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 3jql_1_A DATA FIRST_RESID 1 DATA SEQUENCE NLYQFKNMIQ cTVPSXRSWA DFADYGcYcG KGGSGTPVDD LDRccQTHDN DATA SEQUENCE cYNEAENISG cRPYFKTYSY 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 0.000 175.495 175.510 -0.025 0.000 1.280 1 N CA 0.000 52.979 53.050 -0.118 0.000 0.885 1 N CB 0.000 38.437 38.487 -0.084 0.000 1.341 2 L N -0.281 120.921 121.223 -0.035 0.000 2.042 2 L HA -0.083 4.337 4.340 0.133 0.000 0.210 2 L C 1.896 178.783 176.870 0.029 0.000 1.076 2 L CA 2.081 56.929 54.840 0.015 0.000 0.749 2 L CB -1.425 40.563 42.059 -0.118 0.000 0.893 2 L HN 0.825 nan 8.230 nan 0.000 0.432 3 Y N 0.826 121.059 120.300 -0.111 0.000 2.165 3 Y HA -0.304 4.325 4.550 0.132 0.000 0.286 3 Y C 2.716 178.553 175.900 -0.105 0.000 1.155 3 Y CA 2.008 60.025 58.100 -0.138 0.000 1.164 3 Y CB -0.172 38.222 38.460 -0.110 0.000 0.978 3 Y HN 0.329 nan 8.280 nan 0.000 0.513 4 Q N -1.218 118.515 119.800 -0.113 0.000 2.079 4 Q HA -0.180 4.240 4.340 0.133 0.000 0.200 4 Q C 2.129 178.056 176.000 -0.122 0.000 0.974 4 Q CA 1.589 57.275 55.803 -0.195 0.000 0.840 4 Q CB -0.492 28.002 28.738 -0.407 0.000 0.898 4 Q HN 0.518 nan 8.270 nan 0.000 0.430 5 F N 2.222 122.071 119.950 -0.167 0.000 2.134 5 F HA -0.198 4.412 4.527 0.139 0.000 0.299 5 F C 2.192 177.894 175.800 -0.163 0.000 1.097 5 F CA 1.542 59.474 58.000 -0.113 0.000 1.264 5 F CB -0.342 38.654 39.000 -0.008 0.000 1.001 5 F HN -0.097 nan 8.300 nan 0.000 0.479 6 K N 0.295 120.540 120.400 -0.258 0.000 2.044 6 K HA -0.240 4.160 4.320 0.133 0.000 0.210 6 K C 1.995 178.367 176.600 -0.379 0.000 1.049 6 K CA 1.865 57.894 56.287 -0.430 0.000 0.927 6 K CB -0.417 31.701 32.500 -0.637 0.000 0.713 6 K HN 0.322 nan 8.250 nan 0.000 0.443 7 N N 0.366 118.843 118.700 -0.371 0.000 2.166 7 N HA -0.138 4.682 4.740 0.133 0.000 0.186 7 N C 1.918 177.386 175.510 -0.070 0.000 1.019 7 N CA 1.490 54.398 53.050 -0.237 0.000 0.856 7 N CB -0.099 38.253 38.487 -0.226 0.000 0.993 7 N HN 0.337 nan 8.380 nan 0.000 0.426 8 M N 0.585 120.161 119.600 -0.040 0.000 2.108 8 M HA -0.142 4.418 4.480 0.133 0.000 0.261 8 M C 2.070 178.317 176.300 -0.088 0.000 1.066 8 M CA 1.407 56.706 55.300 -0.003 0.000 1.107 8 M CB -0.377 32.233 32.600 0.017 0.000 1.356 8 M HN 0.088 nan 8.290 nan 0.000 0.406 9 I N -0.086 120.368 120.570 -0.194 0.000 2.252 9 I HA -0.298 3.952 4.170 0.133 0.000 0.245 9 I C 2.452 178.527 176.117 -0.071 0.000 1.102 9 I CA 1.373 62.550 61.300 -0.204 0.000 1.385 9 I CB -0.463 37.371 38.000 -0.278 0.000 1.064 9 I HN 0.368 nan 8.210 nan 0.000 0.414 10 Q N -0.512 119.262 119.800 -0.043 0.000 2.170 10 Q HA -0.248 4.172 4.340 0.133 0.000 0.203 10 Q C 2.468 178.472 176.000 0.006 0.000 0.976 10 Q CA 1.716 57.527 55.803 0.014 0.000 0.858 10 Q CB -0.326 28.397 28.738 -0.024 0.000 0.907 10 Q HN 0.612 nan 8.270 nan 0.000 0.433 11 c N 0.282 118.876 118.600 -0.010 0.000 2.467 11 c HA -0.039 4.611 4.570 0.133 0.000 0.279 11 c C 2.902 176.992 174.090 0.001 0.000 1.347 11 c CA 1.469 57.800 56.329 0.004 0.000 1.748 11 c CB -0.785 41.739 42.510 0.023 0.000 1.977 11 c HN 0.711 nan 8.230 nan 0.000 0.501 12 T N -2.306 112.237 114.554 -0.018 0.000 3.044 12 T HA 0.121 4.551 4.350 0.133 0.000 0.255 12 T C 0.534 175.231 174.700 -0.006 0.000 1.073 12 T CA 0.793 62.880 62.100 -0.022 0.000 1.125 12 T CB -0.123 68.710 68.868 -0.057 0.000 0.908 12 T HN 0.196 nan 8.240 nan 0.000 0.480 13 V N 3.526 123.442 119.914 0.003 0.000 2.361 13 V HA 0.339 4.539 4.120 0.133 0.000 0.252 13 V C -1.824 174.315 176.094 0.074 0.000 0.986 13 V CA -1.486 60.848 62.300 0.056 0.000 1.033 13 V CB 0.990 32.875 31.823 0.104 0.000 1.282 13 V HN 0.240 nan 8.190 nan 0.000 0.514 14 P HA -0.024 nan 4.420 nan 0.000 0.229 14 P C 0.964 178.284 177.300 0.033 0.000 1.160 14 P CA 0.653 63.778 63.100 0.042 0.000 0.777 14 P CB 0.331 32.047 31.700 0.026 0.000 0.814 18 S N 2.195 117.828 115.700 -0.112 0.000 2.546 18 S HA -0.019 4.531 4.470 0.133 0.000 0.290 18 S C 1.519 176.074 174.600 -0.074 0.000 1.290 18 S CA -0.301 57.827 58.200 -0.121 0.000 1.069 18 S CB 0.213 63.253 63.200 -0.266 0.000 0.846 18 S HN 0.703 nan 8.310 nan 0.000 0.495 19 W N 4.627 125.951 121.300 0.039 0.000 2.341 19 W HA -0.153 4.584 4.660 0.128 0.000 0.283 19 W C 1.576 178.162 176.519 0.111 0.000 1.215 19 W CA 0.918 58.327 57.345 0.108 0.000 1.211 19 W CB -1.652 27.820 29.460 0.020 0.000 1.131 19 W HN 0.830 nan 8.180 nan 0.000 0.552 20 A N 1.765 124.093 122.820 -0.820 0.000 2.024 20 A HA -0.234 4.166 4.320 0.133 0.000 0.220 20 A C 1.633 179.074 177.584 -0.238 0.000 1.164 20 A CA 2.124 53.722 52.037 -0.732 0.000 0.643 20 A CB -0.897 17.597 19.000 -0.843 0.000 0.806 20 A HN 0.189 nan 8.150 nan 0.000 0.451 21 D N -0.843 119.379 120.400 -0.297 0.000 2.221 21 D HA -0.118 4.602 4.640 0.133 0.000 0.204 21 D C 0.933 177.106 176.300 -0.212 0.000 0.982 21 D CA 1.124 54.910 54.000 -0.358 0.000 0.857 21 D CB -0.320 39.975 40.800 -0.841 0.000 0.934 21 D HN 0.581 nan 8.370 nan 0.000 0.475 22 F N -0.219 119.743 119.950 0.021 0.000 2.727 22 F HA 0.335 4.940 4.527 0.130 0.000 0.302 22 F C 2.052 177.861 175.800 0.015 0.000 1.097 22 F CA -0.184 57.773 58.000 -0.072 0.000 1.330 22 F CB 0.030 38.876 39.000 -0.257 0.000 1.084 22 F HN -0.119 nan 8.300 nan 0.000 0.578 23 A N -1.204 121.736 122.820 0.200 0.000 2.178 23 A HA 0.045 4.446 4.320 0.133 0.000 0.211 23 A C 0.259 177.912 177.584 0.115 0.000 1.157 23 A CA 0.904 53.044 52.037 0.171 0.000 0.780 23 A CB -0.055 19.024 19.000 0.133 0.000 0.828 23 A HN 0.165 nan 8.150 nan 0.000 0.476 24 D N -1.720 118.739 120.400 0.098 0.000 2.584 24 D HA 0.289 5.010 4.640 0.133 0.000 0.238 24 D C -1.812 174.446 176.300 -0.070 0.000 1.302 24 D CA -0.189 53.778 54.000 -0.055 0.000 0.884 24 D CB -0.052 40.605 40.800 -0.238 0.000 1.456 24 D HN 0.137 nan 8.370 nan 0.000 0.528 25 Y N 2.089 122.329 120.300 -0.100 0.000 2.433 25 Y HA 0.513 5.139 4.550 0.127 0.000 0.337 25 Y C 0.591 176.443 175.900 -0.080 0.000 1.026 25 Y CA 0.574 58.608 58.100 -0.110 0.000 1.037 25 Y CB 1.546 39.940 38.460 -0.111 0.000 1.245 25 Y HN 0.502 nan 8.280 nan 0.000 0.443 26 G N 2.531 111.111 108.800 -0.367 0.000 2.601 26 G HA2 -0.315 3.725 3.960 0.133 0.000 0.261 26 G HA3 -0.315 3.725 3.960 0.133 0.000 0.261 26 G C 0.746 175.604 174.900 -0.070 0.000 1.289 26 G CA -0.057 44.933 45.100 -0.184 0.000 0.920 26 G HN 0.988 nan 8.290 nan 0.000 0.571 27 c N -1.185 117.411 118.600 -0.007 0.000 2.514 27 c HA 0.335 4.985 4.570 0.133 0.000 0.271 27 c C 2.035 175.948 174.090 -0.294 0.000 1.399 27 c CA 1.514 57.749 56.329 -0.157 0.000 1.765 27 c CB -1.204 41.188 42.510 -0.196 0.000 1.893 27 c HN 0.498 nan 8.230 nan 0.000 0.531 28 Y N -1.839 118.509 120.300 0.079 0.000 2.452 28 Y HA 0.227 4.805 4.550 0.047 0.000 0.262 28 Y C 1.429 177.419 175.900 0.150 0.000 1.089 28 Y CA -0.246 57.923 58.100 0.114 0.000 1.262 28 Y CB -0.169 38.364 38.460 0.123 0.000 1.236 28 Y HN 0.067 nan 8.280 nan 0.000 0.512 29 c N 2.526 121.301 118.600 0.291 0.000 2.345 29 c HA 0.684 5.334 4.570 0.133 0.000 0.349 29 c C 1.147 175.353 174.090 0.192 0.000 1.130 29 c CA 0.291 56.771 56.329 0.252 0.000 1.574 29 c CB -1.587 41.045 42.510 0.205 0.000 2.108 29 c HN 0.781 nan 8.230 nan 0.000 0.516 30 G N 2.839 111.759 108.800 0.200 0.000 2.250 30 G HA2 -0.062 3.978 3.960 0.133 0.000 0.252 30 G HA3 -0.062 3.978 3.960 0.133 0.000 0.252 30 G C 0.581 175.569 174.900 0.147 0.000 1.325 30 G CA 0.012 45.202 45.100 0.150 0.000 1.091 30 G HN 0.462 nan 8.290 nan 0.000 0.476 31 K N 0.432 120.895 120.400 0.106 0.000 2.113 31 K HA 0.030 4.430 4.320 0.133 0.000 0.208 31 K C 1.501 178.149 176.600 0.081 0.000 1.047 31 K CA 1.653 58.006 56.287 0.110 0.000 0.928 31 K CB -0.899 31.644 32.500 0.071 0.000 0.716 31 K HN 1.014 nan 8.250 nan 0.000 0.446 32 G N -0.624 108.187 108.800 0.019 0.000 2.544 32 G HA2 0.337 4.377 3.960 0.133 0.000 0.242 32 G HA3 0.337 4.377 3.960 0.133 0.000 0.242 32 G C 0.146 174.989 174.900 -0.095 0.000 1.247 32 G CA -0.041 45.016 45.100 -0.071 0.000 0.840 32 G HN 0.384 nan 8.290 nan 0.000 0.578 33 G N -0.649 108.025 108.800 -0.210 0.000 