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 1rzy_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 0.000 177.338 177.300 0.064 0.000 1.155 13 P CA 0.000 63.135 63.100 0.058 0.000 0.800 13 P CB 0.000 31.730 31.700 0.050 0.000 0.726 14 G N -0.252 108.616 108.800 0.114 0.000 2.304 14 G HA2 0.228 4.188 3.960 -0.000 0.000 0.252 14 G HA3 0.228 4.188 3.960 -0.000 0.000 0.252 14 G C 0.926 175.887 174.900 0.102 0.000 1.014 14 G CA 1.043 46.231 45.100 0.146 0.000 0.619 14 G HN 2.031 nan 8.290 nan 0.000 0.525 15 G N -1.258 107.524 108.800 -0.030 0.000 2.660 15 G HA2 0.456 4.416 3.960 -0.000 0.000 0.215 15 G HA3 0.456 4.416 3.960 -0.000 0.000 0.215 15 G C -0.126 174.658 174.900 -0.195 0.000 1.345 15 G CA 1.153 46.066 45.100 -0.312 0.000 0.877 15 G HN 2.018 nan 8.290 nan 0.000 0.549 16 D N -0.600 119.660 120.400 -0.234 0.000 2.963 16 D HA 0.765 5.405 4.640 -0.000 0.000 0.361 16 D C 0.806 177.062 176.300 -0.073 0.000 1.317 16 D CA 1.334 55.272 54.000 -0.103 0.000 0.832 16 D CB 0.180 40.942 40.800 -0.063 0.000 1.135 16 D HN 1.482 nan 8.370 nan 0.000 0.476 17 T N -4.154 110.360 114.554 -0.068 0.000 2.773 17 T HA 0.557 4.907 4.350 -0.000 0.000 0.278 17 T C 1.331 175.981 174.700 -0.083 0.000 1.011 17 T CA -0.465 61.601 62.100 -0.058 0.000 1.014 17 T CB 1.107 69.961 68.868 -0.024 0.000 1.293 17 T HN 0.024 nan 8.240 nan 0.000 0.554 18 I N -0.232 120.243 120.570 -0.158 0.000 2.208 18 I HA -0.118 4.051 4.170 -0.000 0.000 0.245 18 I C 1.968 178.098 176.117 0.022 0.000 1.097 18 I CA 1.592 62.822 61.300 -0.117 0.000 1.363 18 I CB -0.385 37.493 38.000 -0.202 0.000 1.051 18 I HN 0.490 nan 8.210 nan 0.000 0.413 19 F N 0.826 120.695 119.950 -0.134 0.000 2.365 19 F HA -0.012 4.515 4.527 -0.000 0.000 0.300 19 F C 2.454 178.104 175.800 -0.251 0.000 1.090 19 F CA 0.771 58.629 58.000 -0.236 0.000 1.408 19 F CB -1.828 36.947 39.000 -0.376 0.000 1.060 19 F HN 0.024 nan 8.300 nan 0.000 0.534 20 G N 0.235 109.038 108.800 0.005 0.000 2.402 20 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.216 20 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.216 20 G C 1.813 176.701 174.900 -0.021 0.000 1.162 20 G CA 0.369 45.462 45.100 -0.011 0.000 0.777 20 G HN 0.272 nan 8.290 nan 0.000 0.539 21 K N 0.007 120.390 120.400 -0.028 0.000 2.097 21 K HA 0.111 4.431 4.320 -0.000 0.000 0.205 21 K C 2.382 178.942 176.600 -0.065 0.000 1.050 21 K CA 0.636 56.899 56.287 -0.040 0.000 0.938 21 K CB -0.176 32.300 32.500 -0.039 0.000 0.718 21 K HN 0.318 nan 8.250 nan 0.000 0.442 22 I N 1.251 121.765 120.570 -0.093 0.000 2.226 22 I HA -0.269 3.900 4.170 -0.000 0.000 0.245 22 I C 2.318 178.343 176.117 -0.153 0.000 1.100 22 I CA 1.258 62.444 61.300 -0.191 0.000 1.374 22 I CB -0.275 37.493 38.000 -0.387 0.000 1.057 22 I HN 0.098 nan 8.210 nan 0.000 0.413 23 I N 0.472 120.985 120.570 -0.095 0.000 2.226 23 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 23 I C 2.349 178.450 176.117 -0.026 0.000 1.100 23 I CA 1.412 62.688 61.300 -0.040 0.000 1.374 23 I CB -0.342 37.665 38.000 0.011 0.000 1.057 23 I HN 0.142 nan 8.210 nan 0.000 0.413 24 R N 1.091 121.575 120.500 -0.026 0.000 2.323 24 R HA -0.006 4.334 4.340 -0.000 0.000 0.198 24 R C 0.308 176.590 176.300 -0.031 0.000 0.988 24 R CA 0.207 56.296 56.100 -0.019 0.000 1.041 24 R CB -0.045 30.246 30.300 -0.014 0.000 0.926 24 R HN 0.288 nan 8.270 nan 0.000 0.476 25 K N -0.504 119.865 120.400 -0.050 0.000 3.209 25 K HA -0.247 4.073 4.320 -0.000 0.000 0.289 25 K C 0.252 176.822 176.600 -0.049 0.000 1.191 25 K CA 1.150 57.402 56.287 -0.057 0.000 0.851 25 K CB -1.222 31.252 32.500 -0.044 0.000 1.242 25 K HN 0.400 nan 8.250 nan 0.000 0.480 26 E N 0.470 120.642 120.200 -0.047 0.000 2.152 26 E HA -0.069 4.281 4.350 -0.000 0.000 0.192 26 E C 1.007 177.580 176.600 -0.044 0.000 0.983 26 E CA 1.277 57.655 56.400 -0.038 0.000 0.818 26 E CB -0.046 29.634 29.700 -0.033 0.000 0.758 26 E HN 0.606 nan 8.360 nan 0.000 0.467 27 I N -1.246 