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 2g9t_1_K 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 0.000 177.605 177.584 0.035 0.000 1.274 9 A CA 0.000 52.067 52.037 0.050 0.000 0.836 9 A CB 0.000 19.033 19.000 0.055 0.000 0.831 10 N N 1.281 119.992 118.700 0.019 0.000 2.120 10 N HA -0.071 4.669 4.740 0.000 0.000 0.188 10 N C 1.763 177.253 175.510 -0.032 0.000 1.024 10 N CA 1.871 54.912 53.050 -0.015 0.000 0.852 10 N CB -0.303 38.173 38.487 -0.017 0.000 1.003 10 N HN 0.461 nan 8.380 nan 0.000 0.424 11 S N -0.183 115.515 115.700 -0.003 0.000 2.399 11 S HA -0.060 4.410 4.470 0.000 0.000 0.231 11 S C 1.926 176.538 174.600 0.019 0.000 1.022 11 S CA 1.136 59.341 58.200 0.009 0.000 0.983 11 S CB -0.265 62.953 63.200 0.030 0.000 0.803 11 S HN 0.426 nan 8.310 nan 0.000 0.480 12 T N 2.104 116.671 114.554 0.021 0.000 2.737 12 T HA -0.062 4.288 4.350 0.000 0.000 0.265 12 T C 2.011 176.720 174.700 0.015 0.000 1.038 12 T CA 1.485 63.607 62.100 0.036 0.000 1.144 12 T CB -0.396 68.497 68.868 0.042 0.000 0.866 12 T HN 0.279 nan 8.240 nan 0.000 0.434 13 V N 1.770 121.637 119.914 -0.079 0.000 2.307 13 V HA -0.104 4.016 4.120 0.000 0.000 0.245 13 V C 2.524 178.541 176.094 -0.128 0.000 1.045 13 V CA 1.437 63.596 62.300 -0.236 0.000 1.024 13 V CB -1.040 30.486 31.823 -0.495 0.000 0.651 13 V HN 0.400 nan 8.190 nan 0.000 0.449 14 L N 0.549 121.686 121.223 -0.144 0.000 2.079 14 L HA -0.178 4.162 4.340 0.000 0.000 0.210 14 L C 2.808 179.609 176.870 -0.115 0.000 1.081 14 L CA 1.913 56.649 54.840 -0.173 0.000 0.752 14 L CB -0.719 41.240 42.059 -0.167 0.000 0.896 14 L HN 0.449 nan 8.230 nan 0.000 0.433 15 S N -0.105 115.599 115.700 0.006 0.000 2.368 15 S HA -0.224 4.246 4.470 0.000 0.000 0.225 15 S C 2.010 176.729 174.600 0.198 0.000 1.030 15 S CA 1.133 59.406 58.200 0.122 0.000 0.999 15 S CB -0.368 62.968 63.200 0.226 0.000 0.844 15 S HN 0.403 nan 8.310 nan 0.000 0.459 16 F N 2.064 122.036 119.950 0.036 0.000 2.095 16 F HA -0.123 4.404 4.527 -0.000 0.000 0.298 16 F C 2.419 178.222 175.800 0.005 0.000 1.104 16 F CA 1.560 59.591 58.000 0.052 0.000 1.232 16 F CB -1.081 37.923 39.000 0.006 0.000 0.987 16 F HN 0.343 nan 8.300 nan 0.000 0.475 17 C N 0.628 119.772 119.300 -0.260 0.000 2.440 17 C HA 0.036 4.496 4.460 0.000 0.000 0.278 17 C C 3.165 177.937 174.990 -0.362 0.000 1.295 17 C CA 0.849 59.631 59.018 -0.392 0.000 1.738 17 C CB -1.865 25.703 27.740 -0.286 0.000 1.987 17 C HN 0.643 nan 8.230 nan 0.000 0.492 18 A N 0.225 122.814 122.820 -0.385 0.000 1.948 18 A HA -0.154 4.166 4.320 0.000 0.000 0.220 18 A C 1.626 178.827 177.584 -0.638 0.000 1.177 18 A CA 1.672 53.375 52.037 -0.557 0.000 0.636 18 A CB -0.721 17.821 19.000 -0.764 0.000 0.815 18 A HN 0.633 nan 8.150 nan 0.000 0.449 19 F N -0.428 119.453 119.950 -0.114 0.000 2.727 19 F HA 0.462 4.989 4.527 0.000 0.000 0.302 19 F C 1.385 177.112 175.800 -0.122 0.000 1.097 19 F CA -0.127 57.821 58.000 -0.086 0.000 1.330 19 F CB -0.013 38.959 39.000 -0.046 0.000 1.084 19 F HN 0.188 nan 8.300 nan 0.000 0.578 20 A N 0.672 123.422 122.820 -0.116 0.000 2.445 20 A HA 0.313 4.633 4.320 0.000 0.000 0.242 20 A C 1.549 179.084 177.584 -0.082 0.000 1.075 20 A CA 0.102 52.040 52.037 -0.166 0.000 0.777 20 A CB 0.368 19.155 19.000 -0.355 0.000 1.013 20 A HN 0.276 nan 8.150 nan 0.000 0.493 21 V N -1.273 118.614 119.914 -0.046 0.000 2.759 21 V HA 0.039 4.159 4.120 0.000 0.000 0.256 21 V C 0.465 176.544 176.094 -0.025 0.000 1.080 21 V CA 1.952 64.240 62.300 -0.020 0.000 1.101 21 V CB -0.541 31.280 31.823 -0.004 0.000 0.698 21 V HN 0.762 nan 8.190 nan 0.000 0.477 22 D N -0.088 120.286 120.400 -0.044 0.000 2.363 22 D HA 0.365 5.005 4.640 0.000 0.000 0.258 22 D C -2.061 174.202 176.300 -0.060 0.000 1.259 22 D CA -2.043 51.942 54.000 -0.025 0.000 0.921 22 D CB 1.928 42.724 40.800 -0.007 0.000 1.201 22 D HN 0.049 nan 8.370 nan 0.000 0.524 23 P HA -0.155 nan 4.420 nan 0.000 0.216 23 P C 1.167 178.392 177.300 -0.125 0.000 1.157 23 P