5.528 33 G HA2 0.530 4.570 3.960 0.133 0.000 0.194 33 G HA3 0.530 4.570 3.960 0.133 0.000 0.194 33 G C -0.164 174.606 174.900 -0.218 0.000 0.679 33 G CA 0.675 45.677 45.100 -0.164 0.000 0.640 33 G HN 1.399 nan 8.290 nan 0.000 0.397 34 S N -1.100 114.243 115.700 -0.596 0.000 2.615 34 S HA 0.945 5.495 4.470 0.133 0.000 0.269 34 S C 0.205 174.627 174.600 -0.296 0.000 1.161 34 S CA 0.200 58.246 58.200 -0.256 0.000 0.817 34 S CB 2.008 65.151 63.200 -0.095 0.000 1.131 34 S HN 2.110 nan 8.310 nan 0.000 0.467 35 G N 0.339 109.144 108.800 0.009 0.000 2.685 35 G HA2 0.073 4.113 3.960 0.133 0.000 0.387 35 G HA3 0.073 4.113 3.960 0.133 0.000 0.387 35 G C -0.435 174.588 174.900 0.206 0.000 1.324 35 G CA -0.434 44.699 45.100 0.054 0.000 0.878 35 G HN 1.428 nan 8.290 nan 0.000 0.527 36 T N 3.500 118.138 114.554 0.139 0.000 2.814 36 T HA 0.519 4.949 4.350 0.133 0.000 0.297 36 T C -1.999 172.822 174.700 0.203 0.000 0.956 36 T CA -0.151 62.039 62.100 0.150 0.000 1.123 36 T CB 1.207 70.120 68.868 0.076 0.000 0.902 36 T HN 0.532 nan 8.240 nan 0.000 0.528 37 P HA 0.053 nan 4.420 nan 0.000 0.268 37 P C 1.156 178.529 177.300 0.122 0.000 1.204 37 P CA -0.346 62.890 63.100 0.226 0.000 0.768 37 P CB 0.458 32.219 31.700 0.103 0.000 0.842 38 V N -0.559 119.416 119.914 0.101 0.000 2.951 38 V HA 0.046 4.246 4.120 0.133 0.000 0.255 38 V C 0.462 176.581 176.094 0.042 0.000 1.088 38 V CA 1.542 63.864 62.300 0.037 0.000 1.109 38 V CB -1.038 30.764 31.823 -0.035 0.000 0.724 38 V HN 0.622 nan 8.190 nan 0.000 0.471 39 D N -1.921 118.528 120.400 0.081 0.000 2.865 39 D HA 0.116 4.836 4.640 0.133 0.000 0.343 39 D C 0.517 176.875 176.300 0.097 0.000 1.372 39 D CA 0.130 54.179 54.000 0.082 0.000 0.862 39 D CB 0.619 41.473 40.800 0.089 0.000 1.425 39 D HN -0.030 nan 8.370 nan 0.000 0.501 40 D N -0.826 119.624 120.400 0.084 0.000 2.104 40 D HA -0.166 4.554 4.640 0.133 0.000 0.194 40 D C 1.886 178.244 176.300 0.096 0.000 0.994 40 D CA 1.615 55.662 54.000 0.078 0.000 0.830 40 D CB -0.031 40.810 40.800 0.068 0.000 0.959 40 D HN 0.224 nan 8.370 nan 0.000 0.452 41 L N 0.590 121.866 121.223 0.089 0.000 2.046 41 L HA -0.118 4.303 4.340 0.133 0.000 0.208 41 L C 1.715 178.652 176.870 0.110 0.000 1.077 41 L CA 1.961 56.825 54.840 0.039 0.000 0.747 41 L CB -0.991 40.933 42.059 -0.226 0.000 0.896 41 L HN 0.027 nan 8.230 nan 0.000 0.432 42 D N -0.636 119.889 120.400 0.209 0.000 2.144 42 D HA -0.181 4.539 4.640 0.133 0.000 0.199 42 D C 2.301 178.696 176.300 0.158 0.000 0.984 42 D CA 1.077 55.227 54.000 0.251 0.000 0.834 42 D CB 0.042 41.000 40.800 0.264 0.000 0.955 42 D HN 0.330 nan 8.370 nan 0.000 0.465 43 R N -0.497 120.061 120.500 0.097 0.000 2.096 43 R HA -0.082 4.338 4.340 0.133 0.000 0.235 43 R C 2.589 178.917 176.300 0.047 0.000 1.127 43 R CA 1.130 57.243 56.100 0.022 0.000 0.968 43 R CB -0.563 29.750 30.300 0.022 0.000 0.861 43 R HN 0.302 nan 8.270 nan 0.000 0.440 44 c N -0.137 118.543 118.600 0.133 0.000 2.413 44 c HA -0.176 4.475 4.570 0.133 0.000 0.276 44 c C 2.901 177.136 174.090 0.243 0.000 1.248 44 c CA 0.377 56.827 56.329 0.202 0.000 1.742 44 c CB -0.887 41.855 42.510 0.388 0.000 2.017 44 c HN 0.616 nan 8.230 nan 0.000 0.481 45 c N -0.320 118.456 118.600 0.294 0.000 2.450 45 c HA -0.112 4.538 4.570 0.133 0.000 0.279 45 c C 2.770 176.968 174.090 0.180 0.000 1.335 45 c CA 0.905 57.425 56.329 0.319 0.000 1.749 45 c CB -1.535 41.187 42.510 0.353 0.000 1.963 45 c HN 0.688 nan 8.230 nan 0.000 0.501 46 Q N 0.808 120.558 119.800 -0.083 0.000 2.050 46 Q HA -0.192 4.228 4.340 0.133 0.000 0.202 46 Q C 2.062 177.939 176.000 -0.206 0.000 0.980 46 Q CA 2.115 57.608 55.803 -0.516 0.000 0.840 46 Q CB -0.212 27.964 28.738 -0.938 0.000 0.898 46 Q HN 0.604 nan 8.270 nan 0.000 0.424 47 T N 0.499 114.994 114.554 -0.098 0.000 2.720 47 T HA -0.212 4.218 4.350 0.133 0.000 0.268 47 T C 1.580 176.263 174.700 -0.029 0.000 1.037 47 T CA 1.448 63.517 62.100 -0.052 0.000 1.144 47 T CB -0.500 68.354 68.868 -0.025 0.000 0.864 47 T HN 0.463 nan 8.240 nan 0.000 0.444 48 H N 1.083 