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 1ows_1_A DATA FIRST_RESID 1 DATA SEQUENCE NTYQFRNMIE cTVPSXRSWW DFADYGcYcG XcGSGTPTDD LDRccQVHcN DATA SEQUENCE cYRQAGEISG cRPKFKTYTY QcSGGTLTcK GNNNAcAASS 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 0.000 175.340 175.510 -0.284 0.000 1.280 1 N CA 0.000 52.850 53.050 -0.333 0.000 0.885 1 N CB 0.000 38.316 38.487 -0.285 0.000 1.341 2 T N -0.370 113.944 114.554 -0.400 0.000 2.653 2 T HA -0.204 4.146 4.350 0.000 0.000 0.268 2 T C 0.982 175.455 174.700 -0.379 0.000 1.035 2 T CA 2.169 64.038 62.100 -0.385 0.000 1.154 2 T CB -0.660 67.820 68.868 -0.646 0.000 0.862 2 T HN 0.509 nan 8.240 nan 0.000 0.441 3 Y N 1.911 122.078 120.300 -0.222 0.000 2.224 3 Y HA -0.106 4.444 4.550 0.000 0.000 0.289 3 Y C 2.721 178.519 175.900 -0.170 0.000 1.146 3 Y CA 0.516 58.480 58.100 -0.226 0.000 1.182 3 Y CB -0.892 37.473 38.460 -0.159 0.000 0.983 3 Y HN 0.368 nan 8.280 nan 0.000 0.524 4 Q N -1.408 118.370 119.800 -0.036 0.000 2.079 4 Q HA -0.171 4.169 4.340 0.000 0.000 0.200 4 Q C 2.111 178.075 176.000 -0.059 0.000 0.974 4 Q CA 1.416 57.167 55.803 -0.088 0.000 0.840 4 Q CB -0.531 27.931 28.738 -0.460 0.000 0.898 4 Q HN 0.436 nan 8.270 nan 0.000 0.430 5 F N 2.152 121.993 119.950 -0.182 0.000 2.134 5 F HA -0.159 4.368 4.527 0.000 0.000 0.299 5 F C 2.301 177.997 175.800 -0.173 0.000 1.097 5 F CA 1.402 59.316 58.000 -0.143 0.000 1.264 5 F CB -0.322 38.624 39.000 -0.088 0.000 1.001 5 F HN -0.097 nan 8.300 nan 0.000 0.479 6 R N 0.434 120.753 120.500 -0.302 0.000 2.105 6 R HA -0.184 4.156 4.340 0.000 0.000 0.239 6 R C 2.037 178.206 176.300 -0.219 0.000 1.135 6 R CA 1.703 57.517 56.100 -0.476 0.000 0.967 6 R CB -0.473 29.400 30.300 -0.711 0.000 0.861 6 R HN 0.356 nan 8.270 nan 0.000 0.442 7 N N 0.306 118.965 118.700 -0.069 0.000 2.171 7 N HA -0.132 4.608 4.740 0.000 0.000 0.184 7 N C 1.905 177.471 175.510 0.092 0.000 1.021 7 N CA 1.556 54.642 53.050 0.060 0.000 0.854 7 N CB -0.133 38.469 38.487 0.192 0.000 0.994 7 N HN 0.305 nan 8.380 nan 0.000 0.426 8 M N 0.747 120.403 119.600 0.093 0.000 2.108 8 M HA -0.146 4.334 4.480 0.000 0.000 0.261 8 M C 2.112 178.412 176.300 -0.001 0.000 1.066 8 M CA 1.420 56.778 55.300 0.096 0.000 1.107 8 M CB -0.398 32.254 32.600 0.086 0.000 1.356 8 M HN 0.085 nan 8.290 nan 0.000 0.406 9 I N 0.172 120.672 120.570 -0.116 0.000 2.179 9 I HA -0.282 3.888 4.170 0.000 0.000 0.242 9 I C 2.126 178.267 176.117 0.040 0.000 1.088 9 I CA 1.566 62.801 61.300 -0.109 0.000 1.357 9 I CB -0.554 37.326 38.000 -0.199 0.000 1.051 9 I HN 0.346 nan 8.210 nan 0.000 0.409 10 E N -0.167 120.073 120.200 0.066 0.000 2.265 10 E HA -0.231 4.119 4.350 0.000 0.000 0.196 10 E C 2.233 178.884 176.600 0.085 0.000 0.996 10 E CA 1.100 57.565 56.400 0.108 0.000 0.832 10 E CB -0.242 29.523 29.700 0.109 0.000 0.756 10 E HN 0.545 nan 8.360 nan 0.000 0.491 11 c N 0.724 119.368 118.600 0.072 0.000 2.508 11 c HA -0.116 4.454 4.570 0.000 0.000 0.280 11 c C 3.156 177.282 174.090 0.059 0.000 1.262 11 c CA 1.809 58.180 56.329 0.070 0.000 1.706 11 c CB -0.911 41.650 42.510 0.086 0.000 2.078 11 c HN 0.630 nan 8.230 nan 0.000 0.480 12 T N -1.886 112.697 114.554 0.050 0.000 3.023 12 T HA 0.038 4.388 4.350 0.000 0.000 0.266 12 T C 0.524 175.268 174.700 0.073 0.000 1.093 12 T CA 1.058 63.186 62.100 0.047 0.000 1.129 12 T CB -0.206 68.674 68.868 0.019 0.000 0.899 12 T HN 0.256 nan 8.240 nan 0.000 0.491 13 V N 2.580 122.553 119.914 0.099 0.000 2.384 13 V HA 0.318 4.438 4.120 0.000 0.000 0.257 13 V C -2.078 174.092 176.094 0.127 0.000 0.969 13 V CA -1.470 60.913 62.300 0.137 0.000 0.910 13 V CB 1.217 33.183 31.823 0.239 0.000 1.150 13 V HN 0.124 nan 8.190 nan 0.000 0.481 14 P HA -0.085 nan 4.420 nan 0.000 0.220 14 P C 1.167 178.499 177.300 0.054 0.000 1.148 14 P CA 1.029 64.172 63.100 0.072 0.000 0.803 14 P CB 0.200 31.932 31.700 0.054 0.000 0.782 18 S N 1.899 117.572 115.700 -0.045 0.000 2.565 