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 1ook_1_G DATA FIRST_RESID 1 DATA SEQUENCE HPIcEVSKVA SHLEVNcDKR NLTALPPDLP KDTTILHLSE NLLYTFSLAT DATA SEQUENCE LMPYTRLTQL NLDRAELTKL QVDGTLPVLG TLDLSHNQLQ SLPLLGQTLP DATA SEQUENCE ALTVLDVSFN RLTSLPLGAL RGLGELQELY LKGNELKTLP PGLLTPTPKL DATA SEQUENCE EKLSLANNNL TELPAGLLNG LENLDTLLLQ ENSLYTIPKG FFGSHLLPFA DATA SEQUENCE FLHGNPWLcN cEILYFRRWL QDNAENVYVW KQGVDVKAMT SNVASVQcDN DATA SEQUENCE SDKFPVYKYP GKGcPTLGDE GDTDLXDYXP EEDT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.344 175.328 0.027 0.000 0.993 1 H CA 0.000 56.069 56.048 0.035 0.000 1.023 1 H CB 0.000 29.781 29.762 0.031 0.000 1.292 2 P HA -0.016 nan 4.420 nan 0.000 0.225 2 P C 0.549 177.861 177.300 0.019 0.000 1.148 2 P CA 1.215 64.308 63.100 -0.012 0.000 0.779 2 P CB 0.199 31.895 31.700 -0.007 0.000 0.780 3 I N -2.831 117.772 120.570 0.054 0.000 3.136 3 I HA 0.011 4.181 4.170 -0.000 0.000 0.262 3 I C 1.135 177.283 176.117 0.053 0.000 1.132 3 I CA 0.649 61.976 61.300 0.045 0.000 1.450 3 I CB -0.814 37.212 38.000 0.044 0.000 1.315 3 I HN -0.119 nan 8.210 nan 0.000 0.460 4 c N 0.893 119.540 118.600 0.078 0.000 2.354 4 c HA 0.539 5.109 4.570 -0.000 0.000 0.381 4 c C 0.160 174.319 174.090 0.115 0.000 1.240 4 c CA -0.870 55.505 56.329 0.078 0.000 2.089 4 c CB 0.847 43.398 42.510 0.068 0.000 2.234 4 c HN 0.250 nan 8.230 nan 0.000 0.544 5 E N 0.639 120.896 120.200 0.095 0.000 2.231 5 E HA 0.584 4.933 4.350 -0.000 0.000 0.277 5 E C -1.004 175.646 176.600 0.082 0.000 0.999 5 E CA -0.238 56.226 56.400 0.107 0.000 0.827 5 E CB 1.438 31.180 29.700 0.070 0.000 1.101 5 E HN 0.396 nan 8.360 nan 0.000 0.393 6 V N 1.514 121.463 119.914 0.058 0.000 2.604 6 V HA 0.550 4.670 4.120 -0.000 0.000 0.305 6 V C -0.227 175.856 176.094 -0.017 0.000 1.043 6 V CA -0.602 61.677 62.300 -0.034 0.000 0.888 6 V CB 2.047 33.729 31.823 -0.235 0.000 0.995 6 V HN 0.624 nan 8.190 nan 0.000 0.429 7 S N 3.724 119.424 115.700 -0.001 0.000 2.541 7 S HA 0.722 5.192 4.470 -0.000 0.000 0.271 7 S C -1.214 173.394 174.600 0.014 0.000 1.133 7 S CA -1.025 57.182 58.200 0.012 0.000 0.876 7 S CB 2.270 65.489 63.200 0.032 0.000 1.105 7 S HN 0.823 nan 8.310 nan 0.000 0.470 8 K N 0.229 120.634 120.400 0.008 0.000 2.443 8 K HA 0.911 5.230 4.320 -0.000 0.000 0.251 8 K C -1.334 175.267 176.600 0.002 0.000 0.972 8 K CA -1.005 55.286 56.287 0.007 0.000 0.833 8 K CB 1.945 34.439 32.500 -0.010 0.000 1.317 8 K HN 0.585 nan 8.250 nan 0.000 0.441 9 V N -0.825 119.082 119.914 -0.013 0.000 2.852 9 V HA 0.326 4.446 4.120 -0.000 0.000 0.256 9 V C -0.403 175.642 176.094 -0.081 0.000 1.816 9 V CA 0.608 62.891 62.300 -0.028 0.000 0.898 9 V CB 1.105 32.930 31.823 0.002 0.000 1.373 9 V HN 1.507 nan 8.190 nan 0.000 0.447 10 A N 4.071 126.823 122.820 -0.114 0.000 3.420 10 A HA -0.159 4.161 4.320 -0.000 0.000 0.269 10 A C 1.717 179.031 177.584 -0.450 0.000 1.122 10 A CA 2.758 54.664 52.037 -0.219 0.000 1.023 10 A CB -2.043 16.863 19.000 -0.158 0.000 1.099 10 A HN 2.883 nan 8.150 nan 0.000 0.860 11 S N -3.200 112.320 115.700 -0.301 0.000 2.372 11 S HA -0.201 4.269 4.470 -0.000 0.000 0.257 11 S C 0.011 174.489 174.600 -0.202 0.000 1.282 11 S CA 1.294 59.344 58.200 -0.250 0.000 1.305 11 S CB -1.903 61.153 63.200 -0.240 0.000 1.614 11 S HN 1.612 nan 8.310 nan 0.000 0.631 12 H N 1.733 120.806 119.070 0.005 0.000 2.527 12 H HA 0.481 5.037 4.556 -0.000 0.000 0.321 12 H C 0.283 175.614 175.328 0.006 0.000 1.087 12 H CA -0.153 55.899 56.048 0.006 0.000 1.337 12 H CB 0.546 30.313 29.762 0.008 0.000 1.440 12 H HN 0.229 nan 8.280 nan 0.000 0.490 13 L N 2.233 123.531 121.223 0.125 0.000 2.307 13 L HA 0.264 4.604 4.340 -0.000 0.000 0.282 13 L C 0.659 177.565 176.870 0.061 0.000 1.051 13 L CA -0.018 54.864 54.840 0.069 0.000 0.804 13 L CB 1.102 43.190 42.059 0.048 0.000 1.197 13 L HN 0.697 nan 8.230 nan 0.000 0.431 14 E N 2.783 123.013 120.200 0.051 0.000 2.235 14 E HA 0.421 4.771 4.350 -0.000 0.000 0.252 14 E C -1.557 175.079 176.600 0.060 0.000 0.886 14 E CA -0.451 55.977 56.400 0.048 0.000 0.767 14 E CB 1.751 31.507 29.700 0.093 0.000 1.205 14 E HN 0.329 nan 8.360 nan 0.000 0.421 15 V N 4.201 124.136 119.914 0.034 0.000 2.439 15 V HA 0.288 4.408 4.120 -0.000 0.000 0.282 15 V C -0.063 176.098 176.094 0.111 0.000 1.039 15 V CA -0.831 61.500 62.300 0.052 0.000 0.913 15 V CB 1.378 33.216 31.823 0.025 0.000 0.983 15 V HN 0.617 nan 8.190 nan 0.000 0.460 16 N N 2.944 121.721 118.700 0.128 0.000 2.564 16 N HA 0.311 5.051 4.740 -0.000 0.000 0.248 16 N C -0.305 175.250 175.510 0.075 0.000 0.986 16 N CA -0.435 52.704 53.050 0.148 0.000 0.921 16 N CB 1.015 39.559 38.487 0.095 0.000 1.136 16 N HN 0.643 nan 8.380 nan 0.000 0.509 17 c N 1.709 120.346 118.600 0.061 0.000 2.563 17 c HA 0.339 4.909 4.570 -0.000 0.000 0.307 17 c C -0.061 174.033 174.090 0.007 0.000 1.371 17 c CA -0.837 55.508 56.329 0.027 0.000 1.772 17 c CB -1.854 40.664 42.510 0.014 0.000 2.283 17 c HN 0.613 nan 8.230 nan 0.000 0.570 18 D N 1.662 122.066 120.400 0.006 0.000 2.443 18 D HA 0.047 4.687 4.640 -0.000 0.000 0.239 18 D C 0.607 176.892 176.300 -0.026 0.000 1.136 18 D CA 0.705 54.693 54.000 -0.020 0.000 0.879 18 D CB 0.364 41.141 40.800 -0.038 0.000 1.195 18 D HN 0.246 nan 8.370 nan 0.000 0.443 19 K N 0.988 121.366 120.400 -0.037 0.000 3.278 19 K HA -0.260 4.060 4.320 -0.000 0.000 0.270 19 K C -0.104 176.481 176.600 -0.024 0.000 0.955 19 K CA 0.474 56.740 56.287 -0.034 0.000 0.723 19 K CB -0.553 31.926 32.500 -0.035 0.000 1.382 19 K HN 0.413 nan 8.250 nan 0.000 0.461 20 R N 0.555 121.042 120.500 -0.021 0.000 2.662 20 R HA 0.115 4.455 4.340 -0.000 0.000 0.396 20 R C -0.125 176.168 176.300 -0.011 0.000 1.096 20 R CA -0.532 55.561 56.100 -0.011 0.000 1.081 20 R CB 0.303 30.602 30.300 -0.002 0.000 1.382 20 R HN 0.273 nan 8.270 nan 0.000 0.580 21 N N 1.429 120.118 118.700 -0.019 0.000 2.708 21 N HA -0.203 4.537 4.740 -0.000 0.000 0.251 21 N C -0.562 174.939 175.510 -0.015 0.000 1.017 21 N CA 1.016 54.056 53.050 -0.017 0.000 0.742 21 N CB -1.064 37.423 38.487 -0.000 0.000 0.943 21 N HN 0.367 nan 8.380 nan 0.000 0.539 22 L N -0.000 121.207 121.223 -0.026 0.000 2.350 22 L HA 0.261 4.601 4.340 -0.000 0.000 0.275 22 L C 1.820 178.672 176.870 -0.030 0.000 1.099 22 L CA -0.085 54.747 54.840 -0.013 0.000 0.808 22 L CB 1.045 43.101 42.059 -0.004 0.000 1.149 22 L HN 0.170 nan 8.230 nan 0.000 0.442 23 T N -2.003 112.553 114.554 0.003 0.000 3.040 23 T HA 0.611 4.961 4.350 -0.000 0.000 0.266 23 T C 0.130 174.866 174.700 0.060 0.000 1.005 23 T CA 0.128 62.233 62.100 0.008 0.000 0.906 23 T CB 0.563 69.461 68.868 0.050 0.000 1.082 23 T HN 0.674 nan 8.240 nan 0.000 0.531 24 A N 1.504 124.369 122.820 0.075 0.000 2.566 24 A HA 0.638 4.958 4.320 -0.000 0.000 0.290 24 A C -1.169 176.485 177.584 0.116 0.000 1.071 24 A CA -1.303 50.799 52.037 0.109 0.000 0.658 24 A CB 0.347 19.375 19.000 0.047 0.000 1.285 24 A HN 0.591 nan 8.150 nan 0.000 0.427 25 L N -0.333 120.974 121.223 0.140 0.000 2.455 25 L HA 0.485 4.825 4.340 -0.000 0.000 0.272 25 L C -2.213 174.691 176.870 0.056 0.000 1.174 25 L CA -1.292 53.610 54.840 0.104 0.000 0.869 25 L CB -0.975 41.138 42.059 0.089 0.000 1.130 25 L HN 0.344 nan 8.230 nan 0.000 0.474 26 P HA 0.065 nan 4.420 nan 0.000 0.271 26 P C -2.404 174.935 177.300 0.065 0.000 1.228 26 P CA -0.502 62.629 63.100 0.051 0.000 0.797 26 P CB -0.414 31.316 31.700 0.050 0.000 0.914 27 P HA 0.024 nan 4.420 nan 0.000 0.265 27 P C -0.923 176.437 177.300 0.100 0.000 1.222 27 P CA 0.363 63.507 63.100 0.072 0.000 0.767 27 P CB -0.168 31.566 31.700 0.057 0.000 0.801 28 D N 2.347 122.823 120.400 0.127 0.000 7.005 28 D HA -0.203 4.437 4.640 -0.000 0.000 0.164 28 D C 0.020 176.430 176.300 0.183 0.000 0.981 28 D CA 1.191 55.291 54.000 0.167 0.000 0.957 28 D CB 0.021 40.871 40.800 0.083 0.000 1.456 28 D HN 0.285 nan 8.370 nan 0.000 0.826 29 L N 2.873 124.296 121.223 0.334 0.000 2.365 29 L HA 0.414 4.754 4.340 -0.000 0.000 0.267 29 L C -1.854 175.168 176.870 0.253 0.000 1.033 29 L CA -2.159 52.861 54.840 0.299 0.000 0.802 29 L CB 0.556 42.798 42.059 0.304 0.000 1.267 29 L HN 0.044 nan 8.230 nan 0.000 0.457 30 P HA -0.082 nan 4.420 nan 0.000 0.257 30 P C -0.051 177.232 177.300 -0.028 0.000 1.162 30 P CA 0.302 63.422 63.100 0.034 0.000 0.762 30 P CB 0.268 31.983 31.700 0.026 0.000 0.753 31 K N 2.338 122.620 120.400 -0.197 0.000 2.281 31 K HA -0.130 4.190 4.320 -0.000 0.000 0.203 31 K C 0.106 176.625 176.600 -0.134 0.000 1.046 31 K CA 1.342 57.417 56.287 -0.353 0.000 0.938 31 K CB -0.104 32.238 32.500 -0.264 0.000 0.737 31 K HN 0.289 nan 8.250 nan 0.000 0.458 32 D N 1.839 122.219 120.400 -0.033 0.000 2.738 32 D HA 0.084 4.724 4.640 -0.000 0.000 0.246 32 D C -0.688 175.654 176.300 0.070 0.000 1.270 32 D CA 0.074 54.087 54.000 0.021 0.000 0.833 32 D CB 0.786 41.590 40.800 0.007 0.000 1.040 32 D HN 0.093 nan 8.370 nan 0.000 0.487 33 T N 0.052 114.685 114.554 0.133 0.000 2.832 33 T HA 0.181 4.531 4.350 -0.000 0.000 0.296 33 T C 1.696 176.454 174.700 0.097 0.000 0.968 33 T CA -0.053 62.124 62.100 0.129 0.000 1.107 33 T CB 1.629 70.608 68.868 0.185 0.000 0.916 33 T HN 0.201 nan 8.240 nan 0.000 0.517 34 T N 0.439 115.025 114.554 0.054 0.000 3.056 34 T HA 0.331 4.681 4.350 -0.000 0.000 0.241 34 T C 0.652 175.322 174.700 -0.051 0.000 1.006 34 T CA 0.028 62.135 62.100 0.012 0.000 1.115 34 T CB 0.049 68.924 68.868 0.011 0.000 0.939 34 T HN 0.481 nan 8.240 nan 0.000 0.462 35 I N 2.045 122.572 120.570 -0.072 0.000 2.377 35 I HA 0.588 4.758 4.170 -0.000 0.000 0.293 35 I C -1.384 174.575 176.117 -0.263 0.000 0.987 35 I CA -1.309 59.879 61.300 -0.187 0.000 1.185 35 I CB 2.094 39.995 38.000 -0.165 0.000 1.341 35 I HN 0.094 