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 1po8_1_A DATA FIRST_RESID 1 DATA SEQUENCE NLYQLMNMIQ cANTXXRTWP SYTNYGcYcG KGGSGTPVDD LDRccYTHDH DATA SEQUENCE cYNDAKNIDG cNPVTKTYSY TcTEPTITcN DSKDKcARFV cDcDRTAAIc DATA SEQUENCE FAKAPYNTSN VMIRSTNScQ 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 0.000 175.600 175.510 0.149 0.000 1.280 1 N CA 0.000 53.103 53.050 0.089 0.000 0.885 1 N CB 0.000 38.433 38.487 -0.089 0.000 1.341 2 L N 3.645 124.983 121.223 0.192 0.000 2.081 2 L HA -0.085 4.255 4.340 0.000 0.000 0.212 2 L C 1.903 178.851 176.870 0.130 0.000 1.080 2 L CA 1.936 56.914 54.840 0.231 0.000 0.754 2 L CB -0.944 41.268 42.059 0.255 0.000 0.893 2 L HN 0.761 nan 8.230 nan 0.000 0.433 3 Y N -0.640 119.636 120.300 -0.040 0.000 2.220 3 Y HA -0.238 4.312 4.550 0.000 0.000 0.291 3 Y C 2.591 178.396 175.900 -0.158 0.000 1.129 3 Y CA 1.480 59.495 58.100 -0.142 0.000 1.161 3 Y CB 0.089 38.486 38.460 -0.104 0.000 0.997 3 Y HN 0.274 nan 8.280 nan 0.000 0.522 4 Q N -0.228 119.484 119.800 -0.146 0.000 2.084 4 Q HA -0.221 4.120 4.340 0.000 0.000 0.202 4 Q C 2.156 177.968 176.000 -0.313 0.000 0.978 4 Q CA 1.685 57.346 55.803 -0.236 0.000 0.844 4 Q CB -0.358 28.203 28.738 -0.295 0.000 0.898 4 Q HN 0.498 nan 8.270 nan 0.000 0.426 5 L N 0.499 121.629 121.223 -0.155 0.000 2.079 5 L HA -0.201 4.139 4.340 0.000 0.000 0.210 5 L C 2.168 178.903 176.870 -0.224 0.000 1.081 5 L CA 1.762 56.538 54.840 -0.106 0.000 0.752 5 L CB -0.549 41.566 42.059 0.094 0.000 0.896 5 L HN 0.285 nan 8.230 nan 0.000 0.433 6 M N -0.555 118.785 119.600 -0.433 0.000 2.080 6 M HA -0.259 4.221 4.480 0.000 0.000 0.260 6 M C 1.808 177.846 176.300 -0.436 0.000 1.068 6 M CA 2.142 56.993 55.300 -0.748 0.000 1.109 6 M CB -0.318 31.508 32.600 -1.290 0.000 1.342 6 M HN 0.403 nan 8.290 nan 0.000 0.405 7 N N 0.326 118.759 118.700 -0.445 0.000 2.244 7 N HA -0.112 4.628 4.740 0.000 0.000 0.183 7 N C 1.639 177.060 175.510 -0.147 0.000 1.016 7 N CA 1.526 54.420 53.050 -0.261 0.000 0.866 7 N CB -0.413 37.958 38.487 -0.192 0.000 0.980 7 N HN 0.514 nan 8.380 nan 0.000 0.430 8 M N 0.155 119.626 119.600 -0.216 0.000 2.132 8 M HA -0.042 4.438 4.480 0.000 0.000 0.263 8 M C 1.912 178.129 176.300 -0.138 0.000 1.065 8 M CA 1.184 56.372 55.300 -0.186 0.000 1.122 8 M CB -0.286 32.150 32.600 -0.273 0.000 1.365 8 M HN 0.053 nan 8.290 nan 0.000 0.411 9 I N -0.191 120.291 120.570 -0.146 0.000 2.286 9 I HA -0.308 3.862 4.170 0.000 0.000 0.248 9 I C 2.592 178.721 176.117 0.020 0.000 1.115 9 I CA 1.407 62.659 61.300 -0.080 0.000 1.392 9 I CB -0.425 37.587 38.000 0.019 0.000 1.065 9 I HN 0.422 nan 8.210 nan 0.000 0.418 10 Q N 0.004 119.804 119.800 0.000 0.000 2.046 10 Q HA -0.260 4.080 4.340 0.000 0.000 0.200 10 Q C 2.492 178.503 176.000 0.018 0.000 0.975 10 Q CA 1.971 57.788 55.803 0.023 0.000 0.836 10 Q CB -0.209 28.511 28.738 -0.031 0.000 0.896 10 Q HN 0.621 nan 8.270 nan 0.000 0.428 11 c N -0.428 118.172 118.600 -0.000 0.000 2.422 11 c HA 0.105 4.676 4.570 0.000 0.000 0.286 11 c C 1.950 176.048 174.090 0.014 0.000 1.412 11 c CA 1.062 57.399 56.329 0.014 0.000 1.786 11 c CB -0.919 41.612 42.510 0.034 0.000 1.835 11 c HN 0.549 nan 8.230 nan 0.000 0.533 12 A N -0.900 121.925 122.820 0.008 0.000 2.508 12 A HA 0.365 4.685 4.320 0.000 0.000 0.250 12 A C 0.461 178.069 177.584 0.039 0.000 1.208 12 A CA -0.168 51.876 52.037 0.012 0.000 0.960 12 A CB -0.166 18.823 19.000 -0.019 0.000 1.099 12 A HN 0.747 nan 8.150 nan 0.000 0.542 13 N N -1.368 117.370 118.700 0.064 0.000 3.157 13 N HA 0.444 5.184 4.740 0.000 0.000 0.291 13 N C -0.286 175.275 175.510 0.086 0.000 1.515 13 N CA 0.198 53.307 53.050 0.098 0.000 0.807 13 N CB 1.421 40.014 38.487 0.176 0.000 1.672 13 N HN 0.134 nan 8.380 nan 0.000 0.592 18 T N -1.799 112.784 114.554 0.047 0.000 2.698 18 T HA 0.055 4.405 4.350 0.000 0.000 0.295 18 T C 1.154 176.035 174.700 0.302 0.000 1.007 18 T CA -0.577 61.617 62.100 0.157 0.000 0.980 18 T CB 1.162 70.085 68.868 0.091 0.000 1.036 18 T HN 0.684 nan 