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_C 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 0.000 177.602 177.584 0.030 0.000 1.274 9 A CA 0.000 52.061 52.037 0.040 0.000 0.836 9 A CB 0.000 19.023 19.000 0.039 0.000 0.831 10 N N 1.426 120.135 118.700 0.016 0.000 2.166 10 N HA -0.093 4.647 4.740 0.000 0.000 0.186 10 N C 1.769 177.263 175.510 -0.026 0.000 1.019 10 N CA 1.762 54.804 53.050 -0.014 0.000 0.856 10 N CB -0.440 38.033 38.487 -0.023 0.000 0.993 10 N HN 0.463 nan 8.380 nan 0.000 0.426 11 S N 0.308 116.008 115.700 0.001 0.000 2.370 11 S HA -0.104 4.366 4.470 0.000 0.000 0.226 11 S C 2.029 176.644 174.600 0.024 0.000 1.033 11 S CA 1.412 59.622 58.200 0.016 0.000 1.011 11 S CB -0.409 62.812 63.200 0.035 0.000 0.852 11 S HN 0.432 nan 8.310 nan 0.000 0.457 12 T N 1.460 116.028 114.554 0.023 0.000 2.674 12 T HA -0.082 4.268 4.350 0.000 0.000 0.265 12 T C 1.925 176.629 174.700 0.007 0.000 1.039 12 T CA 1.403 63.522 62.100 0.032 0.000 1.150 12 T CB -0.618 68.269 68.868 0.031 0.000 0.864 12 T HN 0.265 nan 8.240 nan 0.000 0.427 13 V N 1.318 121.180 119.914 -0.086 0.000 2.343 13 V HA -0.079 4.041 4.120 0.000 0.000 0.247 13 V C 2.255 178.279 176.094 -0.117 0.000 1.051 13 V CA 1.556 63.709 62.300 -0.245 0.000 1.036 13 V CB -0.591 30.922 31.823 -0.518 0.000 0.654 13 V HN 0.489 nan 8.190 nan 0.000 0.451 14 L N -0.006 121.148 121.223 -0.116 0.000 2.046 14 L HA -0.122 4.218 4.340 0.000 0.000 0.208 14 L C 2.814 179.630 176.870 -0.090 0.000 1.077 14 L CA 1.925 56.677 54.840 -0.147 0.000 0.747 14 L CB -0.804 41.166 42.059 -0.149 0.000 0.896 14 L HN 0.432 nan 8.230 nan 0.000 0.432 15 S N -0.259 115.454 115.700 0.021 0.000 2.368 15 S HA -0.216 4.254 4.470 0.000 0.000 0.225 15 S C 1.969 176.693 174.600 0.208 0.000 1.030 15 S CA 1.136 59.418 58.200 0.136 0.000 0.999 15 S CB -0.326 63.007 63.200 0.221 0.000 0.844 15 S HN 0.400 nan 8.310 nan 0.000 0.459 16 F N 1.851 121.815 119.950 0.023 0.000 2.095 16 F HA -0.123 4.404 4.527 0.000 0.000 0.298 16 F C 2.394 178.197 175.800 0.004 0.000 1.104 16 F CA 1.451 59.472 58.000 0.035 0.000 1.232 16 F CB -0.993 37.993 39.000 -0.023 0.000 0.987 16 F HN 0.322 nan 8.300 nan 0.000 0.475 17 C N 0.392 119.569 119.300 -0.204 0.000 2.457 17 C HA 0.085 4.545 4.460 0.000 0.000 0.278 17 C C 3.152 177.948 174.990 -0.323 0.000 1.309 17 C CA 0.787 59.605 59.018 -0.333 0.000 1.735 17 C CB -1.752 25.838 27.740 -0.249 0.000 1.992 17 C HN 0.630 nan 8.230 nan 0.000 0.493 18 A N 0.398 123.005 122.820 -0.354 0.000 1.917 18 A HA -0.171 4.149 4.320 0.000 0.000 0.219 18 A C 1.640 178.862 177.584 -0.604 0.000 1.182 18 A CA 1.700 53.417 52.037 -0.534 0.000 0.633 18 A CB -0.788 17.762 19.000 -0.750 0.000 0.819 18 A HN 0.627 nan 8.150 nan 0.000 0.448 19 F N -0.232 119.658 119.950 -0.099 0.000 2.765 19 F HA 0.443 4.970 4.527 0.000 0.000 0.302 19 F C 1.390 177.119 175.800 -0.119 0.000 1.111 19 F CA -0.084 57.868 58.000 -0.080 0.000 1.359 19 F CB -0.047 38.926 39.000 -0.045 0.000 1.097 19 F HN 0.199 nan 8.300 nan 0.000 0.577 20 A N 0.560 123.315 122.820 -0.108 0.000 2.407 20 A HA 0.344 4.664 4.320 0.000 0.000 0.248 20 A C 1.515 179.055 177.584 -0.073 0.000 1.082 20 A CA -0.016 51.929 52.037 -0.153 0.000 0.785 20 A CB 0.430 19.229 19.000 -0.334 0.000 1.020 20 A HN 0.251 nan 8.150 nan 0.000 0.489 21 V N -1.206 118.684 119.914 -0.041 0.000 2.759 21 V HA 0.020 4.140 4.120 0.000 0.000 0.256 21 V C 0.464 176.547 176.094 -0.018 0.000 1.080 21 V CA 1.948 64.239 62.300 -0.015 0.000 1.101 21 V CB -0.574 31.249 31.823 -0.001 0.000 0.698 21 V HN 0.763 nan 8.190 nan 0.000 0.477 22 D N -0.022 120.358 120.400 -0.034 0.000 2.375 22 D HA 0.357 4.997 4.640 0.000 0.000 0.259 22 D C -2.150 174.127 176.300 -0.039 0.000 1.235 22 D CA -1.973 52.020 54.000 -0.012 0.000 0.924 22 D CB 2.029 42.830 40.800 0.001 0.000 1.143 22 D HN 0.059 nan 8.370 nan 0.000 0.529 23 P HA -0.108 nan 4.420 nan 0.000 0.215 23 P C 1.164 178.414 177.300 -0.084 0.000 1.153 23 P CA 1.415 64.448 