nan 8.210 nan 0.000 0.455 36 L N 6.895 127.896 121.223 -0.371 0.000 2.404 36 L HA 0.439 4.779 4.340 -0.000 0.000 0.272 36 L C -1.046 175.584 176.870 -0.400 0.000 0.980 36 L CA -0.229 54.424 54.840 -0.310 0.000 0.836 36 L CB 0.895 42.834 42.059 -0.199 0.000 1.238 36 L HN 0.441 nan 8.230 nan 0.000 0.408 37 H N 7.456 126.490 119.070 -0.060 0.000 2.661 37 H HA 0.373 4.929 4.556 -0.000 0.000 0.290 37 H C -0.062 175.216 175.328 -0.083 0.000 1.082 37 H CA -0.249 55.758 56.048 -0.068 0.000 1.234 37 H CB 1.476 31.209 29.762 -0.049 0.000 1.387 37 H HN 0.601 nan 8.280 nan 0.000 0.476 38 L N 2.096 123.298 121.223 -0.035 0.000 3.062 38 L HA 0.151 4.491 4.340 -0.000 0.000 0.255 38 L C 0.461 177.273 176.870 -0.097 0.000 1.274 38 L CA -0.080 54.705 54.840 -0.091 0.000 1.047 38 L CB 0.226 42.165 42.059 -0.199 0.000 1.402 38 L HN 0.268 nan 8.230 nan 0.000 0.550 39 S N 0.241 115.913 115.700 -0.047 0.000 2.579 39 S HA 0.078 4.548 4.470 -0.000 0.000 0.275 39 S C 0.809 175.369 174.600 -0.067 0.000 1.345 39 S CA -0.318 57.847 58.200 -0.058 0.000 1.031 39 S CB 0.650 63.828 63.200 -0.037 0.000 0.892 39 S HN 0.434 nan 8.310 nan 0.000 0.529 40 E N -0.210 119.946 120.200 -0.074 0.000 2.660 40 E HA -0.262 4.088 4.350 -0.000 0.000 0.260 40 E C -0.060 176.492 176.600 -0.079 0.000 1.122 40 E CA 0.304 56.660 56.400 -0.073 0.000 0.755 40 E CB -1.207 28.453 29.700 -0.066 0.000 1.345 40 E HN 0.459 nan 8.360 nan 0.000 0.421 41 N N -0.135 118.504 118.700 -0.102 0.000 2.645 41 N HA 0.412 5.152 4.740 -0.000 0.000 0.308 41 N C 0.587 175.988 175.510 -0.181 0.000 1.335 41 N CA -0.238 52.743 53.050 -0.114 0.000 0.909 41 N CB 0.388 38.809 38.487 -0.109 0.000 1.109 41 N HN -0.000 nan 8.380 nan 0.000 0.555 42 L N 1.554 122.632 121.223 -0.242 0.000 2.999 42 L HA 0.390 4.730 4.340 -0.000 0.000 0.263 42 L C -0.306 176.164 176.870 -0.667 0.000 1.320 42 L CA -0.014 54.515 54.840 -0.519 0.000 0.913 42 L CB 0.050 41.898 42.059 -0.351 0.000 1.296 42 L HN 0.132 nan 8.230 nan 0.000 0.546 43 L N -0.084 120.885 121.223 -0.424 0.000 2.536 43 L HA 0.166 4.506 4.340 -0.000 0.000 0.242 43 L C 0.918 177.688 176.870 -0.166 0.000 1.280 43 L CA -0.304 54.413 54.840 -0.206 0.000 1.221 43 L CB -0.640 41.364 42.059 -0.091 0.000 1.449 43 L HN 0.381 nan 8.230 nan 0.000 0.405 44 Y N -0.168 120.169 120.300 0.061 0.000 2.207 44 Y HA -0.147 4.403 4.550 -0.000 0.000 0.287 44 Y C 1.197 177.138 175.900 0.069 0.000 1.156 44 Y CA 0.624 58.754 58.100 0.051 0.000 1.182 44 Y CB -0.096 38.386 38.460 0.038 0.000 0.979 44 Y HN 0.316 nan 8.280 nan 0.000 0.521 45 T N 0.081 114.762 114.554 0.212 0.000 2.886 45 T HA 0.470 4.820 4.350 -0.000 0.000 0.292 45 T C -1.676 173.152 174.700 0.214 0.000 1.012 45 T CA -0.514 61.690 62.100 0.172 0.000 0.982 45 T CB 1.825 70.770 68.868 0.128 0.000 1.018 45 T HN -0.064 nan 8.240 nan 0.000 0.451 46 F N 1.626 121.582 119.950 0.011 0.000 2.574 46 F HA 0.598 5.125 4.527 -0.000 0.000 0.313 46 F C -0.450 175.348 175.800 -0.004 0.000 1.130 46 F CA -0.605 57.391 58.000 -0.006 0.000 0.936 46 F CB 2.026 41.014 39.000 -0.021 0.000 1.219 46 F HN 0.487 nan 8.300 nan 0.000 0.445 47 S N 6.075 121.389 115.700 -0.643 0.000 2.433 47 S HA 0.431 4.901 4.470 -0.000 0.000 0.310 47 S C 0.983 175.304 174.600 -0.466 0.000 1.097 47 S CA -0.644 57.319 58.200 -0.395 0.000 1.103 47 S CB 0.662 63.685 63.200 -0.294 0.000 0.992 47 S HN 0.792 nan 8.310 nan 0.000 0.469 48 L N 4.445 125.590 121.223 -0.131 0.000 2.083 48 L HA -0.057 4.283 4.340 -0.000 0.000 0.209 48 L C 2.816 179.651 176.870 -0.058 0.000 1.083 48 L CA 1.442 56.274 54.840 -0.013 0.000 0.752 48 L CB -0.699 41.391 42.059 0.052 0.000 0.899 48 L HN 0.820 nan 8.230 nan 0.000 0.433 49 A N -0.285 122.490 122.820 -0.074 0.000 2.084 49 A HA -0.195 4.125 4.320 -0.000 0.000 0.221 49 A C 2.181 179.727 177.584 -0.063 0.000 1.161 49 A CA 2.106 54.112 52.037 -0.051 0.000 0.653 49 A CB -0.851 18.120 19.000 -0.048 0.000 0.802 49 A HN 0.450 nan 8.150 nan 0.000 0.457 50 T N -0.292 114.176 114.554 -0.144 0.000 3.113 50 T HA 0.116 4.466 4.350 -0.000 0.000 0.263 50 T C 1.215 175.878 174.700 -0.062 0.000 1.143 50 T CA 0.851 62.866 62.100 -0.140 0.000 1.090 50 T CB -0.167 68.520 68.868 -0.301 0.000 0.922 50 T HN 0.420 nan 8.240 nan 0.000 0.521 51 L N -0.429 120.774 121.223 -0.032 0.000 2.693 51 L HA 0.341 4.681 4.340 -0.000 0.000 0.235 51 L C 2.073 179.010 176.870 0.113 0.000 1.127 51 L CA -0.165 54.677 54.840 0.003 0.000 0.914 51 L CB -0.291 41.768 42.059 -0.000 0.000 1.193 51 L HN 0.167 nan 8.230 nan 0.000 0.502 52 M N 0.972 120.620 119.600 0.080 0.000 2.186 52 M HA -0.202 4.278 4.480 -0.000 0.000 0.249 52 M C -1.131 175.245 176.300 0.126 0.000 1.081 52 M CA 2.341 57.688 55.300 0.079 0.000 1.072 52 M CB -1.129 31.500 32.600 0.048 0.000 1.318 52 M HN 0.035 nan 8.290 nan 0.000 0.405 53 P HA -0.010 nan 4.420 nan 0.000 0.335 53 P C -0.596 176.871 177.300 0.278 0.000 1.379 53 P CA 0.142 63.333 63.100 0.151 0.000 0.794 53 P CB -0.103 31.630 31.700 0.054 0.000 1.849 54 Y N -2.035 118.268 120.300 0.005 0.000 2.973 54 Y HA -0.206 4.344 4.550 -0.000 0.000 0.210 54 Y C 1.304 177.207 175.900 0.005 0.000 1.191 54 Y CA 0.775 58.879 58.100 0.005 0.000 0.991 54 Y CB -3.130 35.334 38.460 0.007 0.000 1.231 54 Y HN 0.213 nan 8.280 nan 0.000 0.504 55 T N -3.324 111.286 114.554 0.094 0.000 3.202 55 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 55 T C 1.248 175.982 174.700 0.057 0.000 1.183 55 T CA 1.213 63.352 62.100 0.065 0.000 1.055 55 T CB -0.095 68.792 68.868 0.032 0.000 0.898 55 T HN 0.645 nan 8.240 nan 0.000 0.555 56 R N -0.252 120.292 120.500 0.073 0.000 2.577 56 R HA 0.368 4.708 4.340 -0.000 0.000 0.344 56 R C -0.402 175.929 176.300 0.052 0.000 1.037 56 R CA -0.538 55.598 56.100 0.059 0.000 1.102 56 R CB 0.262 30.601 30.300 0.065 0.000 1.313 56 R HN 0.278 nan 8.270 nan 0.000 0.561 57 L N 1.673 122.932 121.223 0.061 0.000 2.361 57 L HA 0.099 4.438 4.340 -0.000 0.000 0.278 57 L C 1.116 177.982 176.870 -0.006 0.000 1.113 57 L CA 0.876 55.731 54.840 0.026 0.000 0.849 57 L CB 1.261 43.339 42.059 0.031 0.000 1.155 57 L HN 0.130 nan 8.230 nan 0.000 0.452 58 T N 0.625 115.156 114.554 -0.038 0.000 2.987 58 T HA 0.237 4.587 4.350 -0.000 0.000 0.248 58 T C 0.528 175.194 174.700 -0.058 0.000 0.997 58 T CA -0.059 62.011 62.100 -0.049 0.000 1.013 58 T CB 0.035 68.857 68.868 -0.076 0.000 1.077 58 T HN 0.566 nan 8.240 nan 0.000 0.483 59 Q N 1.027 120.777 119.800 -0.083 0.000 2.325 59 Q HA 0.672 5.012 4.340 -0.000 0.000 0.270 59 Q C -2.013 173.906 176.000 -0.134 0.000 1.020 59 Q CA -0.830 54.916 55.803 -0.095 0.000 0.785 59 Q CB 2.608 31.286 28.738 -0.101 0.000 1.259 59 Q HN 0.258 nan 8.270 nan 0.000 0.452 60 L N 3.281 124.441 121.223 -0.105 0.000 2.343 60 L HA 0.461 4.801 4.340 -0.000 0.000 0.278 60 L C -1.412 175.392 176.870 -0.109 0.000 0.996 60 L CA -0.240 54.526 54.840 -0.124 0.000 0.831 60 L CB 1.450 43.456 42.059 -0.089 0.000 1.232 60 L HN 0.522 nan 8.230 nan 0.000 0.413 61 N N 6.702 125.329 118.700 -0.121 0.000 2.511 61 N HA 0.366 5.106 4.740 -0.000 0.000 0.249 61 N C -0.499 174.944 175.510 -0.112 0.000 0.971 61 N CA -0.175 52.837 53.050 -0.063 0.000 0.938 61 N CB 1.726 40.247 38.487 0.057 0.000 1.131 61 N HN 0.646 nan 8.380 nan 0.000 0.505 62 L N 1.683 122.823 121.223 -0.138 0.000 3.154 62 L HA 0.181 4.521 4.340 -0.000 0.000 0.266 62 L C 0.341 177.140 176.870 -0.118 0.000 1.300 62 L CA -0.469 54.249 54.840 -0.203 0.000 1.028 62 L CB -0.061 41.813 42.059 -0.309 0.000 1.412 62 L HN 0.379 nan 8.230 nan 0.000 0.564 63 D N 0.118 120.482 120.400 -0.059 0.000 2.312 63 D HA 0.157 4.797 4.640 -0.000 0.000 0.248 63 D C 0.340 176.631 176.300 -0.015 0.000 1.086 63 D CA -0.600 53.397 54.000 -0.004 0.000 0.948 63 D CB 0.834 41.659 40.800 0.042 0.000 1.162 63 D HN 0.048 nan 8.370 nan 0.000 0.446 64 R N -0.585 119.932 120.500 0.029 0.000 3.741 64 R HA -0.185 4.155 4.340 -0.000 0.000 0.292 64 R C 0.186 176.460 176.300 -0.043 0.000 1.176 64 R CA 0.859 56.954 56.100 -0.007 0.000 0.794 64 R CB -2.154 28.106 30.300 -0.067 0.000 1.213 64 R HN 0.563 nan 8.270 nan 0.000 0.494 65 A N 1.272 124.057 122.820 -0.058 0.000 2.630 65 A HA 0.141 4.461 4.320 -0.000 0.000 0.290 65 A C 0.589 178.104 177.584 -0.116 0.000 1.267 65 A CA 0.187 52.157 52.037 -0.112 0.000 0.950 65 A CB -0.086 18.821 19.000 -0.154 0.000 1.144 65 A HN 0.461 nan 8.150 nan 0.000 0.527 66 E N -0.217 119.965 120.200 -0.030 0.000 2.106 66 E HA -0.240 4.110 4.350 -0.000 0.000 0.175 66 E C -0.444 176.193 176.600 0.062 0.000 1.448 66 E CA 0.388 56.813 56.400 0.043 0.000 0.672 66 E CB -1.887 27.883 29.700 0.117 0.000 1.057 66 E HN 0.619 nan 8.360 nan 0.000 0.321 67 L N 2.005 123.248 121.223 0.033 0.000 2.292 67 L HA 0.276 4.615 4.340 -0.000 0.000 0.284 67 L C 1.414 178.334 176.870 0.082 0.000 1.065 67 L CA 0.586 55.458 54.840 0.054 0.000 0.806 67 L CB 1.102 43.169 42.059 0.013 0.000 1.175 67 L HN 0.500 nan 8.230 nan 0.000 0.431 68 T N 0.526 115.144 114.554 0.108 0.000 2.958 68 T HA 0.173 4.523 4.350 -0.000 0.000 0.256 68 T C 0.359 175.103 174.700 0.073 0.000 0.983 68 T CA -0.242 61.909 62.100 0.085 0.000 0.924 68 T CB 0.170 69.090 68.868 0.087 0.000 1.136 68 T HN 0.497 nan 8.240 nan 0.000 0.506 69 K N 0.974 121.427 120.400 0.089 0.000 2.613 69 K HA 0.565 4.885 4.320 -0.000 0.000 0.248 69 K C -2.026 174.632 176.600 0.096 0.000 0.959 69 K CA -0.975 55.359 56.287 0.077 0.000 0.855 69 K CB 1.661 34.203 32.500 0.070 0.000 1.143 69 K HN 0.169 nan 8.250 nan 0.000 0.437 70 L N 4.155 125.429 121.223 0.085 0.000 2.287 70 L HA 0.345 4.685 4.340 -0.000 0.000 0.287 70 L C -0.862 176.053 176.870 0.075 0.000 1.022 70 L CA 0.067 54.974 54.840 0.112 0.000 0.814 70 L CB 1.536 43.654 42.059 0.099 