120.095 119.070 -0.097 0.000 2.321 48 H HA -0.116 4.527 4.556 0.145 0.000 0.300 48 H C 1.832 177.028 175.328 -0.219 0.000 1.087 48 H CA 1.825 57.757 56.048 -0.193 0.000 1.319 48 H CB -0.164 29.478 29.762 -0.201 0.000 1.379 48 H HN 0.243 nan 8.280 nan 0.000 0.501 49 D N 0.226 120.596 120.400 -0.049 0.000 2.104 49 D HA -0.138 4.582 4.640 0.133 0.000 0.194 49 D C 2.014 178.321 176.300 0.012 0.000 0.994 49 D CA 1.037 55.046 54.000 0.016 0.000 0.830 49 D CB -0.390 40.555 40.800 0.242 0.000 0.959 49 D HN 0.360 nan 8.370 nan 0.000 0.452 50 N N -0.321 118.376 118.700 -0.005 0.000 2.166 50 N HA -0.132 4.688 4.740 0.133 0.000 0.186 50 N C 1.835 177.341 175.510 -0.007 0.000 1.019 50 N CA 0.549 53.600 53.050 0.003 0.000 0.856 50 N CB -0.769 37.706 38.487 -0.021 0.000 0.993 50 N HN 0.238 nan 8.380 nan 0.000 0.426 51 c N 0.028 118.596 118.600 -0.054 0.000 2.429 51 c HA -0.123 4.527 4.570 0.133 0.000 0.277 51 c C 2.343 176.460 174.090 0.045 0.000 1.262 51 c CA 0.460 56.762 56.329 -0.044 0.000 1.733 51 c CB -1.355 41.087 42.510 -0.112 0.000 2.010 51 c HN 0.383 nan 8.230 nan 0.000 0.483 52 Y N 1.790 121.963 120.300 -0.212 0.000 2.181 52 Y HA -0.097 4.520 4.550 0.111 0.000 0.288 52 Y C 2.494 178.350 175.900 -0.072 0.000 1.146 52 Y CA 1.733 59.742 58.100 -0.152 0.000 1.164 52 Y CB -1.091 37.288 38.460 -0.136 0.000 0.982 52 Y HN 0.415 nan 8.280 nan 0.000 0.515 53 N N 0.179 118.950 118.700 0.119 0.000 2.149 53 N HA -0.175 4.645 4.740 0.133 0.000 0.188 53 N C 1.899 177.424 175.510 0.026 0.000 1.019 53 N CA 1.430 54.516 53.050 0.060 0.000 0.857 53 N CB -0.312 38.211 38.487 0.060 0.000 0.997 53 N HN 0.352 nan 8.380 nan 0.000 0.426 54 E N 0.757 120.969 120.200 0.020 0.000 2.047 54 E HA 0.055 4.485 4.350 0.133 0.000 0.191 54 E C 1.785 178.380 176.600 -0.009 0.000 0.987 54 E CA 1.180 57.582 56.400 0.003 0.000 0.799 54 E CB -0.359 29.339 29.700 -0.003 0.000 0.752 54 E HN 0.299 nan 8.360 nan 0.000 0.449 55 A N 0.569 123.380 122.820 -0.015 0.000 1.972 55 A HA -0.212 4.189 4.320 0.133 0.000 0.219 55 A C 1.968 179.525 177.584 -0.046 0.000 1.169 55 A CA 1.744 53.757 52.037 -0.040 0.000 0.635 55 A CB -0.620 18.338 19.000 -0.071 0.000 0.810 55 A HN 0.327 nan 8.150 nan 0.000 0.446 56 E N 0.077 120.251 120.200 -0.044 0.000 2.333 56 E HA -0.159 4.271 4.350 0.133 0.000 0.198 56 E C 1.308 177.892 176.600 -0.026 0.000 1.007 56 E CA 0.930 57.305 56.400 -0.042 0.000 0.845 56 E CB -0.138 29.541 29.700 -0.036 0.000 0.766 56 E HN 0.586 nan 8.360 nan 0.000 0.507 57 N N 0.264 118.953 118.700 -0.018 0.000 2.381 57 N HA -0.037 4.783 4.740 0.133 0.000 0.182 57 N C 0.183 175.684 175.510 -0.015 0.000 1.025 57 N CA 0.581 53.623 53.050 -0.013 0.000 0.888 57 N CB 0.028 38.510 38.487 -0.009 0.000 0.965 57 N HN 0.163 nan 8.380 nan 0.000 0.438 58 I N 0.703 121.262 120.570 -0.018 0.000 2.533 58 I HA -0.043 4.207 4.170 0.133 0.000 0.284 58 I C 0.781 176.889 176.117 -0.015 0.000 1.109 58 I CA -0.153 61.137 61.300 -0.016 0.000 1.412 58 I CB 0.568 38.557 38.000 -0.018 0.000 1.396 58 I HN -0.058 nan 8.210 nan 0.000 0.543 59 S N 4.996 120.689 115.700 -0.012 0.000 2.544 59 S HA 0.254 4.804 4.470 0.133 0.000 0.290 59 S C 1.131 175.724 174.600 -0.011 0.000 1.276 59 S CA 0.602 58.795 58.200 -0.012 0.000 1.075 59 S CB -0.001 63.194 63.200 -0.010 0.000 0.849 59 S HN 1.078 nan 8.310 nan 0.000 0.494 60 G N 3.095 111.887 108.800 -0.013 0.000 2.159 60 G HA2 -0.255 3.785 3.960 0.133 0.000 0.256 60 G HA3 -0.255 3.785 3.960 0.133 0.000 0.256 60 G C 0.344 175.240 174.900 -0.006 0.000 0.977 60 G CA 0.101 45.195 45.100 -0.011 0.000 0.652 60 G HN 1.009 nan 8.290 nan 0.000 0.531 61 c N 1.748 120.341 118.600 -0.012 0.000 2.246 61 c HA 0.768 5.418 4.570 0.133 0.000 0.329 61 c C 0.817 174.892 174.090 -0.025 0.000 1.221 61 c CA -0.790 55.529 56.329 -0.016 0.000 1.697 61 c CB -0.522 41.971 42.510 -0.028 0.000 2.312 61 c HN 0.395 nan 8.230 nan 0.000 0.509 62 R N 5.923 126.423 120.500 0.001 0.000 2.363 62 R HA 0.244 4.664 4.340 0.133 0.000 0.297 62 R C -2.141 174.165 176.300 0.009 0.000 1.208 62 R CA -1.323 54.800 56.100 0.038 0.000 1.121 62 R CB 1.121 31.504 30.300 0.139 0.000 1.124 62 R HN 0.477 nan 8.270 nan 0.000 0.561 63 P HA -0.207 nan 4.420 nan 0.000 0.217 63 P C 0.478 177.635 177.300 -0.240 0.000 1.148 63 P CA 1.316 64.143 63.100 -0.454 0.000 0.828 63 P CB 0.110 31.074 31.700 -1.228 0.000 0.783 64 Y N -3.089 117.027 120.300 -0.307 0.000 2.421 64 Y HA -0.089 4.532 4.550 0.119 0.000 0.292 64 Y C 1.478 176.989 175.900 -0.647 0.000 1.136 64 Y CA 0.210 58.056 58.100 -0.424 0.000 1.255 64 Y CB -0.213 37.877 38.460 -0.618 0.000 0.991 64 Y HN -0.045 nan 8.280 nan 0.000 0.552 65 F N -0.999 119.022 119.950 0.119 0.000 2.752 65 F HA 0.176 4.782 4.527 0.131 0.000 0.310 65 F C 0.793 176.599 175.800 0.009 0.000 1.097 65 F CA -0.477 57.560 58.000 0.061 0.000 1.238 65 F CB 0.191 39.221 39.000 0.051 0.000 1.061 65 F HN -0.392 nan 8.300 nan 0.000 0.591 66 K N 1.856 122.330 120.400 0.123 0.000 2.402 66 K HA 0.139 4.539 4.320 0.133 0.000 0.285 66 K C -0.379 176.218 176.600 -0.006 0.000 1.054 66 K CA 0.353 56.683 56.287 0.073 0.000 1.001 66 K CB 0.127 32.669 32.500 0.070 0.000 0.946 66 K HN -0.073 nan 8.250 nan 0.000 0.473 67 T N 6.467 121.014 114.554 -0.012 0.000 2.737 67 T HA 0.213 4.643 4.350 0.133 0.000 0.296 67 T C -0.465 174.222 174.700 -0.021 0.000 0.922 67 T CA -0.211 61.831 62.100 -0.097 0.000 1.079 67 T CB -0.303 68.549 68.868 -0.026 0.000 0.892 67 T HN 0.488 nan 8.240 nan 0.000 0.514 68 Y N 0.802 121.152 120.300 0.084 0.000 2.654 68 Y HA 0.801 5.428 4.550 0.129 0.000 0.328 68 Y C 0.383 176.380 175.900 0.161 0.000 1.174 68 Y CA -2.045 56.106 58.100 0.087 0.000 1.293 68 Y CB 0.509 38.995 38.460 0.042 0.000 1.464 68 Y HN 0.412 nan 8.280 nan 0.000 0.559 69 S N 1.078 117.053 115.700 0.458 0.000 2.456 69 S HA 0.658 5.208 4.470 0.133 0.000 0.316 69 S C -1.583 173.267 174.600 0.416 0.000 1.089 69 S CA -0.441 57.965 58.200 0.343 0.000 1.101 69 S CB -0.551 62.754 63.200 0.175 0.000 0.995 69 S HN 0.754 nan 8.310 nan 0.000 0.468 70 Y N 1.432 121.846 120.300 0.189 0.000 2.670 70 Y HA 0.766 5.400 4.550 0.140 0.000 0.334 70 Y C -1.136 174.815 175.900 0.085 0.000 1.185 70 Y CA -1.242 56.937 58.100 0.131 0.000 1.053 70 Y CB 0.819 39.391 38.460 0.187 0.000 1.298 70 Y HN 0.554 nan 8.280 nan 0.000 0.459 71 E N 0.939 121.080 120.200 -0.098 0.000 2.293 71 E HA 0.602 5.032 4.350 0.133 0.000 0.270 71 E C -2.003 174.567 176.600 -0.050 0.000 0.879 71 E CA -0.939 55.339 56.400 -0.202 0.000 0.756 71 E CB 2.216 31.864 29.700 -0.087 0.000 1.208 71 E HN 0.917 nan 8.360 nan 0.000 0.428 72 c N 3.870 122.421 118.600 -0.082 0.000 2.356 72 c HA 0.694 5.344 4.570 0.133 0.000 0.324 72 c C -1.042 173.038 174.090 -0.017 0.000 1.167 72 c CA 0.010 56.349 56.329 0.017 0.000 1.420 72 c CB -0.557 42.003 42.510 0.084 0.000 2.036 72 c HN 0.694 nan 8.230 nan 0.000 0.435 73 T N 2.126 116.675 114.554 -0.008 0.000 2.956 73 T HA 0.500 4.930 4.350 0.133 0.000 0.312 73 T C -0.398 174.299 174.700 -0.005 0.000 1.151 73 T CA -0.466 61.626 62.100 -0.013 0.000 1.024 73 T CB 1.425 70.281 68.868 -0.021 0.000 1.140 73 T HN 0.688 nan 8.240 nan 0.000 0.473 74 Q N 0.635 120.432 119.800 -0.004 0.000 2.457 74 Q HA -0.220 4.200 4.340 0.133 0.000 0.283 74 Q C 1.112 177.112 176.000 0.001 0.000 1.234 74 Q CA 1.155 56.957 55.803 -0.002 0.000 0.877 74 Q CB -1.916 26.820 28.738 -0.003 0.000 1.250 74 Q HN 1.951 nan 8.270 nan 0.000 0.481 75 G N -1.501 107.301 108.800 0.003 0.000 2.143 75 G HA2 -0.280 3.760 3.960 0.133 0.000 0.249 75 G HA3 -0.280 3.760 3.960 0.133 0.000 0.249 75 G C -0.007 174.896 174.900 0.005 0.000 0.981 75 G CA 0.302 45.405 45.100 0.004 0.000 0.665 75 G HN 0.362 nan 8.290 nan 0.000 0.528 76 T N 1.074 115.633 114.554 0.008 0.000 2.991 76 T HA 0.595 5.025 4.350 0.133 0.000 0.303 76 T C -0.396 174.319 174.700 0.025 0.000 1.015 76 T CA -0.758 61.348 62.100 0.011 0.000 1.007 76 T CB 2.110 70.982 68.868 0.006 0.000 1.034 76 T HN 0.161 nan 8.240 nan 0.000 0.446 77 L N 3.393 124.634 121.223 0.030 0.000 2.292 77 L HA 0.593 5.013 4.340 0.133 0.000 0.284 77 L C 0.205 177.103 