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 2ga6_1_P DATA FIRST_RESID 9 DATA SEQUENCE ANSTVLSFCA FAVDPAKAYK DYLASGGQPI TNCVKMLCTH TGTGQAITVT DATA SEQUENCE PEANMDQESF GGASCcLYcR CHIDHPNXXX FcDLKGKYVQ IPTTCANDPV DATA SEQUENCE GFTLRNTVCT VCGMWKGYGC S 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.597 177.584 0.021 0.000 1.274 9 A CA 0.000 52.061 52.037 0.040 0.000 0.836 9 A CB 0.000 19.029 19.000 0.049 0.000 0.831 10 N N 1.293 119.999 118.700 0.010 0.000 2.188 10 N HA -0.064 4.676 4.740 0.000 0.000 0.184 10 N C 1.725 177.215 175.510 -0.035 0.000 1.018 10 N CA 1.714 54.751 53.050 -0.021 0.000 0.858 10 N CB -0.256 38.219 38.487 -0.020 0.000 0.989 10 N HN 0.476 nan 8.380 nan 0.000 0.426 11 S N 0.036 115.733 115.700 -0.006 0.000 2.383 11 S HA -0.058 4.412 4.470 0.000 0.000 0.227 11 S C 1.996 176.606 174.600 0.018 0.000 1.026 11 S CA 1.114 59.319 58.200 0.009 0.000 0.981 11 S CB -0.275 62.941 63.200 0.028 0.000 0.818 11 S HN 0.399 nan 8.310 nan 0.000 0.472 12 T N 2.214 116.776 114.554 0.013 0.000 2.674 12 T HA -0.078 4.272 4.350 0.000 0.000 0.265 12 T C 1.982 176.677 174.700 -0.008 0.000 1.039 12 T CA 1.497 63.609 62.100 0.020 0.000 1.150 12 T CB -0.460 68.418 68.868 0.017 0.000 0.864 12 T HN 0.212 nan 8.240 nan 0.000 0.427 13 V N 1.713 121.556 119.914 -0.118 0.000 2.261 13 V HA -0.144 3.976 4.120 0.000 0.000 0.246 13 V C 2.530 178.569 176.094 -0.092 0.000 1.047 13 V CA 1.601 63.738 62.300 -0.272 0.000 1.015 13 V CB -0.897 30.627 31.823 -0.498 0.000 0.642 13 V HN 0.410 nan 8.190 nan 0.000 0.446 14 L N 0.256 121.410 121.223 -0.114 0.000 2.042 14 L HA -0.185 4.155 4.340 0.000 0.000 0.210 14 L C 2.767 179.592 176.870 -0.075 0.000 1.076 14 L CA 1.923 56.681 54.840 -0.137 0.000 0.749 14 L CB -0.779 41.193 42.059 -0.145 0.000 0.893 14 L HN 0.409 nan 8.230 nan 0.000 0.432 15 S N -0.215 115.507 115.700 0.037 0.000 2.370 15 S HA -0.241 4.230 4.470 0.000 0.000 0.226 15 S C 1.997 176.748 174.600 0.251 0.000 1.033 15 S CA 1.328 59.629 58.200 0.169 0.000 1.011 15 S CB -0.387 62.961 63.200 0.246 0.000 0.852 15 S HN 0.398 nan 8.310 nan 0.000 0.457 16 F N 1.969 121.949 119.950 0.050 0.000 2.046 16 F HA -0.136 4.391 4.527 0.000 0.000 0.297 16 F C 2.500 178.314 175.800 0.023 0.000 1.123 16 F CA 1.736 59.769 58.000 0.056 0.000 1.199 16 F CB -1.126 37.870 39.000 -0.006 0.000 0.972 16 F HN 0.331 nan 8.300 nan 0.000 0.474 17 C N 0.724 119.913 119.300 -0.184 0.000 2.440 17 C HA 0.009 4.469 4.460 0.000 0.000 0.278 17 C C 3.156 177.960 174.990 -0.311 0.000 1.295 17 C CA 0.856 59.681 59.018 -0.322 0.000 1.738 17 C CB -1.908 25.704 27.740 -0.213 0.000 1.987 17 C HN 0.665 nan 8.230 nan 0.000 0.492 18 A N 0.390 123.010 122.820 -0.333 0.000 1.883 18 A HA -0.143 4.177 4.320 0.000 0.000 0.217 18 A C 1.656 178.918 177.584 -0.537 0.000 1.186 18 A CA 1.583 53.325 52.037 -0.493 0.000 0.624 18 A CB -0.812 17.765 19.000 -0.705 0.000 0.822 18 A HN 0.603 nan 8.150 nan 0.000 0.444 19 F N 0.060 119.949 119.950 -0.101 0.000 2.797 19 F HA 0.418 4.945 4.527 0.000 0.000 0.302 19 F C 1.393 177.121 175.800 -0.120 0.000 1.130 19 F CA -0.041 57.910 58.000 -0.082 0.000 1.387 19 F CB -0.136 38.834 39.000 -0.049 0.000 1.107 19 F HN 0.204 nan 8.300 nan 0.000 0.577 20 A N 0.420 123.178 122.820 -0.103 0.000 2.351 20 A HA 0.380 4.700 4.320 0.000 0.000 0.257 20 A C 1.462 179.003 177.584 -0.072 0.000 1.087 20 A CA -0.050 51.899 52.037 -0.147 0.000 0.798 20 A CB 0.512 19.317 19.000 -0.324 0.000 1.033 20 A HN 0.232 nan 8.150 nan 0.000 0.488 21 V N -1.531 118.358 119.914 -0.041 0.000 2.970 21 V HA 0.052 4.172 4.120 0.000 0.000 0.260 21 V C 0.402 176.491 176.094 -0.008 0.000 1.100 21 V CA 1.965 64.259 62.300 -0.010 0.000 1.122 21 V CB -0.453 31.371 31.823 0.002 0.000 0.721 21 V HN 0.747 nan 8.190 nan 0.000 0.483 22 D N -0.130 120.253 120.400 -0.028 0.000 2.363 22 D HA 0.345 4.985 4.640 0.000 0.000 0.258 22 D C -2.077 174.198 176.300 -0.042 0.000 1.259 22 D CA -1.784 52.212 54.000 -0.006 0.000 0.921 22 D CB 1.913 42.718 40.800 