0.000 1.217 70 L HN 0.608 nan 8.230 nan 0.000 0.420 71 Q N 4.454 124.292 119.800 0.063 0.000 2.377 71 Q HA 0.339 4.679 4.340 -0.000 0.000 0.249 71 Q C -0.801 175.210 176.000 0.019 0.000 1.005 71 Q CA -0.527 55.288 55.803 0.021 0.000 0.912 71 Q CB 1.462 30.191 28.738 -0.015 0.000 1.223 71 Q HN 0.507 nan 8.270 nan 0.000 0.459 72 V N 4.690 124.618 119.914 0.022 0.000 2.356 72 V HA 0.026 4.146 4.120 -0.000 0.000 0.258 72 V C 0.116 176.214 176.094 0.007 0.000 1.065 72 V CA 0.353 62.666 62.300 0.021 0.000 0.935 72 V CB 0.192 32.029 31.823 0.022 0.000 1.061 72 V HN 0.791 nan 8.190 nan 0.000 0.484 73 D N 3.464 123.864 120.400 -0.001 0.000 3.012 73 D HA 0.210 4.850 4.640 -0.000 0.000 0.230 73 D C 1.449 177.747 176.300 -0.002 0.000 1.477 73 D CA 0.561 54.557 54.000 -0.008 0.000 1.329 73 D CB -0.321 40.466 40.800 -0.023 0.000 0.951 73 D HN 0.518 nan 8.370 nan 0.000 0.224 74 G N 0.324 109.121 108.800 -0.004 0.000 2.224 74 G HA2 0.259 4.218 3.960 -0.000 0.000 0.357 74 G HA3 0.259 4.218 3.960 -0.000 0.000 0.357 74 G C -0.202 174.704 174.900 0.011 0.000 1.436 74 G CA 0.613 45.715 45.100 0.004 0.000 1.070 74 G HN 0.282 nan 8.290 nan 0.000 0.556 75 T N -0.450 114.114 114.554 0.017 0.000 2.894 75 T HA 0.522 4.871 4.350 -0.000 0.000 0.309 75 T C -0.465 174.251 174.700 0.026 0.000 1.208 75 T CA -0.432 61.679 62.100 0.019 0.000 1.016 75 T CB 1.675 70.552 68.868 0.015 0.000 1.192 75 T HN 0.335 nan 8.240 nan 0.000 0.491 76 L N 2.511 123.748 121.223 0.025 0.000 2.551 76 L HA 0.296 4.635 4.340 -0.000 0.000 0.248 76 L C -2.120 174.762 176.870 0.020 0.000 1.509 76 L CA -1.776 53.080 54.840 0.027 0.000 0.842 76 L CB 1.283 43.358 42.059 0.028 0.000 1.087 76 L HN 0.372 nan 8.230 nan 0.000 0.512 77 P HA -0.178 nan 4.420 nan 0.000 0.223 77 P C 1.250 178.557 177.300 0.011 0.000 1.140 77 P CA 1.089 64.198 63.100 0.014 0.000 0.783 77 P CB 0.282 31.991 31.700 0.014 0.000 0.759 78 V N -2.763 117.159 119.914 0.012 0.000 3.477 78 V HA 0.126 4.246 4.120 -0.000 0.000 0.297 78 V C 0.759 176.852 176.094 -0.002 0.000 1.433 78 V CA -0.468 61.836 62.300 0.006 0.000 1.052 78 V CB -0.222 31.607 31.823 0.010 0.000 0.895 78 V HN -0.006 nan 8.190 nan 0.000 0.438 79 L N 1.980 123.204 121.223 0.001 0.000 2.477 79 L HA 0.492 4.832 4.340 -0.000 0.000 0.272 79 L C 1.263 178.129 176.870 -0.008 0.000 1.157 79 L CA 1.098 55.934 54.840 -0.006 0.000 0.889 79 L CB 0.905 42.964 42.059 0.000 0.000 1.158 79 L HN 0.120 nan 8.230 nan 0.000 0.473 80 G N 2.905 111.696 108.800 -0.016 0.000 2.641 80 G HA2 0.054 4.014 3.960 -0.000 0.000 0.207 80 G HA3 0.054 4.014 3.960 -0.000 0.000 0.207 80 G C 0.283 175.181 174.900 -0.003 0.000 1.137 80 G CA 0.208 45.302 45.100 -0.010 0.000 0.824 80 G HN 0.545 nan 8.290 nan 0.000 0.547 81 T N 0.761 115.308 114.554 -0.012 0.000 2.824 81 T HA 0.579 4.929 4.350 -0.000 0.000 0.280 81 T C -1.470 173.221 174.700 -0.014 0.000 0.995 81 T CA -0.200 61.897 62.100 -0.005 0.000 1.009 81 T CB 2.255 71.117 68.868 -0.011 0.000 0.955 81 T HN 0.120 nan 8.240 nan 0.000 0.452 82 L N 3.513 124.734 121.223 -0.003 0.000 2.518 82 L HA 0.482 4.822 4.340 -0.000 0.000 0.262 82 L C -1.458 175.406 176.870 -0.010 0.000 0.982 82 L CA -0.582 54.251 54.840 -0.012 0.000 0.873 82 L CB 1.498 43.556 42.059 -0.002 0.000 1.198 82 L HN 0.471 nan 8.230 nan 0.000 0.427 83 D N 4.759 125.144 120.400 -0.026 0.000 2.317 83 D HA 0.350 4.990 4.640 -0.000 0.000 0.234 83 D C 0.129 176.413 176.300 -0.027 0.000 1.112 83 D CA 0.015 54.001 54.000 -0.024 0.000 0.840 83 D CB 1.109 41.895 40.800 -0.022 0.000 1.078 83 D HN 0.685 nan 8.370 nan 0.000 0.486 84 L N 2.593 123.808 121.223 -0.014 0.000 3.069 84 L HA 0.122 4.461 4.340 -0.000 0.000 0.271 84 L C 0.849 177.722 176.870 0.005 0.000 1.201 84 L CA -0.326 54.505 54.840 -0.014 0.000 1.015 84 L CB 0.273 42.325 42.059 -0.010 0.000 1.371 84 L HN 0.283 nan 8.230 nan 0.000 0.574 85 S N -1.146 114.564 115.700 0.017 0.000 2.584 85 S HA 0.079 4.549 4.470 -0.000 0.000 0.270 85 S C 0.659 175.326 174.600 0.111 0.000 1.346 85 S CA -0.083 58.130 58.200 0.021 0.000 1.018 85 S CB 0.228 63.439 63.200 0.018 0.000 0.899 85 S HN 0.457 nan 8.310 nan 0.000 0.542 86 H N 0.176 119.323 119.070 0.129 0.000 2.819 86 H HA -0.109 4.447 4.556 -0.000 0.000 0.315 86 H C -0.213 175.139 175.328 0.040 0.000 1.242 86 H CA 0.870 56.966 56.048 0.081 0.000 1.157 86 H CB -2.043 27.718 29.762 -0.002 0.000 1.451 86 H HN 0.656 nan 8.280 nan 0.000 0.430 87 N N 0.012 118.779 118.700 0.112 0.000 3.184 87 N HA 0.240 4.980 4.740 -0.000 0.000 0.353 87 N C 0.899 176.451 175.510 0.071 0.000 1.441 87 N CA -0.517 52.578 53.050 0.075 0.000 0.723 87 N CB 0.717 39.229 38.487 0.042 0.000 1.547 87 N HN 0.126 nan 8.380 nan 0.000 0.624 88 Q N 0.771 120.609 119.800 0.063 0.000 2.165 88 Q HA 0.370 4.710 4.340 -0.000 0.000 0.245 88 Q C -0.463 175.564 176.000 0.046 0.000 0.841 88 Q CA -0.229 55.610 55.803 0.060 0.000 1.078 88 Q CB 0.288 29.071 28.738 0.075 0.000 1.169 88 Q HN 0.417 nan 8.270 nan 0.000 0.475 89 L N 1.207 122.451 121.223 0.036 0.000 2.453 89 L HA 0.002 4.342 4.340 -0.000 0.000 0.272 89 L C 1.431 178.311 176.870 0.016 0.000 1.182 89 L CA 0.591 55.446 54.840 0.026 0.000 0.858 89 L CB 0.485 42.554 42.059 0.018 0.000 1.120 89 L HN 0.139 nan 8.230 nan 0.000 0.474 90 Q N 0.814 120.622 119.800 0.014 0.000 2.280 90 Q HA 0.151 4.491 4.340 -0.000 0.000 0.228 90 Q C 0.091 176.090 176.000 -0.001 0.000 0.857 90 Q CA 0.001 55.808 55.803 0.005 0.000 0.939 90 Q CB 1.230 29.973 28.738 0.008 0.000 1.114 90 Q HN 0.615 nan 8.270 nan 0.000 0.514 91 S N 0.548 116.249 115.700 0.002 0.000 2.571 91 S HA 0.408 4.878 4.470 -0.000 0.000 0.284 91 S C -1.296 173.304 174.600 -0.001 0.000 1.128 91 S CA -0.725 57.474 58.200 -0.002 0.000 0.970 91 S CB 1.148 64.349 63.200 0.002 0.000 1.039 91 S HN 0.224 nan 8.310 nan 0.000 0.485 92 L N 6.192 127.411 121.223 -0.008 0.000 2.462 92 L HA 0.455 4.795 4.340 -0.000 0.000 0.272 92 L C -2.347 174.523 176.870 -0.001 0.000 1.166 92 L CA -0.809 54.026 54.840 -0.008 0.000 0.880 92 L CB 0.141 42.191 42.059 -0.016 0.000 1.142 92 L HN 0.440 nan 8.230 nan 0.000 0.473 93 P HA 0.172 nan 4.420 nan 0.000 0.276 93 P C -0.994 176.311 177.300 0.007 0.000 1.230 93 P CA -0.100 63.007 63.100 0.012 0.000 0.776 93 P CB 0.498 32.211 31.700 0.020 0.000 0.888 94 L N 4.286 125.514 121.223 0.007 0.000 2.385 94 L HA 0.173 4.513 4.340 -0.000 0.000 0.285 94 L C 0.985 177.860 176.870 0.008 0.000 1.125 94 L CA 0.003 54.845 54.840 0.004 0.000 0.890 94 L CB -0.260 41.800 42.059 0.002 0.000 1.251 94 L HN 0.356 nan 8.230 nan 0.000 0.445 95 L N 2.390 123.617 121.223 0.007 0.000 2.628 95 L HA 0.181 4.520 4.340 -0.000 0.000 0.229 95 L C 2.139 179.013 176.870 0.007 0.000 1.137 95 L CA 0.008 54.854 54.840 0.010 0.000 0.909 95 L CB -0.125 41.941 42.059 0.012 0.000 1.137 95 L HN 0.757 nan 8.230 nan 0.000 0.470 96 G N 1.283 110.085 108.800 0.003 0.000 2.806 96 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.214 96 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.214 96 G C 1.394 176.296 174.900 0.003 0.000 1.331 96 G CA 0.897 45.998 45.100 0.002 0.000 0.807 96 G HN 0.474 nan 8.290 nan 0.000 0.644 97 Q N -0.063 119.739 119.800 0.003 0.000 2.364 97 Q HA -0.058 4.281 4.340 -0.000 0.000 0.209 97 Q C 2.076 178.080 176.000 0.006 0.000 0.977 97 Q CA 1.819 57.624 55.803 0.004 0.000 0.885 97 Q CB -0.977 27.763 28.738 0.003 0.000 0.941 97 Q HN 0.447 nan 8.270 nan 0.000 0.464 98 T N 0.825 115.384 114.554 0.008 0.000 3.010 98 T HA 0.225 4.575 4.350 -0.000 0.000 0.252 98 T C 0.793 175.501 174.700 0.013 0.000 1.047 98 T CA 0.259 62.365 62.100 0.011 0.000 1.140 98 T CB 0.197 69.074 68.868 0.014 0.000 0.885 98 T HN 0.158 nan 8.240 nan 0.000 0.464 99 L N 3.033 124.263 121.223 0.012 0.000 2.445 99 L HA 0.299 4.639 4.340 -0.000 0.000 0.252 99 L C -1.664 175.211 176.870 0.008 0.000 1.105 99 L CA -1.669 53.177 54.840 0.011 0.000 0.943 99 L CB 1.569 43.635 42.059 0.012 0.000 1.277 99 L HN 0.004 nan 8.230 nan 0.000 0.465 100 P HA -0.104 nan 4.420 nan 0.000 0.220 100 P C 0.987 178.290 177.300 0.004 0.000 1.152 100 P CA 0.760 63.862 63.100 0.005 0.000 0.812 100 P CB 0.580 32.283 31.700 0.005 0.000 0.792 101 A N -0.640 122.183 122.820 0.005 0.000 2.370 101 A HA 0.208 4.528 4.320 -0.000 0.000 0.238 101 A C 0.751 178.337 177.584 0.003 0.000 1.289 101 A CA -0.322 51.717 52.037 0.004 0.000 0.885 101 A CB -1.033 17.969 19.000 0.003 0.000 0.961 101 A HN 0.145 nan 8.150 nan 0.000 0.499 102 L N 1.129 122.354 121.223 0.004 0.000 2.410 102 L HA 0.307 4.647 4.340 -0.000 0.000 0.273 102 L C 1.442 178.316 176.870 0.008 0.000 1.152 102 L CA 1.477 56.321 54.840 0.006 0.000 0.855 102 L CB 1.012 43.076 42.059 0.008 0.000 1.129 102 L HN 0.365 nan 8.230 nan 0.000 0.463 103 T N 0.679 115.241 114.554 0.012 0.000 2.954 103 T HA 0.268 4.618 4.350 -0.000 0.000 0.252 103 T C 0.200 174.918 174.700 0.030 0.000 0.983 103 T CA 0.014 62.124 62.100 0.015 0.000 0.941 103 T CB 0.144 69.020 68.868 0.014 0.000 1.141 103 T HN 0.198 nan 8.240 nan 0.000 0.500 104 V N 2.627 122.567 119.914 0.044 0.000 2.443 104 V HA 0.695 4.814 4.120 -0.000 0.000 0.293 104 V C -1.352 174.794 176.094 0.085 0.000 1.021 104 V CA -0.952 61.400 62.300 0.087 0.000 0.848 104 V CB 1.541 33.423 31.823 0.098 0.000 0.998 104 V HN 0.441 nan 8.190 nan 0.000 0.424 105 L N 4.344 125.633 121.223 0.111 0.000 2.349 105 L HA 0.773 5.113 4.340 -0.000 0.000 0.278 105 L C -1.024 175.943 176.870 0.162 0.000 0.996 105 L CA 0.056 54.950 54.840 0.090 0.000 0.825 105 L CB 1.729 43.814 42.059 0.043 0.000 1.243 105 L HN 0.640 nan 8.230 nan 0.000 0.412 106 D N 3.855 124.320 120.400 0.109 0.000 2.462 106 D HA 0.374 5.013 4.640 -0.000 0.000 0.245 106 D C -0.689 175.628 176.300 