63.100 -0.112 0.000 0.853 23 P CB 0.374 31.992 31.700 -0.136 0.000 0.788 24 A N -0.052 122.758 122.820 -0.017 0.000 1.902 24 A HA -0.227 4.093 4.320 0.000 0.000 0.217 24 A C 2.282 179.905 177.584 0.065 0.000 1.181 24 A CA 1.864 53.913 52.037 0.020 0.000 0.623 24 A CB -1.182 17.865 19.000 0.078 0.000 0.818 24 A HN 0.136 nan 8.150 nan 0.000 0.443 25 K N -0.302 120.125 120.400 0.045 0.000 2.097 25 K HA -0.042 4.278 4.320 0.000 0.000 0.205 25 K C 2.075 178.719 176.600 0.072 0.000 1.050 25 K CA 1.129 57.445 56.287 0.049 0.000 0.938 25 K CB -0.296 32.222 32.500 0.031 0.000 0.718 25 K HN 0.357 nan 8.250 nan 0.000 0.442 26 A N 0.368 123.212 122.820 0.039 0.000 1.898 26 A HA -0.179 4.141 4.320 0.000 0.000 0.216 26 A C 2.022 179.771 177.584 0.276 0.000 1.181 26 A CA 1.184 53.263 52.037 0.070 0.000 0.620 26 A CB -0.816 18.007 19.000 -0.294 0.000 0.819 26 A HN 0.541 nan 8.150 nan 0.000 0.442 27 Y N 0.776 121.106 120.300 0.050 0.000 2.181 27 Y HA -0.178 4.372 4.550 0.000 0.000 0.288 27 Y C 2.329 178.333 175.900 0.173 0.000 1.146 27 Y CA 2.011 60.171 58.100 0.099 0.000 1.164 27 Y CB -0.395 38.049 38.460 -0.027 0.000 0.982 27 Y HN 0.363 nan 8.280 nan 0.000 0.515 28 K N 0.032 120.477 120.400 0.076 0.000 1.991 28 K HA -0.223 4.097 4.320 0.000 0.000 0.212 28 K C 1.695 178.292 176.600 -0.005 0.000 1.049 28 K CA 2.204 58.473 56.287 -0.031 0.000 0.932 28 K CB -0.385 32.124 32.500 0.014 0.000 0.717 28 K HN 0.227 nan 8.250 nan 0.000 0.441 29 D N -0.304 120.144 120.400 0.079 0.000 2.158 29 D HA -0.204 4.436 4.640 0.000 0.000 0.197 29 D C 1.710 178.070 176.300 0.099 0.000 0.995 29 D CA 1.148 55.202 54.000 0.090 0.000 0.846 29 D CB -0.460 40.427 40.800 0.146 0.000 0.941 29 D HN 0.378 nan 8.370 nan 0.000 0.456 30 Y N 1.293 121.624 120.300 0.050 0.000 2.128 30 Y HA -0.172 4.378 4.550 0.000 0.000 0.284 30 Y C 2.137 177.974 175.900 -0.106 0.000 1.154 30 Y CA 1.401 59.502 58.100 0.002 0.000 1.149 30 Y CB -0.448 38.082 38.460 0.116 0.000 0.976 30 Y HN -0.073 nan 8.280 nan 0.000 0.505 31 L N -0.051 121.035 121.223 -0.228 0.000 2.083 31 L HA -0.188 4.152 4.340 0.000 0.000 0.209 31 L C 2.692 179.405 176.870 -0.261 0.000 1.083 31 L CA 1.117 55.746 54.840 -0.352 0.000 0.752 31 L CB -0.923 40.921 42.059 -0.358 0.000 0.899 31 L HN 0.380 nan 8.230 nan 0.000 0.433 32 A N -1.323 121.394 122.820 -0.171 0.000 2.172 32 A HA -0.095 4.225 4.320 0.000 0.000 0.216 32 A C 2.225 179.732 177.584 -0.128 0.000 1.154 32 A CA 1.336 53.301 52.037 -0.120 0.000 0.701 32 A CB -0.276 18.681 19.000 -0.070 0.000 0.789 32 A HN 0.342 nan 8.150 nan 0.000 0.465 33 S N -1.542 114.048 115.700 -0.182 0.000 2.556 33 S HA 0.377 4.847 4.470 0.000 0.000 0.216 33 S C 1.302 175.765 174.600 -0.229 0.000 0.970 33 S CA 0.633 58.724 58.200 -0.182 0.000 0.912 33 S CB 0.142 63.228 63.200 -0.189 0.000 0.790 33 S HN 1.509 nan 8.310 nan 0.000 0.504 34 G N 1.424 110.071 108.800 -0.255 0.000 2.132 34 G HA2 -0.173 3.787 3.960 0.000 0.000 0.234 34 G HA3 -0.173 3.787 3.960 0.000 0.000 0.234 34 G C 0.333 175.032 174.900 -0.334 0.000 0.989 34 G CA -0.295 44.665 45.100 -0.233 0.000 0.676 34 G HN 0.776 nan 8.290 nan 0.000 0.522 35 G N -0.788 107.636 108.800 -0.627 0.000 2.594 35 G HA2 0.447 4.407 3.960 0.000 0.000 0.243 35 G HA3 0.447 4.407 3.960 0.000 0.000 0.243 35 G C 0.184 174.838 174.900 -0.410 0.000 1.229 35 G CA 0.388 44.902 45.100 -0.976 0.000 0.843 35 G HN 0.592 nan 8.290 nan 0.000 0.578 36 Q N 0.978 120.744 119.800 -0.058 0.000 2.304 36 Q HA 0.221 4.561 4.340 0.000 0.000 0.260 36 Q C -2.124 174.037 176.000 0.268 0.000 0.965 36 Q CA -1.452 54.410 55.803 0.098 0.000 0.898 36 Q CB 0.932 29.739 28.738 0.116 0.000 1.196 36 Q HN 0.212 nan 8.270 nan 0.000 0.402 37 P HA 0.023 nan 4.420 nan 0.000 0.269 37 P C -0.613 176.824 177.300 0.228 0.000 1.215 37 P CA 0.082 63.337 63.100 0.258 0.000 0.780 37 P CB 0.486 32.270 31.700 0.139 0.000 0.898 38 I N 1.320 122.035 120.570 0.242 0.000 2.683 38 I HA 0.026 4.196 4.170 0.000 0.000 0.286 38 I C 1.407 