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 3gci_1_A DATA FIRST_RESID 1 DATA SEQUENCE NLYQFKNMIQ cTVPSXRSWA DFADYGcYcG KGGSGTPVDD LDRccQTHDN DATA SEQUENCE cYNEAENISG cRPKFKTYSY EcTQGTLTcK GDNNAcAASV cDcDRLAAIc DATA SEQUENCE FAGAPYNDAN 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 0.000 175.513 175.510 0.005 0.000 1.280 1 N CA 0.000 52.984 53.050 -0.109 0.000 0.885 1 N CB 0.000 38.439 38.487 -0.080 0.000 1.341 2 L N -0.369 120.865 121.223 0.018 0.000 2.083 2 L HA 0.060 4.454 4.340 0.089 0.000 0.209 2 L C 2.021 178.920 176.870 0.048 0.000 1.083 2 L CA 1.676 56.582 54.840 0.109 0.000 0.752 2 L CB -1.455 40.640 42.059 0.060 0.000 0.899 2 L HN 0.742 nan 8.230 nan 0.000 0.433 3 Y N 0.414 120.654 120.300 -0.100 0.000 2.114 3 Y HA -0.338 4.264 4.550 0.087 0.000 0.282 3 Y C 2.605 178.441 175.900 -0.106 0.000 1.165 3 Y CA 2.069 60.084 58.100 -0.141 0.000 1.148 3 Y CB -0.195 38.202 38.460 -0.105 0.000 0.972 3 Y HN 0.317 nan 8.280 nan 0.000 0.504 4 Q N -1.333 118.408 119.800 -0.099 0.000 2.079 4 Q HA -0.171 4.222 4.340 0.089 0.000 0.200 4 Q C 2.132 178.051 176.000 -0.135 0.000 0.974 4 Q CA 1.559 57.253 55.803 -0.181 0.000 0.840 4 Q CB -0.466 28.047 28.738 -0.376 0.000 0.898 4 Q HN 0.548 nan 8.270 nan 0.000 0.430 5 F N 2.160 122.014 119.950 -0.160 0.000 2.134 5 F HA -0.183 4.405 4.527 0.102 0.000 0.299 5 F C 2.119 177.818 175.800 -0.169 0.000 1.097 5 F CA 1.313 59.244 58.000 -0.114 0.000 1.264 5 F CB -0.199 38.808 39.000 0.011 0.000 1.001 5 F HN -0.135 nan 8.300 nan 0.000 0.479 6 K N 0.715 120.922 120.400 -0.322 0.000 2.034 6 K HA -0.265 4.109 4.320 0.089 0.000 0.214 6 K C 1.922 178.289 176.600 -0.389 0.000 1.051 6 K CA 1.981 57.983 56.287 -0.476 0.000 0.931 6 K CB -0.719 31.393 32.500 -0.647 0.000 0.715 6 K HN 0.380 nan 8.250 nan 0.000 0.446 7 N N 0.271 118.752 118.700 -0.365 0.000 2.244 7 N HA -0.107 4.686 4.740 0.089 0.000 0.183 7 N C 2.000 177.456 175.510 -0.089 0.000 1.016 7 N CA 1.115 54.030 53.050 -0.226 0.000 0.866 7 N CB -0.086 38.275 38.487 -0.209 0.000 0.980 7 N HN 0.303 nan 8.380 nan 0.000 0.430 8 M N 0.630 120.173 119.600 -0.096 0.000 2.108 8 M HA -0.135 4.398 4.480 0.089 0.000 0.261 8 M C 2.066 178.275 176.300 -0.152 0.000 1.066 8 M CA 1.396 56.658 55.300 -0.063 0.000 1.107 8 M CB -0.367 32.188 32.600 -0.075 0.000 1.356 8 M HN 0.082 nan 8.290 nan 0.000 0.406 9 I N -0.091 120.301 120.570 -0.297 0.000 2.179 9 I HA -0.314 3.909 4.170 0.089 0.000 0.242 9 I C 2.420 178.457 176.117 -0.134 0.000 1.088 9 I CA 1.431 62.549 61.300 -0.303 0.000 1.357 9 I CB -0.546 37.197 38.000 -0.428 0.000 1.051 9 I HN 0.369 nan 8.210 nan 0.000 0.409 10 Q N -0.387 119.360 119.800 -0.088 0.000 2.181 10 Q HA -0.265 4.128 4.340 0.089 0.000 0.205 10 Q C 2.487 178.477 176.000 -0.018 0.000 0.980 10 Q CA 1.797 57.587 55.803 -0.022 0.000 0.862 10 Q CB -0.371 28.350 28.738 -0.028 0.000 0.905 10 Q HN 0.646 nan 8.270 nan 0.000 0.429 11 c N 0.159 118.743 118.600 -0.027 0.000 2.466 11 c HA -0.069 4.554 4.570 0.089 0.000 0.278 11 c C 2.904 176.987 174.090 -0.011 0.000 1.288 11 c CA 1.564 57.889 56.329 -0.007 0.000 1.722 11 c CB -0.812 41.710 42.510 0.019 0.000 2.017 11 c HN 0.718 nan 8.230 nan 0.000 0.488 12 T N -2.241 112.293 114.554 -0.032 0.000 3.037 12 T HA 0.156 4.559 4.350 0.089 0.000 0.252 12 T C 0.471 175.164 174.700 -0.012 0.000 1.073 12 T CA 0.767 62.849 62.100 -0.029 0.000 1.091 12 T CB -0.098 68.737 68.868 -0.055 0.000 0.935 12 T HN 0.226 nan 8.240 nan 0.000 0.488 13 V N 3.462 123.369 119.914 -0.012 0.000 2.320 13 V HA 0.351 4.524 4.120 0.089 0.000 0.257 13 V C -1.812 174.310 176.094 0.047 0.000 0.996 13 V CA -1.525 60.797 62.300 0.036 0.000 0.928 13 V CB 1.022 32.893 31.823 0.079 0.000 1.169 13 V HN 0.219 nan 8.190 nan 0.000 0.475 14 P HA -0.034 nan 4.420 nan 0.000 0.229 14 P C 0.954 178.267 177.300 0.022 0.000 1.160 14 P CA 0.667 63.783 63.100 0.026 0.000 0.777 14 P CB 0.389 32.097 31.700 0.014 0.000 0.814 18 S N 0.749 116.410 115.700 -0.065 0.000 2.579 18 S HA 0.070 4.593 4.470 0.089 0.000 0.275 18 S C 1.139 175.791 174.600 