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_I 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 0.000 177.591 177.584 0.012 0.000 1.274 9 A CA 0.000 52.054 52.037 0.028 0.000 0.836 9 A CB 0.000 19.027 19.000 0.045 0.000 0.831 10 N N 1.544 120.246 118.700 0.003 0.000 2.149 10 N HA -0.126 4.613 4.740 -0.001 0.000 0.188 10 N C 1.684 177.167 175.510 -0.044 0.000 1.019 10 N CA 1.821 54.853 53.050 -0.029 0.000 0.857 10 N CB -0.309 38.158 38.487 -0.033 0.000 0.997 10 N HN 0.496 nan 8.380 nan 0.000 0.426 11 S N 0.202 115.893 115.700 -0.015 0.000 2.399 11 S HA -0.070 4.400 4.470 -0.001 0.000 0.231 11 S C 2.018 176.624 174.600 0.010 0.000 1.022 11 S CA 1.200 59.400 58.200 0.000 0.000 0.983 11 S CB -0.288 62.925 63.200 0.021 0.000 0.803 11 S HN 0.431 nan 8.310 nan 0.000 0.480 12 T N 1.895 116.450 114.554 0.002 0.000 2.812 12 T HA -0.013 4.336 4.350 -0.001 0.000 0.264 12 T C 1.975 176.663 174.700 -0.020 0.000 1.042 12 T CA 1.097 63.202 62.100 0.008 0.000 1.140 12 T CB -0.312 68.556 68.868 0.000 0.000 0.870 12 T HN 0.202 nan 8.240 nan 0.000 0.445 13 V N 1.735 121.581 119.914 -0.115 0.000 2.270 13 V HA -0.092 4.028 4.120 -0.001 0.000 0.245 13 V C 2.514 178.545 176.094 -0.105 0.000 1.043 13 V CA 1.485 63.631 62.300 -0.258 0.000 1.014 13 V CB -0.779 30.793 31.823 -0.418 0.000 0.645 13 V HN 0.410 nan 8.190 nan 0.000 0.447 14 L N 0.243 121.390 121.223 -0.126 0.000 2.046 14 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 14 L C 2.744 179.562 176.870 -0.088 0.000 1.077 14 L CA 1.864 56.614 54.840 -0.151 0.000 0.747 14 L CB -0.776 41.181 42.059 -0.169 0.000 0.896 14 L HN 0.424 nan 8.230 nan 0.000 0.432 15 S N -0.076 115.633 115.700 0.016 0.000 2.368 15 S HA -0.237 4.232 4.470 -0.001 0.000 0.225 15 S C 1.998 176.727 174.600 0.214 0.000 1.030 15 S CA 1.246 59.525 58.200 0.131 0.000 0.999 15 S CB -0.371 62.949 63.200 0.200 0.000 0.844 15 S HN 0.398 nan 8.310 nan 0.000 0.459 16 F N 1.910 121.871 119.950 0.018 0.000 2.075 16 F HA -0.103 4.424 4.527 0.000 0.000 0.297 16 F C 2.508 178.314 175.800 0.009 0.000 1.113 16 F CA 1.593 59.611 58.000 0.030 0.000 1.218 16 F CB -1.122 37.854 39.000 -0.039 0.000 0.984 16 F HN 0.330 nan 8.300 nan 0.000 0.472 17 C N 0.669 119.859 119.300 -0.184 0.000 2.440 17 C HA 0.006 4.465 4.460 -0.001 0.000 0.278 17 C C 3.158 177.976 174.990 -0.287 0.000 1.295 17 C CA 0.900 59.733 59.018 -0.307 0.000 1.738 17 C CB -1.849 25.773 27.740 -0.198 0.000 1.987 17 C HN 0.655 nan 8.230 nan 0.000 0.492 18 A N 0.159 122.792 122.820 -0.312 0.000 1.917 18 A HA -0.181 4.139 4.320 -0.001 0.000 0.219 18 A C 1.643 178.889 177.584 -0.563 0.000 1.182 18 A CA 1.709 53.460 52.037 -0.477 0.000 0.633 18 A CB -0.774 17.830 19.000 -0.659 0.000 0.819 18 A HN 0.629 nan 8.150 nan 0.000 0.448 19 F N -0.242 119.646 119.950 -0.104 0.000 2.727 19 F HA 0.436 4.963 4.527 -0.001 0.000 0.302 19 F C 1.374 177.102 175.800 -0.120 0.000 1.097 19 F CA -0.068 57.880 58.000 -0.086 0.000 1.330 19 F CB 0.001 38.968 39.000 -0.054 0.000 1.084 19 F HN 0.195 nan 8.300 nan 0.000 0.578 20 A N 0.576 123.339 122.820 -0.095 0.000 2.425 20 A HA 0.318 4.637 4.320 -0.001 0.000 0.249 20 A C 1.525 179.068 177.584 -0.067 0.000 1.084 20 A CA -0.028 51.925 52.037 -0.139 0.000 0.781 20 A CB 0.368 19.201 19.000 -0.279 0.000 1.019 20 A HN 0.281 nan 8.150 nan 0.000 0.490 21 V N -0.905 118.985 119.914 -0.040 0.000 2.867 21 V HA 0.006 4.125 4.120 -0.001 0.000 0.260 21 V C 0.471 176.553 176.094 -0.021 0.000 1.099 21 V CA 2.012 64.301 62.300 -0.019 0.000 1.122 21 V CB -0.544 31.274 31.823 -0.008 0.000 0.708 21 V HN 0.766 nan 8.190 nan 0.000 0.490 22 D N -0.316 120.064 120.400 -0.032 0.000 2.429 22 D HA 0.331 4.970 4.640 -0.001 0.000 0.255 22 D C -2.057 174.229 176.300 -0.022 0.000 1.257 22 D CA -1.721 52.273 54.000 -0.010 0.000 0.890 22 D CB 1.860 42.660 40.800 0.000 0.000 1.267 22 D HN 0.064 nan 8.370 nan 0.000 0.521 23 P HA -0.213 nan 4.420 nan 0.000 0.216 23 P C 1.305 178.584 177.300 -0.034 0.000 1.167 23 P CA 2.177 65.241 63.100 -0.060 0.000 