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 1zo2_1_B DATA FIRST_RESID 3 DATA SEQUENCE SINLNPQFDQ IGKQFVQHYY QTFQTNRPAL GGLYGPQSML TWEDTQFQGQ DATA SEQUENCE ANIVNKFNSL NFQRVQFEIT RVDCQPSPNN GSIVFVTGDV RIDDGQPLKF DATA SEQUENCE SQVFNLMPSG NGGFMIFNDL FRLN 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.587 174.600 -0.022 0.000 1.055 3 S CA 0.000 58.188 58.200 -0.019 0.000 1.107 3 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 4 I N 3.525 124.084 120.570 -0.019 0.000 2.354 4 I HA 0.481 4.656 4.170 0.009 0.000 0.286 4 I C -0.206 175.902 176.117 -0.015 0.000 1.007 4 I CA -0.434 60.853 61.300 -0.022 0.000 1.167 4 I CB 1.015 39.000 38.000 -0.025 0.000 1.320 4 I HN 0.820 nan 8.210 nan 0.000 0.458 5 N N 7.720 126.413 118.700 -0.012 0.000 2.479 5 N HA 0.436 5.182 4.740 0.009 0.000 0.261 5 N C -1.222 174.291 175.510 0.005 0.000 0.979 5 N CA -0.358 52.693 53.050 0.001 0.000 0.930 5 N CB 1.139 39.630 38.487 0.007 0.000 1.172 5 N HN 0.449 nan 8.380 nan 0.000 0.499 6 L N 2.455 123.681 121.223 0.005 0.000 2.264 6 L HA 0.393 4.739 4.340 0.009 0.000 0.289 6 L C 0.572 177.475 176.870 0.055 0.000 1.044 6 L CA -0.785 54.057 54.840 0.003 0.000 0.807 6 L CB 0.876 42.918 42.059 -0.028 0.000 1.192 6 L HN 0.466 nan 8.230 nan 0.000 0.425 7 N N 5.909 124.665 118.700 0.093 0.000 2.411 7 N HA 0.145 4.891 4.740 0.009 0.000 0.259 7 N C -1.529 174.125 175.510 0.239 0.000 1.103 7 N CA -1.555 51.586 53.050 0.152 0.000 0.954 7 N CB 1.645 40.235 38.487 0.172 0.000 1.085 7 N HN 0.365 nan 8.380 nan 0.000 0.485 8 P HA -0.106 nan 4.420 nan 0.000 0.225 8 P C 0.305 177.667 177.300 0.105 0.000 1.148 8 P CA 1.063 64.275 63.100 0.186 0.000 0.779 8 P CB 0.585 32.345 31.700 0.100 0.000 0.780 9 Q N -0.683 119.154 119.800 0.062 0.000 2.204 9 Q HA 0.110 4.455 4.340 0.009 0.000 0.209 9 Q C 1.470 177.381 176.000 -0.149 0.000 0.861 9 Q CA -0.332 55.428 55.803 -0.072 0.000 0.971 9 Q CB -0.713 28.014 28.738 -0.018 0.000 1.095 9 Q HN 0.411 nan 8.270 nan 0.000 0.486 10 F N -0.222 119.692 119.950 -0.060 0.000 2.147 10 F HA -0.222 4.310 4.527 0.009 0.000 0.301 10 F C 1.456 177.197 175.800 -0.097 0.000 1.084 10 F CA 1.566 59.505 58.000 -0.103 0.000 1.268 10 F CB -0.417 38.545 39.000 -0.064 0.000 1.009 10 F HN 0.031 nan 8.300 nan 0.000 0.486 11 D N 0.026 119.851 120.400 -0.958 0.000 2.097 11 D HA -0.153 4.492 4.640 0.009 0.000 0.197 11 D C 2.091 178.239 176.300 -0.253 0.000 0.984 11 D CA 1.459 55.135 54.000 -0.539 0.000 0.826 11 D CB -0.134 40.278 40.800 -0.647 0.000 0.973 11 D HN 0.309 nan 8.370 nan 0.000 0.460 12 Q N -0.034 119.618 119.800 -0.248 0.000 2.124 12 Q HA -0.017 4.328 4.340 0.009 0.000 0.202 12 Q C 2.293 178.224 176.000 -0.116 0.000 0.977 12 Q CA 0.785 56.504 55.803 -0.139 0.000 0.850 12 Q CB -0.243 28.427 28.738 -0.114 0.000 0.901 12 Q HN 0.442 nan 8.270 nan 0.000 0.429 13 I N -0.191 120.276 120.570 -0.172 0.000 2.127 13 I HA -0.254 3.922 4.170 0.009 0.000 0.241 13 I C 2.177 178.185 176.117 -0.181 0.000 1.075 13 I CA 1.428 62.578 61.300 -0.250 0.000 1.334 13 I CB -0.761 36.906 38.000 -0.555 0.000 1.040 13 I HN 0.329 nan 8.210 nan 0.000 0.405 14 G N 0.729 109.440 108.800 -0.149 0.000 2.433 14 G HA2 -0.230 3.736 3.960 0.009 0.000 0.216 14 G HA3 -0.230 3.736 3.960 0.009 0.000 0.216 14 G C 1.738 176.636 174.900 -0.003 0.000 1.186 14 G CA 0.661 45.718 45.100 -0.071 0.000 0.779 14 G HN 0.301 nan 8.290 nan 0.000 0.543 15 K N 0.019 120.416 120.400 -0.005 0.000 2.057 15 K HA -0.067 4.258 4.320 0.009 0.000 0.207 15 K C 2.770 179.386 176.600 0.027 0.000 1.049 15 K CA 1.349 57.649 56.287 0.021 0.000 0.931 15 K CB -0.157 32.344 32.500 0.002 0.000 0.714 15 K HN 0.349 nan 8.250 nan 0.000 0.440 16 Q N -0.382 119.425 119.800 0.013 0.000 2.123 16 Q HA -0.125 4.221 4.340 0.009 0.000 0.199 16 Q C 1.922 177.932 176.000 0.018 0.000 0.966 16 Q CA 1.181 56.994 55.803 0.016 0.000 0.845 16 Q CB -0.103 28.640 28.738 0.008 0.000 0.907 16 Q HN 0.247 nan 8.270 nan 0.000 0.439 17 F N 1.162 121.048 119.950 -0.107 0.000 2.075 17 F HA -0.239 4.293 4.527 0.008 0.000 0.297 17 F C 2.168 177.868 175.800 -0.167 0.000 1.113 17 F CA 1.548 59.467 58.000 -0.136 0.000 1.218 17 F CB -0.240 38.627 39.000 -0.221 0.000 0.984 17 F HN -0.052 nan 8.300 nan 0.000 0.472 18 V N -0.795 119.094 119.914 -0.042 