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_X 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 0.000 177.610 177.584 0.043 0.000 1.274 9 A CA 0.000 52.072 52.037 0.059 0.000 0.836 9 A CB 0.000 19.046 19.000 0.077 0.000 0.831 10 N N 1.472 120.190 118.700 0.030 0.000 2.058 10 N HA -0.104 4.636 4.740 -0.000 0.000 0.191 10 N C 1.738 177.242 175.510 -0.010 0.000 1.037 10 N CA 1.942 54.993 53.050 0.002 0.000 0.848 10 N CB -0.421 38.065 38.487 -0.002 0.000 1.021 10 N HN 0.448 nan 8.380 nan 0.000 0.422 11 S N 0.202 115.910 115.700 0.013 0.000 2.419 11 S HA -0.087 4.383 4.470 -0.000 0.000 0.235 11 S C 1.928 176.551 174.600 0.038 0.000 1.019 11 S CA 1.379 59.595 58.200 0.027 0.000 0.982 11 S CB -0.341 62.883 63.200 0.040 0.000 0.789 11 S HN 0.482 nan 8.310 nan 0.000 0.490 12 T N 1.818 116.392 114.554 0.033 0.000 2.732 12 T HA -0.030 4.319 4.350 -0.000 0.000 0.261 12 T C 2.008 176.731 174.700 0.038 0.000 1.040 12 T CA 1.309 63.437 62.100 0.046 0.000 1.145 12 T CB -0.540 68.355 68.868 0.045 0.000 0.866 12 T HN 0.245 nan 8.240 nan 0.000 0.427 13 V N 2.103 121.987 119.914 -0.051 0.000 2.237 13 V HA -0.133 3.987 4.120 -0.000 0.000 0.245 13 V C 2.597 178.647 176.094 -0.074 0.000 1.046 13 V CA 1.518 63.719 62.300 -0.166 0.000 1.007 13 V CB -1.122 30.463 31.823 -0.398 0.000 0.638 13 V HN 0.374 nan 8.190 nan 0.000 0.445 14 L N 0.518 121.676 121.223 -0.109 0.000 2.010 14 L HA -0.298 4.042 4.340 -0.000 0.000 0.219 14 L C 2.799 179.615 176.870 -0.089 0.000 1.077 14 L CA 2.205 56.959 54.840 -0.143 0.000 0.773 14 L CB -0.944 41.042 42.059 -0.121 0.000 0.892 14 L HN 0.458 nan 8.230 nan 0.000 0.436 15 S N -0.332 115.386 115.700 0.031 0.000 2.359 15 S HA -0.267 4.203 4.470 -0.000 0.000 0.223 15 S C 1.985 176.734 174.600 0.250 0.000 1.039 15 S CA 1.760 60.060 58.200 0.167 0.000 1.042 15 S CB -0.458 62.876 63.200 0.223 0.000 0.915 15 S HN 0.424 nan 8.310 nan 0.000 0.439 16 F N 1.981 121.964 119.950 0.055 0.000 2.095 16 F HA -0.105 4.422 4.527 -0.000 0.000 0.298 16 F C 2.412 178.231 175.800 0.033 0.000 1.104 16 F CA 1.426 59.464 58.000 0.062 0.000 1.232 16 F CB -1.210 37.791 39.000 0.002 0.000 0.987 16 F HN 0.355 nan 8.300 nan 0.000 0.475 17 C N 0.788 119.823 119.300 -0.441 0.000 2.457 17 C HA 0.058 4.518 4.460 -0.000 0.000 0.278 17 C C 3.190 177.946 174.990 -0.391 0.000 1.309 17 C CA 0.945 59.629 59.018 -0.557 0.000 1.735 17 C CB -1.842 25.660 27.740 -0.397 0.000 1.992 17 C HN 0.645 nan 8.230 nan 0.000 0.493 18 A N 0.001 122.600 122.820 -0.368 0.000 1.978 18 A HA -0.113 4.207 4.320 -0.000 0.000 0.220 18 A C 1.568 178.814 177.584 -0.564 0.000 1.170 18 A CA 1.499 53.239 52.037 -0.495 0.000 0.636 18 A CB -0.701 17.904 19.000 -0.657 0.000 0.810 18 A HN 0.630 nan 8.150 nan 0.000 0.448 19 F N -0.346 119.556 119.950 -0.080 0.000 2.693 19 F HA 0.466 4.992 4.527 -0.000 0.000 0.303 19 F C 1.291 177.055 175.800 -0.061 0.000 1.097 19 F CA -0.056 57.919 58.000 -0.041 0.000 1.330 19 F CB 0.039 39.038 39.000 -0.000 0.000 1.067 19 F HN 0.193 nan 8.300 nan 0.000 0.565 20 A N 0.446 123.237 122.820 -0.048 0.000 2.322 20 A HA 0.396 4.716 4.320 -0.000 0.000 0.269 20 A C 1.489 179.050 177.584 -0.039 0.000 1.094 20 A CA -0.049 51.937 52.037 -0.085 0.000 0.807 20 A CB 0.528 19.357 19.000 -0.286 0.000 1.047 20 A HN 0.242 nan 8.150 nan 0.000 0.487 21 V N -1.404 118.506 119.914 -0.007 0.000 2.759 21 V HA 0.029 4.149 4.120 -0.000 0.000 0.256 21 V C 0.463 176.555 176.094 -0.003 0.000 1.080 21 V CA 2.035 64.338 62.300 0.006 0.000 1.101 21 V CB -0.450 31.385 31.823 0.019 0.000 0.698 21 V HN 0.764 nan 8.190 nan 0.000 0.477 22 D N -0.137 120.251 120.400 -0.021 0.000 2.363 22 D HA 0.339 4.979 4.640 -0.000 0.000 0.258 22 D C -2.112 174.157 176.300 -0.051 0.000 1.259 22 D CA -1.800 52.195 54.000 -0.008 0.000 0.921 22 D CB 1.941 42.744 40.800 0.006 0.000 1.201 22 D HN 0.064 nan 8.370 nan 0.000 0.524 23 P HA -0.185 nan 4.420 nan 0.000 0.215 23 P C 1.266 178.475 177.300 -0.152 0.000 1.163 23 P CA 2.006 65.005 63.100 -0.169 0.000 0.894 23 P CB 