 0.000 1.122 67 F CA -0.467 57.016 58.000 -0.861 0.000 1.080 67 F CB 1.964 40.044 39.000 -1.534 0.000 1.131 67 F HN 0.415 nan 8.300 nan 0.000 0.471 68 Q N 1.795 121.366 119.800 -0.382 0.000 2.484 68 Q HA 0.459 4.800 4.340 0.001 0.000 0.285 68 Q C -1.660 174.422 176.000 0.136 0.000 1.097 68 Q CA -0.973 54.817 55.803 -0.022 0.000 0.802 68 Q CB 2.651 31.427 28.738 0.063 0.000 1.444 68 Q HN 0.619 nan 8.270 nan 0.000 0.429 69 W N 0.835 122.404 121.300 0.450 0.000 2.478 69 W HA 0.301 4.962 4.660 0.001 0.000 0.318 69 W C 1.330 178.027 176.519 0.297 0.000 1.062 69 W CA -0.800 56.782 57.345 0.394 0.000 1.210 69 W CB 1.478 31.149 29.460 0.352 0.000 1.325 69 W HN 0.585 nan 8.180 nan 0.000 0.496 70 V N -0.311 119.951 119.914 0.580 0.000 2.867 70 V HA -0.242 3.878 4.120 0.001 0.000 0.260 70 V C 1.292 177.620 176.094 0.391 0.000 1.099 70 V CA 2.137 64.716 62.300 0.466 0.000 1.122 70 V CB -0.519 31.628 31.823 0.539 0.000 0.708 70 V HN 0.699 nan 8.190 nan 0.000 0.490 71 D N 0.212 120.823 120.400 0.353 0.000 2.328 71 D HA 0.232 4.873 4.640 0.001 0.000 0.226 71 D C 1.684 178.124 176.300 0.234 0.000 1.066 71 D CA 0.533 54.672 54.000 0.231 0.000 0.861 71 D CB 0.022 40.902 40.800 0.133 0.000 0.912 71 D HN 0.794 nan 8.370 nan 0.000 0.521 72 G N 0.381 109.366 108.800 0.308 0.000 2.212 72 G HA2 -0.339 3.622 3.960 0.001 0.000 0.266 72 G HA3 -0.339 3.622 3.960 0.001 0.000 0.266 72 G C 0.567 175.645 174.900 0.296 0.000 0.978 72 G CA 0.711 45.976 45.100 0.275 0.000 0.632 72 G HN 0.837 nan 8.290 nan 0.000 0.537 73 S N 0.068 115.967 115.700 0.332 0.000 2.596 73 S HA 0.551 5.021 4.470 0.001 0.000 0.260 73 S C 0.735 175.663 174.600 0.546 0.000 1.336 73 S CA 0.261 58.657 58.200 0.327 0.000 0.993 73 S CB 0.800 64.151 63.200 0.253 0.000 0.923 73 S HN 1.157 nan 8.310 nan 0.000 0.567 74 R N 0.241 121.023 120.500 0.471 0.000 2.490 74 R HA 0.194 4.535 4.340 0.001 0.000 0.278 74 R C -0.534 176.251 176.300 0.808 0.000 1.069 74 R CA -0.745 55.675 56.100 0.534 0.000 1.080 74 R CB 0.479 30.973 30.300 0.323 0.000 1.030 74 R HN 0.828 nan 8.270 nan 0.000 0.491 75 W N 5.700 127.302 121.300 0.503 0.000 1.912 75 W HA 0.075 4.735 4.660 0.001 0.000 0.399 75 W C -0.753 176.003 176.519 0.396 0.000 0.800 75 W CA -0.664 56.959 57.345 0.463 0.000 1.593 75 W CB 0.085 29.656 29.460 0.185 0.000 1.769 75 W HN 0.889 nan 8.180 nan 0.000 0.281 76 N N 2.789 121.742 118.700 0.421 0.000 2.187 76 N HA 0.104 4.844 4.740 0.001 0.000 0.212 76 N C -0.910 174.778 175.510 0.297 0.000 1.152 76 N CA -0.108 53.141 53.050 0.332 0.000 0.872 76 N CB -0.096 38.581 38.487 0.316 0.000 1.025 76 N HN 0.111 nan 8.380 nan 0.000 0.514 77 F N 0.117 120.065 119.950 -0.004 0.000 2.665 77 F HA 0.731 5.259 4.527 0.001 0.000 0.308 77 F C -1.891 173.756 175.800 -0.255 0.000 1.112 