8.240 nan 0.000 0.526 19 W N 1.081 122.457 121.300 0.127 0.000 2.348 19 W HA -0.049 4.608 4.660 -0.005 0.000 0.324 19 W C -1.366 175.252 176.519 0.165 0.000 1.209 19 W CA 1.045 58.501 57.345 0.184 0.000 1.275 19 W CB -1.377 28.157 29.460 0.123 0.000 1.175 19 W HN 0.539 nan 8.180 nan 0.000 0.461 20 P HA -0.220 nan 4.420 nan 0.000 0.221 20 P C 1.881 179.105 177.300 -0.126 0.000 1.141 20 P CA 2.281 65.319 63.100 -0.103 0.000 0.794 20 P CB -0.448 31.261 31.700 0.014 0.000 0.764 21 S N -2.110 113.498 115.700 -0.153 0.000 2.399 21 S HA -0.180 4.290 4.470 0.000 0.000 0.231 21 S C 1.396 175.766 174.600 -0.383 0.000 1.022 21 S CA 1.222 59.219 58.200 -0.337 0.000 0.983 21 S CB -0.690 62.144 63.200 -0.612 0.000 0.803 21 S HN 0.197 nan 8.310 nan 0.000 0.480 22 Y N -0.072 120.170 120.300 -0.096 0.000 2.444 22 Y HA 0.271 4.821 4.550 0.000 0.000 0.252 22 Y C 2.667 178.434 175.900 -0.221 0.000 1.091 22 Y CA 0.299 58.310 58.100 -0.147 0.000 1.276 22 Y CB -0.645 37.742 38.460 -0.122 0.000 1.170 22 Y HN 0.087 nan 8.280 nan 0.000 0.517 23 T N 0.734 115.134 114.554 -0.256 0.000 2.714 23 T HA -0.239 4.111 4.350 0.000 0.000 0.268 23 T C 0.769 175.415 174.700 -0.090 0.000 1.036 23 T CA 1.778 63.707 62.100 -0.284 0.000 1.148 23 T CB -0.339 68.343 68.868 -0.309 0.000 0.856 23 T HN 0.188 nan 8.240 nan 0.000 0.462 24 N N -0.029 118.658 118.700 -0.022 0.000 2.701 24 N HA 0.163 4.904 4.740 0.000 0.000 0.258 24 N C -2.131 173.421 175.510 0.071 0.000 1.262 24 N CA -0.295 52.764 53.050 0.016 0.000 0.780 24 N CB 0.936 39.417 38.487 -0.010 0.000 1.380 24 N HN 0.257 nan 8.380 nan 0.000 0.548 25 Y N 2.409 122.669 120.300 -0.067 0.000 2.492 25 Y HA 0.544 5.094 4.550 -0.000 0.000 0.346 25 Y C 0.581 176.425 175.900 -0.093 0.000 0.997 25 Y CA 0.759 58.796 58.100 -0.104 0.000 1.025 25 Y CB 1.263 39.624 38.460 -0.164 0.000 1.263 25 Y HN 0.674 nan 8.280 nan 0.000 0.454 26 G N 2.391 110.888 108.800 -0.505 0.000 2.578 26 G HA2 -0.318 3.642 3.960 0.000 0.000 0.275 26 G HA3 -0.318 3.642 3.960 0.000 0.000 0.275 26 G C 0.618 175.468 174.900 -0.084 0.000 1.271 26 G CA 0.074 45.012 45.100 -0.270 0.000 0.941 26 G HN 1.048 nan 8.290 nan 0.000 0.564 27 c N -1.412 117.190 118.600 0.002 0.000 2.634 27 c HA 0.425 4.995 4.570 0.000 0.000 0.268 27 c C 1.940 175.908 174.090 -0.204 0.000 1.322 27 c CA 1.323 57.606 56.329 -0.076 0.000 1.737 27 c CB -0.983 41.500 42.510 -0.045 0.000 1.976 27 c HN 0.500 nan 8.230 nan 0.000 0.547 28 Y N -1.452 118.903 120.300 0.092 0.000 2.452 28 Y HA 0.251 4.801 4.550 -0.001 0.000 0.262 28 Y C 1.459 177.422 175.900 0.104 0.000 1.089 28 Y CA -0.351 57.820 58.100 0.117 0.000 1.262 28 Y CB -0.189 38.384 38.460 0.188 0.000 1.236 28 Y HN 0.063 nan 8.280 nan 0.000 0.512 29 c N 2.442 121.181 118.600 0.232 0.000 2.657 29 c HA 0.575 5.145 4.570 0.000 0.000 0.404 29 c C 1.122 175.276 174.090 0.106 0.000 1.369 29 c CA 0.624 57.053 56.329 0.167 0.000 1.665 29 c CB -1.347 41.252 42.510 0.147 0.000 2.453 29 c HN 0.758 nan 8.230 nan 0.000 0.599 30 G N 3.178 112.031 108.800 0.088 0.000 2.331 30 G HA2 0.181 4.141 3.960 0.000 0.000 0.402 30 G HA3 0.181 4.141 3.960 0.000 0.000 0.402 30 G C -1.124 173.815 174.900 0.065 0.000 1.275 30 G CA -0.895 44.232 45.100 0.046 0.000 1.003 30 G HN 0.722 nan 8.290 nan 0.000 0.500 31 K N 0.945 121.376 120.400 0.051 0.000 2.416 31 K HA 0.578 4.898 4.320 0.000 0.000 0.283 31 K C 1.006 177.627 176.600 0.034 0.000 1.037 31 K CA 1.707 58.029 56.287 0.058 0.000 0.995 31 K CB 0.253 32.787 32.500 0.056 0.000 0.938 31 K HN 2.495 nan 8.250 nan 0.000 0.475 32 G N 1.896 110.723 108.800 0.044 0.000 2.953 32 G HA2 0.123 4.083 3.960 0.000 0.000 0.421 32 G HA3 0.123 4.083 3.960 0.000 0.000 0.421 32 G C -0.025 174.857 174.900 -0.030 0.000 1.531 32 G CA -0.445 44.667 45.100 0.020 0.000 0.971 32 G HN 1.086 nan 8.290 nan 0.000 0.558 33 G N -1.225 107.518 108.800 -0.095 0.000 2.706 33 G HA2 0.829 4.789 3.960 0.000 0.000 0.297 33 G HA3 0.829 4.789 3.960 0.000 0.000 0.297 33 G C -0.769 173.815 174.900 -0.526 