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_D 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 0.000 177.611 177.584 0.044 0.000 1.274 9 A CA 0.000 52.067 52.037 0.051 0.000 0.836 9 A CB 0.000 19.024 19.000 0.040 0.000 0.831 10 N N 1.163 119.876 118.700 0.022 0.000 2.244 10 N HA -0.056 4.684 4.740 0.000 0.000 0.183 10 N C 1.717 177.214 175.510 -0.021 0.000 1.016 10 N CA 1.582 54.625 53.050 -0.012 0.000 0.866 10 N CB -0.221 38.250 38.487 -0.026 0.000 0.980 10 N HN 0.452 nan 8.380 nan 0.000 0.430 11 S N 0.365 116.070 115.700 0.008 0.000 2.368 11 S HA -0.079 4.391 4.470 0.000 0.000 0.225 11 S C 2.035 176.660 174.600 0.041 0.000 1.030 11 S CA 1.270 59.483 58.200 0.023 0.000 0.999 11 S CB -0.343 62.879 63.200 0.036 0.000 0.844 11 S HN 0.409 nan 8.310 nan 0.000 0.459 12 T N 2.430 117.013 114.554 0.048 0.000 2.643 12 T HA -0.092 4.258 4.350 0.000 0.000 0.264 12 T C 2.019 176.768 174.700 0.082 0.000 1.045 12 T CA 1.605 63.749 62.100 0.073 0.000 1.155 12 T CB -0.615 68.298 68.868 0.075 0.000 0.863 12 T HN 0.235 nan 8.240 nan 0.000 0.420 13 V N 1.859 121.774 119.914 0.002 0.000 2.220 13 V HA -0.166 3.954 4.120 0.000 0.000 0.246 13 V C 2.581 178.641 176.094 -0.056 0.000 1.049 13 V CA 1.676 63.900 62.300 -0.126 0.000 1.003 13 V CB -1.062 30.538 31.823 -0.372 0.000 0.634 13 V HN 0.392 nan 8.190 nan 0.000 0.444 14 L N 0.421 121.576 121.223 -0.114 0.000 2.043 14 L HA -0.232 4.108 4.340 0.000 0.000 0.212 14 L C 2.784 179.597 176.870 -0.095 0.000 1.075 14 L CA 2.069 56.814 54.840 -0.159 0.000 0.752 14 L CB -0.691 41.273 42.059 -0.158 0.000 0.891 14 L HN 0.458 nan 8.230 nan 0.000 0.432 15 S N -0.475 115.240 115.700 0.024 0.000 2.399 15 S HA -0.215 4.255 4.470 0.000 0.000 0.231 15 S C 1.895 176.639 174.600 0.240 0.000 1.022 15 S CA 1.105 59.387 58.200 0.137 0.000 0.983 15 S CB -0.316 63.010 63.200 0.209 0.000 0.803 15 S HN 0.451 nan 8.310 nan 0.000 0.480 16 F N 1.374 121.355 119.950 0.053 0.000 2.206 16 F HA 0.053 4.580 4.527 0.000 0.000 0.298 16 F C 2.165 177.989 175.800 0.041 0.000 1.090 16 F CA 0.822 58.869 58.000 0.078 0.000 1.323 16 F CB -0.852 38.176 39.000 0.046 0.000 1.028 16 F HN 0.318 nan 8.300 nan 0.000 0.492 17 C N 0.652 119.728 119.300 -0.373 0.000 2.522 17 C HA 0.175 4.635 4.460 0.000 0.000 0.280 17 C C 3.157 177.921 174.990 -0.377 0.000 1.303 17 C CA 0.849 59.576 59.018 -0.484 0.000 1.709 17 C CB -1.547 25.984 27.740 -0.348 0.000 2.071 17 C HN 0.602 nan 8.230 nan 0.000 0.492 18 A N 0.238 122.828 122.820 -0.383 0.000 1.997 18 A HA -0.218 4.102 4.320 0.000 0.000 0.221 18 A C 1.706 178.938 177.584 -0.586 0.000 1.172 18 A CA 1.872 53.599 52.037 -0.517 0.000 0.645 18 A CB -0.822 17.773 19.000 -0.675 0.000 0.813 18 A HN 0.651 nan 8.150 nan 0.000 0.454 19 F N -0.524 119.354 119.950 -0.120 0.000 2.746 19 F HA 0.413 4.940 4.527 0.000 0.000 0.297 19 F C 1.580 177.317 175.800 -0.104 0.000 1.113 19 F CA -0.067 57.883 58.000 -0.083 0.000 1.367 19 F CB -0.010 38.966 39.000 -0.039 0.000 1.111 19 F HN 0.216 nan 8.300 nan 0.000 0.590 20 A N 0.529 123.303 122.820 -0.077 0.000 2.406 20 A HA 0.265 4.585 4.320 0.000 0.000 0.243 20 A C 1.482 179.035 177.584 -0.052 0.000 1.082 20 A CA 0.143 52.115 52.037 -0.109 0.000 0.786 20 A CB 0.278 19.112 19.000 -0.277 0.000 1.029 20 A HN 0.225 nan 8.150 nan 0.000 0.495 21 V N -1.751 118.150 119.914 -0.022 0.000 3.217 21 V HA 0.101 4.221 4.120 0.000 0.000 0.264 21 V C 0.415 176.504 176.094 -0.008 0.000 1.135 21 V CA 1.707 64.005 62.300 -0.003 0.000 1.142 21 V CB -0.555 31.274 31.823 0.011 0.000 0.754 21 V HN 0.747 nan 8.190 nan 0.000 0.484 22 D N -0.104 120.279 120.400 -0.028 0.000 2.429 22 D HA 0.324 4.964 4.640 0.000 0.000 0.255 22 D C -2.117 174.151 176.300 -0.054 0.000 1.257 22 D CA -1.658 52.334 54.000 -0.012 0.000 0.890 22 D CB 1.952 42.754 40.800 0.005 0.000 1.267 22 D HN 0.041 nan 8.370 nan 0.000 0.521 23 P HA -0.221 nan 4.420 nan 0.000 0.217 23 P C 1.274 178.495 177.300 -0.132 0.000 1.162 23 P CA 2.152 65.147 