176.870 0.047 0.000 1.065 77 L CA -0.034 54.844 54.840 0.062 0.000 0.806 77 L CB 1.040 43.130 42.059 0.052 0.000 1.175 77 L HN 0.784 nan 8.230 nan 0.000 0.431 78 T N 1.651 116.249 114.554 0.074 0.000 3.066 78 T HA 0.215 4.646 4.350 0.133 0.000 0.318 78 T C -0.226 174.521 174.700 0.077 0.000 0.979 78 T CA -0.412 61.718 62.100 0.049 0.000 1.025 78 T CB 0.772 69.657 68.868 0.028 0.000 1.002 78 T HN 0.519 nan 8.240 nan 0.000 0.453 79 c N 4.528 123.151 118.600 0.038 0.000 2.627 79 c HA 0.250 4.900 4.570 0.133 0.000 0.404 79 c C 1.199 175.311 174.090 0.035 0.000 1.340 79 c CA -0.651 55.694 56.329 0.028 0.000 1.758 79 c CB -0.996 41.473 42.510 -0.069 0.000 2.501 79 c HN 0.742 nan 8.230 nan 0.000 0.588 80 K N 2.005 122.445 120.400 0.067 0.000 2.107 80 K HA 0.312 4.712 4.320 0.133 0.000 0.251 80 K C 1.401 178.022 176.600 0.036 0.000 1.012 80 K CA -0.035 56.282 56.287 0.049 0.000 0.920 80 K CB 0.624 33.160 32.500 0.059 0.000 1.033 80 K HN 0.843 nan 8.250 nan 0.000 0.478 81 G N 1.086 109.902 108.800 0.026 0.000 2.559 81 G HA2 -0.191 3.849 3.960 0.133 0.000 0.216 81 G HA3 -0.191 3.849 3.960 0.133 0.000 0.216 81 G C 0.645 175.559 174.900 0.024 0.000 1.126 81 G CA 0.531 45.643 45.100 0.019 0.000 0.778 81 G HN 0.761 nan 8.290 nan 0.000 0.543 82 D N 0.243 120.663 120.400 0.034 0.000 2.336 82 D HA -0.003 4.717 4.640 0.133 0.000 0.229 82 D C 0.204 176.531 176.300 0.046 0.000 1.061 82 D CA -0.360 53.662 54.000 0.036 0.000 0.875 82 D CB -0.314 40.508 40.800 0.037 0.000 0.904 82 D HN -0.015 nan 8.370 nan 0.000 0.525 83 N N 2.050 120.779 118.700 0.049 0.000 2.520 83 N HA 0.046 4.866 4.740 0.133 0.000 0.273 83 N C 0.465 175.996 175.510 0.035 0.000 1.155 83 N CA -0.288 52.795 53.050 0.055 0.000 0.967 83 N CB 0.872 39.389 38.487 0.050 0.000 1.092 83 N HN 0.324 nan 8.380 nan 0.000 0.457 84 N N 0.660 119.382 118.700 0.037 0.000 2.322 84 N HA 0.161 4.981 4.740 0.133 0.000 0.270 84 N C 0.898 176.416 175.510 0.014 0.000 1.286 84 N CA -0.255 52.809 53.050 0.022 0.000 0.948 84 N CB -0.028 38.472 38.487 0.022 0.000 1.164 84 N HN 0.375 nan 8.380 nan 0.000 0.551 85 A N -0.615 122.209 122.820 0.005 0.000 1.902 85 A HA -0.142 4.258 4.320 0.133 0.000 0.217 85 A C 2.556 180.135 177.584 -0.008 0.000 1.181 85 A CA 1.691 53.726 52.037 -0.004 0.000 0.623 85 A CB -1.404 17.593 19.000 -0.006 0.000 0.818 85 A HN 0.826 nan 8.150 nan 0.000 0.443 86 c N -0.564 118.036 118.600 -0.001 0.000 2.413 86 c HA 0.027 4.677 4.570 0.133 0.000 0.277 86 c C 3.149 177.244 174.090 0.008 0.000 1.228 86 c CA 1.499 57.826 56.329 -0.004 0.000 1.731 86 c CB -1.367 41.145 42.510 0.004 0.000 2.042 86 c HN 0.689 nan 8.230 nan 0.000 0.468 87 A N 0.488 123.332 122.820 0.040 0.000 1.908 87 A HA 0.063 4.463 4.320 0.133 0.000 0.218 87 A C 2.510 180.093 177.584 -0.002 0.000 1.181 87 A CA 2.541 54.630 52.037 0.088 0.000 0.627 87 A CB -1.274 17.802 19.000 0.127 0.000 0.818 87 A HN 0.960 nan 8.150 nan 0.000 0.445 88 A N -0.729 122.078 122.820 -0.022 0.000 1.902 88 A HA -0.057 4.343 4.320 0.133 0.000 0.217 88 A C 2.461 179.986 177.584 -0.098 0.000 1.181 88 A CA 2.086 54.086 52.037 -0.063 0.000 0.623 88 A CB -0.842 18.137 19.000 -0.034 0.000 0.818 88 A HN 0.458 nan 8.150 nan 0.000 0.443 89 S N -0.466 115.191 115.700 -0.072 0.000 2.355 89 S HA -0.121 4.429 4.470 0.133 0.000 0.222 89 S C 1.925 176.465 174.600 -0.100 0.000 1.031 89 S CA 1.470 59.626 58.200 -0.074 0.000 0.993 89 S CB -0.483 62.686 63.200 -0.051 0.000 0.859 89 S HN 0.339 nan 8.310 nan 0.000 0.453 90 V N 0.789 120.641 119.914 -0.104 0.000 2.358 90 V HA -0.211 3.989 4.120 0.133 0.000 0.246 90 V C 2.555 178.501 176.094 -0.247 0.000 1.047 90 V CA 1.618 63.854 62.300 -0.106 0.000 1.035 90 V CB -0.824 30.972 31.823 -0.045 0.000 0.658 90 V HN 0.710 nan 8.190 nan 0.000 0.452 91 c N 0.443 118.711 118.600 -0.553 0.000 2.413 91 c HA -0.223 4.427 4.570 0.133 0.000 0.276 91 c C 2.605 176.412 174.090 -0.472 0.000 1.248 91 c CA 1.864 57.592 56.329 -1.002 0.000 1.742 91 c CB -1.043 40.886 42.510 -0.968 0.000 2.017 91 c HN 0.720 nan 8.230 nan 