0.008 0.000 1.201 22 D HN 0.063 nan 8.370 nan 0.000 0.524 23 P HA -0.199 nan 4.420 nan 0.000 0.216 23 P C 1.240 178.470 177.300 -0.118 0.000 1.157 23 P CA 1.967 64.978 63.100 -0.149 0.000 0.880 23 P CB 0.348 31.927 31.700 -0.202 0.000 0.791 24 A N -0.243 122.534 122.820 -0.073 0.000 1.859 24 A HA -0.294 4.026 4.320 0.000 0.000 0.217 24 A C 2.299 179.914 177.584 0.052 0.000 1.198 24 A CA 2.339 54.367 52.037 -0.015 0.000 0.629 24 A CB -1.405 17.619 19.000 0.039 0.000 0.830 24 A HN 0.121 nan 8.150 nan 0.000 0.446 25 K N -0.561 119.861 120.400 0.038 0.000 2.074 25 K HA -0.165 4.156 4.320 0.000 0.000 0.209 25 K C 2.193 178.840 176.600 0.079 0.000 1.048 25 K CA 1.353 57.669 56.287 0.048 0.000 0.926 25 K CB -0.354 32.165 32.500 0.032 0.000 0.713 25 K HN 0.414 nan 8.250 nan 0.000 0.444 26 A N 0.317 123.163 122.820 0.044 0.000 1.908 26 A HA -0.219 4.101 4.320 0.000 0.000 0.218 26 A C 2.066 179.848 177.584 0.330 0.000 1.181 26 A CA 1.552 53.647 52.037 0.095 0.000 0.627 26 A CB -0.895 17.925 19.000 -0.300 0.000 0.818 26 A HN 0.547 nan 8.150 nan 0.000 0.445 27 Y N 0.618 120.966 120.300 0.080 0.000 2.145 27 Y HA -0.182 4.369 4.550 0.000 0.000 0.286 27 Y C 2.367 178.363 175.900 0.159 0.000 1.145 27 Y CA 2.028 60.199 58.100 0.119 0.000 1.148 27 Y CB -0.453 37.999 38.460 -0.014 0.000 0.981 27 Y HN 0.379 nan 8.280 nan 0.000 0.507 28 K N -0.039 120.402 120.400 0.068 0.000 2.044 28 K HA -0.219 4.101 4.320 0.000 0.000 0.210 28 K C 1.689 178.277 176.600 -0.021 0.000 1.049 28 K CA 2.110 58.374 56.287 -0.039 0.000 0.927 28 K CB -0.271 32.233 32.500 0.008 0.000 0.713 28 K HN 0.304 nan 8.250 nan 0.000 0.443 29 D N -0.409 120.037 120.400 0.077 0.000 2.117 29 D HA -0.180 4.460 4.640 0.000 0.000 0.198 29 D C 1.770 178.114 176.300 0.074 0.000 0.982 29 D CA 1.011 55.061 54.000 0.084 0.000 0.828 29 D CB -0.426 40.466 40.800 0.154 0.000 0.967 29 D HN 0.299 nan 8.370 nan 0.000 0.464 30 Y N 1.879 122.196 120.300 0.029 0.000 2.114 30 Y HA -0.233 4.317 4.550 0.000 0.000 0.282 30 Y C 2.244 178.065 175.900 -0.131 0.000 1.165 30 Y CA 1.483 59.557 58.100 -0.043 0.000 1.148 30 Y CB -0.546 37.947 38.460 0.055 0.000 0.972 30 Y HN -0.093 nan 8.280 nan 0.000 0.504 31 L N -0.254 120.835 121.223 -0.223 0.000 2.046 31 L HA -0.203 4.138 4.340 0.000 0.000 0.208 31 L C 2.735 179.455 176.870 -0.250 0.000 1.077 31 L CA 1.197 55.838 54.840 -0.332 0.000 0.747 31 L CB -0.995 40.856 42.059 -0.346 0.000 0.896 31 L HN 0.357 nan 8.230 nan 0.000 0.432 32 A N -1.060 121.660 122.820 -0.166 0.000 2.172 32 A HA -0.104 4.216 4.320 0.000 0.000 0.216 32 A C 2.225 179.732 177.584 -0.129 0.000 1.154 32 A CA 1.463 53.428 52.037 -0.120 0.000 0.701 32 A CB -0.329 18.628 19.000 -0.071 0.000 0.789 32 A HN 0.383 nan 8.150 nan 0.000 0.465 33 S N -1.552 114.042 115.700 -0.176 0.000 2.575 33 S HA 0.375 4.845 4.470 0.000 0.000 0.215 33 S C 1.376 175.844 174.600 -0.220 0.000 0.966 33 S CA 0.674 58.770 58.200 -0.174 0.000 0.911 33 S CB 0.160 63.255 63.200 -0.174 0.000 0.780 33 S HN 1.508 nan 8.310 nan 0.000 0.514 34 G N 1.306 109.953 108.800 -0.254 0.000 2.176 34 G HA2 -0.169 3.791 3.960 0.000 0.000 0.232 34 G HA3 -0.169 3.791 3.960 0.000 0.000 0.232 34 G C 0.384 175.078 174.900 -0.342 0.000 0.986 34 G CA -0.382 44.576 45.100 -0.236 0.000 0.643 34 G HN 0.810 nan 8.290 nan 0.000 0.522 35 G N -0.337 108.080 108.800 -0.637 0.000 2.559 35 G HA2 0.401 4.361 3.960 0.000 0.000 0.235 35 G HA3 0.401 4.361 3.960 0.000 0.000 0.235 35 G C 0.213 174.808 174.900 -0.508 0.000 1.266 35 G CA 0.684 45.148 45.100 -1.062 0.000 0.847 35 G HN 0.755 nan 8.290 nan 0.000 0.583 36 Q N 1.760 121.487 119.800 -0.123 0.000 2.288 36 Q HA 0.271 4.611 4.340 0.000 0.000 0.258 36 Q C -2.210 173.970 176.000 0.300 0.000 0.957 36 Q CA -1.583 54.275 55.803 0.091 0.000 0.919 36 Q CB 0.953 29.753 28.738 0.103 0.000 1.185 36 Q HN 0.218 nan 8.270 nan 0.000 0.408 37 P HA -0.061 nan 4.420 nan 0.000 0.266 37 P C -0.613 176.829 177.300 0.237 0.000 1.193 37 P CA 0.318 63.578 63.100 0.266 0.000 