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 2qow_1_G DATA FIRST_RESID 2 DATA SEQUENCE RRRVIGQRKI LPDPKFGSEL LAKFVNILMV DGKKSTAESI VYSALETLAQ DATA SEQUENCE RSGKSELEAF EVALENVRPT VEVKSRRVGG STYQVPVEVR PVRRNALAMR DATA SEQUENCE WIVEAARKRG DKSMALRLAN ELSDAAENKG TAVKKREDVH RMAEANKAFA DATA SEQUENCE HY 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.301 176.300 0.001 0.000 0.893 2 R CA 0.000 56.101 56.100 0.001 0.000 0.921 2 R CB 0.000 30.301 30.300 0.002 0.000 0.687 3 R N 1.502 122.003 120.500 0.001 0.000 0.595 3 R HA 0.159 4.499 4.340 0.000 0.000 0.044 3 R C 0.290 176.590 176.300 0.001 0.000 0.435 3 R CA 0.199 56.300 56.100 0.001 0.000 2.175 3 R CB -0.221 30.080 30.300 0.001 0.000 0.479 3 R HN 0.503 nan 8.270 nan 0.000 0.808 4 R N 0.475 120.975 120.500 0.001 0.000 2.587 4 R HA -0.049 4.291 4.340 0.000 0.000 0.268 4 R C -0.506 175.795 176.300 0.001 0.000 0.978 4 R CA 0.068 56.168 56.100 0.001 0.000 1.097 4 R CB 0.268 30.569 30.300 0.001 0.000 0.917 4 R HN 0.115 nan 8.270 nan 0.000 0.414 5 V N 5.931 125.846 119.914 0.001 0.000 2.509 5 V HA 0.316 4.436 4.120 0.000 0.000 0.284 5 V C 0.556 176.651 176.094 0.000 0.000 1.047 5 V CA -0.284 62.016 62.300 0.001 0.000 0.952 5 V CB 1.377 33.201 31.823 0.001 0.000 0.988 5 V HN 0.590 nan 8.190 nan 0.000 0.469 6 I N 2.594 123.164 120.570 0.000 0.000 2.530 6 I HA 0.612 4.782 4.170 0.000 0.000 0.297 6 I C 0.921 177.038 176.117 -0.001 0.000 1.011 6 I CA -0.205 61.095 61.300 -0.000 0.000 1.107 6 I CB 2.179 40.179 38.000 0.000 0.000 1.285 6 I HN 0.771 nan 8.210 nan 0.000 0.436 7 G N 2.935 111.735 108.800 -0.001 0.000 2.714 7 G HA2 0.212 4.172 3.960 0.000 0.000 0.197 7 G HA3 0.212 4.172 3.960 0.000 0.000 0.197 7 G C -0.597 174.302 174.900 -0.002 0.000 1.449 7 G CA -0.165 44.934 45.100 -0.001 0.000 1.065 7 G HN 0.489 nan 8.290 nan 0.000 0.575 8 Q N 0.186 119.985 119.800 -0.002 0.000 2.337 8 Q HA 0.246 4.586 4.340 0.000 0.000 0.255 8 Q C 0.586 176.586 176.000 -0.000 0.000 0.997 8 Q CA -0.384 55.418 55.803 -0.002 0.000 0.925 8 Q CB 0.514 29.251 28.738 -0.002 0.000 1.212 8 Q HN 0.425 nan 8.270 nan 0.000 0.436 9 R N 4.105 124.605 120.500 0.000 0.000 2.561 9 R HA -0.055 4.285 4.340 0.000 0.000 0.347 9 R C -0.531 175.771 176.300 0.003 0.000 0.916 9 R CA -0.140 55.961 56.100 0.001 0.000 1.063 9 R CB 0.191 30.491 30.300 0.001 0.000 0.916 9 R HN 0.470 nan 8.270 nan 0.000 0.410 10 K N 3.967 124.369 120.400 0.003 0.000 2.569 10 K HA -0.096 4.224 4.320 0.000 0.000 0.280 10 K C -0.425 176.179 176.600 0.007 0.000 0.984 10 K CA 0.529 56.819 56.287 0.005 0.000 1.064 10 K CB 0.156 32.659 32.500 0.005 0.000 0.866 10 K HN 0.454 nan 8.250 nan 0.000 0.492 11 I N 1.958 122.533 120.570 0.009 0.000 2.707 11 I HA 0.353 4.523 4.170 0.000 0.000 0.309 11 I C -0.418 175.708 176.117 0.015 0.000 1.001 11 I CA -1.015 60.292 61.300 0.011 0.000 1.129 11 I CB 0.859 38.867 38.000 0.013 0.000 1.308 11 I HN 0.236 nan 8.210 nan 0.000 0.466 12 L N 5.784 127.017 121.223 0.017 0.000 2.305 12 L HA 0.521 4.861 4.340 0.000 0.000 0.281 12 L C -2.041 174.845 176.870 0.027 0.000 1.085 12 L CA -1.632 53.220 54.840 0.020 0.000 0.813 12 L CB 0.901 42.973 42.059 0.020 0.000 1.157 12 L HN 0.578 nan 8.230 nan 0.000 0.436 13 P HA -0.042 nan 4.420 nan 0.000 0.270 13 P C -0.468 176.864 177.300 0.054 0.000 1.227 13 P CA -0.342 62.781 63.100 0.037 0.000 0.788 13 P CB 0.561 32.281 31.700 0.032 0.000 0.926 14 D N 1.369 121.812 120.400 0.072 0.000 2.488 14 D HA -0.036 4.604 4.640 0.000 0.000 0.238 14 D C -1.157 175.212 176.300 0.115 0.000 1.138 14 D CA -1.196 52.878 54.000 0.123 0.000 0.873 14 D CB 0.736 41.640 40.800 0.173 0.000 1.183 14 D HN 0.192 nan 8.370 nan 0.000 0.458 15 P HA -0.099 nan 4.420 nan 0.000 0.213 15 P C 0.807 178.100 177.300 -0.012 0.000 1.169 15 P CA 1.043 64.184 63.100 0.069 0.000 0.885 15 P CB 0.304 32.064 31.700 0.100 0.000 0.779 16 K N -2.121 118.244 120.400 -0.058 0.000 2.570 16 K HA 0.216 4.536 4.320 0.000 0.000 0.210 16 K C 0.054 176.258 176.600 -0.661 0.000 1.048 16 K CA -0.178 55.881 56.287 -0.381 0.000 1.167 16 K CB -0.020 32.108 32.500 -0.622 0.000 0.892 16 K HN 0.059 nan 8.250 nan 0.000 0.480 17 F N -1.517 118.395 119.950 -0.063 0.000 2.596 17 F HA 0.129 4.656 4.527 0.000 0.000 0.397 17 F C 0.442 176.225 175.800 -0.028 0.000 0.823 17 F CA 0.073 58.044 58.000 -0.049 0.000 0.955 17 F CB 1.018 39.998 39.000 -0.033 0.000 1.061 17 F HN 0.098 nan 8.300 nan 0.000 0.604 18 G N 2.298 111.191 108.800 0.156 0.000 2.815 18 G HA2 0.128 4.088 3.960 0.000 0.000 0.234 18 G HA3 0.128 4.088 3.960 0.000 0.000 0.234 18 G C -0.368 174.581 174.900 0.081 0.000 0.971 18 G CA 0.384 45.537 45.100 0.088 0.000 1.124 18 G HN 0.645 nan 8.290 nan 0.000 0.435 19 S N 1.345 117.082 115.700 0.062 0.000 2.482 19 S HA 0.448 4.918 4.470 0.000 0.000 0.295 19 S C 0.906 175.521 174.600 0.025 0.000 1.038 19 S CA 0.499 58.720 58.200 0.034 0.000 0.968 19 S CB 0.761 63.965 63.200 0.007 0.000 1.182 19 S HN 0.576 nan 8.310 nan 0.000 0.441 20 E N 2.652 122.868 120.200 0.026 0.000 2.019 20 E HA -0.176 4.174 4.350 0.000 0.000 0.208 20 E C 2.117 178.734 176.600 0.027 0.000 1.030 20 E CA 2.206 58.622 56.400 0.026 0.000 0.856 20 E CB -0.323 29.391 29.700 0.024 0.000 0.781 20 E HN 0.736 nan 8.360 nan 0.000 0.471 21 L N 0.024 121.269 121.223 0.037 