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 3qgz_1_A DATA FIRST_RESID 13 DATA SEQUENCE PGGDTIFGKI IRKEIPAKII FEDDQCLAFH DISPQAPTHF LVIPKKHISQ DATA SEQUENCE ISAAEDADES LLGHLMIVGK KCAADLGLKK GYRMVVNEGS DGGQSVYHVH DATA SEQUENCE LHVLGGRQMN WPPG 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 13 P HA 0.000 nan 4.420 nan 0.000 0.216 13 P C 0.000 177.344 177.300 0.073 0.000 1.155 13 P CA 0.000 63.136 63.100 0.061 0.000 0.800 13 P CB 0.000 31.729 31.700 0.048 0.000 0.726 14 G N 0.545 109.422 108.800 0.128 0.000 2.234 14 G HA2 0.324 4.283 3.960 -0.001 0.000 0.235 14 G HA3 0.324 4.283 3.960 -0.001 0.000 0.235 14 G C 0.738 175.731 174.900 0.156 0.000 0.997 14 G CA 0.688 45.894 45.100 0.176 0.000 0.623 14 G HN 1.777 nan 8.290 nan 0.000 0.514 15 G N 0.285 109.098 108.800 0.022 0.000 2.760 15 G HA2 0.246 4.205 3.960 -0.001 0.000 0.246 15 G HA3 0.246 4.205 3.960 -0.001 0.000 0.246 15 G C 0.007 174.812 174.900 -0.159 0.000 1.359 15 G CA 0.599 45.563 45.100 -0.226 0.000 0.861 15 G HN 1.680 nan 8.290 nan 0.000 0.541 16 D N -0.483 119.792 120.400 -0.208 0.000 2.427 16 D HA 0.309 4.949 4.640 -0.001 0.000 0.224 16 D C 1.339 177.603 176.300 -0.061 0.000 1.157 16 D CA 0.872 54.816 54.000 -0.093 0.000 0.828 16 D CB -0.222 40.542 40.800 -0.060 0.000 0.974 16 D HN 0.903 nan 8.370 nan 0.000 0.498 17 T N -3.208 111.313 114.554 -0.055 0.000 2.910 17 T HA 0.411 4.761 4.350 -0.001 0.000 0.279 17 T C 1.660 176.296 174.700 -0.107 0.000 0.989 17 T CA -0.825 61.247 62.100 -0.046 0.000 0.968 17 T CB 0.912 69.802 68.868 0.037 0.000 1.135 17 T HN -0.091 nan 8.240 nan 0.000 0.562 18 I N -0.362 120.084 120.570 -0.207 0.000 2.248 18 I HA -0.143 4.027 4.170 -0.001 0.000 0.248 18 I C 1.946 177.931 176.117 -0.219 0.000 1.107 18 I CA 1.611 62.748 61.300 -0.271 0.000 1.373 18 I CB -0.402 37.317 38.000 -0.467 0.000 1.055 18 I HN 0.517 nan 8.210 nan 0.000 0.418 19 F N 0.678 120.538 119.950 -0.150 0.000 2.325 19 F HA 0.018 4.544 4.527 -0.000 0.000 0.299 19 F C 2.485 178.122 175.800 -0.272 0.000 1.090 19 F CA 0.811 58.656 58.000 -0.259 0.000 1.392 19 F CB -1.613 37.143 39.000 -0.407 0.000 1.053 19 F HN 0.001 nan 8.300 nan 0.000 0.521 20 G N 0.218 109.002 108.800 -0.027 0.000 2.440 20 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.218 20 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.218 20 G C 1.828 176.709 174.900 -0.030 0.000 1.154 20 G CA 0.695 45.785 45.100 -0.016 0.000 0.767 20 G HN 0.270 nan 8.290 nan 0.000 0.552 21 K N -0.078 120.292 120.400 -0.050 0.000 2.057 21 K HA 0.025 4.345 4.320 -0.001 0.000 0.207 21 K C 2.431 178.986 176.600 -0.074 0.000 1.049 21 K CA 1.006 57.258 56.287 -0.059 0.000 0.931 21 K CB -0.242 32.217 32.500 -0.068 0.000 0.714 21 K HN 0.334 nan 8.250 nan 0.000 0.440 22 I N 0.928 121.439 120.570 -0.099 0.000 2.226 22 I HA -0.270 3.900 4.170 -0.001 0.000 0.245 22 I C 2.240 178.281 176.117 -0.126 0.000 1.100 22 I CA 1.235 62.432 61.300 -0.170 0.000 1.374 22 I CB -0.240 37.565 38.000 -0.325 0.000 1.057 22 I HN 0.106 nan 8.210 nan 0.000 0.413 23 I N 0.382 120.909 120.570 -0.072 0.000 2.286 23 I HA -0.259 3.911 4.170 -0.001 0.000 0.248 23 I C 2.333 178.440 176.117 -0.016 0.000 1.115 23 I CA 1.387 62.672 61.300 -0.025 0.000 1.392 23 I CB -0.296 37.717 38.000 0.022 0.000 1.065 23 I HN 0.127 nan 8.210 nan 0.000 0.418 24 R N 0.806 121.293 120.500 -0.022 0.000 2.313 24 R HA 0.005 4.345 4.340 -0.001 0.000 0.199 24 R C 0.256 176.539 176.300 -0.028 0.000 0.958 24 R CA 0.140 56.230 56.100 -0.017 0.000 1.047 24 R CB 0.212 30.504 30.300 -0.013 0.000 0.955 24 R HN 0.127 nan 8.270 nan 0.000 0.481 25 K N -0.529 119.844 120.400 -0.045 0.000 3.391 25 K HA -0.227 4.093 4.320 -0.001 0.000 0.307 25 K C 0.383 176.955 176.600 -0.046 0.000 1.304 25 K CA 1.183 57.440 56.287 -0.049 0.000 0.904 25 K CB -1.539 30.940 32.500 -0.036 0.000 1.293 25 K HN 0.456 nan 8.250 nan 0.000 0.470 26 E N 0.408 120.580 120.200 -0.046 0.000 2.046 26 E HA -0.013 4.337 4.350 -0.001 0.000 0.190 