0.000 1.403 33 G CA 0.958 45.745 45.100 -0.521 0.000 0.954 33 G HN 1.721 nan 8.290 nan 0.000 0.500 34 S N -0.450 114.852 115.700 -0.664 0.000 2.595 34 S HA 0.883 5.353 4.470 0.000 0.000 0.281 34 S C 0.502 174.984 174.600 -0.198 0.000 1.117 34 S CA 1.139 59.175 58.200 -0.273 0.000 0.873 34 S CB 1.243 64.356 63.200 -0.145 0.000 1.108 34 S HN 2.674 nan 8.310 nan 0.000 0.477 35 G N 1.894 110.702 108.800 0.013 0.000 2.593 35 G HA2 -0.147 3.813 3.960 0.000 0.000 0.237 35 G HA3 -0.147 3.813 3.960 0.000 0.000 0.237 35 G C -0.403 174.626 174.900 0.214 0.000 1.312 35 G CA -0.112 45.032 45.100 0.072 0.000 0.896 35 G HN 1.050 nan 8.290 nan 0.000 0.574 36 T N 3.329 117.977 114.554 0.155 0.000 2.824 36 T HA 0.627 4.977 4.350 0.000 0.000 0.280 36 T C -2.150 172.653 174.700 0.171 0.000 0.995 36 T CA -0.432 61.752 62.100 0.140 0.000 1.009 36 T CB 1.653 70.539 68.868 0.029 0.000 0.955 36 T HN 0.532 nan 8.240 nan 0.000 0.452 37 P HA -0.008 nan 4.420 nan 0.000 0.264 37 P C 0.664 178.001 177.300 0.062 0.000 1.173 37 P CA 0.041 63.224 63.100 0.138 0.000 0.761 37 P CB 0.502 32.153 31.700 -0.082 0.000 0.794 38 V N 1.546 121.502 119.914 0.069 0.000 2.273 38 V HA -0.086 4.034 4.120 0.000 0.000 0.242 38 V C 0.903 176.997 176.094 -0.000 0.000 1.035 38 V CA 2.261 64.566 62.300 0.009 0.000 1.013 38 V CB -0.883 30.916 31.823 -0.040 0.000 0.652 38 V HN 0.689 nan 8.190 nan 0.000 0.452 39 D N -1.323 119.092 120.400 0.025 0.000 2.898 39 D HA 0.131 4.771 4.640 0.000 0.000 0.266 39 D C 0.613 176.920 176.300 0.012 0.000 1.173 39 D CA 0.105 54.114 54.000 0.015 0.000 1.078 39 D CB -0.264 40.554 40.800 0.029 0.000 1.326 39 D HN 0.145 nan 8.370 nan 0.000 0.622 40 D N -0.639 119.762 120.400 0.003 0.000 2.333 40 D HA -0.062 4.578 4.640 0.000 0.000 0.208 40 D C 1.703 177.995 176.300 -0.013 0.000 0.984 40 D CA 0.111 54.109 54.000 -0.005 0.000 0.873 40 D CB 0.171 40.968 40.800 -0.004 0.000 0.935 40 D HN 0.226 nan 8.370 nan 0.000 0.521 41 L N 1.463 122.658 121.223 -0.046 0.000 2.072 41 L HA -0.027 4.313 4.340 0.000 0.000 0.205 41 L C 1.772 178.567 176.870 -0.124 0.000 1.079 41 L CA 1.700 56.436 54.840 -0.173 0.000 0.752 41 L CB -0.741 41.088 42.059 -0.384 0.000 0.906 41 L HN -0.194 nan 8.230 nan 0.000 0.436 42 D N -0.433 119.993 120.400 0.044 0.000 2.178 42 D HA -0.158 4.482 4.640 0.000 0.000 0.202 42 D C 2.240 178.613 176.300 0.121 0.000 0.974 42 D CA 0.947 55.034 54.000 0.146 0.000 0.841 42 D CB 0.085 41.008 40.800 0.206 0.000 0.953 42 D HN 0.313 nan 8.370 nan 0.000 0.478 43 R N -0.644 119.888 120.500 0.054 0.000 2.148 43 R HA -0.041 4.299 4.340 0.000 0.000 0.227 43 R C 2.472 178.833 176.300 0.101 0.000 1.103 43 R CA 0.862 56.979 56.100 0.029 0.000 0.983 43 R CB -0.356 29.931 30.300 -0.021 0.000 0.874 43 R HN 0.288 nan 8.270 nan 0.000 0.451 44 c N -0.384 118.281 118.600 0.109 0.000 2.446 44 c HA -0.117 4.453 4.570 0.000 0.000 0.277 44 c C 2.841 177.103 174.090 0.287 0.000 1.275 44 c CA 0.272 56.730 56.329 0.214 0.000 1.727 44 c CB -0.705 42.001 42.510 0.327 0.000 2.010 44 c HN 0.613 nan 8.230 nan 0.000 0.486 45 c N -0.846 117.903 118.600 0.248 0.000 2.435 45 c HA -0.101 4.469 4.570 0.000 0.000 0.279 45 c C 2.478 176.716 174.090 0.246 0.000 1.321 45 c CA 0.753 57.253 56.329 0.284 0.000 1.752 45 c CB -1.640 41.024 42.510 0.256 0.000 1.959 45 c HN 0.710 nan 8.230 nan 0.000 0.500 46 Y N 2.177 122.477 120.300 -0.000 0.000 2.070 46 Y HA -0.242 4.308 4.550 -0.001 0.000 0.280 46 Y C 2.659 178.558 175.900 -0.001 0.000 1.148 46 Y CA 2.401 60.350 58.100 -0.252 0.000 1.125 46 Y CB -0.805 37.341 38.460 -0.522 0.000 0.975 46 Y HN 0.225 nan 8.280 nan 0.000 0.492 47 T N 0.025 114.671 114.554 0.154 0.000 2.684 47 T HA -0.273 4.077 4.350 0.000 0.000 0.267 47 T C 1.809 176.554 174.700 0.074 0.000 1.036 47 T CA 1.706 63.865 62.100 0.098 0.000 1.148 47 T CB -0.722 68.215 68.868 0.115 0.000 0.863 47 T HN 0.597 nan 8.240 nan 0.000 0.436 48 H N 1.072 120.135 119.070 -0.011 0.000 2.289 48 H HA -0.174 4.383 4.556 0.002 0.000 0.294 48 H C 