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 2g9t_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 0.000 177.599 177.584 0.025 0.000 1.274 9 A CA 0.000 52.059 52.037 0.036 0.000 0.836 9 A CB 0.000 19.016 19.000 0.027 0.000 0.831 10 N N 1.037 119.742 118.700 0.008 0.000 2.270 10 N HA -0.037 4.703 4.740 0.000 0.000 0.181 10 N C 1.701 177.191 175.510 -0.034 0.000 1.016 10 N CA 1.598 54.633 53.050 -0.025 0.000 0.870 10 N CB -0.282 38.184 38.487 -0.035 0.000 0.979 10 N HN 0.437 nan 8.380 nan 0.000 0.431 11 S N 0.240 115.937 115.700 -0.005 0.000 2.382 11 S HA -0.078 4.392 4.470 0.000 0.000 0.228 11 S C 1.981 176.594 174.600 0.022 0.000 1.027 11 S CA 1.257 59.463 58.200 0.010 0.000 0.991 11 S CB -0.309 62.906 63.200 0.026 0.000 0.823 11 S HN 0.412 nan 8.310 nan 0.000 0.469 12 T N 2.169 116.737 114.554 0.023 0.000 2.737 12 T HA -0.055 4.295 4.350 0.000 0.000 0.265 12 T C 2.017 176.735 174.700 0.029 0.000 1.038 12 T CA 1.428 63.552 62.100 0.040 0.000 1.144 12 T CB -0.432 68.460 68.868 0.039 0.000 0.866 12 T HN 0.258 nan 8.240 nan 0.000 0.434 13 V N 1.707 121.582 119.914 -0.065 0.000 2.295 13 V HA -0.111 4.009 4.120 0.000 0.000 0.246 13 V C 2.518 178.545 176.094 -0.111 0.000 1.049 13 V CA 1.464 63.639 62.300 -0.208 0.000 1.024 13 V CB -0.953 30.615 31.823 -0.425 0.000 0.648 13 V HN 0.392 nan 8.190 nan 0.000 0.447 14 L N 0.168 121.316 121.223 -0.126 0.000 2.046 14 L HA -0.168 4.172 4.340 0.000 0.000 0.208 14 L C 2.799 179.612 176.870 -0.094 0.000 1.077 14 L CA 1.872 56.618 54.840 -0.155 0.000 0.747 14 L CB -0.705 41.266 42.059 -0.146 0.000 0.896 14 L HN 0.381 nan 8.230 nan 0.000 0.432 15 S N -0.265 115.444 115.700 0.015 0.000 2.370 15 S HA -0.243 4.227 4.470 0.000 0.000 0.226 15 S C 1.979 176.698 174.600 0.199 0.000 1.033 15 S CA 1.402 59.677 58.200 0.124 0.000 1.011 15 S CB -0.372 62.954 63.200 0.210 0.000 0.852 15 S HN 0.412 nan 8.310 nan 0.000 0.457 16 F N 1.828 121.799 119.950 0.034 0.000 2.126 16 F HA -0.128 4.399 4.527 0.000 0.000 0.299 16 F C 2.321 178.134 175.800 0.021 0.000 1.096 16 F CA 1.495 59.526 58.000 0.053 0.000 1.255 16 F CB -0.896 38.110 39.000 0.010 0.000 0.997 16 F HN 0.341 nan 8.300 nan 0.000 0.479 17 C N 0.336 119.483 119.300 -0.255 0.000 2.475 17 C HA 0.187 4.647 4.460 0.000 0.000 0.279 17 C C 3.133 177.930 174.990 -0.322 0.000 1.322 17 C CA 0.598 59.395 59.018 -0.368 0.000 1.734 17 C CB -1.717 25.865 27.740 -0.263 0.000 2.005 17 C HN 0.610 nan 8.230 nan 0.000 0.495 18 A N 0.486 123.096 122.820 -0.351 0.000 1.940 18 A HA -0.148 4.172 4.320 0.000 0.000 0.219 18 A C 1.630 178.874 177.584 -0.567 0.000 1.176 18 A CA 1.617 53.350 52.037 -0.508 0.000 0.631 18 A CB -0.764 17.806 19.000 -0.717 0.000 0.814 18 A HN 0.629 nan 8.150 nan 0.000 0.446 19 F N -0.332 119.558 119.950 -0.100 0.000 2.727 19 F HA 0.442 4.969 4.527 0.000 0.000 0.302 19 F C 1.398 177.135 175.800 -0.106 0.000 1.097 19 F CA -0.077 57.878 58.000 -0.075 0.000 1.330 19 F CB 0.013 38.988 39.000 -0.042 0.000 1.084 19 F HN 0.197 nan 8.300 nan 0.000 0.578 20 A N 0.530 123.303 122.820 -0.078 0.000 2.386 20 A HA 0.346 4.666 4.320 0.000 0.000 0.248 20 A C 1.495 179.045 177.584 -0.056 0.000 1.082 20 A CA -0.015 51.948 52.037 -0.124 0.000 0.789 20 A CB 0.435 19.259 19.000 -0.294 0.000 1.025 20 A HN 0.233 nan 8.150 nan 0.000 0.490 21 V N -1.399 118.498 119.914 -0.029 0.000 2.809 21 V HA 0.041 4.161 4.120 0.000 0.000 0.256 21 V C 0.461 176.550 176.094 -0.009 0.000 1.080 21 V CA 1.928 64.225 62.300 -0.007 0.000 1.102 21 V CB -0.561 31.265 31.823 0.004 0.000 0.705 21 V HN 0.750 nan 8.190 nan 0.000 0.475 22 D N 0.051 120.437 120.400 -0.023 0.000 2.378 22 D HA 0.364 5.004 4.640 0.000 0.000 0.265 22 D C -2.092 174.191 176.300 -0.029 0.000 1.229 22 D CA -2.053 51.946 54.000 -0.003 0.000 0.914 22 D CB 1.902 42.707 40.800 0.008 0.000 1.140 22 D HN 0.072 nan 8.370 nan 0.000 0.516 23 P HA -0.124 nan 4.420 nan 0.000 0.216 23 P C 1.173 178.430 177.300 -0.071 0.000 1.153 