0.770 37 P CB 0.414 32.198 31.700 0.141 0.000 0.836 38 I N 1.492 122.213 120.570 0.251 0.000 2.752 38 I HA 0.010 4.181 4.170 0.000 0.000 0.289 38 I C 1.390 177.530 176.117 0.038 0.000 1.197 38 I CA 0.802 62.139 61.300 0.063 0.000 1.432 38 I CB 0.044 37.981 38.000 -0.105 0.000 1.359 38 I HN 0.456 nan 8.210 nan 0.000 0.571 39 T N 1.425 115.996 114.554 0.027 0.000 2.841 39 T HA 0.430 4.781 4.350 0.000 0.000 0.276 39 T C 0.252 174.966 174.700 0.022 0.000 1.003 39 T CA -0.758 61.362 62.100 0.033 0.000 0.995 39 T CB 1.521 70.416 68.868 0.045 0.000 1.260 39 T HN 0.617 nan 8.240 nan 0.000 0.581 40 N N -1.231 117.495 118.700 0.044 0.000 2.861 40 N HA -0.126 4.614 4.740 0.000 0.000 0.247 40 N C -0.805 174.741 175.510 0.060 0.000 1.117 40 N CA 0.245 53.322 53.050 0.046 0.000 0.703 40 N CB -2.312 36.190 38.487 0.024 0.000 1.052 40 N HN 0.775 nan 8.380 nan 0.000 0.555 41 C N 0.828 120.193 119.300 0.107 0.000 2.394 41 C HA 0.420 4.880 4.460 0.000 0.000 0.362 41 C C 1.569 176.717 174.990 0.263 0.000 1.268 41 C CA -0.835 58.285 59.018 0.170 0.000 1.828 41 C CB 0.552 28.386 27.740 0.157 0.000 2.442 41 C HN 0.180 nan 8.230 nan 0.000 0.549 42 V N 4.769 124.793 119.914 0.182 0.000 2.872 42 V HA 0.145 4.265 4.120 0.000 0.000 0.307 42 V C 0.247 176.388 176.094 0.078 0.000 1.072 42 V CA 0.646 63.012 62.300 0.111 0.000 1.148 42 V CB 0.744 32.607 31.823 0.066 0.000 0.954 42 V HN 0.858 nan 8.190 nan 0.000 0.490 43 K N 5.017 125.373 120.400 -0.073 0.000 2.426 43 K HA 0.653 4.973 4.320 0.000 0.000 0.251 43 K C -1.034 175.488 176.600 -0.130 0.000 0.941 43 K CA -0.816 55.307 56.287 -0.273 0.000 0.808 43 K CB 1.864 34.084 32.500 -0.467 0.000 1.265 43 K HN 0.458 nan 8.250 nan 0.000 0.432 44 M N 2.141 121.673 119.600 -0.114 0.000 2.478 44 M HA 0.368 4.848 4.480 0.000 0.000 0.327 44 M C -0.537 175.704 176.300 -0.098 0.000 1.187 44 M CA -1.211 54.059 55.300 -0.050 0.000 1.022 44 M CB 0.366 32.975 32.600 0.015 0.000 1.629 44 M HN 0.492 nan 8.290 nan 0.000 0.461 45 L N 4.008 125.188 121.223 -0.073 0.000 2.314 45 L HA 0.484 4.824 4.340 0.000 0.000 0.275 45 L C -0.446 176.366 176.870 -0.095 0.000 1.068 45 L CA -0.303 54.496 54.840 -0.069 0.000 0.894 45 L CB -0.143 41.895 42.059 -0.035 0.000 1.275 45 L HN 0.957 nan 8.230 nan 0.000 0.432 46 C N 0.889 120.086 119.300 -0.172 0.000 2.711 46 C HA 0.772 5.232 4.460 0.000 0.000 0.410 46 C C 1.743 176.635 174.990 -0.163 0.000 1.553 46 C CA 0.203 59.102 59.018 -0.199 0.000 1.759 46 C CB 1.077 28.650 27.740 -0.278 0.000 2.077 46 C HN 0.794 nan 8.230 nan 0.000 0.483 47 T N -3.354 111.125 114.554 -0.124 0.000 3.107 47 T HA 0.162 4.512 4.350 0.000 0.000 0.249 47 T C 0.563 175.307 174.700 0.073 0.000 1.096 47 T CA 0.677 62.773 62.100 -0.007 0.000 1.012 47 T CB -0.733 68.131 68.868 -0.007 0.000 0.977 47 T HN 0.887 nan 8.240 nan 0.000 0.527 48 H N 1.425 120.482 119.070 -0.022 0.000 2.791 48 H HA -0.128 4.428 4.556 0.000 0.000 0.302 48 H C 0.324 175.649 175.328 -0.006 0.000 1.198 48 H CA 1.286 57.328 56.048 -0.011 0.000 1.145 48 H CB -2.244 27.513 29.762 -0.008 0.000 1.385 48 H HN 0.738 nan 8.280 nan 0.000 0.409 49 T N -2.580 111.996 114.554 0.037 0.000 3.331 49 T HA 0.465 4.815 4.350 0.000 0.000 0.282 49 T C 1.105 175.808 174.700 0.004 0.000 1.010 49 T CA 0.088 62.205 62.100 0.028 0.000 0.928 49 T CB 0.930 69.807 68.868 0.015 0.000 1.154 49 T HN 0.504 nan 8.240 nan 0.000 0.516 50 G N 1.101 109.900 108.800 -0.003 0.000 2.557 50 G HA2 0.409 4.369 3.960 0.000 0.000 0.292 50 G HA3 0.409 4.369 3.960 0.000 0.000 0.292 50 G C 1.167 176.073 174.900 0.010 0.000 1.237 50 G CA 0.027 45.119 45.100 -0.013 0.000 0.978 50 G HN 0.300 nan 8.290 nan 0.000 0.498 51 T N -3.546 111.011 114.554 0.006 0.000 2.915 51 T HA 0.197 4.548 4.350 0.000 0.000 0.269 51 T C 1.940 176.660 174.700 0.033 0.000 1.071 51 T CA 1.448 63.557 62.100 0.015 0.000 1.132 51 T CB -0.317 68.555 68.868 0.006 0.000 0.878 51 T HN 2.201 nan 8.240 nan 0.000 0.479 52 G N 0.586 109.411 108.800 0.042 0.000 2.175 52 G HA2 -0.238 3.723 