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_B DATA FIRST_RESID 1 DATA SEQUENCE NIKQFNNMIE cTVPAXRSWW DFADYGcYcG SXGSGSPTDD LDRccQTHDN DATA SEQUENCE cYGAGGGSTG cAPKSRTYTY QcSQGTLTcS GENSAcAATT cDcDRLAAIc DATA SEQUENCE FAGAPYNDTN YNIDLKSRcQ 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 0.000 175.470 175.510 -0.066 0.000 1.280 1 N CA 0.000 52.932 53.050 -0.197 0.000 0.885 1 N CB 0.000 38.370 38.487 -0.195 0.000 1.341 2 I N -1.005 119.554 120.570 -0.018 0.000 2.361 2 I HA -0.119 4.051 4.170 0.000 0.000 0.251 2 I C 1.220 177.291 176.117 -0.077 0.000 1.133 2 I CA 1.576 62.904 61.300 0.046 0.000 1.413 2 I CB -0.090 37.903 38.000 -0.012 0.000 1.073 2 I HN 0.480 nan 8.210 nan 0.000 0.424 3 K N 1.159 121.482 120.400 -0.128 0.000 2.057 3 K HA -0.159 4.161 4.320 0.000 0.000 0.207 3 K C 2.150 178.687 176.600 -0.105 0.000 1.049 3 K CA 1.720 57.918 56.287 -0.148 0.000 0.931 3 K CB -0.367 32.069 32.500 -0.107 0.000 0.714 3 K HN 0.543 nan 8.250 nan 0.000 0.440 4 Q N -1.275 118.459 119.800 -0.109 0.000 2.172 4 Q HA -0.078 4.262 4.340 0.000 0.000 0.200 4 Q C 1.798 177.771 176.000 -0.045 0.000 0.964 4 Q CA 0.987 56.718 55.803 -0.121 0.000 0.855 4 Q CB -0.154 28.337 28.738 -0.411 0.000 0.918 4 Q HN 0.244 nan 8.270 nan 0.000 0.444 5 F N 2.073 121.957 119.950 -0.110 0.000 2.146 5 F HA -0.109 4.418 4.527 0.000 0.000 0.298 5 F C 1.540 177.281 175.800 -0.098 0.000 1.096 5 F CA 1.268 59.222 58.000 -0.075 0.000 1.275 5 F CB -0.401 38.603 39.000 0.006 0.000 1.008 5 F HN 0.044 nan 8.300 nan 0.000 0.480 6 N N 0.286 118.823 118.700 -0.271 0.000 2.061 6 N HA -0.256 4.485 4.740 0.000 0.000 0.193 6 N C 1.426 176.835 175.510 -0.167 0.000 1.030 6 N CA 1.418 54.226 53.050 -0.403 0.000 0.856 6 N CB -0.349 37.760 38.487 -0.630 0.000 1.023 6 N HN 0.373 nan 8.380 nan 0.000 0.424 7 N N 1.029 119.687 118.700 -0.071 0.000 2.216 7 N HA -0.036 4.704 4.740 0.000 0.000 0.183 7 N C 1.807 177.356 175.510 0.064 0.000 1.017 7 N CA 0.696 53.777 53.050 0.051 0.000 0.861 7 N CB -0.144 38.429 38.487 0.143 0.000 0.986 7 N HN 0.316 nan 8.380 nan 0.000 0.428 8 M N 0.813 120.411 119.600 -0.004 0.000 2.082 8 M HA -0.153 4.328 4.480 0.000 0.000 0.258 8 M C 2.078 178.361 176.300 -0.028 0.000 1.069 8 M CA 1.405 56.711 55.300 0.011 0.000 1.102 8 M CB -0.415 32.169 32.600 -0.026 0.000 1.336 8 M HN 0.069 nan 8.290 nan 0.000 0.404 9 I N -0.158 120.318 120.570 -0.157 0.000 2.145 9 I HA -0.343 3.827 4.170 0.000 0.000 0.244 9 I C 2.282 178.424 176.117 0.043 0.000 1.075 9 I CA 1.630 62.866 61.300 -0.106 0.000 1.332 9 I CB -0.496 37.411 38.000 -0.155 0.000 1.033 9 I HN 0.381 nan 8.210 nan 0.000 0.410 10 E N -0.317 119.926 120.200 0.071 0.000 2.204 10 E HA -0.245 4.105 4.350 0.000 0.000 0.194 10 E C 2.276 178.926 176.600 0.083 0.000 0.989 10 E CA 0.994 57.454 56.400 0.100 0.000 0.824 10 E CB -0.083 29.684 29.700 0.110 0.000 0.756 10 E HN 0.594 nan 8.360 nan 0.000 0.477 11 c N 0.496 119.145 118.600 0.082 0.000 2.432 11 c HA -0.136 4.435 4.570 0.000 0.000 0.277 11 c C 3.040 177.167 174.090 0.061 0.000 1.249 11 c CA 2.011 58.388 56.329 0.080 0.000 1.725 11 c CB -1.014 41.561 42.510 0.107 0.000 2.028 11 c HN 0.617 nan 8.230 nan 0.000 0.477 12 T N -2.191 112.395 114.554 0.054 0.000 3.054 12 T HA 0.113 4.463 4.350 0.000 0.000 0.259 12 T C 0.570 175.309 174.700 0.065 0.000 1.092 12 T CA 1.046 63.174 62.100 0.047 0.000 1.121 12 T CB -0.131 68.752 68.868 0.026 0.000 0.912 12 T HN 0.276 nan 8.240 nan 0.000 0.489 13 V N 2.563 122.529 119.914 0.087 0.000 2.405 13 V HA 0.326 4.446 4.120 0.000 0.000 0.253 13 V C -2.096 174.052 176.094 0.090 0.000 0.963 13 V CA -1.452 60.912 62.300 0.106 0.000 1.003 13 V CB 1.151 33.087 31.823 0.189 0.000 1.251 13 V HN 0.119 nan 8.190 nan 0.000 0.520 14 P HA -0.088 nan 4.420 nan 0.000 0.218 14 P C 1.088 178.407 177.300 0.032 0.000 1.148 14 P CA 1.437 64.568 63.100 0.052 0.000 0.822 14 P CB 0.347 32.071 31.700 0.041 0.000 0.784 18 S N -0.374 115.332 