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 3ely_1_A DATA FIRST_RESID 6 DATA SEQUENCE VTLGEVWKRQ LNMLGKQEFE RYKVSDITEV DRTAARRYLK EGRTDVGISV DATA SEQUENCE SRGAAKIRWL HERGYLRITG RVLDLGCGRG GWSYYAAAQK EVMSVKGYTL DATA SEQUENCE GIEGHEKPIH MQTLGWNIVK FKDKSNVFTM PTEPSDTLLC DIGESSSNPL DATA SEQUENCE VERDRTMKVL ENFERWKHVN TENFCVKVLA PYHPDVIEKL ERLQLRFGGG DATA SEQUENCE IVRVPFSRNS THEMYYISGA RNNITHMVNT TSRSLLRRMT RPSGKAIIEG DATA SEQUENCE DVFLPTGTRS V 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.115 176.094 0.035 0.000 1.182 6 V CA 0.000 62.321 62.300 0.035 0.000 1.235 6 V CB 0.000 31.845 31.823 0.037 0.000 1.184 7 T N -0.060 114.519 114.554 0.041 0.000 2.813 7 T HA 0.417 4.799 4.350 0.053 0.000 0.297 7 T C 1.179 175.902 174.700 0.039 0.000 1.036 7 T CA -0.014 62.111 62.100 0.041 0.000 1.044 7 T CB 1.136 70.033 68.868 0.048 0.000 0.993 7 T HN 0.206 nan 8.240 nan 0.000 0.535 8 L N 1.633 122.882 121.223 0.043 0.000 2.127 8 L HA 0.021 4.393 4.340 0.053 0.000 0.211 8 L C 2.943 179.856 176.870 0.073 0.000 1.089 8 L CA 1.634 56.506 54.840 0.053 0.000 0.757 8 L CB -1.048 41.042 42.059 0.052 0.000 0.899 8 L HN 1.031 nan 8.230 nan 0.000 0.434 9 G N -0.526 108.302 108.800 0.046 0.000 2.402 9 G HA2 -0.216 3.776 3.960 0.053 0.000 0.216 9 G HA3 -0.216 3.776 3.960 0.053 0.000 0.216 9 G C 1.403 176.192 174.900 -0.184 0.000 1.162 9 G CA 0.424 45.503 45.100 -0.036 0.000 0.777 9 G HN 0.413 nan 8.290 nan 0.000 0.539 10 E N 0.046 120.165 120.200 -0.135 0.000 2.106 10 E HA -0.075 4.307 4.350 0.053 0.000 0.192 10 E C 2.705 179.275 176.600 -0.050 0.000 0.984 10 E CA 0.826 57.160 56.400 -0.110 0.000 0.806 10 E CB -0.090 29.623 29.700 0.022 0.000 0.750 10 E HN 0.312 nan 8.360 nan 0.000 0.458 11 V N 0.743 120.658 119.914 0.001 0.000 2.343 11 V HA -0.246 3.906 4.120 0.053 0.000 0.247 11 V C 1.989 178.089 176.094 0.010 0.000 1.051 11 V CA 1.963 64.267 62.300 0.006 0.000 1.036 11 V CB -0.665 31.174 31.823 0.027 0.000 0.654 11 V HN 0.493 nan 8.190 nan 0.000 0.451 12 W N 1.805 123.035 121.300 -0.117 0.000 2.338 12 W HA -0.279 4.413 4.660 0.053 0.000 0.304 12 W C 2.464 178.915 176.519 -0.113 0.000 1.212 12 W CA 2.288 59.572 57.345 -0.102 0.000 1.264 12 W CB -0.185 29.239 29.460 -0.061 0.000 1.142 12 W HN 0.080 nan 8.180 nan 0.000 0.512 13 K N 1.179 121.365 120.400 -0.356 0.000 2.057 13 K HA -0.212 4.140 4.320 0.053 0.000 0.207 13 K C 2.283 178.630 176.600 -0.421 0.000 1.049 13 K CA 2.209 58.114 56.287 -0.637 0.000 0.931 13 K CB -0.692 31.623 32.500 -0.308 0.000 0.714 13 K HN 0.322 nan 8.250 nan 0.000 0.440 14 R N 0.097 120.450 120.500 -0.244 0.000 2.115 14 R HA -0.056 4.316 4.340 0.053 0.000 0.230 14 R C 2.061 178.246 176.300 -0.192 0.000 1.111 14 R CA 1.603 57.603 56.100 -0.167 0.000 0.976 14 R CB -0.189 30.055 30.300 -0.093 0.000 0.870 14 R HN 0.281 nan 8.270 nan 0.000 0.445 15 Q N 0.066 119.724 119.800 -0.236 0.000 2.187 15 Q HA -0.064 4.308 4.340 0.053 0.000 0.199 15 Q C 2.011 177.838 176.000 -0.289 0.000 0.957 15 Q CA 1.087 56.753 55.803 -0.229 0.000 0.857 15 Q CB 0.019 28.634 28.738 -0.205 0.000 0.929 15 Q HN 0.310 nan 8.270 nan 0.000 0.453 16 L N 0.923 121.885 121.223 -0.434 0.000 2.093 16 L HA -0.108 4.264 4.340 0.053 0.000 0.208 16 L C 1.245 178.003 176.870 -0.188 0.000 1.085 16 L CA 1.584 56.204 54.840 -0.367 0.000 0.755 16 L CB -0.228 41.453 42.059 -0.630 0.000 0.904 16 L HN 0.098 nan 8.230 nan 0.000 0.435 17 N N -0.707 117.863 118.700 -0.217 0.000 2.571 17 N HA -0.022 4.750 4.740 0.053 0.000 0.189 17 N C 1.188 176.625 175.510 -0.122 0.000 1.154 17 N CA 0.796 53.754 53.050 -0.154 0.000 0.907 17 N CB -0.017 38.387 38.487 -0.138 0.000 0.977 17 N HN 0.508 nan 8.380 nan 0.000 0.449 18 M N -0.483 119.046 119.600 -0.119 0.000 2.313 18 M HA 0.209 4.721 4.480 0.053 0.000 0.273 18 M C -0.146 176.111 176.300 -0.072 0.000 1.049 18 M CA -0.037 55.207 55.300 -0.092 0.000 1.004 18 M CB 0.908 33.452 32.600 -0.093 0.000 1.461 18 M HN -0.111 nan 8.290 nan 0.000 0.514 19 L N 0.480 121.668 121.223 -0.058 0.000 2.371 19 L HA 0.392 4.764 4.340 0.053 0.000 0.272 19 L C 0.936 177.810 176.870 0.006 0.000 1.124 19 L CA -0.630 54.205 54.840 -0.007 0.000 0.816 19 L CB 0.622 42.718 42.059 0.062 0.000 1.129 19 L HN 0.088 nan 8.230 nan 0.000 0.448 20 G N 0.913 109.724 108.800 0.018 0.000 2.599 20 G HA2 0.120 4.112 3.960 0.053 0.000 0.264 20 G HA3 0.120 4.112 3.960 0.053 0.000 0.264 20 G C 0.652 175.592 174.900 0.067 0.000 1.200 20 G CA -0.420 44.690 45.100 0.016 0.000 0.896 20 G HN 0.813 nan 8.290 nan 0.000 0.536 21 K N -0.571 119.855 120.400 0.045 0.000 2.015 21 K HA -0.264 4.088 4.320 0.053 0.000 0.216 21 K C 2.364 179.053 176.600 0.148 0.000 1.052 21 K CA 2.317 58.657 56.287 0.088 0.000 0.937 21 K CB -0.244 32.283 32.500 0.045 0.000 0.719 21 K HN 0.644 nan 8.250 nan 0.000 0.446 22 Q N 0.155 120.010 119.800 0.093 0.000 2.084 22 Q HA -0.229 4.143 4.340 0.053 0.000 0.202 22 Q C 1.767 177.824 176.000 0.094 0.000 0.978 22 Q CA 2.043 57.894 55.803 0.080 0.000 0.844 22 Q CB 0.026 28.793 28.738 0.048 0.000 0.898 22 Q HN 0.379 nan 8.270 nan 0.000 0.426 23 E N -0.186 120.073 120.200 0.097 0.000 2.110 23 E HA -0.168 4.214 4.350 0.053 0.000 0.193 23 E C 1.474 178.170 176.600 0.160 0.000 0.988 23 E CA 1.348 57.805 56.400 0.095 0.000 0.804 23 E CB -0.249 29.486 29.700 0.058 0.000 0.745 23 E HN 0.409 nan 8.360 nan 0.000 0.458 24 F N 1.578 121.560 119.950 0.052 0.000 2.113 24 F HA -0.149 4.411 4.527 0.055 0.000 0.297 24 F C 2.008 177.871 175.800 0.106 0.000 1.103 24 F CA 1.273 59.328 58.000 0.092 0.000 1.248 24 F CB 0.126 39.154 39.000 0.046 0.000 0.999 24 F HN -0.098 nan 8.300 nan 0.000 0.475 25 E N 0.404 120.673 120.200 0.115 0.000 2.110 25 E HA -0.228 4.154 4.350 0.053 0.000 0.193 25 E C 2.339 178.905 176.600 -0.058 0.000 0.988 25 E CA 1.102 57.501 56.400 -0.001 0.000 0.804 25 E CB -0.583 29.171 29.700 0.090 0.000 0.745 25 E HN 0.466 nan 8.360 nan 0.000 0.458 26 R N -0.077 120.425 120.500 0.003 0.000 2.066 26 R HA -0.156 4.216 4.340 0.053 0.000 0.232 26 R C 2.381 178.681 176.300 -0.000 0.000 1.131 26 R CA 1.199 57.301 56.100 0.005 0.000 0.955 26 R CB -0.436 29.885 30.300 0.035 0.000 0.851 26 R HN 0.228 nan 8.270 nan 0.000 0.432 27 Y N 2.179 122.411 120.300 -0.114 0.000 2.181 27 Y HA -0.264 4.319 4.550 0.056 0.000 0.288 27 Y C 2.228 178.024 175.900 -0.172 0.000 1.146 27 Y CA 2.235 60.261 58.100 -0.123 0.000 1.164 27 Y CB -0.047 38.349 38.460 -0.107 0.000 0.982 27 Y HN 0.110 nan 8.280 nan 0.000 0.515 28 K N 0.343 120.459 120.400 -0.473 0.000 2.283 28 K HA -0.094 4.258 4.320 0.053 0.000 0.202 28 K C 1.239 177.604 176.600 -0.391 0.000 1.048 28 K CA 1.704 57.644 56.287 -0.578 0.000 0.948 28 K CB -0.435 31.682 32.500 -0.639 0.000 0.742 28 K HN 0.384 nan 8.250 nan 0.000 0.458 29 V N -2.189 117.556 119.914 -0.281 0.000 3.578 29 V HA 0.199 4.351 4.120 0.053 0.000 0.290 29 V C 0.199 176.184 176.094 -0.181 0.000 1.376 29 V CA -0.616 61.567 62.300 -0.195 0.000 1.083 29 V CB 0.328 32.076 31.823 -0.125 0.000 0.911 29 V HN 0.105 nan 8.190 nan 0.000 0.433 30 S N 2.776 118.353 115.700 -0.204 0.000 2.506 30 S HA 0.151 4.653 4.470 0.053 0.000 0.291 30 S C 0.495 175.008 174.600 -0.144 0.000 1.230 30 S CA 0.739 58.857 58.200 -0.137 0.000 