0.029 0.000 1.122 106 D CA -0.150 53.911 54.000 0.101 0.000 0.864 106 D CB 1.564 42.343 40.800 -0.035 0.000 1.098 106 D HN 0.310 nan 8.370 nan 0.000 0.541 107 V N 2.630 122.555 119.914 0.018 0.000 2.854 107 V HA 0.189 4.309 4.120 -0.000 0.000 0.366 107 V C 0.871 176.927 176.094 -0.064 0.000 1.322 107 V CA -0.537 61.752 62.300 -0.018 0.000 1.243 107 V CB 0.171 31.984 31.823 -0.018 0.000 1.337 107 V HN 0.501 nan 8.190 nan 0.000 0.585 108 S N 0.614 116.262 115.700 -0.086 0.000 2.585 108 S HA 0.463 4.933 4.470 -0.000 0.000 0.273 108 S C 0.248 174.723 174.600 -0.209 0.000 1.339 108 S CA -0.076 57.988 58.200 -0.226 0.000 1.028 108 S CB -0.107 62.964 63.200 -0.216 0.000 0.906 108 S HN 0.507 nan 8.310 nan 0.000 0.528 109 F N 1.764 121.573 119.950 -0.235 0.000 2.891 109 F HA -0.211 4.316 4.527 -0.000 0.000 0.272 109 F C 0.734 176.449 175.800 -0.143 0.000 1.004 109 F CA 0.430 58.285 58.000 -0.241 0.000 0.938 109 F CB -1.677 37.016 39.000 -0.512 0.000 0.939 109 F HN 0.570 nan 8.300 nan 0.000 0.833 110 N N 0.207 118.903 118.700 -0.007 0.000 3.384 110 N HA 0.525 5.265 4.740 -0.000 0.000 0.352 110 N C 0.489 176.005 175.510 0.010 0.000 1.466 110 N CA -0.721 52.338 53.050 0.015 0.000 0.629 110 N CB 0.804 39.286 38.487 -0.008 0.000 1.810 110 N HN 0.213 nan 8.380 nan 0.000 0.575 111 R N 0.531 121.032 120.500 0.001 0.000 2.698 111 R HA 0.422 4.762 4.340 -0.000 0.000 0.422 111 R C -0.603 175.688 176.300 -0.015 0.000 1.073 111 R CA -0.182 55.918 56.100 -0.001 0.000 1.054 111 R CB 0.155 30.463 30.300 0.013 0.000 1.373 111 R HN 0.292 nan 8.270 nan 0.000 0.593 112 L N 0.866 122.070 121.223 -0.031 0.000 2.416 112 L HA 0.174 4.514 4.340 -0.000 0.000 0.272 112 L C 1.403 178.247 176.870 -0.043 0.000 1.161 112 L CA 0.220 55.038 54.840 -0.037 0.000 0.845 112 L CB 1.044 43.073 42.059 -0.050 0.000 1.119 112 L HN 0.267 nan 8.230 nan 0.000 0.464 113 T N -3.188 111.344 114.554 -0.037 0.000 2.975 113 T HA 0.209 4.559 4.350 -0.000 0.000 0.261 113 T C 0.372 175.048 174.700 -0.041 0.000 0.984 113 T CA 0.265 62.342 62.100 -0.039 0.000 0.911 113 T CB 0.390 69.240 68.868 -0.029 0.000 1.127 113 T HN 0.651 nan 8.240 nan 0.000 0.514 114 S N 0.251 115.928 115.700 -0.039 0.000 2.595 114 S HA 0.682 5.152 4.470 -0.000 0.000 0.270 114 S C -1.839 172.739 174.600 -0.036 0.000 1.145 114 S CA -1.170 57.006 58.200 -0.039 0.000 0.825 114 S CB 1.035 64.215 63.200 -0.032 0.000 1.107 114 S HN 0.271 nan 8.310 nan 0.000 0.461 115 L N 1.330 122.531 121.223 -0.036 0.000 2.346 115 L HA 0.614 4.954 4.340 -0.000 0.000 0.274 115 L C -2.316 174.538 176.870 -0.026 0.000 1.007 115 L CA -2.272 52.549 54.840 -0.032 0.000 0.818 115 L CB 1.604 43.641 42.059 -0.037 0.000 1.284 115 L HN 0.537 nan 8.230 nan 0.000 0.424 116 P HA 0.025 nan 4.420 nan 0.000 0.272 116 P C 0.783 178.073 177.300 -0.018 0.000 1.243 116 P CA -0.217 62.873 63.100 -0.017 0.000 0.803 116 P CB 0.628 32.320 31.700 -0.014 0.000 0.974 117 L N -0.350 120.864 121.223 -0.015 0.000 1.961 117 L HA -0.010 4.330 4.340 -0.000 0.000 0.209 117 L C 1.915 178.776 176.870 -0.015 0.000 1.075 117 L CA 1.959 56.790 54.840 -0.015 0.000 0.749 117 L CB -1.340 40.712 42.059 -0.012 0.000 0.890 117 L HN 0.489 nan 8.230 nan 0.000 0.433 118 G N -1.258 107.534 108.800 -0.013 0.000 3.949 118 G HA2 0.375 4.335 3.960 -0.000 0.000 0.295 118 G HA3 0.375 4.335 3.960 -0.000 0.000 0.295 118 G C 1.286 176.178 174.900 -0.012 0.000 1.286 118 G CA 0.411 45.504 45.100 -0.012 0.000 1.171 118 G HN 0.344 nan 8.290 nan 0.000 0.586 119 A N 0.647 123.458 122.820 -0.015 0.000 1.944 119 A HA -0.171 4.148 4.320 -0.000 0.000 0.222 119 A C 1.981 179.556 177.584 -0.014 0.000 1.237 119 A CA 1.459 53.487 52.037 -0.016 0.000 0.668 119 A CB -0.255 18.733 19.000 -0.021 0.000 0.830 119 A HN 0.506 nan 8.150 nan 0.000 0.471 120 L N -1.461 119.752 121.223 -0.016 0.000 2.728 120 L HA 0.160 4.499 4.340 -0.000 0.000 0.238 120 L C 1.077 177.940 176.870 -0.012 0.000 1.143 120 L CA -0.489 54.342 54.840 -0.015 0.000 0.937 120 L CB -0.132 41.915 42.059 -0.020 0.000 1.225 120 L HN 0.365 nan 8.230 nan 0.000 0.507 121 R N 1.721 122.214 120.500 -0.011 0.000 2.481 121 R HA -0.003 4.337 4.340 -0.000 0.000 0.291 121 R C 1.044 177.340 176.300 -0.006 0.000 0.934 121 R CA 1.329 57.424 56.100 -0.008 0.000 1.116 121 R CB 0.058 30.354 30.300 -0.007 0.000 0.895 121 R HN 0.398 nan 8.270 nan 0.000 0.410 122 G N 3.553 112.350 108.800 -0.006 0.000 2.157 122 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.248 122 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.248 122 G C 0.248 175.146 174.900 -0.003 0.000 0.979 122 G CA 0.192 45.290 45.100 -0.003 0.000 0.650 122 G HN 0.579 nan 8.290 nan 0.000 0.529 123 L N 1.529 122.749 121.223 -0.005 0.000 3.034 123 L HA 0.376 4.716 4.340 -0.000 0.000 0.245 123 L C 2.284 179.150 176.870 -0.007 0.000 1.295 123 L CA 0.225 55.062 54.840 -0.005 0.000 1.068 123 L CB 0.100 42.156 42.059 -0.006 0.000 1.426 123 L HN 0.216 nan 8.230 nan 0.000 0.531 124 G N -0.213 108.583 108.800 -0.006 0.000 2.605 124 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.222 124 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.222 124 G C 1.274 176.170 174.900 -0.007 0.000 1.092 124 G CA 0.621 45.717 45.100 -0.007 0.000 0.730 124 G HN 0.347 nan 8.290 nan 0.000 0.588 125 E N -0.678 119.519 120.200 -0.004 0.000 2.479 125 E HA 0.139 4.489 4.350 -0.000 0.000 0.193 125 E C 0.448 177.046 176.600 -0.003 0.000 1.049 125 E CA -0.534 55.864 56.400 -0.002 0.000 0.870 125 E CB 0.145 29.846 29.700 0.001 0.000 0.944 125 E HN 0.292 nan 8.360 nan 0.000 0.492 126 L N 1.531 122.750 121.223 -0.007 0.000 2.513 126 L HA -0.074 4.266 4.340 -0.000 0.000 0.272 126 L C 1.147 178.009 176.870 -0.014 0.000 1.187 126 L CA 0.978 55.813 54.840 -0.008 0.000 0.895 126 L CB 0.564 42.613 42.059 -0.016 0.000 1.147 126 L HN -0.036 nan 8.230 nan 0.000 0.483 127 Q N 2.478 122.274 119.800 -0.007 0.000 2.431 127 Q HA 0.259 4.599 4.340 -0.000 0.000 0.244 127 Q C -0.500 175.483 176.000 -0.030 0.000 0.880 127 Q CA 0.284 56.082 55.803 -0.009 0.000 0.954 127 Q CB 0.814 29.558 28.738 0.010 0.000 1.105 127 Q HN 0.660 nan 8.270 nan 0.000 0.558 128 E N 0.879 121.061 120.200 -0.030 0.000 2.263 128 E HA 0.390 4.740 4.350 -0.000 0.000 0.268 128 E C -1.834 174.676 176.600 -0.150 0.000 0.884 128 E CA -0.540 55.790 56.400 -0.117 0.000 0.766 128 E CB 2.460 32.171 29.700 0.018 0.000 1.196 128 E HN -0.104 nan 8.360 nan 0.000 0.416 129 L N 3.631 124.662 121.223 -0.321 0.000 2.343 129 L HA 0.432 4.772 4.340 -0.000 0.000 0.278 129 L C -1.919 174.712 176.870 -0.399 0.000 0.996 129 L CA -0.554 54.153 54.840 -0.222 0.000 0.831 129 L CB 0.576 42.549 42.059 -0.143 0.000 1.232 129 L HN 0.430 nan 8.230 nan 0.000 0.413 130 Y N 5.985 126.237 120.300 -0.080 0.000 2.334 130 Y HA 0.525 5.075 4.550 -0.000 0.000 0.336 130 Y C 0.274 176.084 175.900 -0.150 0.000 0.960 130 Y CA -0.575 57.452 58.100 -0.122 0.000 1.164 130 Y CB 1.445 39.839 38.460 -0.110 0.000 1.155 130 Y HN 0.469 nan 8.280 nan 0.000 0.478 131 L N 3.032 124.207 121.223 -0.081 0.000 3.358 131 L HA 0.266 4.606 4.340 -0.000 0.000 0.301 131 L C 0.344 177.064 176.870 -0.250 0.000 1.276 131 L CA -0.249 54.505 54.840 -0.143 0.000 1.028 131 L CB 0.482 42.467 42.059 -0.123 0.000 1.421 131 L HN 0.452 nan 8.230 nan 0.000 0.604 132 K N 1.032 121.237 120.400 -0.325 0.000 2.355 132 K HA 0.273 4.593 4.320 -0.000 0.000 0.270 132 K C 1.177 177.262 176.600 -0.859 0.000 1.003 132 K CA 1.008 56.990 56.287 -0.508 0.000 0.957 132 K CB 0.634 32.827 32.500 -0.512 0.000 0.939 132 K HN 0.196 nan 8.250 nan 0.000 0.482 133 G N 2.010 110.339 108.800 -0.784 0.000 2.160 133 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.251 133 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.251 133 G C -0.133 174.535 174.900 -0.386 0.000 1.008 133 G CA 0.288 44.907 45.100 -0.802 0.000 0.724 133 G HN 0.745 nan 8.290 nan 0.000 0.514 134 N N -0.254 118.275 118.700 -0.284 0.000 2.752 134 N HA 0.452 5.192 4.740 -0.000 0.000 0.316 134 N C 0.353 175.796 175.510 -0.111 0.000 1.343 134 N CA -0.339 52.616 53.050 -0.158 0.000 0.875 134 N CB 0.456 38.855 38.487 -0.146 0.000 1.120 134 N HN 0.309 nan 8.380 nan 0.000 0.562 135 E N 0.739 120.889 120.200 -0.084 0.000 3.575 135 E HA 0.270 4.620 4.350 -0.000 0.000 0.201 135 E C -0.667 175.891 176.600 -0.070 0.000 0.999 135 E CA -0.072 56.287 56.400 -0.069 0.000 1.315 135 E CB 0.347 30.020 29.700 -0.045 0.000 1.146 135 E HN 0.310 nan 8.360 nan 0.000 0.453 136 L N 1.225 122.396 121.223 -0.085 0.000 2.453 136 L HA 0.133 4.473 4.340 -0.000 0.000 0.272 136 L C 1.297 178.116 176.870 -0.084 0.000 1.182 136 L CA 0.406 55.198 54.840 -0.081 0.000 0.858 136 L CB 0.599 42.604 42.059 -0.090 0.000 1.120 136 L HN 0.103 nan 8.230 nan 0.000 0.474 137 K N 0.571 120.927 120.400 -0.074 0.000 2.350 137 K HA 0.124 4.444 4.320 -0.000 0.000 0.196 137 K C 0.242 176.790 176.600 -0.086 0.000 1.084 137 K CA 0.445 56.686 56.287 -0.076 0.000 0.967 137 K CB 0.678 33.143 32.500 -0.057 0.000 0.950 137 K HN 0.794 nan 8.250 nan 0.000 0.512 138 T N -1.199 113.309 114.554 -0.076 0.000 2.956 138 T HA 0.519 4.869 4.350 -0.000 0.000 0.312 138 T C -0.759 173.899 174.700 -0.070 0.000 1.151 138 T CA -0.955 61.098 62.100 -0.078 0.000 1.024 138 T CB 1.464 70.294 68.868 -0.063 0.000 1.140 138 T HN -0.104 nan 8.240 nan 0.000 0.473 139 L N 3.313 124.494 121.223 -0.071 0.000 2.322 139 L HA 0.596 4.936 4.340 -0.000 0.000 0.279 139 L C -1.923 174.920 176.870 -0.045 0.000 1.036 139 L CA -2.382 52.424 54.840 -0.057 0.000 0.807 139 L CB 1.686 43.713 42.059 -0.054 0.000 1.226 139 L HN 0.543 nan 8.230 nan 0.000 0.433 140 P HA 0.269 nan 4.420 nan 0.000 0.278 140 P C -2.696 174.588 177.300 -0.027 