115.700 0.011 0.000 2.638 18 S HA 0.375 4.845 4.470 0.000 0.000 0.302 18 S C 0.933 175.634 174.600 0.169 0.000 1.096 18 S CA -0.929 57.348 58.200 0.130 0.000 0.953 18 S CB 0.938 64.217 63.200 0.131 0.000 1.107 18 S HN 0.901 nan 8.310 nan 0.000 0.503 19 W N -0.013 121.349 121.300 0.104 0.000 2.364 19 W HA -0.095 4.565 4.660 0.000 0.000 0.281 19 W C 0.802 177.383 176.519 0.103 0.000 1.219 19 W CA 0.553 57.961 57.345 0.106 0.000 1.220 19 W CB -1.330 28.046 29.460 -0.141 0.000 1.127 19 W HN 0.809 nan 8.180 nan 0.000 0.556 20 W N 1.967 122.729 121.300 -0.898 0.000 2.364 20 W HA -0.185 4.475 4.660 0.000 0.000 0.281 20 W C 2.032 178.323 176.519 -0.381 0.000 1.219 20 W CA 1.541 58.334 57.345 -0.920 0.000 1.220 20 W CB -0.535 28.446 29.460 -0.798 0.000 1.127 20 W HN -0.140 nan 8.180 nan 0.000 0.556 21 D N -0.888 119.393 120.400 -0.200 0.000 2.310 21 D HA -0.109 4.531 4.640 0.000 0.000 0.212 21 D C 1.219 177.377 176.300 -0.236 0.000 0.965 21 D CA 1.158 54.958 54.000 -0.333 0.000 0.879 21 D CB -0.296 40.054 40.800 -0.751 0.000 0.921 21 D HN 0.229 nan 8.370 nan 0.000 0.510 22 F N 0.157 120.178 119.950 0.119 0.000 2.704 22 F HA 0.318 4.846 4.527 0.000 0.000 0.304 22 F C 2.170 178.062 175.800 0.153 0.000 1.094 22 F CA -0.370 57.655 58.000 0.041 0.000 1.275 22 F CB -0.224 38.638 39.000 -0.230 0.000 1.073 22 F HN -0.161 nan 8.300 nan 0.000 0.586 23 A N -0.538 122.434 122.820 0.255 0.000 1.933 23 A HA -0.182 4.138 4.320 0.000 0.000 0.218 23 A C 0.744 178.476 177.584 0.246 0.000 1.175 23 A CA 2.039 54.212 52.037 0.226 0.000 0.628 23 A CB -0.432 18.548 19.000 -0.033 0.000 0.814 23 A HN 0.248 nan 8.150 nan 0.000 0.444 24 D N -2.185 118.358 120.400 0.238 0.000 2.772 24 D HA 0.348 4.989 4.640 0.000 0.000 0.326 24 D C -1.418 174.899 176.300 0.028 0.000 1.207 24 D CA -0.354 53.688 54.000 0.070 0.000 0.777 24 D CB -0.042 40.701 40.800 -0.096 0.000 1.169 24 D HN 0.228 nan 8.370 nan 0.000 0.506 25 Y N 1.156 121.483 120.300 0.045 0.000 2.376 25 Y HA 0.545 5.095 4.550 0.000 0.000 0.340 25 Y C 0.869 176.783 175.900 0.024 0.000 0.965 25 Y CA 0.450 58.563 58.100 0.023 0.000 1.078 25 Y CB 1.368 39.844 38.460 0.026 0.000 1.193 25 Y HN 0.364 nan 8.280 nan 0.000 0.452 26 G N 2.720 111.317 108.800 -0.338 0.000 2.564 26 G HA2 -0.314 3.646 3.960 0.000 0.000 0.273 26 G HA3 -0.314 3.646 3.960 0.000 0.000 0.273 26 G C 0.244 175.144 174.900 0.001 0.000 1.242 26 G CA -0.014 45.014 45.100 -0.121 0.000 0.951 26 G HN 0.913 nan 8.290 nan 0.000 0.564 27 c N -0.226 118.430 118.600 0.093 0.000 2.688 27 c HA 0.643 5.213 4.570 0.000 0.000 0.297 27 c C 1.158 175.129 174.090 -0.198 0.000 1.308 27 c CA 0.719 57.011 56.329 -0.061 0.000 1.726 27 c CB -1.759 40.674 42.510 -0.128 0.000 1.982 27 c HN 0.501 nan 8.230 nan 0.000 0.604 28 Y N -2.737 117.627 120.300 0.106 0.000 3.189 28 Y HA 0.139 4.689 4.550 0.000 0.000 0.213 28 Y C 1.636 177.639 175.900 0.172 0.000 1.032 28 Y CA -0.337 57.839 58.100 0.126 0.000 1.482 28 Y CB -0.446 38.092 38.460 0.129 0.000 1.460 28 Y HN -0.023 nan 8.280 nan 0.000 0.398 29 c N 3.091 121.932 118.600 0.401 0.000 2.346 29 c HA 0.328 4.898 4.570 0.000 0.000 0.417 29 c C 1.564 175.838 174.090 0.306 0.000 1.434 29 c CA 1.506 58.049 56.329 0.356 0.000 1.404 29 c CB -1.879 40.833 42.510 0.336 0.000 2.522 29 c HN 0.946 nan 8.230 nan 0.000 0.625 30 G N 1.217 110.194 108.800 0.295 0.000 3.876 30 G HA2 0.074 4.034 3.960 0.000 0.000 0.203 30 G HA3 0.074 4.034 3.960 0.000 0.000 0.203 30 G C 0.007 175.029 174.900 0.203 0.000 1.162 30 G CA 0.514 45.761 45.100 0.245 0.000 0.903 30 G HN 0.762 nan 8.290 nan 0.000 0.390 34 S N 0.963 116.278 115.700 -0.641 0.000 2.751 34 S HA 0.715 5.185 4.470 0.000 0.000 0.289 34 S C 0.411 174.714 174.600 -0.495 0.000 0.965 34 S CA 0.871 58.835 58.200 -0.394 0.000 0.855 34 S CB 0.631 63.705 63.200 -0.210 0.000 1.068 34 S HN 3.124 nan 8.310 nan 0.000 0.462 35 G N 2.318 111.016 108.800 -0.170 0.000 2.584 35 G HA2 0.075 4.035 3.960 