26 E C 1.459 178.031 176.600 -0.047 0.000 0.982 26 E CA 1.390 57.765 56.400 -0.041 0.000 0.800 26 E CB 0.031 29.708 29.700 -0.038 0.000 0.756 26 E HN 0.644 nan 8.360 nan 0.000 0.449 27 I N -2.013 118.519 120.570 -0.063 0.000 3.067 27 I HA 0.513 4.683 4.170 -0.001 0.000 0.312 27 I C -2.777 173.291 176.117 -0.082 0.000 1.073 27 I CA -3.100 58.161 61.300 -0.066 0.000 1.016 27 I CB 1.818 39.775 38.000 -0.071 0.000 1.227 27 I HN -0.331 nan 8.210 nan 0.000 0.456 28 P HA 0.520 nan 4.420 nan 0.000 0.284 28 P C -1.235 176.008 177.300 -0.095 0.000 1.253 28 P CA -0.199 62.862 63.100 -0.066 0.000 0.800 28 P CB 1.409 33.086 31.700 -0.037 0.000 0.961 29 A N 2.327 125.088 122.820 -0.099 0.000 2.574 29 A HA 0.489 4.808 4.320 -0.001 0.000 0.297 29 A C -0.979 176.609 177.584 0.007 0.000 1.062 29 A CA -0.816 51.155 52.037 -0.110 0.000 0.686 29 A CB 1.216 19.979 19.000 -0.396 0.000 1.285 29 A HN 0.393 nan 8.150 nan 0.000 0.403 30 K N 2.193 122.670 120.400 0.128 0.000 2.180 30 K HA 0.368 4.688 4.320 -0.001 0.000 0.250 30 K C -0.771 175.958 176.600 0.214 0.000 1.135 30 K CA 0.255 56.659 56.287 0.194 0.000 1.037 30 K CB 0.002 32.678 32.500 0.292 0.000 1.624 30 K HN 0.569 nan 8.250 nan 0.000 0.382 31 I N 3.870 124.516 120.570 0.126 0.000 2.496 31 I HA 0.028 4.198 4.170 -0.001 0.000 0.285 31 I C 1.475 177.624 176.117 0.054 0.000 1.080 31 I CA 0.017 61.383 61.300 0.111 0.000 1.404 31 I CB 0.640 38.680 38.000 0.066 0.000 1.403 31 I HN 0.583 nan 8.210 nan 0.000 0.539 32 I N 2.981 123.554 120.570 0.005 0.000 4.323 32 I HA 0.405 4.575 4.170 -0.001 0.000 0.328 32 I C -0.178 175.964 176.117 0.042 0.000 1.310 32 I CA 0.147 61.414 61.300 -0.055 0.000 1.186 32 I CB 0.836 38.688 38.000 -0.248 0.000 1.130 32 I HN 0.377 nan 8.210 nan 0.000 0.411 33 F N 1.582 121.472 119.950 -0.100 0.000 2.650 33 F HA 0.591 5.117 4.527 -0.001 0.000 0.310 33 F C -1.421 174.367 175.800 -0.021 0.000 1.112 33 F CA -0.491 57.465 58.000 -0.073 0.000 0.986 33 F CB 1.689 40.620 39.000 -0.115 0.000 1.285 33 F HN 0.063 nan 8.300 nan 0.000 0.440 34 E N 3.876 123.858 120.200 -0.363 0.000 2.321 34 E HA 0.446 4.796 4.350 -0.001 0.000 0.278 34 E C -2.078 174.334 176.600 -0.313 0.000 0.902 34 E CA -0.626 55.692 56.400 -0.136 0.000 0.758 34 E CB 2.022 31.682 29.700 -0.065 0.000 1.213 34 E HN 0.674 nan 8.360 nan 0.000 0.426 35 D N 1.753 122.147 120.400 -0.009 0.000 2.781 35 D HA 0.232 4.872 4.640 -0.001 0.000 0.295 35 D C 0.059 176.400 176.300 0.069 0.000 1.143 35 D CA -0.436 53.575 54.000 0.018 0.000 1.076 35 D CB 0.238 41.139 40.800 0.168 0.000 1.444 35 D HN 0.229 nan 8.370 nan 0.000 0.567 36 D N -0.947 119.485 120.400 0.054 0.000 2.348 36 D HA -0.054 4.586 4.640 -0.001 0.000 0.216 36 D C 1.235 177.568 176.300 0.055 0.000 0.970 36 D CA 1.005 55.028 54.000 0.038 0.000 0.889 36 D CB 0.237 41.044 40.800 0.011 0.000 0.912 36 D HN 0.408 nan 8.370 nan 0.000 0.524 37 Q N -0.982 118.869 119.800 0.085 0.000 2.392 37 Q HA 0.147 4.487 4.340 -0.001 0.000 0.219 37 Q C 0.720 176.819 176.000 0.166 0.000 0.895 37 Q CA 0.310 56.163 55.803 0.085 0.000 0.929 37 Q CB 1.134 29.858 28.738 -0.024 0.000 1.077 37 Q HN 0.362 nan 8.270 nan 0.000 0.532 38 C N -1.279 118.155 119.300 0.223 0.000 3.306 38 C HA 0.809 5.269 4.460 -0.001 0.000 0.335 38 C C -2.195 172.938 174.990 0.237 0.000 1.382 38 C CA -1.327 57.826 59.018 0.225 0.000 1.254 38 C CB 0.901 28.786 27.740 0.241 0.000 1.555 38 C HN 0.151 nan 8.230 nan 0.000 0.463 39 L N -0.155 121.192 121.223 0.208 0.000 2.465 39 L HA 1.000 5.339 4.340 -0.001 0.000 0.257 39 L C -0.166 176.824 176.870 0.199 0.000 0.988 39 L CA -1.287 53.697 54.840 0.239 0.000 0.827 39 L CB 0.559 42.741 42.059 0.205 0.000 1.397 39 L HN 1.457 nan 8.230 nan 0.000 0.410 40 A N 1.369 124.304 122.820 0.191 0.000 2.365 40 A HA 1.003 5.323 4.320 -0.001 0.000 0.318 40 A C -1.149 176.469 177.584 0.057 0.000 1.091 40 A CA -0.426 51.611 52.037 -0.000 0.000 0.763 40 A CB 1.215 20.169 19.000 -0.077 0.000 1.248 40 A HN 0.988 nan 8.150 