0.000 2.010 21 L HA -0.276 4.064 4.340 0.000 0.000 0.219 21 L C 2.262 179.158 176.870 0.044 0.000 1.077 21 L CA 1.760 56.638 54.840 0.063 0.000 0.773 21 L CB -0.554 41.566 42.059 0.102 0.000 0.892 21 L HN 0.192 nan 8.230 nan 0.000 0.436 22 L N 0.009 121.204 121.223 -0.046 0.000 1.956 22 L HA -0.295 4.045 4.340 0.000 0.000 0.216 22 L C 2.986 179.813 176.870 -0.072 0.000 1.073 22 L CA 1.828 56.540 54.840 -0.213 0.000 0.762 22 L CB -0.817 41.095 42.059 -0.246 0.000 0.889 22 L HN 0.547 nan 8.230 nan 0.000 0.433 23 A N -0.424 122.392 122.820 -0.006 0.000 1.971 23 A HA -0.352 3.968 4.320 0.000 0.000 0.222 23 A C 2.291 179.897 177.584 0.036 0.000 1.182 23 A CA 2.465 54.522 52.037 0.032 0.000 0.649 23 A CB -0.659 18.367 19.000 0.043 0.000 0.818 23 A HN 0.451 nan 8.150 nan 0.000 0.458 24 K N -1.763 118.662 120.400 0.041 0.000 2.147 24 K HA -0.139 4.181 4.320 0.000 0.000 0.205 24 K C 1.686 178.314 176.600 0.047 0.000 1.049 24 K CA 1.451 57.760 56.287 0.037 0.000 0.936 24 K CB -0.321 32.201 32.500 0.038 0.000 0.722 24 K HN 0.465 nan 8.250 nan 0.000 0.446 25 F N 0.641 120.554 119.950 -0.063 0.000 2.202 25 F HA -0.202 4.325 4.527 0.000 0.000 0.301 25 F C 1.790 177.541 175.800 -0.083 0.000 1.082 25 F CA 1.419 59.386 58.000 -0.056 0.000 1.313 25 F CB 0.031 38.962 39.000 -0.115 0.000 1.024 25 F HN -0.042 nan 8.300 nan 0.000 0.495 26 V N -1.371 118.601 119.914 0.098 0.000 2.951 26 V HA -0.118 4.002 4.120 0.000 0.000 0.255 26 V C 2.110 178.177 176.094 -0.045 0.000 1.088 26 V CA 1.909 64.209 62.300 0.000 0.000 1.109 26 V CB -0.728 31.066 31.823 -0.049 0.000 0.724 26 V HN 0.361 nan 8.190 nan 0.000 0.471 27 N N 1.048 119.725 118.700 -0.038 0.000 2.135 27 N HA -0.060 4.680 4.740 0.000 0.000 0.186 27 N C 1.759 177.226 175.510 -0.071 0.000 1.027 27 N CA 1.974 54.999 53.050 -0.041 0.000 0.849 27 N CB -0.206 38.266 38.487 -0.025 0.000 1.002 27 N HN 0.486 nan 8.380 nan 0.000 0.425 28 I N 1.139 121.640 120.570 -0.115 0.000 2.423 28 I HA -0.203 3.967 4.170 0.000 0.000 0.254 28 I C 2.166 178.198 176.117 -0.143 0.000 1.151 28 I CA 0.742 61.957 61.300 -0.142 0.000 1.421 28 I CB -1.090 36.775 38.000 -0.225 0.000 1.079 28 I HN 0.180 nan 8.210 nan 0.000 0.431 29 L N -0.156 120.973 121.223 -0.156 0.000 2.446 29 L HA 0.097 4.437 4.340 0.000 0.000 0.219 29 L C 1.580 178.410 176.870 -0.066 0.000 1.116 29 L CA -0.006 54.764 54.840 -0.116 0.000 0.844 29 L CB 0.076 42.068 42.059 -0.112 0.000 0.970 29 L HN 0.184 nan 8.230 nan 0.000 0.457 30 M N 1.686 121.252 119.600 -0.056 0.000 2.921 30 M HA 0.010 4.490 4.480 0.000 0.000 0.319 30 M C -0.504 175.779 176.300 -0.028 0.000 1.710 30 M CA 0.307 55.587 55.300 -0.034 0.000 1.471 30 M CB 0.125 32.709 32.600 -0.027 0.000 1.832 30 M HN -0.103 nan 8.290 nan 0.000 0.467 31 V N 6.962 126.862 119.914 -0.023 0.000 2.583 31 V HA 0.124 4.244 4.120 0.000 0.000 0.287 31 V C 0.281 176.369 176.094 -0.010 0.000 1.051 31 V CA 0.383 62.673 62.300 -0.017 0.000 1.010 31 V CB 0.752 32.567 31.823 -0.013 0.000 0.988 31 V HN 1.022 nan 8.190 nan 0.000 0.478 32 D N 4.182 124.577 120.400 -0.009 0.000 3.018 32 D HA -0.223 4.417 4.640 0.000 0.000 0.224 32 D C 1.016 177.314 176.300 -0.005 0.000 1.185 32 D CA 1.514 55.511 54.000 -0.005 0.000 0.858 32 D CB -1.561 39.237 40.800 -0.003 0.000 1.112 32 D HN 1.706 nan 8.370 nan 0.000 0.415 33 G N -0.549 108.247 108.800 -0.007 0.000 2.137 33 G HA2 -0.356 3.604 3.960 0.000 0.000 0.237 33 G HA3 -0.356 3.604 3.960 0.000 0.000 0.237 33 G C 0.078 174.976 174.900 -0.003 0.000 1.002 33 G CA 0.416 45.513 45.100 -0.005 0.000 0.702 33 G HN 0.462 nan 8.290 nan 0.000 0.515 34 K N -0.032 120.366 120.400 -0.004 0.000 2.234 34 K HA 0.576 4.896 4.320 0.000 0.000 0.277 34 K C 1.106 177.705 176.600 -0.002 0.000 1.038 34 K CA -0.458 55.829 56.287 -0.001 0.000 0.888 34 K CB 1.316 33.816 32.500 0.000 0.000 1.091 34 K HN 0.144 nan 8.250 nan 0.000 0.467 35 K N 0.928 121.330 120.400 0.004 0.000 2.190 35 K HA -0.068 4.252 4.320 0.000 0.000 0.202 35 K C 1.829 178.437 176.600 0.013 0.000 1.045 35 K CA 0.883 57.173 56.287 0.005 0.000 0.976 35 K CB 0.224 32.732 32.500 0.012 0.000 0.849 35 K HN 0.661 nan 8.250 nan 0.000 0.468 36 S N 0.428 116.142 115.700 0.023 0.000 2.369 36 S HA -0.233 4.237 4.470 0.000 0.000 0.225 36 S C 1.958 176.577 174.600 0.033 0.000 1.043 36 S CA 2.217 60.439 58.200 0.036 0.000 1.074 36 S CB -1.236 61.983 63.200 0.032 0.000 0.962 36 S HN 0.253 nan 8.310 nan 0.000 0.433 37 T N 3.120 117.686 114.554 0.020 0.000 2.652 37 T HA -0.035 4.315 4.350 0.000 0.000 0.267 37 T C 2.250 176.952 174.700 0.004 0.000 1.039 37 T CA 1.674 63.783 62.100 0.016 0.000 1.153 37 T CB -1.186 67.688 68.868 0.010 0.000 0.863 37 T HN 0.698 nan 8.240 nan 0.000 0.428 38 A N 1.946 124.759 122.820 -0.012 0.000 1.859 38 A HA -0.270 4.050 4.320 0.000 0.000 0.218 38 A C 2.136 179.668 177.584 -0.087 0.000 1.209 38 A CA 2.337 54.351 52.037 -0.039 0.000 0.639 38 A CB -1.022 17.953 19.000 -0.042 0.000 0.835 38 A HN 0.633 nan 8.150 nan 0.000 0.450 39 E N 0.058 120.199 120.200 -0.099 0.000 2.055 39 E HA -0.230 4.120 4.350 0.000 0.000 0.209 39 E C 2.196 178.679 176.600 -0.196 0.000 1.036 39 E CA 1.908 58.165 56.400 -0.237 0.000 0.849 39 E CB -0.511 29.233 29.700 0.073 0.000 0.767 39 E HN 0.562 nan 8.360 nan 0.000 0.461 40 S N 0.324 