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 3ejj_1_B DATA FIRST_RESID 4 DATA SEQUENCE SEHcSHMIGN GHLKVLQQLI DSQMETSCQI AFEFVDQEQL DDPVcYLKKA DATA SEQUENCE FFLVQDIIDE TMRFKDNTPN ANATERLQEL SNNLNScFTK DYEEQNKAcV DATA SEQUENCE RTFHETPLQL LEKIKNFFNE TKNLLEKDWN IFTKNcNNSF AKcSS 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.569 174.600 -0.052 0.000 1.055 4 S CA 0.000 58.272 58.200 0.119 0.000 1.107 4 S CB 0.000 63.347 63.200 0.244 0.000 0.593 5 E N 1.605 121.559 120.200 -0.409 0.000 2.127 5 E HA -0.042 4.307 4.350 -0.003 0.000 0.191 5 E C 1.548 177.844 176.600 -0.507 0.000 0.964 5 E CA 0.981 56.782 56.400 -0.999 0.000 0.832 5 E CB -0.160 29.006 29.700 -0.890 0.000 0.790 5 E HN 0.646 nan 8.360 nan 0.000 0.465 6 H N 0.428 119.282 119.070 -0.361 0.000 2.492 6 H HA -0.124 4.430 4.556 -0.003 0.000 0.296 6 H C 2.184 177.187 175.328 -0.542 0.000 1.095 6 H CA 1.644 57.424 56.048 -0.447 0.000 1.281 6 H CB -0.637 28.969 29.762 -0.260 0.000 1.374 6 H HN 0.260 nan 8.280 nan 0.000 0.545 7 c N -0.190 118.227 118.600 -0.305 0.000 2.411 7 c HA -0.165 4.403 4.570 -0.003 0.000 0.279 7 c C 2.837 176.815 174.090 -0.187 0.000 1.288 7 c CA 1.363 57.576 56.329 -0.193 0.000 1.764 7 c CB -1.363 41.150 42.510 0.005 0.000 1.974 7 c HN 0.719 nan 8.230 nan 0.000 0.498 8 S N 0.815 116.406 115.700 -0.183 0.000 2.369 8 S HA -0.207 4.261 4.470 -0.003 0.000 0.225 8 S C 1.056 175.678 174.600 0.037 0.000 1.043 8 S CA 1.886 60.098 58.200 0.021 0.000 1.074 8 S CB -0.631 62.601 63.200 0.054 0.000 0.962 8 S HN 0.945 nan 8.310 nan 0.000 0.433 9 H N -0.395 118.584 119.070 -0.152 0.000 2.423 9 H HA 0.613 5.167 4.556 -0.003 0.000 0.227 9 H C 0.509 175.728 175.328 -0.181 0.000 1.596 9 H CA -0.414 55.558 56.048 -0.127 0.000 1.207 9 H CB -0.295 29.403 29.762 -0.107 0.000 1.595 9 H HN 0.299 nan 8.280 nan 0.000 0.534 10 M N 0.930 120.410 119.600 -0.200 0.000 2.257 10 M HA 0.264 4.743 4.480 -0.003 0.000 0.229 10 M C 0.370 176.706 176.300 0.061 0.000 1.199 10 M CA 0.581 55.780 55.300 -0.168 0.000 1.186 10 M CB 0.319 32.856 32.600 -0.105 0.000 1.164 10 M HN 0.251 nan 8.290 nan 0.000 0.456 11 I N 0.749 121.403 120.570 0.140 0.000 2.938 11 I HA 0.355 4.523 4.170 -0.003 0.000 0.285 11 I C 0.694 176.875 176.117 0.107 0.000 1.182 11 I CA 0.091 61.561 61.300 0.283 0.000 1.388 11 I CB 0.283 38.406 38.000 0.206 0.000 1.390 11 I HN 0.559 nan 8.210 nan 0.000 0.600 12 G N 2.299 110.964 108.800 -0.225 0.000 2.894 12 G HA2 0.155 4.114 3.960 -0.003 0.000 0.164 12 G HA3 0.155 4.114 3.960 -0.003 0.000 0.164 12 G C -0.047 174.591 174.900 -0.435 0.000 1.180 12 G CA -0.283 44.643 45.100 -0.290 0.000 0.997 12 G HN 0.503 nan 8.290 nan 0.000 0.572 13 N N 0.161 118.661 118.700 -0.333 0.000 2.273 13 N HA 0.061 4.799 4.740 -0.003 0.000 0.192 13 N C 1.986 177.363 175.510 -0.222 0.000 1.132 13 N CA 0.768 53.682 53.050 -0.227 0.000 0.887 13 N CB 0.945 39.370 38.487 -0.104 0.000 1.048 13 N HN 0.483 nan 8.380 nan 0.000 0.490 14 G N 0.679 109.333 108.800 -0.243 0.000 2.535 14 G HA2 -0.201 3.758 3.960 -0.003 0.000 0.218 14 G HA3 -0.201 3.758 3.960 -0.003 0.000 0.218 14 G C 0.957 175.924 174.900 0.112 0.000 1.122 14 G CA 0.875 45.973 45.100 -0.003 0.000 0.769 14 G HN 0.469 nan 8.290 nan 0.000 0.549 15 H N -2.270 116.784 119.070 -0.027 0.000 3.583 15 H HA 0.177 4.731 4.556 -0.003 0.000 0.251 15 H C 2.007 177.321 175.328 -0.024 0.000 1.060 15 H CA -0.180 55.841 56.048 -0.045 0.000 1.159 15 H CB -0.473 29.236 29.762 -0.089 0.000 1.496 15 H HN 0.178 nan 8.280 nan 0.000 0.540 16 L N 2.025 123.172 121.223 -0.125 0.000 2.046 16 L HA -0.074 4.265 4.340 -0.003 0.000 0.208 16 L C 2.058 178.932 176.870 0.008 0.000 1.077 16 L CA 1.700 56.527 54.840 -0.020 0.000 0.747 16 L CB -0.268 41.761 42.059 -0.049 0.000 0.896 16 L HN -0.065 nan 8.230 nan 0.000 0.432 17 K N -0.701 119.686 120.400 -0.021 0.000 2.097 17 K HA -0.025 4.294 4.320 -0.003 0.000 0.205 17 K C 2.082 178.683 176.600 0.002 0.000 1.050 17 K CA 1.455 57.738 56.287 -0.007 0.000 0.938 17 K CB -0.824 31.666 32.500 -0.016 0.000 0.718 17 K HN 0.305 nan 8.250 nan 0.000 0.442 18 V N 1.664 121.582 119.914 0.006 0.000 2.490 18 V HA -0.196 3.923 4.120 -0.003 0.000 0.250 18 V C 2.271 178.360 176.094 -0.008 0.000 1.061 18 V CA 1.199 63.498 62.300 -0.003 0.000 1.064 18 V CB -0.516 31.313 31.823 0.010 0.000 0.670 18 V HN 0.138 nan 8.190 nan 0.000 0.461 19 L N -0.220 121.019 121.223 0.027 0.000 2.395 19 L HA -0.030 4.309 4.340 -0.003 0.000 0.218 19 L C 2.192 179.083 176.870 0.036 0.000 1.130 19 L CA 1.645 56.514 54.840 0.048 0.000 0.826 19 L CB -0.441 41.699 42.059 0.133 0.000 0.941 19 L HN 0.280 nan 8.230 nan 0.000 0.451 20 Q N -0.443 119.373 119.800 0.026 0.000 2.123 20 Q HA -0.120 4.218 4.340 -0.003 0.000 0.196 20 Q C 2.149 178.151 176.000 0.005 0.000 0.958 20 Q CA 1.564 57.379 55.803 0.020 0.000 0.841 20 Q CB -0.127 28.622 28.738 0.018 0.000 0.915 20 Q HN 0.626 nan 8.270 nan 0.000 0.455 21 Q N -0.305 119.491 119.800 -0.008 0.000 2.291 21 Q HA -0.121 4.217 4.340 -0.003 0.000 0.206 21 Q C 1.717 177.700 176.000 -0.028 0.000 0.976 21 Q CA 0.797 56.590 55.803 -0.017 0.000 0.875 21 Q CB -0.123 28.599 28.738 -0.026 0.000 0.927 21 Q HN 0.294 nan 8.270 nan 0.000 0.450 22 L N 0.791 121.989 121.223 -0.041 0.000 1.988 22 L HA -0.140 4.198 4.340 -0.003 0.000 0.207 22 L C 2.013 178.887 176.870 0.007 0.000 1.071 22 L CA 1.726 56.527 54.840 -0.065 0.000 0.744 22 L CB -0.666 41.338 42.059 -0.092 0.000 0.893 22 L HN 0.285 nan 8.230 nan 0.000 0.433 23 I N 0.201 120.782 120.570 0.019 0.000 2.179 23 I HA -0.301 3.868 4.170 -0.003 0.000 0.242 23 I C 2.005 178.136 176.117 0.023 0.000 1.088 23 I CA 1.327 62.644 61.300 0.029 0.000 1.357 23 I CB -0.522 37.491 38.000 0.022 0.000 1.051 23 I HN 0.239 nan 8.210 nan 0.000 0.409 24 D N 0.585 120.994 120.400 0.014 0.000 2.265 24 D HA -0.139 4.499 4.640 -0.003 0.000 0.208 24 D C 2.175 178.484 176.300 0.016 0.000 0.977 24 D CA 1.607 55.615 54.000 0.012 0.000 0.871 24 D CB -0.155 40.649 40.800 0.007 0.000 0.925 24 D HN 0.398 nan 8.370 nan 0.000 0.485 25 S N -0.680 115.033 115.700 0.022 0.000 2.575 25 S HA 0.025 4.494 4.470 -0.003 0.000 0.215 25 S C 0.798 175.427 174.600 0.048 0.000 0.966 25 S CA -0.349 57.869 58.200 0.031 0.000 0.911 25 S CB 0.272 63.489 63.200 0.029 0.000 0.780 25 S HN -0.067 nan 8.310 nan 0.000 0.514 26 Q N 1.433 121.262 119.800 0.049 0.000 2.261 26 Q HA 0.357 4.696 4.340 -0.003 0.000 0.252 26 Q C -0.510 175.506 176.000 0.027 0.000 0.915 26 Q CA -0.110 55.722 55.803 0.049 0.000 0.915 26 Q CB 1.364 30.133 28.738 0.051 0.000 1.204 26 Q HN 0.512 nan 8.270 nan 0.000 0.421 27 M N 2.117 121.730 119.600 0.021 0.000 2.219 27 M HA -0.002 4.476 4.480 -0.003 0.000 0.353 27 M C 0.291 176.594 176.300 0.006 0.000 1.304 27 M CA 0.256 55.563 55.300 0.012 0.000 1.115 27 M CB 0.360 32.966 32.600 0.009 0.000 1.664 27 M HN 0.477 nan 8.290 nan 0.000 0.459 28 E N 4.936 125.138 120.200 0.005 0.000 1.932 28 E HA 0.125 4.474 4.350 -0.003 0.000 0.275 28 E C -0.820 175.780 176.600 0.001 0.000 1.159 28 E CA -0.206 56.195 56.400 0.002 0.000 0.905 28 E CB 0.360 30.061 29.700 0.002 0.000 1.059 28 E HN 0.751 nan 8.360 nan 0.000 0.400 29 T N -0.003 114.550 114.554 -0.001 0.000 2.807 29 T HA 0.243 4.592 4.350 -0.003 0.000 0.277 29 T C 1.088 175.789 174.700 0.001 0.000 1.006 29 T CA -0.184 61.916 62.100 -0.000 0.000 1.006 29 T CB 1.178 70.045 68.868 -0.001 0.000 1.274 29 T HN 0.231 nan 8.240 nan 0.000 0.569 30 S N -1.101 114.600 115.700 0.003 0.000 2.562 30 S HA 0.061 4.530 4.470 -0.003 0.000 0.221 30 S C 1.229 175.834 174.600 0.009 0.000 0.975 30 S CA -0.375 57.828 58.200 0.005 0.000 0.918 30 S CB -1.322 61.880 63.200 0.004 0.000 0.772 30 S HN 0.901 nan 8.310 nan 0.000 0.531 31 C N 3.901 123.205 119.300 0.007 0.000 2.538 31 C HA 0.281 4.740 4.460 -0.003 0.000 0.408 31 C C 0.263 175.267 174.990 0.024 0.000 1.421 31 C CA -0.205 58.820 59.018 0.011 0.000 1.642 31 C CB -1.084 26.657 27.740 0.000 0.000 2.553 31 C HN 0.752 nan 8.230 nan 0.000 0.604 32 Q N 7.018 126.844 119.800 0.044 0.000 2.263 32 Q HA 0.679 5.017 4.340 -0.003 0.000 0.266 32 Q C -0.847 175.225 176.000 0.121 0.000 1.002 32 Q CA -0.754 55.098 55.803 0.080 0.000 0.790 32 Q CB 1.042 29.833 28.738 0.089 0.000 1.272 32 Q HN 0.852 nan 8.270 nan 0.000 0.435 33 I N -0.713 119.946 120.570 0.148 0.000 2.822 33 I HA 0.938 5.106 4.170 -0.003 0.000 0.312 33 I C -0.439 175.855 176.117 0.296 0.000 1.011 33 I CA -1.231 60.176 61.300 0.179 0.000 1.105 33 I CB 1.766 39.830 38.000 0.106 0.000 1.291 33 I HN 0.716 nan 8.210 nan 0.000 0.474 34 A N 3.881 126.833 122.820 0.220 0.000 2.304 34 A HA 0.869 5.188 4.320 -0.003 0.000 0.301 34 A C -0.741 176.955 177.584 0.186 0.000 1.132 34 A CA -0.374 51.679 52.037 0.027 0.000 0.819 34 A CB 0.441 19.398 19.000 -0.071 0.000 1.094 34 A HN 0.843 nan 8.150 nan 0.000 0.492 35 F N -1.152 118.738 119.950 -0.100 0.000 2.744 35 F HA 0.604 5.130 4.527 -0.003 0.000 0.311 35 F C -0.893 174.905 175.800 -0.003 0.000 1.144 35 F CA -1.081 56.894 58.000 -0.041 0.000 0.938 35 F CB 1.179 40.166 39.000 -0.023 0.000 1.292 35 F HN 0.354 nan 8.300 nan 0.000 0.444 36 E N 2.211 122.482 120.200 0.119 0.000 2.146 36 E HA 0.506 4.854 4.350 -0.003 0.000 0.282 36 E C -1.669 175.073 176.600 0.237 0.000 0.989 36 E CA -0.133 56.285 56.400 0.029 0.000 0.799 36 E CB 2.052 31.741 29.700 -0.018 0.000 1.088 36 E HN 0.678 nan 8.360 nan 0.000 0.397 37 F N 0.833 120.761 119.950 -0.037 0.000 2.711 37 F HA 0.268 4.793 4.527 -0.002 0.000 0.313 37 F C -0.713 175.066 175.800 -0.034 0.000 1.141 37 F CA -1.153 56.885 58.000 0.063 0.000 0.941 37 F CB 1.414 40.639 39.000 0.375 0.000 1.349 37 F HN 0.161 nan 8.300 nan 0.000 0.464 38 V N 2.788 122.368 119.914 -0.556 0.000 2.655 38 V HA 0.146 4.264 4.120 -0.003 0.000 0.300 38 V C -0.757 175.397 176.094 0.100 0.000 1.044 38 V CA 0.119 62.229 62.300 -0.317 0.000 1.095 38 V CB 0.892 32.344 31.823 -0.618 0.000 0.952 38 V HN 0.671 nan 8.190 nan 0.000 0.485 39 D N 4.602 125.021 120.400 0.033 0.000 2.411 39 D HA 0.252 4.891 4.640 -0.003 0.000 0.225 39 D C 1.002 177.427 176.300 0.209 0.000 1.156 39 D CA 0.076 54.133 54.000 0.096 0.000 0.874 39 D CB 1.346 42.101 40.800 -0.076 0.000 1.034 39 D HN 