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_A 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 0.000 176.082 176.300 -0.364 0.000 0.893 3 R CA 0.000 55.789 56.100 -0.519 0.000 0.921 3 R CB 0.000 29.663 30.300 -1.062 0.000 0.687 4 Y N -0.439 119.700 120.300 -0.269 0.000 2.638 4 Y HA 0.871 5.446 4.550 0.042 0.000 0.335 4 Y C -1.711 174.171 175.900 -0.031 0.000 1.155 4 Y CA -1.505 56.522 58.100 -0.122 0.000 1.046 4 Y CB 1.349 39.726 38.460 -0.138 0.000 1.303 4 Y HN 0.639 nan 8.280 nan 0.000 0.460 5 L N 0.760 122.059 121.223 0.127 0.000 2.469 5 L HA 0.837 5.203 4.340 0.043 0.000 0.256 5 L C -1.980 174.848 176.870 -0.070 0.000 1.006 5 L CA -1.236 53.577 54.840 -0.045 0.000 0.832 5 L CB 2.076 44.013 42.059 -0.203 0.000 1.421 5 L HN 0.829 nan 8.230 nan 0.000 0.410 6 L N 1.913 123.070 121.223 -0.111 0.000 2.282 6 L HA 0.763 5.129 4.340 0.043 0.000 0.288 6 L C -0.971 175.730 176.870 -0.281 0.000 1.033 6 L CA -0.203 54.544 54.840 -0.156 0.000 0.807 6 L CB 1.681 43.690 42.059 -0.085 0.000 1.209 6 L HN 0.517 nan 8.230 nan 0.000 0.423 7 V N 6.847 126.473 119.914 -0.479 0.000 2.328 7 V HA 0.390 4.536 4.120 0.043 0.000 0.278 7 V C 1.137 176.953 176.094 -0.464 0.000 1.021 7 V CA -0.434 61.512 62.300 -0.591 0.000 0.838 7 V CB 0.895 31.996 31.823 -1.203 0.000 0.999 7 V HN 0.800 nan 8.190 nan 0.000 0.447 8 R N 1.787 122.156 120.500 -0.218 0.000 2.235 8 R HA 0.003 4.369 4.340 0.043 0.000 0.213 8 R C 1.300 177.577 176.300 -0.039 0.000 1.059 8 R CA 0.413 56.449 56.100 -0.107 0.000 0.997 8 R CB 0.096 30.361 30.300 -0.059 0.000 0.884 8 R HN 0.627 nan 8.270 nan 0.000 0.462 9 S N 1.040 116.727 115.700 -0.023 0.000 2.549 9 S HA 0.079 4.575 4.470 0.043 0.000 0.286 9 S C 0.245 174.984 174.600 0.231 0.000 1.314 9 S CA -0.506 57.757 58.200 0.106 0.000 1.062 9 S CB 0.406 63.699 63.200 0.154 0.000 0.865 9 S HN 0.143 nan 8.310 nan 0.000 0.498 10 L N 5.142 126.486 121.223 0.202 0.000 2.369 10 L HA 0.364 4.730 4.340 0.043 0.000 0.279 10 L C 0.527 177.567 176.870 0.284 0.000 1.108 10 L CA -0.015 54.964 54.840 0.230 0.000 0.852 10 L CB 0.368 42.513 42.059 0.144 0.000 1.169 10 L HN 0.735 nan 8.230 nan 0.000 0.452 11 Q N 1.194 121.214 119.800 0.368 0.000 2.456 11 Q HA 0.361 4.727 4.340 0.043 0.000 0.284 11 Q C -0.438 175.770 176.000 0.345 0.000 1.061 11 Q CA -0.849 55.120 55.803 0.276 0.000 0.799 11 Q CB 2.742 31.584 28.738 0.174 0.000 1.445 11 Q HN 0.701 nan 8.270 nan 0.000 0.411 12 T N -1.905 112.782 114.554 0.223 0.000 2.802 12 T HA 0.124 4.500 4.350 0.043 0.000 0.305 12 T C 0.743 175.414 174.700 -0.050 0.000 1.053 12 T CA -0.349 61.894 62.100 0.238 0.000 1.058 12 T CB 0.331 69.271 68.868 0.119 0.000 0.988 12 T HN 0.573 nan 8.240 nan 0.000 0.539 13 F N 1.007 120.605 119.950 -0.588 0.000 2.095 13 F HA -0.108 4.444 4.527 0.042 0.000 0.298 13 F C 2.850 178.375 175.800 -0.458 0.000 1.104 13 F CA 2.179 59.511 58.000 -1.112 0.000 1.232 13 F CB -0.659 37.554 39.000 -1.311 0.000 0.987 13 F HN 0.676 nan 8.300 nan 0.000 0.475 14 S N -0.380 115.296 115.700 -0.041 0.000 2.382 14 S HA -0.241 4.255 4.470 0.043 0.000 0.228 14 S C 1.945 176.577 174.600 0.054 0.000 1.027 14 S CA 1.645 59.856 58.200 0.018 0.000 0.991 14 S CB -0.402 62.798 63.200 0.001 0.000 0.823 14 S HN 0.650 nan 8.310 nan 0.000 0.469 15 Q N 0.315 120.101 119.800 -0.024 0.000 2.079 15 Q HA 0.026 4.392 4.340 0.043 0.000 0.200 15 Q C 2.557 178.516 176.000 -0.069 0.000 0.974 15 Q CA 1.447 57.251 55.803 0.002 0.000 0.840 15 Q CB -0.399 28.338 28.738 -0.001 0.000 0.898 15 Q HN 0.708 nan 8.270 nan 0.000 0.430 16 A N 0.255 122.843 122.820 -0.386 0.000 1.930 16 A HA -0.197 4.149 4.320 0.043 0.000 0.217 16 A C 1.733 179.043 177.584 -0.456 0.000 1.175 16 A CA 1.180 52.668 52.037 -0.915 0.000 0.627 16 A CB -1.020 17.162 19.000 -1.363 0.000 0.815 16 A HN 0.680 nan 8.150 nan 0.000 0.443 17 W N -0.311 120.677 121.300 -0.521 0.000 2.338 17 W HA -0.225 4.461 4.660 0.042 0.000 0.304 17 W C 1.784 178.252 176.519 -0.084 0.000 1.212 17 