0.000 2.490 18 V HA -0.306 3.820 4.120 0.009 0.000 0.250 18 V C 2.184 178.231 176.094 -0.078 0.000 1.061 18 V CA 2.106 64.269 62.300 -0.230 0.000 1.064 18 V CB -1.477 30.299 31.823 -0.079 0.000 0.670 18 V HN 0.626 nan 8.190 nan 0.000 0.461 19 Q N -0.017 119.800 119.800 0.028 0.000 2.061 19 Q HA -0.322 4.023 4.340 0.009 0.000 0.204 19 Q C 2.495 178.494 176.000 -0.002 0.000 0.984 19 Q CA 2.221 58.070 55.803 0.077 0.000 0.846 19 Q CB -0.508 28.264 28.738 0.057 0.000 0.902 19 Q HN 0.906 nan 8.270 nan 0.000 0.421 20 H N -0.598 118.361 119.070 -0.184 0.000 2.353 20 H HA -0.198 4.364 4.556 0.009 0.000 0.300 20 H C 1.852 177.009 175.328 -0.285 0.000 1.090 20 H CA 1.803 57.703 56.048 -0.247 0.000 1.327 20 H CB -0.490 29.056 29.762 -0.360 0.000 1.383 20 H HN 0.453 nan 8.280 nan 0.000 0.508 21 Y N 1.010 120.977 120.300 -0.554 0.000 2.053 21 Y HA -0.347 4.208 4.550 0.008 0.000 0.277 21 Y C 2.226 177.829 175.900 -0.495 0.000 1.159 21 Y CA 2.427 60.170 58.100 -0.596 0.000 1.125 21 Y CB -0.862 37.179 38.460 -0.698 0.000 0.969 21 Y HN 0.134 nan 8.280 nan 0.000 0.492 22 Y N -0.084 120.139 120.300 -0.129 0.000 2.224 22 Y HA -0.227 4.328 4.550 0.008 0.000 0.289 22 Y C 2.688 178.461 175.900 -0.211 0.000 1.146 22 Y CA 1.561 59.449 58.100 -0.353 0.000 1.182 22 Y CB -1.090 37.148 38.460 -0.371 0.000 0.983 22 Y HN 0.239 nan 8.280 nan 0.000 0.524 23 Q N 0.142 119.910 119.800 -0.053 0.000 2.084 23 Q HA -0.130 4.216 4.340 0.009 0.000 0.202 23 Q C 2.040 177.960 176.000 -0.134 0.000 0.978 23 Q CA 2.427 58.194 55.803 -0.061 0.000 0.844 23 Q CB -0.637 28.044 28.738 -0.094 0.000 0.898 23 Q HN 0.389 nan 8.270 nan 0.000 0.426 24 T N 0.013 114.375 114.554 -0.320 0.000 2.821 24 T HA -0.073 4.283 4.350 0.009 0.000 0.267 24 T C 1.354 175.908 174.700 -0.244 0.000 1.046 24 T CA 1.080 62.968 62.100 -0.354 0.000 1.139 24 T CB -0.475 68.049 68.868 -0.573 0.000 0.871 24 T HN 0.363 nan 8.240 nan 0.000 0.454 25 F N 1.642 121.341 119.950 -0.419 0.000 2.171 25 F HA -0.169 4.363 4.527 0.008 0.000 0.300 25 F C 2.608 178.397 175.800 -0.018 0.000 1.090 25 F CA 1.107 58.925 58.000 -0.303 0.000 1.293 25 F CB -0.009 38.765 39.000 -0.377 0.000 1.013 25 F HN 0.187 nan 8.300 nan 0.000 0.486 26 Q N -1.212 118.769 119.800 0.302 0.000 2.187 26 Q HA -0.106 4.240 4.340 0.009 0.000 0.199 26 Q C 1.933 178.003 176.000 0.117 0.000 0.957 26 Q CA 1.827 57.774 55.803 0.241 0.000 0.857 26 Q CB -0.070 28.787 28.738 0.198 0.000 0.929 26 Q HN 0.481 nan 8.270 nan 0.000 0.453 27 T N -3.117 111.462 114.554 0.041 0.000 3.018 27 T HA 0.088 4.444 4.350 0.009 0.000 0.246 27 T C 0.586 175.269 174.700 -0.028 0.000 1.026 27 T CA 0.210 62.312 62.100 0.002 0.000 1.081 27 T CB 0.269 69.126 68.868 -0.020 0.000 0.970 27 T HN -0.009 nan 8.240 nan 0.000 0.475 28 N N 0.506 119.160 118.700 -0.076 0.000 2.751 28 N HA 0.343 5.089 4.740 0.009 0.000 0.234 28 N C 0.543 175.948 175.510 -0.175 0.000 1.403 28 N CA -0.454 52.537 53.050 -0.099 0.000 0.747 28 N CB 0.696 39.130 38.487 -0.089 0.000 1.326 28 N HN 0.071 nan 8.380 nan 0.000 0.532 29 R N 0.799 121.181 120.500 -0.197 0.000 2.127 29 R HA -0.077 4.269 4.340 0.009 0.000 0.238 29 R C -0.967 175.149 176.300 -0.307 0.000 1.134 29 R CA 1.463 57.346 56.100 -0.362 0.000 0.975 29 R CB -0.609 29.495 30.300 -0.326 0.000 0.865 29 R HN 0.442 nan 8.270 nan 0.000 0.447 30 P HA -0.099 nan 4.420 nan 0.000 0.220 30 P C 0.747 177.992 177.300 -0.092 0.000 1.148 30 P CA 1.393 64.431 63.100 -0.103 0.000 0.803 30 P CB 0.063 31.723 31.700 -0.066 0.000 0.782 31 A N -0.626 122.122 122.820 -0.121 0.000 2.015 31 A HA -0.132 4.194 4.320 0.009 0.000 0.219 31 A C 2.065 179.599 177.584 -0.085 0.000 1.163 31 A CA 1.058 53.044 52.037 -0.086 0.000 0.646 31 A CB -1.562 17.381 19.000 -0.097 0.000 0.806 31 A HN 0.132 nan 8.150 nan 0.000 0.448 32 L N -0.569 120.529 121.223 -0.208 0.000 2.187 32 L HA -0.188 4.158 4.340 0.009 0.000 0.213 32 L C 2.702 179.675 176.870 0.170 0.000 1.100 32 L CA 0.964 55.691 54.840 -0.188 0.000 0.765 32 L CB -0.710 40.936 42.059 -0.688 0.000 0.904 32 L HN 0.502 nan 8.230 nan 0.000 0.437 33 G N -0.354 108.537 108.800 0.151 0.000 2.462 33 G HA2 -0.197 3.769 3.960 0.009 0.000 0.220 33 G HA3 -0.197 3.769 3.960 0.009 0.000 0.220 33 G C 1.471 176.533 174.900 0.270 0.000 1.121 33 G CA 