23 P CA 1.412 64.451 63.100 -0.102 0.000 0.858 23 P CB 0.354 31.985 31.700 -0.115 0.000 0.789 24 A N -0.199 122.613 122.820 -0.013 0.000 1.933 24 A HA -0.219 4.101 4.320 0.000 0.000 0.218 24 A C 2.283 179.904 177.584 0.063 0.000 1.175 24 A CA 1.819 53.869 52.037 0.021 0.000 0.628 24 A CB -1.138 17.899 19.000 0.061 0.000 0.814 24 A HN 0.150 nan 8.150 nan 0.000 0.444 25 K N -0.273 120.152 120.400 0.041 0.000 2.097 25 K HA -0.023 4.297 4.320 0.000 0.000 0.205 25 K C 2.110 178.747 176.600 0.062 0.000 1.050 25 K CA 1.123 57.435 56.287 0.043 0.000 0.938 25 K CB -0.318 32.200 32.500 0.029 0.000 0.718 25 K HN 0.335 nan 8.250 nan 0.000 0.442 26 A N 0.416 123.248 122.820 0.019 0.000 1.933 26 A HA -0.191 4.129 4.320 0.000 0.000 0.218 26 A C 2.050 179.782 177.584 0.245 0.000 1.175 26 A CA 1.308 53.357 52.037 0.019 0.000 0.628 26 A CB -0.842 17.931 19.000 -0.378 0.000 0.814 26 A HN 0.567 nan 8.150 nan 0.000 0.444 27 Y N 0.700 121.019 120.300 0.032 0.000 2.163 27 Y HA -0.162 4.388 4.550 0.000 0.000 0.288 27 Y C 2.329 178.334 175.900 0.174 0.000 1.136 27 Y CA 1.995 60.152 58.100 0.094 0.000 1.147 27 Y CB -0.417 38.020 38.460 -0.039 0.000 0.987 27 Y HN 0.339 nan 8.280 nan 0.000 0.509 28 K N 0.059 120.481 120.400 0.038 0.000 2.020 28 K HA -0.236 4.084 4.320 0.000 0.000 0.212 28 K C 1.602 178.193 176.600 -0.014 0.000 1.050 28 K CA 2.248 58.500 56.287 -0.059 0.000 0.929 28 K CB -0.359 32.138 32.500 -0.006 0.000 0.714 28 K HN 0.305 nan 8.250 nan 0.000 0.443 29 D N -0.411 120.039 120.400 0.083 0.000 2.144 29 D HA -0.178 4.462 4.640 0.000 0.000 0.199 29 D C 1.729 178.085 176.300 0.095 0.000 0.984 29 D CA 1.004 55.058 54.000 0.091 0.000 0.834 29 D CB -0.456 40.431 40.800 0.145 0.000 0.955 29 D HN 0.379 nan 8.370 nan 0.000 0.465 30 Y N 1.500 121.844 120.300 0.073 0.000 2.128 30 Y HA -0.179 4.371 4.550 0.000 0.000 0.284 30 Y C 2.126 177.974 175.900 -0.086 0.000 1.154 30 Y CA 1.410 59.527 58.100 0.028 0.000 1.149 30 Y CB -0.432 38.132 38.460 0.174 0.000 0.976 30 Y HN -0.098 nan 8.280 nan 0.000 0.505 31 L N -0.010 121.102 121.223 -0.186 0.000 2.141 31 L HA -0.178 4.162 4.340 0.000 0.000 0.209 31 L C 2.781 179.503 176.870 -0.247 0.000 1.094 31 L CA 1.029 55.678 54.840 -0.320 0.000 0.763 31 L CB -0.871 40.986 42.059 -0.336 0.000 0.908 31 L HN 0.404 nan 8.230 nan 0.000 0.437 32 A N -1.229 121.491 122.820 -0.165 0.000 2.015 32 A HA -0.135 4.185 4.320 0.000 0.000 0.219 32 A C 2.346 179.853 177.584 -0.129 0.000 1.163 32 A CA 1.589 53.556 52.037 -0.117 0.000 0.646 32 A CB -0.357 18.603 19.000 -0.068 0.000 0.806 32 A HN 0.312 nan 8.150 nan 0.000 0.448 33 S N -1.433 114.166 115.700 -0.168 0.000 2.603 33 S HA 0.342 4.812 4.470 0.000 0.000 0.220 33 S C 1.251 175.720 174.600 -0.218 0.000 0.967 33 S CA 0.810 58.909 58.200 -0.168 0.000 0.920 33 S CB -0.157 62.940 63.200 -0.171 0.000 0.773 33 S HN 1.574 nan 8.310 nan 0.000 0.529 34 G N 1.074 109.721 108.800 -0.255 0.000 2.132 34 G HA2 -0.151 3.809 3.960 0.000 0.000 0.228 34 G HA3 -0.151 3.809 3.960 0.000 0.000 0.228 34 G C 0.244 174.936 174.900 -0.348 0.000 1.000 34 G CA -0.338 44.618 45.100 -0.240 0.000 0.693 34 G HN 0.759 nan 8.290 nan 0.000 0.515 35 G N -0.769 107.628 108.800 -0.673 0.000 2.527 35 G HA2 0.491 4.451 3.960 0.000 0.000 0.248 35 G HA3 0.491 4.451 3.960 0.000 0.000 0.248 35 G C 0.248 174.943 174.900 -0.342 0.000 1.231 35 G CA 0.416 44.921 45.100 -0.992 0.000 0.838 35 G HN 0.662 nan 8.290 nan 0.000 0.570 36 Q N 1.371 121.178 119.800 0.012 0.000 2.332 36 Q HA 0.195 4.535 4.340 0.000 0.000 0.263 36 Q C -2.124 174.053 176.000 0.294 0.000 0.979 36 Q CA -1.264 54.612 55.803 0.123 0.000 0.885 36 Q CB 0.802 29.613 28.738 0.121 0.000 1.218 36 Q HN 0.200 nan 8.270 nan 0.000 0.405 37 P HA 0.025 nan 4.420 nan 0.000 0.270 37 P C -0.657 176.783 177.300 0.233 0.000 1.223 37 P CA 0.081 63.350 63.100 0.281 0.000 0.785 37 P CB 0.469 32.261 31.700 0.154 0.000 0.923 38 I N 0.756 121.454 120.570 0.212 0.000 2.648 38 I HA 0.079 