W CA 1.930 59.080 57.345 -0.326 0.000 1.264 17 W CB -0.442 28.839 29.460 -0.298 0.000 1.142 17 W HN 0.332 nan 8.180 nan 0.000 0.512 18 F N 1.274 121.212 119.950 -0.021 0.000 2.113 18 F HA -0.181 4.372 4.527 0.043 0.000 0.297 18 F C 2.468 178.154 175.800 -0.189 0.000 1.103 18 F CA 2.735 60.629 58.000 -0.176 0.000 1.248 18 F CB -0.906 38.146 39.000 0.087 0.000 0.999 18 F HN -0.261 nan 8.300 nan 0.000 0.475 19 T N -0.146 114.493 114.554 0.141 0.000 2.684 19 T HA -0.260 4.116 4.350 0.043 0.000 0.267 19 T C 2.147 176.916 174.700 0.115 0.000 1.036 19 T CA 1.705 63.904 62.100 0.166 0.000 1.148 19 T CB -1.073 68.033 68.868 0.397 0.000 0.863 19 T HN 0.428 nan 8.240 nan 0.000 0.436 20 c N 1.248 119.923 118.600 0.126 0.000 2.413 20 c HA -0.049 4.547 4.570 0.043 0.000 0.276 20 c C 2.899 176.963 174.090 -0.044 0.000 1.248 20 c CA 0.558 56.987 56.329 0.166 0.000 1.742 20 c CB -1.005 41.540 42.510 0.059 0.000 2.017 20 c HN 0.550 nan 8.230 nan 0.000 0.481 21 R N 0.163 120.459 120.500 -0.339 0.000 2.066 21 R HA -0.047 4.319 4.340 0.043 0.000 0.232 21 R C 2.394 178.451 176.300 -0.405 0.000 1.131 21 R CA 0.984 56.824 56.100 -0.433 0.000 0.955 21 R CB -0.208 29.645 30.300 -0.745 0.000 0.851 21 R HN 0.474 nan 8.270 nan 0.000 0.432 22 R N -0.172 120.002 120.500 -0.543 0.000 2.112 22 R HA 0.076 4.442 4.340 0.043 0.000 0.216 22 R C 2.147 178.236 176.300 -0.351 0.000 1.080 22 R CA 0.742 56.547 56.100 -0.491 0.000 0.996 22 R CB -0.644 29.199 30.300 -0.762 0.000 0.902 22 R HN 0.241 nan 8.270 nan 0.000 0.449 23 C N -0.445 118.631 119.300 -0.373 0.000 2.485 23 C HA 0.087 4.573 4.460 0.043 0.000 0.277 23 C C 1.466 175.951 174.990 -0.841 0.000 1.376 23 C CA 0.192 58.844 59.018 -0.609 0.000 1.759 23 C CB -0.665 26.593 27.740 -0.803 0.000 1.970 23 C HN 0.414 nan 8.230 nan 0.000 0.509 24 Y N -1.368 118.849 120.300 -0.137 0.000 2.527 24 Y HA 0.313 4.890 4.550 0.045 0.000 0.247 24 Y C 1.195 177.021 175.900 -0.124 0.000 1.138 24 Y CA -0.406 57.599 58.100 -0.158 0.000 1.228 24 Y CB -0.155 38.224 38.460 -0.137 0.000 1.252 24 Y HN -0.003 nan 8.280 nan 0.000 0.531 25 R N 0.697 121.170 120.500 -0.045 0.000 3.525 25 R HA -0.169 4.197 4.340 0.043 0.000 0.276 25 R C 0.405 176.716 176.300 0.019 0.000 1.116 25 R CA 0.626 56.700 56.100 -0.043 0.000 0.745 25 R CB -1.398 28.886 30.300 -0.027 0.000 1.185 25 R HN 0.651 nan 8.270 nan 0.000 0.454 26 G N -0.843 107.976 108.800 0.031 0.000 3.291 26 G HA2 0.569 4.556 3.960 0.043 0.000 0.173 26 G HA3 0.569 4.556 3.960 0.043 0.000 0.173 26 G C -0.875 174.006 174.900 -0.031 0.000 1.099 26 G CA -0.297 44.836 45.100 0.055 0.000 0.794 26 G HN 0.218 nan 8.290 nan 0.000 0.651 27 N N -1.825 116.873 118.700 -0.003 0.000 2.598 27 N HA 0.358 5.124 4.740 0.043 0.000 0.263 27 N C -1.045 174.472 175.510 0.012 0.000 1.254 27 N CA -0.756 52.271 53.050 -0.038 0.000 0.863 27 N CB 2.382 40.877 38.487 0.013 0.000 1.586 27 N HN 0.313 nan 8.380 nan 0.000 0.491 28 L N 1.478 122.710 121.223 0.014 0.000 2.525 28 L HA 0.068 4.434 4.340 0.043 0.000 0.278 28 L C 0.452 177.350 176.870 0.046 0.000 1.218 28 L CA 0.079 54.950 54.840 0.052 0.000 0.878 28 L CB 0.407 42.471 42.059 0.008 0.000 1.127 28 L HN 0.345 nan 8.230 nan 0.000 0.492 29 V N 4.045 123.954 119.914 -0.008 0.000 2.872 29 V HA 0.072 4.218 4.120 0.043 0.000 0.307 29 V C 0.553 176.427 176.094 -0.367 0.000 1.072 29 V CA 0.053 62.262 62.300 -0.152 0.000 1.148 29 V CB 1.514 33.218 31.823 -0.198 0.000 0.954 29 V HN 0.938 nan 8.190 nan 0.000 0.490 30 S N 6.978 122.284 115.700 -0.657 0.000 2.593 30 S HA 0.762 5.258 4.470 0.043 0.000 0.297 30 S C -0.771 173.028 174.600 -1.335 0.000 1.112 30 S CA -0.830 56.377 58.200 -1.655 0.000 1.043 30 S CB 1.679 63.974 63.200 -1.508 0.000 1.054 30 S HN 0.593 nan 8.310 nan 0.000 0.516 31 I N 2.302 121.945 120.570 -1.544 0.000 2.478 31 I HA 0.340 4.536 4.170 0.043 0.000 0.287 31 I C -0.050 175.712 176.117 -0.592 0.000 1.042 31 I CA -0.613 60.279 61.300 -0.680 0.000 1.067 31 I CB 1.764 39.695 