177.534 176.117 0.017 0.000 1.175 38 I CA 0.734 62.064 61.300 0.050 0.000 1.429 38 I CB 0.134 38.053 38.000 -0.134 0.000 1.371 38 I HN 0.468 nan 8.210 nan 0.000 0.569 39 T N 1.466 116.027 114.554 0.011 0.000 2.844 39 T HA 0.385 4.735 4.350 0.000 0.000 0.274 39 T C 0.492 175.195 174.700 0.005 0.000 0.991 39 T CA -0.718 61.390 62.100 0.014 0.000 0.983 39 T CB 1.357 70.246 68.868 0.035 0.000 1.310 39 T HN 0.640 nan 8.240 nan 0.000 0.596 40 N N -1.021 117.697 118.700 0.032 0.000 2.818 40 N HA -0.143 4.597 4.740 0.000 0.000 0.250 40 N C -0.343 175.195 175.510 0.047 0.000 1.108 40 N CA 0.481 53.554 53.050 0.039 0.000 0.745 40 N CB -2.331 36.169 38.487 0.022 0.000 1.104 40 N HN 0.736 nan 8.380 nan 0.000 0.557 41 C N 0.508 119.845 119.300 0.061 0.000 2.604 41 C HA 0.525 4.985 4.460 0.000 0.000 0.396 41 C C 1.502 176.627 174.990 0.224 0.000 1.282 41 C CA -0.939 58.134 59.018 0.093 0.000 2.292 41 C CB 0.973 28.696 27.740 -0.028 0.000 2.633 41 C HN 0.244 nan 8.230 nan 0.000 0.620 42 V N 0.960 121.017 119.914 0.238 0.000 2.472 42 V HA 0.568 4.688 4.120 0.000 0.000 0.290 42 V C -0.440 175.778 176.094 0.207 0.000 1.037 42 V CA -0.520 61.896 62.300 0.193 0.000 0.908 42 V CB 0.857 32.753 31.823 0.123 0.000 0.985 42 V HN 0.861 nan 8.190 nan 0.000 0.454 43 K N 4.764 125.188 120.400 0.039 0.000 2.123 43 K HA 0.652 4.972 4.320 0.000 0.000 0.259 43 K C -0.615 175.921 176.600 -0.107 0.000 0.960 43 K CA -0.960 55.201 56.287 -0.211 0.000 0.872 43 K CB 1.612 33.918 32.500 -0.324 0.000 1.079 43 K HN 0.638 nan 8.250 nan 0.000 0.440 44 M N 2.429 121.944 119.600 -0.142 0.000 2.314 44 M HA 0.247 4.727 4.480 0.000 0.000 0.342 44 M C -0.406 175.831 176.300 -0.105 0.000 1.171 44 M CA -1.086 54.157 55.300 -0.095 0.000 1.098 44 M CB 0.409 32.933 32.600 -0.126 0.000 1.559 44 M HN 0.359 nan 8.290 nan 0.000 0.459 45 L N 4.473 125.652 121.223 -0.073 0.000 2.288 45 L HA 0.380 4.720 4.340 0.000 0.000 0.283 45 L C -0.390 176.436 176.870 -0.073 0.000 1.072 45 L CA -0.053 54.761 54.840 -0.044 0.000 0.862 45 L CB -0.301 41.743 42.059 -0.026 0.000 1.245 45 L HN 0.947 nan 8.230 nan 0.000 0.432 46 C N 0.240 119.480 119.300 -0.100 0.000 2.710 46 C HA 0.555 5.015 4.460 0.000 0.000 0.367 46 C C 1.792 176.731 174.990 -0.085 0.000 1.315 46 C CA -0.077 58.842 59.018 -0.166 0.000 1.764 46 C CB 1.152 28.703 27.740 -0.316 0.000 2.182 46 C HN 0.746 nan 8.230 nan 0.000 0.491 47 T N -1.325 113.163 114.554 -0.111 0.000 2.904 47 T HA -0.037 4.313 4.350 0.000 0.000 0.267 47 T C 0.913 175.653 174.700 0.068 0.000 1.059 47 T CA 1.874 63.964 62.100 -0.018 0.000 1.137 47 T CB -0.790 68.053 68.868 -0.041 0.000 0.879 47 T HN 0.835 nan 8.240 nan 0.000 0.467 48 H N 0.434 119.479 119.070 -0.041 0.000 2.899 48 H HA -0.117 4.439 4.556 0.000 0.000 0.282 48 H C 0.430 175.748 175.328 -0.017 0.000 1.198 48 H CA 1.316 57.347 56.048 -0.029 0.000 1.140 48 H CB -2.233 27.512 29.762 -0.029 0.000 1.317 48 H HN 0.601 nan 8.280 nan 0.000 0.375 49 T N -2.581 111.988 114.554 0.025 0.000 3.339 49 T HA 0.466 4.816 4.350 0.000 0.000 0.292 49 T C 1.106 175.803 174.700 -0.006 0.000 1.012 49 T CA 0.141 62.252 62.100 0.019 0.000 0.937 49 T CB 0.910 69.786 68.868 0.014 0.000 1.164 49 T HN 0.481 nan 8.240 nan 0.000 0.509 50 G N 1.325 110.111 108.800 -0.023 0.000 2.563 50 G HA2 0.401 4.361 3.960 0.000 0.000 0.283 50 G HA3 0.401 4.361 3.960 0.000 0.000 0.283 50 G C 1.175 176.072 174.900 -0.005 0.000 1.309 50 G CA 0.058 45.140 45.100 -0.029 0.000 1.022 50 G HN 0.315 nan 8.290 nan 0.000 0.501 51 T N -3.619 110.931 114.554 -0.005 0.000 2.962 51 T HA 0.213 4.563 4.350 0.000 0.000 0.270 51 T C 1.974 176.686 174.700 0.021 0.000 1.088 51 T CA 1.332 63.435 62.100 0.006 0.000 1.127 51 T CB -0.214 68.654 68.868 -0.000 0.000 0.883 51 T HN 2.147 nan 8.240 nan 0.000 0.493 52 G N 0.871 109.685 108.800 0.024 0.000 2.176 52 G HA2 -0.260 3.700 3.960 0.000 0.000 0.253 52 G HA3 -0.260 3.700 3.960 0.000 0.000 0.253 52 G C -0.025 174.905 174.900 0.051 0.000 0.979 52 G CA 