63.100 -0.176 0.000 0.901 23 P CB 0.329 31.891 31.700 -0.230 0.000 0.793 24 A N -0.423 122.349 122.820 -0.081 0.000 1.892 24 A HA -0.292 4.029 4.320 0.000 0.000 0.218 24 A C 2.299 179.902 177.584 0.031 0.000 1.188 24 A CA 2.384 54.411 52.037 -0.016 0.000 0.631 24 A CB -1.369 17.652 19.000 0.035 0.000 0.822 24 A HN 0.164 nan 8.150 nan 0.000 0.447 25 K N -0.507 119.903 120.400 0.017 0.000 2.097 25 K HA -0.089 4.231 4.320 0.000 0.000 0.206 25 K C 2.135 178.758 176.600 0.037 0.000 1.049 25 K CA 1.245 57.547 56.287 0.025 0.000 0.933 25 K CB -0.324 32.188 32.500 0.020 0.000 0.717 25 K HN 0.393 nan 8.250 nan 0.000 0.442 26 A N 0.299 123.113 122.820 -0.009 0.000 1.873 26 A HA -0.191 4.129 4.320 0.000 0.000 0.215 26 A C 2.069 179.753 177.584 0.167 0.000 1.186 26 A CA 1.392 53.414 52.037 -0.026 0.000 0.616 26 A CB -0.956 17.795 19.000 -0.415 0.000 0.823 26 A HN 0.553 nan 8.150 nan 0.000 0.442 27 Y N 0.848 121.126 120.300 -0.037 0.000 2.181 27 Y HA -0.201 4.349 4.550 0.000 0.000 0.288 27 Y C 2.326 178.310 175.900 0.140 0.000 1.146 27 Y CA 2.089 60.207 58.100 0.030 0.000 1.164 27 Y CB -0.349 38.051 38.460 -0.099 0.000 0.982 27 Y HN 0.364 nan 8.280 nan 0.000 0.515 28 K N 0.005 120.413 120.400 0.013 0.000 2.009 28 K HA -0.222 4.098 4.320 0.000 0.000 0.210 28 K C 1.797 178.385 176.600 -0.020 0.000 1.049 28 K CA 2.085 58.333 56.287 -0.066 0.000 0.929 28 K CB -0.393 32.102 32.500 -0.008 0.000 0.714 28 K HN 0.310 nan 8.250 nan 0.000 0.440 29 D N -0.327 120.115 120.400 0.071 0.000 2.123 29 D HA -0.198 4.442 4.640 0.000 0.000 0.196 29 D C 1.810 178.172 176.300 0.103 0.000 0.992 29 D CA 1.199 55.253 54.000 0.089 0.000 0.833 29 D CB -0.373 40.513 40.800 0.142 0.000 0.954 29 D HN 0.332 nan 8.370 nan 0.000 0.455 30 Y N 1.900 122.245 120.300 0.074 0.000 2.053 30 Y HA -0.252 4.298 4.550 0.000 0.000 0.277 30 Y C 2.349 178.198 175.900 -0.086 0.000 1.159 30 Y CA 1.554 59.677 58.100 0.038 0.000 1.125 30 Y CB -0.566 38.007 38.460 0.188 0.000 0.969 30 Y HN -0.099 nan 8.280 nan 0.000 0.492 31 L N 0.037 121.243 121.223 -0.028 0.000 2.043 31 L HA -0.293 4.047 4.340 0.000 0.000 0.212 31 L C 2.849 179.609 176.870 -0.184 0.000 1.075 31 L CA 1.295 56.022 54.840 -0.188 0.000 0.752 31 L CB -1.189 40.711 42.059 -0.263 0.000 0.891 31 L HN 0.469 nan 8.230 nan 0.000 0.432 32 A N -0.611 122.135 122.820 -0.123 0.000 1.908 32 A HA -0.184 4.136 4.320 0.000 0.000 0.218 32 A C 2.292 179.807 177.584 -0.115 0.000 1.181 32 A CA 1.979 53.959 52.037 -0.094 0.000 0.627 32 A CB -0.580 18.389 19.000 -0.052 0.000 0.818 32 A HN 0.397 nan 8.150 nan 0.000 0.445 33 S N -1.176 114.436 115.700 -0.147 0.000 2.727 33 S HA 0.319 4.789 4.470 0.000 0.000 0.226 33 S C 1.369 175.841 174.600 -0.214 0.000 0.963 33 S CA 0.922 59.024 58.200 -0.163 0.000 0.950 33 S CB -0.381 62.716 63.200 -0.172 0.000 0.779 33 S HN 1.637 nan 8.310 nan 0.000 0.532 34 G N 0.989 109.652 108.800 -0.228 0.000 2.157 34 G HA2 -0.180 3.780 3.960 0.000 0.000 0.248 34 G HA3 -0.180 3.780 3.960 0.000 0.000 0.248 34 G C 0.356 175.067 174.900 -0.314 0.000 0.979 34 G CA -0.329 44.643 45.100 -0.213 0.000 0.650 34 G HN 0.831 nan 8.290 nan 0.000 0.529 35 G N -0.463 107.970 108.800 -0.612 0.000 2.559 35 G HA2 0.407 4.367 3.960 0.000 0.000 0.235 35 G HA3 0.407 4.367 3.960 0.000 0.000 0.235 35 G C 0.222 174.924 174.900 -0.330 0.000 1.266 35 G CA 0.670 45.158 45.100 -1.020 0.000 0.847 35 G HN 0.751 nan 8.290 nan 0.000 0.583 36 Q N 1.472 121.287 119.800 0.025 0.000 2.288 36 Q HA 0.266 4.606 4.340 0.000 0.000 0.254 36 Q C -2.195 174.024 176.000 0.365 0.000 0.932 36 Q CA -1.460 54.448 55.803 0.174 0.000 0.902 36 Q CB 0.952 29.777 28.738 0.144 0.000 1.203 36 Q HN 0.220 nan 8.270 nan 0.000 0.415 37 P HA 0.004 nan 4.420 nan 0.000 0.269 37 P C -0.663 176.775 177.300 0.230 0.000 1.215 37 P CA 0.125 63.400 63.100 0.292 0.000 0.780 37 P CB 0.477 32.280 31.700 0.172 0.000 0.898 38 I N 1.113 121.809 120.570 0.210 0.000 2.752 38 I HA 0.071 4.241 4.170 0.000 0.000 0.287 38 I C 