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_G 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 0.000 177.604 177.584 0.034 0.000 1.274 9 A CA 0.000 52.066 52.037 0.049 0.000 0.836 9 A CB 0.000 19.037 19.000 0.062 0.000 0.831 10 N N 1.380 120.092 118.700 0.019 0.000 2.166 10 N HA -0.092 4.647 4.740 -0.000 0.000 0.186 10 N C 1.703 177.195 175.510 -0.030 0.000 1.019 10 N CA 1.721 54.764 53.050 -0.012 0.000 0.856 10 N CB -0.252 38.224 38.487 -0.018 0.000 0.993 10 N HN 0.480 nan 8.380 nan 0.000 0.426 11 S N 0.293 115.990 115.700 -0.004 0.000 2.368 11 S HA -0.068 4.402 4.470 -0.000 0.000 0.224 11 S C 2.063 176.671 174.600 0.014 0.000 1.029 11 S CA 1.189 59.393 58.200 0.006 0.000 0.988 11 S CB -0.331 62.885 63.200 0.026 0.000 0.838 11 S HN 0.397 nan 8.310 nan 0.000 0.462 12 T N 2.207 116.772 114.554 0.018 0.000 2.674 12 T HA -0.074 4.276 4.350 -0.000 0.000 0.265 12 T C 1.978 176.681 174.700 0.004 0.000 1.039 12 T CA 1.473 63.591 62.100 0.030 0.000 1.150 12 T CB -0.434 68.453 68.868 0.031 0.000 0.864 12 T HN 0.210 nan 8.240 nan 0.000 0.427 13 V N 1.569 121.430 119.914 -0.089 0.000 2.295 13 V HA -0.112 4.008 4.120 -0.000 0.000 0.246 13 V C 2.502 178.521 176.094 -0.126 0.000 1.049 13 V CA 1.527 63.681 62.300 -0.244 0.000 1.024 13 V CB -0.787 30.800 31.823 -0.392 0.000 0.648 13 V HN 0.418 nan 8.190 nan 0.000 0.447 14 L N -0.117 121.030 121.223 -0.128 0.000 2.141 14 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 14 L C 2.701 179.481 176.870 -0.151 0.000 1.094 14 L CA 1.551 56.287 54.840 -0.173 0.000 0.763 14 L CB -0.539 41.417 42.059 -0.172 0.000 0.908 14 L HN 0.366 nan 8.230 nan 0.000 0.437 15 S N -0.107 115.568 115.700 -0.040 0.000 2.345 15 S HA -0.203 4.267 4.470 -0.000 0.000 0.220 15 S C 1.968 176.620 174.600 0.086 0.000 1.031 15 S CA 1.099 59.319 58.200 0.033 0.000 0.996 15 S CB -0.313 62.982 63.200 0.158 0.000 0.882 15 S HN 0.422 nan 8.310 nan 0.000 0.445 16 F N 2.067 122.010 119.950 -0.011 0.000 2.091 16 F HA -0.172 4.355 4.527 -0.000 0.000 0.299 16 F C 2.341 178.130 175.800 -0.019 0.000 1.103 16 F CA 1.663 59.672 58.000 0.015 0.000 1.228 16 F CB -1.021 37.962 39.000 -0.030 0.000 0.984 16 F HN 0.327 nan 8.300 nan 0.000 0.477 17 C N 0.555 119.647 119.300 -0.347 0.000 2.450 17 C HA 0.109 4.569 4.460 -0.000 0.000 0.279 17 C C 3.161 177.912 174.990 -0.398 0.000 1.335 17 C CA 0.728 59.472 59.018 -0.457 0.000 1.749 17 C CB -1.830 25.740 27.740 -0.284 0.000 1.963 17 C HN 0.657 nan 8.230 nan 0.000 0.501 18 A N 0.409 122.972 122.820 -0.430 0.000 1.908 18 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 18 A C 1.707 178.941 177.584 -0.584 0.000 1.181 18 A CA 1.605 53.293 52.037 -0.582 0.000 0.627 18 A CB -0.762 17.732 19.000 -0.844 0.000 0.818 18 A HN 0.617 nan 8.150 nan 0.000 0.445 19 F N -0.088 119.790 119.950 -0.121 0.000 2.776 19 F HA 0.403 4.930 4.527 -0.000 0.000 0.300 19 F C 1.494 177.221 175.800 -0.121 0.000 1.116 19 F CA -0.094 57.852 58.000 -0.091 0.000 1.375 19 F CB -0.027 38.942 39.000 -0.052 0.000 1.109 19 F HN 0.184 nan 8.300 nan 0.000 0.585 20 A N 0.739 123.494 122.820 -0.108 0.000 2.445 20 A HA 0.259 4.579 4.320 -0.000 0.000 0.242 20 A C 1.613 179.156 177.584 -0.068 0.000 1.075 20 A CA 0.106 52.053 52.037 -0.151 0.000 0.777 20 A CB 0.309 19.095 19.000 -0.357 0.000 1.013 20 A HN 0.287 nan 8.150 nan 0.000 0.493 21 V N -0.836 119.061 119.914 -0.029 0.000 2.568 21 V HA -0.047 4.073 4.120 -0.000 0.000 0.253 21 V C 0.561 176.650 176.094 -0.008 0.000 1.072 21 V CA 2.127 64.424 62.300 -0.005 0.000 1.084 21 V CB -0.601 31.226 31.823 0.007 0.000 0.676 21 V HN 0.790 nan 8.190 nan 0.000 0.469 22 D N -0.130 120.254 120.400 -0.028 0.000 2.389 22 D HA 0.353 4.993 4.640 -0.000 0.000 0.256 22 D C -2.117 174.153 176.300 -0.050 0.000 1.239 22 D CA -2.004 51.991 54.000 -0.008 0.000 0.925 22 D CB 2.129 42.936 40.800 0.010 0.000 1.145 22 D HN 0.057 nan 8.370 nan 0.000 0.542 23 P HA -0.138 nan 4.420 nan 0.000 0.213 23 P C 1.269 178.504 177.300 -0.107 0.000 1.170 23 P CA 1.835 64.842 63.100 -0.154 0.000 0.902 23 P CB 0.266 31.843 31.700 -0.206 0.000 0.789 24 A N 0.027 122.818 122.820 -0.048 0.000 1.903 24 A HA -0.313 4.007 4.320 -0.000 0.000 0.219 24 A C 2.306 179.934 177.584 0.074 0.000 1.191 24 A CA 2.519 54.566 52.037 0.017 0.000 0.638 24 A CB -1.449 17.597 19.000 0.078 0.000 0.823 24 A HN 0.180 nan 8.150 nan 0.000 0.451 25 K N -0.674 119.757 120.400 0.052 0.000 2.155 25 K HA 0.031 4.351 4.320 -0.000 0.000 0.203 25 K C 2.113 178.767 176.600 0.091 0.000 1.052 25 K CA 0.994 57.319 56.287 0.063 0.000 0.948 25 K CB -0.290 32.237 32.500 0.046 0.000 0.728 25 K HN 0.391 nan 8.250 nan 0.000 0.448 26 A N 0.419 123.262 122.820 0.038 0.000 1.902 26 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 26 A C 2.013 179.800 177.584 0.338 0.000 1.181 26 A CA 1.270 53.336 52.037 0.049 0.000 0.623 26 A CB -0.796 17.927 19.000 -0.462 0.000 0.818 26 A HN 0.530 nan 8.150 nan 0.000 0.443 27 Y N 0.685 121.036 120.300 0.085 0.000 2.163 27 Y HA -0.162 4.388 4.550 -0.000 0.000 0.288 27 Y C 2.365 178.390 175.900 0.208 0.000 1.136 27 Y CA 2.037 60.224 58.100 0.146 0.000 1.147 27 Y CB -0.423 38.037 38.460 0.001 0.000 0.987 27 Y HN 0.368 nan 8.280 nan 0.000 0.509 28 K N 0.075 120.528 120.400 0.089 0.000 2.001 28 K HA -0.241 4.079 4.320 -0.000 0.000 0.214 28 K C 1.842 178.442 176.600 -0.001 0.000 1.050 28 K CA 2.210 58.488 56.287 -0.015 0.000 0.934 28 K CB -0.470 32.050 32.500 0.033 0.000 0.718 28 K HN 0.294 nan 8.250 nan 0.000 0.443 29 D N -0.364 120.090 120.400 0.091 0.000 2.116 29 D HA -0.213 4.427 4.640 -0.000 0.000 0.193 29 D C 1.837 178.183 176.300 0.077 0.000 0.998 29 D CA 1.364 55.420 54.000 0.094 0.000 0.836 29 D CB -0.398 40.503 40.800 0.168 0.000 0.951 29 D HN 0.339 nan 8.370 nan 0.000 0.449 30 Y N 1.816 122.136 120.300 0.034 0.000 2.081 30 Y HA -0.239 4.311 4.550 -0.000 0.000 0.280 30 Y C 2.315 178.135 175.900 -0.133 0.000 1.163 30 Y CA 1.540 59.614 58.100 -0.042 0.000 1.135 30 Y CB -0.623 37.880 38.460 0.071 0.000 0.970 30 Y HN -0.080 nan 8.280 nan 0.000 0.498 31 L N -0.058 120.972 121.223 -0.321 0.000 2.083 31 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 31 L C 2.780 179.478 176.870 -0.287 0.000 1.083 31 L CA 1.093 55.683 54.840 -0.417 0.000 0.752 31 L CB -1.054 40.785 42.059 -0.367 0.000 0.899 31 L HN 0.376 nan 8.230 nan 0.000 0.433 32 A N -0.862 121.846 122.820 -0.187 0.000 2.070 32 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 32 A C 2.336 179.836 177.584 -0.139 0.000 1.159 32 A CA 1.686 53.646 52.037 -0.127 0.000 0.656 32 A CB -0.373 18.584 19.000 -0.072 0.000 0.800 32 A HN 0.370 nan 8.150 nan 0.000 0.453 33 S N -1.640 113.947 115.700 -0.189 0.000 2.593 33 S HA 0.355 4.825 4.470 -0.000 0.000 0.217 33 S C 1.368 175.835 174.600 -0.221 0.000 0.966 33 S CA 0.763 58.854 58.200 -0.181 0.000 0.914 33 S CB 0.063 63.151 63.200 -0.187 0.000 0.776 33 S HN 1.553 nan 8.310 nan 0.000 0.523 34 G N 1.249 109.891 108.800 -0.263 0.000 2.157 34 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.239 34 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.239 34 G C 0.349 175.039 174.900 -0.349 0.000 0.982 34 G CA -0.354 44.602 45.100 -0.240 0.000 0.650 34 G HN 0.793 nan 8.290 nan 0.000 0.527 35 G N -0.541 107.867 108.800 -0.652 0.000 2.559 35 G HA2 0.414 4.374 3.960 -0.000 0.000 0.235 35 G HA3 0.414 4.374 3.960 -0.000 0.000 0.235 35 G C 0.194 174.754 174.900 -0.567 0.000 1.266 35 G CA 0.621 45.072 45.100 -1.081 0.000 0.847 35 G HN 0.704 nan 8.290 nan 0.000 0.583 36 Q N 1.344 121.057 119.800 -0.144 0.000 2.286 36 Q HA 0.274 4.614 4.340 -0.000 0.000 0.257 36 Q C -2.170 173.991 176.000 0.269 0.000 0.941 36 Q CA -1.522 54.324 55.803 0.072 0.000 0.912 36 Q CB 0.992 29.790 28.738 0.101 0.000 1.192 36 Q HN 0.222 nan 8.270 nan 0.000 0.410 37 P HA -0.046 nan 4.420 nan 0.000 0.268 37 P C -0.726 176.721 177.300 0.246 0.000 1.208 37 P CA 0.314 63.569 63.100 0.259 0.000 0.777 37 P CB 0.446 32.228 31.700 0.138 0.000 0.875 38 I N 1.456 122.182 120.570 0.260 0.000 2.533 38 I HA 0.049 4.219 4.170 -0.000 0.000 