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 2not_1_B DATA FIRST_RESID 1 DATA SEQUENCE NLVQFSYLIQ cANHGRRPTR HYMDYGcYcG WGGSGTPVDE LDRccKIHDD DATA SEQUENCE cYSDAEKXKG cXXXXXSPKM SAYDYYcGEN GPYcRNIKKK cLRFVcDcDV DATA SEQUENCE EAAFcFAKAP YNNANWNIDT KKRcQ 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 0.000 175.622 175.510 0.186 0.000 1.280 1 N CA 0.000 53.100 53.050 0.083 0.000 0.885 1 N CB 0.000 38.510 38.487 0.037 0.000 1.341 2 L N 0.459 121.822 121.223 0.233 0.000 2.187 2 L HA -0.008 4.337 4.340 0.007 0.000 0.213 2 L C 1.147 178.190 176.870 0.287 0.000 1.100 2 L CA 1.592 56.628 54.840 0.326 0.000 0.765 2 L CB -0.304 41.919 42.059 0.275 0.000 0.904 2 L HN 0.616 nan 8.230 nan 0.000 0.437 3 V N 0.406 120.448 119.914 0.214 0.000 2.223 3 V HA -0.338 3.786 4.120 0.007 0.000 0.244 3 V C 2.529 178.826 176.094 0.339 0.000 1.045 3 V CA 2.242 64.690 62.300 0.247 0.000 1.000 3 V CB -1.051 30.875 31.823 0.172 0.000 0.635 3 V HN 0.749 nan 8.190 nan 0.000 0.445 4 Q N -0.825 119.062 119.800 0.144 0.000 2.436 4 Q HA -0.150 4.194 4.340 0.007 0.000 0.209 4 Q C 2.086 178.135 176.000 0.082 0.000 0.965 4 Q CA 1.290 57.101 55.803 0.013 0.000 0.910 4 Q CB -0.441 28.104 28.738 -0.321 0.000 0.980 4 Q HN 0.553 nan 8.270 nan 0.000 0.491 5 F N 2.420 122.402 119.950 0.053 0.000 2.113 5 F HA -0.041 4.490 4.527 0.007 0.000 0.297 5 F C 1.997 177.796 175.800 -0.001 0.000 1.103 5 F CA 1.155 59.180 58.000 0.042 0.000 1.248 5 F CB -0.534 38.540 39.000 0.122 0.000 0.999 5 F HN -0.014 nan 8.300 nan 0.000 0.475 6 S N -0.411 115.281 115.700 -0.013 0.000 2.400 6 S HA -0.226 4.248 4.470 0.007 0.000 0.232 6 S C 1.864 176.357 174.600 -0.179 0.000 1.025 6 S CA 1.452 59.542 58.200 -0.183 0.000 0.993 6 S CB -0.708 62.438 63.200 -0.090 0.000 0.808 6 S HN 0.487 nan 8.310 nan 0.000 0.478 7 Y N 1.627 121.865 120.300 -0.102 0.000 2.200 7 Y HA 0.041 4.595 4.550 0.006 0.000 0.290 7 Y C 2.120 177.936 175.900 -0.141 0.000 1.137 7 Y CA 0.704 58.766 58.100 -0.064 0.000 1.163 7 Y CB -0.499 37.991 38.460 0.049 0.000 0.988 7 Y HN 0.156 nan 8.280 nan 0.000 0.518 8 L N -0.683 120.500 121.223 -0.066 0.000 2.131 8 L HA -0.229 4.115 4.340 0.007 0.000 0.210 8 L C 2.092 178.771 176.870 -0.318 0.000 1.092 8 L CA 1.236 55.959 54.840 -0.197 0.000 0.759 8 L CB -0.622 41.339 42.059 -0.164 0.000 0.903 8 L HN 0.286 nan 8.230 nan 0.000 0.435 9 I N -0.698 119.658 120.570 -0.356 0.000 2.163 9 I HA -0.244 3.930 4.170 0.007 0.000 0.240 9 I C 2.667 178.600 176.117 -0.306 0.000 1.081 9 I CA 1.031 62.081 61.300 -0.417 0.000 1.353 9 I CB -0.274 37.434 38.000 -0.488 0.000 1.054 9 I HN 0.307 nan 8.210 nan 0.000 0.407 10 Q N -0.221 119.433 119.800 -0.243 0.000 2.224 10 Q HA -0.199 4.145 4.340 0.007 0.000 0.203 10 Q C 2.385 178.266 176.000 -0.198 0.000 0.970 10 Q CA 1.329 57.016 55.803 -0.194 0.000 0.865 10 Q CB -0.990 27.634 28.738 -0.190 0.000 0.922 10 Q HN 0.589 nan 8.270 nan 0.000 0.445 11 c N 0.518 118.994 118.600 -0.206 0.000 2.446 11 c HA 0.014 4.588 4.570 0.007 0.000 0.277 11 c C 2.780 176.604 174.090 -0.444 0.000 1.275 11 c CA 1.117 57.315 56.329 -0.218 0.000 1.727 11 c CB -0.932 41.495 42.510 -0.139 0.000 2.010 11 c HN 0.553 nan 8.230 nan 0.000 0.486 12 A N 1.461 123.953 122.820 -0.547 0.000 1.929 12 A HA -0.092 4.232 4.320 0.007 0.000 0.216 12 A C 1.781 179.027 177.584 -0.563 0.000 1.176 12 A CA 1.749 53.355 52.037 -0.719 0.000 0.628 12 A CB -0.649 17.796 19.000 -0.926 0.000 0.816 12 A HN 0.830 nan 8.150 nan 0.000 0.444 13 N N -1.371 117.103 118.700 -0.377 0.000 2.322 13 N HA 0.007 4.751 4.740 0.007 0.000 0.194 13 N C -0.120 175.341 175.510 -0.083 0.000 1.126 13 N CA 0.456 53.401 53.050 -0.175 0.000 0.845 13 N CB -0.886 37.556 38.487 -0.075 0.000 0.976 13 N HN 0.585 nan 8.380 nan 0.000 0.475 14 H N -0.606 118.426 119.070 -0.063 0.000 2.741 14 H HA -0.089 4.471 4.556 0.008 0.000 0.305 14 H C 0.992 176.291 175.328 -0.049 0.000 1.169 14 H CA 0.694 56.717 56.048 -0.042 0.000 1.144 14 H CB -1.765 27.985 