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_H 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 0.000 177.562 177.584 -0.037 0.000 1.274 9 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 9 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 10 N N 1.194 119.871 118.700 -0.038 0.000 2.396 10 N HA -0.034 4.706 4.740 -0.000 0.000 0.180 10 N C 1.529 176.977 175.510 -0.104 0.000 1.028 10 N CA 1.393 54.404 53.050 -0.064 0.000 0.893 10 N CB -0.171 38.281 38.487 -0.057 0.000 0.967 10 N HN 0.407 nan 8.380 nan 0.000 0.440 11 S N 0.159 115.810 115.700 -0.082 0.000 2.423 11 S HA -0.049 4.421 4.470 -0.000 0.000 0.231 11 S C 1.920 176.446 174.600 -0.123 0.000 1.014 11 S CA 1.029 59.178 58.200 -0.085 0.000 0.965 11 S CB -0.119 63.054 63.200 -0.044 0.000 0.785 11 S HN 0.412 nan 8.310 nan 0.000 0.495 12 T N 1.851 116.309 114.554 -0.161 0.000 2.812 12 T HA -0.027 4.323 4.350 -0.000 0.000 0.264 12 T C 1.974 176.441 174.700 -0.389 0.000 1.042 12 T CA 1.144 63.086 62.100 -0.263 0.000 1.140 12 T CB -0.353 68.357 68.868 -0.264 0.000 0.870 12 T HN 0.211 nan 8.240 nan 0.000 0.445 13 V N 1.826 121.523 119.914 -0.361 0.000 2.261 13 V HA -0.128 3.992 4.120 -0.000 0.000 0.246 13 V C 2.519 178.454 176.094 -0.265 0.000 1.047 13 V CA 1.542 63.570 62.300 -0.454 0.000 1.015 13 V CB -0.833 30.688 31.823 -0.503 0.000 0.642 13 V HN 0.413 nan 8.190 nan 0.000 0.446 14 L N 0.114 121.197 121.223 -0.232 0.000 2.083 14 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 14 L C 2.737 179.508 176.870 -0.165 0.000 1.083 14 L CA 1.759 56.470 54.840 -0.214 0.000 0.752 14 L CB -0.658 41.276 42.059 -0.207 0.000 0.899 14 L HN 0.406 nan 8.230 nan 0.000 0.433 15 S N -0.260 115.376 115.700 -0.105 0.000 2.356 15 S HA -0.183 4.287 4.470 -0.000 0.000 0.223 15 S C 2.010 176.693 174.600 0.137 0.000 1.032 15 S CA 1.089 59.291 58.200 0.004 0.000 1.005 15 S CB -0.332 62.911 63.200 0.072 0.000 0.867 15 S HN 0.323 nan 8.310 nan 0.000 0.449 16 F N 1.206 121.142 119.950 -0.023 0.000 2.015 16 F HA -0.303 4.224 4.527 -0.000 0.000 0.297 16 F C 2.894 178.674 175.800 -0.034 0.000 1.141 16 F CA 1.386 59.388 58.000 0.003 0.000 1.192 16 F CB -0.617 38.355 39.000 -0.046 0.000 0.957 16 F HN 0.363 nan 8.300 nan 0.000 0.491 17 C N 0.115 119.490 119.300 0.125 0.000 2.398 17 C HA -0.224 4.236 4.460 -0.000 0.000 0.276 17 C C 3.019 177.926 174.990 -0.139 0.000 1.222 17 C CA 0.938 59.939 59.018 -0.028 0.000 1.746 17 C CB -1.741 25.940 27.740 -0.099 0.000 2.039 17 C HN 0.606 nan 8.230 nan 0.000 0.470 18 A N -0.242 122.415 122.820 -0.272 0.000 1.986 18 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 18 A C 1.693 178.946 177.584 -0.552 0.000 1.171 18 A CA 1.655 53.401 52.037 -0.486 0.000 0.640 18 A CB -0.744 17.826 19.000 -0.717 0.000 0.811 18 A HN 0.664 nan 8.150 nan 0.000 0.451 19 F N -0.528 119.438 119.950 0.027 0.000 2.727 19 F HA 0.442 4.969 4.527 -0.000 0.000 0.302 19 F C 1.419 177.227 175.800 0.013 0.000 1.097 19 F CA -0.121 57.895 58.000 0.027 0.000 1.330 19 F CB 0.096 39.121 39.000 0.041 0.000 1.084 19 F HN 0.206 nan 8.300 nan 0.000 0.578 20 A N 0.524 123.396 122.820 0.087 0.000 2.366 20 A HA 0.329 4.649 4.320 -0.000 0.000 0.249 20 A C 1.377 178.988 177.584 0.045 0.000 1.084 20 A CA -0.001 52.063 52.037 0.046 0.000 0.794 20 A CB 0.408 19.410 19.000 0.004 0.000 1.034 20 A HN 0.230 nan 8.150 nan 0.000 0.491 21 V N -1.661 118.275 119.914 0.037 0.000 3.461 21 V HA 0.163 4.283 4.120 -0.000 0.000 0.267 21 V C 0.336 176.451 176.094 0.036 0.000 1.186 21 V CA 1.440 63.762 62.300 0.038 0.000 1.154 21 V CB -0.514 31.326 31.823 0.029 0.000 0.802 21 V HN 0.767 nan 8.190 nan 0.000 0.474 22 D N -0.030 120.389 120.400 0.032 0.000 2.411 22 D HA 0.282 4.922 4.640 -0.000 0.000 0.239 22 D C -2.362 173.954 176.300 0.027 0.000 1.307 22 D CA -1.150 52.876 54.000 0.043 0.000 0.930 22 D CB 2.202 43.023 40.800 0.035 0.000 1.395 22 D HN 0.045 nan 8.370 nan 0.000 0.536 23 P HA -0.142 nan 4.420 nan 0.000 0.214 23 P C 1.375 178.648 177.300 -0.046 0.000 1.163 23 P CA 1.776 