0.284 38 I C 1.407 177.537 176.117 0.022 0.000 1.109 38 I CA 0.402 61.743 61.300 0.069 0.000 1.412 38 I CB 0.257 38.194 38.000 -0.106 0.000 1.396 38 I HN 0.443 nan 8.210 nan 0.000 0.543 39 T N 1.858 116.424 114.554 0.019 0.000 2.876 39 T HA 0.354 4.704 4.350 -0.000 0.000 0.277 39 T C 0.605 175.309 174.700 0.007 0.000 0.997 39 T CA -0.646 61.464 62.100 0.017 0.000 0.966 39 T CB 1.308 70.198 68.868 0.036 0.000 1.312 39 T HN 0.637 nan 8.240 nan 0.000 0.598 40 N N -0.838 117.882 118.700 0.033 0.000 2.815 40 N HA -0.139 4.601 4.740 -0.000 0.000 0.249 40 N C -0.364 175.179 175.510 0.055 0.000 1.114 40 N CA 0.438 53.514 53.050 0.043 0.000 0.717 40 N CB -2.242 36.260 38.487 0.024 0.000 1.074 40 N HN 0.749 nan 8.380 nan 0.000 0.555 41 C N 0.158 119.506 119.300 0.080 0.000 2.500 41 C HA 0.555 5.015 4.460 -0.000 0.000 0.367 41 C C 1.495 176.643 174.990 0.263 0.000 1.283 41 C CA -1.006 58.087 59.018 0.126 0.000 2.456 41 C CB 0.994 28.743 27.740 0.017 0.000 2.457 41 C HN 0.254 nan 8.230 nan 0.000 0.632 42 V N 0.674 120.748 119.914 0.267 0.000 2.432 42 V HA 0.461 4.581 4.120 -0.000 0.000 0.275 42 V C -0.277 175.912 176.094 0.158 0.000 1.043 42 V CA -0.455 61.957 62.300 0.187 0.000 0.925 42 V CB 0.561 32.457 31.823 0.121 0.000 0.985 42 V HN 0.851 nan 8.190 nan 0.000 0.466 43 K N 5.193 125.565 120.400 -0.046 0.000 2.172 43 K HA 0.555 4.875 4.320 -0.000 0.000 0.276 43 K C -0.424 176.059 176.600 -0.195 0.000 1.013 43 K CA -0.801 55.260 56.287 -0.376 0.000 0.913 43 K CB 1.074 33.352 32.500 -0.371 0.000 1.055 43 K HN 0.730 nan 8.250 nan 0.000 0.461 44 M N 3.984 123.455 119.600 -0.216 0.000 2.318 44 M HA 0.274 4.754 4.480 -0.000 0.000 0.347 44 M C -0.673 175.539 176.300 -0.146 0.000 1.175 44 M CA -1.000 54.225 55.300 -0.124 0.000 1.075 44 M CB 0.770 33.303 32.600 -0.111 0.000 1.614 44 M HN 0.374 nan 8.290 nan 0.000 0.456 45 L N 2.905 124.062 121.223 -0.111 0.000 2.264 45 L HA 0.376 4.716 4.340 -0.000 0.000 0.289 45 L C -0.665 176.144 176.870 -0.102 0.000 1.044 45 L CA 0.220 54.999 54.840 -0.101 0.000 0.807 45 L CB 0.958 42.971 42.059 -0.077 0.000 1.192 45 L HN 0.723 nan 8.230 nan 0.000 0.425 46 C N 0.867 120.107 119.300 -0.101 0.000 2.456 46 C HA 0.543 5.003 4.460 -0.000 0.000 0.325 46 C C 1.556 176.482 174.990 -0.106 0.000 1.217 46 C CA -0.349 58.616 59.018 -0.089 0.000 1.687 46 C CB 1.501 29.195 27.740 -0.076 0.000 2.270 46 C HN 0.937 nan 8.230 nan 0.000 0.499 47 T N -2.178 112.299 114.554 -0.128 0.000 3.037 47 T HA 0.129 4.479 4.350 -0.000 0.000 0.251 47 T C 0.456 174.839 174.700 -0.528 0.000 1.079 47 T CA 0.817 62.742 62.100 -0.292 0.000 1.067 47 T CB -0.076 68.606 68.868 -0.311 0.000 0.948 47 T HN 0.795 nan 8.240 nan 0.000 0.496 48 H N 1.487 120.534 119.070 -0.039 0.000 2.821 48 H HA 0.416 4.972 4.556 -0.000 0.000 0.373 48 H C -0.313 174.996 175.328 -0.032 0.000 1.165 48 H CA -0.563 55.466 56.048 -0.031 0.000 1.154 48 H CB 1.847 31.592 29.762 -0.028 0.000 1.765 48 H HN 0.295 nan 8.280 nan 0.000 0.549 49 T N -0.127 114.484 114.554 0.095 0.000 2.913 49 T HA 0.432 4.782 4.350 -0.000 0.000 0.297 49 T C 0.966 175.697 174.700 0.051 0.000 1.029 49 T CA -0.452 61.677 62.100 0.048 0.000 1.104 49 T CB 1.374 70.263 68.868 0.036 0.000 0.964 49 T HN 0.645 nan 8.240 nan 0.000 0.532 50 G N 0.486 109.305 108.800 0.031 0.000 2.702 50 G HA2 0.448 4.407 3.960 -0.000 0.000 0.254 50 G HA3 0.448 4.407 3.960 -0.000 0.000 0.254 50 G C 1.167 176.081 174.900 0.023 0.000 1.380 50 G CA -0.138 44.975 45.100 0.022 0.000 1.042 50 G HN 0.894 nan 8.290 nan 0.000 0.557 51 T N -3.353 111.212 114.554 0.019 0.000 2.962 51 T HA 0.227 4.577 4.350 -0.000 0.000 0.270 51 T C 1.876 176.594 174.700 0.030 0.000 1.088 51 T CA 1.377 63.488 62.100 0.019 0.000 1.127 51 T CB -0.268 68.606 68.868 0.011 0.000 0.883 51 T HN 2.197 nan 8.240 nan 0.000 0.493 52 G N 0.969 109.793 108.800 0.040 0.000 2.136 52 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.242 52 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.242 52 G C -0.133 174.801 174.900 0.058 0.000 0.989 