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 1ln8_1_A DATA FIRST_RESID 1 DATA SEQUENCE NLYQFKNMIQ cTVPSXRSWA DFADYGcYcG KGGSGTPVDD LDRccQTHDN DATA SEQUENCE cYNEAENISG cRPYFKTYSY EcTQGTLTcK GDNNAcAASV cDcDRLAAIc DATA SEQUENCE FAGAPYNDAN YNIDLKARcN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.485 175.510 -0.042 0.000 1.280 1 N CA 0.000 52.972 53.050 -0.130 0.000 0.885 1 N CB 0.000 38.435 38.487 -0.087 0.000 1.341 2 L N -0.241 120.949 121.223 -0.055 0.000 2.051 2 L HA -0.094 4.245 4.340 -0.001 0.000 0.214 2 L C 2.012 178.877 176.870 -0.008 0.000 1.076 2 L CA 1.898 56.733 54.840 -0.009 0.000 0.758 2 L CB -1.379 40.591 42.059 -0.149 0.000 0.890 2 L HN 0.764 nan 8.230 nan 0.000 0.433 3 Y N 0.251 120.468 120.300 -0.138 0.000 2.128 3 Y HA -0.313 4.236 4.550 -0.001 0.000 0.284 3 Y C 2.609 178.432 175.900 -0.127 0.000 1.154 3 Y CA 2.015 60.016 58.100 -0.164 0.000 1.149 3 Y CB -0.258 38.129 38.460 -0.122 0.000 0.976 3 Y HN 0.329 nan 8.280 nan 0.000 0.505 4 Q N -1.261 118.460 119.800 -0.132 0.000 2.079 4 Q HA -0.176 4.163 4.340 -0.001 0.000 0.200 4 Q C 2.135 178.042 176.000 -0.154 0.000 0.974 4 Q CA 1.576 57.260 55.803 -0.199 0.000 0.840 4 Q CB -0.482 28.047 28.738 -0.350 0.000 0.898 4 Q HN 0.531 nan 8.270 nan 0.000 0.430 5 F N 2.162 121.996 119.950 -0.193 0.000 2.134 5 F HA -0.181 4.345 4.527 -0.000 0.000 0.299 5 F C 2.165 177.845 175.800 -0.200 0.000 1.097 5 F CA 1.478 59.390 58.000 -0.145 0.000 1.264 5 F CB -0.251 38.729 39.000 -0.034 0.000 1.001 5 F HN -0.118 nan 8.300 nan 0.000 0.479 6 K N 0.266 120.462 120.400 -0.341 0.000 2.032 6 K HA -0.228 4.091 4.320 -0.001 0.000 0.209 6 K C 1.990 178.333 176.600 -0.428 0.000 1.048 6 K CA 1.785 57.759 56.287 -0.522 0.000 0.927 6 K CB -0.390 31.625 32.500 -0.807 0.000 0.712 6 K HN 0.320 nan 8.250 nan 0.000 0.441 7 N N 0.360 118.819 118.700 -0.403 0.000 2.244 7 N HA -0.128 4.611 4.740 -0.001 0.000 0.183 7 N C 1.906 177.356 175.510 -0.099 0.000 1.016 7 N CA 1.284 54.185 53.050 -0.249 0.000 0.866 7 N CB -0.064 38.289 38.487 -0.223 0.000 0.980 7 N HN 0.323 nan 8.380 nan 0.000 0.430 8 M N 0.639 120.177 119.600 -0.103 0.000 2.086 8 M HA -0.134 4.345 4.480 -0.001 0.000 0.261 8 M C 2.076 178.292 176.300 -0.139 0.000 1.067 8 M CA 1.415 56.678 55.300 -0.062 0.000 1.116 8 M CB -0.365 32.194 32.600 -0.069 0.000 1.348 8 M HN 0.078 nan 8.290 nan 0.000 0.407 9 I N -0.120 120.288 120.570 -0.270 0.000 2.286 9 I HA -0.306 3.864 4.170 -0.001 0.000 0.248 9 I C 2.332 178.388 176.117 -0.101 0.000 1.115 9 I CA 1.384 62.527 61.300 -0.261 0.000 1.392 9 I CB -0.471 37.312 38.000 -0.361 0.000 1.065 9 I HN 0.383 nan 8.210 nan 0.000 0.418 10 Q N -0.696 119.065 119.800 -0.065 0.000 2.291 10 Q HA -0.200 4.140 4.340 -0.001 0.000 0.205 10 Q C 2.343 178.340 176.000 -0.005 0.000 0.970 10 Q CA 1.282 57.085 55.803 -0.000 0.000 0.876 10 Q CB -0.156 28.571 28.738 -0.018 0.000 0.935 10 Q HN 0.592 nan 8.270 nan 0.000 0.455 11 c N -0.063 118.525 118.600 -0.020 0.000 2.551 11 c HA 0.030 4.599 4.570 -0.001 0.000 0.277 11 c C 2.732 176.818 174.090 -0.007 0.000 1.349 11 c CA 1.203 57.530 56.329 -0.003 0.000 1.750 11 c CB -0.576 41.945 42.510 0.017 0.000 2.058 11 c HN 0.678 nan 8.230 nan 0.000 0.518 12 T N -2.552 111.985 114.554 -0.027 0.000 3.040 12 T HA 0.145 4.495 4.350 -0.001 0.000 0.252 12 T C 0.516 175.211 174.700 -0.008 0.000 1.064 12 T CA 0.644 62.728 62.100 -0.026 0.000 1.110 12 T CB -0.040 68.794 68.868 -0.057 0.000 0.921 12 T HN 0.154 nan 8.240 nan 0.000 0.480 13 V N 3.138 123.050 119.914 -0.003 0.000 2.405 13 V HA 0.331 4.450 4.120 -0.001 0.000 0.253 13 V C -1.998 174.131 176.094 0.058 0.000 0.963 13 V CA -1.468 60.859 62.300 0.045 0.000 1.003 13 V CB 1.063 32.942 31.823 0.093 0.000 1.251 13 V HN 0.165 nan 8.190 nan 0.000 0.520 14 P HA -0.069 nan 4.420 nan 0.000 0.222 14 P C 1.103 178.419 177.300 0.027 0.000 1.147 14 P CA 0.964 64.083 63.100 0.032 0.000 0.790 14 P CB 0.160 31.871 31.700 0.018 0.000 0.780 18 S N 3.002 118.634 115.700 -0.113 0.000 2.525 18 S HA -0.014 4.455 4.470 -0.001 0.000 0.285 18 S C 1.528 176.081 174.600 -0.079 0.000 