29.762 -0.019 0.000 1.397 14 H HN 0.573 nan 8.280 nan 0.000 0.409 15 G N 0.132 108.922 108.800 -0.016 0.000 2.371 15 G HA2 -0.389 3.575 3.960 0.007 0.000 0.299 15 G HA3 -0.389 3.575 3.960 0.007 0.000 0.299 15 G C 0.923 175.794 174.900 -0.048 0.000 1.014 15 G CA 0.649 45.719 45.100 -0.050 0.000 1.097 15 G HN 0.687 nan 8.290 nan 0.000 0.512 16 R N -0.980 119.493 120.500 -0.045 0.000 2.225 16 R HA 0.196 4.540 4.340 0.007 0.000 0.194 16 R C 1.345 177.566 176.300 -0.131 0.000 0.957 16 R CA 0.507 56.573 56.100 -0.057 0.000 1.042 16 R CB 0.581 30.874 30.300 -0.011 0.000 1.004 16 R HN 0.393 nan 8.270 nan 0.000 0.509 17 R N 1.070 121.476 120.500 -0.157 0.000 2.574 17 R HA 0.330 4.674 4.340 0.007 0.000 0.288 17 R C -2.851 173.244 176.300 -0.341 0.000 1.004 17 R CA -2.118 53.786 56.100 -0.326 0.000 0.895 17 R CB 1.993 32.102 30.300 -0.318 0.000 1.191 17 R HN -0.190 nan 8.270 nan 0.000 0.444 18 P HA 0.041 nan 4.420 nan 0.000 0.267 18 P C 0.075 177.258 177.300 -0.194 0.000 1.200 18 P CA -0.045 62.816 63.100 -0.399 0.000 0.772 18 P CB 0.803 32.211 31.700 -0.487 0.000 0.855 19 T N 1.254 115.790 114.554 -0.030 0.000 2.833 19 T HA -0.166 4.188 4.350 0.007 0.000 0.269 19 T C 1.718 176.523 174.700 0.175 0.000 1.054 19 T CA 1.097 63.273 62.100 0.126 0.000 1.135 19 T CB -0.348 68.516 68.868 -0.008 0.000 0.869 19 T HN 0.452 nan 8.240 nan 0.000 0.466 20 R N 0.057 120.623 120.500 0.109 0.000 2.152 20 R HA -0.149 4.195 4.340 0.007 0.000 0.232 20 R C 1.997 178.458 176.300 0.267 0.000 1.117 20 R CA 1.284 57.495 56.100 0.184 0.000 0.981 20 R CB -0.243 30.152 30.300 0.160 0.000 0.870 20 R HN 0.428 nan 8.270 nan 0.000 0.451 21 H N -1.202 117.816 119.070 -0.087 0.000 2.489 21 H HA -0.137 4.422 4.556 0.006 0.000 0.295 21 H C 0.616 175.891 175.328 -0.087 0.000 1.082 21 H CA 1.344 57.263 56.048 -0.215 0.000 1.295 21 H CB -0.080 29.242 29.762 -0.733 0.000 1.380 21 H HN 0.351 nan 8.280 nan 0.000 0.548 22 Y N -1.807 118.612 120.300 0.198 0.000 2.458 22 Y HA 0.095 4.649 4.550 0.006 0.000 0.256 22 Y C 1.584 177.553 175.900 0.115 0.000 1.159 22 Y CA -0.116 58.000 58.100 0.026 0.000 1.261 22 Y CB 0.364 38.672 38.460 -0.253 0.000 1.119 22 Y HN 0.085 nan 8.280 nan 0.000 0.524 23 M N -0.507 119.283 119.600 0.316 0.000 2.556 23 M HA 0.086 4.570 4.480 0.007 0.000 0.245 23 M C -0.199 176.223 176.300 0.203 0.000 1.128 23 M CA 0.775 56.234 55.300 0.263 0.000 1.069 23 M CB -0.238 32.502 32.600 0.233 0.000 1.469 23 M HN 0.115 nan 8.290 nan 0.000 0.494 24 D N 0.136 120.649 120.400 0.188 0.000 2.968 24 D HA 0.151 4.796 4.640 0.007 0.000 0.301 24 D C -1.775 174.488 176.300 -0.062 0.000 1.226 24 D CA -0.118 53.873 54.000 -0.015 0.000 0.746 24 D CB 0.289 40.983 40.800 -0.176 0.000 1.278 24 D HN 0.092 nan 8.370 nan 0.000 0.544 25 Y N 0.789 121.071 120.300 -0.030 0.000 2.477 25 Y HA 0.533 5.087 4.550 0.006 0.000 0.347 25 Y C 0.874 176.763 175.900 -0.018 0.000 0.981 25 Y CA 0.483 58.569 58.100 -0.024 0.000 1.033 25 Y CB 1.647 40.148 38.460 0.067 0.000 1.245 25 Y HN 0.315 nan 8.280 nan 0.000 0.455 26 G N 2.339 110.863 108.800 -0.459 0.000 2.581 26 G HA2 -0.335 3.629 3.960 0.007 0.000 0.289 26 G HA3 -0.335 3.629 3.960 0.007 0.000 0.289 26 G C 0.830 175.688 174.900 -0.070 0.000 1.303 26 G CA 0.031 44.969 45.100 -0.270 0.000 0.931 26 G HN 1.019 nan 8.290 nan 0.000 0.555 27 c N -1.459 117.154 118.600 0.022 0.000 2.481 27 c HA 0.266 4.841 4.570 0.007 0.000 0.275 27 c C 1.964 175.982 174.090 -0.121 0.000 1.419 27 c CA 1.559 57.870 56.329 -0.030 0.000 1.773 27 c CB -1.245 41.275 42.510 0.016 0.000 1.862 27 c HN 0.500 nan 8.230 nan 0.000 0.530 28 Y N -2.520 117.826 120.300 0.076 0.000 2.437 28 Y HA 0.257 4.811 4.550 0.006 0.000 0.266 28 Y C 1.302 177.295 175.900 0.155 0.000 1.077 28 Y CA -0.375 57.786 58.100 0.102 0.000 1.235 28 Y CB -0.106 38.394 38.460 0.067 0.000 1.303 28 Y HN 0.048 nan 8.280 nan 0.000 0.536 29 c N 2.257 121.050 118.600 0.321 0.000 2.520 29 c HA 0.560 5.134 4.570 0.007 0.000 0.369 29 c