3.960 0.000 0.000 0.244 52 G HA3 -0.238 3.723 3.960 0.000 0.000 0.244 52 G C -0.102 174.840 174.900 0.070 0.000 0.982 52 G CA 0.124 45.268 45.100 0.073 0.000 0.641 52 G HN 0.725 nan 8.290 nan 0.000 0.527 53 Q N -0.255 119.562 119.800 0.029 0.000 2.421 53 Q HA 0.575 4.916 4.340 0.000 0.000 0.255 53 Q C 1.835 177.811 176.000 -0.039 0.000 1.013 53 Q CA 0.186 55.978 55.803 -0.019 0.000 0.895 53 Q CB 0.927 29.645 28.738 -0.033 0.000 1.271 53 Q HN 0.579 nan 8.270 nan 0.000 0.460 54 A N 3.591 126.285 122.820 -0.211 0.000 1.841 54 A HA -0.104 4.216 4.320 0.000 0.000 0.216 54 A C 0.747 178.274 177.584 -0.095 0.000 1.199 54 A CA 1.257 53.074 52.037 -0.367 0.000 0.621 54 A CB -0.071 18.124 19.000 -1.341 0.000 0.835 54 A HN 0.689 nan 8.150 nan 0.000 0.445 55 I N 0.385 120.879 120.570 -0.128 0.000 2.418 55 I HA 0.412 4.582 4.170 0.000 0.000 0.287 55 I C -0.431 175.703 176.117 0.029 0.000 1.008 55 I CA -0.286 61.017 61.300 0.004 0.000 1.104 55 I CB 2.141 40.128 38.000 -0.021 0.000 1.264 55 I HN 0.352 nan 8.210 nan 0.000 0.438 56 T N 1.215 115.832 114.554 0.104 0.000 2.883 56 T HA 0.293 4.643 4.350 0.000 0.000 0.301 56 T C 0.732 175.547 174.700 0.193 0.000 1.158 56 T CA -0.707 61.455 62.100 0.103 0.000 1.007 56 T CB 1.866 70.771 68.868 0.062 0.000 1.186 56 T HN 0.330 nan 8.240 nan 0.000 0.499 57 V N -1.257 118.737 119.914 0.134 0.000 3.141 57 V HA 0.269 4.389 4.120 0.000 0.000 0.265 57 V C 0.794 176.988 176.094 0.166 0.000 1.126 57 V CA 1.279 63.682 62.300 0.173 0.000 1.141 57 V CB -1.822 30.052 31.823 0.086 0.000 0.743 57 V HN 1.325 nan 8.190 nan 0.000 0.492 58 T N -4.057 110.484 114.554 -0.022 0.000 2.894 58 T HA 0.584 4.934 4.350 0.000 0.000 0.309 58 T C -3.406 171.020 174.700 -0.457 0.000 1.208 58 T CA -1.914 59.946 62.100 -0.401 0.000 1.016 58 T CB 1.837 70.567 68.868 -0.230 0.000 1.192 58 T HN 0.026 nan 8.240 nan 0.000 0.491 59 P HA 0.203 nan 4.420 nan 0.000 0.263 59 P C 0.046 177.237 177.300 -0.182 0.000 1.175 59 P CA 0.315 63.201 63.100 -0.357 0.000 0.761 59 P CB 0.271 31.760 31.700 -0.353 0.000 0.794 60 E N 1.122 121.273 120.200 -0.082 0.000 2.846 60 E HA 0.189 4.539 4.350 0.000 0.000 0.211 60 E C 0.079 176.669 176.600 -0.017 0.000 0.975 60 E CA -0.366 56.006 56.400 -0.046 0.000 1.211 60 E CB 0.541 30.234 29.700 -0.011 0.000 1.052 60 E HN 0.410 nan 8.360 nan 0.000 0.487 61 A N 2.071 124.863 122.820 -0.046 0.000 2.540 61 A HA 0.203 4.523 4.320 0.000 0.000 0.239 61 A C 0.685 178.299 177.584 0.051 0.000 1.061 61 A CA -0.061 51.977 52.037 0.003 0.000 0.758 61 A CB -0.072 18.878 19.000 -0.083 0.000 0.991 61 A HN 0.278 nan 8.150 nan 0.000 0.502 62 N N 1.562 120.346 118.700 0.140 0.000 2.681 62 N HA 0.328 5.068 4.740 0.000 0.000 0.311 62 N C 0.643 176.296 175.510 0.237 0.000 1.303 62 N CA -0.634 52.507 53.050 0.150 0.000 0.926 62 N CB 0.051 38.600 38.487 0.104 0.000 1.136 62 N HN 0.380 nan 8.380 nan 0.000 0.592 63 M N -0.507 119.170 119.600 0.128 0.000 2.632 63 M HA 0.012 4.492 4.480 0.000 0.000 0.256 63 M C -0.365 175.933 176.300 -0.004 0.000 1.080 63 M CA 0.967 56.283 55.300 0.027 0.000 1.084 63 M CB -0.873 31.729 32.600 0.004 0.000 1.439 63 M HN 0.519 nan 8.290 nan 0.000 0.509 64 D N 0.147 120.583 120.400 0.060 0.000 2.440 64 D HA 0.188 4.828 4.640 0.000 0.000 0.216 64 D C 0.469 176.810 176.300 0.069 0.000 1.150 64 D CA 0.184 54.214 54.000 0.051 0.000 0.832 64 D CB 0.677 41.520 40.800 0.072 0.000 0.992 64 D HN 0.424 nan 8.370 nan 0.000 0.502 65 Q N -0.318 119.552 119.800 0.117 0.000 2.991 65 Q HA 0.561 4.901 4.340 0.000 0.000 0.322 65 Q C -0.562 175.557 176.000 0.198 0.000 0.978 65 Q CA -0.912 54.969 55.803 0.131 0.000 0.787 65 Q CB 1.987 30.813 28.738 0.147 0.000 1.492 65 Q HN -0.240 nan 8.270 nan 0.000 0.498 66 E N 0.084 120.385 120.200 0.168 0.000 2.408 66 E HA 0.489 4.839 4.350 0.000 0.000 0.275 66 E C -1.498 175.136 176.600 0.057 0.000 0.935 66 E CA -0.562 55.890 56.400 0.088 0.000 0.775 66 E CB 2.515 32.205 29.700 -0.017 0.000 1.277 66 E HN 0.447 nan 8.360 nan 0.000 0.455 