0.086 0.000 1.345 18 S CA -0.341 57.855 58.200 -0.006 0.000 1.031 18 S CB 0.242 63.361 63.200 -0.134 0.000 0.892 18 S HN 0.740 nan 8.310 nan 0.000 0.529 19 W N 3.504 124.863 121.300 0.099 0.000 2.425 19 W HA -0.004 4.705 4.660 0.082 0.000 0.277 19 W C 1.518 178.157 176.519 0.200 0.000 1.231 19 W CA 0.880 58.335 57.345 0.183 0.000 1.248 19 W CB -1.398 28.091 29.460 0.048 0.000 1.117 19 W HN 0.771 nan 8.180 nan 0.000 0.568 20 A N 1.680 123.990 122.820 -0.851 0.000 2.070 20 A HA -0.214 4.159 4.320 0.089 0.000 0.220 20 A C 1.633 179.079 177.584 -0.229 0.000 1.159 20 A CA 2.003 53.575 52.037 -0.774 0.000 0.656 20 A CB -0.847 17.673 19.000 -0.800 0.000 0.800 20 A HN 0.175 nan 8.150 nan 0.000 0.453 21 D N -0.856 119.377 120.400 -0.279 0.000 2.218 21 D HA -0.096 4.597 4.640 0.089 0.000 0.204 21 D C 0.923 177.125 176.300 -0.163 0.000 0.976 21 D CA 1.120 54.893 54.000 -0.378 0.000 0.853 21 D CB -0.268 39.997 40.800 -0.892 0.000 0.939 21 D HN 0.592 nan 8.370 nan 0.000 0.481 22 F N -0.271 119.739 119.950 0.101 0.000 2.721 22 F HA 0.343 4.921 4.527 0.085 0.000 0.301 22 F C 2.044 177.939 175.800 0.158 0.000 1.096 22 F CA -0.204 57.833 58.000 0.062 0.000 1.308 22 F CB 0.078 39.037 39.000 -0.067 0.000 1.086 22 F HN -0.138 nan 8.300 nan 0.000 0.587 23 A N -0.896 122.106 122.820 0.304 0.000 2.208 23 A HA 0.057 4.430 4.320 0.089 0.000 0.209 23 A C 0.149 177.841 177.584 0.180 0.000 1.161 23 A CA 0.975 53.172 52.037 0.267 0.000 0.782 23 A CB -0.189 18.910 19.000 0.165 0.000 0.816 23 A HN 0.207 nan 8.150 nan 0.000 0.477 24 D N -1.834 118.656 120.400 0.151 0.000 2.826 24 D HA 0.256 4.950 4.640 0.089 0.000 0.239 24 D C -1.603 174.654 176.300 -0.072 0.000 1.329 24 D CA -0.206 53.779 54.000 -0.025 0.000 0.854 24 D CB -0.204 40.481 40.800 -0.191 0.000 1.494 24 D HN 0.144 nan 8.370 nan 0.000 0.540 25 Y N 1.994 122.253 120.300 -0.069 0.000 2.421 25 Y HA 0.544 5.143 4.550 0.082 0.000 0.339 25 Y C 0.782 176.644 175.900 -0.064 0.000 0.996 25 Y CA 0.608 58.662 58.100 -0.077 0.000 1.046 25 Y CB 1.656 40.090 38.460 -0.043 0.000 1.226 25 Y HN 0.477 nan 8.280 nan 0.000 0.445 26 G N 2.522 111.101 108.800 -0.369 0.000 2.578 26 G HA2 -0.325 3.688 3.960 0.089 0.000 0.275 26 G HA3 -0.325 3.688 3.960 0.089 0.000 0.275 26 G C 0.730 175.578 174.900 -0.087 0.000 1.271 26 G CA 0.046 45.030 45.100 -0.194 0.000 0.941 26 G HN 0.955 nan 8.290 nan 0.000 0.564 27 c N -1.237 117.345 118.600 -0.030 0.000 2.563 27 c HA 0.364 4.987 4.570 0.089 0.000 0.268 27 c C 2.068 175.943 174.090 -0.358 0.000 1.365 27 c CA 1.415 57.628 56.329 -0.194 0.000 1.754 27 c CB -1.166 41.203 42.510 -0.236 0.000 1.932 27 c HN 0.498 nan 8.230 nan 0.000 0.536 28 Y N -1.351 118.987 120.300 0.065 0.000 2.526 28 Y HA 0.231 4.787 4.550 0.010 0.000 0.265 28 Y C 1.479 177.461 175.900 0.136 0.000 1.092 28 Y CA -0.254 57.901 58.100 0.092 0.000 1.277 28 Y CB -0.198 38.319 38.460 0.094 0.000 1.228 28 Y HN 0.080 nan 8.280 nan 0.000 0.507 29 c N 2.262 121.032 118.600 0.284 0.000 2.540 29 c HA 0.587 5.210 4.570 0.089 0.000 0.377 29 c C 1.310 175.540 174.090 0.234 0.000 1.274 29 c CA 0.387 56.886 56.329 0.284 0.000 1.718 29 c CB -1.149 41.527 42.510 0.276 0.000 2.391 29 c HN 0.885 nan 8.230 nan 0.000 0.565 30 G N 3.681 112.637 108.800 0.260 0.000 2.578 30 G HA2 -0.217 3.796 3.960 0.089 0.000 0.232 30 G HA3 -0.217 3.796 3.960 0.089 0.000 0.232 30 G C 0.869 175.863 174.900 0.156 0.000 1.176 30 G CA 0.309 45.541 45.100 0.220 0.000 0.968 30 G HN 0.632 nan 8.290 nan 0.000 0.583 31 K N 0.650 121.112 120.400 0.104 0.000 1.975 31 K HA 0.012 4.385 4.320 0.089 0.000 0.225 31 K C 1.802 178.425 176.600 0.038 0.000 1.050 31 K CA 1.968 58.295 56.287 0.067 0.000 0.992 31 K CB -1.192 31.327 32.500 0.033 0.000 0.738 31 K HN 1.262 nan 8.250 nan 0.000 0.446 32 G N -0.985 107.805 108.800 -0.017 0.000 2.630 32 G HA2 0.311 4.324 3.960 0.089 0.000 0.236 32 G HA3 0.311 4.324 3.960 0.089 0.000 0.236 32 G C -0.022 174.796 174.900 -0.137 0.000 1.248 32 G CA 0.009 45.051 45.100 -0.096 0.000 0.844 32 G HN 0.528 nan 8.290 nan 0.000 0.588 33 