64.832 63.100 -0.073 0.000 0.889 23 P CB 0.304 31.872 31.700 -0.220 0.000 0.790 24 A N -0.165 122.636 122.820 -0.031 0.000 1.927 24 A HA -0.306 4.014 4.320 -0.000 0.000 0.220 24 A C 2.299 179.926 177.584 0.071 0.000 1.185 24 A CA 2.364 54.419 52.037 0.031 0.000 0.639 24 A CB -1.341 17.719 19.000 0.100 0.000 0.820 24 A HN 0.164 nan 8.150 nan 0.000 0.451 25 K N -0.712 119.720 120.400 0.052 0.000 2.062 25 K HA 0.009 4.329 4.320 -0.000 0.000 0.205 25 K C 2.227 178.854 176.600 0.046 0.000 1.051 25 K CA 1.025 57.336 56.287 0.040 0.000 0.941 25 K CB -0.327 32.188 32.500 0.024 0.000 0.719 25 K HN 0.376 nan 8.250 nan 0.000 0.440 26 A N 0.596 123.445 122.820 0.047 0.000 1.883 26 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 26 A C 2.089 179.767 177.584 0.157 0.000 1.186 26 A CA 1.649 53.720 52.037 0.056 0.000 0.624 26 A CB -1.034 17.983 19.000 0.029 0.000 0.822 26 A HN 0.564 nan 8.150 nan 0.000 0.444 27 Y N 0.826 121.143 120.300 0.029 0.000 2.181 27 Y HA -0.170 4.380 4.550 0.000 0.000 0.288 27 Y C 2.228 178.213 175.900 0.141 0.000 1.146 27 Y CA 2.003 60.158 58.100 0.091 0.000 1.164 27 Y CB -0.336 38.123 38.460 -0.001 0.000 0.982 27 Y HN 0.324 nan 8.280 nan 0.000 0.515 28 K N -0.148 120.263 120.400 0.018 0.000 2.002 28 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 28 K C 1.803 178.354 176.600 -0.082 0.000 1.048 28 K CA 1.675 57.908 56.287 -0.090 0.000 0.930 28 K CB -0.285 32.200 32.500 -0.025 0.000 0.714 28 K HN 0.320 nan 8.250 nan 0.000 0.438 29 D N 0.105 120.498 120.400 -0.012 0.000 2.123 29 D HA -0.201 4.439 4.640 -0.000 0.000 0.196 29 D C 1.840 178.144 176.300 0.008 0.000 0.992 29 D CA 1.163 55.157 54.000 -0.010 0.000 0.833 29 D CB -0.306 40.495 40.800 0.002 0.000 0.954 29 D HN 0.216 nan 8.370 nan 0.000 0.455 30 Y N 1.926 122.192 120.300 -0.057 0.000 2.070 30 Y HA -0.213 4.337 4.550 0.000 0.000 0.280 30 Y C 2.298 178.139 175.900 -0.099 0.000 1.148 30 Y CA 1.410 59.502 58.100 -0.014 0.000 1.125 30 Y CB -0.679 37.828 38.460 0.080 0.000 0.975 30 Y HN -0.112 nan 8.280 nan 0.000 0.492 31 L N 0.146 121.122 121.223 -0.412 0.000 2.042 31 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 31 L C 2.855 179.527 176.870 -0.330 0.000 1.076 31 L CA 1.274 55.810 54.840 -0.507 0.000 0.749 31 L CB -1.209 40.579 42.059 -0.452 0.000 0.893 31 L HN 0.413 nan 8.230 nan 0.000 0.432 32 A N -0.638 122.051 122.820 -0.219 0.000 1.948 32 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 32 A C 2.255 179.754 177.584 -0.142 0.000 1.177 32 A CA 2.103 54.053 52.037 -0.146 0.000 0.636 32 A CB -0.564 18.378 19.000 -0.097 0.000 0.815 32 A HN 0.403 nan 8.150 nan 0.000 0.449 33 S N -1.262 114.340 115.700 -0.163 0.000 2.754 33 S HA 0.368 4.838 4.470 -0.000 0.000 0.223 33 S C 1.294 175.792 174.600 -0.169 0.000 0.951 33 S CA 0.781 58.902 58.200 -0.131 0.000 0.954 33 S CB -0.312 62.840 63.200 -0.081 0.000 0.780 33 S HN 1.618 nan 8.310 nan 0.000 0.509 34 G N 1.152 109.821 108.800 -0.219 0.000 2.157 34 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.248 34 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.248 34 G C 0.367 175.086 174.900 -0.300 0.000 0.979 34 G CA -0.345 44.633 45.100 -0.204 0.000 0.650 34 G HN 0.819 nan 8.290 nan 0.000 0.529 35 G N -0.549 107.894 108.800 -0.595 0.000 2.559 35 G HA2 0.408 4.368 3.960 -0.000 0.000 0.235 35 G HA3 0.408 4.368 3.960 -0.000 0.000 0.235 35 G C 0.179 174.779 174.900 -0.500 0.000 1.266 35 G CA 0.582 45.076 45.100 -1.010 0.000 0.847 35 G HN 0.656 nan 8.290 nan 0.000 0.583 36 Q N 1.391 121.150 119.800 -0.068 0.000 2.286 36 Q HA 0.255 4.595 4.340 -0.000 0.000 0.257 36 Q C -2.103 174.050 176.000 0.254 0.000 0.941 36 Q CA -1.494 54.361 55.803 0.088 0.000 0.912 36 Q CB 0.977 29.788 28.738 0.121 0.000 1.192 36 Q HN 0.244 nan 8.270 nan 0.000 0.410 37 P HA -0.019 nan 4.420 nan 0.000 0.268 37 P C -0.738 176.711 177.300 0.248 0.000 1.208 37 P CA 0.220 63.474 63.100 0.257 0.000 0.777 37 P CB 0.461 32.239 31.700 0.130 0.000 0.875 38 I N 1.597 122.326 120.570 0.265 0.000 2.598 38 I HA 0.035 