CA 1.726 64.731 63.100 -0.157 0.000 0.880 23 P CB 0.339 31.927 31.700 -0.187 0.000 0.791 24 A N -0.541 122.239 122.820 -0.066 0.000 1.969 24 A HA -0.208 4.112 4.320 0.000 0.000 0.218 24 A C 2.264 179.873 177.584 0.042 0.000 1.169 24 A CA 1.696 53.725 52.037 -0.014 0.000 0.635 24 A CB -1.081 17.939 19.000 0.032 0.000 0.810 24 A HN 0.140 nan 8.150 nan 0.000 0.445 25 K N -0.318 120.095 120.400 0.023 0.000 2.103 25 K HA 0.001 4.321 4.320 0.000 0.000 0.204 25 K C 2.149 178.783 176.600 0.056 0.000 1.052 25 K CA 1.012 57.319 56.287 0.033 0.000 0.945 25 K CB -0.292 32.220 32.500 0.020 0.000 0.722 25 K HN 0.346 nan 8.250 nan 0.000 0.443 26 A N 0.545 123.372 122.820 0.012 0.000 1.877 26 A HA -0.209 4.111 4.320 0.000 0.000 0.216 26 A C 2.060 179.791 177.584 0.246 0.000 1.186 26 A CA 1.427 53.484 52.037 0.033 0.000 0.620 26 A CB -0.939 17.845 19.000 -0.361 0.000 0.822 26 A HN 0.558 nan 8.150 nan 0.000 0.443 27 Y N 0.721 121.031 120.300 0.017 0.000 2.224 27 Y HA -0.167 4.383 4.550 -0.000 0.000 0.289 27 Y C 2.292 178.283 175.900 0.151 0.000 1.146 27 Y CA 1.993 60.133 58.100 0.067 0.000 1.182 27 Y CB -0.347 38.078 38.460 -0.058 0.000 0.983 27 Y HN 0.376 nan 8.280 nan 0.000 0.524 28 K N -0.114 120.321 120.400 0.058 0.000 2.057 28 K HA -0.180 4.140 4.320 0.000 0.000 0.207 28 K C 1.457 178.052 176.600 -0.009 0.000 1.049 28 K CA 1.989 58.247 56.287 -0.048 0.000 0.931 28 K CB -0.164 32.333 32.500 -0.005 0.000 0.714 28 K HN 0.244 nan 8.250 nan 0.000 0.440 29 D N -0.457 119.995 120.400 0.086 0.000 2.183 29 D HA -0.154 4.486 4.640 0.000 0.000 0.203 29 D C 1.610 177.970 176.300 0.100 0.000 0.969 29 D CA 0.804 54.859 54.000 0.091 0.000 0.842 29 D CB -0.322 40.564 40.800 0.143 0.000 0.957 29 D HN 0.342 nan 8.370 nan 0.000 0.484 30 Y N 1.384 121.713 120.300 0.048 0.000 2.181 30 Y HA -0.146 4.404 4.550 -0.000 0.000 0.288 30 Y C 1.974 177.823 175.900 -0.085 0.000 1.146 30 Y CA 1.330 59.436 58.100 0.011 0.000 1.164 30 Y CB -0.317 38.223 38.460 0.133 0.000 0.982 30 Y HN -0.098 nan 8.280 nan 0.000 0.515 31 L N -0.007 121.125 121.223 -0.152 0.000 2.056 31 L HA -0.141 4.199 4.340 0.000 0.000 0.207 31 L C 2.810 179.539 176.870 -0.234 0.000 1.078 31 L CA 1.064 55.724 54.840 -0.300 0.000 0.749 31 L CB -0.946 40.921 42.059 -0.320 0.000 0.901 31 L HN 0.341 nan 8.230 nan 0.000 0.433 32 A N -0.802 121.927 122.820 -0.151 0.000 2.076 32 A HA -0.146 4.174 4.320 0.000 0.000 0.220 32 A C 2.170 179.685 177.584 -0.116 0.000 1.160 32 A CA 1.835 53.807 52.037 -0.108 0.000 0.653 32 A CB -0.377 18.585 19.000 -0.062 0.000 0.801 32 A HN 0.419 nan 8.150 nan 0.000 0.455 33 S N -1.742 113.865 115.700 -0.155 0.000 2.597 33 S HA 0.418 4.888 4.470 0.000 0.000 0.224 33 S C 1.209 175.689 174.600 -0.201 0.000 0.955 33 S CA 0.560 58.669 58.200 -0.151 0.000 0.933 33 S CB 0.315 63.435 63.200 -0.135 0.000 0.788 33 S HN 1.571 nan 8.310 nan 0.000 0.488 34 G N 1.306 109.961 108.800 -0.242 0.000 2.179 34 G HA2 -0.145 3.815 3.960 0.000 0.000 0.220 34 G HA3 -0.145 3.815 3.960 0.000 0.000 0.220 34 G C 0.346 175.035 174.900 -0.351 0.000 0.990 34 G CA -0.483 44.476 45.100 -0.235 0.000 0.646 34 G HN 0.806 nan 8.290 nan 0.000 0.517 35 G N -0.303 108.096 108.800 -0.668 0.000 2.491 35 G HA2 0.416 4.376 3.960 0.000 0.000 0.238 35 G HA3 0.416 4.376 3.960 0.000 0.000 0.238 35 G C 0.182 174.799 174.900 -0.471 0.000 1.277 35 G CA 0.593 45.007 45.100 -1.143 0.000 0.851 35 G HN 0.632 nan 8.290 nan 0.000 0.573 36 Q N 2.023 121.768 119.800 -0.091 0.000 2.288 36 Q HA 0.237 4.577 4.340 0.000 0.000 0.258 36 Q C -2.077 174.098 176.000 0.292 0.000 0.957 36 Q CA -1.516 54.345 55.803 0.097 0.000 0.919 36 Q CB 0.883 29.685 28.738 0.107 0.000 1.185 36 Q HN 0.249 nan 8.270 nan 0.000 0.408 37 P HA -0.065 nan 4.420 nan 0.000 0.267 37 P C -0.658 176.778 177.300 0.227 0.000 1.201 37 P CA 0.282 63.552 63.100 0.283 0.000 0.775 37 P CB 0.435 32.226 31.700 0.153 0.000 0.854 38 I N 1.162 121.854 120.570 0.203 0.000 2.683 38 I HA 0.029 4.199 4.170 0.000 