38.000 -0.114 0.000 1.233 31 I HN 0.826 nan 8.210 nan 0.000 0.431 32 H N 4.091 123.027 119.070 -0.223 0.000 2.755 32 H HA 0.270 4.852 4.556 0.044 0.000 0.273 32 H C -0.617 174.455 175.328 -0.427 0.000 1.055 32 H CA -0.129 55.824 56.048 -0.157 0.000 1.191 32 H CB 0.470 30.166 29.762 -0.109 0.000 1.536 32 H HN 0.726 nan 8.280 nan 0.000 0.529 33 N N -1.726 116.454 118.700 -0.866 0.000 3.127 33 N HA -0.051 4.715 4.740 0.043 0.000 0.239 33 N C -0.227 174.594 175.510 -1.148 0.000 1.407 33 N CA -0.765 51.674 53.050 -1.019 0.000 0.891 33 N CB 0.138 38.418 38.487 -0.345 0.000 1.447 33 N HN -0.200 nan 8.380 nan 0.000 0.507 34 F N 1.028 120.484 119.950 -0.822 0.000 2.216 34 F HA -0.022 4.527 4.527 0.037 0.000 0.300 34 F C 1.999 177.663 175.800 -0.226 0.000 1.085 34 F CA 1.802 59.581 58.000 -0.368 0.000 1.326 34 F CB -0.095 38.821 39.000 -0.140 0.000 1.027 34 F HN 0.782 nan 8.300 nan 0.000 0.497 35 N N 0.938 119.540 118.700 -0.163 0.000 2.223 35 N HA -0.194 4.572 4.740 0.043 0.000 0.185 35 N C 1.743 177.145 175.510 -0.180 0.000 1.016 35 N CA 1.658 54.627 53.050 -0.135 0.000 0.863 35 N CB -0.184 38.270 38.487 -0.054 0.000 0.983 35 N HN 0.279 nan 8.380 nan 0.000 0.429 36 I N 1.197 121.621 120.570 -0.244 0.000 2.406 36 I HA -0.094 4.102 4.170 0.043 0.000 0.249 36 I C 2.058 178.000 176.117 -0.292 0.000 1.122 36 I CA 0.619 61.780 61.300 -0.231 0.000 1.431 36 I CB -1.581 36.279 38.000 -0.235 0.000 1.087 36 I HN 0.198 nan 8.210 nan 0.000 0.424 37 N N 0.669 119.172 118.700 -0.329 0.000 2.120 37 N HA -0.276 4.490 4.740 0.043 0.000 0.188 37 N C 2.039 177.357 175.510 -0.320 0.000 1.024 37 N CA 1.333 54.242 53.050 -0.235 0.000 0.852 37 N CB -0.284 38.139 38.487 -0.106 0.000 1.003 37 N HN 0.256 nan 8.380 nan 0.000 0.424 38 Y N 1.107 121.034 120.300 -0.621 0.000 2.181 38 Y HA -0.037 4.533 4.550 0.033 0.000 0.288 38 Y C 2.139 177.877 175.900 -0.270 0.000 1.146 38 Y CA 1.518 59.306 58.100 -0.520 0.000 1.164 38 Y CB -0.156 37.940 38.460 -0.606 0.000 0.982 38 Y HN 0.005 nan 8.280 nan 0.000 0.515 39 R N -0.186 120.173 120.500 -0.235 0.000 2.096 39 R HA -0.133 4.233 4.340 0.043 0.000 0.235 39 R C 2.251 178.431 176.300 -0.199 0.000 1.127 39 R CA 1.931 57.924 56.100 -0.179 0.000 0.968 39 R CB -0.388 29.907 30.300 -0.010 0.000 0.861 39 R HN 0.401 nan 8.270 nan 0.000 0.440 40 I N 0.387 120.756 120.570 -0.335 0.000 2.353 40 I HA -0.259 3.937 4.170 0.043 0.000 0.248 40 I C 2.740 178.706 176.117 -0.251 0.000 1.119 40 I CA 1.032 62.084 61.300 -0.413 0.000 1.417 40 I CB -0.275 37.389 38.000 -0.561 0.000 1.078 40 I HN 0.269 nan 8.210 nan 0.000 0.421 41 Q N 0.429 120.064 119.800 -0.275 0.000 2.077 41 Q HA -0.269 4.097 4.340 0.043 0.000 0.206 41 Q C 2.524 178.372 176.000 -0.255 0.000 0.989 41 Q CA 2.356 58.019 55.803 -0.233 0.000 0.853 41 Q CB -0.120 28.459 28.738 -0.264 0.000 0.907 41 Q HN 0.569 nan 8.270 nan 0.000 0.418 42 C N -0.017 119.050 119.300 -0.388 0.000 2.425 42 C HA -0.066 4.420 4.460 0.043 0.000 0.277 42 C C 2.873 177.776 174.990 -0.144 0.000 1.280 42 C CA 1.010 59.846 59.018 -0.304 0.000 1.744 42 C CB -0.942 26.572 27.740 -0.377 0.000 1.989 42 C HN 0.539 nan 8.230 nan 0.000 0.491 43 S N 0.786 116.431 115.700 -0.091 0.000 2.442 43 S HA -0.099 4.397 4.470 0.043 0.000 0.236 43 S C 1.578 176.162 174.600 -0.028 0.000 1.007 43 S CA 1.611 59.805 58.200 -0.010 0.000 0.965 43 S CB -0.212 63.072 63.200 0.140 0.000 0.773 43 S HN 0.708 nan 8.310 nan 0.000 0.504 44 V N -0.205 119.677 119.914 -0.054 0.000 3.427 44 V HA 0.243 4.389 4.120 0.043 0.000 0.305 44 V C 1.768 177.840 176.094 -0.037 0.000 1.412 44 V CA 0.467 62.742 62.300 -0.042 0.000 1.086 44 V CB -0.327 31.471 31.823 -0.042 0.000 0.964 44 V HN 0.429 nan 8.190 nan 0.000 0.439 45 S N 2.079 117.749 115.700 -0.049 0.000 2.387 45 S HA -0.111 4.385 4.470 0.043 0.000 0.230 45 S C 1.846 176.438 174.600 -0.014 0.000 1.035 45 S CA 1.687 59.867 58.200 -0.033 0.000 1.014 45 S CB -0.587 62.585 63.200 -0.047 0.000 0.836 45 S HN 1.149 nan 8.310 