0.000 0.000 0.229 35 G HA3 0.075 4.035 3.960 0.000 0.000 0.229 35 G C -0.021 174.942 174.900 0.105 0.000 1.320 35 G CA 0.154 45.218 45.100 -0.059 0.000 0.891 35 G HN 2.092 nan 8.290 nan 0.000 0.573 36 S N 1.438 117.202 115.700 0.108 0.000 2.438 36 S HA 0.660 5.131 4.470 0.000 0.000 0.293 36 S C -1.884 172.856 174.600 0.232 0.000 1.141 36 S CA -0.696 57.604 58.200 0.167 0.000 1.080 36 S CB 0.989 64.241 63.200 0.087 0.000 0.978 36 S HN 0.582 nan 8.310 nan 0.000 0.479 37 P HA 0.045 nan 4.420 nan 0.000 0.266 37 P C 0.458 177.850 177.300 0.153 0.000 1.186 37 P CA 0.183 63.425 63.100 0.237 0.000 0.767 37 P CB 0.446 32.198 31.700 0.086 0.000 0.820 38 T N -0.134 114.510 114.554 0.151 0.000 3.031 38 T HA 0.052 4.402 4.350 0.000 0.000 0.254 38 T C 0.187 174.942 174.700 0.092 0.000 1.060 38 T CA 1.040 63.194 62.100 0.090 0.000 1.135 38 T CB -0.206 68.684 68.868 0.037 0.000 0.896 38 T HN 0.685 nan 8.240 nan 0.000 0.472 39 D N -1.153 119.324 120.400 0.129 0.000 2.970 39 D HA 0.208 4.848 4.640 0.000 0.000 0.344 39 D C -0.020 176.347 176.300 0.111 0.000 1.365 39 D CA -0.623 53.447 54.000 0.116 0.000 0.910 39 D CB -0.050 40.835 40.800 0.142 0.000 1.445 39 D HN -0.242 nan 8.370 nan 0.000 0.532 40 D N -0.630 119.826 120.400 0.093 0.000 2.092 40 D HA -0.122 4.518 4.640 0.000 0.000 0.193 40 D C 1.969 178.325 176.300 0.093 0.000 0.994 40 D CA 1.101 55.147 54.000 0.076 0.000 0.828 40 D CB 0.039 40.879 40.800 0.067 0.000 0.963 40 D HN 0.182 nan 8.370 nan 0.000 0.450 41 L N 1.849 123.129 121.223 0.094 0.000 1.990 41 L HA -0.211 4.129 4.340 0.000 0.000 0.213 41 L C 1.775 178.714 176.870 0.115 0.000 1.072 41 L CA 1.929 56.796 54.840 0.045 0.000 0.755 41 L CB -0.817 41.110 42.059 -0.220 0.000 0.889 41 L HN -0.143 nan 8.230 nan 0.000 0.432 42 D N -1.276 119.259 120.400 0.226 0.000 2.354 42 D HA -0.196 4.444 4.640 0.000 0.000 0.216 42 D C 2.269 178.652 176.300 0.138 0.000 0.970 42 D CA 0.739 54.911 54.000 0.287 0.000 0.905 42 D CB 0.113 41.111 40.800 0.332 0.000 0.903 42 D HN 0.266 nan 8.370 nan 0.000 0.508 43 R N -1.198 119.353 120.500 0.084 0.000 2.090 43 R HA 0.119 4.459 4.340 0.000 0.000 0.219 43 R C 2.401 178.704 176.300 0.005 0.000 1.100 43 R CA 0.643 56.736 56.100 -0.011 0.000 0.991 43 R CB -0.470 29.831 30.300 0.003 0.000 0.893 43 R HN 0.161 nan 8.270 nan 0.000 0.443 44 c N -0.224 118.432 118.600 0.093 0.000 2.391 44 c HA -0.227 4.343 4.570 0.000 0.000 0.276 44 c C 2.668 176.835 174.090 0.127 0.000 1.217 44 c CA 0.800 57.188 56.329 0.098 0.000 1.766 44 c CB -0.994 41.673 42.510 0.262 0.000 2.046 44 c HN 0.657 nan 8.230 nan 0.000 0.475 45 c N -0.619 118.142 118.600 0.269 0.000 2.450 45 c HA -0.115 4.455 4.570 0.000 0.000 0.279 45 c C 2.697 176.829 174.090 0.069 0.000 1.335 45 c CA 0.995 57.492 56.329 0.281 0.000 1.749 45 c CB -1.537 41.186 42.510 0.355 0.000 1.963 45 c HN 0.706 nan 8.230 nan 0.000 0.501 46 Q N 1.092 120.800 119.800 -0.153 0.000 2.020 46 Q HA -0.234 4.106 4.340 0.000 0.000 0.202 46 Q C 2.299 178.189 176.000 -0.183 0.000 0.982 46 Q CA 2.595 58.162 55.803 -0.393 0.000 0.838 46 Q CB -0.308 28.046 28.738 -0.639 0.000 0.899 46 Q HN 0.721 nan 8.270 nan 0.000 0.423 47 T N -1.866 112.611 114.554 -0.128 0.000 2.995 47 T HA -0.188 4.163 4.350 0.000 0.000 0.269 47 T C 1.722 176.359 174.700 -0.105 0.000 1.091 47 T CA 1.263 63.302 62.100 -0.103 0.000 1.128 47 T CB -0.464 68.352 68.868 -0.088 0.000 0.891 47 T HN 0.501 nan 8.240 nan 0.000 0.492 48 H N 1.089 120.031 119.070 -0.213 0.000 2.321 48 H HA -0.096 4.460 4.556 0.000 0.000 0.300 48 H C 1.587 176.684 175.328 -0.385 0.000 1.087 48 H CA 1.807 57.644 56.048 -0.352 0.000 1.319 48 H CB -0.113 29.421 29.762 -0.380 0.000 1.379 48 H HN 0.386 nan 8.280 nan 0.000 0.501 49 D N 0.510 120.708 120.400 -0.337 0.000 2.117 49 D HA -0.152 4.488 4.640 0.000 0.000 0.197 49 D C 1.956 178.159 176.300 -0.162 0.000 0.987 49 D CA 0.658 54.493 54.000 -0.274 0.000 0.829 49 D CB -0.408 40.372 40.800 -0.032 