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 2zl3_1_C DATA FIRST_RESID 20 DATA SEQUENCE DIYSRLLKDR IVLLSGEIND SVASSIVAQL LFLEAEDPEK DIGLYINSPG DATA SEQUENCE GVITSGLSIY DTMNFIRPDV STICIGQAAA MGAFLLSCGA KGKRFSLPHS DATA SEQUENCE RIMIHQPLGG AQGQASDIEI ISNEILRLKG LMNSILAQNS GQSLEQIAKD DATA SEQUENCE TDRDFYMSAK EAKEYGLIDK VLQ 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 20 D HA 0.000 nan 4.640 nan 0.000 0.175 20 D C 0.000 176.262 176.300 -0.064 0.000 2.045 20 D CA 0.000 53.984 54.000 -0.027 0.000 0.868 20 D CB 0.000 40.807 40.800 0.011 0.000 0.688 21 I N -0.549 119.927 120.570 -0.156 0.000 2.233 21 I HA -0.049 4.121 4.170 -0.000 0.000 0.243 21 I C 1.618 177.609 176.117 -0.210 0.000 1.093 21 I CA 1.281 62.439 61.300 -0.238 0.000 1.380 21 I CB -0.471 37.300 38.000 -0.382 0.000 1.067 21 I HN 0.501 nan 8.210 nan 0.000 0.413 22 Y N -0.073 120.207 120.300 -0.033 0.000 2.145 22 Y HA -0.199 4.351 4.550 -0.000 0.000 0.286 22 Y C 2.837 178.717 175.900 -0.035 0.000 1.145 22 Y CA 1.659 59.737 58.100 -0.036 0.000 1.148 22 Y CB -1.353 37.089 38.460 -0.031 0.000 0.981 22 Y HN 0.064 nan 8.280 nan 0.000 0.507 23 S N -0.413 115.359 115.700 0.120 0.000 2.442 23 S HA -0.154 4.316 4.470 -0.000 0.000 0.236 23 S C 2.170 176.785 174.600 0.024 0.000 1.007 23 S CA 0.699 58.925 58.200 0.043 0.000 0.965 23 S CB -0.188 63.019 63.200 0.012 0.000 0.773 23 S HN 0.276 nan 8.310 nan 0.000 0.504 24 R N 1.331 121.835 120.500 0.008 0.000 2.090 24 R HA 0.115 4.455 4.340 -0.000 0.000 0.228 24 R C 1.866 178.170 176.300 0.006 0.000 1.110 24 R CA 0.995 57.093 56.100 -0.003 0.000 0.973 24 R CB -0.633 29.649 30.300 -0.030 0.000 0.869 24 R HN 0.414 nan 8.270 nan 0.000 0.440 25 L N 0.563 121.790 121.223 0.005 0.000 2.179 25 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 25 L C 2.380 179.275 176.870 0.041 0.000 1.096 25 L CA 0.239 55.082 54.840 0.005 0.000 0.779 25 L CB -0.399 41.652 42.059 -0.013 0.000 0.922 25 L HN 0.125 nan 8.230 nan 0.000 0.443 26 L N 1.149 122.410 121.223 0.064 0.000 2.079 26 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 26 L C 2.627 179.577 176.870 0.133 0.000 1.081 26 L CA 1.832 56.730 54.840 0.096 0.000 0.752 26 L CB -0.561 41.541 42.059 0.071 0.000 0.896 26 L HN 0.294 nan 8.230 nan 0.000 0.433 27 K N -1.884 118.582 120.400 0.111 0.000 2.362 27 K HA -0.132 4.188 4.320 -0.000 0.000 0.200 27 K C 0.831 177.481 176.600 0.083 0.000 1.046 27 K CA 1.529 57.889 56.287 0.121 0.000 0.952 27 K CB -0.385 32.168 32.500 0.089 0.000 0.753 27 K HN 0.366 nan 8.250 nan 0.000 0.466 28 D N 1.319 121.758 120.400 0.065 0.000 2.325 28 D HA 0.087 4.727 4.640 -0.000 0.000 0.225 28 D C -0.274 176.065 176.300 0.064 0.000 1.096 28 D CA -0.012 54.017 54.000 0.049 0.000 0.844 28 D CB 0.293 41.109 40.800 0.027 0.000 0.925 28 D HN 0.210 nan 8.370 nan 0.000 0.513 29 R N -0.031 120.521 120.500 0.087 0.000 3.776 29 R HA -0.160 4.180 4.340 -0.000 0.000 0.312 29 R C -0.251 176.118 176.300 0.115 0.000 1.181 29 R CA 0.439 56.599 56.100 0.099 0.000 0.836 29 R CB -2.046 28.300 30.300 0.076 0.000 1.324 29 R HN 0.262 nan 8.270 nan 0.000 0.501 30 I N 1.327 121.957 120.570 0.100 0.000 2.330 30 I HA 0.234 4.404 4.170 -0.000 0.000 0.286 30 I C 0.567 176.742 176.117 0.097 0.000 1.025 30 I CA -0.764 60.597 61.300 0.102 0.000 1.197 30 I CB 1.459 39.449 38.000 -0.016 0.000 1.358 30 I HN -0.204 nan 8.210 nan 0.000 0.467 31 V N 6.838 126.839 119.914 0.145 0.000 2.617 31 V HA 0.429 4.549 4.120 -0.000 0.000 0.298 31 V C 0.022 176.193 176.094 0.128 0.000 1.048 31 V CA -0.691 61.682 62.300 0.121 0.000 0.964 31 V CB 1.934 33.831 31.823 0.124 0.000 1.004 31 V HN 0.367 nan 8.190 nan 0.000 0.466 32 L N 4.834 126.103 121.223 0.076 0.000 2.356 32 L HA 0.535 4.875 4.340 -0.000 0.000 0.277 32 L C -0.643 176.247 176.870 0.033 0.000 0.996 32 L CA -0.482 54.399 54.840 0.068 0.000 0.822 32 L CB 1.278 43.360 42.059 0.038 0.000 1.256 32 L HN 0.528 nan 8.230 nan 0.000 0.413 33 L N 2.972 124.235 121.223 0.066 0.000 2.356 33 L HA 0.542 4.882 4.340 -0.000 0.000 0.264 33 L C -0.120 176.773 176.870 0.038 0.000 1.029 33 L CA 0.301 55.166 54.840 0.042 0.000 0.897 33 L CB 1.198 43.295 42.059 0.063 0.000 1.256 33 L HN 0.657 nan 8.230 nan 0.000 0.444 34 S N 3.161 118.864 115.700 0.006 0.000 2.501 34 S HA 0.935 5.405 4.470 -0.000 0.000 0.301 34 S C 0.148 174.749 174.600 0.002 0.000 1.096 34 S CA 0.380 58.588 58.200 0.013 0.000 1.063 34 S CB 1.026 64.232 63.200 0.010 0.000 1.042 34 S HN 1.572 nan 8.310 nan 0.000 0.494 35 G N 3.373 112.181 108.800 0.013 0.000 2.681 35 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.220 35 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.220 35 G C -0.741 174.165 174.900 0.011 0.000 1.353 35 G CA -0.323 44.783 45.100 0.010 0.000 0.872 35 G HN 0.821 nan 8.290 nan 0.000 0.557 36 E N -0.832 119.374 120.200 0.009 0.000 2.392 36 E HA 0.477 4.827 4.350 -0.000 0.000 0.256 36 E C 0.253 176.860 176.600 0.012 0.000 1.145 36 E CA -0.037 56.370 56.400 0.011 0.000 0.929 36 E CB 0.788 30.494 29.700 0.011 0.000 0.998 36 E HN 0.458 nan 8.360 nan 0.000 0.442 37 I N 2.180 122.760 120.570 0.016 0.000 2.404 37 I HA 0.283 4.453 4.170 -0.000 0.000 0.293 37 I C -0.581 175.546 176.117 0.017 0.000 0.992 37 I CA -0.645 60.668 61.300 0.021 0.000 1.149 37 I CB 1.085 39.104 38.000 0.032 0.000 1.315 37 I HN 0.586 nan 8.210 nan 0.000 0.446 38 N N 2.409 121.118 118.700 0.016 0.000 2.927 38 N HA 0.233 4.973 4.740 -0.000 0.000 0.248 38 N C -0.248 175.270 175.510 0.013 0.000 1.443 38 N CA -0.788 52.269 53.050 0.012 0.000 0.870 38 N CB 0.616 39.108 38.487 0.008 0.000 1.444 38 N HN 0.259 nan 8.380 nan 0.000 0.519 39 D N -0.169 120.238 120.400 0.012 0.000 2.170 39 D HA -0.270 4.370 4.640 -0.000 0.000 0.193 39 D C 1.405 177.711 176.300 0.011 0.000 1.004 39 D CA 1.940 55.947 54.000 0.013 0.000 0.860 39 D CB -0.364 40.441 40.800 0.009 0.000 0.931 39 D HN 0.519 nan 8.370 nan 0.000 0.448 40 S N -0.269 115.434 115.700 0.006 0.000 2.365 40 S HA -0.169 4.301 4.470 -0.000 0.000 0.221 40 S C 2.217 176.816 174.600 -0.001 0.000 1.037 40 S CA 1.572 59.772 58.200 0.001 0.000 1.060 40 S CB -0.441 62.758 63.200 -0.003 0.000 0.974 40 S HN 