4.205 4.170 -0.000 0.000 0.284 38 I C 1.386 177.522 176.117 0.031 0.000 1.140 38 I CA 0.446 61.788 61.300 0.070 0.000 1.420 38 I CB 0.203 38.136 38.000 -0.112 0.000 1.387 38 I HN 0.448 nan 8.210 nan 0.000 0.553 39 T N 1.892 116.461 114.554 0.024 0.000 2.892 39 T HA 0.373 4.723 4.350 -0.000 0.000 0.280 39 T C 0.378 175.090 174.700 0.019 0.000 1.004 39 T CA -0.726 61.391 62.100 0.028 0.000 0.950 39 T CB 0.928 69.818 68.868 0.038 0.000 1.309 39 T HN 0.590 nan 8.240 nan 0.000 0.592 40 N N -0.956 117.769 118.700 0.042 0.000 2.814 40 N HA -0.123 4.617 4.740 -0.000 0.000 0.247 40 N C -0.910 174.637 175.510 0.061 0.000 1.089 40 N CA 0.114 53.191 53.050 0.045 0.000 0.682 40 N CB -2.269 36.231 38.487 0.021 0.000 0.970 40 N HN 0.772 nan 8.380 nan 0.000 0.554 41 C N 0.025 119.394 119.300 0.115 0.000 2.366 41 C HA 0.726 5.186 4.460 -0.000 0.000 0.345 41 C C 1.199 176.330 174.990 0.235 0.000 1.209 41 C CA -1.142 57.984 59.018 0.180 0.000 2.050 41 C CB 1.244 29.110 27.740 0.211 0.000 2.359 41 C HN 0.304 nan 8.230 nan 0.000 0.527 42 V N 1.240 121.271 119.914 0.194 0.000 2.509 42 V HA 0.558 4.678 4.120 -0.000 0.000 0.284 42 V C -0.402 175.705 176.094 0.021 0.000 1.047 42 V CA -0.461 61.899 62.300 0.100 0.000 0.952 42 V CB 0.619 32.481 31.823 0.066 0.000 0.988 42 V HN 0.875 nan 8.190 nan 0.000 0.469 43 K N 5.767 126.086 120.400 -0.135 0.000 2.156 43 K HA 0.774 5.094 4.320 -0.000 0.000 0.254 43 K C -0.710 175.806 176.600 -0.140 0.000 0.950 43 K CA -0.831 55.257 56.287 -0.332 0.000 0.849 43 K CB 1.813 34.029 32.500 -0.474 0.000 1.100 43 K HN 0.754 nan 8.250 nan 0.000 0.434 44 M N 1.689 121.220 119.600 -0.114 0.000 2.644 44 M HA 0.373 4.853 4.480 -0.000 0.000 0.304 44 M C -0.793 175.459 176.300 -0.080 0.000 1.215 44 M CA -1.329 53.944 55.300 -0.045 0.000 0.871 44 M CB 0.750 33.375 32.600 0.042 0.000 1.740 44 M HN 0.433 nan 8.290 nan 0.000 0.464 45 L N 1.730 122.911 121.223 -0.070 0.000 2.319 45 L HA 0.372 4.712 4.340 -0.000 0.000 0.280 45 L C -0.847 175.972 176.870 -0.085 0.000 1.099 45 L CA 0.040 54.836 54.840 -0.072 0.000 0.828 45 L CB 0.767 42.788 42.059 -0.062 0.000 1.150 45 L HN 0.907 nan 8.230 nan 0.000 0.442 46 C N 4.715 123.973 119.300 -0.070 0.000 2.265 46 C HA 0.484 4.944 4.460 -0.000 0.000 0.332 46 C C 1.018 175.980 174.990 -0.047 0.000 1.248 46 C CA -0.278 58.700 59.018 -0.066 0.000 1.727 46 C CB -0.440 27.277 27.740 -0.038 0.000 2.348 46 C HN 0.930 nan 8.230 nan 0.000 0.519 47 T N 3.128 117.641 114.554 -0.068 0.000 3.842 47 T HA 0.303 4.653 4.350 -0.000 0.000 0.267 47 T C -0.048 174.650 174.700 -0.004 0.000 1.173 47 T CA 0.266 62.311 62.100 -0.092 0.000 1.142 47 T CB -0.949 67.846 68.868 -0.123 0.000 1.191 47 T HN 1.006 nan 8.240 nan 0.000 0.895 48 H N -0.365 118.686 119.070 -0.031 0.000 4.335 48 H HA -0.142 4.414 4.556 0.000 0.000 0.315 48 H C -0.150 175.166 175.328 -0.020 0.000 0.749 48 H CA -0.165 55.869 56.048 -0.022 0.000 0.894 48 H CB -1.033 28.717 29.762 -0.019 0.000 1.190 48 H HN 0.799 nan 8.280 nan 0.000 0.331 49 T N 2.560 117.165 114.554 0.085 0.000 2.076 49 T HA -0.151 4.199 4.350 -0.000 0.000 0.264 49 T C 1.237 175.956 174.700 0.031 0.000 1.051 49 T CA 1.064 63.184 62.100 0.032 0.000 2.020 49 T CB 0.019 68.883 68.868 -0.006 0.000 1.024 49 T HN 0.658 nan 8.240 nan 0.000 0.392 50 G N 2.595 111.411 108.800 0.027 0.000 2.588 50 G HA2 0.404 4.364 3.960 -0.000 0.000 0.281 50 G HA3 0.404 4.364 3.960 -0.000 0.000 0.281 50 G C 1.289 176.202 174.900 0.021 0.000 1.236 50 G CA -0.199 44.913 45.100 0.019 0.000 0.969 50 G HN 0.799 nan 8.290 nan 0.000 0.504 51 T N -3.495 111.070 114.554 0.017 0.000 3.007 51 T HA 0.219 4.569 4.350 -0.000 0.000 0.270 51 T C 1.930 176.646 174.700 0.027 0.000 1.107 51 T CA 1.256 63.366 62.100 0.017 0.000 1.118 51 T CB -0.150 68.724 68.868 0.009 0.000 0.889 51 T HN 2.138 nan 8.240 nan 0.000 0.506 52 G N 0.743 109.566 108.800 0.038 0.000 2.176 52 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.253 52 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.253 52 G C -0.045 