1.107 30 S CB -0.305 62.845 63.200 -0.084 0.000 0.942 30 S HN 0.749 nan 8.310 nan 0.000 0.502 31 D N -0.062 120.269 120.400 -0.115 0.000 3.077 31 D HA -0.185 4.487 4.640 0.053 0.000 0.217 31 D C 0.312 176.516 176.300 -0.160 0.000 1.162 31 D CA 1.267 55.197 54.000 -0.116 0.000 0.943 31 D CB -1.843 38.902 40.800 -0.092 0.000 1.122 31 D HN 0.751 nan 8.370 nan 0.000 0.413 32 I N -2.641 117.817 120.570 -0.187 0.000 3.276 32 I HA 0.449 4.651 4.170 0.053 0.000 0.306 32 I C 0.457 176.414 176.117 -0.267 0.000 1.060 32 I CA -0.350 60.808 61.300 -0.237 0.000 1.133 32 I CB 0.946 38.812 38.000 -0.225 0.000 1.473 32 I HN -0.173 nan 8.210 nan 0.000 0.649 33 T N 1.629 115.937 114.554 -0.410 0.000 2.859 33 T HA 0.492 4.874 4.350 0.053 0.000 0.281 33 T C -0.565 173.921 174.700 -0.357 0.000 1.005 33 T CA -0.577 61.211 62.100 -0.521 0.000 1.025 33 T CB 1.356 69.630 68.868 -0.990 0.000 0.977 33 T HN 0.613 nan 8.240 nan 0.000 0.458 34 E N 1.160 121.302 120.200 -0.096 0.000 2.314 34 E HA 0.495 4.877 4.350 0.053 0.000 0.272 34 E C -0.730 176.009 176.600 0.231 0.000 0.884 34 E CA -0.974 55.504 56.400 0.130 0.000 0.753 34 E CB 2.540 32.263 29.700 0.038 0.000 1.213 34 E HN 0.544 nan 8.360 nan 0.000 0.432 35 V N -0.429 119.634 119.914 0.248 0.000 2.607 35 V HA 0.298 4.450 4.120 0.053 0.000 0.289 35 V C 0.185 176.314 176.094 0.058 0.000 1.053 35 V CA -0.766 61.608 62.300 0.122 0.000 0.996 35 V CB 1.391 33.203 31.823 -0.019 0.000 0.995 35 V HN 0.604 nan 8.190 nan 0.000 0.476 36 D N 3.436 123.866 120.400 0.050 0.000 2.342 36 D HA 0.155 4.827 4.640 0.053 0.000 0.260 36 D C 0.908 177.230 176.300 0.038 0.000 1.278 36 D CA -0.045 53.986 54.000 0.052 0.000 0.910 36 D CB 0.724 41.573 40.800 0.081 0.000 1.079 36 D HN 0.504 nan 8.370 nan 0.000 0.496 37 R N 2.326 122.844 120.500 0.030 0.000 2.317 37 R HA -0.006 4.365 4.340 0.053 0.000 0.208 37 R C 1.689 178.018 176.300 0.048 0.000 0.914 37 R CA 0.031 56.145 56.100 0.024 0.000 1.060 37 R CB -0.398 29.908 30.300 0.011 0.000 1.015 37 R HN 0.447 nan 8.270 nan 0.000 0.498 38 T N 0.897 115.484 114.554 0.055 0.000 2.652 38 T HA -0.179 4.203 4.350 0.053 0.000 0.267 38 T C 1.879 176.598 174.700 0.031 0.000 1.039 38 T CA 1.847 63.968 62.100 0.036 0.000 1.153 38 T CB 0.064 68.949 68.868 0.029 0.000 0.863 38 T HN 0.338 nan 8.240 nan 0.000 0.428 39 A N 1.102 123.984 122.820 0.105 0.000 1.883 39 A HA 0.147 4.499 4.320 0.053 0.000 0.217 39 A C 2.743 180.426 177.584 0.164 0.000 1.186 39 A CA 2.341 54.456 52.037 0.130 0.000 0.624 39 A CB -1.399 17.791 19.000 0.318 0.000 0.822 39 A HN 0.719 nan 8.150 nan 0.000 0.444 40 A N -0.646 122.308 122.820 0.224 0.000 1.930 40 A HA -0.115 4.237 4.320 0.053 0.000 0.217 40 A C 2.224 179.871 177.584 0.105 0.000 1.175 40 A CA 1.546 53.706 52.037 0.204 0.000 0.627 40 A CB -0.418 18.660 19.000 0.131 0.000 0.815 40 A HN 0.533 nan 8.150 nan 0.000 0.443 41 R N -0.806 119.721 120.500 0.045 0.000 2.081 41 R HA -0.123 4.249 4.340 0.053 0.000 0.235 41 R C 2.503 178.785 176.300 -0.030 0.000 1.131 41 R CA 1.584 57.690 56.100 0.009 0.000 0.960 41 R CB -0.328 29.972 30.300 -0.000 0.000 0.856 41 R HN 0.621 nan 8.270 nan 0.000 0.436 42 R N -0.047 120.391 120.500 -0.104 0.000 2.097 42 R HA -0.226 4.146 4.340 0.053 0.000 0.236 42 R C 1.694 177.863 176.300 -0.218 0.000 1.135 42 R CA 2.025 57.983 56.100 -0.238 0.000 0.934 42 R CB -0.367 29.662 30.300 -0.452 0.000 0.846 42 R HN 0.246 nan 8.270 nan 0.000 0.431 43 Y N 0.588 120.897 120.300 0.015 0.000 2.373 43 Y HA -0.038 4.540 4.550 0.047 0.000 0.293 43 Y C 2.140 178.037 175.900 -0.005 0.000 1.129 43 Y CA 0.737 58.839 58.100 0.003 0.000 1.226 43 Y CB -0.204 38.258 38.460 0.004 0.000 1.000 43 Y HN 0.063 nan 8.280 nan 0.000 0.549 44 L N -0.241 121.057 121.223 0.124 0.000 2.093 44 L HA -0.218 4.154 4.340 0.053 0.000 0.208 44 L C 2.273 179.167 176.870 0.040 0.000 1.085 44 L CA 1.434 56.313 54.840 0.066 0.000 0.755 44 L CB -0.418 41.668 42.059 0.046 0.000 0.904 44 L HN 0.147 nan 8.230 nan 0.000 0.435 45 K N 0.085 120.499 120.400 0.023 0.000 2.002 45 K HA -0.192 4.160 4.320 0.053 0.000 0.209 45 K C 1.993 178.603 176.600 0.017 0.000 1.048 45 K CA 1.500 57.793 56.287 0.009 0.000 0.930 45 K CB -0.136 32.358 32.500 -0.010 0.000 0.714 45 K HN 0.322 nan 8.250 nan 0.000 0.438 46 E N -0.588 119.628 120.200 0.027 0.000 2.097 46 E HA -0.166 4.216 4.350 0.053 0.000 0.196 46 E C 0.945 177.571 176.600 0.044 0.000 1.000 46 E CA 1.097 57.522 56.400 0.042 0.000 0.804 46 E CB -0.055 29.695 29.700 0.083 0.000 0.740 46 E HN 0.564 nan 8.360 nan 0.000 0.454 47 G N 1.010 109.841 108.800 0.052 0.000 2.145 47 G HA2 -0.228 3.764 3.960 0.053 0.000 0.176 47 G HA3 -0.228 3.764 3.960 0.053 0.000 0.176 47 G C -0.194 174.723 174.900 0.028 0.000 1.013 47 G CA -0.297 44.824 45.100 0.036 0.000 0.689 47 G HN 0.017 nan 8.290 nan 0.000 0.506 48 R N 0.454 120.980 120.500 0.044 0.000 2.340 48 R HA 0.449 4.821 4.340 0.053 0.000 0.300 48 R C 1.401 177.659 176.300 -0.069 0.000 1.069 48 R CA 0.654 56.753 56.100 -0.002 0.000 0.984 48 R CB 0.637 30.948 30.300 0.018 0.000 1.003 48 R HN 0.388 nan 8.270 nan 0.000 0.459 49 T N -2.719 111.767 114.554 -0.114 0.000 3.085 49 T HA 0.020 4.402 4.350 0.053 0.000 0.264 49 T C 0.399 174.957 174.700 -0.236 0.000 1.019 49 T CA -0.292 61.684 62.100 -0.206 0.000 0.910 49 T CB 0.098 68.820 68.868 -0.243 0.000 1.059 49 T HN 0.582 nan 8.240 nan 0.000 0.542 50 D N 0.604 120.892 120.400 -0.186 0.000 2.440 50 D HA 0.232 4.904 4.640 0.053 0.000 0.216 50 D C 0.046 176.232 176.300 -0.189 0.000 1.150 50 D CA -0.337 53.560 54.000 -0.172 0.000 0.832 50 D CB 0.035 40.758 40.800 -0.128 0.000 0.992 50 D HN 0.323 nan 8.370 nan 0.000 0.502 51 V N 0.332 120.103 119.914 -0.239 0.000 2.667 51 V HA 0.674 4.826 4.120 0.053 0.000 0.308 51 V C 1.060 177.044 176.094 -0.184 0.000 1.048 51 V CA -0.872 61.254 62.300 -0.290 0.000 0.928 51 V CB 1.987 33.454 31.823 -0.593 0.000 1.004 51 V HN 0.208 nan 8.190 nan 0.000 0.444 52 G N 3.893 112.625 108.800 -0.114 0.000 3.717 52 G HA2 0.458 4.450 3.960 0.053 0.000 0.258 52 G HA3 0.458 4.450 3.960 0.053 0.000 0.258 52 G C -0.144 174.827 174.900 0.118 0.000 1.088 52 G CA -0.078 45.015 45.100 -0.010 0.000 1.737 52 G HN 0.652 nan 8.290 nan 0.000 0.648 53 I N -2.363 118.257 120.570 0.084 0.000 2.676 53 I HA 0.651 4.853 4.170 0.053 0.000 0.309 53 I C 0.192 176.342 176.117 0.056 0.000 0.990 53 I CA -0.945 60.461 61.300 0.175 0.000 1.168 53 I CB 1.661 39.791 38.000 0.216 0.000 1.343 53 I HN -0.133 nan 8.210 nan 0.000 0.482 54 S N 1.879 117.600 115.700 0.035 0.000 2.537 54 S HA 0.220 4.722 4.470 0.053 0.000 0.275 54 S C 1.262 175.880 174.600 0.029 0.000 1.272 54 S CA -0.484 57.732 58.200 0.027 0.000 1.050 54 S CB 1.546 64.746 63.200 0.000 0.000 0.961 54 S HN 0.729 nan 8.310 nan 0.000 0.496 55 V N 0.888 120.831 119.914 0.049 0.000 3.305 55 V HA 0.118 4.270 4.120 0.053 0.000 0.269 55 V C 0.612 176.734 176.094 0.047 0.000 1.157 55 V CA 0.860 63.188 62.300 0.047 0.000 1.157 55 V CB -1.245 30.621 31.823 0.071 0.000 0.772 55 V HN 0.759 nan 8.190 nan 0.000 0.498 56 S N -1.261 114.469 115.700 0.051 0.000 2.607 56 S HA 0.518 5.020 4.470 0.053 0.000 0.273 56 S C 0.367 174.973 174.600 0.009 0.000 1.148 56 S CA -0.419 57.800 58.200 