0.331 31.921 31.700 -0.183 0.000 0.791 24 A N -0.253 122.521 122.820 -0.077 0.000 1.873 24 A HA -0.304 4.016 4.320 -0.000 0.000 0.218 24 A C 2.298 179.897 177.584 0.026 0.000 1.193 24 A CA 2.448 54.467 52.037 -0.029 0.000 0.629 24 A CB -1.416 17.610 19.000 0.045 0.000 0.826 24 A HN 0.137 nan 8.150 nan 0.000 0.447 25 K N -0.511 119.900 120.400 0.018 0.000 2.020 25 K HA -0.159 4.161 4.320 -0.000 0.000 0.212 25 K C 2.213 178.840 176.600 0.045 0.000 1.050 25 K CA 1.504 57.810 56.287 0.032 0.000 0.929 25 K CB -0.443 32.072 32.500 0.026 0.000 0.714 25 K HN 0.380 nan 8.250 nan 0.000 0.443 26 A N 0.648 123.455 122.820 -0.022 0.000 1.881 26 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 26 A C 2.144 179.816 177.584 0.147 0.000 1.215 26 A CA 2.019 54.016 52.037 -0.068 0.000 0.648 26 A CB -1.308 17.370 19.000 -0.536 0.000 0.832 26 A HN 0.628 nan 8.150 nan 0.000 0.455 27 Y N 0.617 120.885 120.300 -0.053 0.000 2.207 27 Y HA -0.213 4.337 4.550 -0.000 0.000 0.287 27 Y C 2.380 178.371 175.900 0.152 0.000 1.156 27 Y CA 2.172 60.303 58.100 0.052 0.000 1.182 27 Y CB -0.320 38.100 38.460 -0.066 0.000 0.979 27 Y HN 0.402 nan 8.280 nan 0.000 0.521 28 K N -0.064 120.401 120.400 0.108 0.000 2.002 28 K HA -0.186 4.133 4.320 -0.000 0.000 0.209 28 K C 1.812 178.423 176.600 0.018 0.000 1.048 28 K CA 1.879 58.171 56.287 0.009 0.000 0.930 28 K CB -0.281 32.238 32.500 0.032 0.000 0.714 28 K HN 0.318 nan 8.250 nan 0.000 0.438 29 D N -0.350 120.107 120.400 0.095 0.000 2.117 29 D HA -0.202 4.437 4.640 -0.000 0.000 0.197 29 D C 1.811 178.181 176.300 0.117 0.000 0.987 29 D CA 1.121 55.184 54.000 0.105 0.000 0.829 29 D CB -0.264 40.635 40.800 0.164 0.000 0.961 29 D HN 0.280 nan 8.370 nan 0.000 0.460 30 Y N 2.024 122.376 120.300 0.086 0.000 2.070 30 Y HA -0.231 4.319 4.550 -0.000 0.000 0.280 30 Y C 2.340 178.191 175.900 -0.082 0.000 1.148 30 Y CA 1.450 59.584 58.100 0.056 0.000 1.125 30 Y CB -0.646 37.917 38.460 0.171 0.000 0.975 30 Y HN -0.118 nan 8.280 nan 0.000 0.492 31 L N 0.040 121.121 121.223 -0.237 0.000 2.012 31 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 31 L C 2.789 179.504 176.870 -0.258 0.000 1.073 31 L CA 1.324 55.945 54.840 -0.365 0.000 0.748 31 L CB -1.196 40.653 42.059 -0.350 0.000 0.891 31 L HN 0.393 nan 8.230 nan 0.000 0.431 32 A N -0.893 121.833 122.820 -0.157 0.000 2.139 32 A HA -0.174 4.146 4.320 -0.000 0.000 0.221 32 A C 2.160 179.673 177.584 -0.120 0.000 1.159 32 A CA 1.962 53.935 52.037 -0.107 0.000 0.662 32 A CB -0.417 18.550 19.000 -0.055 0.000 0.796 32 A HN 0.432 nan 8.150 nan 0.000 0.463 33 S N -1.538 114.060 115.700 -0.170 0.000 2.582 33 S HA 0.408 4.878 4.470 -0.000 0.000 0.234 33 S C 1.172 175.640 174.600 -0.220 0.000 0.961 33 S CA 0.491 58.591 58.200 -0.166 0.000 0.953 33 S CB 0.119 63.229 63.200 -0.149 0.000 0.800 33 S HN 1.606 nan 8.310 nan 0.000 0.471 34 G N 1.538 110.188 108.800 -0.250 0.000 2.147 34 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.244 34 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.244 34 G C 0.302 175.005 174.900 -0.330 0.000 1.005 34 G CA -0.254 44.705 45.100 -0.235 0.000 0.713 34 G HN 0.790 nan 8.290 nan 0.000 0.515 35 G N -0.927 107.489 108.800 -0.639 0.000 2.503 35 G HA2 0.507 4.467 3.960 -0.000 0.000 0.257 35 G HA3 0.507 4.467 3.960 -0.000 0.000 0.257 35 G C 0.168 174.832 174.900 -0.393 0.000 1.214 35 G CA 0.311 44.877 45.100 -0.889 0.000 0.839 35 G HN 0.656 nan 8.290 nan 0.000 0.559 36 Q N 1.520 121.307 119.800 -0.021 0.000 2.304 36 Q HA 0.220 4.560 4.340 -0.000 0.000 0.260 36 Q C -2.068 174.093 176.000 0.269 0.000 0.965 36 Q CA -1.292 54.571 55.803 0.099 0.000 0.898 36 Q CB 0.760 29.561 28.738 0.104 0.000 1.196 36 Q HN 0.218 nan 8.270 nan 0.000 0.402 37 P HA -0.047 nan 4.420 nan 0.000 0.269 37 P C -0.615 176.835 177.300 0.250 0.000 1.217 37 P CA 0.201 63.467 63.100 0.277 0.000 0.783 37 P CB 0.455 32.252 31.700 0.162 0.000 0.898 38 I N 0.579 121.306 120.570 0.262 0.000 2.692 38 I HA 0.088 4.258 4.170 -0.000 0.000 0.284 38 I C 1.326 