174.887 174.900 0.053 0.000 0.979 52 G CA 0.028 45.164 45.100 0.061 0.000 0.641 52 G HN 0.674 nan 8.290 nan 0.000 0.530 53 Q N -0.164 119.645 119.800 0.014 0.000 2.395 53 Q HA 0.484 4.824 4.340 -0.000 0.000 0.271 53 Q C 1.828 177.782 176.000 -0.077 0.000 1.026 53 Q CA 0.236 56.013 55.803 -0.044 0.000 0.900 53 Q CB 0.891 29.601 28.738 -0.047 0.000 1.266 53 Q HN 0.583 nan 8.270 nan 0.000 0.430 54 A N 3.845 126.493 122.820 -0.287 0.000 1.883 54 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 54 A C 0.898 178.387 177.584 -0.160 0.000 1.186 54 A CA 1.234 52.976 52.037 -0.492 0.000 0.624 54 A CB 0.058 18.096 19.000 -1.603 0.000 0.822 54 A HN 0.685 nan 8.150 nan 0.000 0.444 55 I N 0.217 120.694 120.570 -0.156 0.000 2.478 55 I HA 0.384 4.554 4.170 -0.000 0.000 0.287 55 I C -0.423 175.704 176.117 0.018 0.000 1.042 55 I CA -0.344 60.946 61.300 -0.017 0.000 1.067 55 I CB 2.300 40.276 38.000 -0.041 0.000 1.233 55 I HN 0.280 nan 8.210 nan 0.000 0.431 56 T N 1.153 115.766 114.554 0.098 0.000 2.865 56 T HA 0.362 4.712 4.350 -0.000 0.000 0.294 56 T C 0.631 175.459 174.700 0.213 0.000 1.119 56 T CA -0.645 61.522 62.100 0.111 0.000 1.007 56 T CB 1.932 70.852 68.868 0.086 0.000 1.225 56 T HN 0.332 nan 8.240 nan 0.000 0.515 57 V N -1.384 118.630 119.914 0.167 0.000 3.573 57 V HA 0.347 4.467 4.120 -0.000 0.000 0.270 57 V C 0.549 176.809 176.094 0.277 0.000 1.221 57 V CA 0.844 63.276 62.300 0.220 0.000 1.163 57 V CB -1.816 30.074 31.823 0.111 0.000 0.847 57 V HN 1.269 nan 8.190 nan 0.000 0.468 58 T N -3.708 110.900 114.554 0.090 0.000 2.889 58 T HA 0.541 4.891 4.350 -0.000 0.000 0.315 58 T C -3.398 171.049 174.700 -0.422 0.000 1.291 58 T CA -1.794 60.087 62.100 -0.364 0.000 1.028 58 T CB 1.652 70.404 68.868 -0.193 0.000 1.235 58 T HN -0.007 nan 8.240 nan 0.000 0.491 59 P HA 0.180 nan 4.420 nan 0.000 0.263 59 P C 0.070 177.298 177.300 -0.120 0.000 1.175 59 P CA 0.342 63.260 63.100 -0.302 0.000 0.761 59 P CB 0.270 31.795 31.700 -0.291 0.000 0.794 60 E N 0.947 121.135 120.200 -0.020 0.000 3.067 60 E HA 0.197 4.547 4.350 -0.000 0.000 0.188 60 E C -0.086 176.534 176.600 0.034 0.000 0.964 60 E CA -0.354 56.049 56.400 0.005 0.000 1.286 60 E CB 0.584 30.294 29.700 0.016 0.000 1.051 60 E HN 0.417 nan 8.360 nan 0.000 0.465 61 A N 0.997 123.839 122.820 0.037 0.000 2.531 61 A HA 0.148 4.468 4.320 -0.000 0.000 0.236 61 A C 0.550 178.161 177.584 0.045 0.000 1.062 61 A CA 0.228 52.297 52.037 0.054 0.000 0.760 61 A CB 0.122 19.146 19.000 0.040 0.000 0.995 61 A HN 0.204 nan 8.150 nan 0.000 0.501 62 N N 0.540 119.275 118.700 0.058 0.000 2.418 62 N HA 0.225 4.965 4.740 -0.000 0.000 0.283 62 N C 0.736 176.270 175.510 0.040 0.000 1.267 62 N CA -0.889 52.191 53.050 0.049 0.000 0.975 62 N CB 0.150 38.675 38.487 0.064 0.000 1.167 62 N HN 0.568 nan 8.380 nan 0.000 0.581 63 M N 0.696 120.317 119.600 0.033 0.000 2.682 63 M HA 0.017 4.496 4.480 -0.000 0.000 0.235 63 M C -0.146 176.173 176.300 0.032 0.000 1.114 63 M CA 1.046 56.361 55.300 0.027 0.000 1.053 63 M CB -0.849 31.762 32.600 0.018 0.000 1.599 63 M HN 0.434 nan 8.290 nan 0.000 0.520 64 D N -0.573 119.854 120.400 0.045 0.000 2.474 64 D HA 0.157 4.797 4.640 -0.000 0.000 0.213 64 D C 0.534 176.865 176.300 0.052 0.000 1.120 64 D CA 0.288 54.319 54.000 0.051 0.000 0.836 64 D CB 0.861 41.702 40.800 0.068 0.000 1.019 64 D HN 0.367 nan 8.370 nan 0.000 0.507 65 Q N 0.082 119.916 119.800 0.056 0.000 2.814 65 Q HA 0.612 4.952 4.340 -0.000 0.000 0.283 65 Q C -0.474 175.558 176.000 0.054 0.000 1.071 65 Q CA -0.810 55.031 55.803 0.063 0.000 0.849 65 Q CB 2.201 30.999 28.738 0.101 0.000 1.437 65 Q HN -0.145 nan 8.270 nan 0.000 0.492 66 E N 0.085 120.336 120.200 0.085 0.000 2.340 66 E HA 0.420 4.770 4.350 -0.000 0.000 0.273 66 E C -1.423 175.208 176.600 0.052 0.000 0.891 66 E CA -0.593 55.814 56.400 0.010 0.000 0.757 66 E CB 2.348 32.029 29.700 -0.031 0.000 1.231 66 E HN 0.311 nan 8.360 nan 0.000 0.439 67 S N 2.031 117.687 115.700 -0.073 0.000 2.420 67 S HA 0.425 4.895 4.470 -0.000 0.000 0.313 67 S C -0.858 173.704 174.600 -0.064 0.000 1.079 67 S CA -0.552 57.673 58.200 0.042 0.000 1.104 67 S CB -0.046 63.179 63.200 0.042 0.000 0.969 67 S HN 0.239 nan 8.310 nan 0.000 0.471 68 F N 1.245 121.268 119.950 0.121 0.000 2.432 68 F HA 0.576 5.103 4.527 -0.000 0.000 0.329 68 F C 1.216 177.086 175.800 0.117 0.000 1.076 68 F CA -0.905 57.156 58.000 0.101 0.000 1.018 68 F CB 0.763 39.800 39.000 0.063 0.000 1.201 68 F HN 0.566 nan 8.300 nan 0.000 0.489 69 G N 0.842 109.782 108.800 0.233 0.000 2.361 69 G HA2 0.378 4.338 3.960 -0.000 0.000 0.260 69 G HA3 0.378 4.338 3.960 -0.000 0.000 0.260 69 G C 0.875 175.801 174.900 0.042 0.000 1.261 69 G CA -0.064 45.070 45.100 0.056 0.000 0.897 69 G HN 0.949 nan 8.290 nan 0.000 0.499 70 G N 2.888 111.656 108.800 -0.053 0.000 2.812 70 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.218 70 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.218 70 G C 2.135 177.047 174.900 0.020 0.000 1.287 70 G CA 2.050 47.149 45.100 -0.001 0.000 0.796 70 G HN 1.204 nan 8.290 nan 0.000 0.649 71 A N -0.050 122.766 122.820 -0.007 0.000 1.940 71 A HA -0.201 4.119 4.320 -0.000 0.000 0.221 71 A C 2.655 180.248 177.584 0.016 0.000 1.190 71 A CA 2.968 55.015 52.037 0.017 0.000 0.647 71 A CB -1.161 17.844 19.000 0.008 0.000 0.821 71 A HN 0.676 nan 8.150 nan 0.000 0.457 72 S N -1.885 113.828 115.700 0.021 0.000 2.423 72 S HA -0.222 4.248 4.470 -0.000 0.000 0.238 72 S C 1.723 176.327 174.600 0.008 0.000 1.028 72 S CA 1.768 59.986 58.200 0.029 0.000 1.000 72 S CB -0.671 62.577 63.200 0.079 0.000 0.797 72 S HN 0.724 nan 8.310 nan 0.000 0.487 73 C N -0.086 119.224 119.300 0.017 0.000 2.487 73 C HA 0.366 4.826 4.460 -0.000 0.000 0.311 73 C C 1.700 176.678 174.990 -0.020 0.000 1.367 73 C CA -0.857 58.153 59.018 -0.014 0.000 1.865 73 C CB -1.342 26.406 27.740 0.012 0.000 2.277 73 C HN 0.764 nan 8.230 nan 0.000 0.521 74 c N 4.025 122.646 118.600 0.035 0.000 2.421 74 c HA 0.074 4.644 4.570 -0.000 0.000 0.401 74 c C 1.994 176.080 174.090 -0.006 0.000 1.493 74 c CA -0.113 56.264 56.329 0.081 0.000 1.416 74 c CB -1.682 40.923 42.510 0.157 0.000 2.451 74 c HN 0.635 nan 8.230 nan 0.000 0.624 75 L N 5.931 127.084 121.223 -0.118 0.000 2.081 75 L HA -0.059 4.281 4.340 -0.000 0.000 0.212 75 L C 1.836 178.468 176.870 -0.396 0.000 1.080 75 L CA 2.116 56.751 54.840 -0.342 0.000 0.754 75 L CB -0.872 40.884 42.059 -0.505 0.000 0.893 75 L HN 0.860 nan 8.230 nan 0.000 0.433 76 Y N -1.725 118.510 120.300 -0.109 0.000 2.293 76 Y HA -0.182 4.368 4.550 -0.000 0.000 0.291 76 Y C 2.659 178.450 175.900 -0.180 0.000 1.137 76 Y CA 1.318 59.296 58.100 -0.203 0.000 1.202 76 Y CB -1.021 37.258 38.460 -0.301 0.000 0.990 76 Y HN 0.263 nan 8.280 nan 0.000 0.537 77 c N -0.528 118.135 118.600 0.105 0.000 2.446 77 c HA -0.041 4.529 4.570 -0.000 0.000 0.279 77 c C 2.581 176.564 174.090 -0.177 0.000 1.366 77 c CA 0.361 56.735 56.329 0.074 0.000 1.763 77 c CB -0.640 41.957 42.510 0.145 0.000 1.929 77 c HN 0.428 nan 8.230 nan 0.000 0.509 78 R N -0.070 120.287 120.500 -0.238 0.000 2.161 78 R HA 0.013 4.353 4.340 -0.000 0.000 0.213 78 R C 1.642 177.635 176.300 -0.512 0.000 1.055 78 R CA 0.904 56.786 56.100 -0.363 0.000 0.996 78 R CB -0.636 29.499 30.300 -0.275 0.000 0.901 78 R HN 0.478 nan 8.270 nan 0.000 0.456 79 C N 0.173 119.227 119.300 -0.410 0.000 2.697 79 C HA 0.147 4.607 4.460 -0.000 0.000 0.267 79 C C 0.151 174.996 174.990 -0.241 0.000 1.278 79 C CA -0.442 58.366 59.018 -0.350 0.000 1.708 79 C CB -1.327 26.212 27.740 -0.335 0.000 1.860 79 C HN 0.525 nan 8.230 nan 0.000 0.589 80 H N 0.633 119.646 119.070 -0.096 0.000 2.692 80 H HA -0.176 4.380 4.556 0.000 0.000 0.316 80 H C -0.076 175.210 175.328 -0.070 0.000 1.176 80 H CA 1.557 57.572 56.048 -0.056 0.000 1.142 80 H CB -1.941 27.794 29.762 -0.045 0.000 1.475 80 H HN 0.699 nan 8.280 nan 0.000 0.423 81 I N -3.062 117.488 120.570 -0.032 0.000 2.969 81 I HA 0.510 4.680 4.170 -0.000 0.000 0.307 81 I C 0.291 176.312 176.117 -0.160 0.000 1.149 81 I CA -1.219 60.048 61.300 -0.056 0.000 1.008 