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 1g2x_1_C DATA FIRST_RESID 1 DATA SEQUENCE NLQQFKNMIQ cAGXTXRTWT AYINYGcYcG KGGSGTPVDK LDRccYTHDH DATA SEQUENCE cYNQADSIPG cNPNIKTYSY TcTQPNITcT RTADAcAKFL cDcDRTAAIc DATA SEQUENCE FASAPYNINN IMISASNScQ 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 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.545 175.510 0.059 0.000 1.280 1 N CA 0.000 53.013 53.050 -0.061 0.000 0.885 1 N CB 0.000 38.366 38.487 -0.201 0.000 1.341 2 L N 3.769 125.050 121.223 0.096 0.000 2.079 2 L HA -0.098 4.242 4.340 0.000 0.000 0.210 2 L C 2.467 179.366 176.870 0.049 0.000 1.081 2 L CA 2.401 57.342 54.840 0.169 0.000 0.752 2 L CB -0.507 41.620 42.059 0.114 0.000 0.896 2 L HN 0.835 nan 8.230 nan 0.000 0.433 3 Q N -0.940 118.839 119.800 -0.036 0.000 2.224 3 Q HA -0.202 4.138 4.340 0.000 0.000 0.203 3 Q C 2.045 178.025 176.000 -0.035 0.000 0.970 3 Q CA 1.646 57.398 55.803 -0.086 0.000 0.865 3 Q CB -0.156 28.539 28.738 -0.071 0.000 0.922 3 Q HN 0.658 nan 8.270 nan 0.000 0.445 4 Q N -1.203 118.592 119.800 -0.008 0.000 2.187 4 Q HA -0.036 4.304 4.340 0.000 0.000 0.199 4 Q C 1.557 177.574 176.000 0.029 0.000 0.957 4 Q CA 0.893 56.703 55.803 0.010 0.000 0.857 4 Q CB -0.110 28.506 28.738 -0.202 0.000 0.929 4 Q HN 0.411 nan 8.270 nan 0.000 0.453 5 F N 2.078 121.999 119.950 -0.047 0.000 2.146 5 F HA -0.101 4.426 4.527 -0.000 0.000 0.298 5 F C 1.719 177.482 175.800 -0.061 0.000 1.096 5 F CA 1.345 59.320 58.000 -0.042 0.000 1.275 5 F CB -0.004 39.019 39.000 0.039 0.000 1.008 5 F HN -0.171 nan 8.300 nan 0.000 0.480 6 K N 0.183 120.448 120.400 -0.225 0.000 2.063 6 K HA -0.212 4.109 4.320 0.000 0.000 0.208 6 K C 1.897 178.428 176.600 -0.114 0.000 1.048 6 K CA 1.980 58.077 56.287 -0.317 0.000 0.928 6 K CB -0.448 31.721 32.500 -0.552 0.000 0.713 6 K HN 0.400 nan 8.250 nan 0.000 0.442 7 N N 0.214 118.892 118.700 -0.037 0.000 2.270 7 N HA -0.055 4.685 4.740 0.000 0.000 0.181 7 N C 1.813 177.361 175.510 0.062 0.000 1.016 7 N CA 0.705 53.794 53.050 0.065 0.000 0.870 7 N CB 0.049 38.629 38.487 0.156 0.000 0.979 7 N HN 0.116 nan 8.380 nan 0.000 0.431 8 M N 0.404 119.995 119.600 -0.016 0.000 2.213 8 M HA -0.129 4.351 4.480 0.000 0.000 0.263 8 M C 1.793 178.063 176.300 -0.050 0.000 1.062 8 M CA 1.237 56.516 55.300 -0.035 0.000 1.105 8 M CB -0.182 32.356 32.600 -0.104 0.000 1.385 8 M HN 0.209 nan 8.290 nan 0.000 0.417 9 I N 0.404 120.895 120.570 -0.133 0.000 2.179 9 I HA -0.345 3.825 4.170 0.000 0.000 0.242 9 I C 2.552 178.696 176.117 0.045 0.000 1.088 9 I CA 1.595 62.845 61.300 -0.083 0.000 1.357 9 I CB -0.442 37.496 38.000 -0.104 0.000 1.051 9 I HN 0.447 nan 8.210 nan 0.000 0.409 10 Q N -0.242 119.600 119.800 0.070 0.000 2.432 10 Q HA -0.130 4.210 4.340 0.000 0.000 0.205 10 Q C 2.340 178.381 176.000 0.068 0.000 0.945 10 Q CA 1.001 56.853 55.803 0.082 0.000 0.924 10 Q CB -0.497 28.297 28.738 0.095 0.000 1.016 10 Q HN 0.573 nan 8.270 nan 0.000 0.503 11 c N 0.784 119.426 118.600 0.069 0.000 2.489 11 c HA 0.154 4.724 4.570 0.000 0.000 0.279 11 c C 2.790 176.915 174.090 0.059 0.000 1.266 11 c CA 1.237 57.612 56.329 0.076 0.000 1.707 11 c CB -0.836 41.742 42.510 0.112 0.000 2.059 11 c HN 0.672 nan 8.230 nan 0.000 0.481 12 A N -0.386 122.462 122.820 0.048 0.000 2.021 12 A HA 0.465 4.785 4.320 0.000 0.000 0.216 12 A C 1.263 178.877 177.584 0.049 0.000 1.163 12 A CA 1.319 53.380 52.037 0.040 0.000 0.676 12 A CB -0.723 18.289 19.000 0.020 0.000 0.818 12 A HN 0.750 nan 8.150 nan 0.000 0.453 18 T N -1.996 112.537 114.554 -0.035 0.000 2.849 18 T HA 0.250 4.600 4.350 0.000 0.000 0.276 18 T C 1.481 176.254 174.700 0.121 0.000 0.971 18 T CA -0.690 61.439 62.100 0.048 0.000 0.949 18 T CB 0.559 69.395 68.868 -0.053 0.000 1.093 18 T HN 0.816 nan 8.240 nan 0.000 0.545 19 W N 0.448 121.801 121.300 0.089 0.000 2.392 19 W HA -0.114 4.546 4.660 -0.000 0.000 0.279 19 W C 1.487 178.086 176.519 0.133 0.000 1.225 19 W CA 1.582 59.012 57.345 0.142 0.000 1.233 