C 1.250 175.505 174.090 0.276 0.000 1.244 29 c CA 0.411 56.915 56.329 0.292 0.000 1.677 29 c CB -1.090 41.580 42.510 0.266 0.000 2.324 29 c HN 0.801 nan 8.230 nan 0.000 0.557 30 G N 3.324 112.317 108.800 0.322 0.000 2.526 30 G HA2 -0.174 3.790 3.960 0.007 0.000 0.225 30 G HA3 -0.174 3.790 3.960 0.007 0.000 0.225 30 G C -0.177 174.956 174.900 0.387 0.000 1.120 30 G CA -0.127 45.168 45.100 0.324 0.000 0.904 30 G HN 1.355 nan 8.290 nan 0.000 0.498 31 W N -1.337 120.064 121.300 0.167 0.000 3.157 31 W HA -0.080 4.584 4.660 0.007 0.000 0.446 31 W C 0.977 177.521 176.519 0.041 0.000 1.833 31 W CA 0.757 58.176 57.345 0.122 0.000 0.475 31 W CB -0.859 28.662 29.460 0.101 0.000 2.862 31 W HN 0.987 nan 8.180 nan 0.000 0.450 32 G N 2.810 111.745 108.800 0.225 0.000 2.692 32 G HA2 0.379 4.343 3.960 0.007 0.000 0.209 32 G HA3 0.379 4.343 3.960 0.007 0.000 0.209 32 G C 1.228 176.078 174.900 -0.083 0.000 1.166 32 G CA 0.423 45.496 45.100 -0.045 0.000 0.844 32 G HN 1.793 nan 8.290 nan 0.000 0.596 33 G N -0.774 107.711 108.800 -0.525 0.000 2.295 33 G HA2 0.038 4.002 3.960 0.007 0.000 0.287 33 G HA3 0.038 4.002 3.960 0.007 0.000 0.287 33 G C 0.094 174.867 174.900 -0.213 0.000 1.055 33 G CA 1.131 46.032 45.100 -0.333 0.000 0.922 33 G HN 1.492 nan 8.290 nan 0.000 0.503 34 S N -1.628 113.763 115.700 -0.515 0.000 2.578 34 S HA 0.776 5.250 4.470 0.007 0.000 0.285 34 S C 0.401 174.901 174.600 -0.168 0.000 1.126 34 S CA 1.178 59.260 58.200 -0.197 0.000 0.878 34 S CB 0.988 64.122 63.200 -0.109 0.000 1.091 34 S HN 2.531 nan 8.310 nan 0.000 0.450 35 G N 2.402 111.212 108.800 0.017 0.000 2.741 35 G HA2 -0.125 3.839 3.960 0.007 0.000 0.222 35 G HA3 -0.125 3.839 3.960 0.007 0.000 0.222 35 G C -0.397 174.614 174.900 0.186 0.000 1.364 35 G CA -0.205 44.934 45.100 0.066 0.000 0.866 35 G HN 1.209 nan 8.290 nan 0.000 0.555 36 T N 3.325 117.960 114.554 0.134 0.000 2.780 36 T HA 0.552 4.906 4.350 0.007 0.000 0.294 36 T C -2.106 172.700 174.700 0.175 0.000 0.949 36 T CA -0.345 61.834 62.100 0.132 0.000 1.074 36 T CB 1.427 70.334 68.868 0.064 0.000 0.910 36 T HN 0.519 nan 8.240 nan 0.000 0.501 37 P HA 0.030 nan 4.420 nan 0.000 0.263 37 P C 1.111 178.462 177.300 0.085 0.000 1.195 37 P CA -0.222 62.967 63.100 0.148 0.000 0.762 37 P CB 0.407 32.095 31.700 -0.020 0.000 0.799 38 V N -0.142 119.821 119.914 0.082 0.000 3.041 38 V HA 0.074 4.198 4.120 0.007 0.000 0.260 38 V C 0.605 176.722 176.094 0.038 0.000 1.105 38 V CA 1.272 63.591 62.300 0.031 0.000 1.125 38 V CB -0.362 31.443 31.823 -0.030 0.000 0.730 38 V HN 0.405 nan 8.190 nan 0.000 0.479 39 D N -1.107 119.339 120.400 0.076 0.000 2.626 39 D HA 0.172 4.816 4.640 0.007 0.000 0.278 39 D C 0.510 176.867 176.300 0.094 0.000 1.211 39 D CA -0.123 53.937 54.000 0.101 0.000 0.903 39 D CB 2.436 43.350 40.800 0.191 0.000 1.408 39 D HN 0.063 nan 8.370 nan 0.000 0.454 40 E N 0.231 120.485 120.200 0.090 0.000 2.047 40 E HA -0.177 4.177 4.350 0.007 0.000 0.191 40 E C 1.971 178.631 176.600 0.099 0.000 0.987 40 E CA 0.818 57.264 56.400 0.078 0.000 0.799 40 E CB 0.057 29.801 29.700 0.073 0.000 0.752 40 E HN 0.257 nan 8.360 nan 0.000 0.449 41 L N 1.577 122.868 121.223 0.114 0.000 2.131 41 L HA -0.159 4.185 4.340 0.007 0.000 0.210 41 L C 1.744 178.687 176.870 0.122 0.000 1.092 41 L CA 2.076 56.966 54.840 0.083 0.000 0.759 41 L CB -0.493 41.532 42.059 -0.056 0.000 0.903 41 L HN 0.124 nan 8.230 nan 0.000 0.435 42 D N -0.906 119.616 120.400 0.203 0.000 2.224 42 D HA -0.120 4.524 4.640 0.007 0.000 0.205 42 D C 2.253 178.609 176.300 0.095 0.000 0.965 42 D CA 0.850 54.979 54.000 0.216 0.000 0.852 42 D CB 0.118 41.054 40.800 0.227 0.000 0.947 42 D HN 0.307 nan 8.370 nan 0.000 0.494 43 R N -0.702 119.826 120.500 0.046 0.000 2.148 43 R HA -0.008 4.336 4.340 0.007 0.000 0.223 43 R C 2.397 178.701 176.300 0.005 0.000 1.088 43 R CA 0.823 56.902 56.100 -0.035 0.000 0.985 43 R CB -0.336 29.953 30.300 -0.019 0.000 0.880 43 R HN 0.280 nan 8.270 nan 0.000 0.451 44 c N -0.240 118.425 118.600 0.109 0.000 2.432 44 c HA -0.144 4.430 4.570 0.007 0.000 0.277 44 c C 2.793 177.029 174.090 0.243 0.000 1.249 44 c CA 0.323 56.767 56.329 0.192 0.000 1.725 44 c CB -0.760 41.991 42.510 0.402 0.000 2.028 44 c HN 0.609 nan 8.230 nan 0.000 0.477 45 c N 0.370 119.148 118.600 0.297 0.000 2.446 45 c HA -0.076 4.498 4.570 0.007 0.000 0.279 45 c C 2.694 176.867 174.090 0.140 0.000 1.366 45 c CA 0.936 57.455 56.329 0.316 0.000 1.763 45 c CB -1.251 41.451 42.510 0.320 0.000 1.929 45 c HN 0.679 nan 8.230 nan 0.000 0.509 46 K N 1.133 121.481 120.400 -0.087 0.000 2.001 46 K HA -0.080 4.245 4.320 0.007 0.000 0.208 46 K C 1.843 178.325 176.600 -0.197 0.000 1.048 46 K CA 1.439 57.499 56.287 -0.379 0.000 0.932 46 K CB -0.252 31.730 32.500 -0.864 0.000 0.715 46 K HN 0.404 nan 8.250 nan 0.000 0.437 47 I N 0.767 121.260 120.570 -0.129 0.000 2.208 47 I HA -0.331 3.843 4.170 0.007 0.000 0.245 47 I C 2.707 178.773 176.117 -0.086 0.000 1.097 47 I CA 1.517 62.762 61.300 -0.092 0.000 1.363 47 I CB -0.464 37.500 38.000 -0.060 0.000 1.051 47 I HN 0.432 nan 8.210 nan 0.000 0.413 48 H N 0.330 119.300 119.070 -0.167 0.000 2.389 48 H HA -0.211 4.350 4.556 0.008 0.000 0.299 48 H C 1.790 176.899 175.328 -0.365 0.000 1.081 48 H CA 1.964 57.839 56.048 -0.289 0.000 1.345 48 H CB 0.139 29.735 29.762 -0.277 0.000 1.393 48 H HN 0.293 nan 8.280 nan 0.000 0.520 49 D N 0.218 120.422 120.400 -0.327 0.000 2.144 49 D HA -0.119 4.525 4.640 0.007 0.000 0.200 49 D C 1.557 177.702 176.300 -0.258 0.000 0.978 49 D CA 1.117 54.898 54.000 -0.366 0.000 0.833 49 D CB -0.208 40.435 40.800 -0.263 0.000 0.961 49 D HN 0.341 nan 8.370 nan 0.000 0.470 50 D N -0.807 119.485 120.400 -0.180 0.000 2.224 50 D HA -0.101 4.543 4.640 0.007 0.000 0.205 50 D C 2.010 178.286 176.300 -0.041 0.000 0.965 50 D CA 0.343 54.283 54.000 -0.100 0.000 0.852 50 D CB -0.556 40.194 40.800 -0.084 0.000 0.947 50 D HN 0.260 nan 8.370 nan 0.000 0.494 51 c N 0.226 118.776 118.600 -0.084 0.000 2.446 51 c HA -0.171 4.404 4.570 0.007 0.000 0.277 51 c C 2.379 176.586 174.090 0.194 0.000 1.275 51 c CA 0.369 56.698 56.329 -0.001 0.000 1.727 51 c CB -1.270 41.154 42.510 -0.144 0.000 2.010 51 c HN 0.282 nan 8.230 nan 0.000 0.486 52 Y N 1.445 121.657 120.300 -0.147 0.000 2.352 52 Y HA -0.056 4.500 4.550 0.009 0.000 0.292 52 Y C 2.860 178.753 175.900 -0.013 0.000 1.136 52 Y CA 1.456 59.504 58.100 -0.086 0.000 1.227 52 Y CB -1.047 37.299 38.460 -0.191 0.000 0.991 52 Y HN 0.365 nan 8.280 nan 0.000 0.545 53 S N -0.291 115.484 115.700 0.126 0.000 2.402 53 S HA -0.148 4.326 4.470 0.007 0.000 0.229 53 S C 1.554 176.187 174.600 0.055 0.000 1.021 53 S CA 1.265 59.504 58.200 0.065 0.000 0.974 53 S CB -0.170 63.039 63.200 0.016 0.000 0.800 53 S HN 0.496 nan 8.310 nan 0.000 0.484 54 D N 1.759 122.218 120.400 0.099 0.000 2.183 54 D HA 0.040 4.684 4.640 0.007 0.000 0.203 54 D C 2.105 178.319 176.300 -0.142 0.000 0.969 54 D CA 1.000 55.023 54.000 0.039 0.000 0.842 54 D CB -0.200 40.714 40.800 0.190 0.000 0.957 54 D HN 0.415 nan 8.370 nan 0.000 0.484 55 A N 1.384 124.187 122.820 -0.028 0.000 1.898 55 A HA -0.170 4.154 4.320 0.007 0.000 0.216 55 A C 2.061 179.571 177.584 -0.123 0.000 1.181 55 A CA 1.102 53.032 52.037 -0.177 0.000 0.620 55 A CB -0.398 18.669 19.000 0.112 0.000 0.819 55 A HN 0.137 nan 8.150 nan 0.000 0.442 56 E N 0.254 120.427 120.200 -0.045 0.000 2.150 56 E HA -0.098 4.256 4.350 0.007 0.000 0.193 56 E C 0.569 177.142 176.600 -0.045 0.000 0.985 56 E CA 0.599 56.978 56.400 -0.034 0.000 0.814 56 E CB -0.036 29.669 29.700 0.007 0.000 0.752 56 E HN 0.556 nan 8.360 nan 0.000 0.466 60 G N 1.115 109.862 108.800 -0.089 0.000 2.194 60 G HA2 -0.272 3.693 3.960 0.007 0.000 0.236 60 G HA3 -0.272 3.693 3.960 0.007 0.000 0.236 60 G C 0.458 175.324 174.900 -0.057 0.000 0.987 60 G CA 0.155 45.218 45.100 -0.061 0.000 0.635 60 G HN 0.266 nan 8.290 nan 0.000 0.520 68 P HA 0.014 nan 4.420 nan 0.000 0.226 68 P C 1.183 178.323 177.300 -0.267 0.000 1.153 68 P CA 0.541 63.378 63.100 -0.437 0.000 0.777 68 P CB 0.216 31.204 31.700 -1.186 0.000 0.794 69 K N -0.211 120.107 120.400 -0.137 0.000 2.021 69 K HA 0.042 4.366 4.320 0.007 0.000 0.205 69 K C 1.816 178.417 176.600 0.000 0.000 1.047 69 K CA 1.185 57.459 56.287 -0.022 0.000 0.943 69 K CB -0.281 32.226 32.500 0.012 0.000 0.725 69 K HN 0.006 nan 8.250 nan 0.000 0.439 70 M N 1.053 120.649 119.600 -0.007 0.000 2.541 70 M HA 0.069 4.553 4.480 0.007 0.000 0.252 70 M C 0.049 176.355 176.300 0.010 0.000 1.125 70 M CA 0.150 55.452 55.300 0.004 0.000 1.091 70 M CB 0.607 33.210 32.600 0.005 0.000 1.420 70 M HN -0.068 nan 8.290 nan 0.000 0.486 71 S N 2.115 117.828 115.700 0.021 0.000 2.457 71 S HA 0.328 4.802 4.470 0.007 0.000 0.294 71 S C 0.141 174.779 174.600 0.064 0.000 1.201 71 S CA -0.484 57.759 58.200 0.071 0.000 1.112 71 S CB 0.118 63.391 63.200 0.120 0.000 1.018 71 S HN 0.330 nan 8.310 nan 0.000 0.511 72 A N 4.690 127.519 122.820 0.015 0.000 2.294 72 A HA 0.601 4.925 4.320 0.007 0.000 0.316 72 A C -0.160 177.417 177.584 -0.011 0.000 1.359 72 A CA -0.750 51.234 52.037 -0.088 0.000 0.956 72 A CB -0.153 18.813 19.000 -0.057 0.000 1.155 72 A HN 0.784 nan 8.150 nan 0.000 0.544 73 Y N 0.157 120.517 120.300 0.101 0.000 2.565 73 Y HA 0.768 5.321 4.550 0.005 0.000 0.325 73 Y C -0.128 175.890 175.900 0.197 0.000 1.221 73 Y CA -1.996 56.179 58.100 0.125 0.000 1.316 73 Y CB 0.638 39.165 38.460 0.112 0.000 1.404 73 Y HN 0.419 nan 8.280 nan 0.000 0.527 74 D N 0.125 120.794 120.400 0.449 0.000 2.256 74 D HA 0.308 4.952 4.640 0.007 0.000 0.240 74 D C -1.564 175.027 176.300 0.485 0.000 1.062 74 D CA -0.229 53.966 54.000 0.326 0.000 0.832 74 D CB 0.777 41.689 40.800 0.187 0.000 1.135 74 D HN 0.616 nan 8.370 nan 0.000 0.484 75 Y N 0.971 121.423 120.300 0.253 0.000 2.609 75 Y HA 0.610 5.164 4.550 0.007 0.000 0.336 75 Y C -1.942 174.138 175.900 0.300 0.000 1.129 75 Y CA -1.494 56.773 58.100 0.278 0.000 1.040 75 Y CB 0.760 39.386 38.460 0.277 0.000 1.310 75 Y HN 0.267 nan 8.280 nan 0.000 0.460 76 Y N 0.329 120.745 120.300 0.193 0.000 2.406 76 Y HA 0.603 5.156 4.550 0.006 0.000 0.340 76 Y C -1.063 175.010 175.900 0.288 0.000 0.975 76 Y CA -2.484 55.672 58.100 0.094 0.000 1.056 76 Y CB 1.086 39.586 38.460 0.068 0.000 1.210 76 Y HN 1.087 nan 8.280 nan 0.000 0.448 77 c N 5.663 124.407 118.600 0.240 0.000 2.383 77 c HA 0.752 5.326 4.570 0.007 0.000 0.350 77 c C 1.158 175.358 174.090 0.183 0.000 1.173 77 c CA 0.485 56.910 56.329 0.160 0.000 1.645 77 c CB -1.905 40.721 42.510 0.193 0.000 2.221 77 c HN 1.134 nan 8.230 nan 0.000 0.528 78 G N 4.100 112.986 108.800 0.143 0.000 2.563 78 G HA2 0.253 4.217 3.960 0.007 0.000 0.283 78 G HA3 0.253 4.217 3.960 0.007 0.000 0.283 78 G C 0.560 175.602 174.900 0.237 0.000 1.309 78 G CA -0.250 45.021 45.100 0.284 0.000 1.022 78 G HN 0.801 nan 8.290 nan 0.000 0.501 79 E N -0.188 120.160 120.200 0.246 0.000 2.204 79 E HA -0.115 4.239 4.350 0.007 0.000 0.194 79 E C 1.931 178.689 176.600 0.263 0.000 0.989 79 E CA 0.686 57.214 56.400 0.214 0.000 0.824 79 E CB 0.102 29.901 29.700 0.164 0.000 0.756 79 E HN 0.353 nan 8.360 nan 0.000 0.477 80 N N -0.019 118.848 118.700 0.278 0.000 2.376 80 N HA 0.019 4.763 4.740 0.007 0.000 0.177 80 N C 0.891 176.517 175.510 0.193 0.000 1.024 80 N CA 1.085 54.296 53.050 0.269 0.000 0.893 80 N CB 1.047 39.709 38.487 0.291 0.000 0.980 80 N HN 0.182 nan 8.380 nan 0.000 0.439 81 G N -0.087 108.733 108.800 0.034 0.000 2.320 81 G HA2 0.010 3.974 3.960 0.007 0.000 0.274 81 G HA3 0.010 3.974 3.960 0.007 0.000 0.274 81 G C -3.203 171.453 174.900 -0.407 0.000 1.324 81 G CA -1.000 43.961 45.100 -0.232 0.000 0.957 81 G HN -0.121 nan 8.290 nan 0.000 0.481 82 P HA 0.536 nan 4.420 nan 0.000 0.271 82 P C -1.270 175.697 177.300 -0.555 0.000 1.218 82 P CA 0.222 63.099 63.100 -0.372 0.000 0.780 82 P CB 0.279 31.787 31.700 -0.319 0.000 0.901 83 Y N -0.181 120.035 120.300 -0.140 0.000 2.470 83 Y HA 0.335 4.889 4.550 