0.667 45.930 45.100 0.272 0.000 0.758 33 G HN 0.510 nan 8.290 nan 0.000 0.559 34 G N 0.108 109.004 108.800 0.160 0.000 2.848 34 G HA2 0.158 4.123 3.960 0.009 0.000 0.208 34 G HA3 0.158 4.123 3.960 0.009 0.000 0.208 34 G C 1.406 176.386 174.900 0.133 0.000 1.152 34 G CA -0.033 45.143 45.100 0.127 0.000 0.789 34 G HN 0.441 nan 8.290 nan 0.000 0.531 35 L N -1.123 120.188 121.223 0.147 0.000 2.554 35 L HA 0.332 4.677 4.340 0.009 0.000 0.225 35 L C 0.326 177.166 176.870 -0.050 0.000 1.104 35 L CA -0.201 54.673 54.840 0.057 0.000 0.866 35 L CB 0.014 42.088 42.059 0.025 0.000 1.047 35 L HN 0.108 nan 8.230 nan 0.000 0.468 36 Y N -0.267 120.152 120.300 0.200 0.000 2.519 36 Y HA 0.643 5.199 4.550 0.010 0.000 0.324 36 Y C 0.893 176.865 175.900 0.120 0.000 1.214 36 Y CA -0.762 57.437 58.100 0.165 0.000 1.260 36 Y CB 1.067 39.624 38.460 0.161 0.000 1.311 36 Y HN -0.186 nan 8.280 nan 0.000 0.505 37 G N -0.003 108.958 108.800 0.270 0.000 2.735 37 G HA2 0.379 4.345 3.960 0.009 0.000 0.301 37 G HA3 0.379 4.345 3.960 0.009 0.000 0.301 37 G C -2.146 172.837 174.900 0.138 0.000 1.279 37 G CA -1.747 43.464 45.100 0.185 0.000 1.019 37 G HN 0.379 nan 8.290 nan 0.000 0.497 38 P HA -0.121 nan 4.420 nan 0.000 0.219 38 P C 0.784 178.121 177.300 0.062 0.000 1.146 38 P CA 1.273 64.421 63.100 0.080 0.000 0.808 38 P CB 0.430 32.176 31.700 0.076 0.000 0.779 39 Q N -0.899 118.948 119.800 0.078 0.000 2.219 39 Q HA 0.178 4.524 4.340 0.009 0.000 0.209 39 Q C 0.427 176.282 176.000 -0.242 0.000 0.854 39 Q CA -0.214 55.607 55.803 0.030 0.000 0.960 39 Q CB 0.489 29.348 28.738 0.202 0.000 1.116 39 Q HN 0.152 nan 8.270 nan 0.000 0.500 40 S N 0.908 116.466 115.700 -0.237 0.000 2.589 40 S HA 0.361 4.836 4.470 0.009 0.000 0.265 40 S C -0.035 174.425 174.600 -0.234 0.000 1.342 40 S CA 0.221 58.183 58.200 -0.397 0.000 1.005 40 S CB 0.526 63.755 63.200 0.048 0.000 0.909 40 S HN 0.173 nan 8.310 nan 0.000 0.555 41 M N 1.614 121.104 119.600 -0.184 0.000 2.433 41 M HA 0.501 4.986 4.480 0.009 0.000 0.290 41 M C -1.521 174.799 176.300 0.034 0.000 1.173 41 M CA -0.546 54.710 55.300 -0.073 0.000 0.905 41 M CB 2.013 34.562 32.600 -0.084 0.000 1.692 41 M HN 0.466 nan 8.290 nan 0.000 0.462 42 L N 1.475 122.729 121.223 0.051 0.000 2.362 42 L HA 0.755 5.100 4.340 0.009 0.000 0.275 42 L C -1.103 175.896 176.870 0.215 0.000 0.998 42 L CA 0.299 55.221 54.840 0.138 0.000 0.820 42 L CB 2.231 44.292 42.059 0.004 0.000 1.270 42 L HN 0.696 nan 8.230 nan 0.000 0.415 43 T N 5.272 119.960 114.554 0.223 0.000 2.788 43 T HA 0.235 4.591 4.350 0.009 0.000 0.296 43 T C -1.258 173.646 174.700 0.340 0.000 1.009 43 T CA 0.001 62.226 62.100 0.208 0.000 0.949 43 T CB 0.324 69.255 68.868 0.105 0.000 0.946 43 T HN 0.571 nan 8.240 nan 0.000 0.453 44 W N 4.506 125.973 121.300 0.279 0.000 2.288 44 W HA 0.351 5.013 4.660 0.003 0.000 0.325 44 W C 0.088 176.755 176.519 0.247 0.000 1.019 44 W CA -0.857 56.702 57.345 0.357 0.000 1.403 44 W CB 0.050 29.741 29.460 0.385 0.000 1.226 44 W HN 0.799 nan 8.180 nan 0.000 0.391 45 E N 5.013 125.213 120.200 0.001 0.000 2.246 45 E HA -0.326 4.030 4.350 0.009 0.000 0.173 45 E C 0.734 177.399 176.600 0.109 0.000 1.532 45 E CA 2.046 58.447 56.400 0.001 0.000 0.672 45 E CB -0.894 28.818 29.700 0.021 0.000 1.078 45 E HN 0.668 nan 8.360 nan 0.000 0.338 46 D N -0.820 119.621 120.400 0.068 0.000 2.876 46 D HA -0.184 4.461 4.640 0.009 0.000 0.196 46 D C -0.652 175.662 176.300 0.023 0.000 1.014 46 D CA 1.808 55.833 54.000 0.043 0.000 1.012 46 D CB -1.522 39.299 40.800 0.035 0.000 1.080 46 D HN 0.348 nan 8.370 nan 0.000 0.438 47 T N 1.478 116.062 114.554 0.050 0.000 2.770 47 T HA 0.438 4.793 4.350 0.009 0.000 0.283 47 T C -0.252 174.272 174.700 -0.292 0.000 0.988 47 T CA -0.474 61.551 62.100 -0.125 0.000 0.957 47 T CB 2.068 70.873 68.868 -0.105 0.000 0.930 47 T HN 0.248 nan 8.240 nan 0.000 0.443 48 Q N 2.624 122.186 119.800 -0.397 0.000 2.241 48 Q HA 0.512 4.858 4.340 0.009 0.000 0.254 48 Q C -1.501 174.117 176.000 -0.636 0.000 0.917 48 Q CA -0.604 54.992 55.803 -0.346 0.000 0.919 48 Q CB 0.624 29.265 28.738 -0.160 0.000 1.237 48 Q HN 0.538 nan 8.270 nan 0.000 0.434 49 F N 2.282 122.209 119.950 -0.039 0.000 2.460 49 F HA 0.261 4.793 4.527 0.009 0.000 0.341 49 F C 0.029 175.773 175.800 -0.094 