0.914 23 P CB 0.295 31.985 31.700 -0.016 0.000 0.793 24 A N -0.375 122.456 122.820 0.019 0.000 1.903 24 A HA -0.312 4.008 4.320 -0.001 0.000 0.219 24 A C 2.298 179.923 177.584 0.067 0.000 1.191 24 A CA 2.482 54.540 52.037 0.036 0.000 0.638 24 A CB -1.390 17.658 19.000 0.081 0.000 0.823 24 A HN 0.187 nan 8.150 nan 0.000 0.451 25 K N -0.588 119.841 120.400 0.048 0.000 2.097 25 K HA -0.033 4.286 4.320 -0.001 0.000 0.205 25 K C 2.183 178.824 176.600 0.069 0.000 1.050 25 K CA 1.096 57.412 56.287 0.047 0.000 0.938 25 K CB -0.339 32.179 32.500 0.031 0.000 0.718 25 K HN 0.385 nan 8.250 nan 0.000 0.442 26 A N 0.638 123.479 122.820 0.035 0.000 1.865 26 A HA -0.233 4.087 4.320 -0.001 0.000 0.217 26 A C 2.094 179.842 177.584 0.274 0.000 1.191 26 A CA 1.651 53.713 52.037 0.042 0.000 0.623 26 A CB -1.077 17.758 19.000 -0.275 0.000 0.826 26 A HN 0.562 nan 8.150 nan 0.000 0.444 27 Y N 0.750 121.095 120.300 0.075 0.000 2.224 27 Y HA -0.190 4.359 4.550 -0.001 0.000 0.289 27 Y C 2.367 178.381 175.900 0.190 0.000 1.146 27 Y CA 2.080 60.268 58.100 0.145 0.000 1.182 27 Y CB -0.358 38.106 38.460 0.007 0.000 0.983 27 Y HN 0.404 nan 8.280 nan 0.000 0.524 28 K N -0.118 120.323 120.400 0.068 0.000 2.057 28 K HA -0.190 4.129 4.320 -0.001 0.000 0.207 28 K C 1.535 178.122 176.600 -0.021 0.000 1.049 28 K CA 2.035 58.300 56.287 -0.038 0.000 0.931 28 K CB -0.205 32.300 32.500 0.007 0.000 0.714 28 K HN 0.266 nan 8.250 nan 0.000 0.440 29 D N -0.362 120.083 120.400 0.074 0.000 2.149 29 D HA -0.157 4.482 4.640 -0.001 0.000 0.201 29 D C 1.721 178.073 176.300 0.086 0.000 0.972 29 D CA 0.828 54.877 54.000 0.082 0.000 0.835 29 D CB -0.419 40.463 40.800 0.137 0.000 0.966 29 D HN 0.299 nan 8.370 nan 0.000 0.476 30 Y N 1.961 122.290 120.300 0.048 0.000 2.081 30 Y HA -0.218 4.331 4.550 -0.001 0.000 0.280 30 Y C 2.123 177.954 175.900 -0.114 0.000 1.163 30 Y CA 1.501 59.599 58.100 -0.004 0.000 1.135 30 Y CB -0.589 37.935 38.460 0.107 0.000 0.970 30 Y HN -0.105 nan 8.280 nan 0.000 0.498 31 L N 0.015 121.028 121.223 -0.350 0.000 2.083 31 L HA -0.169 4.171 4.340 -0.001 0.000 0.209 31 L C 2.738 179.426 176.870 -0.303 0.000 1.083 31 L CA 1.072 55.635 54.840 -0.461 0.000 0.752 31 L CB -1.015 40.794 42.059 -0.417 0.000 0.899 31 L HN 0.371 nan 8.230 nan 0.000 0.433 32 A N -1.002 121.702 122.820 -0.194 0.000 2.178 32 A HA -0.107 4.212 4.320 -0.001 0.000 0.218 32 A C 2.163 179.670 177.584 -0.128 0.000 1.157 32 A CA 1.541 53.501 52.037 -0.129 0.000 0.689 32 A CB -0.304 18.651 19.000 -0.074 0.000 0.787 32 A HN 0.380 nan 8.150 nan 0.000 0.465 33 S N -1.768 113.827 115.700 -0.174 0.000 2.557 33 S HA 0.412 4.882 4.470 -0.001 0.000 0.223 33 S C 1.227 175.708 174.600 -0.197 0.000 0.969 33 S CA 0.543 58.651 58.200 -0.155 0.000 0.927 33 S CB 0.363 63.483 63.200 -0.134 0.000 0.806 33 S HN 1.520 nan 8.310 nan 0.000 0.489 34 G N 1.445 110.099 108.800 -0.244 0.000 2.159 34 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.227 34 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.227 34 G C 0.408 175.104 174.900 -0.341 0.000 0.986 34 G CA -0.390 44.571 45.100 -0.231 0.000 0.651 34 G HN 0.801 nan 8.290 nan 0.000 0.523 35 G N -0.543 107.877 108.800 -0.633 0.000 2.690 35 G HA2 0.407 4.366 3.960 -0.001 0.000 0.239 35 G HA3 0.407 4.366 3.960 -0.001 0.000 0.239 35 G C 0.144 174.693 174.900 -0.585 0.000 1.233 35 G CA 0.706 45.147 45.100 -1.099 0.000 0.847 35 G HN 0.785 nan 8.290 nan 0.000 0.588 36 Q N 0.854 120.547 119.800 -0.178 0.000 2.257 36 Q HA 0.368 4.708 4.340 -0.001 0.000 0.255 36 Q C -2.358 173.810 176.000 0.280 0.000 0.920 36 Q CA -1.732 54.110 55.803 0.064 0.000 0.927 36 Q CB 1.391 30.189 28.738 0.100 0.000 1.229 36 Q HN 0.215 nan 8.270 nan 0.000 0.433 37 P HA -0.060 nan 4.420 nan 0.000 0.264 37 P C -0.705 176.743 177.300 0.246 0.000 1.183 37 P CA 0.422 63.687 63.100 0.274 0.000 0.763 37 P CB 0.370 32.151 31.700 0.135 0.000 0.807 38 I N 2.047 122.771 120.570 0.257 0.000 2.775 38 I HA -0.003 4.167 4.170 -0.001 0.000 0.290 38 I C 1.471 177.597 176.117 