0.000 1.238 140 P CA -1.687 61.395 63.100 -0.031 0.000 0.794 140 P CB 0.261 31.944 31.700 -0.028 0.000 0.955 141 P HA 0.193 nan 4.420 nan 0.000 0.276 141 P C 0.880 178.168 177.300 -0.020 0.000 1.243 141 P CA 0.908 63.996 63.100 -0.020 0.000 0.768 141 P CB 0.076 31.765 31.700 -0.019 0.000 0.856 142 G N 2.562 111.350 108.800 -0.021 0.000 2.157 142 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.239 142 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.239 142 G C 0.670 175.555 174.900 -0.024 0.000 0.982 142 G CA 0.176 45.263 45.100 -0.021 0.000 0.650 142 G HN 0.570 nan 8.290 nan 0.000 0.527 143 L N 0.170 121.378 121.223 -0.026 0.000 2.081 143 L HA 0.130 4.470 4.340 -0.000 0.000 0.212 143 L C 2.208 179.058 176.870 -0.032 0.000 1.080 143 L CA 2.630 57.453 54.840 -0.029 0.000 0.754 143 L CB -0.206 41.834 42.059 -0.033 0.000 0.893 143 L HN 0.432 nan 8.230 nan 0.000 0.433 144 L N -1.831 119.371 121.223 -0.036 0.000 2.667 144 L HA 0.101 4.441 4.340 -0.000 0.000 0.232 144 L C 1.851 178.700 176.870 -0.035 0.000 1.138 144 L CA 0.098 54.914 54.840 -0.040 0.000 0.921 144 L CB -0.571 41.458 42.059 -0.051 0.000 1.180 144 L HN 0.085 nan 8.230 nan 0.000 0.487 145 T N 1.153 115.689 114.554 -0.029 0.000 2.720 145 T HA -0.103 4.247 4.350 -0.000 0.000 0.268 145 T C -0.504 174.184 174.700 -0.021 0.000 1.037 145 T CA 1.558 63.644 62.100 -0.023 0.000 1.144 145 T CB -0.734 68.123 68.868 -0.019 0.000 0.864 145 T HN 0.232 nan 8.240 nan 0.000 0.444 146 P HA 0.055 nan 4.420 nan 0.000 0.237 146 P C 0.458 177.747 177.300 -0.019 0.000 1.178 146 P CA 0.903 63.992 63.100 -0.017 0.000 0.766 146 P CB -0.077 31.614 31.700 -0.015 0.000 0.876 147 T N -5.158 109.381 114.554 -0.025 0.000 3.377 147 T HA 0.351 4.701 4.350 -0.000 0.000 0.270 147 T C -2.302 172.377 174.700 -0.034 0.000 1.586 147 T CA -2.047 60.036 62.100 -0.028 0.000 1.487 147 T CB 0.474 69.322 68.868 -0.034 0.000 0.994 147 T HN -0.097 nan 8.240 nan 0.000 0.689 148 P HA 0.032 nan 4.420 nan 0.000 0.228 148 P C 1.000 178.277 177.300 -0.040 0.000 1.151 148 P CA 0.645 63.724 63.100 -0.035 0.000 0.770 148 P CB 0.169 31.856 31.700 -0.023 0.000 0.786 149 K N -0.725 119.656 120.400 -0.031 0.000 2.387 149 K HA 0.091 4.411 4.320 -0.000 0.000 0.198 149 K C 0.221 176.802 176.600 -0.030 0.000 1.022 149 K CA -0.448 55.823 56.287 -0.027 0.000 1.128 149 K CB -0.192 32.299 32.500 -0.015 0.000 0.853 149 K HN 0.001 nan 8.250 nan 0.000 0.523 150 L N 2.027 123.226 121.223 -0.041 0.000 2.540 150 L HA -0.053 4.287 4.340 -0.000 0.000 0.276 150 L C 0.616 177.462 176.870 -0.039 0.000 1.212 150 L CA 1.190 56.003 54.840 -0.046 0.000 0.893 150 L CB 0.668 42.692 42.059 -0.059 0.000 1.138 150 L HN 0.207 nan 8.230 nan 0.000 0.491 151 E N 3.210 123.394 120.200 -0.027 0.000 2.434 151 E HA 0.152 4.502 4.350 -0.000 0.000 0.207 151 E C -0.341 176.264 176.600 0.009 0.000 0.929 151 E CA 0.128 56.529 56.400 0.002 0.000 1.001 151 E CB 0.598 30.312 29.700 0.022 0.000 1.016 151 E HN 0.503 nan 8.360 nan 0.000 0.502 152 K N 1.119 121.490 120.400 -0.048 0.000 2.468 152 K HA 0.467 4.787 4.320 -0.000 0.000 0.252 152 K C -1.690 174.786 176.600 -0.205 0.000 0.932 152 K CA -0.822 55.408 56.287 -0.095 0.000 0.794 152 K CB 2.738 35.165 32.500 -0.122 0.000 1.241 152 K HN -0.148 nan 8.250 nan 0.000 0.428 153 L N 1.438 122.561 121.223 -0.168 0.000 2.441 153 L HA 0.414 4.754 4.340 -0.000 0.000 0.270 153 L C -1.282 175.474 176.870 -0.190 0.000 0.973 153 L CA -0.097 54.628 54.840 -0.192 0.000 0.842 153 L CB 2.011 44.015 42.059 -0.091 0.000 1.239 153 L HN 0.587 nan 8.230 nan 0.000 0.406 154 S N 5.453 120.982 115.700 -0.285 0.000 2.474 154 S HA 0.654 5.124 4.470 -0.000 0.000 0.321 154 S C -0.045 174.439 174.600 -0.193 0.000 1.080 154 S CA -0.441 57.618 58.200 -0.236 0.000 1.106 154 S CB 0.445 63.503 63.200 -0.236 0.000 0.984 154 S HN 0.709 nan 8.310 nan 0.000 0.464 155 L N 3.878 125.002 121.223 -0.165 0.000 3.267 155 L HA 0.456 4.795 4.340 -0.000 0.000 0.289 155 L C 0.876 177.638 176.870 -0.180 0.000 1.260 155 L CA -0.407 54.338 54.840 -0.157 0.000 1.034 155 L CB 0.188 42.182 42.059 -0.108 0.000 1.413 155 L HN 0.682 nan 8.230 nan 0.000 0.594 156 A N -0.290 122.393 122.820 -0.229 0.000 2.386 156 A HA 0.250 4.570 4.320 -0.000 0.000 0.246 156 A C 0.665 178.100 177.584 -0.248 0.000 1.089 156 A CA 0.071 51.962 52.037 -0.243 0.000 0.790 156 A CB -0.163 18.634 19.000 -0.339 0.000 1.042 156 A HN 0.617 nan 8.150 nan 0.000 0.497 157 N N 0.466 119.051 118.700 -0.191 0.000 2.705 157 N HA -0.161 4.579 4.740 -0.000 0.000 0.255 157 N C -0.237 175.174 175.510 -0.164 0.000 1.008 157 N CA 1.322 54.281 53.050 -0.151 0.000 0.742 157 N CB -1.011 37.400 38.487 -0.128 0.000 0.906 157 N HN 0.692 nan 8.380 nan 0.000 0.541 158 N N -0.270 118.339 118.700 -0.152 0.000 3.255 158 N HA 0.386 5.126 4.740 -0.000 0.000 0.359 158 N C -0.187 175.255 175.510 -0.114 0.000 1.463 158 N CA -0.564 52.403 53.050 -0.139 0.000 0.695 158 N CB 0.540 38.938 38.487 -0.148 0.000 1.581 158 N HN 0.132 nan 8.380 nan 0.000 0.622 159 N N -0.119 118.517 118.700 -0.107 0.000 2.416 159 N HA 0.338 5.078 4.740 -0.000 0.000 0.267 159 N C -0.847 174.595 175.510 -0.113 0.000 1.294 159 N CA -0.109 52.883 53.050 -0.097 0.000 0.891 159 N CB 0.418 38.862 38.487 -0.071 0.000 1.238 159 N HN 0.276 nan 8.380 nan 0.000 0.508 160 L N 0.605 121.743 121.223 -0.142 0.000 2.455 160 L HA 0.097 4.437 4.340 -0.000 0.000 0.272 160 L C 1.403 178.144 176.870 -0.215 0.000 1.174 160 L CA 0.302 55.040 54.840 -0.171 0.000 0.869 160 L CB 0.576 42.523 42.059 -0.187 0.000 1.130 160 L HN 0.344 nan 8.230 nan 0.000 0.474 161 T N -1.835 112.591 114.554 -0.213 0.000 3.038 161 T HA 0.116 4.466 4.350 -0.000 0.000 0.244 161 T C 0.286 174.676 174.700 -0.518 0.000 1.016 161 T CA -0.185 61.755 62.100 -0.267 0.000 1.098 161 T CB 0.328 69.159 68.868 -0.063 0.000 0.954 161 T HN 0.637 nan 8.240 nan 0.000 0.469 162 E N 1.342 121.318 120.200 -0.373 0.000 2.366 162 E HA 0.507 4.857 4.350 -0.000 0.000 0.278 162 E C -1.621 174.797 176.600 -0.303 0.000 0.923 162 E CA -0.966 55.190 56.400 -0.407 0.000 0.761 162 E CB 1.673 31.195 29.700 -0.297 0.000 1.231 162 E HN 0.331 nan 8.360 nan 0.000 0.443 163 L N 1.341 122.347 121.223 -0.362 0.000 2.334 163 L HA 0.497 4.837 4.340 -0.000 0.000 0.275 163 L C -2.218 174.528 176.870 -0.206 0.000 1.036 163 L CA -2.374 52.277 54.840 -0.314 0.000 0.807 163 L CB 1.237 42.958 42.059 -0.563 0.000 1.231 163 L HN 0.278 nan 8.230 nan 0.000 0.438 164 P HA 0.065 nan 4.420 nan 0.000 0.266 164 P C 0.372 177.702 177.300 0.049 0.000 1.215 164 P CA -0.067 63.019 63.100 -0.023 0.000 0.763 164 P CB 1.188 32.885 31.700 -0.005 0.000 0.806 165 A N 4.364 127.190 122.820 0.011 0.000 1.971 165 A HA -0.158 4.162 4.320 -0.000 0.000 0.222 165 A C 1.829 179.456 177.584 0.073 0.000 1.182 165 A CA 2.164 54.229 52.037 0.046 0.000 0.649 165 A CB -1.351 17.636 19.000 -0.022 0.000 0.818 165 A HN 0.616 nan 8.150 nan 0.000 0.458 166 G N -1.534 107.280 108.800 0.023 0.000 3.820 166 G HA2 0.369 4.329 3.960 -0.000 0.000 0.293 166 G HA3 0.369 4.329 3.960 -0.000 0.000 0.293 166 G C 0.830 175.707 174.900 -0.039 0.000 1.152 166 G CA 0.358 45.445 45.100 -0.022 0.000 0.921 166 G HN 0.365 nan 8.290 nan 0.000 0.544 167 L N 0.080 121.299 121.223 -0.007 0.000 2.017 167 L HA 0.108 4.448 4.340 -0.000 0.000 0.208 167 L C 2.127 178.921 176.870 -0.127 0.000 1.073 167 L CA 1.760 56.587 54.840 -0.023 0.000 0.745 167 L CB -0.106 42.028 42.059 0.126 0.000 0.894 167 L HN 0.235 nan 8.230 nan 0.000 0.432 168 L N 0.014 121.062 121.223 -0.291 0.000 2.627 168 L HA 0.069 4.409 4.340 -0.000 0.000 0.232 168 L C 0.151 176.943 176.870 -0.131 0.000 1.150 168 L CA -0.461 54.221 54.840 -0.263 0.000 0.917 168 L CB -1.031 40.764 42.059 -0.440 0.000 1.104 168 L HN 0.240 nan 8.230 nan 0.000 0.445 169 N N 1.205 119.850 118.700 -0.091 0.000 2.412 169 N HA 0.239 4.979 4.740 -0.000 0.000 0.258 169 N C 0.987 176.489 175.510 -0.013 0.000 1.236 169 N CA 1.337 54.371 53.050 -0.028 0.000 0.882 169 N CB 0.680 39.151 38.487 -0.026 0.000 1.066 169 N HN 0.346 nan 8.380 nan 0.000 0.465 170 G N 1.760 110.583 108.800 0.037 0.000 2.972 170 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.265 170 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.265 170 G C -0.780 174.072 174.900 -0.080 0.000 1.506 170 G CA -0.256 44.851 45.100 0.013 0.000 1.016 170 G HN 0.655 nan 8.290 nan 0.000 0.563 171 L N 1.314 122.464 121.223 -0.122 0.000 3.998 171 L HA -0.159 4.181 4.340 -0.000 0.000 0.507 171 L C 1.699 178.318 176.870 -0.418 0.000 1.074 171 L CA 1.751 56.473 54.840 -0.197 0.000 0.697 171 L CB -1.559 40.401 42.059 -0.165 0.000 1.183 171 L HN 0.772 nan 8.230 nan 0.000 0.745 172 E N 0.742 120.760 120.200 -0.304 0.000 2.274 172 E HA -0.066 4.284 4.350 -0.000 0.000 0.194 172 E C 1.074 177.546 176.600 -0.212 0.000 0.996 172 E CA 0.779 56.989 56.400 -0.318 0.000 0.840 172 E CB 0.272 29.925 29.700 -0.078 0.000 0.772 172 E HN 0.687 nan 8.360 nan 0.000 0.491 173 N N 0.577 119.193 118.700 -0.140 0.000 2.187 173 N HA 0.038 4.778 4.740 -0.000 0.000 0.212 173 N C 0.225 175.716 175.510 -0.032 0.000 1.152 173 N CA -0.192 52.824 53.050 -0.058 0.000 0.872 173 N CB 0.760 39.233 38.487 -0.023 0.000 1.025 173 N HN 0.063 nan 8.380 nan 0.000 0.514 174 L N 2.698 123.882 121.223 -0.066 0.000 2.534 174 L HA 0.009 4.349 4.340 -0.000 0.000 0.271 174 L C 0.790 177.702 176.870 0.070 0.000 1.178 174 L CA 0.674 55.512 54.840 -0.002 0.000 0.907 174 L CB 0.372 42.418 42.059 -0.022 0.000 1.164 174 L HN 0.168 nan 8.230 nan 0.000 0.482 175 D N 0.197 120.674 120.400 0.129 0.000 2.473 175 D HA 0.100 4.740 4.640 -0.000 0.000 0.230 175 D C -0.173 176.332 176.300 0.342 0.000 1.097 175 D