1.283 18 S CA -0.425 57.713 58.200 -0.103 0.000 1.072 18 S CB 0.146 63.207 63.200 -0.231 0.000 0.867 18 S HN 0.718 nan 8.310 nan 0.000 0.492 19 W N 2.994 124.320 121.300 0.044 0.000 2.331 19 W HA -0.204 4.456 4.660 -0.001 0.000 0.291 19 W C 1.335 177.944 176.519 0.150 0.000 1.214 19 W CA 0.996 58.417 57.345 0.127 0.000 1.228 19 W CB -1.144 28.325 29.460 0.016 0.000 1.135 19 W HN 0.734 nan 8.180 nan 0.000 0.537 20 A N 1.457 123.610 122.820 -1.111 0.000 2.172 20 A HA -0.168 4.152 4.320 -0.001 0.000 0.216 20 A C 1.473 178.857 177.584 -0.334 0.000 1.154 20 A CA 1.786 53.198 52.037 -1.040 0.000 0.701 20 A CB -0.791 17.521 19.000 -1.147 0.000 0.789 20 A HN 0.191 nan 8.150 nan 0.000 0.465 21 D N -0.996 119.198 120.400 -0.342 0.000 2.312 21 D HA -0.037 4.603 4.640 -0.001 0.000 0.211 21 D C 0.674 176.879 176.300 -0.159 0.000 0.964 21 D CA 0.947 54.725 54.000 -0.369 0.000 0.877 21 D CB -0.230 40.032 40.800 -0.896 0.000 0.924 21 D HN 0.582 nan 8.370 nan 0.000 0.515 22 F N -0.286 119.689 119.950 0.041 0.000 2.695 22 F HA 0.359 4.885 4.527 -0.001 0.000 0.303 22 F C 1.980 177.824 175.800 0.073 0.000 1.091 22 F CA -0.260 57.723 58.000 -0.029 0.000 1.300 22 F CB 0.160 39.032 39.000 -0.214 0.000 1.071 22 F HN -0.120 nan 8.300 nan 0.000 0.578 23 A N -1.061 121.912 122.820 0.254 0.000 2.218 23 A HA 0.086 4.406 4.320 -0.001 0.000 0.209 23 A C 0.181 177.855 177.584 0.150 0.000 1.168 23 A CA 0.771 52.945 52.037 0.229 0.000 0.804 23 A CB -0.069 19.044 19.000 0.188 0.000 0.834 23 A HN 0.168 nan 8.150 nan 0.000 0.482 24 D N -1.623 118.841 120.400 0.108 0.000 2.584 24 D HA 0.270 4.909 4.640 -0.001 0.000 0.238 24 D C -1.757 174.477 176.300 -0.110 0.000 1.302 24 D CA -0.189 53.772 54.000 -0.065 0.000 0.884 24 D CB -0.127 40.528 40.800 -0.241 0.000 1.456 24 D HN 0.127 nan 8.370 nan 0.000 0.528 25 Y N 2.242 122.479 120.300 -0.104 0.000 2.433 25 Y HA 0.519 5.069 4.550 -0.001 0.000 0.337 25 Y C 0.615 176.470 175.900 -0.075 0.000 1.026 25 Y CA 0.581 58.616 58.100 -0.109 0.000 1.037 25 Y CB 1.553 39.962 38.460 -0.085 0.000 1.245 25 Y HN 0.516 nan 8.280 nan 0.000 0.443 26 G N 2.573 111.159 108.800 -0.358 0.000 2.598 26 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.269 26 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.269 26 G C 0.729 175.584 174.900 -0.075 0.000 1.289 26 G CA -0.036 44.957 45.100 -0.178 0.000 0.926 26 G HN 0.975 nan 8.290 nan 0.000 0.567 27 c N -1.094 117.490 118.600 -0.025 0.000 2.563 27 c HA 0.356 4.925 4.570 -0.001 0.000 0.268 27 c C 1.966 175.838 174.090 -0.364 0.000 1.365 27 c CA 1.437 57.648 56.329 -0.197 0.000 1.754 27 c CB -1.208 41.153 42.510 -0.248 0.000 1.932 27 c HN 0.495 nan 8.230 nan 0.000 0.536 28 Y N -1.859 118.491 120.300 0.083 0.000 2.452 28 Y HA 0.247 4.796 4.550 -0.001 0.000 0.262 28 Y C 1.379 177.377 175.900 0.164 0.000 1.089 28 Y CA -0.336 57.834 58.100 0.118 0.000 1.262 28 Y CB -0.194 38.339 38.460 0.121 0.000 1.236 28 Y HN 0.067 nan 8.280 nan 0.000 0.512 29 c N 2.410 121.194 118.600 0.306 0.000 2.520 29 c HA 0.617 5.186 4.570 -0.001 0.000 0.369 29 c C 1.241 175.471 174.090 0.234 0.000 1.244 29 c CA 0.361 56.864 56.329 0.290 0.000 1.677 29 c CB -1.253 41.411 42.510 0.256 0.000 2.324 29 c HN 0.853 nan 8.230 nan 0.000 0.557 30 G N 3.595 112.552 108.800 0.261 0.000 2.466 30 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.218 30 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.218 30 G C 0.819 175.837 174.900 0.197 0.000 1.237 30 G CA 0.217 45.448 45.100 0.217 0.000 0.954 30 G HN 0.684 nan 8.290 nan 0.000 0.580 31 K N 0.456 120.947 120.400 0.152 0.000 2.049 31 K HA -0.054 4.266 4.320 -0.001 0.000 0.219 31 K C 1.704 178.360 176.600 0.094 0.000 1.056 31 K CA 2.246 58.613 56.287 0.134 0.000 0.946 31 K CB -1.169 31.380 32.500 0.081 0.000 0.723 31 K HN 1.718 nan 8.250 nan 0.000 0.453 32 G N -0.654 108.164 108.800 0.031 0.000 2.368 32 G HA2 0.236 4.195 3.960 -0.001 0.000 0.233 32 G HA3 0.236 4.195 3.960 -0.001 0.000 0.233 32 G C 0.294 175.156 174.900 -0.063 0.000 1.267 32 G CA 0.053 45.116 45.100 -0.061 0.000 0.873 32 G HN 0.536 nan 