0.697 nan 8.370 nan 0.000 0.502 40 Q N 2.221 122.223 119.800 0.338 0.000 2.368 40 Q HA -0.204 4.135 4.340 -0.003 0.000 0.210 40 Q C 1.232 177.338 176.000 0.176 0.000 0.982 40 Q CA 0.844 56.817 55.803 0.284 0.000 0.884 40 Q CB 0.157 29.037 28.738 0.236 0.000 0.933 40 Q HN 0.664 nan 8.270 nan 0.000 0.460 41 E N 0.650 120.939 120.200 0.148 0.000 2.333 41 E HA -0.195 4.153 4.350 -0.003 0.000 0.198 41 E C 0.711 177.359 176.600 0.081 0.000 1.007 41 E CA 0.779 57.238 56.400 0.100 0.000 0.845 41 E CB 0.307 30.055 29.700 0.079 0.000 0.766 41 E HN 0.219 nan 8.360 nan 0.000 0.507 42 Q N -0.199 119.655 119.800 0.090 0.000 2.084 42 Q HA 0.390 4.728 4.340 -0.003 0.000 0.230 42 Q C -1.172 174.898 176.000 0.117 0.000 0.806 42 Q CA -0.062 55.790 55.803 0.082 0.000 1.083 42 Q CB 1.400 30.169 28.738 0.052 0.000 1.208 42 Q HN 0.072 nan 8.270 nan 0.000 0.462 43 L N 0.179 121.492 121.223 0.151 0.000 2.620 43 L HA 0.355 4.693 4.340 -0.003 0.000 0.261 43 L C -0.791 176.193 176.870 0.191 0.000 0.978 43 L CA -0.074 54.883 54.840 0.196 0.000 0.897 43 L CB 1.282 43.498 42.059 0.262 0.000 1.207 43 L HN 0.078 nan 8.230 nan 0.000 0.425 44 D N 0.856 121.337 120.400 0.134 0.000 2.277 44 D HA -0.011 4.628 4.640 -0.003 0.000 0.209 44 D C 0.136 176.493 176.300 0.095 0.000 0.970 44 D CA 0.295 54.353 54.000 0.097 0.000 0.874 44 D CB 0.482 41.322 40.800 0.066 0.000 0.982 44 D HN 0.468 nan 8.370 nan 0.000 0.504 45 D N 1.459 121.924 120.400 0.109 0.000 2.382 45 D HA 0.013 4.652 4.640 -0.003 0.000 0.259 45 D C -1.686 174.709 176.300 0.159 0.000 1.224 45 D CA -1.645 52.416 54.000 0.101 0.000 0.894 45 D CB 1.874 42.715 40.800 0.068 0.000 1.127 45 D HN -0.103 nan 8.370 nan 0.000 0.487 46 P HA -0.110 nan 4.420 nan 0.000 0.219 46 P C 1.472 178.918 177.300 0.245 0.000 1.150 46 P CA 0.403 63.602 63.100 0.166 0.000 0.814 46 P CB 0.327 32.079 31.700 0.087 0.000 0.787 47 V N -0.868 119.156 119.914 0.184 0.000 2.407 47 V HA -0.236 3.882 4.120 -0.003 0.000 0.248 47 V C 2.124 178.381 176.094 0.271 0.000 1.055 47 V CA 1.879 64.306 62.300 0.211 0.000 1.049 47 V CB -1.447 30.445 31.823 0.116 0.000 0.662 47 V HN 0.200 nan 8.190 nan 0.000 0.455 48 c N -1.546 117.187 118.600 0.221 0.000 2.696 48 c HA 0.142 4.710 4.570 -0.003 0.000 0.264 48 c C 2.360 176.662 174.090 0.354 0.000 1.288 48 c CA -0.438 56.029 56.329 0.231 0.000 1.717 48 c CB -1.190 41.342 42.510 0.037 0.000 1.893 48 c HN 0.648 nan 8.230 nan 0.000 0.577 49 Y N 1.738 122.180 120.300 0.236 0.000 2.092 49 Y HA -0.080 4.469 4.550 -0.003 0.000 0.282 49 Y C 2.245 178.312 175.900 0.279 0.000 1.126 49 Y CA 1.489 59.725 58.100 0.228 0.000 1.111 49 Y CB -0.448 38.142 38.460 0.216 0.000 0.987 49 Y HN 0.036 nan 8.280 nan 0.000 0.489 50 L N 1.057 122.587 121.223 0.511 0.000 2.129 50 L HA -0.258 4.081 4.340 -0.003 0.000 0.212 50 L C 2.430 179.567 176.870 0.444 0.000 1.087 50 L CA 1.890 57.052 54.840 0.537 0.000 0.757 50 L CB -1.382 41.001 42.059 0.541 0.000 0.896 50 L HN 0.331 nan 8.230 nan 0.000 0.434 51 K N 0.551 121.165 120.400 0.357 0.000 2.001 51 K HA -0.175 4.143 4.320 -0.003 0.000 0.208 51 K C 2.042 178.772 176.600 0.216 0.000 1.048 51 K CA 1.145 57.634 56.287 0.336 0.000 0.932 51 K CB -0.054 32.669 32.500 0.373 0.000 0.715 51 K HN 0.031 nan 8.250 nan 0.000 0.437 52 K N 0.659 121.173 120.400 0.190 0.000 2.209 52 K HA -0.038 4.281 4.320 -0.003 0.000 0.204 52 K C 1.849 178.311 176.600 -0.231 0.000 1.048 52 K CA 1.141 57.392 56.287 -0.060 0.000 0.940 52 K CB -0.135 32.311 32.500 -0.091 0.000 0.729 52 K HN 0.258 nan 8.250 nan 0.000 0.451 53 A N -0.109 122.545 122.820 -0.276 0.000 1.970 53 A HA -0.063 4.255 4.320 -0.003 0.000 0.216 53 A C 2.014 179.292 177.584 -0.510 0.000 1.170 53 A CA 0.430 52.147 52.037 -0.533 0.000 0.645 53 A CB -0.568 18.106 19.000 -0.542 0.000 0.816 53 A HN 0.341 nan 8.150 nan 0.000 0.447 54 F N -0.300 119.365 119.950 -0.474 0.000 2.045 54 F HA -0.330 4.196 4.527 -0.002 0.000 0.297 54 F C 1.992 177.535 175.800 -0.428 0.000 1.114 54 F CA 2.492 60.120 58.000 -0.619 0.000 1.207 54 F CB -0.362 38.133 39.000 -0.841 0.000 0.964 54 F HN 0.325 nan 8.300 nan 0.000 0.486 55 F N 0.808 120.463 119.950 -0.492 0.000 2.025 55 F HA -0.298 4.228 4.527 -0.003 0.000 0.297 55 F C 1.965 177.506 175.800 -0.430 0.000 1.132 55 F CA 1.700 59.423 58.000 -0.461 0.000 1.191 55 F CB -0.981 37.856 39.000 -0.272 0.000 0.963 55 F HN -0.070 nan 8.300 nan 0.000 0.481 56 L N 0.102 121.082 121.223 -0.405 0.000 1.997 56 L HA -0.257 4.082 4.340 -0.003 0.000 0.216 56 L C 2.669 179.319 176.870 -0.367 0.000 1.074 56 L CA 1.601 56.206 54.840 -0.392 0.000 0.763 56 L CB -1.964 39.908 42.059 -0.311 0.000 0.890 56 L HN 0.118 nan 8.230 nan 0.000 0.434 57 V N -0.608 119.047 119.914 -0.431 0.000 2.231 57 V HA -0.373 3.746 4.120 -0.003 0.000 0.248 57 V C 2.664 178.515 176.094 -0.404 0.000 1.054 57 V CA 1.889 63.930 62.300 -0.432 0.000 1.015 57 V CB -0.574 30.722 31.823 -0.878 0.000 0.638 57 V HN 0.543 nan 8.190 nan 0.000 0.444 58 Q N -0.847 118.617 119.800 -0.560 0.000 2.197 58 Q HA -0.268 4.070 4.340 -0.003 0.000 0.207 58 Q C 2.009 177.784 176.000 -0.375 