119.288 120.570 -0.059 0.000 2.466 27 I HA 0.444 4.614 4.170 -0.000 0.000 0.289 27 I C -2.769 173.294 176.117 -0.090 0.000 1.026 27 I CA -2.926 58.336 61.300 -0.063 0.000 1.078 27 I CB 2.093 40.058 38.000 -0.058 0.000 1.249 27 I HN -0.291 nan 8.210 nan 0.000 0.429 28 P HA 0.449 nan 4.420 nan 0.000 0.272 28 P C -0.735 176.492 177.300 -0.121 0.000 1.240 28 P CA -0.101 62.946 63.100 -0.090 0.000 0.791 28 P CB 1.554 33.222 31.700 -0.053 0.000 0.978 29 A N 1.377 124.112 122.820 -0.141 0.000 2.593 29 A HA 0.501 4.821 4.320 -0.000 0.000 0.290 29 A C -0.492 177.076 177.584 -0.027 0.000 1.126 29 A CA -0.716 51.230 52.037 -0.153 0.000 0.695 29 A CB 1.178 19.891 19.000 -0.479 0.000 1.290 29 A HN 0.326 nan 8.150 nan 0.000 0.414 30 K N 1.910 122.363 120.400 0.088 0.000 2.278 30 K HA 0.240 4.559 4.320 -0.000 0.000 0.237 30 K C -0.395 176.297 176.600 0.152 0.000 1.229 30 K CA 0.278 56.662 56.287 0.161 0.000 1.155 30 K CB -0.737 31.944 32.500 0.301 0.000 1.590 30 K HN 0.565 nan 8.250 nan 0.000 0.290 31 I N 2.972 123.591 120.570 0.081 0.000 2.668 31 I HA -0.080 4.090 4.170 -0.000 0.000 0.285 31 I C 1.665 177.792 176.117 0.017 0.000 1.168 31 I CA 0.329 61.673 61.300 0.072 0.000 1.424 31 I CB 0.343 38.361 38.000 0.030 0.000 1.377 31 I HN 0.415 nan 8.210 nan 0.000 0.560 32 I N 3.600 124.150 120.570 -0.034 0.000 4.154 32 I HA 0.423 4.593 4.170 -0.000 0.000 0.334 32 I C -0.239 175.894 176.117 0.026 0.000 1.371 32 I CA -0.018 61.230 61.300 -0.086 0.000 1.110 32 I CB 0.727 38.544 38.000 -0.306 0.000 1.085 32 I HN 0.386 nan 8.210 nan 0.000 0.398 33 F N 1.679 121.556 119.950 -0.121 0.000 2.680 33 F HA 0.535 5.061 4.527 -0.000 0.000 0.315 33 F C -1.740 174.038 175.800 -0.036 0.000 1.099 33 F CA -0.595 57.350 58.000 -0.091 0.000 1.033 33 F CB 1.307 40.224 39.000 -0.137 0.000 1.285 33 F HN 0.147 nan 8.300 nan 0.000 0.457 34 E N 4.348 124.324 120.200 -0.373 0.000 2.311 34 E HA 0.462 4.812 4.350 -0.000 0.000 0.281 34 E C -2.186 174.252 176.600 -0.270 0.000 0.905 34 E CA -0.593 55.731 56.400 -0.127 0.000 0.778 34 E CB 1.841 31.503 29.700 -0.064 0.000 1.240 34 E HN 0.651 nan 8.360 nan 0.000 0.410 35 D N 1.988 122.385 120.400 -0.004 0.000 2.732 35 D HA 0.146 4.786 4.640 -0.000 0.000 0.292 35 D C 0.576 176.913 176.300 0.062 0.000 1.135 35 D CA -0.445 53.564 54.000 0.016 0.000 1.071 35 D CB 0.323 41.221 40.800 0.162 0.000 1.457 35 D HN 0.395 nan 8.370 nan 0.000 0.547 36 D N -1.058 119.366 120.400 0.041 0.000 2.350 36 D HA -0.182 4.458 4.640 -0.000 0.000 0.216 36 D C 0.960 177.285 176.300 0.042 0.000 0.968 36 D CA 1.175 55.192 54.000 0.029 0.000 0.894 36 D CB 0.064 40.868 40.800 0.006 0.000 0.909 36 D HN 0.532 nan 8.370 nan 0.000 0.520 37 Q N -0.629 119.209 119.800 0.063 0.000 2.423 37 Q HA 0.184 4.524 4.340 -0.000 0.000 0.231 37 Q C 0.972 177.064 176.000 0.154 0.000 0.894 37 Q CA 0.718 56.558 55.803 0.061 0.000 0.938 37 Q CB 1.116 29.807 28.738 -0.078 0.000 1.079 37 Q HN 0.518 nan 8.270 nan 0.000 0.552 38 C N -1.754 117.684 119.300 0.230 0.000 3.340 38 C HA 0.901 5.361 4.460 -0.000 0.000 0.333 38 C C -1.629 173.509 174.990 0.247 0.000 1.464 38 C CA -1.247 57.914 59.018 0.239 0.000 1.337 38 C CB 0.869 28.764 27.740 0.258 0.000 1.740 38 C HN 0.277 nan 8.230 nan 0.000 0.450 39 L N 0.854 122.206 121.223 0.216 0.000 2.434 39 L HA 0.883 5.222 4.340 -0.000 0.000 0.260 39 L C -0.533 176.447 176.870 0.183 0.000 0.983 39 L CA -0.231 54.746 54.840 0.229 0.000 0.820 39 L CB 1.897 44.075 42.059 0.198 0.000 1.361 39 L HN 1.519 nan 8.230 nan 0.000 0.410 40 A N 3.561 126.487 122.820 0.177 0.000 2.393 40 A HA 0.903 5.223 4.320 -0.000 0.000 0.306 40 A C -1.445 176.151 177.584 0.020 0.000 1.050 40 A CA -0.344 51.676 52.037 -0.028 0.000 0.724 40 A CB 0.893 19.823 19.000 -0.118 0.000 1.248 40 A HN 0.879 nan 8.150 nan 0.000 0.424 41 F N -0.494 119.385 119.950 -0.117 0.000 2.668 41 F HA 0.586 5.113 4.527 -0.000 0.000 0.309 41 F C -0.395 175.342 175.800 -0.106 0.000 1.117 41 F CA -1.115 56.790 58.000 -0.158 0.000 0.951 41 F CB 0.816 39.752 39.000 -0.106 0.000 1.323 41 F HN 0.547 nan 8.300 nan 0.000 0.451 42 H N 1.434 120.626 119.070 0.204 0.000 2.815 42 H HA 0.073 4.629 4.556 -0.000 0.000 0.350 42 H C -0.545 174.852 175.328 0.115 0.000 1.080 42 H CA 0.387 56.521 56.048 0.143 0.000 1.433 42 H CB 0.974 30.806 29.762 0.117 0.000 1.432 42 H HN 0.657 nan 8.280 nan 0.000 0.592 43 D N 2.149 122.598 120.400 0.082 0.000 2.389 43 D HA -0.074 4.565 4.640 -0.000 0.000 0.247 43 D C 1.149 177.461 176.300 0.019 0.000 1.128 43 D CA -0.327 53.623 54.000 -0.083 0.000 0.884 43 D CB 1.044 41.478 40.800 -0.610 0.000 1.194 43 D HN 0.400 nan 8.370 nan 0.000 0.441 44 I N 2.381 122.994 120.570 0.071 0.000 2.830 44 I HA -0.126 4.044 4.170 -0.000 0.000 0.263 44 I C 0.443 176.587 176.117 0.045 0.000 1.230 44 I CA 0.915 62.257 61.300 0.071 0.000 1.480 44 I CB 0.176 38.226 38.000 0.083 0.000 1.095 44 I HN 0.133 nan 8.210 nan 0.000 0.455 45 S N 3.328 119.044 115.700 0.026 0.000 2.204 45 S HA 0.354 4.824 4.470 -0.000 0.000 0.178 45 S C -2.500 172.141 174.600 0.068 0.000 1.493 45 S CA -0.971 57.259 58.200 0.050 0.000 1.266 45 S CB 0.283 63.524 63.200 0.068 0.000 1.232 45 S HN 0.179 nan 8.310 nan 0.000 0.406 46 P HA 0.025 nan 4.420 nan 0.000 0.262 46 P C -0.192 177.285 177.300 0.296 0.000 1.182 46 P CA 0.171 63.401 63.100 0.218 0.000 0.761 46 P CB 0.700 32.491 31.700 0.152 0.000 0.795 47 Q N 0.649 120.731 119.800 0.471 0.000 2.219 47 Q HA 0.440 4.780 4.340 -0.000 0.000 0.209 47 Q C 0.447 176.484 176.000 0.062 0.000 0.854 47 Q CA -0.026 55.874 55.803 0.162 0.000 0.960 47 Q CB 0.873 29.643 28.738 0.053 0.000 1.116 47 Q HN 0.632 nan 8.270 nan 0.000 0.500 48 A N -0.121 122.761 122.820 0.104 0.000 2.601 48 A HA 0.535 4.855 4.320 -0.000 0.000 0.291 48 A C -2.328 175.318 177.584 0.103 0.000 1.075 48 A CA -0.980 51.095 52.037 0.064 0.000 0.671 48 A CB 0.547 19.552 19.000 0.009 0.000 1.277 48 A HN -0.172 nan 8.150 nan 0.000 0.417 49 P HA -0.076 nan 4.420 nan 0.000 0.216 49 P C 0.465 177.833 177.300 0.114 0.000 1.154 49 P CA 1.820 64.969 63.100 0.080 0.000 0.865 49 P CB 0.175 31.914 31.700 0.065 0.000 0.789 50 T N -0.807 113.836 114.554 0.147 0.000 2.809 50 T HA 0.355 4.705 4.350 -0.000 0.000 0.284 50 T C -0.942 173.917 174.700 0.265 0.000 0.992 50 T CA -0.421 61.816 62.100 0.229 0.000 0.957 50 T CB 0.642 69.648 68.868 0.229 0.000 0.942 50 T HN 0.101 nan 8.240 nan 0.000 0.439 51 H N 3.678 122.870 119.070 0.203 0.000 3.287 51 H HA 0.466 5.022 4.556 -0.000 0.000 0.330 51 H C -1.481 173.950 175.328 0.170 0.000 1.064 51 H CA -1.027 55.075 56.048 0.090 0.000 1.544 51 H CB 0.520 30.336 29.762 0.090 0.000 1.918 51 H HN 0.611 nan 8.280 nan 0.000 0.477 52 F N 3.207 123.272 119.950 0.192 0.000 2.664 52 F HA 0.729 5.256 4.527 -0.001 0.000 0.329 52 F C -1.911 173.765 175.800 -0.206 0.000 1.090 52 F CA -1.260 56.678 58.000 -0.102 0.000 0.978 52 F CB 1.314 40.164 39.000 -0.249 0.000 1.378 52 F HN 0.172 nan 8.300 nan 0.000 0.495 53 L N 1.609 122.644 121.223 -0.313 0.000 2.341 53 L HA 0.826 5.166 4.340 -0.000 0.000 0.267 53 L C -1.157 175.451 176.870 -0.436 0.000 1.009 53 L CA -1.431 53.091 54.840 -0.530 0.000 0.819 53 L CB 2.118 43.642 42.059 -0.893 0.000 1.323 53 L HN 0.532 nan 8.230 nan 0.000 0.425 54 V N 3.115 122.858 119.914 -0.284 0.000 2.483 54 V HA 0.529 4.649 4.120 -0.000 0.000 0.297 54 V C -0.316 175.714 176.094 -0.106 0.000 1.027 54 V CA -0.449 61.757 62.300 -0.156 0.000 0.855 54 V CB 1.929 33.709 31.823 -0.072 0.000 0.995 54 V HN 0.631 nan 8.190 nan 0.000 0.424 55 I N 3.203 123.748 120.570 -0.041 0.000 2.689 55 I HA 0.808 4.978 4.170 -0.000 0.000 0.299 55 I C -2.819 173.415 176.117 0.194 0.000 1.059 55 I CA -2.615 58.744 61.300 0.098 0.000 1.055 55 I CB 3.101 41.128 38.000 0.044 0.000 1.243 55 I HN 0.372 nan 8.210 nan 0.000 0.425 56 P HA 0.263 nan 4.420 nan 0.000 0.282 56 P C -0.596 176.898 177.300 0.324 0.000 1.249 56 P CA -0.433 62.812 63.100 