8.290 nan 0.000 0.539 33 G N -0.310 108.394 108.800 -0.160 0.000 5.252 33 G HA2 0.572 4.531 3.960 -0.001 0.000 0.214 33 G HA3 0.572 4.531 3.960 -0.001 0.000 0.214 33 G C -0.128 174.663 174.900 -0.182 0.000 0.817 33 G CA 0.739 45.784 45.100 -0.091 0.000 0.715 33 G HN 1.533 nan 8.290 nan 0.000 0.480 34 S N -1.291 114.059 115.700 -0.583 0.000 2.615 34 S HA 0.896 5.366 4.470 -0.001 0.000 0.268 34 S C 0.280 174.700 174.600 -0.300 0.000 1.146 34 S CA 0.357 58.400 58.200 -0.261 0.000 0.818 34 S CB 1.640 64.782 63.200 -0.097 0.000 1.111 34 S HN 2.116 nan 8.310 nan 0.000 0.465 35 G N 0.459 109.256 108.800 -0.005 0.000 2.681 35 G HA2 0.018 3.978 3.960 -0.001 0.000 0.220 35 G HA3 0.018 3.978 3.960 -0.001 0.000 0.220 35 G C -0.339 174.677 174.900 0.192 0.000 1.353 35 G CA -0.299 44.827 45.100 0.043 0.000 0.872 35 G HN 1.558 nan 8.290 nan 0.000 0.557 36 T N 3.953 118.587 114.554 0.133 0.000 2.749 36 T HA 0.550 4.899 4.350 -0.001 0.000 0.295 36 T C -2.064 172.755 174.700 0.198 0.000 0.936 36 T CA -0.295 61.895 62.100 0.149 0.000 1.060 36 T CB 1.327 70.239 68.868 0.073 0.000 0.904 36 T HN 0.539 nan 8.240 nan 0.000 0.500 37 P HA 0.025 nan 4.420 nan 0.000 0.264 37 P C 1.190 178.566 177.300 0.127 0.000 1.193 37 P CA -0.219 63.026 63.100 0.241 0.000 0.763 37 P CB 0.454 32.222 31.700 0.115 0.000 0.810 38 V N -0.137 119.838 119.914 0.103 0.000 2.871 38 V HA 0.029 4.148 4.120 -0.001 0.000 0.256 38 V C 0.460 176.582 176.094 0.045 0.000 1.082 38 V CA 1.567 63.889 62.300 0.038 0.000 1.105 38 V CB -0.978 30.826 31.823 -0.031 0.000 0.713 38 V HN 0.609 nan 8.190 nan 0.000 0.473 39 D N -2.769 117.682 120.400 0.085 0.000 2.779 39 D HA 0.165 4.805 4.640 -0.001 0.000 0.331 39 D C 0.181 176.539 176.300 0.095 0.000 1.331 39 D CA -0.081 53.969 54.000 0.083 0.000 0.866 39 D CB 0.157 41.010 40.800 0.087 0.000 1.409 39 D HN -0.114 nan 8.370 nan 0.000 0.486 40 D N -0.475 119.973 120.400 0.079 0.000 2.104 40 D HA -0.109 4.530 4.640 -0.001 0.000 0.194 40 D C 1.881 178.234 176.300 0.089 0.000 0.994 40 D CA 1.067 55.111 54.000 0.073 0.000 0.830 40 D CB -0.134 40.703 40.800 0.062 0.000 0.959 40 D HN 0.271 nan 8.370 nan 0.000 0.452 41 L N 1.202 122.472 121.223 0.077 0.000 2.042 41 L HA -0.169 4.171 4.340 -0.001 0.000 0.210 41 L C 1.668 178.592 176.870 0.090 0.000 1.076 41 L CA 1.858 56.706 54.840 0.014 0.000 0.749 41 L CB -0.711 41.194 42.059 -0.257 0.000 0.893 41 L HN -0.149 nan 8.230 nan 0.000 0.432 42 D N -0.646 119.871 120.400 0.196 0.000 2.144 42 D HA -0.181 4.459 4.640 -0.001 0.000 0.199 42 D C 2.336 178.735 176.300 0.165 0.000 0.984 42 D CA 1.070 55.222 54.000 0.253 0.000 0.834 42 D CB 0.039 41.000 40.800 0.268 0.000 0.955 42 D HN 0.308 nan 8.370 nan 0.000 0.465 43 R N -0.513 120.047 120.500 0.099 0.000 2.096 43 R HA -0.093 4.247 4.340 -0.001 0.000 0.235 43 R C 2.589 178.919 176.300 0.049 0.000 1.127 43 R CA 1.157 57.271 56.100 0.023 0.000 0.968 43 R CB -0.501 29.813 30.300 0.024 0.000 0.861 43 R HN 0.292 nan 8.270 nan 0.000 0.440 44 c N -0.340 118.340 118.600 0.133 0.000 2.413 44 c HA -0.175 4.394 4.570 -0.001 0.000 0.276 44 c C 2.858 177.097 174.090 0.248 0.000 1.248 44 c CA 0.413 56.866 56.329 0.205 0.000 1.742 44 c CB -0.826 41.922 42.510 0.397 0.000 2.017 44 c HN 0.628 nan 8.230 nan 0.000 0.481 45 c N -0.329 118.456 118.600 0.307 0.000 2.450 45 c HA -0.105 4.464 4.570 -0.001 0.000 0.279 45 c C 2.741 176.944 174.090 0.189 0.000 1.335 45 c CA 0.845 57.380 56.329 0.345 0.000 1.749 45 c CB -1.549 41.191 42.510 0.383 0.000 1.963 45 c HN 0.690 nan 8.230 nan 0.000 0.501 46 Q N 1.066 120.838 119.800 -0.046 0.000 2.050 46 Q HA -0.217 4.123 4.340 -0.001 0.000 0.202 46 Q C 2.340 178.233 176.000 -0.178 0.000 0.980 46 Q CA 2.419 57.959 55.803 -0.439 0.000 0.840 46 Q CB -0.286 27.944 28.738 -0.846 0.000 0.898 46 Q HN 0.732 nan 8.270 nan 0.000 0.424 47 T N -1.590 112.915 114.554 -0.082 0.000 2.821 47 T HA -0.218 4.131 4.350 -0.001 0.000 0.267 47 T C 1.810 176.494 174.700 -0.026 0.000 1.046 47 T CA 1.403 63.474 62.100 -0.049 0.000 1.139 47 T CB -0.565 68.284 68.868 -0.032 0.000 0.871 47 T HN 0.475 nan 