52 G CA -0.075 45.062 45.100 0.062 0.000 0.682 52 G HN 0.663 nan 8.290 nan 0.000 0.522 53 Q N -0.356 119.459 119.800 0.026 0.000 2.352 53 Q HA 0.560 4.900 4.340 -0.000 0.000 0.260 53 Q C 1.719 177.694 176.000 -0.042 0.000 0.976 53 Q CA 0.309 56.095 55.803 -0.028 0.000 0.881 53 Q CB 1.220 29.941 28.738 -0.028 0.000 1.235 53 Q HN 0.555 nan 8.270 nan 0.000 0.419 54 A N 4.153 126.824 122.820 -0.248 0.000 1.849 54 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 54 A C 0.961 178.521 177.584 -0.041 0.000 1.202 54 A CA 1.311 53.094 52.037 -0.424 0.000 0.629 54 A CB -0.101 18.073 19.000 -1.377 0.000 0.834 54 A HN 0.706 nan 8.150 nan 0.000 0.447 55 I N -0.344 120.171 120.570 -0.093 0.000 2.465 55 I HA 0.464 4.634 4.170 -0.000 0.000 0.291 55 I C -0.328 175.809 176.117 0.033 0.000 1.014 55 I CA -0.327 60.991 61.300 0.030 0.000 1.093 55 I CB 2.373 40.379 38.000 0.010 0.000 1.267 55 I HN 0.393 nan 8.210 nan 0.000 0.431 56 T N 0.801 115.414 114.554 0.098 0.000 2.841 56 T HA 0.330 4.680 4.350 -0.000 0.000 0.296 56 T C 0.601 175.401 174.700 0.167 0.000 1.166 56 T CA -0.646 61.517 62.100 0.105 0.000 1.007 56 T CB 1.777 70.707 68.868 0.102 0.000 1.253 56 T HN 0.352 nan 8.240 nan 0.000 0.511 57 V N -1.658 118.342 119.914 0.143 0.000 3.129 57 V HA 0.308 4.428 4.120 -0.000 0.000 0.259 57 V C 0.872 177.154 176.094 0.314 0.000 1.116 57 V CA 1.151 63.555 62.300 0.173 0.000 1.127 57 V CB -1.435 30.445 31.823 0.096 0.000 0.742 57 V HN 1.303 nan 8.190 nan 0.000 0.474 58 T N -3.545 111.151 114.554 0.236 0.000 2.900 58 T HA 0.602 4.952 4.350 -0.000 0.000 0.303 58 T C -3.407 171.220 174.700 -0.123 0.000 1.142 58 T CA -2.096 60.014 62.100 0.017 0.000 1.007 58 T CB 1.887 70.733 68.868 -0.038 0.000 1.156 58 T HN 0.033 nan 8.240 nan 0.000 0.490 59 P HA 0.173 nan 4.420 nan 0.000 0.260 59 P C 0.002 177.243 177.300 -0.099 0.000 1.172 59 P CA 0.319 63.236 63.100 -0.305 0.000 0.760 59 P CB 0.233 31.686 31.700 -0.412 0.000 0.773 60 E N 1.535 121.728 120.200 -0.012 0.000 2.876 60 E HA 0.181 4.531 4.350 -0.000 0.000 0.208 60 E C 0.106 176.722 176.600 0.027 0.000 0.981 60 E CA -0.418 55.989 56.400 0.011 0.000 1.174 60 E CB 0.629 30.348 29.700 0.032 0.000 1.047 60 E HN 0.395 nan 8.360 nan 0.000 0.477 61 A N 2.418 125.247 122.820 0.016 0.000 2.546 61 A HA 0.155 4.474 4.320 -0.000 0.000 0.243 61 A C 0.737 178.333 177.584 0.021 0.000 1.063 61 A CA -0.111 51.940 52.037 0.023 0.000 0.757 61 A CB -0.084 18.910 19.000 -0.009 0.000 0.991 61 A HN 0.271 nan 8.150 nan 0.000 0.503 62 N N 2.231 120.952 118.700 0.035 0.000 2.620 62 N HA 0.272 5.011 4.740 -0.000 0.000 0.307 62 N C 0.906 176.432 175.510 0.026 0.000 1.316 62 N CA -0.468 52.602 53.050 0.033 0.000 0.931 62 N CB -0.046 38.468 38.487 0.045 0.000 1.116 62 N HN 0.496 nan 8.380 nan 0.000 0.573 63 M N -0.638 118.979 119.600 0.028 0.000 2.267 63 M HA -0.085 4.395 4.480 -0.000 0.000 0.263 63 M C -0.121 176.194 176.300 0.025 0.000 1.063 63 M CA 1.550 56.863 55.300 0.022 0.000 1.090 63 M CB -0.327 32.288 32.600 0.025 0.000 1.392 63 M HN 0.487 nan 8.290 nan 0.000 0.422 64 D N -0.446 119.977 120.400 0.038 0.000 2.398 64 D HA 0.109 4.749 4.640 -0.000 0.000 0.210 64 D C 0.387 176.704 176.300 0.027 0.000 1.094 64 D CA 0.288 54.312 54.000 0.040 0.000 0.839 64 D CB 0.530 41.370 40.800 0.066 0.000 0.963 64 D HN 0.490 nan 8.370 nan 0.000 0.506 65 Q N 0.046 119.860 119.800 0.024 0.000 2.814 65 Q HA 0.510 4.850 4.340 -0.000 0.000 0.283 65 Q C -0.392 175.605 176.000 -0.005 0.000 1.071 65 Q CA -0.867 54.943 55.803 0.011 0.000 0.849 65 Q CB 1.871 30.637 28.738 0.047 0.000 1.437 65 Q HN -0.203 nan 8.270 nan 0.000 0.492 66 E N 0.167 120.368 120.200 0.002 0.000 2.340 66 E HA 0.463 4.813 4.350 -0.000 0.000 0.273 66 E C -1.405 175.166 176.600 -0.048 0.000 0.891 66 E CA -0.552 55.804 56.400 -0.075 0.000 0.757 66 E CB 2.420 32.060 29.700 -0.099 0.000 1.231 66 E HN 0.400 nan 8.360 nan 0.000 0.439 67 S N 1.609 117.206 115.700 -0.173 0.000 2.449 67 S HA 0.621 5.091 4.470 -0.000 0.000 0.310 67 S C -0.795 173.703 174.600 -0.170 0.000 1.096 67 S CA -0.544 57.633 58.200 -0.037 0.000 1.095 67 S CB 0.193 63.382 63.200 -0.017 0.000 1.007 67 S HN 0.239 nan 8.310 nan 0.000 0.474 68 F N 0.924 120.940 119.950 0.109 0.000 2.538 68 F HA 0.588 5.115 4.527 -0.000 0.000 0.325 68 F C 1.108 177.002 175.800 0.157 0.000 1.066 68 F CA -0.877 57.185 58.000 0.103 0.000 0.946 68 F CB 1.013 40.043 39.000 0.050 0.000 1.199 68 F HN 0.612 nan 8.300 nan 0.000 0.473 69 G N 0.925 109.912 108.800 0.312 0.000 2.334 69 G HA2 0.355 4.315 3.960 -0.000 0.000 0.261 69 G HA3 0.355 4.315 3.960 -0.000 0.000 0.261 69 G C 0.915 175.854 174.900 0.065 0.000 1.257 69 G CA 0.016 45.205 45.100 0.147 0.000 0.935 69 G HN 0.974 nan 8.290 nan 0.000 0.480 70 G N 3.015 111.779 108.800 -0.059 0.000 2.839 70 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.221 70 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.221 70 G C 2.126 177.025 174.900 -0.002 0.000 1.271 70 G CA 2.092 47.178 45.100 -0.023 0.000 0.789 70 G HN 1.223 nan 8.290 nan 0.000 0.659 71 A N -0.025 122.774 122.820 -0.035 0.000 1.915 71 A HA -0.194 4.125 4.320 -0.000 0.000 0.220 71 A C 2.656 180.231 177.584 -0.014 0.000 1.198 71 A CA 3.032 55.059 52.037 -0.017 0.000 0.647 71 A CB -1.226 17.754 19.000 -0.034 0.000 0.825 71 A HN 0.731 nan 8.150 nan 0.000 0.456 72 S N -1.752 113.947 115.700 -0.002 0.000 2.428 72 S HA -0.245 4.225 4.470 -0.000 0.000 0.240 72 S C 1.675 176.251 174.600 -0.039 0.000 1.036 72 S CA 1.823 60.025 58.200 0.003 0.000 1.009 72 S CB -0.712 62.531 63.200 0.072 0.000 0.803 72 S HN 0.720 nan 8.310 nan 0.000 0.486 73 C N -0.079 119.201 119.300 -0.033 0.000 2.609 73 C HA 0.389 4.849 4.460 -0.000 0.000 0.305 73 C C 1.620 176.567 174.990 -0.072 0.000 1.319 73 C CA -0.967 58.004 59.018 -0.078 0.000 1.793 73 C CB -1.416 26.293 27.740 -0.052 0.000 2.260 73 C HN 0.783 nan 8.230 nan 0.000 0.535 74 c N 3.628 122.219 118.600 -0.014 0.000 2.662 74 c HA 0.206 4.776 4.570 -0.000 0.000 0.402 74 c C 1.996 176.032 174.090 -0.091 0.000 1.397 74 c CA -0.278 56.069 56.329 0.030 0.000 1.575 74 c CB -1.484 41.110 42.510 0.141 0.000 2.406 74 c HN 0.631 nan 8.230 nan 0.000 0.609 75 L N 6.088 127.166 121.223 -0.242 0.000 2.081 75 L HA -0.069 4.271 4.340 -0.000 0.000 0.212 75 L C 1.838 178.383 176.870 -0.541 0.000 1.080 75 L CA 2.171 56.719 54.840 -0.487 0.000 0.754 75 L CB -1.008 40.640 42.059 -0.684 0.000 0.893 75 L HN 0.863 nan 8.230 nan 0.000 0.433 76 Y N -1.439 118.754 120.300 -0.179 0.000 2.200 76 Y HA -0.205 4.345 4.550 -0.000 0.000 0.290 76 Y C 2.732 178.469 175.900 -0.271 0.000 1.137 76 Y CA 1.417 59.337 58.100 -0.301 0.000 1.163 76 Y CB -1.318 36.814 38.460 -0.547 0.000 0.988 76 Y HN 0.263 nan 8.280 nan 0.000 0.518 77 c N -0.163 118.459 118.600 0.036 0.000 2.440 77 c HA -0.117 4.453 4.570 -0.000 0.000 0.278 77 c C 2.675 176.610 174.090 -0.259 0.000 1.295 77 c CA 0.491 56.823 56.329 0.004 0.000 1.738 77 c CB -0.818 41.747 42.510 0.091 0.000 1.987 77 c HN 0.442 nan 8.230 nan 0.000 0.492 78 R N 0.144 120.466 120.500 -0.295 0.000 2.115 78 R HA -0.073 4.267 4.340 -0.000 0.000 0.230 78 R C 1.833 177.785 176.300 -0.581 0.000 1.111 78 R CA 1.158 57.010 56.100 -0.414 0.000 0.976 78 R CB -0.926 29.183 30.300 -0.319 0.000 0.870 78 R HN 0.517 nan 8.270 nan 0.000 0.445 79 C N -0.309 118.710 119.300 -0.469 0.000 2.626 79 C HA 0.126 4.586 4.460 -0.000 0.000 0.266 79 C C 0.184 175.003 174.990 -0.285 0.000 1.317 79 C CA -0.405 58.375 59.018 -0.397 0.000 1.716 79 C CB -1.215 26.303 27.740 -0.369 0.000 1.819 79 C HN 0.540 nan 8.230 nan 0.000 0.578 80 H N 0.268 119.262 119.070 -0.127 0.000 2.826 80 H HA -0.163 4.393 4.556 -0.000 0.000 0.306 80 H C -0.015 175.260 175.328 -0.089 0.000 1.235 80 H CA 1.522 57.519 56.048 -0.085 0.000 1.150 80 H CB -2.088 27.630 29.762 -0.073 0.000 1.409 80 H HN 0.674 nan 8.280 nan 0.000 0.420 81 I N -3.227 117.315 120.570 -0.048 0.000 3.206 81 I HA 0.545 4.715 4.170 -0.000 0.000 0.313 81 I C 0.343 176.393 176.117 -0.112 0.000 1.103 81 I CA -1.201 60.067 61.300 -0.054 0.000 0.985 81 I CB 