116.067 115.700 0.073 0.000 2.413 40 S HA -0.227 4.243 4.470 0.000 0.000 0.237 40 S C 1.969 176.624 174.600 0.090 0.000 1.044 40 S CA 1.311 59.600 58.200 0.149 0.000 1.024 40 S CB -0.310 62.949 63.200 0.098 0.000 0.829 40 S HN 0.214 nan 8.310 nan 0.000 0.475 41 I N 0.460 121.032 120.570 0.003 0.000 2.429 41 I HA -0.066 4.104 4.170 0.000 0.000 0.247 41 I C 2.076 178.177 176.117 -0.027 0.000 1.099 41 I CA 0.521 61.827 61.300 0.009 0.000 1.422 41 I CB -0.381 37.626 38.000 0.011 0.000 1.112 41 I HN 0.122 nan 8.210 nan 0.000 0.430 42 V N 0.948 120.774 119.914 -0.145 0.000 2.370 42 V HA -0.327 3.793 4.120 0.000 0.000 0.252 42 V C 2.196 178.152 176.094 -0.231 0.000 1.068 42 V CA 2.122 64.308 62.300 -0.190 0.000 1.061 42 V CB -1.045 30.553 31.823 -0.375 0.000 0.656 42 V HN 0.335 nan 8.190 nan 0.000 0.455 43 Y N 1.083 121.416 120.300 0.054 0.000 2.177 43 Y HA -0.101 4.449 4.550 0.000 0.000 0.291 43 Y C 2.908 178.834 175.900 0.043 0.000 1.117 43 Y CA 0.797 58.931 58.100 0.057 0.000 1.114 43 Y CB -1.534 37.011 38.460 0.142 0.000 1.017 43 Y HN 0.344 nan 8.280 nan 0.000 0.505 44 S N 0.968 116.792 115.700 0.207 0.000 2.412 44 S HA -0.397 4.073 4.470 0.000 0.000 0.246 44 S C 2.253 176.906 174.600 0.089 0.000 1.073 44 S CA 2.016 60.293 58.200 0.128 0.000 1.186 44 S CB -1.300 61.957 63.200 0.095 0.000 1.084 44 S HN 0.431 nan 8.310 nan 0.000 0.434 45 A N 1.281 124.142 122.820 0.068 0.000 2.015 45 A HA 0.167 4.487 4.320 0.000 0.000 0.219 45 A C 2.231 179.832 177.584 0.028 0.000 1.163 45 A CA 1.437 53.504 52.037 0.051 0.000 0.646 45 A CB -0.782 18.255 19.000 0.061 0.000 0.806 45 A HN 0.552 nan 8.150 nan 0.000 0.448 46 L N 0.771 122.001 121.223 0.012 0.000 1.961 46 L HA -0.178 4.162 4.340 0.000 0.000 0.210 46 L C 2.591 179.459 176.870 -0.003 0.000 1.072 46 L CA 2.673 57.487 54.840 -0.044 0.000 0.749 46 L CB -0.806 41.197 42.059 -0.094 0.000 0.889 46 L HN 0.577 nan 8.230 nan 0.000 0.432 47 E N -1.378 118.857 120.200 0.059 0.000 2.038 47 E HA -0.234 4.116 4.350 0.000 0.000 0.195 47 E C 1.956 178.585 176.600 0.047 0.000 1.000 47 E CA 1.953 58.395 56.400 0.071 0.000 0.803 47 E CB -1.315 28.452 29.700 0.112 0.000 0.750 47 E HN 0.490 nan 8.360 nan 0.000 0.448 48 T N 2.325 116.908 114.554 0.049 0.000 2.760 48 T HA -0.172 4.178 4.350 0.000 0.000 0.269 48 T C 1.944 176.660 174.700 0.027 0.000 1.047 48 T CA 1.463 63.586 62.100 0.038 0.000 1.139 48 T CB -0.325 68.567 68.868 0.040 0.000 0.855 48 T HN 0.160 nan 8.240 nan 0.000 0.471 49 L N 0.573 121.809 121.223 0.021 0.000 2.023 49 L HA 0.097 4.437 4.340 0.000 0.000 0.205 49 L C 2.731 179.608 176.870 0.011 0.000 1.073 49 L CA 1.448 56.296 54.840 0.013 0.000 0.745 49 L CB -0.590 41.473 42.059 0.006 0.000 0.900 49 L HN 0.226 nan 8.230 nan 0.000 0.435 50 A N -0.760 122.066 122.820 0.010 0.000 1.978 50 A HA -0.306 4.014 4.320 0.000 0.000 0.220 50 A C 2.275 179.869 177.584 0.017 0.000 1.170 50 A CA 1.978 54.022 52.037 0.011 0.000 0.636 50 A CB -0.763 18.246 19.000 0.015 0.000 0.810 50 A HN 0.697 nan 8.150 nan 0.000 0.448 51 Q N -0.882 118.930 119.800 0.021 0.000 2.436 51 Q HA -0.077 4.263 4.340 0.000 0.000 0.209 51 Q C 1.906 177.916 176.000 0.016 0.000 0.965 51 Q CA 0.932 56.747 55.803 0.020 0.000 0.910 51 Q CB 0.047 28.799 28.738 0.024 0.000 0.980 51 Q HN 0.729 nan 8.270 nan 0.000 0.491 52 R N -0.672 119.837 120.500 0.014 0.000 2.142 52 R HA 0.050 4.390 4.340 0.000 0.000 0.204 52 R C 2.538 178.842 176.300 0.008 0.000 1.059 52 R CA 0.967 57.074 56.100 0.011 0.000 1.055 52 R CB 0.066 30.373 30.300 0.012 0.000 0.976 52 R HN 0.205 nan 8.270 nan 0.000 0.483 53 S N -0.474 115.229 115.700 0.006 0.000 2.453 53 S HA 0.032 4.502 4.470 0.000 0.000 0.231 53 S C 1.609 176.212 174.600 0.004 0.000 1.005 53 S CA 1.068 59.270 58.200 0.003 0.000 0.949 53 S CB 0.257 63.457 63.200 -0.001 0.000 0.774 53 S HN 0.538 nan 8.310 nan 0.000 0.510 54 G N 1.982 110.786 108.800 0.007 0.000 2.358 54 G HA2 -0.286 3.674 3.960 0.000 0.000 0.224 54 G HA3 -0.286 3.674 3.960 0.000 0.000 0.224 54 G C 0.368 175.273 174.900 0.009 0.000 1.073 54 G CA 0.274 45.379 45.100 0.008 0.000 0.635 54 G HN 0.828 nan 8.290 nan 0.000 0.509 55 K N 0.736 121.141 120.400 0.008 0.000 2.918 55 K HA 0.678 4.998 4.320 0.000 0.000 0.318 55 K C 0.407 177.016 176.600 0.014 0.000 0.995 55 K CA 0.297 56.590 56.287 0.010 0.000 1.187 55 K CB 0.059 32.563 32.500 0.007 0.000 1.413 55 K HN 0.761 nan 8.250 nan 0.000 0.556 56 S N -0.287 115.422 115.700 0.016 0.000 2.489 56 S HA 0.127 4.597 4.470 0.000 0.000 0.291 56 S C 0.425 175.025 174.600 0.000 0.000 1.151 56 S CA -0.426 57.787 58.200 0.021 0.000 1.082 56 S CB 1.324 64.546 63.200 0.035 0.000 1.019 56 S HN 0.501 nan 8.310 nan 0.000 0.492 57 E N 3.557 123.743 120.200 -0.023 0.000 2.136 57 E HA -0.230 4.120 4.350 0.000 0.000 0.202 57 E C 1.707 178.261 176.600 -0.076 0.000 1.019 57 E CA 2.232 58.584 56.400 -0.079 0.000 0.819 57 E CB -0.661 28.920 29.700 -0.198 0.000 0.739 57 E HN 0.734 nan 8.360 nan 0.000 0.458 58 L N 0.384 121.548 121.223 -0.098 0.000 1.997 58 L HA -0.277 4.063 4.340 0.000 0.000 0.216 58 L C 2.118 179.011 176.870 0.039 0.000 1.074 58 L CA 2.179 56.987 54.840 -0.053 0.000 0.763 58 L CB -0.865 41.184 42.059 -0.017 0.000 0.890 58 L HN 0.248 nan 8.230 nan 0.000 0.434 59 E N 0.094 120.309 120.200 