nan 0.000 0.466 46 A N 0.777 123.587 122.820 -0.017 0.000 2.251 46 A HA 0.489 4.835 4.320 0.043 0.000 0.209 46 A C 0.888 178.468 177.584 -0.006 0.000 1.187 46 A CA -0.313 51.719 52.037 -0.009 0.000 0.823 46 A CB -0.426 18.567 19.000 -0.011 0.000 0.846 46 A HN 0.533 nan 8.150 nan 0.000 0.486 47 L N 0.250 121.467 121.223 -0.009 0.000 2.483 47 L HA 0.038 4.404 4.340 0.043 0.000 0.275 47 L C 0.969 177.840 176.870 0.001 0.000 1.220 47 L CA -0.592 54.243 54.840 -0.007 0.000 0.833 47 L CB 0.241 42.293 42.059 -0.012 0.000 1.102 47 L HN 0.271 nan 8.230 nan 0.000 0.490 48 N N 0.210 118.912 118.700 0.002 0.000 2.415 48 N HA -0.026 4.740 4.740 0.043 0.000 0.176 48 N C 0.112 175.627 175.510 0.008 0.000 1.042 48 N CA 0.340 53.395 53.050 0.008 0.000 0.902 48 N CB 0.070 38.562 38.487 0.008 0.000 0.986 48 N HN 0.524 nan 8.380 nan 0.000 0.447 49 Q N -0.673 119.129 119.800 0.003 0.000 2.354 49 Q HA 0.405 4.771 4.340 0.043 0.000 0.244 49 Q C 1.471 177.471 176.000 0.001 0.000 0.969 49 Q CA 0.072 55.874 55.803 -0.001 0.000 0.885 49 Q CB 0.590 29.321 28.738 -0.012 0.000 1.241 49 Q HN 0.194 nan 8.270 nan 0.000 0.461 50 G N 0.910 109.711 108.800 0.001 0.000 2.572 50 G HA2 -0.028 3.958 3.960 0.043 0.000 0.216 50 G HA3 -0.028 3.958 3.960 0.043 0.000 0.216 50 G C -0.180 174.729 174.900 0.014 0.000 1.133 50 G CA 0.389 45.500 45.100 0.017 0.000 0.791 50 G HN 0.566 nan 8.290 nan 0.000 0.538 51 Q N -1.323 118.461 119.800 -0.026 0.000 2.702 51 Q HA 0.506 4.872 4.340 0.043 0.000 0.289 51 Q C -1.562 174.374 176.000 -0.105 0.000 0.923 51 Q CA -1.056 54.721 55.803 -0.043 0.000 0.787 51 Q CB 1.682 30.394 28.738 -0.044 0.000 1.476 51 Q HN 0.310 nan 8.270 nan 0.000 0.402 52 V N -3.111 116.754 119.914 -0.081 0.000 3.040 52 V HA 0.698 4.844 4.120 0.043 0.000 0.312 52 V C -1.155 174.947 176.094 0.014 0.000 1.115 52 V CA -0.997 61.270 62.300 -0.056 0.000 0.998 52 V CB 1.629 33.466 31.823 0.025 0.000 1.042 52 V HN 0.860 nan 8.190 nan 0.000 0.433 53 W N 2.749 124.162 121.300 0.187 0.000 2.216 53 W HA 0.666 5.355 4.660 0.048 0.000 0.326 53 W C 0.372 176.973 176.519 0.137 0.000 1.319 53 W CA -0.455 57.004 57.345 0.190 0.000 1.213 53 W CB 1.060 30.616 29.460 0.160 0.000 1.171 53 W HN 0.786 nan 8.180 nan 0.000 0.557 54 I N -0.240 120.599 120.570 0.448 0.000 3.170 54 I HA 0.755 4.951 4.170 0.043 0.000 0.312 54 I C 0.954 177.327 176.117 0.427 0.000 1.085 54 I CA -1.337 60.110 61.300 0.246 0.000 0.999 54 I CB 1.569 39.565 38.000 -0.007 0.000 1.233 54 I HN 0.523 nan 8.210 nan 0.000 0.467 55 G N 1.311 110.367 108.800 0.427 0.000 3.374 55 G HA2 0.426 4.412 3.960 0.043 0.000 0.252 55 G HA3 0.426 4.412 3.960 0.043 0.000 0.252 55 G C 0.308 175.732 174.900 0.873 0.000 1.326 55 G CA -0.067 45.397 45.100 0.607 0.000 1.133 55 G HN 0.930 nan 8.290 nan 0.000 0.528 56 G N -0.194 109.027 108.800 0.702 0.000 2.367 56 G HA2 0.606 4.592 3.960 0.043 0.000 0.314 56 G HA3 0.606 4.592 3.960 0.043 0.000 0.314 56 G C -0.625 174.304 174.900 0.048 0.000 1.130 56 G CA -0.823 44.475 45.100 0.331 0.000 0.864 56 G HN 0.399 nan 8.290 nan 0.000 0.486 57 R N 1.449 121.851 120.500 -0.163 0.000 2.651 57 R HA 0.490 4.857 4.340 0.043 0.000 0.278 57 R C -1.207 174.797 176.300 -0.493 0.000 1.010 57 R CA -0.807 55.062 56.100 -0.385 0.000 0.896 57 R CB 1.622 31.682 30.300 -0.399 0.000 1.211 57 R HN 0.433 nan 8.270 nan 0.000 0.456 58 I N 3.882 124.127 120.570 -0.542 0.000 2.304 58 I HA 0.271 4.467 4.170 0.043 0.000 0.291 58 I C 0.282 176.124 176.117 -0.458 0.000 1.018 58 I CA -0.308 60.600 61.300 -0.654 0.000 1.260 58 I CB 1.696 39.281 38.000 -0.690 0.000 1.390 58 I HN 0.711 nan 8.210 nan 0.000 0.475 59 T N 2.204 116.528 114.554 -0.383 0.000 2.949 59 T HA 0.929 5.305 4.350 0.043 0.000 0.287 59 T C 0.102 174.649 174.700 -0.256 0.000 1.034 59 T CA -0.324 61.587 62.100 -0.316 0.000 1.018 59 T CB 1.989 70.723 68.868 -0.224 0.000 1.135 59 T HN 1.081 nan 8.240 nan 0.000 0.532 60 G N 0.573 109.236 108.800 -0.228 0.000 2.612 60 G HA2 0.340 