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 1y75_1_A DATA FIRST_RESID 1 DATA SEQUENCE NTYQFRNMIQ cTVPSXRSWW DFADYGcYcG XcGSGTPVDD LDRccQVHcN DATA SEQUENCE cYRQAGEISG cRPKFKTYTY EcSGGTLTcK GDNNAcAASS cDcDRLAAIc DATA SEQUENCE FAGAPYNDNN YNIDLKARcN 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 0.000 175.334 175.510 -0.293 0.000 1.280 1 N CA 0.000 52.846 53.050 -0.340 0.000 0.885 1 N CB 0.000 38.314 38.487 -0.289 0.000 1.341 2 T N -0.385 113.923 114.554 -0.409 0.000 2.653 2 T HA -0.204 4.146 4.350 0.000 0.000 0.268 2 T C 1.002 175.470 174.700 -0.387 0.000 1.035 2 T CA 2.201 64.066 62.100 -0.392 0.000 1.154 2 T CB -0.679 67.793 68.868 -0.659 0.000 0.862 2 T HN 0.507 nan 8.240 nan 0.000 0.441 3 Y N 1.975 122.138 120.300 -0.228 0.000 2.207 3 Y HA -0.126 4.424 4.550 0.000 0.000 0.287 3 Y C 2.728 178.519 175.900 -0.181 0.000 1.156 3 Y CA 0.576 58.536 58.100 -0.233 0.000 1.182 3 Y CB -0.926 37.436 38.460 -0.164 0.000 0.979 3 Y HN 0.376 nan 8.280 nan 0.000 0.521 4 Q N -1.424 118.345 119.800 -0.051 0.000 2.079 4 Q HA -0.173 4.167 4.340 0.000 0.000 0.200 4 Q C 2.126 178.083 176.000 -0.071 0.000 0.974 4 Q CA 1.434 57.170 55.803 -0.111 0.000 0.840 4 Q CB -0.551 27.881 28.738 -0.511 0.000 0.898 4 Q HN 0.438 nan 8.270 nan 0.000 0.430 5 F N 2.182 122.017 119.950 -0.191 0.000 2.161 5 F HA -0.165 4.362 4.527 0.000 0.000 0.300 5 F C 2.301 177.992 175.800 -0.182 0.000 1.089 5 F CA 1.416 59.327 58.000 -0.148 0.000 1.282 5 F CB -0.331 38.615 39.000 -0.089 0.000 1.010 5 F HN -0.091 nan 8.300 nan 0.000 0.485 6 R N 0.444 120.751 120.500 -0.323 0.000 2.105 6 R HA -0.182 4.158 4.340 0.000 0.000 0.239 6 R C 2.051 178.207 176.300 -0.240 0.000 1.135 6 R CA 1.710 57.507 56.100 -0.506 0.000 0.967 6 R CB -0.487 29.366 30.300 -0.746 0.000 0.861 6 R HN 0.355 nan 8.270 nan 0.000 0.442 7 N N 0.340 118.991 118.700 -0.081 0.000 2.142 7 N HA -0.139 4.601 4.740 0.000 0.000 0.186 7 N C 1.917 177.480 175.510 0.087 0.000 1.023 7 N CA 1.609 54.691 53.050 0.053 0.000 0.852 7 N CB -0.142 38.457 38.487 0.188 0.000 0.998 7 N HN 0.308 nan 8.380 nan 0.000 0.424 8 M N 0.757 120.414 119.600 0.094 0.000 2.106 8 M HA -0.152 4.328 4.480 0.000 0.000 0.259 8 M C 2.119 178.418 176.300 -0.002 0.000 1.068 8 M CA 1.419 56.778 55.300 0.099 0.000 1.100 8 M CB -0.392 32.264 32.600 0.093 0.000 1.351 8 M HN 0.094 nan 8.290 nan 0.000 0.404 9 I N 0.014 120.514 120.570 -0.117 0.000 2.142 9 I HA -0.323 3.847 4.170 0.000 0.000 0.240 9 I C 2.416 178.554 176.117 0.035 0.000 1.078 9 I CA 1.592 62.824 61.300 -0.114 0.000 1.343 9 I CB -0.549 37.325 38.000 -0.210 0.000 1.046 9 I HN 0.390 nan 8.210 nan 0.000 0.405 10 Q N -0.479 119.358 119.800 0.062 0.000 2.226 10 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 10 Q C 2.420 178.470 176.000 0.083 0.000 0.975 10 Q CA 1.397 57.263 55.803 0.105 0.000 0.866 10 Q CB -0.299 28.502 28.738 0.105 0.000 0.915 10 Q HN 0.588 nan 8.270 nan 0.000 0.440 11 c N 0.383 119.025 118.600 0.070 0.000 2.473 11 c HA -0.130 4.440 4.570 0.000 0.000 0.279 11 c C 3.035 177.160 174.090 0.058 0.000 1.250 11 c CA 1.764 58.133 56.329 0.067 0.000 1.713 11 c CB -0.877 41.682 42.510 0.082 0.000 2.066 11 c HN 0.731 nan 8.230 nan 0.000 0.474 12 T N -1.877 112.706 114.554 0.048 0.000 3.023 12 T HA 0.026 4.376 4.350 0.000 0.000 0.266 12 T C 0.516 175.259 174.700 0.072 0.000 1.093 12 T CA 1.103 63.231 62.100 0.046 0.000 1.129 12 T CB -0.210 68.669 68.868 0.018 0.000 0.899 12 T HN 0.262 nan 8.240 nan 0.000 0.491 13 V N 2.481 122.454 119.914 0.098 0.000 2.384 13 V HA 0.317 4.437 4.120 0.000 0.000 0.257 13 V C -2.109 174.061 176.094 0.127 0.000 0.969 13 V CA -1.450 60.933 62.300 0.138 0.000 0.910 13 V CB 1.276 33.244 31.823 0.242 0.000 1.150 13 V HN 0.116 nan 8.190 nan 0.000 0.481 14 P HA -0.075 nan 4.420 nan 0.000 0.220 14 P C 1.130 178.463 177.300 0.055 0.000 1.148 14 P CA 0.998 64.141 63.100 0.072 0.000 0.803 14 P CB 0.212 31.944 31.700 0.053 0.000 0.782 18 S N 1.869 