CA 0.010 54.135 54.000 0.209 0.000 0.861 175 D CB 0.350 41.295 40.800 0.241 0.000 1.114 175 D HN 0.435 nan 8.370 nan 0.000 0.500 176 T N 0.716 115.450 114.554 0.300 0.000 2.841 176 T HA 0.532 4.882 4.350 -0.000 0.000 0.285 176 T C -1.588 173.275 174.700 0.273 0.000 0.991 176 T CA -0.607 61.718 62.100 0.374 0.000 0.966 176 T CB 1.891 70.940 68.868 0.301 0.000 0.962 176 T HN 0.080 nan 8.240 nan 0.000 0.438 177 L N 4.786 126.237 121.223 0.381 0.000 2.406 177 L HA 0.623 4.962 4.340 -0.000 0.000 0.270 177 L C -1.758 175.338 176.870 0.378 0.000 0.982 177 L CA -0.608 54.415 54.840 0.304 0.000 0.843 177 L CB 0.957 43.216 42.059 0.334 0.000 1.225 177 L HN 0.551 nan 8.230 nan 0.000 0.412 178 L N 6.509 127.832 121.223 0.167 0.000 2.276 178 L HA 0.463 4.803 4.340 -0.000 0.000 0.286 178 L C 0.268 177.157 176.870 0.032 0.000 1.024 178 L CA 0.118 55.006 54.840 0.079 0.000 0.826 178 L CB 1.272 43.185 42.059 -0.243 0.000 1.211 178 L HN 0.618 nan 8.230 nan 0.000 0.422 179 L N 2.922 124.211 121.223 0.111 0.000 3.333 179 L HA 0.183 4.523 4.340 -0.000 0.000 0.299 179 L C 0.509 177.377 176.870 -0.004 0.000 1.256 179 L CA -0.351 54.513 54.840 0.039 0.000 1.037 179 L CB 0.205 42.325 42.059 0.102 0.000 1.423 179 L HN 0.645 nan 8.230 nan 0.000 0.605 180 Q N 0.909 120.678 119.800 -0.051 0.000 2.454 180 Q HA 0.012 4.352 4.340 -0.000 0.000 0.247 180 Q C -0.293 175.608 176.000 -0.165 0.000 1.028 180 Q CA 0.216 55.901 55.803 -0.197 0.000 0.910 180 Q CB 0.574 28.979 28.738 -0.555 0.000 1.276 180 Q HN 0.184 nan 8.270 nan 0.000 0.489 181 E N 0.250 120.372 120.200 -0.131 0.000 2.271 181 E HA -0.199 4.151 4.350 -0.000 0.000 0.223 181 E C -0.737 175.798 176.600 -0.108 0.000 1.223 181 E CA 0.608 56.965 56.400 -0.072 0.000 0.704 181 E CB -1.712 27.971 29.700 -0.028 0.000 1.194 181 E HN 0.700 nan 8.360 nan 0.000 0.375 182 N N -0.636 117.970 118.700 -0.155 0.000 3.184 182 N HA 0.379 5.119 4.740 -0.000 0.000 0.353 182 N C -0.097 175.283 175.510 -0.217 0.000 1.441 182 N CA -0.645 52.295 53.050 -0.183 0.000 0.723 182 N CB 1.020 39.380 38.487 -0.212 0.000 1.547 182 N HN -0.085 nan 8.380 nan 0.000 0.624 183 S N 0.537 116.093 115.700 -0.239 0.000 2.525 183 S HA 0.400 4.870 4.470 -0.000 0.000 0.242 183 S C -0.076 174.323 174.600 -0.335 0.000 1.164 183 S CA -0.378 57.688 58.200 -0.224 0.000 1.154 183 S CB -0.243 62.880 63.200 -0.129 0.000 0.875 183 S HN 0.241 nan 8.310 nan 0.000 0.482 184 L N 2.265 123.151 121.223 -0.561 0.000 2.305 184 L HA 0.344 4.684 4.340 -0.000 0.000 0.281 184 L C 0.831 177.170 176.870 -0.886 0.000 1.085 184 L CA -0.503 53.849 54.840 -0.814 0.000 0.813 184 L CB 0.448 41.942 42.059 -0.941 0.000 1.157 184 L HN 0.495 nan 8.230 nan 0.000 0.436 185 Y N 0.024 120.099 120.300 -0.376 0.000 2.444 185 Y HA 0.414 4.964 4.550 -0.000 0.000 0.252 185 Y C 0.719 176.747 175.900 0.213 0.000 1.091 185 Y CA -0.478 57.542 58.100 -0.134 0.000 1.276 185 Y CB 0.414 38.822 38.460 -0.087 0.000 1.170 185 Y HN 0.515 nan 8.280 nan 0.000 0.517 186 T N 0.484 115.112 114.554 0.123 0.000 2.739 186 T HA 0.590 4.940 4.350 -0.000 0.000 0.303 186 T C -2.116 172.568 174.700 -0.026 0.000 1.389 186 T CA -0.623 61.614 62.100 0.228 0.000 1.001 186 T CB 1.367 70.383 68.868 0.246 0.000 1.436 186 T HN -0.010 nan 8.240 nan 0.000 0.500 187 I N 2.845 123.353 120.570 -0.104 0.000 2.466 187 I HA 0.416 4.586 4.170 -0.000 0.000 0.289 187 I C -2.196 173.848 176.117 -0.121 0.000 1.026 187 I CA -2.363 58.771 61.300 -0.277 0.000 1.078 187 I CB 1.451 39.233 38.000 -0.363 0.000 1.249 187 I HN 0.500 nan 8.210 nan 0.000 0.429 188 P HA 0.044 nan 4.420 nan 0.000 0.271 188 P C 0.860 178.012 177.300 -0.246 0.000 1.233 188 P CA -0.243 62.762 63.100 -0.157 0.000 0.795 188 P CB 0.695 32.311 31.700 -0.140 0.000 0.936 189 K N 0.763 121.013 120.400 -0.249 0.000 1.987 189 K HA -0.146 4.174 4.320 -0.000 0.000 0.232 189 K C 1.514 177.552 176.600 -0.937 0.000 1.003 189 K CA 2.272 58.320 56.287 -0.398 0.000 1.066 189 K CB -1.542 30.843 32.500 -0.193 0.000 0.718 189 K HN 0.702 nan 8.250 nan 0.000 0.477 190 G N 0.599 109.091 108.800 -0.514 0.000 4.198 190 G HA2 0.184 4.144 3.960 -0.000 0.000 0.282 190 G HA3 0.184 4.144 3.960 -0.000 0.000 0.282 190 G C 0.599 175.405 174.900 -0.156 0.000 1.262 190 G CA -0.470 44.395 45.100 -0.391 0.000 1.473 190 G HN 0.170 nan 8.290 nan 0.000 0.624 191 F N 0.885 120.611 119.950 -0.374 0.000 2.126 191 F HA -0.012 4.515 4.527 -0.000 0.000 0.299 191 F C 1.709 177.331 175.800 -0.296 0.000 1.096 191 F CA 1.251 59.045 58.000 -0.342 0.000 1.255 191 F CB 0.009 38.690 39.000 -0.533 0.000 0.997 191 F HN 0.308 nan 8.300 nan 0.000 0.479 192 F N 0.310 120.290 119.950 0.051 0.000 2.710 192 F HA 0.268 4.795 4.527 -0.000 0.000 0.298 192 F C 1.829 177.679 175.800 0.083 0.000 1.137 192 F CA 0.496 58.462 58.000 -0.057 0.000 1.444 192 F CB -0.883 38.069 39.000 -0.079 0.000 1.111 192 F HN 0.217 nan 8.300 nan 0.000 0.580 193 G N 0.883 109.843 108.800 0.267 0.000 2.578 193 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.275 193 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.275 193 G C 1.042 176.046 174.900 0.174 0.000 1.271 193 G CA 0.460 45.660 45.100 0.165 0.000 0.941 193 G HN 0.457 nan 8.290 nan 0.000 0.564 194 S N -0.838 114.854 115.700 -0.015 0.000 2.528 194 S HA 0.157 4.627 4.470 -0.000 0.000 0.219 194 S C 0.921 175.470 174.600 -0.085 0.000 0.985 194 S CA 0.777 58.938 58.200 -0.064 0.000 0.914 194 S CB -0.068 63.040 63.200 -0.153 0.000 0.776 194 S HN 0.782 nan 8.310 nan 0.000 0.526 195 H N 1.242 120.382 119.070 0.117 0.000 2.790 195 H HA 0.301 4.857 4.556 -0.000 0.000 0.358 195 H C -0.187 175.217 175.328 0.126 0.000 1.103 195 H CA -0.438 55.671 56.048 0.101 0.000 1.426 195 H CB 0.598 30.411 29.762 0.085 0.000 1.424 195 H HN 0.220 nan 8.280 nan 0.000 0.599 196 L N 3.651 125.000 121.223 0.211 0.000 2.290 196 L HA 0.165 4.505 4.340 -0.000 0.000 0.284 196 L C -0.827 176.121 176.870 0.130 0.000 1.078 196 L CA -0.414 54.495 54.840 0.116 0.000 0.815 196 L CB 0.433 42.515 42.059 0.038 0.000 1.162 196 L HN 0.359 nan 8.230 nan 0.000 0.435 197 L N 8.987 130.293 121.223 0.140 0.000 2.313 197 L HA 0.535 4.875 4.340 -0.000 0.000 0.273 197 L C -1.854 175.029 176.870 0.021 0.000 1.028 197 L CA -1.782 53.158 54.840 0.168 0.000 0.871 197 L CB 1.211 43.487 42.059 0.363 0.000 1.242 197 L HN 0.477 nan 8.230 nan 0.000 0.434 198 P HA -0.098 nan 4.420 nan 0.000 0.215 198 P C -0.739 176.086 177.300 -0.792 0.000 1.153 198 P CA 1.557 64.317 63.100 -0.567 0.000 0.853 198 P CB 0.126 31.393 31.700 -0.723 0.000 0.788 199 F N -1.304 118.772 119.950 0.209 0.000 2.553 199 F HA 0.630 5.157 4.527 -0.000 0.000 0.335 199 F C -0.144 175.837 175.800 0.302 0.000 1.148 199 F CA -1.173 56.959 58.000 0.221 0.000 0.963 199 F CB 1.248 40.341 39.000 0.155 0.000 1.217 199 F HN -0.238 nan 8.300 nan 0.000 0.441 200 A N 2.976 126.004 122.820 0.346 0.000 2.371 200 A HA 0.895 5.215 4.320 -0.000 0.000 0.311 200 A C -1.683 176.016 177.584 0.193 0.000 1.068 200 A CA -0.547 51.742 52.037 0.420 0.000 0.744 200 A CB 0.843 20.152 19.000 0.515 0.000 1.239 200 A HN 0.517 nan 8.150 nan 0.000 0.435 201 F N 1.947 122.145 119.950 0.414 0.000 2.445 201 F HA 0.498 5.025 4.527 -0.000 0.000 0.348 201 F C 0.357 176.337 175.800 0.300 0.000 1.125 201 F CA -0.437 57.801 58.000 0.396 0.000 0.983 201 F CB 1.629 40.839 39.000 0.351 0.000 1.198 201 F HN 0.400 nan 8.300 nan 0.000 0.436 202 L N 2.180 123.696 121.223 0.487 0.000 3.086 202 L HA 0.190 4.530 4.340 -0.000 0.000 0.274 202 L C 0.256 177.463 176.870 0.562 0.000 1.184 202 L CA -0.503 54.649 54.840 0.521 0.000 1.002 202 L CB -0.264 42.161 42.059 0.610 0.000 1.383 202 L HN 0.631 nan 8.230 nan 0.000 0.582 203 H N -0.872 118.480 119.070 0.470 0.000 2.671 203 H HA 0.517 5.073 4.556 -0.000 0.000 0.372 203 H C 1.092 176.602 175.328 0.304 0.000 1.227 203 H CA -0.047 56.245 56.048 0.406 0.000 1.426 203 H CB 0.498 30.456 29.762 0.328 0.000 1.480 203 H HN 0.094 nan 8.280 nan 0.000 0.611 204 G N 0.901 109.919 108.800 0.363 0.000 2.198 204 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.257 204 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.257 204 G C -0.652 174.251 174.900 0.005 0.000 1.042 204 G CA 0.067 45.281 45.100 0.189 0.000 0.791 204 G HN 0.875 nan 8.290 nan 0.000 0.502 205 N N -0.115 118.541 118.700 -0.073 0.000 2.229 205 N HA 0.488 5.228 4.740 -0.000 0.000 0.298 205 N C -2.985 172.224 175.510 -0.502 0.000 1.114 205 N CA -1.428 51.348 53.050 -0.457 0.000 0.776 205 N CB 3.090 40.990 38.487 -0.978 0.000 1.501 205 N HN -0.010 nan 8.380 nan 0.000 0.474 206 P HA 0.176 nan 4.420 nan 0.000 0.219 206 P C -0.792 176.408 177.300 -0.167 0.000 1.832 206 P CA -0.340 62.632 63.100 -0.213 0.000 1.014 206 P CB -0.849 30.777 31.700 -0.123 0.000 1.939 207 W N 2.283 123.639 121.300 0.093 0.000 2.489 207 W HA 0.090 4.750 4.660 -0.000 0.000 0.327 207 W C 0.834 177.400 176.519 0.078 0.000 1.436 207 W CA -0.709 56.701 57.345 0.109 0.000 1.315 207 W CB 0.154 29.719 29.460 0.174 0.000 1.373 207 W HN 0.188 nan 8.180 nan 0.000 0.557 208 L N 6.633 128.041 121.223 0.308 0.000 2.312 208 L HA 0.297 4.637 4.340 -0.000 0.000 0.287 208 L C -0.376 176.559 176.870 0.107 0.000 1.091 208 L CA -0.582 54.344 54.840 0.144 0.000 0.846 208 L CB -0.217 41.894 42.059 0.086 0.000 1.219 208 L HN 0.421 nan 8.230 nan 0.000 0.439 209 c N 6.100 124.672 118.600 -0.046 0.000 2.252 209 c HA 0.390 4.960 4.570 -0.000 0.000 0.342 209 c C 0.855 174.737 174.090 -0.346 0.000 1.110 209 c CA -0.515 55.622 56.329 -0.320 0.000 1.581 209 c CB -1.968 40.081 42.510 -0.769 0.000 2.087 209 c HN 1.001 nan 8.230 nan 0.000 0.500 210 N N 0.970 119.666 118.700 -0.006 0.000 2.761 210 N HA 0.274 5.014 4.740 -0.000 