0.015 0.000 1.203 38 I CA 0.897 62.223 61.300 0.043 0.000 1.433 38 I CB 0.166 38.068 38.000 -0.164 0.000 1.354 38 I HN 0.455 nan 8.210 nan 0.000 0.579 39 T N 1.363 115.922 114.554 0.008 0.000 2.804 39 T HA 0.414 4.764 4.350 -0.001 0.000 0.272 39 T C 0.376 175.076 174.700 0.000 0.000 0.986 39 T CA -0.713 61.395 62.100 0.013 0.000 0.999 39 T CB 1.458 70.346 68.868 0.034 0.000 1.307 39 T HN 0.633 nan 8.240 nan 0.000 0.586 40 N N -0.999 117.717 118.700 0.027 0.000 2.869 40 N HA -0.132 4.608 4.740 -0.001 0.000 0.249 40 N C -0.326 175.209 175.510 0.042 0.000 1.104 40 N CA 0.468 53.538 53.050 0.033 0.000 0.760 40 N CB -2.449 36.047 38.487 0.015 0.000 1.108 40 N HN 0.788 nan 8.380 nan 0.000 0.555 41 C N 0.360 119.700 119.300 0.067 0.000 2.595 41 C HA 0.568 5.027 4.460 -0.001 0.000 0.384 41 C C 1.542 176.654 174.990 0.204 0.000 1.289 41 C CA -1.074 58.008 59.018 0.107 0.000 2.372 41 C CB 0.943 28.721 27.740 0.062 0.000 2.593 41 C HN 0.263 nan 8.230 nan 0.000 0.639 42 V N 0.513 120.547 119.914 0.199 0.000 2.407 42 V HA 0.470 4.589 4.120 -0.001 0.000 0.278 42 V C -0.302 175.884 176.094 0.152 0.000 1.037 42 V CA -0.457 61.934 62.300 0.152 0.000 0.900 42 V CB 0.477 32.358 31.823 0.098 0.000 0.983 42 V HN 0.818 nan 8.190 nan 0.000 0.459 43 K N 5.434 125.841 120.400 0.012 0.000 2.172 43 K HA 0.553 4.873 4.320 -0.001 0.000 0.276 43 K C -0.435 176.097 176.600 -0.114 0.000 1.013 43 K CA -0.774 55.376 56.287 -0.228 0.000 0.913 43 K CB 1.367 33.679 32.500 -0.312 0.000 1.055 43 K HN 0.653 nan 8.250 nan 0.000 0.461 44 M N 2.968 122.489 119.600 -0.130 0.000 2.249 44 M HA 0.176 4.656 4.480 -0.001 0.000 0.351 44 M C -0.178 176.060 176.300 -0.104 0.000 1.180 44 M CA -1.015 54.242 55.300 -0.070 0.000 1.127 44 M CB 0.196 32.758 32.600 -0.063 0.000 1.546 44 M HN 0.331 nan 8.290 nan 0.000 0.461 45 L N 5.129 126.311 121.223 -0.069 0.000 2.352 45 L HA 0.356 4.696 4.340 -0.001 0.000 0.272 45 L C -0.330 176.498 176.870 -0.070 0.000 1.109 45 L CA -0.211 54.601 54.840 -0.047 0.000 0.952 45 L CB -0.426 41.620 42.059 -0.022 0.000 1.314 45 L HN 0.931 nan 8.230 nan 0.000 0.427 46 C N 0.414 119.645 119.300 -0.116 0.000 2.564 46 C HA 0.745 5.205 4.460 -0.001 0.000 0.381 46 C C 1.809 176.778 174.990 -0.035 0.000 1.297 46 C CA 0.139 59.067 59.018 -0.150 0.000 1.846 46 C CB 1.090 28.654 27.740 -0.293 0.000 2.198 46 C HN 0.771 nan 8.230 nan 0.000 0.507 47 T N -3.175 111.360 114.554 -0.031 0.000 3.100 47 T HA 0.118 4.467 4.350 -0.001 0.000 0.253 47 T C 0.663 175.463 174.700 0.166 0.000 1.118 47 T CA 1.052 63.195 62.100 0.071 0.000 1.058 47 T CB -0.743 68.137 68.868 0.020 0.000 0.953 47 T HN 0.934 nan 8.240 nan 0.000 0.515 48 H N 1.005 120.051 119.070 -0.040 0.000 2.903 48 H HA -0.129 4.427 4.556 -0.001 0.000 0.285 48 H C 0.380 175.696 175.328 -0.019 0.000 1.231 48 H CA 1.131 57.161 56.048 -0.030 0.000 1.135 48 H CB -2.265 27.480 29.762 -0.028 0.000 1.328 48 H HN 0.721 nan 8.280 nan 0.000 0.388 49 T N -2.544 112.031 114.554 0.036 0.000 3.174 49 T HA 0.385 4.735 4.350 -0.001 0.000 0.269 49 T C 1.393 176.093 174.700 0.000 0.000 1.017 49 T CA 0.168 62.282 62.100 0.024 0.000 0.899 49 T CB 0.939 69.814 68.868 0.013 0.000 1.077 49 T HN 0.505 nan 8.240 nan 0.000 0.552 50 G N 1.831 110.621 108.800 -0.018 0.000 2.590 50 G HA2 0.286 4.245 3.960 -0.001 0.000 0.276 50 G HA3 0.286 4.245 3.960 -0.001 0.000 0.276 50 G C 1.184 176.082 174.900 -0.003 0.000 1.337 50 G CA 0.366 45.450 45.100 -0.026 0.000 1.030 50 G HN 0.399 nan 8.290 nan 0.000 0.534 51 T N -4.086 110.465 114.554 -0.004 0.000 3.067 51 T HA 0.313 4.663 4.350 -0.001 0.000 0.257 51 T C 1.926 176.637 174.700 0.019 0.000 1.105 51 T CA 1.063 63.166 62.100 0.006 0.000 1.104 51 T CB 0.077 68.944 68.868 -0.001 0.000 0.925 51 T HN 2.149 nan 8.240 nan 0.000 0.498 52 G N 1.282 110.098 108.800 0.026 0.000 2.179 52 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.260 52 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.260 52 G C 0.065 174.993 174.900 0.047 0.000 0.977 52 G CA 0.060 45.192 45.100 