117.547 115.700 -0.037 0.000 2.565 18 S HA 0.117 4.587 4.470 0.000 0.000 0.276 18 S C 1.301 175.952 174.600 0.085 0.000 1.326 18 S CA -0.700 57.535 58.200 0.058 0.000 1.045 18 S CB 0.351 63.566 63.200 0.025 0.000 0.918 18 S HN 0.720 nan 8.310 nan 0.000 0.505 19 W N 4.124 125.478 121.300 0.090 0.000 2.480 19 W HA -0.086 4.574 4.660 0.000 0.000 0.257 19 W C 0.381 176.902 176.519 0.003 0.000 1.235 19 W CA 0.018 57.408 57.345 0.076 0.000 1.218 19 W CB -0.972 28.422 29.460 -0.109 0.000 1.131 19 W HN 0.815 nan 8.180 nan 0.000 0.606 20 W N 1.830 122.709 121.300 -0.701 0.000 2.519 20 W HA -0.086 4.574 4.660 0.000 0.000 0.266 20 W C 1.588 177.957 176.519 -0.251 0.000 1.253 20 W CA 1.354 58.285 57.345 -0.688 0.000 1.274 20 W CB -0.697 28.376 29.460 -0.646 0.000 1.114 20 W HN -0.171 nan 8.180 nan 0.000 0.596 21 D N -0.859 119.441 120.400 -0.167 0.000 2.351 21 D HA -0.124 4.516 4.640 0.000 0.000 0.216 21 D C 0.965 177.141 176.300 -0.206 0.000 0.968 21 D CA 1.138 54.927 54.000 -0.352 0.000 0.899 21 D CB -0.413 39.897 40.800 -0.817 0.000 0.907 21 D HN 0.146 nan 8.370 nan 0.000 0.514 22 F N -1.083 118.993 119.950 0.211 0.000 2.688 22 F HA 0.427 4.955 4.527 0.000 0.000 0.310 22 F C 1.776 177.674 175.800 0.163 0.000 1.098 22 F CA -0.434 57.636 58.000 0.117 0.000 1.228 22 F CB 0.148 39.114 39.000 -0.057 0.000 1.042 22 F HN -0.120 nan 8.300 nan 0.000 0.557 23 A N -0.945 122.057 122.820 0.304 0.000 2.218 23 A HA 0.113 4.433 4.320 0.000 0.000 0.209 23 A C 0.383 178.087 177.584 0.199 0.000 1.168 23 A CA 0.991 53.170 52.037 0.237 0.000 0.804 23 A CB -0.094 18.961 19.000 0.092 0.000 0.834 23 A HN 0.179 nan 8.150 nan 0.000 0.482 24 D N -1.931 118.578 120.400 0.182 0.000 3.407 24 D HA 0.188 4.828 4.640 0.000 0.000 0.291 24 D C -1.456 174.759 176.300 -0.142 0.000 1.309 24 D CA -0.271 53.703 54.000 -0.043 0.000 0.747 24 D CB -0.191 40.483 40.800 -0.211 0.000 1.343 24 D HN 0.177 nan 8.370 nan 0.000 0.631 25 Y N 1.009 121.277 120.300 -0.054 0.000 2.364 25 Y HA 0.566 5.116 4.550 0.000 0.000 0.340 25 Y C 0.967 176.827 175.900 -0.067 0.000 0.975 25 Y CA 0.679 58.739 58.100 -0.067 0.000 1.089 25 Y CB 1.299 39.728 38.460 -0.051 0.000 1.192 25 Y HN 0.317 nan 8.280 nan 0.000 0.454 26 G N 2.913 111.536 108.800 -0.296 0.000 2.578 26 G HA2 -0.322 3.638 3.960 0.000 0.000 0.275 26 G HA3 -0.322 3.638 3.960 0.000 0.000 0.275 26 G C 0.675 175.539 174.900 -0.060 0.000 1.271 26 G CA 0.009 45.034 45.100 -0.126 0.000 0.941 26 G HN 0.917 nan 8.290 nan 0.000 0.564 27 c N -1.166 117.414 118.600 -0.033 0.000 2.634 27 c HA 0.387 4.957 4.570 0.000 0.000 0.268 27 c C 2.021 175.896 174.090 -0.359 0.000 1.322 27 c CA 1.288 57.489 56.329 -0.214 0.000 1.737 27 c CB -1.105 41.224 42.510 -0.302 0.000 1.976 27 c HN 0.498 nan 8.230 nan 0.000 0.547 28 Y N -1.496 118.850 120.300 0.076 0.000 2.483 28 Y HA 0.229 4.779 4.550 0.000 0.000 0.258 28 Y C 1.534 177.504 175.900 0.118 0.000 1.083 28 Y CA -0.185 57.969 58.100 0.090 0.000 1.283 28 Y CB -0.205 38.311 38.460 0.093 0.000 1.178 28 Y HN 0.070 nan 8.280 nan 0.000 0.515 29 c N 2.612 121.373 118.600 0.268 0.000 2.428 29 c HA 0.626 5.196 4.570 0.000 0.000 0.362 29 c C 1.078 175.285 174.090 0.196 0.000 1.114 29 c CA 0.352 56.826 56.329 0.243 0.000 1.473 29 c CB -1.856 40.798 42.510 0.240 0.000 2.003 29 c HN 0.717 nan 8.230 nan 0.000 0.526 33 G N 1.858 110.643 108.800 -0.024 0.000 3.420 33 G HA2 0.908 4.868 3.960 0.000 0.000 0.183 33 G HA3 0.908 4.868 3.960 0.000 0.000 0.183 33 G C -0.329 174.438 174.900 -0.221 0.000 1.315 33 G CA 0.567 45.587 45.100 -0.132 0.000 0.958 33 G HN 1.558 nan 8.290 nan 0.000 0.745 34 S N -2.149 113.281 115.700 -0.451 0.000 2.611 34 S HA 0.797 5.267 4.470 0.000 0.000 0.268 34 S C -0.183 174.236 174.600 -0.303 0.000 1.156 34 S CA 0.654 58.689 58.200 -0.276 0.000 0.817 34 S CB 1.450 64.634 63.200 -0.026 0.000 1.122 34 S HN 2.612 nan 8.310 nan 0.000 0.466 35 G N 0.255 109.047 108.800 -0.014 0.000 2.331 35 G HA2 0.233 