4.249 4.170 0.000 0.000 0.284 38 I C 1.386 177.502 176.117 -0.002 0.000 1.153 38 I CA 0.540 61.851 61.300 0.018 0.000 1.426 38 I CB 0.324 38.219 38.000 -0.174 0.000 1.381 38 I HN 0.457 nan 8.210 nan 0.000 0.571 39 T N 1.042 115.592 114.554 -0.006 0.000 2.819 39 T HA 0.373 4.723 4.350 0.000 0.000 0.271 39 T C 0.437 175.130 174.700 -0.011 0.000 0.986 39 T CA -0.730 61.371 62.100 0.001 0.000 0.989 39 T CB 0.979 69.863 68.868 0.026 0.000 1.396 39 T HN 0.603 nan 8.240 nan 0.000 0.597 40 N N -0.898 117.813 118.700 0.019 0.000 2.747 40 N HA -0.143 4.597 4.740 0.000 0.000 0.249 40 N C -0.357 175.172 175.510 0.030 0.000 1.107 40 N CA 0.407 53.474 53.050 0.028 0.000 0.707 40 N CB -2.477 36.017 38.487 0.013 0.000 1.054 40 N HN 0.743 nan 8.380 nan 0.000 0.555 41 C N 0.213 119.535 119.300 0.037 0.000 2.604 41 C HA 0.412 4.872 4.460 0.000 0.000 0.396 41 C C 1.412 176.532 174.990 0.216 0.000 1.282 41 C CA -0.816 58.233 59.018 0.053 0.000 2.292 41 C CB 0.966 28.634 27.740 -0.119 0.000 2.633 41 C HN 0.164 nan 8.230 nan 0.000 0.620 42 V N 3.314 123.365 119.914 0.229 0.000 2.385 42 V HA 0.248 4.368 4.120 0.000 0.000 0.269 42 V C 0.285 176.529 176.094 0.250 0.000 1.043 42 V CA -0.163 62.259 62.300 0.204 0.000 0.906 42 V CB 0.570 32.466 31.823 0.122 0.000 0.995 42 V HN 0.788 nan 8.190 nan 0.000 0.467 43 K N 5.239 125.691 120.400 0.086 0.000 2.172 43 K HA 0.518 4.838 4.320 0.000 0.000 0.276 43 K C -0.359 176.163 176.600 -0.130 0.000 1.013 43 K CA -0.704 55.444 56.287 -0.231 0.000 0.913 43 K CB 0.748 33.055 32.500 -0.322 0.000 1.055 43 K HN 0.508 nan 8.250 nan 0.000 0.461 44 M N 4.099 123.599 119.600 -0.167 0.000 2.314 44 M HA 0.224 4.704 4.480 0.000 0.000 0.342 44 M C -0.456 175.771 176.300 -0.120 0.000 1.171 44 M CA -1.079 54.162 55.300 -0.099 0.000 1.098 44 M CB 0.660 33.199 32.600 -0.102 0.000 1.559 44 M HN 0.484 nan 8.290 nan 0.000 0.459 45 L N 4.617 125.790 121.223 -0.084 0.000 2.295 45 L HA 0.417 4.757 4.340 0.000 0.000 0.288 45 L C -0.438 176.379 176.870 -0.088 0.000 1.079 45 L CA 0.026 54.829 54.840 -0.062 0.000 0.830 45 L CB -0.126 41.910 42.059 -0.039 0.000 1.200 45 L HN 0.952 nan 8.230 nan 0.000 0.438 46 C N 0.993 120.232 119.300 -0.103 0.000 3.259 46 C HA 0.696 5.156 4.460 0.000 0.000 0.328 46 C C 1.597 176.549 174.990 -0.065 0.000 1.425 46 C CA 0.089 59.020 59.018 -0.146 0.000 1.465 46 C CB 1.304 28.884 27.740 -0.268 0.000 1.890 46 C HN 0.811 nan 8.230 nan 0.000 0.450 47 T N -2.967 111.545 114.554 -0.070 0.000 3.100 47 T HA 0.117 4.467 4.350 0.000 0.000 0.253 47 T C 0.726 175.487 174.700 0.103 0.000 1.118 47 T CA 1.178 63.295 62.100 0.028 0.000 1.058 47 T CB -0.766 68.101 68.868 -0.002 0.000 0.953 47 T HN 0.974 nan 8.240 nan 0.000 0.515 48 H N 1.005 120.051 119.070 -0.040 0.000 2.862 48 H HA -0.134 4.422 4.556 0.000 0.000 0.290 48 H C 0.457 175.774 175.328 -0.017 0.000 1.211 48 H CA 1.303 57.334 56.048 -0.028 0.000 1.140 48 H CB -2.234 27.511 29.762 -0.027 0.000 1.341 48 H HN 0.745 nan 8.280 nan 0.000 0.392 49 T N -2.735 111.829 114.554 0.017 0.000 3.182 49 T HA 0.409 4.759 4.350 0.000 0.000 0.277 49 T C 1.256 175.952 174.700 -0.007 0.000 1.013 49 T CA 0.164 62.274 62.100 0.016 0.000 0.900 49 T CB 1.022 69.896 68.868 0.011 0.000 1.098 49 T HN 0.487 nan 8.240 nan 0.000 0.543 50 G N 1.602 110.385 108.800 -0.029 0.000 2.588 50 G HA2 0.354 4.314 3.960 0.000 0.000 0.278 50 G HA3 0.354 4.314 3.960 0.000 0.000 0.278 50 G C 1.243 176.139 174.900 -0.007 0.000 1.307 50 G CA 0.127 45.208 45.100 -0.031 0.000 1.016 50 G HN 0.317 nan 8.290 nan 0.000 0.503 51 T N -3.418 111.132 114.554 -0.006 0.000 2.929 51 T HA 0.160 4.510 4.350 0.000 0.000 0.271 51 T C 2.013 176.724 174.700 0.018 0.000 1.085 51 T CA 1.356 63.459 62.100 0.005 0.000 1.125 51 T CB -0.326 68.541 68.868 -0.001 0.000 0.874 51 T HN 2.182 nan 8.240 nan 0.000 0.494 52 G N 0.765 109.578 108.800 0.023 0.000 2.179 52 G HA2 -0.266 3.694 3.960 0.000 0.000 0.260 52 G HA3 -0.266 3.694 3.960 0.000 