177.463 176.117 0.033 0.000 1.159 38 I CA 0.513 61.857 61.300 0.073 0.000 1.423 38 I CB 0.306 38.251 38.000 -0.092 0.000 1.380 38 I HN 0.444 nan 8.210 nan 0.000 0.580 39 T N 1.203 115.769 114.554 0.019 0.000 2.841 39 T HA 0.414 4.763 4.350 -0.000 0.000 0.276 39 T C 0.177 174.881 174.700 0.008 0.000 1.003 39 T CA -0.721 61.391 62.100 0.019 0.000 0.995 39 T CB 1.641 70.532 68.868 0.039 0.000 1.260 39 T HN 0.655 nan 8.240 nan 0.000 0.581 40 N N -1.049 117.670 118.700 0.031 0.000 2.920 40 N HA -0.124 4.615 4.740 -0.000 0.000 0.247 40 N C -0.874 174.664 175.510 0.046 0.000 1.123 40 N CA 0.322 53.394 53.050 0.038 0.000 0.711 40 N CB -2.182 36.317 38.487 0.020 0.000 1.065 40 N HN 0.766 nan 8.380 nan 0.000 0.554 41 C N 1.502 120.849 119.300 0.079 0.000 2.281 41 C HA 0.400 4.860 4.460 -0.000 0.000 0.336 41 C C 1.602 176.762 174.990 0.282 0.000 1.217 41 C CA -1.228 57.865 59.018 0.124 0.000 1.730 41 C CB -0.415 27.320 27.740 -0.007 0.000 2.338 41 C HN 0.263 nan 8.230 nan 0.000 0.521 42 V N 2.687 122.717 119.914 0.192 0.000 2.506 42 V HA 0.090 4.209 4.120 -0.000 0.000 0.296 42 V C 0.300 176.495 176.094 0.169 0.000 1.004 42 V CA 0.341 62.735 62.300 0.157 0.000 1.150 42 V CB -0.471 31.415 31.823 0.104 0.000 0.911 42 V HN 0.795 nan 8.190 nan 0.000 0.476 43 K N 5.527 125.950 120.400 0.038 0.000 2.174 43 K HA 0.559 4.879 4.320 -0.000 0.000 0.275 43 K C -0.160 176.359 176.600 -0.135 0.000 1.015 43 K CA -0.749 55.411 56.287 -0.212 0.000 0.933 43 K CB 1.098 33.450 32.500 -0.246 0.000 1.025 43 K HN 0.683 nan 8.250 nan 0.000 0.463 44 M N 2.568 122.053 119.600 -0.192 0.000 2.528 44 M HA 0.315 4.795 4.480 -0.000 0.000 0.318 44 M C -0.452 175.754 176.300 -0.156 0.000 1.195 44 M CA -1.208 54.016 55.300 -0.126 0.000 1.000 44 M CB 0.503 33.031 32.600 -0.120 0.000 1.615 44 M HN 0.346 nan 8.290 nan 0.000 0.469 45 L N 3.144 124.292 121.223 -0.125 0.000 2.257 45 L HA 0.507 4.847 4.340 -0.000 0.000 0.290 45 L C -0.811 175.962 176.870 -0.161 0.000 1.044 45 L CA -0.018 54.754 54.840 -0.115 0.000 0.810 45 L CB 0.299 42.315 42.059 -0.072 0.000 1.193 45 L HN 0.943 nan 8.230 nan 0.000 0.425 46 C N 0.605 119.768 119.300 -0.228 0.000 2.802 46 C HA 0.597 5.057 4.460 -0.000 0.000 0.307 46 C C 1.681 176.515 174.990 -0.260 0.000 1.222 46 C CA -0.031 58.813 59.018 -0.291 0.000 1.580 46 C CB 1.057 28.546 27.740 -0.418 0.000 2.119 46 C HN 0.874 nan 8.230 nan 0.000 0.479 47 T N -2.257 112.199 114.554 -0.162 0.000 3.007 47 T HA -0.085 4.265 4.350 -0.000 0.000 0.270 47 T C 0.838 175.553 174.700 0.025 0.000 1.107 47 T CA 1.649 63.718 62.100 -0.052 0.000 1.118 47 T CB -0.666 68.177 68.868 -0.040 0.000 0.889 47 T HN 0.995 nan 8.240 nan 0.000 0.506 48 H N 1.152 120.200 119.070 -0.036 0.000 2.862 48 H HA -0.125 4.431 4.556 -0.000 0.000 0.290 48 H C 0.298 175.618 175.328 -0.014 0.000 1.211 48 H CA 1.341 57.374 56.048 -0.025 0.000 1.140 48 H CB -2.248 27.500 29.762 -0.023 0.000 1.341 48 H HN 0.770 nan 8.280 nan 0.000 0.392 49 T N -2.245 112.332 114.554 0.038 0.000 3.448 49 T HA 0.525 4.875 4.350 -0.000 0.000 0.271 49 T C 0.978 175.681 174.700 0.005 0.000 1.002 49 T CA 0.062 62.178 62.100 0.028 0.000 0.995 49 T CB 0.827 69.703 68.868 0.014 0.000 1.153 49 T HN 0.500 nan 8.240 nan 0.000 0.510 50 G N 0.858 109.660 108.800 0.004 0.000 2.511 50 G HA2 0.450 4.410 3.960 -0.000 0.000 0.316 50 G HA3 0.450 4.410 3.960 -0.000 0.000 0.316 50 G C 1.121 176.030 174.900 0.015 0.000 1.210 50 G CA -0.098 44.999 45.100 -0.005 0.000 0.969 50 G HN 0.297 nan 8.290 nan 0.000 0.492 51 T N -3.075 111.485 114.554 0.011 0.000 2.759 51 T HA 0.134 4.484 4.350 -0.000 0.000 0.269 51 T C 1.951 176.671 174.700 0.033 0.000 1.042 51 T CA 1.695 63.806 62.100 0.018 0.000 1.140 51 T CB -0.394 68.480 68.868 0.010 0.000 0.864 51 T HN 2.210 nan 8.240 nan 0.000 0.455 52 G N 0.593 109.418 108.800 0.042 0.000 2.179 52 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.220 52 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.220 52 G C -0.089 174.852 174.900 0.067 0.000 0.990 52 G CA 