4.193 3.960 0.000 0.000 0.479 35 G HA3 0.233 4.193 3.960 0.000 0.000 0.479 35 G C -0.768 174.232 174.900 0.166 0.000 1.262 35 G CA -0.333 44.780 45.100 0.023 0.000 1.029 35 G HN 1.334 nan 8.290 nan 0.000 0.487 36 T N 3.476 118.096 114.554 0.109 0.000 2.727 36 T HA 0.527 4.878 4.350 0.000 0.000 0.295 36 T C -2.145 172.661 174.700 0.177 0.000 0.915 36 T CA -0.338 61.842 62.100 0.132 0.000 1.066 36 T CB 1.152 70.061 68.868 0.069 0.000 0.891 36 T HN 0.429 nan 8.240 nan 0.000 0.516 37 P HA -0.002 nan 4.420 nan 0.000 0.261 37 P C 0.924 178.301 177.300 0.128 0.000 1.173 37 P CA 0.085 63.321 63.100 0.227 0.000 0.760 37 P CB 0.508 32.296 31.700 0.148 0.000 0.783 38 V N 1.999 121.985 119.914 0.120 0.000 2.809 38 V HA -0.074 4.046 4.120 0.000 0.000 0.256 38 V C 0.835 176.971 176.094 0.071 0.000 1.080 38 V CA 1.881 64.218 62.300 0.061 0.000 1.102 38 V CB -1.115 30.713 31.823 0.008 0.000 0.705 38 V HN 0.758 nan 8.190 nan 0.000 0.475 39 D N -3.974 116.492 120.400 0.109 0.000 2.827 39 D HA 0.037 4.677 4.640 0.000 0.000 0.336 39 D C 0.057 176.416 176.300 0.099 0.000 1.374 39 D CA -0.371 53.689 54.000 0.100 0.000 0.794 39 D CB -0.089 40.781 40.800 0.117 0.000 1.364 39 D HN -0.187 nan 8.370 nan 0.000 0.464 40 D N -0.439 120.008 120.400 0.078 0.000 2.116 40 D HA -0.131 4.509 4.640 0.000 0.000 0.193 40 D C 1.913 178.254 176.300 0.068 0.000 0.998 40 D CA 1.191 55.230 54.000 0.065 0.000 0.836 40 D CB -0.053 40.782 40.800 0.058 0.000 0.951 40 D HN 0.265 nan 8.370 nan 0.000 0.449 41 L N 1.313 122.564 121.223 0.048 0.000 2.042 41 L HA -0.173 4.167 4.340 0.000 0.000 0.210 41 L C 1.732 178.608 176.870 0.009 0.000 1.076 41 L CA 1.817 56.636 54.840 -0.036 0.000 0.749 41 L CB -0.635 41.253 42.059 -0.285 0.000 0.893 41 L HN -0.155 nan 8.230 nan 0.000 0.432 42 D N -0.704 119.774 120.400 0.131 0.000 2.117 42 D HA -0.171 4.469 4.640 0.000 0.000 0.198 42 D C 2.295 178.690 176.300 0.158 0.000 0.982 42 D CA 1.126 55.264 54.000 0.229 0.000 0.828 42 D CB 0.038 41.015 40.800 0.296 0.000 0.967 42 D HN 0.299 nan 8.370 nan 0.000 0.464 43 R N -0.450 120.100 120.500 0.083 0.000 2.120 43 R HA -0.080 4.260 4.340 0.000 0.000 0.234 43 R C 2.584 178.887 176.300 0.004 0.000 1.123 43 R CA 0.980 57.071 56.100 -0.015 0.000 0.975 43 R CB -0.596 29.704 30.300 -0.001 0.000 0.866 43 R HN 0.298 nan 8.270 nan 0.000 0.446 44 c N -0.103 118.552 118.600 0.091 0.000 2.413 44 c HA -0.185 4.385 4.570 0.000 0.000 0.276 44 c C 2.921 177.128 174.090 0.195 0.000 1.236 44 c CA 0.529 56.955 56.329 0.161 0.000 1.735 44 c CB -0.810 41.902 42.510 0.336 0.000 2.031 44 c HN 0.625 nan 8.230 nan 0.000 0.474 45 c N -0.186 118.561 118.600 0.244 0.000 2.435 45 c HA -0.128 4.442 4.570 0.000 0.000 0.279 45 c C 2.725 176.893 174.090 0.129 0.000 1.321 45 c CA 1.051 57.539 56.329 0.265 0.000 1.752 45 c CB -1.632 41.059 42.510 0.301 0.000 1.959 45 c HN 0.708 nan 8.230 nan 0.000 0.500 46 Q N 0.861 120.598 119.800 -0.106 0.000 2.050 46 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 46 Q C 2.134 178.002 176.000 -0.220 0.000 0.980 46 Q CA 1.866 57.364 55.803 -0.510 0.000 0.840 46 Q CB -0.051 28.151 28.738 -0.894 0.000 0.898 46 Q HN 0.510 nan 8.270 nan 0.000 0.424 47 V N 0.962 120.806 119.914 -0.117 0.000 2.515 47 V HA -0.228 3.892 4.120 0.000 0.000 0.250 47 V C 2.420 178.482 176.094 -0.053 0.000 1.058 47 V CA 1.930 64.186 62.300 -0.074 0.000 1.064 47 V CB -0.822 30.974 31.823 -0.046 0.000 0.675 47 V HN 0.547 nan 8.190 nan 0.000 0.461 48 H N -0.263 118.737 119.070 -0.117 0.000 2.363 48 H HA -0.164 4.392 4.556 0.000 0.000 0.301 48 H C 2.320 177.511 175.328 -0.229 0.000 1.074 48 H CA 2.266 58.196 56.048 -0.196 0.000 1.354 48 H CB 0.017 29.648 29.762 -0.219 0.000 1.397 48 H HN 0.490 nan 8.280 nan 0.000 0.516 49 c N 0.923 119.465 118.600 -0.097 0.000 2.429 49 c HA -0.106 4.464 4.570 0.000 0.000 0.277 49 c C 2.672 176.734 174.090 -0.046 0.000 1.262 49 c CA 1.183 57.465 56.329 -0.079 0.000 1.733 49 c CB -1.417 41.151 42.510 0.096 0.000 2.010 49 c HN 0.659 nan 8.230 nan 0.000 0.483 50 N N 0.174 118.847 118.700 -0.045 0.000 2.223 50 N HA -0.152 4.588 4.740 0.000 0.000 0.185 50 N C 1.610 177.094 175.510 -0.042 0.000 1.016 50 N CA 1.588 54.620 53.050 -0.030 0.000 0.863 50 N CB -0.508 37.952 38.487 -0.045 0.000 0.983 50 N HN 0.569 nan 8.380 nan 0.000 0.429 51 c N -0.555 117.990 118.600 -0.092 0.000 2.446 51 c HA -0.040 4.530 4.570 0.000 0.000 0.277 51 c C 2.176 176.251 174.090 -0.025 0.000 1.275 51 c CA 0.441 56.713 56.329 -0.095 0.000 1.727 51 c CB -1.690 40.715 42.510 -0.174 0.000 2.010 51 c HN 0.504 nan 8.230 nan 0.000 0.486 52 Y N 1.303 121.436 120.300 -0.278 0.000 2.242 52 Y HA -0.021 4.529 4.550 0.000 0.000 0.291 52 Y C 2.668 178.500 175.900 -0.113 0.000 1.137 52 Y CA 1.341 59.308 58.100 -0.221 0.000 1.181 52 Y CB -0.668 37.659 38.460 -0.222 0.000 0.989 52 Y HN 0.371 nan 8.280 nan 0.000 0.527 53 R N -0.595 119.951 120.500 0.077 0.000 2.115 53 R HA -0.152 4.188 4.340 0.000 0.000 0.230 53 R C 2.106 178.409 176.300 0.005 0.000 1.111 53 R CA 1.135 57.258 56.100 0.040 0.000 0.976 53 R CB -0.137 30.186 30.300 0.039 0.000 0.870 53 R HN 0.322 nan 8.270 nan 0.000 0.445 54 Q N 0.056 119.849 119.800 -0.011 0.000 2.123 54 Q HA 0.012 4.352 4.340 0.000 0.000 0.199 54 Q C 2.160 178.138 176.000 -0.038 0.000 0.966 54 Q CA 1.418 57.206 55.803 -0.025 0.000 0.845 54 Q CB -0.108 28.610 28.738 -0.032 0.000 0.907 54 Q HN 0.319 nan 8.270 nan 0.000 0.439 55 A N 0.757 123.543 122.820 -0.056 0.000 1.972 55 A HA -0.064 4.256 4.320 0.000 0.000 0.219 55 A C 2.258 179.799 177.584 -0.072 0.000 1.169 55 A CA 1.582 53.570 52.037 -0.082 0.000 0.635 55 A CB -0.891 18.024 19.000 -0.141 0.000 0.810 55 A HN 0.435 nan 8.150 nan 0.000 0.446 56 G N -0.351 108.415 108.800 -0.057 0.000 2.498 56 G HA2 -0.145 3.815 3.960 0.000 0.000 0.219 56 G HA3 -0.145 3.815 3.960 0.000 0.000 0.219 56 G C 1.187 176.070 174.900 -0.028 0.000 1.119 56 G CA 0.801 45.877 45.100 -0.040 0.000 0.766 56 G HN 0.711 nan 8.290 nan 0.000 0.552 57 E N -0.377 119.808 120.200 -0.026 0.000 2.482 57 E HA 0.114 4.465 4.350 0.000 0.000 0.196 57 E C 0.301 176.886 176.600 -0.024 0.000 1.047 57 E CA -0.153 56.235 56.400 -0.021 0.000 0.869 57 E CB 0.247 29.936 29.700 -0.018 0.000 0.836 57 E HN 0.406 nan 8.360 nan 0.000 0.520 58 I N 2.693 123.244 120.570 -0.030 0.000 2.301 58 I HA -0.010 4.160 4.170 0.000 0.000 0.292 58 I C 0.483 176.584 176.117 -0.027 0.000 1.046 58 I CA -0.608 60.674 61.300 -0.029 0.000 1.282 58 I CB 0.921 38.900 38.000 -0.036 0.000 1.409 58 I HN -0.019 nan 8.210 nan 0.000 0.484 59 S N 5.136 120.823 115.700 -0.022 0.000 2.784 59 S HA 0.083 4.553 4.470 0.000 0.000 0.322 59 S C 1.197 175.784 174.600 -0.023 0.000 1.234 59 S CA 0.122 58.310 58.200 -0.021 0.000 1.064 59 S CB 0.310 63.500 63.200 -0.017 0.000 0.787 59 S HN 1.182 nan 8.310 nan 0.000 0.506 60 G N 1.734 110.519 108.800 -0.025 0.000 2.143 60 G HA2 -0.264 3.696 3.960 0.000 0.000 0.249 60 G HA3 -0.264 3.696 3.960 0.000 0.000 0.249 60 G C 0.217 175.099 174.900 -0.030 0.000 0.981 60 G CA -0.129 44.955 45.100 -0.028 0.000 0.665 60 G HN 1.293 nan 8.290 nan 0.000 0.528 61 c N 2.455 121.034 118.600 -0.033 0.000 2.225 61 c HA 0.662 5.232 4.570 0.000 0.000 0.328 61 c C 0.931 174.992 174.090 -0.048 0.000 1.187 61 c CA -0.933 55.371 56.329 -0.042 0.000 1.665 61 c CB -0.649 41.830 42.510 -0.053 0.000 2.253 61 c HN 0.366 nan 8.230 nan 0.000 0.497 62 R N 6.246 126.729 120.500 -0.028 0.000 2.346 62 R HA 0.210 4.550 4.340 0.000 0.000 0.309 62 R C -1.944 174.349 176.300 -0.011 0.000 1.119 62 R CA -1.300 54.808 56.100 0.015 0.000 1.112 62 R CB 0.851 31.190 30.300 0.065 0.000 1.132 62 R HN 0.529 nan 8.270 nan 0.000 0.538 63 P HA -0.206 nan 4.420 nan 0.000 0.216 63 P C 1.059 178.067 177.300 -0.486 0.000 1.154 63 P CA 1.242 64.025 63.100 -0.528 0.000 0.865 63 P CB 0.400 31.596 31.700 -0.840 0.000 0.789 64 K N -1.997 118.275 120.400 -0.214 0.000 2.362 