19 W CB -2.089 27.370 29.460 -0.001 0.000 1.122 19 W HN 0.826 nan 8.180 nan 0.000 0.561 20 T N -0.562 113.396 114.554 -0.995 0.000 2.915 20 T HA 0.061 4.412 4.350 0.000 0.000 0.269 20 T C 2.124 176.569 174.700 -0.425 0.000 1.071 20 T CA 1.720 63.257 62.100 -0.938 0.000 1.132 20 T CB -0.667 67.630 68.868 -0.951 0.000 0.878 20 T HN 0.160 nan 8.240 nan 0.000 0.479 21 A N 0.653 123.224 122.820 -0.416 0.000 2.019 21 A HA 0.063 4.383 4.320 0.000 0.000 0.219 21 A C 1.672 179.013 177.584 -0.404 0.000 1.164 21 A CA 0.889 52.629 52.037 -0.494 0.000 0.644 21 A CB -0.883 17.608 19.000 -0.849 0.000 0.805 21 A HN 0.727 nan 8.150 nan 0.000 0.449 22 Y N -1.478 118.806 120.300 -0.027 0.000 2.485 22 Y HA 0.344 4.894 4.550 0.000 0.000 0.260 22 Y C 1.651 177.599 175.900 0.081 0.000 1.173 22 Y CA -0.473 57.619 58.100 -0.014 0.000 1.252 22 Y CB -0.223 38.121 38.460 -0.194 0.000 1.123 22 Y HN 0.210 nan 8.280 nan 0.000 0.524 23 I N 1.291 121.954 120.570 0.155 0.000 2.286 23 I HA -0.282 3.888 4.170 0.000 0.000 0.248 23 I C 0.759 176.960 176.117 0.141 0.000 1.115 23 I CA 1.425 62.822 61.300 0.162 0.000 1.392 23 I CB 0.081 38.112 38.000 0.051 0.000 1.065 23 I HN 0.397 nan 8.210 nan 0.000 0.418 24 N N -0.886 117.881 118.700 0.112 0.000 2.599 24 N HA 0.006 4.746 4.740 0.000 0.000 0.309 24 N C -0.939 174.622 175.510 0.085 0.000 1.743 24 N CA -0.433 52.666 53.050 0.081 0.000 0.918 24 N CB -0.175 38.332 38.487 0.034 0.000 1.339 24 N HN 0.144 nan 8.380 nan 0.000 0.493 25 Y N 0.984 121.282 120.300 -0.003 0.000 2.360 25 Y HA 0.538 5.088 4.550 0.000 0.000 0.337 25 Y C 1.238 177.123 175.900 -0.025 0.000 1.039 25 Y CA 0.919 58.982 58.100 -0.061 0.000 1.109 25 Y CB 1.178 39.569 38.460 -0.115 0.000 1.201 25 Y HN 0.494 nan 8.280 nan 0.000 0.458 26 G N 2.663 111.137 108.800 -0.543 0.000 2.581 26 G HA2 -0.339 3.621 3.960 0.000 0.000 0.291 26 G HA3 -0.339 3.621 3.960 0.000 0.000 0.291 26 G C 0.673 175.530 174.900 -0.071 0.000 1.277 26 G CA 0.187 45.126 45.100 -0.269 0.000 0.959 26 G HN 0.907 nan 8.290 nan 0.000 0.554 27 c N -1.516 117.104 118.600 0.033 0.000 2.780 27 c HA 0.446 5.016 4.570 0.000 0.000 0.267 27 c C 1.738 175.680 174.090 -0.247 0.000 1.266 27 c CA 1.121 57.407 56.329 -0.071 0.000 1.709 27 c CB -0.974 41.528 42.510 -0.013 0.000 1.975 27 c HN 0.499 nan 8.230 nan 0.000 0.582 28 Y N -1.237 119.142 120.300 0.131 0.000 2.499 28 Y HA 0.269 4.820 4.550 0.001 0.000 0.253 28 Y C 1.171 177.185 175.900 0.190 0.000 1.105 28 Y CA -0.513 57.692 58.100 0.175 0.000 1.240 28 Y CB -0.166 38.447 38.460 0.255 0.000 1.289 28 Y HN 0.113 nan 8.280 nan 0.000 0.534 29 c N 2.152 120.938 118.600 0.309 0.000 2.464 29 c HA 0.717 5.287 4.570 0.000 0.000 0.370 29 c C 1.088 175.317 174.090 0.232 0.000 1.267 29 c CA 0.169 56.673 56.329 0.293 0.000 1.781 29 c CB -0.851 41.836 42.510 0.295 0.000 2.431 29 c HN 0.777 nan 8.230 nan 0.000 0.556 30 G N 3.133 112.077 108.800 0.241 0.000 2.353 30 G HA2 0.023 3.983 3.960 0.000 0.000 0.615 30 G HA3 0.023 3.983 3.960 0.000 0.000 0.615 30 G C -0.926 174.071 174.900 0.163 0.000 1.280 30 G CA -0.905 44.314 45.100 0.199 0.000 1.000 30 G HN 0.630 nan 8.290 nan 0.000 0.516 31 K N 1.427 121.907 120.400 0.133 0.000 2.237 31 K HA 0.535 4.855 4.320 0.000 0.000 0.283 31 K C 0.738 177.373 176.600 0.059 0.000 1.080 31 K CA 1.334 57.683 56.287 0.103 0.000 0.965 31 K CB -0.532 32.025 32.500 0.095 0.000 1.098 31 K HN 2.384 nan 8.250 nan 0.000 0.434 32 G N 1.411 110.241 108.800 0.051 0.000 2.423 32 G HA2 0.249 4.209 3.960 0.000 0.000 0.684 32 G HA3 0.249 4.209 3.960 0.000 0.000 0.684 32 G C -0.707 174.146 174.900 -0.079 0.000 1.309 32 G CA -0.575 44.523 45.100 -0.002 0.000 0.950 32 G HN 0.770 nan 8.290 nan 0.000 0.587 33 G N -1.072 107.609 108.800 -0.199 0.000 2.657 33 G HA2 0.762 4.722 3.960 0.000 0.000 0.303 33 G HA3 0.762 4.722 3.960 0.000 0.000 0.303 33 G C -0.851 173.703 174.900 -0.577 0.000 1.457 33 G CA 0.849 45.512 45.100 -0.727 0.000 0.982 33 G HN 1.538 nan 8.290 nan 