0.096 nan 8.310 nan 0.000 0.427 41 V N 2.261 122.175 119.914 -0.001 0.000 2.295 41 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 41 V C 2.803 178.904 176.094 0.011 0.000 1.049 41 V CA 1.877 64.176 62.300 -0.003 0.000 1.024 41 V CB -1.415 30.407 31.823 -0.001 0.000 0.648 41 V HN 0.631 nan 8.190 nan 0.000 0.447 42 A N -0.483 122.350 122.820 0.022 0.000 1.892 42 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 42 A C 2.474 180.079 177.584 0.036 0.000 1.188 42 A CA 2.568 54.627 52.037 0.036 0.000 0.631 42 A CB -0.834 18.189 19.000 0.039 0.000 0.822 42 A HN 0.518 nan 8.150 nan 0.000 0.447 43 S N -0.787 114.928 115.700 0.026 0.000 2.399 43 S HA -0.117 4.353 4.470 -0.000 0.000 0.231 43 S C 2.293 176.907 174.600 0.024 0.000 1.022 43 S CA 1.333 59.548 58.200 0.026 0.000 0.983 43 S CB -0.286 62.925 63.200 0.017 0.000 0.803 43 S HN 0.728 nan 8.310 nan 0.000 0.480 44 S N 1.211 116.918 115.700 0.012 0.000 2.357 44 S HA -0.033 4.437 4.470 -0.000 0.000 0.221 44 S C 1.841 176.452 174.600 0.018 0.000 1.031 44 S CA 0.731 58.932 58.200 0.001 0.000 0.982 44 S CB -0.318 62.868 63.200 -0.022 0.000 0.853 44 S HN 0.323 nan 8.310 nan 0.000 0.458 45 I N 1.957 122.545 120.570 0.029 0.000 2.163 45 I HA -0.107 4.063 4.170 -0.000 0.000 0.243 45 I C 2.451 178.611 176.117 0.072 0.000 1.085 45 I CA 1.128 62.459 61.300 0.052 0.000 1.347 45 I CB -1.686 36.350 38.000 0.060 0.000 1.044 45 I HN 0.209 nan 8.210 nan 0.000 0.408 46 V N 1.511 121.468 119.914 0.072 0.000 2.407 46 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 46 V C 2.873 179.023 176.094 0.094 0.000 1.055 46 V CA 1.628 63.981 62.300 0.088 0.000 1.049 46 V CB -1.269 30.603 31.823 0.081 0.000 0.662 46 V HN 0.456 nan 8.190 nan 0.000 0.455 47 A N -0.320 122.545 122.820 0.074 0.000 1.908 47 A HA -0.307 4.013 4.320 -0.000 0.000 0.218 47 A C 2.209 179.867 177.584 0.123 0.000 1.181 47 A CA 2.149 54.233 52.037 0.079 0.000 0.627 47 A CB -0.432 18.589 19.000 0.035 0.000 0.818 47 A HN 0.653 nan 8.150 nan 0.000 0.445 48 Q N -0.573 119.294 119.800 0.111 0.000 2.137 48 Q HA 0.119 4.459 4.340 -0.000 0.000 0.198 48 Q C 1.920 178.040 176.000 0.201 0.000 0.960 48 Q CA 0.925 56.831 55.803 0.171 0.000 0.847 48 Q CB -0.226 28.578 28.738 0.110 0.000 0.915 48 Q HN 0.624 nan 8.270 nan 0.000 0.448 49 L N 0.417 121.724 121.223 0.140 0.000 2.362 49 L HA -0.124 4.216 4.340 -0.000 0.000 0.219 49 L C 1.933 178.860 176.870 0.095 0.000 1.134 49 L CA 0.704 55.613 54.840 0.115 0.000 0.807 49 L CB -0.135 41.988 42.059 0.107 0.000 0.927 49 L HN 0.293 nan 8.230 nan 0.000 0.447 50 L N -2.185 119.110 121.223 0.119 0.000 2.200 50 L HA -0.088 4.252 4.340 -0.000 0.000 0.200 50 L C 2.384 179.306 176.870 0.086 0.000 1.072 50 L CA 0.490 55.381 54.840 0.085 0.000 0.787 50 L CB -0.443 41.680 42.059 0.107 0.000 0.957 50 L HN 0.112 nan 8.230 nan 0.000 0.459 51 F N 1.568 121.529 119.950 0.018 0.000 2.025 51 F HA -0.284 4.243 4.527 0.000 0.000 0.297 51 F C 2.256 178.062 175.800 0.010 0.000 1.132 51 F CA 1.806 59.815 58.000 0.015 0.000 1.191 51 F CB -0.451 38.561 39.000 0.020 0.000 0.963 51 F HN -0.141 nan 8.300 nan 0.000 0.481 52 L N 0.298 121.507 121.223 -0.024 0.000 2.129 52 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 52 L C 2.324 179.102 176.870 -0.154 0.000 1.087 52 L CA 1.976 56.739 54.840 -0.128 0.000 0.757 52 L CB -1.067 41.033 42.059 0.069 0.000 0.896 52 L HN 0.429 nan 8.230 nan 0.000 0.434 53 E N 0.307 120.447 120.200 -0.101 0.000 2.511 53 E HA -0.058 4.292 4.350 -0.000 0.000 0.196 53 E C 1.807 178.322 176.600 -0.142 0.000 1.066 53 E CA 0.776 57.114 56.400 -0.103 0.000 0.871 53 E CB 0.162 29.809 29.700 -0.088 0.000 0.863 53 E HN 0.364 nan 8.360 nan 0.000 0.520 54 A N 0.803 123.498 122.820 -0.207 0.000 2.044 54 A HA 0.034 4.354 4.320 -0.000 0.000 0.213 54 A C 1.899 179.326 177.584 -0.261 0.000 1.169 54 A CA 0.343 52.251 52.037 -0.214 0.000 0.724 54 A CB -0.010 18.859 19.000 -0.218 0.000 0.840 54 A HN 0.107 nan 8.150 nan 0.000 0.463 55 E N 0.089 120.067 120.200 -0.370 0.000 2.107 55 E HA -0.030 4.320 4.350 -0.000 0.000 0.191 55 E C -0.449 176.052 176.600 -0.164 0.000 0.982 55 E CA 1.202 57.421 56.400 -0.302 0.000 0.809 55 E CB -0.003 29.487 29.700 -0.351 0.000 0.756 55 E HN 0.601 nan 8.360 nan 0.000 0.459 56 D N -1.592 118.724 120.400 -0.140 0.000 2.192 56 D HA 0.030 4.670 4.640 -0.000 0.000 0.200 56 D C -2.477 173.778 176.300 -0.075 0.000 1.281 56 D CA -0.800 53.146 54.000 -0.089 0.000 0.895 56 D CB 1.077 41.839 40.800 -0.064 0.000 1.643 56 D HN -0.220 nan 8.370 nan 0.000 0.510 57 P HA -0.057 nan 4.420 nan 0.000 0.242 57 P C 0.363 177.635 177.300 -0.047 0.000 1.198 57 P CA 0.597 63.656 63.100 -0.068 0.000 0.756 57 P CB 0.627 32.281 31.700 -0.077 0.000 0.911 58 E N 0.660 120.837 120.200 -0.038 0.000 2.121 58 E HA 0.089 4.439 4.350 -0.000 0.000 0.194 58 E C 0.625 177.217 176.600 -0.013 0.000 0.940 58 E CA 0.331 56.716 56.400 -0.024 0.000 0.884 58 E CB -0.438 29.249 29.700 -0.022 0.000 0.874 58 E HN 0.312 nan 8.360 nan 0.000 0.471 59 K N 2.722 123.115 120.400 -0.012 0.000 2.511 59 K HA -0.013 4.307 4.320 -0.000 0.000 0.280 59 K C 0.053 176.660 176.600 0.011 0.000 1.008 59 K CA 0.024 56.311 56.287 0.001 0.000 1.050 59 K CB 0.273 32.773 32.500 -0.001 0.000 0.889 59 K HN 0.054 nan 8.250 nan 0.000 0.484 60 D N 1.754 122.168 120.400 0.025 0.000 2.319 60 D HA 0.028 4.668 4.640 -0.000 0.000 0.235 60 D C 0.303 176.635 176.300 0.052 0.000 1.304 60 D CA 0.570 54.594 54.000 0.040 0.000 0.894 60 D CB 0.505 41.339 40.800 0.055 0.000 1.183 60 D HN 0.295 nan 8.370 nan 0.000 0.472 61 I N -0.570 120.041 120.570 0.069 0.000 2.582 61 I HA 0.366 4.536 4.170 -0.000 0.000 0.292 61 I C 0.381 176.570 176.117 0.119 0.000 1.066 61 I CA -0.842 60.511 61.300 0.090 0.000 1.053 61 I CB 2.368 40.417 38.000 0.082 0.000 1.241 61 I HN 0.220 nan 8.210 nan 0.000 0.421 62 G N 5.883 114.780 108.800 0.163 0.000 2.603 62 G HA2 0.513 4.473 3.960 -0.000 0.000 0.324 62 G HA3 0.513 4.473 3.960 -0.000 0.000 0.324 62 G C -1.139 173.939 174.900 0.296 0.000 1.178 62 G CA -0.323 44.912 45.100 0.225 0.000 1.023 62 G HN 0.362 nan 8.290 nan 0.000 0.482 63 L N 3.695 125.037 121.223 0.199 0.000 2.270 