1.976 177.220 175.328 -0.139 0.000 1.095 48 H CA 2.258 58.244 56.048 -0.104 0.000 1.256 48 H CB -0.263 29.411 29.762 -0.147 0.000 1.359 48 H HN 0.297 nan 8.280 nan 0.000 0.487 49 D N -0.301 120.028 120.400 -0.118 0.000 2.137 49 D HA -0.189 4.451 4.640 0.000 0.000 0.189 49 D C 2.330 178.537 176.300 -0.155 0.000 0.998 49 D CA 1.637 55.538 54.000 -0.165 0.000 0.839 49 D CB -0.554 40.203 40.800 -0.072 0.000 0.962 49 D HN 0.512 nan 8.370 nan 0.000 0.446 50 H N -0.724 118.223 119.070 -0.205 0.000 2.422 50 H HA -0.138 4.418 4.556 -0.000 0.000 0.298 50 H C 2.403 177.733 175.328 0.002 0.000 1.098 50 H CA 1.102 57.071 56.048 -0.131 0.000 1.315 50 H CB -0.464 29.177 29.762 -0.202 0.000 1.382 50 H HN 0.287 nan 8.280 nan 0.000 0.523 51 c N 0.763 119.427 118.600 0.107 0.000 2.432 51 c HA -0.200 4.370 4.570 0.000 0.000 0.277 51 c C 2.598 176.870 174.090 0.304 0.000 1.249 51 c CA 0.583 57.005 56.329 0.154 0.000 1.725 51 c CB -1.390 41.126 42.510 0.010 0.000 2.028 51 c HN 0.477 nan 8.230 nan 0.000 0.477 52 Y N 1.766 122.012 120.300 -0.089 0.000 2.274 52 Y HA -0.088 4.462 4.550 0.001 0.000 0.290 52 Y C 2.488 178.373 175.900 -0.024 0.000 1.145 52 Y CA 1.603 59.660 58.100 -0.070 0.000 1.203 52 Y CB -0.864 37.493 38.460 -0.171 0.000 0.984 52 Y HN 0.442 nan 8.280 nan 0.000 0.533 53 N N 0.116 118.873 118.700 0.094 0.000 2.142 53 N HA -0.155 4.585 4.740 0.000 0.000 0.186 53 N C 1.540 177.054 175.510 0.007 0.000 1.023 53 N CA 1.530 54.584 53.050 0.005 0.000 0.852 53 N CB -0.525 37.909 38.487 -0.089 0.000 0.998 53 N HN 0.306 nan 8.380 nan 0.000 0.424 54 D N 0.517 120.957 120.400 0.067 0.000 2.117 54 D HA 0.003 4.643 4.640 0.000 0.000 0.197 54 D C 1.788 177.953 176.300 -0.226 0.000 0.987 54 D CA 1.121 55.117 54.000 -0.008 0.000 0.829 54 D CB -0.184 40.715 40.800 0.166 0.000 0.961 54 D HN 0.239 nan 8.370 nan 0.000 0.460 55 A N 0.743 123.514 122.820 -0.081 0.000 1.917 55 A HA -0.262 4.059 4.320 0.000 0.000 0.219 55 A C 1.973 179.429 177.584 -0.213 0.000 1.182 55 A CA 1.690 53.586 52.037 -0.235 0.000 0.633 55 A CB -0.535 18.520 19.000 0.091 0.000 0.819 55 A HN 0.196 nan 8.150 nan 0.000 0.448 56 K N -0.117 120.209 120.400 -0.122 0.000 2.362 56 K HA -0.142 4.178 4.320 0.000 0.000 0.202 56 K C 1.045 177.576 176.600 -0.116 0.000 1.045 56 K CA 1.339 57.565 56.287 -0.101 0.000 0.936 56 K CB -0.389 32.074 32.500 -0.061 0.000 0.747 56 K HN 0.629 nan 8.250 nan 0.000 0.467 57 N N 0.484 119.089 118.700 -0.158 0.000 2.515 57 N HA 0.031 4.771 4.740 0.000 0.000 0.191 57 N C -0.198 175.215 175.510 -0.162 0.000 1.182 57 N CA 0.004 52.965 53.050 -0.148 0.000 0.879 57 N CB 0.158 38.551 38.487 -0.157 0.000 0.984 57 N HN 0.103 nan 8.380 nan 0.000 0.453 58 I N 0.224 120.688 120.570 -0.177 0.000 2.437 58 I HA 0.079 4.250 4.170 0.000 0.000 0.298 58 I C 0.065 176.125 176.117 -0.094 0.000 0.984 58 I CA -0.932 60.279 61.300 -0.148 0.000 1.214 58 I CB 1.424 39.321 38.000 -0.173 0.000 1.365 58 I HN -0.073 nan 8.210 nan 0.000 0.469 59 D N 4.159 124.517 120.400 -0.070 0.000 2.488 59 D HA 0.173 4.813 4.640 0.000 0.000 0.238 59 D C 1.017 177.292 176.300 -0.041 0.000 1.138 59 D CA 1.154 55.125 54.000 -0.049 0.000 0.873 59 D CB 0.624 41.401 40.800 -0.037 0.000 1.183 59 D HN 0.813 nan 8.370 nan 0.000 0.458 60 G N 3.072 111.852 108.800 -0.034 0.000 2.366 60 G HA2 -0.255 3.705 3.960 0.000 0.000 0.299 60 G HA3 -0.255 3.705 3.960 0.000 0.000 0.299 60 G C 0.070 174.953 174.900 -0.028 0.000 1.020 60 G CA 0.238 45.322 45.100 -0.025 0.000 1.026 60 G HN 0.668 nan 8.290 nan 0.000 0.512 61 c N 1.582 120.156 118.600 -0.043 0.000 2.321 61 c HA 0.631 5.201 4.570 0.000 0.000 0.323 61 c C -0.177 173.876 174.090 -0.062 0.000 1.191 61 c CA -1.364 54.934 56.329 -0.052 0.000 1.455 61 c CB 0.263 42.727 42.510 -0.077 0.000 2.083 61 c HN 0.503 nan 8.230 nan 0.000 0.442 62 N N 6.619 125.287 118.700 -0.052 0.000 2.564 62 N HA 0.250 4.991 4.740 0.000 0.000 0.248 62 N C -2.084 173.367 175.510 -0.099 0.000 0.986 62 N CA -0.893 52.120 53.050 -0.061 0.000 0.921 