0.000 0.481 92 D N -0.727 119.507 120.400 -0.277 0.000 2.144 92 D HA -0.109 4.611 4.640 0.133 0.000 0.200 92 D C 2.198 178.411 176.300 -0.145 0.000 0.978 92 D CA 1.633 55.529 54.000 -0.173 0.000 0.833 92 D CB -0.227 40.503 40.800 -0.117 0.000 0.961 92 D HN 0.601 nan 8.370 nan 0.000 0.470 93 c N 0.549 119.073 118.600 -0.127 0.000 2.413 93 c HA -0.132 4.518 4.570 0.133 0.000 0.277 93 c C 2.181 176.215 174.090 -0.094 0.000 1.228 93 c CA 0.818 57.088 56.329 -0.100 0.000 1.731 93 c CB -0.884 41.577 42.510 -0.082 0.000 2.042 93 c HN 0.423 nan 8.230 nan 0.000 0.468 94 D N -0.198 120.097 120.400 -0.176 0.000 2.178 94 D HA -0.094 4.626 4.640 0.133 0.000 0.202 94 D C 2.281 178.482 176.300 -0.164 0.000 0.974 94 D CA 0.791 54.598 54.000 -0.322 0.000 0.841 94 D CB -0.484 40.168 40.800 -0.247 0.000 0.953 94 D HN 0.516 nan 8.370 nan 0.000 0.478 95 R N 0.350 120.749 120.500 -0.168 0.000 2.061 95 R HA 0.006 4.427 4.340 0.133 0.000 0.230 95 R C 2.278 178.504 176.300 -0.123 0.000 1.140 95 R CA 0.756 56.781 56.100 -0.126 0.000 0.940 95 R CB -0.299 29.929 30.300 -0.121 0.000 0.839 95 R HN 0.138 nan 8.270 nan 0.000 0.429 96 L N 0.369 121.521 121.223 -0.120 0.000 2.376 96 L HA -0.025 4.396 4.340 0.133 0.000 0.219 96 L C 2.473 179.243 176.870 -0.165 0.000 1.133 96 L CA 0.717 55.490 54.840 -0.112 0.000 0.816 96 L CB -0.279 41.733 42.059 -0.079 0.000 0.933 96 L HN 0.362 nan 8.230 nan 0.000 0.449 97 A N 0.099 122.779 122.820 -0.232 0.000 1.874 97 A HA -0.055 4.345 4.320 0.133 0.000 0.214 97 A C 2.551 179.610 177.584 -0.877 0.000 1.189 97 A CA 1.333 53.090 52.037 -0.467 0.000 0.615 97 A CB -0.576 18.142 19.000 -0.470 0.000 0.830 97 A HN 0.335 nan 8.150 nan 0.000 0.443 98 A N 0.031 122.503 122.820 -0.579 0.000 1.902 98 A HA -0.095 4.305 4.320 0.133 0.000 0.217 98 A C 2.106 179.497 177.584 -0.323 0.000 1.181 98 A CA 1.583 53.296 52.037 -0.540 0.000 0.623 98 A CB -0.640 18.221 19.000 -0.232 0.000 0.818 98 A HN 0.498 nan 8.150 nan 0.000 0.443 99 I N -1.158 119.287 120.570 -0.208 0.000 2.252 99 I HA -0.285 3.965 4.170 0.133 0.000 0.245 99 I C 2.668 178.742 176.117 -0.072 0.000 1.102 99 I CA 1.138 62.374 61.300 -0.106 0.000 1.385 99 I CB -0.488 37.467 38.000 -0.074 0.000 1.064 99 I HN 0.524 nan 8.210 nan 0.000 0.414 100 c N 0.986 119.527 118.600 -0.098 0.000 2.413 100 c HA -0.230 4.420 4.570 0.133 0.000 0.276 100 c C 2.854 177.032 174.090 0.147 0.000 1.236 100 c CA 0.795 57.129 56.329 0.009 0.000 1.735 100 c CB -1.080 41.434 42.510 0.007 0.000 2.031 100 c HN 0.437 nan 8.230 nan 0.000 0.474 101 F N 1.775 121.667 119.950 -0.096 0.000 2.161 101 F HA -0.058 4.542 4.527 0.122 0.000 0.300 101 F C 2.630 178.394 175.800 -0.060 0.000 1.089 101 F CA 1.169 59.083 58.000 -0.144 0.000 1.282 101 F CB -1.748 36.938 39.000 -0.523 0.000 1.010 101 F HN 0.321 nan 8.300 nan 0.000 0.485 102 A N -0.104 122.786 122.820 0.117 0.000 2.019 102 A HA -0.008 4.393 4.320 0.133 0.000 0.219 102 A C 2.478 180.114 177.584 0.086 0.000 1.164 102 A CA 1.707 53.792 52.037 0.080 0.000 0.644 102 A CB -1.290 17.727 19.000 0.029 0.000 0.805 102 A HN 0.390 nan 8.150 nan 0.000 0.449 103 G N -1.552 107.299 108.800 0.085 0.000 3.088 103 G HA2 0.443 4.483 3.960 0.133 0.000 0.217 103 G HA3 0.443 4.483 3.960 0.133 0.000 0.217 103 G C 0.493 175.444 174.900 0.086 0.000 1.159 103 G CA 0.613 45.756 45.100 0.072 0.000 0.760 103 G HN 0.733 nan 8.290 nan 0.000 0.550 104 A N 1.150 124.042 122.820 0.119 0.000 2.331 104 A HA 0.703 5.103 4.320 0.133 0.000 0.283 104 A C -2.197 175.453 177.584 0.110 0.000 1.142 104 A CA -1.161 50.943 52.037 0.112 0.000 0.812 104 A CB 0.601 19.678 19.000 0.128 0.000 1.074 104 A HN 0.128 nan 8.150 nan 0.000 0.497 105 P HA 0.197 nan 4.420 nan 0.000 0.272 105 P C -1.234 176.129 177.300 0.105 0.000 1.223 105 P CA 0.228 63.386 63.100 0.097 0.000 0.784 105 P CB 0.210 31.956 31.700 0.076 0.000 0.923 106 Y N 2.052 122.348 120.300 -0.006 0.000 2.334 106 Y HA 0.376 5.007 4.550 0.134 0.000 0.336 106 Y C -0.199 175.743 175.900 0.070 0.000 0.960 106 Y CA -0.836 57.241 58.100 -0.038 0.000 