63 L HA 0.499 4.839 4.340 -0.000 0.000 0.286 63 L C -1.071 175.923 176.870 0.208 0.000 1.059 63 L CA -1.444 53.518 54.840 0.204 0.000 0.839 63 L CB -0.313 41.823 42.059 0.127 0.000 1.221 63 L HN 0.427 nan 8.230 nan 0.000 0.431 64 Y N 5.683 126.026 120.300 0.071 0.000 2.365 64 Y HA 0.398 4.948 4.550 -0.000 0.000 0.340 64 Y C 0.313 176.248 175.900 0.057 0.000 1.016 64 Y CA -0.257 57.884 58.100 0.068 0.000 1.196 64 Y CB 0.569 39.069 38.460 0.065 0.000 1.167 64 Y HN 0.425 nan 8.280 nan 0.000 0.509 65 I N 3.907 124.567 120.570 0.150 0.000 2.354 65 I HA 0.243 4.413 4.170 -0.000 0.000 0.292 65 I C -0.091 176.080 176.117 0.090 0.000 0.989 65 I CA -0.531 60.829 61.300 0.101 0.000 1.188 65 I CB 1.203 39.238 38.000 0.058 0.000 1.342 65 I HN 0.541 nan 8.210 nan 0.000 0.457 66 N N 4.406 123.154 118.700 0.080 0.000 2.711 66 N HA 0.167 4.907 4.740 -0.000 0.000 0.263 66 N C -1.521 174.016 175.510 0.045 0.000 1.667 66 N CA -0.162 52.928 53.050 0.066 0.000 0.785 66 N CB 1.035 39.571 38.487 0.081 0.000 1.231 66 N HN 0.517 nan 8.380 nan 0.000 0.503 67 S N 1.028 116.747 115.700 0.033 0.000 2.526 67 S HA 0.613 5.083 4.470 -0.000 0.000 0.293 67 S C -2.145 172.457 174.600 0.003 0.000 1.092 67 S CA -1.490 56.722 58.200 0.021 0.000 0.980 67 S CB 1.573 64.788 63.200 0.024 0.000 1.048 67 S HN 0.276 nan 8.310 nan 0.000 0.483 68 P HA 0.269 nan 4.420 nan 0.000 0.245 68 P C 0.764 178.042 177.300 -0.037 0.000 1.212 68 P CA 0.749 63.840 63.100 -0.014 0.000 0.774 68 P CB -0.216 31.487 31.700 0.006 0.000 0.999 69 G N -1.499 107.289 108.800 -0.020 0.000 2.362 69 G HA2 0.340 4.300 3.960 -0.000 0.000 0.517 69 G HA3 0.340 4.300 3.960 -0.000 0.000 0.517 69 G C -0.507 174.399 174.900 0.010 0.000 1.256 69 G CA -0.471 44.620 45.100 -0.016 0.000 1.027 69 G HN 0.543 nan 8.290 nan 0.000 0.491 70 G N -2.606 106.206 108.800 0.020 0.000 2.356 70 G HA2 0.593 4.553 3.960 -0.000 0.000 0.281 70 G HA3 0.593 4.553 3.960 -0.000 0.000 0.281 70 G C -0.790 174.120 174.900 0.017 0.000 1.246 70 G CA 0.482 45.594 45.100 0.020 0.000 0.889 70 G HN 1.758 nan 8.290 nan 0.000 0.486 71 V N 1.988 121.909 119.914 0.011 0.000 2.529 71 V HA 0.137 4.257 4.120 -0.000 0.000 0.292 71 V C 1.984 178.071 176.094 -0.010 0.000 1.028 71 V CA 0.184 62.485 62.300 0.001 0.000 1.074 71 V CB 0.686 32.511 31.823 0.002 0.000 0.958 71 V HN 0.613 nan 8.190 nan 0.000 0.481 72 I N 3.859 124.409 120.570 -0.033 0.000 2.113 72 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 72 I C 2.649 178.738 176.117 -0.047 0.000 1.064 72 I CA 2.246 63.503 61.300 -0.071 0.000 1.320 72 I CB -0.537 37.405 38.000 -0.097 0.000 1.028 72 I HN 0.941 nan 8.210 nan 0.000 0.406 73 T N -2.342 112.198 114.554 -0.024 0.000 2.867 73 T HA -0.103 4.247 4.350 -0.000 0.000 0.268 73 T C 1.946 176.658 174.700 0.021 0.000 1.057 73 T CA 1.501 63.600 62.100 -0.001 0.000 1.136 73 T CB -0.424 68.442 68.868 -0.004 0.000 0.874 73 T HN 0.234 nan 8.240 nan 0.000 0.466 74 S N 1.590 117.301 115.700 0.019 0.000 2.348 74 S HA 0.056 4.526 4.470 -0.000 0.000 0.221 74 S C 2.448 177.084 174.600 0.060 0.000 1.033 74 S CA 1.181 59.401 58.200 0.033 0.000 1.010 74 S CB -1.169 62.046 63.200 0.025 0.000 0.891 74 S HN 0.766 nan 8.310 nan 0.000 0.442 75 G N 1.500 110.337 108.800 0.061 0.000 2.422 75 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.218 75 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.218 75 G C 1.326 176.342 174.900 0.193 0.000 1.146 75 G CA 0.424 45.591 45.100 0.112 0.000 0.769 75 G HN 0.411 nan 8.290 nan 0.000 0.547 76 L N 0.857 122.174 121.223 0.156 0.000 2.131 76 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 76 L C 3.144 180.142 176.870 0.214 0.000 1.092 76 L CA 1.228 56.223 54.840 0.259 0.000 0.759 76 L CB -0.358 41.789 42.059 0.148 0.000 0.903 76 L HN 0.423 nan 8.230 nan 0.000 0.435 77 S N 0.776 116.551 115.700 0.125 0.000 2.354 77 S HA -0.214 4.256 4.470 -0.000 0.000 0.219 77 S C 1.968 176.636 174.600 0.113 0.000 1.035 77 S CA 1.455 59.704 58.200 0.082 0.000 1.037 77 S CB -0.306 62.930 63.200 0.060 0.000 0.956 77 S HN 0.335 nan 8.310 nan 0.000 0.428 78 I N 0.637 121.291 120.570 0.140 0.000 2.248 78 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 78 I C 2.431 178.679 176.117 0.219 0.000 1.107 78 I CA 1.787 63.179 61.300 0.155 0.000 1.373 78 I CB -0.627 37.458 38.000 0.143 0.000 1.055 78 I HN 0.454 nan 8.210 nan 0.000 0.418 79 Y N 2.232 122.603 120.300 0.118 0.000 2.070 79 Y HA -0.299 4.251 4.550 -0.000 0.000 0.279 79 Y C 2.273 178.230 175.900 0.094 0.000 1.134 79 Y CA 1.547 59.718 58.100 0.117 0.000 1.113 79 Y CB -0.886 37.701 38.460 0.212 0.000 0.981 79 Y HN 0.167 nan 8.280 nan 0.000 0.487 80 D N -0.363 119.928 120.400 -0.181 0.000 2.126 80 D HA -0.197 4.443 4.640 -0.000 0.000 0.190 80 D C 2.101 178.370 176.300 -0.051 0.000 1.001 80 D CA 2.488 56.307 54.000 -0.301 0.000 0.841 80 D CB -0.547 40.120 40.800 -0.220 0.000 0.949 80 D HN 0.436 nan 8.370 nan 0.000 0.446 81 T N 1.116 115.705 114.554 0.059 0.000 2.759 81 T HA -0.151 4.199 4.350 -0.000 0.000 0.269 81 T C 2.129 176.930 174.700 0.167 0.000 1.042 81 T CA 0.924 63.132 62.100 0.180 0.000 1.140 81 T CB -0.156 68.808 68.868 0.159 0.000 0.864 81 T HN 0.183 nan 8.240 nan 0.000 0.455 82 M N 1.919 121.599 119.600 0.133 0.000 2.082 82 M HA -0.140 4.340 4.480 -0.000 0.000 0.258 82 M C 1.746 178.106 176.300 0.100 0.000 1.069 82 M CA 1.710 57.085 55.300 0.125 0.000 1.102 82 M CB -0.593 32.103 32.600 0.160 0.000 1.336 82 M HN 0.495 nan 8.290 nan 0.000 0.404 83 N N -1.144 117.608 118.700 0.086 0.000 2.273 83 N HA 0.013 4.753 4.740 -0.000 0.000 0.231 83 N C 0.945 176.521 175.510 0.110 0.000 1.134 83 N CA -0.210 52.881 53.050 0.069 0.000 0.856 83 N CB 0.208 38.726 38.487 0.051 0.000 1.068 83 N HN 0.195 nan 8.380 nan 0.000 0.510 84 F N 2.536 122.461 119.950 -0.042 0.000 2.500 84 F HA 0.370 4.897 4.527 0.000 0.000 0.285 84 F C 0.821 176.610 175.800 -0.018 0.000 1.088 84 F CA -0.961 57.015 58.000 -0.039 0.000 1.432 84 F CB 0.001 38.975 39.000 -0.044 0.000 1.131 84 F HN -0.023 nan 8.300 nan 0.000 0.582 85 I N -0.458 120.028 120.570 -0.140 0.000 3.269 85 I HA 0.187 4.357 4.170 -0.000 0.000 0.287 85 I C 1.389 177.415 