0.172 45.305 45.100 0.055 0.000 0.641 52 G HN 0.700 nan 8.290 nan 0.000 0.530 53 Q N -0.379 119.425 119.800 0.008 0.000 2.492 53 Q HA 0.562 4.902 4.340 0.000 0.000 0.238 53 Q C 1.843 177.786 176.000 -0.095 0.000 1.045 53 Q CA 0.116 55.891 55.803 -0.047 0.000 0.934 53 Q CB 0.672 29.377 28.738 -0.054 0.000 1.276 53 Q HN 0.548 nan 8.270 nan 0.000 0.521 54 A N 2.066 124.705 122.820 -0.301 0.000 1.855 54 A HA -0.018 4.302 4.320 0.000 0.000 0.215 54 A C 0.810 178.252 177.584 -0.236 0.000 1.191 54 A CA 1.121 52.828 52.037 -0.548 0.000 0.613 54 A CB 0.110 18.188 19.000 -1.537 0.000 0.829 54 A HN 0.645 nan 8.150 nan 0.000 0.442 55 I N 0.602 121.051 120.570 -0.202 0.000 2.468 55 I HA 0.350 4.520 4.170 0.000 0.000 0.285 55 I C -0.463 175.639 176.117 -0.024 0.000 1.039 55 I CA -0.349 60.914 61.300 -0.062 0.000 1.074 55 I CB 2.276 40.224 38.000 -0.087 0.000 1.228 55 I HN 0.280 nan 8.210 nan 0.000 0.436 56 T N 1.231 115.816 114.554 0.051 0.000 2.887 56 T HA 0.366 4.716 4.350 0.000 0.000 0.292 56 T C 0.813 175.599 174.700 0.143 0.000 1.087 56 T CA -0.647 61.495 62.100 0.070 0.000 1.009 56 T CB 1.932 70.840 68.868 0.066 0.000 1.203 56 T HN 0.308 nan 8.240 nan 0.000 0.518 57 V N -1.579 118.407 119.914 0.120 0.000 3.306 57 V HA 0.285 4.405 4.120 0.000 0.000 0.264 57 V C 0.749 177.015 176.094 0.285 0.000 1.149 57 V CA 1.042 63.438 62.300 0.159 0.000 1.143 57 V CB -1.676 30.196 31.823 0.082 0.000 0.767 57 V HN 1.248 nan 8.190 nan 0.000 0.476 58 T N -3.708 110.967 114.554 0.203 0.000 2.883 58 T HA 0.613 4.963 4.350 0.000 0.000 0.301 58 T C -3.399 171.182 174.700 -0.198 0.000 1.158 58 T CA -2.119 59.949 62.100 -0.053 0.000 1.007 58 T CB 1.771 70.586 68.868 -0.089 0.000 1.186 58 T HN 0.025 nan 8.240 nan 0.000 0.499 59 P HA 0.258 nan 4.420 nan 0.000 0.264 59 P C -0.022 177.170 177.300 -0.180 0.000 1.193 59 P CA 0.146 63.032 63.100 -0.357 0.000 0.763 59 P CB 0.284 31.712 31.700 -0.454 0.000 0.810 60 E N 1.284 121.425 120.200 -0.097 0.000 2.968 60 E HA 0.207 4.557 4.350 0.000 0.000 0.202 60 E C 0.062 176.624 176.600 -0.064 0.000 0.979 60 E CA -0.401 55.958 56.400 -0.069 0.000 1.192 60 E CB 0.635 30.323 29.700 -0.021 0.000 1.059 60 E HN 0.402 nan 8.360 nan 0.000 0.470 61 A N 2.022 124.765 122.820 -0.129 0.000 2.498 61 A HA 0.249 4.569 4.320 0.000 0.000 0.239 61 A C 0.665 178.208 177.584 -0.068 0.000 1.068 61 A CA -0.203 51.767 52.037 -0.112 0.000 0.766 61 A CB 0.061 18.899 19.000 -0.270 0.000 1.003 61 A HN 0.267 nan 8.150 nan 0.000 0.497 62 N N 1.356 120.085 118.700 0.048 0.000 2.681 62 N HA 0.307 5.047 4.740 0.000 0.000 0.311 62 N C 0.641 176.263 175.510 0.186 0.000 1.303 62 N CA -0.716 52.387 53.050 0.088 0.000 0.926 62 N CB 0.028 38.560 38.487 0.075 0.000 1.136 62 N HN 0.366 nan 8.380 nan 0.000 0.592 63 M N -0.450 119.231 119.600 0.135 0.000 2.460 63 M HA -0.010 4.470 4.480 0.000 0.000 0.263 63 M C -0.241 176.100 176.300 0.068 0.000 1.071 63 M CA 1.087 56.444 55.300 0.096 0.000 1.096 63 M CB -0.933 31.691 32.600 0.041 0.000 1.408 63 M HN 0.516 nan 8.290 nan 0.000 0.463 64 D N 0.224 120.677 120.400 0.088 0.000 2.368 64 D HA 0.179 4.819 4.640 0.000 0.000 0.218 64 D C 0.270 176.614 176.300 0.074 0.000 1.112 64 D CA 0.218 54.258 54.000 0.068 0.000 0.834 64 D CB 0.599 41.444 40.800 0.075 0.000 0.953 64 D HN 0.412 nan 8.370 nan 0.000 0.505 65 Q N -0.241 119.631 119.800 0.120 0.000 2.605 65 Q HA 0.434 4.774 4.340 0.000 0.000 0.296 65 Q C -0.623 175.470 176.000 0.154 0.000 1.056 65 Q CA -0.905 54.961 55.803 0.105 0.000 0.778 65 Q CB 2.260 31.060 28.738 0.104 0.000 1.497 65 Q HN -0.185 nan 8.270 nan 0.000 0.443 66 E N 0.323 120.571 120.200 0.079 0.000 2.277 66 E HA 0.509 4.859 4.350 0.000 0.000 0.266 66 E C -1.261 175.265 176.600 -0.123 0.000 0.901 66 E CA -0.568 55.805 56.400 -0.045 0.000 0.782 66 E CB 2.319 31.895 29.700 -0.207 0.000 1.228 66 E HN 0.380 nan 8.360 nan 0.000 0.424 67 S N 1.600 117.141 115.700 -0.265 0.000 2.456 67 S HA 0.575 5.045 4.470 0.000 0.000 0.316 67 S C -0.780 