77 F CA -0.759 57.204 58.000 -0.061 0.000 0.972 77 F CB 1.277 40.280 39.000 0.004 0.000 1.295 77 F HN 0.107 nan 8.300 nan 0.000 0.440 78 A N 3.248 125.186 122.820 -1.471 0.000 2.610 78 A HA 0.691 5.011 4.320 0.001 0.000 0.291 78 A C -2.585 173.907 177.584 -1.821 0.000 1.086 78 A CA -0.495 50.532 52.037 -1.683 0.000 0.677 78 A CB 1.291 19.856 19.000 -0.725 0.000 1.278 78 A HN 1.048 nan 8.150 nan 0.000 0.414 79 Y N 0.328 119.305 120.300 -2.205 0.000 2.529 79 Y HA 0.444 4.994 4.550 0.001 0.000 0.319 79 Y C -1.414 174.054 175.900 -0.720 0.000 1.063 79 Y CA -1.328 56.074 58.100 -1.164 0.000 1.178 79 Y CB 0.196 38.152 38.460 -0.840 0.000 1.123 79 Y HN 0.665 nan 8.280 nan 0.000 0.625 80 W N 2.885 123.959 121.300 -0.377 0.000 2.190 80 W HA 0.549 5.210 4.660 0.001 0.000 0.330 80 W C 0.665 177.137 176.519 -0.080 0.000 1.299 80 W CA -0.385 56.923 57.345 -0.062 0.000 1.215 80 W CB 0.717 30.169 29.460 -0.014 0.000 1.147 80 W HN 0.558 nan 8.180 nan 0.000 0.563 81 A N 2.454 125.488 122.820 0.357 0.000 2.511 81 A HA 0.407 4.727 4.320 0.001 0.000 0.242 81 A C 1.224 178.794 177.584 -0.022 0.000 1.069 81 A CA 0.353 52.449 52.037 0.098 0.000 0.763 81 A CB 0.448 19.535 19.000 0.146 0.000 1.001 81 A HN 0.948 nan 8.150 nan 0.000 0.498 82 A N 1.927 124.631 122.820 -0.193 0.000 1.968 82 A HA 0.047 4.367 4.320 0.001 0.000 0.217 82 A C 0.766 178.082 177.584 -0.447 0.000 1.169 82 A CA 1.266 53.096 52.037 -0.344 0.000 0.638 82 A CB -0.469 18.264 19.000 -0.446 0.000 0.812 82 A HN 0.891 nan 8.150 nan 0.000 0.446 83 H N -0.220 118.800 119.070 -0.084 0.000 2.638 83 H HA 0.540 5.096 4.556 0.001 0.000 0.303 83 H C -0.333 174.999 175.328 0.006 0.000 1.034 83 H CA -0.207 55.812 56.048 -0.048 0.000 1.225 83 H CB 0.572 30.303 29.762 -0.052 0.000 1.394 83 H HN 0.641 nan 8.280 nan 0.000 0.477 84 Q N 1.657 121.531 119.800 0.123 0.000 2.633 84 Q HA 0.477 4.818 4.340 0.001 0.000 0.289 84 Q C -3.086 173.016 176.000 0.171 0.000 0.940 84 Q CA -2.290 53.608 55.803 0.158 0.000 0.785 84 Q CB 1.007 29.875 28.738 0.217 0.000 1.467 84 Q HN 0.246 nan 8.270 nan 0.000 0.401 85 P HA 0.074 nan 4.420 nan 0.000 0.271 85 P C -0.857 176.570 177.300 0.211 0.000 1.220 85 P CA -0.317 62.871 63.100 0.147 0.000 0.768 85 P CB 0.562 32.327 31.700 0.107 0.000 0.848 86 W N 1.820 123.081 121.300 -0.066 0.000 3.539 86 W HA 0.086 4.746 4.660 0.001 0.000 0.233 86 W C 0.420 176.858 176.519 -0.136 0.000 0.900 86 W CA -0.084 57.186 57.345 -0.125 0.000 2.360 86 W CB -0.142 29.235 29.460 -0.139 0.000 1.171 86 W HN 0.209 nan 8.180 nan 0.000 0.627 87 S N 2.004 117.697 115.700 -0.011 0.000 2.516 87 S HA 0.078 4.548 4.470 0.001 0.000 0.282 87 S C 0.443 174.980 174.600 -0.105 0.000 1.286 87 S CA 0.278 58.403 58.200 -0.126 0.000 1.066 87 S CB 0.081 63.283 63.200 0.004 