0.032 0.000 0.833 56 S CB 2.019 65.242 63.200 0.039 0.000 1.130 56 S HN 0.202 nan 8.310 nan 0.000 0.470 57 R N 0.446 120.945 120.500 -0.002 0.000 2.189 57 R HA 0.021 4.393 4.340 0.053 0.000 0.223 57 R C 1.975 178.258 176.300 -0.029 0.000 1.092 57 R CA 1.613 57.697 56.100 -0.025 0.000 0.989 57 R CB -1.047 29.251 30.300 -0.004 0.000 0.876 57 R HN 0.883 nan 8.270 nan 0.000 0.457 58 G N -0.221 108.598 108.800 0.031 0.000 2.443 58 G HA2 -0.222 3.770 3.960 0.053 0.000 0.219 58 G HA3 -0.222 3.770 3.960 0.053 0.000 0.219 58 G C 1.443 176.487 174.900 0.240 0.000 1.131 58 G CA 0.563 45.735 45.100 0.119 0.000 0.775 58 G HN 0.421 nan 8.290 nan 0.000 0.547 59 A N 1.311 124.215 122.820 0.140 0.000 1.986 59 A HA 0.158 4.510 4.320 0.053 0.000 0.220 59 A C 2.779 180.191 177.584 -0.287 0.000 1.171 59 A CA 2.181 54.220 52.037 0.003 0.000 0.640 59 A CB -0.686 18.320 19.000 0.010 0.000 0.811 59 A HN 0.784 nan 8.150 nan 0.000 0.451 60 A N -0.274 122.338 122.820 -0.347 0.000 1.978 60 A HA -0.189 4.163 4.320 0.053 0.000 0.220 60 A C 2.098 179.282 177.584 -0.666 0.000 1.170 60 A CA 1.852 53.491 52.037 -0.664 0.000 0.636 60 A CB -0.379 18.013 19.000 -1.014 0.000 0.810 60 A HN 0.600 nan 8.150 nan 0.000 0.448 61 K N -0.857 119.312 120.400 -0.385 0.000 2.031 61 K HA 0.040 4.391 4.320 0.053 0.000 0.205 61 K C 1.914 178.326 176.600 -0.312 0.000 1.049 61 K CA 1.366 57.516 56.287 -0.228 0.000 0.939 61 K CB -0.268 32.191 32.500 -0.068 0.000 0.717 61 K HN 0.551 nan 8.250 nan 0.000 0.438 62 I N 1.101 121.312 120.570 -0.600 0.000 2.353 62 I HA -0.234 3.968 4.170 0.053 0.000 0.248 62 I C 2.628 178.360 176.117 -0.641 0.000 1.119 62 I CA 0.820 61.609 61.300 -0.852 0.000 1.417 62 I CB 0.031 37.139 38.000 -1.485 0.000 1.078 62 I HN 0.100 nan 8.210 nan 0.000 0.421 63 R N 0.093 120.126 120.500 -0.778 0.000 2.080 63 R HA -0.292 4.080 4.340 0.053 0.000 0.236 63 R C 2.251 178.464 176.300 -0.145 0.000 1.137 63 R CA 2.562 58.303 56.100 -0.598 0.000 0.943 63 R CB -0.738 29.256 30.300 -0.510 0.000 0.846 63 R HN 0.536 nan 8.270 nan 0.000 0.431 64 W N 1.181 122.346 121.300 -0.226 0.000 2.317 64 W HA -0.225 4.462 4.660 0.045 0.000 0.318 64 W C 1.826 178.354 176.519 0.016 0.000 1.227 64 W CA 1.848 59.176 57.345 -0.028 0.000 1.269 64 W CB -0.472 29.049 29.460 0.102 0.000 1.155 64 W HN 0.099 nan 8.180 nan 0.000 0.484 65 L N -0.680 120.645 121.223 0.171 0.000 2.042 65 L HA -0.287 4.085 4.340 0.053 0.000 0.210 65 L C 2.594 179.477 176.870 0.023 0.000 1.076 65 L CA 1.900 56.797 54.840 0.095 0.000 0.749 65 L CB -1.302 40.765 42.059 0.014 0.000 0.893 65 L HN 0.092 nan 8.230 nan 0.000 0.432 66 H N 0.424 119.419 119.070 -0.126 0.000 2.299 66 H HA -0.140 4.448 4.556 0.053 0.000 0.302 66 H C 2.122 177.391 175.328 -0.099 0.000 1.078 66 H CA 1.850 57.851 56.048 -0.078 0.000 1.323 66 H CB 0.060 29.845 29.762 0.039 0.000 1.381 66 H HN 0.293 nan 8.280 nan 0.000 0.498 67 E N -0.268 119.813 120.200 -0.200 0.000 2.204 67 E HA -0.104 4.278 4.350 0.053 0.000 0.194 67 E C 2.033 178.441 176.600 -0.320 0.000 0.989 67 E CA 0.385 56.617 56.400 -0.280 0.000 0.824 67 E CB 0.201 29.800 29.700 -0.168 0.000 0.756 67 E HN 0.302 nan 8.360 nan 0.000 0.477 68 R N -0.412 119.848 120.500 -0.400 0.000 2.299 68 R HA 0.021 4.393 4.340 0.053 0.000 0.197 68 R C 1.102 177.094 176.300 -0.514 0.000 0.971 68 R CA 0.774 56.573 56.100 -0.501 0.000 1.030 68 R CB 0.518 30.373 30.300 -0.742 0.000 0.932 68 R HN 0.309 nan 8.270 nan 0.000 0.477 69 G N 0.445 109.021 108.800 -0.373 0.000 2.137 69 G HA2 -0.302 3.690 3.960 0.053 0.000 0.237 69 G HA3 -0.302 3.690 3.960 0.053 0.000 0.237 69 G C 0.395 175.098 174.900 -0.329 0.000 1.002 69 G CA 0.140 45.047 45.100 -0.323 0.000 0.702 69 G HN 0.412 nan 8.290 nan 0.000 0.515 70 Y N -0.825 119.383 120.300 -0.152 0.000 2.519 70 Y HA 0.482 5.063 4.550 0.051 0.000 0.287 70 Y C 1.431 177.261 175.900 -0.115 0.000 1.128 70 Y CA 1.096 59.130 58.100 -0.110 0.000 1.282 70 Y CB 0.412 38.827 38.460 -0.074 0.000 1.027 70 Y HN 0.626 nan 8.280 nan 0.000 0.551 71 L N -1.719 119.520 121.223 0.027 0.000 2.556 71 L HA 0.566 4.938 4.340 0.053 0.000 0.257 71 L C -1.304 175.590 176.870 0.040 0.000 0.955 71 L CA -1.006 53.818 54.840 -0.028 0.000 0.850 71 L CB 1.854 43.871 42.059 -0.070 0.000 1.398 71 L HN -0.311 nan 8.230 nan 0.000 0.412 72 R N 3.000 123.499 120.500 -0.002 0.000 2.486 72 R HA 0.738 5.110 4.340 0.053 0.000 0.286 72 R C -1.128 175.155 176.300 -0.028 0.000 0.999 72 R CA -0.652 55.473 56.100 0.042 0.000 0.993 72 R CB 1.665 31.969 30.300 0.007 0.000 1.084 72 R HN 0.626 nan 8.270 nan 0.000 0.487 73 I N 1.123 121.650 120.570 -0.072 0.000 2.447 73 I HA 0.334 4.536 4.170 0.053 0.000 0.287 73 I C -0.442 175.614 176.117 -0.102 0.000 1.023 73 I CA -0.309 60.892 61.300 -0.166 0.000 1.083 73 I CB 2.307 40.069 38.000 -0.396 0.000 1.245 73 I HN 0.481 nan 8.210 nan 0.000 0.434 74 T N 3.333 117.846 114.554 -0.068 0.000 3.047 74 T HA 0.572 4.954 4.350 0.053 0.000 0.340 74 T C 0.105 174.785 174.700 -0.033 0.000 1.421 74 T CA 0.476 62.552 62.100 -0.041 0.000 1.090 74 T CB 1.724 70.580 68.868 -0.020 0.000 1.292 74 T HN 1.106 nan 8.240 nan 0.000 0.480 75 G N 3.405 112.184 108.800 -0.035 0.000 2.561 75 G HA2 -0.237 3.755 3.960 0.053 0.000 0.289 75 G HA3 -0.237 3.755 3.960 0.053 0.000 0.289 75 G C -0.467 174.411 174.900 -0.036 0.000 1.169 75 G CA 0.034 45.116 45.100 -0.030 0.000 0.980 75 G HN 0.888 nan 8.290 nan 0.000 0.550 76 R N -0.085 120.399 120.500 -0.027 0.000 2.202 76 R HA 0.506 4.878 4.340 0.053 0.000 0.334 76 R C -0.479 175.815 176.300 -0.010 0.000 1.036 76 R CA -0.467 55.617 56.100 -0.026 0.000 0.878 76 R CB 1.591 31.877 30.300 -0.025 0.000 1.067 76 R HN 0.346 nan 8.270 nan 0.000 0.457 77 V N 5.819 125.720 119.914 -0.022 0.000 2.398 77 V HA 0.330 4.482 4.120 0.053 0.000 0.286 77 V C -0.002 176.094 176.094 0.002 0.000 1.026 77 V CA -0.721 61.575 62.300 -0.006 0.000 0.868 77 V CB 1.604 33.409 31.823 -0.029 0.000 0.982 77 V HN 0.597 nan 8.190 nan 0.000 0.443 78 L N 3.993 125.242 121.223 0.044 0.000 2.296 78 L HA 0.558 4.930 4.340 0.053 0.000 0.286 78 L C -0.596 176.294 176.870 0.033 0.000 1.023 78 L CA -0.288 54.574 54.840 0.037 0.000 0.812 78 L CB 1.732 43.843 42.059 0.086 0.000 1.223 78 L HN 0.578 nan 8.230 nan 0.000 0.421 79 D N 4.509 124.911 120.400 0.004 0.000 2.461 79 D HA 0.351 5.023 4.640 0.053 0.000 0.240 79 D C -0.859 175.433 176.300 -0.014 0.000 1.094 79 D CA -0.231 53.798 54.000 0.049 0.000 0.868 79 D CB 0.859 41.718 40.800 0.099 0.000 1.062 79 D HN 0.239 nan 8.370 nan 0.000 0.530 80 L N 2.965 124.144 121.223 -0.073 0.000 2.265 80 L HA 0.539 4.911 4.340 0.053 0.000 0.288 80 L C 1.241 178.029 176.870 -0.138 0.000 1.058 80 L CA -0.815 53.927 54.840 -0.162 0.000 0.809 80 L CB 1.408 43.256 42.059 -0.351 0.000 1.179 80 L HN 0.674 nan 8.230 nan 0.000 0.429 81 G N 2.199 110.925 108.800 -0.123 0.000 2.385 81 G HA2 -0.252 3.740 3.960 0.053 0.000 0.294 81 G HA3 -0.252 3.740 3.960 0.053 0.000 0.294 81 G C 0.712 175.533 174.900 -0.131 0.000 1.070 81 G CA 0.084 45.104 45.100 -0.133 0.000 1.172 81 G HN 0.994 nan 8.290 nan 0.000 0.516 82 C N -0.320 118.937 119.300 -0.073 0.000 2.468 82 C HA 0.534 5.026 4.460 0.053 0.000 0.277 82 C C 2.657 177.590 174.990 -0.096 0.000 1.400 82 C CA 0.694 59.679 59.018 -0.054 0.000 1.770 82 C CB -1.124 26.658 27.740 0.070 0.000 1.905 82 C HN 2.509 nan 8.230 nan 0.000 0.519 83 G N 1.639 110.378 108.800 -0.101 0.000 2.622 83 G HA2 -0.362 3.630 3.960 0.053 0.000 0.307 83 G HA3 -0.362 3.630 3.960 0.053 0.000 0.307 83 G C 0.965 175.786 174.900 -0.132 0.000 1.226 83 G CA 0.818 45.860 45.100 -0.095 0.000 0.997 83 G HN 0.548 nan 8.290 nan 0.000 0.551 84 R N 1.391 121.835 120.500 -0.092 0.000 2.152 84 R HA 0.264 4.636 4.340 0.053 0.000 0.232 84 R C 2.090 178.338 176.300 -0.086 0.000 1.117 84 R CA 1.578 57.627 56.100 -0.085 0.000 0.981 84 R CB -0.294 29.997 30.300 -0.016 0.000 0.870 84 R HN 2.054 nan 8.270 nan 0.000 0.451 85 G N -1.236 107.558 108.800 -0.010 0.000 2.145 85 G HA2 -0.165 3.827 3.960 0.053 0.000 0.145 85 G HA3 -0.165 3.827 3.960 0.053 0.000 0.145 85 G C 0.691 175.793 174.900 0.337 0.000 1.017 85 G CA -0.119 45.062 45.100 0.135 0.000 0.682 85 G HN 0.442 nan 8.290 nan 0.000 0.504 86 G N -0.255 108.714 108.800 0.282 0.000 2.432 86 G HA2 -0.061 3.931 3.960 0.053 0.000 0.219 86 G HA3 -0.061 3.931 3.960 0.053 0.000 0.219 86 G C 1.408 176.574 174.900 0.442 0.000 1.135 86 G CA 1.612 46.916 45.100 0.341 0.000 0.767 86 G HN 0.425 nan 8.290 nan 0.000 0.550 87 W N 1.304 122.668 121.300 0.106 0.000 2.418 87 W HA 0.143 4.835 4.660 0.053 0.000 0.292 87 W C 2.918 179.505 176.519 0.113 0.000 1.213 87 W CA 0.785 58.185 57.345 0.092 0.000 1.283 87 W CB -0.760 28.726 29.460 0.044 0.000 1.119 87 W HN 0.144 nan 8.180 nan 0.000 0.542 88 S N -0.718 115.165 115.700 0.304 0.000 2.345 88 S HA -0.211 4.291 4.470 0.053 0.000 0.220 88 S C 1.643 176.249 174.600 0.010 0.000 1.031 88 S CA 1.452 59.705 58.200 0.087 0.000 0.996 88 S CB -0.915 62.300 63.200 0.026 0.000 0.882 88 S HN 0.268 nan 8.310 nan 0.000 0.445 89 Y N -0.222 120.210 120.300 0.219 0.000 2.224 89 Y HA -0.182 4.400 4.550 0.054 0.000 0.289 89 Y C 2.355 178.329 175.900 0.123 0.000 1.146 89 Y CA 1.467 59.665 58.100 0.162 0.000 1.182 89 Y CB -0.433 38.137 38.460 0.184 0.000 0.983 89 Y HN 0.310 nan 8.280 nan 0.000 0.524 90 Y N 0.368 120.778 120.300 0.183 0.000 2.145 90 Y HA -0.283 4.297 4.550 0.050 0.000 0.286 90 Y C 2.429 178.329 175.900 -0.000 0.000 1.145 90 Y CA 1.182 59.322 58.100 0.068 0.000 1.148 90 Y CB -0.719 37.739 38.460 -0.003 0.000 0.981 90 Y HN 0.051 nan 8.280 nan 0.000 0.507 91 A N 0.735 123.551 122.820 -0.007 0.000 1.883 91 A HA -0.196 4.156 4.320 0.053 0.000 0.217 91 A C 2.404 179.892 177.584 -0.160 0.000 1.186 91 A CA 2.189 54.144 52.037 -0.136 0.000 0.624 91 A CB -1.618 17.354 19.000 -0.047 0.000 0.822 91 A HN 0.646 nan 8.150 nan 0.000 0.444 92 A N -0.606 122.163 122.820 -0.085 0.000 2.070 92 A HA 0.228 4.580 4.320 0.053 0.000 0.220 92 A C 2.212 179.753 177.584 -0.072 0.000 1.159 92 A CA 1.742 53.736 52.037 -0.073 0.000 0.656 92 A CB -0.674 18.310 19.000 -0.027 0.000 0.800 92 A HN 1.110 nan 8.150 nan 0.000 0.453 93 A N -1.261 121.500 122.820 -0.099 0.000 2.238 93 A HA 0.175 4.527 4.320 0.053 0.000 0.208 93 A C 0.748 178.241 177.584 -0.152 0.000 1.177 93 A CA 0.086 52.061 52.037 -0.103 0.000 0.804 93 A CB -0.025 18.919 19.000 -0.094 0.000 0.823 93 A HN 0.431 nan 8.150 nan 0.000 0.482 94 Q N 0.156 119.838 119.800 -0.197 0.000 2.267 94 Q HA 0.208 4.580 4.340 0.053 0.000 0.255 94 Q C 0.777 176.716 176.000 -0.102 0.000 0.923 94 Q CA 0.082 55.785 55.803 -0.166 0.000 0.925 94 Q CB 1.451 30.059 28.738 -0.217 0.000 1.195 94 Q HN 0.649 nan 8.270 nan 0.000 0.417 95 K N 1.569 121.928 120.400 -0.068 0.000 2.288 95 K HA -0.094 4.258 4.320 0.053 0.000 0.201 95 K C 0.791 177.361 176.600 -0.050 0.000 1.048 95 K CA 1.216 57.470 56.287 -0.054 0.000 0.956 95 K CB 0.324 32.800 32.500 -0.041 0.000 0.746 95 K HN 0.385 nan 8.250 nan 0.000 0.461 96 E N 1.046 121.218 120.200 -0.046 0.000 2.502 96 E HA 0.017 4.399 4.350 0.053 0.000 0.194 96 E C -0.005 176.565 176.600 -0.051 0.000 1.062 96 E CA 0.003 56.379 56.400 -0.040 0.000 0.867 96 E CB -0.094 29.592 29.700 -0.024 0.000 0.888 96 E HN 0.102 nan 8.360 nan 0.000 0.510 97 V N 2.163 122.035 119.914 -0.069 0.000 2.498 97 V HA 0.061 4.213 4.120 0.053 0.000 0.279 97 V C 0.946 176.995 176.094 -0.074 0.000 1.048 97 V CA -0.135 62.119 62.300 -0.078 0.000 0.967 97 V CB 1.357 33.118 31.823 -0.103 0.000 0.988 97 V HN 0.082 nan 8.190 nan 0.000 0.473 98 M N 3.681 123.240 119.600 -0.068 0.000 2.557 98 M HA 0.188 4.700 4.480 0.053 0.000 0.262 98 M C 0.666 176.918 176.300 -0.081 0.000 1.168 98 M CA 0.891 56.150 55.300 -0.067 0.000 1.194 98 M CB 0.454 33.022 32.600 -0.054 0.000 1.311 98 M HN 0.834 nan 8.290 nan 0.000 0.489 99 S N -1.560 114.090 115.700 -0.083 0.000 2.570 99 S HA 0.756 5.258 4.470 0.053 0.000 0.270 99 S C -1.173 173.362 174.600 -0.109 0.000 1.149 99 S CA -1.066 57.074 58.200 -0.100 0.000 0.837 99 S CB 1.721 64.869 63.200 -0.087 0.000 1.124 99 S HN -0.074 nan 8.310 nan 0.000 0.465 100 V N 1.520 121.343 119.914 -0.151 0.000 2.577 100 V HA 0.735 4.887 4.120 0.053 0.000 0.303 100 V C -0.787 175.160 176.094 -0.246 0.000 1.042 100 V CA -0.583 61.611 62.300 -0.177 0.000 0.872 100 V CB 1.816 33.516 31.823 -0.206 0.000 0.998 100 V HN 1.038 nan 8.190 nan 0.000 0.423 101 K N 3.215 123.485 120.400 -0.217 0.000 2.413 101 K HA 0.745 5.096 4.320 0.053 0.000 0.257 101 K C -0.194 176.191 176.600 -0.359 0.000 0.946 101 K CA -0.120 55.977 56.287 -0.316 0.000 0.823 101 K CB 1.684 34.041 32.500 -0.238 0.000 1.109 101 K HN 0.847 nan 8.250 nan 0.000 0.427 102 G N 3.792 112.356 108.800 -0.394 0.000 2.417 102 G HA2 0.455 4.447 3.960 0.053 0.000 0.320 102 G HA3 0.455 4.447 3.960 0.053 0.000 0.320 102 G C -1.495 173.265 174.900 -0.232 0.000 1.204 102 G CA -0.422 44.593 45.100 -0.143 0.000 0.923 102 G HN 0.523 nan 8.290 nan 0.000 0.466 103 Y N 0.796 121.124 120.300 0.046 0.000 2.393 103 Y HA 0.707 5.289 4.550 0.054 0.000 0.341 103 Y C 0.673 176.544 175.900 -0.048 0.000 0.988 103 Y CA -0.561 57.543 58.100 0.006 0.000 1.078 103 Y CB 3.131 41.570 38.460 -0.034 0.000 1.203 103 Y HN 0.588 nan 8.280 nan 0.000 0.453 104 T N 2.293 116.920 114.554 0.121 0.000 2.802 104 T HA 0.330 4.712 4.350 0.053 0.000 0.311 104 T C 0.373 175.057 174.700 -0.027 0.000 1.405 104 T CA -0.524 61.575 62.100 -0.002 0.000 1.016 104 T CB 1.069 69.918 68.868 -0.033 0.000 1.352 104 T HN 0.663 nan 8.240 nan 0.000 0.498 105 L N 1.958 123.121 121.223 -0.101 0.000 1.988 105 L HA 0.204 4.576 4.340 0.053 0.000 0.207 105 L C 2.200 179.028 176.870 -0.071 0.000 1.071 105 L CA 1.392 56.146 54.840 -0.144 0.000 0.744 105 L CB -0.687 41.159 42.059 -0.355 0.000 0.893 105 L HN 1.087 nan 8.230 nan 0.000 0.433 106 G N 0.617 109.402 108.800 -0.025 0.000 2.203 106 G HA2 -0.298 3.694 3.960 0.053 0.000 0.263 106 G HA3 -0.298 3.694 3.960 0.053 0.000 0.263 106 G C 0.309 175.229 174.900 0.033 0.000 1.012 106 G CA 0.754 45.866 45.100 0.019 0.000 0.749 106 G HN 0.498 nan 8.290 nan 0.000 0.512 107 I N -3.888 116.704 120.570 0.037 0.000 3.640 107 I HA 0.660 4.862 4.170 0.053 0.000 0.288 107 I C 0.741 176.933 176.117 0.125 0.000 1.248 107 I CA -1.304 60.028 61.300 0.053 0.000 0.911 107 I CB 0.447 38.453 38.000 0.009 0.000 1.533 107 I HN 0.016 nan 8.210 nan 0.000 0.686 108 E N 1.113 121.376 120.200 0.104 