0.000 0.583 34 S N -0.394 114.918 115.700 -0.648 0.000 2.595 34 S HA 0.962 5.432 4.470 0.000 0.000 0.281 34 S C 0.596 175.174 174.600 -0.036 0.000 1.117 34 S CA 0.435 58.535 58.200 -0.167 0.000 0.873 34 S CB 1.700 64.843 63.200 -0.095 0.000 1.108 34 S HN 2.521 nan 8.310 nan 0.000 0.477 35 G N 1.412 110.292 108.800 0.133 0.000 2.645 35 G HA2 -0.116 3.844 3.960 0.000 0.000 0.239 35 G HA3 -0.116 3.844 3.960 0.000 0.000 0.239 35 G C -0.092 174.972 174.900 0.273 0.000 1.331 35 G CA -0.124 45.066 45.100 0.151 0.000 0.890 35 G HN 1.350 nan 8.290 nan 0.000 0.572 36 T N 0.173 114.820 114.554 0.154 0.000 2.902 36 T HA 0.675 5.025 4.350 0.000 0.000 0.283 36 T C -2.397 172.358 174.700 0.092 0.000 1.009 36 T CA -0.973 61.162 62.100 0.060 0.000 1.051 36 T CB 1.740 70.594 68.868 -0.024 0.000 0.999 36 T HN 0.505 nan 8.240 nan 0.000 0.474 37 P HA 0.063 nan 4.420 nan 0.000 0.264 37 P C 1.234 178.547 177.300 0.022 0.000 1.193 37 P CA -0.373 62.735 63.100 0.014 0.000 0.763 37 P CB 0.557 32.146 31.700 -0.186 0.000 0.810 38 V N -0.009 119.941 119.914 0.060 0.000 2.719 38 V HA 0.007 4.127 4.120 0.000 0.000 0.252 38 V C 0.569 176.679 176.094 0.026 0.000 1.065 38 V CA 1.568 63.880 62.300 0.020 0.000 1.086 38 V CB -0.974 30.839 31.823 -0.016 0.000 0.700 38 V HN 0.569 nan 8.190 nan 0.000 0.467 39 D N -1.875 118.563 120.400 0.063 0.000 2.759 39 D HA 0.183 4.823 4.640 0.000 0.000 0.321 39 D C 0.882 177.231 176.300 0.082 0.000 1.267 39 D CA -0.387 53.655 54.000 0.070 0.000 0.933 39 D CB 1.403 42.260 40.800 0.095 0.000 1.431 39 D HN -0.093 nan 8.370 nan 0.000 0.504 40 K N -0.900 119.543 120.400 0.073 0.000 2.032 40 K HA -0.158 4.162 4.320 0.000 0.000 0.209 40 K C 1.980 178.643 176.600 0.105 0.000 1.048 40 K CA 1.246 57.577 56.287 0.074 0.000 0.927 40 K CB -0.252 32.287 32.500 0.064 0.000 0.712 40 K HN 0.299 nan 8.250 nan 0.000 0.441 41 L N 1.999 123.280 121.223 0.096 0.000 1.989 41 L HA -0.206 4.134 4.340 0.000 0.000 0.211 41 L C 1.878 178.832 176.870 0.140 0.000 1.071 41 L CA 2.176 57.049 54.840 0.056 0.000 0.749 41 L CB -0.886 41.068 42.059 -0.175 0.000 0.890 41 L HN 0.251 nan 8.230 nan 0.000 0.431 42 D N -0.900 119.641 120.400 0.235 0.000 2.182 42 D HA -0.232 4.408 4.640 0.000 0.000 0.201 42 D C 2.383 178.829 176.300 0.243 0.000 0.986 42 D CA 1.010 55.188 54.000 0.297 0.000 0.847 42 D CB -0.011 40.958 40.800 0.281 0.000 0.942 42 D HN 0.292 nan 8.370 nan 0.000 0.467 43 R N -0.674 119.921 120.500 0.158 0.000 2.075 43 R HA -0.089 4.251 4.340 0.000 0.000 0.232 43 R C 2.374 178.805 176.300 0.218 0.000 1.126 43 R CA 1.453 57.619 56.100 0.111 0.000 0.963 43 R CB -0.426 29.907 30.300 0.055 0.000 0.858 43 R HN 0.251 nan 8.270 nan 0.000 0.435 44 c N -0.298 118.448 118.600 0.244 0.000 2.413 44 c HA -0.185 4.385 4.570 0.000 0.000 0.277 44 c C 2.869 177.180 174.090 0.368 0.000 1.228 44 c CA 0.650 57.158 56.329 0.298 0.000 1.731 44 c CB -1.040 41.758 42.510 0.480 0.000 2.042 44 c HN 0.678 nan 8.230 nan 0.000 0.468 45 c N -0.733 118.161 118.600 0.492 0.000 2.422 45 c HA -0.142 4.428 4.570 0.000 0.000 0.279 45 c C 2.522 176.822 174.090 0.349 0.000 1.305 45 c CA 1.086 57.697 56.329 0.470 0.000 1.757 45 c CB -1.729 41.046 42.510 0.441 0.000 1.962 45 c HN 0.724 nan 8.230 nan 0.000 0.499 46 Y N 2.106 122.492 120.300 0.143 0.000 2.145 46 Y HA -0.207 4.343 4.550 -0.000 0.000 0.286 46 Y C 2.545 178.497 175.900 0.087 0.000 1.145 46 Y CA 2.255 60.334 58.100 -0.035 0.000 1.148 46 Y CB -0.727 37.549 38.460 -0.307 0.000 0.981 46 Y HN 0.253 nan 8.280 nan 0.000 0.507 47 T N -0.076 114.562 114.554 0.139 0.000 2.643 47 T HA -0.243 4.107 4.350 0.000 0.000 0.264 47 T C 1.835 176.512 174.700 -0.040 0.000 1.045 47 T CA 1.641 63.758 62.100 0.027 0.000 1.155 47 T CB -0.793 68.110 68.868 0.058 0.000 0.863 47 T HN 0.577 nan 8.240 nan 0.000 0.420 48 H N 0.970 119.964 119.070 -0.126 0.000 2.357 48 H HA -0.179 4.376 4.556 -0.000 0.000 0.296 48 H C 2.178 177.328 175.328 -0.297 0.000 1.108 48 H CA 2.142 58.019 56.048 -0.285 0.000 1.273 48 H CB -0.334 29.195 29.762 -0.389 0.000 1.367 48 H HN 0.280 nan 8.280 nan 0.000 0.498 49 D N -0.490 119.795 120.400 -0.192 0.000 2.123 49 D HA -0.147 4.493 4.640 0.000 0.000 0.196 49 D C 2.063 178.210 176.300 -0.255 0.000 0.992 49 D CA 1.477 55.350 54.000 -0.211 0.000 0.833 49 D CB -0.355 40.405 40.800 -0.067 0.000 0.954 49 D HN 0.527 nan 8.370 nan 0.000 0.455 50 H N -1.462 117.465 119.070 -0.239 0.000 2.462 50 H HA 0.031 4.588 4.556 0.000 0.000 0.292 50 H C 2.230 177.504 175.328 -0.090 0.000 1.049 50 H CA 1.072 57.006 56.048 -0.189 0.000 1.334 50 H CB -0.135 29.458 29.762 -0.282 0.000 1.404 50 H HN 0.220 nan 8.280 nan 0.000 0.544 51 c N -0.017 118.567 118.600 -0.026 0.000 2.446 51 c HA -0.178 4.392 4.570 0.000 0.000 0.277 51 c C 2.255 176.456 174.090 0.184 0.000 1.275 51 c CA 0.691 57.026 56.329 0.009 0.000 1.727 51 c CB -1.010 41.372 42.510 -0.213 0.000 2.010 51 c HN 0.560 nan 8.230 nan 0.000 0.486 52 Y N 1.420 121.585 120.300 -0.225 0.000 2.181 52 Y HA -0.131 4.419 4.550 -0.000 0.000 0.288 52 Y C 2.452 178.317 175.900 -0.058 0.000 1.146 52 Y CA 1.600 59.604 58.100 -0.161 0.000 1.164 52 Y CB -1.338 36.963 38.460 -0.265 0.000 0.982 52 Y HN 0.516 nan 8.280 nan 0.000 0.515 53 N N 0.027 118.785 118.700 0.095 0.000 2.036 53 N HA -0.290 4.450 4.740 0.000 0.000 0.195 53 N C 1.754 177.285 175.510 0.035 0.000 1.037 53 N CA 1.649 54.720 53.050 0.035 0.000 0.855 53 N CB -0.130 38.353 38.487 -0.005 0.000 1.033 53 N HN 0.417 nan 8.380 nan 0.000 0.423 54 Q N 0.081 119.931 119.800 0.083 0.000 2.181 54 Q HA -0.083 4.257 4.340 0.000 0.000 0.205 54 Q C 2.094 178.024 176.000 -0.117 0.000 0.980 54 Q CA 1.479 57.307 55.803 0.041 0.000 0.862 54 Q CB -0.147 28.703 28.738 0.186 0.000 0.905 54 Q HN 0.491 nan 8.270 nan 0.000 0.429 55 A N 1.066 123.881 122.820 -0.007 0.000 1.917 55 A HA -0.289 4.031 4.320 0.000 0.000 0.219 55 A C 1.487 178.948 177.584 -0.205 0.000 1.182 55 A CA 2.073 54.010 52.037 -0.166 0.000 0.633 55 A CB -0.684 18.323 19.000 0.012 0.000 0.819 55 A HN 0.342 nan 8.150 nan 0.000 0.448 56 D N -0.195 120.131 120.400 -0.124 0.000 2.190 56 D HA -0.082 4.558 4.640 0.000 0.000 0.200 56 D C 1.892 178.118 176.300 -0.122 0.000 0.992 56 D CA 1.432 55.368 54.000 -0.106 0.000 0.854 56 D CB -0.210 40.550 40.800 -0.067 0.000 0.936 56 D HN 0.378 nan 8.370 nan 0.000 0.462 57 S N -0.383 115.227 115.700 -0.150 0.000 2.595 57 S HA 0.031 4.501 4.470 0.000 0.000 0.235 57 S C 0.791 175.284 174.600 -0.179 0.000 0.974 57 S CA 0.231 58.343 58.200 -0.147 0.000 0.942 57 S CB -0.057 63.057 63.200 -0.144 0.000 0.766 57 S HN 0.248 nan 8.310 nan 0.000 0.536 58 I N 2.279 122.719 120.570 -0.217 0.000 2.359 58 I HA 0.294 4.464 4.170 0.000 0.000 0.294 58 I C -2.586 173.455 176.117 -0.128 0.000 0.987 58 I CA -2.836 58.343 61.300 -0.202 0.000 1.225 58 I CB 1.382 39.214 38.000 -0.281 0.000 1.366 58 I HN -0.222 nan 8.210 nan 0.000 0.466 59 P HA -0.011 nan 4.420 nan 0.000 0.262 59 P C 0.641 177.906 177.300 -0.058 0.000 1.182 59 P CA 0.576 63.636 63.100 -0.066 0.000 0.761 59 P CB 0.381 32.048 31.700 -0.054 0.000 0.795 60 G N 2.291 111.061 108.800 -0.049 0.000 2.341 60 G HA2 -0.265 3.695 3.960 0.000 0.000 0.292 60 G HA3 -0.265 3.695 3.960 0.000 0.000 0.292 60 G C 0.057 174.930 174.900 -0.045 0.000 1.021 60 G CA -0.121 44.955 45.100 -0.041 0.000 0.905 60 G HN 0.741 nan 8.290 nan 0.000 0.508 61 c N 0.912 119.475 118.600 -0.063 0.000 2.322 61 c HA 0.715 5.285 4.570 0.000 0.000 0.324 61 c C -0.062 173.977 174.090 -0.085 0.000 1.249 61 c CA -1.250 55.036 56.329 -0.071 0.000 1.453 61 c CB 0.928 43.378 42.510 -0.101 0.000 2.145 61 c HN 0.554 nan 8.230 nan 0.000 0.466 62 N N 6.074 124.724 118.700 -0.083 0.000 2.491 62 N HA 0.361 5.101 4.740 0.000 0.000 0.274 62 N C -1.540 173.871 175.510 -0.165 0.000 1.023 62 N CA -1.630 51.356 53.050 -0.106 0.000 0.902 62 N CB 2.575 41.018 38.487 -0.073 0.000 1.267 62 N HN 0.402 nan 8.380 nan 0.000 0.503 63 P HA -0.145 nan 4.420 nan 0.000 