G N -0.438 108.241 108.800 -0.202 0.000 3.829 33 G HA2 0.592 4.605 3.960 0.089 0.000 0.289 33 G HA3 0.592 4.605 3.960 0.089 0.000 0.289 33 G C -0.356 174.396 174.900 -0.246 0.000 1.274 33 G CA 0.571 45.544 45.100 -0.212 0.000 0.698 33 G HN 1.412 nan 8.290 nan 0.000 0.488 34 S N -0.335 114.993 115.700 -0.620 0.000 2.587 34 S HA 0.919 5.442 4.470 0.089 0.000 0.269 34 S C 0.402 174.877 174.600 -0.210 0.000 1.154 34 S CA 0.324 58.383 58.200 -0.235 0.000 0.824 34 S CB 1.672 64.795 63.200 -0.128 0.000 1.118 34 S HN 2.275 nan 8.310 nan 0.000 0.462 35 G N 0.786 109.599 108.800 0.023 0.000 2.642 35 G HA2 -0.036 3.977 3.960 0.089 0.000 0.231 35 G HA3 -0.036 3.977 3.960 0.089 0.000 0.231 35 G C -0.302 174.708 174.900 0.184 0.000 1.338 35 G CA -0.256 44.878 45.100 0.057 0.000 0.883 35 G HN 1.572 nan 8.290 nan 0.000 0.570 36 T N 3.746 118.377 114.554 0.129 0.000 2.749 36 T HA 0.553 4.957 4.350 0.089 0.000 0.295 36 T C -2.153 172.661 174.700 0.191 0.000 0.936 36 T CA -0.312 61.871 62.100 0.139 0.000 1.060 36 T CB 1.436 70.344 68.868 0.067 0.000 0.904 36 T HN 0.527 nan 8.240 nan 0.000 0.500 37 P HA 0.061 nan 4.420 nan 0.000 0.267 37 P C 1.145 178.516 177.300 0.118 0.000 1.205 37 P CA -0.330 62.904 63.100 0.222 0.000 0.765 37 P CB 0.468 32.213 31.700 0.074 0.000 0.828 38 V N -0.164 119.810 119.914 0.100 0.000 3.041 38 V HA 0.039 4.213 4.120 0.089 0.000 0.260 38 V C 0.483 176.600 176.094 0.039 0.000 1.105 38 V CA 1.483 63.804 62.300 0.035 0.000 1.125 38 V CB -1.042 30.760 31.823 -0.034 0.000 0.730 38 V HN 0.607 nan 8.190 nan 0.000 0.479 39 D N -2.733 117.714 120.400 0.078 0.000 2.865 39 D HA 0.109 4.802 4.640 0.089 0.000 0.343 39 D C 0.318 176.668 176.300 0.084 0.000 1.372 39 D CA -0.043 54.003 54.000 0.076 0.000 0.862 39 D CB 0.064 40.915 40.800 0.085 0.000 1.425 39 D HN -0.099 nan 8.370 nan 0.000 0.501 40 D N -0.645 119.796 120.400 0.068 0.000 2.117 40 D HA -0.084 4.609 4.640 0.089 0.000 0.197 40 D C 1.909 178.250 176.300 0.068 0.000 0.987 40 D CA 0.931 54.967 54.000 0.059 0.000 0.829 40 D CB 0.191 41.021 40.800 0.050 0.000 0.961 40 D HN 0.201 nan 8.370 nan 0.000 0.460 41 L N 1.551 122.804 121.223 0.050 0.000 2.017 41 L HA -0.162 4.231 4.340 0.089 0.000 0.208 41 L C 1.753 178.653 176.870 0.049 0.000 1.073 41 L CA 1.823 56.647 54.840 -0.026 0.000 0.745 41 L CB -0.680 41.205 42.059 -0.290 0.000 0.894 41 L HN -0.180 nan 8.230 nan 0.000 0.432 42 D N -0.570 119.935 120.400 0.175 0.000 2.149 42 D HA -0.195 4.498 4.640 0.089 0.000 0.198 42 D C 2.317 178.704 176.300 0.145 0.000 0.990 42 D CA 1.140 55.281 54.000 0.235 0.000 0.839 42 D CB 0.050 41.003 40.800 0.255 0.000 0.948 42 D HN 0.334 nan 8.370 nan 0.000 0.460 43 R N -0.505 120.042 120.500 0.080 0.000 2.096 43 R HA -0.074 4.320 4.340 0.089 0.000 0.235 43 R C 2.632 178.955 176.300 0.038 0.000 1.127 43 R CA 1.116 57.220 56.100 0.007 0.000 0.968 43 R CB -0.591 29.714 30.300 0.009 0.000 0.861 43 R HN 0.285 nan 8.270 nan 0.000 0.440 44 c N -0.006 118.666 118.600 0.120 0.000 2.398 44 c HA -0.201 4.422 4.570 0.089 0.000 0.276 44 c C 2.928 177.174 174.090 0.261 0.000 1.222 44 c CA 0.476 56.932 56.329 0.212 0.000 1.746 44 c CB -0.900 41.852 42.510 0.403 0.000 2.039 44 c HN 0.626 nan 8.230 nan 0.000 0.470 45 c N -0.316 118.462 118.600 0.298 0.000 2.440 45 c HA -0.128 4.496 4.570 0.089 0.000 0.278 45 c C 2.767 176.975 174.090 0.196 0.000 1.295 45 c CA 1.064 57.593 56.329 0.332 0.000 1.738 45 c CB -1.571 41.151 42.510 0.353 0.000 1.987 45 c HN 0.698 nan 8.230 nan 0.000 0.492 46 Q N 0.681 120.472 119.800 -0.014 0.000 2.050 46 Q HA -0.190 4.203 4.340 0.089 0.000 0.202 46 Q C 2.060 177.964 176.000 -0.159 0.000 0.980 46 Q CA 2.077 57.661 55.803 -0.365 0.000 0.840 46 Q CB -0.220 27.979 28.738 -0.898 0.000 0.898 46 Q HN 0.599 nan 8.270 nan 0.000 0.424 47 T N 0.395 114.902 114.554 -0.079 0.000 2.746 47 T HA -0.203 4.200 4.350 0.089 0.000 0.267 47 T C 1.569 176.254 174.700 -0.025 0.000 1.039 47 T CA 1.414 63.488 62.100 -0.043 0.000 1.142 47 T CB -0.474 68.384 68.868 -0.017 0.000 0.866 47 T HN 0.466 nan 