81 I CB 2.202 40.155 38.000 -0.078 0.000 1.232 81 I HN -0.298 nan 8.210 nan 0.000 0.435 82 D N 1.445 121.785 120.400 -0.100 0.000 2.349 82 D HA 0.189 4.829 4.640 -0.000 0.000 0.239 82 D C -0.534 175.494 176.300 -0.453 0.000 1.315 82 D CA 0.548 54.470 54.000 -0.130 0.000 0.937 82 D CB 0.227 41.036 40.800 0.015 0.000 1.133 82 D HN 0.586 nan 8.370 nan 0.000 0.489 83 H N -1.302 117.604 119.070 -0.275 0.000 2.710 83 H HA 0.308 4.864 4.556 -0.000 0.000 0.361 83 H C -1.264 173.730 175.328 -0.557 0.000 1.175 83 H CA -1.195 54.521 56.048 -0.554 0.000 1.206 83 H CB 0.695 30.110 29.762 -0.578 0.000 1.750 83 H HN 0.161 nan 8.280 nan 0.000 0.553 84 P HA 0.012 nan 4.420 nan 0.000 0.209 84 P C -0.318 176.818 177.300 -0.272 0.000 1.185 84 P CA 0.109 63.003 63.100 -0.344 0.000 0.902 84 P CB 0.278 31.774 31.700 -0.340 0.000 0.750 90 c N 3.134 121.541 118.600 -0.322 0.000 2.132 90 c HA -0.191 4.379 4.570 -0.000 0.000 0.239 90 c C 1.131 175.211 174.090 -0.016 0.000 1.375 90 c CA 0.824 57.111 56.329 -0.071 0.000 2.597 90 c CB -2.347 40.161 42.510 -0.003 0.000 1.989 90 c HN 0.789 nan 8.230 nan 0.000 0.221 91 D N 1.097 121.496 120.400 -0.002 0.000 2.368 91 D HA -0.003 4.637 4.640 -0.000 0.000 0.250 91 D C 1.148 177.464 176.300 0.026 0.000 1.142 91 D CA 0.571 54.577 54.000 0.010 0.000 0.925 91 D CB -0.030 40.776 40.800 0.009 0.000 0.896 91 D HN 0.708 nan 8.370 nan 0.000 0.525 92 L N -1.079 120.164 121.223 0.034 0.000 2.547 92 L HA 0.148 4.488 4.340 -0.000 0.000 0.218 92 L C 1.299 178.166 176.870 -0.006 0.000 1.048 92 L CA -0.526 54.339 54.840 0.041 0.000 0.859 92 L CB -0.101 42.005 42.059 0.080 0.000 1.128 92 L HN -0.111 nan 8.230 nan 0.000 0.483 93 K N 1.050 121.447 120.400 -0.004 0.000 2.524 93 K HA 0.075 4.395 4.320 -0.000 0.000 0.279 93 K C 1.126 177.687 176.600 -0.065 0.000 0.993 93 K CA 1.083 57.352 56.287 -0.029 0.000 1.030 93 K CB 0.358 32.853 32.500 -0.008 0.000 0.891 93 K HN 0.290 nan 8.250 nan 0.000 0.488 94 G N 2.890 111.623 108.800 -0.111 0.000 2.245 94 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.264 94 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.264 94 G C 0.024 174.791 174.900 -0.222 0.000 0.985 94 G CA 0.880 45.900 45.100 -0.133 0.000 0.625 94 G HN 0.612 nan 8.290 nan 0.000 0.536 95 K N -1.174 119.088 120.400 -0.229 0.000 2.450 95 K HA 0.708 5.028 4.320 -0.000 0.000 0.248 95 K C -0.939 175.379 176.600 -0.471 0.000 1.056 95 K CA -0.878 55.283 56.287 -0.209 0.000 0.974 95 K CB 0.912 33.406 32.500 -0.011 0.000 1.334 95 K HN 0.106 nan 8.250 nan 0.000 0.516 96 Y N -0.176 120.163 120.300 0.065 0.000 2.361 96 Y HA 0.311 4.861 4.550 -0.000 0.000 0.337 96 Y C -0.575 175.399 175.900 0.123 0.000 0.965 96 Y CA -1.042 57.112 58.100 0.090 0.000 1.091 96 Y CB 1.681 40.179 38.460 0.063 0.000 1.182 96 Y HN 0.042 nan 8.280 nan 0.000 0.450 97 V N 3.879 123.971 119.914 0.296 0.000 2.370 97 V HA 0.311 4.431 4.120 -0.000 0.000 0.279 97 V C -0.492 175.832 176.094 0.384 0.000 1.029 97 V CA -0.855 61.642 62.300 0.329 0.000 0.870 97 V CB 1.253 33.283 31.823 0.345 0.000 0.984 97 V HN 0.641 nan 8.190 nan 0.000 0.451 98 Q N 4.473 124.491 119.800 0.363 0.000 2.294 98 Q HA 0.607 4.947 4.340 -0.000 0.000 0.257 98 Q C -0.727 175.520 176.000 0.412 0.000 0.955 98 Q CA 0.337 56.341 55.803 0.335 0.000 0.936 98 Q CB 1.325 30.204 28.738 0.235 0.000 1.188 98 Q HN 0.635 nan 8.270 nan 0.000 0.420 99 I N 4.311 125.014 120.570 0.222 0.000 2.545 99 I HA 0.404 4.574 4.170 -0.000 0.000 0.292 99 I C -2.296 173.715 176.117 -0.176 0.000 1.040 99 I CA -2.789 58.411 61.300 -0.167 0.000 1.068 99 I CB 2.381 40.135 38.000 -0.411 0.000 1.251 99 I HN 0.356 nan 8.210 nan 0.000 0.424 100 P HA 0.030 nan 4.420 nan 0.000 0.264 100 P C 0.594 177.808 177.300 -0.143 0.000 1.193 100 P CA 0.224 63.221 63.100 -0.170 0.000 0.763 100 P CB 0.524 32.113 31.700 -0.186 0.000 0.810 101 T N 0.636 115.172 114.554 -0.030 0.000 2.778 101 T HA -0.154 4.196 4.350 -0.000 0.000 0.269 101 T C 1.443 176.132 174.700 -0.019 0.000 1.050 101 T CA 2.238 64.337 62.100 -0.001 