67 S N 1.445 117.081 115.700 -0.106 0.000 2.474 67 S HA 0.592 5.062 4.470 0.000 0.000 0.321 67 S C -0.758 173.798 174.600 -0.072 0.000 1.080 67 S CA -0.578 57.636 58.200 0.024 0.000 1.106 67 S CB 0.073 63.281 63.200 0.012 0.000 0.984 67 S HN 0.217 nan 8.310 nan 0.000 0.464 68 F N 1.172 121.184 119.950 0.104 0.000 2.470 68 F HA 0.611 5.138 4.527 0.000 0.000 0.329 68 F C 1.159 176.995 175.800 0.060 0.000 1.072 68 F CA -0.926 57.118 58.000 0.073 0.000 0.989 68 F CB 0.840 39.866 39.000 0.043 0.000 1.193 68 F HN 0.596 nan 8.300 nan 0.000 0.481 69 G N 0.692 109.597 108.800 0.175 0.000 2.378 69 G HA2 0.369 4.329 3.960 0.000 0.000 0.255 69 G HA3 0.369 4.329 3.960 0.000 0.000 0.255 69 G C 0.945 175.840 174.900 -0.008 0.000 1.270 69 G CA -0.075 45.003 45.100 -0.037 0.000 0.876 69 G HN 0.959 nan 8.290 nan 0.000 0.521 70 G N 2.583 111.330 108.800 -0.089 0.000 2.681 70 G HA2 -0.200 3.760 3.960 0.000 0.000 0.220 70 G HA3 -0.200 3.760 3.960 0.000 0.000 0.220 70 G C 2.094 176.993 174.900 -0.003 0.000 1.210 70 G CA 1.918 47.009 45.100 -0.015 0.000 0.783 70 G HN 1.100 nan 8.290 nan 0.000 0.609 71 A N 0.401 123.205 122.820 -0.027 0.000 1.903 71 A HA -0.127 4.193 4.320 0.000 0.000 0.219 71 A C 2.684 180.246 177.584 -0.036 0.000 1.191 71 A CA 2.670 54.693 52.037 -0.023 0.000 0.638 71 A CB -1.003 17.982 19.000 -0.026 0.000 0.823 71 A HN 0.398 nan 8.150 nan 0.000 0.451 72 S N -1.522 114.168 115.700 -0.017 0.000 2.423 72 S HA -0.231 4.239 4.470 0.000 0.000 0.238 72 S C 1.550 176.122 174.600 -0.047 0.000 1.028 72 S CA 1.592 59.786 58.200 -0.010 0.000 1.000 72 S CB -0.596 62.642 63.200 0.062 0.000 0.797 72 S HN 0.753 nan 8.310 nan 0.000 0.487 73 C N -0.270 119.005 119.300 -0.041 0.000 3.070 73 C HA 0.381 4.841 4.460 0.000 0.000 0.280 73 C C 1.332 176.273 174.990 -0.081 0.000 1.264 73 C CA -1.572 57.400 59.018 -0.077 0.000 1.690 73 C CB -1.341 26.368 27.740 -0.051 0.000 2.049 73 C HN 0.685 nan 8.230 nan 0.000 0.636 74 c N 2.828 121.390 118.600 -0.063 0.000 2.416 74 c HA 0.369 4.940 4.570 0.000 0.000 0.355 74 c C 1.920 175.900 174.090 -0.184 0.000 1.211 74 c CA -0.425 55.872 56.329 -0.053 0.000 1.699 74 c CB -1.643 40.876 42.510 0.015 0.000 2.310 74 c HN 0.645 nan 8.230 nan 0.000 0.539 75 L N 6.199 127.236 121.223 -0.310 0.000 2.043 75 L HA -0.082 4.258 4.340 0.000 0.000 0.212 75 L C 1.809 178.341 176.870 -0.564 0.000 1.075 75 L CA 2.268 56.795 54.840 -0.522 0.000 0.752 75 L CB -0.875 40.764 42.059 -0.701 0.000 0.891 75 L HN 0.839 nan 8.230 nan 0.000 0.432 76 Y N -1.734 118.360 120.300 -0.343 0.000 2.200 76 Y HA -0.220 4.330 4.550 0.000 0.000 0.290 76 Y C 2.742 178.385 175.900 -0.428 0.000 1.137 76 Y CA 1.368 59.204 58.100 -0.439 0.000 1.163 76 Y CB -1.333 36.709 38.460 -0.696 0.000 0.988 76 Y HN 0.247 nan 8.280 nan 0.000 0.518 77 c N -0.102 118.367 118.600 -0.219 0.000 2.425 77 c HA -0.133 4.437 4.570 0.000 0.000 0.277 77 c C 2.704 176.603 174.090 -0.319 0.000 1.280 77 c CA 0.757 56.985 56.329 -0.167 0.000 1.744 77 c CB -0.769 41.705 42.510 -0.060 0.000 1.989 77 c HN 0.450 nan 8.230 nan 0.000 0.491 78 R N -0.316 119.975 120.500 -0.348 0.000 2.148 78 R HA -0.018 4.322 4.340 0.000 0.000 0.223 78 R C 1.708 177.667 176.300 -0.568 0.000 1.088 78 R CA 0.971 56.817 56.100 -0.424 0.000 0.985 78 R CB -0.709 29.396 30.300 -0.325 0.000 0.880 78 R HN 0.505 nan 8.270 nan 0.000 0.451 79 C N -0.306 118.709 119.300 -0.475 0.000 2.697 79 C HA 0.161 4.622 4.460 0.000 0.000 0.267 79 C C 0.337 175.166 174.990 -0.267 0.000 1.278 79 C CA -0.420 58.371 59.018 -0.377 0.000 1.708 79 C CB -1.074 26.464 27.740 -0.336 0.000 1.860 79 C HN 0.559 nan 8.230 nan 0.000 0.589 80 H N 0.103 119.097 119.070 -0.127 0.000 2.861 80 H HA -0.174 4.382 4.556 0.001 0.000 0.289 80 H C 0.190 175.470 175.328 -0.079 0.000 1.176 80 H CA 1.494 57.488 56.048 -0.090 0.000 1.146 80 H CB -2.150 27.560 29.762 -0.087 0.000 1.330 80 H HN 0.635 nan 8.280 nan 0.000 0.379 81 I N -2.552 118.012 120.570 -0.011 0.000 2.947 81 I HA 0.478 4.648 4.170 0.000 0.000 