18 S HA 0.114 4.584 4.470 0.000 0.000 0.276 18 S C 1.314 175.954 174.600 0.067 0.000 1.326 18 S CA -0.695 57.534 58.200 0.047 0.000 1.045 18 S CB 0.351 63.560 63.200 0.014 0.000 0.918 18 S HN 0.720 nan 8.310 nan 0.000 0.505 19 W N 4.128 125.479 121.300 0.085 0.000 2.480 19 W HA -0.092 4.568 4.660 0.000 0.000 0.257 19 W C 0.410 176.921 176.519 -0.014 0.000 1.235 19 W CA 0.043 57.431 57.345 0.072 0.000 1.218 19 W CB -0.985 28.412 29.460 -0.105 0.000 1.131 19 W HN 0.815 nan 8.180 nan 0.000 0.606 20 W N 1.844 122.704 121.300 -0.733 0.000 2.465 20 W HA -0.093 4.567 4.660 0.000 0.000 0.268 20 W C 1.610 177.965 176.519 -0.272 0.000 1.242 20 W CA 1.427 58.342 57.345 -0.717 0.000 1.248 20 W CB -0.722 28.341 29.460 -0.662 0.000 1.118 20 W HN -0.167 nan 8.180 nan 0.000 0.587 21 D N -0.903 119.379 120.400 -0.196 0.000 2.351 21 D HA -0.128 4.512 4.640 0.000 0.000 0.216 21 D C 0.971 177.119 176.300 -0.254 0.000 0.968 21 D CA 1.143 54.914 54.000 -0.382 0.000 0.899 21 D CB -0.406 39.893 40.800 -0.836 0.000 0.907 21 D HN 0.142 nan 8.370 nan 0.000 0.514 22 F N -1.139 118.925 119.950 0.190 0.000 2.688 22 F HA 0.429 4.956 4.527 0.000 0.000 0.310 22 F C 1.783 177.673 175.800 0.150 0.000 1.098 22 F CA -0.442 57.616 58.000 0.096 0.000 1.228 22 F CB 0.121 39.070 39.000 -0.085 0.000 1.042 22 F HN -0.120 nan 8.300 nan 0.000 0.557 23 A N -1.012 121.978 122.820 0.284 0.000 2.178 23 A HA 0.102 4.422 4.320 0.000 0.000 0.211 23 A C 0.395 178.095 177.584 0.193 0.000 1.157 23 A CA 1.022 53.194 52.037 0.225 0.000 0.780 23 A CB -0.078 18.968 19.000 0.077 0.000 0.828 23 A HN 0.160 nan 8.150 nan 0.000 0.476 24 D N -1.913 118.595 120.400 0.180 0.000 3.407 24 D HA 0.204 4.844 4.640 0.000 0.000 0.291 24 D C -1.542 174.680 176.300 -0.129 0.000 1.309 24 D CA -0.254 53.724 54.000 -0.037 0.000 0.747 24 D CB -0.170 40.504 40.800 -0.209 0.000 1.343 24 D HN 0.184 nan 8.370 nan 0.000 0.631 25 Y N 0.950 121.219 120.300 -0.051 0.000 2.364 25 Y HA 0.559 5.109 4.550 0.000 0.000 0.340 25 Y C 0.956 176.818 175.900 -0.065 0.000 0.975 25 Y CA 0.670 58.731 58.100 -0.065 0.000 1.089 25 Y CB 1.341 39.770 38.460 -0.052 0.000 1.192 25 Y HN 0.326 nan 8.280 nan 0.000 0.454 26 G N 2.825 111.454 108.800 -0.285 0.000 2.578 26 G HA2 -0.320 3.640 3.960 0.000 0.000 0.275 26 G HA3 -0.320 3.640 3.960 0.000 0.000 0.275 26 G C 0.638 175.502 174.900 -0.060 0.000 1.271 26 G CA 0.007 45.033 45.100 -0.122 0.000 0.941 26 G HN 0.918 nan 8.290 nan 0.000 0.564 27 c N -1.073 117.505 118.600 -0.036 0.000 2.673 27 c HA 0.409 4.979 4.570 0.000 0.000 0.264 27 c C 1.946 175.821 174.090 -0.360 0.000 1.304 27 c CA 1.224 57.424 56.329 -0.216 0.000 1.727 27 c CB -1.127 41.199 42.510 -0.306 0.000 1.932 27 c HN 0.496 nan 8.230 nan 0.000 0.563 28 Y N -1.442 118.905 120.300 0.078 0.000 2.467 28 Y HA 0.217 4.767 4.550 0.000 0.000 0.259 28 Y C 1.566 177.539 175.900 0.121 0.000 1.084 28 Y CA -0.193 57.963 58.100 0.093 0.000 1.275 28 Y CB -0.221 38.298 38.460 0.097 0.000 1.208 28 Y HN 0.078 nan 8.280 nan 0.000 0.511 29 c N 2.623 121.385 118.600 0.270 0.000 2.423 29 c HA 0.645 5.215 4.570 0.000 0.000 0.378 29 c C 1.092 175.299 174.090 0.195 0.000 1.068 29 c CA 0.248 56.723 56.329 0.243 0.000 1.371 29 c CB -1.961 40.695 42.510 0.243 0.000 1.856 29 c HN 0.683 nan 8.230 nan 0.000 0.523 33 G N 1.988 110.786 108.800 -0.004 0.000 3.319 33 G HA2 0.902 4.862 3.960 0.000 0.000 0.158 33 G HA3 0.902 4.862 3.960 0.000 0.000 0.158 33 G C -0.539 174.242 174.900 -0.199 0.000 1.205 33 G CA 0.594 45.617 45.100 -0.128 0.000 1.252 33 G HN 1.776 nan 8.290 nan 0.000 0.668 34 S N -1.927 113.511 115.700 -0.437 0.000 2.615 34 S HA 0.823 5.293 4.470 0.000 0.000 0.268 34 S C -0.111 174.315 174.600 -0.290 0.000 1.146 34 S CA 0.604 58.648 58.200 -0.259 0.000 0.818 34 S CB 1.392 64.576 63.200 -0.025 0.000 1.111 34 S HN 2.728 nan 8.310 nan 0.000 0.465 35 G N 0.340 109.135 108.800 -0.008 0.000 2.362 35 G HA2 0.222 4.183 