1.371 177.495 176.117 0.011 0.000 1.188 38 I CA 0.921 62.230 61.300 0.016 0.000 1.427 38 I CB 0.209 38.097 38.000 -0.187 0.000 1.365 38 I HN 0.466 nan 8.210 nan 0.000 0.585 39 T N 0.966 115.522 114.554 0.003 0.000 2.724 39 T HA 0.422 4.772 4.350 0.000 0.000 0.274 39 T C 0.089 174.795 174.700 0.010 0.000 0.984 39 T CA -0.783 61.328 62.100 0.018 0.000 1.024 39 T CB 1.520 70.413 68.868 0.041 0.000 1.320 39 T HN 0.614 nan 8.240 nan 0.000 0.555 40 N N -0.840 117.883 118.700 0.038 0.000 2.816 40 N HA -0.126 4.614 4.740 0.000 0.000 0.247 40 N C -0.802 174.739 175.510 0.052 0.000 1.100 40 N CA 0.418 53.494 53.050 0.042 0.000 0.687 40 N CB -2.260 36.239 38.487 0.021 0.000 1.003 40 N HN 0.786 nan 8.380 nan 0.000 0.554 41 C N 0.996 120.353 119.300 0.096 0.000 2.303 41 C HA 0.381 4.841 4.460 0.000 0.000 0.341 41 C C 1.436 176.573 174.990 0.245 0.000 1.244 41 C CA -1.072 58.031 59.018 0.143 0.000 1.765 41 C CB 0.130 27.930 27.740 0.100 0.000 2.379 41 C HN 0.201 nan 8.230 nan 0.000 0.530 42 V N 4.395 124.408 119.914 0.165 0.000 2.506 42 V HA -0.008 4.112 4.120 0.000 0.000 0.296 42 V C 0.530 176.710 176.094 0.142 0.000 1.004 42 V CA 0.581 62.957 62.300 0.127 0.000 1.150 42 V CB -0.544 31.331 31.823 0.087 0.000 0.911 42 V HN 0.832 nan 8.190 nan 0.000 0.476 43 K N 5.953 126.360 120.400 0.012 0.000 2.183 43 K HA 0.493 4.813 4.320 0.000 0.000 0.274 43 K C -0.214 176.296 176.600 -0.149 0.000 1.009 43 K CA -0.866 55.272 56.287 -0.247 0.000 0.888 43 K CB 0.810 33.094 32.500 -0.360 0.000 1.078 43 K HN 0.555 nan 8.250 nan 0.000 0.459 44 M N 3.581 123.081 119.600 -0.166 0.000 2.247 44 M HA 0.199 4.679 4.480 0.000 0.000 0.326 44 M C -0.251 175.993 176.300 -0.094 0.000 1.134 44 M CA -0.942 54.311 55.300 -0.078 0.000 1.136 44 M CB 0.251 32.824 32.600 -0.046 0.000 1.454 44 M HN 0.479 nan 8.290 nan 0.000 0.467 45 L N 3.877 125.066 121.223 -0.055 0.000 2.287 45 L HA 0.380 4.720 4.340 0.000 0.000 0.280 45 L C -0.541 176.311 176.870 -0.029 0.000 1.055 45 L CA -0.277 54.546 54.840 -0.029 0.000 0.863 45 L CB -0.228 41.820 42.059 -0.018 0.000 1.245 45 L HN 0.895 nan 8.230 nan 0.000 0.432 46 C N 0.639 119.934 119.300 -0.009 0.000 2.407 46 C HA 0.760 5.220 4.460 0.000 0.000 0.366 46 C C 1.840 176.924 174.990 0.157 0.000 1.213 46 C CA 0.105 59.112 59.018 -0.019 0.000 2.011 46 C CB 0.979 28.608 27.740 -0.184 0.000 2.306 46 C HN 0.818 nan 8.230 nan 0.000 0.527 47 T N -3.608 111.012 114.554 0.110 0.000 3.051 47 T HA 0.101 4.451 4.350 0.000 0.000 0.255 47 T C 0.673 175.535 174.700 0.271 0.000 1.085 47 T CA 1.191 63.379 62.100 0.147 0.000 1.109 47 T CB -0.699 68.199 68.868 0.051 0.000 0.921 47 T HN 0.955 nan 8.240 nan 0.000 0.488 48 H N 1.087 120.140 119.070 -0.028 0.000 2.931 48 H HA -0.126 4.430 4.556 0.000 0.000 0.290 48 H C 0.278 175.602 175.328 -0.008 0.000 1.264 48 H CA 0.852 56.891 56.048 -0.016 0.000 1.140 48 H CB -2.294 27.460 29.762 -0.014 0.000 1.343 48 H HN 0.710 nan 8.280 nan 0.000 0.403 49 T N -2.706 111.889 114.554 0.069 0.000 3.231 49 T HA 0.398 4.748 4.350 0.000 0.000 0.292 49 T C 1.124 175.832 174.700 0.014 0.000 1.001 49 T CA 0.193 62.317 62.100 0.040 0.000 0.920 49 T CB 1.019 69.905 68.868 0.030 0.000 1.140 49 T HN 0.489 nan 8.240 nan 0.000 0.525 50 G N 1.322 110.120 108.800 -0.003 0.000 2.555 50 G HA2 0.393 4.353 3.960 0.000 0.000 0.292 50 G HA3 0.393 4.353 3.960 0.000 0.000 0.292 50 G C 1.233 176.132 174.900 -0.002 0.000 1.271 50 G CA 0.092 45.183 45.100 -0.015 0.000 1.004 50 G HN 0.292 nan 8.290 nan 0.000 0.497 51 T N -3.206 111.345 114.554 -0.005 0.000 2.849 51 T HA 0.105 4.455 4.350 0.000 0.000 0.270 51 T C 1.897 176.605 174.700 0.013 0.000 1.066 51 T CA 1.453 63.554 62.100 0.002 0.000 1.130 51 T CB -0.546 68.319 68.868 -0.005 0.000 0.864 51 T HN 2.260 nan 8.240 nan 0.000 0.481 52 G N 1.078 109.886 108.800 0.014 0.000 2.198 52 G HA2 -0.223 3.738 3.960 0.000 0.000 0.257 52 G HA3 -0.223 3.738 3.960 0.000 0.000 0.257 52 G C -0.334 174.589 174.900 0.038 0.000 1.042 52 G