0.000 1.130 49 F CA -0.646 57.305 58.000 -0.081 0.000 0.962 49 F CB 1.749 40.668 39.000 -0.134 0.000 1.171 49 F HN 0.445 nan 8.300 nan 0.000 0.436 50 Q N 2.932 122.760 119.800 0.048 0.000 2.303 50 Q HA 0.597 4.943 4.340 0.009 0.000 0.257 50 Q C 0.089 176.091 176.000 0.002 0.000 0.941 50 Q CA -0.185 55.617 55.803 -0.000 0.000 0.931 50 Q CB 1.432 30.162 28.738 -0.015 0.000 1.215 50 Q HN 0.990 nan 8.270 nan 0.000 0.437 51 G N 2.660 111.446 108.800 -0.024 0.000 2.719 51 G HA2 -0.230 3.736 3.960 0.009 0.000 0.686 51 G HA3 -0.230 3.736 3.960 0.009 0.000 0.686 51 G C 0.050 174.936 174.900 -0.022 0.000 1.201 51 G CA -0.069 45.024 45.100 -0.012 0.000 0.768 51 G HN 0.739 nan 8.290 nan 0.000 0.629 52 Q N 0.308 120.113 119.800 0.009 0.000 2.112 52 Q HA -0.188 4.157 4.340 0.009 0.000 0.206 52 Q C 3.132 179.121 176.000 -0.017 0.000 0.987 52 Q CA 2.977 58.791 55.803 0.018 0.000 0.858 52 Q CB -0.223 28.560 28.738 0.074 0.000 0.905 52 Q HN 1.219 nan 8.270 nan 0.000 0.420 53 A N 0.729 123.543 122.820 -0.010 0.000 1.877 53 A HA -0.245 4.080 4.320 0.009 0.000 0.216 53 A C 1.651 179.200 177.584 -0.058 0.000 1.186 53 A CA 1.905 53.928 52.037 -0.024 0.000 0.620 53 A CB -0.797 18.197 19.000 -0.010 0.000 0.822 53 A HN 0.492 nan 8.150 nan 0.000 0.443 54 N N -0.387 118.286 118.700 -0.046 0.000 2.120 54 N HA -0.078 4.668 4.740 0.009 0.000 0.188 54 N C 1.631 177.018 175.510 -0.203 0.000 1.024 54 N CA 1.405 54.425 53.050 -0.051 0.000 0.852 54 N CB -0.299 38.237 38.487 0.083 0.000 1.003 54 N HN 0.523 nan 8.380 nan 0.000 0.424 55 I N 0.239 120.684 120.570 -0.209 0.000 2.179 55 I HA -0.244 3.932 4.170 0.009 0.000 0.242 55 I C 2.029 177.930 176.117 -0.359 0.000 1.088 55 I CA 0.884 61.946 61.300 -0.397 0.000 1.357 55 I CB -0.305 37.403 38.000 -0.487 0.000 1.051 55 I HN 0.007 nan 8.210 nan 0.000 0.409 56 V N 1.203 121.026 119.914 -0.152 0.000 2.332 56 V HA -0.285 3.841 4.120 0.009 0.000 0.248 56 V C 2.209 178.225 176.094 -0.130 0.000 1.055 56 V CA 1.927 64.200 62.300 -0.046 0.000 1.038 56 V CB -0.811 31.003 31.823 -0.016 0.000 0.651 56 V HN 0.453 nan 8.190 nan 0.000 0.450 57 N N 0.171 118.754 118.700 -0.196 0.000 2.166 57 N HA -0.183 4.563 4.740 0.009 0.000 0.186 57 N C 1.845 177.137 175.510 -0.364 0.000 1.019 57 N CA 1.471 54.385 53.050 -0.227 0.000 0.856 57 N CB -0.317 38.053 38.487 -0.195 0.000 0.993 57 N HN 0.403 nan 8.380 nan 0.000 0.426 58 K N 0.688 120.727 120.400 -0.601 0.000 2.002 58 K HA -0.020 4.306 4.320 0.009 0.000 0.209 58 K C 1.786 178.008 176.600 -0.631 0.000 1.048 58 K CA 1.152 56.920 56.287 -0.864 0.000 0.930 58 K CB -0.683 30.959 32.500 -1.429 0.000 0.714 58 K HN -0.025 nan 8.250 nan 0.000 0.438 59 F N 1.558 121.253 119.950 -0.425 0.000 2.134 59 F HA -0.132 4.402 4.527 0.011 0.000 0.299 59 F C 2.014 177.619 175.800 -0.326 0.000 1.097 59 F CA 1.299 59.077 58.000 -0.369 0.000 1.264 59 F CB -0.769 38.036 39.000 -0.325 0.000 1.001 59 F HN 0.183 nan 8.300 nan 0.000 0.479 60 N N -0.203 118.443 118.700 -0.089 0.000 2.244 60 N HA -0.124 4.621 4.740 0.009 0.000 0.183 60 N C 1.994 177.399 175.510 -0.174 0.000 1.016 60 N CA 1.433 54.413 53.050 -0.116 0.000 0.866 60 N CB -0.596 37.832 38.487 -0.098 0.000 0.980 60 N HN 0.312 nan 8.380 nan 0.000 0.430 61 S N 0.134 115.688 115.700 -0.243 0.000 2.522 61 S HA 0.059 4.535 4.470 0.009 0.000 0.227 61 S C 0.874 175.270 174.600 -0.341 0.000 0.986 61 S CA -0.113 57.929 58.200 -0.265 0.000 0.929 61 S CB -0.409 62.621 63.200 -0.283 0.000 0.769 61 S HN 0.147 nan 8.310 nan 0.000 0.529 62 L N 2.527 123.492 121.223 -0.430 0.000 2.462 62 L HA 0.201 4.546 4.340 0.009 0.000 0.272 62 L C 0.161 176.680 176.870 -0.584 0.000 1.166 62 L CA 0.057 54.481 54.840 -0.693 0.000 0.880 62 L CB -0.006 41.572 42.059 -0.802 0.000 1.142 62 L HN 0.295 nan 8.230 nan 0.000 0.473 63 N N 4.013 122.356 118.700 -0.595 0.000 3.105 63 N HA 0.308 5.054 4.740 0.009 0.000 0.256 63 N C -1.360 174.082 175.510 -0.112 0.000 1.174 63 N CA -0.390 52.498 53.050 -0.269 0.000 1.030 63 N CB 0.386 38.789 38.487 -0.142 0.000 1.305 63 N HN 0.259 nan 8.380 nan 0.000 0.509 64 F N 0.620 120.589 119.950 0.032 0.000 2.467 64 F HA 0.297 4.828 4.527 0.007 0.000 0.336 64 F C 1.431 177.253 175.800 0.037 0.000 1.123 64 F CA -1.022 57.008 58.000 0.050 0.000 0.964 64 F CB 1.775 