0.000 0.961 49 D HN 0.413 nan 8.370 nan 0.000 0.460 50 N N 0.603 119.231 118.700 -0.120 0.000 2.069 50 N HA -0.142 4.598 4.740 0.000 0.000 0.191 50 N C 2.023 177.488 175.510 -0.074 0.000 1.031 50 N CA 0.555 53.562 53.050 -0.072 0.000 0.852 50 N CB -0.878 37.569 38.487 -0.066 0.000 1.018 50 N HN 0.228 nan 8.380 nan 0.000 0.423 51 c N 0.708 119.234 118.600 -0.124 0.000 2.413 51 c HA -0.163 4.408 4.570 0.000 0.000 0.276 51 c C 2.514 176.601 174.090 -0.005 0.000 1.236 51 c CA 0.474 56.749 56.329 -0.090 0.000 1.735 51 c CB -1.444 40.985 42.510 -0.135 0.000 2.031 51 c HN 0.381 nan 8.230 nan 0.000 0.474 52 Y N 1.264 121.414 120.300 -0.250 0.000 2.165 52 Y HA -0.026 4.524 4.550 0.000 0.000 0.286 52 Y C 2.732 178.551 175.900 -0.136 0.000 1.155 52 Y CA 1.474 59.439 58.100 -0.225 0.000 1.164 52 Y CB -1.551 36.725 38.460 -0.306 0.000 0.978 52 Y HN 0.445 nan 8.280 nan 0.000 0.513 53 G N -0.788 108.045 108.800 0.055 0.000 2.450 53 G HA2 -0.191 3.769 3.960 0.000 0.000 0.220 53 G HA3 -0.191 3.769 3.960 0.000 0.000 0.220 53 G C 1.913 176.814 174.900 0.000 0.000 1.130 53 G CA 1.102 46.212 45.100 0.016 0.000 0.760 53 G HN 0.472 nan 8.290 nan 0.000 0.557 54 A N 0.623 123.442 122.820 -0.002 0.000 1.929 54 A HA 0.279 4.599 4.320 0.000 0.000 0.216 54 A C 2.648 180.225 177.584 -0.012 0.000 1.176 54 A CA 1.789 53.820 52.037 -0.010 0.000 0.628 54 A CB -0.734 18.257 19.000 -0.015 0.000 0.816 54 A HN 0.459 nan 8.150 nan 0.000 0.444 55 G N -0.570 108.226 108.800 -0.008 0.000 2.421 55 G HA2 0.113 4.073 3.960 0.000 0.000 0.217 55 G HA3 0.113 4.073 3.960 0.000 0.000 0.217 55 G C 1.433 176.306 174.900 -0.045 0.000 1.143 55 G CA 1.070 46.156 45.100 -0.024 0.000 0.784 55 G HN 0.651 nan 8.290 nan 0.000 0.541 56 G N 0.819 109.590 108.800 -0.048 0.000 2.448 56 G HA2 0.067 4.027 3.960 0.000 0.000 0.219 56 G HA3 0.067 4.027 3.960 0.000 0.000 0.219 56 G C 1.662 176.540 174.900 -0.037 0.000 1.127 56 G CA 1.159 46.226 45.100 -0.055 0.000 0.766 56 G HN 0.530 nan 8.290 nan 0.000 0.552 57 G N -0.125 108.659 108.800 -0.027 0.000 2.509 57 G HA2 0.039 4.000 3.960 0.000 0.000 0.218 57 G HA3 0.039 4.000 3.960 0.000 0.000 0.218 57 G C 0.995 175.882 174.900 -0.021 0.000 1.124 57 G CA 0.761 45.849 45.100 -0.021 0.000 0.776 57 G HN 0.483 nan 8.290 nan 0.000 0.547 58 S N 1.374 117.059 115.700 -0.026 0.000 2.455 58 S HA 0.345 4.815 4.470 0.000 0.000 0.278 58 S C 0.689 175.273 174.600 -0.026 0.000 1.216 58 S CA -0.543 57.643 58.200 -0.024 0.000 1.055 58 S CB -0.217 62.968 63.200 -0.025 0.000 0.939 58 S HN 0.293 nan 8.310 nan 0.000 0.494 59 T N 4.549 119.090 114.554 -0.021 0.000 2.828 59 T HA 0.169 4.519 4.350 0.000 0.000 0.282 59 T C 1.598 176.283 174.700 -0.024 0.000 1.031 59 T CA 0.883 62.971 62.100 -0.020 0.000 1.136 59 T CB -0.334 68.525 68.868 -0.016 0.000 1.057 59 T HN 1.417 nan 8.240 nan 0.000 0.499 60 G N 1.337 110.122 108.800 -0.026 0.000 2.200 60 G HA2 -0.323 3.637 3.960 0.000 0.000 0.268 60 G HA3 -0.323 3.637 3.960 0.000 0.000 0.268 60 G C 0.540 175.417 174.900 -0.038 0.000 0.986 60 G CA 0.232 45.315 45.100 -0.029 0.000 0.677 60 G HN 1.037 nan 8.290 nan 0.000 0.532 61 c N 1.465 120.038 118.600 -0.045 0.000 2.373 61 c HA 0.745 5.315 4.570 0.000 0.000 0.354 61 c C 0.917 174.953 174.090 -0.092 0.000 1.249 61 c CA 0.182 56.474 56.329 -0.062 0.000 1.784 61 c CB -0.498 41.977 42.510 -0.058 0.000 2.408 61 c HN 1.220 nan 8.230 nan 0.000 0.542 62 A N 8.421 131.175 122.820 -0.109 0.000 2.536 62 A HA 0.547 4.867 4.320 0.000 0.000 0.329 62 A C -1.606 175.846 177.584 -0.221 0.000 1.321 62 A CA -1.018 50.931 52.037 -0.147 0.000 0.804 62 A CB 0.478 19.414 19.000 -0.107 0.000 1.126 62 A HN 0.677 nan 8.150 nan 0.000 0.480 63 P HA -0.255 nan 4.420 nan 0.000 0.216 63 P C 1.048 178.068 177.300 -0.468 0.000 1.167 63 P CA 1.654 64.368 63.100 -0.643 0.000 0.933 63 P CB 0.206 30.998 31.700 -1.513 0.000 0.793 64 K N -1.180 118.979 120.400 -0.402 0.000 2.360 64 K HA -0.046 4.274 4.320 