0.007 0.000 0.341 83 Y C -0.188 175.750 175.900 0.064 0.000 1.021 83 Y CA -0.534 57.496 58.100 -0.117 0.000 1.025 83 Y CB 1.209 39.418 38.460 -0.419 0.000 1.266 83 Y HN 0.320 nan 8.280 nan 0.000 0.448 84 c N 2.509 121.248 118.600 0.232 0.000 2.388 84 c HA 0.422 4.996 4.570 0.007 0.000 0.362 84 c C 1.344 175.580 174.090 0.243 0.000 1.266 84 c CA -0.624 55.830 56.329 0.209 0.000 2.028 84 c CB 0.791 43.343 42.510 0.070 0.000 2.440 84 c HN 0.944 nan 8.230 nan 0.000 0.547 85 R N 0.704 121.353 120.500 0.248 0.000 2.404 85 R HA 0.094 4.439 4.340 0.007 0.000 0.237 85 R C -0.204 176.178 176.300 0.138 0.000 0.907 85 R CA -0.082 56.138 56.100 0.201 0.000 1.063 85 R CB -0.006 30.417 30.300 0.206 0.000 1.134 85 R HN 0.736 nan 8.270 nan 0.000 0.529 86 N N 0.313 119.094 118.700 0.135 0.000 2.518 86 N HA 0.146 4.890 4.740 0.007 0.000 0.266 86 N C 0.407 175.966 175.510 0.081 0.000 1.196 86 N CA 0.322 53.434 53.050 0.105 0.000 0.947 86 N CB 0.996 39.551 38.487 0.112 0.000 1.098 86 N HN -0.021 nan 8.380 nan 0.000 0.450 87 I N 0.174 120.784 120.570 0.066 0.000 4.079 87 I HA 0.042 4.216 4.170 0.007 0.000 0.276 87 I C 1.478 177.623 176.117 0.047 0.000 1.146 87 I CA -0.005 61.327 61.300 0.054 0.000 1.324 87 I CB 0.155 38.182 38.000 0.046 0.000 1.638 87 I HN 0.319 nan 8.210 nan 0.000 0.436 88 K N 1.672 122.098 120.400 0.043 0.000 2.155 88 K HA 0.032 4.356 4.320 0.007 0.000 0.203 88 K C 0.275 176.898 176.600 0.039 0.000 1.052 88 K CA 0.860 57.169 56.287 0.036 0.000 0.948 88 K CB 0.072 32.590 32.500 0.030 0.000 0.728 88 K HN 0.144 nan 8.250 nan 0.000 0.448 89 K N 2.128 122.558 120.400 0.050 0.000 2.206 89 K HA 0.048 4.372 4.320 0.007 0.000 0.268 89 K C 0.348 176.986 176.600 0.063 0.000 1.111 89 K CA -0.256 56.063 56.287 0.053 0.000 0.955 89 K CB 1.070 33.608 32.500 0.062 0.000 1.406 89 K HN -0.034 nan 8.250 nan 0.000 0.427 90 K N 0.178 120.609 120.400 0.052 0.000 2.071 90 K HA -0.266 4.058 4.320 0.007 0.000 0.217 90 K C 1.501 178.152 176.600 0.085 0.000 1.054 90 K CA 1.829 58.151 56.287 0.058 0.000 0.937 90 K CB -1.245 31.271 32.500 0.026 0.000 0.719 90 K HN 0.409 nan 8.250 nan 0.000 0.454 91 c N 0.667 119.304 118.600 0.062 0.000 2.453 91 c HA 0.106 4.680 4.570 0.007 0.000 0.277 91 c C 2.697 176.857 174.090 0.117 0.000 1.262 91 c CA 0.447 56.821 56.329 0.075 0.000 1.718 91 c CB -1.027 41.504 42.510 0.035 0.000 2.031 91 c HN 0.457 nan 8.230 nan 0.000 0.480 92 L N 0.455 121.746 121.223 0.113 0.000 2.127 92 L HA -0.154 4.190 4.340 0.007 0.000 0.211 92 L C 2.739 179.658 176.870 0.082 0.000 1.089 92 L CA 1.335 56.268 54.840 0.156 0.000 0.757 92 L CB -0.670 41.495 42.059 0.176 0.000 0.899 92 L HN 0.291 nan 8.230 nan 0.000 0.434 93 R N 0.057 120.600 120.500 0.072 0.000 2.080 93 R HA -0.121 4.223 4.340 0.007 0.000 0.222 93 R C 2.144 178.442 176.300 -0.002 0.000 1.107 93 R CA 1.188 57.301 56.100 0.022 0.000 0.980 93 R CB -0.717 29.618 30.300 0.059 0.000 0.879 93 R HN 0.181 nan 8.270 nan 0.000 0.439 94 F N 0.010 119.924 119.950 -0.061 0.000 2.075 94 F HA -0.161 4.370 4.527 0.005 0.000 0.297 94 F C 1.838 177.582 175.800 -0.092 0.000 1.113 94 F CA 1.714 59.677 58.000 -0.061 0.000 1.218 94 F CB -0.329 38.647 39.000 -0.040 0.000 0.984 94 F HN -0.145 nan 8.300 nan 0.000 0.472 95 V N -0.774 119.186 119.914 0.077 0.000 2.407 95 V HA -0.332 3.792 4.120 0.007 0.000 0.248 95 V C 2.719 178.619 176.094 -0.323 0.000 1.055 95 V CA 1.684 63.957 62.300 -0.045 0.000 1.049 95 V CB -1.000 30.839 31.823 0.026 0.000 0.662 95 V HN 0.723 nan 8.190 nan 0.000 0.455 96 c N 0.806 119.043 118.600 -0.605 0.000 2.413 96 c HA -0.194 4.381 4.570 0.007 0.000 0.277 96 c C 2.534 176.332 174.090 -0.486 0.000 1.228 96 c CA 1.587 57.325 56.329 -0.985 0.000 1.731 96 c CB -1.159 40.905 42.510 -0.743 0.000 2.042 96 c HN 0.635 nan 8.230 nan 0.000 0.468 97 D N -0.234 119.962 120.400 -0.340 0.000 2.218 97 D HA -0.094 4.550 4.640 0.007 0.000 0.204 97 D C 2.192 178.325 176.300 -0.278 0.000 0.976 97 D CA 1.268 55.106 54.000 -0.271 0.000 0.853 97 D CB -0.559 40.077 40.800 -0.274 0.000 0.939 97 D HN 0.580 nan 8.370 nan 0.000 0.481 98 c N 0.892 119.312 118.600 -0.300 0.000 2.453 98 c HA -0.092 4.482 4.570 0.007 0.000 0.277 98 c C 2.245 176.261 174.090 -0.123 0.000 1.262 98 c CA 0.412 56.632 56.329 -0.182 0.000 1.718 98 c CB -0.497 41.981 42.510 -0.054 0.000 2.031 98 c HN 0.344 nan 8.230 nan 0.000 0.480 99 D N 0.386 120.683 120.400 -0.171 0.000 2.183 99 D HA -0.065 4.579 4.640 0.007 0.000 0.203 99 D C 2.160 178.355 176.300 -0.175 0.000 0.969 99 D CA 0.923 54.755 54.000 -0.281 0.000 0.842 99 D CB -0.215 40.509 40.800 -0.128 0.000 0.957 99 D HN 0.295 nan 8.370 nan 0.000 0.484 100 V N 0.785 120.588 119.914 -0.184 0.000 2.488 100 V HA -0.159 3.965 4.120 0.007 0.000 0.246 100 V C 2.372 178.410 176.094 -0.094 0.000 1.046 100 V CA 1.281 63.488 62.300 -0.156 0.000 1.053 100 V CB -0.148 31.612 31.823 -0.105 0.000 0.679 100 V HN 0.005 nan 8.190 nan 0.000 0.458 101 E N 0.628 120.762 120.200 -0.110 0.000 2.072 101 E HA -0.129 4.226 4.350 0.007 0.000 0.191 101 E C 2.213 178.711 176.600 -0.170 0.000 0.985 101 E CA 1.501 57.852 56.400 -0.082 0.000 0.801 101 E CB -0.467 29.164 29.700 -0.115 0.000 0.750 101 E HN 0.512 nan 8.360 nan 0.000 0.452 102 A N 0.684 123.304 122.820 -0.333 0.000 1.902 102 A HA -0.093 4.231 4.320 0.007 0.000 0.217 102 A C 2.402 179.403 177.584 -0.972 0.000 1.181 102 A CA 2.025 53.664 52.037 -0.662 0.000 0.623 102 A CB -0.994 17.428 19.000 -0.963 0.000 0.818 102 A HN 0.342 nan 8.150 nan 0.000 0.443 103 A N -1.090 121.343 122.820 -0.644 0.000 1.883 103 A HA -0.084 4.240 4.320 0.007 0.000 0.217 103 A C 1.941 179.244 177.584 -0.469 0.000 1.186 103 A CA 1.746 53.405 52.037 -0.631 0.000 0.624 103 A CB -0.782 17.908 19.000 -0.518 0.000 0.822 103 A HN 0.460 nan 8.150 nan 0.000 0.444 104 F N -0.992 118.779 119.950 -0.297 0.000 2.293 104 F HA -0.121 4.410 4.527 0.007 0.000 0.300 104 F C 2.666 178.383 175.800 -0.138 0.000 1.086 104 F CA 0.649 58.529 58.000 -0.200 0.000 1.375 104 F CB -0.791 38.100 39.000 -0.182 0.000 1.045 104 F HN 0.383 nan 8.300 nan 0.000 0.516 105 c N -0.487 118.123 118.600 0.018 0.000 2.457 105 c HA -0.159 4.415 4.570 0.007 0.000 0.278 105 c C 2.896 177.093 174.090 0.178 0.000 1.309 105 c CA 0.593 56.957 56.329 0.058 0.000 1.735 105 c CB -1.378 41.139 42.510 0.012 0.000 1.992 105 c HN 0.336 nan 8.230 nan 0.000 0.493 106 F N 1.576 121.449 119.950 -0.128 0.000 2.234 106 F HA 0.078 4.608 4.527 0.005 0.000 0.299 106 F C 2.558 178.312 175.800 -0.078 0.000 1.087 106 F CA 1.022 58.899 58.000 -0.205 0.000 1.340 106 F CB -1.562 37.058 39.000 -0.634 0.000 1.031 106 F HN 0.303 nan 8.300 nan 0.000 0.500 107 A N -0.130 122.758 122.820 0.113 0.000 1.929 107 A HA -0.135 4.189 4.320 0.007 0.000 0.216 107 A C 2.241 179.896 177.584 0.118 0.000 1.176 107 A CA 1.181 53.275 52.037 0.094 0.000 0.628 107 A CB -0.453 18.564 19.000 0.030 0.000 0.816 107 A HN 0.271 nan 8.150 nan 0.000 0.444 108 K N -0.037 120.436 120.400 0.122 0.000 2.167 108 K HA 0.221 4.545 4.320 0.007 0.000 0.203 108 K C 0.917 177.579 176.600 0.103 0.000 1.052 108 K CA 0.496 56.844 56.287 0.103 0.000 0.956 108 K CB -0.197 32.353 32.500 0.085 0.000 0.735 108 K HN 0.417 nan 8.250 nan 0.000 0.451 109 A N 3.360 126.255 122.820 0.126 0.000 2.477 109 A HA 0.149 4.473 4.320 0.007 0.000 0.246 109 A C -2.215 175.446 177.584 0.130 0.000 1.078 109 A CA -1.194 50.917 52.037 0.123 0.000 0.770 109 A CB -0.295 18.788 19.000 0.137 0.000 1.011 109 A HN 0.051 nan 8.150 nan 0.000 0.494 110 P HA 0.042 nan 4.420 nan 0.000 0.271 110 P C -1.209 176.182 177.300 0.151 0.000 1.216 110 P CA 0.380 63.556 63.100 0.127 0.000 0.771 110 P CB 0.315 32.074 31.700 0.098 0.000 0.864 111 Y N 3.573 123.894 120.300 0.036 0.000 2.353 111 Y HA 0.239 4.793 4.550 0.006 0.000 0.340 111 Y C 0.297 176.267 175.900 0.118 0.000 0.972 111 Y CA -0.296 57.813 58.100 0.015 0.000 1.157 111 Y CB 0.609 39.027 38.460 -0.071 0.000 1.157 111 Y HN 0.308 nan 