0.314 81 I C 0.776 176.951 176.117 0.097 0.000 1.028 81 I CA -1.057 60.247 61.300 0.007 0.000 1.077 81 I CB 1.396 39.369 38.000 -0.046 0.000 1.274 81 I HN -0.295 nan 8.210 nan 0.000 0.485 82 D N 0.735 121.205 120.400 0.117 0.000 2.349 82 D HA 0.150 4.790 4.640 0.000 0.000 0.239 82 D C -0.517 175.974 176.300 0.318 0.000 1.315 82 D CA 0.518 54.655 54.000 0.229 0.000 0.937 82 D CB 0.276 41.135 40.800 0.098 0.000 1.133 82 D HN 0.513 nan 8.370 nan 0.000 0.489 83 H N -0.807 118.174 119.070 -0.147 0.000 2.569 83 H HA 0.230 4.786 4.556 0.000 0.000 0.357 83 H C -1.283 173.838 175.328 -0.345 0.000 1.153 83 H CA -1.703 54.117 56.048 -0.380 0.000 1.193 83 H CB 0.732 30.335 29.762 -0.265 0.000 1.602 83 H HN 0.119 nan 8.280 nan 0.000 0.523 84 P HA -0.149 nan 4.420 nan 0.000 0.213 84 P C -0.051 177.185 177.300 -0.107 0.000 1.170 84 P CA 0.687 63.656 63.100 -0.219 0.000 0.893 84 P CB 0.317 31.864 31.700 -0.254 0.000 0.784 90 c N -0.325 118.553 118.600 0.462 0.000 2.657 90 c HA 0.185 4.755 4.570 0.000 0.000 0.420 90 c C 1.054 175.265 174.090 0.202 0.000 1.323 90 c CA 0.034 56.594 56.329 0.384 0.000 1.894 90 c CB -0.171 42.530 42.510 0.318 0.000 2.681 90 c HN 0.920 nan 8.230 nan 0.000 0.613 91 D N 1.386 121.871 120.400 0.141 0.000 2.324 91 D HA 0.031 4.671 4.640 0.000 0.000 0.235 91 D C 1.086 177.438 176.300 0.088 0.000 1.095 91 D CA 0.213 54.267 54.000 0.091 0.000 0.871 91 D CB -0.255 40.583 40.800 0.064 0.000 0.906 91 D HN 0.719 nan 8.370 nan 0.000 0.522 92 L N -0.736 120.550 121.223 0.105 0.000 2.388 92 L HA 0.144 4.485 4.340 0.000 0.000 0.209 92 L C 1.297 178.195 176.870 0.046 0.000 1.061 92 L CA -0.376 54.514 54.840 0.083 0.000 0.834 92 L CB -0.118 41.998 42.059 0.096 0.000 1.029 92 L HN -0.054 nan 8.230 nan 0.000 0.473 93 K N 0.923 121.364 120.400 0.068 0.000 2.491 93 K HA 0.093 4.413 4.320 0.000 0.000 0.279 93 K C 1.035 177.642 176.600 0.011 0.000 1.026 93 K CA 1.043 57.355 56.287 0.041 0.000 1.070 93 K CB 0.236 32.790 32.500 0.090 0.000 0.887 93 K HN 0.304 nan 8.250 nan 0.000 0.481 94 G N 3.129 111.896 108.800 -0.055 0.000 2.225 94 G HA2 -0.266 3.694 3.960 0.000 0.000 0.254 94 G HA3 -0.266 3.694 3.960 0.000 0.000 0.254 94 G C -0.055 174.772 174.900 -0.122 0.000 0.988 94 G CA 0.401 45.459 45.100 -0.070 0.000 0.625 94 G HN 0.585 nan 8.290 nan 0.000 0.527 95 K N -0.831 119.497 120.400 -0.121 0.000 2.267 95 K HA 0.683 5.003 4.320 0.000 0.000 0.236 95 K C -0.947 175.500 176.600 -0.256 0.000 1.030 95 K CA -0.734 55.525 56.287 -0.047 0.000 0.930 95 K CB 1.001 33.535 32.500 0.055 0.000 1.182 95 K HN 0.110 nan 8.250 nan 0.000 0.474 96 Y N -0.270 120.070 120.300 0.068 0.000 2.376 96 Y HA 0.281 4.831 4.550 0.000 0.000 0.340 96 Y C -0.391 175.581 175.900 0.120 0.000 0.965 96 Y CA -1.004 57.148 58.100 0.087 0.000 1.078 96 Y CB 1.755 40.246 38.460 0.053 0.000 1.193 96 Y HN 0.055 nan 8.280 nan 0.000 0.452 97 V N 3.722 123.810 119.914 0.290 0.000 2.370 97 V HA 0.341 4.462 4.120 0.000 0.000 0.283 97 V C -0.515 175.801 176.094 0.371 0.000 1.023 97 V CA -0.965 61.527 62.300 0.320 0.000 0.857 97 V CB 1.200 33.216 31.823 0.321 0.000 0.985 97 V HN 0.615 nan 8.190 nan 0.000 0.443 98 Q N 4.178 124.185 119.800 0.346 0.000 2.279 98 Q HA 0.612 4.952 4.340 0.000 0.000 0.256 98 Q C -0.714 175.503 176.000 0.361 0.000 0.937 98 Q CA 0.341 56.329 55.803 0.309 0.000 0.933 98 Q CB 1.361 30.235 28.738 0.227 0.000 1.189 98 Q HN 0.659 nan 8.270 nan 0.000 0.417 99 I N 4.355 125.043 120.570 0.197 0.000 2.569 99 I HA 0.390 4.561 4.170 0.000 0.000 0.296 99 I C -2.281 173.708 176.117 -0.213 0.000 1.028 99 I CA -2.745 58.442 61.300 -0.188 0.000 1.082 99 I CB 2.447 40.227 38.000 -0.367 0.000 1.264 99 I HN 0.365 nan 8.210 nan 0.000 0.429 100 P HA 0.022 nan 4.420 nan 0.000 0.263 100 P C 0.711 177.893 177.300 -0.195 0.000 1.195 100 P CA 0.290 63.239 63.100 -0.251 0.000 0.762 100 P CB 0.618 32.091 31.700 -0.378 0.000 0.799 101 T N 1.964 116.486 114.554 -0.053 0.000 2.680 101 T HA -0.212 4.138 4.350 0.000 0.000 0.268 101 T C 