0.000 0.000 0.201 64 K C 2.192 178.710 176.600 -0.137 0.000 1.046 64 K CA 1.361 57.538 56.287 -0.184 0.000 0.940 64 K CB -0.698 31.738 32.500 -0.106 0.000 0.748 64 K HN 0.067 nan 8.250 nan 0.000 0.465 65 S N -0.755 114.857 115.700 -0.147 0.000 2.554 65 S HA 0.154 4.624 4.470 0.000 0.000 0.227 65 S C 0.204 174.734 174.600 -0.116 0.000 1.050 65 S CA -0.400 57.731 58.200 -0.114 0.000 0.927 65 S CB 0.266 63.413 63.200 -0.089 0.000 0.859 65 S HN 0.010 nan 8.310 nan 0.000 0.494 66 R N 3.117 123.545 120.500 -0.119 0.000 2.351 66 R HA 0.175 4.515 4.340 0.000 0.000 0.318 66 R C -0.820 175.399 176.300 -0.134 0.000 1.055 66 R CA 0.421 56.468 56.100 -0.088 0.000 0.968 66 R CB -0.028 30.242 30.300 -0.049 0.000 0.974 66 R HN 0.190 nan 8.270 nan 0.000 0.439 67 T N 6.769 121.242 114.554 -0.135 0.000 2.729 67 T HA 0.247 4.597 4.350 0.000 0.000 0.296 67 T C -0.265 174.363 174.700 -0.120 0.000 0.928 67 T CA -0.108 61.860 62.100 -0.220 0.000 1.045 67 T CB 0.035 68.824 68.868 -0.131 0.000 0.902 67 T HN 0.379 nan 8.240 nan 0.000 0.500 68 Y N 0.310 120.633 120.300 0.039 0.000 2.618 68 Y HA 0.774 5.324 4.550 0.000 0.000 0.326 68 Y C 0.191 176.171 175.900 0.132 0.000 1.168 68 Y CA -1.776 56.361 58.100 0.061 0.000 1.269 68 Y CB 0.215 38.700 38.460 0.042 0.000 1.388 68 Y HN 0.286 nan 8.280 nan 0.000 0.528 69 T N 2.768 117.579 114.554 0.428 0.000 2.770 69 T HA 0.440 4.790 4.350 0.000 0.000 0.297 69 T C -1.404 173.517 174.700 0.370 0.000 0.997 69 T CA -0.422 61.866 62.100 0.313 0.000 0.949 69 T CB -0.606 68.352 68.868 0.150 0.000 0.941 69 T HN 0.640 nan 8.240 nan 0.000 0.457 70 Y N 1.318 121.743 120.300 0.207 0.000 2.665 70 Y HA 0.814 5.364 4.550 0.000 0.000 0.336 70 Y C -0.818 175.135 175.900 0.089 0.000 1.085 70 Y CA -1.653 56.522 58.100 0.125 0.000 1.096 70 Y CB 1.534 40.085 38.460 0.152 0.000 1.301 70 Y HN 0.467 nan 8.280 nan 0.000 0.493 71 Q N 0.802 120.520 119.800 -0.137 0.000 2.340 71 Q HA 0.581 4.921 4.340 0.000 0.000 0.276 71 Q C -2.082 173.880 176.000 -0.063 0.000 1.048 71 Q CA -0.854 54.804 55.803 -0.242 0.000 0.832 71 Q CB 2.680 31.356 28.738 -0.104 0.000 1.373 71 Q HN 1.108 nan 8.270 nan 0.000 0.409 72 c N 1.946 120.498 118.600 -0.080 0.000 2.345 72 c HA 0.846 5.416 4.570 0.000 0.000 0.323 72 c C -0.741 173.352 174.090 0.005 0.000 1.276 72 c CA -0.135 56.214 56.329 0.034 0.000 1.543 72 c CB 0.784 43.347 42.510 0.088 0.000 2.211 72 c HN 0.691 nan 8.230 nan 0.000 0.493 73 S N 4.704 120.414 115.700 0.017 0.000 2.746 73 S HA 0.364 4.835 4.470 0.000 0.000 0.273 73 S C -0.441 174.168 174.600 0.015 0.000 1.172 73 S CA -0.049 58.156 58.200 0.008 0.000 1.116 73 S CB 0.382 63.583 63.200 0.001 0.000 1.057 73 S HN 1.112 nan 8.310 nan 0.000 0.483 74 Q N 3.211 123.021 119.800 0.017 0.000 2.447 74 Q HA -0.227 4.113 4.340 0.000 0.000 0.348 74 Q C 0.889 176.902 176.000 0.022 0.000 1.421 74 Q CA 1.234 57.047 55.803 0.018 0.000 0.978 74 Q CB -1.532 27.213 28.738 0.013 0.000 1.191 74 Q HN 1.825 nan 8.270 nan 0.000 0.371 75 G N 0.010 108.829 108.800 0.030 0.000 2.212 75 G HA2 -0.373 3.587 3.960 0.000 0.000 0.266 75 G HA3 -0.373 3.587 3.960 0.000 0.000 0.266 75 G C 0.067 174.985 174.900 0.030 0.000 0.978 75 G CA 0.853 45.972 45.100 0.032 0.000 0.632 75 G HN 1.158 nan 8.290 nan 0.000 0.537 76 T N 0.363 114.934 114.554 0.028 0.000 2.779 76 T HA 0.692 5.042 4.350 0.000 0.000 0.280 76 T C 0.182 174.905 174.700 0.039 0.000 0.987 76 T CA -0.812 61.303 62.100 0.025 0.000 0.966 76 T CB 1.126 70.003 68.868 0.015 0.000 0.933 76 T HN 0.459 nan 8.240 nan 0.000 0.442 77 L N 3.909 125.158 121.223 0.043 0.000 2.379 77 L HA 0.649 4.989 4.340 0.000 0.000 0.269 77 L C 0.172 177.074 176.870 0.053 0.000 1.084 77 L CA -0.762 54.124 54.840 0.076 0.000 0.802 77 L CB 1.903 44.010 42.059 0.080 0.000 1.175 77 L HN 0.760 nan 8.230 nan 0.000 0.448 78 T N 0.379 114.981 114.554 0.079 0.000 3.071 78 T HA 0.273 4.624 4.350 0.000 0.000 0.311 78 T C -0.798 173.945 174.700 0.072 0.000 