0.000 0.884 87 S HN 0.317 nan 8.310 nan 0.000 0.491 88 R N 1.978 122.384 120.500 -0.156 0.000 3.872 88 R HA -0.137 4.203 4.340 0.001 0.000 0.341 88 R C 0.930 177.188 176.300 -0.071 0.000 1.172 88 R CA 1.046 57.115 56.100 -0.052 0.000 0.901 88 R CB -2.617 27.699 30.300 0.027 0.000 1.422 88 R HN 0.795 nan 8.270 nan 0.000 0.523 89 G N -0.201 108.452 108.800 -0.245 0.000 2.683 89 G HA2 0.407 4.368 3.960 0.001 0.000 0.213 89 G HA3 0.407 4.368 3.960 0.001 0.000 0.213 89 G C 0.723 175.306 174.900 -0.528 0.000 1.142 89 G CA 0.867 45.815 45.100 -0.254 0.000 0.793 89 G HN 0.842 nan 8.290 nan 0.000 0.534 90 G N -1.439 106.998 108.800 -0.606 0.000 2.340 90 G HA2 0.099 4.059 3.960 0.001 0.000 0.527 90 G HA3 0.099 4.059 3.960 0.001 0.000 0.527 90 G C -0.591 174.024 174.900 -0.475 0.000 1.381 90 G CA -0.558 44.188 45.100 -0.590 0.000 1.001 90 G HN 0.200 nan 8.290 nan 0.000 0.626 91 H N -1.409 117.447 119.070 -0.357 0.000 2.592 91 H HA 0.479 5.035 4.556 0.001 0.000 0.279 91 H C 0.701 175.757 175.328 -0.454 0.000 1.089 91 H CA 0.047 55.851 56.048 -0.407 0.000 1.150 91 H CB 0.438 29.981 29.762 -0.365 0.000 1.575 91 H HN 0.583 nan 8.280 nan 0.000 0.547 92 c N 0.659 119.095 118.600 -0.273 0.000 2.614 92 c HA 0.620 5.190 4.570 0.001 0.000 0.320 92 c C 0.056 174.206 174.090 0.099 0.000 1.200 92 c CA -0.918 55.198 56.329 -0.355 0.000 1.700 92 c CB 1.994 44.079 42.510 -0.708 0.000 2.275 92 c HN 0.109 nan 8.230 nan 0.000 0.492 93 V N 2.410 122.451 119.914 0.211 0.000 2.427 93 V HA 0.778 4.899 4.120 0.001 0.000 0.286 93 V C 0.324 176.730 176.094 0.520 0.000 1.034 93 V CA -0.087 62.437 62.300 0.372 0.000 0.893 93 V CB 1.273 33.243 31.823 0.246 0.000 0.982 93 V HN 1.078 nan 8.190 nan 0.000 0.452 94 A N 4.719 127.767 122.820 0.380 0.000 2.401 94 A HA 0.882 5.202 4.320 0.001 0.000 0.310 94 A C -1.126 176.534 177.584 0.126 0.000 1.075 94 A CA -0.636 51.542 52.037 0.235 0.000 0.746 94 A CB 1.625 20.647 19.000 0.037 0.000 1.277 94 A HN 0.902 nan 8.150 nan 0.000 0.425 95 L N 1.677 122.932 121.223 0.054 0.000 2.296 95 L HA 0.547 4.888 4.340 0.001 0.000 0.286 95 L C -0.836 176.118 176.870 0.140 0.000 1.023 95 L CA -0.589 54.307 54.840 0.093 0.000 0.812 95 L CB 0.893 42.942 42.059 -0.016 0.000 1.223 95 L HN 0.724 nan 8.230 nan 0.000 0.421 96 C N 2.924 122.364 119.300 0.235 0.000 2.499 96 C HA 0.168 4.628 4.460 0.001 0.000 0.386 96 C C 2.064 177.151 174.990 0.162 0.000 1.293 96 C CA 0.017 59.154 59.018 0.200 0.000 1.884 96 C CB 0.339 28.245 27.740 0.276 0.000 2.509 96 C HN 0.976 nan 8.230 nan 0.000 0.566 97 T N 0.844 115.458 114.554 0.100 0.000 2.802 97 T HA -0.165 4.185 4.350 0.001 0.000 0.269 97 T C 0.720 175.470 174.700 0.083 0.000 1.062 97 T CA 1.137 63.276 62.100 0.065 0.000 1.133 97 T CB -0.141 68.751 68.868 0.040 0.000 