176.117 -0.151 0.000 1.152 85 I CA -0.503 60.654 61.300 -0.238 0.000 1.263 85 I CB 0.477 38.418 38.000 -0.098 0.000 1.439 85 I HN 0.010 nan 8.210 nan 0.000 0.637 86 R N 0.587 121.004 120.500 -0.138 0.000 2.112 86 R HA 0.217 4.557 4.340 -0.000 0.000 0.216 86 R C -1.628 174.644 176.300 -0.046 0.000 1.080 86 R CA -0.071 55.977 56.100 -0.087 0.000 0.996 86 R CB -1.249 28.996 30.300 -0.093 0.000 0.902 86 R HN 0.616 nan 8.270 nan 0.000 0.449 87 P HA 0.024 nan 4.420 nan 0.000 0.272 87 P C -0.971 176.332 177.300 0.005 0.000 1.230 87 P CA 0.156 63.248 63.100 -0.013 0.000 0.788 87 P CB 0.501 32.195 31.700 -0.011 0.000 0.949 88 D N 0.333 120.743 120.400 0.017 0.000 2.348 88 D HA 0.174 4.814 4.640 -0.000 0.000 0.253 88 D C -0.301 176.025 176.300 0.044 0.000 1.161 88 D CA -0.004 54.013 54.000 0.028 0.000 0.876 88 D CB 0.502 41.320 40.800 0.030 0.000 1.160 88 D HN -0.036 nan 8.370 nan 0.000 0.459 89 V N 2.669 122.612 119.914 0.048 0.000 2.334 89 V HA 0.143 4.263 4.120 -0.000 0.000 0.267 89 V C 0.603 176.732 176.094 0.059 0.000 1.040 89 V CA -0.491 61.847 62.300 0.063 0.000 0.866 89 V CB 1.109 32.975 31.823 0.071 0.000 1.019 89 V HN 0.443 nan 8.190 nan 0.000 0.468 90 S N 4.443 120.191 115.700 0.080 0.000 2.513 90 S HA 0.479 4.949 4.470 -0.000 0.000 0.276 90 S C 0.356 174.998 174.600 0.069 0.000 1.254 90 S CA -0.513 57.744 58.200 0.094 0.000 1.053 90 S CB 0.661 63.977 63.200 0.193 0.000 0.958 90 S HN 0.912 nan 8.310 nan 0.000 0.491 91 T N 2.901 117.469 114.554 0.022 0.000 2.829 91 T HA 0.688 5.038 4.350 -0.000 0.000 0.282 91 T C -0.561 174.136 174.700 -0.005 0.000 0.990 91 T CA -0.706 61.391 62.100 -0.005 0.000 1.028 91 T CB 0.584 69.431 68.868 -0.034 0.000 0.951 91 T HN 0.368 nan 8.240 nan 0.000 0.460 92 I N 2.522 123.032 120.570 -0.099 0.000 2.468 92 I HA 0.311 4.481 4.170 -0.000 0.000 0.284 92 I C 0.082 176.148 176.117 -0.085 0.000 1.038 92 I CA -0.728 60.472 61.300 -0.166 0.000 1.083 92 I CB 1.493 39.074 38.000 -0.697 0.000 1.223 92 I HN 0.906 nan 8.210 nan 0.000 0.443 93 C N 8.786 128.078 119.300 -0.014 0.000 2.394 93 C HA 0.743 5.203 4.460 -0.000 0.000 0.362 93 C C 0.276 175.295 174.990 0.048 0.000 1.268 93 C CA -0.533 58.497 59.018 0.020 0.000 1.828 93 C CB -1.391 26.355 27.740 0.009 0.000 2.442 93 C HN 0.706 nan 8.230 nan 0.000 0.549 94 I N 5.354 125.974 120.570 0.083 0.000 2.447 94 I HA 0.738 4.908 4.170 -0.000 0.000 0.287 94 I C 0.618 176.788 176.117 0.089 0.000 1.023 94 I CA 0.275 61.639 61.300 0.107 0.000 1.083 94 I CB 1.347 39.452 38.000 0.174 0.000 1.245 94 I HN 0.942 nan 8.210 nan 0.000 0.434 95 G N 5.020 113.868 108.800 0.080 0.000 5.155 95 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.239 95 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.239 95 G C 0.066 175.000 174.900 0.057 0.000 1.409 95 G CA 0.733 45.874 45.100 0.069 0.000 0.927 95 G HN 1.068 nan 8.290 nan 0.000 0.710 96 Q N -0.131 119.698 119.800 0.049 0.000 2.353 96 Q HA 0.638 4.978 4.340 -0.000 0.000 0.275 96 Q C -1.461 174.548 176.000 0.016 0.000 1.029 96 Q CA -0.120 55.703 55.803 0.034 0.000 0.848 96 Q CB 1.779 30.541 28.738 0.040 0.000 1.390 96 Q HN 1.757 nan 8.270 nan 0.000 0.401 97 A N 2.205 125.019 122.820 -0.010 0.000 3.127 97 A HA 0.761 5.081 4.320 -0.000 0.000 0.319 97 A C -1.040 176.500 177.584 -0.073 0.000 1.104 97 A CA 0.176 52.197 52.037 -0.025 0.000 0.802 97 A CB 0.503 19.493 19.000 -0.017 0.000 1.193 97 A HN 0.743 nan 8.150 nan 0.000 0.479 98 A N 0.761 123.520 122.820 -0.101 0.000 2.299 98 A HA 0.983 5.303 4.320 -0.000 0.000 0.332 98 A C 1.055 178.505 177.584 -0.224 0.000 1.131 98 A CA 0.351 52.265 52.037 -0.205 0.000 0.844 98 A CB 0.553 19.402 19.000 -0.253 0.000 1.251 98 A HN 2.670 nan 8.150 nan 0.000 0.486 99 A N 0.100 122.684 122.820 -0.393 0.000 5.483 99 A HA -0.303 4.017 4.320 -0.000 0.000 0.309 99 A C 1.536 179.060 177.584 -0.100 0.000 1.898 99 A CA 2.438 54.197 52.037 -0.464 0.000 0.716 99 A CB -1.720 16.987 19.000 -0.489 0.000 1.309 99 A HN 2.138 nan 8.150 nan 0.000 0.380 100 M N 0.897 120.487 119.600 -0.017 0.000 2.435 100 M HA 0.018 4.498 4.480 -0.000 0.000 0.262 100 M C 1.750 178.105 176.300 0.092 0.000 1.065 100 M CA 2.586 57.914 55.300 0.047 0.000 1.076 100 M CB -1.371 31.241 32.600 0.020 0.000 1.403 100 M HN 1.084 nan 8.290 nan 0.000 0.454 101 G N -1.003 107.812 108.800 0.024 0.000 2.394 101 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.215 101 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.215 101 G C 1.514 176.427 174.900 0.022 0.000 1.165 101 G CA 0.753 45.867 45.100 0.024 0.000 0.784 101 G HN 0.633 nan 8.290 nan 0.000 0.535 102 A N 0.433 123.253 122.820 0.000 0.000 1.897 102 A HA 0.152 4.472 4.320 -0.000 0.000 0.215 102 A C 2.124 179.725 177.584 0.029 0.000 1.181 102 A CA 1.364 53.395 52.037 -0.010 0.000 0.620 102 A CB -0.563 18.408 19.000 -0.048 0.000 0.821 102 A HN 0.361 nan 8.150 nan 0.000 0.443 103 F N 0.767 120.669 119.950 -0.080 0.000 2.091 103 F HA -0.229 4.298 4.527 0.000 0.000 0.299 103 F C 1.923 177.643 175.800 -0.133 0.000 1.103 103 F CA 1.988 59.927 58.000 -0.101 0.000 1.228 103 F CB -0.322 38.622 39.000 -0.093 0.000 0.984 103 F HN 0.156 nan 8.300 nan 0.000 0.477 104 L N -0.526 120.714 121.223 0.028 0.000 2.017 104 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 104 L C 2.473 179.279 176.870 -0.107 0.000 1.073 104 L CA 1.163 55.968 54.840 -0.058 0.000 0.745 104 L CB -0.834 41.269 42.059 0.074 0.000 0.894 104 L HN 0.313 nan 8.230 nan 0.000 0.432 105 L N 0.021 121.204 121.223 -0.066 0.000 2.043 105 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 105 L C 2.744 179.545 176.870 -0.116 0.000 1.075 105 L CA 2.374 57.172 54.840 -0.069 0.000 0.752 105 L CB -0.659 41.371 42.059 -0.048 0.000 0.891 105 L HN 0.386 nan 8.230 nan 0.000 0.432 106 S N -2.483 113.122 115.700 -0.158 0.000 2.453 106 S HA -0.167 4.303 4.470 -0.000 0.000 0.231 106 S C 1.950 176.411 174.600 -0.232 0.000 1.005 106 S CA 0.905 58.998 58.200 -0.178 0.000 0.949 106 S CB -1.551 61.544 63.200 -0.175 0.000 0.774 106 S HN 0.554 nan 8.310 nan 0.000 0.510 107 C N 2.211 121.322 119.300 -0.316 0.000 2.491 107 C HA 0.342 4.802 4.460 -0.000 0.000 0.277 107 C C 