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_J 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 0.000 177.606 177.584 0.036 0.000 1.274 9 A CA 0.000 52.068 52.037 0.051 0.000 0.836 9 A CB 0.000 19.041 19.000 0.068 0.000 0.831 10 N N 1.475 120.188 118.700 0.022 0.000 2.104 10 N HA -0.097 4.643 4.740 0.000 0.000 0.190 10 N C 1.727 177.223 175.510 -0.023 0.000 1.024 10 N CA 1.869 54.913 53.050 -0.009 0.000 0.853 10 N CB -0.352 38.127 38.487 -0.013 0.000 1.008 10 N HN 0.474 nan 8.380 nan 0.000 0.424 11 S N 0.094 115.794 115.700 0.000 0.000 2.382 11 S HA -0.069 4.401 4.470 0.000 0.000 0.228 11 S C 2.008 176.620 174.600 0.020 0.000 1.027 11 S CA 1.211 59.416 58.200 0.008 0.000 0.991 11 S CB -0.354 62.859 63.200 0.022 0.000 0.823 11 S HN 0.418 nan 8.310 nan 0.000 0.469 12 T N 2.145 116.716 114.554 0.027 0.000 2.708 12 T HA -0.069 4.281 4.350 0.000 0.000 0.266 12 T C 1.976 176.698 174.700 0.036 0.000 1.037 12 T CA 1.448 63.577 62.100 0.047 0.000 1.146 12 T CB -0.421 68.476 68.868 0.049 0.000 0.865 12 T HN 0.224 nan 8.240 nan 0.000 0.435 13 V N 1.579 121.465 119.914 -0.047 0.000 2.295 13 V HA -0.104 4.016 4.120 0.000 0.000 0.246 13 V C 2.506 178.534 176.094 -0.110 0.000 1.049 13 V CA 1.450 63.639 62.300 -0.186 0.000 1.024 13 V CB -0.821 30.765 31.823 -0.396 0.000 0.648 13 V HN 0.409 nan 8.190 nan 0.000 0.447 14 L N 0.133 121.284 121.223 -0.119 0.000 2.046 14 L HA -0.165 4.175 4.340 0.000 0.000 0.208 14 L C 2.765 179.566 176.870 -0.116 0.000 1.077 14 L CA 1.816 56.564 54.840 -0.155 0.000 0.747 14 L CB -0.706 41.269 42.059 -0.140 0.000 0.896 14 L HN 0.399 nan 8.230 nan 0.000 0.432 15 S N -0.067 115.627 115.700 -0.010 0.000 2.359 15 S HA -0.250 4.220 4.470 0.000 0.000 0.224 15 S C 2.014 176.712 174.600 0.163 0.000 1.035 15 S CA 1.433 59.683 58.200 0.084 0.000 1.018 15 S CB -0.390 62.929 63.200 0.198 0.000 0.876 15 S HN 0.422 nan 8.310 nan 0.000 0.448 16 F N 1.817 121.788 119.950 0.034 0.000 2.126 16 F HA -0.104 4.423 4.527 0.000 0.000 0.299 16 F C 2.370 178.182 175.800 0.019 0.000 1.096 16 F CA 1.443 59.476 58.000 0.055 0.000 1.255 16 F CB -1.016 37.991 39.000 0.012 0.000 0.997 16 F HN 0.339 nan 8.300 nan 0.000 0.479 17 C N 0.516 119.604 119.300 -0.353 0.000 2.466 17 C HA 0.092 4.552 4.460 0.000 0.000 0.278 17 C C 3.171 177.936 174.990 -0.376 0.000 1.288 17 C CA 0.847 59.596 59.018 -0.448 0.000 1.722 17 C CB -1.738 25.826 27.740 -0.295 0.000 2.017 17 C HN 0.635 nan 8.230 nan 0.000 0.488 18 A N 0.245 122.837 122.820 -0.379 0.000 1.940 18 A HA -0.160 4.160 4.320 0.000 0.000 0.219 18 A C 1.670 178.946 177.584 -0.514 0.000 1.176 18 A CA 1.641 53.381 52.037 -0.495 0.000 0.631 18 A CB -0.784 17.807 19.000 -0.682 0.000 0.814 18 A HN 0.635 nan 8.150 nan 0.000 0.446 19 F N -0.241 119.629 119.950 -0.133 0.000 2.765 19 F HA 0.419 4.946 4.527 0.000 0.000 0.302 19 F C 1.426 177.145 175.800 -0.134 0.000 1.111 19 F CA -0.066 57.873 58.000 -0.101 0.000 1.359 19 F CB 0.010 38.975 39.000 -0.058 0.000 1.097 19 F HN 0.197 nan 8.300 nan 0.000 0.577 20 A N 0.524 123.276 122.820 -0.114 0.000 2.351 20 A HA 0.343 4.663 4.320 0.000 0.000 0.257 20 A C 1.480 179.022 177.584 -0.070 0.000 1.087 20 A CA -0.065 51.880 52.037 -0.153 0.000 0.798 20 A CB 0.445 19.236 19.000 -0.350 0.000 1.033 20 A HN 0.227 nan 8.150 nan 0.000 0.488 21 V N -1.253 118.641 119.914 -0.033 0.000 2.759 21 V HA 0.026 4.146 4.120 0.000 0.000 0.256 21 V C 0.475 176.560 176.094 -0.014 0.000 1.080 21 V CA 1.918 64.212 62.300 -0.010 0.000 1.101 21 V CB -0.545 31.281 31.823 0.005 0.000 0.698 21 V HN 0.751 nan 8.190 nan 0.000 0.477 22 D N 0.097 120.480 120.400 -0.029 0.000 2.378 22 D HA 0.346 4.986 4.640 0.000 0.000 0.265 22 D C -2.089 174.188 176.300 -0.039 0.000 1.229 22 D CA -1.906 52.088 54.000 -0.009 0.000 0.914 22 D CB 1.969 42.773 40.800 0.006 0.000 1.140 22 D HN 0.079 nan 8.370 nan 0.000 0.516 23 P HA -0.148 nan 4.420 nan 0.000 0.215 23 P C 1.208 178.449 177.300 -0.099 0.000 1.157 23 P CA 1.513 