8.240 nan 0.000 0.444 48 H N 1.167 120.171 119.070 -0.110 0.000 2.319 48 H HA -0.121 4.500 4.556 0.108 0.000 0.299 48 H C 1.782 176.937 175.328 -0.289 0.000 1.092 48 H CA 1.790 57.699 56.048 -0.233 0.000 1.302 48 H CB -0.043 29.566 29.762 -0.255 0.000 1.373 48 H HN 0.271 nan 8.280 nan 0.000 0.497 49 D N 0.441 120.731 120.400 -0.184 0.000 2.104 49 D HA -0.153 4.540 4.640 0.089 0.000 0.194 49 D C 1.969 178.229 176.300 -0.066 0.000 0.994 49 D CA 0.905 54.825 54.000 -0.133 0.000 0.830 49 D CB -0.513 40.350 40.800 0.106 0.000 0.959 49 D HN 0.388 nan 8.370 nan 0.000 0.452 50 N N 0.277 118.951 118.700 -0.042 0.000 2.104 50 N HA -0.137 4.656 4.740 0.089 0.000 0.190 50 N C 1.951 177.447 175.510 -0.023 0.000 1.024 50 N CA 0.580 53.618 53.050 -0.020 0.000 0.853 50 N CB -0.937 37.530 38.487 -0.033 0.000 1.008 50 N HN 0.238 nan 8.380 nan 0.000 0.424 51 c N 0.277 118.841 118.600 -0.060 0.000 2.413 51 c HA -0.142 4.482 4.570 0.089 0.000 0.276 51 c C 2.404 176.522 174.090 0.046 0.000 1.248 51 c CA 0.464 56.772 56.329 -0.035 0.000 1.742 51 c CB -1.382 41.085 42.510 -0.072 0.000 2.017 51 c HN 0.374 nan 8.230 nan 0.000 0.481 52 Y N 1.822 121.984 120.300 -0.231 0.000 2.181 52 Y HA -0.100 4.493 4.550 0.071 0.000 0.288 52 Y C 2.501 178.339 175.900 -0.102 0.000 1.146 52 Y CA 1.718 59.699 58.100 -0.197 0.000 1.164 52 Y CB -1.055 37.254 38.460 -0.252 0.000 0.982 52 Y HN 0.433 nan 8.280 nan 0.000 0.515 53 N N 0.139 118.893 118.700 0.090 0.000 2.120 53 N HA -0.149 4.644 4.740 0.089 0.000 0.188 53 N C 1.751 177.274 175.510 0.022 0.000 1.024 53 N CA 1.222 54.301 53.050 0.049 0.000 0.852 53 N CB -0.258 38.256 38.487 0.045 0.000 1.003 53 N HN 0.349 nan 8.380 nan 0.000 0.424 54 E N 1.084 121.293 120.200 0.015 0.000 2.031 54 E HA -0.075 4.328 4.350 0.089 0.000 0.193 54 E C 1.916 178.510 176.600 -0.010 0.000 0.994 54 E CA 0.973 57.373 56.400 0.001 0.000 0.800 54 E CB -0.422 29.276 29.700 -0.004 0.000 0.752 54 E HN 0.327 nan 8.360 nan 0.000 0.447 55 A N 1.194 124.002 122.820 -0.019 0.000 1.978 55 A HA -0.211 4.162 4.320 0.089 0.000 0.220 55 A C 1.957 179.513 177.584 -0.047 0.000 1.170 55 A CA 1.579 53.589 52.037 -0.046 0.000 0.636 55 A CB -0.516 18.432 19.000 -0.087 0.000 0.810 55 A HN 0.217 nan 8.150 nan 0.000 0.448 56 E N -0.036 120.142 120.200 -0.038 0.000 2.333 56 E HA -0.148 4.255 4.350 0.089 0.000 0.198 56 E C 1.238 177.832 176.600 -0.010 0.000 1.007 56 E CA 0.767 57.153 56.400 -0.024 0.000 0.845 56 E CB -0.112 29.585 29.700 -0.006 0.000 0.766 56 E HN 0.553 nan 8.360 nan 0.000 0.507 57 N N 0.205 118.900 118.700 -0.009 0.000 2.396 57 N HA -0.022 4.771 4.740 0.089 0.000 0.180 57 N C 0.193 175.699 175.510 -0.007 0.000 1.028 57 N CA 0.555 53.602 53.050 -0.005 0.000 0.893 57 N CB 0.108 38.593 38.487 -0.004 0.000 0.967 57 N HN 0.153 nan 8.380 nan 0.000 0.440 58 I N 0.702 121.265 120.570 -0.012 0.000 2.496 58 I HA -0.034 4.190 4.170 0.089 0.000 0.285 58 I C 0.802 176.914 176.117 -0.008 0.000 1.080 58 I CA -0.243 61.051 61.300 -0.011 0.000 1.404 58 I CB 0.678 38.669 38.000 -0.015 0.000 1.403 58 I HN -0.067 nan 8.210 nan 0.000 0.539 59 S N 5.250 120.947 115.700 -0.006 0.000 2.596 59 S HA 0.146 4.669 4.470 0.089 0.000 0.298 59 S C 1.218 175.815 174.600 -0.004 0.000 1.255 59 S CA 0.563 58.761 58.200 -0.004 0.000 1.083 59 S CB -0.248 62.950 63.200 -0.003 0.000 0.837 59 S HN 1.109 nan 8.310 nan 0.000 0.499 60 G N 3.333 112.131 108.800 -0.004 0.000 2.168 60 G HA2 -0.271 3.742 3.960 0.089 0.000 0.257 60 G HA3 -0.271 3.742 3.960 0.089 0.000 0.257 60 G C 0.350 175.250 174.900 -0.000 0.000 0.997 60 G CA 0.178 45.276 45.100 -0.003 0.000 0.708 60 G HN 1.060 nan 8.290 nan 0.000 0.520 61 c N 1.343 119.940 118.600 -0.004 0.000 2.246 61 c HA 0.752 5.375 4.570 0.089 0.000 0.329 61 c C 0.828 174.908 174.090 -0.017 0.000 1.221 61 c CA -0.881 55.440 56.329 -0.013 0.000 1.697 61 c CB -0.524 41.970 42.510 -0.026 0.000 2.312 61 c HN 0.417 nan 8.230 nan 0.000 0.509 62 R N 5.973 126.473 120.500 0.001 0.000 2.363 62 R HA 0.249 4.643 4.340 0.089 0.000 0.297 62 R C -2.149 174.124 