CA 0.093 45.216 45.100 0.038 0.000 0.791 52 G HN 0.744 nan 8.290 nan 0.000 0.502 53 Q N -0.855 118.948 119.800 0.005 0.000 2.235 53 Q HA 0.683 5.024 4.340 0.000 0.000 0.250 53 Q C 1.683 177.633 176.000 -0.084 0.000 0.909 53 Q CA -0.126 55.649 55.803 -0.047 0.000 0.910 53 Q CB 1.437 30.142 28.738 -0.054 0.000 1.223 53 Q HN 0.539 nan 8.270 nan 0.000 0.432 54 A N 3.797 126.443 122.820 -0.290 0.000 1.852 54 A HA -0.157 4.163 4.320 0.000 0.000 0.217 54 A C 0.766 178.245 177.584 -0.176 0.000 1.215 54 A CA 1.391 53.103 52.037 -0.542 0.000 0.641 54 A CB -0.238 17.834 19.000 -1.547 0.000 0.838 54 A HN 0.703 nan 8.150 nan 0.000 0.450 55 I N -0.088 120.367 120.570 -0.192 0.000 2.436 55 I HA 0.448 4.618 4.170 0.000 0.000 0.289 55 I C -0.341 175.772 176.117 -0.007 0.000 1.010 55 I CA -0.272 61.005 61.300 -0.039 0.000 1.098 55 I CB 2.221 40.186 38.000 -0.058 0.000 1.266 55 I HN 0.411 nan 8.210 nan 0.000 0.434 56 T N 1.020 115.616 114.554 0.070 0.000 2.864 56 T HA 0.320 4.671 4.350 0.000 0.000 0.299 56 T C 0.746 175.547 174.700 0.168 0.000 1.166 56 T CA -0.713 61.437 62.100 0.082 0.000 1.007 56 T CB 1.780 70.684 68.868 0.060 0.000 1.219 56 T HN 0.310 nan 8.240 nan 0.000 0.506 57 V N -1.401 118.591 119.914 0.129 0.000 2.809 57 V HA 0.234 4.354 4.120 0.000 0.000 0.256 57 V C 0.990 177.240 176.094 0.260 0.000 1.080 57 V CA 1.236 63.641 62.300 0.175 0.000 1.102 57 V CB -1.813 30.063 31.823 0.089 0.000 0.705 57 V HN 1.261 nan 8.190 nan 0.000 0.475 58 T N -4.054 110.558 114.554 0.097 0.000 2.883 58 T HA 0.612 4.962 4.350 0.000 0.000 0.296 58 T C -3.387 171.104 174.700 -0.349 0.000 1.117 58 T CA -2.212 59.749 62.100 -0.232 0.000 1.006 58 T CB 1.870 70.639 68.868 -0.166 0.000 1.191 58 T HN 0.017 nan 8.240 nan 0.000 0.508 59 P HA 0.247 nan 4.420 nan 0.000 0.263 59 P C -0.147 177.044 177.300 -0.181 0.000 1.195 59 P CA 0.158 63.037 63.100 -0.368 0.000 0.762 59 P CB 0.240 31.704 31.700 -0.393 0.000 0.799 60 E N 1.564 121.706 120.200 -0.096 0.000 3.428 60 E HA 0.231 4.581 4.350 0.000 0.000 0.191 60 E C -0.173 176.388 176.600 -0.066 0.000 0.980 60 E CA -0.407 55.952 56.400 -0.068 0.000 1.305 60 E CB 0.810 30.492 29.700 -0.030 0.000 1.105 60 E HN 0.385 nan 8.360 nan 0.000 0.455 61 A N 1.834 124.572 122.820 -0.138 0.000 2.462 61 A HA 0.316 4.636 4.320 0.000 0.000 0.243 61 A C 0.675 178.170 177.584 -0.148 0.000 1.076 61 A CA -0.288 51.638 52.037 -0.186 0.000 0.773 61 A CB 0.196 18.940 19.000 -0.427 0.000 1.010 61 A HN 0.311 nan 8.150 nan 0.000 0.493 62 N N 1.372 120.046 118.700 -0.043 0.000 2.717 62 N HA 0.297 5.038 4.740 0.000 0.000 0.314 62 N C 0.710 176.299 175.510 0.132 0.000 1.324 62 N CA -0.578 52.497 53.050 0.041 0.000 0.902 62 N CB -0.014 38.507 38.487 0.057 0.000 1.126 62 N HN 0.358 nan 8.380 nan 0.000 0.579 63 M N -0.391 119.295 119.600 0.142 0.000 2.374 63 M HA 0.002 4.482 4.480 0.000 0.000 0.264 63 M C -0.075 176.318 176.300 0.154 0.000 1.067 63 M CA 1.162 56.559 55.300 0.162 0.000 1.103 63 M CB -0.920 31.730 32.600 0.084 0.000 1.402 63 M HN 0.522 nan 8.290 nan 0.000 0.444 64 D N 0.401 120.874 120.400 0.122 0.000 2.340 64 D HA 0.122 4.762 4.640 0.000 0.000 0.217 64 D C 0.251 176.610 176.300 0.100 0.000 1.081 64 D CA 0.257 54.320 54.000 0.106 0.000 0.842 64 D CB 0.526 41.385 40.800 0.099 0.000 0.934 64 D HN 0.456 nan 8.370 nan 0.000 0.511 65 Q N 0.005 119.866 119.800 0.102 0.000 2.528 65 Q HA 0.456 4.796 4.340 0.000 0.000 0.289 65 Q C -0.561 175.440 176.000 0.001 0.000 1.091 65 Q CA -0.941 54.891 55.803 0.049 0.000 0.797 65 Q CB 2.194 30.955 28.738 0.039 0.000 1.466 65 Q HN -0.190 nan 8.270 nan 0.000 0.436 66 E N 0.449 120.650 120.200 0.002 0.000 2.244 66 E HA 0.544 4.894 4.350 0.000 0.000 0.266 66 E C -1.090 175.440 176.600 -0.117 0.000 0.914 66 E CA -0.632 55.709 56.400 -0.100 0.000 0.794 66 E CB 2.231 31.883 29.700 -0.080 0.000 1.210 66 E HN 0.406 nan 8.360 nan 0.000 0.414 67 S N 1.063 116.586 115.700 -0.295 0.000 2.509 67 S HA 0.738 5.208 4.470 0.000 0.000 0.297 67 