8.240 nan 0.000 0.454 48 H N 1.027 120.034 119.070 -0.106 0.000 2.319 48 H HA -0.103 4.452 4.556 -0.001 0.000 0.299 48 H C 1.702 176.879 175.328 -0.252 0.000 1.092 48 H CA 2.070 57.986 56.048 -0.220 0.000 1.302 48 H CB -0.202 29.419 29.762 -0.236 0.000 1.373 48 H HN 0.405 nan 8.280 nan 0.000 0.497 49 D N 0.282 120.613 120.400 -0.116 0.000 2.117 49 D HA -0.130 4.510 4.640 -0.001 0.000 0.197 49 D C 1.955 178.239 176.300 -0.027 0.000 0.987 49 D CA 0.770 54.732 54.000 -0.063 0.000 0.829 49 D CB -0.430 40.470 40.800 0.166 0.000 0.961 49 D HN 0.371 nan 8.370 nan 0.000 0.460 50 N N 0.114 118.799 118.700 -0.025 0.000 2.166 50 N HA -0.120 4.620 4.740 -0.001 0.000 0.186 50 N C 1.865 177.368 175.510 -0.013 0.000 1.019 50 N CA 0.408 53.453 53.050 -0.008 0.000 0.856 50 N CB -0.745 37.727 38.487 -0.026 0.000 0.993 50 N HN 0.214 nan 8.380 nan 0.000 0.426 51 c N 0.083 118.650 118.600 -0.055 0.000 2.429 51 c HA -0.102 4.467 4.570 -0.001 0.000 0.277 51 c C 2.344 176.467 174.090 0.054 0.000 1.262 51 c CA 0.404 56.713 56.329 -0.033 0.000 1.733 51 c CB -1.326 41.135 42.510 -0.082 0.000 2.010 51 c HN 0.368 nan 8.230 nan 0.000 0.483 52 Y N 1.818 121.998 120.300 -0.200 0.000 2.181 52 Y HA -0.080 4.469 4.550 -0.001 0.000 0.288 52 Y C 2.479 178.331 175.900 -0.081 0.000 1.146 52 Y CA 1.648 59.654 58.100 -0.157 0.000 1.164 52 Y CB -1.068 37.294 38.460 -0.164 0.000 0.982 52 Y HN 0.414 nan 8.280 nan 0.000 0.515 53 N N 0.160 118.924 118.700 0.108 0.000 2.149 53 N HA -0.149 4.591 4.740 -0.001 0.000 0.188 53 N C 1.735 177.259 175.510 0.024 0.000 1.019 53 N CA 1.218 54.299 53.050 0.052 0.000 0.857 53 N CB -0.214 38.301 38.487 0.048 0.000 0.997 53 N HN 0.361 nan 8.380 nan 0.000 0.426 54 E N 0.843 121.055 120.200 0.020 0.000 2.047 54 E HA -0.017 4.333 4.350 -0.001 0.000 0.191 54 E C 1.899 178.496 176.600 -0.005 0.000 0.987 54 E CA 0.792 57.194 56.400 0.005 0.000 0.799 54 E CB -0.335 29.366 29.700 0.001 0.000 0.752 54 E HN 0.315 nan 8.360 nan 0.000 0.449 55 A N 1.319 124.135 122.820 -0.008 0.000 1.972 55 A HA -0.209 4.111 4.320 -0.001 0.000 0.219 55 A C 1.925 179.485 177.584 -0.039 0.000 1.169 55 A CA 1.523 53.541 52.037 -0.031 0.000 0.635 55 A CB -0.498 18.467 19.000 -0.059 0.000 0.810 55 A HN 0.204 nan 8.150 nan 0.000 0.446 56 E N 0.051 120.229 120.200 -0.037 0.000 2.401 56 E HA -0.134 4.216 4.350 -0.001 0.000 0.199 56 E C 1.221 177.808 176.600 -0.022 0.000 1.023 56 E CA 0.681 57.060 56.400 -0.035 0.000 0.859 56 E CB -0.113 29.567 29.700 -0.032 0.000 0.780 56 E HN 0.528 nan 8.360 nan 0.000 0.523 57 N N 0.313 119.004 118.700 -0.015 0.000 2.396 57 N HA -0.022 4.717 4.740 -0.001 0.000 0.180 57 N C 0.276 175.779 175.510 -0.012 0.000 1.028 57 N CA 0.562 53.605 53.050 -0.011 0.000 0.893 57 N CB 0.119 38.602 38.487 -0.007 0.000 0.967 57 N HN 0.165 nan 8.380 nan 0.000 0.440 58 I N 0.727 121.288 120.570 -0.015 0.000 2.496 58 I HA -0.039 4.130 4.170 -0.001 0.000 0.285 58 I C 0.847 176.957 176.117 -0.012 0.000 1.080 58 I CA -0.214 61.078 61.300 -0.013 0.000 1.404 58 I CB 0.723 38.715 38.000 -0.013 0.000 1.403 58 I HN -0.078 nan 8.210 nan 0.000 0.539 59 S N 5.141 120.835 115.700 -0.009 0.000 2.596 59 S HA 0.146 4.615 4.470 -0.001 0.000 0.298 59 S C 1.189 175.784 174.600 -0.009 0.000 1.255 59 S CA 0.519 58.713 58.200 -0.009 0.000 1.083 59 S CB -0.265 62.930 63.200 -0.007 0.000 0.837 59 S HN 1.105 nan 8.310 nan 0.000 0.499 60 G N 3.392 112.185 108.800 -0.012 0.000 2.179 60 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.257 60 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.257 60 G C 0.342 175.238 174.900 -0.006 0.000 1.010 60 G CA 0.190 45.283 45.100 -0.011 0.000 0.736 60 G HN 1.055 nan 8.290 nan 0.000 0.513 61 c N 1.175 119.769 118.600 -0.011 0.000 2.265 61 c HA 0.750 5.320 4.570 -0.001 0.000 0.332 61 c C 0.838 174.916 174.090 -0.020 0.000 1.248 61 c CA -0.881 55.440 56.329 -0.013 0.000 1.727 61 c CB -0.402 42.094 42.510 -0.023 0.000 2.348 61 c HN 0.425 nan 8.230 nan 0.000 0.519 62 R N 5.930 126.434 120.500 0.006 0.000 2.363 62 R HA 0.239 4.579 4.340 -0.001 0.000 0.297 62 R C -2.138 174.169 