0.053 0.000 0.641 52 G HN 0.672 nan 8.290 nan 0.000 0.533 53 Q N -0.150 119.657 119.800 0.011 0.000 2.386 53 Q HA 0.449 4.789 4.340 -0.001 0.000 0.282 53 Q C 1.712 177.677 176.000 -0.058 0.000 1.050 53 Q CA 0.531 56.311 55.803 -0.038 0.000 0.918 53 Q CB 0.663 29.378 28.738 -0.038 0.000 1.266 53 Q HN 0.642 nan 8.270 nan 0.000 0.423 54 A N 3.422 126.095 122.820 -0.244 0.000 1.858 54 A HA -0.047 4.272 4.320 -0.001 0.000 0.216 54 A C 0.999 178.533 177.584 -0.084 0.000 1.190 54 A CA 1.061 52.856 52.037 -0.402 0.000 0.617 54 A CB 0.131 18.237 19.000 -1.490 0.000 0.827 54 A HN 0.678 nan 8.150 nan 0.000 0.443 55 I N 0.523 121.018 120.570 -0.124 0.000 2.418 55 I HA 0.390 4.559 4.170 -0.001 0.000 0.287 55 I C -0.416 175.714 176.117 0.021 0.000 1.008 55 I CA -0.325 60.975 61.300 0.001 0.000 1.104 55 I CB 2.228 40.211 38.000 -0.028 0.000 1.264 55 I HN 0.315 nan 8.210 nan 0.000 0.438 56 T N 1.345 115.955 114.554 0.093 0.000 2.883 56 T HA 0.318 4.668 4.350 -0.001 0.000 0.296 56 T C 0.689 175.502 174.700 0.188 0.000 1.117 56 T CA -0.695 61.465 62.100 0.100 0.000 1.006 56 T CB 1.862 70.775 68.868 0.074 0.000 1.191 56 T HN 0.320 nan 8.240 nan 0.000 0.508 57 V N -1.326 118.675 119.914 0.145 0.000 3.380 57 V HA 0.302 4.421 4.120 -0.001 0.000 0.268 57 V C 0.741 177.004 176.094 0.282 0.000 1.168 57 V CA 1.093 63.509 62.300 0.193 0.000 1.156 57 V CB -1.857 30.026 31.823 0.100 0.000 0.785 57 V HN 1.303 nan 8.190 nan 0.000 0.487 58 T N -4.247 110.381 114.554 0.125 0.000 2.853 58 T HA 0.559 4.909 4.350 -0.001 0.000 0.311 58 T C -3.439 171.036 174.700 -0.375 0.000 1.307 58 T CA -1.871 60.072 62.100 -0.261 0.000 1.019 58 T CB 1.655 70.419 68.868 -0.172 0.000 1.264 58 T HN 0.003 nan 8.240 nan 0.000 0.497 59 P HA 0.221 nan 4.420 nan 0.000 0.262 59 P C -0.014 177.164 177.300 -0.202 0.000 1.182 59 P CA 0.268 63.136 63.100 -0.388 0.000 0.761 59 P CB 0.240 31.689 31.700 -0.419 0.000 0.795 60 E N 1.234 121.365 120.200 -0.115 0.000 3.067 60 E HA 0.187 4.537 4.350 -0.001 0.000 0.188 60 E C -0.070 176.497 176.600 -0.055 0.000 0.964 60 E CA -0.350 56.007 56.400 -0.073 0.000 1.286 60 E CB 0.687 30.370 29.700 -0.028 0.000 1.051 60 E HN 0.396 nan 8.360 nan 0.000 0.465 61 A N 1.983 124.738 122.820 -0.109 0.000 2.477 61 A HA 0.256 4.576 4.320 -0.001 0.000 0.246 61 A C 0.755 178.319 177.584 -0.033 0.000 1.078 61 A CA -0.164 51.825 52.037 -0.080 0.000 0.770 61 A CB 0.053 18.933 19.000 -0.200 0.000 1.011 61 A HN 0.292 nan 8.150 nan 0.000 0.494 62 N N 1.758 120.493 118.700 0.059 0.000 2.562 62 N HA 0.265 5.005 4.740 -0.001 0.000 0.299 62 N C 0.676 176.287 175.510 0.168 0.000 1.344 62 N CA -0.151 52.953 53.050 0.090 0.000 0.914 62 N CB 0.083 38.614 38.487 0.073 0.000 1.101 62 N HN 0.497 nan 8.380 nan 0.000 0.527 63 M N -0.958 118.710 119.600 0.114 0.000 2.595 63 M HA 0.089 4.569 4.480 -0.001 0.000 0.248 63 M C -0.380 175.954 176.300 0.057 0.000 1.119 63 M CA 0.706 56.053 55.300 0.078 0.000 1.079 63 M CB 0.031 32.651 32.600 0.033 0.000 1.472 63 M HN 0.423 nan 8.290 nan 0.000 0.501 64 D N 0.425 120.873 120.400 0.079 0.000 2.538 64 D HA 0.196 4.835 4.640 -0.001 0.000 0.231 64 D C -0.256 176.087 176.300 0.073 0.000 1.229 64 D CA 0.214 54.253 54.000 0.065 0.000 0.828 64 D CB 0.532 41.375 40.800 0.071 0.000 1.035 64 D HN 0.377 nan 8.370 nan 0.000 0.495 65 Q N 0.005 119.868 119.800 0.105 0.000 2.501 65 Q HA 0.433 4.773 4.340 -0.001 0.000 0.288 65 Q C -0.729 175.345 176.000 0.123 0.000 1.051 65 Q CA -0.930 54.927 55.803 0.091 0.000 0.788 65 Q CB 2.366 31.160 28.738 0.093 0.000 1.469 65 Q HN -0.170 nan 8.270 nan 0.000 0.416 66 E N 0.479 120.723 120.200 0.074 0.000 2.244 66 E HA 0.501 4.851 4.350 -0.001 0.000 0.266 66 E C -1.149 175.396 176.600 -0.092 0.000 0.914 66 E CA -0.663 55.711 56.400 -0.043 0.000 0.794 66 E CB 2.199 31.815 29.700 -0.140 0.000 1.210 66 E HN 0.365 nan 8.360 nan 0.000 0.414 67 S N 1.794 117.336 115.700 -0.263 0.000 2.498 67 S HA 0.539 5.009 4.470 -0.001 0.000 0.324 67 S C -0.781 173.713 174.600 -0.176 0.000 1.071 67 S CA -0.559 