0.217 63 P C 0.216 177.246 177.300 -0.449 0.000 1.148 63 P CA 1.516 64.246 63.100 -0.618 0.000 0.828 63 P CB 0.585 31.579 31.700 -1.176 0.000 0.783 64 N N -1.056 117.509 118.700 -0.225 0.000 2.409 64 N HA 0.110 4.850 4.740 0.000 0.000 0.174 64 N C 2.000 177.478 175.510 -0.053 0.000 1.037 64 N CA 0.129 53.132 53.050 -0.079 0.000 0.898 64 N CB -0.053 38.425 38.487 -0.016 0.000 1.010 64 N HN 0.137 nan 8.380 nan 0.000 0.445 65 I N 0.558 121.090 120.570 -0.064 0.000 2.296 65 I HA -0.070 4.100 4.170 0.000 0.000 0.242 65 I C 0.737 176.826 176.117 -0.046 0.000 1.087 65 I CA 0.341 61.613 61.300 -0.046 0.000 1.393 65 I CB 0.013 37.989 38.000 -0.040 0.000 1.093 65 I HN -0.037 nan 8.210 nan 0.000 0.421 66 K N 2.931 123.306 120.400 -0.041 0.000 2.441 66 K HA -0.050 4.270 4.320 0.000 0.000 0.273 66 K C -0.521 176.060 176.600 -0.031 0.000 1.090 66 K CA 0.702 56.983 56.287 -0.009 0.000 1.158 66 K CB -0.164 32.355 32.500 0.031 0.000 0.847 66 K HN 0.094 nan 8.250 nan 0.000 0.483 67 T N 5.989 120.516 114.554 -0.046 0.000 2.744 67 T HA 0.347 4.698 4.350 0.000 0.000 0.291 67 T C -0.146 174.530 174.700 -0.040 0.000 0.957 67 T CA -0.404 61.619 62.100 -0.128 0.000 1.002 67 T CB 0.103 68.923 68.868 -0.081 0.000 0.919 67 T HN 0.388 nan 8.240 nan 0.000 0.468 68 Y N 0.274 120.623 120.300 0.082 0.000 2.732 68 Y HA 0.834 5.385 4.550 0.001 0.000 0.327 68 Y C 0.101 176.082 175.900 0.136 0.000 1.162 68 Y CA -1.493 56.662 58.100 0.092 0.000 1.238 68 Y CB 0.799 39.310 38.460 0.086 0.000 1.443 68 Y HN 0.329 nan 8.280 nan 0.000 0.584 69 S N 0.660 116.632 115.700 0.454 0.000 2.449 69 S HA 0.571 5.041 4.470 0.000 0.000 0.310 69 S C -1.600 173.260 174.600 0.434 0.000 1.096 69 S CA -0.709 57.677 58.200 0.310 0.000 1.095 69 S CB 0.363 63.658 63.200 0.157 0.000 1.007 69 S HN 0.710 nan 8.310 nan 0.000 0.474 70 Y N -0.458 119.961 120.300 0.198 0.000 2.641 70 Y HA 0.749 5.299 4.550 -0.000 0.000 0.333 70 Y C -0.896 175.064 175.900 0.101 0.000 1.174 70 Y CA -0.929 57.267 58.100 0.161 0.000 1.057 70 Y CB 1.094 39.707 38.460 0.254 0.000 1.322 70 Y HN 0.497 nan 8.280 nan 0.000 0.457 71 T N 1.493 116.036 114.554 -0.020 0.000 2.900 71 T HA 0.553 4.903 4.350 0.000 0.000 0.295 71 T C -1.711 173.026 174.700 0.061 0.000 1.044 71 T CA -0.536 61.489 62.100 -0.125 0.000 0.995 71 T CB 1.158 70.001 68.868 -0.042 0.000 1.072 71 T HN 1.162 nan 8.240 nan 0.000 0.473 72 c N 3.883 122.494 118.600 0.019 0.000 2.319 72 c HA 0.766 5.336 4.570 0.000 0.000 0.323 72 c C 0.234 174.355 174.090 0.053 0.000 1.277 72 c CA -0.202 56.192 56.329 0.109 0.000 1.517 72 c CB -0.147 42.460 42.510 0.162 0.000 2.206 72 c HN 0.954 nan 8.230 nan 0.000 0.486 73 T N 5.163 119.750 114.554 0.055 0.000 3.378 73 T HA 0.160 4.511 4.350 0.000 0.000 0.359 73 T C -0.179 174.545 174.700 0.039 0.000 1.815 73 T CA 0.100 62.221 62.100 0.035 0.000 1.509 73 T CB 0.116 69.001 68.868 0.028 0.000 1.049 73 T HN 0.856 nan 8.240 nan 0.000 0.705 74 Q N 4.130 123.955 119.800 0.042 0.000 3.645 74 Q HA -0.111 4.229 4.340 0.000 0.000 0.393 74 Q C -1.502 174.518 176.000 0.032 0.000 1.026 74 Q CA 0.206 56.034 55.803 0.040 0.000 1.285 74 Q CB 0.550 29.308 28.738 0.034 0.000 1.038 74 Q HN 0.280 nan 8.270 nan 0.000 0.464 75 P HA 0.123 nan 4.420 nan 0.000 0.266 75 P C -0.948 176.378 177.300 0.043 0.000 1.561 75 P CA -0.081 63.043 63.100 0.040 0.000 1.089 75 P CB 0.448 32.168 31.700 0.033 0.000 1.534 76 N N 1.093 119.820 118.700 0.046 0.000 2.479 76 N HA 0.335 5.075 4.740 0.000 0.000 0.285 76 N C -0.141 175.414 175.510 0.075 0.000 1.075 76 N CA -0.350 52.729 53.050 0.048 0.000 0.967 76 N CB 1.771 40.281 38.487 0.038 0.000 1.137 76 N HN 0.102 nan 8.380 nan 0.000 0.472 77 I N 1.097 121.712 120.570 0.076 0.000 2.406 77 I HA 0.224 4.394 4.170 0.000 0.000 0.290 77 I C -0.207 175.970 176.117 0.100 0.000 0.999 77 I CA -0.385 60.988 61.300 0.121 0.000 1.124 77 I CB 1.892 39.942 38.000 0.082 0.000 1.289 77 I HN 0.219 nan 8.210 nan 0.000 0.441 78 T N 4.673 119.315 114.554 