64.536 63.100 -0.129 0.000 0.874 23 P CB 0.351 31.963 31.700 -0.148 0.000 0.790 24 A N -0.161 122.639 122.820 -0.033 0.000 1.902 24 A HA -0.244 4.076 4.320 0.000 0.000 0.217 24 A C 2.301 179.918 177.584 0.055 0.000 1.181 24 A CA 2.018 54.060 52.037 0.007 0.000 0.623 24 A CB -1.235 17.805 19.000 0.067 0.000 0.818 24 A HN 0.148 nan 8.150 nan 0.000 0.443 25 K N -0.329 120.096 120.400 0.041 0.000 2.057 25 K HA -0.068 4.252 4.320 0.000 0.000 0.207 25 K C 2.146 178.795 176.600 0.081 0.000 1.049 25 K CA 1.180 57.497 56.287 0.051 0.000 0.931 25 K CB -0.338 32.185 32.500 0.038 0.000 0.714 25 K HN 0.354 nan 8.250 nan 0.000 0.440 26 A N 0.503 123.351 122.820 0.048 0.000 1.883 26 A HA -0.214 4.106 4.320 0.000 0.000 0.217 26 A C 2.080 179.852 177.584 0.314 0.000 1.186 26 A CA 1.500 53.600 52.037 0.106 0.000 0.624 26 A CB -0.953 17.852 19.000 -0.326 0.000 0.822 26 A HN 0.573 nan 8.150 nan 0.000 0.444 27 Y N 0.843 121.181 120.300 0.064 0.000 2.181 27 Y HA -0.146 4.404 4.550 0.000 0.000 0.288 27 Y C 2.186 178.198 175.900 0.187 0.000 1.146 27 Y CA 1.929 60.097 58.100 0.113 0.000 1.164 27 Y CB -0.327 38.114 38.460 -0.032 0.000 0.982 27 Y HN 0.321 nan 8.280 nan 0.000 0.515 28 K N -0.298 120.142 120.400 0.066 0.000 2.026 28 K HA -0.165 4.155 4.320 0.000 0.000 0.208 28 K C 1.723 178.324 176.600 0.001 0.000 1.048 28 K CA 1.590 57.857 56.287 -0.033 0.000 0.929 28 K CB -0.202 32.301 32.500 0.006 0.000 0.713 28 K HN 0.246 nan 8.250 nan 0.000 0.439 29 D N 0.193 120.647 120.400 0.091 0.000 2.097 29 D HA -0.189 4.451 4.640 0.000 0.000 0.195 29 D C 1.748 178.096 176.300 0.080 0.000 0.989 29 D CA 1.058 55.112 54.000 0.090 0.000 0.827 29 D CB -0.464 40.428 40.800 0.155 0.000 0.966 29 D HN 0.207 nan 8.370 nan 0.000 0.456 30 Y N 1.455 121.788 120.300 0.056 0.000 2.114 30 Y HA -0.230 4.320 4.550 0.000 0.000 0.282 30 Y C 2.117 177.959 175.900 -0.098 0.000 1.165 30 Y CA 1.529 59.630 58.100 0.003 0.000 1.148 30 Y CB -0.415 38.129 38.460 0.140 0.000 0.972 30 Y HN -0.057 nan 8.280 nan 0.000 0.504 31 L N -0.126 120.967 121.223 -0.217 0.000 2.056 31 L HA -0.166 4.174 4.340 0.000 0.000 0.207 31 L C 2.788 179.504 176.870 -0.256 0.000 1.078 31 L CA 1.038 55.672 54.840 -0.342 0.000 0.749 31 L CB -0.962 40.897 42.059 -0.334 0.000 0.901 31 L HN 0.378 nan 8.230 nan 0.000 0.433 32 A N -1.113 121.605 122.820 -0.169 0.000 2.125 32 A HA -0.126 4.194 4.320 0.000 0.000 0.219 32 A C 2.244 179.748 177.584 -0.134 0.000 1.156 32 A CA 1.531 53.495 52.037 -0.122 0.000 0.671 32 A CB -0.330 18.625 19.000 -0.074 0.000 0.794 32 A HN 0.348 nan 8.150 nan 0.000 0.459 33 S N -1.501 114.089 115.700 -0.184 0.000 2.605 33 S HA 0.377 4.847 4.470 0.000 0.000 0.217 33 S C 1.291 175.758 174.600 -0.221 0.000 0.958 33 S CA 0.668 58.761 58.200 -0.179 0.000 0.919 33 S CB 0.021 63.112 63.200 -0.182 0.000 0.780 33 S HN 1.523 nan 8.310 nan 0.000 0.507 34 G N 1.313 109.964 108.800 -0.248 0.000 2.141 34 G HA2 -0.175 3.785 3.960 0.000 0.000 0.242 34 G HA3 -0.175 3.785 3.960 0.000 0.000 0.242 34 G C 0.331 175.036 174.900 -0.324 0.000 0.982 34 G CA -0.311 44.652 45.100 -0.228 0.000 0.662 34 G HN 0.780 nan 8.290 nan 0.000 0.527 35 G N -0.638 107.787 108.800 -0.627 0.000 2.544 35 G HA2 0.467 4.427 3.960 0.000 0.000 0.242 35 G HA3 0.467 4.427 3.960 0.000 0.000 0.242 35 G C 0.221 174.906 174.900 -0.358 0.000 1.247 35 G CA 0.552 45.109 45.100 -0.905 0.000 0.840 35 G HN 0.755 nan 8.290 nan 0.000 0.578 36 Q N 1.379 121.180 119.800 0.001 0.000 2.314 36 Q HA 0.280 4.620 4.340 0.000 0.000 0.258 36 Q C -2.187 173.984 176.000 0.285 0.000 0.954 36 Q CA -1.351 54.520 55.803 0.115 0.000 0.890 36 Q CB 0.921 29.728 28.738 0.115 0.000 1.210 36 Q HN 0.223 nan 8.270 nan 0.000 0.410 37 P HA 0.039 nan 4.420 nan 0.000 0.270 37 P C -0.695 176.754 177.300 0.248 0.000 1.223 37 P CA 0.017 63.290 63.100 0.289 0.000 0.785 37 P CB 0.475 32.274 31.700 0.165 0.000 0.923 38 I N 1.005 121.722 120.570 0.245 0.000 2.648 38 I HA 0.041 4.211 4.170 0.000 0.000 