176.300 -0.046 0.000 1.208 62 R CA -1.340 54.781 56.100 0.036 0.000 1.121 62 R CB 1.163 31.562 30.300 0.165 0.000 1.124 62 R HN 0.467 nan 8.270 nan 0.000 0.561 63 P HA -0.189 nan 4.420 nan 0.000 0.217 63 P C 0.515 177.519 177.300 -0.494 0.000 1.148 63 P CA 1.289 64.039 63.100 -0.583 0.000 0.828 63 P CB 0.335 31.242 31.700 -1.322 0.000 0.783 64 K N -2.345 117.820 120.400 -0.392 0.000 2.366 64 K HA 0.020 4.393 4.320 0.089 0.000 0.198 64 K C 1.107 177.340 176.600 -0.612 0.000 1.044 64 K CA 0.954 56.964 56.287 -0.461 0.000 0.973 64 K CB -0.178 31.972 32.500 -0.583 0.000 0.767 64 K HN 0.187 nan 8.250 nan 0.000 0.475 65 F N 0.380 120.304 119.950 -0.043 0.000 2.727 65 F HA 0.184 4.765 4.527 0.090 0.000 0.302 65 F C 0.525 176.297 175.800 -0.047 0.000 1.107 65 F CA -0.581 57.401 58.000 -0.031 0.000 1.277 65 F CB 0.264 39.250 39.000 -0.024 0.000 1.079 65 F HN -0.311 nan 8.300 nan 0.000 0.594 66 K N 1.665 122.110 120.400 0.075 0.000 2.412 66 K HA 0.134 4.507 4.320 0.089 0.000 0.284 66 K C -0.357 176.231 176.600 -0.020 0.000 1.046 66 K CA 0.374 56.688 56.287 0.045 0.000 0.999 66 K CB 0.169 32.694 32.500 0.042 0.000 0.941 66 K HN -0.078 nan 8.250 nan 0.000 0.474 67 T N 6.272 120.810 114.554 -0.027 0.000 2.729 67 T HA 0.259 4.662 4.350 0.089 0.000 0.296 67 T C -0.613 174.069 174.700 -0.030 0.000 0.928 67 T CA -0.239 61.794 62.100 -0.111 0.000 1.045 67 T CB -0.216 68.627 68.868 -0.042 0.000 0.902 67 T HN 0.480 nan 8.240 nan 0.000 0.500 68 Y N 0.699 121.045 120.300 0.077 0.000 2.654 68 Y HA 0.805 5.407 4.550 0.086 0.000 0.327 68 Y C 0.326 176.325 175.900 0.165 0.000 1.122 68 Y CA -1.963 56.187 58.100 0.084 0.000 1.227 68 Y CB 0.650 39.135 38.460 0.042 0.000 1.370 68 Y HN 0.428 nan 8.280 nan 0.000 0.528 69 S N 1.328 117.291 115.700 0.438 0.000 2.456 69 S HA 0.671 5.194 4.470 0.089 0.000 0.316 69 S C -1.481 173.371 174.600 0.420 0.000 1.089 69 S CA -0.400 57.998 58.200 0.329 0.000 1.101 69 S CB -0.519 62.782 63.200 0.167 0.000 0.995 69 S HN 0.794 nan 8.310 nan 0.000 0.468 70 Y N 1.332 121.745 120.300 0.190 0.000 2.670 70 Y HA 0.777 5.384 4.550 0.095 0.000 0.334 70 Y C -1.111 174.843 175.900 0.088 0.000 1.185 70 Y CA -1.192 56.993 58.100 0.141 0.000 1.053 70 Y CB 0.822 39.411 38.460 0.215 0.000 1.298 70 Y HN 0.591 nan 8.280 nan 0.000 0.459 71 E N 0.804 120.960 120.200 -0.074 0.000 2.340 71 E HA 0.656 5.060 4.350 0.089 0.000 0.273 71 E C -2.080 174.497 176.600 -0.037 0.000 0.891 71 E CA -0.908 55.380 56.400 -0.187 0.000 0.757 71 E CB 2.338 31.987 29.700 -0.084 0.000 1.231 71 E HN 0.894 nan 8.360 nan 0.000 0.439 72 c N 3.181 121.736 118.600 -0.076 0.000 2.478 72 c HA 0.674 5.298 4.570 0.089 0.000 0.334 72 c C -1.138 172.942 174.090 -0.017 0.000 1.106 72 c CA -0.025 56.310 56.329 0.010 0.000 1.363 72 c CB -0.008 42.544 42.510 0.071 0.000 1.941 72 c HN 0.714 nan 8.230 nan 0.000 0.436 73 T N 1.375 115.924 114.554 -0.008 0.000 2.932 73 T HA 0.504 4.907 4.350 0.089 0.000 0.318 73 T C -0.522 174.176 174.700 -0.004 0.000 1.265 73 T CA -0.535 61.559 62.100 -0.011 0.000 1.036 73 T CB 1.392 70.250 68.868 -0.018 0.000 1.209 73 T HN 0.661 nan 8.240 nan 0.000 0.484 74 Q N 0.534 120.332 119.800 -0.003 0.000 2.434 74 Q HA -0.228 4.166 4.340 0.089 0.000 0.299 74 Q C 1.179 177.179 176.000 0.001 0.000 1.286 74 Q CA 1.112 56.914 55.803 -0.001 0.000 0.872 74 Q CB -2.022 26.715 28.738 -0.002 0.000 1.193 74 Q HN 1.965 nan 8.270 nan 0.000 0.466 75 G N -1.575 107.227 108.800 0.003 0.000 2.159 75 G HA2 -0.307 3.706 3.960 0.089 0.000 0.256 75 G HA3 -0.307 3.706 3.960 0.089 0.000 0.256 75 G C 0.096 175.000 174.900 0.005 0.000 0.977 75 G CA 0.444 45.547 45.100 0.004 0.000 0.652 75 G HN 0.354 nan 8.290 nan 0.000 0.531 76 T N 0.459 115.017 114.554 0.008 0.000 2.824 76 T HA 0.608 5.011 4.350 0.089 0.000 0.282 76 T C -0.793 173.921 174.700 0.023 0.000 0.993 76 T CA -0.443 61.664 62.100 0.011 0.000 0.967 76 T CB 2.065 70.938 68.868 0.007 0.000 0.960 76 T HN 0.440 nan 8.240 nan 0.000 0.441 77 L N 3.933 125.174 121.223 0.030 0.000 2.305 77 L HA 0.666 5.060 4.340 0.089 0.000 