0.242 0.000 0.806 56 P CB 1.731 33.533 31.700 0.170 0.000 0.984 57 K N 0.761 121.298 120.400 0.227 0.000 2.217 57 K HA -0.049 4.270 4.320 -0.000 0.000 0.202 57 K C 1.154 177.897 176.600 0.239 0.000 1.051 57 K CA 0.809 57.227 56.287 0.218 0.000 0.952 57 K CB -0.008 32.575 32.500 0.139 0.000 0.736 57 K HN 0.413 nan 8.250 nan 0.000 0.453 58 K N 1.857 122.364 120.400 0.179 0.000 2.350 58 K HA -0.047 4.272 4.320 -0.000 0.000 0.279 58 K C -0.676 175.999 176.600 0.124 0.000 1.027 58 K CA -0.081 56.286 56.287 0.133 0.000 0.969 58 K CB 0.468 33.009 32.500 0.069 0.000 0.954 58 K HN 0.095 nan 8.250 nan 0.000 0.474 59 H N 6.309 125.392 119.070 0.022 0.000 2.934 59 H HA 0.175 4.731 4.556 -0.000 0.000 0.273 59 H C -0.817 174.428 175.328 -0.139 0.000 1.121 59 H CA -0.354 55.631 56.048 -0.106 0.000 1.451 59 H CB 0.227 30.016 29.762 0.045 0.000 1.469 59 H HN 0.474 nan 8.280 nan 0.000 0.476 60 I N 4.903 125.124 120.570 -0.581 0.000 2.389 60 I HA -0.036 4.133 4.170 -0.000 0.000 0.288 60 I C 1.531 177.346 176.117 -0.503 0.000 0.999 60 I CA -0.409 60.628 61.300 -0.438 0.000 1.129 60 I CB 2.050 39.928 38.000 -0.204 0.000 1.288 60 I HN 0.631 nan 8.210 nan 0.000 0.444 61 S N 4.720 120.156 115.700 -0.441 0.000 2.382 61 S HA -0.112 4.358 4.470 -0.000 0.000 0.228 61 S C 0.546 175.187 174.600 0.068 0.000 1.027 61 S CA 0.662 58.791 58.200 -0.117 0.000 0.991 61 S CB -0.108 63.103 63.200 0.018 0.000 0.823 61 S HN 0.789 nan 8.310 nan 0.000 0.469 62 Q N -1.704 118.103 119.800 0.011 0.000 2.647 62 Q HA 0.415 4.755 4.340 -0.000 0.000 0.283 62 Q C 0.075 176.072 176.000 -0.004 0.000 0.943 62 Q CA -0.771 55.046 55.803 0.024 0.000 0.813 62 Q CB 0.411 29.206 28.738 0.095 0.000 1.477 62 Q HN 0.037 nan 8.270 nan 0.000 0.393 63 I N 2.328 122.889 120.570 -0.014 0.000 2.248 63 I HA -0.308 3.862 4.170 -0.000 0.000 0.248 63 I C 2.238 178.352 176.117 -0.004 0.000 1.107 63 I CA 2.833 64.125 61.300 -0.014 0.000 1.373 63 I CB -0.147 37.841 38.000 -0.020 0.000 1.055 63 I HN 0.825 nan 8.210 nan 0.000 0.418 64 S N 0.097 115.802 115.700 0.009 0.000 2.474 64 S HA 0.003 4.472 4.470 -0.000 0.000 0.235 64 S C 1.888 176.493 174.600 0.008 0.000 0.997 64 S CA 0.675 58.882 58.200 0.013 0.000 0.949 64 S CB -0.619 62.597 63.200 0.027 0.000 0.766 64 S HN 0.456 nan 8.310 nan 0.000 0.517 65 A N 0.666 123.488 122.820 0.002 0.000 2.308 65 A HA 0.761 5.081 4.320 -0.000 0.000 0.217 65 A C 1.095 178.665 177.584 -0.024 0.000 1.216 65 A CA 0.173 52.203 52.037 -0.011 0.000 0.864 65 A CB -0.527 18.462 19.000 -0.018 0.000 0.902 65 A HN 0.745 nan 8.150 nan 0.000 0.499 66 A N 0.462 123.269 122.820 -0.022 0.000 2.445 66 A HA 0.478 4.797 4.320 -0.000 0.000 0.242 66 A C 0.150 177.727 177.584 -0.012 0.000 1.075 66 A CA -0.058 51.966 52.037 -0.022 0.000 0.777 66 A CB 0.113 19.104 19.000 -0.016 0.000 1.013 66 A HN 0.565 nan 8.150 nan 0.000 0.493 67 E N 0.264 120.458 120.200 -0.011 0.000 2.243 67 E HA 0.213 4.562 4.350 -0.000 0.000 0.260 67 E C -0.287 176.313 176.600 -0.001 0.000 0.985 67 E CA -0.917 55.480 56.400 -0.005 0.000 0.858 67 E CB 0.807 30.504 29.700 -0.005 0.000 1.210 67 E HN 0.635 nan 8.360 nan 0.000 0.411 68 D N 0.875 121.275 120.400 0.001 0.000 2.190 68 D HA -0.177 4.463 4.640 -0.000 0.000 0.200 68 D C 1.609 177.912 176.300 0.004 0.000 0.992 68 D CA 1.392 55.394 54.000 0.003 0.000 0.854 68 D CB -0.199 40.603 40.800 0.003 0.000 0.936 68 D HN 0.487 nan 8.370 nan 0.000 0.462 69 A N 0.844 123.666 122.820 0.003 0.000 2.121 69 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 69 A C 1.446 179.033 177.584 0.005 0.000 1.154 69 A CA 0.991 53.030 52.037 0.004 0.000 0.679 69 A CB -0.037 18.965 19.000 0.003 0.000 0.795 69 A HN 0.018 nan 8.150 nan 0.000 0.458 70 D N -0.096 120.307 120.400 0.005 0.000 2.336 70 D HA -0.009 4.631 4.640 -0.000 0.000 0.229 70 D C 1.353 177.662 176.300 0.015 0.000 1.061 70 D CA 0.243 54.247 54.000 0.008 0.000 0.875 70 D CB -0.059 40.742 40.800 0.001 0.000 0.904 70 D HN 0.618 nan 