1.798 176.475 174.700 -0.038 0.000 1.033 101 T CA 2.518 64.607 62.100 -0.019 0.000 1.152 101 T CB -0.820 68.047 68.868 -0.002 0.000 0.859 101 T HN 0.629 nan 8.240 nan 0.000 0.452 102 T N -0.874 113.656 114.554 -0.040 0.000 2.833 102 T HA -0.109 4.241 4.350 0.000 0.000 0.269 102 T C 1.998 176.663 174.700 -0.059 0.000 1.054 102 T CA 1.491 63.578 62.100 -0.021 0.000 1.135 102 T CB -0.915 67.971 68.868 0.031 0.000 0.869 102 T HN 0.518 nan 8.240 nan 0.000 0.466 103 C N 1.728 120.928 119.300 -0.166 0.000 2.791 103 C HA 0.735 5.195 4.460 0.000 0.000 0.270 103 C C 2.824 177.674 174.990 -0.232 0.000 1.257 103 C CA -0.792 58.095 59.018 -0.217 0.000 1.699 103 C CB -1.553 25.945 27.740 -0.404 0.000 1.904 103 C HN 0.695 nan 8.230 nan 0.000 0.603 104 A N 2.358 125.089 122.820 -0.148 0.000 2.272 104 A HA -0.184 4.136 4.320 0.000 0.000 0.213 104 A C 1.608 179.182 177.584 -0.018 0.000 1.183 104 A CA 1.533 53.546 52.037 -0.040 0.000 0.719 104 A CB -0.962 18.134 19.000 0.160 0.000 0.771 104 A HN 0.923 nan 8.150 nan 0.000 0.484 105 N N -2.286 116.388 118.700 -0.043 0.000 2.280 105 N HA 0.067 4.807 4.740 0.000 0.000 0.192 105 N C -0.112 175.385 175.510 -0.021 0.000 1.109 105 N CA 0.315 53.359 53.050 -0.009 0.000 0.855 105 N CB 0.345 38.835 38.487 0.005 0.000 0.974 105 N HN 0.093 nan 8.380 nan 0.000 0.482 106 D N -0.151 120.208 120.400 -0.068 0.000 2.968 106 D HA 0.208 4.848 4.640 0.000 0.000 0.301 106 D C -2.133 174.113 176.300 -0.090 0.000 1.226 106 D CA -1.820 52.167 54.000 -0.021 0.000 0.746 106 D CB 1.076 41.896 40.800 0.033 0.000 1.278 106 D HN -0.066 nan 8.370 nan 0.000 0.544 107 P HA -0.126 nan 4.420 nan 0.000 0.215 107 P C 1.742 178.943 177.300 -0.164 0.000 1.153 107 P CA 0.609 63.459 63.100 -0.416 0.000 0.853 107 P CB 0.580 31.771 31.700 -0.848 0.000 0.788 108 V N 0.167 120.007 119.914 -0.123 0.000 2.233 108 V HA -0.214 3.906 4.120 0.000 0.000 0.247 108 V C 2.629 178.731 176.094 0.014 0.000 1.050 108 V CA 2.647 64.887 62.300 -0.100 0.000 1.010 108 V CB -1.979 29.712 31.823 -0.219 0.000 0.637 108 V HN 0.180 nan 8.190 nan 0.000 0.444 109 G N -1.232 107.689 108.800 0.201 0.000 2.422 109 G HA2 -0.303 3.657 3.960 0.000 0.000 0.218 109 G HA3 -0.303 3.657 3.960 0.000 0.000 0.218 109 G C 1.543 176.466 174.900 0.038 0.000 1.146 109 G CA 0.903 46.154 45.100 0.252 0.000 0.769 109 G HN 0.453 nan 8.290 nan 0.000 0.547 110 F N 2.833 122.691 119.950 -0.153 0.000 2.065 110 F HA -0.218 4.310 4.527 0.000 0.000 0.298 110 F C 3.075 178.651 175.800 -0.374 0.000 1.112 110 F CA 2.551 60.366 58.000 -0.308 0.000 1.212 110 F CB -0.697 38.050 39.000 -0.421 0.000 0.975 110 F HN 0.233 nan 8.300 nan 0.000 0.476 111 T N -1.229 113.191 114.554 -0.224 0.000 2.833 111 T HA -0.187 4.163 4.350 0.000 0.000 0.269 111 T C 2.098 176.726 174.700 -0.120 0.000 1.054 111 T CA 1.681 63.669 62.100 -0.187 0.000 1.135 111 T CB -0.887 68.049 68.868 0.113 0.000 0.869 111 T HN 0.405 nan 8.240 nan 0.000 0.466 112 L N -0.296 120.872 121.223 -0.091 0.000 2.095 112 L HA 0.180 4.521 4.340 0.000 0.000 0.204 112 L C 3.315 180.138 176.870 -0.079 0.000 1.080 112 L CA 0.975 55.798 54.840 -0.029 0.000 0.759 112 L CB -0.357 41.713 42.059 0.017 0.000 0.914 112 L HN 0.138 nan 8.230 nan 0.000 0.439 113 R N -0.320 120.077 120.500 -0.171 0.000 2.092 113 R HA -0.037 4.303 4.340 0.000 0.000 0.231 113 R C 0.586 176.739 176.300 -0.246 0.000 1.119 113 R CA 0.720 56.704 56.100 -0.194 0.000 0.970 113 R CB 0.099 30.261 30.300 -0.230 0.000 0.864 113 R HN 0.415 nan 8.270 nan 0.000 0.440 114 N N -0.710 117.717 118.700 -0.454 0.000 2.530 114 N HA 0.227 4.967 4.740 0.000 0.000 0.283 114 N C -0.780 174.787 175.510 0.095 0.000 1.238 114 N CA -0.107 52.736 53.050 -0.346 0.000 0.971 114 N CB 1.847 39.763 38.487 -0.952 0.000 1.195 114 N HN -0.159 nan 8.380 nan 0.000 0.583 115 T N 0.140 114.902 114.554 0.345 0.000 2.893 115 T HA 0.326 4.676 4.350 0.000 0.000 0.293 115 T C -0.328 174.609 174.700 0.395 0.000 1.027 115 T CA -0.554 61.771 62.100 0.375 0.000 0.988 115 T CB 