S C -0.889 173.539 174.600 -0.288 0.000 1.118 67 S CA -0.536 57.592 58.200 -0.119 0.000 1.074 67 S CB 0.400 63.537 63.200 -0.105 0.000 1.038 67 S HN 0.279 nan 8.310 nan 0.000 0.498 68 F N 0.110 120.115 119.950 0.092 0.000 2.613 68 F HA 0.589 5.116 4.527 0.000 0.000 0.314 68 F C 0.778 176.645 175.800 0.111 0.000 1.075 68 F CA -1.021 57.030 58.000 0.085 0.000 0.945 68 F CB 1.150 40.175 39.000 0.041 0.000 1.310 68 F HN 0.629 nan 8.300 nan 0.000 0.467 69 G N 0.433 109.387 108.800 0.257 0.000 2.364 69 G HA2 0.397 4.357 3.960 0.000 0.000 0.267 69 G HA3 0.397 4.357 3.960 0.000 0.000 0.267 69 G C 0.906 175.814 174.900 0.013 0.000 1.233 69 G CA -0.001 45.128 45.100 0.047 0.000 0.885 69 G HN 0.989 nan 8.290 nan 0.000 0.490 70 G N 2.661 111.405 108.800 -0.094 0.000 2.649 70 G HA2 -0.222 3.738 3.960 0.000 0.000 0.220 70 G HA3 -0.222 3.738 3.960 0.000 0.000 0.220 70 G C 2.051 176.935 174.900 -0.027 0.000 1.189 70 G CA 1.793 46.867 45.100 -0.043 0.000 0.777 70 G HN 1.070 nan 8.290 nan 0.000 0.602 71 A N 0.430 123.219 122.820 -0.052 0.000 1.978 71 A HA 0.021 4.341 4.320 0.000 0.000 0.220 71 A C 2.587 180.142 177.584 -0.049 0.000 1.170 71 A CA 2.233 54.243 52.037 -0.045 0.000 0.636 71 A CB -0.502 18.466 19.000 -0.053 0.000 0.810 71 A HN 0.406 nan 8.150 nan 0.000 0.448 72 S N -1.537 114.147 115.700 -0.026 0.000 2.595 72 S HA -0.070 4.400 4.470 0.000 0.000 0.235 72 S C 1.156 175.716 174.600 -0.067 0.000 0.974 72 S CA 1.001 59.185 58.200 -0.026 0.000 0.942 72 S CB -0.465 62.761 63.200 0.043 0.000 0.766 72 S HN 0.717 nan 8.310 nan 0.000 0.536 73 C N 0.157 119.417 119.300 -0.066 0.000 3.559 73 C HA 0.369 4.829 4.460 0.000 0.000 0.314 73 C C 1.231 176.173 174.990 -0.082 0.000 1.419 73 C CA -1.380 57.580 59.018 -0.098 0.000 1.775 73 C CB -1.065 26.627 27.740 -0.080 0.000 2.430 73 C HN 0.708 nan 8.230 nan 0.000 0.686 74 c N 2.563 121.132 118.600 -0.052 0.000 2.281 74 c HA 0.502 5.072 4.570 0.000 0.000 0.336 74 c C 1.859 175.870 174.090 -0.131 0.000 1.217 74 c CA -0.485 55.843 56.329 -0.002 0.000 1.730 74 c CB -1.256 41.323 42.510 0.115 0.000 2.338 74 c HN 0.611 nan 8.230 nan 0.000 0.521 75 L N 5.803 126.847 121.223 -0.298 0.000 2.051 75 L HA -0.101 4.239 4.340 0.000 0.000 0.214 75 L C 1.846 178.405 176.870 -0.519 0.000 1.076 75 L CA 2.302 56.831 54.840 -0.517 0.000 0.758 75 L CB -1.004 40.623 42.059 -0.721 0.000 0.890 75 L HN 0.866 nan 8.230 nan 0.000 0.433 76 Y N -1.367 118.823 120.300 -0.183 0.000 2.145 76 Y HA -0.243 4.307 4.550 0.000 0.000 0.286 76 Y C 2.726 178.454 175.900 -0.286 0.000 1.145 76 Y CA 1.522 59.446 58.100 -0.294 0.000 1.148 76 Y CB -1.337 36.846 38.460 -0.461 0.000 0.981 76 Y HN 0.262 nan 8.280 nan 0.000 0.507 77 c N -0.130 118.486 118.600 0.027 0.000 2.432 77 c HA -0.062 4.508 4.570 0.000 0.000 0.282 77 c C 2.534 176.443 174.090 -0.301 0.000 1.388 77 c CA 0.381 56.673 56.329 -0.061 0.000 1.777 77 c CB -0.828 41.697 42.510 0.025 0.000 1.882 77 c HN 0.433 nan 8.230 nan 0.000 0.520 78 R N -0.287 120.014 120.500 -0.331 0.000 2.173 78 R HA 0.042 4.382 4.340 0.000 0.000 0.208 78 R C 1.617 177.585 176.300 -0.553 0.000 1.035 78 R CA 0.836 56.676 56.100 -0.434 0.000 1.004 78 R CB -0.479 29.629 30.300 -0.320 0.000 0.917 78 R HN 0.476 nan 8.270 nan 0.000 0.462 79 C N 0.090 119.121 119.300 -0.448 0.000 2.697 79 C HA 0.155 4.615 4.460 0.000 0.000 0.267 79 C C 0.265 175.101 174.990 -0.258 0.000 1.278 79 C CA -0.361 58.442 59.018 -0.358 0.000 1.708 79 C CB -1.223 26.305 27.740 -0.353 0.000 1.860 79 C HN 0.542 nan 8.230 nan 0.000 0.589 80 H N 0.298 119.268 119.070 -0.167 0.000 2.791 80 H HA -0.169 4.387 4.556 0.000 0.000 0.302 80 H C 0.110 175.340 175.328 -0.164 0.000 1.198 80 H CA 1.500 57.462 56.048 -0.142 0.000 1.145 80 H CB -1.996 27.697 29.762 -0.116 0.000 1.385 80 H HN 0.669 nan 8.280 nan 0.000 0.409 81 I N -3.266 117.221 120.570 -0.139 0.000 3.237 81 I HA 0.549 4.720 4.170 0.000 0.000 0.308 81 I C 0.560 176.535 176.117 -0.236 0.000 1.093 81 I CA -1.095 60.112 