0.146 0.000 2.847 78 T HA 0.246 4.596 4.350 0.000 0.000 0.291 78 T C -0.605 174.177 174.700 0.136 0.000 0.998 78 T CA -0.307 61.854 62.100 0.101 0.000 0.967 78 T CB 0.811 69.723 68.868 0.074 0.000 0.954 78 T HN 0.494 nan 8.240 nan 0.000 0.441 79 c N 3.937 122.578 118.600 0.069 0.000 2.322 79 c HA 0.276 4.846 4.570 0.000 0.000 0.343 79 c C 2.210 176.331 174.090 0.051 0.000 1.190 79 c CA -0.527 55.833 56.329 0.051 0.000 1.704 79 c CB -1.115 41.356 42.510 -0.065 0.000 2.293 79 c HN 1.062 nan 8.230 nan 0.000 0.523 80 T N 0.148 114.755 114.554 0.089 0.000 3.100 80 T HA 0.043 4.394 4.350 0.000 0.000 0.253 80 T C 0.782 175.514 174.700 0.053 0.000 1.118 80 T CA 0.199 62.336 62.100 0.063 0.000 1.058 80 T CB 0.062 68.968 68.868 0.063 0.000 0.953 80 T HN 0.576 nan 8.240 nan 0.000 0.515 81 R N 1.426 121.961 120.500 0.060 0.000 2.442 81 R HA 0.372 4.712 4.340 0.000 0.000 0.291 81 R C 0.432 176.751 176.300 0.031 0.000 1.069 81 R CA 0.169 56.300 56.100 0.053 0.000 1.022 81 R CB 0.915 31.257 30.300 0.071 0.000 0.976 81 R HN 0.223 nan 8.270 nan 0.000 0.443 82 T N 0.658 115.230 114.554 0.029 0.000 3.174 82 T HA 0.057 4.407 4.350 0.000 0.000 0.252 82 T C 1.607 176.320 174.700 0.022 0.000 0.984 82 T CA 0.632 62.744 62.100 0.021 0.000 1.113 82 T CB 0.211 69.090 68.868 0.017 0.000 1.088 82 T HN 0.622 nan 8.240 nan 0.000 0.442 83 A N 1.341 124.174 122.820 0.022 0.000 1.929 83 A HA 0.018 4.338 4.320 0.000 0.000 0.216 83 A C 1.259 178.855 177.584 0.021 0.000 1.176 83 A CA 0.911 52.960 52.037 0.019 0.000 0.628 83 A CB -0.327 18.684 19.000 0.017 0.000 0.816 83 A HN 0.383 nan 8.150 nan 0.000 0.444 84 D N 0.342 120.760 120.400 0.030 0.000 2.453 84 D HA 0.467 5.107 4.640 0.000 0.000 0.223 84 D C 1.263 177.586 176.300 0.038 0.000 1.183 84 D CA 0.498 54.518 54.000 0.033 0.000 0.933 84 D CB 0.892 41.721 40.800 0.048 0.000 1.038 84 D HN 0.196 nan 8.370 nan 0.000 0.513 85 A N 3.427 126.263 122.820 0.027 0.000 1.917 85 A HA -0.245 4.075 4.320 0.000 0.000 0.219 85 A C 2.490 180.107 177.584 0.056 0.000 1.182 85 A CA 1.594 53.651 52.037 0.034 0.000 0.633 85 A CB -0.836 18.168 19.000 0.006 0.000 0.819 85 A HN 0.730 nan 8.150 nan 0.000 0.448 86 c N -0.859 117.759 118.600 0.030 0.000 2.453 86 c HA 0.154 4.724 4.570 0.000 0.000 0.277 86 c C 3.121 177.272 174.090 0.101 0.000 1.262 86 c CA 1.217 57.569 56.329 0.038 0.000 1.718 86 c CB -1.375 41.135 42.510 0.000 0.000 2.031 86 c HN 0.700 nan 8.230 nan 0.000 0.480 87 A N 0.513 123.390 122.820 0.095 0.000 1.877 87 A HA -0.197 4.123 4.320 0.000 0.000 0.216 87 A C 2.347 179.954 177.584 0.038 0.000 1.186 87 A CA 2.071 54.188 52.037 0.134 0.000 0.620 87 A CB -0.860 18.230 19.000 0.151 0.000 0.822 87 A HN 0.774 nan 8.150 nan 0.000 0.443 88 K N -1.529 118.894 120.400 0.039 0.000 2.032 88 K HA -0.194 4.126 4.320 0.000 0.000 0.209 88 K C 1.860 178.446 176.600 -0.023 0.000 1.048 88 K CA 1.852 58.136 56.287 -0.005 0.000 0.927 88 K CB -0.364 32.155 32.500 0.031 0.000 0.712 88 K HN 0.408 nan 8.250 nan 0.000 0.441 89 F N 1.103 120.997 119.950 -0.094 0.000 2.102 89 F HA -0.221 4.306 4.527 -0.001 0.000 0.298 89 F C 1.922 177.646 175.800 -0.128 0.000 1.105 89 F CA 1.072 59.015 58.000 -0.095 0.000 1.239 89 F CB -0.263 38.695 39.000 -0.071 0.000 0.991 89 F HN 0.043 nan 8.300 nan 0.000 0.474 90 L N 0.038 121.308 121.223 0.077 0.000 2.056 90 L HA -0.195 4.145 4.340 0.000 0.000 0.207 90 L C 2.689 179.362 176.870 -0.329 0.000 1.078 90 L CA 1.650 56.468 54.840 -0.037 0.000 0.749 90 L CB -1.413 40.701 42.059 0.093 0.000 0.901 90 L HN 0.500 nan 8.230 nan 0.000 0.433 91 c N -0.392 117.788 118.600 -0.700 0.000 2.425 91 c HA -0.178 4.392 4.570 0.000 0.000 0.277 91 c C 2.652 176.440 174.090 -0.504 0.000 1.280 91 c CA 1.161 56.829 56.329 -1.102 0.000 1.744 91 c CB -0.944 40.928 42.510 -1.064 0.000 1.989 91 c HN 0.741 nan 8.230 nan 0.000 0.491 92 D N -0.589 119.584 120.400 -0.378 0.000 2.097 92 D HA -0.144 4.496 4.640 0.000 0.000 0.195 92 D C 2.165 178.285 176.300 -0.301 0.000 0.989 92 D CA 2.057 55.875 54.000 -0.302 0.000 0.827 92 D CB -0.282 40.335 40.800 -0.305 0.000 0.966 92 D HN 0.572 nan 8.370 nan 0.000 0.456 93 c N 0.646 119.029 118.600 -0.362 0.000 2.393 93 c HA -0.146 4.424 4.570 0.000 0.000 0.276 93 c C 2.259 176.260 174.090 -0.148 0.000 1.215 93 c CA 1.093 57.255 56.329 -0.279 0.000 1.743 93 c CB -1.028 41.339 42.510 -0.238 0.000 2.044 93 c HN 0.479 nan 8.230 nan 0.000 0.464 94 D N -0.205 120.107 120.400 -0.147 0.000 2.144 94 D HA -0.112 4.528 4.640 0.000 0.000 0.200 94 D C 2.256 178.524 176.300 -0.054 0.000 0.978 94 D CA 0.964 54.869 54.000 -0.158 0.000 0.833 94 D CB -0.549 40.283 40.800 0.052 0.000 0.961 94 D HN 0.520 nan 8.370 nan 0.000 0.470 95 R N 0.391 120.815 120.500 -0.126 0.000 2.081 95 R HA -0.106 4.234 4.340 0.000 0.000 0.235 95 R C 1.947 178.173 176.300 -0.122 0.000 1.131 95 R CA 1.636 57.670 56.100 -0.111 0.000 0.960 95 R CB -0.312 29.915 30.300 -0.122 0.000 0.856 95 R HN 0.021 nan 8.270 nan 0.000 0.436 96 T N 0.790 115.255 114.554 -0.149 0.000 2.635 96 T HA -0.193 4.157 4.350 0.000 0.000 0.267 96 T C 1.833 176.409 174.700 -0.208 0.000 1.040 96 T CA 1.696 63.706 62.100 -0.150 0.000 1.156 96 T CB -0.471 68.306 68.868 -0.153 0.000 0.863 96 T HN 0.510 nan 8.240 nan 0.000 0.430 97 A N 1.575 124.214 122.820 -0.301 0.000 1.865 97 A HA 0.076 4.396 4.320 0.000 0.000 0.217 97 A C 2.692 179.779 177.584 -0.828 0.000 1.191 97 A CA 2.196 53.839 52.037 -0.656 0.000 0.623 97 A CB -1.374 17.125 19.000 -0.836 0.000 0.826 97 A HN 0.528 nan 8.150 nan 0.000 0.444 98 A N -0.051 122.514 122.820 -0.426 0.000 1.884 98 A HA -0.199 4.121 4.320 0.000 0.000 0.219 98 A C 2.169 179.663 177.584 -0.151 0.000 1.197 98 A CA 1.867 53.730 52.037 -0.289 0.000 0.637 98 A CB -0.774 18.148 19.000 -0.130 0.000 0.827 98 A HN 0.534 nan 8.150 nan 0.000 0.450 99 I N -1.134 119.368 120.570 -0.114 0.000 2.179 99 I HA -0.301 3.869 4.170 0.000 0.000 0.242 99 I C 2.717 178.825 176.117 -0.015 0.000 1.088 99 I CA 1.318 62.592 61.300 -0.044 0.000 1.357 99 I CB -0.497 37.478 38.000 -0.042 0.000 1.051 99 I HN 0.574 nan 8.210 nan 0.000 0.409 100 c N 0.886 119.454 118.600 -0.054 0.000 2.413 100 c HA -0.221 4.349 4.570 0.000 0.000 0.276 100 c C 2.837 177.032 174.090 0.175 0.000 1.248 100 c CA 0.708 57.055 56.329 0.030 0.000 1.742 100 c CB -1.093 41.414 42.510 -0.005 0.000 2.017 100 c HN 0.432 nan 8.230 nan 0.000 0.481 101 F N 1.584 121.475 119.950 -0.098 0.000 2.161 101 F HA -0.022 4.506 4.527 0.000 0.000 0.300 101 F C 2.561 178.354 175.800 -0.013 0.000 1.089 101 F CA 1.222 59.127 58.000 -0.158 0.000 1.282 101 F CB -1.541 37.178 39.000 -0.469 0.000 1.010 101 F HN 0.339 nan 8.300 nan 0.000 0.485 102 A N -0.931 122.004 122.820 0.190 0.000 1.930 102 A HA -0.075 4.245 4.320 0.000 0.000 0.215 102 A C 2.380 180.027 177.584 0.104 0.000 1.176 102 A CA 1.567 53.686 52.037 0.136 0.000 0.632 102 A CB -0.819 18.234 19.000 0.088 0.000 0.819 102 A HN 0.274 nan 8.150 nan 0.000 0.445 103 S N -0.126 115.627 115.700 0.089 0.000 2.461 103 S HA 0.333 4.803 4.470 0.000 0.000 0.228 103 S C 1.100 175.745 174.600 0.076 0.000 1.005 103 S CA 0.385 58.626 58.200 0.068 0.000 0.942 103 S CB -0.307 62.924 63.200 0.051 0.000 0.776 103 S HN 0.727 nan 8.310 nan 0.000 0.514 104 A N 3.246 126.125 122.820 0.099 0.000 2.371 104 A HA 0.522 4.842 4.320 0.000 0.000 0.257 104 A C -2.226 175.413 177.584 0.092 0.000 1.089 104 A CA -1.430 50.662 52.037 0.091 0.000 0.794 104 A CB -0.082 18.979 19.000 0.103 0.000 1.029 104 A HN 0.147 nan 8.150 nan 0.000 0.488 105 P HA 0.147 nan 4.420 nan 0.000 0.277 105 P C -1.414 175.946 177.300 0.099 0.000 1.240 105 P CA 0.060 63.213 63.100 0.089 0.000 0.798 105 P CB 0.525 32.269 31.700 0.072 0.000 0.979 106 Y N 2.462 122.748 120.300 -0.022 0.000 2.491 106 Y HA 0.238 4.788 4.550 -0.000 0.000 0.334 106 Y C 0.124 176.062 175.900 0.064 0.000 0.969 106 Y CA -0.534 57.527 58.100 -0.065 0.000 1.241 106 Y CB 0.252 38.630 38.460 -0.137 0.000 1.105 106 Y