0.026 0.000 2.474 59 E HA 0.131 4.481 4.350 0.000 0.000 0.194 59 E C 1.719 178.325 176.600 0.011 0.000 1.041 59 E CA 0.619 57.034 56.400 0.024 0.000 0.874 59 E CB 0.014 29.721 29.700 0.013 0.000 0.914 59 E HN 0.396 nan 8.360 nan 0.000 0.498 60 A N 0.340 123.170 122.820 0.017 0.000 2.178 60 A HA 0.131 4.451 4.320 0.000 0.000 0.211 60 A C 1.555 179.146 177.584 0.011 0.000 1.157 60 A CA 0.077 52.116 52.037 0.003 0.000 0.780 60 A CB -0.433 18.567 19.000 0.000 0.000 0.828 60 A HN 0.358 nan 8.150 nan 0.000 0.476 61 F N 0.220 120.092 119.950 -0.130 0.000 2.374 61 F HA 0.151 4.678 4.527 0.000 0.000 0.291 61 F C 1.881 177.611 175.800 -0.116 0.000 1.084 61 F CA 1.220 59.118 58.000 -0.170 0.000 1.413 61 F CB 0.045 38.898 39.000 -0.246 0.000 1.099 61 F HN 0.249 nan 8.300 nan 0.000 0.534 62 E N 0.385 120.459 120.200 -0.209 0.000 2.110 62 E HA -0.148 4.202 4.350 0.000 0.000 0.193 62 E C 2.270 178.718 176.600 -0.254 0.000 0.988 62 E CA 1.603 57.842 56.400 -0.267 0.000 0.804 62 E CB -0.146 29.509 29.700 -0.076 0.000 0.745 62 E HN 0.355 nan 8.360 nan 0.000 0.458 63 V N 1.423 121.236 119.914 -0.168 0.000 2.233 63 V HA -0.273 3.847 4.120 0.000 0.000 0.247 63 V C 2.385 178.389 176.094 -0.151 0.000 1.050 63 V CA 1.960 64.186 62.300 -0.123 0.000 1.010 63 V CB -1.016 30.761 31.823 -0.076 0.000 0.637 63 V HN 0.296 nan 8.190 nan 0.000 0.444 64 A N -1.441 121.270 122.820 -0.182 0.000 2.277 64 A HA 0.012 4.332 4.320 0.000 0.000 0.208 64 A C 1.912 179.369 177.584 -0.211 0.000 1.202 64 A CA 1.403 53.345 52.037 -0.157 0.000 0.762 64 A CB -0.375 18.548 19.000 -0.129 0.000 0.770 64 A HN 0.462 nan 8.150 nan 0.000 0.487 65 L N -2.183 118.868 121.223 -0.286 0.000 2.641 65 L HA 0.214 4.554 4.340 0.000 0.000 0.207 65 L C 1.833 178.608 176.870 -0.159 0.000 1.049 65 L CA 0.995 55.670 54.840 -0.275 0.000 0.866 65 L CB -0.257 41.516 42.059 -0.477 0.000 1.264 65 L HN 0.340 nan 8.230 nan 0.000 0.483 66 E N 0.454 120.567 120.200 -0.145 0.000 2.253 66 E HA -0.257 4.093 4.350 0.000 0.000 0.202 66 E C 1.159 177.728 176.600 -0.052 0.000 1.014 66 E CA 1.675 58.024 56.400 -0.086 0.000 0.823 66 E CB -0.173 29.483 29.700 -0.074 0.000 0.736 66 E HN 0.640 nan 8.360 nan 0.000 0.478 67 N N -0.135 118.536 118.700 -0.049 0.000 2.513 67 N HA -0.047 4.693 4.740 0.000 0.000 0.196 67 N C 1.974 177.493 175.510 0.016 0.000 1.041 67 N CA 0.692 53.731 53.050 -0.019 0.000 0.916 67 N CB -0.404 38.070 38.487 -0.021 0.000 1.172 67 N HN -0.010 nan 8.380 nan 0.000 0.444 68 V N 1.827 121.752 119.914 0.019 0.000 2.439 68 V HA -0.231 3.889 4.120 0.000 0.000 0.253 68 V C 0.979 177.123 176.094 0.083 0.000 1.074 68 V CA 1.275 63.627 62.300 0.087 0.000 1.076 68 V CB -0.931 30.924 31.823 0.054 0.000 0.664 68 V HN 0.285 nan 8.190 nan 0.000 0.461 69 R N 1.343 121.835 120.500 -0.013 0.000 2.504 69 R HA 0.051 4.391 4.340 0.000 0.000 0.291 69 R C -1.689 174.653 176.300 0.069 0.000 0.974 69 R CA -0.614 55.454 56.100 -0.053 0.000 1.077 69 R CB -0.122 30.143 30.300 -0.058 0.000 0.926 69 R HN 0.382 nan 8.270 nan 0.000 0.407 70 P HA 0.050 nan 4.420 nan 0.000 0.342 70 P C 0.305 177.681 177.300 0.127 0.000 1.397 70 P CA 0.297 63.535 63.100 0.230 0.000 0.838 70 P CB 0.598 32.424 31.700 0.210 0.000 2.030 71 T N -4.099 110.471 114.554 0.028 0.000 3.492 71 T HA 0.100 4.450 4.350 0.000 0.000 0.274 71 T C -0.641 174.025 174.700 -0.056 0.000 0.885 71 T CA 0.519 62.621 62.100 0.002 0.000 0.776 71 T CB -0.918 67.994 68.868 0.074 0.000 1.197 71 T HN 0.383 nan 8.240 nan 0.000 0.832 72 V N 0.704 120.540 119.914 -0.130 0.000 3.120 72 V HA 0.963 5.083 4.120 0.000 0.000 0.303 72 V C -2.128 173.901 176.094 -0.109 0.000 1.238 72 V CA -0.539 61.695 62.300 -0.109 0.000 1.008 72 V CB 1.879 33.648 31.823 -0.091 0.000 1.064 72 V HN 0.690 nan 8.190 nan 0.000 0.434 73 E N 1.958 122.132 120.200 -0.043 0.000 2.451 73 E HA 0.551 4.901 4.350 0.000 0.000 0.295 73 E C -0.676 175.929 176.600 0.008 0.000 0.966 73 E CA -0.953 55.439 56.400 -0.012 0.000 0.808 73 E CB 2.012 31.732 29.700 0.034 0.000 1.242 73 E HN 1.695 nan 8.360 nan 0.000 0.412 74 V N 0.230 120.154 119.914 0.017 0.000 3.432 74 V HA 0.433 4.553 4.120 0.000 0.000 0.304 74 V C -0.006 176.107 176.094 0.032 0.000 1.107 74 V CA -0.276 62.043 62.300 0.032 0.000 1.153 74 V CB 0.950 32.798 31.823 0.042 0.000 1.072 74 V HN 0.710 nan 8.190 nan 0.000 0.485 75 K N 1.382 121.804 120.400 0.037 0.000 2.376 75 K HA 0.419 4.739 4.320 0.000 0.000 0.257 75 K C -0.455 176.171 176.600 0.043 0.000 0.939 75 K CA -0.278 56.030 56.287 0.035 0.000 0.809 75 K CB 1.819 34.336 32.500 0.029 0.000 1.121 75 K HN 0.887 nan 8.250 nan 0.000 0.425 76 S N 3.115 118.837 115.700 0.036 0.000 2.962 76 S HA 0.065 4.535 4.470 0.000 0.000 0.320 76 S C 0.099 174.717 174.600 0.031 0.000 1.186 76 S CA -0.051 58.171 58.200 0.036 0.000 1.180 76 S CB -0.370 62.845 63.200 0.025 0.000 1.491 76 S HN 0.273 nan 8.310 nan 0.000 0.556 77 R N 2.896 123.422 120.500 0.044 0.000 2.255 77 R HA 0.301 4.641 4.340 0.000 0.000 0.326 77 R C -0.383 175.907 176.300 -0.016 0.000 0.986 77 R CA -0.516 55.599 56.100 0.026 0.000 0.847 77 R CB 0.442 30.776 30.300 0.056 0.000 1.111 77 R HN 0.182 nan 8.270 nan 0.000 0.452 78 R N 4.648 125.120 120.500 -0.046 0.000 2.230 78 R HA 0.369 4.709 4.340 0.000 0.000 0.337 78 R C -1.404 174.815 