3.960 0.000 0.000 0.517 35 G HA3 0.222 4.183 3.960 0.000 0.000 0.517 35 G C -0.711 174.291 174.900 0.170 0.000 1.256 35 G CA -0.333 44.783 45.100 0.026 0.000 1.027 35 G HN 1.399 nan 8.290 nan 0.000 0.491 36 T N 3.358 117.981 114.554 0.115 0.000 2.737 36 T HA 0.540 4.890 4.350 0.000 0.000 0.296 36 T C -2.216 172.599 174.700 0.192 0.000 0.922 36 T CA -0.304 61.880 62.100 0.141 0.000 1.079 36 T CB 1.216 70.128 68.868 0.073 0.000 0.892 36 T HN 0.457 nan 8.240 nan 0.000 0.514 37 P HA 0.052 nan 4.420 nan 0.000 0.264 37 P C 1.211 178.599 177.300 0.146 0.000 1.193 37 P CA -0.055 63.206 63.100 0.269 0.000 0.763 37 P CB 0.416 32.210 31.700 0.156 0.000 0.810 38 T N -0.964 113.665 114.554 0.125 0.000 3.072 38 T HA 0.002 4.352 4.350 0.000 0.000 0.266 38 T C 0.332 175.074 174.700 0.071 0.000 1.127 38 T CA 0.829 62.965 62.100 0.060 0.000 1.107 38 T CB -0.575 68.288 68.868 -0.009 0.000 0.910 38 T HN 0.561 nan 8.240 nan 0.000 0.513 39 D N -1.513 118.954 120.400 0.111 0.000 2.827 39 D HA 0.145 4.785 4.640 0.000 0.000 0.336 39 D C -0.353 176.009 176.300 0.103 0.000 1.374 39 D CA -0.612 53.449 54.000 0.103 0.000 0.794 39 D CB 0.022 40.892 40.800 0.117 0.000 1.364 39 D HN -0.161 nan 8.370 nan 0.000 0.464 40 D N -0.447 120.002 120.400 0.082 0.000 2.116 40 D HA -0.127 4.513 4.640 0.000 0.000 0.193 40 D C 1.899 178.243 176.300 0.073 0.000 0.998 40 D CA 1.191 55.232 54.000 0.068 0.000 0.836 40 D CB -0.041 40.795 40.800 0.060 0.000 0.951 40 D HN 0.270 nan 8.370 nan 0.000 0.449 41 L N 1.277 122.533 121.223 0.055 0.000 2.083 41 L HA -0.162 4.178 4.340 0.000 0.000 0.209 41 L C 1.707 178.591 176.870 0.022 0.000 1.083 41 L CA 1.799 56.624 54.840 -0.025 0.000 0.752 41 L CB -0.619 41.277 42.059 -0.273 0.000 0.899 41 L HN -0.164 nan 8.230 nan 0.000 0.433 42 D N -0.610 119.874 120.400 0.140 0.000 2.117 42 D HA -0.173 4.467 4.640 0.000 0.000 0.197 42 D C 2.291 178.689 176.300 0.163 0.000 0.987 42 D CA 1.141 55.283 54.000 0.237 0.000 0.829 42 D CB 0.037 41.017 40.800 0.301 0.000 0.961 42 D HN 0.304 nan 8.370 nan 0.000 0.460 43 R N -0.422 120.130 120.500 0.086 0.000 2.120 43 R HA -0.087 4.253 4.340 0.000 0.000 0.234 43 R C 2.594 178.897 176.300 0.004 0.000 1.123 43 R CA 0.975 57.066 56.100 -0.015 0.000 0.975 43 R CB -0.620 29.680 30.300 -0.001 0.000 0.866 43 R HN 0.296 nan 8.270 nan 0.000 0.446 44 c N -0.081 118.575 118.600 0.094 0.000 2.413 44 c HA -0.190 4.380 4.570 0.000 0.000 0.276 44 c C 2.927 177.131 174.090 0.190 0.000 1.236 44 c CA 0.561 56.986 56.329 0.159 0.000 1.735 44 c CB -0.806 41.906 42.510 0.337 0.000 2.031 44 c HN 0.627 nan 8.230 nan 0.000 0.474 45 c N -0.206 118.544 118.600 0.249 0.000 2.435 45 c HA -0.125 4.445 4.570 0.000 0.000 0.279 45 c C 2.714 176.885 174.090 0.134 0.000 1.321 45 c CA 1.045 57.533 56.329 0.266 0.000 1.752 45 c CB -1.636 41.059 42.510 0.309 0.000 1.959 45 c HN 0.711 nan 8.230 nan 0.000 0.500 46 Q N 0.872 120.614 119.800 -0.098 0.000 2.050 46 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 46 Q C 2.135 178.007 176.000 -0.212 0.000 0.980 46 Q CA 1.864 57.370 55.803 -0.495 0.000 0.840 46 Q CB -0.052 28.151 28.738 -0.892 0.000 0.898 46 Q HN 0.506 nan 8.270 nan 0.000 0.424 47 V N 1.021 120.866 119.914 -0.115 0.000 2.626 47 V HA -0.228 3.892 4.120 0.000 0.000 0.252 47 V C 2.427 178.488 176.094 -0.054 0.000 1.067 47 V CA 1.931 64.186 62.300 -0.074 0.000 1.081 47 V CB -0.829 30.965 31.823 -0.048 0.000 0.686 47 V HN 0.548 nan 8.190 nan 0.000 0.468 48 H N -0.208 118.790 119.070 -0.119 0.000 2.363 48 H HA -0.162 4.394 4.556 0.000 0.000 0.301 48 H C 2.324 177.513 175.328 -0.232 0.000 1.074 48 H CA 2.273 58.200 56.048 -0.203 0.000 1.354 48 H CB -0.024 29.602 29.762 -0.228 0.000 1.397 48 H HN 0.487 nan 8.280 nan 0.000 0.516 49 c N 0.984 119.540 118.600 -0.073 0.000 2.432 49 c HA -0.114 4.456 4.570 0.000 0.000 0.277 49 c C 2.683 176.751 174.090 -0.036 0.000 1.249 49 c CA 1.220 57.517 56.329 -0.055 0.000 