1.865 176.797 174.990 -0.098 0.000 1.455 107 C CA -0.623 58.223 59.018 -0.286 0.000 1.758 107 C CB -2.005 25.459 27.740 -0.460 0.000 1.745 107 C HN 0.736 nan 8.230 nan 0.000 0.558 108 G N 0.389 109.133 108.800 -0.093 0.000 2.690 108 G HA2 0.391 4.351 3.960 -0.000 0.000 0.239 108 G HA3 0.391 4.351 3.960 -0.000 0.000 0.239 108 G C 0.227 175.095 174.900 -0.053 0.000 1.233 108 G CA 0.211 45.280 45.100 -0.051 0.000 0.847 108 G HN 0.674 nan 8.290 nan 0.000 0.588 109 A N 0.846 123.649 122.820 -0.028 0.000 2.561 109 A HA 0.221 4.541 4.320 -0.000 0.000 0.251 109 A C 0.988 178.533 177.584 -0.065 0.000 1.062 109 A CA 0.179 52.200 52.037 -0.026 0.000 0.761 109 A CB -0.051 18.948 19.000 -0.001 0.000 0.986 109 A HN 0.753 nan 8.150 nan 0.000 0.510 110 K N 2.081 122.448 120.400 -0.054 0.000 2.477 110 K HA 0.156 4.476 4.320 -0.000 0.000 0.275 110 K C 1.354 177.906 176.600 -0.080 0.000 1.054 110 K CA 1.373 57.618 56.287 -0.069 0.000 1.135 110 K CB -0.307 32.167 32.500 -0.043 0.000 0.854 110 K HN 1.621 nan 8.250 nan 0.000 0.484 111 G N 3.827 112.552 108.800 -0.126 0.000 2.234 111 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.235 111 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.235 111 G C 0.202 174.967 174.900 -0.225 0.000 0.997 111 G CA 0.364 45.385 45.100 -0.131 0.000 0.623 111 G HN 0.650 nan 8.290 nan 0.000 0.514 112 K N 0.485 120.721 120.400 -0.274 0.000 2.861 112 K HA 0.316 4.636 4.320 -0.000 0.000 0.210 112 K C 0.307 176.433 176.600 -0.790 0.000 1.112 112 K CA -0.386 55.661 56.287 -0.399 0.000 1.076 112 K CB 0.704 33.220 32.500 0.027 0.000 0.853 112 K HN 0.230 nan 8.250 nan 0.000 0.463 113 R N 0.976 120.925 120.500 -0.918 0.000 2.246 113 R HA 0.383 4.723 4.340 -0.000 0.000 0.332 113 R C -0.789 175.015 176.300 -0.826 0.000 0.974 113 R CA -0.369 55.348 56.100 -0.639 0.000 0.837 113 R CB 0.545 30.651 30.300 -0.325 0.000 1.145 113 R HN -0.030 nan 8.270 nan 0.000 0.467 114 F N -0.174 119.726 119.950 -0.083 0.000 2.661 114 F HA 0.668 5.195 4.527 -0.000 0.000 0.347 114 F C 0.535 176.286 175.800 -0.082 0.000 1.086 114 F CA -1.092 56.860 58.000 -0.080 0.000 1.016 114 F CB 1.731 40.673 39.000 -0.095 0.000 1.368 114 F HN 0.293 nan 8.300 nan 0.000 0.505 115 S N 0.088 115.879 115.700 0.153 0.000 2.543 115 S HA 0.604 5.074 4.470 -0.000 0.000 0.274 115 S C -1.425 173.211 174.600 0.060 0.000 1.149 115 S CA -0.775 57.464 58.200 0.065 0.000 0.866 115 S CB 0.736 63.952 63.200 0.026 0.000 1.111 115 S HN 0.615 nan 8.310 nan 0.000 0.457 116 L N 3.843 125.097 121.223 0.051 0.000 2.466 116 L HA 0.348 4.688 4.340 -0.000 0.000 0.257 116 L C -1.378 175.506 176.870 0.025 0.000 1.189 116 L CA -2.038 52.835 54.840 0.055 0.000 0.813 116 L CB 0.452 42.562 42.059 0.085 0.000 1.118 116 L HN 0.546 nan 8.230 nan 0.000 0.471 117 P HA -0.184 nan 4.420 nan 0.000 0.216 117 P C 0.312 177.423 177.300 -0.316 0.000 1.157 117 P CA 1.681 64.685 63.100 -0.160 0.000 0.880 117 P CB 0.091 31.694 31.700 -0.161 0.000 0.791 118 H N -2.234 116.848 119.070 0.019 0.000 2.503 118 H HA 0.339 4.895 4.556 -0.000 0.000 0.296 118 H C 0.149 175.487 175.328 0.017 0.000 1.097 118 H CA -0.225 55.831 56.048 0.014 0.000 1.055 118 H CB -0.335 29.434 29.762 0.013 0.000 1.580 118 H HN -0.016 nan 8.280 nan 0.000 0.546 119 S N 1.234 116.977 115.700 0.073 0.000 2.632 119 S HA 0.440 4.910 4.470 -0.000 0.000 0.271 119 S C 0.452 175.071 174.600 0.032 0.000 1.260 119 S CA -0.943 57.291 58.200 0.058 0.000 1.010 119 S CB 1.123 64.350 63.200 0.045 0.000 0.965 119 S HN 0.625 nan 8.310 nan 0.000 0.534 120 R N 0.556 121.077 120.500 0.034 0.000 2.740 120 R HA 0.697 5.037 4.340 -0.000 0.000 0.282 120 R C -1.435 174.861 176.300 -0.006 0.000 0.969 120 R CA -0.748 55.367 56.100 0.025 0.000 0.918 120 R CB 0.714 31.059 30.300 0.075 0.000 1.175 120 R HN 0.374 nan 8.270 nan 0.000 0.464 121 I N 3.359 123.898 120.570 -0.052 0.000 2.569 121 I HA 0.496 4.666 4.170 -0.000 0.000 0.296 121 I C -0.425 175.570 176.117 -0.204 0.000 1.028 121 I CA -1.012 60.223 61.300 -0.108 0.000 1.082 121 I CB 1.851 39.789 38.000 -0.105 0.000 1.264 121 I HN 0.764 nan 8.210 nan 0.000 0.429 122 M N 7.678 127.119 119.600 -0.266 0.000 2.277 122 M HA 0.502 4.982 4.480 -0.000 0.000 0.282 122 M C -1.671 174.452 176.300 -0.295 0.000 1.074 122 M CA -0.474 54.575 55.300 -0.420 0.000 0.954 122 M CB 2.344 34.440 32.600 -0.841 0.000 1.672 122 M HN 0.581 nan 8.290 nan 0.000 0.471 123 I N 2.552 123.031 120.570 -0.152 0.000 2.562 123 I HA 0.801 4.971 4.170 -0.000 0.000 0.301 123 I C -0.849 175.303 176.117 0.058 0.000 1.003 123 I CA -0.486 60.794 61.300 -0.034 0.000 1.127 123 I CB 2.184 40.218 38.000 0.058 0.000 1.304 123 I HN 0.918 nan 8.210 nan 0.000 0.446 124 H N 2.166 121.220 119.070 -0.027 0.000 2.932 124 H HA 0.412 4.968 4.556 -0.000 0.000 0.307 124 H C -1.754 173.554 175.328 -0.033 0.000 1.391 124 H CA -1.257 54.774 56.048 -0.029 0.000 1.130 124 H CB 1.245 30.980 29.762 -0.045 0.000 1.836 124 H HN 0.782 nan 8.280 nan 0.000 0.522 125 Q N 0.442 120.169 119.800 -0.123 0.000 2.260 125 Q HA 0.502 4.842 4.340 -0.000 0.000 0.238 125 Q C -2.676 173.025 176.000 -0.499 0.000 0.948 125 Q CA -1.951 53.722 55.803 -0.216 0.000 0.895 125 Q CB 1.120 29.778 28.738 -0.133 0.000 1.218 125 Q HN 0.331 nan 8.270 nan 0.000 0.470 126 P HA -0.015 nan 4.420 nan 0.000 0.270 126 P C -0.955 176.179 177.300 -0.276 0.000 1.221 126 P CA 0.155 63.074 63.100 -0.302 0.000 0.788 126 P CB 0.445 32.044 31.700 -0.168 0.000 0.904 127 L N 0.131 121.236 121.223 -0.197 0.000 2.301 127 L HA 0.882 5.222 4.340 -0.000 0.000 0.264 127 L C 0.690 177.515 176.870 -0.073 0.000 1.016 127 L CA -0.362 54.406 54.840 -0.121 0.000 0.821 127 L CB 2.176 44.187 42.059 -0.079 0.000 1.346 127 L HN 0.620 nan 8.230 nan 0.000 0.429 128 G N -0.388 108.382 108.800 -0.051 0.000 2.341 128 G HA2 0.578 4.538 3.960 -0.000 0.000 0.299 128 G HA3 0.578 4.538 3.960 -0.000 0.000 0.299 128 G C -1.612 173.272 174.900 -0.027 0.000 1.274 128 G CA 0.073 45.151 45.100 -0.037 0.000 0.853 128 G HN 0.920 nan 8.290 nan 0.000 0.493 129 G N -1.779 107.008 108.800 -0.022 0.000 2.646 129 G HA2 0.949 4.909 3.960 -0.000 0.000 0.291 129 G HA3 0.949 4.909 3.960 -0.000 