176.300 -0.136 0.000 1.063 78 R CA -0.377 55.669 56.100 -0.089 0.000 0.935 78 R CB 0.363 30.628 30.300 -0.058 0.000 1.121 78 R HN 0.450 nan 8.270 nan 0.000 0.486 79 V N 1.366 121.129 119.914 -0.251 0.000 2.876 79 V HA 0.449 4.569 4.120 0.000 0.000 0.312 79 V C 0.888 176.795 176.094 -0.312 0.000 1.085 79 V CA -0.652 61.486 62.300 -0.270 0.000 0.945 79 V CB 1.957 33.591 31.823 -0.315 0.000 1.017 79 V HN 0.868 nan 8.190 nan 0.000 0.428 80 G N 2.277 110.957 108.800 -0.200 0.000 2.390 80 G HA2 0.050 4.010 3.960 0.000 0.000 0.299 80 G HA3 0.050 4.010 3.960 0.000 0.000 0.299 80 G C 1.314 176.128 174.900 -0.143 0.000 1.002 80 G CA 1.062 46.066 45.100 -0.160 0.000 0.979 80 G HN 2.479 nan 8.290 nan 0.000 0.513 81 G N -1.719 107.008 108.800 -0.122 0.000 2.228 81 G HA2 -0.028 3.932 3.960 0.000 0.000 0.270 81 G HA3 -0.028 3.932 3.960 0.000 0.000 0.270 81 G C 0.718 175.560 174.900 -0.098 0.000 0.976 81 G CA 1.565 46.611 45.100 -0.089 0.000 0.636 81 G HN 2.484 nan 8.290 nan 0.000 0.542 82 S N 0.395 115.997 115.700 -0.163 0.000 2.566 82 S HA 0.610 5.080 4.470 0.000 0.000 0.324 82 S C 0.007 174.472 174.600 -0.225 0.000 1.081 82 S CA 0.511 58.622 58.200 -0.148 0.000 1.105 82 S CB 1.527 64.657 63.200 -0.117 0.000 0.981 82 S HN 1.495 nan 8.310 nan 0.000 0.464 83 T N 2.636 117.138 114.554 -0.086 0.000 2.867 83 T HA 0.227 4.577 4.350 0.000 0.000 0.297 83 T C -0.294 174.466 174.700 0.100 0.000 0.989 83 T CA -0.179 61.897 62.100 -0.040 0.000 1.159 83 T CB -0.392 68.480 68.868 0.006 0.000 0.928 83 T HN 0.673 nan 8.240 nan 0.000 0.538 84 Y N 1.531 121.796 120.300 -0.058 0.000 2.376 84 Y HA 0.329 4.879 4.550 0.000 0.000 0.325 84 Y C 1.098 176.974 175.900 -0.040 0.000 1.199 84 Y CA -1.492 56.553 58.100 -0.091 0.000 1.206 84 Y CB 1.675 40.015 38.460 -0.199 0.000 1.229 84 Y HN 0.472 nan 8.280 nan 0.000 0.480 85 Q N 2.561 122.437 119.800 0.127 0.000 2.773 85 Q HA 0.212 4.552 4.340 0.000 0.000 0.373 85 Q C -1.038 175.009 176.000 0.079 0.000 0.940 85 Q CA -0.348 55.509 55.803 0.090 0.000 1.015 85 Q CB 1.044 29.834 28.738 0.087 0.000 1.349 85 Q HN 0.399 nan 8.270 nan 0.000 0.413 86 V N 4.139 124.090 119.914 0.062 0.000 2.521 86 V HA 0.142 4.262 4.120 0.000 0.000 0.286 86 V C -1.728 174.402 176.094 0.060 0.000 1.034 86 V CA -0.817 61.523 62.300 0.068 0.000 1.045 86 V CB 0.610 32.465 31.823 0.054 0.000 0.974 86 V HN 0.331 nan 8.190 nan 0.000 0.480 87 P HA 0.400 nan 4.420 nan 0.000 0.277 87 P C -0.892 176.468 177.300 0.100 0.000 1.240 87 P CA -0.107 63.038 63.100 0.073 0.000 0.798 87 P CB 2.171 33.921 31.700 0.083 0.000 0.979 88 V N 1.283 121.222 119.914 0.042 0.000 3.077 88 V HA 0.182 4.302 4.120 0.000 0.000 0.299 88 V C -1.152 174.889 176.094 -0.088 0.000 1.276 88 V CA -0.782 61.497 62.300 -0.035 0.000 0.993 88 V CB 2.377 34.172 31.823 -0.046 0.000 1.076 88 V HN 0.378 nan 8.190 nan 0.000 0.434 89 E N 2.828 122.922 120.200 -0.176 0.000 2.299 89 E HA 0.329 4.679 4.350 0.000 0.000 0.272 89 E C 0.144 176.691 176.600 -0.088 0.000 1.043 89 E CA 0.315 56.635 56.400 -0.133 0.000 0.895 89 E CB 1.163 30.761 29.700 -0.170 0.000 1.011 89 E HN 0.825 nan 8.360 nan 0.000 0.432 90 V N 2.047 121.925 119.914 -0.059 0.000 3.432 90 V HA 0.201 4.321 4.120 0.000 0.000 0.304 90 V C 0.484 176.551 176.094 -0.046 0.000 1.107 90 V CA -0.536 61.739 62.300 -0.043 0.000 1.153 90 V CB 0.827 32.631 31.823 -0.032 0.000 1.072 90 V HN 0.494 nan 8.190 nan 0.000 0.485 91 R N 3.153 123.629 120.500 -0.039 0.000 2.577 91 R HA 0.431 4.771 4.340 0.000 0.000 0.269 91 R C -1.367 174.910 176.300 -0.038 0.000 1.084 91 R CA -1.371 54.706 56.100 -0.037 0.000 1.163 91 R CB -0.044 30.239 30.300 -0.030 0.000 1.100 91 R HN 0.672 nan 8.270 nan 0.000 0.547 92 P HA -0.183 nan 4.420 nan 0.000 0.210 92 P C 1.023 178.302 177.300 -0.034 0.000 1.189 92 P CA 1.810 64.892 63.100 -0.031 0.000 0.920 92 P CB -0.149 31.538 31.700 -0.022 0.000 0.782 93 V N -1.540 118.357 119.914 -0.028 0.000 2.660 93 V HA -0.221 3.899 4.120 0.000 0.000 0.257 93 V C 2.778 178.844 176.094 -0.046 0.000 1.088 93 V CA 1.653 63.937 62.300 -0.028 0.000 1.106 93 V CB -1.671 30.141 31.823 -0.020 0.000 0.686 93 V HN 0.001 nan 8.190 nan 0.000 0.481 94 R N 0.391 120.858 120.500 -0.056 0.000 2.064 94 R HA -0.091 4.249 4.340 0.000 0.000 0.228 94 R C 2.690 178.910 176.300 -0.133 0.000 1.144 94 R CA 1.832 57.882 56.100 -0.083 0.000 0.932 94 R CB -0.292 29.969 30.300 -0.065 0.000 0.833 94 R HN 0.457 nan 8.270 nan 0.000 0.429 95 R N 0.456 120.885 120.500 -0.119 0.000 2.206 95 R HA -0.252 4.088 4.340 0.000 0.000 0.240 95 R C 2.065 178.258 176.300 -0.180 0.000 1.117 95 R CA 2.668 58.679 56.100 -0.148 0.000 0.915 95 R CB -0.810 29.440 30.300 -0.084 0.000 0.888 95 R HN 0.379 nan 8.270 nan 0.000 0.432 96 N N 0.317 118.951 118.700 -0.111 0.000 2.000 96 N HA -0.215 4.525 4.740 0.000 0.000 0.198 96 N C 1.770 177.223 175.510 -0.095 0.000 1.057 96 N CA 1.713 54.712 53.050 -0.084 0.000 0.858 96 N CB -0.755 37.718 38.487 -0.023 0.000 1.057 96 N HN 0.320 nan 8.380 nan 0.000 0.423 97 A N 1.090 123.866 122.820 -0.073 0.000 1.903 97 A HA -0.194 4.126 4.320 0.000 0.000 0.219 97 A C 2.278 179.755 177.584 -0.178 0.000 1.191 97 A CA 1.471 53.463 52.037 -0.074 0.000 0.638 97 A CB -1.160 17.803 19.000 -0.061 0.000 0.823 97 A HN 0.324 nan 8.150 nan 0.000 0.451 