0.000 0.260 52 G C -0.065 174.865 174.900 0.050 0.000 0.977 52 G CA 0.194 45.325 45.100 0.051 0.000 0.641 52 G HN 0.703 nan 8.290 nan 0.000 0.533 53 Q N -0.397 119.410 119.800 0.012 0.000 2.421 53 Q HA 0.544 4.884 4.340 0.000 0.000 0.255 53 Q C 1.812 177.775 176.000 -0.061 0.000 1.013 53 Q CA 0.144 55.926 55.803 -0.035 0.000 0.895 53 Q CB 0.905 29.617 28.738 -0.042 0.000 1.271 53 Q HN 0.531 nan 8.270 nan 0.000 0.460 54 A N 3.356 126.033 122.820 -0.239 0.000 1.858 54 A HA -0.052 4.268 4.320 0.000 0.000 0.216 54 A C 0.825 178.332 177.584 -0.128 0.000 1.190 54 A CA 1.172 52.970 52.037 -0.398 0.000 0.617 54 A CB 0.108 18.272 19.000 -1.393 0.000 0.827 54 A HN 0.676 nan 8.150 nan 0.000 0.443 55 I N 0.558 121.044 120.570 -0.140 0.000 2.468 55 I HA 0.355 4.525 4.170 0.000 0.000 0.285 55 I C -0.507 175.611 176.117 0.002 0.000 1.039 55 I CA -0.356 60.932 61.300 -0.019 0.000 1.074 55 I CB 2.224 40.198 38.000 -0.042 0.000 1.228 55 I HN 0.276 nan 8.210 nan 0.000 0.436 56 T N 1.109 115.704 114.554 0.069 0.000 2.887 56 T HA 0.363 4.713 4.350 0.000 0.000 0.292 56 T C 0.821 175.615 174.700 0.155 0.000 1.087 56 T CA -0.651 61.498 62.100 0.082 0.000 1.009 56 T CB 1.972 70.885 68.868 0.074 0.000 1.203 56 T HN 0.302 nan 8.240 nan 0.000 0.518 57 V N -1.520 118.471 119.914 0.128 0.000 3.041 57 V HA 0.265 4.385 4.120 0.000 0.000 0.260 57 V C 0.782 177.039 176.094 0.272 0.000 1.105 57 V CA 1.103 63.504 62.300 0.168 0.000 1.125 57 V CB -1.697 30.178 31.823 0.087 0.000 0.730 57 V HN 1.222 nan 8.190 nan 0.000 0.479 58 T N -3.733 110.918 114.554 0.163 0.000 2.883 58 T HA 0.616 4.966 4.350 0.000 0.000 0.296 58 T C -3.358 171.208 174.700 -0.223 0.000 1.117 58 T CA -2.199 59.840 62.100 -0.101 0.000 1.006 58 T CB 1.693 70.493 68.868 -0.113 0.000 1.191 58 T HN 0.017 nan 8.240 nan 0.000 0.508 59 P HA 0.257 nan 4.420 nan 0.000 0.264 59 P C -0.016 177.179 177.300 -0.175 0.000 1.193 59 P CA 0.113 63.000 63.100 -0.355 0.000 0.763 59 P CB 0.289 31.723 31.700 -0.442 0.000 0.810 60 E N 1.392 121.538 120.200 -0.090 0.000 2.968 60 E HA 0.194 4.544 4.350 0.000 0.000 0.202 60 E C 0.035 176.594 176.600 -0.068 0.000 0.979 60 E CA -0.419 55.941 56.400 -0.067 0.000 1.192 60 E CB 0.622 30.311 29.700 -0.018 0.000 1.059 60 E HN 0.397 nan 8.360 nan 0.000 0.470 61 A N 2.231 124.967 122.820 -0.139 0.000 2.540 61 A HA 0.170 4.490 4.320 0.000 0.000 0.239 61 A C 0.709 178.231 177.584 -0.103 0.000 1.061 61 A CA -0.105 51.843 52.037 -0.149 0.000 0.758 61 A CB -0.039 18.738 19.000 -0.372 0.000 0.991 61 A HN 0.287 nan 8.150 nan 0.000 0.502 62 N N 1.979 120.697 118.700 0.030 0.000 2.593 62 N HA 0.307 5.047 4.740 0.000 0.000 0.304 62 N C 0.930 176.555 175.510 0.192 0.000 1.296 62 N CA -0.560 52.539 53.050 0.081 0.000 0.950 62 N CB -0.024 38.508 38.487 0.074 0.000 1.127 62 N HN 0.415 nan 8.380 nan 0.000 0.587 63 M N -0.598 119.086 119.600 0.141 0.000 2.149 63 M HA -0.070 4.410 4.480 0.000 0.000 0.261 63 M C -0.186 176.164 176.300 0.084 0.000 1.064 63 M CA 1.480 56.844 55.300 0.106 0.000 1.102 63 M CB -0.834 31.797 32.600 0.053 0.000 1.369 63 M HN 0.514 nan 8.290 nan 0.000 0.408 64 D N 0.632 121.088 120.400 0.094 0.000 2.358 64 D HA 0.176 4.816 4.640 0.000 0.000 0.224 64 D C 0.268 176.619 176.300 0.084 0.000 1.123 64 D CA 0.214 54.259 54.000 0.076 0.000 0.833 64 D CB 0.355 41.204 40.800 0.081 0.000 0.946 64 D HN 0.458 nan 8.370 nan 0.000 0.505 65 Q N -0.070 119.807 119.800 0.129 0.000 2.528 65 Q HA 0.449 4.789 4.340 0.000 0.000 0.289 65 Q C -0.606 175.481 176.000 0.146 0.000 1.091 65 Q CA -0.941 54.923 55.803 0.102 0.000 0.797 65 Q CB 2.249 31.042 28.738 0.091 0.000 1.466 65 Q HN -0.172 nan 8.270 nan 0.000 0.436 66 E N 0.510 120.753 120.200 0.071 0.000 2.256 66 E HA 0.488 4.838 4.350 0.000 0.000 0.267 66 E C -1.217 175.320 176.600 -0.105 0.000 0.892 66 E CA -0.561 55.818 56.400 -0.036 0.000 0.775 66 E CB 2.242 31.866 29.700 -0.126 0.000 1.207 66 E HN 0.385 nan 8.360 nan 0.000 0.420 67 S N 1.752 