1.042 78 T CA -0.471 61.657 62.100 0.046 0.000 1.028 78 T CB 1.122 70.006 68.868 0.026 0.000 1.068 78 T HN 0.468 nan 8.240 nan 0.000 0.451 79 c N 2.841 121.458 118.600 0.029 0.000 2.388 79 c HA 0.679 5.250 4.570 0.000 0.000 0.362 79 c C 1.300 175.408 174.090 0.031 0.000 1.266 79 c CA -0.547 55.797 56.329 0.025 0.000 2.028 79 c CB 0.242 42.714 42.510 -0.064 0.000 2.440 79 c HN 0.937 nan 8.230 nan 0.000 0.547 80 S N 1.469 117.203 115.700 0.057 0.000 2.645 80 S HA 0.391 4.861 4.470 0.000 0.000 0.266 80 S C 1.403 176.020 174.600 0.030 0.000 1.258 80 S CA 0.067 58.290 58.200 0.039 0.000 0.990 80 S CB 1.166 64.394 63.200 0.046 0.000 0.967 80 S HN 1.008 nan 8.310 nan 0.000 0.556 81 G N 0.760 109.572 108.800 0.020 0.000 2.403 81 G HA2 -0.150 3.811 3.960 0.000 0.000 0.216 81 G HA3 -0.150 3.811 3.960 0.000 0.000 0.216 81 G C 0.942 175.854 174.900 0.020 0.000 1.154 81 G CA 0.726 45.835 45.100 0.015 0.000 0.784 81 G HN 0.841 nan 8.290 nan 0.000 0.538 82 E N 1.158 121.373 120.200 0.025 0.000 2.533 82 E HA -0.025 4.325 4.350 0.000 0.000 0.203 82 E C 0.307 176.928 176.600 0.035 0.000 1.101 82 E CA -0.050 56.366 56.400 0.026 0.000 0.894 82 E CB -0.373 29.342 29.700 0.025 0.000 0.843 82 E HN 0.195 nan 8.360 nan 0.000 0.552 83 N N 1.659 120.384 118.700 0.042 0.000 2.488 83 N HA 0.028 4.768 4.740 0.000 0.000 0.274 83 N C -0.346 175.184 175.510 0.034 0.000 1.111 83 N CA 0.249 53.331 53.050 0.054 0.000 0.974 83 N CB 1.426 39.953 38.487 0.067 0.000 1.089 83 N HN 0.355 nan 8.380 nan 0.000 0.465 84 S N 0.877 116.597 115.700 0.034 0.000 2.589 84 S HA 0.192 4.662 4.470 0.000 0.000 0.265 84 S C 1.515 176.124 174.600 0.014 0.000 1.342 84 S CA -0.147 58.065 58.200 0.019 0.000 1.005 84 S CB 0.850 64.059 63.200 0.015 0.000 0.909 84 S HN 0.588 nan 8.310 nan 0.000 0.555 85 A N 0.841 123.664 122.820 0.005 0.000 1.971 85 A HA -0.196 4.124 4.320 0.000 0.000 0.222 85 A C 2.515 180.097 177.584 -0.003 0.000 1.182 85 A CA 2.076 54.112 52.037 -0.002 0.000 0.649 85 A CB -1.710 17.287 19.000 -0.005 0.000 0.818 85 A HN 1.170 nan 8.150 nan 0.000 0.458 86 c N -1.210 117.389 118.600 -0.001 0.000 2.476 86 c HA 0.246 4.817 4.570 0.000 0.000 0.278 86 c C 3.137 177.236 174.090 0.014 0.000 1.274 86 c CA 1.093 57.419 56.329 -0.005 0.000 1.713 86 c CB -1.329 41.174 42.510 -0.013 0.000 2.039 86 c HN 0.709 nan 8.230 nan 0.000 0.484 87 A N 0.854 123.699 122.820 0.041 0.000 1.877 87 A HA 0.111 4.431 4.320 0.000 0.000 0.216 87 A C 2.547 180.166 177.584 0.058 0.000 1.186 87 A CA 2.358 54.456 52.037 0.103 0.000 0.620 87 A CB -1.378 17.698 19.000 0.126 0.000 0.822 87 A HN 0.921 nan 8.150 nan 0.000 0.443 88 A N -0.893 121.939 122.820 0.018 0.000 1.917 88 A HA -0.139 4.181 4.320 0.000 0.000 0.219 88 A C 2.326 179.880 177.584 -0.051 0.000 1.182 88 A CA 2.534 54.557 52.037 -0.024 0.000 0.633 88 A CB -1.360 17.633 19.000 -0.012 0.000 0.819 88 A HN 0.468 nan 8.150 nan 0.000 0.448 89 T N -0.512 114.025 114.554 -0.029 0.000 2.701 89 T HA -0.110 4.240 4.350 0.000 0.000 0.263 89 T C 2.060 176.743 174.700 -0.028 0.000 1.040 89 T CA 1.879 63.961 62.100 -0.030 0.000 1.147 89 T CB -0.684 68.173 68.868 -0.018 0.000 0.865 89 T HN 0.535 nan 8.240 nan 0.000 0.426 90 T N 1.337 115.887 114.554 -0.005 0.000 2.652 90 T HA -0.184 4.167 4.350 0.000 0.000 0.267 90 T C 2.270 176.938 174.700 -0.053 0.000 1.039 90 T CA 1.362 63.489 62.100 0.045 0.000 1.153 90 T CB -0.905 68.011 68.868 0.080 0.000 0.863 90 T HN 0.495 nan 8.240 nan 0.000 0.428 91 c N 1.339 119.773 118.600 -0.277 0.000 2.393 91 c HA -0.191 4.379 4.570 0.000 0.000 0.276 91 c C 2.531 176.383 174.090 -0.396 0.000 1.215 91 c CA 1.590 57.458 56.329 -0.768 0.000 1.743 91 c CB -1.284 40.762 42.510 -0.774 0.000 2.044 91 c HN 0.688 nan 8.230 nan 0.000 0.464 92 D N -0.913 119.354 120.400 -0.222 0.000 2.123 92 D HA -0.156 4.484 4.640 0.000 0.000 0.196 92 D C 2.216 178.435 176.300 -0.136 0.000 0.992 92 D CA 1.964 55.874 54.000 -0.150 0.000 0.833 92 D