61.300 -0.155 0.000 1.001 81 I CB 1.739 39.637 38.000 -0.170 0.000 1.245 81 I HN -0.265 nan 8.210 nan 0.000 0.485 82 D N -0.027 120.251 120.400 -0.203 0.000 2.433 82 D HA 0.290 4.930 4.640 0.000 0.000 0.255 82 D C -0.857 175.138 176.300 -0.509 0.000 1.226 82 D CA 0.126 53.979 54.000 -0.245 0.000 1.015 82 D CB 0.597 41.357 40.800 -0.067 0.000 1.091 82 D HN 0.544 nan 8.370 nan 0.000 0.527 83 H N -0.598 118.390 119.070 -0.136 0.000 2.529 83 H HA 0.237 4.793 4.556 0.000 0.000 0.348 83 H C -1.205 173.947 175.328 -0.293 0.000 1.152 83 H CA -1.153 54.683 56.048 -0.354 0.000 1.202 83 H CB 1.294 30.916 29.762 -0.233 0.000 1.562 83 H HN 0.180 nan 8.280 nan 0.000 0.515 84 P HA -0.006 nan 4.420 nan 0.000 0.200 84 P C -0.422 176.820 177.300 -0.098 0.000 1.198 84 P CA 0.084 63.076 63.100 -0.181 0.000 0.892 84 P CB 0.287 31.864 31.700 -0.206 0.000 0.724 90 c N 2.912 121.192 118.600 -0.533 0.000 1.694 90 c HA -0.143 4.427 4.570 0.000 0.000 0.433 90 c C 1.229 175.273 174.090 -0.077 0.000 1.519 90 c CA 0.417 56.616 56.329 -0.217 0.000 1.542 90 c CB -1.017 41.429 42.510 -0.106 0.000 2.847 90 c HN 0.604 nan 8.230 nan 0.000 0.589 91 D N 3.037 123.418 120.400 -0.032 0.000 2.371 91 D HA -0.046 4.594 4.640 0.000 0.000 0.221 91 D C 1.571 177.869 176.300 -0.002 0.000 0.986 91 D CA 0.870 54.863 54.000 -0.013 0.000 0.899 91 D CB 0.069 40.871 40.800 0.003 0.000 0.902 91 D HN 0.678 nan 8.370 nan 0.000 0.530 92 L N -0.325 120.900 121.223 0.003 0.000 2.286 92 L HA 0.090 4.430 4.340 0.000 0.000 0.203 92 L C 1.234 178.075 176.870 -0.048 0.000 1.068 92 L CA -0.118 54.723 54.840 0.002 0.000 0.811 92 L CB -0.283 41.797 42.059 0.035 0.000 0.989 92 L HN -0.205 nan 8.230 nan 0.000 0.467 93 K N 0.953 121.323 120.400 -0.050 0.000 2.473 93 K HA 0.084 4.404 4.320 0.000 0.000 0.277 93 K C 1.056 177.610 176.600 -0.076 0.000 1.052 93 K CA 1.057 57.304 56.287 -0.067 0.000 1.114 93 K CB 0.147 32.612 32.500 -0.058 0.000 0.869 93 K HN 0.335 nan 8.250 nan 0.000 0.481 94 G N 3.287 112.011 108.800 -0.127 0.000 2.299 94 G HA2 -0.267 3.693 3.960 0.000 0.000 0.237 94 G HA3 -0.267 3.693 3.960 0.000 0.000 0.237 94 G C 0.080 174.839 174.900 -0.236 0.000 1.027 94 G CA 0.336 45.355 45.100 -0.136 0.000 0.619 94 G HN 0.576 nan 8.290 nan 0.000 0.513 95 K N -0.704 119.557 120.400 -0.231 0.000 2.632 95 K HA 0.675 4.995 4.320 0.000 0.000 0.267 95 K C -0.818 175.486 176.600 -0.493 0.000 1.028 95 K CA -0.591 55.571 56.287 -0.209 0.000 1.045 95 K CB 0.739 33.224 32.500 -0.025 0.000 1.400 95 K HN 0.172 nan 8.250 nan 0.000 0.522 96 Y N -0.324 120.004 120.300 0.046 0.000 2.391 96 Y HA 0.276 4.826 4.550 0.000 0.000 0.341 96 Y C -0.399 175.560 175.900 0.099 0.000 0.965 96 Y CA -1.040 57.102 58.100 0.070 0.000 1.067 96 Y CB 1.736 40.222 38.460 0.043 0.000 1.199 96 Y HN 0.035 nan 8.280 nan 0.000 0.450 97 V N 3.499 123.576 119.914 0.271 0.000 2.407 97 V HA 0.337 4.457 4.120 0.000 0.000 0.278 97 V C -0.478 175.821 176.094 0.343 0.000 1.037 97 V CA -0.886 61.593 62.300 0.298 0.000 0.900 97 V CB 1.287 33.284 31.823 0.290 0.000 0.983 97 V HN 0.632 nan 8.190 nan 0.000 0.459 98 Q N 4.387 124.388 119.800 0.335 0.000 2.296 98 Q HA 0.534 4.874 4.340 0.000 0.000 0.257 98 Q C -0.774 175.406 176.000 0.300 0.000 0.942 98 Q CA -0.045 55.926 55.803 0.280 0.000 0.939 98 Q CB 1.258 30.117 28.738 0.202 0.000 1.198 98 Q HN 0.504 nan 8.270 nan 0.000 0.429 99 I N 4.861 125.506 120.570 0.124 0.000 2.406 99 I HA 0.364 4.534 4.170 0.000 0.000 0.290 99 I C -2.305 173.653 176.117 -0.265 0.000 0.999 99 I CA -2.912 58.228 61.300 -0.267 0.000 1.124 99 I CB 1.511 39.348 38.000 -0.273 0.000 1.289 99 I HN 0.350 nan 8.210 nan 0.000 0.441 100 P HA 0.034 nan 4.420 nan 0.000 0.261 100 P C 1.000 178.220 177.300 -0.133 0.000 1.183 100 P CA 0.467 63.449 63.100 -0.198 0.000 0.761 100 P CB 0.495 32.087 31.700 -0.181 0.000 0.785 101 T N 1.580 116.130 114.554 -0.007 0.000 2.653 101 T HA -0.244 4.106 4.350 0.000 0.000 0.268 101 T C 1.829 176.540 174.700 0.018 0.000 