0.284 77 L C -0.444 176.459 176.870 0.056 0.000 1.013 77 L CA 0.078 54.955 54.840 0.062 0.000 0.819 77 L CB 1.341 43.431 42.059 0.051 0.000 1.227 77 L HN 0.653 nan 8.230 nan 0.000 0.417 78 T N 3.392 117.996 114.554 0.084 0.000 2.881 78 T HA 0.393 4.796 4.350 0.089 0.000 0.290 78 T C -0.724 174.039 174.700 0.104 0.000 1.000 78 T CA -0.387 61.751 62.100 0.062 0.000 0.978 78 T CB 0.998 69.889 68.868 0.039 0.000 0.997 78 T HN 0.570 nan 8.240 nan 0.000 0.443 79 c N 3.776 122.410 118.600 0.057 0.000 2.369 79 c HA 0.436 5.060 4.570 0.089 0.000 0.358 79 c C 1.006 175.128 174.090 0.053 0.000 1.274 79 c CA -0.904 55.460 56.329 0.059 0.000 1.935 79 c CB -0.507 41.979 42.510 -0.040 0.000 2.431 79 c HN 0.816 nan 8.230 nan 0.000 0.545 80 K N 1.552 122.001 120.400 0.082 0.000 2.102 80 K HA 0.345 4.718 4.320 0.089 0.000 0.244 80 K C 1.385 178.010 176.600 0.041 0.000 1.021 80 K CA -0.051 56.270 56.287 0.056 0.000 0.913 80 K CB 0.545 33.081 32.500 0.061 0.000 1.062 80 K HN 0.860 nan 8.250 nan 0.000 0.485 81 G N 0.940 109.758 108.800 0.029 0.000 2.534 81 G HA2 -0.180 3.833 3.960 0.089 0.000 0.217 81 G HA3 -0.180 3.833 3.960 0.089 0.000 0.217 81 G C 0.591 175.507 174.900 0.026 0.000 1.128 81 G CA 0.506 45.619 45.100 0.022 0.000 0.784 81 G HN 0.787 nan 8.290 nan 0.000 0.542 82 D N 0.562 120.983 120.400 0.035 0.000 2.344 82 D HA 0.010 4.704 4.640 0.089 0.000 0.242 82 D C -0.121 176.208 176.300 0.048 0.000 1.159 82 D CA -0.341 53.681 54.000 0.036 0.000 0.859 82 D CB -0.337 40.484 40.800 0.035 0.000 0.925 82 D HN 0.003 nan 8.370 nan 0.000 0.510 83 N N 1.822 120.552 118.700 0.050 0.000 2.455 83 N HA 0.068 4.861 4.740 0.089 0.000 0.280 83 N C 0.322 175.853 175.510 0.035 0.000 1.055 83 N CA -0.447 52.637 53.050 0.057 0.000 0.961 83 N CB 1.337 39.859 38.487 0.059 0.000 1.121 83 N HN 0.297 nan 8.380 nan 0.000 0.476 84 N N 0.594 119.315 118.700 0.035 0.000 2.294 84 N HA 0.123 4.917 4.740 0.089 0.000 0.248 84 N C 0.966 176.484 175.510 0.014 0.000 1.300 84 N CA -0.307 52.756 53.050 0.021 0.000 0.925 84 N CB 0.151 38.651 38.487 0.021 0.000 1.188 84 N HN 0.410 nan 8.380 nan 0.000 0.512 85 A N -0.320 122.503 122.820 0.005 0.000 1.908 85 A HA -0.191 4.182 4.320 0.089 0.000 0.218 85 A C 2.562 180.141 177.584 -0.008 0.000 1.181 85 A CA 1.843 53.878 52.037 -0.003 0.000 0.627 85 A CB -1.408 17.589 19.000 -0.005 0.000 0.818 85 A HN 0.846 nan 8.150 nan 0.000 0.445 86 c N -0.711 117.888 118.600 -0.003 0.000 2.413 86 c HA 0.036 4.659 4.570 0.089 0.000 0.277 86 c C 3.167 177.257 174.090 0.001 0.000 1.228 86 c CA 1.515 57.840 56.329 -0.008 0.000 1.731 86 c CB -1.365 41.145 42.510 -0.000 0.000 2.042 86 c HN 0.698 nan 8.230 nan 0.000 0.468 87 A N 0.326 123.166 122.820 0.034 0.000 1.933 87 A HA 0.103 4.476 4.320 0.089 0.000 0.218 87 A C 2.474 180.064 177.584 0.010 0.000 1.175 87 A CA 2.380 54.468 52.037 0.084 0.000 0.628 87 A CB -1.161 17.915 19.000 0.127 0.000 0.814 87 A HN 0.920 nan 8.150 nan 0.000 0.444 88 A N -0.593 122.219 122.820 -0.013 0.000 1.873 88 A HA -0.046 4.327 4.320 0.089 0.000 0.215 88 A C 2.460 179.991 177.584 -0.088 0.000 1.186 88 A CA 2.030 54.037 52.037 -0.049 0.000 0.616 88 A CB -0.880 18.106 19.000 -0.024 0.000 0.823 88 A HN 0.454 nan 8.150 nan 0.000 0.442 89 S N -0.333 115.327 115.700 -0.067 0.000 2.356 89 S HA -0.136 4.387 4.470 0.089 0.000 0.223 89 S C 1.924 176.462 174.600 -0.104 0.000 1.032 89 S CA 1.523 59.679 58.200 -0.073 0.000 1.005 89 S CB -0.548 62.621 63.200 -0.052 0.000 0.867 89 S HN 0.339 nan 8.310 nan 0.000 0.449 90 V N 0.823 120.666 119.914 -0.118 0.000 2.295 90 V HA -0.222 3.951 4.120 0.089 0.000 0.246 90 V C 2.566 178.478 176.094 -0.304 0.000 1.049 90 V CA 1.627 63.841 62.300 -0.144 0.000 1.024 90 V CB -0.893 30.875 31.823 -0.092 0.000 0.648 90 V HN 0.701 nan 8.190 nan 0.000 0.447 91 c N 0.426 118.667 118.600 -0.599 0.000 2.401 91 c HA -0.237 4.386 4.570 0.089 0.000 0.276 91 c C 2.611 176.418 174.090 -0.471 0.000 1.233 91 c CA 1.927 57.640 56.329 -1.026 0.000 1.753 91 c CB -1.071 40.933 42.510 -0.843 0.000 2.029 91 c HN 0.725 