CB -0.200 40.541 40.800 -0.098 0.000 0.954 92 D HN 0.624 nan 8.370 nan 0.000 0.455 93 c N 0.706 119.247 118.600 -0.099 0.000 2.367 93 c HA -0.177 4.393 4.570 0.000 0.000 0.276 93 c C 2.255 176.254 174.090 -0.151 0.000 1.195 93 c CA 1.025 57.307 56.329 -0.079 0.000 1.756 93 c CB -0.961 41.550 42.510 0.002 0.000 2.046 93 c HN 0.483 nan 8.230 nan 0.000 0.453 94 D N 0.313 120.600 120.400 -0.188 0.000 2.117 94 D HA -0.135 4.505 4.640 0.000 0.000 0.197 94 D C 2.233 178.452 176.300 -0.136 0.000 0.987 94 D CA 1.476 55.309 54.000 -0.279 0.000 0.829 94 D CB -0.551 40.189 40.800 -0.101 0.000 0.961 94 D HN 0.690 nan 8.370 nan 0.000 0.460 95 R N 0.665 121.070 120.500 -0.158 0.000 2.115 95 R HA 0.029 4.369 4.340 0.000 0.000 0.226 95 R C 2.408 178.619 176.300 -0.147 0.000 1.100 95 R CA 0.694 56.722 56.100 -0.121 0.000 0.980 95 R CB -0.693 29.546 30.300 -0.101 0.000 0.875 95 R HN 0.170 nan 8.270 nan 0.000 0.445 96 L N 0.794 121.915 121.223 -0.170 0.000 2.109 96 L HA 0.004 4.345 4.340 0.000 0.000 0.207 96 L C 2.810 179.511 176.870 -0.281 0.000 1.086 96 L CA 1.081 55.814 54.840 -0.179 0.000 0.760 96 L CB -0.518 41.452 42.059 -0.148 0.000 0.910 96 L HN 0.383 nan 8.230 nan 0.000 0.437 97 A N 0.179 122.763 122.820 -0.393 0.000 1.873 97 A HA -0.114 4.206 4.320 0.000 0.000 0.215 97 A C 2.556 179.580 177.584 -0.934 0.000 1.186 97 A CA 1.535 53.130 52.037 -0.737 0.000 0.616 97 A CB -0.691 17.753 19.000 -0.927 0.000 0.823 97 A HN 0.358 nan 8.150 nan 0.000 0.442 98 A N 0.023 122.546 122.820 -0.494 0.000 1.908 98 A HA -0.134 4.186 4.320 0.000 0.000 0.218 98 A C 2.115 179.558 177.584 -0.235 0.000 1.181 98 A CA 1.671 53.506 52.037 -0.337 0.000 0.627 98 A CB -0.666 18.253 19.000 -0.135 0.000 0.818 98 A HN 0.507 nan 8.150 nan 0.000 0.445 99 I N -1.133 119.320 120.570 -0.195 0.000 2.315 99 I HA -0.261 3.909 4.170 0.000 0.000 0.248 99 I C 2.614 178.666 176.117 -0.108 0.000 1.117 99 I CA 1.097 62.330 61.300 -0.112 0.000 1.404 99 I CB -0.339 37.606 38.000 -0.092 0.000 1.071 99 I HN 0.546 nan 8.210 nan 0.000 0.419 100 c N 0.573 119.053 118.600 -0.200 0.000 2.450 100 c HA -0.136 4.435 4.570 0.000 0.000 0.279 100 c C 2.751 176.846 174.090 0.008 0.000 1.335 100 c CA 0.389 56.638 56.329 -0.133 0.000 1.749 100 c CB -1.013 41.368 42.510 -0.215 0.000 1.963 100 c HN 0.402 nan 8.230 nan 0.000 0.501 101 F N 1.749 121.602 119.950 -0.161 0.000 2.163 101 F HA 0.100 4.628 4.527 0.000 0.000 0.297 101 F C 2.609 178.374 175.800 -0.058 0.000 1.094 101 F CA 1.018 58.890 58.000 -0.213 0.000 1.290 101 F CB -1.577 37.083 39.000 -0.566 0.000 1.017 101 F HN 0.262 nan 8.300 nan 0.000 0.483 102 A N 0.128 123.036 122.820 0.146 0.000 1.933 102 A HA -0.050 4.270 4.320 0.000 0.000 0.218 102 A C 2.562 180.204 177.584 0.097 0.000 1.175 102 A CA 1.842 53.948 52.037 0.115 0.000 0.628 102 A CB -1.436 17.603 19.000 0.065 0.000 0.814 102 A HN 0.390 nan 8.150 nan 0.000 0.444 103 G N -0.939 107.906 108.800 0.074 0.000 2.494 103 G HA2 0.363 4.324 3.960 0.000 0.000 0.216 103 G HA3 0.363 4.324 3.960 0.000 0.000 0.216 103 G C 0.769 175.714 174.900 0.074 0.000 1.140 103 G CA 0.702 45.838 45.100 0.060 0.000 0.801 103 G HN 0.805 nan 8.290 nan 0.000 0.536 104 A N 0.541 123.419 122.820 0.098 0.000 2.351 104 A HA 0.640 4.960 4.320 0.000 0.000 0.257 104 A C -2.334 175.316 177.584 0.110 0.000 1.087 104 A CA -0.929 51.166 52.037 0.097 0.000 0.798 104 A CB 0.377 19.440 19.000 0.106 0.000 1.033 104 A HN 0.159 nan 8.150 nan 0.000 0.488 105 P HA 0.280 nan 4.420 nan 0.000 0.279 105 P C -1.317 176.069 177.300 0.143 0.000 1.239 105 P CA 0.133 63.306 63.100 0.121 0.000 0.789 105 P CB 0.337 32.097 31.700 0.101 0.000 0.933 106 Y N 2.815 123.148 120.300 0.055 0.000 2.353 106 Y HA 0.362 4.912 4.550 0.000 0.000 0.340 106 Y C -0.121 175.865 175.900 0.142 0.000 0.972 106 Y CA -0.547 57.584 58.100 0.053 0.000 1.157 106 Y CB 0.652 39.092 38.460 -0.033 0.000 1.157 106 Y HN 0.254 nan 8.280 nan 0.000 0.495 107 N N 5.120 