117.302 115.700 -0.251 0.000 2.462 67 S HA 0.660 5.130 4.470 0.000 0.000 0.294 67 S C -0.736 173.727 174.600 -0.229 0.000 1.144 67 S CA -0.518 57.616 58.200 -0.109 0.000 1.088 67 S CB 0.275 63.407 63.200 -0.114 0.000 1.009 67 S HN 0.267 nan 8.310 nan 0.000 0.484 68 F N 0.500 120.517 119.950 0.112 0.000 2.593 68 F HA 0.588 5.115 4.527 0.000 0.000 0.320 68 F C 0.968 176.845 175.800 0.127 0.000 1.060 68 F CA -0.884 57.176 58.000 0.100 0.000 0.940 68 F CB 1.238 40.269 39.000 0.051 0.000 1.268 68 F HN 0.634 nan 8.300 nan 0.000 0.475 69 G N 0.479 109.450 108.800 0.285 0.000 2.365 69 G HA2 0.362 4.322 3.960 0.000 0.000 0.249 69 G HA3 0.362 4.322 3.960 0.000 0.000 0.249 69 G C 0.886 175.799 174.900 0.022 0.000 1.288 69 G CA 0.015 45.158 45.100 0.072 0.000 0.887 69 G HN 0.961 nan 8.290 nan 0.000 0.524 70 G N 2.184 110.921 108.800 -0.104 0.000 2.446 70 G HA2 -0.057 3.903 3.960 0.000 0.000 0.217 70 G HA3 -0.057 3.903 3.960 0.000 0.000 0.217 70 G C 2.021 176.899 174.900 -0.036 0.000 1.168 70 G CA 1.582 46.655 45.100 -0.045 0.000 0.771 70 G HN 0.973 nan 8.290 nan 0.000 0.551 71 A N 0.661 123.442 122.820 -0.066 0.000 1.978 71 A HA -0.003 4.317 4.320 0.000 0.000 0.220 71 A C 2.663 180.206 177.584 -0.068 0.000 1.170 71 A CA 2.232 54.233 52.037 -0.060 0.000 0.636 71 A CB -0.572 18.384 19.000 -0.075 0.000 0.810 71 A HN 0.318 nan 8.150 nan 0.000 0.448 72 S N -1.343 114.329 115.700 -0.046 0.000 2.419 72 S HA -0.161 4.309 4.470 0.000 0.000 0.233 72 S C 1.459 176.003 174.600 -0.094 0.000 1.016 72 S CA 1.374 59.546 58.200 -0.047 0.000 0.974 72 S CB -0.469 62.744 63.200 0.023 0.000 0.786 72 S HN 0.718 nan 8.310 nan 0.000 0.492 73 C N 0.358 119.606 119.300 -0.087 0.000 2.906 73 C HA 0.407 4.867 4.460 0.000 0.000 0.274 73 C C 1.167 176.083 174.990 -0.123 0.000 1.257 73 C CA -1.438 57.502 59.018 -0.130 0.000 1.695 73 C CB -1.388 26.292 27.740 -0.099 0.000 1.958 73 C HN 0.611 nan 8.230 nan 0.000 0.619 74 C N 1.513 120.744 119.300 -0.114 0.000 2.285 74 C HA 0.447 4.907 4.460 0.000 0.000 0.335 74 C C 1.731 176.551 174.990 -0.285 0.000 1.267 74 C CA -0.548 58.396 59.018 -0.122 0.000 1.762 74 C CB -0.911 26.835 27.740 0.011 0.000 2.365 74 C HN 0.647 nan 8.230 nan 0.000 0.527 75 L N 5.885 126.830 121.223 -0.463 0.000 2.042 75 L HA -0.048 4.292 4.340 0.000 0.000 0.210 75 L C 1.735 178.190 176.870 -0.693 0.000 1.076 75 L CA 2.227 56.669 54.840 -0.663 0.000 0.749 75 L CB -0.752 40.797 42.059 -0.849 0.000 0.893 75 L HN 0.901 nan 8.230 nan 0.000 0.432 76 Y N -1.963 118.119 120.300 -0.363 0.000 2.163 76 Y HA -0.230 4.320 4.550 0.000 0.000 0.288 76 Y C 2.716 178.359 175.900 -0.427 0.000 1.136 76 Y CA 1.324 59.119 58.100 -0.508 0.000 1.147 76 Y CB -1.201 36.673 38.460 -0.977 0.000 0.987 76 Y HN 0.226 nan 8.280 nan 0.000 0.509 77 C N 0.004 119.189 119.300 -0.192 0.000 2.425 77 C HA -0.121 4.339 4.460 0.000 0.000 0.277 77 C C 2.679 177.434 174.990 -0.391 0.000 1.280 77 C CA 0.674 59.593 59.018 -0.164 0.000 1.744 77 C CB -0.796 26.897 27.740 -0.079 0.000 1.989 77 C HN 0.452 nan 8.230 nan 0.000 0.491 78 R N -0.171 120.102 120.500 -0.378 0.000 2.148 78 R HA -0.059 4.281 4.340 0.000 0.000 0.227 78 R C 1.768 177.779 176.300 -0.482 0.000 1.103 78 R CA 1.042 56.889 56.100 -0.423 0.000 0.983 78 R CB -0.778 29.327 30.300 -0.326 0.000 0.874 78 R HN 0.520 nan 8.270 nan 0.000 0.451 79 C N -0.641 118.404 119.300 -0.424 0.000 2.696 79 C HA 0.144 4.604 4.460 0.000 0.000 0.264 79 C C 0.456 175.330 174.990 -0.194 0.000 1.288 79 C CA -0.373 58.460 59.018 -0.309 0.000 1.717 79 C CB -1.016 26.531 27.740 -0.322 0.000 1.893 79 C HN 0.567 nan 8.230 nan 0.000 0.577 80 H N 0.090 119.080 119.070 -0.133 0.000 2.899 80 H HA -0.167 4.389 4.556 0.000 0.000 0.282 80 H C 0.195 175.476 175.328 -0.078 0.000 1.198 80 H CA 1.482 57.478 56.048 -0.087 0.000 1.140 80 H CB -2.036 27.680 29.762 -0.077 0.000 1.317 80 H HN 0.631 nan 8.280 nan 0.000 0.375 81 I N -2.661 117.885 120.570 -0.039 0.000 3.100 81 I HA 0.498 