0.000 0.984 58 Q CA 1.927 57.454 55.803 -0.459 0.000 0.869 58 Q CB -0.216 28.154 28.738 -0.614 0.000 0.906 58 Q HN 0.696 nan 8.270 nan 0.000 0.426 59 D N 0.221 120.334 120.400 -0.478 0.000 2.077 59 D HA -0.143 4.496 4.640 -0.003 0.000 0.196 59 D C 1.953 178.117 176.300 -0.226 0.000 0.986 59 D CA 0.773 54.540 54.000 -0.388 0.000 0.829 59 D CB -0.280 40.241 40.800 -0.465 0.000 0.983 59 D HN 0.141 nan 8.370 nan 0.000 0.453 60 I N 1.792 122.246 120.570 -0.192 0.000 2.074 60 I HA -0.290 3.879 4.170 -0.003 0.000 0.238 60 I C 2.444 178.500 176.117 -0.102 0.000 1.037 60 I CA 1.167 62.389 61.300 -0.129 0.000 1.301 60 I CB -1.187 36.730 38.000 -0.139 0.000 1.016 60 I HN 0.064 nan 8.210 nan 0.000 0.400 61 I N 0.454 120.972 120.570 -0.086 0.000 2.248 61 I HA -0.314 3.854 4.170 -0.003 0.000 0.248 61 I C 2.372 178.474 176.117 -0.026 0.000 1.107 61 I CA 1.792 63.082 61.300 -0.017 0.000 1.373 61 I CB -1.344 36.668 38.000 0.021 0.000 1.055 61 I HN 0.446 nan 8.210 nan 0.000 0.418 62 D N 0.018 120.374 120.400 -0.074 0.000 2.216 62 D HA -0.117 4.521 4.640 -0.003 0.000 0.208 62 D C 1.866 178.130 176.300 -0.059 0.000 0.960 62 D CA 0.730 54.690 54.000 -0.066 0.000 0.861 62 D CB 0.711 41.452 40.800 -0.098 0.000 0.985 62 D HN 0.269 nan 8.370 nan 0.000 0.493 63 E N -0.125 120.029 120.200 -0.077 0.000 2.094 63 E HA 0.006 4.355 4.350 -0.003 0.000 0.193 63 E C 2.157 178.718 176.600 -0.065 0.000 0.950 63 E CA 0.664 57.024 56.400 -0.067 0.000 0.842 63 E CB -0.386 29.270 29.700 -0.073 0.000 0.816 63 E HN 0.155 nan 8.360 nan 0.000 0.465 64 T N 1.839 116.349 114.554 -0.073 0.000 2.732 64 T HA 0.017 4.365 4.350 -0.003 0.000 0.261 64 T C 1.362 175.996 174.700 -0.110 0.000 1.040 64 T CA 0.700 62.746 62.100 -0.091 0.000 1.145 64 T CB -0.116 68.688 68.868 -0.107 0.000 0.866 64 T HN 0.055 nan 8.240 nan 0.000 0.427 65 M N 2.617 122.184 119.600 -0.055 0.000 3.588 65 M HA 0.103 4.581 4.480 -0.003 0.000 0.197 65 M C 0.234 176.548 176.300 0.022 0.000 1.623 65 M CA 0.176 55.494 55.300 0.029 0.000 1.718 65 M CB -0.366 32.346 32.600 0.188 0.000 1.187 65 M HN -0.094 nan 8.290 nan 0.000 0.541 66 R N 1.621 121.992 120.500 -0.216 0.000 2.294 66 R HA 0.552 4.891 4.340 -0.003 0.000 0.319 66 R C -1.452 174.603 176.300 -0.408 0.000 0.984 66 R CA -0.068 55.938 56.100 -0.157 0.000 0.861 66 R CB 0.721 30.948 30.300 -0.122 0.000 1.104 66 R HN 0.212 nan 8.270 nan 0.000 0.451 67 F N 1.223 121.162 119.950 -0.018 0.000 2.618 67 F HA 0.398 4.923 4.527 -0.003 0.000 0.332 67 F C 0.560 176.353 175.800 -0.012 0.000 1.061 67 F CA -1.046 56.946 58.000 -0.014 0.000 0.974 67 F CB 0.758 39.751 39.000 -0.012 0.000 1.310 67 F HN 0.217 nan 8.300 nan 0.000 0.491 68 K N 0.866 121.370 120.400 0.173 0.000 2.355 68 K HA 0.098 4.416 4.320 -0.003 0.000 0.270 68 K C -0.923 175.730 176.600 0.088 0.000 1.003 68 K CA -0.071 56.271 56.287 0.091 0.000 0.957 68 K CB 0.144 32.686 32.500 0.070 0.000 0.939 68 K HN 0.368 nan 8.250 nan 0.000 0.482 69 D N 2.745 123.177 120.400 0.053 0.000 2.455 69 D HA -0.001 4.638 4.640 -0.003 0.000 0.241 69 D C -0.058 176.261 176.300 0.031 0.000 1.138 69 D CA 0.834 54.857 54.000 0.040 0.000 0.877 69 D CB 0.081 40.896 40.800 0.025 0.000 1.187 69 D HN 0.697 nan 8.370 nan 0.000 0.451 70 N N -0.418 118.296 118.700 0.022 0.000 2.741 70 N HA -0.177 4.562 4.740 -0.003 0.000 0.250 70 N C -0.494 175.021 175.510 0.009 0.000 1.115 70 N CA 0.632 53.689 53.050 0.011 0.000 0.724 70 N CB -0.921 37.572 38.487 0.009 0.000 1.090 70 N HN 0.555 nan 8.380 nan 0.000 0.558 71 T N -3.536 111.027 114.554 0.015 0.000 2.895 71 T HA 0.431 4.779 4.350 -0.003 0.000 0.283 71 T C -1.825 172.859 174.700 -0.027 0.000 1.014 71 T CA -1.959 60.146 62.100 0.008 0.000 1.037 71 T CB 2.438 71.330 68.868 0.040 0.000 1.006 71 T HN -0.329 nan 8.240 nan 0.000 0.468 72 P HA -0.175 nan 4.420 nan 0.000 0.217 72 P C 1.449 178.668 177.300 -0.135 0.000 1.158 72 P CA 1.199 64.258 63.100 -0.067 0.000 0.887 72 P CB 0.013 31.681 31.700 -0.053 0.000 0.792 73 N N -1.160 117.419 118.700 -0.202 0.000 2.309 73 N HA -0.086 4.653 4.740 -0.003 0.000 0.182 73 N C 1.623 176.829 175.510 -0.506 0.000 1.018 73 N CA 1.305 54.060 53.050 -0.492 0.000 0.876 73 N CB -0.633 37.397 38.487 -0.761 0.000 0.972 73 N HN 0.102 nan 8.380 nan 0.000 0.434 74 A N 2.235 124.943 122.820 -0.187 0.000 1.841 74 A HA -0.135 4.183 4.320 -0.003 0.000 0.214 74 A C 2.004 179.548 177.584 -0.067 0.000 1.195 74 A CA 1.279 53.293 52.037 -0.038 0.000 0.611 74 A CB -0.563 18.460 19.000 0.038 0.000 0.835 74 A HN 0.242 nan 8.150 nan 0.000 0.443 75 N N 0.825 119.486 118.700 -0.064 0.000 2.094 75 N HA -0.178 4.560 4.740 -0.003 0.000 0.191 75 N C 1.842 177.307 175.510 -0.076 0.000 1.023 75 N CA 1.641 54.659 53.050 -0.054 0.000 0.857 75 N CB -0.710 37.751 38.487 -0.044 0.000 1.013 75 N HN 0.497 nan 8.380 nan 0.000 0.426 76 A N 0.572 123.319 122.820 -0.121 0.000 1.940 76 A HA -0.146 4.173 4.320 -0.003 0.000 0.219 76 A C 2.351 179.869 177.584 -0.109 0.000 1.176 76 A CA 2.094 54.055 52.037 -0.127 0.000 0.631 76 A CB -0.916 17.967 19.000 -0.196 0.000 0.814 76 A HN 0.364 nan 8.150 