123.944 118.700 0.207 0.000 2.469 107 N HA 0.096 4.837 4.740 0.000 0.000 0.253 107 N C 0.118 175.745 175.510 0.195 0.000 0.970 107 N CA -0.177 52.995 53.050 0.203 0.000 0.940 107 N CB 1.019 39.580 38.487 0.123 0.000 1.128 107 N HN 0.784 nan 8.380 nan 0.000 0.503 108 D N 1.759 122.314 120.400 0.258 0.000 2.190 108 D HA -0.126 4.514 4.640 0.000 0.000 0.200 108 D C 1.081 177.457 176.300 0.125 0.000 0.992 108 D CA 1.538 55.680 54.000 0.236 0.000 0.854 108 D CB 0.077 40.965 40.800 0.147 0.000 0.936 108 D HN 0.549 nan 8.370 nan 0.000 0.462 109 T N 0.928 115.515 114.554 0.054 0.000 2.929 109 T HA -0.081 4.269 4.350 0.000 0.000 0.271 109 T C 1.200 175.847 174.700 -0.089 0.000 1.085 109 T CA 0.697 62.796 62.100 -0.002 0.000 1.125 109 T CB -0.018 68.848 68.868 -0.003 0.000 0.874 109 T HN 0.128 nan 8.240 nan 0.000 0.494 110 N N 0.451 119.027 118.700 -0.207 0.000 2.251 110 N HA 0.127 4.867 4.740 0.000 0.000 0.217 110 N C -0.672 174.424 175.510 -0.690 0.000 1.124 110 N CA -0.108 52.656 53.050 -0.477 0.000 0.843 110 N CB 0.275 38.362 38.487 -0.666 0.000 1.024 110 N HN 0.484 nan 8.380 nan 0.000 0.501 111 Y N 1.244 121.294 120.300 -0.417 0.000 2.387 111 Y HA 0.262 4.812 4.550 0.000 0.000 0.336 111 Y C 0.849 176.677 175.900 -0.119 0.000 1.067 111 Y CA -0.829 57.131 58.100 -0.234 0.000 1.114 111 Y CB 0.666 39.139 38.460 0.021 0.000 1.208 111 Y HN 0.174 nan 8.280 nan 0.000 0.458 112 N N 3.948 122.083 118.700 -0.943 0.000 2.747 112 N HA -0.229 4.512 4.740 0.000 0.000 0.249 112 N C -0.662 174.672 175.510 -0.294 0.000 1.107 112 N CA 0.471 53.133 53.050 -0.645 0.000 0.707 112 N CB -0.760 37.413 38.487 -0.523 0.000 1.054 112 N HN 0.724 nan 8.380 nan 0.000 0.555 113 I N -2.329 118.086 120.570 -0.258 0.000 2.720 113 I HA 0.219 4.389 4.170 0.000 0.000 0.287 113 I C 0.547 176.587 176.117 -0.129 0.000 1.090 113 I CA -0.320 60.879 61.300 -0.168 0.000 1.384 113 I CB 0.690 38.588 38.000 -0.169 0.000 1.420 113 I HN -0.053 nan 8.210 nan 0.000 0.575 114 D N 5.291 125.634 120.400 -0.095 0.000 2.383 114 D HA 0.154 4.794 4.640 0.000 0.000 0.245 114 D C 1.040 177.297 176.300 -0.071 0.000 1.263 114 D CA -0.013 53.943 54.000 -0.074 0.000 0.936 114 D CB 0.705 41.472 40.800 -0.056 0.000 1.053 114 D HN 0.641 nan 8.370 nan 0.000 0.507 115 L N 3.573 124.751 121.223 -0.075 0.000 2.079 115 L HA -0.153 4.188 4.340 0.000 0.000 0.210 115 L C 2.425 179.259 176.870 -0.060 0.000 1.081 115 L CA 0.937 55.733 54.840 -0.074 0.000 0.752 115 L CB -0.441 41.572 42.059 -0.076 0.000 0.896 115 L HN 0.332 nan 8.230 nan 0.000 0.433 116 K N 0.346 120.716 120.400 -0.049 0.000 2.520 116 K HA -0.121 4.200 4.320 0.000 0.000 0.197 116 K C 1.251 177.830 176.600 -0.035 0.000 1.043 116 K CA 1.362 57.625 56.287 -0.039 0.000 0.944 116 K CB 0.104 32.585 32.500 -0.032 0.000 0.770 116 K HN 0.409 nan 8.250 nan 0.000 0.480 117 S N -0.748 114.929 115.700 -0.039 0.000 2.604 117 S HA 0.216 4.686 4.470 0.000 0.000 0.235 117 S C 0.983 175.563 174.600 -0.034 0.000 1.043 117 S CA -0.722 57.458 58.200 -0.033 0.000 0.997 117 S CB 0.504 63.685 63.200 -0.032 0.000 0.956 117 S HN 0.249 nan 8.310 nan 0.000 0.535 118 R N 0.114 120.589 120.500 -0.042 0.000 2.531 118 R HA 0.341 4.681 4.340 0.000 0.000 0.316 118 R C -0.052 176.224 176.300 -0.040 0.000 0.955 118 R CA 0.250 56.327 56.100 -0.039 0.000 1.120 118 R CB 0.097 30.369 30.300 -0.048 0.000 1.361 118 R HN 0.357 nan 8.270 nan 0.000 0.534 119 c N 1.280 119.846 118.600 -0.055 0.000 2.994 119 c HA 0.313 4.883 4.570 0.000 0.000 0.284 119 c C 0.780 174.831 174.090 -0.066 0.000 1.404 119 c CA -0.603 55.681 56.329 -0.077 0.000 1.775 119 c CB -0.620 41.814 42.510 -0.127 0.000 2.458 119 c HN 0.300 nan 8.230 nan 0.000 0.593 120 Q N 0.000 119.776 119.800 -0.039 0.000 2.315 120 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 120 Q CA 0.000 55.786 55.803 -0.029 0.000 1.022 120 Q CB 0.000 28.726 28.738 -0.019 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481