62 N CB 2.204 40.677 38.487 -0.024 0.000 1.136 62 N HN 0.429 nan 8.380 nan 0.000 0.509 63 P HA -0.148 nan 4.420 nan 0.000 0.216 63 P C 1.588 178.733 177.300 -0.258 0.000 1.153 63 P CA 0.663 63.497 63.100 -0.444 0.000 0.858 63 P CB 0.606 31.602 31.700 -1.173 0.000 0.789 64 V N -0.677 119.163 119.914 -0.123 0.000 2.688 64 V HA -0.176 3.944 4.120 0.000 0.000 0.256 64 V C 1.820 177.967 176.094 0.088 0.000 1.084 64 V CA 2.577 64.930 62.300 0.089 0.000 1.103 64 V CB -1.199 30.704 31.823 0.134 0.000 0.688 64 V HN 0.367 nan 8.190 nan 0.000 0.480 65 T N -5.128 109.451 114.554 0.042 0.000 3.087 65 T HA 0.197 4.547 4.350 0.000 0.000 0.283 65 T C 0.626 175.348 174.700 0.037 0.000 0.956 65 T CA -0.345 61.782 62.100 0.045 0.000 0.894 65 T CB 0.203 69.091 68.868 0.033 0.000 1.160 65 T HN 0.058 nan 8.240 nan 0.000 0.532 66 K N 3.262 123.688 120.400 0.043 0.000 2.368 66 K HA 0.287 4.607 4.320 0.000 0.000 0.282 66 K C -0.648 176.005 176.600 0.087 0.000 1.035 66 K CA 0.333 56.661 56.287 0.069 0.000 0.973 66 K CB 0.707 33.256 32.500 0.081 0.000 0.957 66 K HN 0.271 nan 8.250 nan 0.000 0.474 67 T N 5.946 120.528 114.554 0.047 0.000 2.756 67 T HA 0.350 4.700 4.350 0.000 0.000 0.290 67 T C -0.388 174.329 174.700 0.027 0.000 0.985 67 T CA -0.539 61.532 62.100 -0.048 0.000 0.955 67 T CB 0.073 68.915 68.868 -0.042 0.000 0.930 67 T HN 0.411 nan 8.240 nan 0.000 0.451 68 Y N -0.084 120.268 120.300 0.087 0.000 2.654 68 Y HA 0.811 5.361 4.550 -0.001 0.000 0.327 68 Y C 0.024 176.004 175.900 0.135 0.000 1.122 68 Y CA -1.653 56.503 58.100 0.093 0.000 1.227 68 Y CB 0.798 39.309 38.460 0.084 0.000 1.370 68 Y HN 0.363 nan 8.280 nan 0.000 0.528 69 S N 1.348 117.243 115.700 0.326 0.000 2.438 69 S HA 0.462 4.933 4.470 0.000 0.000 0.316 69 S C -1.369 173.420 174.600 0.314 0.000 1.084 69 S CA -0.730 57.590 58.200 0.201 0.000 1.107 69 S CB -0.462 62.801 63.200 0.105 0.000 0.981 69 S HN 0.682 nan 8.310 nan 0.000 0.466 70 Y N -0.120 120.260 120.300 0.133 0.000 2.638 70 Y HA 0.861 5.410 4.550 -0.001 0.000 0.339 70 Y C -0.603 175.329 175.900 0.054 0.000 1.084 70 Y CA -0.973 57.203 58.100 0.128 0.000 1.068 70 Y CB 1.187 39.784 38.460 0.227 0.000 1.294 70 Y HN 0.331 nan 8.280 nan 0.000 0.480 71 T N 1.879 116.476 114.554 0.073 0.000 2.893 71 T HA 0.475 4.825 4.350 0.000 0.000 0.293 71 T C -1.772 172.979 174.700 0.085 0.000 1.027 71 T CA -0.519 61.546 62.100 -0.059 0.000 0.988 71 T CB 1.100 69.956 68.868 -0.020 0.000 1.043 71 T HN 0.973 nan 8.240 nan 0.000 0.461 72 c N 3.058 121.669 118.600 0.020 0.000 2.498 72 c HA 0.875 5.445 4.570 0.000 0.000 0.316 72 c C -0.522 173.583 174.090 0.025 0.000 1.209 72 c CA -0.118 56.256 56.329 0.075 0.000 1.518 72 c CB 0.585 43.168 42.510 0.123 0.000 2.147 72 c HN 0.894 nan 8.230 nan 0.000 0.483 73 T N 4.972 119.543 114.554 0.029 0.000 3.160 73 T HA 0.201 4.551 4.350 0.000 0.000 0.344 73 T C -0.696 174.015 174.700 0.018 0.000 0.981 73 T CA -0.216 61.893 62.100 0.015 0.000 1.170 73 T CB 0.427 69.302 68.868 0.011 0.000 1.016 73 T HN 0.811 nan 8.240 nan 0.000 0.492 74 E N 3.759 123.970 120.200 0.017 0.000 3.434 74 E HA -0.103 4.247 4.350 0.000 0.000 0.248 74 E C -1.660 174.949 176.600 0.015 0.000 0.895 74 E CA 0.143 56.554 56.400 0.017 0.000 0.953 74 E CB 0.661 30.370 29.700 0.015 0.000 0.893 74 E HN 0.382 nan 8.360 nan 0.000 0.570 75 P HA 0.075 nan 4.420 nan 0.000 0.280 75 P C -0.065 177.245 177.300 0.016 0.000 1.431 75 P CA -0.177 62.934 63.100 0.017 0.000 1.058 75 P CB 0.712 32.422 31.700 0.017 0.000 1.521 76 T N 1.738 116.302 114.554 0.018 0.000 2.869 76 T HA 0.515 4.865 4.350 0.000 0.000 0.295 76 T C 0.022 174.743 174.700 0.034 0.000 0.987 76 T CA -0.327 61.784 62.100 0.019 0.000 1.109 76 T CB -0.159 68.718 68.868 0.015 0.000 0.932 76 T HN -0.028 nan 8.240 nan 0.000 0.518 77 I N 1.947 122.539 120.570 0.036 0.000 2.608 77 I HA 0.641 4.811 4.170 0.000 0.000 0.295 77 I C -0.448 175.711 176.117 0.069 0.000 1.049 77 I CA -0.957 60.389 61.300 0.076 0.000 1.063 77 I CB 2.563 40.606 38.000 