64 K HA -0.030 4.290 4.320 0.000 0.000 0.200 64 K C 1.182 177.396 176.600 -0.643 0.000 1.046 64 K CA 1.222 57.319 56.287 -0.317 0.000 0.952 64 K CB -0.605 31.713 32.500 -0.303 0.000 0.753 64 K HN 0.195 nan 8.250 nan 0.000 0.466 65 F N -0.872 118.996 119.950 -0.136 0.000 2.740 65 F HA 0.268 4.795 4.527 0.000 0.000 0.304 65 F C 0.354 176.084 175.800 -0.116 0.000 1.098 65 F CA -0.720 57.210 58.000 -0.117 0.000 1.258 65 F CB -0.034 38.920 39.000 -0.077 0.000 1.061 65 F HN -0.327 nan 8.300 nan 0.000 0.598 66 K N 2.250 122.673 120.400 0.038 0.000 2.430 66 K HA 0.071 4.391 4.320 0.000 0.000 0.280 66 K C -0.331 176.226 176.600 -0.072 0.000 1.063 66 K CA 0.406 56.696 56.287 0.004 0.000 1.071 66 K CB -0.166 32.337 32.500 0.004 0.000 0.899 66 K HN -0.004 nan 8.250 nan 0.000 0.473 67 T N 6.137 120.651 114.554 -0.066 0.000 2.794 67 T HA 0.297 4.647 4.350 0.000 0.000 0.296 67 T C -0.505 174.153 174.700 -0.071 0.000 0.949 67 T CA -0.241 61.763 62.100 -0.161 0.000 1.101 67 T CB -0.053 68.777 68.868 -0.064 0.000 0.905 67 T HN 0.493 nan 8.240 nan 0.000 0.516 68 Y N -0.476 119.844 120.300 0.033 0.000 2.659 68 Y HA 0.772 5.322 4.550 0.000 0.000 0.333 68 Y C -0.067 175.917 175.900 0.140 0.000 1.064 68 Y CA -1.811 56.318 58.100 0.048 0.000 1.141 68 Y CB 0.120 38.578 38.460 -0.004 0.000 1.316 68 Y HN 0.454 nan 8.280 nan 0.000 0.509 69 T N 2.221 117.024 114.554 0.416 0.000 2.749 69 T HA 0.566 4.916 4.350 0.000 0.000 0.287 69 T C -1.296 173.653 174.700 0.416 0.000 0.970 69 T CA -0.478 61.819 62.100 0.330 0.000 0.980 69 T CB 0.008 68.971 68.868 0.158 0.000 0.924 69 T HN 0.746 nan 8.240 nan 0.000 0.456 70 Y N -0.404 120.002 120.300 0.176 0.000 2.638 70 Y HA 0.798 5.348 4.550 0.000 0.000 0.335 70 Y C -1.189 174.761 175.900 0.083 0.000 1.155 70 Y CA -1.733 56.439 58.100 0.119 0.000 1.046 70 Y CB 1.451 40.013 38.460 0.171 0.000 1.303 70 Y HN 0.574 nan 8.280 nan 0.000 0.460 71 E N 1.041 121.187 120.200 -0.090 0.000 2.256 71 E HA 0.537 4.887 4.350 0.000 0.000 0.268 71 E C -1.808 174.765 176.600 -0.045 0.000 0.877 71 E CA -0.960 55.321 56.400 -0.198 0.000 0.757 71 E CB 1.933 31.579 29.700 -0.089 0.000 1.183 71 E HN 0.938 nan 8.360 nan 0.000 0.418 72 c N 2.888 121.443 118.600 -0.076 0.000 2.335 72 c HA 0.676 5.246 4.570 0.000 0.000 0.318 72 c C -0.754 173.343 174.090 0.012 0.000 1.150 72 c CA -0.395 55.967 56.329 0.055 0.000 1.466 72 c CB -0.530 42.083 42.510 0.172 0.000 2.024 72 c HN 0.476 nan 8.230 nan 0.000 0.429 73 S N 3.488 119.197 115.700 0.015 0.000 2.622 73 S HA 0.659 5.129 4.470 0.000 0.000 0.283 73 S C 0.459 175.069 174.600 0.017 0.000 1.197 73 S CA 0.364 58.568 58.200 0.007 0.000 1.146 73 S CB 0.853 64.052 63.200 -0.003 0.000 1.007 73 S HN 2.144 nan 8.310 nan 0.000 0.478 74 G N 1.772 110.584 108.800 0.021 0.000 2.247 74 G HA2 0.051 4.011 3.960 0.000 0.000 0.260 74 G HA3 0.051 4.011 3.960 0.000 0.000 0.260 74 G C 1.176 176.091 174.900 0.025 0.000 0.852 74 G CA 0.350 45.464 45.100 0.023 0.000 1.281 74 G HN 1.840 nan 8.290 nan 0.000 0.378 75 G N -0.001 108.818 108.800 0.032 0.000 2.257 75 G HA2 -0.165 3.795 3.960 0.000 0.000 0.267 75 G HA3 -0.165 3.795 3.960 0.000 0.000 0.267 75 G C 0.609 175.525 174.900 0.026 0.000 0.984 75 G CA 1.135 46.253 45.100 0.030 0.000 0.626 75 G HN 1.859 nan 8.290 nan 0.000 0.540 76 T N 1.303 115.873 114.554 0.026 0.000 2.767 76 T HA 0.660 5.010 4.350 0.000 0.000 0.288 76 T C -0.008 174.714 174.700 0.037 0.000 0.963 76 T CA -0.182 61.932 62.100 0.024 0.000 1.019 76 T CB 1.975 70.853 68.868 0.016 0.000 0.923 76 T HN 0.330 nan 8.240 nan 0.000 0.468 77 L N 3.028 124.274 121.223 0.038 0.000 2.362 77 L HA 0.599 4.939 4.340 0.000 0.000 0.275 77 L C -0.136 176.764 176.870 0.050 0.000 0.998 77 L CA -0.584 54.296 54.840 0.067 0.000 0.820 77 L CB 2.196 44.292 42.059 0.063 0.000 1.270 77 L HN 0.626 nan 8.230 nan 0.000 0.415 78 T N 1.391 115.988 114.554 0.073 0.000 2.937 78 T HA 0.284 4.634 4.350 0.000 0.000 0.297 78 T C -0.811 