1.035 101 T CA 2.490 64.608 62.100 0.029 0.000 1.154 101 T CB -1.060 67.843 68.868 0.058 0.000 0.862 101 T HN 0.612 nan 8.240 nan 0.000 0.441 102 T N -0.747 113.824 114.554 0.028 0.000 2.929 102 T HA -0.109 4.241 4.350 0.000 0.000 0.271 102 T C 1.891 176.604 174.700 0.021 0.000 1.085 102 T CA 1.275 63.400 62.100 0.042 0.000 1.125 102 T CB -0.918 67.997 68.868 0.078 0.000 0.874 102 T HN 0.492 nan 8.240 nan 0.000 0.494 103 C N 1.223 120.493 119.300 -0.050 0.000 2.906 103 C HA 0.723 5.183 4.460 0.000 0.000 0.274 103 C C 2.754 177.659 174.990 -0.143 0.000 1.257 103 C CA -0.614 58.346 59.018 -0.096 0.000 1.695 103 C CB -1.176 26.436 27.740 -0.213 0.000 1.958 103 C HN 0.724 nan 8.230 nan 0.000 0.619 104 A N 2.041 124.814 122.820 -0.079 0.000 2.248 104 A HA -0.142 4.178 4.320 0.000 0.000 0.210 104 A C 1.525 179.135 177.584 0.043 0.000 1.174 104 A CA 1.410 53.458 52.037 0.017 0.000 0.750 104 A CB -0.893 18.229 19.000 0.202 0.000 0.780 104 A HN 0.886 nan 8.150 nan 0.000 0.478 105 N N -2.010 116.697 118.700 0.012 0.000 2.280 105 N HA 0.083 4.823 4.740 0.000 0.000 0.192 105 N C -0.045 175.472 175.510 0.011 0.000 1.109 105 N CA 0.521 53.590 53.050 0.032 0.000 0.855 105 N CB 0.290 38.800 38.487 0.039 0.000 0.974 105 N HN 0.089 nan 8.380 nan 0.000 0.482 106 D N -0.775 119.605 120.400 -0.033 0.000 3.220 106 D HA 0.222 4.862 4.640 0.000 0.000 0.309 106 D C -2.109 174.149 176.300 -0.069 0.000 1.276 106 D CA -1.736 52.260 54.000 -0.007 0.000 0.736 106 D CB 0.681 41.512 40.800 0.051 0.000 1.304 106 D HN -0.091 nan 8.370 nan 0.000 0.582 107 P HA -0.169 nan 4.420 nan 0.000 0.215 107 P C 1.710 178.902 177.300 -0.181 0.000 1.157 107 P CA 0.756 63.623 63.100 -0.389 0.000 0.874 107 P CB 0.439 31.617 31.700 -0.870 0.000 0.790 108 V N -0.066 119.755 119.914 -0.155 0.000 2.255 108 V HA -0.233 3.887 4.120 0.000 0.000 0.247 108 V C 2.588 178.671 176.094 -0.018 0.000 1.051 108 V CA 2.615 64.835 62.300 -0.132 0.000 1.018 108 V CB -1.913 29.756 31.823 -0.257 0.000 0.641 108 V HN 0.206 nan 8.190 nan 0.000 0.445 109 G N -1.312 107.575 108.800 0.145 0.000 2.418 109 G HA2 -0.296 3.664 3.960 0.000 0.000 0.217 109 G HA3 -0.296 3.664 3.960 0.000 0.000 0.217 109 G C 1.533 176.435 174.900 0.003 0.000 1.158 109 G CA 0.917 46.140 45.100 0.204 0.000 0.771 109 G HN 0.436 nan 8.290 nan 0.000 0.545 110 F N 2.706 122.547 119.950 -0.182 0.000 2.027 110 F HA -0.262 4.265 4.527 0.000 0.000 0.297 110 F C 3.196 178.759 175.800 -0.394 0.000 1.129 110 F CA 2.843 60.631 58.000 -0.354 0.000 1.195 110 F CB -0.761 37.945 39.000 -0.490 0.000 0.960 110 F HN 0.257 nan 8.300 nan 0.000 0.485 111 T N -1.008 113.456 114.554 -0.149 0.000 2.822 111 T HA -0.242 4.108 4.350 0.000 0.000 0.270 111 T C 2.043 176.724 174.700 -0.033 0.000 1.064 111 T CA 1.837 63.903 62.100 -0.057 0.000 1.131 111 T CB -0.995 67.968 68.868 0.158 0.000 0.858 111 T HN 0.419 nan 8.240 nan 0.000 0.483 112 L N -0.013 121.172 121.223 -0.063 0.000 2.131 112 L HA 0.123 4.463 4.340 0.000 0.000 0.206 112 L C 3.106 179.938 176.870 -0.062 0.000 1.087 112 L CA 1.161 55.992 54.840 -0.015 0.000 0.767 112 L CB -0.300 41.767 42.059 0.014 0.000 0.917 112 L HN 0.211 nan 8.230 nan 0.000 0.441 113 R N -0.705 119.686 120.500 -0.181 0.000 2.254 113 R HA 0.111 4.451 4.340 0.000 0.000 0.195 113 R C 0.175 176.340 176.300 -0.226 0.000 0.957 113 R CA 0.046 56.034 56.100 -0.186 0.000 1.024 113 R CB -0.055 30.114 30.300 -0.218 0.000 0.952 113 R HN 0.349 nan 8.270 nan 0.000 0.484 114 N N 0.723 119.207 118.700 -0.359 0.000 2.472 114 N HA 0.208 4.948 4.740 0.000 0.000 0.289 114 N C -0.734 174.875 175.510 0.164 0.000 1.156 114 N CA -0.092 52.815 53.050 -0.237 0.000 0.940 114 N CB 1.869 39.868 38.487 -0.814 0.000 1.200 114 N HN -0.215 nan 8.380 nan 0.000 0.511 115 T N 0.516 115.234 114.554 0.273 0.000 2.792 115 T HA 0.292 4.642 4.350 0.000 0.000 0.280 115 T C -0.010 174.858 174.700 0.281 0.000 0.990 115 T CA -0.503 61.749 62.100 0.253 0.000 0.960 115 T CB 1.236 70.189 68.868 