nan 0.000 0.442 41 F N -0.671 119.239 119.950 -0.066 0.000 2.693 41 F HA 0.528 5.055 4.527 -0.000 0.000 0.309 41 F C -0.493 175.270 175.800 -0.061 0.000 1.129 41 F CA -1.060 56.886 58.000 -0.090 0.000 0.948 41 F CB 0.813 39.797 39.000 -0.026 0.000 1.315 41 F HN 0.572 nan 8.300 nan 0.000 0.447 42 H N 1.634 120.834 119.070 0.217 0.000 2.815 42 H HA 0.072 4.627 4.556 -0.001 0.000 0.350 42 H C -0.519 174.895 175.328 0.143 0.000 1.080 42 H CA 0.454 56.596 56.048 0.157 0.000 1.433 42 H CB 1.090 30.927 29.762 0.125 0.000 1.432 42 H HN 0.686 nan 8.280 nan 0.000 0.592 43 D N 2.036 122.496 120.400 0.101 0.000 2.382 43 D HA -0.068 4.572 4.640 -0.001 0.000 0.245 43 D C 1.066 177.391 176.300 0.043 0.000 1.120 43 D CA -0.256 53.716 54.000 -0.048 0.000 0.890 43 D CB 1.101 41.567 40.800 -0.556 0.000 1.201 43 D HN 0.435 nan 8.370 nan 0.000 0.433 44 I N 2.053 122.671 120.570 0.081 0.000 2.928 44 I HA -0.105 4.065 4.170 -0.001 0.000 0.266 44 I C 0.426 176.569 176.117 0.043 0.000 1.234 44 I CA 0.751 62.094 61.300 0.072 0.000 1.483 44 I CB 0.294 38.338 38.000 0.073 0.000 1.097 44 I HN 0.112 nan 8.210 nan 0.000 0.455 45 S N 3.344 119.060 115.700 0.026 0.000 2.062 45 S HA 0.382 4.852 4.470 -0.001 0.000 0.163 45 S C -2.488 172.155 174.600 0.073 0.000 1.612 45 S CA -0.972 57.258 58.200 0.050 0.000 1.251 45 S CB 0.329 63.568 63.200 0.066 0.000 1.174 45 S HN 0.148 nan 8.310 nan 0.000 0.428 46 P HA 0.173 nan 4.420 nan 0.000 0.271 46 P C -0.194 177.280 177.300 0.291 0.000 1.216 46 P CA -0.158 63.069 63.100 0.212 0.000 0.776 46 P CB 0.801 32.599 31.700 0.163 0.000 0.881 47 Q N 0.304 120.400 119.800 0.492 0.000 2.219 47 Q HA 0.435 4.774 4.340 -0.001 0.000 0.209 47 Q C 0.404 176.449 176.000 0.074 0.000 0.854 47 Q CA 0.003 55.913 55.803 0.178 0.000 0.960 47 Q CB 0.951 29.725 28.738 0.061 0.000 1.116 47 Q HN 0.598 nan 8.270 nan 0.000 0.500 48 A N 0.168 123.059 122.820 0.118 0.000 2.599 48 A HA 0.573 4.893 4.320 -0.001 0.000 0.290 48 A C -2.312 175.342 177.584 0.117 0.000 1.101 48 A CA -1.030 51.051 52.037 0.074 0.000 0.674 48 A CB 0.695 19.707 19.000 0.020 0.000 1.277 48 A HN -0.187 nan 8.150 nan 0.000 0.419 49 P HA -0.004 nan 4.420 nan 0.000 0.216 49 P C 0.394 177.775 177.300 0.135 0.000 1.150 49 P CA 1.587 64.745 63.100 0.096 0.000 0.837 49 P CB 0.198 31.943 31.700 0.074 0.000 0.786 50 T N -0.530 114.125 114.554 0.169 0.000 2.792 50 T HA 0.342 4.691 4.350 -0.001 0.000 0.280 50 T C -0.954 173.926 174.700 0.300 0.000 0.990 50 T CA -0.394 61.863 62.100 0.261 0.000 0.960 50 T CB 0.676 69.703 68.868 0.264 0.000 0.939 50 T HN 0.081 nan 8.240 nan 0.000 0.439 51 H N 3.505 122.715 119.070 0.234 0.000 3.224 51 H HA 0.489 5.045 4.556 -0.000 0.000 0.331 51 H C -1.486 173.962 175.328 0.199 0.000 1.002 51 H CA -1.070 55.054 56.048 0.127 0.000 1.473 51 H CB 0.589 30.418 29.762 0.112 0.000 1.830 51 H HN 0.614 nan 8.280 nan 0.000 0.485 52 F N 3.315 123.376 119.950 0.185 0.000 2.640 52 F HA 0.691 5.217 4.527 -0.001 0.000 0.324 52 F C -2.001 173.677 175.800 -0.203 0.000 1.077 52 F CA -1.283 56.644 58.000 -0.123 0.000 0.965 52 F CB 1.320 40.143 39.000 -0.294 0.000 1.351 52 F HN 0.199 nan 8.300 nan 0.000 0.487 53 L N 2.132 123.161 121.223 -0.322 0.000 2.342 53 L HA 0.787 5.127 4.340 -0.001 0.000 0.271 53 L C -1.072 175.516 176.870 -0.469 0.000 1.008 53 L CA -1.394 53.108 54.840 -0.563 0.000 0.818 53 L CB 2.092 43.600 42.059 -0.919 0.000 1.296 53 L HN 0.548 nan 8.230 nan 0.000 0.427 54 V N 3.514 123.231 119.914 -0.329 0.000 2.487 54 V HA 0.526 4.646 4.120 -0.001 0.000 0.298 54 V C -0.231 175.758 176.094 -0.175 0.000 1.028 54 V CA -0.528 61.651 62.300 -0.202 0.000 0.860 54 V CB 1.827 33.580 31.823 -0.116 0.000 0.991 54 V HN 0.629 nan 8.190 nan 0.000 0.427 55 I N 2.970 123.479 120.570 -0.102 0.000 2.608 55 I HA 0.775 4.944 4.170 -0.001 0.000 0.295 55 I C -2.773 173.422 176.117 0.130 0.000 1.049 55 I CA -2.668 58.633 61.300 0.000 0.000 1.063 55 I CB 2.966 40.897 38.000 -0.116 0.000 1.248 55 I HN 0.364 