173.935 174.700 0.077 0.000 0.991 78 T CA -0.343 61.785 62.100 0.047 0.000 0.990 78 T CB 1.122 70.005 68.868 0.025 0.000 0.991 78 T HN 0.441 nan 8.240 nan 0.000 0.440 79 c N 4.133 122.755 118.600 0.037 0.000 2.369 79 c HA 0.426 4.996 4.570 0.000 0.000 0.358 79 c C 0.807 174.915 174.090 0.029 0.000 1.274 79 c CA -0.950 55.398 56.329 0.031 0.000 1.935 79 c CB -0.343 42.128 42.510 -0.066 0.000 2.431 79 c HN 0.781 nan 8.230 nan 0.000 0.545 80 K N 2.013 122.446 120.400 0.056 0.000 2.185 80 K HA 0.295 4.615 4.320 0.000 0.000 0.271 80 K C 1.346 177.961 176.600 0.024 0.000 1.013 80 K CA 0.006 56.316 56.287 0.038 0.000 0.943 80 K CB 0.782 33.310 32.500 0.048 0.000 0.998 80 K HN 0.899 nan 8.250 nan 0.000 0.468 81 G N 2.318 111.125 108.800 0.013 0.000 2.450 81 G HA2 -0.271 3.689 3.960 0.000 0.000 0.220 81 G HA3 -0.271 3.689 3.960 0.000 0.000 0.220 81 G C 0.852 175.759 174.900 0.012 0.000 1.130 81 G CA 0.842 45.946 45.100 0.007 0.000 0.760 81 G HN 0.891 nan 8.290 nan 0.000 0.557 82 D N 0.824 121.236 120.400 0.020 0.000 2.420 82 D HA -0.073 4.567 4.640 0.000 0.000 0.233 82 D C -0.014 176.304 176.300 0.030 0.000 1.017 82 D CA 0.209 54.223 54.000 0.023 0.000 0.951 82 D CB -0.360 40.456 40.800 0.026 0.000 0.877 82 D HN 0.107 nan 8.370 nan 0.000 0.528 83 N N 1.468 120.186 118.700 0.030 0.000 2.479 83 N HA 0.088 4.828 4.740 0.000 0.000 0.285 83 N C 0.216 175.735 175.510 0.014 0.000 1.075 83 N CA -0.480 52.590 53.050 0.033 0.000 0.967 83 N CB 1.233 39.741 38.487 0.034 0.000 1.137 83 N HN 0.327 nan 8.380 nan 0.000 0.472 84 N N 0.070 118.780 118.700 0.016 0.000 2.327 84 N HA 0.276 5.016 4.740 0.000 0.000 0.257 84 N C 1.054 176.560 175.510 -0.007 0.000 1.281 84 N CA -0.436 52.616 53.050 0.004 0.000 0.942 84 N CB 0.330 38.820 38.487 0.005 0.000 1.199 84 N HN 0.384 nan 8.380 nan 0.000 0.532 85 A N -0.417 122.394 122.820 -0.014 0.000 1.892 85 A HA -0.248 4.072 4.320 0.000 0.000 0.218 85 A C 2.442 180.007 177.584 -0.033 0.000 1.188 85 A CA 1.974 53.996 52.037 -0.024 0.000 0.631 85 A CB -1.525 17.461 19.000 -0.023 0.000 0.822 85 A HN 0.853 nan 8.150 nan 0.000 0.447 86 c N -0.914 117.670 118.600 -0.027 0.000 2.453 86 c HA 0.153 4.723 4.570 0.000 0.000 0.277 86 c C 3.152 177.223 174.090 -0.031 0.000 1.262 86 c CA 1.349 57.657 56.329 -0.035 0.000 1.718 86 c CB -1.339 41.155 42.510 -0.027 0.000 2.031 86 c HN 0.691 nan 8.230 nan 0.000 0.480 87 A N 0.306 123.128 122.820 0.004 0.000 1.930 87 A HA 0.189 4.509 4.320 0.000 0.000 0.217 87 A C 2.458 180.033 177.584 -0.014 0.000 1.175 87 A CA 2.062 54.131 52.037 0.052 0.000 0.627 87 A CB -1.062 17.994 19.000 0.093 0.000 0.815 87 A HN 0.876 nan 8.150 nan 0.000 0.443 88 A N -0.521 122.276 122.820 -0.038 0.000 1.898 88 A HA -0.028 4.292 4.320 0.000 0.000 0.216 88 A C 2.440 179.952 177.584 -0.119 0.000 1.181 88 A CA 1.974 53.966 52.037 -0.075 0.000 0.620 88 A CB -0.758 18.214 19.000 -0.048 0.000 0.819 88 A HN 0.443 nan 8.150 nan 0.000 0.442 89 S N -0.440 115.199 115.700 -0.102 0.000 2.355 89 S HA -0.134 4.336 4.470 0.000 0.000 0.222 89 S C 2.336 176.838 174.600 -0.164 0.000 1.031 89 S CA 1.401 59.531 58.200 -0.117 0.000 0.993 89 S CB -0.410 62.734 63.200 -0.093 0.000 0.859 89 S HN 0.686 nan 8.310 nan 0.000 0.453 90 S N 0.507 116.103 115.700 -0.172 0.000 2.353 90 S HA -0.191 4.279 4.470 0.000 0.000 0.222 90 S C 2.222 176.603 174.600 -0.364 0.000 1.035 90 S CA 1.480 59.552 58.200 -0.213 0.000 1.025 90 S CB -0.913 62.225 63.200 -0.104 0.000 0.902 90 S HN 0.652 nan 8.310 nan 0.000 0.440 91 c N 1.643 119.882 118.600 -0.601 0.000 2.413 91 c HA -0.096 4.475 4.570 0.000 0.000 0.276 91 c C 2.315 176.095 174.090 -0.517 0.000 1.248 91 c CA 1.452 57.170 56.329 -1.018 0.000 1.742 91 c CB -1.689 40.291 42.510 -0.882 0.000 2.017 91 c HN 0.612 nan 8.230 nan 0.000 0.481 92 D N -0.421 119.792 120.400 -0.312 0.000 2.219 92 D HA -0.076 4.564 4.640 0.000 0.000 0.205 92 D C 2.188 178.374 176.300 -0.190 0.000 0.970 92 D CA 1.262 55.138 