173.687 174.600 -0.222 0.000 1.089 67 S CA -0.548 57.578 58.200 -0.123 0.000 1.101 67 S CB 0.128 63.252 63.200 -0.127 0.000 0.995 67 S HN 0.235 nan 8.310 nan 0.000 0.468 68 F N 1.016 121.036 119.950 0.117 0.000 2.507 68 F HA 0.593 5.120 4.527 0.000 0.000 0.327 68 F C 1.151 177.036 175.800 0.143 0.000 1.068 68 F CA -0.822 57.244 58.000 0.109 0.000 0.965 68 F CB 1.000 40.041 39.000 0.068 0.000 1.192 68 F HN 0.603 nan 8.300 nan 0.000 0.476 69 G N 0.611 109.587 108.800 0.294 0.000 2.365 69 G HA2 0.355 4.315 3.960 0.000 0.000 0.249 69 G HA3 0.355 4.315 3.960 0.000 0.000 0.249 69 G C 0.901 175.841 174.900 0.065 0.000 1.288 69 G CA -0.043 45.127 45.100 0.116 0.000 0.887 69 G HN 0.951 nan 8.290 nan 0.000 0.524 70 G N 2.307 111.073 108.800 -0.057 0.000 2.491 70 G HA2 -0.080 3.880 3.960 0.000 0.000 0.218 70 G HA3 -0.080 3.880 3.960 0.000 0.000 0.218 70 G C 2.042 176.936 174.900 -0.010 0.000 1.180 70 G CA 1.628 46.717 45.100 -0.018 0.000 0.774 70 G HN 0.992 nan 8.290 nan 0.000 0.562 71 A N 1.077 123.878 122.820 -0.032 0.000 1.978 71 A HA -0.055 4.265 4.320 0.000 0.000 0.220 71 A C 2.693 180.262 177.584 -0.025 0.000 1.170 71 A CA 2.650 54.676 52.037 -0.017 0.000 0.636 71 A CB -0.720 18.276 19.000 -0.008 0.000 0.810 71 A HN 0.882 nan 8.150 nan 0.000 0.448 72 S N -1.764 113.932 115.700 -0.006 0.000 2.515 72 S HA -0.100 4.370 4.470 0.000 0.000 0.231 72 S C 1.413 175.980 174.600 -0.055 0.000 0.987 72 S CA 1.136 59.328 58.200 -0.013 0.000 0.936 72 S CB -0.919 62.307 63.200 0.043 0.000 0.766 72 S HN 0.546 nan 8.310 nan 0.000 0.528 73 C N 0.731 120.000 119.300 -0.051 0.000 2.906 73 C HA 0.474 4.934 4.460 0.000 0.000 0.274 73 C C 1.205 176.132 174.990 -0.106 0.000 1.257 73 C CA -1.133 57.825 59.018 -0.099 0.000 1.695 73 C CB -1.572 26.131 27.740 -0.060 0.000 1.958 73 C HN 0.734 nan 8.230 nan 0.000 0.619 74 C N 1.693 120.934 119.300 -0.098 0.000 2.285 74 C HA 0.438 4.898 4.460 0.000 0.000 0.335 74 C C 1.730 176.561 174.990 -0.265 0.000 1.267 74 C CA -0.539 58.412 59.018 -0.112 0.000 1.762 74 C CB -1.012 26.728 27.740 0.000 0.000 2.365 74 C HN 0.636 nan 8.230 nan 0.000 0.527 75 L N 5.944 126.902 121.223 -0.442 0.000 2.042 75 L HA -0.046 4.294 4.340 0.000 0.000 0.210 75 L C 1.687 178.121 176.870 -0.726 0.000 1.076 75 L CA 2.246 56.687 54.840 -0.665 0.000 0.749 75 L CB -0.756 40.788 42.059 -0.858 0.000 0.893 75 L HN 0.888 nan 8.230 nan 0.000 0.432 76 Y N -2.236 117.832 120.300 -0.387 0.000 2.263 76 Y HA -0.184 4.366 4.550 0.000 0.000 0.292 76 Y C 2.708 178.337 175.900 -0.451 0.000 1.130 76 Y CA 1.197 58.961 58.100 -0.560 0.000 1.179 76 Y CB -1.254 36.550 38.460 -1.092 0.000 0.998 76 Y HN 0.213 nan 8.280 nan 0.000 0.532 77 C N 0.098 119.295 119.300 -0.172 0.000 2.429 77 C HA -0.134 4.326 4.460 0.000 0.000 0.277 77 C C 2.723 177.541 174.990 -0.286 0.000 1.262 77 C CA 0.819 59.799 59.018 -0.064 0.000 1.733 77 C CB -0.741 27.009 27.740 0.016 0.000 2.010 77 C HN 0.460 nan 8.230 nan 0.000 0.483 78 R N -0.142 120.158 120.500 -0.332 0.000 2.148 78 R HA -0.063 4.277 4.340 0.000 0.000 0.227 78 R C 1.711 177.695 176.300 -0.526 0.000 1.103 78 R CA 1.059 56.911 56.100 -0.413 0.000 0.983 78 R CB -0.855 29.252 30.300 -0.322 0.000 0.874 78 R HN 0.523 nan 8.270 nan 0.000 0.451 79 C N -0.277 118.754 119.300 -0.448 0.000 2.697 79 C HA 0.158 4.618 4.460 0.000 0.000 0.267 79 C C 0.285 175.138 174.990 -0.229 0.000 1.278 79 C CA -0.487 58.321 59.018 -0.350 0.000 1.708 79 C CB -1.184 26.351 27.740 -0.343 0.000 1.860 79 C HN 0.547 nan 8.230 nan 0.000 0.589 80 H N 0.447 119.464 119.070 -0.089 0.000 2.791 80 H HA -0.172 4.384 4.556 0.000 0.000 0.302 80 H C 0.091 175.413 175.328 -0.011 0.000 1.198 80 H CA 1.504 57.542 56.048 -0.017 0.000 1.145 80 H CB -2.033 27.718 29.762 -0.017 0.000 1.385 80 H HN 0.659 nan 8.280 nan 0.000 0.409 81 I N -3.099 117.486 120.570 0.025 0.000 3.067 81 I HA 0.518 4.688 4.170 0.000 0.000 0.312 81 I C 0.447 176.614 176.117 0.083 0.000 1.073 81 I CA -1.182 60.136 61.300 0.030 0.000 