0.000 1.137 101 T CB -0.840 68.039 68.868 0.019 0.000 0.860 101 T HN 0.569 nan 8.240 nan 0.000 0.468 102 T N -1.903 112.637 114.554 -0.024 0.000 3.169 102 T HA 0.130 4.480 4.350 -0.000 0.000 0.250 102 T C 1.465 176.141 174.700 -0.039 0.000 1.111 102 T CA -0.069 62.023 62.100 -0.012 0.000 1.010 102 T CB -0.607 68.274 68.868 0.021 0.000 0.984 102 T HN 0.422 nan 8.240 nan 0.000 0.537 103 C N 0.543 119.763 119.300 -0.132 0.000 3.559 103 C HA 0.671 5.131 4.460 -0.000 0.000 0.314 103 C C 2.473 177.301 174.990 -0.269 0.000 1.419 103 C CA -0.331 58.569 59.018 -0.197 0.000 1.775 103 C CB -0.633 26.883 27.740 -0.374 0.000 2.430 103 C HN 0.677 nan 8.230 nan 0.000 0.686 104 A N 2.124 124.813 122.820 -0.219 0.000 2.263 104 A HA -0.105 4.215 4.320 -0.000 0.000 0.205 104 A C 1.456 178.977 177.584 -0.106 0.000 1.226 104 A CA 1.206 53.133 52.037 -0.183 0.000 0.810 104 A CB -1.066 17.964 19.000 0.050 0.000 0.784 104 A HN 0.904 nan 8.150 nan 0.000 0.486 105 N N -1.751 116.901 118.700 -0.080 0.000 2.336 105 N HA 0.040 4.780 4.740 -0.000 0.000 0.189 105 N C 0.043 175.528 175.510 -0.042 0.000 1.113 105 N CA 0.543 53.574 53.050 -0.032 0.000 0.858 105 N CB 0.183 38.666 38.487 -0.008 0.000 0.970 105 N HN 0.160 nan 8.380 nan 0.000 0.471 106 D N -0.436 119.911 120.400 -0.088 0.000 2.968 106 D HA 0.267 4.907 4.640 -0.000 0.000 0.301 106 D C -2.056 174.185 176.300 -0.098 0.000 1.226 106 D CA -2.118 51.859 54.000 -0.039 0.000 0.746 106 D CB 0.904 41.721 40.800 0.029 0.000 1.278 106 D HN -0.132 nan 8.370 nan 0.000 0.544 107 P HA -0.218 nan 4.420 nan 0.000 0.216 107 P C 1.612 178.826 177.300 -0.144 0.000 1.157 107 P CA 0.907 63.772 63.100 -0.392 0.000 0.880 107 P CB 0.394 31.679 31.700 -0.691 0.000 0.791 108 V N -0.218 119.642 119.914 -0.091 0.000 2.233 108 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 108 V C 2.619 178.743 176.094 0.049 0.000 1.050 108 V CA 2.602 64.867 62.300 -0.059 0.000 1.010 108 V CB -1.991 29.723 31.823 -0.182 0.000 0.637 108 V HN 0.191 nan 8.190 nan 0.000 0.444 109 G N -1.043 107.876 108.800 0.198 0.000 2.440 109 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.218 109 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.218 109 G C 1.566 176.489 174.900 0.038 0.000 1.154 109 G CA 1.089 46.320 45.100 0.218 0.000 0.767 109 G HN 0.446 nan 8.290 nan 0.000 0.552 110 F N 2.646 122.494 119.950 -0.170 0.000 2.043 110 F HA -0.220 4.307 4.527 -0.000 0.000 0.297 110 F C 3.167 178.727 175.800 -0.400 0.000 1.121 110 F CA 2.716 60.514 58.000 -0.337 0.000 1.199 110 F CB -0.718 38.006 39.000 -0.459 0.000 0.968 110 F HN 0.250 nan 8.300 nan 0.000 0.478 111 T N -0.997 113.462 114.554 -0.160 0.000 2.803 111 T HA -0.225 4.124 4.350 -0.000 0.000 0.269 111 T C 2.147 176.793 174.700 -0.089 0.000 1.052 111 T CA 1.724 63.748 62.100 -0.127 0.000 1.136 111 T CB -0.920 68.038 68.868 0.151 0.000 0.864 111 T HN 0.411 nan 8.240 nan 0.000 0.467 112 L N -0.056 121.128 121.223 -0.065 0.000 2.044 112 L HA 0.118 4.458 4.340 -0.000 0.000 0.205 112 L C 3.268 180.094 176.870 -0.072 0.000 1.075 112 L CA 1.198 56.033 54.840 -0.009 0.000 0.747 112 L CB -0.302 41.787 42.059 0.049 0.000 0.903 112 L HN 0.169 nan 8.230 nan 0.000 0.435 113 R N -0.350 120.051 120.500 -0.165 0.000 2.280 113 R HA 0.003 4.343 4.340 -0.000 0.000 0.207 113 R C 0.144 176.294 176.300 -0.251 0.000 1.043 113 R CA 0.283 56.273 56.100 -0.184 0.000 1.006 113 R CB -0.053 30.132 30.300 -0.192 0.000 0.885 113 R HN 0.438 nan 8.270 nan 0.000 0.467 114 N N -0.151 118.310 118.700 -0.399 0.000 2.432 114 N HA 0.238 4.978 4.740 -0.000 0.000 0.292 114 N C -0.841 174.712 175.510 0.072 0.000 1.193 114 N CA -0.220 52.635 53.050 -0.326 0.000 0.878 114 N CB 2.192 40.086 38.487 -0.989 0.000 1.252 114 N HN -0.221 nan 8.380 nan 0.000 0.520 115 T N 0.380 115.072 114.554 0.231 0.000 2.856 115 T HA 0.366 4.716 4.350 -0.000 0.000 0.283 115 T C 0.012 174.916 174.700 0.341 0.000 1.008 115 T CA -0.506 61.751 62.100 0.262 0.000 0.997 115 T CB 1.737 70.687 68.868 0.138 0.000 0.992 115 T HN 0.059 