1.725 49 c CB -1.436 41.141 42.510 0.111 0.000 2.028 49 c HN 0.659 nan 8.230 nan 0.000 0.477 50 N N 0.138 118.816 118.700 -0.037 0.000 2.223 50 N HA -0.153 4.587 4.740 0.000 0.000 0.185 50 N C 1.612 177.100 175.510 -0.037 0.000 1.016 50 N CA 1.607 54.642 53.050 -0.025 0.000 0.863 50 N CB -0.506 37.956 38.487 -0.042 0.000 0.983 50 N HN 0.577 nan 8.380 nan 0.000 0.429 51 c N -0.576 117.973 118.600 -0.085 0.000 2.446 51 c HA -0.035 4.535 4.570 0.000 0.000 0.277 51 c C 2.185 176.271 174.090 -0.007 0.000 1.275 51 c CA 0.427 56.705 56.329 -0.086 0.000 1.727 51 c CB -1.681 40.726 42.510 -0.172 0.000 2.010 51 c HN 0.502 nan 8.230 nan 0.000 0.486 52 Y N 1.351 121.484 120.300 -0.278 0.000 2.242 52 Y HA -0.040 4.510 4.550 0.000 0.000 0.291 52 Y C 2.670 178.503 175.900 -0.112 0.000 1.137 52 Y CA 1.405 59.373 58.100 -0.219 0.000 1.181 52 Y CB -0.693 37.636 38.460 -0.217 0.000 0.989 52 Y HN 0.370 nan 8.280 nan 0.000 0.527 53 R N -0.576 119.973 120.500 0.082 0.000 2.096 53 R HA -0.165 4.175 4.340 0.000 0.000 0.235 53 R C 2.127 178.429 176.300 0.005 0.000 1.127 53 R CA 1.215 57.339 56.100 0.041 0.000 0.968 53 R CB -0.163 30.161 30.300 0.040 0.000 0.861 53 R HN 0.323 nan 8.270 nan 0.000 0.440 54 Q N 0.058 119.852 119.800 -0.011 0.000 2.123 54 Q HA 0.001 4.341 4.340 0.000 0.000 0.199 54 Q C 2.170 178.145 176.000 -0.041 0.000 0.966 54 Q CA 1.476 57.264 55.803 -0.025 0.000 0.845 54 Q CB -0.148 28.570 28.738 -0.032 0.000 0.907 54 Q HN 0.328 nan 8.270 nan 0.000 0.439 55 A N 0.717 123.500 122.820 -0.061 0.000 1.972 55 A HA -0.063 4.257 4.320 0.000 0.000 0.219 55 A C 2.257 179.793 177.584 -0.080 0.000 1.169 55 A CA 1.581 53.563 52.037 -0.091 0.000 0.635 55 A CB -0.884 18.020 19.000 -0.160 0.000 0.810 55 A HN 0.436 nan 8.150 nan 0.000 0.446 56 G N -0.364 108.398 108.800 -0.063 0.000 2.509 56 G HA2 -0.141 3.819 3.960 0.000 0.000 0.218 56 G HA3 -0.141 3.819 3.960 0.000 0.000 0.218 56 G C 1.188 176.070 174.900 -0.031 0.000 1.124 56 G CA 0.792 45.866 45.100 -0.044 0.000 0.776 56 G HN 0.710 nan 8.290 nan 0.000 0.547 57 E N -0.368 119.814 120.200 -0.029 0.000 2.482 57 E HA 0.109 4.459 4.350 0.000 0.000 0.196 57 E C 0.307 176.892 176.600 -0.026 0.000 1.047 57 E CA -0.135 56.252 56.400 -0.023 0.000 0.869 57 E CB 0.236 29.925 29.700 -0.019 0.000 0.836 57 E HN 0.407 nan 8.360 nan 0.000 0.520 58 I N 2.724 123.274 120.570 -0.033 0.000 2.301 58 I HA -0.010 4.160 4.170 0.000 0.000 0.292 58 I C 0.489 176.589 176.117 -0.029 0.000 1.046 58 I CA -0.612 60.669 61.300 -0.032 0.000 1.282 58 I CB 0.873 38.850 38.000 -0.039 0.000 1.409 58 I HN -0.018 nan 8.210 nan 0.000 0.484 59 S N 5.168 120.854 115.700 -0.024 0.000 2.784 59 S HA 0.044 4.514 4.470 0.000 0.000 0.322 59 S C 1.249 175.835 174.600 -0.024 0.000 1.234 59 S CA 0.150 58.337 58.200 -0.022 0.000 1.064 59 S CB 0.317 63.506 63.200 -0.018 0.000 0.787 59 S HN 1.184 nan 8.310 nan 0.000 0.506 60 G N 1.792 110.576 108.800 -0.027 0.000 2.159 60 G HA2 -0.279 3.681 3.960 0.000 0.000 0.256 60 G HA3 -0.279 3.681 3.960 0.000 0.000 0.256 60 G C 0.280 175.161 174.900 -0.032 0.000 0.977 60 G CA -0.061 45.022 45.100 -0.029 0.000 0.652 60 G HN 1.389 nan 8.290 nan 0.000 0.531 61 c N 2.500 121.078 118.600 -0.036 0.000 2.225 61 c HA 0.654 5.224 4.570 0.000 0.000 0.328 61 c C 1.035 175.094 174.090 -0.051 0.000 1.187 61 c CA -0.934 55.368 56.329 -0.046 0.000 1.665 61 c CB -0.773 41.702 42.510 -0.058 0.000 2.253 61 c HN 0.370 nan 8.230 nan 0.000 0.497 62 R N 6.221 126.703 120.500 -0.031 0.000 2.522 62 R HA 0.201 4.541 4.340 0.000 0.000 0.290 62 R C -1.901 174.381 176.300 -0.031 0.000 1.216 62 R CA -1.265 54.841 56.100 0.010 0.000 1.250 62 R CB 0.618 30.959 30.300 0.069 0.000 1.143 62 R HN 0.549 nan 8.270 nan 0.000 0.553 63 P HA -0.269 nan 4.420 nan 0.000 0.219 63 P C 1.091 178.123 177.300 -0.447 0.000 1.158 63 P CA 1.339 64.102 63.100 -0.562 0.000 0.895 63 P CB 0.336 31.327 31.700 -1.181 0.000 0.792 64 K N -2.085 118.175 120.400 -0.234 0.000 2.360 64 K HA -0.084 4.237 4.320 0.000 0.000 0.201 64 K C 1.122 177.417 176.600 -0.509 0.000 1.046 64 K CA 1.410 57.572 56.287 -0.209 0.000 0.940 64 K CB -0.512 31.919 32.500 -0.116 0.000 0.748 64 K HN 0.176 nan 8.250 nan 0.000 0.465 65 F N -1.056 118.820 119.950 -0.125 0.000 2.789 65 F HA 0.277 4.804 4.527 0.000 0.000 0.320 65 F C 0.190 175.922 175.800 -0.114 0.000 1.079 65 F CA -0.712 57.221 58.000 -0.112 0.000 1.205 65 F CB 0.036 38.992 39.000 -0.074 0.000 1.046 65 F HN -0.312 nan 8.300 nan 0.000 0.586 66 K N 2.235 122.661 120.400 0.043 0.000 2.430 66 K HA 0.078 4.398 4.320 0.000 0.000 0.280 66 K C -0.326 176.228 176.600 -0.076 0.000 1.063 66 K CA 0.437 56.726 56.287 0.003 0.000 1.071 66 K CB -0.122 32.379 32.500 0.001 0.000 0.899 66 K HN -0.007 nan 8.250 nan 0.000 0.473 67 T N 6.156 120.669 114.554 -0.068 0.000 2.817 67 T HA 0.318 4.668 4.350 0.000 0.000 0.293 67 T C -0.522 174.138 174.700 -0.067 0.000 0.964 67 T CA -0.271 61.731 62.100 -0.162 0.000 1.085 67 T CB -0.029 68.801 68.868 -0.063 0.000 0.921 67 T HN 0.498 nan 8.240 nan 0.000 0.502 68 Y N -0.475 119.849 120.300 0.040 0.000 2.659 68 Y HA 0.783 5.333 4.550 0.000 0.000 0.333 68 Y C -0.093 175.894 175.900 0.144 0.000 1.064 68 Y CA -1.825 56.307 58.100 0.053 0.000 1.141 68 Y CB 0.112 38.573 38.460 0.002 0.000 1.316 68 Y HN 0.464 nan 8.280 nan 0.000 0.509 69 T N 2.048 116.857 114.554 0.424 0.000 2.758 69 T HA 0.584 4.934 4.350 0.000 0.000 0.285 69 T C -1.337 173.610 174.700 0.412 0.000 0.981 69 T CA -0.494 61.805 62.100 0.333 0.000 0.965 69 T CB 0.152 69.115 68.868 0.158 0.000 0.927 69 T HN 0.767 nan 8.240 nan 0.000 0.448 70 Y N -0.038 120.367 120.300 0.174 0.000 2.638 70 Y HA 0.707 5.257 4.550 0.000 0.000 0.335 70 Y C -1.406 174.545 175.900 0.084 0.000 1.155 70 Y CA -1.553 56.617 58.100 0.116 0.000 1.046 70 Y CB 1.464 40.020 38.460 0.160 0.000 1.303 70 Y HN 0.540 nan 8.280 nan 0.000 0.460 71 Q N 1.546 121.278 119.800 -0.114 0.000 2.323 71 Q HA 0.583 4.923 4.340 0.000 0.000 0.271 71 Q C -1.659 174.311 176.000 -0.050 0.000 1.048 71 Q CA -0.929 54.746 55.803 -0.213 0.000 0.792 71 Q CB 2.599 31.282 28.738 -0.091 0.000 1.280 71 Q HN 1.010 nan 8.270 nan 0.000 0.441 72 c N 1.397 119.954 118.600 -0.072 0.000 2.321 72 c HA 0.759 5.329 4.570 0.000 0.000 0.323 72 c C -0.629 173.472 174.090 0.019 0.000 1.191 72 c CA -0.344 56.025 56.329 0.066 0.000 1.455 72 c CB -0.016 42.608 42.510 0.189 0.000 2.083 72 c HN 0.671 nan 8.230 nan 0.000 0.442 73 S N 3.485 119.197 115.700 0.020 0.000 2.622 73 S HA 0.665 5.135 4.470 0.000 0.000 0.283 73 S C 0.453 175.064 174.600 0.019 0.000 1.197 73 S CA 0.362 58.568 58.200 0.011 0.000 1.146 73 S CB 0.833 64.032 63.200 -0.001 0.000 1.007 73 S HN 2.173 nan 8.310 nan 0.000 0.478 74 G N 1.774 110.589 108.800 0.024 0.000 2.247 74 G HA2 0.056 4.016 3.960 0.000 0.000 0.260 74 G HA3 0.056 4.016 3.960 0.000 0.000 0.260 74 G C 1.182 176.098 174.900 0.027 0.000 0.852 74 G CA 0.334 45.450 45.100 0.025 0.000 1.281 74 G HN 1.841 nan 8.290 nan 0.000 0.378 75 G N 0.193 109.013 108.800 0.034 0.000 2.257 75 G HA2 -0.172 3.788 3.960 0.000 0.000 0.267 75 G HA3 -0.172 3.788 3.960 0.000 0.000 0.267 75 G C 0.628 175.545 174.900 0.027 0.000 0.984 75 G CA 1.180 46.299 45.100 0.031 0.000 0.626 75 G HN 1.878 nan 8.290 nan 0.000 0.540 76 T N 1.289 115.860 114.554 0.028 0.000 2.744 76 T HA 0.659 5.009 4.350 0.000 0.000 0.291 76 T C -0.015 174.709 174.700 0.039 0.000 0.957 76 T CA -0.196 61.919 62.100 0.025 0.000 1.002 76 T CB 1.987 70.866 68.868 0.018 0.000 0.919 76 T HN 0.327 nan 8.240 nan 0.000 0.468 77 L N 3.083 124.330 121.223 0.040 0.000 2.362 77 L HA 0.587 4.927 4.340 0.000 0.000 0.275 77 L C -0.164 176.737 176.870 0.051 0.000 0.998 77 L CA -0.586 54.295 54.840 0.068 0.000 0.820 77 L CB 2.161 44.257 42.059 0.063 0.000 1.270 77 L HN 0.632 nan 8.230 nan 0.000 0.415 78 T N 1.436 116.034 114.554 0.074 0.000 