1.938 39.888 38.000 -0.083 0.000 1.240 81 I HN -0.307 nan 8.210 nan 0.000 0.464 82 D N 0.903 121.266 120.400 -0.062 0.000 2.354 82 D HA 0.191 4.831 4.640 -0.000 0.000 0.238 82 D C -0.612 175.513 176.300 -0.291 0.000 1.250 82 D CA 0.530 54.498 54.000 -0.053 0.000 0.911 82 D CB 0.316 41.127 40.800 0.018 0.000 1.163 82 D HN 0.531 nan 8.370 nan 0.000 0.456 83 H N -0.470 118.537 119.070 -0.105 0.000 2.499 83 H HA 0.249 4.805 4.556 -0.000 0.000 0.340 83 H C -1.105 174.007 175.328 -0.361 0.000 1.148 83 H CA -1.179 54.651 56.048 -0.365 0.000 1.215 83 H CB 0.910 30.536 29.762 -0.226 0.000 1.529 83 H HN 0.199 nan 8.280 nan 0.000 0.510 84 P HA -0.034 nan 4.420 nan 0.000 0.200 84 P C -0.364 176.852 177.300 -0.141 0.000 1.198 84 P CA 0.093 63.044 63.100 -0.248 0.000 0.892 84 P CB 0.225 31.758 31.700 -0.278 0.000 0.724 90 c N 3.157 121.464 118.600 -0.489 0.000 1.798 90 c HA -0.125 4.445 4.570 -0.000 0.000 0.435 90 c C 1.181 175.236 174.090 -0.058 0.000 1.503 90 c CA 0.444 56.676 56.329 -0.162 0.000 1.518 90 c CB -1.556 40.927 42.510 -0.046 0.000 2.822 90 c HN 0.725 nan 8.230 nan 0.000 0.608 91 D N 2.644 123.033 120.400 -0.018 0.000 2.358 91 D HA -0.034 4.606 4.640 -0.000 0.000 0.241 91 D C 1.080 177.390 176.300 0.015 0.000 1.094 91 D CA 0.571 54.572 54.000 0.002 0.000 0.907 91 D CB -0.112 40.694 40.800 0.010 0.000 0.893 91 D HN 0.684 nan 8.370 nan 0.000 0.528 92 L N -1.064 120.168 121.223 0.016 0.000 2.547 92 L HA 0.157 4.497 4.340 -0.000 0.000 0.218 92 L C 1.261 178.109 176.870 -0.038 0.000 1.048 92 L CA -0.508 54.343 54.840 0.019 0.000 0.859 92 L CB -0.003 42.093 42.059 0.063 0.000 1.128 92 L HN -0.141 nan 8.230 nan 0.000 0.483 93 K N 1.117 121.489 120.400 -0.047 0.000 2.530 93 K HA -0.006 4.314 4.320 -0.000 0.000 0.280 93 K C 1.094 177.627 176.600 -0.112 0.000 1.004 93 K CA 1.094 57.331 56.287 -0.084 0.000 1.071 93 K CB 0.218 32.656 32.500 -0.104 0.000 0.876 93 K HN 0.314 nan 8.250 nan 0.000 0.487 94 G N 2.789 111.495 108.800 -0.156 0.000 2.189 94 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.267 94 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.267 94 G C -0.032 174.693 174.900 -0.291 0.000 0.975 94 G CA 0.972 45.961 45.100 -0.185 0.000 0.644 94 G HN 0.612 nan 8.290 nan 0.000 0.537 95 K N -1.419 118.786 120.400 -0.324 0.000 2.312 95 K HA 0.721 5.040 4.320 -0.000 0.000 0.236 95 K C -0.981 175.264 176.600 -0.591 0.000 1.079 95 K CA -0.973 55.109 56.287 -0.341 0.000 0.900 95 K CB 1.119 33.568 32.500 -0.085 0.000 1.297 95 K HN 0.091 nan 8.250 nan 0.000 0.498 96 Y N -0.159 120.180 120.300 0.064 0.000 2.376 96 Y HA 0.341 4.891 4.550 -0.000 0.000 0.340 96 Y C -0.485 175.489 175.900 0.123 0.000 0.965 96 Y CA -1.117 57.036 58.100 0.088 0.000 1.078 96 Y CB 1.654 40.151 38.460 0.062 0.000 1.193 96 Y HN 0.036 nan 8.280 nan 0.000 0.452 97 V N 3.472 123.563 119.914 0.295 0.000 2.407 97 V HA 0.342 4.462 4.120 -0.000 0.000 0.278 97 V C -0.489 175.812 176.094 0.346 0.000 1.037 97 V CA -0.902 61.591 62.300 0.322 0.000 0.900 97 V CB 1.224 33.235 31.823 0.314 0.000 0.983 97 V HN 0.635 nan 8.190 nan 0.000 0.459 98 Q N 4.286 124.300 119.800 0.356 0.000 2.257 98 Q HA 0.590 4.930 4.340 -0.000 0.000 0.255 98 Q C -0.781 175.388 176.000 0.282 0.000 0.920 98 Q CA -0.134 55.844 55.803 0.292 0.000 0.927 98 Q CB 1.514 30.396 28.738 0.241 0.000 1.229 98 Q HN 0.509 nan 8.270 nan 0.000 0.433 99 I N 4.032 124.635 120.570 0.055 0.000 2.509 99 I HA 0.420 4.589 4.170 -0.000 0.000 0.293 99 I C -2.351 173.556 176.117 -0.350 0.000 1.020 99 I CA -2.803 58.264 61.300 -0.388 0.000 1.088 99 I CB 1.696 39.467 38.000 -0.382 0.000 1.267 99 I HN 0.356 nan 8.210 nan 0.000 0.430 100 P HA 0.109 nan 4.420 nan 0.000 0.266 100 P C 0.877 178.059 177.300 -0.196 0.000 1.195 100 P CA 0.227 63.162 63.100 -0.275 0.000 0.768 100 P CB 0.618 32.138 31.700 -0.299 0.000 0.838 101 T N 0.723 115.237 114.554 -0.066 0.000 2.759 101 T HA -0.161 4.189 4.350 -0.000 0.000 0.269 101 T C 1.681 176.365 174.700 -0.026 0.000 1.042 101 T CA 2.271 64.354 62.100 -0.029 0.000 