nan 8.230 nan 0.000 0.478 92 D N -0.815 119.426 120.400 -0.265 0.000 2.117 92 D HA -0.107 4.587 4.640 0.089 0.000 0.198 92 D C 2.197 178.425 176.300 -0.120 0.000 0.982 92 D CA 1.616 55.522 54.000 -0.157 0.000 0.828 92 D CB -0.226 40.513 40.800 -0.102 0.000 0.967 92 D HN 0.592 nan 8.370 nan 0.000 0.464 93 c N 0.490 119.035 118.600 -0.092 0.000 2.413 93 c HA -0.133 4.490 4.570 0.089 0.000 0.277 93 c C 2.256 176.338 174.090 -0.014 0.000 1.228 93 c CA 0.755 57.069 56.329 -0.025 0.000 1.731 93 c CB -0.914 41.622 42.510 0.043 0.000 2.042 93 c HN 0.424 nan 8.230 nan 0.000 0.468 94 D N 0.013 120.363 120.400 -0.083 0.000 2.084 94 D HA -0.129 4.565 4.640 0.089 0.000 0.194 94 D C 2.320 178.541 176.300 -0.131 0.000 0.990 94 D CA 1.056 54.948 54.000 -0.181 0.000 0.826 94 D CB -0.539 40.206 40.800 -0.093 0.000 0.971 94 D HN 0.450 nan 8.370 nan 0.000 0.453 95 R N 0.320 120.731 120.500 -0.149 0.000 2.083 95 R HA -0.097 4.296 4.340 0.089 0.000 0.237 95 R C 2.426 178.655 176.300 -0.119 0.000 1.137 95 R CA 0.963 56.992 56.100 -0.118 0.000 0.951 95 R CB -0.385 29.848 30.300 -0.111 0.000 0.851 95 R HN 0.195 nan 8.270 nan 0.000 0.434 96 L N 0.063 121.220 121.223 -0.111 0.000 2.083 96 L HA -0.123 4.270 4.340 0.089 0.000 0.209 96 L C 2.693 179.475 176.870 -0.148 0.000 1.083 96 L CA 1.191 55.973 54.840 -0.098 0.000 0.752 96 L CB -0.499 41.521 42.059 -0.065 0.000 0.899 96 L HN 0.335 nan 8.230 nan 0.000 0.433 97 A N 0.050 122.729 122.820 -0.235 0.000 1.898 97 A HA -0.106 4.268 4.320 0.089 0.000 0.216 97 A C 2.543 179.648 177.584 -0.798 0.000 1.181 97 A CA 1.529 53.274 52.037 -0.487 0.000 0.620 97 A CB -0.624 17.926 19.000 -0.749 0.000 0.819 97 A HN 0.373 nan 8.150 nan 0.000 0.442 98 A N -0.137 122.357 122.820 -0.542 0.000 1.933 98 A HA -0.067 4.306 4.320 0.089 0.000 0.218 98 A C 2.100 179.524 177.584 -0.266 0.000 1.175 98 A CA 1.495 53.236 52.037 -0.493 0.000 0.628 98 A CB -0.579 18.263 19.000 -0.263 0.000 0.814 98 A HN 0.492 nan 8.150 nan 0.000 0.444 99 I N -1.171 119.296 120.570 -0.172 0.000 2.252 99 I HA -0.284 3.939 4.170 0.089 0.000 0.245 99 I C 2.661 178.759 176.117 -0.031 0.000 1.102 99 I CA 1.137 62.391 61.300 -0.078 0.000 1.385 99 I CB -0.357 37.609 38.000 -0.058 0.000 1.064 99 I HN 0.528 nan 8.210 nan 0.000 0.414 100 c N 0.722 119.298 118.600 -0.039 0.000 2.429 100 c HA -0.211 4.412 4.570 0.089 0.000 0.277 100 c C 2.823 177.044 174.090 0.219 0.000 1.262 100 c CA 0.677 57.050 56.329 0.073 0.000 1.733 100 c CB -1.052 41.508 42.510 0.083 0.000 2.010 100 c HN 0.429 nan 8.230 nan 0.000 0.483 101 F N 1.768 121.674 119.950 -0.073 0.000 2.126 101 F HA -0.035 4.538 4.527 0.077 0.000 0.299 101 F C 2.609 178.392 175.800 -0.027 0.000 1.096 101 F CA 1.204 59.148 58.000 -0.094 0.000 1.255 101 F CB -1.630 37.141 39.000 -0.382 0.000 0.997 101 F HN 0.308 nan 8.300 nan 0.000 0.479 102 A N -0.188 122.718 122.820 0.143 0.000 1.969 102 A HA 0.015 4.388 4.320 0.089 0.000 0.218 102 A C 2.479 180.116 177.584 0.088 0.000 1.169 102 A CA 1.665 53.755 52.037 0.089 0.000 0.635 102 A CB -1.307 17.715 19.000 0.035 0.000 0.810 102 A HN 0.379 nan 8.150 nan 0.000 0.445 103 G N -1.482 107.369 108.800 0.085 0.000 3.088 103 G HA2 0.439 4.452 3.960 0.089 0.000 0.217 103 G HA3 0.439 4.452 3.960 0.089 0.000 0.217 103 G C 0.466 175.412 174.900 0.077 0.000 1.159 103 G CA 0.646 45.787 45.100 0.069 0.000 0.760 103 G HN 0.749 nan 8.290 nan 0.000 0.550 104 A N 0.979 123.860 122.820 0.102 0.000 2.301 104 A HA 0.725 5.099 4.320 0.089 0.000 0.312 104 A C -2.392 175.244 177.584 0.086 0.000 1.182 104 A CA -1.288 50.801 52.037 0.087 0.000 0.826 104 A CB 0.791 19.844 19.000 0.088 0.000 1.134 104 A HN 0.099 nan 8.150 nan 0.000 0.501 105 P HA 0.147 nan 4.420 nan 0.000 0.268 105 P C -1.206 176.139 177.300 0.075 0.000 1.205 105 P CA 0.375 63.520 63.100 0.076 0.000 0.771 105 P CB 0.137 31.872 31.700 0.059 0.000 0.858 106 Y N 2.829 123.112 120.300 -0.028 0.000 2.342 106 Y HA 0.375 4.978 4.550 0.089 0.000 0.338 106 Y C -0.067 175.859 175.900 0.043 0.000 0.965 106 Y CA -0.743 57.316 58.100 -0.069 0.000 1.159 106 Y CB 0.776 39.134 38.460 -0.170 0.000 1.157 106 Y HN 0.242 nan 8.280 nan 0.000 0.486 107 N N 5.054 123.727 118.700 -0.045 0.000 2.501 107 N HA 0.123 4.916 4.740 0.089 0.000 0.245 107 N C 0.229 175.750 175.510 0.017 0.000 0.974 107 N CA -0.299 52.777 53.050 0.043 0.000 0.941 107 N CB 0.734 39.238 38.487 0.028 0.000 1.122 107 N HN 0.741 nan 8.380 nan 0.000 0.507 108 D N 2.563 123.044 120.400 0.135 0.000 2.228 108 D HA -0.180 4.513 4.640 0.089 0.000 0.203 108 D C 1.296 177.629 176.300 0.055 0.000 0.988 108 D CA 1.090 55.184 54.000 0.156 0.000 0.864 108 D CB 0.132 41.000 40.800 0.114 0.000 0.928 108 D HN 0.687 nan 8.370 nan 0.000 0.469 109 A N 0.953 123.766 122.820 -0.011 0.000 2.015 109 A HA -0.161 4.212 4.320 0.089 0.000 0.219 109 A C 1.815 179.311 177.584 -0.146 0.000 1.163 109 A CA 1.126 53.131 52.037 -0.053 0.000 0.646 109 A CB -0.640 18.330 19.000 -0.050 0.000 0.806 109 A HN 0.261 nan 8.150 nan 0.000 0.448 110 N N -2.195 116.329 118.700 -0.294 0.000 2.398 110 N HA 0.076 4.869 4.740 0.089 0.000 0.188 110 N C -0.152 174.887 175.510 -0.786 0.000 1.122 110 N CA -0.265 52.418 53.050 -0.611 0.000 0.866 110 N CB 0.057 38.015 38.487 -0.882 0.000 0.970 110 N HN 0.583 nan 8.380 nan 0.000 0.462 111 Y N 2.324 122.322 120.300 -0.504 0.000 2.359 111 Y HA 0.000 4.604 4.550 0.090 0.000 0.330 111 Y C 0.875 176.674 175.900 -0.169 0.000 1.143 111 Y CA -0.468 57.489 58.100 -0.240 0.000 1.318 111 Y CB 0.157 38.626 38.460 0.014 0.000 1.234 111 Y HN 0.171 nan 8.280 nan 0.000 0.522 112 N N 4.875 123.083 118.700 -0.819 0.000 2.725 112 N HA -0.251 4.542 4.740 0.089 0.000 0.251 112 N C -0.678 174.650 175.510 -0.303 0.000 1.031 112 N CA 0.431 53.118 53.050 -0.606 0.000 0.720 112 N CB -0.837 37.251 38.487 -0.665 0.000 0.930 112 N HN 0.739 nan 8.380 nan 0.000 0.543 113 I N -2.578 117.830 120.570 -0.270 0.000 2.886 113 I HA 0.262 4.485 4.170 0.089 0.000 0.299 113 I C 0.613 176.639 176.117 -0.150 0.000 1.044 113 I CA -0.516 60.671 61.300 -0.190 0.000 1.310 113 I CB 0.589 38.472 38.000 -0.195 0.000 1.441 113 I HN -0.069 nan 8.210 nan 0.000 0.578 114 D N 3.759 124.091 120.400 -0.114 0.000 2.383 114 D HA 0.174 4.867 4.640 0.089 0.000 0.245 114 D C 0.958 177.205 176.300 -0.089 0.000 1.263 114 D CA 0.048 53.994 54.000 -0.090 0.000 0.936 114 D CB 0.569 41.327 40.800 -0.070 0.000 1.053 114 D HN 0.615 nan 8.370 nan 0.000 0.507 115 L N 3.184 124.351 121.223 -0.094 0.000 2.083 115 L HA -0.167 4.226 4.340 0.089 0.000 0.209 115 L C 2.307 179.131 176.870 -0.077 0.000 1.083 115 L CA 0.949 55.732 54.840 -0.096 0.000 0.752 115 L CB -0.271 41.728 42.059 -0.099 0.000 0.899 115 L HN 0.267 nan 8.230 nan 0.000 0.433 116 K N 0.374 120.737 120.400 -0.062 0.000 2.097 116 K HA -0.092 4.281 4.320 0.089 0.000 0.205 116 K C 2.218 178.792 176.600 -0.043 0.000 1.050 116 K CA 1.379 57.638 56.287 -0.048 0.000 0.938 116 K CB -0.207 32.270 32.500 -0.038 0.000 0.718 116 K HN 0.297 nan 8.250 nan 0.000 0.442 117 A N 0.999 123.791 122.820 -0.046 0.000 1.975 117 A HA -0.003 4.371 4.320 0.089 0.000 0.215 117 A C 1.809 179.368 177.584 -0.042 0.000 1.170 117 A CA 0.771 52.784 52.037 -0.040 0.000 0.656 117 A CB 0.042 19.018 19.000 -0.040 0.000 0.821 117 A HN 0.141 nan 8.150 nan 0.000 0.449 118 R N -2.087 118.380 120.500 -0.054 0.000 2.373 118 R HA 0.165 4.558 4.340 0.089 0.000 0.221 118 R C -0.039 176.228 176.300 -0.054 0.000 0.893 118 R CA 0.346 56.413 56.100 -0.054 0.000 1.049 118 R CB 0.344 30.604 30.300 -0.066 0.000 1.119 118 R HN 0.424 nan 8.270 nan 0.000 0.535 119 c N 1.829 120.390 118.600 -0.066 0.000 2.469 119 c HA 0.378 5.001 4.570 0.089 0.000 0.298 119 c C -0.031 174.022 174.090 -0.062 0.000 1.436 119 c CA -1.117 55.164 56.329 -0.080 0.000 1.783 119 c CB -1.526 40.901 42.510 -0.138 0.000 2.726 119 c HN 0.293 nan 8.230 nan 0.000 0.541 120 N N 0.000 118.678 118.700 -0.036 0.000 1.763 120 N HA 0.000 4.793 4.740 0.089 0.000 0.220 120 N CA 0.000 53.037 53.050 -0.022 0.000 0.885 120 N CB 0.000 38.476 38.487 -0.019 0.000 1.341 120 N HN 0.000 nan 8.380 nan 0.000 0.667