nan 0.000 0.446 77 T N -0.991 113.490 114.554 -0.121 0.000 2.937 77 T HA -0.025 4.323 4.350 -0.003 0.000 0.260 77 T C 1.794 176.482 174.700 -0.020 0.000 1.051 77 T CA 1.236 63.312 62.100 -0.040 0.000 1.141 77 T CB -0.165 68.724 68.868 0.035 0.000 0.879 77 T HN 0.619 nan 8.240 nan 0.000 0.459 78 E N 2.043 122.227 120.200 -0.026 0.000 2.026 78 E HA -0.213 4.135 4.350 -0.003 0.000 0.206 78 E C 2.294 178.870 176.600 -0.040 0.000 1.028 78 E CA 1.694 58.081 56.400 -0.023 0.000 0.845 78 E CB -0.143 29.543 29.700 -0.024 0.000 0.772 78 E HN 0.363 nan 8.360 nan 0.000 0.462 79 R N -0.587 119.878 120.500 -0.059 0.000 2.083 79 R HA -0.143 4.195 4.340 -0.003 0.000 0.237 79 R C 2.460 178.685 176.300 -0.126 0.000 1.137 79 R CA 1.328 57.371 56.100 -0.094 0.000 0.951 79 R CB -0.660 29.581 30.300 -0.099 0.000 0.851 79 R HN 0.212 nan 8.270 nan 0.000 0.434 80 L N 1.461 122.622 121.223 -0.104 0.000 2.351 80 L HA -0.224 4.115 4.340 -0.003 0.000 0.220 80 L C 2.346 179.164 176.870 -0.087 0.000 1.127 80 L CA 1.670 56.433 54.840 -0.129 0.000 0.786 80 L CB -0.499 41.539 42.059 -0.035 0.000 0.914 80 L HN 0.267 nan 8.230 nan 0.000 0.443 81 Q N -1.064 118.709 119.800 -0.045 0.000 2.178 81 Q HA -0.120 4.218 4.340 -0.003 0.000 0.195 81 Q C 1.911 177.902 176.000 -0.016 0.000 0.960 81 Q CA 0.796 56.591 55.803 -0.013 0.000 0.843 81 Q CB 0.068 28.801 28.738 -0.008 0.000 0.927 81 Q HN 0.557 nan 8.270 nan 0.000 0.487 82 E N 0.917 121.095 120.200 -0.036 0.000 2.070 82 E HA -0.253 4.095 4.350 -0.003 0.000 0.197 82 E C 2.097 178.683 176.600 -0.023 0.000 1.004 82 E CA 1.416 57.800 56.400 -0.027 0.000 0.805 82 E CB -0.288 29.384 29.700 -0.047 0.000 0.744 82 E HN 0.251 nan 8.360 nan 0.000 0.451 83 L N 1.418 122.588 121.223 -0.088 0.000 1.971 83 L HA -0.246 4.093 4.340 -0.003 0.000 0.215 83 L C 2.207 179.120 176.870 0.071 0.000 1.072 83 L CA 2.190 56.976 54.840 -0.090 0.000 0.758 83 L CB -0.740 41.165 42.059 -0.257 0.000 0.889 83 L HN -0.055 nan 8.230 nan 0.000 0.433 84 S N 0.266 116.024 115.700 0.098 0.000 2.392 84 S HA -0.207 4.261 4.470 -0.003 0.000 0.232 84 S C 1.775 176.544 174.600 0.282 0.000 1.041 84 S CA 1.581 59.939 58.200 0.264 0.000 1.026 84 S CB -0.723 62.562 63.200 0.141 0.000 0.845 84 S HN 0.577 nan 8.310 nan 0.000 0.465 85 N N 1.671 120.463 118.700 0.154 0.000 2.135 85 N HA 0.025 4.764 4.740 -0.003 0.000 0.186 85 N C 1.076 176.695 175.510 0.181 0.000 1.027 85 N CA 0.853 53.994 53.050 0.151 0.000 0.849 85 N CB -0.677 37.857 38.487 0.077 0.000 1.002 85 N HN 0.310 nan 8.380 nan 0.000 0.425 86 N N 0.572 119.355 118.700 0.139 0.000 2.609 86 N HA -0.041 4.698 4.740 -0.003 0.000 0.190 86 N C 0.801 176.416 175.510 0.175 0.000 1.157 86 N CA 0.132 53.260 53.050 0.130 0.000 0.918 86 N CB 0.031 38.569 38.487 0.086 0.000 0.978 86 N HN 0.117 nan 8.380 nan 0.000 0.448 87 L N -0.245 121.139 121.223 0.268 0.000 2.693 87 L HA 0.281 4.619 4.340 -0.003 0.000 0.235 87 L C 0.833 177.867 176.870 0.273 0.000 1.127 87 L CA 0.270 55.297 54.840 0.312 0.000 0.914 87 L CB -0.026 42.313 42.059 0.467 0.000 1.193 87 L HN 0.082 nan 8.230 nan 0.000 0.502 88 N N -1.208 117.682 118.700 0.316 0.000 2.396 88 N HA -0.047 4.692 4.740 -0.003 0.000 0.180 88 N C 1.065 176.692 175.510 0.195 0.000 1.028 88 N CA 0.694 53.916 53.050 0.286 0.000 0.893 88 N CB -0.093 38.570 38.487 0.294 0.000 0.967 88 N HN 0.189 nan 8.380 nan 0.000 0.440 89 S N 0.001 115.804 115.700 0.172 0.000 3.009 89 S HA 0.076 4.545 4.470 -0.003 0.000 0.243 89 S C 0.987 175.660 174.600 0.122 0.000 1.012 89 S CA -0.109 58.172 58.200 0.134 0.000 1.113 89 S CB -0.504 62.767 63.200 0.119 0.000 0.827 89 S HN 0.441 nan 8.310 nan 0.000 0.495 90 c N -0.390 118.286 118.600 0.126 0.000 4.202 90 c HA 0.360 4.929 4.570 -0.003 0.000 0.333 90 c C -0.929 173.112 174.090 -0.081 0.000 2.116 90 c CA -0.377 55.985 56.329 0.055 0.000 1.592 90 c CB -0.605 41.931 42.510 0.042 0.000 2.912 90 c HN 0.489 nan 8.230 nan 0.000 0.558 91 F N 2.495 122.394 119.950 -0.085 0.000 2.402 91 F HA 0.435 4.961 4.527 -0.002 0.000 0.355 91 F C 0.861 176.655 175.800 -0.009 0.000 1.123 91 F CA -0.226 57.695 58.000 -0.132 0.000 1.021 91 F CB 1.418 40.162 39.000 -0.426 0.000 1.160 91 F HN 0.138 nan 8.300 nan 0.000 0.451 92 T N 1.782 116.432 114.554 0.160 0.000 2.743 92 T HA 0.317 4.666 4.350 -0.003 0.000 0.293 92 T C -0.062 174.732 174.700 0.156 0.000 0.945 92 T CA -1.178 61.005 62.100 0.138 0.000 1.030 92 T CB 0.423 69.351 68.868 0.101 0.000 0.912 92 T HN 0.569 nan 8.240 nan 0.000 0.483 93 K N 3.131 123.615 120.400 0.141 0.000 2.542 93 K HA 0.137 4.456 4.320 -0.003 0.000 0.276 93 K C -0.757 175.928 176.600 0.141 0.000 0.963 93 K CA -0.126 56.238 56.287 0.129 0.000 0.975 93 K CB 0.189 32.742 32.500 0.089 0.000 0.901 93 K HN 0.610 nan 8.250 nan 0.000 0.506 94 D N -0.789 119.710 120.400 0.165 0.000 2.621 94 D HA 0.118 4.757 4.640 -0.003 0.000 0.255 94 D C -1.354 175.071 176.300 0.209 0.000 1.122 94 D CA -0.615 53.511 54.000 0.210 0.000 1.096 94 D CB 0.440 41.432 40.800 0.320 0.000 1.282 94 D HN 0.478 nan 8.370 nan 0.000 0.619 95 Y N 1.556 121.921 120.300 0.108 0.000 2.674 