2.937 78 T HA 0.274 4.624 4.350 0.000 0.000 0.297 78 T C -0.728 174.018 174.700 0.078 0.000 0.991 78 T CA -0.349 61.780 62.100 0.048 0.000 0.990 78 T CB 1.072 69.956 68.868 0.026 0.000 0.991 78 T HN 0.440 nan 8.240 nan 0.000 0.440 79 c N 4.139 122.760 118.600 0.036 0.000 2.435 79 c HA 0.407 4.977 4.570 0.000 0.000 0.375 79 c C 0.860 174.967 174.090 0.028 0.000 1.281 79 c CA -0.910 55.436 56.329 0.028 0.000 1.963 79 c CB -0.428 42.040 42.510 -0.069 0.000 2.490 79 c HN 0.778 nan 8.230 nan 0.000 0.557 80 K N 1.990 122.422 120.400 0.054 0.000 2.185 80 K HA 0.307 4.627 4.320 0.000 0.000 0.271 80 K C 1.345 177.959 176.600 0.023 0.000 1.013 80 K CA -0.001 56.308 56.287 0.036 0.000 0.943 80 K CB 0.781 33.309 32.500 0.047 0.000 0.998 80 K HN 0.893 nan 8.250 nan 0.000 0.468 81 G N 2.387 111.194 108.800 0.012 0.000 2.450 81 G HA2 -0.282 3.678 3.960 0.000 0.000 0.220 81 G HA3 -0.282 3.678 3.960 0.000 0.000 0.220 81 G C 1.030 175.936 174.900 0.011 0.000 1.130 81 G CA 0.620 45.724 45.100 0.006 0.000 0.760 81 G HN 0.841 nan 8.290 nan 0.000 0.557 82 N N 1.232 119.944 118.700 0.019 0.000 2.696 82 N HA -0.077 4.663 4.740 0.000 0.000 0.196 82 N C -0.225 175.302 175.510 0.029 0.000 1.220 82 N CA 0.410 53.474 53.050 0.022 0.000 0.940 82 N CB -0.416 38.085 38.487 0.025 0.000 0.999 82 N HN 0.124 nan 8.380 nan 0.000 0.447 83 N N 1.652 120.370 118.700 0.029 0.000 2.499 83 N HA 0.064 4.804 4.740 0.000 0.000 0.281 83 N C 0.011 175.530 175.510 0.014 0.000 1.098 83 N CA -0.439 52.631 53.050 0.034 0.000 0.979 83 N CB 1.081 39.588 38.487 0.034 0.000 1.121 83 N HN 0.476 nan 8.380 nan 0.000 0.466 84 N N 0.083 118.792 118.700 0.016 0.000 2.364 84 N HA 0.297 5.038 4.740 0.000 0.000 0.264 84 N C 1.041 176.546 175.510 -0.008 0.000 1.263 84 N CA -0.426 52.626 53.050 0.003 0.000 0.959 84 N CB 0.305 38.795 38.487 0.005 0.000 1.204 84 N HN 0.372 nan 8.380 nan 0.000 0.550 85 A N -0.367 122.444 122.820 -0.015 0.000 1.884 85 A HA -0.259 4.061 4.320 0.000 0.000 0.219 85 A C 2.450 180.013 177.584 -0.035 0.000 1.197 85 A CA 2.041 54.062 52.037 -0.026 0.000 0.637 85 A CB -1.546 17.439 19.000 -0.025 0.000 0.827 85 A HN 0.857 nan 8.150 nan 0.000 0.450 86 c N -0.928 117.654 118.600 -0.029 0.000 2.453 86 c HA 0.146 4.716 4.570 0.000 0.000 0.277 86 c C 3.158 177.227 174.090 -0.034 0.000 1.262 86 c CA 1.363 57.668 56.329 -0.039 0.000 1.718 86 c CB -1.361 41.130 42.510 -0.030 0.000 2.031 86 c HN 0.695 nan 8.230 nan 0.000 0.480 87 A N 0.354 123.175 122.820 0.002 0.000 1.930 87 A HA 0.178 4.498 4.320 0.000 0.000 0.217 87 A C 2.473 180.049 177.584 -0.014 0.000 1.175 87 A CA 2.108 54.177 52.037 0.053 0.000 0.627 87 A CB -1.111 17.944 19.000 0.092 0.000 0.815 87 A HN 0.881 nan 8.150 nan 0.000 0.443 88 A N -0.527 122.269 122.820 -0.039 0.000 1.898 88 A HA -0.040 4.280 4.320 0.000 0.000 0.216 88 A C 2.444 179.957 177.584 -0.119 0.000 1.181 88 A CA 2.017 54.009 52.037 -0.075 0.000 0.620 88 A CB -0.783 18.188 19.000 -0.048 0.000 0.819 88 A HN 0.446 nan 8.150 nan 0.000 0.442 89 S N -0.473 115.165 115.700 -0.104 0.000 2.355 89 S HA -0.132 4.338 4.470 0.000 0.000 0.222 89 S C 2.337 176.838 174.600 -0.165 0.000 1.031 89 S CA 1.399 59.528 58.200 -0.118 0.000 0.993 89 S CB -0.388 62.754 63.200 -0.097 0.000 0.859 89 S HN 0.693 nan 8.310 nan 0.000 0.453 90 S N 0.476 116.070 115.700 -0.177 0.000 2.356 90 S HA -0.182 4.288 4.470 0.000 0.000 0.223 90 S C 2.216 176.606 174.600 -0.350 0.000 1.032 90 S CA 1.450 59.519 58.200 -0.218 0.000 1.005 90 S CB -0.894 62.242 63.200 -0.106 0.000 0.867 90 S HN 0.653 nan 8.310 nan 0.000 0.449 91 c N 1.645 119.894 118.600 -0.585 0.000 2.413 91 c HA -0.084 4.486 4.570 0.000 0.000 0.276 91 c C 2.299 176.085 174.090 -0.508 0.000 1.248 91 c CA 1.411 57.138 56.329 -1.004 0.000 1.742 91 c CB -1.671 40.307 42.510 -0.888 0.000 2.017 91 c HN 0.610 nan 8.230 nan 0.000 0.481 92 D N -0.405 119.810 120.400 -0.307 0.000 2.219 92 D HA -0.071 4.569 4.640 