1.164 106 Y CB 0.932 39.299 38.460 -0.154 0.000 1.155 106 Y HN 0.234 nan 8.280 nan 0.000 0.478 107 N N 4.681 123.400 118.700 0.032 0.000 2.457 107 N HA 0.121 4.941 4.740 0.133 0.000 0.250 107 N C 0.190 175.719 175.510 0.032 0.000 0.982 107 N CA -0.203 52.886 53.050 0.064 0.000 0.941 107 N CB 0.911 39.414 38.487 0.026 0.000 1.120 107 N HN 0.733 nan 8.380 nan 0.000 0.505 108 D N 2.700 123.183 120.400 0.140 0.000 2.228 108 D HA -0.143 4.577 4.640 0.133 0.000 0.203 108 D C 1.477 177.808 176.300 0.052 0.000 0.988 108 D CA 1.126 55.219 54.000 0.155 0.000 0.864 108 D CB 0.015 40.880 40.800 0.109 0.000 0.928 108 D HN 0.699 nan 8.370 nan 0.000 0.469 109 A N 0.472 123.282 122.820 -0.016 0.000 2.019 109 A HA -0.175 4.225 4.320 0.133 0.000 0.219 109 A C 1.812 179.303 177.584 -0.156 0.000 1.164 109 A CA 1.300 53.300 52.037 -0.061 0.000 0.644 109 A CB -0.647 18.317 19.000 -0.060 0.000 0.805 109 A HN 0.292 nan 8.150 nan 0.000 0.449 110 N N -2.272 116.239 118.700 -0.315 0.000 2.398 110 N HA 0.076 4.896 4.740 0.133 0.000 0.188 110 N C -0.131 174.915 175.510 -0.773 0.000 1.122 110 N CA -0.285 52.375 53.050 -0.650 0.000 0.866 110 N CB 0.055 37.929 38.487 -1.021 0.000 0.970 110 N HN 0.577 nan 8.380 nan 0.000 0.462 111 Y N 2.454 122.471 120.300 -0.472 0.000 2.442 111 Y HA -0.029 4.602 4.550 0.135 0.000 0.330 111 Y C 0.860 176.665 175.900 -0.158 0.000 1.129 111 Y CA -0.287 57.690 58.100 -0.205 0.000 1.365 111 Y CB 0.074 38.544 38.460 0.017 0.000 1.233 111 Y HN 0.185 nan 8.280 nan 0.000 0.529 112 N N 4.888 123.118 118.700 -0.783 0.000 2.738 112 N HA -0.245 4.575 4.740 0.133 0.000 0.249 112 N C -0.743 174.584 175.510 -0.305 0.000 1.047 112 N CA 0.435 53.116 53.050 -0.616 0.000 0.707 112 N CB -0.874 37.185 38.487 -0.712 0.000 0.937 112 N HN 0.751 nan 8.380 nan 0.000 0.545 113 I N -2.448 117.963 120.570 -0.265 0.000 2.886 113 I HA 0.305 4.555 4.170 0.133 0.000 0.299 113 I C 0.557 176.587 176.117 -0.145 0.000 1.044 113 I CA -0.550 60.639 61.300 -0.186 0.000 1.310 113 I CB 0.722 38.608 38.000 -0.191 0.000 1.441 113 I HN -0.060 nan 8.210 nan 0.000 0.578 114 D N 3.972 124.306 120.400 -0.110 0.000 2.402 114 D HA 0.183 4.904 4.640 0.133 0.000 0.235 114 D C 0.932 177.183 176.300 -0.082 0.000 1.226 114 D CA 0.006 53.955 54.000 -0.085 0.000 0.918 114 D CB 0.620 41.380 40.800 -0.066 0.000 1.043 114 D HN 0.641 nan 8.370 nan 0.000 0.506 115 L N 3.309 124.481 121.223 -0.085 0.000 2.046 115 L HA -0.174 4.246 4.340 0.133 0.000 0.208 115 L C 2.413 179.242 176.870 -0.069 0.000 1.077 115 L CA 0.924 55.712 54.840 -0.087 0.000 0.747 115 L CB -0.309 41.698 42.059 -0.087 0.000 0.896 115 L HN 0.318 nan 8.230 nan 0.000 0.432 116 K N 0.272 120.640 120.400 -0.054 0.000 2.063 116 K HA -0.171 4.229 4.320 0.133 0.000 0.208 116 K C 2.185 178.762 176.600 -0.038 0.000 1.048 116 K CA 1.603 57.865 56.287 -0.041 0.000 0.928 116 K CB -0.221 32.260 32.500 -0.032 0.000 0.713 116 K HN 0.324 nan 8.250 nan 0.000 0.442 117 A N 0.968 123.763 122.820 -0.041 0.000 1.975 117 A HA -0.031 4.369 4.320 0.133 0.000 0.215 117 A C 1.788 179.349 177.584 -0.038 0.000 1.170 117 A CA 0.798 52.814 52.037 -0.036 0.000 0.656 117 A CB 0.021 18.999 19.000 -0.036 0.000 0.821 117 A HN 0.175 nan 8.150 nan 0.000 0.449 118 R N -2.022 118.448 120.500 -0.049 0.000 2.404 118 R HA 0.179 4.599 4.340 0.133 0.000 0.237 118 R C -0.064 176.206 176.300 -0.049 0.000 0.907 118 R CA 0.339 56.409 56.100 -0.049 0.000 1.063 118 R CB 0.315 30.579 30.300 -0.061 0.000 1.134 118 R HN 0.441 nan 8.270 nan 0.000 0.529 119 c N 1.484 120.048 118.600 -0.060 0.000 2.741 119 c HA 0.351 5.001 4.570 0.133 0.000 0.267 119 c C 0.140 174.195 174.090 -0.058 0.000 1.549 119 c CA -1.165 55.118 56.329 -0.076 0.000 1.772 119 c CB -1.300 41.128 42.510 -0.137 0.000 2.962 119 c HN 0.322 nan 8.230 nan 0.000 0.514 120 N N 0.000 118.681 118.700 -0.032 0.000 1.763 120 N HA 0.000 4.820 4.740 0.133 0.000 0.220 120 N CA 0.000 53.039 53.050 -0.018 0.000 0.885 120 N CB 0.000 38.479 38.487 -0.014 0.000 1.341 120 N HN 0.000 nan 8.380 nan 0.000 0.667