0.000 0.286 38 I C 1.413 177.530 176.117 0.000 0.000 1.175 38 I CA 0.656 61.965 61.300 0.015 0.000 1.429 38 I CB 0.094 37.991 38.000 -0.172 0.000 1.371 38 I HN 0.456 nan 8.210 nan 0.000 0.569 39 T N 1.301 115.855 114.554 -0.001 0.000 2.819 39 T HA 0.392 4.742 4.350 0.000 0.000 0.271 39 T C 0.461 175.160 174.700 -0.002 0.000 0.986 39 T CA -0.756 61.348 62.100 0.007 0.000 0.989 39 T CB 1.073 69.959 68.868 0.030 0.000 1.396 39 T HN 0.604 nan 8.240 nan 0.000 0.597 40 N N -1.188 117.528 118.700 0.026 0.000 2.776 40 N HA -0.141 4.599 4.740 0.000 0.000 0.250 40 N C -0.457 175.078 175.510 0.041 0.000 1.112 40 N CA 0.309 53.380 53.050 0.036 0.000 0.733 40 N CB -2.402 36.096 38.487 0.019 0.000 1.097 40 N HN 0.735 nan 8.380 nan 0.000 0.558 41 C N 0.529 119.859 119.300 0.051 0.000 2.605 41 C HA 0.505 4.965 4.460 0.000 0.000 0.404 41 C C 1.430 176.559 174.990 0.232 0.000 1.284 41 C CA -0.970 58.091 59.018 0.072 0.000 2.199 41 C CB 0.777 28.459 27.740 -0.097 0.000 2.647 41 C HN 0.253 nan 8.230 nan 0.000 0.604 42 V N 1.554 121.617 119.914 0.248 0.000 2.407 42 V HA 0.476 4.596 4.120 0.000 0.000 0.278 42 V C -0.239 176.003 176.094 0.247 0.000 1.037 42 V CA -0.563 61.866 62.300 0.214 0.000 0.900 42 V CB 0.599 32.502 31.823 0.133 0.000 0.983 42 V HN 0.826 nan 8.190 nan 0.000 0.459 43 K N 4.997 125.442 120.400 0.075 0.000 2.172 43 K HA 0.546 4.866 4.320 0.000 0.000 0.276 43 K C -0.383 176.144 176.600 -0.121 0.000 1.013 43 K CA -0.792 55.361 56.287 -0.223 0.000 0.913 43 K CB 1.151 33.477 32.500 -0.290 0.000 1.055 43 K HN 0.681 nan 8.250 nan 0.000 0.461 44 M N 3.423 122.923 119.600 -0.166 0.000 2.274 44 M HA 0.206 4.686 4.480 0.000 0.000 0.344 44 M C -0.338 175.894 176.300 -0.114 0.000 1.161 44 M CA -1.049 54.191 55.300 -0.101 0.000 1.126 44 M CB 0.416 32.949 32.600 -0.111 0.000 1.522 44 M HN 0.366 nan 8.290 nan 0.000 0.461 45 L N 4.621 125.797 121.223 -0.077 0.000 2.260 45 L HA 0.468 4.808 4.340 0.000 0.000 0.289 45 L C -0.472 176.353 176.870 -0.075 0.000 1.057 45 L CA 0.029 54.841 54.840 -0.048 0.000 0.811 45 L CB 0.032 42.073 42.059 -0.030 0.000 1.184 45 L HN 0.972 nan 8.230 nan 0.000 0.429 46 C N 0.812 120.073 119.300 -0.065 0.000 3.285 46 C HA 0.630 5.090 4.460 0.000 0.000 0.320 46 C C 1.651 176.642 174.990 0.001 0.000 1.411 46 C CA 0.053 59.003 59.018 -0.114 0.000 1.429 46 C CB 1.222 28.804 27.740 -0.263 0.000 1.812 46 C HN 0.830 nan 8.230 nan 0.000 0.454 47 T N -2.900 111.637 114.554 -0.027 0.000 2.995 47 T HA 0.027 4.377 4.350 0.000 0.000 0.269 47 T C 0.778 175.564 174.700 0.142 0.000 1.091 47 T CA 1.711 63.840 62.100 0.049 0.000 1.128 47 T CB -0.665 68.206 68.868 0.005 0.000 0.891 47 T HN 1.023 nan 8.240 nan 0.000 0.492 48 H N 1.188 120.234 119.070 -0.039 0.000 2.903 48 H HA -0.127 4.429 4.556 0.000 0.000 0.285 48 H C 0.288 175.607 175.328 -0.016 0.000 1.231 48 H CA 1.196 57.227 56.048 -0.028 0.000 1.135 48 H CB -2.186 27.559 29.762 -0.028 0.000 1.328 48 H HN 0.746 nan 8.280 nan 0.000 0.388 49 T N -2.584 111.990 114.554 0.034 0.000 3.442 49 T HA 0.466 4.816 4.350 0.000 0.000 0.295 49 T C 1.008 175.708 174.700 -0.001 0.000 1.007 49 T CA 0.138 62.253 62.100 0.025 0.000 0.962 49 T CB 0.788 69.669 68.868 0.020 0.000 1.187 49 T HN 0.477 nan 8.240 nan 0.000 0.490 50 G N 1.177 109.965 108.800 -0.020 0.000 2.525 50 G HA2 0.409 4.369 3.960 0.000 0.000 0.287 50 G HA3 0.409 4.369 3.960 0.000 0.000 0.287 50 G C 1.183 176.081 174.900 -0.004 0.000 1.350 50 G CA 0.049 45.134 45.100 -0.026 0.000 1.039 50 G HN 0.343 nan 8.290 nan 0.000 0.513 51 T N -3.578 110.974 114.554 -0.003 0.000 2.962 51 T HA 0.195 4.545 4.350 0.000 0.000 0.270 51 T C 1.982 176.695 174.700 0.022 0.000 1.088 51 T CA 1.315 63.420 62.100 0.008 0.000 1.127 51 T CB -0.292 68.578 68.868 0.003 0.000 0.883 51 T HN 2.162 nan 8.240 nan 0.000 0.493 52 G N 0.854 109.669 108.800 0.026 0.000 2.162 52 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 52 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 52 G