nan 8.210 nan 0.000 0.424 56 P HA 0.206 nan 4.420 nan 0.000 0.274 56 P C -0.466 177.011 177.300 0.294 0.000 1.231 56 P CA -0.289 62.934 63.100 0.205 0.000 0.790 56 P CB 1.324 33.105 31.700 0.135 0.000 0.951 57 K N 0.803 121.328 120.400 0.209 0.000 2.155 57 K HA -0.060 4.260 4.320 -0.001 0.000 0.203 57 K C 1.141 177.871 176.600 0.218 0.000 1.052 57 K CA 0.855 57.263 56.287 0.202 0.000 0.948 57 K CB -0.057 32.523 32.500 0.133 0.000 0.728 57 K HN 0.409 nan 8.250 nan 0.000 0.448 58 K N 1.965 122.458 120.400 0.156 0.000 2.412 58 K HA -0.072 4.248 4.320 -0.001 0.000 0.281 58 K C -0.603 176.053 176.600 0.093 0.000 1.027 58 K CA 0.029 56.385 56.287 0.114 0.000 0.989 58 K CB 0.378 32.908 32.500 0.050 0.000 0.935 58 K HN 0.133 nan 8.250 nan 0.000 0.475 59 H N 6.289 125.359 119.070 -0.000 0.000 3.015 59 H HA 0.147 4.702 4.556 -0.000 0.000 0.268 59 H C -0.766 174.465 175.328 -0.162 0.000 1.113 59 H CA -0.269 55.694 56.048 -0.142 0.000 1.479 59 H CB 0.155 29.935 29.762 0.031 0.000 1.493 59 H HN 0.453 nan 8.280 nan 0.000 0.486 60 I N 4.829 125.026 120.570 -0.621 0.000 2.389 60 I HA -0.026 4.143 4.170 -0.001 0.000 0.288 60 I C 1.492 177.279 176.117 -0.550 0.000 0.999 60 I CA -0.419 60.589 61.300 -0.487 0.000 1.129 60 I CB 2.056 39.919 38.000 -0.229 0.000 1.288 60 I HN 0.608 nan 8.210 nan 0.000 0.444 61 S N 4.541 119.968 115.700 -0.456 0.000 2.402 61 S HA -0.056 4.413 4.470 -0.001 0.000 0.229 61 S C 0.535 175.173 174.600 0.063 0.000 1.021 61 S CA 0.468 58.590 58.200 -0.131 0.000 0.974 61 S CB -0.078 63.155 63.200 0.055 0.000 0.800 61 S HN 0.783 nan 8.310 nan 0.000 0.484 62 Q N -1.445 118.359 119.800 0.007 0.000 2.702 62 Q HA 0.376 4.716 4.340 -0.001 0.000 0.289 62 Q C -0.035 175.958 176.000 -0.011 0.000 0.923 62 Q CA -0.899 54.915 55.803 0.020 0.000 0.787 62 Q CB 0.292 29.093 28.738 0.105 0.000 1.476 62 Q HN 0.044 nan 8.270 nan 0.000 0.402 63 I N 1.504 122.060 120.570 -0.022 0.000 2.286 63 I HA -0.215 3.955 4.170 -0.001 0.000 0.248 63 I C 2.323 178.434 176.117 -0.009 0.000 1.115 63 I CA 2.325 63.611 61.300 -0.023 0.000 1.392 63 I CB -1.075 36.908 38.000 -0.029 0.000 1.065 63 I HN 0.848 nan 8.210 nan 0.000 0.418 64 S N 1.048 116.753 115.700 0.007 0.000 2.507 64 S HA 0.016 4.486 4.470 -0.001 0.000 0.235 64 S C 1.857 176.462 174.600 0.009 0.000 0.988 64 S CA 0.752 58.960 58.200 0.013 0.000 0.944 64 S CB -0.261 62.956 63.200 0.027 0.000 0.762 64 S HN 0.397 nan 8.310 nan 0.000 0.526 65 A N 0.647 123.469 122.820 0.003 0.000 2.267 65 A HA 0.755 5.074 4.320 -0.001 0.000 0.213 65 A C 1.122 178.689 177.584 -0.027 0.000 1.192 65 A CA 0.189 52.220 52.037 -0.010 0.000 0.851 65 A CB -0.528 18.462 19.000 -0.018 0.000 0.881 65 A HN 0.745 nan 8.150 nan 0.000 0.494 66 A N 0.501 123.305 122.820 -0.028 0.000 2.445 66 A HA 0.499 4.818 4.320 -0.001 0.000 0.242 66 A C 0.127 177.701 177.584 -0.017 0.000 1.075 66 A CA -0.047 51.973 52.037 -0.029 0.000 0.777 66 A CB 0.215 19.200 19.000 -0.025 0.000 1.013 66 A HN 0.347 nan 8.150 nan 0.000 0.493 67 E N 0.382 120.573 120.200 -0.016 0.000 2.264 67 E HA 0.187 4.537 4.350 -0.001 0.000 0.260 67 E C 0.032 176.628 176.600 -0.006 0.000 0.961 67 E CA -0.761 55.634 56.400 -0.009 0.000 0.834 67 E CB 0.753 30.448 29.700 -0.009 0.000 1.230 67 E HN 0.636 nan 8.360 nan 0.000 0.412 68 D N 1.031 121.430 120.400 -0.003 0.000 2.133 68 D HA -0.172 4.467 4.640 -0.001 0.000 0.195 68 D C 1.427 177.727 176.300 -0.000 0.000 0.997 68 D CA 1.707 55.706 54.000 -0.001 0.000 0.840 68 D CB -0.050 40.750 40.800 -0.000 0.000 0.947 68 D HN 0.494 nan 8.370 nan 0.000 0.452 69 A N 0.848 123.667 122.820 -0.001 0.000 2.172 69 A HA -0.131 4.189 4.320 -0.001 0.000 0.216 69 A C 1.422 179.006 177.584 -0.001 0.000 1.154 69 A CA 0.989 53.025 52.037 -0.001 0.000 0.701 69 A CB -0.076 18.923 19.000 -0.001 0.000 0.789 69 A HN 0.030 nan 8.150 nan 0.000 0.465 70 D N -0.191 120.208 120.400 -0.002 0.000 2.349 70 D HA -0.023 4.616 4.640 -0.001 0.000 0.224 70 D C 1.398 177.702 176.300 0.006 