8.370 nan 0.000 0.525 71 E N 0.658 120.866 120.200 0.014 0.000 2.038 71 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 71 E C 1.959 178.577 176.600 0.029 0.000 1.000 71 E CA 0.993 57.404 56.400 0.019 0.000 0.803 71 E CB 0.021 29.730 29.700 0.015 0.000 0.750 71 E HN 0.059 nan 8.360 nan 0.000 0.448 72 S N 1.139 116.856 115.700 0.029 0.000 2.370 72 S HA -0.172 4.298 4.470 -0.000 0.000 0.226 72 S C 1.957 176.596 174.600 0.066 0.000 1.033 72 S CA 0.923 59.148 58.200 0.041 0.000 1.011 72 S CB -0.295 62.919 63.200 0.024 0.000 0.852 72 S HN 0.152 nan 8.310 nan 0.000 0.457 73 L N 1.973 123.226 121.223 0.049 0.000 2.012 73 L HA -0.048 4.291 4.340 -0.000 0.000 0.210 73 L C 1.959 178.891 176.870 0.104 0.000 1.073 73 L CA 1.680 56.563 54.840 0.072 0.000 0.748 73 L CB -0.729 41.356 42.059 0.043 0.000 0.891 73 L HN 0.291 nan 8.230 nan 0.000 0.431 74 L N -0.747 120.514 121.223 0.064 0.000 2.046 74 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 74 L C 2.527 179.428 176.870 0.052 0.000 1.077 74 L CA 1.263 56.133 54.840 0.050 0.000 0.747 74 L CB -1.432 40.643 42.059 0.028 0.000 0.896 74 L HN 0.478 nan 8.230 nan 0.000 0.432 75 G N -1.459 107.376 108.800 0.059 0.000 2.422 75 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.218 75 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.218 75 G C 1.339 176.274 174.900 0.059 0.000 1.140 75 G CA 0.745 45.874 45.100 0.049 0.000 0.775 75 G HN 0.395 nan 8.290 nan 0.000 0.545 76 H N 0.470 119.542 119.070 0.004 0.000 2.421 76 H HA 0.089 4.645 4.556 -0.000 0.000 0.298 76 H C 2.489 177.803 175.328 -0.023 0.000 1.087 76 H CA 1.140 57.188 56.048 0.000 0.000 1.330 76 H CB -0.142 29.632 29.762 0.020 0.000 1.388 76 H HN 0.278 nan 8.280 nan 0.000 0.526 77 L N -0.742 120.486 121.223 0.009 0.000 2.046 77 L HA -0.205 4.134 4.340 -0.000 0.000 0.208 77 L C 2.397 179.202 176.870 -0.110 0.000 1.077 77 L CA 1.551 56.359 54.840 -0.053 0.000 0.747 77 L CB -0.395 41.668 42.059 0.006 0.000 0.896 77 L HN 0.387 nan 8.230 nan 0.000 0.432 78 M N -0.890 118.668 119.600 -0.071 0.000 2.200 78 M HA -0.152 4.328 4.480 -0.000 0.000 0.265 78 M C 2.215 178.460 176.300 -0.092 0.000 1.066 78 M CA 1.306 56.573 55.300 -0.055 0.000 1.127 78 M CB -0.186 32.407 32.600 -0.012 0.000 1.379 78 M HN 0.111 nan 8.290 nan 0.000 0.420 79 I N -0.130 120.357 120.570 -0.138 0.000 2.226 79 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 79 I C 2.391 178.343 176.117 -0.276 0.000 1.100 79 I CA 1.392 62.593 61.300 -0.166 0.000 1.374 79 I CB -1.082 36.820 38.000 -0.164 0.000 1.057 79 I HN 0.110 nan 8.210 nan 0.000 0.413 80 V N 1.137 120.784 119.914 -0.445 0.000 2.427 80 V HA -0.159 3.961 4.120 -0.000 0.000 0.248 80 V C 2.664 178.501 176.094 -0.429 0.000 1.051 80 V CA 1.860 63.776 62.300 -0.640 0.000 1.048 80 V CB -1.332 30.005 31.823 -0.810 0.000 0.666 80 V HN 0.500 nan 8.190 nan 0.000 0.456 81 G N 1.097 109.763 108.800 -0.223 0.000 2.418 81 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.217 81 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.217 81 G C 1.535 176.371 174.900 -0.107 0.000 1.158 81 G CA 1.164 46.232 45.100 -0.053 0.000 0.771 81 G HN 0.668 nan 8.290 nan 0.000 0.545 82 K N 0.508 120.844 120.400 -0.106 0.000 2.148 82 K HA 0.090 4.410 4.320 -0.000 0.000 0.204 82 K C 2.213 178.755 176.600 -0.098 0.000 1.050 82 K CA 1.243 57.495 56.287 -0.058 0.000 0.942 82 K CB -0.171 32.374 32.500 0.075 0.000 0.724 82 K HN 0.198 nan 8.250 nan 0.000 0.446 83 K N 0.567 120.878 120.400 -0.148 0.000 2.025 83 K HA -0.052 4.268 4.320 -0.000 0.000 0.207 83 K C 2.260 178.760 176.600 -0.167 0.000 1.049 83 K CA 1.611 57.814 56.287 -0.140 0.000 0.933 83 K CB -0.319 32.074 32.500 -0.178 0.000 0.714 83 K HN 0.207 nan 8.250 nan 0.000 0.438 84 C N 0.749 119.884 119.300 -0.276 0.000 2.429 84 C HA -0.081 4.379 4.460 -0.000 0.000 0.277 84 C C 2.908 177.724 174.990 -0.291 0.000 1.262 84 C CA 0.806 59.597 59.018 -0.378 0.000 1.733 84 C CB -0.908 