C -0.063 174.872 174.900 0.058 0.000 0.976 52 G CA 0.262 45.395 45.100 0.056 0.000 0.655 52 G HN 0.708 nan 8.290 nan 0.000 0.533 53 Q N -0.574 119.237 119.800 0.019 0.000 2.454 53 Q HA 0.557 4.897 4.340 0.000 0.000 0.247 53 Q C 1.852 177.815 176.000 -0.062 0.000 1.028 53 Q CA 0.156 55.941 55.803 -0.029 0.000 0.910 53 Q CB 0.685 29.399 28.738 -0.040 0.000 1.276 53 Q HN 0.555 nan 8.270 nan 0.000 0.489 54 A N 2.390 125.060 122.820 -0.251 0.000 1.898 54 A HA -0.009 4.311 4.320 0.000 0.000 0.216 54 A C 0.752 178.230 177.584 -0.177 0.000 1.181 54 A CA 1.145 52.908 52.037 -0.457 0.000 0.620 54 A CB 0.164 18.270 19.000 -1.490 0.000 0.819 54 A HN 0.650 nan 8.150 nan 0.000 0.442 55 I N 0.611 121.085 120.570 -0.160 0.000 2.497 55 I HA 0.292 4.462 4.170 0.000 0.000 0.284 55 I C -0.523 175.589 176.117 -0.009 0.000 1.060 55 I CA -0.346 60.931 61.300 -0.039 0.000 1.071 55 I CB 2.259 40.213 38.000 -0.077 0.000 1.216 55 I HN 0.242 nan 8.210 nan 0.000 0.442 56 T N 1.259 115.852 114.554 0.065 0.000 2.907 56 T HA 0.408 4.758 4.350 0.000 0.000 0.290 56 T C 0.924 175.720 174.700 0.159 0.000 1.066 56 T CA -0.642 61.508 62.100 0.084 0.000 1.012 56 T CB 2.003 70.918 68.868 0.079 0.000 1.184 56 T HN 0.281 nan 8.240 nan 0.000 0.522 57 V N -1.627 118.368 119.914 0.135 0.000 3.129 57 V HA 0.257 4.377 4.120 0.000 0.000 0.259 57 V C 0.910 177.179 176.094 0.293 0.000 1.116 57 V CA 1.024 63.427 62.300 0.171 0.000 1.127 57 V CB -1.612 30.263 31.823 0.086 0.000 0.742 57 V HN 1.218 nan 8.190 nan 0.000 0.474 58 T N -3.597 111.071 114.554 0.190 0.000 2.901 58 T HA 0.632 4.982 4.350 0.000 0.000 0.293 58 T C -3.368 171.225 174.700 -0.179 0.000 1.084 58 T CA -2.302 59.763 62.100 -0.058 0.000 1.008 58 T CB 1.857 70.669 68.868 -0.093 0.000 1.170 58 T HN 0.022 nan 8.240 nan 0.000 0.509 59 P HA 0.251 nan 4.420 nan 0.000 0.267 59 P C -0.040 177.159 177.300 -0.169 0.000 1.209 59 P CA 0.101 62.992 63.100 -0.348 0.000 0.763 59 P CB 0.278 31.712 31.700 -0.444 0.000 0.816 60 E N 1.630 121.780 120.200 -0.083 0.000 2.887 60 E HA 0.202 4.552 4.350 0.000 0.000 0.206 60 E C 0.065 176.627 176.600 -0.064 0.000 0.983 60 E CA -0.426 55.937 56.400 -0.063 0.000 1.141 60 E CB 0.702 30.392 29.700 -0.015 0.000 1.061 60 E HN 0.389 nan 8.360 nan 0.000 0.468 61 A N 2.069 124.808 122.820 -0.136 0.000 2.511 61 A HA 0.206 4.526 4.320 0.000 0.000 0.242 61 A C 0.657 178.191 177.584 -0.083 0.000 1.069 61 A CA -0.213 51.741 52.037 -0.139 0.000 0.763 61 A CB 0.012 18.809 19.000 -0.339 0.000 1.001 61 A HN 0.287 nan 8.150 nan 0.000 0.498 62 N N 1.586 120.303 118.700 0.027 0.000 2.593 62 N HA 0.310 5.050 4.740 0.000 0.000 0.304 62 N C 0.643 176.251 175.510 0.164 0.000 1.296 62 N CA -0.676 52.419 53.050 0.074 0.000 0.950 62 N CB 0.049 38.578 38.487 0.070 0.000 1.127 62 N HN 0.379 nan 8.380 nan 0.000 0.587 63 M N -0.473 119.206 119.600 0.132 0.000 2.549 63 M HA 0.003 4.483 4.480 0.000 0.000 0.260 63 M C -0.282 176.075 176.300 0.095 0.000 1.076 63 M CA 1.010 56.379 55.300 0.115 0.000 1.090 63 M CB -0.874 31.758 32.600 0.053 0.000 1.418 63 M HN 0.522 nan 8.290 nan 0.000 0.486 64 D N 0.103 120.565 120.400 0.104 0.000 2.402 64 D HA 0.180 4.820 4.640 0.000 0.000 0.216 64 D C 0.296 176.652 176.300 0.093 0.000 1.128 64 D CA 0.202 54.254 54.000 0.087 0.000 0.833 64 D CB 0.658 41.512 40.800 0.089 0.000 0.971 64 D HN 0.404 nan 8.370 nan 0.000 0.503 65 Q N -0.138 119.737 119.800 0.125 0.000 2.587 65 Q HA 0.445 4.785 4.340 0.000 0.000 0.293 65 Q C -0.539 175.538 176.000 0.128 0.000 1.083 65 Q CA -0.888 54.973 55.803 0.096 0.000 0.792 65 Q CB 2.233 31.022 28.738 0.085 0.000 1.484 65 Q HN -0.188 nan 8.270 nan 0.000 0.446 66 E N 0.269 120.505 120.200 0.059 0.000 2.277 66 E HA 0.512 4.862 4.350 0.000 0.000 0.266 66 E C -1.256 175.249 176.600 -0.160 0.000 0.901 66 E CA -0.530 55.832 56.400 -0.063 0.000 0.782 66 E CB 2.330 31.926 29.700 -0.173 0.000 1.228 66 E HN 0.363 nan 8.360 nan 0.000 0.424 67 S N 1.297 116.805 115.700 -0.320 0.000 2.475 