1.016 81 I CB 1.660 39.626 38.000 -0.057 0.000 1.227 81 I HN -0.315 nan 8.210 nan 0.000 0.456 82 D N 1.337 121.807 120.400 0.118 0.000 2.400 82 D HA 0.155 4.795 4.640 0.000 0.000 0.238 82 D C -0.433 175.849 176.300 -0.031 0.000 1.157 82 D CA 0.568 54.698 54.000 0.216 0.000 0.889 82 D CB 0.420 41.311 40.800 0.152 0.000 1.199 82 D HN 0.485 nan 8.370 nan 0.000 0.436 83 H N 0.556 119.537 119.070 -0.148 0.000 2.488 83 H HA 0.302 4.858 4.556 0.000 0.000 0.347 83 H C -1.301 173.762 175.328 -0.441 0.000 1.174 83 H CA -1.305 54.431 56.048 -0.520 0.000 1.307 83 H CB 0.802 30.184 29.762 -0.633 0.000 1.517 83 H HN 0.218 nan 8.280 nan 0.000 0.554 84 P HA 0.138 nan 4.420 nan 0.000 0.302 84 P C -0.679 176.501 177.300 -0.200 0.000 1.455 84 P CA -0.225 62.689 63.100 -0.310 0.000 1.200 84 P CB 0.783 32.267 31.700 -0.360 0.000 1.586 90 C N 2.958 121.956 119.300 -0.503 0.000 2.396 90 C HA 0.457 4.917 4.460 0.000 0.000 0.321 90 C C 0.097 174.981 174.990 -0.178 0.000 1.233 90 C CA -0.090 58.615 59.018 -0.522 0.000 1.440 90 C CB 0.626 27.845 27.740 -0.868 0.000 2.110 90 C HN 0.604 nan 8.230 nan 0.000 0.473 91 D N 4.094 124.441 120.400 -0.090 0.000 2.328 91 D HA -0.011 4.629 4.640 0.000 0.000 0.226 91 D C 1.141 177.423 176.300 -0.030 0.000 1.066 91 D CA 0.324 54.297 54.000 -0.045 0.000 0.861 91 D CB 0.068 40.853 40.800 -0.025 0.000 0.912 91 D HN 0.680 nan 8.370 nan 0.000 0.521 92 L N -0.831 120.373 121.223 -0.031 0.000 2.547 92 L HA 0.163 4.503 4.340 0.000 0.000 0.218 92 L C 1.243 178.077 176.870 -0.059 0.000 1.048 92 L CA -0.423 54.406 54.840 -0.017 0.000 0.859 92 L CB -0.029 42.045 42.059 0.026 0.000 1.128 92 L HN -0.172 nan 8.230 nan 0.000 0.483 93 K N 1.150 121.511 120.400 -0.065 0.000 2.491 93 K HA 0.082 4.402 4.320 0.000 0.000 0.279 93 K C 1.066 177.615 176.600 -0.086 0.000 1.026 93 K CA 1.088 57.336 56.287 -0.065 0.000 1.070 93 K CB 0.228 32.700 32.500 -0.046 0.000 0.887 93 K HN 0.319 nan 8.250 nan 0.000 0.481 94 G N 3.005 111.728 108.800 -0.129 0.000 2.205 94 G HA2 -0.288 3.672 3.960 0.000 0.000 0.261 94 G HA3 -0.288 3.672 3.960 0.000 0.000 0.261 94 G C -0.022 174.711 174.900 -0.279 0.000 0.980 94 G CA 0.606 45.611 45.100 -0.158 0.000 0.632 94 G HN 0.593 nan 8.290 nan 0.000 0.533 95 K N -1.122 119.098 120.400 -0.301 0.000 2.393 95 K HA 0.706 5.026 4.320 0.000 0.000 0.241 95 K C -0.909 175.336 176.600 -0.592 0.000 1.055 95 K CA -0.875 55.212 56.287 -0.333 0.000 0.951 95 K CB 1.046 33.483 32.500 -0.104 0.000 1.285 95 K HN 0.103 nan 8.250 nan 0.000 0.500 96 Y N -0.180 120.144 120.300 0.040 0.000 2.409 96 Y HA 0.335 4.885 4.550 0.000 0.000 0.343 96 Y C -0.475 175.478 175.900 0.090 0.000 0.973 96 Y CA -1.061 57.076 58.100 0.061 0.000 1.064 96 Y CB 1.820 40.297 38.460 0.027 0.000 1.207 96 Y HN 0.037 nan 8.280 nan 0.000 0.452 97 V N 3.343 123.418 119.914 0.269 0.000 2.370 97 V HA 0.351 4.471 4.120 0.000 0.000 0.283 97 V C -0.661 175.653 176.094 0.367 0.000 1.023 97 V CA -0.985 61.499 62.300 0.306 0.000 0.857 97 V CB 1.309 33.329 31.823 0.328 0.000 0.985 97 V HN 0.628 nan 8.190 nan 0.000 0.443 98 Q N 4.293 124.304 119.800 0.351 0.000 2.322 98 Q HA 0.612 4.952 4.340 0.000 0.000 0.256 98 Q C -0.754 175.502 176.000 0.426 0.000 0.960 98 Q CA 0.266 56.260 55.803 0.318 0.000 0.934 98 Q CB 1.407 30.275 28.738 0.216 0.000 1.200 98 Q HN 0.663 nan 8.270 nan 0.000 0.435 99 I N 4.627 125.324 120.570 0.211 0.000 2.433 99 I HA 0.390 4.560 4.170 0.000 0.000 0.292 99 I C -2.228 173.735 176.117 -0.257 0.000 1.001 99 I CA -2.723 58.451 61.300 -0.209 0.000 1.119 99 I CB 2.190 40.026 38.000 -0.274 0.000 1.289 99 I HN 0.348 nan 8.210 nan 0.000 0.438 100 P HA -0.011 nan 4.420 nan 0.000 0.263 100 P C 0.623 177.802 177.300 -0.202 0.000 1.175 100 P CA 0.329 63.264 63.100 -0.274 0.000 0.761 100 P CB 0.501 31.969 31.700 -0.387 0.000 0.794 101 T N 0.541 115.055 114.554 -0.067 0.000 2.759 101 T HA -0.159 4.191 4.350 0.000 0.000 0.269 101 T C 1.618 176.291 174.700 -0.046 0.000 1.042 101 T CA 2.181 64.263 