26.382 27.740 -0.750 0.000 2.010 84 C HN 0.544 nan 8.230 nan 0.000 0.483 85 A N 0.626 123.345 122.820 -0.169 0.000 1.908 85 A HA -0.002 4.318 4.320 -0.000 0.000 0.218 85 A C 2.363 179.901 177.584 -0.078 0.000 1.181 85 A CA 2.208 54.157 52.037 -0.146 0.000 0.627 85 A CB -0.876 17.745 19.000 -0.632 0.000 0.818 85 A HN 0.588 nan 8.150 nan 0.000 0.445 86 A N 0.060 122.841 122.820 -0.065 0.000 1.902 86 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 86 A C 1.760 179.336 177.584 -0.013 0.000 1.181 86 A CA 1.778 53.812 52.037 -0.005 0.000 0.623 86 A CB -0.558 18.444 19.000 0.004 0.000 0.818 86 A HN 0.489 nan 8.150 nan 0.000 0.443 87 D N 0.188 120.561 120.400 -0.046 0.000 2.144 87 D HA -0.097 4.542 4.640 -0.000 0.000 0.199 87 D C 1.588 177.873 176.300 -0.025 0.000 0.984 87 D CA 0.972 54.951 54.000 -0.035 0.000 0.834 87 D CB -0.318 40.450 40.800 -0.054 0.000 0.955 87 D HN 0.454 nan 8.370 nan 0.000 0.465 88 L N -0.038 121.163 121.223 -0.037 0.000 2.650 88 L HA 0.140 4.480 4.340 -0.000 0.000 0.235 88 L C 1.191 178.084 176.870 0.038 0.000 1.149 88 L CA 0.188 55.033 54.840 0.007 0.000 0.887 88 L CB -0.344 41.728 42.059 0.022 0.000 1.021 88 L HN 0.064 nan 8.230 nan 0.000 0.441 89 G N 0.867 109.686 108.800 0.032 0.000 2.246 89 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.273 89 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.273 89 G C 0.222 175.163 174.900 0.068 0.000 1.055 89 G CA -0.235 44.892 45.100 0.046 0.000 0.851 89 G HN 0.307 nan 8.290 nan 0.000 0.500 90 L N -0.266 121.012 121.223 0.090 0.000 2.480 90 L HA 0.359 4.698 4.340 -0.000 0.000 0.243 90 L C 2.184 179.154 176.870 0.166 0.000 1.315 90 L CA 0.344 55.270 54.840 0.143 0.000 1.231 90 L CB -0.355 41.818 42.059 0.189 0.000 1.444 90 L HN 0.387 nan 8.230 nan 0.000 0.409 91 K N 1.390 121.852 120.400 0.104 0.000 2.211 91 K HA -0.112 4.208 4.320 -0.000 0.000 0.203 91 K C 1.764 178.401 176.600 0.061 0.000 1.050 91 K CA 1.215 57.550 56.287 0.079 0.000 0.945 91 K CB -0.277 32.254 32.500 0.051 0.000 0.732 91 K HN 0.469 nan 8.250 nan 0.000 0.451 92 K N -1.030 119.406 120.400 0.060 0.000 2.444 92 K HA 0.274 4.594 4.320 -0.000 0.000 0.193 92 K C 0.655 177.258 176.600 0.004 0.000 1.024 92 K CA 0.320 56.623 56.287 0.026 0.000 1.077 92 K CB 0.251 32.766 32.500 0.024 0.000 0.833 92 K HN 0.596 nan 8.250 nan 0.000 0.517 93 G N 0.582 109.407 108.800 0.041 0.000 2.422 93 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.607 93 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.607 93 G C -1.357 173.582 174.900 0.065 0.000 1.270 93 G CA -0.645 44.395 45.100 -0.099 0.000 0.992 93 G HN 0.186 nan 8.290 nan 0.000 0.499 94 Y N -3.208 117.083 120.300 -0.015 0.000 2.852 94 Y HA 0.860 5.410 4.550 -0.000 0.000 0.350 94 Y C -0.589 175.287 175.900 -0.040 0.000 1.272 94 Y CA -0.895 57.189 58.100 -0.026 0.000 1.086 94 Y CB 0.910 39.356 38.460 -0.023 0.000 1.408 94 Y HN 0.916 nan 8.280 nan 0.000 0.447 95 R N 1.624 122.219 120.500 0.159 0.000 2.575 95 R HA 0.746 5.086 4.340 -0.000 0.000 0.293 95 R C -1.799 174.548 176.300 0.079 0.000 0.983 95 R CA -0.783 55.359 56.100 0.070 0.000 0.887 95 R CB 1.633 31.952 30.300 0.030 0.000 1.184 95 R HN 0.888 nan 8.270 nan 0.000 0.445 96 M N 3.943 123.586 119.600 0.072 0.000 2.336 96 M HA 0.462 4.942 4.480 -0.000 0.000 0.342 96 M C -1.054 175.258 176.300 0.020 0.000 1.128 96 M CA -1.014 54.307 55.300 0.035 0.000 1.016 96 M CB 2.204 34.835 32.600 0.052 0.000 1.665 96 M HN 0.264 nan 8.290 nan 0.000 0.445 97 V N 3.153 123.080 119.914 0.022 0.000 2.760 97 V HA 0.588 4.707 4.120 -0.000 0.000 0.309 97 V C -0.878 175.246 176.094 0.050 0.000 1.077 97 V CA -0.801 61.507 62.300 0.013 0.000 0.910 97 V CB 2.466 34.253 31.823 -0.060 0.000 1.008 97 V HN 0.627 nan 8.190 nan 0.000 0.424 98 V N 3.912 123.826 119.914 -0.001 0.000 2.483 98 V HA 0.518 4.638 4.120 -0.000 0.000 0.297 98 V C -0.581 175.477 176.094 -0.060 0.000 1.027 98 V CA -0.750 61.526 62.300 -0.040 0.000 