0.006 45.148 45.100 0.070 0.000 0.646 52 G HN 0.727 nan 8.290 nan 0.000 0.517 53 Q N -0.074 119.742 119.800 0.026 0.000 2.421 53 Q HA 0.585 4.925 4.340 -0.000 0.000 0.255 53 Q C 1.806 177.773 176.000 -0.054 0.000 1.013 53 Q CA 0.117 55.903 55.803 -0.029 0.000 0.895 53 Q CB 0.925 29.638 28.738 -0.042 0.000 1.271 53 Q HN 0.556 nan 8.270 nan 0.000 0.460 54 A N 3.029 125.695 122.820 -0.257 0.000 1.841 54 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 54 A C 0.809 178.339 177.584 -0.089 0.000 1.199 54 A CA 1.245 53.024 52.037 -0.430 0.000 0.621 54 A CB -0.157 17.947 19.000 -1.494 0.000 0.835 54 A HN 0.677 nan 8.150 nan 0.000 0.445 55 I N 0.163 120.653 120.570 -0.134 0.000 2.406 55 I HA 0.430 4.600 4.170 -0.000 0.000 0.290 55 I C -0.232 175.897 176.117 0.021 0.000 0.999 55 I CA -0.268 61.032 61.300 0.000 0.000 1.124 55 I CB 2.223 40.209 38.000 -0.023 0.000 1.289 55 I HN 0.386 nan 8.210 nan 0.000 0.441 56 T N 1.236 115.846 114.554 0.093 0.000 2.883 56 T HA 0.339 4.688 4.350 -0.000 0.000 0.296 56 T C 0.679 175.490 174.700 0.185 0.000 1.117 56 T CA -0.714 61.450 62.100 0.107 0.000 1.006 56 T CB 1.760 70.688 68.868 0.100 0.000 1.191 56 T HN 0.319 nan 8.240 nan 0.000 0.508 57 V N -1.477 118.527 119.914 0.151 0.000 3.217 57 V HA 0.294 4.413 4.120 -0.000 0.000 0.264 57 V C 0.789 177.072 176.094 0.316 0.000 1.135 57 V CA 0.957 63.370 62.300 0.188 0.000 1.142 57 V CB -1.831 30.051 31.823 0.098 0.000 0.754 57 V HN 1.268 nan 8.190 nan 0.000 0.484 58 T N -3.953 110.731 114.554 0.215 0.000 2.889 58 T HA 0.555 4.904 4.350 -0.000 0.000 0.315 58 T C -3.440 171.123 174.700 -0.229 0.000 1.291 58 T CA -1.916 60.119 62.100 -0.109 0.000 1.028 58 T CB 1.774 70.579 68.868 -0.106 0.000 1.235 58 T HN -0.010 nan 8.240 nan 0.000 0.491 59 P HA 0.226 nan 4.420 nan 0.000 0.261 59 P C 0.025 177.230 177.300 -0.159 0.000 1.183 59 P CA 0.272 63.176 63.100 -0.326 0.000 0.761 59 P CB 0.261 31.718 31.700 -0.404 0.000 0.785 60 E N 1.365 121.525 120.200 -0.067 0.000 2.921 60 E HA 0.195 4.545 4.350 -0.000 0.000 0.203 60 E C 0.207 176.800 176.600 -0.012 0.000 0.975 60 E CA -0.364 56.014 56.400 -0.038 0.000 1.225 60 E CB 0.636 30.335 29.700 -0.001 0.000 1.048 60 E HN 0.406 nan 8.360 nan 0.000 0.477 61 A N 1.943 124.740 122.820 -0.037 0.000 2.466 61 A HA 0.261 4.581 4.320 -0.000 0.000 0.238 61 A C 0.657 178.275 177.584 0.057 0.000 1.074 61 A CA -0.062 51.986 52.037 0.018 0.000 0.774 61 A CB 0.101 19.085 19.000 -0.028 0.000 1.015 61 A HN 0.284 nan 8.150 nan 0.000 0.498 62 N N -0.105 118.680 118.700 0.141 0.000 2.879 62 N HA 0.373 5.113 4.740 -0.000 0.000 0.329 62 N C 0.722 176.366 175.510 0.223 0.000 1.337 62 N CA -0.190 52.950 53.050 0.150 0.000 0.844 62 N CB 0.030 38.577 38.487 0.099 0.000 1.236 62 N HN 0.658 nan 8.380 nan 0.000 0.601 63 M N -2.497 117.170 119.600 0.111 0.000 2.700 63 M HA 0.144 4.624 4.480 -0.000 0.000 0.249 63 M C -0.685 175.602 176.300 -0.022 0.000 1.082 63 M CA 1.472 56.774 55.300 0.002 0.000 1.077 63 M CB -0.182 32.412 32.600 -0.010 0.000 1.477 63 M HN 0.264 nan 8.290 nan 0.000 0.529 64 D N 0.918 121.347 120.400 0.048 0.000 2.440 64 D HA 0.209 4.849 4.640 -0.000 0.000 0.216 64 D C -0.008 176.333 176.300 0.068 0.000 1.150 64 D CA 0.188 54.216 54.000 0.047 0.000 0.832 64 D CB 0.553 41.397 40.800 0.073 0.000 0.992 64 D HN 0.629 nan 8.370 nan 0.000 0.502 65 Q N -0.153 119.712 119.800 0.109 0.000 2.605 65 Q HA 0.512 4.852 4.340 -0.000 0.000 0.296 65 Q C -0.650 175.457 176.000 0.177 0.000 1.056 65 Q CA -0.939 54.935 55.803 0.117 0.000 0.778 65 Q CB 2.161 30.978 28.738 0.133 0.000 1.497 65 Q HN -0.210 nan 8.270 nan 0.000 0.443 66 E N 0.416 120.686 120.200 0.117 0.000 2.343 66 E HA 0.548 4.898 4.350 -0.000 0.000 0.270 66 E C -1.295 175.265 176.600 -0.066 0.000 0.895 66 E CA -0.583 55.824 56.400 0.013 0.000 0.767 66 E CB 2.436 32.095 29.700 -0.068 0.000 1.248 66 E HN 0.429 nan 8.360 nan 0.000 0.440 67 S N 1.264 116.805 115.700 -0.266 0.000 2.501 67 S HA 0.742 5.212 4.470 -0.000 0.000 0.301 67 S C -0.882 173.518 174.600 -0.333 0.000 1.096 67 S CA -0.552 57.573 58.200 -0.125 0.000 1.063 67 S CB 0.460 63.610 63.200 -0.083 0.000 1.042 67 S HN 0.276 nan 8.310 nan 0.000 0.494 68 F N 0.179 120.191 119.950 0.103 0.000 2.620 68 F HA 0.629 5.156 4.527 -0.000 0.000 0.320 68 F C 0.863 176.740 175.800 0.130 0.000 1.069 68 F CA -1.078 56.979 58.000 0.094 0.000 0.953 68 F CB 0.956 39.984 39.000 0.047 0.000 1.322 68 F HN 0.621 nan 8.300 nan 0.000 0.479 69 G N 0.404 109.378 108.800 0.289 0.000 2.358 69 G HA2 0.398 4.358 3.960 -0.000 0.000 0.273 69 G HA3 0.398 4.358 3.960 -0.000 0.000 0.273 69 G C 0.875 175.798 174.900 0.038 0.000 1.215 69 G CA 0.005 45.165 45.100 0.100 0.000 0.910 69 G HN 0.975 nan 8.290 nan 0.000 0.467 70 G N 2.935 111.698 108.800 -0.062 0.000 2.766 70 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.222 70 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.222 70 G C 2.123 176.999 174.900 -0.040 0.000 1.225 70 G CA 1.987 47.065 45.100 -0.037 0.000 0.784 70 G HN 1.172 nan 8.290 nan 0.000 0.631 71 A N 0.283 123.066 122.820 -0.062 0.000 1.915 71 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 71 A C 2.686 180.219 177.584 -0.085 0.000 1.198 71 A CA 2.900 54.895 52.037 -0.071 0.000 0.647 71 A CB -1.029 17.938 19.000 -0.056 0.000 0.825 71 A HN 0.469 nan 8.150 nan 0.000 0.456 72 S N -1.579 114.090 115.700 -0.051 0.000 2.440 72 S HA -0.207 4.263 4.470 -0.000 0.000 0.240 72 S C 1.608 176.143 174.600 -0.109 0.000 1.014 72 S CA 1.478 59.645 58.200 -0.056 0.000 0.980 72 S CB -0.611 62.599 63.200 0.017 0.000 0.775 72 S HN 0.753 nan 8.310 nan 0.000 0.499 73 C N -0.141 119.093 119.300 -0.109 0.000 2.865 73 C HA 0.335 4.794 4.460 -0.000 0.000 0.280 73 C C 1.532 176.426 174.990 -0.160 0.000 1.255 73 C CA -1.516 57.411 59.018 -0.152 0.000 1.705 73 C CB -1.166 26.497 27.740 -0.128 0.000 2.080 73 C HN 0.689 nan 8.230 nan 0.000 0.591 74 c N 3.060 121.574 118.600 -0.143 0.000 2.610 74 c HA 0.310 4.880 4.570 -0.000 0.000 0.382 74 c C 1.935 175.859 174.090 -0.278 0.000 1.287 74 c CA -0.408 55.828 56.329 -0.157 0.000 1.640 74 c CB -1.659 40.775 42.510 -0.128 0.000 2.335 74 c HN 0.649 nan 8.230 nan 0.000 0.577 75 L N 6.081 127.067 121.223 -0.395 0.000 2.079 75 L HA -0.054 4.286 4.340 -0.000 0.000 0.210 75 L C 1.735 178.230 176.870 -0.626 0.000 1.081 75 L CA 2.145 56.633 54.840 -0.586 0.000 0.752 75 L CB -0.777 40.824 42.059 -0.763 0.000 0.896 75 L HN 0.846 nan 8.230 nan 0.000 0.433 76 Y N -1.883 118.220 120.300 -0.329 0.000 2.220 76 Y HA -0.179 4.371 4.550 -0.000 0.000 0.291 76 Y C 2.694 178.350 175.900 -0.407 0.000 1.129 76 Y CA 1.312 59.199 58.100 -0.355 0.000 1.161 76 Y CB -1.063 37.153 38.460 -0.407 0.000 0.997 76 Y HN 0.220 nan 8.280 nan 0.000 0.522 77 c N -0.090 118.318 118.600 -0.320 0.000 2.432 77 c HA -0.097 4.473 4.570 -0.000 0.000 0.280 77 c C 2.584 176.452 174.090 -0.370 0.000 1.353 77 c CA 0.770 56.913 56.329 -0.309 0.000 1.766 77 c CB -0.756 41.604 42.510 -0.250 0.000 1.924 77 c HN 0.446 nan 8.230 nan 0.000 0.509 78 R N -0.818 119.446 120.500 -0.394 0.000 2.189 78 R HA 0.049 4.389 4.340 -0.000 0.000 0.203 78 R C 1.743 177.737 176.300 -0.511 0.000 1.012 78 R CA 0.811 56.641 56.100 -0.450 0.000 1.015 78 R CB -0.596 29.498 30.300 -0.342 0.000 0.938 78 R HN 0.467 nan 8.270 nan 0.000 0.472 79 C N 0.044 119.096 119.300 -0.412 0.000 2.562 79 C HA 0.118 4.578 4.460 -0.000 0.000 0.266 79 C C 0.310 175.190 174.990 -0.184 0.000 1.382 79 C CA -0.234 58.600 59.018 -0.308 0.000 1.742 79 C CB -1.182 26.364 27.740 -0.323 0.000 1.812 79 C HN 0.545 nan 8.230 nan 0.000 0.559 80 H N 0.255 119.250 119.070 -0.125 0.000 2.826 80 H HA -0.157 4.399 4.556 -0.000 0.000 0.306 80 H C -0.083 175.202 175.328 -0.072 0.000 1.235 80 H CA 1.467 57.470 56.048 -0.075 0.000 1.150 80 H CB -1.988 27.733 29.762 -0.067 0.000 1.409 80 H HN 0.663 nan 8.280 nan 0.000 0.420 81 I N -3.330 117.248 120.570 0.013 0.000 3.108 81 I HA 0.511 4.681 4.170 -0.000 0.000 0.312 81 I C 0.295 176.461 176.117 0.080 0.000 1.095 81 I CA -1.203 60.103 61.300 0.010 