4.326 3.960 0.043 0.000 0.686 60 G HA3 0.340 4.326 3.960 0.043 0.000 0.686 60 G C -0.443 174.346 174.900 -0.184 0.000 1.274 60 G CA -0.388 44.612 45.100 -0.166 0.000 0.849 60 G HN 1.798 nan 8.290 nan 0.000 0.595 61 S N -0.498 115.126 115.700 -0.126 0.000 2.671 61 S HA 1.038 5.534 4.470 0.043 0.000 0.299 61 S C 1.045 175.602 174.600 -0.072 0.000 1.116 61 S CA 0.461 58.596 58.200 -0.109 0.000 0.912 61 S CB 1.486 64.631 63.200 -0.091 0.000 1.130 61 S HN 2.974 nan 8.310 nan 0.000 0.501 62 G N 1.482 110.249 108.800 -0.055 0.000 2.569 62 G HA2 -0.274 3.712 3.960 0.043 0.000 0.259 62 G HA3 -0.274 3.712 3.960 0.043 0.000 0.259 62 G C 0.440 175.324 174.900 -0.026 0.000 1.263 62 G CA 0.404 45.483 45.100 -0.035 0.000 0.928 62 G HN 0.819 nan 8.290 nan 0.000 0.572 63 R N -0.961 119.529 120.500 -0.016 0.000 2.062 63 R HA 0.087 4.453 4.340 0.043 0.000 0.229 63 R C 1.826 178.126 176.300 -0.001 0.000 1.128 63 R CA 1.439 57.536 56.100 -0.005 0.000 0.960 63 R CB -0.582 29.718 30.300 -0.001 0.000 0.855 63 R HN 0.544 nan 8.270 nan 0.000 0.432 64 C N 2.515 121.810 119.300 -0.007 0.000 2.373 64 C HA 0.351 4.837 4.460 0.043 0.000 0.354 64 C C 0.129 175.111 174.990 -0.013 0.000 1.249 64 C CA -0.548 58.469 59.018 -0.002 0.000 1.784 64 C CB -0.635 27.104 27.740 -0.002 0.000 2.408 64 C HN 0.366 nan 8.230 nan 0.000 0.542 65 R N 3.949 124.450 120.500 0.002 0.000 3.045 65 R HA 0.729 5.095 4.340 0.043 0.000 0.245 65 R C -1.015 175.296 176.300 0.020 0.000 1.333 65 R CA -0.882 55.204 56.100 -0.023 0.000 1.036 65 R CB 1.479 31.743 30.300 -0.060 0.000 1.340 65 R HN 0.814 nan 8.270 nan 0.000 0.488 66 R N -0.103 120.390 120.500 -0.012 0.000 2.739 66 R HA 0.481 4.847 4.340 0.043 0.000 0.271 66 R C -1.548 174.727 176.300 -0.041 0.000 1.010 66 R CA -0.743 55.380 56.100 0.039 0.000 0.897 66 R CB 1.039 31.338 30.300 -0.002 0.000 1.236 66 R HN 0.235 nan 8.270 nan 0.000 0.466 67 F N 1.317 121.002 119.950 -0.442 0.000 2.388 67 F HA 0.432 4.984 4.527 0.042 0.000 0.358 67 F C 0.052 175.431 175.800 -0.702 0.000 1.122 67 F CA -0.388 57.104 58.000 -0.847 0.000 1.056 67 F CB 1.996 40.036 39.000 -1.599 0.000 1.155 67 F HN 0.366 nan 8.300 nan 0.000 0.461 68 Q N 2.091 121.679 119.800 -0.353 0.000 2.433 68 Q HA 0.408 4.774 4.340 0.043 0.000 0.279 68 Q C -1.523 174.568 176.000 0.150 0.000 1.105 68 Q CA -0.938 54.860 55.803 -0.008 0.000 0.815 68 Q CB 2.710 31.479 28.738 0.050 0.000 1.403 68 Q HN 0.623 nan 8.270 nan 0.000 0.435 69 W N 1.022 122.598 121.300 0.461 0.000 2.390 69 W HA 0.259 4.944 4.660 0.041 0.000 0.312 69 W C 1.350 178.054 176.519 0.308 0.000 1.123 69 W CA -0.780 56.814 57.345 0.416 0.000 1.202 69 W CB 1.321 31.009 29.460 0.380 0.000 1.251 69 W HN 0.560 nan 8.180 nan 0.000 0.511 70 V N -0.370 119.904 119.914 0.600 0.000 3.078 70 V HA -0.215 3.931 4.120 0.043 0.000 0.265 70 V C 1.206 177.541 176.094 0.400 0.000 1.122 70 V CA 1.961 64.547 62.300 0.477 0.000 1.141 70 V CB -0.580 31.586 31.823 0.571 0.000 0.735 70 V HN 0.703 nan 8.190 nan 0.000 0.498 71 D N 0.164 120.783 120.400 0.365 0.000 2.325 71 D HA 0.235 4.901 4.640 0.043 0.000 0.225 71 D C 1.678 178.126 176.300 0.248 0.000 1.096 71 D CA 0.467 54.612 54.000 0.242 0.000 0.844 71 D CB 0.114 40.999 40.800 0.142 0.000 0.925 71 D HN 0.715 nan 8.370 nan 0.000 0.513 72 G N 0.540 109.534 108.800 0.323 0.000 2.212 72 G HA2 -0.344 3.642 3.960 0.043 0.000 0.266 72 G HA3 -0.344 3.642 3.960 0.043 0.000 0.266 72 G C 0.552 175.640 174.900 0.313 0.000 0.978 72 G CA 0.743 46.016 45.100 0.287 0.000 0.632 72 G HN 0.868 nan 8.290 nan 0.000 0.537 73 S N 0.363 116.278 115.700 0.358 0.000 2.589 73 S HA 0.492 4.988 4.470 0.043 0.000 0.265 73 S C 0.831 175.773 174.600 0.570 0.000 1.342 73 S CA 0.272 58.681 58.200 0.348 0.000 1.005 73 S CB 0.809 64.170 63.200 0.268 0.000 0.909 73 S HN 1.160 nan 8.310 nan 0.000 0.555 74 R N 1.237 122.001 120.500 0.440 0.000 2.543 74 R HA 0.082 4.448 4.340 0.043 0.000 0.277 74 R C -0.466 176.296 176.300 0.771 0.000 1.074 74 R CA -0.570 55.829 56.100 0.497 0.000 1.076 74 R CB 0.385 30.864 30.300 0.299 0.000 0.993 74 R HN 0.854 nan 8.270 nan 0.000 0.459 75 W N 6.335 127.914 121.300 0.465 0.000 2.247 75 W HA 0.060 4.746 4.660 0.044 0.000 0.394 75 W C -0.746 176.006 176.519 0.387 0.000 0.939 75 W CA -0.612 56.982 57.345 0.415 0.000 1.548 75 W CB 0.161 29.712 29.460 0.151 0.000 1.610 75 W HN 0.900 nan 8.180 nan 0.000 0.336 76 N N 3.934 122.861 118.700 0.379 0.000 2.200 76 N HA 0.108 4.874 4.740 0.043 0.000 0.224 76 N C -0.993 174.689 175.510 0.287 0.000 1.179 76 N CA -0.184 53.053 53.050 0.312 0.000 0.877 76 N CB -0.140 38.529 38.487 0.303 0.000 1.072 76 N HN 0.149 nan 8.380 nan 0.000 0.519 77 F N 0.295 120.223 119.950 -0.037 0.000 2.665 77 F HA 0.752 5.303 4.527 0.040 0.000 0.308 77 F C -1.970 173.644 175.800 -0.311 0.000 1.112 77 F CA -0.696 57.255 58.000 -0.083 0.000 0.972 77 F CB 1.246 40.250 39.000 0.007 0.000 1.295 77 F HN 0.122 nan 8.300 nan 0.000 0.440 78 A N 3.120 125.109 122.820 -1.385 0.000 2.610 78 A HA 0.702 5.048 4.320 0.043 0.000 0.291 78 A C -2.566 173.857 177.584 -1.935 0.000 1.086 78 A CA -0.487 50.464 52.037 -1.810 0.000 0.677 78 A CB 1.340 19.782 19.000 -0.930 0.000 1.278 78 A HN 1.126 nan 8.150 nan 0.000 0.414 79 Y N 0.131 119.058 120.300 -2.289 0.000 2.569 79 Y HA 0.423 4.995 4.550 0.038 0.000 0.310 79 Y C -1.466 174.004 175.900 -0.716 0.000 1.021 79 Y CA -1.540 55.856 58.100 -1.175 0.000 1.152 79 Y CB 0.093 38.084 38.460 -0.782 0.000 1.140 79 Y HN 0.651 nan 8.280 nan 0.000 0.621 80 W N 2.871 123.924 121.300 -0.411 0.000 2.210 80 W HA 0.524 5.209 4.660 0.042 0.000 0.330 80 W C 0.695 177.116 176.519 -0.162 0.000 1.334 80 W CA -0.355 56.926 57.345 -0.107 0.000 1.227 80 W CB 0.742 30.176 29.460 -0.045 0.000 1.178 80 W HN 0.554 nan 8.180 nan 0.000 0.560 81 A N 2.881 125.852 122.820 0.251 0.000 2.488 81 A HA 0.403 4.749 4.320 0.043 0.000 0.249 81 A C 1.252 178.773 177.584 -0.106 0.000 1.083 81 A CA 0.335 52.331 52.037 -0.069 0.000 0.768 81 A CB 0.490 19.507 19.000 0.028 0.000 1.017 81 A HN 0.942 nan 8.150 nan 0.000 0.496 82 A N 2.263 124.918 122.820 -0.275 0.000 1.969 82 A HA 0.016 4.362 4.320 0.043 0.000 0.218 82 A C 0.734 177.960 177.584 -0.597 0.000 1.169 82 A CA 1.455 53.248 52.037 -0.407 0.000 0.635 82 A CB -0.445 18.299 19.000 -0.427 0.000 0.810 82 A HN 0.895 nan 8.150 nan 0.000 0.445 83 H N -0.716 118.293 119.070 -0.102 0.000 2.708 83 H HA 0.551 5.132 4.556 0.042 0.000 0.320 83 H C -0.438 174.888 175.328 -0.004 0.000 0.991 83 H CA -0.309 55.706 56.048 -0.056 0.000 1.243 83 H CB 0.790 30.516 29.762 -0.059 0.000 1.446 83 H HN 0.618 nan 8.280 nan 0.000 0.502 84 Q N 1.659 121.526 119.800 0.112 0.000 2.578 84 Q HA 0.497 4.863 4.340 0.043 0.000 0.284 84 Q C -3.112 172.982 176.000 0.156 0.000 0.960 84 Q CA -2.342 53.545 55.803 0.141 0.000 0.809 84 Q CB 1.290 30.142 28.738 0.189 0.000 1.462 84 Q HN 0.244 nan 8.270 nan 0.000 0.392 85 P HA 0.036 nan 4.420 nan 0.000 0.271 85 P C -0.880 176.511 177.300 0.151 0.000 1.220 85 P CA -0.238 62.930 63.100 0.114 0.000 0.768 85 P CB 0.501 32.246 31.700 0.075 0.000 0.848 86 W N 2.248 123.507 121.300 -0.068 0.000 3.797 86 W HA 0.098 4.783 4.660 0.041 0.000 0.217 86 W C 0.334 176.782 176.519 -0.120 0.000 0.934 86 W CA 0.071 57.345 57.345 -0.117 0.000 2.464 86 W CB -0.339 29.037 29.460 -0.139 0.000 1.165 86 W HN 0.223 nan 8.180 nan 0.000 0.677 87 S N 2.566 118.323 115.700 0.095 0.000 2.575 87 S HA -0.033 4.463 4.470 0.043 0.000 0.295 87 S C 0.720 175.259 174.600 -0.102 0.000 1.267 87 S CA 0.440 58.624 58.200 -0.026 0.000 1.074 87 S CB 0.020 63.264 63.200 0.073 0.000 0.829 87 S HN 0.310 nan 8.310 nan 0.000 0.497 88 R N 1.890 122.281 120.500 -0.182 0.000 3.863 88 R HA -0.167 4.199 4.340 0.043 0.000 0.313 88 R C 1.035 177.250 176.300 -0.142 0.000 1.202 88 R CA 1.051 57.063 56.100 -0.146 0.000 0.852 88 R CB -2.656 27.623 30.300 -0.035 0.000 1.292 88 R HN 0.834 nan 8.270 nan 0.000 0.519 89 G N 0.072 108.684 108.800 -0.314 0.000 2.813 