67 S HA 0.667 5.137 4.470 0.000 0.000 0.298 67 S C -0.946 173.472 174.600 -0.304 0.000 1.119 67 S CA -0.501 57.596 58.200 -0.171 0.000 1.085 67 S CB 0.292 63.397 63.200 -0.158 0.000 1.028 67 S HN 0.255 nan 8.310 nan 0.000 0.489 68 F N 0.661 120.674 119.950 0.105 0.000 2.577 68 F HA 0.560 5.087 4.527 0.000 0.000 0.318 68 F C 0.956 176.840 175.800 0.139 0.000 1.065 68 F CA -0.868 57.193 58.000 0.102 0.000 0.929 68 F CB 1.332 40.364 39.000 0.054 0.000 1.237 68 F HN 0.630 nan 8.300 nan 0.000 0.468 69 G N 0.698 109.679 108.800 0.302 0.000 2.365 69 G HA2 0.359 4.319 3.960 0.000 0.000 0.249 69 G HA3 0.359 4.319 3.960 0.000 0.000 0.249 69 G C 0.899 175.834 174.900 0.058 0.000 1.288 69 G CA 0.015 45.190 45.100 0.126 0.000 0.887 69 G HN 0.965 nan 8.290 nan 0.000 0.524 70 G N 2.342 111.096 108.800 -0.078 0.000 2.491 70 G HA2 -0.090 3.870 3.960 0.000 0.000 0.218 70 G HA3 -0.090 3.870 3.960 0.000 0.000 0.218 70 G C 2.055 176.953 174.900 -0.004 0.000 1.180 70 G CA 1.664 46.748 45.100 -0.027 0.000 0.774 70 G HN 1.000 nan 8.290 nan 0.000 0.562 71 A N 0.615 123.426 122.820 -0.014 0.000 1.940 71 A HA -0.042 4.278 4.320 0.000 0.000 0.219 71 A C 2.674 180.247 177.584 -0.019 0.000 1.176 71 A CA 2.342 54.380 52.037 0.002 0.000 0.631 71 A CB -0.693 18.319 19.000 0.021 0.000 0.814 71 A HN 0.333 nan 8.150 nan 0.000 0.446 72 S N -1.325 114.374 115.700 -0.002 0.000 2.419 72 S HA -0.185 4.285 4.470 0.000 0.000 0.235 72 S C 1.525 176.088 174.600 -0.062 0.000 1.019 72 S CA 1.441 59.635 58.200 -0.011 0.000 0.982 72 S CB -0.534 62.699 63.200 0.055 0.000 0.789 72 S HN 0.728 nan 8.310 nan 0.000 0.490 73 C N 0.202 119.468 119.300 -0.056 0.000 2.791 73 C HA 0.379 4.839 4.460 0.000 0.000 0.270 73 C C 1.271 176.199 174.990 -0.104 0.000 1.257 73 C CA -1.440 57.515 59.018 -0.105 0.000 1.699 73 C CB -1.339 26.357 27.740 -0.074 0.000 1.904 73 C HN 0.634 nan 8.230 nan 0.000 0.603 74 C N 1.890 121.136 119.300 -0.090 0.000 2.303 74 C HA 0.420 4.880 4.460 0.000 0.000 0.341 74 C C 1.787 176.627 174.990 -0.250 0.000 1.244 74 C CA -0.569 58.391 59.018 -0.098 0.000 1.765 74 C CB -1.202 26.545 27.740 0.011 0.000 2.379 74 C HN 0.646 nan 8.230 nan 0.000 0.530 75 L N 6.112 127.096 121.223 -0.398 0.000 2.043 75 L HA -0.083 4.257 4.340 0.000 0.000 0.212 75 L C 1.695 178.153 176.870 -0.687 0.000 1.075 75 L CA 2.275 56.748 54.840 -0.613 0.000 0.752 75 L CB -0.776 40.826 42.059 -0.762 0.000 0.891 75 L HN 0.886 nan 8.230 nan 0.000 0.432 76 Y N -2.027 118.039 120.300 -0.390 0.000 2.200 76 Y HA -0.218 4.332 4.550 -0.000 0.000 0.290 76 Y C 2.717 178.305 175.900 -0.520 0.000 1.137 76 Y CA 1.372 59.127 58.100 -0.575 0.000 1.163 76 Y CB -1.136 36.685 38.460 -1.065 0.000 0.988 76 Y HN 0.232 nan 8.280 nan 0.000 0.518 77 C N -0.073 119.075 119.300 -0.254 0.000 2.429 77 C HA -0.129 4.331 4.460 0.000 0.000 0.277 77 C C 2.697 177.477 174.990 -0.350 0.000 1.262 77 C CA 0.749 59.676 59.018 -0.151 0.000 1.733 77 C CB -0.766 26.960 27.740 -0.023 0.000 2.010 77 C HN 0.451 nan 8.230 nan 0.000 0.483 78 R N -0.207 120.076 120.500 -0.363 0.000 2.148 78 R HA -0.056 4.284 4.340 0.000 0.000 0.227 78 R C 1.784 177.779 176.300 -0.509 0.000 1.103 78 R CA 1.039 56.887 56.100 -0.420 0.000 0.983 78 R CB -0.813 29.289 30.300 -0.330 0.000 0.874 78 R HN 0.526 nan 8.270 nan 0.000 0.451 79 C N -0.754 118.274 119.300 -0.454 0.000 2.673 79 C HA 0.142 4.602 4.460 0.000 0.000 0.264 79 C C 0.380 175.231 174.990 -0.233 0.000 1.304 79 C CA -0.376 58.429 59.018 -0.355 0.000 1.727 79 C CB -0.945 26.580 27.740 -0.359 0.000 1.932 79 C HN 0.558 nan 8.230 nan 0.000 0.563 80 H N 0.229 119.222 119.070 -0.127 0.000 2.862 80 H HA -0.158 4.398 4.556 0.000 0.000 0.290 80 H C 0.054 175.343 175.328 -0.065 0.000 1.211 80 H CA 1.487 57.498 56.048 -0.063 0.000 1.140 80 H CB -2.053 27.680 29.762 -0.048 0.000 1.341 80 H HN 0.642 nan 8.280 nan 0.000 0.392 81 I N -2.994 117.555 120.570 -0.035 0.000 3.023 81 I HA 0.501 4.671 4.170 0.000 0.000 0.312 81 I C 0.525 