0.000 2.752 108 E HA 0.137 4.519 4.350 0.053 0.000 0.241 108 E C 0.783 177.447 176.600 0.107 0.000 1.016 108 E CA 1.118 57.570 56.400 0.088 0.000 0.952 108 E CB -0.139 29.597 29.700 0.061 0.000 0.921 108 E HN 0.953 nan 8.360 nan 0.000 0.515 109 G N 3.606 112.425 108.800 0.032 0.000 2.217 109 G HA2 -0.240 3.752 3.960 0.053 0.000 0.246 109 G HA3 -0.240 3.752 3.960 0.053 0.000 0.246 109 G C 0.023 174.809 174.900 -0.189 0.000 0.990 109 G CA -0.273 44.779 45.100 -0.079 0.000 0.627 109 G HN 0.685 nan 8.290 nan 0.000 0.522 110 H N 1.941 121.003 119.070 -0.013 0.000 2.458 110 H HA 0.365 4.953 4.556 0.053 0.000 0.330 110 H C 0.313 175.623 175.328 -0.030 0.000 1.111 110 H CA -0.159 55.875 56.048 -0.023 0.000 1.245 110 H CB 1.174 30.920 29.762 -0.027 0.000 1.456 110 H HN 0.605 nan 8.280 nan 0.000 0.488 111 E N 3.285 123.516 120.200 0.053 0.000 2.383 111 E HA 0.133 4.515 4.350 0.053 0.000 0.264 111 E C -0.540 176.054 176.600 -0.010 0.000 1.050 111 E CA -0.275 56.129 56.400 0.005 0.000 0.896 111 E CB 1.371 31.059 29.700 -0.020 0.000 0.982 111 E HN 0.474 nan 8.360 nan 0.000 0.424 112 K N 2.167 122.547 120.400 -0.033 0.000 2.123 112 K HA 0.411 4.763 4.320 0.053 0.000 0.248 112 K C -2.440 174.075 176.600 -0.141 0.000 0.969 112 K CA -2.111 54.136 56.287 -0.066 0.000 0.882 112 K CB 0.695 33.171 32.500 -0.040 0.000 1.080 112 K HN 0.294 nan 8.250 nan 0.000 0.441 113 P HA 0.028 nan 4.420 nan 0.000 0.265 113 P C -0.682 176.470 177.300 -0.246 0.000 1.193 113 P CA 0.399 63.195 63.100 -0.506 0.000 0.765 113 P CB 0.327 31.498 31.700 -0.883 0.000 0.823 114 I N 2.942 123.422 120.570 -0.150 0.000 2.359 114 I HA 0.184 4.386 4.170 0.053 0.000 0.294 114 I C 1.022 177.253 176.117 0.189 0.000 0.987 114 I CA -0.732 60.585 61.300 0.028 0.000 1.225 114 I CB 0.752 38.769 38.000 0.029 0.000 1.366 114 I HN 0.438 nan 8.210 nan 0.000 0.466 115 H N 7.715 126.848 119.070 0.106 0.000 2.742 115 H HA 0.396 4.985 4.556 0.055 0.000 0.302 115 H C -1.322 174.022 175.328 0.026 0.000 1.069 115 H CA -0.319 55.828 56.048 0.165 0.000 1.446 115 H CB 1.225 31.040 29.762 0.089 0.000 1.462 115 H HN 0.506 nan 8.280 nan 0.000 0.499 116 M N 3.481 122.781 119.600 -0.499 0.000 2.631 116 M HA 0.185 4.697 4.480 0.053 0.000 0.288 116 M C -0.796 175.097 176.300 -0.678 0.000 1.260 116 M CA -0.283 54.606 55.300 -0.686 0.000 0.842 116 M CB 2.232 34.356 32.600 -0.792 0.000 1.743 116 M HN 0.662 nan 8.290 nan 0.000 0.461 117 Q N 0.762 120.200 119.800 -0.603 0.000 2.182 117 Q HA 0.247 4.619 4.340 0.053 0.000 0.270 117 Q C -0.423 175.505 176.000 -0.119 0.000 0.861 117 Q CA -0.337 55.085 55.803 -0.636 0.000 1.098 117 Q CB 0.285 28.487 28.738 -0.892 0.000 1.188 117 Q HN 0.884 nan 8.270 nan 0.000 0.464 118 T N -1.781 112.728 114.554 -0.076 0.000 2.734 118 T HA 0.160 4.542 4.350 0.053 0.000 0.314 118 T C 0.369 175.215 174.700 0.244 0.000 1.057 118 T CA -0.788 61.344 62.100 0.053 0.000 1.047 118 T CB 0.829 69.687 68.868 -0.017 0.000 0.991 118 T HN 0.160 nan 8.240 nan 0.000 0.540 119 L N 1.956 123.276 121.223 0.163 0.000 2.601 119 L HA 0.357 4.729 4.340 0.053 0.000 0.277 119 L C 1.451 178.389 176.870 0.114 0.000 1.219 119 L CA 1.981 56.899 54.840 0.130 0.000 0.915 119 L CB -0.723 41.369 42.059 0.055 0.000 1.160 119 L HN 1.217 nan 8.230 nan 0.000 0.494 120 G N 4.323 113.139 108.800 0.028 0.000 2.148 120 G HA2 -0.306 3.686 3.960 0.053 0.000 0.254 120 G HA3 -0.306 3.686 3.960 0.053 0.000 0.254 120 G C 0.774 175.652 174.900 -0.037 0.000 0.981 120 G CA 0.638 45.697 45.100 -0.069 0.000 0.670 120 G HN 1.071 nan 8.290 nan 0.000 0.528 121 W N 1.585 122.934 121.300 0.081 0.000 2.331 121 W HA -0.254 4.437 4.660 0.052 0.000 0.291 121 W C 1.528 178.079 176.519 0.054 0.000 1.214 121 W CA 1.345 58.772 57.345 0.137 0.000 1.228 121 W CB -1.175 28.386 29.460 0.168 0.000 1.135 121 W HN 0.664 nan 8.180 nan 0.000 0.537 122 N N 2.486 120.705 118.700 -0.802 0.000 2.520 122 N HA -0.130 4.642 4.740 0.053 0.000 0.185 122 N C 1.316 176.624 175.510 -0.337 0.000 1.068 122 N CA 1.693 54.269 53.050 -0.790 0.000 0.911 122 N CB -0.664 37.207 38.487 -1.028 0.000 0.961 122 N HN 0.316 nan 8.380 nan 0.000 0.446 123 I N -3.145 117.277 120.570 -0.247 0.000 3.974 123 I HA 0.366 4.568 4.170 0.053 0.000 0.334 123 I C -0.651 175.355 176.117 -0.185 0.000 1.437 123 I CA -0.744 60.446 61.300 -0.184 0.000 1.113 123 I CB 0.309 38.211 38.000 -0.164 0.000 1.063 123 I HN -0.189 nan 8.210 nan 0.000 0.400 124 V N 3.975 123.770 119.914 -0.198 0.000 2.427 124 V HA 0.482 4.634 4.120 0.053 0.000 0.286 124 V C 0.011 175.875 176.094 -0.385 0.000 1.034 124 V CA -0.498 61.584 62.300 -0.362 0.000 0.893 124 V CB 1.407 32.935 31.823 -0.492 0.000 0.982 124 V HN 0.408 nan 8.190 nan 0.000 0.452 125 K N 4.114 124.233 120.400 -0.469 0.000 2.378 125 K HA 0.665 5.017 4.320 0.053 0.000 0.252 125 K C -1.746 174.558 176.600 -0.493 0.000 0.931 125 K CA -0.530 55.538 56.287 -0.365 0.000 0.794 125 K CB 2.350 34.740 32.500 -0.182 0.000 1.181 125 K HN 0.302 nan 8.250 nan 0.000 0.425 126 F N 0.908 120.801 119.950 -0.096 0.000 2.522 126 F HA 0.499 5.057 4.527 0.052 0.000 0.324 126 F C 0.122 175.874 175.800 -0.080 0.000 1.077 126 F CA -0.742 57.187 58.000 -0.119 0.000 0.944 126 F CB 2.178 41.147 39.000 -0.051 0.000 1.175 126 F HN 0.289 nan 8.300 nan 0.000 0.468 127 K N 2.247 122.734 120.400 0.145 0.000 2.541 127 K HA 0.276 4.628 4.320 0.053 0.000 0.250 127 K C -1.361 175.348 176.600 0.182 0.000 0.950 127 K CA -0.716 55.677 56.287 0.177 0.000 0.805 127 K CB 2.204 34.871 32.500 0.279 0.000 1.166 127 K HN 0.709 nan 8.250 nan 0.000 0.430 128 D N 1.667 122.137 120.400 0.117 0.000 2.539 128 D HA 0.207 4.879 4.640 0.053 0.000 0.276 128 D C -0.244 176.098 176.300 0.070 0.000 1.206 128 D CA -0.387 53.656 54.000 0.072 0.000 1.081 128 D CB 0.451 41.266 40.800 0.026 0.000 1.142 128 D HN 0.299 nan 8.370 nan 0.000 0.595 129 K N -1.302 119.116 120.400 0.030 0.000 3.077 129 K HA -0.117 4.235 4.320 0.053 0.000 0.264 129 K C -0.811 175.801 176.600 0.020 0.000 1.008 129 K CA 0.504 56.801 56.287 0.017 0.000 0.740 129 K CB -2.647 29.869 32.500 0.025 0.000 1.273 129 K HN 0.388 nan 8.250 nan 0.000 0.477 130 S N 1.263 116.973 115.700 0.016 0.000 2.647 130 S HA 0.238 4.740 4.470 0.053 0.000 0.300 130 S C -0.428 174.137 174.600 -0.058 0.000 1.129 130 S CA -0.902 57.300 58.200 0.005 0.000 1.029 130 S CB 1.622 64.875 63.200 0.088 0.000 1.007 130 S HN 0.301 nan 8.310 nan 0.000 0.484 131 N N 2.863 121.520 118.700 -0.072 0.000 2.462 131 N HA 0.126 4.898 4.740 0.053 0.000 0.242 131 N C 1.113 176.566 175.510 -0.094 0.000 1.010 131 N CA -0.602 52.379 53.050 -0.116 0.000 0.939 131 N CB 1.255 39.711 38.487 -0.053 0.000 1.127 131 N HN 0.471 nan 8.380 nan 0.000 0.509 132 V N 2.419 122.211 119.914 -0.203 0.000 2.913 132 V HA -0.047 4.105 4.120 0.053 0.000 0.260 132 V C 1.599 177.820 176.094 0.213 0.000 1.098 132 V CA 1.195 63.463 62.300 -0.054 0.000 1.121 132 V CB -1.220 30.454 31.823 -0.248 0.000 0.714 132 V HN 0.501 nan 8.190 nan 0.000 0.487 133 F N 2.207 122.237 119.950 0.133 0.000 2.325 133 F HA -0.063 4.496 4.527 0.053 0.000 0.299 133 F C 2.642 178.507 175.800 0.108 0.000 1.090 133 F CA 1.278 59.356 58.000 0.131 0.000 1.392 133 F CB -0.154 38.888 39.000 0.070 