nan 8.240 nan 0.000 0.454 116 V N 2.114 122.111 119.914 0.138 0.000 2.509 116 V HA 0.252 4.372 4.120 -0.000 0.000 0.284 116 V C 0.788 176.866 176.094 -0.026 0.000 1.047 116 V CA -0.946 61.300 62.300 -0.089 0.000 0.952 116 V CB 1.300 32.932 31.823 -0.319 0.000 0.988 116 V HN 1.123 nan 8.190 nan 0.000 0.469 117 C N 4.901 124.188 119.300 -0.023 0.000 2.632 117 C HA 0.225 4.685 4.460 -0.000 0.000 0.415 117 C C 2.121 177.093 174.990 -0.030 0.000 1.332 117 C CA 0.419 59.436 59.018 -0.002 0.000 1.874 117 C CB 0.243 27.993 27.740 0.015 0.000 2.596 117 C HN 1.107 nan 8.230 nan 0.000 0.590 118 T N 2.549 117.094 114.554 -0.015 0.000 3.118 118 T HA -0.021 4.329 4.350 -0.000 0.000 0.260 118 T C 1.182 175.872 174.700 -0.017 0.000 1.139 118 T CA 1.228 63.316 62.100 -0.020 0.000 1.085 118 T CB -0.092 68.770 68.868 -0.010 0.000 0.934 118 T HN 0.583 nan 8.240 nan 0.000 0.518 119 V N -0.204 119.704 119.914 -0.011 0.000 2.484 119 V HA 0.062 4.182 4.120 -0.000 0.000 0.236 119 V C 2.910 178.998 176.094 -0.009 0.000 1.062 119 V CA 0.547 62.843 62.300 -0.007 0.000 1.081 119 V CB -0.708 31.116 31.823 0.001 0.000 0.751 119 V HN 0.535 nan 8.190 nan 0.000 0.484 120 C N 0.382 119.678 119.300 -0.006 0.000 2.453 120 C HA 0.185 4.645 4.460 -0.000 0.000 0.277 120 C C 2.249 177.224 174.990 -0.026 0.000 1.262 120 C CA 1.413 60.428 59.018 -0.006 0.000 1.718 120 C CB -0.728 27.018 27.740 0.010 0.000 2.031 120 C HN 0.995 nan 8.230 nan 0.000 0.480 121 G N -1.109 107.659 108.800 -0.052 0.000 2.176 121 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.232 121 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.232 121 G C 0.035 174.840 174.900 -0.158 0.000 0.986 121 G CA 0.347 45.389 45.100 -0.098 0.000 0.643 121 G HN 0.493 nan 8.290 nan 0.000 0.522 122 M N -0.749 118.791 119.600 -0.101 0.000 2.654 122 M HA 0.579 5.059 4.480 -0.000 0.000 0.310 122 M C -0.002 176.278 176.300 -0.034 0.000 1.211 122 M CA -0.962 54.288 55.300 -0.084 0.000 0.947 122 M CB 1.055 33.684 32.600 0.049 0.000 1.647 122 M HN 0.148 nan 8.290 nan 0.000 0.481 123 W N 1.388 122.791 121.300 0.172 0.000 2.251 123 W HA 0.179 4.839 4.660 -0.000 0.000 0.327 123 W C 0.166 176.810 176.519 0.209 0.000 1.361 123 W CA -0.316 57.151 57.345 0.204 0.000 1.234 123 W CB 0.036 29.683 29.460 0.313 0.000 1.212 123 W HN 0.323 nan 8.180 nan 0.000 0.557 124 K N 2.069 122.710 120.400 0.402 0.000 2.447 124 K HA 0.270 4.590 4.320 -0.000 0.000 0.281 124 K C 0.953 177.699 176.600 0.243 0.000 1.031 124 K CA 1.437 57.867 56.287 0.238 0.000 1.019 124 K CB 0.258 32.856 32.500 0.165 0.000 0.918 124 K HN 0.674 nan 8.250 nan 0.000 0.476 125 G N 2.819 111.675 108.800 0.094 0.000 2.241 125 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.244 125 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.244 125 G C -0.311 174.365 174.900 -0.373 0.000 0.998 125 G CA 0.071 45.074 45.100 -0.162 0.000 0.621 125 G HN 0.515 nan 8.290 nan 0.000 0.519 126 Y N -0.081 120.344 120.300 0.207 0.000 2.477 126 Y HA 0.526 5.076 4.550 0.000 0.000 0.340 126 Y C 1.247 177.294 175.900 0.245 0.000 0.987 126 Y CA -0.160 58.081 58.100 0.234 0.000 1.127 126 Y CB 1.019 39.675 38.460 0.326 0.000 1.139 126 Y HN 0.963 nan 8.280 nan 0.000 0.637 127 G N -0.896 108.057 108.800 0.254 0.000 3.031 127 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.198 127 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.198 127 G C 0.286 175.264 174.900 0.130 0.000 1.242 127 G CA -0.437 44.779 45.100 0.192 0.000 0.878 127 G HN 0.525 nan 8.290 nan 0.000 0.493 128 C N 2.651 122.037 119.300 0.143 0.000 2.430 128 C HA 0.413 4.873 4.460 -0.000 0.000 0.393 128 C C 1.894 176.920 174.990 0.061 0.000 1.414 128 C CA 1.380 60.453 59.018 0.091 0.000 1.606 128 C CB -1.351 26.449 27.740 0.099 0.000 2.562 128 C HN 1.944 nan 8.230 nan 0.000 0.593 129 S N 0.000 115.726 115.700 0.043 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.218 58.200 0.030 0.000 1.107 129 S CB 0.000 63.215 63.200 0.024 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517