176.626 176.117 -0.028 0.000 1.056 81 I CA -1.076 60.203 61.300 -0.034 0.000 1.033 81 I CB 1.774 39.718 38.000 -0.093 0.000 1.233 81 I HN -0.278 nan 8.210 nan 0.000 0.462 82 D N 1.574 121.978 120.400 0.007 0.000 2.400 82 D HA 0.123 4.763 4.640 0.000 0.000 0.238 82 D C -0.332 175.880 176.300 -0.148 0.000 1.157 82 D CA 0.556 54.575 54.000 0.031 0.000 0.889 82 D CB 0.537 41.361 40.800 0.041 0.000 1.199 82 D HN 0.504 nan 8.370 nan 0.000 0.436 83 H N 0.749 119.630 119.070 -0.315 0.000 2.508 83 H HA 0.191 4.747 4.556 0.000 0.000 0.358 83 H C -1.073 173.934 175.328 -0.535 0.000 1.212 83 H CA -1.161 54.512 56.048 -0.625 0.000 1.356 83 H CB 0.539 29.944 29.762 -0.595 0.000 1.525 83 H HN 0.251 nan 8.280 nan 0.000 0.578 84 P HA 0.028 nan 4.420 nan 0.000 0.214 84 P C -0.341 176.836 177.300 -0.205 0.000 1.119 84 P CA 0.076 62.976 63.100 -0.333 0.000 0.921 84 P CB 0.677 32.156 31.700 -0.368 0.000 0.820 90 C N 2.648 121.648 119.300 -0.500 0.000 2.547 90 C HA 0.559 5.019 4.460 0.000 0.000 0.313 90 C C 0.213 175.116 174.990 -0.145 0.000 1.191 90 C CA 0.042 58.726 59.018 -0.558 0.000 1.474 90 C CB 0.590 27.862 27.740 -0.780 0.000 2.081 90 C HN 0.639 nan 8.230 nan 0.000 0.476 91 D N 3.403 123.761 120.400 -0.069 0.000 2.333 91 D HA -0.022 4.618 4.640 0.000 0.000 0.208 91 D C 1.456 177.752 176.300 -0.006 0.000 0.984 91 D CA 0.617 54.605 54.000 -0.021 0.000 0.873 91 D CB -0.010 40.788 40.800 -0.005 0.000 0.935 91 D HN 0.637 nan 8.370 nan 0.000 0.521 92 L N -0.417 120.810 121.223 0.006 0.000 2.298 92 L HA 0.099 4.439 4.340 0.000 0.000 0.209 92 L C 1.321 178.174 176.870 -0.028 0.000 1.084 92 L CA -0.127 54.718 54.840 0.009 0.000 0.816 92 L CB -0.183 41.903 42.059 0.045 0.000 0.967 92 L HN -0.137 nan 8.230 nan 0.000 0.460 93 K N 0.915 121.308 120.400 -0.012 0.000 2.472 93 K HA 0.087 4.407 4.320 0.000 0.000 0.280 93 K C 1.027 177.605 176.600 -0.038 0.000 1.028 93 K CA 0.975 57.261 56.287 -0.002 0.000 1.045 93 K CB 0.248 32.793 32.500 0.076 0.000 0.902 93 K HN 0.283 nan 8.250 nan 0.000 0.478 94 G N 3.087 111.829 108.800 -0.096 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 0.036 174.774 174.900 -0.270 0.000 0.988 94 G CA 0.458 45.480 45.100 -0.130 0.000 0.625 94 G HN 0.598 nan 8.290 nan 0.000 0.527 95 K N -1.118 119.093 120.400 -0.313 0.000 2.450 95 K HA 0.710 5.030 4.320 0.000 0.000 0.248 95 K C -0.912 175.238 176.600 -0.751 0.000 1.056 95 K CA -0.844 55.215 56.287 -0.380 0.000 0.974 95 K CB 0.984 33.416 32.500 -0.113 0.000 1.334 95 K HN 0.103 nan 8.250 nan 0.000 0.516 96 Y N -0.092 120.239 120.300 0.051 0.000 2.391 96 Y HA 0.316 4.866 4.550 0.000 0.000 0.341 96 Y C -0.559 175.401 175.900 0.100 0.000 0.965 96 Y CA -1.056 57.085 58.100 0.068 0.000 1.067 96 Y CB 1.873 40.351 38.460 0.031 0.000 1.199 96 Y HN 0.030 nan 8.280 nan 0.000 0.450 97 V N 3.436 123.508 119.914 0.263 0.000 2.370 97 V HA 0.351 4.471 4.120 0.000 0.000 0.283 97 V C -0.622 175.676 176.094 0.340 0.000 1.023 97 V CA -0.983 61.496 62.300 0.298 0.000 0.857 97 V CB 1.265 33.272 31.823 0.306 0.000 0.985 97 V HN 0.626 nan 8.190 nan 0.000 0.443 98 Q N 4.310 124.305 119.800 0.324 0.000 2.296 98 Q HA 0.604 4.944 4.340 0.000 0.000 0.257 98 Q C -0.720 175.464 176.000 0.308 0.000 0.942 98 Q CA 0.237 56.201 55.803 0.269 0.000 0.939 98 Q CB 1.414 30.270 28.738 0.198 0.000 1.198 98 Q HN 0.656 nan 8.270 nan 0.000 0.429 99 I N 4.654 125.288 120.570 0.107 0.000 2.436 99 I HA 0.373 4.543 4.170 0.000 0.000 0.289 99 I C -2.270 173.689 176.117 -0.263 0.000 1.010 99 I CA -2.704 58.407 61.300 -0.315 0.000 1.098 99 I CB 2.179 39.972 38.000 -0.345 0.000 1.266 99 I HN 0.337 nan 8.210 nan 0.000 0.434 100 P HA 0.008 nan 4.420 nan 0.000 0.262 100 P C 0.738 177.968 177.300 -0.116 0.000 1.182 100 P CA 0.288 63.293 63.100 -0.157 0.000 0.761 100 P CB 0.494 32.123 31.700 -0.118 0.000 0.795 101 T N 0.996 115.545 114.554 -0.009 0.000 2.778 101 T HA -0.177 4.173 4.350 0.000 0.000 0.269 101 T C 1.632 176.336 174.700 0.006 0.000 1.050 101 T