0.855 98 V CB 2.027 33.821 31.823 -0.050 0.000 0.995 98 V HN 0.875 nan 8.190 nan 0.000 0.424 99 N N 3.284 121.929 118.700 -0.093 0.000 2.456 99 N HA 0.516 5.256 4.740 -0.000 0.000 0.288 99 N C -0.581 174.875 175.510 -0.091 0.000 1.059 99 N CA -0.506 52.498 53.050 -0.077 0.000 0.946 99 N CB 2.307 40.767 38.487 -0.044 0.000 1.150 99 N HN 0.774 nan 8.380 nan 0.000 0.479 100 E N 0.774 120.941 120.200 -0.055 0.000 2.191 100 E HA 0.565 4.914 4.350 -0.000 0.000 0.263 100 E C 0.373 176.974 176.600 0.001 0.000 0.881 100 E CA -0.529 55.850 56.400 -0.035 0.000 0.757 100 E CB 0.787 30.479 29.700 -0.013 0.000 1.147 100 E HN 0.725 nan 8.360 nan 0.000 0.414 101 G N 2.722 111.541 108.800 0.031 0.000 2.682 101 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.256 101 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.256 101 G C 0.968 175.926 174.900 0.097 0.000 1.333 101 G CA 0.080 45.257 45.100 0.128 0.000 0.904 101 G HN 0.729 nan 8.290 nan 0.000 0.569 102 S N -1.042 114.725 115.700 0.112 0.000 2.351 102 S HA -0.156 4.313 4.470 -0.000 0.000 0.220 102 S C 1.945 176.569 174.600 0.039 0.000 1.035 102 S CA 2.264 60.511 58.200 0.079 0.000 1.031 102 S CB -0.462 62.777 63.200 0.066 0.000 0.928 102 S HN 0.617 nan 8.310 nan 0.000 0.433 103 D N 0.306 120.721 120.400 0.025 0.000 2.218 103 D HA -0.005 4.635 4.640 -0.000 0.000 0.204 103 D C 1.901 178.195 176.300 -0.010 0.000 0.976 103 D CA 1.114 55.116 54.000 0.003 0.000 0.853 103 D CB -0.786 40.013 40.800 -0.003 0.000 0.939 103 D HN 0.544 nan 8.370 nan 0.000 0.481 104 G N -0.599 108.197 108.800 -0.006 0.000 2.572 104 G HA2 0.153 4.113 3.960 -0.000 0.000 0.216 104 G HA3 0.153 4.113 3.960 -0.000 0.000 0.216 104 G C 1.231 176.116 174.900 -0.025 0.000 1.133 104 G CA 0.670 45.755 45.100 -0.024 0.000 0.791 104 G HN 0.456 nan 8.290 nan 0.000 0.538 105 G N -0.950 107.847 108.800 -0.004 0.000 2.141 105 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.231 105 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.231 105 G C 0.197 175.112 174.900 0.025 0.000 0.984 105 G CA 0.350 45.455 45.100 0.008 0.000 0.660 105 G HN 0.781 nan 8.290 nan 0.000 0.525 106 Q N 0.591 120.388 119.800 -0.006 0.000 2.297 106 Q HA 0.543 4.883 4.340 -0.000 0.000 0.267 106 Q C 1.406 177.366 176.000 -0.067 0.000 1.006 106 Q CA 0.661 56.424 55.803 -0.065 0.000 0.896 106 Q CB 0.481 29.066 28.738 -0.254 0.000 1.186 106 Q HN 0.598 nan 8.270 nan 0.000 0.392 107 S N 1.927 117.614 115.700 -0.021 0.000 2.593 107 S HA 0.193 4.663 4.470 -0.000 0.000 0.235 107 S C 0.098 174.709 174.600 0.018 0.000 1.059 107 S CA -0.349 57.878 58.200 0.044 0.000 0.953 107 S CB 0.661 63.894 63.200 0.055 0.000 0.897 107 S HN 0.346 nan 8.310 nan 0.000 0.507 108 V N 2.939 122.784 119.914 -0.114 0.000 2.370 108 V HA 0.407 4.527 4.120 -0.000 0.000 0.283 108 V C -1.203 174.808 176.094 -0.140 0.000 1.023 108 V CA -0.615 61.559 62.300 -0.210 0.000 0.857 108 V CB 0.554 31.957 31.823 -0.700 0.000 0.985 108 V HN 0.418 nan 8.190 nan 0.000 0.443 109 Y N 4.636 124.968 120.300 0.053 0.000 2.767 109 Y HA 0.404 4.954 4.550 -0.001 0.000 0.354 109 Y C 0.394 176.476 175.900 0.304 0.000 1.292 109 Y CA -0.056 58.142 58.100 0.162 0.000 1.749 109 Y CB -0.259 38.273 38.460 0.120 0.000 1.841 109 Y HN 0.748 nan 8.280 nan 0.000 0.454 110 H N -0.969 118.260 119.070 0.266 0.000 3.083 110 H HA 0.433 4.989 4.556 -0.000 0.000 0.339 110 H C -1.196 174.395 175.328 0.437 0.000 1.020 110 H CA -0.894 55.389 56.048 0.392 0.000 1.360 110 H CB 0.929 30.984 29.762 0.487 0.000 1.811 110 H HN 0.083 nan 8.280 nan 0.000 0.493 111 V N 6.436 126.502 119.914 0.254 0.000 2.644 111 V HA 0.039 4.158 4.120 -0.000 0.000 0.305 111 V C 0.329 176.679 176.094 0.427 0.000 1.053 111 V CA 0.737 63.175 62.300 0.231 0.000 1.186 111 V CB -0.483 31.372 31.823 0.054 0.000 0.895 111 V HN 0.797 nan 8.190 nan 0.000 0.490 112 H N 3.754 122.928 119.070 0.173 0.000 2.930 112 H HA 0.640 5.196 4.556 -0.000 0.000 0.371 112 H