95 Y HA 0.174 4.723 4.550 -0.002 0.000 0.354 95 Y C -0.059 175.887 175.900 0.076 0.000 1.089 95 Y CA -0.463 57.681 58.100 0.074 0.000 1.444 95 Y CB -0.024 38.474 38.460 0.064 0.000 1.187 95 Y HN 0.215 nan 8.280 nan 0.000 0.523 96 E N 2.339 122.361 120.200 -0.297 0.000 2.304 96 E HA 0.098 4.447 4.350 -0.003 0.000 0.212 96 E C -0.061 176.284 176.600 -0.424 0.000 1.185 96 E CA -0.219 55.989 56.400 -0.320 0.000 1.326 96 E CB -0.191 29.374 29.700 -0.225 0.000 1.283 96 E HN 0.516 nan 8.360 nan 0.000 0.440 97 E N 1.094 120.890 120.200 -0.673 0.000 2.371 97 E HA 0.068 4.416 4.350 -0.003 0.000 0.257 97 E C -0.382 176.061 176.600 -0.262 0.000 1.134 97 E CA -0.201 55.937 56.400 -0.437 0.000 0.919 97 E CB 0.395 29.831 29.700 -0.440 0.000 1.025 97 E HN 0.114 nan 8.360 nan 0.000 0.438 98 Q N 0.928 120.626 119.800 -0.170 0.000 2.452 98 Q HA -0.301 4.037 4.340 -0.003 0.000 0.318 98 Q C 0.284 176.185 176.000 -0.164 0.000 1.386 98 Q CA 0.831 56.557 55.803 -0.128 0.000 0.872 98 Q CB -2.270 26.418 28.738 -0.083 0.000 1.151 98 Q HN 0.675 nan 8.270 nan 0.000 0.417 99 N N 1.115 119.703 118.700 -0.186 0.000 2.064 99 N HA -0.225 4.514 4.740 -0.003 0.000 0.200 99 N C 0.531 175.907 175.510 -0.222 0.000 1.028 99 N CA 2.041 54.958 53.050 -0.222 0.000 0.880 99 N CB 0.054 38.419 38.487 -0.203 0.000 1.062 99 N HN 0.339 nan 8.380 nan 0.000 0.454 100 K N 0.284 120.585 120.400 -0.166 0.000 2.743 100 K HA 0.265 4.583 4.320 -0.003 0.000 0.219 100 K C -0.437 176.070 176.600 -0.155 0.000 1.003 100 K CA -0.003 56.195 56.287 -0.148 0.000 1.156 100 K CB -0.328 32.108 32.500 -0.106 0.000 0.932 100 K HN 0.304 nan 8.250 nan 0.000 0.490 101 A N -0.770 121.941 122.820 -0.181 0.000 2.371 101 A HA 0.319 4.638 4.320 -0.003 0.000 0.257 101 A C 1.034 178.505 177.584 -0.189 0.000 1.089 101 A CA -0.239 51.707 52.037 -0.151 0.000 0.794 101 A CB 0.067 18.995 19.000 -0.119 0.000 1.029 101 A HN 0.606 nan 8.150 nan 0.000 0.488 102 c N -0.740 117.791 118.600 -0.115 0.000 4.784 102 c HA -0.165 4.403 4.570 -0.003 0.000 0.261 102 c C 0.824 174.828 174.090 -0.144 0.000 1.492 102 c CA 0.426 56.697 56.329 -0.097 0.000 1.622 102 c CB -3.167 39.281 42.510 -0.103 0.000 1.855 102 c HN 1.686 nan 8.230 nan 0.000 0.662 103 V N -1.017 118.795 119.914 -0.170 0.000 2.532 103 V HA 0.890 5.009 4.120 -0.003 0.000 0.295 103 V C -0.002 175.979 176.094 -0.190 0.000 1.041 103 V CA -0.478 61.709 62.300 -0.188 0.000 0.926 103 V CB 1.995 33.713 31.823 -0.175 0.000 0.992 103 V HN 0.496 nan 8.190 nan 0.000 0.457 104 R N 2.078 122.427 120.500 -0.252 0.000 2.740 104 R HA 0.551 4.890 4.340 -0.003 0.000 0.273 104 R C -0.528 175.518 176.300 -0.423 0.000 0.998 104 R CA 0.040 55.942 56.100 -0.331 0.000 0.900 104 R CB 2.447 32.491 30.300 -0.428 0.000 1.223 104 R HN 1.083 nan 8.270 nan 0.000 0.466 105 T N -0.025 114.297 114.554 -0.387 0.000 2.869 105 T HA 0.437 4.786 4.350 -0.003 0.000 0.295 105 T C -0.154 174.190 174.700 -0.592 0.000 0.987 105 T CA -0.186 61.658 62.100 -0.425 0.000 1.109 105 T CB 0.288 68.969 68.868 -0.312 0.000 0.932 105 T HN 0.337 nan 8.240 nan 0.000 0.518 106 F N 1.695 121.171 119.950 -0.791 0.000 2.520 106 F HA 0.366 4.892 4.527 -0.003 0.000 0.322 106 F C 0.674 175.906 175.800 -0.946 0.000 1.103 106 F CA -1.225 56.236 58.000 -0.899 0.000 0.926 106 F CB 1.856 40.108 39.000 -1.248 0.000 1.154 106 F HN 0.635 nan 8.300 nan 0.000 0.453 107 H N 3.878 122.967 119.070 0.032 0.000 2.697 107 H HA 0.366 4.921 4.556 -0.002 0.000 0.270 107 H C -0.818 174.578 175.328 0.112 0.000 1.188 107 H CA -0.265 55.823 56.048 0.067 0.000 1.322 107 H CB 0.769 30.563 29.762 0.054 0.000 1.405 107 H HN 0.720 nan 8.280 nan 0.000 0.502 108 E N 0.648 121.032 120.200 0.307 0.000 2.459 108 E HA 0.229 4.578 4.350 -0.003 0.000 0.275 108 E C -0.159 176.531 176.600 0.150 0.000 0.987 108 E CA -1.117 55.402 56.400 0.198 0.000 0.828 108 E CB 1.561 31.341 29.700 0.133 0.000 1.428 108 E HN 0.426 nan 8.360 nan 0.000 0.457 109 T N -1.995 112.592 114.554 0.055 0.000 2.898 109 T HA 0.121 4.470 4.350 -0.003 0.000 0.301 109 T C -2.046 172.630 174.700 -0.040 0.000 1.049 109 T CA -1.303 60.804 62.100 0.013 0.000 1.095 109 T CB 0.833 69.698 68.868 -0.005 0.000 0.976 109 T HN 0.068 nan 8.240 nan 0.000 0.539 110 P HA -0.034 nan 4.420 nan 0.000 0.219 110 P C 1.440 178.674 177.300 -0.111 0.000 1.146 110 P CA 0.457 63.489 63.100 -0.114 0.000 0.808 110 P CB -0.126 31.526 31.700 -0.080 0.000 0.779 111 L N -0.953 120.230 121.223 -0.067 0.000 1.971 111 L HA -0.253 4.085 4.340 -0.003 0.000 0.215 111 L C 2.494 179.314 176.870 -0.084 0.000 1.072 111 L CA 2.006 56.814 54.840 -0.054 0.000 0.758 111 L CB -1.928 40.112 42.059 -0.032 0.000 0.889 111 L HN -0.037 nan 8.230 nan 0.000 0.433 112 Q N -0.615 119.128 119.800 -0.096 0.000 1.895 112 Q HA -0.227 4.111 4.340 -0.003 0.000 0.217 112 Q C 2.276 178.144 176.000 -0.220 0.000 1.003 112 Q CA 1.992 57.719 55.803 -0.127 0.000 0.871 112 Q CB -0.840 27.833 28.738 -0.109 0.000 0.941 112 Q HN 0.380 nan 8.270 nan 0.000 0.421 113 L N 0.029 121.034 121.223 -0.363 0.000 2.113 113 L HA -0.355 3.984 4.340 -0.003 0.000 