4.668 4.170 0.000 0.000 0.312 81 I C 0.534 176.656 176.117 0.009 0.000 1.063 81 I CA -1.017 60.267 61.300 -0.026 0.000 1.031 81 I CB 1.449 39.403 38.000 -0.077 0.000 1.243 81 I HN -0.300 nan 8.210 nan 0.000 0.483 82 D N 1.098 121.516 120.400 0.030 0.000 2.382 82 D HA 0.186 4.826 4.640 0.000 0.000 0.240 82 D C -0.381 175.897 176.300 -0.037 0.000 1.146 82 D CA 0.376 54.425 54.000 0.080 0.000 0.897 82 D CB 0.531 41.376 40.800 0.076 0.000 1.197 82 D HN 0.481 nan 8.370 nan 0.000 0.432 83 H N 0.776 119.776 119.070 -0.117 0.000 2.547 83 H HA 0.184 4.740 4.556 0.000 0.000 0.362 83 H C -1.002 174.119 175.328 -0.345 0.000 1.181 83 H CA -1.099 54.745 56.048 -0.340 0.000 1.376 83 H CB 0.619 30.266 29.762 -0.193 0.000 1.488 83 H HN 0.253 nan 8.280 nan 0.000 0.583 84 P HA 0.021 nan 4.420 nan 0.000 0.223 84 P C -0.237 176.985 177.300 -0.131 0.000 1.148 84 P CA 0.072 63.008 63.100 -0.273 0.000 0.870 84 P CB 0.718 32.195 31.700 -0.372 0.000 0.859 90 C N 2.304 121.443 119.300 -0.269 0.000 2.369 90 C HA 0.429 4.889 4.460 0.000 0.000 0.322 90 C C 0.339 175.280 174.990 -0.082 0.000 1.258 90 C CA -0.463 58.349 59.018 -0.343 0.000 1.487 90 C CB 0.541 27.890 27.740 -0.653 0.000 2.165 90 C HN 0.583 nan 8.230 nan 0.000 0.483 91 D N 3.182 123.589 120.400 0.012 0.000 2.363 91 D HA 0.014 4.654 4.640 0.000 0.000 0.220 91 D C 1.501 177.812 176.300 0.020 0.000 0.994 91 D CA 0.871 54.885 54.000 0.023 0.000 0.890 91 D CB 0.355 41.183 40.800 0.046 0.000 0.906 91 D HN 0.658 nan 8.370 nan 0.000 0.530 92 L N -0.325 120.912 121.223 0.024 0.000 2.537 92 L HA 0.124 4.464 4.340 0.000 0.000 0.224 92 L C 1.155 177.993 176.870 -0.053 0.000 1.065 92 L CA -0.156 54.692 54.840 0.013 0.000 0.860 92 L CB 0.334 42.428 42.059 0.057 0.000 1.086 92 L HN -0.231 nan 8.230 nan 0.000 0.482 93 K N 0.800 121.158 120.400 -0.071 0.000 2.451 93 K HA 0.164 4.484 4.320 0.000 0.000 0.280 93 K C 1.075 177.602 176.600 -0.122 0.000 1.020 93 K CA 0.982 57.203 56.287 -0.110 0.000 1.008 93 K CB 0.441 32.850 32.500 -0.150 0.000 0.917 93 K HN 0.225 nan 8.250 nan 0.000 0.478 94 G N 2.875 111.580 108.800 -0.159 0.000 2.212 94 G HA2 -0.289 3.671 3.960 0.000 0.000 0.266 94 G HA3 -0.289 3.671 3.960 0.000 0.000 0.266 94 G C -0.009 174.735 174.900 -0.261 0.000 0.978 94 G CA 0.669 45.670 45.100 -0.165 0.000 0.632 94 G HN 0.596 nan 8.290 nan 0.000 0.537 95 K N -1.280 118.939 120.400 -0.302 0.000 2.380 95 K HA 0.715 5.035 4.320 0.000 0.000 0.243 95 K C -0.903 175.307 176.600 -0.649 0.000 1.071 95 K CA -0.904 55.186 56.287 -0.329 0.000 0.942 95 K CB 1.043 33.489 32.500 -0.089 0.000 1.324 95 K HN 0.089 nan 8.250 nan 0.000 0.517 96 Y N -0.194 120.132 120.300 0.045 0.000 2.446 96 Y HA 0.354 4.904 4.550 0.000 0.000 0.345 96 Y C -0.509 175.451 175.900 0.100 0.000 0.984 96 Y CA -1.064 57.075 58.100 0.066 0.000 1.058 96 Y CB 1.823 40.303 38.460 0.033 0.000 1.220 96 Y HN 0.033 nan 8.280 nan 0.000 0.455 97 V N 2.981 123.055 119.914 0.267 0.000 2.417 97 V HA 0.393 4.513 4.120 0.000 0.000 0.291 97 V C -0.691 175.611 176.094 0.347 0.000 1.024 97 V CA -1.016 61.466 62.300 0.303 0.000 0.861 97 V CB 1.303 33.310 31.823 0.306 0.000 0.985 97 V HN 0.626 nan 8.190 nan 0.000 0.436 98 Q N 4.376 124.377 119.800 0.335 0.000 2.274 98 Q HA 0.572 4.912 4.340 0.000 0.000 0.256 98 Q C -0.756 175.429 176.000 0.309 0.000 0.927 98 Q CA -0.075 55.894 55.803 0.276 0.000 0.939 98 Q CB 1.439 30.298 28.738 0.201 0.000 1.201 98 Q HN 0.539 nan 8.270 nan 0.000 0.426 99 I N 4.529 125.174 120.570 0.125 0.000 2.433 99 I HA 0.385 4.555 4.170 0.000 0.000 0.292 99 I C -2.299 173.640 176.117 -0.298 0.000 1.001 99 I CA -2.876 58.257 61.300 -0.279 0.000 1.119 99 I CB 1.539 39.392 38.000 -0.245 0.000 1.289 99 I HN 0.349 nan 8.210 nan 0.000 0.438 100 P HA 0.052 nan 4.420 nan 0.000 0.262 100 P C 0.960 178.142 177.300 -0.198 0.000 1.182 100 P CA 0.379 63.314 63.100 -0.275 0.000 0.761 100 P CB 0.520 32.002 31.700 -0.364 0.000 0.795 101 T N 1.250 115.772 114.554 -0.054 0.000 2.685 101 T HA -0.196 4.154 4.350 0.000 0.000 0.268 101 T C 1.640 176.325 174.700 -0.026 0.000 1.034 101 T CA 2.410 64.499 62.100 -0.017 0.000 1.149 101 T CB -0.973 67.898 68.868 0.006 0.000 0.860 101 T HN 0.602 nan 8.240 nan 0.000 0.449 102 T N -1.497 113.044 114.554 -0.020 0.000 3.113 102 T HA -0.012 4.338 4.350 0.000 0.000 0.263 102 T C 1.699 176.387 174.700 -0.020 0.000 1.143 102 T CA 0.536 62.636 62.100 0.001 0.000 1.090 102 T CB -0.726 68.166 68.868 0.039 0.000 0.922 102 T HN 0.429 nan 8.240 nan 0.000 0.521 103 C N 0.942 120.177 119.300 -0.108 0.000 3.183 103 C HA 0.710 5.170 4.460 0.000 0.000 0.285 103 C C 2.636 177.527 174.990 -0.165 0.000 1.313 103 C CA -0.483 58.453 59.018 -0.137 0.000 1.711 103 C CB -0.986 26.570 27.740 -0.308 0.000 2.135 103 C HN 0.711 nan 8.230 nan 0.000 0.651 104 A N 2.042 124.802 122.820 -0.099 0.000 2.248 104 A HA -0.135 4.185 4.320 0.000 0.000 0.210 104 A C 1.656 179.250 177.584 0.018 0.000 1.174 104 A CA 1.427 53.465 52.037 0.001 0.000 0.750 104 A CB -0.836 18.261 19.000 0.162 0.000 0.780 104 A HN 0.888 nan 8.150 nan 0.000 0.478 105 N N -1.592 117.107 118.700 -0.002 0.000 2.463 105 N HA -0.018 4.722 4.740 0.000 0.000 0.181 105 N C 0.132 175.637 175.510 -0.008 0.000 1.078 105 N CA 0.838 53.895 53.050 0.012 0.000 0.902 105 N CB 0.105 38.603 38.487 0.019 0.000 0.970 105 N HN 0.176 nan 8.380 nan 0.000 0.451 106 D N -0.652 119.725 120.400 -0.038 0.000 2.968 106 D HA 0.247 4.887 4.640 0.000 0.000 0.301 106 D C -2.160 174.105 176.300 -0.058 0.000 1.226 106 D CA -2.139 51.856 54.000 -0.009 0.000 0.746 106 D CB 0.925 41.755 40.800 0.051 0.000 1.278 106 D HN -0.090 nan 8.370 nan 0.000 0.544 107 P HA -0.132 nan 4.420 nan 0.000 0.216 107 P C 1.633 178.832 177.300 -0.168 0.000 1.150 107 P CA 0.549 63.438 63.100 -0.351 0.000 0.837 107 P CB 0.468 31.645 31.700 -0.871 0.000 0.786 108 V N 0.158 119.983 119.914 -0.148 0.000 2.261 108 V HA -0.177 3.943 4.120 0.000 0.000 0.246 108 V C 2.644 178.742 176.094 0.008 0.000 1.047 108 V CA 2.580 64.802 62.300 -0.130 0.000 1.015 108 V CB -1.939 29.733 31.823 -0.252 0.000 0.642 108 V HN 0.172 nan 8.190 nan 0.000 0.446 109 G N -1.231 107.693 108.800 0.207 0.000 2.408 109 G HA2 -0.287 3.673 3.960 0.000 0.000 0.217 109 G HA3 -0.287 3.673 3.960 0.000 0.000 0.217 109 G C 1.562 176.485 174.900 0.038 0.000 1.150 109 G CA 0.823 46.073 45.100 0.250 0.000 0.776 109 G HN 0.443 nan 8.290 nan 0.000 0.542 110 F N 2.633 122.497 119.950 -0.145 0.000 2.065 110 F HA -0.210 4.317 4.527 0.000 0.000 0.298 110 F C 3.128 178.715 175.800 -0.354 0.000 1.112 110 F CA 2.541 60.364 58.000 -0.294 0.000 1.212 110 F CB -0.545 38.201 39.000 -0.424 0.000 0.975 110 F HN 0.237 nan 8.300 nan 0.000 0.476 111 T N -1.230 113.254 114.554 -0.117 0.000 2.881 111 T HA -0.180 4.170 4.350 0.000 0.000 0.270 111 T C 2.053 176.736 174.700 -0.028 0.000 1.068 111 T CA 1.617 63.684 62.100 -0.056 0.000 1.131 111 T CB -0.882 68.097 68.868 0.185 0.000 0.871 111 T HN 0.399 nan 8.240 nan 0.000 0.479 112 L N -0.172 121.020 121.223 -0.051 0.000 2.109 112 L HA 0.143 4.483 4.340 0.000 0.000 0.207 112 L C 3.171 180.008 176.870 -0.055 0.000 1.086 112 L CA 1.088 55.923 54.840 -0.008 0.000 0.760 112 L CB -0.314 41.755 42.059 0.016 0.000 0.910 112 L HN 0.184 nan 8.230 nan 0.000 0.437 113 R N -0.747 119.648 120.500 -0.175 0.000 2.246 113 R HA 0.092 4.432 4.340 0.000 0.000 0.199 113 R C 0.278 176.442 176.300 -0.226 0.000 0.984 113 R CA 0.144 56.129 56.100 -0.192 0.000 1.015 113 R CB 0.087 30.245 30.300 -0.237 0.000 0.930 113 R HN 0.371 nan 8.270 nan 0.000 0.475 114 N N 0.203 118.690 118.700 -0.354 0.000 2.432 114 N HA 0.251 4.991 4.740 0.000 0.000 0.292 114 N C -0.810 174.820 175.510 0.201 0.000 1.193 114 N CA -0.151 52.766 53.050 -0.222 0.000 0.878 114 N CB 2.086 40.080 38.487 -0.822 0.000 1.252 114 N HN -0.224 nan 8.380 nan 0.000 0.520 115 T N 0.355 115.118 114.554 0.348 0.000 2.829 115 T HA 0.325 4.675 4.350 0.000 0.000 0.280 