CA 2.277 64.386 62.100 0.014 0.000 1.137 101 T CB -0.913 67.972 68.868 0.029 0.000 0.860 101 T HN 0.605 nan 8.240 nan 0.000 0.468 102 T N -1.346 113.217 114.554 0.015 0.000 3.051 102 T HA -0.041 4.309 4.350 0.000 0.000 0.269 102 T C 1.772 176.481 174.700 0.016 0.000 1.127 102 T CA 0.741 62.861 62.100 0.033 0.000 1.107 102 T CB -0.660 68.254 68.868 0.078 0.000 0.898 102 T HN 0.475 nan 8.240 nan 0.000 0.517 103 C N 0.891 120.154 119.300 -0.061 0.000 3.336 103 C HA 0.726 5.186 4.460 0.000 0.000 0.291 103 C C 2.647 177.551 174.990 -0.144 0.000 1.363 103 C CA -0.625 58.338 59.018 -0.091 0.000 1.737 103 C CB -0.848 26.798 27.740 -0.156 0.000 2.274 103 C HN 0.670 nan 8.230 nan 0.000 0.663 104 A N 2.311 125.072 122.820 -0.099 0.000 2.259 104 A HA -0.149 4.171 4.320 0.000 0.000 0.212 104 A C 1.584 179.170 177.584 0.002 0.000 1.178 104 A CA 1.526 53.554 52.037 -0.015 0.000 0.734 104 A CB -0.851 18.262 19.000 0.190 0.000 0.774 104 A HN 0.882 nan 8.150 nan 0.000 0.481 105 N N -1.360 117.334 118.700 -0.011 0.000 2.463 105 N HA 0.026 4.766 4.740 0.000 0.000 0.181 105 N C 0.123 175.623 175.510 -0.016 0.000 1.078 105 N CA 0.778 53.832 53.050 0.006 0.000 0.902 105 N CB 0.138 38.636 38.487 0.018 0.000 0.970 105 N HN 0.207 nan 8.380 nan 0.000 0.451 106 D N -0.659 119.713 120.400 -0.046 0.000 2.621 106 D HA 0.262 4.902 4.640 0.000 0.000 0.274 106 D C -2.200 174.055 176.300 -0.074 0.000 1.215 106 D CA -2.197 51.795 54.000 -0.015 0.000 0.810 106 D CB 1.071 41.898 40.800 0.045 0.000 1.248 106 D HN -0.113 nan 8.370 nan 0.000 0.517 107 P HA -0.093 nan 4.420 nan 0.000 0.217 107 P C 1.621 178.830 177.300 -0.151 0.000 1.151 107 P CA 0.395 63.280 63.100 -0.357 0.000 0.828 107 P CB 0.516 31.699 31.700 -0.862 0.000 0.788 108 V N 0.224 120.064 119.914 -0.123 0.000 2.261 108 V HA -0.181 3.939 4.120 0.000 0.000 0.246 108 V C 2.596 178.721 176.094 0.052 0.000 1.047 108 V CA 2.602 64.843 62.300 -0.099 0.000 1.015 108 V CB -1.900 29.776 31.823 -0.245 0.000 0.642 108 V HN 0.172 nan 8.190 nan 0.000 0.446 109 G N -1.421 107.528 108.800 0.248 0.000 2.443 109 G HA2 -0.266 3.694 3.960 0.000 0.000 0.219 109 G HA3 -0.266 3.694 3.960 0.000 0.000 0.219 109 G C 1.550 176.480 174.900 0.049 0.000 1.131 109 G CA 0.680 45.928 45.100 0.248 0.000 0.775 109 G HN 0.481 nan 8.290 nan 0.000 0.547 110 F N 2.552 122.416 119.950 -0.143 0.000 2.134 110 F HA -0.153 4.374 4.527 0.000 0.000 0.299 110 F C 3.004 178.594 175.800 -0.351 0.000 1.097 110 F CA 2.310 60.133 58.000 -0.295 0.000 1.264 110 F CB -0.269 38.485 39.000 -0.409 0.000 1.001 110 F HN 0.206 nan 8.300 nan 0.000 0.479 111 T N -1.307 113.231 114.554 -0.026 0.000 2.951 111 T HA -0.107 4.243 4.350 0.000 0.000 0.268 111 T C 2.016 176.719 174.700 0.004 0.000 1.073 111 T CA 1.351 63.460 62.100 0.015 0.000 1.134 111 T CB -0.771 68.239 68.868 0.236 0.000 0.884 111 T HN 0.392 nan 8.240 nan 0.000 0.479 112 L N -0.055 121.157 121.223 -0.018 0.000 2.109 112 L HA 0.139 4.479 4.340 0.000 0.000 0.207 112 L C 3.194 180.036 176.870 -0.046 0.000 1.086 112 L CA 1.121 55.966 54.840 0.007 0.000 0.760 112 L CB -0.312 41.767 42.059 0.033 0.000 0.910 112 L HN 0.179 nan 8.230 nan 0.000 0.437 113 R N -0.686 119.724 120.500 -0.149 0.000 2.200 113 R HA 0.063 4.403 4.340 0.000 0.000 0.208 113 R C 0.396 176.560 176.300 -0.228 0.000 1.033 113 R CA 0.206 56.199 56.100 -0.180 0.000 1.000 113 R CB 0.008 30.177 30.300 -0.218 0.000 0.906 113 R HN 0.397 nan 8.270 nan 0.000 0.462 114 N N 0.193 118.673 118.700 -0.368 0.000 2.483 114 N HA 0.252 4.992 4.740 0.000 0.000 0.285 114 N C -0.757 174.865 175.510 0.185 0.000 1.210 114 N CA -0.087 52.800 53.050 -0.272 0.000 0.931 114 N CB 2.006 39.906 38.487 -0.979 0.000 1.220 114 N HN -0.207 nan 8.380 nan 0.000 0.542 115 T N 0.273 115.037 114.554 0.349 0.000 2.861 115 T HA 0.328 4.678 4.350 0.000 0.000 0.287 115 T C -0.093 174.800 174.700 0.322 0.000 1.003 115 T CA -0.523 61.765 62.100 0.313 0.000 0.977 115 T CB 1.762 70.724 68.868 0.157 0.000 