40.831 39.000 0.093 0.000 1.136 64 F HN 0.205 nan 8.300 nan 0.000 0.447 65 Q N 1.267 121.201 119.800 0.222 0.000 2.245 65 Q HA 0.100 4.446 4.340 0.009 0.000 0.201 65 Q C 0.507 176.570 176.000 0.104 0.000 0.955 65 Q CA 0.858 56.734 55.803 0.121 0.000 0.870 65 Q CB 0.764 29.550 28.738 0.079 0.000 0.945 65 Q HN 0.528 nan 8.270 nan 0.000 0.461 66 R N -0.533 120.027 120.500 0.101 0.000 2.664 66 R HA 0.478 4.823 4.340 0.009 0.000 0.260 66 R C -2.326 173.945 176.300 -0.048 0.000 1.062 66 R CA -0.420 55.706 56.100 0.043 0.000 0.902 66 R CB 2.098 32.402 30.300 0.007 0.000 1.258 66 R HN -0.045 nan 8.270 nan 0.000 0.465 67 V N 3.803 123.681 119.914 -0.059 0.000 2.655 67 V HA 0.476 4.602 4.120 0.009 0.000 0.301 67 V C -1.706 174.266 176.094 -0.203 0.000 1.082 67 V CA -0.437 61.723 62.300 -0.233 0.000 0.899 67 V CB 2.102 33.795 31.823 -0.217 0.000 1.014 67 V HN 0.702 nan 8.190 nan 0.000 0.429 68 Q N 5.539 125.150 119.800 -0.316 0.000 2.340 68 Q HA 0.545 4.891 4.340 0.009 0.000 0.268 68 Q C -1.450 174.352 176.000 -0.330 0.000 1.031 68 Q CA -0.154 55.539 55.803 -0.182 0.000 0.804 68 Q CB 2.503 31.185 28.738 -0.094 0.000 1.286 68 Q HN 0.729 nan 8.270 nan 0.000 0.448 69 F N 1.053 120.937 119.950 -0.110 0.000 2.458 69 F HA 0.372 4.905 4.527 0.009 0.000 0.330 69 F C 0.743 176.507 175.800 -0.060 0.000 1.082 69 F CA -0.572 57.346 58.000 -0.138 0.000 0.995 69 F CB 1.607 40.430 39.000 -0.296 0.000 1.170 69 F HN 0.181 nan 8.300 nan 0.000 0.478 70 E N 3.656 123.967 120.200 0.185 0.000 2.325 70 E HA 0.269 4.624 4.350 0.009 0.000 0.248 70 E C -0.938 175.723 176.600 0.101 0.000 0.912 70 E CA -0.485 55.976 56.400 0.103 0.000 0.782 70 E CB 1.593 31.324 29.700 0.051 0.000 1.264 70 E HN 0.288 nan 8.360 nan 0.000 0.417 71 I N 2.645 123.248 120.570 0.056 0.000 2.416 71 I HA 0.063 4.238 4.170 0.009 0.000 0.288 71 I C 1.764 177.865 176.117 -0.027 0.000 1.051 71 I CA 0.180 61.484 61.300 0.007 0.000 1.375 71 I CB 0.421 38.434 38.000 0.022 0.000 1.407 71 I HN 0.382 nan 8.210 nan 0.000 0.516 72 T N 2.905 117.408 114.554 -0.085 0.000 3.000 72 T HA 0.231 4.587 4.350 0.009 0.000 0.248 72 T C 0.768 175.417 174.700 -0.085 0.000 1.034 72 T CA -0.126 61.925 62.100 -0.081 0.000 1.060 72 T CB 0.412 69.218 68.868 -0.104 0.000 0.983 72 T HN 0.453 nan 8.240 nan 0.000 0.482 73 R N 0.267 120.699 120.500 -0.114 0.000 2.604 73 R HA 0.655 5.001 4.340 0.009 0.000 0.270 73 R C -2.504 173.739 176.300 -0.096 0.000 1.052 73 R CA -0.551 55.486 56.100 -0.106 0.000 0.902 73 R CB 2.085 32.294 30.300 -0.152 0.000 1.233 73 R HN 0.091 nan 8.270 nan 0.000 0.455 74 V N 4.001 123.894 119.914 -0.035 0.000 2.668 74 V HA 0.506 4.632 4.120 0.009 0.000 0.304 74 V C -1.194 174.930 176.094 0.050 0.000 1.071 74 V CA -0.785 61.529 62.300 0.024 0.000 0.894 74 V CB 2.156 34.025 31.823 0.077 0.000 1.008 74 V HN 0.787 nan 8.190 nan 0.000 0.425 75 D N 2.714 123.174 120.400 0.100 0.000 2.619 75 D HA 0.659 5.305 4.640 0.009 0.000 0.241 75 D C -1.100 175.331 176.300 0.218 0.000 1.087 75 D CA -0.083 54.008 54.000 0.151 0.000 0.851 75 D CB 2.484 43.385 40.800 0.168 0.000 1.474 75 D HN 0.543 nan 8.370 nan 0.000 0.478 76 C N 0.858 120.298 119.300 0.234 0.000 2.889 76 C HA 0.609 5.075 4.460 0.009 0.000 0.307 76 C C -0.378 174.819 174.990 0.344 0.000 1.251 76 C CA -0.642 58.553 59.018 0.294 0.000 1.593 76 C CB 2.250 30.183 27.740 0.321 0.000 2.104 76 C HN 0.536 nan 8.230 nan 0.000 0.476 77 Q N 1.290 121.178 119.800 0.147 0.000 2.377 77 Q HA 0.437 4.783 4.340 0.009 0.000 0.279 77 Q C -2.822 172.900 176.000 -0.463 0.000 1.049 77 Q CA -1.404 54.223 55.803 -0.294 0.000 0.825 77 Q CB 3.194 31.833 28.738 -0.164 0.000 1.401 77 Q HN 0.479 nan 8.270 nan 0.000 0.404 78 P HA -0.002 nan 4.420 nan 0.000 0.276 78 P C -0.604 176.561 177.300 -0.225 0.000 1.230 78 P CA 0.029 62.842 63.100 -0.479 0.000 0.776 78 P CB 1.138 32.513 31.700 -0.542 0.000 0.888 79 S N 3.083 118.724 115.700 -0.099 0.000 2.693 79 S HA 0.411 4.886 4.470 0.009 0.000 0.276 79 S C -1.868 172.702 174.600 -0.050 0.000 1.192 79 S CA -1.377 56.786 58.200 -0.062 0.000 0.994 79 S CB 0.347 63.534 63.200 -0.023 0.000 1.012 79 S HN 0.215 nan 8.310 nan 0.000 0.550 80 P HA 0.092 nan 4.420 nan 0.000 0.234 80 P C -0.337 176.946 177.300 -0.027 0.000 1.167 80 P CA 0.719 63.795 