0.000 0.291 129 G C -1.154 173.737 174.900 -0.015 0.000 1.445 129 G CA 0.416 45.506 45.100 -0.017 0.000 0.814 129 G HN 2.058 nan 8.290 nan 0.000 0.495 130 A N 0.113 122.926 122.820 -0.013 0.000 2.547 130 A HA 0.864 5.184 4.320 -0.000 0.000 0.297 130 A C -0.846 176.732 177.584 -0.009 0.000 1.056 130 A CA -0.546 51.484 52.037 -0.012 0.000 0.688 130 A CB 1.827 20.820 19.000 -0.013 0.000 1.282 130 A HN 0.682 nan 8.150 nan 0.000 0.400 131 Q N 0.056 119.851 119.800 -0.008 0.000 2.495 131 Q HA 0.744 5.084 4.340 -0.000 0.000 0.287 131 Q C 0.081 176.078 176.000 -0.006 0.000 1.078 131 Q CA -0.380 55.420 55.803 -0.006 0.000 0.793 131 Q CB 2.685 31.419 28.738 -0.005 0.000 1.459 131 Q HN 2.224 nan 8.270 nan 0.000 0.422 132 G N 0.543 109.340 108.800 -0.005 0.000 2.342 132 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.220 132 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.220 132 G C -1.199 173.698 174.900 -0.005 0.000 1.243 132 G CA -0.911 44.186 45.100 -0.005 0.000 1.083 132 G HN 0.473 nan 8.290 nan 0.000 0.500 133 Q N -0.059 119.738 119.800 -0.005 0.000 2.382 133 Q HA 0.536 4.876 4.340 -0.000 0.000 0.229 133 Q C 1.822 177.819 176.000 -0.005 0.000 1.006 133 Q CA 0.053 55.853 55.803 -0.005 0.000 0.916 133 Q CB 1.174 29.909 28.738 -0.004 0.000 1.235 133 Q HN 1.193 nan 8.270 nan 0.000 0.512 134 A N 1.220 124.037 122.820 -0.005 0.000 1.892 134 A HA -0.236 4.083 4.320 -0.000 0.000 0.218 134 A C 2.139 179.719 177.584 -0.006 0.000 1.188 134 A CA 2.301 54.335 52.037 -0.006 0.000 0.631 134 A CB -0.731 18.266 19.000 -0.005 0.000 0.822 134 A HN 0.730 nan 8.150 nan 0.000 0.447 135 S N 0.186 115.883 115.700 -0.006 0.000 2.359 135 S HA -0.182 4.288 4.470 -0.000 0.000 0.224 135 S C 1.652 176.248 174.600 -0.007 0.000 1.035 135 S CA 1.515 59.712 58.200 -0.006 0.000 1.018 135 S CB -0.503 62.694 63.200 -0.005 0.000 0.876 135 S HN 0.640 nan 8.310 nan 0.000 0.448 136 D N 1.404 121.800 120.400 -0.007 0.000 2.084 136 D HA -0.030 4.610 4.640 -0.000 0.000 0.194 136 D C 1.908 178.202 176.300 -0.009 0.000 0.990 136 D CA 0.899 54.895 54.000 -0.007 0.000 0.826 136 D CB -0.481 40.315 40.800 -0.007 0.000 0.971 136 D HN 0.348 nan 8.370 nan 0.000 0.453 137 I N 1.034 121.599 120.570 -0.008 0.000 2.264 137 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 137 I C 2.475 178.586 176.117 -0.011 0.000 1.111 137 I CA 1.130 62.424 61.300 -0.010 0.000 1.382 137 I CB -0.225 37.770 38.000 -0.009 0.000 1.060 137 I HN 0.047 nan 8.210 nan 0.000 0.418 138 E N 1.559 121.753 120.200 -0.010 0.000 2.106 138 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 138 E C 2.314 178.907 176.600 -0.011 0.000 0.984 138 E CA 1.191 57.585 56.400 -0.010 0.000 0.806 138 E CB -0.016 29.678 29.700 -0.009 0.000 0.750 138 E HN 0.474 nan 8.360 nan 0.000 0.458 139 I N 0.731 121.294 120.570 -0.010 0.000 2.286 139 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 139 I C 2.263 178.372 176.117 -0.013 0.000 1.115 139 I CA 0.924 62.218 61.300 -0.011 0.000 1.392 139 I CB -0.095 37.900 38.000 -0.010 0.000 1.065 139 I HN 0.223 nan 8.210 nan 0.000 0.418 140 I N -0.603 119.958 120.570 -0.014 0.000 2.439 140 I HA -0.243 3.927 4.170 -0.000 0.000 0.251 140 I C 2.692 178.797 176.117 -0.020 0.000 1.139 140 I CA 0.916 62.206 61.300 -0.017 0.000 1.438 140 I CB -0.248 37.743 38.000 -0.016 0.000 1.085 140 I HN 0.162 nan 8.210 nan 0.000 0.427 141 S N 1.168 116.857 115.700 -0.019 0.000 2.355 141 S HA -0.163 4.307 4.470 -0.000 0.000 0.222 141 S C 1.874 176.461 174.600 -0.022 0.000 1.031 141 S CA 1.662 59.850 58.200 -0.021 0.000 0.993 141 S CB -0.218 62.971 63.200 -0.018 0.000 0.859 141 S HN 0.406 nan 8.310 nan 0.000 0.453 142 N N 1.271 119.960 118.700 -0.018 0.000 2.188 142 N HA -0.088 4.652 4.740 -0.000 0.000 0.184 142 N C 1.718 177.217 175.510 -0.019 0.000 1.018 142 N CA 1.292 54.331 53.050 -0.017 0.000 0.858 142 N CB -0.680 37.799 38.487 -0.013 0.000 0.989 142 N HN 0.522 nan 8.380 nan 0.000 0.426 143 E N 1.510 121.698 120.200 -0.019 0.000 2.031 143 E HA -0.058 4.292 4.350 -0.000 0.000 0.193 143 E C 1.881 178.464 176.600 -0.028 0.000 0.994 143 E CA 0.841 57.228 56.400 -0.021 0.000 0.800 143 E CB -0.590 29.098 29.700 -0.020 0.000 0.752 143 E HN 0.374 nan 8.360 nan 0.000 0.447 144 I N 0.018 120.569 120.570 -0.032 0.000 2.567 144 I HA -0.190 3.980 4.170 -0.000 0.000 0.257 144 I C 1.838 177.927 176.117 -0.046 0.000 1.184 144 I CA 0.645 61.919 61.300 -0.043 0.000 1.451 144 I CB 0.070 38.042 38.000 -0.046 0.000 1.089 144 I HN 0.206 nan 8.210 nan 0.000 0.441 145 L N -0.137 121.065 121.223 -0.036 0.000 2.109 145 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 145 L C 2.652 179.504 176.870 -0.029 0.000 1.086 145 L CA 0.923 55.744 54.840 -0.033 0.000 0.760 145 L CB -0.510 41.534 42.059 -0.025 0.000 0.910 145 L HN 0.163 nan 8.230 nan 0.000 0.437 146 R N 0.125 120.610 120.500 -0.025 0.000 2.070 146 R HA -0.141 4.199 4.340 -0.000 0.000 0.233 146 R C 2.290 178.576 176.300 -0.024 0.000 1.137 146 R CA 1.242 57.331 56.100 -0.018 0.000 0.945 146 R CB -0.448 29.843 30.300 -0.014 0.000 0.845 146 R HN 0.289 nan 8.270 nan 0.000 0.430 147 L N 0.984 122.184 121.223 -0.037 0.000 2.079 147 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 147 L C 2.693 179.521 176.870 -0.069 0.000 1.081 147 L CA 1.455 56.261 54.840 -0.057 0.000 0.752 147 L CB -0.488 41.526 42.059 -0.075 0.000 0.896 147 L HN 0.248 nan 8.230 nan 0.000 0.433 148 K N 0.318 120.681 120.400 -0.062 0.000 2.026 148 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 148 K C 2.054 178.635 176.600 -0.031 0.000 1.048 148 K CA 1.518 57.769 56.287 -0.060 0.000 0.929 148 K CB -0.284 32.181 32.500 -0.058 0.000 0.713 148 K HN 0.299 nan 8.250 nan 0.000 0.439 149 G N 2.221 111.010 108.800 -0.019 0.000 2.404 149 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.215 149 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.215 149 G C 1.441 176.352 174.900 0.017 0.000 1.174 149 G CA 0.508 45.608 45.100 -0.001 0.000 0.780 149 G HN 0.266 nan 8.290 nan 0.000 0.537 150 L N 0.502 121.734 121.223 0.016 0.000 1.971 150 L HA -0.095 4.245 4.340 -0.000 0.000 0.215 150 L C 2.797 179.716 176.870 0.082 