57.580 58.200 -0.102 0.000 1.113 67 S CB -0.040 63.087 63.200 -0.122 0.000 0.976 67 S HN 0.231 nan 8.310 nan 0.000 0.462 68 F N 1.032 121.040 119.950 0.096 0.000 2.497 68 F HA 0.639 5.165 4.527 -0.001 0.000 0.331 68 F C 1.212 177.078 175.800 0.110 0.000 1.060 68 F CA -0.951 57.102 58.000 0.087 0.000 0.989 68 F CB 0.650 39.675 39.000 0.041 0.000 1.245 68 F HN 0.546 nan 8.300 nan 0.000 0.486 69 G N 0.256 109.212 108.800 0.261 0.000 2.378 69 G HA2 0.385 4.345 3.960 -0.001 0.000 0.255 69 G HA3 0.385 4.345 3.960 -0.001 0.000 0.255 69 G C 0.857 175.762 174.900 0.009 0.000 1.270 69 G CA -0.095 45.041 45.100 0.061 0.000 0.876 69 G HN 0.929 nan 8.290 nan 0.000 0.521 70 G N 2.429 111.151 108.800 -0.129 0.000 2.721 70 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.218 70 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.218 70 G C 2.119 177.000 174.900 -0.032 0.000 1.265 70 G CA 1.994 47.053 45.100 -0.069 0.000 0.796 70 G HN 1.142 nan 8.290 nan 0.000 0.620 71 A N 0.302 123.096 122.820 -0.044 0.000 1.927 71 A HA -0.130 4.190 4.320 -0.001 0.000 0.220 71 A C 2.687 180.245 177.584 -0.043 0.000 1.185 71 A CA 2.682 54.700 52.037 -0.031 0.000 0.639 71 A CB -0.865 18.125 19.000 -0.017 0.000 0.820 71 A HN 0.417 nan 8.150 nan 0.000 0.451 72 S N -1.301 114.385 115.700 -0.023 0.000 2.402 72 S HA -0.227 4.243 4.470 -0.001 0.000 0.233 72 S C 1.700 176.257 174.600 -0.071 0.000 1.030 72 S CA 1.597 59.783 58.200 -0.023 0.000 1.003 72 S CB -0.614 62.614 63.200 0.048 0.000 0.813 72 S HN 0.775 nan 8.310 nan 0.000 0.477 73 C N -0.004 119.254 119.300 -0.070 0.000 2.791 73 C HA 0.326 4.786 4.460 -0.001 0.000 0.288 73 C C 1.622 176.539 174.990 -0.121 0.000 1.271 73 C CA -1.520 57.429 59.018 -0.115 0.000 1.726 73 C CB -1.127 26.557 27.740 -0.094 0.000 2.145 73 C HN 0.703 nan 8.230 nan 0.000 0.572 74 c N 3.116 121.665 118.600 -0.085 0.000 2.610 74 c HA 0.287 4.857 4.570 -0.001 0.000 0.382 74 c C 1.962 175.927 174.090 -0.209 0.000 1.287 74 c CA -0.403 55.877 56.329 -0.082 0.000 1.640 74 c CB -1.698 40.822 42.510 0.016 0.000 2.335 74 c HN 0.651 nan 8.230 nan 0.000 0.577 75 L N 6.096 127.098 121.223 -0.370 0.000 2.021 75 L HA -0.121 4.219 4.340 -0.001 0.000 0.215 75 L C 1.964 178.508 176.870 -0.543 0.000 1.074 75 L CA 2.292 56.803 54.840 -0.549 0.000 0.760 75 L CB -0.786 40.824 42.059 -0.747 0.000 0.889 75 L HN 0.860 nan 8.230 nan 0.000 0.433 76 Y N -1.684 118.459 120.300 -0.261 0.000 2.224 76 Y HA -0.255 4.295 4.550 -0.001 0.000 0.289 76 Y C 2.667 178.342 175.900 -0.376 0.000 1.146 76 Y CA 1.183 59.053 58.100 -0.383 0.000 1.182 76 Y CB -1.127 36.979 38.460 -0.591 0.000 0.983 76 Y HN 0.298 nan 8.280 nan 0.000 0.524 77 c N -0.328 118.201 118.600 -0.118 0.000 2.450 77 c HA -0.066 4.503 4.570 -0.001 0.000 0.279 77 c C 2.606 176.522 174.090 -0.291 0.000 1.335 77 c CA 0.393 56.657 56.329 -0.109 0.000 1.749 77 c CB -0.728 41.769 42.510 -0.020 0.000 1.963 77 c HN 0.443 nan 8.230 nan 0.000 0.501 78 R N -0.153 120.144 120.500 -0.339 0.000 2.119 78 R HA -0.001 4.338 4.340 -0.001 0.000 0.222 78 R C 1.724 177.678 176.300 -0.576 0.000 1.088 78 R CA 0.945 56.780 56.100 -0.441 0.000 0.984 78 R CB -0.675 29.422 30.300 -0.338 0.000 0.884 78 R HN 0.477 nan 8.270 nan 0.000 0.447 79 C N 0.117 119.147 119.300 -0.449 0.000 2.626 79 C HA 0.129 4.589 4.460 -0.001 0.000 0.266 79 C C 0.111 174.943 174.990 -0.264 0.000 1.317 79 C CA -0.386 58.415 59.018 -0.363 0.000 1.716 79 C CB -1.315 26.234 27.740 -0.318 0.000 1.819 79 C HN 0.525 nan 8.230 nan 0.000 0.578 80 H N 0.620 119.600 119.070 -0.150 0.000 2.677 80 H HA -0.160 4.395 4.556 -0.001 0.000 0.321 80 H C -0.016 175.228 175.328 -0.140 0.000 1.171 80 H CA 1.558 57.538 56.048 -0.115 0.000 1.139 80 H CB -1.968 27.742 29.762 -0.087 0.000 1.515 80 H HN 0.659 nan 8.280 nan 0.000 0.423 81 I N -3.298 117.201 120.570 -0.118 0.000 3.322 81 I HA 0.521 4.690 4.170 -0.001 0.000 0.313 81 I C 0.423 176.361 176.117 -0.299 0.000 1.129 81 I CA -1.249 59.957 61.300 -0.157 0.000 0.963 81 I CB 1.927 39.827 38.000 -0.168 0.000 1.273 81 I HN -0.249 nan 8.210 nan 0.000 0.473 82 D N 0.276 120.530 120.400 -0.245 0.000 2.393 82 D HA 0.281 4.920 4.640 -0.001 0.000 0.246 82 D C -0.798 175.138 176.300 -0.607 0.000 1.275 82 D CA 0.197 54.049 54.000 -0.246 0.000 0.979 82 D CB 0.472 41.233 40.800 -0.064 0.000 1.101 82 D HN 0.526 nan 8.370 nan 0.000 0.505 83 H N -1.088 117.789 119.070 -0.322 0.000 2.670 83 H HA 0.342 4.897 4.556 -0.001 0.000 0.361 83 H C -1.582 173.495 175.328 -0.419 0.000 1.169 83 H CA -1.329 54.393 56.048 -0.544 0.000 1.198 83 H CB 0.988 30.489 29.762 -0.434 0.000 1.700 83 H HN 0.188 nan 8.280 nan 0.000 0.542 84 P HA 0.165 nan 4.420 nan 0.000 0.280 84 P C -0.550 176.693 177.300 -0.095 0.000 1.431 84 P CA -0.204 62.767 63.100 -0.215 0.000 1.058 84 P CB 0.704 32.253 31.700 -0.251 0.000 1.521 90 c N 4.777 122.920 118.600 -0.762 0.000 0.902 90 c HA -0.134 4.435 4.570 -0.001 0.000 0.531 90 c C 1.405 175.465 174.090 -0.051 0.000 1.238 90 c CA 1.033 57.220 56.329 -0.237 0.000 1.945 90 c CB -1.873 40.533 42.510 -0.175 0.000 3.465 90 c HN 0.674 nan 8.230 nan 0.000 0.583 91 D N 2.026 122.422 120.400 -0.006 0.000 2.403 91 D HA -0.123 4.516 4.640 -0.001 0.000 0.227 91 D C 1.339 177.657 176.300 0.030 0.000 0.995 91 D CA 0.922 54.936 54.000 0.023 0.000 0.928 91 D CB -0.063 40.756 40.800 0.032 0.000 0.887 91 D HN 0.706 nan 8.370 nan 0.000 0.529 92 L N -0.739 120.501 121.223 0.028 0.000 2.349 92 L HA 0.100 4.440 4.340 -0.001 0.000 0.200 92 L C 1.393 178.253 176.870 -0.016 0.000 1.064 92 L CA -0.370 54.485 54.840 0.025 0.000 0.821 92 L CB -0.370 41.716 42.059 0.045 0.000 1.027 92 L HN -0.170 nan 8.230 nan 0.000 0.476 93 K N 1.217 121.611 120.400 -0.011 0.000 2.513 93 K HA -0.058 4.262 4.320 -0.001 0.000 0.275 93 K C 1.033 177.616 176.600 -0.029 0.000 1.025 93 K CA 1.037 57.318 56.287 -0.011 0.000 1.125 93 K CB 0.071 32.598 32.500 0.045 0.000 0.843 93 K HN 0.400 nan 8.250 nan 0.000 0.486 94 G N 2.953 111.701 108.800 -0.087 0.000 2.205 94 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.261 94 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.261 94 G C -0.012 174.769 174.900 -0.199 0.000 0.980 94 G CA 0.726 45.760 45.100 -0.109 0.000 0.632 94 G HN 0.602 nan 8.290 nan 0.000 0.533 95 K N -1.220 119.038 120.400 -0.238 0.000 2.380 95 K HA 0.711 5.031 4.320 -0.001 0.000 0.243 95 K C -0.995 175.285 176.600 -0.534 0.000 1.071 95 K CA -0.857 55.294 56.287 -0.226 0.000 0.942 95 K CB 1.059 33.546 32.500 -0.022 0.000 1.324 95 K HN 0.096 nan 8.250 nan 0.000 0.517 96 Y N -0.088 120.248 120.300 0.058 0.000 2.373 96 Y HA 0.287 4.836 4.550 -0.001 0.000 0.336 96 Y C -0.487 175.480 175.900 0.111 0.000 0.979 96 Y CA -1.035 57.111 58.100 0.077 0.000 1.080 96 Y CB 1.768 40.254 38.460 0.042 0.000 1.190 96 Y HN 0.046 nan 8.280 nan 0.000 0.446 97 V N 3.427 123.509 119.914 0.281 0.000 2.427 97 V HA 0.367 4.487 4.120 -0.001 0.000 0.286 97 V C -0.484 175.824 176.094 0.356 0.000 1.034 97 V CA -0.913 61.578 62.300 0.318 0.000 0.893 97 V CB 1.334 33.353 31.823 0.327 0.000 0.982 97 V HN 0.621 nan 8.190 nan 0.000 0.452 98 Q N 3.894 123.903 119.800 0.348 0.000 2.303 98 Q HA 0.627 4.967 4.340 -0.001 0.000 0.257 98 Q C -0.798 175.385 176.000 0.306 0.000 0.941 98 Q CA 0.190 56.163 55.803 0.284 0.000 0.931 98 Q CB 1.540 30.399 28.738 0.202 0.000 1.215 98 Q HN 0.670 nan 8.270 nan 0.000 0.437 99 I N 4.512 125.153 120.570 0.118 0.000 2.474 99 I HA 0.408 4.578 4.170 -0.001 0.000 0.294 99 I C -2.216 173.722 176.117 -0.298 0.000 1.005 99 I CA -2.728 58.376 61.300 -0.327 0.000 1.113 99 I CB 2.173 39.932 38.000 -0.401 0.000 1.289 99 I HN 0.382 nan 8.210 nan 0.000 0.436 100 P HA 0.025 nan 4.420 nan 0.000 0.264 100 P C 0.590 177.785 177.300 -0.176 0.000 1.193 100 P CA 0.203 63.150 63.100 -0.255 0.000 0.763 100 P CB 0.516 32.031 31.700 -0.309 0.000 0.810 101 T N 1.472 116.001 114.554 -0.041 0.000 2.620 101 T HA -0.231 4.118 4.350 -0.001 0.000 0.267 101 T C 1.671 176.361 174.700 -0.017 0.000 1.044 101 T CA 2.545 64.642 62.100 -0.006 0.000 1.161 101 T