8.280 nan 0.000 0.495 112 N N 6.114 124.813 118.700 -0.002 0.000 2.426 112 N HA 0.026 4.771 4.740 0.007 0.000 0.257 112 N C 0.236 175.720 175.510 -0.042 0.000 1.002 112 N CA -0.248 52.820 53.050 0.031 0.000 0.942 112 N CB 0.918 39.420 38.487 0.026 0.000 1.112 112 N HN 0.811 nan 8.380 nan 0.000 0.499 113 N N 1.852 120.598 118.700 0.077 0.000 2.289 113 N HA -0.122 4.622 4.740 0.007 0.000 0.184 113 N C 1.308 176.868 175.510 0.083 0.000 1.016 113 N CA 0.584 53.708 53.050 0.123 0.000 0.872 113 N CB 0.116 38.672 38.487 0.115 0.000 0.973 113 N HN 0.570 nan 8.380 nan 0.000 0.433 114 A N 0.395 123.225 122.820 0.018 0.000 2.235 114 A HA 0.038 4.362 4.320 0.007 0.000 0.208 114 A C 1.320 178.844 177.584 -0.099 0.000 1.172 114 A CA 0.602 52.632 52.037 -0.012 0.000 0.786 114 A CB 0.012 19.002 19.000 -0.017 0.000 0.804 114 A HN 0.157 nan 8.150 nan 0.000 0.479 115 N N -2.016 116.550 118.700 -0.223 0.000 2.205 115 N HA 0.075 4.819 4.740 0.007 0.000 0.201 115 N C -0.438 174.673 175.510 -0.665 0.000 1.128 115 N CA -0.181 52.550 53.050 -0.533 0.000 0.867 115 N CB 0.009 37.981 38.487 -0.857 0.000 0.996 115 N HN 0.700 nan 8.380 nan 0.000 0.503 116 W N 2.530 123.584 121.300 -0.410 0.000 2.322 116 W HA 0.283 4.948 4.660 0.007 0.000 0.307 116 W C 0.764 177.211 176.519 -0.120 0.000 1.220 116 W CA -0.255 56.996 57.345 -0.158 0.000 1.210 116 W CB 0.277 29.766 29.460 0.048 0.000 1.223 116 W HN 0.157 nan 8.180 nan 0.000 0.511 117 N N 5.185 123.388 118.700 -0.827 0.000 2.758 117 N HA -0.262 4.482 4.740 0.007 0.000 0.248 117 N C -0.261 175.026 175.510 -0.371 0.000 1.076 117 N CA 0.884 53.480 53.050 -0.757 0.000 0.696 117 N CB -1.135 36.634 38.487 -1.197 0.000 0.979 117 N HN 0.662 nan 8.380 nan 0.000 0.550 118 I N -2.392 118.004 120.570 -0.290 0.000 2.945 118 I HA 0.272 4.446 4.170 0.007 0.000 0.292 118 I C 0.599 176.621 176.117 -0.159 0.000 1.093 118 I CA -0.414 60.769 61.300 -0.195 0.000 1.336 118 I CB 0.462 38.349 38.000 -0.187 0.000 1.435 118 I HN -0.037 nan 8.210 nan 0.000 0.593 119 D N 2.190 122.520 120.400 -0.116 0.000 2.393 119 D HA 0.120 4.764 4.640 0.007 0.000 0.232 119 D C 1.233 177.482 176.300 -0.085 0.000 1.192 119 D CA -0.099 53.845 54.000 -0.093 0.000 0.882 119 D CB 0.932 41.689 40.800 -0.071 0.000 1.038 119 D HN 0.723 nan 8.370 nan 0.000 0.499 120 T N 0.924 115.426 114.554 -0.087 0.000 3.007 120 T HA -0.159 4.196 4.350 0.007 0.000 0.270 120 T C 1.672 176.337 174.700 -0.059 0.000 1.107 120 T CA 0.650 62.703 62.100 -0.077 0.000 1.118 120 T CB 0.002 68.822 68.868 -0.081 0.000 0.889 120 T HN 0.359 nan 8.240 nan 0.000 0.506 121 K N 1.356 121.725 120.400 -0.052 0.000 2.031 121 K HA -0.030 4.294 4.320 0.007 0.000 0.205 121 K C 2.427 179.006 176.600 -0.035 0.000 1.049 121 K CA 1.199 57.462 56.287 -0.040 0.000 0.939 121 K CB -0.129 32.349 32.500 -0.037 0.000 0.717 121 K HN 0.325 nan 8.250 nan 0.000 0.438 122 K N -0.219 120.158 120.400 -0.039 0.000 2.243 122 K HA 0.026 4.350 4.320 0.007 0.000 0.201 122 K C 1.981 178.561 176.600 -0.034 0.000 1.051 122 K CA 0.628 56.895 56.287 -0.033 0.000 0.970 122 K CB 0.338 32.818 32.500 -0.034 0.000 0.755 122 K HN 0.044 nan 8.250 nan 0.000 0.465 123 R N -1.184 119.290 120.500 -0.043 0.000 2.221 123 R HA 0.178 4.522 4.340 0.007 0.000 0.195 123 R C 0.286 176.565 176.300 -0.035 0.000 0.956 123 R CA 0.349 56.423 56.100 -0.042 0.000 1.064 123 R CB 0.526 30.790 30.300 -0.061 0.000 1.049 123 R HN 0.057 nan 8.270 nan 0.000 0.534 124 c N 2.866 121.439 118.600 -0.044 0.000 2.494 124 c HA 0.439 5.013 4.570 0.007 0.000 0.424 124 c C 0.093 174.162 174.090 -0.035 0.000 1.188 124 c CA -0.613 55.689 56.329 -0.045 0.000 1.620 124 c CB -0.645 41.815 42.510 -0.082 0.000 1.706 124 c HN 0.240 nan 8.230 nan 0.000 0.543 125 Q N 0.000 119.791 119.800 -0.015 0.000 2.315 125 Q HA 0.000 4.344 4.340 0.007 0.000 0.214 125 Q CA 0.000 55.800 55.803 -0.006 0.000 1.022 125 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 125 Q HN 0.000 nan 8.270 nan 0.000 0.481