0.141 0.000 0.939 115 T HN 0.067 nan 8.240 nan 0.000 0.439 116 V N 3.285 123.258 119.914 0.098 0.000 2.408 116 V HA 0.141 4.261 4.120 0.000 0.000 0.267 116 V C 1.036 177.101 176.094 -0.049 0.000 1.047 116 V CA -0.918 61.305 62.300 -0.129 0.000 0.937 116 V CB 0.595 32.212 31.823 -0.344 0.000 0.999 116 V HN 1.105 nan 8.190 nan 0.000 0.472 117 C N 5.870 125.157 119.300 -0.022 0.000 2.633 117 C HA 0.099 4.559 4.460 0.000 0.000 0.415 117 C C 2.266 177.239 174.990 -0.028 0.000 1.393 117 C CA 0.455 59.473 59.018 -0.001 0.000 1.700 117 C CB -0.094 27.660 27.740 0.022 0.000 2.541 117 C HN 1.105 nan 8.230 nan 0.000 0.603 118 T N 2.845 117.390 114.554 -0.015 0.000 3.077 118 T HA -0.065 4.285 4.350 0.000 0.000 0.269 118 T C 1.109 175.798 174.700 -0.018 0.000 1.146 118 T CA 1.702 63.790 62.100 -0.020 0.000 1.091 118 T CB -0.161 68.700 68.868 -0.011 0.000 0.892 118 T HN 0.647 nan 8.240 nan 0.000 0.533 119 V N 0.861 120.768 119.914 -0.012 0.000 2.870 119 V HA 0.015 4.135 4.120 0.000 0.000 0.232 119 V C 3.098 179.186 176.094 -0.010 0.000 1.161 119 V CA 0.543 62.838 62.300 -0.009 0.000 1.204 119 V CB -0.517 31.306 31.823 -0.000 0.000 1.003 119 V HN 0.746 nan 8.190 nan 0.000 0.499 120 c N 1.282 119.880 118.600 -0.004 0.000 2.422 120 c HA 0.269 4.839 4.570 0.000 0.000 0.279 120 c C 2.249 176.326 174.090 -0.021 0.000 1.305 120 c CA 0.341 56.669 56.329 -0.001 0.000 1.757 120 c CB -1.196 41.325 42.510 0.017 0.000 1.962 120 c HN 1.157 nan 8.230 nan 0.000 0.499 121 G N 0.000 108.774 108.800 -0.043 0.000 2.176 121 G HA2 -0.242 3.718 3.960 0.000 0.000 0.253 121 G HA3 -0.242 3.718 3.960 0.000 0.000 0.253 121 G C -0.087 174.730 174.900 -0.139 0.000 0.979 121 G CA 0.528 45.577 45.100 -0.086 0.000 0.641 121 G HN 0.605 nan 8.290 nan 0.000 0.530 122 M N -0.699 118.851 119.600 -0.083 0.000 2.528 122 M HA 0.583 5.063 4.480 0.000 0.000 0.318 122 M C 0.106 176.396 176.300 -0.016 0.000 1.195 122 M CA -1.018 54.238 55.300 -0.073 0.000 1.000 122 M CB 0.967 33.599 32.600 0.053 0.000 1.615 122 M HN 0.157 nan 8.290 nan 0.000 0.469 123 W N 1.578 122.975 121.300 0.161 0.000 2.257 123 W HA 0.095 4.755 4.660 0.000 0.000 0.337 123 W C 0.272 176.912 176.519 0.202 0.000 1.321 123 W CA -0.119 57.346 57.345 0.200 0.000 1.267 123 W CB -0.067 29.583 29.460 0.317 0.000 1.187 123 W HN 0.348 nan 8.180 nan 0.000 0.565 124 K N 1.982 122.622 120.400 0.401 0.000 2.412 124 K HA 0.317 4.637 4.320 0.000 0.000 0.281 124 K C 1.002 177.786 176.600 0.307 0.000 1.027 124 K CA 1.380 57.825 56.287 0.264 0.000 0.989 124 K CB 0.467 33.077 32.500 0.183 0.000 0.935 124 K HN 0.651 nan 8.250 nan 0.000 0.475 125 G N 2.658 111.565 108.800 0.179 0.000 2.253 125 G HA2 -0.297 3.663 3.960 0.000 0.000 0.251 125 G HA3 -0.297 3.663 3.960 0.000 0.000 0.251 125 G C 0.183 175.002 174.900 -0.134 0.000 0.998 125 G CA 0.314 45.427 45.100 0.022 0.000 0.621 125 G HN 0.583 nan 8.290 nan 0.000 0.524 126 Y N 0.257 120.683 120.300 0.210 0.000 2.716 126 Y HA 0.504 5.054 4.550 0.000 0.000 0.260 126 Y C 1.561 177.591 175.900 0.217 0.000 1.141 126 Y CA 0.275 58.510 58.100 0.224 0.000 1.168 126 Y CB 1.273 39.919 38.460 0.310 0.000 1.189 126 Y HN 0.821 nan 8.280 nan 0.000 0.549 127 G N -1.422 107.536 108.800 0.262 0.000 3.784 127 G HA2 -0.104 3.856 3.960 0.000 0.000 0.220 127 G HA3 -0.104 3.856 3.960 0.000 0.000 0.220 127 G C -0.588 174.397 174.900 0.142 0.000 0.895 127 G CA -0.441 44.778 45.100 0.198 0.000 0.939 127 G HN 0.205 nan 8.290 nan 0.000 0.708 128 c N 1.132 119.811 118.600 0.132 0.000 2.364 128 c HA 0.834 5.405 4.570 0.000 0.000 0.356 128 c C 1.383 175.509 174.090 0.061 0.000 1.201 128 c CA 1.157 57.540 56.329 0.090 0.000 2.227 128 c CB 0.602 43.169 42.510 0.094 0.000 2.387 128 c HN 1.329 nan 8.230 nan 0.000 0.546 129 S N 0.000 115.727 115.700 0.045 0.000 2.498 129 S HA 0.000 4.470 4.470 0.000 0.000 0.327 129 S CA 0.000 58.219 58.200 0.032 0.000 1.107 129 S CB 0.000 63.217 63.200 0.029 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517