89 G HA2 0.363 4.349 3.960 0.043 0.000 0.209 89 G HA3 0.363 4.349 3.960 0.043 0.000 0.209 89 G C 0.742 175.181 174.900 -0.768 0.000 1.150 89 G CA 0.763 45.651 45.100 -0.353 0.000 0.785 89 G HN 0.821 nan 8.290 nan 0.000 0.535 90 G N -1.411 106.898 108.800 -0.817 0.000 2.428 90 G HA2 -0.017 3.969 3.960 0.043 0.000 0.681 90 G HA3 -0.017 3.969 3.960 0.043 0.000 0.681 90 G C -0.438 173.998 174.900 -0.773 0.000 1.340 90 G CA -0.559 44.030 45.100 -0.852 0.000 0.915 90 G HN 0.316 nan 8.290 nan 0.000 0.645 91 H N -1.305 117.566 119.070 -0.332 0.000 2.594 91 H HA 0.416 4.999 4.556 0.044 0.000 0.279 91 H C 0.885 175.943 175.328 -0.452 0.000 1.042 91 H CA 0.141 55.947 56.048 -0.404 0.000 1.177 91 H CB 0.509 30.050 29.762 -0.368 0.000 1.524 91 H HN 0.570 nan 8.280 nan 0.000 0.537 92 c N 0.925 119.349 118.600 -0.293 0.000 2.454 92 c HA 0.575 5.171 4.570 0.043 0.000 0.336 92 c C 0.127 174.274 174.090 0.096 0.000 1.189 92 c CA -0.869 55.245 56.329 -0.359 0.000 1.877 92 c CB 1.872 43.976 42.510 -0.676 0.000 2.348 92 c HN 0.119 nan 8.230 nan 0.000 0.508 93 V N 2.326 122.388 119.914 0.248 0.000 2.459 93 V HA 0.783 4.929 4.120 0.043 0.000 0.295 93 V C 0.303 176.705 176.094 0.514 0.000 1.029 93 V CA -0.112 62.433 62.300 0.409 0.000 0.874 93 V CB 1.356 33.397 31.823 0.364 0.000 0.985 93 V HN 1.087 nan 8.190 nan 0.000 0.438 94 A N 4.544 127.583 122.820 0.364 0.000 2.380 94 A HA 0.912 5.258 4.320 0.043 0.000 0.315 94 A C -1.136 176.523 177.584 0.124 0.000 1.101 94 A CA -0.666 51.489 52.037 0.197 0.000 0.771 94 A CB 1.618 20.584 19.000 -0.056 0.000 1.287 94 A HN 0.886 nan 8.150 nan 0.000 0.436 95 L N 1.327 122.578 121.223 0.047 0.000 2.307 95 L HA 0.538 4.904 4.340 0.043 0.000 0.284 95 L C -0.772 176.170 176.870 0.119 0.000 1.023 95 L CA -0.539 54.352 54.840 0.085 0.000 0.810 95 L CB 0.940 42.984 42.059 -0.026 0.000 1.231 95 L HN 0.732 nan 8.230 nan 0.000 0.423 96 C N 2.711 122.137 119.300 0.209 0.000 2.585 96 C HA 0.182 4.668 4.460 0.043 0.000 0.406 96 C C 2.054 177.117 174.990 0.122 0.000 1.312 96 C CA 0.034 59.155 59.018 0.171 0.000 1.924 96 C CB 0.531 28.426 27.740 0.257 0.000 2.578 96 C HN 0.972 nan 8.230 nan 0.000 0.580 97 T N 0.514 115.112 114.554 0.073 0.000 2.833 97 T HA -0.102 4.274 4.350 0.043 0.000 0.269 97 T C 0.731 175.463 174.700 0.053 0.000 1.054 97 T CA 1.057 63.181 62.100 0.040 0.000 1.135 97 T CB -0.033 68.848 68.868 0.023 0.000 0.869 97 T HN 0.624 nan 8.240 nan 0.000 0.466 98 R N 1.529 122.087 120.500 0.096 0.000 2.215 98 R HA 0.537 4.903 4.340 0.043 0.000 0.336 98 R C 1.340 177.739 176.300 0.166 0.000 0.996 98 R CA 0.105 56.275 56.100 0.116 0.000 0.847 98 R CB 0.396 30.773 30.300 0.128 0.000 1.127 98 R HN 0.508 nan 8.270 nan 0.000 0.465 99 G N 1.273 110.128 108.800 0.092 0.000 2.268 99 G HA2 -0.320 3.666 3.960 0.043 0.000 0.240 99 G HA3 -0.320 3.666 3.960 0.043 0.000 0.240 99 G C 0.784 175.533 174.900 -0.251 0.000 1.010 99 G CA 0.243 45.307 45.100 -0.060 0.000 0.618 99 G HN 1.094 nan 8.290 nan 0.000 0.516 100 G N -1.108 107.683 108.800 -0.014 0.000 2.155 100 G HA2 -0.279 3.707 3.960 0.043 0.000 0.257 100 G HA3 -0.279 3.707 3.960 0.043 0.000 0.257 100 G C 0.393 175.490 174.900 0.328 0.000 0.983 100 G CA 0.945 46.111 45.100 0.110 0.000 0.676 100 G HN 1.425 nan 8.290 nan 0.000 0.528 101 Y N -1.113 119.422 120.300 0.391 0.000 2.326 101 Y HA 0.514 5.086 4.550 0.036 0.000 0.333 101 Y C 0.774 176.963 175.900 0.480 0.000 1.240 101 Y CA -0.750 57.505 58.100 0.258 0.000 1.365 101 Y CB 0.514 39.010 38.460 0.061 0.000 1.289 101 Y HN 0.168 nan 8.280 nan 0.000 0.548 102 W N 2.447 123.906 121.300 0.266 0.000 2.449 102 W HA 0.657 5.340 4.660 0.039 0.000 0.331 102 W C -0.076 176.718 176.519 0.458 0.000 1.119 102 W CA -1.611 55.869 57.345 0.225 0.000 1.240 102 W CB 0.827 30.209 29.460 -0.130 0.000 1.251 102 W HN 0.349 nan 8.180 nan 0.000 0.576 103 R N 1.457 122.363 120.500 0.677 0.000 2.771 103 R HA 0.532 4.898 4.340 0.043 0.000 0.274 103 R C -0.242 176.369 176.300 