115 T C -0.061 174.842 174.700 0.338 0.000 0.999 115 T CA -0.500 61.791 62.100 0.319 0.000 0.983 115 T CB 1.608 70.576 68.868 0.168 0.000 0.968 115 T HN 0.061 nan 8.240 nan 0.000 0.446 116 V N 2.634 122.595 119.914 0.079 0.000 2.461 116 V HA 0.160 4.280 4.120 0.000 0.000 0.275 116 V C 1.003 177.067 176.094 -0.050 0.000 1.047 116 V CA -0.911 61.285 62.300 -0.174 0.000 0.955 116 V CB 0.810 32.424 31.823 -0.348 0.000 0.988 116 V HN 1.124 nan 8.190 nan 0.000 0.471 117 C N 5.907 125.192 119.300 -0.024 0.000 2.633 117 C HA 0.109 4.569 4.460 0.000 0.000 0.415 117 C C 2.265 177.241 174.990 -0.023 0.000 1.393 117 C CA 0.465 59.485 59.018 0.003 0.000 1.700 117 C CB -0.178 27.576 27.740 0.022 0.000 2.541 117 C HN 1.124 nan 8.230 nan 0.000 0.603 118 T N 3.065 117.614 114.554 -0.009 0.000 2.881 118 T HA -0.117 4.233 4.350 0.000 0.000 0.270 118 T C 1.389 176.082 174.700 -0.013 0.000 1.068 118 T CA 1.915 64.007 62.100 -0.014 0.000 1.131 118 T CB -0.270 68.595 68.868 -0.004 0.000 0.871 118 T HN 0.622 nan 8.240 nan 0.000 0.479 119 V N 1.735 121.646 119.914 -0.006 0.000 2.326 119 V HA -0.057 4.063 4.120 0.000 0.000 0.238 119 V C 3.281 179.371 176.094 -0.007 0.000 1.038 119 V CA 1.151 63.449 62.300 -0.004 0.000 1.032 119 V CB -0.882 30.944 31.823 0.004 0.000 0.675 119 V HN 0.832 nan 8.190 nan 0.000 0.467 120 c N 0.783 119.381 118.600 -0.002 0.000 2.446 120 c HA 0.379 4.949 4.570 0.000 0.000 0.279 120 c C 2.179 176.255 174.090 -0.022 0.000 1.366 120 c CA 0.015 56.343 56.329 -0.002 0.000 1.763 120 c CB -0.899 41.621 42.510 0.016 0.000 1.929 120 c HN 1.079 nan 8.230 nan 0.000 0.509 121 G N 0.383 109.155 108.800 -0.045 0.000 2.159 121 G HA2 -0.242 3.718 3.960 0.000 0.000 0.256 121 G HA3 -0.242 3.718 3.960 0.000 0.000 0.256 121 G C -0.069 174.746 174.900 -0.143 0.000 0.977 121 G CA 0.673 45.718 45.100 -0.092 0.000 0.652 121 G HN 0.634 nan 8.290 nan 0.000 0.531 122 M N -1.114 118.436 119.600 -0.084 0.000 2.573 122 M HA 0.566 5.046 4.480 0.000 0.000 0.309 122 M C 0.105 176.393 176.300 -0.020 0.000 1.202 122 M CA -0.951 54.312 55.300 -0.062 0.000 0.975 122 M CB 1.016 33.652 32.600 0.060 0.000 1.600 122 M HN 0.151 nan 8.290 nan 0.000 0.479 123 W N 1.485 122.899 121.300 0.191 0.000 2.251 123 W HA 0.173 4.833 4.660 0.000 0.000 0.327 123 W C 0.256 176.921 176.519 0.243 0.000 1.361 123 W CA -0.163 57.332 57.345 0.251 0.000 1.234 123 W CB 0.028 29.729 29.460 0.401 0.000 1.212 123 W HN 0.336 nan 8.180 nan 0.000 0.557 124 K N 1.807 122.464 120.400 0.428 0.000 2.448 124 K HA 0.264 4.584 4.320 0.000 0.000 0.278 124 K C 1.037 177.789 176.600 0.253 0.000 1.009 124 K CA 1.418 57.859 56.287 0.257 0.000 0.995 124 K CB 0.324 32.934 32.500 0.184 0.000 0.917 124 K HN 0.671 nan 8.250 nan 0.000 0.481 125 G N 2.487 111.345 108.800 0.097 0.000 2.212 125 G HA2 -0.296 3.664 3.960 0.000 0.000 0.266 125 G HA3 -0.296 3.664 3.960 0.000 0.000 0.266 125 G C -0.358 174.361 174.900 -0.301 0.000 0.978 125 G CA 0.417 45.445 45.100 -0.119 0.000 0.632 125 G HN 0.535 nan 8.290 nan 0.000 0.537 126 Y N -0.474 119.958 120.300 0.220 0.000 2.628 126 Y HA 0.486 5.036 4.550 0.000 0.000 0.354 126 Y C 1.196 177.232 175.900 0.228 0.000 1.061 126 Y CA -0.127 58.115 58.100 0.237 0.000 1.251 126 Y CB 1.354 40.014 38.460 0.333 0.000 1.098 126 Y HN 0.978 nan 8.280 nan 0.000 0.626 127 G N -0.052 108.898 108.800 0.250 0.000 2.176 127 G HA2 -0.286 3.674 3.960 0.000 0.000 0.232 127 G HA3 -0.286 3.674 3.960 0.000 0.000 0.232 127 G C -0.022 174.964 174.900 0.144 0.000 0.986 127 G CA -0.201 45.014 45.100 0.192 0.000 0.643 127 G HN 0.623 nan 8.290 nan 0.000 0.522 128 c N 1.171 119.857 118.600 0.144 0.000 2.341 128 c HA 0.805 5.375 4.570 0.000 0.000 0.338 128 c C 1.294 175.424 174.090 0.067 0.000 1.257 128 c CA 1.055 57.443 56.329 0.100 0.000 1.883 128 c CB 0.293 42.869 42.510 0.111 0.000 2.334 128 c HN 1.635 nan 8.230 nan 0.000 0.524 129 S N 0.000 115.730 115.700 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