176.300 0.013 0.000 1.208 62 R CA -1.329 54.798 56.100 0.046 0.000 1.121 62 R CB 1.163 31.552 30.300 0.150 0.000 1.124 62 R HN 0.482 nan 8.270 nan 0.000 0.561 63 P HA -0.200 nan 4.420 nan 0.000 0.217 63 P C 0.588 177.737 177.300 -0.252 0.000 1.148 63 P CA 1.253 64.075 63.100 -0.463 0.000 0.828 63 P CB 0.142 31.071 31.700 -1.284 0.000 0.783 64 Y N -2.620 117.476 120.300 -0.339 0.000 2.439 64 Y HA -0.010 4.540 4.550 -0.001 0.000 0.292 64 Y C 1.800 177.322 175.900 -0.630 0.000 1.130 64 Y CA 0.534 58.368 58.100 -0.444 0.000 1.254 64 Y CB -0.864 37.208 38.460 -0.646 0.000 1.000 64 Y HN -0.000 nan 8.280 nan 0.000 0.554 65 F N -1.076 118.936 119.950 0.104 0.000 2.740 65 F HA 0.224 4.750 4.527 -0.001 0.000 0.304 65 F C 0.979 176.778 175.800 -0.003 0.000 1.098 65 F CA -0.555 57.474 58.000 0.049 0.000 1.258 65 F CB 0.030 39.055 39.000 0.041 0.000 1.061 65 F HN -0.413 nan 8.300 nan 0.000 0.598 66 K N 1.748 122.224 120.400 0.127 0.000 2.412 66 K HA 0.118 4.437 4.320 -0.001 0.000 0.284 66 K C -0.370 176.220 176.600 -0.016 0.000 1.046 66 K CA 0.406 56.734 56.287 0.069 0.000 0.999 66 K CB 0.175 32.716 32.500 0.068 0.000 0.941 66 K HN -0.076 nan 8.250 nan 0.000 0.474 67 T N 6.315 120.857 114.554 -0.020 0.000 2.729 67 T HA 0.237 4.587 4.350 -0.001 0.000 0.296 67 T C -0.580 174.101 174.700 -0.032 0.000 0.928 67 T CA -0.248 61.786 62.100 -0.109 0.000 1.045 67 T CB -0.236 68.612 68.868 -0.033 0.000 0.902 67 T HN 0.484 nan 8.240 nan 0.000 0.500 68 Y N 0.790 121.143 120.300 0.088 0.000 2.618 68 Y HA 0.800 5.350 4.550 -0.001 0.000 0.326 68 Y C 0.413 176.408 175.900 0.157 0.000 1.168 68 Y CA -2.008 56.146 58.100 0.090 0.000 1.269 68 Y CB 0.484 38.976 38.460 0.053 0.000 1.388 68 Y HN 0.413 nan 8.280 nan 0.000 0.528 69 S N 1.040 117.007 115.700 0.444 0.000 2.456 69 S HA 0.653 5.123 4.470 -0.001 0.000 0.316 69 S C -1.512 173.334 174.600 0.410 0.000 1.089 69 S CA -0.430 57.967 58.200 0.329 0.000 1.101 69 S CB -0.560 62.741 63.200 0.169 0.000 0.995 69 S HN 0.747 nan 8.310 nan 0.000 0.468 70 Y N 1.543 121.958 120.300 0.192 0.000 2.670 70 Y HA 0.783 5.332 4.550 -0.001 0.000 0.334 70 Y C -1.150 174.800 175.900 0.084 0.000 1.185 70 Y CA -1.211 56.967 58.100 0.131 0.000 1.053 70 Y CB 0.847 39.416 38.460 0.182 0.000 1.298 70 Y HN 0.570 nan 8.280 nan 0.000 0.459 71 E N 0.873 121.011 120.200 -0.103 0.000 2.314 71 E HA 0.589 4.938 4.350 -0.001 0.000 0.272 71 E C -2.115 174.456 176.600 -0.047 0.000 0.884 71 E CA -0.909 55.366 56.400 -0.210 0.000 0.753 71 E CB 2.311 31.958 29.700 -0.088 0.000 1.213 71 E HN 0.949 nan 8.360 nan 0.000 0.432 72 c N 3.644 122.196 118.600 -0.080 0.000 2.356 72 c HA 0.693 5.262 4.570 -0.001 0.000 0.324 72 c C -1.076 173.004 174.090 -0.017 0.000 1.167 72 c CA 0.098 56.437 56.329 0.017 0.000 1.420 72 c CB -0.135 42.422 42.510 0.078 0.000 2.036 72 c HN 0.682 nan 8.230 nan 0.000 0.435 73 T N 4.437 118.986 114.554 -0.008 0.000 2.971 73 T HA 0.367 4.716 4.350 -0.001 0.000 0.304 73 T C -0.496 174.201 174.700 -0.005 0.000 1.038 73 T CA -0.266 61.826 62.100 -0.013 0.000 1.007 73 T CB 1.635 70.491 68.868 -0.020 0.000 1.055 73 T HN 0.711 nan 8.240 nan 0.000 0.451 74 Q N 1.261 121.058 119.800 -0.005 0.000 2.451 74 Q HA -0.251 4.089 4.340 -0.001 0.000 0.305 74 Q C 1.051 177.051 176.000 0.000 0.000 1.345 74 Q CA 1.033 56.835 55.803 -0.002 0.000 0.854 74 Q CB -1.674 27.062 28.738 -0.003 0.000 1.162 74 Q HN 1.424 nan 8.270 nan 0.000 0.440 75 G N -1.494 107.307 108.800 0.002 0.000 2.162 75 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.260 75 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.260 75 G C 0.082 174.985 174.900 0.005 0.000 0.976 75 G CA 0.472 45.574 45.100 0.003 0.000 0.655 75 G HN 0.362 nan 8.290 nan 0.000 0.533 76 T N 0.453 115.011 114.554 0.007 0.000 2.824 76 T HA 0.606 4.956 4.350 -0.001 0.000 0.282 76 T C -0.792 173.922 174.700 0.023 0.000 0.993 76 T CA -0.512 61.594 62.100 0.010 0.000 0.967 76 T CB 2.097 70.969 68.868 0.006 0.000 0.960 76 T HN 0.281 nan 8.240 nan 0.000 0.441 77 L N 3.482 124.723 121.223 0.030 0.000 2.282 77 L HA 0.640 4.979 4.340 -0.001 