CB -1.268 67.609 68.868 0.014 0.000 0.862 101 T HN 0.611 nan 8.240 nan 0.000 0.438 102 T N -1.285 113.266 114.554 -0.005 0.000 3.139 102 T HA -0.054 4.295 4.350 -0.001 0.000 0.267 102 T C 1.477 176.172 174.700 -0.009 0.000 1.164 102 T CA 0.837 62.945 62.100 0.014 0.000 1.075 102 T CB -0.872 68.031 68.868 0.059 0.000 0.904 102 T HN 0.494 nan 8.240 nan 0.000 0.540 103 C N 0.537 119.780 119.300 -0.095 0.000 3.657 103 C HA 0.725 5.184 4.460 -0.001 0.000 0.291 103 C C 2.266 177.153 174.990 -0.171 0.000 1.572 103 C CA -0.602 58.337 59.018 -0.131 0.000 1.818 103 C CB -0.722 26.879 27.740 -0.232 0.000 2.903 103 C HN 0.682 nan 8.230 nan 0.000 0.632 104 A N 1.815 124.578 122.820 -0.094 0.000 2.261 104 A HA -0.050 4.270 4.320 -0.001 0.000 0.208 104 A C 1.507 179.104 177.584 0.021 0.000 1.223 104 A CA 1.131 53.170 52.037 0.004 0.000 0.833 104 A CB -0.843 18.308 19.000 0.252 0.000 0.830 104 A HN 0.874 nan 8.150 nan 0.000 0.483 105 N N -1.653 117.040 118.700 -0.012 0.000 2.392 105 N HA 0.025 4.765 4.740 -0.001 0.000 0.177 105 N C 0.130 175.632 175.510 -0.014 0.000 1.066 105 N CA 0.648 53.703 53.050 0.008 0.000 0.895 105 N CB 0.165 38.661 38.487 0.015 0.000 0.988 105 N HN 0.135 nan 8.380 nan 0.000 0.457 106 D N -0.520 119.853 120.400 -0.045 0.000 2.656 106 D HA 0.292 4.932 4.640 -0.001 0.000 0.303 106 D C -2.134 174.125 176.300 -0.070 0.000 1.199 106 D CA -2.235 51.756 54.000 -0.015 0.000 0.797 106 D CB 1.054 41.878 40.800 0.039 0.000 1.170 106 D HN -0.091 nan 8.370 nan 0.000 0.509 107 P HA -0.132 nan 4.420 nan 0.000 0.215 107 P C 1.661 178.854 177.300 -0.178 0.000 1.157 107 P CA 0.553 63.434 63.100 -0.366 0.000 0.863 107 P CB 0.443 31.662 31.700 -0.803 0.000 0.787 108 V N -0.159 119.661 119.914 -0.156 0.000 2.392 108 V HA -0.192 3.927 4.120 -0.001 0.000 0.249 108 V C 2.497 178.568 176.094 -0.038 0.000 1.059 108 V CA 2.534 64.741 62.300 -0.154 0.000 1.051 108 V CB -1.810 29.839 31.823 -0.290 0.000 0.658 108 V HN 0.209 nan 8.190 nan 0.000 0.455 109 G N -1.367 107.506 108.800 0.122 0.000 2.396 109 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.214 109 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.214 109 G C 1.518 176.414 174.900 -0.007 0.000 1.166 109 G CA 0.662 45.872 45.100 0.184 0.000 0.793 109 G HN 0.443 nan 8.290 nan 0.000 0.533 110 F N 2.731 122.571 119.950 -0.184 0.000 2.065 110 F HA -0.226 4.300 4.527 -0.001 0.000 0.298 110 F C 3.138 178.697 175.800 -0.402 0.000 1.112 110 F CA 2.678 60.473 58.000 -0.341 0.000 1.212 110 F CB -0.615 38.099 39.000 -0.475 0.000 0.975 110 F HN 0.238 nan 8.300 nan 0.000 0.476 111 T N -0.728 113.722 114.554 -0.174 0.000 2.759 111 T HA -0.240 4.110 4.350 -0.001 0.000 0.269 111 T C 2.120 176.765 174.700 -0.092 0.000 1.042 111 T CA 1.865 63.895 62.100 -0.116 0.000 1.140 111 T CB -1.038 67.903 68.868 0.121 0.000 0.864 111 T HN 0.406 nan 8.240 nan 0.000 0.455 112 L N 0.100 121.272 121.223 -0.085 0.000 1.994 112 L HA 0.000 4.340 4.340 -0.001 0.000 0.208 112 L C 3.398 180.222 176.870 -0.077 0.000 1.071 112 L CA 1.690 56.508 54.840 -0.037 0.000 0.745 112 L CB -0.491 41.562 42.059 -0.009 0.000 0.892 112 L HN 0.184 nan 8.230 nan 0.000 0.431 113 R N -0.299 120.098 120.500 -0.171 0.000 2.120 113 R HA -0.040 4.299 4.340 -0.001 0.000 0.234 113 R C 0.350 176.516 176.300 -0.224 0.000 1.123 113 R CA 0.634 56.619 56.100 -0.191 0.000 0.975 113 R CB -0.028 30.126 30.300 -0.242 0.000 0.866 113 R HN 0.456 nan 8.270 nan 0.000 0.446 114 N N -0.369 118.098 118.700 -0.388 0.000 2.459 114 N HA 0.202 4.942 4.740 -0.001 0.000 0.288 114 N C -0.796 174.814 175.510 0.168 0.000 1.186 114 N CA -0.186 52.719 53.050 -0.242 0.000 0.917 114 N CB 1.968 40.003 38.487 -0.754 0.000 1.219 114 N HN -0.187 nan 8.380 nan 0.000 0.525 115 T N 0.221 114.955 114.554 0.301 0.000 2.855 115 T HA 0.344 4.694 4.350 -0.001 0.000 0.281 115 T C 0.034 174.927 174.700 0.321 0.000 1.007 115 T CA -0.538 61.740 62.100 0.296 0.000 1.009 115 T CB 1.670 70.630 68.868 0.153 0.000 0.983 115 T HN 0.065 nan 8.240 nan 0.000 0.455 