98 L N -1.086 119.961 121.223 -0.294 0.000 1.990 98 L HA -0.278 4.062 4.340 0.000 0.000 0.213 98 L C 3.126 179.519 176.870 -0.796 0.000 1.072 98 L CA 1.427 55.922 54.840 -0.575 0.000 0.755 98 L CB -0.621 41.014 42.059 -0.706 0.000 0.889 98 L HN 0.507 nan 8.230 nan 0.000 0.432 99 A N -0.155 122.305 122.820 -0.601 0.000 1.869 99 A HA -0.353 3.967 4.320 0.000 0.000 0.218 99 A C 2.211 179.688 177.584 -0.179 0.000 1.203 99 A CA 2.563 54.366 52.037 -0.391 0.000 0.638 99 A CB -0.739 18.137 19.000 -0.207 0.000 0.831 99 A HN 0.447 nan 8.150 nan 0.000 0.450 100 M N -1.428 118.127 119.600 -0.076 0.000 2.113 100 M HA -0.272 4.208 4.480 0.000 0.000 0.255 100 M C 2.399 178.639 176.300 -0.100 0.000 1.073 100 M CA 2.395 57.707 55.300 0.021 0.000 1.091 100 M CB -0.496 32.148 32.600 0.073 0.000 1.309 100 M HN 0.584 nan 8.290 nan 0.000 0.407 101 R N 0.177 120.592 120.500 -0.141 0.000 2.127 101 R HA -0.222 4.118 4.340 0.000 0.000 0.228 101 R C 2.016 178.380 176.300 0.107 0.000 1.125 101 R CA 2.576 58.638 56.100 -0.062 0.000 0.904 101 R CB -0.512 29.749 30.300 -0.065 0.000 0.831 101 R HN 0.412 nan 8.270 nan 0.000 0.431 102 W N 0.778 122.067 121.300 -0.017 0.000 2.290 102 W HA -0.217 4.443 4.660 0.000 0.000 0.311 102 W C 2.223 178.739 176.519 -0.004 0.000 1.238 102 W CA 0.719 58.060 57.345 -0.006 0.000 1.255 102 W CB -1.161 28.304 29.460 0.008 0.000 1.145 102 W HN 0.259 nan 8.180 nan 0.000 0.506 103 I N -0.246 120.460 120.570 0.226 0.000 2.099 103 I HA -0.329 3.841 4.170 0.000 0.000 0.239 103 I C 2.278 178.452 176.117 0.095 0.000 1.066 103 I CA 1.659 63.051 61.300 0.154 0.000 1.324 103 I CB -1.170 36.930 38.000 0.166 0.000 1.037 103 I HN -0.273 nan 8.210 nan 0.000 0.401 104 V N 0.465 120.387 119.914 0.013 0.000 2.453 104 V HA -0.307 3.813 4.120 0.000 0.000 0.252 104 V C 2.362 178.457 176.094 0.002 0.000 1.068 104 V CA 1.964 64.235 62.300 -0.049 0.000 1.070 104 V CB -0.742 30.970 31.823 -0.185 0.000 0.664 104 V HN 0.410 nan 8.190 nan 0.000 0.461 105 E N 0.136 120.358 120.200 0.037 0.000 2.077 105 E HA -0.169 4.181 4.350 0.000 0.000 0.193 105 E C 2.270 178.891 176.600 0.035 0.000 0.989 105 E CA 1.486 57.910 56.400 0.040 0.000 0.800 105 E CB -0.398 29.343 29.700 0.068 0.000 0.746 105 E HN 0.610 nan 8.360 nan 0.000 0.452 106 A N 0.522 123.372 122.820 0.050 0.000 1.929 106 A HA 0.029 4.350 4.320 0.000 0.000 0.216 106 A C 2.280 179.887 177.584 0.038 0.000 1.176 106 A CA 1.393 53.454 52.037 0.040 0.000 0.628 106 A CB -0.619 18.412 19.000 0.051 0.000 0.816 106 A HN 0.314 nan 8.150 nan 0.000 0.444 107 A N -0.154 122.693 122.820 0.046 0.000 1.851 107 A HA -0.195 4.125 4.320 0.000 0.000 0.216 107 A C 2.261 179.863 177.584 0.030 0.000 1.195 107 A CA 1.635 53.700 52.037 0.046 0.000 0.622 107 A CB -0.641 18.396 19.000 0.061 0.000 0.831 107 A HN 0.387 nan 8.150 nan 0.000 0.444 108 R N -0.622 119.889 120.500 0.019 0.000 2.133 108 R HA -0.107 4.234 4.340 0.000 0.000 0.247 108 R C -0.142 176.165 176.300 0.013 0.000 1.151 108 R CA 1.211 57.318 56.100 0.011 0.000 0.971 108 R CB -0.123 30.178 30.300 0.002 0.000 0.866 108 R HN 0.144 nan 8.270 nan 0.000 0.447 109 K N 0.304 120.713 120.400 0.014 0.000 2.473 109 K HA 0.211 4.531 4.320 0.000 0.000 0.246 109 K C 0.161 176.769 176.600 0.014 0.000 1.011 109 K CA -0.133 56.161 56.287 0.012 0.000 0.984 109 K CB 1.305 33.810 32.500 0.008 0.000 1.250 109 K HN 0.068 nan 8.250 nan 0.000 0.454 110 R N -0.335 120.173 120.500 0.014 0.000 2.773 110 R HA 0.126 4.466 4.340 0.000 0.000 0.196 110 R C 0.174 176.481 176.300 0.012 0.000 0.938 110 R CA 0.546 56.655 56.100 0.015 0.000 1.265 110 R CB 0.945 31.257 30.300 0.020 0.000 1.668 110 R HN 0.714 nan 8.270 nan 0.000 0.583 111 G N 1.820 110.628 108.800 0.012 0.000 2.392 111 G HA2 -0.181 3.779 3.960 0.000 0.000 0.215 111 G HA3 -0.181 3.779 3.960 0.000 0.000 0.215 111 G C -0.532 174.375 174.900 0.012 0.000 1.097 111 G CA 0.256 45.362 45.100 0.010 0.000 0.840 111 G HN 0.271 nan 8.290 nan 0.000 0.492 112 D N -1.012 119.397 120.400 0.014 0.000 2.871 112 D HA 0.427 5.067 4.640 0.000 0.000 0.223 112 D C 1.656 177.964 176.300 0.014 0.000 1.225 112 D CA -0.107 53.901 54.000 0.015 0.000 1.188 112 D CB 0.841 41.651 40.800 0.018 0.000 1.105 112 D HN 0.222 nan 8.370 nan 0.000 0.444 113 K N -0.274 120.135 120.400 0.016 0.000 2.401 113 K HA 0.240 4.560 4.320 0.000 0.000 0.230 113 K C 0.248 176.858 176.600 0.016 0.000 1.183 113 K CA -0.083 56.213 56.287 0.015 0.000 0.798 113 K CB 0.288 32.797 32.500 0.015 0.000 1.455 113 K HN -0.012 nan 8.250 nan 0.000 0.430 114 S N 1.017 116.728 115.700 0.019 0.000 2.501 114 S HA 0.182 4.652 4.470 0.000 0.000 0.301 114 S C 0.530 175.145 174.600 0.025 0.000 1.096 114 S CA -0.490 57.723 58.200 0.021 0.000 1.063 114 S CB 1.635 64.849 63.200 0.023 0.000 1.042 114 S HN 0.130 nan 8.310 nan 0.000 0.494 115 M N 3.069 122.683 119.600 0.024 0.000 2.089 115 M HA -0.151 4.329 4.480 0.000 0.000 0.257 115 M C 2.235 178.558 176.300 0.038 0.000 1.071 115 M CA 1.984 57.301 55.300 0.028 0.000 1.096 115 M CB -1.424 31.189 32.600 0.022 0.000 1.330 115 M HN 0.908 nan 8.290 nan 0.000 0.403 116 A N -0.618 122.225 122.820 0.038 0.000 1.927 116 A HA -0.245 4.075 4.320 0.000 0.000 0.220 116 A C 2.332 179.944 177.584 0.048 0.000 1.185 116 A CA 2.197 54.262 52.037 0.047 0.000 