54.000 -0.206 0.000 0.851 92 D CB -0.368 40.346 40.800 -0.144 0.000 0.943 92 D HN 0.577 nan 8.370 nan 0.000 0.488 93 c N 1.076 119.553 118.600 -0.204 0.000 2.496 93 c HA -0.119 4.451 4.570 0.000 0.000 0.281 93 c C 2.334 176.322 174.090 -0.169 0.000 1.250 93 c CA 0.466 56.687 56.329 -0.180 0.000 1.717 93 c CB -0.639 41.760 42.510 -0.185 0.000 2.082 93 c HN 0.345 nan 8.230 nan 0.000 0.472 94 D N 0.278 120.520 120.400 -0.264 0.000 2.104 94 D HA -0.160 4.480 4.640 0.000 0.000 0.194 94 D C 2.241 178.420 176.300 -0.201 0.000 0.994 94 D CA 1.166 54.899 54.000 -0.445 0.000 0.830 94 D CB -0.638 39.931 40.800 -0.385 0.000 0.959 94 D HN 0.515 nan 8.370 nan 0.000 0.452 95 R N 0.754 121.138 120.500 -0.193 0.000 2.080 95 R HA -0.130 4.210 4.340 0.000 0.000 0.236 95 R C 2.442 178.669 176.300 -0.121 0.000 1.137 95 R CA 1.091 57.117 56.100 -0.123 0.000 0.943 95 R CB -0.529 29.694 30.300 -0.129 0.000 0.846 95 R HN 0.198 nan 8.270 nan 0.000 0.431 96 L N 0.481 121.626 121.223 -0.130 0.000 2.083 96 L HA -0.100 4.240 4.340 0.000 0.000 0.209 96 L C 2.825 179.602 176.870 -0.155 0.000 1.083 96 L CA 1.258 56.030 54.840 -0.113 0.000 0.752 96 L CB -0.513 41.490 42.059 -0.094 0.000 0.899 96 L HN 0.355 nan 8.230 nan 0.000 0.433 97 A N 0.022 122.718 122.820 -0.207 0.000 1.898 97 A HA -0.105 4.215 4.320 0.000 0.000 0.216 97 A C 2.550 179.665 177.584 -0.782 0.000 1.181 97 A CA 1.534 53.330 52.037 -0.402 0.000 0.620 97 A CB -0.646 18.114 19.000 -0.400 0.000 0.819 97 A HN 0.372 nan 8.150 nan 0.000 0.442 98 A N -0.041 122.483 122.820 -0.493 0.000 1.902 98 A HA -0.083 4.237 4.320 0.000 0.000 0.217 98 A C 2.119 179.542 177.584 -0.269 0.000 1.181 98 A CA 1.539 53.300 52.037 -0.459 0.000 0.623 98 A CB -0.574 18.331 19.000 -0.158 0.000 0.818 98 A HN 0.494 nan 8.150 nan 0.000 0.443 99 I N -1.151 119.319 120.570 -0.167 0.000 2.252 99 I HA -0.271 3.899 4.170 0.000 0.000 0.245 99 I C 2.681 178.772 176.117 -0.043 0.000 1.102 99 I CA 1.064 62.319 61.300 -0.073 0.000 1.385 99 I CB -0.396 37.572 38.000 -0.053 0.000 1.064 99 I HN 0.545 nan 8.210 nan 0.000 0.414 100 c N 0.999 119.554 118.600 -0.075 0.000 2.413 100 c HA -0.231 4.339 4.570 0.000 0.000 0.276 100 c C 2.848 177.033 174.090 0.158 0.000 1.236 100 c CA 0.769 57.111 56.329 0.021 0.000 1.735 100 c CB -1.054 41.462 42.510 0.010 0.000 2.031 100 c HN 0.431 nan 8.230 nan 0.000 0.474 101 F N 1.794 121.687 119.950 -0.095 0.000 2.120 101 F HA -0.072 4.455 4.527 0.000 0.000 0.300 101 F C 2.652 178.432 175.800 -0.033 0.000 1.095 101 F CA 1.239 59.160 58.000 -0.131 0.000 1.249 101 F CB -1.760 37.006 39.000 -0.390 0.000 0.995 101 F HN 0.329 nan 8.300 nan 0.000 0.480 102 A N -0.223 122.699 122.820 0.170 0.000 2.070 102 A HA 0.013 4.333 4.320 0.000 0.000 0.220 102 A C 2.435 180.079 177.584 0.100 0.000 1.159 102 A CA 1.642 53.750 52.037 0.118 0.000 0.656 102 A CB -1.242 17.799 19.000 0.067 0.000 0.800 102 A HN 0.391 nan 8.150 nan 0.000 0.453 103 G N -1.861 106.996 108.800 0.094 0.000 3.126 103 G HA2 0.466 4.426 3.960 0.000 0.000 0.224 103 G HA3 0.466 4.426 3.960 0.000 0.000 0.224 103 G C 0.333 175.282 174.900 0.080 0.000 1.142 103 G CA 0.684 45.828 45.100 0.074 0.000 0.759 103 G HN 0.754 nan 8.290 nan 0.000 0.550 104 A N 0.981 123.862 122.820 0.101 0.000 2.318 104 A HA 0.777 5.097 4.320 0.000 0.000 0.324 104 A C -2.573 175.070 177.584 0.098 0.000 1.170 104 A CA -1.390 50.700 52.037 0.088 0.000 0.810 104 A CB 1.220 20.268 19.000 0.080 0.000 1.198 104 A HN 0.073 nan 8.150 nan 0.000 0.484 105 P HA 0.097 nan 4.420 nan 0.000 0.267 105 P C -1.162 176.221 177.300 0.139 0.000 1.200 105 P CA 0.380 63.550 63.100 0.117 0.000 0.772 105 P CB 0.141 31.899 31.700 0.097 0.000 0.855 106 Y N 2.652 122.981 120.300 0.049 0.000 2.369 106 Y HA 0.333 4.883 4.550 0.000 0.000 0.337 106 Y C -0.157 175.833 175.900 0.150 0.000 0.961 106 Y CA -1.005 57.122 58.100 0.045 0.000 1.186 106 Y CB 0.426 38.858 38.460 -0.047 0.000 1.139 106 Y HN 0.243 nan 8.280 nan 