C -1.433 173.875 175.328 -0.034 0.000 1.169 112 H CA -1.515 54.568 56.048 0.059 0.000 1.157 112 H CB 1.965 31.764 29.762 0.061 0.000 1.789 112 H HN 0.507 nan 8.280 nan 0.000 0.547 113 L N 3.370 124.550 121.223 -0.072 0.000 2.280 113 L HA 0.296 4.636 4.340 -0.000 0.000 0.287 113 L C -0.442 176.334 176.870 -0.156 0.000 1.023 113 L CA -0.283 54.499 54.840 -0.097 0.000 0.819 113 L CB 0.611 42.628 42.059 -0.071 0.000 1.212 113 L HN 0.635 nan 8.230 nan 0.000 0.420 114 H N 4.299 123.319 119.070 -0.083 0.000 2.582 114 H HA 0.469 5.025 4.556 -0.000 0.000 0.345 114 H C -0.930 174.246 175.328 -0.252 0.000 1.104 114 H CA -0.398 55.596 56.048 -0.090 0.000 1.390 114 H CB 1.801 31.567 29.762 0.006 0.000 1.461 114 H HN 0.384 nan 8.280 nan 0.000 0.551 115 V N 5.670 125.362 119.914 -0.371 0.000 2.447 115 V HA 0.181 4.301 4.120 -0.000 0.000 0.292 115 V C -0.600 175.216 176.094 -0.464 0.000 1.021 115 V CA -0.620 61.336 62.300 -0.573 0.000 0.850 115 V CB 1.436 32.500 31.823 -1.266 0.000 1.005 115 V HN 0.409 nan 8.190 nan 0.000 0.426 116 L N 4.281 125.368 121.223 -0.227 0.000 2.346 116 L HA 1.047 5.387 4.340 -0.000 0.000 0.276 116 L C 0.593 177.462 176.870 -0.001 0.000 1.006 116 L CA 0.190 54.933 54.840 -0.162 0.000 0.817 116 L CB 1.960 43.858 42.059 -0.267 0.000 1.272 116 L HN 0.776 nan 8.230 nan 0.000 0.421 117 G N -0.641 108.185 108.800 0.044 0.000 2.619 117 G HA2 0.531 4.491 3.960 -0.000 0.000 0.305 117 G HA3 0.531 4.491 3.960 -0.000 0.000 0.305 117 G C 0.104 175.057 174.900 0.088 0.000 1.330 117 G CA 0.125 45.286 45.100 0.101 0.000 0.789 117 G HN 0.961 nan 8.290 nan 0.000 0.487 118 G N -1.129 107.725 108.800 0.090 0.000 2.175 118 G HA2 0.037 3.997 3.960 -0.000 0.000 0.244 118 G HA3 0.037 3.997 3.960 -0.000 0.000 0.244 118 G C 0.343 175.274 174.900 0.053 0.000 0.982 118 G CA 1.464 46.608 45.100 0.073 0.000 0.641 118 G HN 1.676 nan 8.290 nan 0.000 0.527 119 R N -1.376 119.151 120.500 0.046 0.000 2.733 119 R HA 0.679 5.018 4.340 -0.000 0.000 0.272 119 R C -0.728 175.588 176.300 0.027 0.000 1.029 119 R CA -0.901 55.218 56.100 0.032 0.000 0.888 119 R CB 0.447 30.764 30.300 0.029 0.000 1.251 119 R HN 0.183 nan 8.270 nan 0.000 0.464 120 Q N 1.898 121.710 119.800 0.020 0.000 2.289 120 Q HA 0.203 4.543 4.340 -0.000 0.000 0.273 120 Q C -0.757 175.256 176.000 0.021 0.000 1.029 120 Q CA 0.293 56.106 55.803 0.016 0.000 0.896 120 Q CB 0.803 29.549 28.738 0.013 0.000 1.182 120 Q HN 0.513 nan 8.270 nan 0.000 0.385 121 M N 3.414 123.028 119.600 0.024 0.000 2.233 121 M HA 0.301 4.780 4.480 -0.000 0.000 0.355 121 M C 0.090 176.436 176.300 0.075 0.000 1.191 121 M CA -0.102 55.223 55.300 0.041 0.000 1.101 121 M CB 0.724 33.349 32.600 0.042 0.000 1.592 121 M HN 0.770 nan 8.290 nan 0.000 0.461 122 N N 0.841 119.596 118.700 0.092 0.000 2.405 122 N HA 0.420 5.159 4.740 -0.000 0.000 0.269 122 N C -1.573 174.105 175.510 0.280 0.000 1.249 122 N CA -0.515 52.615 53.050 0.133 0.000 0.974 122 N CB 1.511 40.041 38.487 0.072 0.000 1.204 122 N HN 0.581 nan 8.380 nan 0.000 0.565 123 W N 1.716 122.998 121.300 -0.029 0.000 3.129 123 W HA 0.354 5.014 4.660 -0.000 0.000 0.333 123 W C -2.243 174.262 176.519 -0.025 0.000 1.141 123 W CA -1.216 56.111 57.345 -0.029 0.000 1.224 123 W CB 1.471 30.914 29.460 -0.028 0.000 1.393 123 W HN 0.496 nan 8.180 nan 0.000 0.499 124 P HA 0.148 nan 4.420 nan 0.000 0.272 124 P C -2.362 174.567 177.300 -0.619 0.000 1.240 124 P CA -0.633 61.894 63.100 -0.956 0.000 0.791 124 P CB 0.666 31.970 31.700 -0.661 0.000 0.978 125 P HA 0.182 nan 4.420 nan 0.000 0.218 125 P C -0.097 177.040 177.300 -0.272 0.000 1.793 125 P CA 0.420 63.303 63.100 -0.363 0.000 0.941 125 P CB -0.247 31.258 31.700 -0.325 0.000 1.919 126 G N 0.000 108.661 108.800 -0.232 0.000 5.446 126 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 126 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 126 G CA 0.000 44.998 45.100 -0.170 0.000 0.502 126 G HN 0.000 nan 8.290 nan 0.000 0.925