0.000 0.288 77 L C -0.129 176.773 176.870 0.053 0.000 1.033 77 L CA 0.127 55.006 54.840 0.064 0.000 0.807 77 L CB 1.292 43.381 42.059 0.050 0.000 1.209 77 L HN 0.671 nan 8.230 nan 0.000 0.423 78 T N 3.219 117.822 114.554 0.081 0.000 2.881 78 T HA 0.365 4.714 4.350 -0.001 0.000 0.290 78 T C -0.785 173.968 174.700 0.089 0.000 1.000 78 T CA -0.355 61.778 62.100 0.056 0.000 0.978 78 T CB 0.963 69.852 68.868 0.035 0.000 0.997 78 T HN 0.540 nan 8.240 nan 0.000 0.443 79 c N 4.058 122.681 118.600 0.038 0.000 2.347 79 c HA 0.431 5.001 4.570 -0.001 0.000 0.353 79 c C 0.944 175.057 174.090 0.038 0.000 1.273 79 c CA -0.947 55.400 56.329 0.030 0.000 1.861 79 c CB -0.549 41.923 42.510 -0.063 0.000 2.420 79 c HN 0.809 nan 8.230 nan 0.000 0.542 80 K N 1.616 122.057 120.400 0.068 0.000 2.107 80 K HA 0.335 4.655 4.320 -0.001 0.000 0.251 80 K C 1.361 177.983 176.600 0.037 0.000 1.012 80 K CA -0.048 56.269 56.287 0.050 0.000 0.920 80 K CB 0.578 33.114 32.500 0.059 0.000 1.033 80 K HN 0.868 nan 8.250 nan 0.000 0.478 81 G N 1.015 109.831 108.800 0.027 0.000 2.598 81 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.215 81 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.215 81 G C 0.703 175.618 174.900 0.025 0.000 1.131 81 G CA 0.409 45.521 45.100 0.021 0.000 0.785 81 G HN 0.791 nan 8.290 nan 0.000 0.539 82 D N 0.435 120.856 120.400 0.035 0.000 2.363 82 D HA -0.038 4.602 4.640 -0.001 0.000 0.226 82 D C 0.176 176.503 176.300 0.046 0.000 1.020 82 D CA -0.210 53.812 54.000 0.037 0.000 0.892 82 D CB -0.309 40.513 40.800 0.037 0.000 0.900 82 D HN 0.009 nan 8.370 nan 0.000 0.531 83 N N 2.337 121.067 118.700 0.051 0.000 2.497 83 N HA 0.015 4.754 4.740 -0.001 0.000 0.268 83 N C 0.482 176.015 175.510 0.038 0.000 1.171 83 N CA -0.222 52.864 53.050 0.059 0.000 0.948 83 N CB 0.764 39.286 38.487 0.058 0.000 1.069 83 N HN 0.341 nan 8.380 nan 0.000 0.460 84 N N 0.854 119.578 118.700 0.040 0.000 2.294 84 N HA 0.107 4.846 4.740 -0.001 0.000 0.248 84 N C 0.976 176.497 175.510 0.019 0.000 1.300 84 N CA -0.190 52.876 53.050 0.026 0.000 0.925 84 N CB 0.034 38.536 38.487 0.025 0.000 1.188 84 N HN 0.385 nan 8.380 nan 0.000 0.512 85 A N -0.400 122.426 122.820 0.010 0.000 1.883 85 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 85 A C 2.589 180.173 177.584 0.000 0.000 1.186 85 A CA 1.924 53.962 52.037 0.002 0.000 0.624 85 A CB -1.438 17.561 19.000 -0.001 0.000 0.822 85 A HN 0.843 nan 8.150 nan 0.000 0.444 86 c N -0.722 117.882 118.600 0.006 0.000 2.413 86 c HA 0.024 4.593 4.570 -0.001 0.000 0.277 86 c C 3.180 177.282 174.090 0.020 0.000 1.228 86 c CA 1.524 57.856 56.329 0.006 0.000 1.731 86 c CB -1.398 41.118 42.510 0.012 0.000 2.042 86 c HN 0.701 nan 8.230 nan 0.000 0.468 87 A N 0.461 123.312 122.820 0.051 0.000 1.883 87 A HA 0.051 4.370 4.320 -0.001 0.000 0.217 87 A C 2.506 180.105 177.584 0.024 0.000 1.186 87 A CA 2.579 54.679 52.037 0.106 0.000 0.624 87 A CB -1.293 17.788 19.000 0.134 0.000 0.822 87 A HN 0.948 nan 8.150 nan 0.000 0.444 88 A N -0.851 121.967 122.820 -0.003 0.000 1.902 88 A HA -0.080 4.239 4.320 -0.001 0.000 0.217 88 A C 2.480 180.016 177.584 -0.079 0.000 1.181 88 A CA 2.152 54.162 52.037 -0.045 0.000 0.623 88 A CB -0.914 18.073 19.000 -0.023 0.000 0.818 88 A HN 0.451 nan 8.150 nan 0.000 0.443 89 S N -0.603 115.066 115.700 -0.053 0.000 2.348 89 S HA -0.124 4.345 4.470 -0.001 0.000 0.221 89 S C 1.953 176.506 174.600 -0.077 0.000 1.033 89 S CA 1.487 59.654 58.200 -0.055 0.000 1.010 89 S CB -0.460 62.718 63.200 -0.036 0.000 0.891 89 S HN 0.341 nan 8.310 nan 0.000 0.442 90 V N 0.666 120.534 119.914 -0.076 0.000 2.295 90 V HA -0.220 3.900 4.120 -0.001 0.000 0.246 90 V C 2.544 178.511 176.094 -0.211 0.000 1.049 90 V CA 1.695 63.950 62.300 -0.075 0.000 1.024 90 V CB -0.829 30.991 31.823 -0.006 0.000 0.648 90 V HN 0.714 nan 8.190 nan 0.000 0.447 91 c N 0.424 118.727 118.600 -0.496 0.000 2.413 91 c HA -0.221 4.349 4.570 -0.001 0.000 0.276 91 c C 2.621 176.441 174.090 -0.451 0.000 1.248 91 c CA 1.839 57.585 56.329 -0.972 0.000 1.742 91 c CB -1.050 40.916 42.510 -0.907 0.000 