0.000 1.053 133 F HN 0.435 nan 8.300 nan 0.000 0.521 134 T N -2.844 111.854 114.554 0.241 0.000 2.978 134 T HA 0.168 4.550 4.350 0.053 0.000 0.248 134 T C 0.830 175.568 174.700 0.063 0.000 1.018 134 T CA -0.380 61.797 62.100 0.128 0.000 1.026 134 T CB -0.320 68.603 68.868 0.092 0.000 1.032 134 T HN 0.117 nan 8.240 nan 0.000 0.485 135 M N 1.581 121.217 119.600 0.060 0.000 2.240 135 M HA 0.421 4.933 4.480 0.053 0.000 0.317 135 M C -2.598 173.655 176.300 -0.079 0.000 1.087 135 M CA -1.485 53.811 55.300 -0.008 0.000 1.176 135 M CB -0.670 31.906 32.600 -0.039 0.000 1.439 135 M HN -0.204 nan 8.290 nan 0.000 0.452 136 P HA 0.141 nan 4.420 nan 0.000 0.269 136 P C -0.530 176.486 177.300 -0.472 0.000 1.209 136 P CA -0.186 62.772 63.100 -0.237 0.000 0.776 136 P CB 0.565 32.171 31.700 -0.156 0.000 0.876 137 T N -0.774 113.343 114.554 -0.729 0.000 2.874 137 T HA 0.517 4.899 4.350 0.053 0.000 0.281 137 T C -0.232 174.090 174.700 -0.630 0.000 0.994 137 T CA -0.676 60.609 62.100 -1.357 0.000 1.015 137 T CB 0.825 68.866 68.868 -1.378 0.000 1.028 137 T HN 0.583 nan 8.240 nan 0.000 0.523 138 E N 0.605 120.549 120.200 -0.426 0.000 2.367 138 E HA 0.565 4.947 4.350 0.053 0.000 0.273 138 E C -3.005 173.629 176.600 0.056 0.000 0.903 138 E CA -2.530 53.843 56.400 -0.046 0.000 0.764 138 E CB 1.502 31.261 29.700 0.098 0.000 1.252 138 E HN 0.442 nan 8.360 nan 0.000 0.446 139 P HA 0.058 nan 4.420 nan 0.000 0.270 139 P C -0.608 176.639 177.300 -0.089 0.000 1.223 139 P CA -0.125 62.827 63.100 -0.247 0.000 0.785 139 P CB 0.877 32.197 31.700 -0.633 0.000 0.923 140 S N -0.725 114.926 115.700 -0.082 0.000 2.565 140 S HA 0.334 4.836 4.470 0.053 0.000 0.269 140 S C -0.074 174.539 174.600 0.021 0.000 1.153 140 S CA -0.705 57.504 58.200 0.014 0.000 0.835 140 S CB 1.425 64.691 63.200 0.110 0.000 1.122 140 S HN 0.333 nan 8.310 nan 0.000 0.462 141 D N 0.947 121.363 120.400 0.028 0.000 2.338 141 D HA 0.172 4.844 4.640 0.053 0.000 0.208 141 D C -0.167 176.173 176.300 0.066 0.000 0.997 141 D CA 0.949 54.974 54.000 0.043 0.000 0.880 141 D CB 0.435 41.246 40.800 0.018 0.000 0.980 141 D HN 0.624 nan 8.370 nan 0.000 0.509 142 T N 1.337 115.932 114.554 0.068 0.000 2.949 142 T HA 0.397 4.779 4.350 0.053 0.000 0.300 142 T C -0.925 173.850 174.700 0.125 0.000 0.988 142 T CA -0.552 61.599 62.100 0.084 0.000 0.993 142 T CB 2.092 70.977 68.868 0.027 0.000 0.984 142 T HN -0.136 nan 8.240 nan 0.000 0.442 143 L N 5.225 126.570 121.223 0.203 0.000 2.319 143 L HA 0.678 5.050 4.340 0.053 0.000 0.281 143 L C -1.431 175.610 176.870 0.286 0.000 1.005 143 L CA -0.530 54.452 54.840 0.237 0.000 0.828 143 L CB 0.583 42.811 42.059 0.281 0.000 1.227 143 L HN 0.589 nan 8.230 nan 0.000 0.415 144 L N 4.991 126.354 121.223 0.234 0.000 2.334 144 L HA 0.690 5.062 4.340 0.053 0.000 0.276 144 L C -0.798 176.228 176.870 0.259 0.000 1.014 144 L CA -0.700 54.342 54.840 0.335 0.000 0.815 144 L CB 1.949 44.265 42.059 0.428 0.000 1.268 144 L HN 0.711 nan 8.230 nan 0.000 0.428 145 C N 1.705 121.182 119.300 0.295 0.000 2.727 145 C HA 0.331 4.823 4.460 0.053 0.000 0.369 145 C C -0.591 174.419 174.990 0.034 0.000 1.067 145 C CA -0.560 58.517 59.018 0.098 0.000 1.273 145 C CB 0.828 28.627 27.740 0.097 0.000 1.778 145 C HN 0.892 nan 8.230 nan 0.000 0.467 146 D N 4.875 125.132 120.400 -0.239 0.000 3.123 146 D HA 0.423 5.095 4.640 0.053 0.000 0.305 146 D C -0.024 176.165 176.300 -0.186 0.000 1.373 146 D CA 0.067 53.859 54.000 -0.346 0.000 0.889 146 D CB -0.127 40.042 40.800 -1.051 0.000 1.070 146 D HN 0.654 nan 8.370 nan 0.000 0.494 147 I N -0.034 120.491 120.570 -0.074 0.000 2.460 147 I HA 0.651 4.853 4.170 0.053 0.000 0.298 147 I C 0.560 176.692 176.117 0.024 0.000 0.989 147 I CA -0.610 60.675 61.300 -0.025 0.000 1.173 147 I CB 2.169 40.168 38.000 -0.002 0.000 1.338 147 I HN 0.229 nan 8.210 nan 0.000 0.456 148 G N 4.730 113.554 108.800 0.041 0.000 2.225 148 G HA2 -0.035 3.957 3.960 0.053 0.000 0.184 148 G HA3 -0.035 3.957 3.960 0.053 0.000 0.184 148 G C -1.024 173.910 174.900 0.056 0.000 2.549 148 G CA -0.817 44.315 45.100 0.053 0.000 0.925 148 G HN 0.643 nan 8.290 nan 0.000 0.550 149 E N 1.894 122.138 120.200 0.074 0.000 2.223 149 E HA 0.463 4.845 4.350 0.053 0.000 0.282 149 E C 0.823 177.471 176.600 0.079 0.000 1.046 149 E CA -0.356 56.086 56.400 0.069 0.000 0.857 149 E CB 0.564 30.308 29.700 0.073 0.000 1.055 149 E HN 0.344 nan 8.360 nan 0.000 0.409 150 S N 2.265 118.017 115.700 0.088 0.000 2.559 150 S HA 0.087 4.589 4.470 0.053 0.000 0.282 150 S C -0.137 174.521 174.600 0.096 0.000 1.336 150 S CA -0.014 58.255 58.200 0.115 0.000 1.037 150 S CB 0.970 64.248 63.200 0.131 0.000 0.853 150 S HN 0.528 nan 8.310 nan 0.000 0.523 151 S N -0.114 115.654 115.700 0.113 0.000 2.537 151 S HA 0.373 4.875 4.470 0.053 0.000 0.270 151 S C 0.774 175.426 174.600 0.087 0.000 1.142 151 S CA -0.175 58.074 58.200 0.083 0.000 0.870 151 S CB 1.180 64.424 63.200 0.073 0.000 1.112 151 S HN 0.726 nan 8.310 nan 0.000 0.466 152 S N 2.521 118.246 115.700 0.043 0.000 2.481 152 S HA 0.031 4.533 4.470 0.053 0.000 0.231 152 S C 0.637 175.258 174.600 0.036 0.000 0.996 152 S CA 0.337 58.547 58.200 0.017 0.000 0.942 152 S CB -0.488 62.696 63.200 -0.027 0.000 0.768 152 S HN 0.651 nan 8.310 nan 0.000 0.520 153 N N 3.058 121.790 118.700 0.053 0.000 2.406 153 N HA 0.247 5.019 4.740 0.053 0.000 0.251 153 N C -1.813 173.770 175.510 0.120 0.000 1.069 153 N CA -1.984 51.105 53.050 0.066 0.000 0.947 153 N CB 1.641 40.153 38.487 0.042 0.000 1.111 153 N HN 0.076 nan 8.380 nan 0.000 0.497 154 P HA -0.129 nan 4.420 nan 0.000 0.218 154 P C 1.509 178.915 177.300 0.177 0.000 1.149 154 P CA 0.541 63.841 63.100 0.333 0.000 0.817 154 P CB 0.561 32.519 31.700 0.430 0.000 0.785 155 L N -0.656 120.613 121.223 0.076 0.000 2.141 155 L HA -0.084 4.288 4.340 0.053 0.000 0.209 155 L C 2.701 179.533 176.870 -0.065 0.000 1.094 155 L CA 1.289 56.104 54.840 -0.041 0.000 0.763 155 L CB -1.705 40.349 42.059 -0.008 0.000 0.908 155 L HN -0.161 nan 8.230 nan 0.000 0.437 156 V N -0.724 119.186 119.914 -0.007 0.000 2.358 156 V HA -0.241 3.911 4.120 0.053 0.000 0.246 156 V C 2.400 178.489 176.094 -0.007 0.000 1.047 156 V CA 1.410 63.709 62.300 -0.002 0.000 1.035 156 V CB -0.408 31.432 31.823 0.027 0.000 0.658 156 V HN 0.473 nan 8.190 nan 0.000 0.452 157 E N 0.444 120.659 120.200 0.026 0.000 2.072 157 E HA -0.247 4.135 4.350 0.053 0.000 0.191 157 E C 2.352 178.898 176.600 -0.090 0.000 0.985 157 E CA 1.442 57.867 56.400 0.041 0.000 0.801 157 E CB -0.165 29.648 29.700 0.188 0.000 0.750 157 E HN 0.691 nan 8.360 nan 0.000 0.452 158 R N 1.265 121.585 120.500 -0.300 0.000 2.115 158 R HA -0.108 4.264 4.340 0.053 0.000 0.230 158 R C 1.504 177.650 176.300 -0.258 0.000 1.111 158 R CA 1.758 57.565 56.100 -0.489 0.000 0.976 158 R CB -0.203 29.424 30.300 -1.122 0.000 0.870 158 R HN -0.022 nan 8.270 nan 0.000 0.445 159 D N 0.698 120.987 120.400 -0.185 0.000 2.117 159 D HA -0.086 4.586 4.640 0.053 0.000 0.198 159 D C 1.963 178.203 176.300 -0.100 0.000 0.982 159 D CA 1.233 55.158 54.000 -0.125 0.000 0.828 159 D CB -0.151 40.594 40.800 -0.091 0.000 0.967 159 D HN 0.334 nan 8.370 nan 0.000 0.464 160 R N 0.083 120.545 120.500 -0.063 0.000 2.075 