0.000 1.072 150 L CA 2.223 57.091 54.840 0.046 0.000 0.758 150 L CB -0.780 41.300 42.059 0.035 0.000 0.889 150 L HN 0.276 nan 8.230 nan 0.000 0.433 151 M N -0.417 119.201 119.600 0.030 0.000 2.117 151 M HA -0.228 4.252 4.480 -0.000 0.000 0.262 151 M C 1.875 178.273 176.300 0.164 0.000 1.065 151 M CA 1.676 57.025 55.300 0.081 0.000 1.114 151 M CB -0.765 31.707 32.600 -0.212 0.000 1.361 151 M HN 0.329 nan 8.290 nan 0.000 0.408 152 N N 0.335 119.082 118.700 0.078 0.000 2.149 152 N HA -0.140 4.600 4.740 -0.000 0.000 0.188 152 N C 1.841 177.400 175.510 0.082 0.000 1.019 152 N CA 1.472 54.567 53.050 0.075 0.000 0.857 152 N CB -0.364 38.144 38.487 0.034 0.000 0.997 152 N HN 0.255 nan 8.380 nan 0.000 0.426 153 S N 0.371 116.120 115.700 0.081 0.000 2.338 153 S HA 0.035 4.505 4.470 -0.000 0.000 0.218 153 S C 1.993 176.643 174.600 0.083 0.000 1.032 153 S CA 0.687 58.930 58.200 0.071 0.000 0.999 153 S CB -0.260 62.980 63.200 0.068 0.000 0.905 153 S HN 0.246 nan 8.310 nan 0.000 0.439 154 I N 1.084 121.731 120.570 0.130 0.000 2.264 154 I HA -0.161 4.009 4.170 -0.000 0.000 0.248 154 I C 2.306 178.430 176.117 0.013 0.000 1.111 154 I CA 0.782 62.139 61.300 0.094 0.000 1.382 154 I CB -0.324 37.777 38.000 0.168 0.000 1.060 154 I HN 0.315 nan 8.210 nan 0.000 0.418 155 L N 0.881 122.156 121.223 0.087 0.000 2.083 155 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 155 L C 2.561 179.458 176.870 0.045 0.000 1.083 155 L CA 2.058 56.934 54.840 0.059 0.000 0.752 155 L CB -0.782 41.369 42.059 0.154 0.000 0.899 155 L HN 0.195 nan 8.230 nan 0.000 0.433 156 A N -1.480 121.368 122.820 0.046 0.000 1.898 156 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 156 A C 2.152 179.735 177.584 -0.001 0.000 1.181 156 A CA 1.494 53.545 52.037 0.023 0.000 0.620 156 A CB -0.451 18.560 19.000 0.019 0.000 0.819 156 A HN 0.566 nan 8.150 nan 0.000 0.442 157 Q N -0.058 119.743 119.800 0.001 0.000 2.030 157 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 157 Q C 1.739 177.723 176.000 -0.027 0.000 0.986 157 Q CA 1.535 57.333 55.803 -0.008 0.000 0.843 157 Q CB -0.299 28.443 28.738 0.007 0.000 0.904 157 Q HN 0.609 nan 8.270 nan 0.000 0.420 158 N N 0.112 118.784 118.700 -0.046 0.000 2.348 158 N HA -0.116 4.624 4.740 -0.000 0.000 0.185 158 N C 1.643 177.123 175.510 -0.050 0.000 1.019 158 N CA 1.646 54.654 53.050 -0.070 0.000 0.880 158 N CB -0.089 38.316 38.487 -0.137 0.000 0.965 158 N HN 0.294 nan 8.380 nan 0.000 0.437 159 S N -2.327 113.355 115.700 -0.029 0.000 2.505 159 S HA 0.373 4.843 4.470 -0.000 0.000 0.216 159 S C 1.499 176.057 174.600 -0.070 0.000 1.018 159 S CA 0.614 58.797 58.200 -0.029 0.000 0.911 159 S CB 0.939 64.153 63.200 0.023 0.000 0.818 159 S HN 0.348 nan 8.310 nan 0.000 0.497 160 G N 0.995 109.758 108.800 -0.060 0.000 2.284 160 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.230 160 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.230 160 G C 0.101 174.952 174.900 -0.081 0.000 1.021 160 G CA 0.015 45.075 45.100 -0.066 0.000 0.619 160 G HN 0.504 nan 8.290 nan 0.000 0.510 161 Q N 1.579 121.307 119.800 -0.119 0.000 2.469 161 Q HA 0.376 4.716 4.340 -0.000 0.000 0.279 161 Q C 1.211 177.171 176.000 -0.068 0.000 1.097 161 Q CA 0.951 56.672 55.803 -0.136 0.000 0.951 161 Q CB 0.661 29.283 28.738 -0.193 0.000 1.297 161 Q HN 0.935 nan 8.270 nan 0.000 0.465 162 S N -0.082 115.582 115.700 -0.059 0.000 2.655 162 S HA 0.178 4.648 4.470 -0.000 0.000 0.265 162 S C 1.005 175.595 174.600 -0.017 0.000 1.240 162 S CA -0.721 57.460 58.200 -0.033 0.000 0.986 162 S CB 0.612 63.793 63.200 -0.032 0.000 0.985 162 S HN 0.572 nan 8.310 nan 0.000 0.562 163 L N 0.664 121.882 121.223 -0.008 0.000 2.109 163 L HA 0.076 4.416 4.340 -0.000 0.000 0.207 163 L C 2.215 179.083 176.870 -0.004 0.000 1.086 163 L CA 1.732 56.573 54.840 0.002 0.000 0.760 163 L CB -0.949 41.113 42.059 0.005 0.000 0.910 163 L HN 0.778 nan 8.230 nan 0.000 0.437 164 E N -0.852 119.341 120.200 -0.011 0.000 2.153 164 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 164 E C 2.034 178.621 176.600 -0.021 0.000 0.988 164 E CA 1.207 57.598 56.400 -0.015 0.000 0.811 164 E CB -0.273 29.417 29.700 -0.015 0.000 0.746 164 E HN 0.487 nan 8.360 nan 0.000 0.466 165 Q N 0.346 120.133 119.800 -0.022 0.000 2.020 165 Q HA -0.059 4.281 4.340 -0.000 0.000 0.198 165 Q C 1.924 177.913 176.000 -0.018 0.000 0.974 165 Q CA 1.138 56.925 55.803 -0.026 0.000 0.829 165 Q CB -0.153 28.563 28.738 -0.036 0.000 0.894 165 Q HN 0.203 nan 8.270 nan 0.000 0.433 166 I N 0.914 121.492 120.570 0.014 0.000 2.208 166 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 166 I C 2.205 178.312 176.117 -0.017 0.000 1.097 166 I CA 1.519 62.840 61.300 0.036 0.000 1.363 166 I CB -1.809 36.229 38.000 0.064 0.000 1.051 166 I HN 0.336 nan 8.210 nan 0.000 0.413 167 A N 1.094 123.904 122.820 -0.017 0.000 1.877 167 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 167 A C 2.373 179.928 177.584 -0.048 0.000 1.186 167 A CA 1.725 53.747 52.037 -0.026 0.000 0.620 167 A CB -0.495 18.494 19.000 -0.018 0.000 0.822 167 A HN 0.400 nan 8.150 nan 0.000 0.443 168 K N -0.449 119.916 120.400 -0.058 0.000 2.057 168 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 168 K C 1.506 178.027 176.600 -0.132 0.000 1.050 168 K CA 1.389 57.632 56.287 -0.073 0.000 0.935 168 K CB -0.230 32.233 32.500 -0.061 0.000 0.715 168 K HN 0.377 nan 8.250 nan 0.000 0.439 169 D N 0.314 120.580 120.400 -0.225 0.000 2.097 169 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 169 D C 1.974 178.074 176.300 -0.332 0.000 0.984 169 D CA 1.772 55.474 54.000 -0.496 0.000 0.826 169 D CB -0.469 39.811 40.800 -0.867 0.000 0.973 169 D HN 0.320 nan 8.370 nan 0.000 0.460 170 T N -1.502 112.953 114.554 -0.164 0.000 3.160 170 T HA -0.082 4.268 4.350 -0.000 0.000 0.257 170 T C 1.410 176.103 174.700 -0.011 0.000 1.147 170 T CA 0.638 62.716 62.100 -0.036 0.000 1.064 170 T CB 0.107 68.981 68.868 0.010 0.000 0.949 170 T HN -0.143 nan 8.240 nan 0.000 0.526 171 D N 1.947 122.326 120.400 -0.036 0.000 2.126 171 D HA -0.116 4.524 4.640 -0.000 0.000 0.190 171 D C 1.091 177.394 176.300 0.006 0.000 1.001 171 D CA 1.363 55.352 54.000 -0.020 0.000 0.841 171 D CB 0.138 40.925 40.800 -0.021 0.000 0.949 171 D HN 0.486 nan 8.370 nan 0.000 0.446 172 R N -0.273 120.248 120.500 0.034 0.000 2.892 172 R HA 0.282 4.622 4.340 -0.000 0.000 0.265 172 R C -0.905 175.469 176.300 0.124 0.000 1.025 172 R CA -0.910 55.234 56.100 0.073 0.000 0.982 172 R CB 0.984 31.329 30.300 0.075 0.000 1.185 172 R HN -0.002 nan 8.270 nan 0.000 0.484 173 D N 1.598 122.090 120.400 0.154 0.000 2.581 173 D HA -0.107 4.533 4.640 -0.000 0.000 0.238 173 D C -0.760 175.669 176.300 0.215 0.000 1.145 173 D CA 0.959 55.047 54.000 0.147 0.000 0.866 173 D CB 0.129 41.025 40.800 0.160 0.000 1.151 173 D HN 0.178 nan 8.370 nan 0.000 0.500 174 F N 4.575 124.476 119.950 -0.082 0.000 2.300 174 F HA 0.222 4.749 4.527 -0.000 0.000 0.364 174 F C -0.998 174.721 175.800 -0.134 0.000 1.090 174 F CA -0.976 56.980 58.000 -0.073 0.000 1.200 174 F CB -0.266 38.661 39.000 -0.122 0.000 1.493 174 F HN 0.153 nan 8.300 nan 0.000 0.518 175 Y N 5.915 126.068 120.300 -0.245 0.000 2.299 175 Y HA 0.538 5.088 4.550 -0.000 0.000 0.326 175 Y C 0.505 176.130 175.900 -0.457 0.000 1.164 175 Y CA -0.345 57.585 58.100 -0.284 0.000 1.234 175 Y CB 1.106 39.475 38.460 -0.151 0.000 1.219 175 Y HN 0.543 nan 8.280 nan 0.000 0.497 176 M N 0.150 119.616 119.600 -0.225 0.000 2.644 176 M HA 0.646 5.126 4.480 -0.000 0.000 0.273 176 M C -0.966 175.262 176.300 -0.121 0.000 1.253 176 M CA -1.055 54.093 55.300 -0.253 0.000 0.852 176 M CB 2.052 34.391 32.600 -0.435 0.000 1.708 176 M HN 0.470 nan 8.290 nan 0.000 0.471 177 S N 0.926 116.570 115.700 -0.093 0.000 2.669 177 S HA 0.710 5.180 4.470 -0.000 0.000 0.270 177 S C 1.084 175.651 174.600 -0.055 0.000 1.225 177 S CA -0.179 57.987 58.200 -0.057 0.000 0.991 177 S CB 1.354 64.524 63.200 -0.049 0.000 0.987 177 S HN 0.991 nan 8.310 nan 0.000 0.552 178 A N 1.409 124.201 122.820 -0.047 0.000 1.873 178 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 178 A C 2.174 179.740 177.584 -0.029 0.000 1.193 178 A CA 1.908 53.922 52.037 -0.038 0.000 0.629 178 A CB -1.093 17.881 19.000 -0.043 0.000 0.826 178 A HN 0.907 nan 8.150 nan 0.000 0.447 179 K N -0.558 119.822 120.400 -0.034 0.000 2.063 179 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 179 K C 2.056 178.656 176.600 0.000 0.000 1.048 179 K CA 1.766 58.042 56.287 -0.018 0.000 0.928 179 K CB -0.204 32.282 32.500 -0.023 0.000 0.713 179 K HN 0.653 nan 8.250 nan 0.000 0.442 180 E N 0.240 120.435 120.200 -0.009 0.000 2.051 180 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 180 E C 2.008 178.638 176.600 0.050 0.000 0.991 180 E CA 1.138 57.544 56.400 0.011 0.000 0.799 180 E CB -0.123 29.549 29.700 -0.046 0.000 0.748 180 E HN 0.346 nan 8.360 nan 0.000 0.449 181 A N 1.483 124.307 122.820 0.007 0.000 1.972 181 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 181 A C 2.067 179.699 177.584 0.080 0.000 1.169 181 A CA 1.250 53.309 52.037 0.036 0.000 0.635 181 A CB -0.270 18.719 19.000 -0.019 0.000 0.810 181 A HN -0.032 nan 8.150 nan 0.000 0.446 182 K N 0.596 121.021 120.400 0.042 0.000 2.031 182 K HA -0.158 4.162 4.320 -0.000 0.000 0.205 182 K C 2.013 178.638 176.600 0.042 0.000 1.049 182 K CA 1.729 58.031 56.287 0.025 0.000 0.939 182 K CB -0.343 32.161 32.500 0.006 0.000 0.717 182 K HN 0.806 nan 8.250 nan 0.000 0.438 183 E N -1.257 118.978 120.200 0.058 0.000 2.153 183 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 183 E C 1.853 178.496 176.600 0.072 0.000 0.988 183 E CA 0.987 57.419 56.400 0.053 0.000 0.811 183 E CB -0.590 29.144 29.700 0.058 0.000 0.746 183 E HN 0.331 nan 8.360 nan 0.000 0.466 184 Y N 1.157 121.470 120.300 0.021 0.000 2.516 184 Y HA 0.095 4.645 4.550 0.000 0.000 0.291 184 Y C 1.486 177.400 175.900 0.023 0.000 1.131 184 Y CA 1.441 59.570 58.100 0.048 0.000 1.281 184 Y CB 0.396 38.912 38.460 0.094 0.000 1.013 184 Y HN 0.269 nan 8.280 nan 0.000 0.554 185 G N -0.315 108.539 108.800 0.091 0.000 2.131 185 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.223 185 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.223 185 G C 0.735 175.670 174.900 0.058 0.000 0.990 185 G CA 0.371 45.485 45.100 0.023 0.000 0.671 185 G HN 0.404 nan 8.290 nan 0.000 0.521 186 L N -0.051 121.240 121.223 0.114 0.000 2.375 186 L HA 0.406 4.746 4.340 -0.000 0.000 0.215 186 L C 1.628 178.481 176.870 -0.028 0.000 1.108 186 L CA 1.030 55.903 54.840 0.055 0.000 0.830 186 L CB -0.164 41.938 42.059 0.072 0.000 0.959 186 L HN 0.594 nan 8.230 nan 0.000 0.457 187 I N -5.685 114.864 120.570 -0.035 0.000 3.042 187 I HA 0.400 4.570 4.170 -0.000 0.000 0.310 187 I C -0.285 175.767 176.117 -0.109 0.000 1.117 187 I CA -0.853 60.390 61.300 -0.096 0.000 1.003 187 I CB 1.937 39.890 38.000 -0.077 0.000 1.228 187 I HN -0.218 nan 8.210 nan 0.000 0.443 188 D N 1.094 121.380 120.400 -0.189 0.000 2.468 188 D HA 0.133 4.774 4.640 -0.000 0.000 0.243 188 D C 0.121 176.360 176.300 -0.102 0.000 0.994 188 D CA 0.978 54.878 54.000 -0.166 0.000 0.932 188 D CB 0.553 41.200 40.800 -0.256 0.000 1.078 188 D HN 0.439 nan 8.370 nan 0.000 0.473 189 K N 0.582 120.918 120.400 -0.108 0.000 2.328 189 K HA 0.510 4.830 4.320 -0.000 0.000 0.246 189 K C -1.435 175.235 176.600 0.117 0.000 0.955 189 K CA -0.582 55.737 56.287 0.054 0.000 0.817 189 K CB 2.891 35.509 32.500 0.196 0.000 1.208 189 K HN -0.265 nan 8.250 nan 0.000 0.432 190 V N 4.803 124.776 119.914 0.099 0.000 2.378 190 V HA 0.310 4.430 4.120 -0.000 0.000 0.288 190 V C 0.035 176.177 176.094 0.080 0.000 1.016 190 V CA -0.896 61.452 62.300 0.080 0.000 0.840 190 V CB 1.199 33.036 31.823 0.023 0.000 0.994 190 V HN 0.706 nan 8.190 nan 0.000 0.431 191 L N 5.006 126.278 121.223 0.082 0.000 2.476 191 L HA 0.380 4.720 4.340 -0.000 0.000 0.264 191 L C 0.548 177.430 176.870 0.021 0.000 1.224 191 L CA 0.291 55.150 54.840 0.032 0.000 0.821 191 L CB 0.323 42.377 42.059 -0.009 0.000 1.101 191 L HN 0.841 nan 8.230 nan 0.000 0.488 192 Q N 0.000 119.808 119.800 0.014 0.000 2.315 192 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 192 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 192 Q CB 0.000 28.743 28.738 0.009 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481