0.071 0.000 1.248 77 I HN 0.403 nan 8.210 nan 0.000 0.424 78 T N 3.114 117.736 114.554 0.112 0.000 2.893 78 T HA 0.405 4.755 4.350 0.000 0.000 0.291 78 T C -0.785 173.994 174.700 0.131 0.000 1.028 78 T CA -0.388 61.763 62.100 0.086 0.000 0.995 78 T CB 1.601 70.504 68.868 0.058 0.000 1.051 78 T HN 0.668 nan 8.240 nan 0.000 0.470 79 c N 3.235 121.883 118.600 0.080 0.000 2.255 79 c HA 0.372 4.942 4.570 0.000 0.000 0.326 79 c C 1.378 175.513 174.090 0.075 0.000 1.258 79 c CA -0.928 55.456 56.329 0.091 0.000 1.676 79 c CB -0.596 41.915 42.510 0.002 0.000 2.314 79 c HN 0.822 nan 8.230 nan 0.000 0.509 80 N N 1.399 120.160 118.700 0.101 0.000 2.322 80 N HA 0.022 4.762 4.740 0.000 0.000 0.194 80 N C -0.461 175.087 175.510 0.063 0.000 1.126 80 N CA 0.284 53.374 53.050 0.067 0.000 0.845 80 N CB 0.171 38.692 38.487 0.055 0.000 0.976 80 N HN 0.756 nan 8.380 nan 0.000 0.475 81 D N -0.671 119.773 120.400 0.074 0.000 2.351 81 D HA 0.251 4.891 4.640 0.000 0.000 0.251 81 D C 0.520 176.845 176.300 0.042 0.000 1.137 81 D CA 0.174 54.214 54.000 0.066 0.000 0.879 81 D CB 1.292 42.140 40.800 0.081 0.000 1.181 81 D HN -0.163 nan 8.370 nan 0.000 0.448 82 S N 1.405 117.128 115.700 0.038 0.000 3.186 82 S HA 0.020 4.490 4.470 0.000 0.000 0.253 82 S C 1.385 176.001 174.600 0.027 0.000 1.071 82 S CA -0.135 58.083 58.200 0.028 0.000 0.796 82 S CB 0.209 63.423 63.200 0.023 0.000 0.818 82 S HN 0.246 nan 8.310 nan 0.000 0.498 83 K N 1.327 121.743 120.400 0.027 0.000 2.228 83 K HA 0.086 4.406 4.320 0.000 0.000 0.202 83 K C -0.030 176.585 176.600 0.025 0.000 1.051 83 K CA 0.730 57.031 56.287 0.023 0.000 0.960 83 K CB 0.085 32.597 32.500 0.019 0.000 0.743 83 K HN 0.130 nan 8.250 nan 0.000 0.458 84 D N 0.405 120.825 120.400 0.034 0.000 2.411 84 D HA 0.070 4.710 4.640 0.000 0.000 0.225 84 D C 0.365 176.689 176.300 0.040 0.000 1.156 84 D CA -0.038 53.983 54.000 0.036 0.000 0.874 84 D CB 0.928 41.756 40.800 0.048 0.000 1.034 84 D HN -0.235 nan 8.370 nan 0.000 0.502 85 K N 1.843 122.260 120.400 0.029 0.000 2.152 85 K HA -0.132 4.188 4.320 0.000 0.000 0.206 85 K C 1.812 178.443 176.600 0.051 0.000 1.048 85 K CA 0.892 57.200 56.287 0.035 0.000 0.933 85 K CB -0.333 32.171 32.500 0.006 0.000 0.721 85 K HN 0.589 nan 8.250 nan 0.000 0.447 86 c N -0.485 118.134 118.600 0.031 0.000 2.486 86 c HA 0.160 4.730 4.570 0.000 0.000 0.279 86 c C 2.596 176.728 174.090 0.070 0.000 1.302 86 c CA 0.777 57.127 56.329 0.035 0.000 1.720 86 c CB -0.998 41.515 42.510 0.004 0.000 2.030 86 c HN 0.515 nan 8.230 nan 0.000 0.490 87 A N 0.964 123.830 122.820 0.077 0.000 1.908 87 A HA -0.208 4.112 4.320 0.000 0.000 0.218 87 A C 2.241 179.835 177.584 0.017 0.000 1.181 87 A CA 2.300 54.404 52.037 0.113 0.000 0.627 87 A CB -0.715 18.372 19.000 0.146 0.000 0.818 87 A HN 0.628 nan 8.150 nan 0.000 0.445 88 R N -0.993 119.524 120.500 0.027 0.000 2.073 88 R HA -0.036 4.304 4.340 0.000 0.000 0.229 88 R C 1.771 178.045 176.300 -0.042 0.000 1.120 88 R CA 1.801 57.889 56.100 -0.019 0.000 0.967 88 R CB -1.214 29.100 30.300 0.023 0.000 0.862 88 R HN 0.458 nan 8.270 nan 0.000 0.436 89 F N -0.119 119.771 119.950 -0.100 0.000 2.171 89 F HA -0.120 4.408 4.527 0.001 0.000 0.300 89 F C 1.841 177.560 175.800 -0.136 0.000 1.090 89 F CA 1.436 59.379 58.000 -0.095 0.000 1.293 89 F CB -0.055 38.902 39.000 -0.071 0.000 1.013 89 F HN -0.108 nan 8.300 nan 0.000 0.486 90 V N -1.270 118.636 119.914 -0.013 0.000 2.591 90 V HA -0.257 3.863 4.120 0.000 0.000 0.249 90 V C 2.573 178.410 176.094 -0.429 0.000 1.053 90 V CA 1.569 63.774 62.300 -0.157 0.000 1.068 90 V CB -0.338 31.421 31.823 -0.107 0.000 0.689 90 V HN 0.675 nan 8.190 nan 0.000 0.462 91 c N 0.484 118.650 118.600 -0.724 0.000 2.446 91 c HA -0.139 4.431 4.570 0.000 0.000 0.277 91 c C 2.490 176.301 174.090 -0.465 0.000 1.275 91 c CA 1.262 56.971 56.329 -1.033 0.000 1.727 91 c CB -1.027 40.980 42.510 -0.839 0.000 2.010 91 c HN 0.615 nan 8.230 nan 0.000 0.486 92 D N -0.072 120.125 120.400 -0.339 0.000 2.144 92 D HA -0.098 