0.000 1.000 81 I CB 1.945 39.916 38.000 -0.049 0.000 1.229 81 I HN -0.291 nan 8.210 nan 0.000 0.454 82 D N 1.934 122.331 120.400 -0.005 0.000 2.423 82 D HA 0.136 4.775 4.640 -0.000 0.000 0.238 82 D C -0.386 175.874 176.300 -0.067 0.000 1.142 82 D CA 0.532 54.458 54.000 -0.124 0.000 0.884 82 D CB 0.420 41.122 40.800 -0.164 0.000 1.199 82 D HN 0.586 nan 8.370 nan 0.000 0.438 83 H N 1.580 120.340 119.070 -0.516 0.000 2.481 83 H HA 0.151 4.707 4.556 -0.000 0.000 0.339 83 H C -1.118 173.871 175.328 -0.566 0.000 1.131 83 H CA -1.770 53.882 56.048 -0.661 0.000 1.301 83 H CB 0.967 30.348 29.762 -0.636 0.000 1.476 83 H HN 0.270 nan 8.280 nan 0.000 0.529 84 P HA -0.185 nan 4.420 nan 0.000 0.202 84 P C 0.135 177.328 177.300 -0.178 0.000 1.171 84 P CA 0.978 63.890 63.100 -0.313 0.000 0.925 84 P CB 0.045 31.547 31.700 -0.330 0.000 0.760 90 c N 2.327 121.173 118.600 0.411 0.000 2.550 90 c HA -0.004 4.566 4.570 -0.000 0.000 0.404 90 c C 1.206 175.363 174.090 0.112 0.000 1.406 90 c CA -0.472 55.916 56.329 0.098 0.000 1.368 90 c CB -1.856 40.569 42.510 -0.140 0.000 2.363 90 c HN 0.731 nan 8.230 nan 0.000 0.625 91 D N 2.592 123.054 120.400 0.102 0.000 2.422 91 D HA -0.176 4.464 4.640 -0.000 0.000 0.245 91 D C 1.110 177.437 176.300 0.046 0.000 1.102 91 D CA 0.706 54.749 54.000 0.071 0.000 0.981 91 D CB -0.371 40.461 40.800 0.054 0.000 0.877 91 D HN 0.808 nan 8.370 nan 0.000 0.522 92 L N -1.059 120.188 121.223 0.040 0.000 2.388 92 L HA 0.093 4.433 4.340 -0.000 0.000 0.209 92 L C 1.391 178.245 176.870 -0.026 0.000 1.061 92 L CA -0.396 54.454 54.840 0.017 0.000 0.834 92 L CB -0.151 41.923 42.059 0.025 0.000 1.029 92 L HN -0.135 nan 8.230 nan 0.000 0.473 93 K N 1.049 121.444 120.400 -0.009 0.000 2.504 93 K HA 0.021 4.341 4.320 -0.000 0.000 0.278 93 K C 1.098 177.667 176.600 -0.052 0.000 1.025 93 K CA 1.056 57.331 56.287 -0.019 0.000 1.093 93 K CB 0.157 32.686 32.500 0.048 0.000 0.873 93 K HN 0.311 nan 8.250 nan 0.000 0.483 94 G N 2.983 111.714 108.800 -0.114 0.000 2.205 94 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.261 94 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.261 94 G C 0.106 174.828 174.900 -0.296 0.000 0.980 94 G CA 0.601 45.607 45.100 -0.157 0.000 0.632 94 G HN 0.587 nan 8.290 nan 0.000 0.533 95 K N -0.998 119.223 120.400 -0.299 0.000 2.583 95 K HA 0.686 5.006 4.320 -0.000 0.000 0.263 95 K C -0.803 175.425 176.600 -0.621 0.000 1.038 95 K CA -0.617 55.480 56.287 -0.318 0.000 1.031 95 K CB 0.793 33.249 32.500 -0.074 0.000 1.399 95 K HN 0.156 nan 8.250 nan 0.000 0.531 96 Y N -0.278 120.058 120.300 0.059 0.000 2.354 96 Y HA 0.237 4.787 4.550 -0.000 0.000 0.330 96 Y C -0.499 175.471 175.900 0.116 0.000 1.011 96 Y CA -1.031 57.117 58.100 0.079 0.000 1.099 96 Y CB 1.732 40.219 38.460 0.045 0.000 1.179 96 Y HN 0.016 nan 8.280 nan 0.000 0.442 97 V N 3.795 123.883 119.914 0.289 0.000 2.385 97 V HA 0.283 4.403 4.120 -0.000 0.000 0.269 97 V C -0.387 175.933 176.094 0.376 0.000 1.043 97 V CA -0.832 61.663 62.300 0.324 0.000 0.906 97 V CB 0.913 32.920 31.823 0.307 0.000 0.995 97 V HN 0.632 nan 8.190 nan 0.000 0.467 98 Q N 4.483 124.495 119.800 0.355 0.000 2.279 98 Q HA 0.631 4.971 4.340 -0.000 0.000 0.256 98 Q C -0.682 175.520 176.000 0.336 0.000 0.937 98 Q CA 0.305 56.291 55.803 0.306 0.000 0.933 98 Q CB 1.383 30.263 28.738 0.237 0.000 1.189 98 Q HN 0.671 nan 8.270 nan 0.000 0.417 99 I N 4.032 124.698 120.570 0.160 0.000 2.582 99 I HA 0.361 4.531 4.170 -0.000 0.000 0.292 99 I C -2.334 173.636 176.117 -0.245 0.000 1.066 99 I CA -2.744 58.419 61.300 -0.229 0.000 1.053 99 I CB 2.484 40.286 38.000 -0.329 0.000 1.241 99 I HN 0.345 nan 8.210 nan 0.000 0.421 100 P HA 0.006 nan 4.420 nan 0.000 0.260 100 P C 0.701 177.905 177.300 -0.159 0.000 1.185 100 P CA 0.376 63.337 63.100 -0.231 0.000 0.763 100 P CB 0.451 31.983 31.700 -0.280 0.000 0.776 101 T N 1.434 115.964 114.554 -0.040 0.000 2.680 101 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 101 T C 1.699 176.387 174.700 -0.020 0.000 1.033 101 T CA 