2.017 91 c HN 0.727 nan 8.230 nan 0.000 0.481 92 D N -0.639 119.608 120.400 -0.254 0.000 2.117 92 D HA -0.117 4.523 4.640 -0.001 0.000 0.197 92 D C 2.201 178.429 176.300 -0.121 0.000 0.987 92 D CA 1.741 55.649 54.000 -0.153 0.000 0.829 92 D CB -0.287 40.453 40.800 -0.100 0.000 0.961 92 D HN 0.600 nan 8.370 nan 0.000 0.460 93 c N 0.469 119.015 118.600 -0.091 0.000 2.413 93 c HA -0.130 4.440 4.570 -0.001 0.000 0.276 93 c C 2.253 176.323 174.090 -0.032 0.000 1.236 93 c CA 0.797 57.102 56.329 -0.040 0.000 1.735 93 c CB -0.923 41.588 42.510 0.002 0.000 2.031 93 c HN 0.421 nan 8.230 nan 0.000 0.474 94 D N -0.043 120.294 120.400 -0.106 0.000 2.097 94 D HA -0.111 4.529 4.640 -0.001 0.000 0.197 94 D C 2.316 178.540 176.300 -0.126 0.000 0.984 94 D CA 0.963 54.835 54.000 -0.214 0.000 0.826 94 D CB -0.524 40.201 40.800 -0.124 0.000 0.973 94 D HN 0.474 nan 8.370 nan 0.000 0.460 95 R N 0.399 120.808 120.500 -0.151 0.000 2.083 95 R HA -0.082 4.257 4.340 -0.001 0.000 0.237 95 R C 2.370 178.598 176.300 -0.120 0.000 1.137 95 R CA 0.949 56.977 56.100 -0.120 0.000 0.951 95 R CB -0.373 29.858 30.300 -0.116 0.000 0.851 95 R HN 0.178 nan 8.270 nan 0.000 0.434 96 L N 0.180 121.334 121.223 -0.116 0.000 2.083 96 L HA -0.112 4.228 4.340 -0.001 0.000 0.209 96 L C 2.716 179.487 176.870 -0.164 0.000 1.083 96 L CA 1.222 55.998 54.840 -0.106 0.000 0.752 96 L CB -0.492 41.523 42.059 -0.074 0.000 0.899 96 L HN 0.354 nan 8.230 nan 0.000 0.433 97 A N -0.015 122.658 122.820 -0.245 0.000 1.898 97 A HA -0.111 4.209 4.320 -0.001 0.000 0.216 97 A C 2.549 179.631 177.584 -0.836 0.000 1.181 97 A CA 1.506 53.236 52.037 -0.513 0.000 0.620 97 A CB -0.655 17.923 19.000 -0.703 0.000 0.819 97 A HN 0.373 nan 8.150 nan 0.000 0.442 98 A N 0.053 122.549 122.820 -0.540 0.000 1.908 98 A HA -0.123 4.197 4.320 -0.001 0.000 0.218 98 A C 2.119 179.537 177.584 -0.277 0.000 1.181 98 A CA 1.641 53.391 52.037 -0.478 0.000 0.627 98 A CB -0.629 18.229 19.000 -0.237 0.000 0.818 98 A HN 0.504 nan 8.150 nan 0.000 0.445 99 I N -1.135 119.327 120.570 -0.181 0.000 2.252 99 I HA -0.271 3.898 4.170 -0.001 0.000 0.245 99 I C 2.680 178.769 176.117 -0.047 0.000 1.102 99 I CA 1.145 62.394 61.300 -0.086 0.000 1.385 99 I CB -0.423 37.538 38.000 -0.064 0.000 1.064 99 I HN 0.551 nan 8.210 nan 0.000 0.414 100 c N 0.877 119.438 118.600 -0.066 0.000 2.429 100 c HA -0.207 4.362 4.570 -0.001 0.000 0.277 100 c C 2.841 177.028 174.090 0.162 0.000 1.262 100 c CA 0.648 56.996 56.329 0.032 0.000 1.733 100 c CB -1.056 41.471 42.510 0.029 0.000 2.010 100 c HN 0.424 nan 8.230 nan 0.000 0.483 101 F N 1.768 121.662 119.950 -0.093 0.000 2.161 101 F HA -0.010 4.516 4.527 -0.001 0.000 0.300 101 F C 2.633 178.401 175.800 -0.053 0.000 1.089 101 F CA 1.180 59.102 58.000 -0.129 0.000 1.282 101 F CB -1.616 37.112 39.000 -0.454 0.000 1.010 101 F HN 0.320 nan 8.300 nan 0.000 0.485 102 A N -0.310 122.584 122.820 0.123 0.000 2.067 102 A HA 0.037 4.356 4.320 -0.001 0.000 0.219 102 A C 2.431 180.066 177.584 0.085 0.000 1.158 102 A CA 1.590 53.676 52.037 0.082 0.000 0.661 102 A CB -1.223 17.795 19.000 0.030 0.000 0.801 102 A HN 0.374 nan 8.150 nan 0.000 0.452 103 G N -1.602 107.249 108.800 0.084 0.000 3.126 103 G HA2 0.456 4.415 3.960 -0.001 0.000 0.224 103 G HA3 0.456 4.415 3.960 -0.001 0.000 0.224 103 G C 0.433 175.381 174.900 0.080 0.000 1.142 103 G CA 0.646 45.787 45.100 0.069 0.000 0.759 103 G HN 0.721 nan 8.290 nan 0.000 0.550 104 A N 0.976 123.860 122.820 0.108 0.000 2.306 104 A HA 0.743 5.062 4.320 -0.001 0.000 0.314 104 A C -2.430 175.214 177.584 0.099 0.000 1.164 104 A CA -1.290 50.805 52.037 0.097 0.000 0.822 104 A CB 0.806 19.867 19.000 0.101 0.000 1.130 104 A HN 0.094 nan 8.150 nan 0.000 0.496 105 P HA 0.161 nan 4.420 nan 0.000 0.268 105 P C -1.229 176.130 177.300 0.098 0.000 1.205 105 P CA 0.357 63.511 63.100 0.089 0.000 0.771 105 P CB 0.140 31.881 31.700 0.069 0.000 0.858 106 Y N 2.894 123.187 120.300 -0.011 0.000 2.342 106 Y HA 0.366 4.916 4.550 -0.001 0.000 0.338 106 Y C -0.053 175.884 175.900 0.062 0.000 0.965 106 Y CA -0.788 57.284 58.100 -0.047 0.000 1.159 106 Y CB 0.752 39.111 38.460 -0.168 0.000 1.157 106 Y HN 0.241 nan 8.280 nan 0.000 0.486 107 N N 4.999 123.693 118.700 -0.009 0.000 2.501 107 N HA 0.118 4.857 4.740 -0.001 0.000 0.245 107 N C 0.212 175.723 175.510 0.002 0.000 0.974 107 N CA -0.247 52.828 53.050 0.043 0.000 0.941 107 N CB 0.746 39.239 38.487 0.011 0.000 1.122 107 N HN 0.735 nan 8.380 nan 0.000 0.507 108 D N 2.683 123.165 120.400 0.137 0.000 2.203 108 D HA -0.178 4.461 4.640 -0.001 0.000 0.199 108 D C 1.424 177.746 176.300 0.037 0.000 0.997 108 D CA 1.282 55.375 54.000 0.155 0.000 0.863 108 D CB -0.004 40.860 40.800 0.106 0.000 0.928 108 D HN 0.703 nan 8.370 nan 0.000 0.458 109 A N 0.306 123.110 122.820 -0.027 0.000 2.070 109 A HA -0.153 4.166 4.320 -0.001 0.000 0.220 109 A C 1.765 179.252 177.584 -0.162 0.000 1.159 109 A CA 1.169 53.166 52.037 -0.066 0.000 0.656 109 A CB -0.592 18.373 19.000 -0.060 0.000 0.800 109 A HN 0.298 nan 8.150 nan 0.000 0.453 110 N N -2.280 116.228 118.700 -0.321 0.000 2.336 110 N HA 0.098 4.838 4.740 -0.001 0.000 0.189 110 N C -0.192 174.855 175.510 -0.772 0.000 1.113 110 N CA -0.311 52.357 53.050 -0.636 0.000 0.858 110 N CB 0.114 38.016 38.487 -0.976 0.000 0.970 110 N HN 0.571 nan 8.380 nan 0.000 0.471 111 Y N 2.492 122.496 120.300 -0.493 0.000 2.442 111 Y HA -0.015 4.535 4.550 -0.000 0.000 0.330 111 Y C 0.826 176.628 175.900 -0.164 0.000 1.129 111 Y CA -0.275 57.691 58.100 -0.224 0.000 1.365 111 Y CB 0.084 38.553 38.460 0.015 0.000 1.233 111 Y HN 0.181 nan 8.280 nan 0.000 0.529 112 N N 5.046 123.298 118.700 -0.746 0.000 2.714 112 N HA -0.245 4.494 4.740 -0.001 0.000 0.253 112 N C -0.676 174.665 175.510 -0.283 0.000 1.024 112 N CA 0.401 53.109 53.050 -0.569 0.000 0.726 112 N CB -0.820 37.295 38.487 -0.620 0.000 0.908 112 N HN 0.754 nan 8.380 nan 0.000 0.542 113 I N -2.464 117.953 120.570 -0.255 0.000 3.021 113 I HA 0.285 4.455 4.170 -0.001 0.000 0.303 113 I C 0.594 176.626 176.117 -0.141 0.000 1.044 113 I CA -0.522 60.670 61.300 -0.180 0.000 1.266 113 I CB 0.639 38.527 38.000 -0.187 0.000 1.447 113 I HN -0.046 nan 8.210 nan 0.000 0.593 114 D N 3.636 123.972 120.400 -0.106 0.000 2.402 114 D HA 0.183 4.822 4.640 -0.001 0.000 0.235 114 D C 0.957 177.208 176.300 -0.082 0.000 1.226 114 D CA 0.005 53.956 54.000 -0.083 0.000 0.918 114 D CB 0.568 41.330 40.800 -0.064 0.000 1.043 114 D HN 0.636 nan 8.370 nan 0.000 0.506 115 L N 3.418 124.589 121.223 -0.086 0.000 2.012 115 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 115 L C 2.501 179.330 176.870 -0.069 0.000 1.073 115 L CA 1.057 55.845 54.840 -0.087 0.000 0.748 115 L CB -0.433 41.574 42.059 -0.086 0.000 0.891 115 L HN 0.383 nan 8.230 nan 0.000 0.431 116 K N 0.477 120.845 120.400 -0.054 0.000 2.113 116 K HA -0.216 4.103 4.320 -0.001 0.000 0.208 116 K C 2.026 178.602 176.600 -0.039 0.000 1.047 116 K CA 1.628 57.891 56.287 -0.041 0.000 0.928 116 K CB -0.051 32.431 32.500 -0.032 0.000 0.716 116 K HN 0.316 nan 8.250 nan 0.000 0.446 117 A N 0.557 123.351 122.820 -0.042 0.000 1.984 117 A HA 0.041 4.361 4.320 -0.001 0.000 0.214 117 A C 1.725 179.285 177.584 -0.039 0.000 1.173 117 A CA 0.660 52.675 52.037 -0.037 0.000 0.673 117 A CB 0.020 18.998 19.000 -0.036 0.000 0.830 117 A HN 0.280 nan 8.150 nan 0.000 0.453 118 R N -2.026 118.443 120.500 -0.051 0.000 2.404 118 R HA 0.186 4.525 4.340 -0.001 0.000 0.237 118 R C -0.144 176.124 176.300 -0.054 0.000 0.907 118 R CA 0.246 56.316 56.100 -0.051 0.000 1.063 118 R CB 0.344 30.606 30.300 -0.063 0.000 1.134 118 R HN 0.423 nan 8.270 nan 0.000 0.529 119 c N 1.560 120.121 118.600 -0.066 0.000 2.741 119 c HA 0.359 4.929 4.570 -0.001 0.000 0.267 119 c C 0.114 174.166 174.090 -0.064 0.000 1.549 119 c CA -1.126 55.153 56.329 -0.083 0.000 1.772 119 c CB -1.342 41.083 42.510 -0.142 0.000 2.962 119 c HN 0.317 nan 8.230 nan 0.000 0.514 120 N N 0.000 118.678 118.700 -0.037 0.000 1.763 120 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 120 N CA 0.000 53.037 53.050 -0.022 0.000 0.885 120 N CB 0.000 38.477 38.487 -0.016 0.000 1.341 120 N HN 0.000 nan 8.380 nan 0.000 0.667