1.140 101 T CB -0.979 67.888 68.868 -0.002 0.000 0.864 101 T HN 0.615 nan 8.240 nan 0.000 0.455 102 T N -1.062 113.485 114.554 -0.012 0.000 3.025 102 T HA -0.078 4.272 4.350 -0.000 0.000 0.270 102 T C 1.689 176.389 174.700 -0.001 0.000 1.126 102 T CA 0.917 63.026 62.100 0.016 0.000 1.105 102 T CB -0.767 68.141 68.868 0.066 0.000 0.884 102 T HN 0.475 nan 8.240 nan 0.000 0.522 103 C N 0.809 120.061 119.300 -0.080 0.000 3.385 103 C HA 0.751 5.211 4.460 -0.000 0.000 0.288 103 C C 2.542 177.442 174.990 -0.151 0.000 1.429 103 C CA -0.714 58.246 59.018 -0.096 0.000 1.778 103 C CB -0.842 26.822 27.740 -0.127 0.000 2.503 103 C HN 0.668 nan 8.230 nan 0.000 0.646 104 A N 2.246 125.000 122.820 -0.110 0.000 2.248 104 A HA -0.144 4.176 4.320 -0.000 0.000 0.210 104 A C 1.668 179.242 177.584 -0.016 0.000 1.174 104 A CA 1.574 53.589 52.037 -0.037 0.000 0.750 104 A CB -0.804 18.273 19.000 0.127 0.000 0.780 104 A HN 0.868 nan 8.150 nan 0.000 0.478 105 N N -1.407 117.278 118.700 -0.024 0.000 2.463 105 N HA 0.013 4.753 4.740 -0.000 0.000 0.181 105 N C 0.152 175.650 175.510 -0.020 0.000 1.078 105 N CA 0.897 53.946 53.050 -0.002 0.000 0.902 105 N CB 0.104 38.597 38.487 0.010 0.000 0.970 105 N HN 0.204 nan 8.380 nan 0.000 0.451 106 D N -0.921 119.449 120.400 -0.050 0.000 2.846 106 D HA 0.282 4.922 4.640 -0.000 0.000 0.279 106 D C -2.141 174.114 176.300 -0.075 0.000 1.222 106 D CA -2.083 51.907 54.000 -0.017 0.000 0.769 106 D CB 0.907 41.743 40.800 0.060 0.000 1.299 106 D HN -0.133 nan 8.370 nan 0.000 0.537 107 P HA -0.192 nan 4.420 nan 0.000 0.214 107 P C 1.642 178.844 177.300 -0.163 0.000 1.163 107 P CA 0.753 63.625 63.100 -0.380 0.000 0.889 107 P CB 0.372 31.564 31.700 -0.847 0.000 0.790 108 V N 0.110 119.930 119.914 -0.156 0.000 2.219 108 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 108 V C 2.632 178.715 176.094 -0.019 0.000 1.053 108 V CA 2.683 64.902 62.300 -0.135 0.000 1.009 108 V CB -2.015 29.642 31.823 -0.277 0.000 0.636 108 V HN 0.204 nan 8.190 nan 0.000 0.445 109 G N -1.328 107.567 108.800 0.160 0.000 2.469 109 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.220 109 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.220 109 G C 1.538 176.479 174.900 0.068 0.000 1.136 109 G CA 1.107 46.373 45.100 0.276 0.000 0.759 109 G HN 0.478 nan 8.290 nan 0.000 0.562 110 F N 2.453 122.326 119.950 -0.127 0.000 2.046 110 F HA -0.175 4.352 4.527 -0.000 0.000 0.297 110 F C 3.161 178.768 175.800 -0.322 0.000 1.123 110 F CA 2.690 60.526 58.000 -0.274 0.000 1.199 110 F CB -0.704 38.048 39.000 -0.414 0.000 0.972 110 F HN 0.218 nan 8.300 nan 0.000 0.474 111 T N -0.658 113.854 114.554 -0.071 0.000 2.849 111 T HA -0.223 4.127 4.350 -0.000 0.000 0.270 111 T C 2.092 176.769 174.700 -0.038 0.000 1.066 111 T CA 1.759 63.827 62.100 -0.053 0.000 1.130 111 T CB -0.996 67.983 68.868 0.185 0.000 0.864 111 T HN 0.416 nan 8.240 nan 0.000 0.481 112 L N -0.150 121.050 121.223 -0.039 0.000 2.093 112 L HA 0.103 4.443 4.340 -0.000 0.000 0.208 112 L C 3.069 179.916 176.870 -0.038 0.000 1.085 112 L CA 1.268 56.112 54.840 0.007 0.000 0.755 112 L CB -0.286 41.796 42.059 0.039 0.000 0.904 112 L HN 0.188 nan 8.230 nan 0.000 0.435 113 R N -0.557 119.854 120.500 -0.148 0.000 2.317 113 R HA 0.122 4.462 4.340 -0.000 0.000 0.208 113 R C -0.133 176.029 176.300 -0.230 0.000 0.914 113 R CA -0.051 55.950 56.100 -0.164 0.000 1.060 113 R CB 0.111 30.309 30.300 -0.170 0.000 1.015 113 R HN 0.388 nan 8.270 nan 0.000 0.498 114 N N -0.281 118.244 118.700 -0.291 0.000 2.469 114 N HA 0.305 5.045 4.740 -0.000 0.000 0.286 114 N C -1.015 174.618 175.510 0.205 0.000 1.275 114 N CA -0.386 52.562 53.050 -0.169 0.000 0.790 114 N CB 2.405 40.471 38.487 -0.702 0.000 1.446 114 N HN -0.241 nan 8.380 nan 0.000 0.501 115 T N 0.403 115.154 114.554 0.328 0.000 2.824 115 T HA 0.332 4.682 4.350 -0.000 0.000 0.282 115 T C 0.048 174.901 174.700 0.255 0.000 0.993 115 T CA -0.493 61.772 62.100 0.275 0.000 0.967 115 T CB 1.682 70.641 68.868 0.150 0.000 0.960 115 T HN 0.086 nan 