0.237 113 L C 2.018 178.649 176.870 -0.398 0.000 1.113 113 L CA 1.588 56.050 54.840 -0.630 0.000 0.837 113 L CB -0.516 40.986 42.059 -0.930 0.000 0.929 113 L HN 0.392 nan 8.230 nan 0.000 0.449 114 L N -0.278 120.796 121.223 -0.249 0.000 2.051 114 L HA -0.294 4.044 4.340 -0.003 0.000 0.214 114 L C 2.569 179.378 176.870 -0.101 0.000 1.076 114 L CA 2.342 57.106 54.840 -0.128 0.000 0.758 114 L CB -1.378 40.651 42.059 -0.050 0.000 0.890 114 L HN 0.522 nan 8.230 nan 0.000 0.433 115 E N -0.495 119.639 120.200 -0.109 0.000 2.051 115 E HA -0.203 4.145 4.350 -0.003 0.000 0.192 115 E C 2.119 178.673 176.600 -0.077 0.000 0.991 115 E CA 0.835 57.196 56.400 -0.065 0.000 0.799 115 E CB -0.037 29.627 29.700 -0.059 0.000 0.748 115 E HN 0.437 nan 8.360 nan 0.000 0.449 116 K N 0.359 120.648 120.400 -0.185 0.000 2.160 116 K HA -0.175 4.143 4.320 -0.003 0.000 0.206 116 K C 2.019 178.521 176.600 -0.164 0.000 1.047 116 K CA 0.983 57.125 56.287 -0.242 0.000 0.930 116 K CB -0.144 31.946 32.500 -0.683 0.000 0.720 116 K HN 0.118 nan 8.250 nan 0.000 0.450 117 I N 1.307 121.759 120.570 -0.197 0.000 2.716 117 I HA -0.146 4.022 4.170 -0.003 0.000 0.259 117 I C 2.365 178.450 176.117 -0.053 0.000 1.172 117 I CA 0.990 62.186 61.300 -0.173 0.000 1.478 117 I CB -0.214 37.708 38.000 -0.131 0.000 1.104 117 I HN 0.072 nan 8.210 nan 0.000 0.439 118 K N 1.381 121.802 120.400 0.035 0.000 1.985 118 K HA -0.248 4.070 4.320 -0.003 0.000 0.210 118 K C 1.830 178.520 176.600 0.150 0.000 1.047 118 K CA 2.226 58.587 56.287 0.123 0.000 0.932 118 K CB -0.259 32.289 32.500 0.080 0.000 0.716 118 K HN 0.470 nan 8.250 nan 0.000 0.439 119 N N 0.005 118.783 118.700 0.131 0.000 2.381 119 N HA -0.175 4.563 4.740 -0.003 0.000 0.182 119 N C 1.655 177.294 175.510 0.215 0.000 1.025 119 N CA 0.952 54.098 53.050 0.160 0.000 0.888 119 N CB -0.533 38.042 38.487 0.146 0.000 0.965 119 N HN 0.212 nan 8.380 nan 0.000 0.438 120 F N 1.006 120.995 119.950 0.064 0.000 2.051 120 F HA 0.049 4.574 4.527 -0.002 0.000 0.296 120 F C 1.494 177.377 175.800 0.138 0.000 1.122 120 F CA 1.336 59.375 58.000 0.064 0.000 1.201 120 F CB -0.520 38.373 39.000 -0.179 0.000 0.978 120 F HN 0.011 nan 8.300 nan 0.000 0.472 121 F N 0.023 120.151 119.950 0.297 0.000 2.722 121 F HA -0.112 4.414 4.527 -0.003 0.000 0.298 121 F C 1.924 177.785 175.800 0.102 0.000 1.175 121 F CA 0.514 58.624 58.000 0.183 0.000 1.462 121 F CB -0.626 38.540 39.000 0.277 0.000 1.111 121 F HN 0.153 nan 8.300 nan 0.000 0.592 122 N N 0.649 119.484 118.700 0.226 0.000 2.319 122 N HA -0.097 4.642 4.740 -0.003 0.000 0.189 122 N C 1.604 177.172 175.510 0.098 0.000 1.042 122 N CA 1.031 54.171 53.050 0.150 0.000 0.879 122 N CB -0.156 38.408 38.487 0.128 0.000 1.052 122 N HN 0.107 nan 8.380 nan 0.000 0.446 123 E N -0.711 119.544 120.200 0.093 0.000 2.219 123 E HA -0.155 4.193 4.350 -0.003 0.000 0.198 123 E C 1.359 177.995 176.600 0.060 0.000 0.998 123 E CA 1.343 57.791 56.400 0.079 0.000 0.818 123 E CB -0.095 29.684 29.700 0.131 0.000 0.741 123 E HN 0.449 nan 8.360 nan 0.000 0.477 124 T N 0.965 115.561 114.554 0.070 0.000 2.698 124 T HA -0.101 4.248 4.350 -0.003 0.000 0.260 124 T C 1.752 176.485 174.700 0.055 0.000 1.044 124 T CA 0.670 62.861 62.100 0.151 0.000 1.149 124 T CB -0.050 68.917 68.868 0.166 0.000 0.864 124 T HN -0.017 nan 8.240 nan 0.000 0.419 125 K N 0.963 121.425 120.400 0.102 0.000 2.442 125 K HA -0.053 4.266 4.320 -0.003 0.000 0.198 125 K C 1.543 178.149 176.600 0.011 0.000 1.044 125 K CA 0.742 57.069 56.287 0.067 0.000 0.948 125 K CB -0.125 32.427 32.500 0.087 0.000 0.762 125 K HN 0.149 nan 8.250 nan 0.000 0.472 126 N N 0.404 119.101 118.700 -0.005 0.000 2.240 126 N HA 0.020 4.759 4.740 -0.003 0.000 0.187 126 N C 1.794 177.256 175.510 -0.081 0.000 1.042 126 N CA 0.797 53.831 53.050 -0.027 0.000 0.861 126 N CB -0.248 38.235 38.487 -0.008 0.000 1.026 126 N HN 0.026 nan 8.380 nan 0.000 0.441 127 L N 0.207 121.341 121.223 -0.147 0.000 2.042 127 L HA -0.120 4.219 4.340 -0.003 0.000 0.210 127 L C 1.705 178.396 176.870 -0.298 0.000 1.076 127 L CA 0.624 55.314 54.840 -0.250 0.000 0.749 127 L CB -0.402 41.422 42.059 -0.392 0.000 0.893 127 L HN 0.185 nan 8.230 nan 0.000 0.432 128 L N -0.144 120.884 121.223 -0.325 0.000 2.191 128 L HA -0.170 4.169 4.340 -0.003 0.000 0.212 128 L C 2.425 179.266 176.870 -0.048 0.000 1.103 128 L CA 1.567 56.278 54.840 -0.215 0.000 0.769 128 L CB -0.843 41.127 42.059 -0.148 0.000 0.908 128 L HN 0.287 nan 8.230 nan 0.000 0.438 129 E N -1.227 118.948 120.200 -0.041 0.000 2.158 129 E HA -0.141 4.207 4.350 -0.003 0.000 0.191 129 E C 1.993 178.596 176.600 0.005 0.000 0.982 129 E CA 0.356 56.761 56.400 0.008 0.000 0.823 129 E CB 0.196 29.896 29.700 0.000 0.000 0.766 129 E HN 0.301 nan 8.360 nan 0.000 0.468 130 K N 0.962 121.336 120.400 -0.043 0.000 2.025 130 K HA -0.069 4.249 4.320 -0.003 0.000 0.207 130 K C 0.535 177.099 176.600 -0.059 0.000 1.049 130 K CA 1.078 57.333 56.287 -0.054 0.000 0.933 130 K CB -0.006 32.443 32.500 -0.085 0.000 0.714 130 K HN 0.239 nan 8.250 nan 0.000 0.438 131 D N -1.320 119.024 120.400 -0.094 