0.639 116 A CB -1.184 17.843 19.000 0.045 0.000 0.820 116 A HN 0.561 nan 8.150 nan 0.000 0.451 117 L N -0.856 120.390 121.223 0.040 0.000 2.044 117 L HA -0.141 4.199 4.340 0.000 0.000 0.205 117 L C 2.789 179.682 176.870 0.039 0.000 1.075 117 L CA 1.403 56.266 54.840 0.037 0.000 0.747 117 L CB -0.302 41.775 42.059 0.030 0.000 0.903 117 L HN 0.361 nan 8.230 nan 0.000 0.435 118 R N -0.457 120.065 120.500 0.037 0.000 2.103 118 R HA -0.230 4.110 4.340 0.000 0.000 0.242 118 R C 2.144 178.474 176.300 0.051 0.000 1.142 118 R CA 1.726 57.848 56.100 0.038 0.000 0.960 118 R CB -0.923 29.397 30.300 0.033 0.000 0.858 118 R HN 0.320 nan 8.270 nan 0.000 0.439 119 L N 1.149 122.410 121.223 0.063 0.000 1.970 119 L HA -0.126 4.214 4.340 0.000 0.000 0.212 119 L C 2.403 179.324 176.870 0.085 0.000 1.071 119 L CA 2.180 57.075 54.840 0.092 0.000 0.751 119 L CB -0.971 41.158 42.059 0.117 0.000 0.889 119 L HN 0.152 nan 8.230 nan 0.000 0.432 120 A N -0.204 122.657 122.820 0.068 0.000 1.927 120 A HA -0.335 3.985 4.320 0.000 0.000 0.220 120 A C 2.060 179.671 177.584 0.044 0.000 1.185 120 A CA 2.520 54.588 52.037 0.052 0.000 0.639 120 A CB -1.314 17.712 19.000 0.043 0.000 0.820 120 A HN 0.794 nan 8.150 nan 0.000 0.451 121 N N -0.893 117.831 118.700 0.041 0.000 2.058 121 N HA -0.190 4.550 4.740 0.000 0.000 0.191 121 N C 1.894 177.426 175.510 0.036 0.000 1.037 121 N CA 1.322 54.392 53.050 0.033 0.000 0.848 121 N CB -0.228 38.277 38.487 0.030 0.000 1.021 121 N HN 0.607 nan 8.380 nan 0.000 0.422 122 E N 1.751 121.978 120.200 0.046 0.000 2.085 122 E HA -0.126 4.224 4.350 0.000 0.000 0.194 122 E C 1.903 178.535 176.600 0.053 0.000 0.994 122 E CA 0.982 57.413 56.400 0.051 0.000 0.801 122 E CB -0.353 29.386 29.700 0.064 0.000 0.743 122 E HN 0.308 nan 8.360 nan 0.000 0.453 123 L N 0.379 121.640 121.223 0.064 0.000 2.051 123 L HA -0.270 4.070 4.340 0.000 0.000 0.214 123 L C 2.509 179.392 176.870 0.021 0.000 1.076 123 L CA 1.694 56.566 54.840 0.052 0.000 0.758 123 L CB -0.635 41.457 42.059 0.054 0.000 0.890 123 L HN 0.156 nan 8.230 nan 0.000 0.433 124 S N -0.484 115.229 115.700 0.021 0.000 2.345 124 S HA -0.165 4.305 4.470 0.000 0.000 0.220 124 S C 1.513 176.118 174.600 0.008 0.000 1.031 124 S CA 1.224 59.429 58.200 0.010 0.000 0.996 124 S CB -0.562 62.646 63.200 0.012 0.000 0.882 124 S HN 0.381 nan 8.310 nan 0.000 0.445 125 D N 2.400 122.809 120.400 0.015 0.000 2.239 125 D HA -0.051 4.589 4.640 0.000 0.000 0.202 125 D C 1.940 178.247 176.300 0.012 0.000 0.993 125 D CA 1.261 55.269 54.000 0.013 0.000 0.874 125 D CB -0.466 40.346 40.800 0.019 0.000 0.922 125 D HN 0.490 nan 8.370 nan 0.000 0.464 126 A N 0.859 123.688 122.820 0.014 0.000 1.855 126 A HA 0.145 4.465 4.320 0.000 0.000 0.213 126 A C 2.294 179.873 177.584 -0.009 0.000 1.195 126 A CA 1.638 53.681 52.037 0.010 0.000 0.610 126 A CB -0.888 18.122 19.000 0.016 0.000 0.837 126 A HN 0.205 nan 8.150 nan 0.000 0.444 127 A N 0.513 123.322 122.820 -0.020 0.000 2.084 127 A HA -0.156 4.165 4.320 0.000 0.000 0.221 127 A C 1.638 179.210 177.584 -0.021 0.000 1.161 127 A CA 1.695 53.714 52.037 -0.030 0.000 0.653 127 A CB -0.471 18.509 19.000 -0.034 0.000 0.802 127 A HN 0.726 nan 8.150 nan 0.000 0.457 128 E N -0.640 119.552 120.200 -0.012 0.000 2.603 128 E HA 0.161 4.511 4.350 0.000 0.000 0.211 128 E C -0.853 175.742 176.600 -0.009 0.000 0.995 128 E CA -0.292 56.102 56.400 -0.010 0.000 0.990 128 E CB -0.519 29.177 29.700 -0.007 0.000 1.036 128 E HN 0.461 nan 8.360 nan 0.000 0.475 129 N N 1.866 120.561 118.700 -0.009 0.000 2.568 129 N HA -0.168 4.572 4.740 0.000 0.000 0.285 129 N C -0.153 175.354 175.510 -0.004 0.000 1.602 129 N CA 1.030 54.075 53.050 -0.008 0.000 1.043 129 N CB -0.286 38.191 38.487 -0.015 0.000 0.920 129 N HN 0.259 nan 8.380 nan 0.000 0.467 130 K N 0.311 120.712 120.400 0.001 0.000 2.977 130 K HA 0.108 4.428 4.320 0.000 0.000 0.272 130 K C 0.814 177.418 176.600 0.007 0.000 2.836 130 K CA 0.640 56.928 56.287 0.002 0.000 1.566 130 K CB -0.601 31.901 32.500 0.003 0.000 3.066 130 K HN 0.536 nan 8.250 nan 0.000 0.372 131 G N 1.601 110.409 108.800 0.013 0.000 2.760 131 G HA2 -0.017 3.943 3.960 0.000 0.000 0.236 131 G HA3 -0.017 3.943 3.960 0.000 0.000 0.236 131 G C 1.129 176.042 174.900 0.020 0.000 1.243 131 G CA 1.019 46.130 45.100 0.019 0.000 0.850 131 G HN 0.488 nan 8.290 nan 0.000 0.595 132 T N -0.975 113.590 114.554 0.019 0.000 2.803 132 T HA -0.115 4.235 4.350 0.000 0.000 0.269 132 T C 2.543 177.261 174.700 0.029 0.000 1.052 132 T CA 1.861 63.968 62.100 0.011 0.000 1.136 132 T CB -0.438 68.433 68.868 0.005 0.000 0.864 132 T HN 0.936 nan 8.240 nan 0.000 0.467 133 A N 2.507 125.365 122.820 0.063 0.000 1.852 133 A HA -0.122 4.198 4.320 0.000 0.000 0.217 133 A C 2.776 180.441 177.584 0.135 0.000 1.215 133 A CA 2.994 55.103 52.037 0.120 0.000 0.641 133 A CB -1.474 17.597 19.000 0.118 0.000 0.838 133 A HN 0.839 nan 8.150 nan 0.000 0.450 134 V N -1.177 118.793 119.914 0.093 0.000 2.594 134 V HA -0.244 3.876 4.120 0.000 0.000 0.253 134 V C 2.280 178.401 176.094 0.046 0.000 1.069 134 V CA 2.504 64.852 62.300 0.080 0.000 1.082 134 V CB -1.082 30.761 31.823 0.034 0.000 0.680 134 V HN 0.638 nan 8.190 nan 0.000 0.469 135 K N 1.125 121.536 120.400 0.019 0.000 1.973 135 K HA -0.204 4.116 4.320 