0.284 38 I C 1.438 177.566 176.117 0.019 0.000 1.153 38 I CA 0.606 61.932 61.300 0.044 0.000 1.426 38 I CB 0.232 38.143 38.000 -0.149 0.000 1.381 38 I HN 0.472 nan 8.210 nan 0.000 0.571 39 T N 1.389 115.951 114.554 0.014 0.000 2.864 39 T HA 0.361 4.711 4.350 0.000 0.000 0.276 39 T C 0.529 175.234 174.700 0.009 0.000 1.006 39 T CA -0.693 61.419 62.100 0.019 0.000 0.970 39 T CB 0.953 69.845 68.868 0.039 0.000 1.420 39 T HN 0.603 nan 8.240 nan 0.000 0.601 40 N N -1.024 117.697 118.700 0.035 0.000 2.747 40 N HA -0.141 4.599 4.740 0.000 0.000 0.249 40 N C -0.585 174.954 175.510 0.049 0.000 1.107 40 N CA 0.344 53.420 53.050 0.043 0.000 0.707 40 N CB -2.368 36.135 38.487 0.026 0.000 1.054 40 N HN 0.725 nan 8.380 nan 0.000 0.555 41 C N 0.706 120.045 119.300 0.065 0.000 2.527 41 C HA 0.482 4.942 4.460 0.000 0.000 0.396 41 C C 1.451 176.590 174.990 0.248 0.000 1.289 41 C CA -1.103 57.968 59.018 0.088 0.000 2.047 41 C CB 0.565 28.259 27.740 -0.076 0.000 2.568 41 C HN 0.254 nan 8.230 nan 0.000 0.573 42 V N 2.380 122.439 119.914 0.241 0.000 2.461 42 V HA 0.431 4.551 4.120 0.000 0.000 0.275 42 V C -0.131 176.105 176.094 0.237 0.000 1.047 42 V CA -0.363 62.061 62.300 0.207 0.000 0.955 42 V CB 0.194 32.098 31.823 0.135 0.000 0.988 42 V HN 0.828 nan 8.190 nan 0.000 0.471 43 K N 5.191 125.637 120.400 0.076 0.000 2.098 43 K HA 0.616 4.936 4.320 0.000 0.000 0.261 43 K C -0.457 176.091 176.600 -0.087 0.000 0.987 43 K CA -0.856 55.321 56.287 -0.183 0.000 0.916 43 K CB 1.374 33.701 32.500 -0.289 0.000 1.039 43 K HN 0.622 nan 8.250 nan 0.000 0.455 44 M N 2.451 121.975 119.600 -0.127 0.000 2.367 44 M HA 0.249 4.729 4.480 0.000 0.000 0.339 44 M C -0.453 175.813 176.300 -0.056 0.000 1.177 44 M CA -1.129 54.133 55.300 -0.062 0.000 1.068 44 M CB 0.583 33.135 32.600 -0.080 0.000 1.602 44 M HN 0.360 nan 8.290 nan 0.000 0.457 45 L N 4.755 125.957 121.223 -0.035 0.000 2.270 45 L HA 0.461 4.801 4.340 0.000 0.000 0.286 45 L C -0.520 176.344 176.870 -0.010 0.000 1.059 45 L CA -0.027 54.806 54.840 -0.012 0.000 0.839 45 L CB -0.186 41.862 42.059 -0.018 0.000 1.221 45 L HN 0.955 nan 8.230 nan 0.000 0.431 46 C N 0.380 119.709 119.300 0.048 0.000 3.259 46 C HA 0.504 4.964 4.460 0.000 0.000 0.328 46 C C 1.744 176.820 174.990 0.142 0.000 1.425 46 C CA -0.045 58.988 59.018 0.026 0.000 1.465 46 C CB 1.180 28.869 27.740 -0.084 0.000 1.890 46 C HN 0.736 nan 8.230 nan 0.000 0.450 47 T N -1.083 113.508 114.554 0.063 0.000 2.833 47 T HA -0.104 4.246 4.350 0.000 0.000 0.269 47 T C 0.947 175.752 174.700 0.175 0.000 1.054 47 T CA 2.247 64.394 62.100 0.079 0.000 1.135 47 T CB -0.933 67.948 68.868 0.021 0.000 0.869 47 T HN 0.863 nan 8.240 nan 0.000 0.466 48 H N 0.229 119.273 119.070 -0.042 0.000 2.862 48 H HA -0.128 4.428 4.556 0.000 0.000 0.290 48 H C 0.400 175.717 175.328 -0.018 0.000 1.211 48 H CA 1.106 57.135 56.048 -0.031 0.000 1.140 48 H CB -2.069 27.673 29.762 -0.034 0.000 1.341 48 H HN 0.591 nan 8.280 nan 0.000 0.392 49 T N -2.522 112.060 114.554 0.046 0.000 3.393 49 T HA 0.444 4.794 4.350 0.000 0.000 0.298 49 T C 0.948 175.649 174.700 0.001 0.000 1.004 49 T CA 0.174 62.289 62.100 0.026 0.000 0.956 49 T CB 0.733 69.614 68.868 0.022 0.000 1.182 49 T HN 0.467 nan 8.240 nan 0.000 0.497 50 G N 1.061 109.848 108.800 -0.020 0.000 2.543 50 G HA2 0.404 4.364 3.960 0.000 0.000 0.290 50 G HA3 0.404 4.364 3.960 0.000 0.000 0.290 50 G C 1.232 176.124 174.900 -0.013 0.000 1.310 50 G CA 0.075 45.159 45.100 -0.027 0.000 1.025 50 G HN 0.339 nan 8.290 nan 0.000 0.502 51 T N -3.385 111.162 114.554 -0.011 0.000 2.849 51 T HA 0.112 4.462 4.350 0.000 0.000 0.270 51 T C 2.027 176.731 174.700 0.007 0.000 1.066 51 T CA 1.566 63.666 62.100 -0.002 0.000 1.130 51 T CB -0.470 68.396 68.868 -0.004 0.000 0.864 51 T HN 2.245 nan 8.240 nan 0.000 0.481 52 G N 0.676 109.480 108.800 0.006 0.000 2.179 52 G HA2 -0.260 3.700 3.960 0.000 0.000 0.260 52 G HA3 -0.260 3.700 3.960 0.000 0.000 0.260 52 G C -0.057 174.865 174.900 