63.100 -0.039 0.000 0.763 80 P CB -0.454 31.220 31.700 -0.043 0.000 0.835 81 N N -0.502 118.186 118.700 -0.019 0.000 2.380 81 N HA 0.104 4.850 4.740 0.009 0.000 0.255 81 N C -0.045 175.488 175.510 0.038 0.000 1.158 81 N CA -0.282 52.763 53.050 -0.008 0.000 0.878 81 N CB -0.594 37.873 38.487 -0.034 0.000 1.138 81 N HN -0.171 nan 8.380 nan 0.000 0.509 82 N N -0.518 118.212 118.700 0.050 0.000 2.714 82 N HA -0.162 4.583 4.740 0.009 0.000 0.250 82 N C 0.046 175.681 175.510 0.208 0.000 1.117 82 N CA 1.120 54.233 53.050 0.105 0.000 0.719 82 N CB -1.019 37.523 38.487 0.093 0.000 1.081 82 N HN 0.573 nan 8.380 nan 0.000 0.557 83 G N -2.591 106.297 108.800 0.147 0.000 3.212 83 G HA2 0.770 4.735 3.960 0.009 0.000 0.188 83 G HA3 0.770 4.735 3.960 0.009 0.000 0.188 83 G C -1.111 173.789 174.900 -0.001 0.000 1.254 83 G CA 0.082 45.267 45.100 0.142 0.000 0.957 83 G HN 0.254 nan 8.290 nan 0.000 0.596 84 S N -0.660 115.003 115.700 -0.062 0.000 2.546 84 S HA 0.538 5.013 4.470 0.009 0.000 0.274 84 S C -1.070 173.532 174.600 0.005 0.000 1.121 84 S CA -0.442 57.745 58.200 -0.022 0.000 0.887 84 S CB 1.735 64.910 63.200 -0.040 0.000 1.094 84 S HN 0.404 nan 8.310 nan 0.000 0.474 85 I N 2.924 123.514 120.570 0.035 0.000 2.321 85 I HA 0.412 4.588 4.170 0.009 0.000 0.291 85 I C -0.543 175.653 176.117 0.131 0.000 0.998 85 I CA -0.499 60.839 61.300 0.064 0.000 1.227 85 I CB 1.044 39.057 38.000 0.022 0.000 1.368 85 I HN 0.309 nan 8.210 nan 0.000 0.466 86 V N 7.371 127.407 119.914 0.203 0.000 2.495 86 V HA 0.386 4.511 4.120 0.009 0.000 0.298 86 V C -0.616 175.731 176.094 0.420 0.000 1.031 86 V CA -0.710 61.766 62.300 0.293 0.000 0.871 86 V CB 2.353 34.345 31.823 0.281 0.000 0.988 86 V HN 0.440 nan 8.190 nan 0.000 0.432 87 F N 5.934 125.994 119.950 0.182 0.000 2.382 87 F HA 0.740 5.272 4.527 0.008 0.000 0.361 87 F C -0.471 175.426 175.800 0.163 0.000 1.109 87 F CA -1.193 56.896 58.000 0.149 0.000 1.031 87 F CB 1.370 40.422 39.000 0.086 0.000 1.234 87 F HN 0.253 nan 8.300 nan 0.000 0.445 88 V N 4.295 124.368 119.914 0.266 0.000 2.667 88 V HA 0.730 4.856 4.120 0.009 0.000 0.308 88 V C -0.145 175.824 176.094 -0.208 0.000 1.048 88 V CA -0.611 61.746 62.300 0.095 0.000 0.928 88 V CB 1.932 34.043 31.823 0.481 0.000 1.004 88 V HN 0.768 nan 8.190 nan 0.000 0.444 89 T N 1.573 115.893 114.554 -0.391 0.000 2.923 89 T HA 0.818 5.174 4.350 0.009 0.000 0.311 89 T C -0.280 174.006 174.700 -0.691 0.000 1.183 89 T CA 0.429 62.145 62.100 -0.641 0.000 1.020 89 T CB 1.615 70.169 68.868 -0.524 0.000 1.165 89 T HN 1.341 nan 8.240 nan 0.000 0.482 90 G N 2.484 110.677 108.800 -1.013 0.000 2.364 90 G HA2 0.465 4.431 3.960 0.009 0.000 0.286 90 G HA3 0.465 4.431 3.960 0.009 0.000 0.286 90 G C -2.176 172.535 174.900 -0.315 0.000 1.241 90 G CA -0.582 44.199 45.100 -0.533 0.000 0.887 90 G HN 0.665 nan 8.290 nan 0.000 0.484 91 D N -0.567 119.894 120.400 0.102 0.000 2.527 91 D HA 0.584 5.230 4.640 0.009 0.000 0.233 91 D C -1.115 175.340 176.300 0.257 0.000 1.063 91 D CA -0.308 53.801 54.000 0.181 0.000 0.880 91 D CB 2.830 43.653 40.800 0.039 0.000 1.457 91 D HN 0.472 nan 8.370 nan 0.000 0.475 92 V N 1.509 121.476 119.914 0.087 0.000 2.686 92 V HA 0.475 4.601 4.120 0.009 0.000 0.306 92 V C -1.314 174.628 176.094 -0.253 0.000 1.065 92 V CA -0.612 61.528 62.300 -0.267 0.000 0.894 92 V CB 1.938 33.422 31.823 -0.565 0.000 1.004 92 V HN 0.441 nan 8.190 nan 0.000 0.424 93 R N 6.159 126.476 120.500 -0.304 0.000 2.387 93 R HA 0.670 5.015 4.340 0.009 0.000 0.314 93 R C -1.089 175.037 176.300 -0.291 0.000 0.958 93 R CA -0.552 55.414 56.100 -0.224 0.000 0.846 93 R CB 2.137 32.349 30.300 -0.146 0.000 1.147 93 R HN 0.649 nan 8.270 nan 0.000 0.447 94 I N 2.762 123.174 120.570 -0.263 0.000 2.377 94 I HA 0.118 4.293 4.170 0.009 0.000 0.293 94 I C -0.221 175.802 176.117 -0.158 0.000 0.987 94 I CA -0.453 60.654 61.300 -0.320 0.000 1.185 94 I CB 1.721 39.455 38.000 -0.443 0.000 1.341 94 I HN 0.624 nan 8.210 nan 0.000 0.455 95 D N 4.405 124.740 120.400 -0.108 0.000 2.737 95 D HA -0.224 4.421 4.640 0.009 0.000 0.233 95 D C -0.097 176.184 176.300 -0.033 0.000 1.155 95 D CA 1.129 55.112 54.000 -0.029 0.000 0.667 95 D CB -0.968 39.842 40.800 0.017 0.000 1.060 95 D HN 0.736 nan 8.370 nan 0.000 0.427 96 D N -2.349 