0.000 2.614 131 D HA -0.034 4.604 4.640 -0.003 0.000 0.203 131 D C 0.546 176.748 176.300 -0.164 0.000 1.312 131 D CA -0.579 53.327 54.000 -0.158 0.000 0.889 131 D CB -0.267 40.371 40.800 -0.270 0.000 1.615 131 D HN 0.095 nan 8.370 nan 0.000 0.567 132 W N 2.884 124.114 121.300 -0.117 0.000 2.387 132 W HA -0.083 4.576 4.660 -0.002 0.000 0.272 132 W C 0.460 176.902 176.519 -0.128 0.000 1.224 132 W CA 0.263 57.531 57.345 -0.128 0.000 1.210 132 W CB -1.230 28.192 29.460 -0.062 0.000 1.125 132 W HN 0.246 nan 8.180 nan 0.000 0.572 133 N N 0.754 119.239 118.700 -0.359 0.000 2.515 133 N HA -0.048 4.690 4.740 -0.003 0.000 0.185 133 N C 0.941 176.337 175.510 -0.190 0.000 1.109 133 N CA 0.348 53.225 53.050 -0.289 0.000 0.903 133 N CB 0.017 38.210 38.487 -0.490 0.000 0.969 133 N HN 0.022 nan 8.380 nan 0.000 0.450 134 I N 0.503 120.931 120.570 -0.238 0.000 3.246 134 I HA -0.163 4.006 4.170 -0.003 0.000 0.280 134 I C 1.338 177.373 176.117 -0.137 0.000 1.239 134 I CA 0.705 61.865 61.300 -0.233 0.000 1.336 134 I CB -0.233 37.537 38.000 -0.383 0.000 1.383 134 I HN 0.323 nan 8.210 nan 0.000 0.617 135 F N 0.906 120.745 119.950 -0.184 0.000 2.748 135 F HA -0.315 4.210 4.527 -0.003 0.000 0.370 135 F C 1.529 177.231 175.800 -0.162 0.000 0.620 135 F CA 0.739 58.571 58.000 -0.281 0.000 1.233 135 F CB -1.108 37.469 39.000 -0.705 0.000 1.708 135 F HN 0.591 nan 8.300 nan 0.000 0.298 136 T N -0.144 114.447 114.554 0.062 0.000 3.054 136 T HA 0.077 4.426 4.350 -0.003 0.000 0.255 136 T C 0.589 175.306 174.700 0.029 0.000 1.035 136 T CA 0.051 62.173 62.100 0.036 0.000 0.941 136 T CB 0.074 68.941 68.868 -0.002 0.000 1.026 136 T HN 0.207 nan 8.240 nan 0.000 0.533 137 K N 2.042 122.463 120.400 0.035 0.000 2.230 137 K HA 0.089 4.407 4.320 -0.003 0.000 0.253 137 K C 0.057 176.667 176.600 0.018 0.000 1.008 137 K CA -0.365 55.931 56.287 0.015 0.000 0.910 137 K CB 0.349 32.859 32.500 0.016 0.000 0.994 137 K HN 0.096 nan 8.250 nan 0.000 0.495 138 N N 2.562 121.255 118.700 -0.010 0.000 2.422 138 N HA 0.109 4.848 4.740 -0.003 0.000 0.266 138 N C -0.780 174.675 175.510 -0.091 0.000 1.007 138 N CA -0.438 52.599 53.050 -0.022 0.000 0.941 138 N CB 0.832 39.308 38.487 -0.018 0.000 1.115 138 N HN 0.518 nan 8.380 nan 0.000 0.492 139 c N 2.887 121.383 118.600 -0.173 0.000 2.884 139 c HA 0.248 4.816 4.570 -0.003 0.000 0.287 139 c C 1.808 175.524 174.090 -0.624 0.000 1.310 139 c CA -0.657 55.382 56.329 -0.484 0.000 1.725 139 c CB -1.245 40.779 42.510 -0.810 0.000 2.060 139 c HN 0.694 nan 8.230 nan 0.000 0.618 140 N N 2.058 120.633 118.700 -0.208 0.000 2.166 140 N HA -0.122 4.616 4.740 -0.003 0.000 0.186 140 N C 1.315 176.802 175.510 -0.039 0.000 1.019 140 N CA 1.322 54.360 53.050 -0.019 0.000 0.856 140 N CB -0.427 38.117 38.487 0.095 0.000 0.993 140 N HN 0.685 nan 8.380 nan 0.000 0.426 141 N N 0.436 119.090 118.700 -0.078 0.000 2.166 141 N HA -0.049 4.689 4.740 -0.003 0.000 0.186 141 N C 1.593 177.068 175.510 -0.057 0.000 1.019 141 N CA 0.902 53.925 53.050 -0.045 0.000 0.856 141 N CB 0.022 38.481 38.487 -0.047 0.000 0.993 141 N HN 0.124 nan 8.380 nan 0.000 0.426 142 S N 0.767 116.368 115.700 -0.166 0.000 2.345 142 S HA -0.052 4.416 4.470 -0.003 0.000 0.220 142 S C 1.528 176.127 174.600 -0.001 0.000 1.031 142 S CA 0.963 59.073 58.200 -0.150 0.000 0.996 142 S CB -0.337 62.669 63.200 -0.323 0.000 0.882 142 S HN 0.245 nan 8.310 nan 0.000 0.445 143 F N 2.033 122.010 119.950 0.044 0.000 2.269 143 F HA 0.088 4.613 4.527 -0.002 0.000 0.301 143 F C 2.528 178.344 175.800 0.026 0.000 1.082 143 F CA -0.056 57.961 58.000 0.028 0.000 1.360 143 F CB -1.385 37.627 39.000 0.020 0.000 1.041 143 F HN 0.183 nan 8.300 nan 0.000 0.512 144 A N -0.137 122.797 122.820 0.191 0.000 2.070 144 A HA -0.210 4.108 4.320 -0.003 0.000 0.220 144 A C 2.325 179.964 177.584 0.093 0.000 1.159 144 A CA 1.561 53.673 52.037 0.125 0.000 0.656 144 A CB -0.750 18.304 19.000 0.092 0.000 0.800 144 A HN 0.378 nan 8.150 nan 0.000 0.453 145 K N -0.486 119.969 120.400 0.092 0.000 2.217 145 K HA -0.068 4.250 4.320 -0.003 0.000 0.202 145 K C -0.145 176.499 176.600 0.073 0.000 1.051 145 K CA 0.713 57.043 56.287 0.071 0.000 0.952 145 K CB -0.377 32.162 32.500 0.065 0.000 0.736 145 K HN 0.473 nan 8.250 nan 0.000 0.453 146 c N 2.215 120.873 118.600 0.096 0.000 2.677 146 c HA 0.125 4.693 4.570 -0.003 0.000 0.398 146 c C 0.710 174.823 174.090 0.038 0.000 1.378 146 c CA -0.641 55.730 56.329 0.069 0.000 1.543 146 c CB -1.037 41.516 42.510 0.071 0.000 2.356 146 c HN 0.309 nan 8.230 nan 0.000 0.609 147 S N 2.986 118.702 115.700 0.027 0.000 2.654 147 S HA 0.635 5.103 4.470 -0.003 0.000 0.283 147 S C 0.106 174.705 174.600 -0.001 0.000 1.180 147 S CA 0.518 58.727 58.200 0.014 0.000 1.021 147 S CB 0.942 64.152 63.200 0.016 0.000 1.018 147 S HN 1.313 nan 8.310 nan 0.000 0.532 148 S N 0.000 115.696 115.700 -0.006 0.000 2.498 148 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 148 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 148 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 148 S HN 0.000 nan 8.310 nan 0.000 0.517