0.038 0.000 0.977 52 G CA 0.236 45.353 45.100 0.028 0.000 0.641 52 G HN 0.747 nan 8.290 nan 0.000 0.533 53 Q N -0.364 119.439 119.800 0.005 0.000 2.454 53 Q HA 0.584 4.924 4.340 0.000 0.000 0.247 53 Q C 1.823 177.788 176.000 -0.057 0.000 1.028 53 Q CA 0.090 55.870 55.803 -0.038 0.000 0.910 53 Q CB 0.791 29.499 28.738 -0.050 0.000 1.276 53 Q HN 0.544 nan 8.270 nan 0.000 0.489 54 A N 2.541 125.224 122.820 -0.230 0.000 1.877 54 A HA -0.043 4.277 4.320 0.000 0.000 0.216 54 A C 0.808 178.333 177.584 -0.099 0.000 1.186 54 A CA 1.167 52.988 52.037 -0.360 0.000 0.620 54 A CB 0.078 18.247 19.000 -1.384 0.000 0.822 54 A HN 0.656 nan 8.150 nan 0.000 0.443 55 I N 0.562 121.057 120.570 -0.124 0.000 2.497 55 I HA 0.338 4.508 4.170 0.000 0.000 0.284 55 I C -0.570 175.549 176.117 0.004 0.000 1.060 55 I CA -0.360 60.931 61.300 -0.016 0.000 1.071 55 I CB 2.212 40.181 38.000 -0.053 0.000 1.216 55 I HN 0.257 nan 8.210 nan 0.000 0.442 56 T N 1.177 115.775 114.554 0.073 0.000 2.901 56 T HA 0.356 4.706 4.350 0.000 0.000 0.293 56 T C 0.797 175.597 174.700 0.166 0.000 1.084 56 T CA -0.653 61.499 62.100 0.087 0.000 1.008 56 T CB 2.079 70.991 68.868 0.074 0.000 1.170 56 T HN 0.325 nan 8.240 nan 0.000 0.509 57 V N -1.330 118.666 119.914 0.137 0.000 3.217 57 V HA 0.270 4.390 4.120 0.000 0.000 0.264 57 V C 0.774 177.051 176.094 0.306 0.000 1.135 57 V CA 1.210 63.617 62.300 0.178 0.000 1.142 57 V CB -1.632 30.247 31.823 0.092 0.000 0.754 57 V HN 1.261 nan 8.190 nan 0.000 0.484 58 T N -3.663 111.011 114.554 0.200 0.000 2.896 58 T HA 0.637 4.987 4.350 0.000 0.000 0.297 58 T C -3.359 171.228 174.700 -0.189 0.000 1.108 58 T CA -2.186 59.877 62.100 -0.062 0.000 1.004 58 T CB 1.806 70.619 68.868 -0.092 0.000 1.159 58 T HN 0.044 nan 8.240 nan 0.000 0.499 59 P HA 0.253 nan 4.420 nan 0.000 0.265 59 P C -0.018 177.192 177.300 -0.151 0.000 1.193 59 P CA 0.101 63.012 63.100 -0.315 0.000 0.765 59 P CB 0.294 31.754 31.700 -0.399 0.000 0.823 60 E N 1.170 121.318 120.200 -0.086 0.000 3.029 60 E HA 0.204 4.554 4.350 0.000 0.000 0.196 60 E C 0.053 176.599 176.600 -0.091 0.000 0.973 60 E CA -0.392 55.966 56.400 -0.069 0.000 1.242 60 E CB 0.620 30.307 29.700 -0.022 0.000 1.056 60 E HN 0.412 nan 8.360 nan 0.000 0.469 61 A N 2.133 124.842 122.820 -0.185 0.000 2.520 61 A HA 0.204 4.524 4.320 0.000 0.000 0.235 61 A C 0.644 178.121 177.584 -0.179 0.000 1.065 61 A CA -0.107 51.779 52.037 -0.252 0.000 0.764 61 A CB 0.026 18.651 19.000 -0.625 0.000 1.002 61 A HN 0.288 nan 8.150 nan 0.000 0.502 62 N N 1.118 119.772 118.700 -0.076 0.000 2.604 62 N HA 0.329 5.069 4.740 0.000 0.000 0.297 62 N C 0.615 176.161 175.510 0.060 0.000 1.266 62 N CA -0.797 52.254 53.050 0.002 0.000 0.961 62 N CB 0.061 38.565 38.487 0.028 0.000 1.166 62 N HN 0.355 nan 8.380 nan 0.000 0.601 63 M N -0.413 119.242 119.600 0.092 0.000 2.435 63 M HA -0.044 4.436 4.480 0.000 0.000 0.262 63 M C -0.320 176.046 176.300 0.111 0.000 1.065 63 M CA 1.186 56.558 55.300 0.120 0.000 1.076 63 M CB -0.983 31.659 32.600 0.070 0.000 1.403 63 M HN 0.536 nan 8.290 nan 0.000 0.454 64 D N 0.232 120.684 120.400 0.087 0.000 2.463 64 D HA 0.207 4.847 4.640 0.000 0.000 0.224 64 D C 0.185 176.521 176.300 0.061 0.000 1.174 64 D CA 0.156 54.200 54.000 0.074 0.000 0.829 64 D CB 0.543 41.386 40.800 0.073 0.000 0.993 64 D HN 0.413 nan 8.370 nan 0.000 0.497 65 Q N -0.161 119.677 119.800 0.063 0.000 2.605 65 Q HA 0.450 4.790 4.340 0.000 0.000 0.296 65 Q C -0.638 175.363 176.000 0.002 0.000 1.056 65 Q CA -0.907 54.904 55.803 0.013 0.000 0.778 65 Q CB 2.293 31.027 28.738 -0.006 0.000 1.497 65 Q HN -0.184 nan 8.270 nan 0.000 0.443 66 E N 0.406 120.587 120.200 -0.032 0.000 2.256 66 E HA 0.522 4.872 4.350 0.000 0.000 0.267 66 E C -1.263 175.207 176.600 -0.217 0.000 0.892 66 E CA -0.497 55.818 56.400 -0.141 0.000 0.775 66 E CB 2.367 31.939 29.700 -0.212 0.000 1.207 66 E HN 0.397 nan 8.360 nan 0.000 0.420 67 S N 1.546 117.037 115.700 -0.347 0.000 2.475 67 S HA 0.695 5.165 