118.019 120.400 -0.054 0.000 2.870 96 D HA -0.162 4.483 4.640 0.009 0.000 0.228 96 D C 1.004 177.281 176.300 -0.038 0.000 1.147 96 D CA 1.576 55.550 54.000 -0.043 0.000 0.757 96 D CB -1.182 39.604 40.800 -0.023 0.000 1.091 96 D HN 0.585 nan 8.370 nan 0.000 0.429 97 G N -0.684 108.086 108.800 -0.049 0.000 2.583 97 G HA2 0.415 4.381 3.960 0.009 0.000 0.280 97 G HA3 0.415 4.381 3.960 0.009 0.000 0.280 97 G C 0.237 175.111 174.900 -0.042 0.000 1.376 97 G CA -0.377 44.701 45.100 -0.037 0.000 1.043 97 G HN -0.081 nan 8.290 nan 0.000 0.538 98 Q N 0.930 120.711 119.800 -0.032 0.000 2.392 98 Q HA 0.202 4.547 4.340 0.009 0.000 0.262 98 Q C -1.882 174.093 176.000 -0.042 0.000 1.003 98 Q CA -1.254 54.531 55.803 -0.031 0.000 0.888 98 Q CB 0.970 29.696 28.738 -0.020 0.000 1.260 98 Q HN 0.338 nan 8.270 nan 0.000 0.435 99 P HA 0.177 nan 4.420 nan 0.000 0.272 99 P C -0.893 176.388 177.300 -0.032 0.000 1.223 99 P CA -0.245 62.828 63.100 -0.045 0.000 0.784 99 P CB 0.675 32.355 31.700 -0.034 0.000 0.923 100 L N 1.540 122.746 121.223 -0.028 0.000 2.365 100 L HA 0.470 4.816 4.340 0.009 0.000 0.273 100 L C 0.457 177.345 176.870 0.030 0.000 1.000 100 L CA -0.888 53.945 54.840 -0.011 0.000 0.819 100 L CB 1.492 43.537 42.059 -0.023 0.000 1.284 100 L HN 0.244 nan 8.230 nan 0.000 0.418 101 K N 2.687 123.090 120.400 0.006 0.000 2.249 101 K HA 0.586 4.911 4.320 0.009 0.000 0.280 101 K C -0.983 175.631 176.600 0.024 0.000 1.033 101 K CA 0.034 56.315 56.287 -0.011 0.000 0.946 101 K CB 0.445 32.909 32.500 -0.059 0.000 1.005 101 K HN 0.408 nan 8.250 nan 0.000 0.469 102 F N -0.074 119.824 119.950 -0.087 0.000 2.629 102 F HA 0.761 5.293 4.527 0.007 0.000 0.316 102 F C -0.950 174.824 175.800 -0.043 0.000 1.081 102 F CA -0.754 57.168 58.000 -0.129 0.000 0.954 102 F CB 1.706 40.650 39.000 -0.093 0.000 1.337 102 F HN 0.320 nan 8.300 nan 0.000 0.474 103 S N 1.088 116.796 115.700 0.013 0.000 2.546 103 S HA 0.596 5.071 4.470 0.009 0.000 0.274 103 S C -1.706 173.117 174.600 0.371 0.000 1.121 103 S CA -0.728 57.491 58.200 0.031 0.000 0.887 103 S CB 2.004 65.250 63.200 0.077 0.000 1.094 103 S HN 0.835 nan 8.310 nan 0.000 0.474 104 Q N 1.428 121.490 119.800 0.436 0.000 2.340 104 Q HA 0.695 5.040 4.340 0.009 0.000 0.276 104 Q C -2.123 174.010 176.000 0.221 0.000 1.048 104 Q CA -0.587 55.444 55.803 0.380 0.000 0.832 104 Q CB 1.772 30.839 28.738 0.550 0.000 1.373 104 Q HN 0.494 nan 8.270 nan 0.000 0.409 105 V N 3.722 123.620 119.914 -0.028 0.000 2.495 105 V HA 0.611 4.736 4.120 0.009 0.000 0.298 105 V C -1.109 174.829 176.094 -0.261 0.000 1.031 105 V CA -0.481 61.807 62.300 -0.020 0.000 0.871 105 V CB 1.283 33.099 31.823 -0.013 0.000 0.988 105 V HN 0.633 nan 8.190 nan 0.000 0.432 106 F N 2.651 122.660 119.950 0.099 0.000 2.520 106 F HA 0.547 5.081 4.527 0.011 0.000 0.322 106 F C 0.159 175.963 175.800 0.007 0.000 1.103 106 F CA -0.697 57.316 58.000 0.022 0.000 0.926 106 F CB 1.961 40.923 39.000 -0.064 0.000 1.154 106 F HN 0.433 nan 8.300 nan 0.000 0.453 107 N N 3.864 122.687 118.700 0.206 0.000 2.626 107 N HA 0.402 5.148 4.740 0.009 0.000 0.249 107 N C -1.657 173.914 175.510 0.102 0.000 1.021 107 N CA -0.278 52.855 53.050 0.138 0.000 0.886 107 N CB 0.521 39.110 38.487 0.170 0.000 1.149 107 N HN 0.552 nan 8.380 nan 0.000 0.517 108 L N 2.879 124.093 121.223 -0.016 0.000 2.312 108 L HA 0.548 4.893 4.340 0.009 0.000 0.281 108 L C 0.366 177.283 176.870 0.077 0.000 1.070 108 L CA -0.294 54.483 54.840 -0.105 0.000 0.805 108 L CB 1.033 42.854 42.059 -0.397 0.000 1.174 108 L HN 0.276 nan 8.230 nan 0.000 0.434 109 M N 3.250 122.945 119.600 0.159 0.000 2.602 109 M HA 0.462 4.947 4.480 0.009 0.000 0.312 109 M C -2.542 173.856 176.300 0.163 0.000 1.181 109 M CA -1.966 53.444 55.300 0.183 0.000 0.910 109 M CB 2.349 34.996 32.600 0.078 0.000 1.723 109 M HN 0.191 nan 8.290 nan 0.000 0.459 110 P HA 0.003 nan 4.420 nan 0.000 0.263 110 P C 0.211 177.367 177.300 -0.241 0.000 1.195 110 P CA 0.195 63.028 63.100 -0.445 0.000 0.762 110 P CB 0.517 32.042 31.700 -0.292 0.000 0.799 111 S N 2.703 118.239 115.700 -0.274 0.000 2.481 111 S HA 0.064 4.539 4.470 0.009 0.000 0.231 111 S C 1.619 176.162 174.600 -0.095 0.000 0.996 111 S CA 0.842 58.974 58.200 -0.113 0.000 0.942 111 S CB -0.889 62.265 63.200 -0.076 