62.100 -0.031 0.000 1.140 101 T CB -0.970 67.894 68.868 -0.008 0.000 0.864 101 T HN 0.592 nan 8.240 nan 0.000 0.455 102 T N -1.151 113.373 114.554 -0.049 0.000 3.098 102 T HA -0.043 4.307 4.350 0.000 0.000 0.266 102 T C 1.713 176.377 174.700 -0.061 0.000 1.145 102 T CA 0.627 62.709 62.100 -0.029 0.000 1.092 102 T CB -0.776 68.100 68.868 0.013 0.000 0.908 102 T HN 0.453 nan 8.240 nan 0.000 0.526 103 C N 0.738 119.942 119.300 -0.160 0.000 3.336 103 C HA 0.720 5.180 4.460 0.000 0.000 0.291 103 C C 2.669 177.534 174.990 -0.208 0.000 1.363 103 C CA -0.559 58.336 59.018 -0.205 0.000 1.737 103 C CB -0.820 26.664 27.740 -0.426 0.000 2.274 103 C HN 0.685 nan 8.230 nan 0.000 0.663 104 A N 2.261 125.004 122.820 -0.128 0.000 2.248 104 A HA -0.148 4.172 4.320 0.000 0.000 0.210 104 A C 1.673 179.251 177.584 -0.009 0.000 1.174 104 A CA 1.529 53.553 52.037 -0.021 0.000 0.750 104 A CB -0.849 18.270 19.000 0.199 0.000 0.780 104 A HN 0.880 nan 8.150 nan 0.000 0.478 105 N N -1.286 117.400 118.700 -0.023 0.000 2.457 105 N HA -0.043 4.697 4.740 0.000 0.000 0.180 105 N C 0.148 175.645 175.510 -0.021 0.000 1.050 105 N CA 0.998 54.047 53.050 -0.003 0.000 0.906 105 N CB 0.051 38.539 38.487 0.002 0.000 0.968 105 N HN 0.202 nan 8.380 nan 0.000 0.445 106 D N -0.753 119.613 120.400 -0.056 0.000 2.621 106 D HA 0.264 4.904 4.640 0.000 0.000 0.274 106 D C -2.150 174.095 176.300 -0.090 0.000 1.215 106 D CA -2.298 51.687 54.000 -0.025 0.000 0.810 106 D CB 1.076 41.898 40.800 0.037 0.000 1.248 106 D HN -0.092 nan 8.370 nan 0.000 0.517 107 P HA -0.125 nan 4.420 nan 0.000 0.216 107 P C 1.659 178.852 177.300 -0.178 0.000 1.153 107 P CA 0.447 63.299 63.100 -0.414 0.000 0.848 107 P CB 0.477 31.605 31.700 -0.954 0.000 0.787 108 V N 0.308 120.134 119.914 -0.146 0.000 2.255 108 V HA -0.207 3.913 4.120 0.000 0.000 0.247 108 V C 2.625 178.725 176.094 0.010 0.000 1.051 108 V CA 2.643 64.867 62.300 -0.127 0.000 1.018 108 V CB -1.919 29.749 31.823 -0.259 0.000 0.641 108 V HN 0.186 nan 8.190 nan 0.000 0.445 109 G N -1.569 107.358 108.800 0.211 0.000 2.443 109 G HA2 -0.277 3.683 3.960 0.000 0.000 0.219 109 G HA3 -0.277 3.683 3.960 0.000 0.000 0.219 109 G C 1.541 176.480 174.900 0.064 0.000 1.131 109 G CA 0.721 45.982 45.100 0.269 0.000 0.775 109 G HN 0.479 nan 8.290 nan 0.000 0.547 110 F N 2.554 122.420 119.950 -0.139 0.000 2.186 110 F HA -0.110 4.417 4.527 0.000 0.000 0.299 110 F C 3.003 178.591 175.800 -0.354 0.000 1.090 110 F CA 2.191 60.017 58.000 -0.291 0.000 1.307 110 F CB -0.278 38.472 39.000 -0.418 0.000 1.019 110 F HN 0.206 nan 8.300 nan 0.000 0.489 111 T N -1.469 113.024 114.554 -0.101 0.000 2.951 111 T HA -0.111 4.239 4.350 0.000 0.000 0.268 111 T C 2.075 176.762 174.700 -0.022 0.000 1.073 111 T CA 1.343 63.430 62.100 -0.022 0.000 1.134 111 T CB -0.812 68.205 68.868 0.249 0.000 0.884 111 T HN 0.366 nan 8.240 nan 0.000 0.479 112 L N 0.114 121.316 121.223 -0.036 0.000 2.056 112 L HA 0.102 4.442 4.340 0.000 0.000 0.207 112 L C 3.186 180.025 176.870 -0.052 0.000 1.078 112 L CA 1.254 56.094 54.840 -0.000 0.000 0.749 112 L CB -0.355 41.723 42.059 0.032 0.000 0.901 112 L HN 0.171 nan 8.230 nan 0.000 0.433 113 R N -0.641 119.765 120.500 -0.156 0.000 2.240 113 R HA 0.066 4.406 4.340 0.000 0.000 0.203 113 R C 0.298 176.457 176.300 -0.236 0.000 1.011 113 R CA 0.207 56.200 56.100 -0.179 0.000 1.007 113 R CB -0.006 30.177 30.300 -0.194 0.000 0.911 113 R HN 0.409 nan 8.270 nan 0.000 0.468 114 N N 0.029 118.504 118.700 -0.376 0.000 2.471 114 N HA 0.275 5.015 4.740 0.000 0.000 0.288 114 N C -0.847 174.740 175.510 0.129 0.000 1.220 114 N CA -0.215 52.672 53.050 -0.273 0.000 0.893 114 N CB 2.172 40.136 38.487 -0.871 0.000 1.256 114 N HN -0.223 nan 8.380 nan 0.000 0.534 115 T N 0.289 115.013 114.554 0.283 0.000 2.841 115 T HA 0.332 4.682 4.350 0.000 0.000 0.283 115 T C -0.050 174.852 174.700 0.336 0.000 1.000 115 T CA -0.524 61.752 62.100 0.293 0.000 0.977 115 T CB 1.740 70.695 68.868 0.145 0.000 0.979 115 T