4.470 0.000 0.000 0.298 67 S C -0.861 173.560 174.600 -0.299 0.000 1.119 67 S CA -0.512 57.589 58.200 -0.164 0.000 1.085 67 S CB 0.378 63.499 63.200 -0.132 0.000 1.028 67 S HN 0.261 nan 8.310 nan 0.000 0.489 68 F N 0.379 120.396 119.950 0.112 0.000 2.603 68 F HA 0.592 5.119 4.527 0.000 0.000 0.317 68 F C 0.891 176.784 175.800 0.155 0.000 1.066 68 F CA -0.930 57.137 58.000 0.112 0.000 0.941 68 F CB 1.243 40.279 39.000 0.059 0.000 1.291 68 F HN 0.630 nan 8.300 nan 0.000 0.472 69 G N 0.423 109.409 108.800 0.310 0.000 2.378 69 G HA2 0.385 4.345 3.960 0.000 0.000 0.255 69 G HA3 0.385 4.345 3.960 0.000 0.000 0.255 69 G C 0.867 175.796 174.900 0.048 0.000 1.270 69 G CA -0.020 45.141 45.100 0.102 0.000 0.876 69 G HN 0.959 nan 8.290 nan 0.000 0.521 70 G N 2.277 111.026 108.800 -0.084 0.000 2.514 70 G HA2 -0.110 3.850 3.960 0.000 0.000 0.217 70 G HA3 -0.110 3.850 3.960 0.000 0.000 0.217 70 G C 2.063 176.952 174.900 -0.018 0.000 1.198 70 G CA 1.702 46.782 45.100 -0.034 0.000 0.780 70 G HN 1.026 nan 8.290 nan 0.000 0.565 71 A N 0.982 123.780 122.820 -0.036 0.000 1.986 71 A HA -0.071 4.249 4.320 0.000 0.000 0.220 71 A C 2.705 180.268 177.584 -0.035 0.000 1.171 71 A CA 2.751 54.774 52.037 -0.023 0.000 0.640 71 A CB -0.719 18.271 19.000 -0.017 0.000 0.811 71 A HN 0.913 nan 8.150 nan 0.000 0.451 72 S N -1.718 113.972 115.700 -0.016 0.000 2.481 72 S HA -0.106 4.364 4.470 0.000 0.000 0.231 72 S C 1.398 175.957 174.600 -0.069 0.000 0.996 72 S CA 1.156 59.342 58.200 -0.024 0.000 0.942 72 S CB -0.924 62.297 63.200 0.034 0.000 0.768 72 S HN 0.550 nan 8.310 nan 0.000 0.520 73 C N 1.008 120.267 119.300 -0.067 0.000 2.855 73 C HA 0.494 4.954 4.460 0.000 0.000 0.279 73 C C 1.093 176.020 174.990 -0.105 0.000 1.270 73 C CA -1.207 57.738 59.018 -0.121 0.000 1.702 73 C CB -1.807 25.866 27.740 -0.113 0.000 1.949 73 C HN 0.720 nan 8.230 nan 0.000 0.618 74 C N 1.631 120.874 119.300 -0.094 0.000 2.265 74 C HA 0.447 4.907 4.460 0.000 0.000 0.332 74 C C 1.706 176.553 174.990 -0.238 0.000 1.248 74 C CA -0.566 58.398 59.018 -0.091 0.000 1.727 74 C CB -1.004 26.749 27.740 0.022 0.000 2.348 74 C HN 0.656 nan 8.230 nan 0.000 0.519 75 L N 5.928 126.915 121.223 -0.394 0.000 2.079 75 L HA -0.048 4.292 4.340 0.000 0.000 0.210 75 L C 1.644 178.112 176.870 -0.671 0.000 1.081 75 L CA 2.240 56.715 54.840 -0.609 0.000 0.752 75 L CB -0.718 40.873 42.059 -0.778 0.000 0.896 75 L HN 0.884 nan 8.230 nan 0.000 0.433 76 Y N -2.107 117.973 120.300 -0.366 0.000 2.263 76 Y HA -0.177 4.373 4.550 0.000 0.000 0.292 76 Y C 2.677 178.281 175.900 -0.494 0.000 1.130 76 Y CA 1.185 58.954 58.100 -0.552 0.000 1.179 76 Y CB -1.112 36.733 38.460 -1.024 0.000 0.998 76 Y HN 0.228 nan 8.280 nan 0.000 0.532 77 C N -0.112 119.060 119.300 -0.212 0.000 2.446 77 C HA -0.105 4.355 4.460 0.000 0.000 0.277 77 C C 2.705 177.473 174.990 -0.369 0.000 1.275 77 C CA 0.613 59.530 59.018 -0.168 0.000 1.727 77 C CB -0.719 26.994 27.740 -0.044 0.000 2.010 77 C HN 0.451 nan 8.230 nan 0.000 0.486 78 R N -0.038 120.268 120.500 -0.323 0.000 2.120 78 R HA -0.088 4.252 4.340 0.000 0.000 0.234 78 R C 1.825 177.939 176.300 -0.310 0.000 1.123 78 R CA 1.143 57.051 56.100 -0.319 0.000 0.975 78 R CB -0.942 29.197 30.300 -0.268 0.000 0.866 78 R HN 0.518 nan 8.270 nan 0.000 0.446 79 C N -0.695 118.415 119.300 -0.317 0.000 2.618 79 C HA 0.132 4.592 4.460 0.000 0.000 0.264 79 C C 0.443 175.366 174.990 -0.112 0.000 1.334 79 C CA -0.361 58.521 59.018 -0.226 0.000 1.731 79 C CB -1.081 26.476 27.740 -0.305 0.000 1.852 79 C HN 0.569 nan 8.230 nan 0.000 0.566 80 H N 0.164 119.155 119.070 -0.132 0.000 2.862 80 H HA -0.166 4.390 4.556 0.000 0.000 0.290 80 H C 0.096 175.379 175.328 -0.076 0.000 1.211 80 H CA 1.442 57.446 56.048 -0.074 0.000 1.140 80 H CB -1.981 27.742 29.762 -0.065 0.000 1.341 80 H HN 0.638 nan 8.280 nan 0.000 0.392 81 I N -2.857 117.675 120.570 -0.063 0.000 3.170 81 I HA 0.521 4.691 4.170 0.000 0.000 0.312 81 I C 0.370 176.443 176.117 -0.073 0.000 1.085 81 I CA -1.136 60.132 61.300 -0.053 0.000 0.999 81 I CB 1.699 39.645 38.000 -0.088 0.000 1.233 81 I HN -0.312 nan 8.210 nan 0.000 0.467 82 D N 1.026 121.404 120.400 -0.037 0.000 2.368 82 D HA 0.175 4.815 4.640 0.000 0.000 0.240 82 D C -0.605 175.540 176.300 -0.259 0.000 1.169 82 D CA 0.518 54.503 54.000 -0.026 0.000 0.906 82 D CB 0.373 41.183 40.800 0.016 0.000 1.187 82 D HN 0.498 nan 8.370 nan 0.000 0.435 83 H N 0.411 119.265 119.070 -0.361 0.000 2.473 83 H HA 0.220 4.776 4.556 0.000 0.000 0.327 83 H C -1.165 173.838 175.328 -0.540 0.000 1.105 83 H CA -1.292 54.370 56.048 -0.643 0.000 1.280 83 H CB 1.086 30.456 29.762 -0.653 0.000 1.450 83 H HN 0.198 nan 8.280 nan 0.000 0.492 84 P HA 0.000 nan 4.420 nan 0.000 0.245 84 P C -0.321 176.855 177.300 -0.208 0.000 1.203 84 P CA 0.105 62.998 63.100 -0.345 0.000 0.792 84 P CB 0.763 32.246 31.700 -0.362 0.000 0.997 90 C N 3.353 122.298 119.300 -0.591 0.000 2.396 90 C HA 0.507 4.967 4.460 0.000 0.000 0.321 90 C C 0.523 175.401 174.990 -0.187 0.000 1.233 90 C CA 0.066 58.674 59.018 -0.684 0.000 1.440 90 C CB 0.269 27.373 27.740 -1.061 0.000 2.110 90 C HN 0.656 nan 8.230 nan 0.000 0.473 91 D N 3.812 124.151 120.400 -0.101 0.000 2.355 91 D HA -0.059 4.581 4.640 0.000 0.000 0.218 91 D C 1.236 177.527 176.300 -0.016 0.000 1.004 91 D CA 0.596 54.576 54.000 -0.033 0.000 0.880 91 D CB 0.146 40.940 40.800 -0.010 0.000 0.911 91 D HN 0.688 nan 8.370 nan 0.000 0.528 92 L N -0.637 120.575 121.223 -0.018 0.000 2.500 92 L HA 0.153 4.493 4.340 0.000 0.000 0.219 92 L C 1.322 178.166 176.870 -0.044 0.000 1.057 92 L CA -0.362 54.475 54.840 -0.005 0.000 0.854 92 L CB 0.018 42.098 42.059 0.035 0.000 1.078 92 L HN -0.185 nan 8.230 nan 0.000 0.480 93 K N 1.166 121.541 120.400 -0.041 0.000 2.484 93 K HA 0.136 4.456 4.320 0.000 0.000 0.280 93 K C 1.042 177.608 176.600 -0.057 0.000 1.013 93 K CA 1.024 57.291 56.287 -0.034 0.000 1.029 93 K CB 0.344 32.857 32.500 0.022 0.000 0.902 93 K HN 0.261 nan 8.250 nan 0.000 0.481 94 G N 2.926 111.660 108.800 -0.110 0.000 2.179 94 G HA2 -0.265 3.695 3.960 0.000 0.000 0.260 94 G HA3 -0.265 3.695 3.960 0.000 0.000 0.260 94 G C -0.049 174.695 174.900 -0.260 0.000 0.977 94 G CA 0.543 45.560 45.100 -0.138 0.000 0.641 94 G HN 0.599 nan 8.290 nan 0.000 0.533 95 K N -1.247 118.965 120.400 -0.314 0.000 2.307 95 K HA 0.712 5.032 4.320 0.000 0.000 0.239 95 K C -0.979 175.215 176.600 -0.676 0.000 1.083 95 K CA -0.888 55.182 56.287 -0.361 0.000 0.913 95 K CB 1.169 33.608 32.500 -0.102 0.000 1.322 95 K HN 0.092 nan 8.250 nan 0.000 0.514 96 Y N -0.193 120.140 120.300 0.054 0.000 2.409 96 Y HA 0.351 4.901 4.550 0.000 0.000 0.343 96 Y C -0.449 175.513 175.900 0.103 0.000 0.973 96 Y CA -1.055 57.090 58.100 0.075 0.000 1.064 96 Y CB 1.895 40.379 38.460 0.040 0.000 1.207 96 Y HN 0.032 nan 8.280 nan 0.000 0.452 97 V N 3.075 123.153 119.914 0.275 0.000 2.417 97 V HA 0.397 4.517 4.120 0.000 0.000 0.291 97 V C -0.688 175.611 176.094 0.341 0.000 1.024 97 V CA -0.991 61.490 62.300 0.300 0.000 0.861 97 V CB 1.438 33.443 31.823 0.304 0.000 0.985 97 V HN 0.633 nan 8.190 nan 0.000 0.436 98 Q N 3.928 123.923 119.800 0.324 0.000 2.278 98 Q HA 0.655 4.995 4.340 0.000 0.000 0.257 98 Q C -0.848 175.323 176.000 0.286 0.000 0.928 98 Q CA 0.157 56.111 55.803 0.251 0.000 0.932 98 Q CB 1.730 30.569 28.738 0.168 0.000 1.221 98 Q HN 0.667 nan 8.270 nan 0.000 0.434 99 I N 4.421 125.044 120.570 0.089 0.000 2.465 99 I HA 0.389 4.559 4.170 0.000 0.000 0.291 99 I C -2.275 173.647 176.117 -0.325 0.000 1.014 99 I CA -2.718 58.386 61.300 -0.326 0.000 1.093 99 I CB 2.285 40.075 38.000 -0.350 0.000 1.267 99 I HN 0.364 nan 8.210 nan 0.000 0.431 100 P HA -0.008 nan 4.420 nan 0.000 0.264 100 P C 0.647 177.830 177.300 -0.194 0.000 1.183 100 P CA 0.309 63.243 63.100 -0.276 0.000 0.763 100 P CB 0.476 31.973 31.700 -0.339 0.000 0.807 101 T N 0.633 115.153 114.554 -0.057 0.000 2.849 101 T HA -0.138 4.212 4.350 0.000 0.000 0.270 