0.852 97 T HN 0.767 nan 8.240 nan 0.000 0.485 98 R N 1.175 121.758 120.500 0.137 0.000 2.346 98 R HA 0.585 4.925 4.340 0.001 0.000 0.311 98 R C 1.450 177.907 176.300 0.263 0.000 0.983 98 R CA -0.345 55.854 56.100 0.165 0.000 0.880 98 R CB 0.460 30.858 30.300 0.163 0.000 1.100 98 R HN 0.332 nan 8.270 nan 0.000 0.453 99 G N 1.255 110.191 108.800 0.226 0.000 2.480 99 G HA2 -0.371 3.590 3.960 0.001 0.000 0.246 99 G HA3 -0.371 3.590 3.960 0.001 0.000 0.246 99 G C 0.857 175.721 174.900 -0.059 0.000 1.073 99 G CA 0.723 45.938 45.100 0.191 0.000 0.643 99 G HN 1.539 nan 8.290 nan 0.000 0.525 100 G N -1.499 107.358 108.800 0.094 0.000 2.137 100 G HA2 -0.200 3.760 3.960 0.001 0.000 0.237 100 G HA3 -0.200 3.760 3.960 0.001 0.000 0.237 100 G C 0.273 175.362 174.900 0.315 0.000 1.002 100 G CA 0.683 45.860 45.100 0.128 0.000 0.702 100 G HN 1.430 nan 8.290 nan 0.000 0.515 101 Y N -0.868 119.687 120.300 0.424 0.000 2.397 101 Y HA 0.519 5.070 4.550 0.001 0.000 0.335 101 Y C 0.826 177.030 175.900 0.506 0.000 1.213 101 Y CA -0.625 57.682 58.100 0.344 0.000 1.391 101 Y CB 0.479 39.029 38.460 0.150 0.000 1.293 101 Y HN 0.198 nan 8.280 nan 0.000 0.557 102 W N 2.742 124.209 121.300 0.278 0.000 2.448 102 W HA 0.682 5.342 4.660 0.001 0.000 0.339 102 W C -0.277 176.540 176.519 0.496 0.000 1.124 102 W CA -1.639 55.839 57.345 0.222 0.000 1.262 102 W CB 0.616 29.959 29.460 -0.194 0.000 1.251 102 W HN 0.346 nan 8.180 nan 0.000 0.597 103 R N 1.053 121.987 120.500 0.723 0.000 2.698 103 R HA 0.467 4.807 4.340 0.001 0.000 0.275 103 R C -0.212 176.435 176.300 0.579 0.000 1.001 103 R CA -1.369 55.132 56.100 0.669 0.000 0.896 103 R CB 2.785 33.323 30.300 0.397 0.000 1.218 103 R HN 0.377 nan 8.270 nan 0.000 0.462 104 R N 0.604 121.343 120.500 0.399 0.000 2.641 104 R HA 0.516 4.856 4.340 0.001 0.000 0.269 104 R C -0.479 175.865 176.300 0.072 0.000 1.074 104 R CA 0.079 56.238 56.100 0.098 0.000 1.133 104 R CB 0.975 31.085 30.300 -0.317 0.000 1.029 104 R HN 0.648 nan 8.270 nan 0.000 0.488 105 A N 1.503 124.356 122.820 0.056 0.000 2.574 105 A HA 0.313 4.633 4.320 0.001 0.000 0.297 105 A C -1.305 176.330 177.584 0.084 0.000 1.062 105 A CA -0.866 51.228 52.037 0.095 0.000 0.686 105 A CB 1.090 20.216 19.000 0.211 0.000 1.285 105 A HN 0.729 nan 8.150 nan 0.000 0.403 106 H N 1.051 120.252 119.070 0.219 0.000 2.975 106 H HA 0.052 4.608 4.556 0.001 0.000 0.303 106 H C 1.077 176.598 175.328 0.322 0.000 1.023 106 H CA 0.375 56.539 56.048 0.192 0.000 1.473 106 H CB 0.856 30.692 29.762 0.125 0.000 1.498 106 H HN 0.783 nan 8.280 nan 0.000 0.549 107 c N 3.250 121.984 118.600 0.223 0.000 2.403 107 c HA -0.159 4.412 4.570 0.001 0.000 0.279 107 c C 2.814 177.035 174.090 0.218 0.000 1.269 107 c CA 0.482 56.857 56.329 0.077 0.000 1.774 107 c CB -0.879 41.527 42.510 -0.173 0.000 1.993 107 c HN 0.728 nan 8.230 nan 0.000 0.496 108 L N 0.156 121.507 121.223 0.213 0.000 2.478 108 L HA 0.009 4.349 4.340 0.001 0.000 0.223 108 L C 1.553 178.577 176.870 0.258 0.000 1.140 108 L CA 0.191 55.143 54.840 0.186 0.000 0.842 108 L CB -0.477 41.646 42.059 0.107 0.000 0.953 108 L HN 0.372 nan 8.230 nan 0.000 0.452 109 R N 1.480 122.198 120.500 0.363 0.000 2.679 109 R HA 0.076 4.416 4.340 0.001 0.000 0.268 109 R C -0.234 176.280 176.300 0.356 0.000 1.044 109 R CA -0.053 56.228 56.100 0.301 0.000 1.105 109 R CB 0.527 30.979 30.300 0.254 0.000 0.989 109 R HN 0.126 nan 8.270 nan 0.000 0.447 110 R N 4.574 125.196 120.500 0.203 0.000 2.312 110 R HA 0.478 4.818 4.340 0.001 0.000 0.311 110 R C -0.660 175.689 176.300 0.082 0.000 1.004 110 R CA -0.506 55.716 56.100 0.204 0.000 0.902 110 R CB 0.970 31.360 30.300 0.150 0.000 1.073 110 R HN 0.492 nan 8.270 nan 0.000 0.457 111 L N 2.669 123.947 121.223 0.091 0.000 2.720 111 L HA 0.495 4.835 4.340 0.001 0.000 0.261 111 L C -2.590 174.399 176.870 0.198 0.000 1.046 111 L CA -2.541 52.271 54.840 -0.047 0.000 0.886 111 L CB 2.581 44.339 42.059 -0.501 0.000 1.493 111 L HN 0.336 nan 8.230 nan 0.000 0.407 112 P HA 0.393 nan 4.420 nan 0.000 0.277 112 P C -1.450 176.110 177.300 0.433 0.000 1.276 112 P CA -0.101 63.138 63.100 0.233 0.000 0.788 112 P CB 0.459 32.185 31.700 0.045 0.000 1.114 113 F N -3.179 116.820 119.950 0.082 0.000 2.770 113 F HA 0.552 5.079 4.527 0.001 0.000 0.313 113 F C -1.808 174.019 175.800 0.045 0.000 1.154 113 F CA -1.325 56.743 58.000 0.112 0.000 0.923 113 F CB 0.367 39.494 39.000 0.211 0.000 1.301 113 F HN -0.055 nan 8.300 nan 0.000 0.449 114 I N 2.228 122.904 120.570 0.176 0.000 2.339 114 I HA 0.427 4.598 4.170 0.001 0.000 0.290 114 I C -0.533 175.635 176.117 0.085 0.000 0.994 114 I CA -0.630 60.690 61.300 0.033 0.000 1.191 114 I CB 1.016 38.996 38.000 -0.034 0.000 1.343 114 I HN 0.713 nan 8.210 nan 0.000 0.458 115 c N 4.405 123.008 118.600 0.004 0.000 2.435 115 c HA 0.708 5.278 4.570 0.001 0.000 0.333 115 c C 0.620 174.735 174.090 0.042 0.000 1.202 115 c CA -0.432 55.909 56.329 0.020 0.000 1.830 115 c CB 1.561 44.018 42.510 -0.088 0.000 2.326 115 c HN 0.878 nan 8.230 nan 0.000 0.507 116 S N 1.288 117.025 115.700 0.061 0.000 2.532 116 S HA 0.900 5.371 4.470 0.001 0.000 0.301 116 S C -1.035 173.632 174.600 0.112 0.000 1.083 116 S CA -0.525 57.716 58.200 0.069 0.000 1.025 116 S CB 1.458 64.661 63.200 0.005 0.000 1.056 116 S HN 0.984 nan 8.310 nan 0.000 0.494 117 Y N 0.000 120.279 120.300 -0.035 0.000 2.660 117 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 117 Y CA 0.000 58.084 58.100 -0.026 0.000 1.940 117 Y CB 0.000 38.453 38.460 -0.012 0.000 1.050 117 Y HN 0.000 nan 8.280 nan 0.000 0.758