0.000 0.000 0.212 135 K C 2.306 178.875 176.600 -0.051 0.000 1.047 135 K CA 1.922 58.199 56.287 -0.015 0.000 0.937 135 K CB -0.268 32.221 32.500 -0.019 0.000 0.721 135 K HN 0.383 nan 8.250 nan 0.000 0.440 136 K N 0.355 120.701 120.400 -0.089 0.000 2.362 136 K HA -0.157 4.163 4.320 0.000 0.000 0.202 136 K C 2.224 178.588 176.600 -0.393 0.000 1.045 136 K CA 0.988 57.129 56.287 -0.243 0.000 0.936 136 K CB -0.002 32.322 32.500 -0.293 0.000 0.747 136 K HN 0.130 nan 8.250 nan 0.000 0.467 137 R N 0.973 121.399 120.500 -0.123 0.000 2.066 137 R HA -0.066 4.274 4.340 0.000 0.000 0.224 137 R C 1.801 178.224 176.300 0.204 0.000 1.122 137 R CA 1.255 57.414 56.100 0.099 0.000 0.974 137 R CB -0.102 30.475 30.300 0.461 0.000 0.871 137 R HN 0.103 nan 8.270 nan 0.000 0.435 138 E N 1.441 121.686 120.200 0.075 0.000 2.051 138 E HA -0.177 4.173 4.350 0.000 0.000 0.192 138 E C 1.270 177.948 176.600 0.130 0.000 0.991 138 E CA 1.502 57.919 56.400 0.030 0.000 0.799 138 E CB -0.204 29.462 29.700 -0.057 0.000 0.748 138 E HN 0.269 nan 8.360 nan 0.000 0.449 139 D N 0.431 120.845 120.400 0.023 0.000 2.204 139 D HA -0.205 4.435 4.640 0.000 0.000 0.189 139 D C 2.146 178.460 176.300 0.023 0.000 1.006 139 D CA 1.872 55.868 54.000 -0.007 0.000 0.855 139 D CB -0.684 40.067 40.800 -0.081 0.000 0.946 139 D HN 0.115 nan 8.370 nan 0.000 0.448 140 V N 0.953 120.867 119.914 0.000 0.000 2.278 140 V HA -0.317 3.803 4.120 0.000 0.000 0.251 140 V C 2.189 178.285 176.094 0.004 0.000 1.062 140 V CA 2.221 64.506 62.300 -0.025 0.000 1.038 140 V CB -0.898 30.888 31.823 -0.061 0.000 0.646 140 V HN 0.263 nan 8.190 nan 0.000 0.447 141 H N 0.009 119.090 119.070 0.017 0.000 2.352 141 H HA -0.154 4.402 4.556 0.000 0.000 0.299 141 H C 2.416 177.752 175.328 0.014 0.000 1.097 141 H CA 2.015 58.080 56.048 0.028 0.000 1.311 141 H CB -0.360 29.421 29.762 0.032 0.000 1.377 141 H HN 0.369 nan 8.280 nan 0.000 0.504 142 R N 0.366 120.947 120.500 0.136 0.000 2.081 142 R HA -0.190 4.150 4.340 0.000 0.000 0.235 142 R C 2.071 178.394 176.300 0.040 0.000 1.131 142 R CA 1.805 57.944 56.100 0.065 0.000 0.960 142 R CB -0.263 30.059 30.300 0.037 0.000 0.856 142 R HN 0.280 nan 8.270 nan 0.000 0.436 143 M N 1.347 120.965 119.600 0.029 0.000 2.084 143 M HA -0.052 4.428 4.480 0.000 0.000 0.259 143 M C 1.074 177.389 176.300 0.024 0.000 1.072 143 M CA 1.919 57.230 55.300 0.017 0.000 1.107 143 M CB -0.457 32.145 32.600 0.004 0.000 1.299 143 M HN 0.275 nan 8.290 nan 0.000 0.413 144 A N -0.503 122.330 122.820 0.021 0.000 2.281 144 A HA 0.323 4.643 4.320 0.000 0.000 0.271 144 A C 1.007 178.611 177.584 0.033 0.000 1.196 144 A CA 0.548 52.601 52.037 0.026 0.000 0.807 144 A CB -0.161 18.844 19.000 0.009 0.000 1.138 144 A HN 0.729 nan 8.150 nan 0.000 0.506 145 E N -2.595 117.624 120.200 0.032 0.000 4.429 145 E HA -0.340 4.010 4.350 0.000 0.000 0.185 145 E C 1.220 177.820 176.600 -0.001 0.000 1.272 145 E CA 3.988 60.401 56.400 0.022 0.000 2.340 145 E CB -1.944 27.779 29.700 0.039 0.000 1.837 145 E HN 1.620 nan 8.360 nan 0.000 0.389 146 A N 0.266 123.089 122.820 0.004 0.000 2.172 146 A HA -0.022 4.298 4.320 0.000 0.000 0.216 146 A C 1.840 179.412 177.584 -0.020 0.000 1.154 146 A CA 1.613 53.643 52.037 -0.011 0.000 0.701 146 A CB -0.399 18.601 19.000 -0.000 0.000 0.789 146 A HN 0.448 nan 8.150 nan 0.000 0.465 147 N N -1.426 117.275 118.700 0.002 0.000 2.257 147 N HA 0.028 4.768 4.740 0.000 0.000 0.200 147 N C 1.230 176.757 175.510 0.028 0.000 1.163 147 N CA 0.235 53.303 53.050 0.030 0.000 0.891 147 N CB 0.163 38.694 38.487 0.072 0.000 1.067 147 N HN 0.466 nan 8.380 nan 0.000 0.497 148 K N 1.641 122.043 120.400 0.003 0.000 2.520 148 K HA 0.000 4.320 4.320 0.000 0.000 0.197 148 K C 1.703 178.261 176.600 -0.069 0.000 1.044 148 K CA 0.717 56.994 56.287 -0.018 0.000 0.938 148 K CB 0.056 32.546 32.500 -0.018 0.000 0.767 148 K HN 0.102 nan 8.250 nan 0.000 0.481 149 A N 0.159 122.901 122.820 -0.130 0.000 1.986 149 A HA -0.186 4.134 4.320 0.000 0.000 0.220 149 A C 1.731 179.151 177.584 -0.274 0.000 1.171 149 A CA 1.411 53.297 52.037 -0.251 0.000 0.640 149 A CB -0.649 18.111 19.000 -0.400 0.000 0.811 149 A HN 0.412 nan 8.150 nan 0.000 0.451 150 F N -0.918 119.003 119.950 -0.048 0.000 2.512 150 F HA 0.375 4.902 4.527 0.000 0.000 0.296 150 F C 1.556 177.414 175.800 0.095 0.000 1.110 150 F CA 0.496 58.505 58.000 0.015 0.000 1.446 150 F CB -0.151 38.840 39.000 -0.016 0.000 1.092 150 F HN 0.459 nan 8.300 nan 0.000 0.554 151 A N 0.680 123.541 122.820 0.069 0.000 6.641 151 A HA -0.298 4.022 4.320 0.000 0.000 0.244 151 A C 0.888 178.225 177.584 -0.411 0.000 2.164 151 A CA 1.069 52.958 52.037 -0.246 0.000 0.704 151 A CB -1.242 17.619 19.000 -0.230 0.000 0.982 151 A HN 0.599 nan 8.150 nan 0.000 0.376 152 H N -0.835 118.053 119.070 -0.304 0.000 2.592 152 H HA 0.312 4.868 4.556 0.000 0.000 0.265 152 H C 0.964 175.756 175.328 -0.894 0.000 0.955 152 H CA 0.879 56.548 56.048 -0.632 0.000 1.175 152 H CB -0.672 28.917 29.762 -0.289 0.000 1.433 152 H HN 1.278 nan 8.280 nan 0.000 0.537 153 Y N 0.000 120.323 120.300 0.038 0.000 2.660 153 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 153 Y CA 0.000 58.130 58.100 0.050 0.000 1.940 153 Y CB 0.000 38.482 38.460 0.037 0.000 1.050 153 Y HN 0.000 nan 8.280 nan 0.000 0.758