101 T C 1.546 176.235 174.700 -0.017 0.000 1.066 101 T CA 2.139 64.231 62.100 -0.013 0.000 1.130 101 T CB -0.768 68.113 68.868 0.023 0.000 0.864 101 T HN 0.600 nan 8.240 nan 0.000 0.481 102 T N -1.901 112.643 114.554 -0.018 0.000 3.113 102 T HA 0.036 4.386 4.350 0.000 0.000 0.256 102 T C 1.657 176.347 174.700 -0.016 0.000 1.131 102 T CA 0.222 62.326 62.100 0.007 0.000 1.074 102 T CB -0.549 68.348 68.868 0.049 0.000 0.944 102 T HN 0.420 nan 8.240 nan 0.000 0.516 103 C N 0.916 120.152 119.300 -0.106 0.000 3.336 103 C HA 0.714 5.174 4.460 0.000 0.000 0.291 103 C C 2.655 177.543 174.990 -0.171 0.000 1.363 103 C CA -0.468 58.470 59.018 -0.134 0.000 1.737 103 C CB -0.809 26.779 27.740 -0.255 0.000 2.274 103 C HN 0.684 nan 8.230 nan 0.000 0.663 104 A N 2.317 125.068 122.820 -0.115 0.000 2.259 104 A HA -0.164 4.156 4.320 0.000 0.000 0.212 104 A C 1.631 179.224 177.584 0.015 0.000 1.178 104 A CA 1.624 53.653 52.037 -0.013 0.000 0.734 104 A CB -0.842 18.261 19.000 0.172 0.000 0.774 104 A HN 0.872 nan 8.150 nan 0.000 0.481 105 N N -1.433 117.267 118.700 0.000 0.000 2.521 105 N HA 0.020 4.760 4.740 0.000 0.000 0.188 105 N C 0.015 175.525 175.510 0.000 0.000 1.146 105 N CA 0.864 53.924 53.050 0.017 0.000 0.893 105 N CB 0.128 38.630 38.487 0.024 0.000 0.975 105 N HN 0.198 nan 8.380 nan 0.000 0.451 106 D N -0.998 119.383 120.400 -0.032 0.000 2.978 106 D HA 0.237 4.877 4.640 0.000 0.000 0.268 106 D C -2.229 174.044 176.300 -0.046 0.000 1.252 106 D CA -1.933 52.069 54.000 0.004 0.000 0.771 106 D CB 0.905 41.742 40.800 0.061 0.000 1.361 106 D HN -0.120 nan 8.370 nan 0.000 0.558 107 P HA -0.110 nan 4.420 nan 0.000 0.217 107 P C 1.623 178.833 177.300 -0.150 0.000 1.150 107 P CA 0.482 63.373 63.100 -0.347 0.000 0.832 107 P CB 0.492 31.669 31.700 -0.872 0.000 0.787 108 V N 0.153 119.991 119.914 -0.127 0.000 2.261 108 V HA -0.174 3.946 4.120 0.000 0.000 0.246 108 V C 2.610 178.721 176.094 0.029 0.000 1.047 108 V CA 2.615 64.848 62.300 -0.112 0.000 1.015 108 V CB -1.890 29.778 31.823 -0.258 0.000 0.642 108 V HN 0.168 nan 8.190 nan 0.000 0.446 109 G N -1.375 107.566 108.800 0.235 0.000 2.422 109 G HA2 -0.266 3.694 3.960 0.000 0.000 0.218 109 G HA3 -0.266 3.694 3.960 0.000 0.000 0.218 109 G C 1.548 176.465 174.900 0.027 0.000 1.140 109 G CA 0.706 45.953 45.100 0.245 0.000 0.775 109 G HN 0.459 nan 8.290 nan 0.000 0.545 110 F N 2.701 122.573 119.950 -0.129 0.000 2.095 110 F HA -0.189 4.338 4.527 0.000 0.000 0.298 110 F C 2.997 178.592 175.800 -0.341 0.000 1.104 110 F CA 2.434 60.267 58.000 -0.278 0.000 1.232 110 F CB -0.408 38.359 39.000 -0.388 0.000 0.987 110 F HN 0.208 nan 8.300 nan 0.000 0.475 111 T N -1.526 112.952 114.554 -0.128 0.000 3.035 111 T HA -0.071 4.279 4.350 0.000 0.000 0.268 111 T C 1.961 176.640 174.700 -0.034 0.000 1.109 111 T CA 1.221 63.275 62.100 -0.076 0.000 1.119 111 T CB -0.684 68.314 68.868 0.217 0.000 0.900 111 T HN 0.397 nan 8.240 nan 0.000 0.503 112 L N -0.259 120.930 121.223 -0.057 0.000 2.179 112 L HA 0.228 4.568 4.340 0.000 0.000 0.208 112 L C 3.103 179.942 176.870 -0.052 0.000 1.096 112 L CA 0.842 55.678 54.840 -0.008 0.000 0.779 112 L CB -0.197 41.876 42.059 0.023 0.000 0.922 112 L HN 0.149 nan 8.230 nan 0.000 0.443 113 R N -0.768 119.635 120.500 -0.161 0.000 2.246 113 R HA 0.092 4.432 4.340 0.000 0.000 0.199 113 R C 0.270 176.440 176.300 -0.217 0.000 0.984 113 R CA 0.142 56.138 56.100 -0.174 0.000 1.015 113 R CB 0.103 30.281 30.300 -0.203 0.000 0.930 113 R HN 0.360 nan 8.270 nan 0.000 0.475 114 N N 0.118 118.611 118.700 -0.346 0.000 2.471 114 N HA 0.274 5.014 4.740 0.000 0.000 0.288 114 N C -0.835 174.786 175.510 0.185 0.000 1.220 114 N CA -0.171 52.742 53.050 -0.229 0.000 0.893 114 N CB 2.111 40.109 38.487 -0.816 0.000 1.256 114 N HN -0.224 nan 8.380 nan 0.000 0.534 115 T N 0.313 115.077 114.554 0.351 0.000 2.848 115 T HA 0.311 4.661 4.350 0.000 0.000 0.285 115 T C -0.085 174.800 174.700 0.309 0.000 0.995 115 T CA -0.514 61.774 62.100 