0.000 0.768 111 S HN 0.675 nan 8.310 nan 0.000 0.520 112 G N 2.311 111.027 108.800 -0.140 0.000 2.238 112 G HA2 -0.281 3.684 3.960 0.009 0.000 0.217 112 G HA3 -0.281 3.684 3.960 0.009 0.000 0.217 112 G C 0.463 175.311 174.900 -0.087 0.000 0.996 112 G CA 0.223 45.266 45.100 -0.094 0.000 0.632 112 G HN 0.815 nan 8.290 nan 0.000 0.503 113 N N 0.137 118.779 118.700 -0.098 0.000 2.204 113 N HA 0.477 5.223 4.740 0.009 0.000 0.219 113 N C 1.476 176.930 175.510 -0.092 0.000 1.151 113 N CA 0.996 54.001 53.050 -0.075 0.000 0.867 113 N CB 0.611 39.068 38.487 -0.051 0.000 1.043 113 N HN 1.596 nan 8.380 nan 0.000 0.516 114 G N -2.018 106.692 108.800 -0.150 0.000 2.238 114 G HA2 -0.123 3.843 3.960 0.009 0.000 0.217 114 G HA3 -0.123 3.843 3.960 0.009 0.000 0.217 114 G C 0.371 175.143 174.900 -0.213 0.000 0.996 114 G CA -0.210 44.798 45.100 -0.154 0.000 0.632 114 G HN 0.757 nan 8.290 nan 0.000 0.503 115 G N -0.727 107.944 108.800 -0.214 0.000 2.568 115 G HA2 0.691 4.657 3.960 0.009 0.000 0.293 115 G HA3 0.691 4.657 3.960 0.009 0.000 0.293 115 G C -0.812 173.840 174.900 -0.412 0.000 1.347 115 G CA -0.972 44.035 45.100 -0.155 0.000 1.039 115 G HN 0.317 nan 8.290 nan 0.000 0.523 116 F N -0.608 119.371 119.950 0.048 0.000 2.563 116 F HA 0.658 5.190 4.527 0.009 0.000 0.316 116 F C 0.283 176.087 175.800 0.006 0.000 1.076 116 F CA -0.760 57.233 58.000 -0.012 0.000 0.921 116 F CB 2.671 41.614 39.000 -0.095 0.000 1.209 116 F HN 0.525 nan 8.300 nan 0.000 0.462 117 M N 1.575 121.228 119.600 0.088 0.000 2.727 117 M HA 0.679 5.164 4.480 0.009 0.000 0.300 117 M C -1.522 174.739 176.300 -0.064 0.000 1.246 117 M CA -0.726 54.604 55.300 0.049 0.000 0.835 117 M CB 1.309 33.960 32.600 0.086 0.000 1.755 117 M HN 0.342 nan 8.290 nan 0.000 0.473 118 I N 1.803 122.330 120.570 -0.071 0.000 2.325 118 I HA 0.256 4.431 4.170 0.009 0.000 0.291 118 I C -0.332 175.884 176.117 0.166 0.000 1.019 118 I CA -0.122 61.154 61.300 -0.039 0.000 1.302 118 I CB 0.940 38.829 38.000 -0.185 0.000 1.401 118 I HN 0.798 nan 8.210 nan 0.000 0.485 119 F N 5.546 125.555 119.950 0.098 0.000 2.383 119 F HA 0.245 4.778 4.527 0.010 0.000 0.287 119 F C 0.739 176.644 175.800 0.175 0.000 1.069 119 F CA 0.421 58.503 58.000 0.136 0.000 1.402 119 F CB 0.503 39.554 39.000 0.084 0.000 1.116 119 F HN 0.371 nan 8.300 nan 0.000 0.549 120 N N 1.051 119.889 118.700 0.229 0.000 2.314 120 N HA 0.192 4.937 4.740 0.009 0.000 0.294 120 N C -1.904 173.708 175.510 0.169 0.000 1.029 120 N CA -0.274 52.870 53.050 0.157 0.000 0.845 120 N CB 1.816 40.414 38.487 0.184 0.000 1.321 120 N HN 0.032 nan 8.380 nan 0.000 0.481 121 D N 2.657 123.151 120.400 0.155 0.000 2.602 121 D HA 0.347 4.992 4.640 0.009 0.000 0.245 121 D C -1.511 174.839 176.300 0.083 0.000 1.325 121 D CA -0.342 53.712 54.000 0.091 0.000 0.952 121 D CB 0.921 41.943 40.800 0.371 0.000 1.317 121 D HN 0.245 nan 8.370 nan 0.000 0.577 122 L N 4.295 125.518 121.223 -0.001 0.000 2.343 122 L HA 0.515 4.860 4.340 0.009 0.000 0.278 122 L C -0.742 176.212 176.870 0.140 0.000 0.996 122 L CA -0.795 54.092 54.840 0.079 0.000 0.831 122 L CB 1.463 43.547 42.059 0.042 0.000 1.232 122 L HN 0.257 nan 8.230 nan 0.000 0.413 123 F N 3.793 123.741 119.950 -0.003 0.000 2.458 123 F HA 0.739 5.273 4.527 0.011 0.000 0.336 123 F C -0.190 175.560 175.800 -0.083 0.000 1.114 123 F CA -0.762 57.222 58.000 -0.027 0.000 0.987 123 F CB 1.310 40.265 39.000 -0.075 0.000 1.130 123 F HN 0.433 nan 8.300 nan 0.000 0.458 124 R N 6.834 127.045 120.500 -0.482 0.000 2.538 124 R HA 0.547 4.892 4.340 0.009 0.000 0.292 124 R C -0.819 175.154 176.300 -0.545 0.000 1.008 124 R CA -0.461 55.378 56.100 -0.435 0.000 0.896 124 R CB 1.020 31.233 30.300 -0.145 0.000 1.187 124 R HN 0.868 nan 8.270 nan 0.000 0.440 125 L N 0.047 120.958 121.223 -0.521 0.000 3.515 125 L HA 0.541 4.886 4.340 0.009 0.000 0.322 125 L C -0.683 176.095 176.870 -0.154 0.000 1.225 125 L CA -0.669 53.971 54.840 -0.332 0.000 1.104 125 L CB 0.521 42.304 42.059 -0.459 0.000 1.506 125 L HN 0.315 nan 8.230 nan 0.000 0.624 126 N N 0.000 118.627 118.700 -0.122 0.000 1.763 126 N HA 0.000 4.746 4.740 0.009 0.000 0.220 126 N CA 0.000 53.024 53.050 -0.043 0.000 0.885 126 N CB 0.000 38.487 38.487 -0.001 0.000 1.341 126 N HN 0.000 nan 8.380 nan 0.000 0.667