2.421 64.514 62.100 -0.011 0.000 1.152 101 T CB -1.055 67.811 68.868 -0.003 0.000 0.859 101 T HN 0.574 nan 8.240 nan 0.000 0.452 102 T N -1.497 113.051 114.554 -0.010 0.000 3.077 102 T HA -0.043 4.307 4.350 -0.000 0.000 0.269 102 T C 1.591 176.285 174.700 -0.011 0.000 1.146 102 T CA 0.844 62.951 62.100 0.011 0.000 1.091 102 T CB -0.753 68.150 68.868 0.057 0.000 0.892 102 T HN 0.505 nan 8.240 nan 0.000 0.533 103 C N 0.406 119.649 119.300 -0.096 0.000 3.642 103 C HA 0.722 5.182 4.460 -0.000 0.000 0.305 103 C C 2.605 177.486 174.990 -0.182 0.000 1.492 103 C CA -0.630 58.298 59.018 -0.149 0.000 1.809 103 C CB -0.679 26.878 27.740 -0.305 0.000 2.639 103 C HN 0.672 nan 8.230 nan 0.000 0.672 104 A N 2.320 125.079 122.820 -0.103 0.000 2.272 104 A HA -0.205 4.115 4.320 -0.000 0.000 0.213 104 A C 1.643 179.236 177.584 0.014 0.000 1.183 104 A CA 1.865 53.909 52.037 0.012 0.000 0.719 104 A CB -0.871 18.222 19.000 0.156 0.000 0.771 104 A HN 0.903 nan 8.150 nan 0.000 0.484 105 N N -2.009 116.681 118.700 -0.017 0.000 2.463 105 N HA -0.014 4.725 4.740 -0.000 0.000 0.181 105 N C 0.264 175.764 175.510 -0.017 0.000 1.078 105 N CA 0.754 53.805 53.050 0.002 0.000 0.902 105 N CB 0.178 38.672 38.487 0.011 0.000 0.970 105 N HN 0.138 nan 8.380 nan 0.000 0.451 106 D N -0.460 119.907 120.400 -0.055 0.000 2.945 106 D HA 0.230 4.870 4.640 -0.000 0.000 0.340 106 D C -1.995 174.251 176.300 -0.090 0.000 1.240 106 D CA -2.091 51.897 54.000 -0.019 0.000 0.749 106 D CB 0.832 41.660 40.800 0.048 0.000 1.217 106 D HN -0.063 nan 8.370 nan 0.000 0.514 107 P HA -0.190 nan 4.420 nan 0.000 0.215 107 P C 1.738 178.918 177.300 -0.200 0.000 1.163 107 P CA 0.857 63.703 63.100 -0.424 0.000 0.894 107 P CB 0.480 31.651 31.700 -0.883 0.000 0.791 108 V N -0.085 119.722 119.914 -0.178 0.000 2.233 108 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 108 V C 2.633 178.691 176.094 -0.060 0.000 1.050 108 V CA 2.631 64.829 62.300 -0.169 0.000 1.010 108 V CB -2.012 29.632 31.823 -0.299 0.000 0.637 108 V HN 0.203 nan 8.190 nan 0.000 0.444 109 G N -1.189 107.697 108.800 0.142 0.000 2.442 109 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.219 109 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.219 109 G C 1.562 176.499 174.900 0.063 0.000 1.141 109 G CA 1.008 46.270 45.100 0.270 0.000 0.763 109 G HN 0.460 nan 8.290 nan 0.000 0.554 110 F N 2.726 122.585 119.950 -0.151 0.000 2.069 110 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 110 F C 3.130 178.703 175.800 -0.379 0.000 1.113 110 F CA 2.585 60.401 58.000 -0.306 0.000 1.214 110 F CB -0.657 38.087 39.000 -0.426 0.000 0.978 110 F HN 0.237 nan 8.300 nan 0.000 0.474 111 T N -0.920 113.546 114.554 -0.148 0.000 2.849 111 T HA -0.217 4.133 4.350 -0.000 0.000 0.270 111 T C 2.119 176.758 174.700 -0.102 0.000 1.066 111 T CA 1.693 63.714 62.100 -0.131 0.000 1.130 111 T CB -0.971 67.953 68.868 0.094 0.000 0.864 111 T HN 0.408 nan 8.240 nan 0.000 0.481 112 L N 0.297 121.464 121.223 -0.092 0.000 2.109 112 L HA 0.076 4.416 4.340 -0.000 0.000 0.207 112 L C 2.877 179.702 176.870 -0.076 0.000 1.086 112 L CA 1.243 56.058 54.840 -0.041 0.000 0.760 112 L CB -0.326 41.732 42.059 -0.002 0.000 0.910 112 L HN 0.256 nan 8.230 nan 0.000 0.437 113 R N -0.443 119.952 120.500 -0.175 0.000 2.334 113 R HA 0.147 4.487 4.340 -0.000 0.000 0.220 113 R C -0.138 176.000 176.300 -0.269 0.000 0.917 113 R CA -0.005 55.985 56.100 -0.184 0.000 1.073 113 R CB -0.102 30.092 30.300 -0.176 0.000 1.056 113 R HN 0.356 nan 8.270 nan 0.000 0.506 114 N N 0.215 118.702 118.700 -0.355 0.000 2.405 114 N HA 0.321 5.061 4.740 -0.000 0.000 0.285 114 N C -0.931 174.686 175.510 0.179 0.000 1.262 114 N CA -0.397 52.491 53.050 -0.269 0.000 0.773 114 N CB 2.382 40.306 38.487 -0.939 0.000 1.490 114 N HN -0.219 nan 8.380 nan 0.000 0.486 115 T N 0.184 114.925 114.554 0.313 0.000 2.912 115 T HA 0.499 4.849 4.350 -0.000 0.000 0.288 115 T C -0.211 174.677 174.700 0.312 0.000 1.030 115 T CA -0.502 61.773 62.100 0.292 0.000 1.020 115 T CB 1.821 