116 V N 2.239 122.190 119.914 0.062 0.000 2.406 116 V HA 0.166 4.286 4.120 -0.001 0.000 0.272 116 V C 0.879 176.939 176.094 -0.058 0.000 1.043 116 V CA -0.942 61.251 62.300 -0.178 0.000 0.915 116 V CB 0.895 32.477 31.823 -0.402 0.000 0.988 116 V HN 1.145 nan 8.190 nan 0.000 0.466 117 C N 6.050 125.337 119.300 -0.022 0.000 2.648 117 C HA 0.073 4.532 4.460 -0.001 0.000 0.406 117 C C 2.294 177.267 174.990 -0.028 0.000 1.406 117 C CA 0.500 59.519 59.018 0.002 0.000 1.610 117 C CB -0.454 27.300 27.740 0.024 0.000 2.451 117 C HN 1.127 nan 8.230 nan 0.000 0.608 118 T N 2.923 117.467 114.554 -0.016 0.000 2.849 118 T HA -0.134 4.216 4.350 -0.001 0.000 0.270 118 T C 1.415 176.104 174.700 -0.018 0.000 1.066 118 T CA 1.998 64.085 62.100 -0.020 0.000 1.130 118 T CB -0.260 68.603 68.868 -0.009 0.000 0.864 118 T HN 0.616 nan 8.240 nan 0.000 0.481 119 V N 0.078 119.986 119.914 -0.009 0.000 2.379 119 V HA -0.022 4.097 4.120 -0.001 0.000 0.243 119 V C 3.100 179.189 176.094 -0.008 0.000 1.035 119 V CA 0.985 63.281 62.300 -0.005 0.000 1.035 119 V CB -0.862 30.963 31.823 0.003 0.000 0.673 119 V HN 0.588 nan 8.190 nan 0.000 0.457 120 C N 0.122 119.418 119.300 -0.007 0.000 2.489 120 C HA 0.281 4.741 4.460 -0.001 0.000 0.279 120 C C 2.325 177.297 174.990 -0.030 0.000 1.266 120 C CA 1.224 60.238 59.018 -0.007 0.000 1.707 120 C CB -0.602 27.144 27.740 0.011 0.000 2.059 120 C HN 0.913 nan 8.230 nan 0.000 0.481 121 G N -0.996 107.767 108.800 -0.062 0.000 2.195 121 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.224 121 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.224 121 G C 0.078 174.875 174.900 -0.172 0.000 0.990 121 G CA 0.228 45.263 45.100 -0.109 0.000 0.639 121 G HN 0.464 nan 8.290 nan 0.000 0.514 122 M N -0.455 119.084 119.600 -0.103 0.000 2.471 122 M HA 0.546 5.026 4.480 -0.001 0.000 0.309 122 M C -0.014 176.267 176.300 -0.033 0.000 1.186 122 M CA -0.809 54.450 55.300 -0.068 0.000 1.008 122 M CB 0.864 33.499 32.600 0.058 0.000 1.551 122 M HN 0.152 nan 8.290 nan 0.000 0.477 123 W N 1.581 122.993 121.300 0.188 0.000 2.303 123 W HA 0.202 4.862 4.660 -0.000 0.000 0.318 123 W C 0.224 176.894 176.519 0.252 0.000 1.362 123 W CA -0.224 57.270 57.345 0.248 0.000 1.234 123 W CB 0.026 29.721 29.460 0.391 0.000 1.248 123 W HN 0.374 nan 8.180 nan 0.000 0.546 124 K N 1.987 122.642 120.400 0.425 0.000 2.484 124 K HA 0.226 4.545 4.320 -0.001 0.000 0.280 124 K C 1.060 177.833 176.600 0.288 0.000 1.013 124 K CA 1.628 58.075 56.287 0.267 0.000 1.029 124 K CB 0.201 32.815 32.500 0.190 0.000 0.902 124 K HN 0.697 nan 8.250 nan 0.000 0.481 125 G N 2.771 111.647 108.800 0.127 0.000 2.205 125 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.261 125 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.261 125 G C -0.398 174.326 174.900 -0.294 0.000 0.980 125 G CA 0.348 45.388 45.100 -0.101 0.000 0.632 125 G HN 0.537 nan 8.290 nan 0.000 0.533 126 Y N -0.692 119.735 120.300 0.213 0.000 2.516 126 Y HA 0.501 5.051 4.550 -0.001 0.000 0.329 126 Y C 1.189 177.224 175.900 0.224 0.000 1.095 126 Y CA -0.256 57.977 58.100 0.222 0.000 1.213 126 Y CB 1.144 39.782 38.460 0.297 0.000 1.109 126 Y HN 1.005 nan 8.280 nan 0.000 0.630 127 G N -0.593 108.360 108.800 0.255 0.000 2.391 127 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.204 127 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.204 127 G C 0.332 175.318 174.900 0.143 0.000 1.012 127 G CA -0.427 44.790 45.100 0.196 0.000 0.651 127 G HN 0.629 nan 8.290 nan 0.000 0.494 128 C N 2.417 121.812 119.300 0.159 0.000 2.611 128 C HA 0.548 5.008 4.460 -0.001 0.000 0.416 128 C C 1.671 176.704 174.990 0.072 0.000 1.366 128 C CA 1.268 60.350 59.018 0.106 0.000 1.761 128 C CB -1.127 26.682 27.740 0.115 0.000 2.619 128 C HN 1.886 nan 8.230 nan 0.000 0.606 129 S N 0.000 115.731 115.700 0.052 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 129 S CA 0.000 58.223 58.200 0.038 0.000 1.107 129 S CB 0.000 63.219 63.200 0.031 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517