0.000 0.246 210 N C 0.551 176.252 175.510 0.319 0.000 1.512 210 N CA -0.216 52.932 53.050 0.163 0.000 0.949 210 N CB -0.107 38.446 38.487 0.110 0.000 1.818 210 N HN 0.327 nan 8.380 nan 0.000 0.380 211 c N -0.839 117.893 118.600 0.219 0.000 2.674 211 c HA 0.329 4.899 4.570 -0.000 0.000 0.276 211 c C 0.997 175.201 174.090 0.189 0.000 1.300 211 c CA 0.049 56.498 56.329 0.199 0.000 1.732 211 c CB -0.962 41.629 42.510 0.135 0.000 2.076 211 c HN 0.630 nan 8.230 nan 0.000 0.548 212 E N 0.119 120.428 120.200 0.181 0.000 2.423 212 E HA 0.170 4.520 4.350 -0.000 0.000 0.198 212 E C 0.539 177.273 176.600 0.225 0.000 1.038 212 E CA -0.067 56.440 56.400 0.178 0.000 1.011 212 E CB 0.274 30.056 29.700 0.137 0.000 1.118 212 E HN 0.430 nan 8.360 nan 0.000 0.451 213 I N 0.196 120.925 120.570 0.266 0.000 4.009 213 I HA 0.113 4.283 4.170 -0.000 0.000 0.331 213 I C 0.714 177.036 176.117 0.342 0.000 1.462 213 I CA 0.267 61.756 61.300 0.314 0.000 1.117 213 I CB 0.372 38.538 38.000 0.276 0.000 1.091 213 I HN 0.132 nan 8.210 nan 0.000 0.410 214 L N -0.674 120.733 121.223 0.306 0.000 2.072 214 L HA -0.142 4.198 4.340 -0.000 0.000 0.205 214 L C 2.282 179.314 176.870 0.270 0.000 1.079 214 L CA 1.394 56.389 54.840 0.257 0.000 0.752 214 L CB -0.858 41.323 42.059 0.203 0.000 0.906 214 L HN 0.361 nan 8.230 nan 0.000 0.436 215 Y N 0.601 121.030 120.300 0.215 0.000 2.053 215 Y HA -0.390 4.160 4.550 -0.000 0.000 0.277 215 Y C 2.464 178.567 175.900 0.338 0.000 1.159 215 Y CA 1.944 60.191 58.100 0.245 0.000 1.125 215 Y CB -0.684 37.918 38.460 0.238 0.000 0.969 215 Y HN 0.094 nan 8.280 nan 0.000 0.492 216 F N 1.366 121.442 119.950 0.209 0.000 2.250 216 F HA -0.147 4.379 4.527 -0.000 0.000 0.301 216 F C 2.441 178.286 175.800 0.076 0.000 1.077 216 F CA 1.776 59.842 58.000 0.110 0.000 1.348 216 F CB -0.570 38.486 39.000 0.094 0.000 1.040 216 F HN 0.094 nan 8.300 nan 0.000 0.509 217 R N 1.359 121.900 120.500 0.069 0.000 2.080 217 R HA -0.199 4.141 4.340 -0.000 0.000 0.236 217 R C 2.471 178.724 176.300 -0.079 0.000 1.137 217 R CA 2.412 58.503 56.100 -0.016 0.000 0.943 217 R CB -0.678 29.692 30.300 0.117 0.000 0.846 217 R HN 0.471 nan 8.270 nan 0.000 0.431 218 R N -1.666 118.804 120.500 -0.049 0.000 2.093 218 R HA -0.085 4.255 4.340 -0.000 0.000 0.224 218 R C 2.271 178.472 176.300 -0.164 0.000 1.101 218 R CA 1.182 57.231 56.100 -0.085 0.000 0.979 218 R CB -1.207 29.065 30.300 -0.046 0.000 0.877 218 R HN 0.363 nan 8.270 nan 0.000 0.441 219 W N 2.136 123.209 121.300 -0.378 0.000 2.317 219 W HA -0.138 4.522 4.660 -0.000 0.000 0.318 219 W C 1.687 177.940 176.519 -0.444 0.000 1.227 219 W CA 1.660 58.739 57.345 -0.443 0.000 1.269 219 W CB -0.250 28.887 29.460 -0.538 0.000 1.155 219 W HN -0.003 nan 8.180 nan 0.000 0.484 220 L N 0.319 121.359 121.223 -0.306 0.000 2.079 220 L HA -0.314 4.026 4.340 -0.000 0.000 0.210 220 L C 2.697 179.308 176.870 -0.432 0.000 1.081 220 L CA 1.768 56.338 54.840 -0.450 0.000 0.752 220 L CB -1.065 40.731 42.059 -0.438 0.000 0.896 220 L HN 0.171 nan 8.230 nan 0.000 0.433 221 Q N -0.215 119.419 119.800 -0.277 0.000 2.002 221 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 221 Q C 1.940 177.766 176.000 -0.291 0.000 0.988 221 Q CA 1.818 57.512 55.803 -0.182 0.000 0.843 221 Q CB -0.152 28.525 28.738 -0.102 0.000 0.908 221 Q HN 0.492 nan 8.270 nan 0.000 0.420 222 D N 0.425 120.604 120.400 -0.369 0.000 2.117 222 D HA -0.108 4.532 4.640 -0.000 0.000 0.197 222 D C 0.924 176.905 176.300 -0.531 0.000 0.987 222 D CA 0.982 54.742 54.000 -0.400 0.000 0.829 222 D CB -0.309 40.250 40.800 -0.401 0.000 0.961 222 D HN 0.245 nan 8.370 nan 0.000 0.460 223 N N 0.699 118.901 118.700 -0.829 0.000 2.346 223 N HA 0.160 4.900 4.740 -0.000 0.000 0.225 223 N C 1.226 176.325 175.510 -0.685 0.000 1.144 223 N CA -0.041 52.468 53.050 -0.901 0.000 0.837 223 N CB 0.858 38.352 38.487 -1.655 0.000 1.069 223 N HN 0.034 nan 8.380 nan 0.000 0.487 224 A N 1.252 123.751 122.820 -0.535 0.000 1.948 224 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 224 A C 1.937 179.245 177.584 -0.460 0.000 1.177 224 A CA 1.300 53.045 52.037 -0.486 0.000 0.636 224 A CB -0.049 18.704 19.000 -0.410 0.000 0.815 224 A HN 0.146 nan 8.150 nan 0.000 0.449 225 E N 0.066 120.022 120.200 -0.406 0.000 2.502 225 E HA -0.013 4.337 4.350 -0.000 0.000 0.194 225 E C 0.316 176.655 176.600 -0.436 0.000 1.062 225 E CA 0.202 56.375 56.400 -0.379 0.000 0.867 225 E CB -0.124 29.417 29.700 -0.265 0.000 0.888 225 E HN 0.634 nan 8.360 nan 0.000 0.510 226 N N 0.091 118.532 118.700 -0.431 0.000 2.187 226 N HA 0.046 4.786 4.740 -0.000 0.000 0.212 226 N C -0.229 175.147 175.510 -0.225 0.000 1.152 226 N CA 0.062 52.945 53.050 -0.278 0.000 0.872 226 N CB 1.655 39.996 38.487 -0.243 0.000 1.025 226 N HN -0.114 nan 8.380 nan 0.000 0.514 227 V N 2.109 121.756 119.914 -0.445 0.000 2.370 227 V HA 0.364 4.484 4.120 -0.000 0.000 0.279 227 V C -0.739 175.073 176.094 -0.469 0.000 1.029 227 V CA -0.469 61.677 62.300 -0.257 0.000 0.870 227 V CB 0.358 32.083 31.823 -0.163 0.000 0.984 227 V HN 0.044 nan 8.190 nan 0.000 0.451 228 Y N 2.749 122.892 120.300 -0.260 0.000 2.633 228 Y HA 0.693 5.243 4.550 -0.000 0.000 0.339 228 Y C -0.023 175.865 175.900 -0.019 0.000 1.045 228 Y CA -1.218 56.753 58.100 -0.215 0.000 1.098 228 Y CB 1.892 40.170 38.460 -0.303 0.000 1.296 228 Y HN 0.269 nan 8.280 nan 0.000 0.494 229 V N 1.705 121.798 119.914 0.298 0.000 2.357 229 V HA 0.096 4.216 4.120 -0.000 0.000 0.284 229 V C -0.602 175.817 176.094 0.541 0.000 1.018 229 V CA -1.022 61.438 62.300 0.266 0.000 0.841 229 V CB 0.934 32.709 31.823 -0.081 0.000 0.991 229 V HN 0.736 nan 8.190 nan 0.000 0.437 230 W N 5.907 127.669 121.300 0.769 0.000 2.251 230 W HA 0.225 4.885 4.660 -0.000 0.000 0.327 230 W C 0.016 176.699 176.519 0.274 0.000 1.361 230 W CA -0.114 57.537 57.345 0.509 0.000 1.234 230 W CB 1.020 30.672 29.460 0.321 0.000 1.212 230 W HN 0.564 nan 8.180 nan 0.000 0.557 231 K N 2.941 123.015 120.400 -0.544 0.000 2.353 231 K HA 0.081 4.401 4.320 -0.000 0.000 0.206 231 K C 0.076 176.294 176.600 -0.637 0.000 1.191 231 K CA 0.936 56.993 56.287 -0.384 0.000 0.897 231 K CB 0.508 32.878 32.500 -0.218 0.000 1.283 231 K HN 0.751 nan 8.250 nan 0.000 0.477 232 Q N -1.873 117.297 119.800 -1.050 0.000 2.988 232 Q HA 0.392 4.732 4.340 -0.000 0.000 0.332 232 Q C -0.425 175.152 176.000 -0.706 0.000 0.800 232 Q CA -0.848 54.529 55.803 -0.710 0.000 0.912 232 Q CB 0.081 28.683 28.738 -0.227 0.000 1.405 232 Q HN 0.014 nan 8.270 nan 0.000 0.485 233 G N -0.601 108.048 108.800 -0.252 0.000 2.504 233 G HA2 0.482 4.442 3.960 -0.000 0.000 0.288 233 G HA3 0.482 4.442 3.960 -0.000 0.000 0.288 233 G C 0.542 175.365 174.900 -0.128 0.000 1.182 233 G CA 0.010 45.028 45.100 -0.137 0.000 0.894 233 G HN 1.235 nan 8.290 nan 0.000 0.521 234 V N -0.227 119.634 119.914 -0.088 0.000 1.160 234 V HA -0.294 3.826 4.120 -0.000 0.000 0.052 234 V C 1.848 177.888 176.094 -0.090 0.000 2.172 234 V CA 2.446 64.703 62.300 -0.072 0.000 3.045 234 V CB -1.626 30.163 31.823 -0.056 0.000 1.429 234 V HN 0.773 nan 8.190 nan 0.000 1.021 235 D N -0.194 120.123 120.400 -0.137 0.000 2.224 235 D HA 0.238 4.878 4.640 -0.000 0.000 0.205 235 D C 0.710 176.943 176.300 -0.112 0.000 0.965 235 D CA 1.195 55.115 54.000 -0.133 0.000 0.852 235 D CB 0.133 40.817 40.800 -0.193 0.000 0.947 235 D HN 0.595 nan 8.370 nan 0.000 0.494 236 V N 1.453 121.292 119.914 -0.126 0.000 4.438 236 V HA -0.210 3.910 4.120 -0.000 0.000 0.425 236 V C 0.250 176.261 176.094 -0.138 0.000 0.682 236 V CA 0.035 62.260 62.300 -0.126 0.000 1.725 236 V CB -0.824 30.943 31.823 -0.093 0.000 2.088 236 V HN 0.296 nan 8.190 nan 0.000 0.484 237 K N 2.426 122.735 120.400 -0.151 0.000 3.414 237 K HA 0.237 4.557 4.320 -0.000 0.000 0.297 237 K C 1.066 177.426 176.600 -0.401 0.000 0.885 237 K CA 0.860 57.069 56.287 -0.131 0.000 1.051 237 K CB -0.178 32.438 32.500 0.192 0.000 1.158 237 K HN 0.977 nan 8.250 nan 0.000 0.365 238 A N 0.618 123.317 122.820 -0.202 0.000 2.606 238 A HA 0.232 4.552 4.320 -0.000 0.000 0.290 238 A C -0.072 177.570 177.584 0.098 0.000 1.174 238 A CA -0.366 51.641 52.037 -0.050 0.000 0.958 238 A CB 0.274 19.279 19.000 0.007 0.000 1.194 238 A HN 0.109 nan 8.150 nan 0.000 0.526 239 M N 1.911 121.575 119.600 0.106 0.000 2.114 239 M HA 0.328 4.808 4.480 -0.000 0.000 0.332 239 M C 0.144 176.563 176.300 0.198 0.000 1.014 239 M CA -0.212 55.163 55.300 0.126 0.000 0.956 239 M CB -0.177 32.459 32.600 0.059 0.000 1.551 239 M HN 0.662 nan 8.290 nan 0.000 0.427 240 T N 0.296 114.947 114.554 0.163 0.000 0.814 240 T HA -0.113 4.237 4.350 -0.000 0.000 0.743 240 T C 0.165 174.910 174.700 0.076 0.000 0.988 240 T CA 0.574 62.731 62.100 0.096 0.000 3.927 240 T CB -1.100 67.796 68.868 0.045 0.000 2.218 240 T HN 0.877 nan 8.240 nan 0.000 0.384 241 S N 2.253 117.888 115.700 -0.107 0.000 2.598 241 S HA 0.446 4.916 4.470 -0.000 0.000 0.256 241 S C 0.500 174.905 174.600 -0.325 0.000 1.350 241 S CA 0.061 57.941 58.200 -0.533 0.000 0.984 241 S CB 0.557 63.407 63.200 -0.584 0.000 0.930 241 S HN 1.257 nan 8.310 nan 0.000 0.577 242 N N 1.542 120.011 118.700 -0.385 0.000 3.029 242 N HA 0.012 4.752 4.740 -0.000 0.000 0.198 242 N C 0.067 175.429 175.510 -0.247 0.000 1.444 242 N CA -0.123 52.786 53.050 -0.234 0.000 0.784 242 N CB 0.120 38.540 38.487 -0.113 0.000 1.539 242 N HN 0.358 nan 8.380 nan 0.000 0.582 243 V N 1.933 121.625 119.914 -0.370 0.000 2.469 243 V HA -0.132 3.988 4.120 -0.000 0.000 0.251 243 V C 2.090 177.995 176.094 -0.315 0.000 1.064 243 V CA 2.732 64.781 62.300 -0.418 0.000 1.066 243 V CB -0.439 30.969 31.823 -0.692 0.000 0.667 243 V HN 0.562 nan 8.190 nan 0.000 0.461 244 A N 0.257 122.908 122.820 -0.281 0.000 2.186 244 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 244 A C 2.399 180.038 177.584 0.092 0.000 1.159 244 A CA 1.842 53.879 52.037 -0.000 0.000 0.680 244 A CB -0.836 18.216 19.000 0.086 0.000 0.787 244 A HN 0.961 nan 8.150 nan 0.000 0.467 245 S N -0.890 114.848 115.700 0.064 0.000 2.500 245 S HA 0.024 4.494 4.470 -0.000 0.000 0.239 245 S C 0.509 175.279 174.600 0.283 0.000 0.989 245 S CA 0.722 59.015 58.200 0.155 0.000 0.951 245 S CB -0.616 62.663 63.200 0.133 0.000 0.759 245 S HN 0.176 nan 8.310 nan 0.000 0.523 246 V N 2.656 122.721 119.914 0.251 0.000 2.320 246 V HA 0.340 4.460 4.120 -0.000 0.000 0.265 246 V C -0.224 176.066 176.094 0.326 0.000 1.048 246 V CA -0.427 62.074 62.300 0.334 0.000 0.865 246 V CB 0.547 32.467 31.823 0.162 0.000 1.043 246 V HN 0.469 nan 8.190 nan 0.000 0.474 247 Q N 2.760 122.829 119.800 0.449 0.000 2.306 247 Q HA 0.483 4.823 4.340 -0.000 0.000 0.265 247 Q C -0.674 175.601 176.000 0.459 0.000 1.022 247 Q CA -0.726 55.316 55.803 0.398 0.000 0.853 247 Q CB 2.189 31.131 28.738 0.338 0.000 1.327 247 Q HN 0.676 nan 8.270 nan 0.000 0.449 248 c N 2.218 121.035 118.600 0.363 0.000 2.642 248 c HA -0.030 4.540 4.570 -0.000 0.000 0.420 248 c C 1.251 175.442 174.090 0.168 0.000 1.349 248 c CA 0.401 56.895 56.329 0.276 0.000 1.821 248 c CB -0.502 42.110 42.510 0.169 0.000 2.637 248 c HN 0.989 nan 8.230 nan 0.000 0.605 249 D N 1.361 121.839 120.400 0.131 0.000 3.018 249 D HA -0.276 4.364 4.640 -0.000 0.000 0.224 249 D C 0.784 177.104 176.300 0.034 0.000 1.185 249 D CA 1.623 55.639 54.000 0.026 0.000 0.858 249 D CB -1.273 39.483 40.800 -0.073 0.000 1.112 249 D HN 0.998 nan 8.370 nan 0.000 0.415 250 N N -1.430 117.344 118.700 0.122 0.000 2.863 250 N HA -0.272 4.468 4.740 -0.000 0.000 0.245 250 N C -0.509 175.074 175.510 0.123 0.000 1.001 250 N CA 0.928 54.056 53.050 0.130 0.000 0.901 250 N CB -0.989 37.526 38.487 0.047 0.000 1.124 250 N HN 0.416 nan 8.380 nan 0.000 0.582 251 S N 0.174 115.928 115.700 0.090 0.000 2.686 251 S HA 0.054 4.523 4.470 -0.000 0.000 0.324 251 S C 0.915 175.677 174.600 0.269 0.000 1.172 251 S CA -0.138 58.089 58.200 0.045 0.000 1.127 251 S CB 1.154 64.174 63.200 -0.299 0.000 1.338 251 S HN 0.250 nan 8.310 nan 0.000 0.547 252 D N 3.953 124.496 120.400 0.237 0.000 1.464 252 D HA -0.311 4.329 4.640 -0.000 0.000 0.625 252 D C 1.175 177.675 176.300 0.334 0.000 0.701 252 D CA 2.003 56.157 54.000 0.256 0.000 1.722 252 D CB -0.346 40.574 40.800 0.200 0.000 0.642 252 D HN 0.803 nan 8.370 nan 0.000 0.257 253 K N -0.464 120.131 120.400 0.326 0.000 2.641 253 K HA -0.169 4.151 4.320 -0.000 0.000 0.195 253 K C 0.464 177.001 176.600 -0.104 0.000 1.041 253 K CA 0.283 56.624 56.287 0.089 0.000 0.937 253 K CB -0.481 31.962 32.500 -0.095 0.000 0.779 253 K HN 0.245 nan 8.250 nan 0.000 0.492 254 F N 0.240 120.249 119.950 0.098 0.000 2.798 254 F HA 0.280 4.807 4.527 -0.000 0.000 0.333 254 F C -2.328 173.547 175.800 0.125 0.000 1.324 254 F CA -3.185 54.874 58.000 0.100 0.000 1.183 254 F CB 0.002 39.056 39.000 0.089 0.000 1.132 254 F HN -0.246 nan 8.300 nan 0.000 0.521 255 P HA -0.116 nan 4.420 nan 0.000 0.267 255 P C 1.102 178.531 177.300 0.216 0.000 1.175 255 P CA 0.548 63.796 63.100 0.247 0.000 0.763 255 P CB 1.016 32.879 31.700 0.272 0.000 0.795 256 V N 2.201 122.238 119.914 0.205 0.000 3.129 256 V HA -0.152 3.968 4.120 -0.000 0.000 0.259 256 V C 1.519 177.680 176.094 0.112 0.000 1.116 256 V CA 1.199 63.583 62.300 0.140 0.000 1.127 256 V CB -1.524 30.317 31.823 0.031 0.000 0.742 256 V HN 0.611 nan 8.190 nan 0.000 0.474 257 Y N 0.382 120.645 120.300 -0.062 0.000 2.465 257 Y HA 0.346 4.896 4.550 -0.000 0.000 0.311 257 Y C 0.889 176.766 175.900 -0.039 0.000 1.204 257 Y CA 0.085 58.127 58.100 -0.096 0.000 1.272 257 Y CB -0.262 38.107 38.460 -0.151 0.000 1.083 257 Y HN 0.100 nan 8.280 nan 0.000 0.508 258 K N 0.954 121.176 120.400 -0.297 0.000 3.307 258 K HA 0.064 4.384 4.320 -0.000 0.000 0.188 258 K C -1.741 174.821 176.600 -0.064 0.000 1.063 258 K CA -0.402 55.685 56.287 -0.334 0.000 0.949 258 K CB 0.209 32.391 32.500 -0.530 0.000 0.707 258 K HN 0.283 nan 8.250 nan 0.000 0.441 259 Y N 1.787 122.035 120.300 -0.086 0.000 2.464 259 Y HA 0.395 4.945 4.550 -0.000 0.000 0.326 259 Y C -2.745 173.153 175.900 -0.004 0.000 0.969 259 Y CA -2.817 55.277 58.100 -0.010 0.000 1.270 259 Y CB 0.974 39.468 38.460 0.057 0.000 1.103 259 Y HN -0.002 nan 8.280 nan 0.000 0.491 260 P HA 0.198 nan 4.420 nan 0.000 0.270 260 P C 0.703 177.524 177.300 -0.798 0.000 1.242 260 P CA 0.178 62.989 63.100 -0.482 0.000 0.768 260 P CB 1.152 32.698 31.700 -0.257 0.000 0.820 261 G N 3.097 111.556 108.800 -0.570 0.000 3.028 261 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.205 261 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.205 261 G C 0.965 175.756 174.900 -0.181 0.000 1.182 261 G CA -0.147 44.721 45.100 -0.386 0.000 0.860 261 G HN 0.338 nan 8.290 nan 0.000 0.507 262 K N 0.205 120.490 120.400 -0.193 0.000 2.279 262 K HA -0.252 4.068 4.320 -0.000 0.000 0.148 262 K C 1.562 178.141 176.600 -0.036 0.000 0.794 262 K CA 1.961 58.198 56.287 -0.083 0.000 0.699 262 K CB -1.544 30.932 32.500 -0.040 0.000 0.597 262 K HN 0.398 nan 8.250 nan 0.000 0.890 263 G N 0.774 109.573 108.800 -0.002 0.000 3.636 263 G HA2 0.379 4.339 3.960 -0.000 0.000 0.260 263 G HA3 0.379 4.339 3.960 -0.000 0.000 0.260 263 G C -0.253 174.663 174.900 0.026 0.000 1.014 263 G CA -0.357 44.750 45.100 0.012 0.000 1.797 263 G HN 0.340 nan 8.290 nan 0.000 0.637 264 c N 0.907 119.520 118.600 0.021 0.000 2.456 264 c HA 0.534 5.104 4.570 -0.000 0.000 0.325 264 c C -1.477 172.634 174.090 0.034 0.000 1.217 264 c CA -1.218 55.135 56.329 0.040 0.000 1.687 264 c CB 1.715 44.259 42.510 0.056 0.000 2.270 264 c HN 0.511 nan 8.230 nan 0.000 0.499 265 P HA 0.066 nan 4.420 nan 0.000 0.272 265 P C -0.186 177.135 177.300 0.036 0.000 1.225 265 P CA 0.743 63.865 63.100 0.036 0.000 0.800 265 P CB 0.100 31.825 31.700 0.042 0.000 0.894 266 T N -0.199 114.374 114.554 0.032 0.000 1.466 266 T HA -0.168 4.182 4.350 -0.000 0.000 0.655 266 T C 0.785 175.501 174.700 0.027 0.000 0.958 266 T CA 0.848 62.966 62.100 0.031 0.000 3.476 266 T CB -1.223 67.669 68.868 0.040 0.000 1.980 266 T HN 0.539 nan 8.240 nan 0.000 0.368 267 L N 0.371 121.605 121.223 0.018 0.000 2.711 267 L HA 0.483 4.823 4.340 -0.000 0.000 0.242 267 L C 1.019 177.896 176.870 0.011 0.000 1.153 267 L CA 0.404 55.250 54.840 0.010 0.000 0.898 267 L CB -0.213 41.848 42.059 0.003 0.000 1.044 267 L HN 0.692 nan 8.230 nan 0.000 0.437 268 G N 0.717 109.529 108.800 0.020 0.000 3.627 268 G HA2 0.384 4.344 3.960 -0.000 0.000 0.295 268 G HA3 0.384 4.344 3.960 -0.000 0.000 0.295 268 G C -0.732 174.187 174.900 0.032 0.000 2.784 268 G CA 0.235 45.347 45.100 0.021 0.000 0.644 268 G HN 0.342 nan 8.290 nan 0.000 0.341 269 D N -0.645 119.781 120.400 0.044 0.000 1.948 269 D HA -0.014 4.626 4.640 -0.000 0.000 0.376 269 D C -0.117 176.232 176.300 0.082 0.000 1.209 269 D CA 0.196 54.233 54.000 0.061 0.000 1.207 269 D CB 0.005 40.845 40.800 0.067 0.000 1.980 269 D HN 0.186 nan 8.370 nan 0.000 0.471 270 E N 1.296 121.550 120.200 0.090 0.000 2.109 270 E HA 0.521 4.871 4.350 -0.000 0.000 0.278 270 E C 0.613 177.254 176.600 0.069 0.000 0.954 270 E CA -0.033 56.434 56.400 0.113 0.000 0.779 270 E CB 0.998 30.790 29.700 0.154 0.000 1.093 270 E HN 0.524 nan 8.360 nan 0.000 0.401 271 G N 4.202 113.030 108.800 0.047 0.000 2.333 271 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.296 271 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.296 271 G C 0.090 174.992 174.900 0.005 0.000 1.059 271 G CA 0.421 45.529 45.100 0.013 0.000 1.050 271 G HN 0.640 nan 8.290 nan 0.000 0.508 272 D N -0.686 119.720 120.400 0.010 0.000 2.424 272 D HA 0.127 4.766 4.640 -0.000 0.000 0.220 272 D C 0.916 177.215 176.300 -0.002 0.000 1.150 272 D CA 0.594 54.597 54.000 0.004 0.000 0.831 272 D CB 0.221 41.030 40.800 0.014 0.000 0.981 272 D HN 0.314 nan 8.370 nan 0.000 0.500 273 T N 0.040 114.591 114.554 -0.006 0.000 3.030 273 T HA 0.183 4.533 4.350 -0.000 0.000 0.274 273 T C -0.029 174.665 174.700 -0.009 0.000 1.187 273 T CA 0.002 62.100 62.100 -0.004 0.000 0.949 273 T CB 0.138 69.005 68.868 -0.002 0.000 2.268 273 T HN 0.136 nan 8.240 nan 0.000 0.554 274 D N -0.361 120.041 120.400 0.002 0.000 2.835 274 D HA -0.119 4.521 4.640 -0.000 0.000 0.230 274 D C -0.700 175.585 176.300 -0.026 0.000 1.130 274 D CA 0.064 54.062 54.000 -0.003 0.000 0.738 274 D CB -1.495 39.294 40.800 -0.019 0.000 1.090 274 D HN 0.117 nan 8.370 nan 0.000 0.433 281 E N 0.225 120.420 120.200 -0.008 0.000 2.934 281 E HA 0.315 4.665 4.350 -0.000 0.000 0.343 281 E C -0.901 175.692 176.600 -0.011 0.000 1.148 281 E CA -0.702 55.694 56.400 -0.008 0.000 0.803 281 E CB 0.790 30.488 29.700 -0.003 0.000 1.541 281 E HN 0.382 nan 8.360 nan 0.000 0.380 282 E N 1.718 121.909 120.200 -0.015 0.000 2.359 282 E HA 0.181 4.530 4.350 -0.000 0.000 0.255 282 E C -0.212 176.382 176.600 -0.010 0.000 1.191 282 E CA -0.407 55.984 56.400 -0.014 0.000 0.952 282 E CB 0.882 30.570 29.700 -0.019 0.000 1.152 282 E HN 0.571 nan 8.360 nan 0.000 0.496 283 D N -0.742 119.654 120.400 -0.008 0.000 2.712 283 D HA 0.207 4.847 4.640 -0.000 0.000 0.252 283 D C -0.082 176.216 176.300 -0.002 0.000 1.123 283 D CA -0.447 53.551 54.000 -0.004 0.000 1.109 283 D CB -0.029 40.769 40.800 -0.003 0.000 1.313 283 D HN 0.205 nan 8.370 nan 0.000 0.629 284 T N 0.000 114.554 114.554 -0.000 0.000 3.816 284 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 284 T CA 0.000 62.101 62.100 0.002 0.000 1.349 284 T CB 0.000 68.870 68.868 0.003 0.000 0.612 284 T HN 0.000 nan 8.240 nan 0.000 0.658