0.000 0.494 107 N N 5.483 124.323 118.700 0.234 0.000 2.462 107 N HA 0.054 4.794 4.740 0.000 0.000 0.242 107 N C 0.420 176.030 175.510 0.166 0.000 1.010 107 N CA 0.066 53.232 53.050 0.194 0.000 0.939 107 N CB 0.671 39.216 38.487 0.096 0.000 1.127 107 N HN 0.789 nan 8.380 nan 0.000 0.509 108 D N 2.629 123.186 120.400 0.262 0.000 2.239 108 D HA -0.210 4.430 4.640 0.000 0.000 0.202 108 D C 0.956 177.309 176.300 0.089 0.000 0.993 108 D CA 1.224 55.363 54.000 0.231 0.000 0.874 108 D CB 0.245 41.130 40.800 0.140 0.000 0.922 108 D HN 0.678 nan 8.370 nan 0.000 0.464 109 N N 0.447 119.156 118.700 0.014 0.000 2.120 109 N HA -0.102 4.638 4.740 0.000 0.000 0.188 109 N C 1.070 176.491 175.510 -0.149 0.000 1.024 109 N CA 0.500 53.524 53.050 -0.044 0.000 0.852 109 N CB 0.064 38.525 38.487 -0.043 0.000 1.003 109 N HN 0.078 nan 8.380 nan 0.000 0.424 110 N N 0.007 118.520 118.700 -0.312 0.000 2.515 110 N HA -0.092 4.648 4.740 0.000 0.000 0.191 110 N C -0.613 174.394 175.510 -0.838 0.000 1.182 110 N CA 0.286 52.948 53.050 -0.647 0.000 0.879 110 N CB -0.180 37.756 38.487 -0.919 0.000 0.984 110 N HN 0.347 nan 8.380 nan 0.000 0.453 111 Y N 1.581 121.574 120.300 -0.512 0.000 2.310 111 Y HA 0.198 4.748 4.550 0.000 0.000 0.326 111 Y C 0.726 176.533 175.900 -0.154 0.000 1.151 111 Y CA -1.009 56.934 58.100 -0.262 0.000 1.195 111 Y CB 0.525 38.994 38.460 0.015 0.000 1.210 111 Y HN 0.052 nan 8.280 nan 0.000 0.483 112 N N 3.471 121.653 118.700 -0.863 0.000 2.714 112 N HA -0.249 4.491 4.740 0.000 0.000 0.252 112 N C -0.808 174.529 175.510 -0.289 0.000 1.014 112 N CA 1.131 53.826 53.050 -0.593 0.000 0.735 112 N CB -1.260 36.883 38.487 -0.574 0.000 0.924 112 N HN 0.710 nan 8.380 nan 0.000 0.540 113 I N -3.593 116.822 120.570 -0.259 0.000 2.886 113 I HA 0.324 4.494 4.170 0.000 0.000 0.299 113 I C 0.635 176.667 176.117 -0.141 0.000 1.044 113 I CA -0.680 60.514 61.300 -0.178 0.000 1.310 113 I CB 0.588 38.479 38.000 -0.182 0.000 1.441 113 I HN 0.011 nan 8.210 nan 0.000 0.578 114 D N 3.674 124.011 120.400 -0.106 0.000 2.348 114 D HA 0.144 4.784 4.640 0.000 0.000 0.259 114 D C 0.884 177.133 176.300 -0.085 0.000 1.296 114 D CA 0.146 54.095 54.000 -0.084 0.000 0.931 114 D CB 0.663 41.425 40.800 -0.064 0.000 1.067 114 D HN 0.607 nan 8.370 nan 0.000 0.503 115 L N 3.699 124.869 121.223 -0.088 0.000 2.093 115 L HA -0.119 4.221 4.340 0.000 0.000 0.208 115 L C 2.475 179.303 176.870 -0.071 0.000 1.085 115 L CA 0.785 55.571 54.840 -0.089 0.000 0.755 115 L CB -0.323 41.682 42.059 -0.090 0.000 0.904 115 L HN 0.405 nan 8.230 nan 0.000 0.435 116 K N 0.844 121.211 120.400 -0.056 0.000 2.063 116 K HA -0.202 4.118 4.320 0.000 0.000 0.208 116 K C 1.991 178.566 176.600 -0.041 0.000 1.048 116 K CA 1.685 57.946 56.287 -0.044 0.000 0.928 116 K CB -0.056 32.423 32.500 -0.035 0.000 0.713 116 K HN 0.271 nan 8.250 nan 0.000 0.442 117 A N 0.546 123.340 122.820 -0.043 0.000 2.081 117 A HA 0.072 4.392 4.320 0.000 0.000 0.214 117 A C 1.776 179.336 177.584 -0.041 0.000 1.158 117 A CA 0.384 52.398 52.037 -0.038 0.000 0.724 117 A CB 0.035 19.013 19.000 -0.036 0.000 0.826 117 A HN 0.217 nan 8.150 nan 0.000 0.463 118 R N -1.619 118.849 120.500 -0.053 0.000 2.335 118 R HA 0.131 4.471 4.340 0.000 0.000 0.210 118 R C 0.278 176.544 176.300 -0.056 0.000 0.892 118 R CA 0.680 56.747 56.100 -0.054 0.000 1.048 118 R CB 0.229 30.489 30.300 -0.066 0.000 1.067 118 R HN 0.540 nan 8.270 nan 0.000 0.524 119 c N 0.188 118.748 118.600 -0.068 0.000 3.385 119 c HA 0.267 4.837 4.570 0.000 0.000 0.288 119 c C 0.593 174.646 174.090 -0.061 0.000 1.429 119 c CA -0.855 55.425 56.329 -0.083 0.000 1.778 119 c CB -1.148 41.277 42.510 -0.142 0.000 2.503 119 c HN 0.373 nan 8.230 nan 0.000 0.646 120 N N 0.000 118.674 118.700 -0.043 0.000 1.763 120 N HA 0.000 4.740 4.740 0.000 0.000 0.220 120 N CA 0.000 53.032 53.050 -0.029 0.000 0.885 120 N CB 0.000 38.469 38.487 -0.030 0.000 1.341 120 N HN 0.000 nan 8.380 nan 0.000 0.667