0.314 0.000 0.970 115 T CB 1.655 70.618 68.868 0.159 0.000 0.976 115 T HN 0.071 nan 8.240 nan 0.000 0.441 116 V N 2.486 122.420 119.914 0.032 0.000 2.488 116 V HA 0.149 4.269 4.120 0.000 0.000 0.277 116 V C 1.010 177.058 176.094 -0.076 0.000 1.046 116 V CA -0.878 61.286 62.300 -0.226 0.000 0.986 116 V CB 0.850 32.425 31.823 -0.413 0.000 0.989 116 V HN 1.129 nan 8.190 nan 0.000 0.475 117 C N 6.012 125.283 119.300 -0.048 0.000 2.651 117 C HA 0.132 4.592 4.460 0.000 0.000 0.410 117 C C 2.218 177.185 174.990 -0.038 0.000 1.372 117 C CA 0.319 59.329 59.018 -0.013 0.000 1.707 117 C CB -0.389 27.358 27.740 0.010 0.000 2.501 117 C HN 1.120 nan 8.230 nan 0.000 0.598 118 T N 2.949 117.488 114.554 -0.024 0.000 2.977 118 T HA -0.106 4.244 4.350 0.000 0.000 0.271 118 T C 1.372 176.059 174.700 -0.022 0.000 1.105 118 T CA 1.739 63.823 62.100 -0.026 0.000 1.116 118 T CB -0.247 68.612 68.868 -0.015 0.000 0.878 118 T HN 0.612 nan 8.240 nan 0.000 0.509 119 V N 1.522 121.427 119.914 -0.014 0.000 2.326 119 V HA -0.036 4.084 4.120 0.000 0.000 0.237 119 V C 3.123 179.209 176.094 -0.014 0.000 1.044 119 V CA 1.257 63.551 62.300 -0.010 0.000 1.035 119 V CB -0.638 31.184 31.823 -0.001 0.000 0.675 119 V HN 0.847 nan 8.190 nan 0.000 0.470 120 C N 0.341 119.635 119.300 -0.011 0.000 2.618 120 C HA 0.560 5.020 4.460 0.000 0.000 0.264 120 C C 2.027 176.998 174.990 -0.031 0.000 1.334 120 C CA -0.186 58.825 59.018 -0.012 0.000 1.731 120 C CB -0.629 27.114 27.740 0.004 0.000 1.852 120 C HN 1.015 nan 8.230 nan 0.000 0.566 121 G N 0.740 109.506 108.800 -0.057 0.000 2.184 121 G HA2 -0.280 3.680 3.960 0.000 0.000 0.264 121 G HA3 -0.280 3.680 3.960 0.000 0.000 0.264 121 G C -0.070 174.736 174.900 -0.158 0.000 0.975 121 G CA 0.837 45.875 45.100 -0.104 0.000 0.642 121 G HN 0.623 nan 8.290 nan 0.000 0.536 122 M N -1.114 118.429 119.600 -0.096 0.000 2.613 122 M HA 0.573 5.053 4.480 0.000 0.000 0.301 122 M C 0.098 176.372 176.300 -0.043 0.000 1.205 122 M CA -0.965 54.288 55.300 -0.078 0.000 0.950 122 M CB 0.933 33.566 32.600 0.054 0.000 1.585 122 M HN 0.161 nan 8.290 nan 0.000 0.490 123 W N 1.555 122.956 121.300 0.168 0.000 2.308 123 W HA 0.162 4.822 4.660 0.000 0.000 0.324 123 W C 0.196 176.846 176.519 0.218 0.000 1.387 123 W CA -0.298 57.179 57.345 0.220 0.000 1.250 123 W CB 0.031 29.703 29.460 0.354 0.000 1.257 123 W HN 0.307 nan 8.180 nan 0.000 0.554 124 K N 2.043 122.689 120.400 0.411 0.000 2.472 124 K HA 0.230 4.550 4.320 0.000 0.000 0.280 124 K C 1.003 177.754 176.600 0.252 0.000 1.028 124 K CA 1.506 57.942 56.287 0.248 0.000 1.045 124 K CB 0.230 32.836 32.500 0.178 0.000 0.902 124 K HN 0.675 nan 8.250 nan 0.000 0.478 125 G N 2.727 111.592 108.800 0.109 0.000 2.225 125 G HA2 -0.292 3.668 3.960 0.000 0.000 0.254 125 G HA3 -0.292 3.668 3.960 0.000 0.000 0.254 125 G C -0.216 174.528 174.900 -0.259 0.000 0.988 125 G CA 0.249 45.287 45.100 -0.103 0.000 0.625 125 G HN 0.536 nan 8.290 nan 0.000 0.527 126 Y N -0.202 120.221 120.300 0.204 0.000 2.477 126 Y HA 0.510 5.060 4.550 0.000 0.000 0.340 126 Y C 1.273 177.303 175.900 0.216 0.000 0.987 126 Y CA -0.025 58.201 58.100 0.212 0.000 1.127 126 Y CB 1.109 39.735 38.460 0.277 0.000 1.139 126 Y HN 0.903 nan 8.280 nan 0.000 0.637 127 G N -0.821 108.129 108.800 0.250 0.000 2.699 127 G HA2 -0.265 3.695 3.960 0.000 0.000 0.198 127 G HA3 -0.265 3.695 3.960 0.000 0.000 0.198 127 G C 0.077 175.060 174.900 0.138 0.000 1.033 127 G CA -0.406 44.811 45.100 0.195 0.000 0.728 127 G HN 0.487 nan 8.290 nan 0.000 0.484 128 C N 2.946 122.335 119.300 0.149 0.000 2.592 128 C HA 0.554 5.014 4.460 0.000 0.000 0.408 128 C C 1.522 176.551 174.990 0.066 0.000 1.436 128 C CA 1.154 60.230 59.018 0.097 0.000 1.595 128 C CB -1.644 26.159 27.740 0.105 0.000 2.487 128 C HN 1.810 nan 8.230 nan 0.000 0.610 129 S N 0.000 115.729 115.700 0.048 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 63.217 63.200 0.029 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517