0.000 1.029 70 D CA 0.340 54.340 54.000 -0.001 0.000 0.879 70 D CB -0.068 40.727 40.800 -0.008 0.000 0.906 70 D HN 0.621 nan 8.370 nan 0.000 0.528 71 E N 0.554 120.758 120.200 0.006 0.000 2.085 71 E HA -0.162 4.188 4.350 -0.001 0.000 0.194 71 E C 1.950 178.562 176.600 0.020 0.000 0.994 71 E CA 0.957 57.364 56.400 0.011 0.000 0.801 71 E CB 0.021 29.726 29.700 0.009 0.000 0.743 71 E HN 0.039 nan 8.360 nan 0.000 0.453 72 S N 0.570 116.281 115.700 0.019 0.000 2.382 72 S HA -0.143 4.327 4.470 -0.001 0.000 0.228 72 S C 1.977 176.608 174.600 0.052 0.000 1.027 72 S CA 0.766 58.983 58.200 0.029 0.000 0.991 72 S CB -0.120 63.087 63.200 0.012 0.000 0.823 72 S HN 0.194 nan 8.310 nan 0.000 0.469 73 L N 1.654 122.899 121.223 0.037 0.000 2.046 73 L HA 0.082 4.422 4.340 -0.001 0.000 0.208 73 L C 2.117 179.040 176.870 0.089 0.000 1.077 73 L CA 1.706 56.584 54.840 0.063 0.000 0.747 73 L CB -0.737 41.342 42.059 0.033 0.000 0.896 73 L HN 0.388 nan 8.230 nan 0.000 0.432 74 L N -0.653 120.599 121.223 0.048 0.000 2.046 74 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 74 L C 2.532 179.424 176.870 0.035 0.000 1.077 74 L CA 1.338 56.197 54.840 0.033 0.000 0.747 74 L CB -1.435 40.632 42.059 0.013 0.000 0.896 74 L HN 0.470 nan 8.230 nan 0.000 0.432 75 G N -1.488 107.340 108.800 0.045 0.000 2.432 75 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.219 75 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.219 75 G C 1.332 176.263 174.900 0.051 0.000 1.135 75 G CA 0.871 45.995 45.100 0.039 0.000 0.767 75 G HN 0.404 nan 8.290 nan 0.000 0.550 76 H N 0.602 119.666 119.070 -0.010 0.000 2.387 76 H HA 0.033 4.588 4.556 -0.001 0.000 0.299 76 H C 2.511 177.813 175.328 -0.045 0.000 1.099 76 H CA 1.410 57.447 56.048 -0.017 0.000 1.315 76 H CB -0.188 29.577 29.762 0.005 0.000 1.380 76 H HN 0.295 nan 8.280 nan 0.000 0.513 77 L N -0.678 120.527 121.223 -0.031 0.000 2.042 77 L HA -0.222 4.118 4.340 -0.001 0.000 0.210 77 L C 2.570 179.348 176.870 -0.153 0.000 1.076 77 L CA 1.590 56.367 54.840 -0.104 0.000 0.749 77 L CB -0.454 41.583 42.059 -0.038 0.000 0.893 77 L HN 0.386 nan 8.230 nan 0.000 0.432 78 M N -0.801 118.741 119.600 -0.098 0.000 2.175 78 M HA -0.175 4.305 4.480 -0.001 0.000 0.264 78 M C 2.297 178.528 176.300 -0.114 0.000 1.063 78 M CA 1.410 56.662 55.300 -0.080 0.000 1.119 78 M CB -0.276 32.310 32.600 -0.023 0.000 1.377 78 M HN 0.179 nan 8.290 nan 0.000 0.415 79 I N -0.068 120.414 120.570 -0.148 0.000 2.252 79 I HA -0.184 3.986 4.170 -0.001 0.000 0.245 79 I C 2.442 178.384 176.117 -0.291 0.000 1.102 79 I CA 1.266 62.465 61.300 -0.167 0.000 1.385 79 I CB -1.040 36.879 38.000 -0.135 0.000 1.064 79 I HN 0.104 nan 8.210 nan 0.000 0.414 80 V N 1.236 120.861 119.914 -0.481 0.000 2.343 80 V HA -0.203 3.916 4.120 -0.001 0.000 0.247 80 V C 2.698 178.531 176.094 -0.434 0.000 1.051 80 V CA 2.019 63.913 62.300 -0.678 0.000 1.036 80 V CB -1.427 29.859 31.823 -0.894 0.000 0.654 80 V HN 0.503 nan 8.190 nan 0.000 0.451 81 G N -0.274 108.376 108.800 -0.249 0.000 2.440 81 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.218 81 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.218 81 G C 1.627 176.430 174.900 -0.163 0.000 1.154 81 G CA 1.178 46.214 45.100 -0.107 0.000 0.767 81 G HN 0.521 nan 8.290 nan 0.000 0.552 82 K N 0.673 120.979 120.400 -0.156 0.000 2.032 82 K HA -0.125 4.195 4.320 -0.001 0.000 0.209 82 K C 2.437 178.993 176.600 -0.075 0.000 1.048 82 K CA 1.521 57.770 56.287 -0.064 0.000 0.927 82 K CB -0.229 32.282 32.500 0.019 0.000 0.712 82 K HN 0.245 nan 8.250 nan 0.000 0.441 83 K N 0.138 120.455 120.400 -0.138 0.000 2.057 83 K HA -0.127 4.192 4.320 -0.001 0.000 0.207 83 K C 2.304 178.821 176.600 -0.138 0.000 1.049 83 K CA 1.642 57.853 56.287 -0.126 0.000 0.931 83 K CB -0.190 32.203 32.500 -0.179 0.000 0.714 83 K HN 0.264 nan 8.250 nan 0.000 0.440 84 C N 0.543 119.702 119.300 -0.234 0.000 2.446 84 C HA -0.041 4.418 4.460 -0.001 0.000 0.277 84 C C 2.911 177.756 174.990 -0.241 0.000 1.275 84 C CA 0.714 59.527 59.018 -0.342 0.000 1.727 84 C CB -0.856 26.451 27.740 -0.722 0.000 2.010 84 C HN 0.542 nan 8.230 nan 0.000 0.486 85 A N 0.698 123.477 122.820 -0.068 0.000 1.908 85 A HA 0.004 4.324 4.320 -0.001 0.000 0.218 85 A C 2.361 179.967 177.584 0.037 0.000 1.181 85 A CA 2.193 54.244 52.037 0.023 0.000 0.627 85 A CB -0.888 18.014 19.000 -0.164 0.000 0.818 85 A HN 0.578 nan 8.150 nan 0.000 0.445 86 A N -0.077 122.756 122.820 0.022 0.000 1.902 86 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 86 A C 1.768 179.361 177.584 0.014 0.000 1.181 86 A CA 1.825 53.884 52.037 0.036 0.000 0.623 86 A CB -0.594 18.425 19.000 0.031 0.000 0.818 86 A HN 0.450 nan 8.150 nan 0.000 0.443 87 D N 0.054 120.443 120.400 -0.018 0.000 2.149 87 D HA -0.102 4.537 4.640 -0.001 0.000 0.198 87 D C 1.549 177.842 176.300 -0.011 0.000 0.990 87 D CA 0.998 54.987 54.000 -0.019 0.000 0.839 87 D CB -0.255 40.517 40.800 -0.046 0.000 0.948 87 D HN 0.460 nan 8.370 nan 0.000 0.460 88 L N -0.571 120.643 121.223 -0.016 0.000 2.612 88 L HA 0.189 4.529 4.340 -0.001 0.000 0.230 88 L C 1.263 178.167 176.870 0.057 0.000 1.140 88 L CA 0.212 55.066 54.840 0.024 0.000 0.896 88 L CB -0.075 42.000 42.059 0.027 0.000 1.065 88 L HN 0.071 nan 8.230 nan 0.000 0.447 89 G N 0.672 109.503 108.800 0.051 0.000 2.160 89 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.244 89 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.244 89 G C 0.289 175.236 174.900 0.077 0.000 1.022 89 G CA -0.287 44.848 45.100 0.058 0.000 0.741 89 G HN 0.286 nan 8.290 nan 0.000 0.508 90 L N -0.073 121.213 121.223 0.105 0.000 2.533 90 L HA 0.208 4.548 4.340 -0.001 0.000 0.239 90 L C 1.964 178.910 176.870 0.126 0.000 1.376 90 L CA -0.076 54.848 54.840 0.140 0.000 1.240 90 L CB -0.124 42.062 42.059 0.212 0.000 1.487 90 L HN 0.213 nan 8.230 nan 0.000 0.419 91 K N 0.216 120.664 120.400 0.080 0.000 2.283 91 K HA -0.103 4.217 4.320 -0.001 0.000 0.202 91 K C 1.505 178.128 176.600 0.038 0.000 1.048 91 K CA 1.046 57.366 56.287 0.055 0.000 0.948 91 K CB 0.133 32.656 32.500 0.038 0.000 0.742 91 K HN 0.345 nan 8.250 nan 0.000 0.458 92 K N 0.020 120.443 120.400 0.038 0.000 2.404 92 K HA 0.098 4.417 4.320 -0.001 0.000 0.194 92 K C 0.342 176.937 176.600 -0.009 0.000 1.023 92 K CA 0.215 56.508 56.287 0.011 0.000 1.094 92 K CB 0.985 33.493 32.500 0.013 0.000 0.841 92 K HN 0.276 nan 8.250 nan 0.000 0.523 93 G N 0.966 109.774 108.800 0.012 0.000 2.422 93 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.607 93 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.607 93 G C -1.575 173.344 174.900 0.031 0.000 1.270 93 G CA -0.651 44.401 45.100 -0.080 0.000 0.992 93 G HN 0.179 nan 8.290 nan 0.000 0.499 94 Y N -2.651 117.639 120.300 -0.016 0.000 2.741 94 Y HA 0.863 5.413 4.550 -0.001 0.000 0.339 94 Y C -0.764 175.111 175.900 -0.042 0.000 1.226 94 Y CA -1.075 57.009 58.100 -0.027 0.000 1.072 94 Y CB 0.987 39.434 38.460 -0.023 0.000 1.331 94 Y HN 0.906 nan 8.280 nan 0.000 0.453 95 R N 2.397 123.024 120.500 0.210 0.000 2.534 95 R HA 0.753 5.092 4.340 -0.001 0.000 0.301 95 R C -1.599 174.791 176.300 0.150 0.000 0.961 95 R CA -0.821 55.351 56.100 0.120 0.000 0.871 95 R CB 1.388 31.716 30.300 0.046 0.000 1.170 95 R HN 0.922 nan 8.270 nan 0.000 0.446 96 M N 4.186 123.869 119.600 0.138 0.000 2.268 96 M HA 0.433 4.912 4.480 -0.001 0.000 0.344 96 M C -1.058 175.258 176.300 0.026 0.000 1.106 96 M CA -1.073 54.259 55.300 0.053 0.000 1.010 96 M CB 2.181 34.825 32.600 0.073 0.000 1.649 96 M HN 0.237 nan 8.290 nan 0.000 0.443 97 V N 3.437 123.360 119.914 0.014 0.000 2.638 97 V HA 0.582 4.702 4.120 -0.001 0.000 0.306 97 V C -0.669 175.452 176.094 0.045 0.000 1.052 97 V CA -0.800 61.505 62.300 0.007 0.000 0.885 97 V CB 2.382 34.164 31.823 -0.069 0.000 0.999 97 V HN 0.655 nan 8.190 nan 0.000 0.424 98 V N 3.899 123.810 119.914 -0.005 0.000 2.487 98 V HA 0.527 4.647 4.120 -0.001 0.000 0.298 98 V C -0.495 175.560 176.094 -0.064 