4.542 4.640 0.000 0.000 0.199 92 D C 2.245 178.400 176.300 -0.242 0.000 0.984 92 D CA 1.322 55.167 54.000 -0.260 0.000 0.834 92 D CB -0.632 40.007 40.800 -0.267 0.000 0.955 92 D HN 0.553 nan 8.370 nan 0.000 0.465 93 c N 1.096 119.539 118.600 -0.262 0.000 2.413 93 c HA -0.141 4.429 4.570 0.000 0.000 0.278 93 c C 2.302 176.419 174.090 0.045 0.000 1.224 93 c CA 0.672 56.935 56.329 -0.110 0.000 1.732 93 c CB -0.634 41.890 42.510 0.023 0.000 2.050 93 c HN 0.369 nan 8.230 nan 0.000 0.463 94 D N -0.211 120.216 120.400 0.045 0.000 2.117 94 D HA -0.120 4.520 4.640 0.000 0.000 0.197 94 D C 2.289 178.489 176.300 -0.166 0.000 0.987 94 D CA 0.905 54.914 54.000 0.015 0.000 0.829 94 D CB -0.564 40.266 40.800 0.049 0.000 0.961 94 D HN 0.512 nan 8.370 nan 0.000 0.460 95 R N 0.562 120.955 120.500 -0.178 0.000 2.070 95 R HA -0.120 4.220 4.340 0.000 0.000 0.233 95 R C 2.021 178.220 176.300 -0.169 0.000 1.137 95 R CA 1.789 57.785 56.100 -0.173 0.000 0.945 95 R CB -0.338 29.876 30.300 -0.143 0.000 0.845 95 R HN 0.052 nan 8.270 nan 0.000 0.430 96 T N 0.855 115.323 114.554 -0.143 0.000 2.759 96 T HA -0.161 4.189 4.350 0.000 0.000 0.269 96 T C 1.806 176.411 174.700 -0.158 0.000 1.042 96 T CA 1.403 63.432 62.100 -0.118 0.000 1.140 96 T CB -0.314 68.499 68.868 -0.092 0.000 0.864 96 T HN 0.486 nan 8.240 nan 0.000 0.455 97 A N 1.686 124.358 122.820 -0.246 0.000 1.845 97 A HA 0.173 4.493 4.320 0.000 0.000 0.215 97 A C 2.728 179.847 177.584 -0.775 0.000 1.195 97 A CA 1.904 53.634 52.037 -0.511 0.000 0.616 97 A CB -1.387 17.143 19.000 -0.784 0.000 0.832 97 A HN 0.500 nan 8.150 nan 0.000 0.443 98 A N 0.010 122.427 122.820 -0.671 0.000 1.884 98 A HA -0.227 4.093 4.320 0.000 0.000 0.219 98 A C 2.169 179.604 177.584 -0.248 0.000 1.197 98 A CA 1.930 53.659 52.037 -0.512 0.000 0.637 98 A CB -0.826 17.988 19.000 -0.311 0.000 0.827 98 A HN 0.529 nan 8.150 nan 0.000 0.450 99 I N -1.145 119.326 120.570 -0.165 0.000 2.163 99 I HA -0.330 3.840 4.170 0.000 0.000 0.243 99 I C 2.714 178.830 176.117 -0.002 0.000 1.085 99 I CA 1.477 62.740 61.300 -0.062 0.000 1.347 99 I CB -0.465 37.500 38.000 -0.058 0.000 1.044 99 I HN 0.581 nan 8.210 nan 0.000 0.408 100 c N 0.737 119.337 118.600 -0.000 0.000 2.401 100 c HA -0.237 4.334 4.570 0.000 0.000 0.276 100 c C 2.792 177.036 174.090 0.255 0.000 1.233 100 c CA 0.839 57.235 56.329 0.112 0.000 1.753 100 c CB -1.129 41.464 42.510 0.139 0.000 2.029 100 c HN 0.422 nan 8.230 nan 0.000 0.478 101 F N 1.664 121.552 119.950 -0.104 0.000 2.113 101 F HA 0.036 4.562 4.527 -0.002 0.000 0.297 101 F C 2.634 178.440 175.800 0.010 0.000 1.103 101 F CA 1.233 59.176 58.000 -0.095 0.000 1.248 101 F CB -1.649 37.154 39.000 -0.328 0.000 0.999 101 F HN 0.263 nan 8.300 nan 0.000 0.475 102 A N -0.226 122.718 122.820 0.207 0.000 1.978 102 A HA -0.208 4.112 4.320 0.000 0.000 0.220 102 A C 2.286 179.933 177.584 0.106 0.000 1.170 102 A CA 1.644 53.765 52.037 0.140 0.000 0.636 102 A CB -0.635 18.413 19.000 0.081 0.000 0.810 102 A HN 0.339 nan 8.150 nan 0.000 0.448 103 K N -0.433 120.022 120.400 0.092 0.000 2.116 103 K HA 0.157 4.477 4.320 0.000 0.000 0.203 103 K C 1.057 177.693 176.600 0.060 0.000 1.052 103 K CA 0.560 56.886 56.287 0.064 0.000 0.952 103 K CB -0.245 32.285 32.500 0.050 0.000 0.729 103 K HN 0.464 nan 8.250 nan 0.000 0.446 104 A N 2.613 125.473 122.820 0.067 0.000 2.351 104 A HA 0.287 4.607 4.320 0.000 0.000 0.257 104 A C -2.365 175.244 177.584 0.042 0.000 1.087 104 A CA -1.170 50.888 52.037 0.035 0.000 0.798 104 A CB -0.007 18.990 19.000 -0.005 0.000 1.033 104 A HN -0.036 nan 8.150 nan 0.000 0.488 105 P HA 0.273 nan 4.420 nan 0.000 0.276 105 P C -1.276 176.054 177.300 0.049 0.000 1.244 105 P CA 0.103 63.234 63.100 0.052 0.000 0.801 105 P CB 0.307 32.031 31.700 0.038 0.000 1.006 106 Y N 1.715 122.000 120.300 -0.025 0.000 2.464 106 Y HA 0.310 4.866 4.550 0.009 0.000 0.326 106 Y C -0.385 175.549 175.900 0.057 0.000 0.969 106 Y CA -0.733 57.343 58.100 -0.041 0.000 1.270 106 Y CB 0.279 38.672 