HN 0.073 nan 8.240 nan 0.000 0.446 116 V N 2.238 122.224 119.914 0.120 0.000 2.530 116 V HA 0.182 4.302 4.120 0.000 0.000 0.282 116 V C 0.970 177.053 176.094 -0.018 0.000 1.048 116 V CA -0.913 61.328 62.300 -0.098 0.000 0.997 116 V CB 0.984 32.632 31.823 -0.292 0.000 0.987 116 V HN 1.129 nan 8.190 nan 0.000 0.477 117 C N 5.692 124.989 119.300 -0.006 0.000 2.648 117 C HA 0.174 4.634 4.460 0.000 0.000 0.415 117 C C 2.210 177.189 174.990 -0.017 0.000 1.366 117 C CA 0.378 59.402 59.018 0.010 0.000 1.756 117 C CB -0.151 27.604 27.740 0.025 0.000 2.549 117 C HN 1.128 nan 8.230 nan 0.000 0.597 118 T N 2.921 117.471 114.554 -0.008 0.000 2.915 118 T HA -0.110 4.240 4.350 0.000 0.000 0.269 118 T C 1.436 176.128 174.700 -0.012 0.000 1.071 118 T CA 1.807 63.898 62.100 -0.014 0.000 1.132 118 T CB -0.246 68.619 68.868 -0.006 0.000 0.878 118 T HN 0.599 nan 8.240 nan 0.000 0.479 119 V N 1.619 121.530 119.914 -0.005 0.000 2.300 119 V HA -0.050 4.070 4.120 0.000 0.000 0.241 119 V C 3.163 179.254 176.094 -0.006 0.000 1.034 119 V CA 1.418 63.716 62.300 -0.003 0.000 1.021 119 V CB -0.561 31.264 31.823 0.004 0.000 0.662 119 V HN 0.878 nan 8.190 nan 0.000 0.458 120 C N -0.086 119.212 119.300 -0.003 0.000 2.696 120 C HA 0.595 5.055 4.460 0.000 0.000 0.264 120 C C 2.028 177.006 174.990 -0.019 0.000 1.288 120 C CA -0.100 58.916 59.018 -0.003 0.000 1.717 120 C CB -0.405 27.342 27.740 0.012 0.000 1.893 120 C HN 0.947 nan 8.230 nan 0.000 0.577 121 G N 0.948 109.724 108.800 -0.040 0.000 2.179 121 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 121 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 121 G C -0.057 174.766 174.900 -0.128 0.000 0.977 121 G CA 0.733 45.783 45.100 -0.084 0.000 0.641 121 G HN 0.620 nan 8.290 nan 0.000 0.533 122 M N -0.831 118.730 119.600 -0.065 0.000 2.528 122 M HA 0.510 4.990 4.480 0.000 0.000 0.318 122 M C 0.138 176.459 176.300 0.034 0.000 1.195 122 M CA -0.884 54.394 55.300 -0.038 0.000 1.000 122 M CB 0.958 33.601 32.600 0.071 0.000 1.615 122 M HN 0.156 nan 8.290 nan 0.000 0.469 123 W N 1.705 123.114 121.300 0.181 0.000 2.347 123 W HA 0.079 4.739 4.660 0.000 0.000 0.333 123 W C 0.333 176.982 176.519 0.218 0.000 1.383 123 W CA -0.163 57.323 57.345 0.235 0.000 1.283 123 W CB -0.026 29.674 29.460 0.399 0.000 1.253 123 W HN 0.387 nan 8.180 nan 0.000 0.563 124 K N 2.175 122.823 120.400 0.413 0.000 2.447 124 K HA 0.265 4.585 4.320 0.000 0.000 0.281 124 K C 0.967 177.684 176.600 0.196 0.000 1.031 124 K CA 1.416 57.841 56.287 0.231 0.000 1.019 124 K CB 0.311 32.906 32.500 0.159 0.000 0.918 124 K HN 0.664 nan 8.250 nan 0.000 0.476 125 G N 2.968 111.806 108.800 0.063 0.000 2.199 125 G HA2 -0.282 3.678 3.960 0.000 0.000 0.254 125 G HA3 -0.282 3.678 3.960 0.000 0.000 0.254 125 G C -0.278 174.403 174.900 -0.365 0.000 0.982 125 G CA 0.260 45.252 45.100 -0.179 0.000 0.632 125 G HN 0.562 nan 8.290 nan 0.000 0.529 126 Y N -0.619 119.807 120.300 0.211 0.000 2.569 126 Y HA 0.499 5.049 4.550 0.000 0.000 0.310 126 Y C 1.227 177.273 175.900 0.243 0.000 1.021 126 Y CA -0.108 58.128 58.100 0.226 0.000 1.152 126 Y CB 1.060 39.697 38.460 0.293 0.000 1.140 126 Y HN 0.922 nan 8.280 nan 0.000 0.621 127 G N -0.826 108.136 108.800 0.269 0.000 2.905 127 G HA2 -0.256 3.704 3.960 0.000 0.000 0.196 127 G HA3 -0.256 3.704 3.960 0.000 0.000 0.196 127 G C 0.055 175.042 174.900 0.145 0.000 1.044 127 G CA -0.372 44.853 45.100 0.208 0.000 0.778 127 G HN 0.480 nan 8.290 nan 0.000 0.474 128 C N 2.815 122.207 119.300 0.154 0.000 2.634 128 C HA 0.566 5.026 4.460 0.000 0.000 0.418 128 C C 1.620 176.649 174.990 0.066 0.000 1.373 128 C CA 1.183 60.261 59.018 0.100 0.000 1.756 128 C CB -1.340 26.462 27.740 0.105 0.000 2.589 128 C HN 1.730 nan 8.230 nan 0.000 0.602 129 S N 0.000 115.730 115.700 0.050 0.000 2.498 129 S HA 0.000 4.470 4.470 0.000 0.000 0.327 129 S CA 0.000 58.221 58.200 0.035 0.000 1.107 129 S CB 0.000 63.217 63.200 0.028 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517