0.000 1.028 98 V CA -0.779 61.494 62.300 -0.045 0.000 0.860 98 V CB 2.045 33.831 31.823 -0.062 0.000 0.991 98 V HN 0.861 nan 8.190 nan 0.000 0.427 99 N N 3.201 121.840 118.700 -0.102 0.000 2.438 99 N HA 0.484 5.223 4.740 -0.001 0.000 0.282 99 N C -0.564 174.882 175.510 -0.107 0.000 1.037 99 N CA -0.490 52.506 53.050 -0.089 0.000 0.942 99 N CB 2.122 40.573 38.487 -0.060 0.000 1.136 99 N HN 0.804 nan 8.380 nan 0.000 0.481 100 E N 1.014 121.176 120.200 -0.063 0.000 2.191 100 E HA 0.587 4.936 4.350 -0.001 0.000 0.263 100 E C 0.365 176.968 176.600 0.004 0.000 0.881 100 E CA -0.531 55.846 56.400 -0.038 0.000 0.757 100 E CB 0.711 30.402 29.700 -0.014 0.000 1.147 100 E HN 0.718 nan 8.360 nan 0.000 0.414 101 G N 2.875 111.699 108.800 0.040 0.000 2.749 101 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.242 101 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.242 101 G C 0.818 175.788 174.900 0.117 0.000 1.364 101 G CA -0.062 45.129 45.100 0.151 0.000 0.888 101 G HN 0.572 nan 8.290 nan 0.000 0.566 102 S N -0.228 115.549 115.700 0.129 0.000 2.368 102 S HA -0.063 4.406 4.470 -0.001 0.000 0.224 102 S C 1.859 176.488 174.600 0.049 0.000 1.029 102 S CA 1.818 60.075 58.200 0.095 0.000 0.988 102 S CB -0.300 62.948 63.200 0.081 0.000 0.838 102 S HN 0.640 nan 8.310 nan 0.000 0.462 103 D N 1.135 121.555 120.400 0.033 0.000 2.178 103 D HA -0.011 4.629 4.640 -0.001 0.000 0.201 103 D C 1.976 178.273 176.300 -0.005 0.000 0.980 103 D CA 0.959 54.965 54.000 0.009 0.000 0.842 103 D CB -0.598 40.203 40.800 0.002 0.000 0.948 103 D HN 0.470 nan 8.370 nan 0.000 0.472 104 G N -0.682 108.117 108.800 -0.002 0.000 2.650 104 G HA2 0.158 4.118 3.960 -0.001 0.000 0.214 104 G HA3 0.158 4.118 3.960 -0.001 0.000 0.214 104 G C 1.188 176.076 174.900 -0.021 0.000 1.136 104 G CA 0.593 45.680 45.100 -0.022 0.000 0.789 104 G HN 0.448 nan 8.290 nan 0.000 0.536 105 G N -0.827 107.975 108.800 0.003 0.000 2.137 105 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.237 105 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.237 105 G C 0.148 175.072 174.900 0.039 0.000 1.002 105 G CA 0.352 45.464 45.100 0.019 0.000 0.702 105 G HN 0.759 nan 8.290 nan 0.000 0.515 106 Q N 0.007 119.814 119.800 0.012 0.000 2.296 106 Q HA 0.615 4.955 4.340 -0.001 0.000 0.262 106 Q C 0.945 176.947 176.000 0.004 0.000 0.981 106 Q CA 0.354 56.136 55.803 -0.035 0.000 0.905 106 Q CB 0.579 29.175 28.738 -0.237 0.000 1.186 106 Q HN 0.161 nan 8.270 nan 0.000 0.399 107 S N 2.324 118.063 115.700 0.064 0.000 2.559 107 S HA 0.184 4.654 4.470 -0.001 0.000 0.226 107 S C -0.534 174.132 174.600 0.109 0.000 1.030 107 S CA -0.256 58.014 58.200 0.117 0.000 0.956 107 S CB 1.070 64.330 63.200 0.099 0.000 0.900 107 S HN 0.450 nan 8.310 nan 0.000 0.510 108 V N 2.324 122.267 119.914 0.048 0.000 2.444 108 V HA 0.381 4.501 4.120 -0.001 0.000 0.294 108 V C -1.259 174.887 176.094 0.087 0.000 1.022 108 V CA -0.616 61.702 62.300 0.030 0.000 0.850 108 V CB 1.033 32.691 31.823 -0.275 0.000 0.992 108 V HN 0.347 nan 8.190 nan 0.000 0.426 109 Y N 4.288 124.720 120.300 0.220 0.000 2.826 109 Y HA 0.405 4.954 4.550 -0.001 0.000 0.371 109 Y C 0.395 176.554 175.900 0.431 0.000 1.252 109 Y CA -0.044 58.218 58.100 0.270 0.000 1.813 109 Y CB -0.221 38.350 38.460 0.186 0.000 1.913 109 Y HN 0.737 nan 8.280 nan 0.000 0.447 110 H N -1.130 118.171 119.070 0.386 0.000 2.966 110 H HA 0.462 5.018 4.556 -0.001 0.000 0.347 110 H C -1.080 174.497 175.328 0.416 0.000 1.048 110 H CA -0.868 55.451 56.048 0.451 0.000 1.295 110 H CB 1.082 31.180 29.762 0.560 0.000 1.744 110 H HN 0.059 nan 8.280 nan 0.000 0.513 111 V N 6.379 126.435 119.914 0.236 0.000 2.720 111 V HA 0.025 4.145 4.120 -0.001 0.000 0.307 111 V C 0.085 176.371 176.094 0.319 0.000 1.071 111 V CA 0.792 63.199 62.300 0.179 0.000 1.199 111 V CB -0.112 31.718 31.823 0.012 0.000 0.900 111 V HN 0.807 nan 8.190 nan 0.000 0.494 112 H N 3.949 123.035 119.070 0.027 0.000 2.954 112 H HA 0.512 5.067 4.556 -0.000 0.000 0.361 112 H C -1.367 173.871 175.328 -0.149 0.000 1.122 112 H CA -1.358 54.615 56.048 -0.125 0.000 1.217 112 H CB 1.613 31.231 29.762 -0.240 0.000 1.776 112 H HN 0.492 nan 8.280 nan 0.000 0.533 113 L N 4.104 125.245 121.223 -0.137 0.000 2.264 113 L HA 0.275 4.614 4.340 -0.001 0.000 0.289 113 L C -0.262 176.478 176.870 -0.218 0.000 1.044 113 L CA -0.236 54.516 54.840 -0.146 0.000 0.807 113 L CB 0.432 42.418 42.059 -0.122 0.000 1.192 113 L HN 0.635 nan 8.230 nan 0.000 0.425 114 H N 4.414 123.412 119.070 -0.119 0.000 2.582 114 H HA 0.438 4.994 4.556 -0.001 0.000 0.345 114 H C -0.873 174.274 175.328 -0.301 0.000 1.104 114 H CA -0.454 55.517 56.048 -0.127 0.000 1.390 114 H CB 1.624 31.376 29.762 -0.016 0.000 1.461 114 H HN 0.386 nan 8.280 nan 0.000 0.551 115 V N 5.491 125.149 119.914 -0.426 0.000 2.443 115 V HA 0.230 4.350 4.120 -0.001 0.000 0.293 115 V C -0.427 175.385 176.094 -0.470 0.000 1.021 115 V CA -0.666 61.246 62.300 -0.646 0.000 0.848 115 V CB 1.532 32.544 31.823 -1.350 0.000 0.998 115 V HN 0.423 nan 8.190 nan 0.000 0.424 116 L N 4.283 125.372 121.223 -0.224 0.000 2.365 116 L HA 1.038 5.377 4.340 -0.001 0.000 0.273 116 L C 0.547 177.423 176.870 0.010 0.000 1.000 116 L CA 0.194 54.946 54.840 -0.147 0.000 0.819 116 L CB 2.033 43.945 42.059 -0.245 0.000 1.284 116 L HN 0.835 nan 8.230 nan 0.000 0.418 117 G N -0.428 108.409 108.800 0.062 0.000 2.561 117 G HA2 0.515 4.474 3.960 -0.001 0.000 0.310 117 G HA3 0.515 4.474 3.960 -0.001 0.000 0.310 117 G C 0.112 175.070 174.900 0.096 0.000 1.292 117 G CA 0.129 45.291 45.100 0.104 0.000 0.811 117 G HN 0.961 nan 8.290 nan 0.000 0.482 118 G N -1.050 107.805 108.800 0.092 0.000 2.157 118 G HA2 0.030 3.990 3.960 -0.001 0.000 0.248 118 G HA3 0.030 3.990 3.960 -0.001 0.000 0.248 118 G C 0.319 175.251 174.900 0.054 0.000 0.979 118 G CA 1.610 46.755 45.100 0.075 0.000 0.650 118 G HN 1.602 nan 8.290 nan 0.000 0.529 119 R N -1.696 118.832 120.500 0.045 0.000 2.752 119 R HA 0.700 5.040 4.340 -0.001 0.000 0.271 119 R C -0.591 175.724 176.300 0.025 0.000 1.026 119 R CA -1.030 55.089 56.100 0.032 0.000 0.901 119 R CB 0.511 30.828 30.300 0.030 0.000 1.243 119 R HN 0.137 nan 8.270 nan 0.000 0.463 120 Q N 1.805 121.615 119.800 0.018 0.000 2.289 120 Q HA 0.167 4.506 4.340 -0.001 0.000 0.273 120 Q C -0.699 175.312 176.000 0.019 0.000 1.029 120 Q CA 0.377 56.187 55.803 0.013 0.000 0.896 120 Q CB 0.748 29.492 28.738 0.010 0.000 1.182 120 Q HN 0.498 nan 8.270 nan 0.000 0.385 121 M N 3.548 123.160 119.600 0.021 0.000 2.216 121 M HA 0.304 4.783 4.480 -0.001 0.000 0.356 121 M C 0.103 176.446 176.300 0.072 0.000 1.205 121 M CA -0.384 54.939 55.300 0.039 0.000 1.122 121 M CB 0.801 33.424 32.600 0.040 0.000 1.571 121 M HN 0.658 nan 8.290 nan 0.000 0.464 122 N N 1.192 119.949 118.700 0.095 0.000 2.538 122 N HA 0.446 5.186 4.740 -0.001 0.000 0.292 122 N C -1.742 173.941 175.510 0.288 0.000 1.262 122 N CA -0.282 52.849 53.050 0.134 0.000 0.976 122 N CB 1.575 40.107 38.487 0.076 0.000 1.161 122 N HN 0.687 nan 8.380 nan 0.000 0.598 123 W N 1.701 122.983 121.300 -0.029 0.000 3.097 123 W HA 0.363 5.022 4.660 -0.001 0.000 0.335 123 W C -2.110 174.395 176.519 -0.025 0.000 1.114 123 W CA -1.185 56.142 57.345 -0.029 0.000 1.231 123 W CB 1.559 31.002 29.460 -0.029 0.000 1.388 123 W HN 0.460 nan 8.180 nan 0.000 0.485 124 P HA 0.211 nan 4.420 nan 0.000 0.274 124 P C -2.468 174.495 177.300 -0.563 0.000 1.256 124 P CA -0.791 61.802 63.100 -0.845 0.000 0.795 124 P CB 0.592 31.940 31.700 -0.588 0.000 1.038 125 P HA 0.197 nan 4.420 nan 0.000 0.219 125 P C -0.073 177.073 177.300 -0.257 0.000 1.832 125 P CA 0.381 63.276 63.100 -0.342 0.000 1.014 125 P CB -0.050 31.450 31.700 -0.332 0.000 1.939 126 G N 0.000 108.676 108.800 -0.206 0.000 5.446 126 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 126 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 126 G CA 0.000 45.004 45.100 -0.160 0.000 0.502 126 G HN 0.000 nan 8.290 nan 0.000 0.925