0.518 0.000 0.987 103 R CA -0.986 55.467 56.100 0.589 0.000 0.908 103 R CB 1.878 32.380 30.300 0.338 0.000 1.213 103 R HN 0.552 nan 8.270 nan 0.000 0.468 104 R N 1.031 121.731 120.500 0.333 0.000 2.539 104 R HA 0.542 4.908 4.340 0.043 0.000 0.275 104 R C -0.773 175.521 176.300 -0.010 0.000 1.077 104 R CA -0.019 56.113 56.100 0.054 0.000 1.097 104 R CB 1.435 31.520 30.300 -0.359 0.000 1.018 104 R HN 0.623 nan 8.270 nan 0.000 0.483 105 A N 1.398 124.202 122.820 -0.028 0.000 2.594 105 A HA 0.347 4.693 4.320 0.043 0.000 0.295 105 A C -1.336 176.210 177.584 -0.064 0.000 1.071 105 A CA -0.885 51.130 52.037 -0.038 0.000 0.685 105 A CB 1.107 20.149 19.000 0.069 0.000 1.285 105 A HN 0.706 nan 8.150 nan 0.000 0.405 106 H N 0.750 119.908 119.070 0.148 0.000 2.848 106 H HA 0.073 4.655 4.556 0.043 0.000 0.317 106 H C 1.083 176.572 175.328 0.268 0.000 1.046 106 H CA 0.234 56.351 56.048 0.115 0.000 1.470 106 H CB 0.932 30.730 29.762 0.060 0.000 1.483 106 H HN 0.766 nan 8.280 nan 0.000 0.548 107 c N 3.141 121.848 118.600 0.178 0.000 2.401 107 c HA -0.133 4.463 4.570 0.043 0.000 0.286 107 c C 2.651 176.837 174.090 0.161 0.000 1.332 107 c CA 0.500 56.848 56.329 0.032 0.000 1.795 107 c CB -0.890 41.523 42.510 -0.161 0.000 1.922 107 c HN 0.695 nan 8.230 nan 0.000 0.520 108 L N 0.002 121.348 121.223 0.205 0.000 2.591 108 L HA 0.091 4.457 4.340 0.043 0.000 0.228 108 L C 1.433 178.452 176.870 0.248 0.000 1.133 108 L CA 0.024 54.973 54.840 0.181 0.000 0.880 108 L CB -0.386 41.736 42.059 0.105 0.000 1.033 108 L HN 0.344 nan 8.230 nan 0.000 0.450 109 R N 1.346 122.061 120.500 0.358 0.000 2.594 109 R HA 0.197 4.563 4.340 0.043 0.000 0.272 109 R C -0.287 176.244 176.300 0.385 0.000 1.074 109 R CA -0.294 55.988 56.100 0.304 0.000 1.105 109 R CB 0.643 31.092 30.300 0.247 0.000 1.008 109 R HN 0.096 nan 8.270 nan 0.000 0.472 110 R N 4.505 125.149 120.500 0.239 0.000 2.294 110 R HA 0.421 4.787 4.340 0.043 0.000 0.319 110 R C -0.739 175.640 176.300 0.132 0.000 0.984 110 R CA -0.498 55.758 56.100 0.259 0.000 0.861 110 R CB 1.005 31.419 30.300 0.191 0.000 1.104 110 R HN 0.481 nan 8.270 nan 0.000 0.451 111 L N 3.269 124.567 121.223 0.126 0.000 2.409 111 L HA 0.577 4.943 4.340 0.043 0.000 0.255 111 L C -2.482 174.504 176.870 0.193 0.000 1.027 111 L CA -2.640 52.165 54.840 -0.060 0.000 0.834 111 L CB 2.480 44.201 42.059 -0.563 0.000 1.426 111 L HN 0.327 nan 8.230 nan 0.000 0.411 112 P HA 0.385 nan 4.420 nan 0.000 0.277 112 P C -1.422 176.086 177.300 0.347 0.000 1.276 112 P CA -0.157 63.050 63.100 0.177 0.000 0.788 112 P CB 0.478 32.187 31.700 0.014 0.000 1.114 113 F N -3.008 116.993 119.950 0.086 0.000 2.773 113 F HA 0.611 5.164 4.527 0.043 0.000 0.314 113 F C -1.741 174.088 175.800 0.049 0.000 1.160 113 F CA -1.296 56.775 58.000 0.119 0.000 0.920 113 F CB 0.496 39.638 39.000 0.236 0.000 1.323 113 F HN -0.061 nan 8.300 nan 0.000 0.457 114 I N 2.102 122.802 120.570 0.217 0.000 2.406 114 I HA 0.448 4.644 4.170 0.043 0.000 0.290 114 I C -0.659 175.523 176.117 0.109 0.000 0.999 114 I CA -0.785 60.554 61.300 0.065 0.000 1.124 114 I CB 1.129 39.112 38.000 -0.028 0.000 1.289 114 I HN 0.739 nan 8.210 nan 0.000 0.441 115 c N 4.093 122.721 118.600 0.047 0.000 2.435 115 c HA 0.718 5.314 4.570 0.043 0.000 0.333 115 c C 0.672 174.806 174.090 0.074 0.000 1.202 115 c CA -0.535 55.828 56.329 0.055 0.000 1.830 115 c CB 1.541 44.039 42.510 -0.019 0.000 2.326 115 c HN 0.872 nan 8.230 nan 0.000 0.507 116 S N 1.306 117.047 115.700 0.068 0.000 2.537 116 S HA 0.896 5.392 4.470 0.043 0.000 0.301 116 S C -1.024 173.638 174.600 0.103 0.000 1.092 116 S CA -0.455 57.771 58.200 0.045 0.000 1.048 116 S CB 1.288 64.470 63.200 -0.030 0.000 1.053 116 S HN 0.995 nan 8.310 nan 0.000 0.501 117 Y N 0.000 120.289 120.300 -0.018 0.000 2.660 117 Y HA 0.000 4.576 4.550 0.043 0.000 0.201 117 Y CA 0.000 58.093 58.100 -0.012 0.000 1.940 117 Y CB 0.000 38.464 38.460 0.006 0.000 1.050 117 Y HN 0.000 nan 8.280 nan 0.000 0.758