70.778 68.868 0.148 0.000 1.056 115 T HN 0.087 nan 8.240 nan 0.000 0.480 116 V N 1.963 121.890 119.914 0.020 0.000 2.459 116 V HA 0.352 4.471 4.120 -0.000 0.000 0.295 116 V C 0.672 176.731 176.094 -0.058 0.000 1.029 116 V CA -1.173 61.015 62.300 -0.187 0.000 0.874 116 V CB 1.106 32.673 31.823 -0.428 0.000 0.985 116 V HN 1.213 nan 8.190 nan 0.000 0.438 117 c N 2.883 121.470 118.600 -0.021 0.000 2.514 117 c HA 0.342 4.912 4.570 -0.000 0.000 0.392 117 c C 2.075 176.150 174.090 -0.025 0.000 1.294 117 c CA 0.251 56.580 56.329 -0.001 0.000 1.957 117 c CB -0.046 42.480 42.510 0.026 0.000 2.541 117 c HN 1.065 nan 8.230 nan 0.000 0.569 118 T N 1.304 115.847 114.554 -0.017 0.000 2.969 118 T HA -0.137 4.213 4.350 -0.000 0.000 0.271 118 T C 1.212 175.902 174.700 -0.017 0.000 1.127 118 T CA 1.735 63.823 62.100 -0.021 0.000 1.102 118 T CB -0.508 68.353 68.868 -0.011 0.000 0.855 118 T HN 0.734 nan 8.240 nan 0.000 0.536 119 V N -0.529 119.379 119.914 -0.010 0.000 2.492 119 V HA 0.043 4.163 4.120 -0.000 0.000 0.241 119 V C 2.947 179.036 176.094 -0.008 0.000 1.041 119 V CA 0.801 63.098 62.300 -0.005 0.000 1.057 119 V CB -0.570 31.255 31.823 0.003 0.000 0.711 119 V HN 0.647 nan 8.190 nan 0.000 0.468 120 C N 0.213 119.509 119.300 -0.007 0.000 2.518 120 C HA 0.359 4.819 4.460 -0.000 0.000 0.279 120 C C 2.220 177.193 174.990 -0.028 0.000 1.279 120 C CA 1.193 60.207 59.018 -0.007 0.000 1.703 120 C CB -0.356 27.390 27.740 0.010 0.000 2.072 120 C HN 0.907 nan 8.230 nan 0.000 0.487 121 G N -0.377 108.388 108.800 -0.058 0.000 2.163 121 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.213 121 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.213 121 G C -0.004 174.798 174.900 -0.163 0.000 0.991 121 G CA 0.342 45.379 45.100 -0.104 0.000 0.653 121 G HN 0.506 nan 8.290 nan 0.000 0.518 122 M N -0.812 118.722 119.600 -0.110 0.000 2.654 122 M HA 0.572 5.051 4.480 -0.000 0.000 0.310 122 M C 0.007 176.268 176.300 -0.064 0.000 1.211 122 M CA -0.979 54.265 55.300 -0.094 0.000 0.947 122 M CB 1.145 33.774 32.600 0.048 0.000 1.647 122 M HN 0.141 nan 8.290 nan 0.000 0.481 123 W N 1.456 122.856 121.300 0.166 0.000 2.251 123 W HA 0.134 4.793 4.660 -0.000 0.000 0.327 123 W C 0.287 176.944 176.519 0.231 0.000 1.361 123 W CA -0.135 57.331 57.345 0.202 0.000 1.234 123 W CB 0.111 29.741 29.460 0.283 0.000 1.212 123 W HN 0.352 nan 8.180 nan 0.000 0.557 124 K N 2.220 122.892 120.400 0.455 0.000 2.402 124 K HA 0.304 4.624 4.320 -0.000 0.000 0.285 124 K C 0.862 177.667 176.600 0.340 0.000 1.054 124 K CA 1.335 57.799 56.287 0.295 0.000 1.001 124 K CB 0.149 32.771 32.500 0.203 0.000 0.946 124 K HN 0.649 nan 8.250 nan 0.000 0.473 125 G N 3.289 112.214 108.800 0.209 0.000 2.218 125 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 125 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 125 G C -0.212 174.555 174.900 -0.223 0.000 0.994 125 G CA 0.007 45.099 45.100 -0.015 0.000 0.637 125 G HN 0.526 nan 8.290 nan 0.000 0.505 126 Y N 0.156 120.581 120.300 0.207 0.000 2.658 126 Y HA 0.543 5.093 4.550 -0.000 0.000 0.273 126 Y C 1.394 177.415 175.900 0.201 0.000 0.992 126 Y CA -0.107 58.120 58.100 0.211 0.000 1.105 126 Y CB 0.916 39.550 38.460 0.289 0.000 1.188 126 Y HN 0.783 nan 8.280 nan 0.000 0.616 127 G N -1.401 107.549 108.800 0.249 0.000 4.205 127 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.200 127 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.200 127 G C -0.150 174.824 174.900 0.124 0.000 1.190 127 G CA -0.233 44.977 45.100 0.184 0.000 0.861 127 G HN 0.223 nan 8.290 nan 0.000 0.326 128 c N 2.716 121.393 118.600 0.129 0.000 2.431 128 c HA 0.449 5.019 4.570 -0.000 0.000 0.397 128 c C 1.568 175.694 174.090 0.061 0.000 1.436 128 c CA 1.597 57.975 56.329 0.082 0.000 1.596 128 c CB -1.454 41.105 42.510 0.081 0.000 2.550 128 c HN 1.690 nan 8.230 nan 0.000 0.596 129 S N 0.000 115.726 115.700 0.044 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.220 58.200 0.034 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