HN 0.223 nan 8.280 nan 0.000 0.503 107 N N 8.389 127.125 118.700 0.060 0.000 2.602 107 N HA 0.100 4.840 4.740 0.000 0.000 0.238 107 N C 1.491 177.030 175.510 0.050 0.000 1.084 107 N CA 0.054 53.161 53.050 0.095 0.000 0.952 107 N CB 0.716 39.250 38.487 0.079 0.000 1.244 107 N HN 0.862 nan 8.380 nan 0.000 0.512 108 I N -0.741 119.903 120.570 0.123 0.000 2.657 108 I HA -0.261 3.909 4.170 0.000 0.000 0.261 108 I C 0.620 176.732 176.117 -0.007 0.000 1.212 108 I CA 1.208 62.578 61.300 0.117 0.000 1.453 108 I CB -0.305 37.796 38.000 0.168 0.000 1.092 108 I HN 0.078 nan 8.210 nan 0.000 0.452 109 N N 1.714 120.399 118.700 -0.025 0.000 2.381 109 N HA -0.112 4.628 4.740 0.000 0.000 0.182 109 N C 1.077 176.506 175.510 -0.135 0.000 1.025 109 N CA 0.956 53.972 53.050 -0.057 0.000 0.888 109 N CB -0.348 38.118 38.487 -0.035 0.000 0.965 109 N HN 0.448 nan 8.380 nan 0.000 0.438 110 N N 0.278 118.832 118.700 -0.242 0.000 2.235 110 N HA 0.170 4.910 4.740 0.000 0.000 0.209 110 N C -0.513 174.593 175.510 -0.672 0.000 1.122 110 N CA 0.026 52.803 53.050 -0.455 0.000 0.845 110 N CB 0.687 38.837 38.487 -0.562 0.000 1.004 110 N HN 0.279 nan 8.380 nan 0.000 0.499 111 I N 1.035 121.357 120.570 -0.412 0.000 2.428 111 I HA 0.139 4.309 4.170 0.000 0.000 0.289 111 I C 0.614 176.624 176.117 -0.179 0.000 1.019 111 I CA -0.289 60.842 61.300 -0.281 0.000 1.351 111 I CB 0.507 38.468 38.000 -0.066 0.000 1.412 111 I HN -0.011 nan 8.210 nan 0.000 0.513 112 M N 6.867 126.381 119.600 -0.145 0.000 2.691 112 M HA -0.174 4.306 4.480 0.000 0.000 0.185 112 M C 0.312 176.550 176.300 -0.104 0.000 0.998 112 M CA 0.553 55.796 55.300 -0.096 0.000 0.632 112 M CB -1.258 31.305 32.600 -0.061 0.000 1.219 112 M HN 0.699 nan 8.290 nan 0.000 0.829 113 I N -4.897 115.598 120.570 -0.124 0.000 4.439 113 I HA 0.203 4.373 4.170 0.000 0.000 0.331 113 I C 1.674 177.739 176.117 -0.086 0.000 1.345 113 I CA 0.312 61.548 61.300 -0.108 0.000 1.193 113 I CB 0.596 38.513 38.000 -0.138 0.000 1.221 113 I HN 0.356 nan 8.210 nan 0.000 0.429 114 S N 2.507 118.156 115.700 -0.085 0.000 2.390 114 S HA -0.308 4.162 4.470 0.000 0.000 0.234 114 S C 2.034 176.600 174.600 -0.058 0.000 1.063 114 S CA 2.619 60.775 58.200 -0.073 0.000 1.108 114 S CB -0.250 62.914 63.200 -0.060 0.000 0.975 114 S HN 0.732 nan 8.310 nan 0.000 0.442 115 A N 0.593 123.385 122.820 -0.047 0.000 2.251 115 A HA 0.350 4.670 4.320 0.000 0.000 0.209 115 A C 1.201 178.765 177.584 -0.034 0.000 1.187 115 A CA 0.667 52.683 52.037 -0.036 0.000 0.823 115 A CB -0.459 18.524 19.000 -0.029 0.000 0.846 115 A HN 0.675 nan 8.150 nan 0.000 0.486 116 S N 0.733 116.409 115.700 -0.040 0.000 2.634 116 S HA 0.065 4.535 4.470 0.000 0.000 0.261 116 S C 1.026 175.608 174.600 -0.030 0.000 1.271 116 S CA 0.037 58.216 58.200 -0.035 0.000 0.985 116 S CB 0.212 63.387 63.200 -0.042 0.000 0.968 116 S HN 0.556 nan 8.310 nan 0.000 0.568 117 N N 0.500 119.185 118.700 -0.024 0.000 2.609 117 N HA -0.080 4.660 4.740 0.000 0.000 0.190 117 N C 0.997 176.496 175.510 -0.018 0.000 1.157 117 N CA 0.799 53.839 53.050 -0.018 0.000 0.918 117 N CB -0.680 37.798 38.487 -0.015 0.000 0.978 117 N HN 0.475 nan 8.380 nan 0.000 0.448 118 S N 0.088 115.773 115.700 -0.026 0.000 2.387 118 S HA -0.017 4.453 4.470 0.000 0.000 0.226 118 S C 1.344 175.935 174.600 -0.014 0.000 1.026 118 S CA 0.630 58.815 58.200 -0.025 0.000 0.972 118 S CB -0.090 63.084 63.200 -0.043 0.000 0.814 118 S HN 0.560 nan 8.310 nan 0.000 0.477 119 c N 2.602 121.189 118.600 -0.022 0.000 2.589 119 c HA 0.364 4.934 4.570 0.000 0.000 0.307 119 c C 0.890 174.974 174.090 -0.010 0.000 1.328 119 c CA -0.916 55.402 56.329 -0.019 0.000 1.742 119 c CB -1.482 40.993 42.510 -0.059 0.000 2.037 119 c HN 0.447 nan 8.230 nan 0.000 0.592 120 Q N 0.000 119.799 119.800 -0.001 0.000 2.315 120 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 120 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 120 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481