0.996 115 T HN 0.061 nan 8.240 nan 0.000 0.448 116 V N 2.241 122.180 119.914 0.043 0.000 2.498 116 V HA 0.200 4.320 4.120 0.000 0.000 0.279 116 V C 0.950 177.008 176.094 -0.060 0.000 1.048 116 V CA -0.904 61.274 62.300 -0.203 0.000 0.967 116 V CB 1.085 32.671 31.823 -0.396 0.000 0.988 116 V HN 1.135 nan 8.190 nan 0.000 0.473 117 C N 5.430 124.708 119.300 -0.036 0.000 2.648 117 C HA 0.164 4.624 4.460 0.000 0.000 0.415 117 C C 2.211 177.183 174.990 -0.031 0.000 1.366 117 C CA 0.423 59.438 59.018 -0.004 0.000 1.756 117 C CB -0.012 27.738 27.740 0.017 0.000 2.549 117 C HN 1.125 nan 8.230 nan 0.000 0.597 118 T N 2.815 117.360 114.554 -0.016 0.000 3.035 118 T HA -0.080 4.270 4.350 0.000 0.000 0.268 118 T C 1.352 176.041 174.700 -0.017 0.000 1.109 118 T CA 1.628 63.715 62.100 -0.021 0.000 1.119 118 T CB -0.160 68.702 68.868 -0.011 0.000 0.900 118 T HN 0.596 nan 8.240 nan 0.000 0.503 119 V N 1.536 121.444 119.914 -0.009 0.000 2.326 119 V HA -0.030 4.090 4.120 0.000 0.000 0.238 119 V C 3.169 179.258 176.094 -0.009 0.000 1.038 119 V CA 1.306 63.603 62.300 -0.006 0.000 1.032 119 V CB -0.489 31.336 31.823 0.003 0.000 0.675 119 V HN 0.857 nan 8.190 nan 0.000 0.467 120 C N 0.268 119.565 119.300 -0.005 0.000 2.594 120 C HA 0.517 4.977 4.460 0.000 0.000 0.265 120 C C 2.050 177.025 174.990 -0.024 0.000 1.351 120 C CA -0.060 58.955 59.018 -0.006 0.000 1.744 120 C CB -0.525 27.221 27.740 0.011 0.000 1.890 120 C HN 1.010 nan 8.230 nan 0.000 0.551 121 G N 0.745 109.517 108.800 -0.047 0.000 2.162 121 G HA2 -0.249 3.711 3.960 0.000 0.000 0.260 121 G HA3 -0.249 3.711 3.960 0.000 0.000 0.260 121 G C -0.042 174.773 174.900 -0.142 0.000 0.976 121 G CA 0.755 45.799 45.100 -0.094 0.000 0.655 121 G HN 0.625 nan 8.290 nan 0.000 0.533 122 M N -1.124 118.428 119.600 -0.080 0.000 2.613 122 M HA 0.550 5.030 4.480 0.000 0.000 0.301 122 M C 0.202 176.490 176.300 -0.020 0.000 1.205 122 M CA -0.889 54.377 55.300 -0.058 0.000 0.950 122 M CB 0.916 33.552 32.600 0.061 0.000 1.585 122 M HN 0.161 nan 8.290 nan 0.000 0.490 123 W N 1.312 122.711 121.300 0.166 0.000 2.210 123 W HA 0.166 4.826 4.660 0.000 0.000 0.330 123 W C 0.141 176.786 176.519 0.209 0.000 1.334 123 W CA -0.176 57.292 57.345 0.205 0.000 1.227 123 W CB 0.090 29.738 29.460 0.313 0.000 1.178 123 W HN 0.345 nan 8.180 nan 0.000 0.560 124 K N 1.995 122.650 120.400 0.425 0.000 2.412 124 K HA 0.316 4.636 4.320 0.000 0.000 0.284 124 K C 0.912 177.690 176.600 0.295 0.000 1.046 124 K CA 1.404 57.852 56.287 0.268 0.000 0.999 124 K CB 0.277 32.888 32.500 0.185 0.000 0.941 124 K HN 0.675 nan 8.250 nan 0.000 0.474 125 G N 3.055 111.958 108.800 0.172 0.000 2.234 125 G HA2 -0.256 3.704 3.960 0.000 0.000 0.235 125 G HA3 -0.256 3.704 3.960 0.000 0.000 0.235 125 G C -0.495 174.302 174.900 -0.172 0.000 0.997 125 G CA -0.102 44.980 45.100 -0.029 0.000 0.623 125 G HN 0.517 nan 8.290 nan 0.000 0.514 126 Y N -0.210 120.218 120.300 0.213 0.000 2.513 126 Y HA 0.525 5.075 4.550 -0.000 0.000 0.341 126 Y C 1.163 177.212 175.900 0.248 0.000 1.075 126 Y CA -0.262 57.975 58.100 0.228 0.000 1.190 126 Y CB 1.203 39.838 38.460 0.291 0.000 1.111 126 Y HN 1.045 nan 8.280 nan 0.000 0.644 127 G N -0.668 108.298 108.800 0.276 0.000 2.541 127 G HA2 -0.270 3.690 3.960 0.000 0.000 0.201 127 G HA3 -0.270 3.690 3.960 0.000 0.000 0.201 127 G C 0.181 175.171 174.900 0.149 0.000 1.026 127 G CA -0.406 44.819 45.100 0.209 0.000 0.687 127 G HN 0.589 nan 8.290 nan 0.000 0.492 128 C N 2.788 122.186 119.300 0.163 0.000 2.634 128 C HA 0.569 5.029 4.460 0.000 0.000 0.418 128 C C 1.699 176.734 174.990 0.074 0.000 1.373 128 C CA 1.110 60.193 59.018 0.108 0.000 1.756 128 C CB -1.210 26.599 27.740 0.115 0.000 2.589 128 C HN 1.756 nan 8.230 nan 0.000 0.602 129 S N 0.000 115.732 115.700 0.054 0.000 2.498 129 S HA 0.000 4.470 4.470 0.000 0.000 0.327 129 S CA 0.000 58.223 58.200 0.039 0.000 1.107 129 S CB 0.000 63.220 63.200 0.033 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517