1.862 70.836 68.868 0.176 0.000 1.043 115 T HN 0.086 nan 8.240 nan 0.000 0.461 116 V N 1.988 121.944 119.914 0.070 0.000 2.461 116 V HA 0.222 4.343 4.120 0.000 0.000 0.275 116 V C 1.036 177.097 176.094 -0.055 0.000 1.047 116 V CA -0.990 61.194 62.300 -0.195 0.000 0.955 116 V CB 0.888 32.475 31.823 -0.393 0.000 0.988 116 V HN 1.147 nan 8.190 nan 0.000 0.471 117 C N 5.480 124.764 119.300 -0.026 0.000 2.634 117 C HA 0.141 4.602 4.460 0.000 0.000 0.418 117 C C 2.198 177.171 174.990 -0.029 0.000 1.373 117 C CA 0.575 59.593 59.018 0.001 0.000 1.756 117 C CB 0.060 27.811 27.740 0.019 0.000 2.589 117 C HN 1.119 nan 8.230 nan 0.000 0.602 118 T N 2.598 117.143 114.554 -0.014 0.000 3.055 118 T HA -0.060 4.290 4.350 0.000 0.000 0.265 118 T C 1.355 176.045 174.700 -0.017 0.000 1.111 118 T CA 1.429 63.517 62.100 -0.020 0.000 1.118 118 T CB -0.153 68.708 68.868 -0.010 0.000 0.909 118 T HN 0.595 nan 8.240 nan 0.000 0.501 119 V N 1.529 121.438 119.914 -0.009 0.000 2.374 119 V HA -0.035 4.085 4.120 0.000 0.000 0.241 119 V C 3.130 179.219 176.094 -0.008 0.000 1.034 119 V CA 1.370 63.667 62.300 -0.006 0.000 1.037 119 V CB -0.375 31.449 31.823 0.002 0.000 0.682 119 V HN 0.882 nan 8.190 nan 0.000 0.463 120 C N -0.309 118.987 119.300 -0.007 0.000 2.735 120 C HA 0.588 5.048 4.460 0.000 0.000 0.271 120 C C 2.006 176.981 174.990 -0.025 0.000 1.281 120 C CA 0.059 59.073 59.018 -0.007 0.000 1.719 120 C CB -0.169 27.577 27.740 0.010 0.000 2.024 120 C HN 0.926 nan 8.230 nan 0.000 0.566 121 G N 1.046 109.816 108.800 -0.050 0.000 2.143 121 G HA2 -0.216 3.744 3.960 0.000 0.000 0.249 121 G HA3 -0.216 3.744 3.960 0.000 0.000 0.249 121 G C -0.131 174.680 174.900 -0.148 0.000 0.981 121 G CA 0.668 45.709 45.100 -0.098 0.000 0.665 121 G HN 0.622 nan 8.290 nan 0.000 0.528 122 M N -1.081 118.466 119.600 -0.089 0.000 2.654 122 M HA 0.569 5.049 4.480 0.000 0.000 0.310 122 M C 0.189 176.476 176.300 -0.021 0.000 1.211 122 M CA -0.947 54.317 55.300 -0.061 0.000 0.947 122 M CB 1.084 33.722 32.600 0.063 0.000 1.647 122 M HN 0.155 nan 8.290 nan 0.000 0.481 123 W N 1.305 122.710 121.300 0.176 0.000 2.181 123 W HA 0.168 4.828 4.660 -0.000 0.000 0.335 123 W C 0.242 176.879 176.519 0.196 0.000 1.310 123 W CA -0.204 57.266 57.345 0.207 0.000 1.226 123 W CB 0.156 29.820 29.460 0.339 0.000 1.155 123 W HN 0.352 nan 8.180 nan 0.000 0.565 124 K N 1.696 122.353 120.400 0.428 0.000 2.412 124 K HA 0.291 4.612 4.320 0.000 0.000 0.281 124 K C 0.889 177.622 176.600 0.221 0.000 1.027 124 K CA 1.213 57.647 56.287 0.246 0.000 0.989 124 K CB 0.410 33.014 32.500 0.173 0.000 0.935 124 K HN 0.662 nan 8.250 nan 0.000 0.475 125 G N 2.714 111.569 108.800 0.091 0.000 2.155 125 G HA2 -0.298 3.662 3.960 0.000 0.000 0.257 125 G HA3 -0.298 3.662 3.960 0.000 0.000 0.257 125 G C -0.209 174.521 174.900 -0.284 0.000 0.983 125 G CA 0.405 45.444 45.100 -0.102 0.000 0.676 125 G HN 0.612 nan 8.290 nan 0.000 0.528 126 Y N -0.908 119.512 120.300 0.201 0.000 2.634 126 Y HA 0.456 5.007 4.550 0.001 0.000 0.300 126 Y C 1.297 177.338 175.900 0.236 0.000 0.977 126 Y CA -0.013 58.226 58.100 0.233 0.000 1.134 126 Y CB 1.080 39.744 38.460 0.339 0.000 1.161 126 Y HN 0.866 nan 8.280 nan 0.000 0.623 127 G N -0.725 108.230 108.800 0.259 0.000 2.316 127 G HA2 -0.270 3.691 3.960 0.000 0.000 0.203 127 G HA3 -0.270 3.691 3.960 0.000 0.000 0.203 127 G C 0.117 175.102 174.900 0.142 0.000 0.999 127 G CA -0.372 44.848 45.100 0.199 0.000 0.649 127 G HN 0.452 nan 8.290 nan 0.000 0.489 128 C N 2.496 121.885 119.300 0.149 0.000 2.633 128 C HA 0.590 5.050 4.460 0.000 0.000 0.415 128 C C 1.538 176.568 174.990 0.067 0.000 1.393 128 C CA 1.284 60.362 59.018 0.100 0.000 1.700 128 C CB -1.218 26.586 27.740 0.106 0.000 2.541 128 C HN 1.701 nan 8.230 nan 0.000 0.603 129 S N 0.000 115.730 115.700 0.051 0.000 2.498 129 S HA 0.000 4.470 4.470 0.000 0.000 0.327 129 S CA 0.000 58.222 58.200 0.037 0.000 1.107 129 S CB 0.000 63.218 63.200 0.030 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517