0.000 0.000 0.205 92 D C 2.184 178.373 176.300 -0.185 0.000 0.970 92 D CA 1.206 55.085 54.000 -0.203 0.000 0.851 92 D CB -0.367 40.347 40.800 -0.142 0.000 0.943 92 D HN 0.572 nan 8.370 nan 0.000 0.488 93 c N 1.096 119.578 118.600 -0.197 0.000 2.455 93 c HA -0.124 4.446 4.570 0.000 0.000 0.281 93 c C 2.340 176.326 174.090 -0.172 0.000 1.237 93 c CA 0.497 56.719 56.329 -0.179 0.000 1.726 93 c CB -0.645 41.768 42.510 -0.162 0.000 2.068 93 c HN 0.348 nan 8.230 nan 0.000 0.466 94 D N 0.214 120.461 120.400 -0.256 0.000 2.116 94 D HA -0.162 4.478 4.640 0.000 0.000 0.193 94 D C 2.253 178.448 176.300 -0.174 0.000 0.998 94 D CA 1.166 54.907 54.000 -0.431 0.000 0.836 94 D CB -0.628 39.947 40.800 -0.375 0.000 0.951 94 D HN 0.518 nan 8.370 nan 0.000 0.449 95 R N 0.751 121.144 120.500 -0.180 0.000 2.080 95 R HA -0.116 4.224 4.340 0.000 0.000 0.236 95 R C 2.472 178.703 176.300 -0.115 0.000 1.137 95 R CA 1.001 57.031 56.100 -0.116 0.000 0.943 95 R CB -0.535 29.690 30.300 -0.126 0.000 0.846 95 R HN 0.196 nan 8.270 nan 0.000 0.431 96 L N 0.555 121.703 121.223 -0.124 0.000 2.083 96 L HA -0.119 4.221 4.340 0.000 0.000 0.209 96 L C 2.828 179.607 176.870 -0.152 0.000 1.083 96 L CA 1.321 56.094 54.840 -0.111 0.000 0.752 96 L CB -0.535 41.468 42.059 -0.094 0.000 0.899 96 L HN 0.355 nan 8.230 nan 0.000 0.433 97 A N -0.035 122.669 122.820 -0.195 0.000 1.930 97 A HA -0.114 4.206 4.320 0.000 0.000 0.217 97 A C 2.538 179.661 177.584 -0.768 0.000 1.175 97 A CA 1.561 53.368 52.037 -0.384 0.000 0.627 97 A CB -0.630 18.166 19.000 -0.339 0.000 0.815 97 A HN 0.384 nan 8.150 nan 0.000 0.443 98 A N -0.122 122.414 122.820 -0.475 0.000 1.902 98 A HA -0.059 4.261 4.320 0.000 0.000 0.217 98 A C 2.116 179.543 177.584 -0.262 0.000 1.181 98 A CA 1.494 53.263 52.037 -0.447 0.000 0.623 98 A CB -0.541 18.367 19.000 -0.152 0.000 0.818 98 A HN 0.490 nan 8.150 nan 0.000 0.443 99 I N -1.178 119.293 120.570 -0.165 0.000 2.252 99 I HA -0.262 3.908 4.170 0.000 0.000 0.245 99 I C 2.674 178.763 176.117 -0.047 0.000 1.102 99 I CA 1.022 62.278 61.300 -0.073 0.000 1.385 99 I CB -0.370 37.598 38.000 -0.054 0.000 1.064 99 I HN 0.541 nan 8.210 nan 0.000 0.414 100 c N 1.000 119.551 118.600 -0.082 0.000 2.413 100 c HA -0.236 4.334 4.570 0.000 0.000 0.276 100 c C 2.846 177.022 174.090 0.144 0.000 1.236 100 c CA 0.797 57.132 56.329 0.009 0.000 1.735 100 c CB -1.064 41.441 42.510 -0.008 0.000 2.031 100 c HN 0.433 nan 8.230 nan 0.000 0.474 101 F N 1.775 121.663 119.950 -0.102 0.000 2.126 101 F HA -0.069 4.458 4.527 0.000 0.000 0.299 101 F C 2.644 178.418 175.800 -0.044 0.000 1.096 101 F CA 1.229 59.143 58.000 -0.144 0.000 1.255 101 F CB -1.731 37.025 39.000 -0.407 0.000 0.997 101 F HN 0.333 nan 8.300 nan 0.000 0.479 102 A N -0.237 122.681 122.820 0.164 0.000 2.070 102 A HA 0.015 4.335 4.320 0.000 0.000 0.220 102 A C 2.434 180.076 177.584 0.097 0.000 1.159 102 A CA 1.642 53.747 52.037 0.114 0.000 0.656 102 A CB -1.235 17.804 19.000 0.065 0.000 0.800 102 A HN 0.386 nan 8.150 nan 0.000 0.453 103 G N -1.829 107.026 108.800 0.090 0.000 3.126 103 G HA2 0.467 4.427 3.960 0.000 0.000 0.224 103 G HA3 0.467 4.427 3.960 0.000 0.000 0.224 103 G C 0.322 175.269 174.900 0.079 0.000 1.142 103 G CA 0.681 45.825 45.100 0.072 0.000 0.759 103 G HN 0.753 nan 8.290 nan 0.000 0.550 104 A N 0.987 123.866 122.820 0.099 0.000 2.318 104 A HA 0.773 5.093 4.320 0.000 0.000 0.324 104 A C -2.599 175.043 177.584 0.097 0.000 1.170 104 A CA -1.398 50.692 52.037 0.088 0.000 0.810 104 A CB 1.219 20.267 19.000 0.081 0.000 1.198 104 A HN 0.071 nan 8.150 nan 0.000 0.484 105 P HA 0.091 nan 4.420 nan 0.000 0.266 105 P C -1.145 176.239 177.300 0.140 0.000 1.195 105 P CA 0.389 63.559 63.100 0.117 0.000 0.768 105 P CB 0.127 31.885 31.700 0.098 0.000 0.838 106 Y N 2.956 123.286 120.300 0.050 0.000 2.385 106 Y HA 0.324 4.874 4.550 0.000 0.000 0.341 106 Y C -0.058 175.933 175.900 0.152 0.000 0.965 106 Y CA -0.955 57.173 58.100 0.046 0.000 1.180 106 Y CB 0.380 38.814 38.460 -0.042 0.000 1.139 106 Y HN 0.245 nan 8.280 nan 0.000 0.502 107 N N 5.549 124.390 118.700 0.236 0.000 2.462 107 N HA 0.057 4.797 4.740 0.000 0.000 0.242 107 N C 0.418 176.030 175.510 0.170 0.000 1.010 107 N CA 0.028 53.197 53.050 0.198 0.000 0.939 107 N CB 0.605 39.151 38.487 0.098 0.000 1.127 107 N HN 0.785 nan 8.380 nan 0.000 0.509 108 D N 2.589 123.154 120.400 0.274 0.000 2.239 108 D HA -0.216 4.425 4.640 0.000 0.000 0.202 108 D C 0.917 177.272 176.300 0.093 0.000 0.993 108 D CA 1.235 55.380 54.000 0.241 0.000 0.874 108 D CB 0.237 41.124 40.800 0.145 0.000 0.922 108 D HN 0.680 nan 8.370 nan 0.000 0.464 109 N N 0.421 119.131 118.700 0.016 0.000 2.166 109 N HA -0.098 4.642 4.740 0.000 0.000 0.186 109 N C 1.055 176.476 175.510 -0.149 0.000 1.019 109 N CA 0.470 53.494 53.050 -0.043 0.000 0.856 109 N CB 0.071 38.532 38.487 -0.043 0.000 0.993 109 N HN 0.078 nan 8.380 nan 0.000 0.426 110 N N -0.009 118.503 118.700 -0.314 0.000 2.515 110 N HA -0.085 4.655 4.740 0.000 0.000 0.191 110 N C -0.660 174.338 175.510 -0.854 0.000 1.182 110 N CA 0.265 52.922 53.050 -0.654 0.000 0.879 110 N CB -0.146 37.785 38.487 -0.925 0.000 0.984 110 N HN 0.344 nan 8.380 nan 0.000 0.453 111 Y N 1.558 121.548 120.300 -0.517 0.000 2.310 111 Y HA 0.210 4.760 4.550 0.000 0.000 0.326 111 Y C 0.679 176.488 175.900 -0.152 0.000 1.151 111 Y CA -1.016 56.928 58.100 -0.261 0.000 1.195 111 Y CB 0.535 39.008 38.460 0.022 0.000 1.210 111 Y HN 0.049 nan 8.280 nan 0.000 0.483 112 N N 3.543 121.728 118.700 -0.858 0.000 2.705 112 N HA -0.247 4.493 4.740 0.000 0.000 0.255 112 N C -0.846 174.490 175.510 -0.289 0.000 1.008 112 N CA 1.137 53.831 53.050 -0.593 0.000 0.742 112 N CB -1.247 36.889 38.487 -0.584 0.000 0.906 112 N HN 0.715 nan 8.380 nan 0.000 0.541 113 I N -3.526 116.890 120.570 -0.257 0.000 2.886 113 I HA 0.337 4.507 4.170 0.000 0.000 0.299 113 I C 0.631 176.663 176.117 -0.141 0.000 1.044 113 I CA -0.700 60.494 61.300 -0.177 0.000 1.310 113 I CB 0.624 38.514 38.000 -0.182 0.000 1.441 113 I HN 0.016 nan 8.210 nan 0.000 0.578 114 D N 3.792 124.129 120.400 -0.105 0.000 2.348 114 D HA 0.146 4.787 4.640 0.000 0.000 0.259 114 D C 0.868 177.118 176.300 -0.084 0.000 1.296 114 D CA 0.133 54.084 54.000 -0.083 0.000 0.931 114 D CB 0.638 41.400 40.800 -0.064 0.000 1.067 114 D HN 0.615 nan 8.370 nan 0.000 0.503 115 L N 3.676 124.847 121.223 -0.087 0.000 2.056 115 L HA -0.122 4.218 4.340 0.000 0.000 0.207 115 L C 2.479 179.307 176.870 -0.070 0.000 1.078 115 L CA 0.805 55.592 54.840 -0.088 0.000 0.749 115 L CB -0.337 41.669 42.059 -0.090 0.000 0.901 115 L HN 0.405 nan 8.230 nan 0.000 0.433 116 K N 0.838 121.204 120.400 -0.056 0.000 2.032 116 K HA -0.210 4.110 4.320 0.000 0.000 0.209 116 K C 1.990 178.565 176.600 -0.041 0.000 1.048 116 K CA 1.732 57.993 56.287 -0.043 0.000 0.927 116 K CB -0.072 32.407 32.500 -0.034 0.000 0.712 116 K HN 0.275 nan 8.250 nan 0.000 0.441 117 A N 0.505 123.299 122.820 -0.043 0.000 2.081 117 A HA 0.073 4.393 4.320 0.000 0.000 0.214 117 A C 1.773 179.333 177.584 -0.040 0.000 1.158 117 A CA 0.379 52.394 52.037 -0.037 0.000 0.724 117 A CB 0.033 19.012 19.000 -0.035 0.000 0.826 117 A HN 0.220 nan 8.150 nan 0.000 0.463 118 R N -1.614 118.855 120.500 -0.052 0.000 2.335 118 R HA 0.129 4.469 4.340 0.000 0.000 0.210 118 R C 0.273 176.540 176.300 -0.056 0.000 0.892 118 R CA 0.683 56.751 56.100 -0.053 0.000 1.048 118 R CB 0.224 30.485 30.300 -0.066 0.000 1.067 118 R HN 0.542 nan 8.270 nan 0.000 0.524 119 c N 0.157 118.716 118.600 -0.067 0.000 3.385 119 c HA 0.266 4.837 4.570 0.000 0.000 0.288 119 c C 0.579 174.633 174.090 -0.060 0.000 1.429 119 c CA -0.850 55.429 56.329 -0.082 0.000 1.778 119 c CB -1.132 41.294 42.510 -0.140 0.000 2.503 119 c HN 0.378 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 53.033 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