8.240 nan 0.000 0.441 116 V N 2.386 122.312 119.914 0.020 0.000 2.583 116 V HA 0.164 4.284 4.120 -0.000 0.000 0.287 116 V C 0.969 177.014 176.094 -0.081 0.000 1.051 116 V CA -0.845 61.317 62.300 -0.230 0.000 1.010 116 V CB 1.014 32.613 31.823 -0.373 0.000 0.988 116 V HN 1.118 nan 8.190 nan 0.000 0.478 117 C N 5.472 124.730 119.300 -0.070 0.000 2.629 117 C HA 0.214 4.674 4.460 -0.000 0.000 0.410 117 C C 2.093 177.058 174.990 -0.042 0.000 1.339 117 C CA 0.297 59.302 59.018 -0.021 0.000 1.810 117 C CB -0.082 27.659 27.740 0.002 0.000 2.549 117 C HN 1.096 nan 8.230 nan 0.000 0.589 118 T N 3.094 117.634 114.554 -0.023 0.000 2.915 118 T HA -0.100 4.250 4.350 -0.000 0.000 0.269 118 T C 1.545 176.232 174.700 -0.021 0.000 1.071 118 T CA 1.536 63.621 62.100 -0.025 0.000 1.132 118 T CB -0.260 68.600 68.868 -0.013 0.000 0.878 118 T HN 0.606 nan 8.240 nan 0.000 0.479 119 V N 1.765 121.671 119.914 -0.013 0.000 2.300 119 V HA -0.088 4.032 4.120 -0.000 0.000 0.241 119 V C 3.110 179.196 176.094 -0.012 0.000 1.034 119 V CA 1.554 63.849 62.300 -0.009 0.000 1.021 119 V CB -0.628 31.194 31.823 -0.001 0.000 0.662 119 V HN 0.853 nan 8.190 nan 0.000 0.458 120 C N -0.249 119.044 119.300 -0.012 0.000 2.735 120 C HA 0.606 5.066 4.460 -0.000 0.000 0.271 120 C C 1.844 176.813 174.990 -0.034 0.000 1.281 120 C CA -0.143 58.867 59.018 -0.013 0.000 1.719 120 C CB -0.347 27.394 27.740 0.002 0.000 2.024 120 C HN 0.985 nan 8.230 nan 0.000 0.566 121 G N 1.295 110.060 108.800 -0.059 0.000 2.198 121 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.257 121 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.257 121 G C -0.296 174.502 174.900 -0.171 0.000 1.042 121 G CA 0.723 45.757 45.100 -0.111 0.000 0.791 121 G HN 0.647 nan 8.290 nan 0.000 0.502 122 M N -1.601 117.916 119.600 -0.139 0.000 2.644 122 M HA 0.537 5.017 4.480 -0.000 0.000 0.304 122 M C -0.184 176.056 176.300 -0.101 0.000 1.215 122 M CA -1.077 54.136 55.300 -0.144 0.000 0.871 122 M CB 1.453 34.065 32.600 0.019 0.000 1.740 122 M HN 0.152 nan 8.290 nan 0.000 0.464 123 W N 1.867 123.276 121.300 0.181 0.000 2.417 123 W HA 0.096 4.756 4.660 -0.000 0.000 0.332 123 W C 0.297 176.971 176.519 0.258 0.000 1.413 123 W CA -0.085 57.406 57.345 0.244 0.000 1.299 123 W CB -0.160 29.517 29.460 0.361 0.000 1.304 123 W HN 0.354 nan 8.180 nan 0.000 0.565 124 K N 2.519 123.168 120.400 0.416 0.000 2.436 124 K HA 0.261 4.581 4.320 -0.000 0.000 0.282 124 K C 0.990 177.772 176.600 0.304 0.000 1.044 124 K CA 1.510 57.958 56.287 0.268 0.000 1.028 124 K CB 0.141 32.753 32.500 0.185 0.000 0.919 124 K HN 0.665 nan 8.250 nan 0.000 0.474 125 G N 3.188 112.091 108.800 0.173 0.000 2.254 125 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.225 125 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.225 125 G C -0.639 174.150 174.900 -0.185 0.000 1.003 125 G CA -0.102 44.971 45.100 -0.046 0.000 0.622 125 G HN 0.481 nan 8.290 nan 0.000 0.507 126 Y N 0.043 120.474 120.300 0.219 0.000 2.609 126 Y HA 0.525 5.075 4.550 -0.000 0.000 0.350 126 Y C 1.090 177.123 175.900 0.223 0.000 1.050 126 Y CA -0.642 57.591 58.100 0.221 0.000 1.290 126 Y CB 1.356 39.986 38.460 0.284 0.000 1.094 126 Y HN 1.198 nan 8.280 nan 0.000 0.583 127 G N 0.036 108.991 108.800 0.258 0.000 2.131 127 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.223 127 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.223 127 G C -0.031 174.960 174.900 0.152 0.000 0.990 127 G CA -0.265 44.951 45.100 0.193 0.000 0.671 127 G HN 0.722 nan 8.290 nan 0.000 0.521 128 C N 0.432 119.820 119.300 0.147 0.000 2.370 128 C HA 0.833 5.293 4.460 -0.000 0.000 0.354 128 C C 1.471 176.501 174.990 0.068 0.000 1.218 128 C CA 1.077 60.157 59.018 0.103 0.000 2.154 128 C CB 0.601 28.410 27.740 0.116 0.000 2.391 128 C HN 1.713 nan 8.230 nan 0.000 0.540 129 S N 0.000 115.729 115.700 0.049 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.221 58.200 0.035 0.000 1.107 129 S CB 0.000 63.218 63.200 0.031 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517