38.460 -0.112 0.000 1.103 106 Y HN 0.238 nan 8.280 nan 0.000 0.491 107 N N 3.846 122.558 118.700 0.020 0.000 2.422 107 N HA 0.049 4.789 4.740 0.000 0.000 0.264 107 N C 0.779 176.337 175.510 0.080 0.000 1.063 107 N CA 0.024 53.115 53.050 0.068 0.000 0.959 107 N CB 1.849 40.344 38.487 0.013 0.000 1.087 107 N HN 0.644 nan 8.380 nan 0.000 0.483 108 T N 0.196 114.841 114.554 0.152 0.000 3.118 108 T HA -0.066 4.284 4.350 0.000 0.000 0.260 108 T C 1.596 176.308 174.700 0.021 0.000 1.139 108 T CA 0.944 63.142 62.100 0.162 0.000 1.085 108 T CB 0.041 68.995 68.868 0.143 0.000 0.934 108 T HN 0.611 nan 8.240 nan 0.000 0.518 109 S N 0.342 116.016 115.700 -0.043 0.000 2.558 109 S HA 0.134 4.604 4.470 0.000 0.000 0.217 109 S C 1.534 176.028 174.600 -0.176 0.000 0.975 109 S CA -0.110 58.040 58.200 -0.084 0.000 0.912 109 S CB -0.044 63.118 63.200 -0.063 0.000 0.776 109 S HN 0.378 nan 8.310 nan 0.000 0.526 110 N N 1.313 119.823 118.700 -0.318 0.000 2.299 110 N HA 0.171 4.912 4.740 0.000 0.000 0.187 110 N C 1.378 176.461 175.510 -0.710 0.000 1.099 110 N CA 0.340 53.050 53.050 -0.567 0.000 0.867 110 N CB 0.187 38.156 38.487 -0.864 0.000 0.974 110 N HN 0.230 nan 8.380 nan 0.000 0.477 111 V N 0.855 120.505 119.914 -0.439 0.000 2.363 111 V HA -0.175 3.945 4.120 0.000 0.000 0.254 111 V C 1.373 177.366 176.094 -0.167 0.000 1.074 111 V CA 1.576 63.750 62.300 -0.211 0.000 1.069 111 V CB -0.286 31.540 31.823 0.006 0.000 0.659 111 V HN 0.315 nan 8.190 nan 0.000 0.455 112 M N -0.738 118.762 119.600 -0.166 0.000 4.568 112 M HA 0.350 4.830 4.480 0.000 0.000 0.533 112 M C 0.434 176.666 176.300 -0.114 0.000 2.143 112 M CA 0.025 55.257 55.300 -0.113 0.000 0.483 112 M CB 0.761 33.323 32.600 -0.064 0.000 1.438 112 M HN 0.281 nan 8.290 nan 0.000 0.591 113 I N -2.376 118.103 120.570 -0.152 0.000 3.749 113 I HA 0.281 4.451 4.170 0.000 0.000 0.314 113 I C 0.518 176.575 176.117 -0.099 0.000 1.267 113 I CA -0.423 60.803 61.300 -0.122 0.000 1.169 113 I CB -0.355 37.558 38.000 -0.144 0.000 1.009 113 I HN 0.198 nan 8.210 nan 0.000 0.444 114 R N 1.611 122.055 120.500 -0.094 0.000 2.623 114 R HA 0.012 4.352 4.340 0.000 0.000 0.271 114 R C 1.208 177.471 176.300 -0.063 0.000 1.043 114 R CA 0.713 56.765 56.100 -0.080 0.000 1.083 114 R CB 0.845 31.103 30.300 -0.070 0.000 0.974 114 R HN 0.446 nan 8.270 nan 0.000 0.436 115 S N 0.763 116.427 115.700 -0.061 0.000 3.017 115 S HA -0.211 4.259 4.470 0.000 0.000 0.283 115 S C 1.187 175.762 174.600 -0.042 0.000 1.304 115 S CA 1.902 60.074 58.200 -0.047 0.000 1.224 115 S CB -0.591 62.587 63.200 -0.038 0.000 1.480 115 S HN 0.816 nan 8.310 nan 0.000 0.698 116 T N 1.082 115.607 114.554 -0.048 0.000 3.160 116 T HA 0.123 4.473 4.350 0.000 0.000 0.257 116 T C 1.088 175.765 174.700 -0.039 0.000 1.147 116 T CA 1.162 63.236 62.100 -0.043 0.000 1.064 116 T CB -0.425 68.412 68.868 -0.050 0.000 0.949 116 T HN 0.714 nan 8.240 nan 0.000 0.526 117 N N -0.564 118.114 118.700 -0.038 0.000 2.964 117 N HA -0.196 4.544 4.740 0.000 0.000 0.173 117 N C 1.059 176.551 175.510 -0.030 0.000 1.166 117 N CA 1.532 54.563 53.050 -0.030 0.000 1.046 117 N CB -1.510 36.962 38.487 -0.026 0.000 0.981 117 N HN 0.477 nan 8.380 nan 0.000 0.559 118 S N -0.362 115.316 115.700 -0.037 0.000 2.503 118 S HA 0.230 4.700 4.470 0.000 0.000 0.217 118 S C 0.946 175.531 174.600 -0.025 0.000 0.999 118 S CA 0.713 58.894 58.200 -0.031 0.000 0.914 118 S CB -0.317 62.860 63.200 -0.039 0.000 0.782 118 S HN 0.386 nan 8.310 nan 0.000 0.520 119 c N 3.708 122.285 118.600 -0.038 0.000 2.478 119 c HA 0.481 5.051 4.570 0.000 0.000 0.471 119 c C 0.738 174.806 174.090 -0.036 0.000 1.146 119 c CA -1.333 54.970 56.329 -0.044 0.000 1.532 119 c CB -1.873 40.583 42.510 -0.090 0.000 1.622 119 c HN 0.581 nan 8.230 nan 0.000 0.568 120 Q N 0.000 119.792 119.800 -0.014 0.000 2.315 120 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 120 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 120 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481