160 R HA -0.040 4.332 4.340 0.053 0.000 0.232 160 R C 2.319 178.605 176.300 -0.024 0.000 1.126 160 R CA 1.378 57.467 56.100 -0.018 0.000 0.963 160 R CB -0.411 29.909 30.300 0.034 0.000 0.858 160 R HN 0.126 nan 8.270 nan 0.000 0.435 161 T N 1.190 115.716 114.554 -0.047 0.000 2.674 161 T HA -0.136 4.246 4.350 0.053 0.000 0.265 161 T C 1.875 176.541 174.700 -0.056 0.000 1.039 161 T CA 1.200 63.271 62.100 -0.048 0.000 1.150 161 T CB -0.061 68.759 68.868 -0.080 0.000 0.864 161 T HN 0.077 nan 8.240 nan 0.000 0.427 162 M N 0.966 120.512 119.600 -0.090 0.000 2.108 162 M HA -0.056 4.456 4.480 0.053 0.000 0.261 162 M C 2.307 178.553 176.300 -0.090 0.000 1.066 162 M CA 1.506 56.756 55.300 -0.084 0.000 1.107 162 M CB -0.951 31.588 32.600 -0.102 0.000 1.356 162 M HN 0.094 nan 8.290 nan 0.000 0.406 163 K N 0.420 120.728 120.400 -0.154 0.000 2.097 163 K HA -0.058 4.294 4.320 0.053 0.000 0.206 163 K C 1.810 178.254 176.600 -0.259 0.000 1.049 163 K CA 1.060 57.164 56.287 -0.305 0.000 0.933 163 K CB -0.484 31.720 32.500 -0.494 0.000 0.717 163 K HN 0.128 nan 8.250 nan 0.000 0.442 164 V N 0.982 120.867 119.914 -0.048 0.000 2.295 164 V HA -0.239 3.913 4.120 0.053 0.000 0.246 164 V C 2.238 178.447 176.094 0.191 0.000 1.049 164 V CA 1.821 64.228 62.300 0.177 0.000 1.024 164 V CB -0.400 31.523 31.823 0.168 0.000 0.648 164 V HN 0.285 nan 8.190 nan 0.000 0.447 165 L N -0.552 120.742 121.223 0.119 0.000 2.093 165 L HA -0.180 4.192 4.340 0.053 0.000 0.208 165 L C 2.507 179.514 176.870 0.229 0.000 1.085 165 L CA 1.568 56.516 54.840 0.180 0.000 0.755 165 L CB -0.615 41.492 42.059 0.080 0.000 0.904 165 L HN 0.368 nan 8.230 nan 0.000 0.435 166 E N 0.069 120.340 120.200 0.117 0.000 2.106 166 E HA -0.225 4.157 4.350 0.053 0.000 0.192 166 E C 1.846 178.539 176.600 0.154 0.000 0.984 166 E CA 1.263 57.720 56.400 0.095 0.000 0.806 166 E CB -0.047 29.654 29.700 0.002 0.000 0.750 166 E HN 0.367 nan 8.360 nan 0.000 0.458 167 N N -0.051 118.773 118.700 0.206 0.000 2.270 167 N HA -0.148 4.624 4.740 0.053 0.000 0.181 167 N C 1.466 177.244 175.510 0.446 0.000 1.016 167 N CA 0.589 53.854 53.050 0.357 0.000 0.870 167 N CB -0.103 38.694 38.487 0.518 0.000 0.979 167 N HN 0.105 nan 8.380 nan 0.000 0.431 168 F N 1.469 121.567 119.950 0.246 0.000 2.134 168 F HA -0.050 4.509 4.527 0.054 0.000 0.299 168 F C 2.226 178.142 175.800 0.193 0.000 1.097 168 F CA 1.569 59.691 58.000 0.204 0.000 1.264 168 F CB -0.544 38.547 39.000 0.151 0.000 1.001 168 F HN 0.139 nan 8.300 nan 0.000 0.479 169 E N 0.202 120.427 120.200 0.041 0.000 2.085 169 E HA -0.285 4.097 4.350 0.053 0.000 0.194 169 E C 2.496 179.086 176.600 -0.016 0.000 0.994 169 E CA 1.282 57.685 56.400 0.004 0.000 0.801 169 E CB -0.278 29.540 29.700 0.196 0.000 0.743 169 E HN 0.430 nan 8.360 nan 0.000 0.453 170 R N -0.844 119.693 120.500 0.062 0.000 2.120 170 R HA -0.150 4.222 4.340 0.053 0.000 0.234 170 R C 1.624 177.903 176.300 -0.035 0.000 1.123 170 R CA 1.663 57.776 56.100 0.023 0.000 0.975 170 R CB -0.178 30.160 30.300 0.062 0.000 0.866 170 R HN 0.273 nan 8.270 nan 0.000 0.446 171 W N 1.001 122.242 121.300 -0.097 0.000 2.576 171 W HA 0.121 4.814 4.660 0.055 0.000 0.275 171 W C 0.589 177.010 176.519 -0.163 0.000 1.241 171 W CA 0.140 57.435 57.345 -0.083 0.000 1.328 171 W CB 0.236 29.688 29.460 -0.013 0.000 1.092 171 W HN -0.141 nan 8.180 nan 0.000 0.586 172 K N 1.304 121.590 120.400 -0.190 0.000 2.436 172 K HA -0.054 4.298 4.320 0.053 0.000 0.282 172 K C -0.431 176.078 176.600 -0.152 0.000 1.044 172 K CA 0.006 56.079 56.287 -0.357 0.000 1.028 172 K CB 0.175 32.077 32.500 -0.996 0.000 0.919 172 K HN -0.019 nan 8.250 nan 0.000 0.474 173 H N 1.775 120.770 119.070 -0.125 0.000 2.517 173 H HA 0.114 4.702 4.556 0.053 0.000 0.346 173 H C 1.286 176.583 175.328 -0.052 0.000 1.222 173 H CA -0.097 55.915 56.048 -0.060 0.000 1.314 173 H CB 1.291 31.047 29.762 -0.010 0.000 1.609 173 H HN 0.355 nan 8.280 nan 0.000 0.571 174 V N 0.206 119.957 119.914 -0.272 0.000 2.515 174 V HA -0.152 4.000 4.120 0.053 0.000 0.250 174 V C 1.336 177.495 176.094 0.109 0.000 1.058 174 V CA 1.834 64.091 62.300 -0.071 0.000 1.064 174 V CB -0.417 31.328 31.823 -0.129 0.000 0.675 174 V HN 0.655 nan 8.190 nan 0.000 0.461 175 N N 0.622 119.521 118.700 0.332 0.000 2.459 175 N HA -0.038 4.734 4.740 0.053 0.000 0.181 175 N C 0.836 176.441 175.510 0.158 0.000 1.046 175 N CA 1.310 54.504 53.050 0.240 0.000 0.904 175 N CB -0.559 38.064 38.487 0.227 0.000 0.964 175 N HN 0.590 nan 8.380 nan 0.000 0.444 176 T N 1.516 116.171 114.554 0.168 0.000 3.462 176 T HA 0.078 4.460 4.350 0.053 0.000 0.257 176 T C 1.067 175.863 174.700 0.160 0.000 1.015 176 T CA 0.085 62.268 62.100 0.139 0.000 1.135 176 T CB 0.107 69.040 68.868 0.108 0.000 1.061 176 T HN 0.195 nan 8.240 nan 0.000 0.772 177 E N 1.801 122.082 120.200 0.136 0.000 2.230 177 E HA 0.004 4.386 4.350 0.053 0.000 0.192 177 E C 0.487 177.143 176.600 0.094 0.000 0.987 177 E CA 0.411 56.886 56.400 0.125 0.000 0.841 177 E CB 0.297 30.041 29.700 0.073 0.000 0.783 177 E HN 0.488 nan 8.360 nan 0.000 0.481 178 N N 0.529 119.280 118.700 0.086 0.000 2.362 178 N HA 0.356 5.128 4.740 0.053 0.000 0.298 178 N C -0.846 174.743 175.510 0.131 0.000 1.048 178 N CA -0.300 52.739 53.050 -0.019 0.000 0.858 178 N CB 1.461 39.934 38.487 -0.024 0.000 1.218 178 N HN -0.050 nan 8.380 nan 0.000 0.488 179 F N -1.442 118.533 119.950 0.042 0.000 2.654 179 F HA 0.646 5.206 4.527 0.054 0.000 0.308 179 F C -1.090 174.711 175.800 0.001 0.000 1.108 179 F CA -1.152 56.896 58.000 0.080 0.000 0.957 179 F CB 1.275 40.412 39.000 0.228 0.000 1.309 179 F HN 0.401 nan 8.300 nan 0.000 0.446 180 C N 3.333 122.808 119.300 0.292 0.000 2.679 180 C HA 0.819 5.311 4.460 0.053 0.000 0.354 180 C C -1.563 173.637 174.990 0.348 0.000 1.067 180 C CA -0.368 58.793 59.018 0.239 0.000 1.317 180 C CB 0.366 28.170 27.740 0.106 0.000 1.843 180 C HN 0.833 nan 8.230 nan 0.000 0.459 181 V N 6.230 126.303 119.914 0.265 0.000 2.444 181 V HA 0.439 4.591 4.120 0.053 0.000 0.294 181 V C 0.118 176.327 176.094 0.192 0.000 1.022 181 V CA -0.711 61.683 62.300 0.157 0.000 0.850 181 V CB 1.689 33.379 31.823 -0.221 0.000 0.992 181 V HN 0.832 nan 8.190 nan 0.000 0.426 182 K N 3.195 123.666 120.400 0.118 0.000 2.451 182 K HA 0.328 4.680 4.320 0.053 0.000 0.280 182 K C -0.865 175.620 176.600 -0.192 0.000 1.020 182 K CA -0.066 56.049 56.287 -0.288 0.000 1.008 182 K CB 0.801 33.189 32.500 -0.187 0.000 0.917 182 K HN 0.534 nan 8.250 nan 0.000 0.478 183 V N 7.475 127.227 119.914 -0.270 0.000 2.304 183 V HA 0.039 4.191 4.120 0.053 0.000 0.278 183 V C 0.900 176.918 176.094 -0.127 0.000 1.018 183 V CA -0.600 61.618 62.300 -0.136 0.000 0.814 183 V CB 0.844 32.614 31.823 -0.087 0.000 1.021 183 V HN 0.832 nan 8.190 nan 0.000 0.440 184 L N 4.932 126.112 121.223 -0.073 0.000 2.017 184 L HA 0.206 4.578 4.340 0.053 0.000 0.208 184 L C 1.373 178.276 176.870 0.054 0.000 1.073 184 L CA 2.308 57.145 54.840 -0.006 0.000 0.745 184 L CB 0.020 42.097 42.059 0.030 0.000 0.894 184 L HN 0.669 nan 8.230 nan 0.000 0.432 185 A N -0.451 122.355 122.820 -0.022 0.000 2.978 185 A HA 0.562 4.914 4.320 0.053 0.000 0.341 185 A C -2.016 175.356 177.584 -0.354 0.000 1.105 185 A CA -0.847 51.096 52.037 -0.157 0.000 0.819 185 A CB -0.038 18.863 19.000 -0.165 0.000 1.080 185 A HN 0.284 nan 8.150 nan 0.000 0.476 186 P HA -0.109 nan 4.420 nan 0.000 0.241 186 P C 0.841 177.986 177.300 -0.258 0.000 1.191 186 P CA 0.803 63.785 63.100 -0.197 0.000 0.771 186 P CB -0.298 31.354 31.700 -0.080 0.000 0.929 187 Y N -1.659 118.419 120.300 -0.371 0.000 2.439 187 Y HA 0.054 4.635 4.550 0.053 0.000 0.292 187 Y C 1.290 177.038 175.900 -0.254 0.000 1.130 187 Y CA -0.281 57.585 58.100 -0.389 0.000 1.254 187 Y CB -2.045 36.092 38.460 -0.538 0.000 1.000 187 Y HN -0.029 nan 8.280 nan 0.000 0.554 188 H N 2.857 121.677 119.070 -0.416 0.000 2.803 188 H HA 0.056 4.644 4.556 0.053 0.000 0.330 188 H C -1.641 173.616 175.328 -0.119 0.000 1.057 188 H CA -1.474 54.442 56.048 -0.220 0.000 1.458 188 H CB 1.176 30.763 29.762 -0.292 0.000 1.470 188 H HN 0.102 nan 8.280 nan 0.000 0.560 189 P HA -0.168 nan 4.420 nan 0.000 0.216 189 P C 1.003 178.308 177.300 0.008 0.000 1.153 189 P CA 1.164 64.280 63.100 0.026 0.000 0.858 189 P CB 0.424 32.146 31.700 0.036 0.000 0.789 190 D N -1.038 119.367 120.400 0.009 0.000 2.104 190 D HA -0.117 4.555 4.640 0.053 0.000 0.194 190 D C 1.982 178.258 176.300 -0.041 0.000 0.994 190 D CA 1.022 55.007 54.000 -0.025 0.000 0.830 190 D CB -0.902 39.869 40.800 -0.049 0.000 0.959 190 D HN -0.024 nan 8.370 nan 0.000 0.452 191 V N 1.344 121.230 119.914 -0.046 0.000 2.358 191 V HA -0.192 3.960 4.120 0.053 0.000 0.246 191 V C 2.451 178.504 176.094 -0.069 0.000 1.047 191 V CA 0.851 63.109 62.300 -0.070 0.000 1.035 191 V CB -0.247 31.521 31.823 -0.091 0.000 0.658 191 V HN 0.200 nan 8.190 nan 0.000 0.452 192 I N 0.374 120.912 120.570 -0.053 0.000 2.163 192 I HA -0.272 3.930 4.170 0.053 0.000 0.243 192 I C 2.592 178.682 176.117 -0.045 0.000 1.085 192 I CA 2.134 63.406 61.300 -0.046 0.000 1.347 192 I CB -1.038 36.948 38.000 -0.023 0.000 1.044 192 I HN 0.526 nan 8.210 nan 0.000 0.408 193 E N 1.208 121.386 120.200 -0.035 0.000 2.110 193 E HA -0.295 4.087 4.350 0.053 0.000 0.193 193 E C 2.149 178.721 176.600 -0.046 0.000 0.988 193 E CA 1.514 57.894 56.400 -0.033 0.000 0.804 193 E CB 0.084 29.770 29.700 -0.024 0.000 0.745 193 E HN 0.181 nan 8.360 nan 0.000 0.458 194 K N 0.622 120.990 120.400 -0.054 0.000 2.057 194 K HA -0.068 4.284 4.320 0.053 0.000 0.206 194 K C 2.078 178.626 176.600 -0.087 0.000 1.050 194 K CA 1.038 57.291 56.287 -0.056 0.000 0.935 194 K CB -0.295 32.176 32.500 -0.048 0.000 0.715 194 K HN 0.177 nan 8.250 nan 0.000 0.439 195 L N 0.465 121.612 121.223 -0.127 0.000 2.017 195 L HA -0.186 4.186 4.340 0.053 0.000 0.208 195 L C 2.288 179.052 176.870 -0.175 0.000 1.073 195 L CA 1.654 56.359 54.840 -0.226 0.000 0.745 195 L CB -0.400 41.525 42.059 -0.223 0.000 0.894 195 L HN 0.299 nan 8.230 nan 0.000 0.432 196 E N -0.414 119.730 120.200 -0.093 0.000 2.077 196 E HA -0.253 4.129 4.350 0.053 0.000 0.193 196 E C 2.320 178.890 176.600 -0.050 0.000 0.989 196 E CA 0.909 57.279 56.400 -0.049 0.000 0.800 196 E CB -0.124 29.560 29.700 -0.026 0.000 0.746 196 E HN 0.284 nan 8.360 nan 0.000 0.452 197 R N 1.341 121.803 120.500 -0.063 0.000 2.075 197 R HA -0.142 4.230 4.340 0.053 0.000 0.232 197 R C 2.175 178.405 176.300 -0.116 0.000 1.126 197 R CA 1.146 57.202 56.100 -0.074 0.000 0.963 197 R CB -0.499 29.763 30.300 -0.063 0.000 0.858 197 R HN 0.224 nan 8.270 nan 0.000 0.435 198 L N 0.918 122.078 121.223 -0.104 0.000 2.046 198 L HA -0.170 4.202 4.340 0.053 0.000 0.208 198 L C 2.985 179.832 176.870 -0.038 0.000 1.077 198 L CA 1.784 56.565 54.840 -0.099 0.000 0.747 198 L CB -0.534 41.582 42.059 0.095 0.000 0.896 198 L HN 0.353 nan 8.230 nan 0.000 0.432 199 Q N 0.306 120.132 119.800 0.044 0.000 2.124 199 Q HA -0.211 4.161 4.340 0.053 0.000 0.202 199 Q C 2.360 178.420 176.000 0.100 0.000 0.977 199 Q CA 1.349 57.263 55.803 0.186 0.000 0.850 199 Q CB -0.040 28.783 28.738 0.140 0.000 0.901 199 Q HN 0.514 nan 8.270 nan 0.000 0.429 200 L N -0.042 121.179 121.223 -0.003 0.000 2.079 200 L HA -0.224 4.148 4.340 0.053 0.000 0.210 200 L C 2.678 179.515 176.870 -0.056 0.000 1.081 200 L CA 1.369 56.196 54.840 -0.021 0.000 0.752 200 L CB -0.316 41.715 42.059 -0.046 0.000 0.896 200 L HN 0.185 nan 8.230 nan 0.000 0.433 201 R N -1.057 119.321 120.500 -0.203 0.000 2.066 201 R HA 0.000 4.372 4.340 0.053 0.000 0.224 201 R C 1.872 178.105 176.300 -0.111 0.000 1.122 201 R CA 1.106 57.007 56.100 -0.331 0.000 0.974 201 R CB -0.104 29.706 30.300 -0.816 0.000 0.871 201 R HN 0.251 nan 8.270 nan 0.000 0.435 202 F N -0.235 119.834 119.950 0.198 0.000 2.720 202 F HA 0.349 4.908 4.527 0.053 0.000 0.301 202 F C 1.472 177.490 175.800 0.362 0.000 1.103 202 F CA 0.125 58.288 58.000 0.271 0.000 1.291 202 F CB -0.267 38.889 39.000 0.259 0.000 1.086 202 F HN 0.207 nan 8.300 nan 0.000 0.592 203 G N 0.415 109.486 108.800 0.451 0.000 2.562 203 G HA2 0.264 4.256 3.960 0.053 0.000 0.250 203 G HA3 0.264 4.256 3.960 0.053 0.000 0.250 203 G C 0.449 175.658 174.900 0.515 0.000 1.269 203 G CA -0.142 45.188 45.100 0.384 0.000 0.919 203 G HN 1.325 nan 8.290 nan 0.000 0.574 204 G N -2.280 106.731 108.800 0.351 0.000 2.760 204 G HA2 0.564 4.556 3.960 0.053 0.000 0.246 204 G HA3 0.564 4.556 3.960 0.053 0.000 0.246 204 G C 0.866 176.001 174.900 0.392 0.000 1.359 204 G CA 0.671 45.948 45.100 0.295 0.000 0.861 204 G HN 2.908 nan 8.290 nan 0.000 0.541 205 G N -1.665 107.361 108.800 0.376 0.000 2.682 205 G HA2 0.717 4.709 3.960 0.053 0.000 0.290 205 G HA3 0.717 4.709 3.960 0.053 0.000 0.290 205 G C -1.223 173.923 174.900 0.409 0.000 1.425 205 G CA -0.121 45.205 45.100 0.375 0.000 0.807 205 G HN 1.292 nan 8.290 nan 0.000 0.482 206 I N 0.280 121.029 120.570 0.298 0.000 2.441 206 I HA 0.727 4.929 4.170 0.053 0.000 0.295 206 I C -0.842 175.360 176.117 0.142 0.000 0.994 206 I CA -1.051 60.393 61.300 0.240 0.000 1.144 206 I CB 1.797 39.898 38.000 0.167 0.000 1.314 206 I HN 0.374 nan 8.210 nan 0.000 0.445 207 V N 7.085 127.062 119.914 0.105 0.000 2.925 207 V HA 0.554 4.706 4.120 0.053 0.000 0.311 207 V C -0.947 175.176 176.094 0.049 0.000 1.104 207 V CA -0.751 61.556 62.300 0.011 0.000 0.954 207 V CB 2.311 33.985 31.823 -0.248 0.000 1.022 207 V HN 0.808 nan 8.190 nan 0.000 0.427 208 R N 3.986 124.482 120.500 -0.006 0.000 2.221 208 R HA 0.605 4.977 4.340 0.053 0.000 0.327 208 R C -1.333 174.856 176.300 -0.186 0.000 1.033 208 R CA -0.164 55.905 56.100 -0.053 0.000 0.887 208 R CB 1.073 31.311 30.300 -0.104 0.000 1.057 208 R HN 0.550 nan 8.270 nan 0.000 0.455 209 V N 8.655 128.463 119.914 -0.176 0.000 2.461 209 V HA 0.260 4.412 4.120 0.053 0.000 0.275 209 V C -1.330 174.465 176.094 -0.499 0.000 1.047 209 V CA -1.417 60.583 62.300 -0.500 0.000 0.955 209 V CB 1.580 33.282 31.823 -0.202 0.000 0.988 209 V HN 0.866 nan 8.190 nan 0.000 0.471 210 P HA -0.056 nan 4.420 nan 0.000 0.234 210 P C 1.010 177.965 177.300 -0.575 0.000 1.167 210 P CA 1.014 63.726 63.100 -0.646 0.000 0.763 210 P CB 0.093 31.331 31.700 -0.770 0.000 0.835 211 F N -0.170 119.562 119.950 -0.362 0.000 2.743 211 F HA 0.070 4.623 4.527 0.042 0.000 0.297 211 F C 1.329 177.047 175.800 -0.137 0.000 1.131 211 F CA 0.190 58.062 58.000 -0.213 0.000 1.426 211 F CB -0.349 38.545 39.000 -0.177 0.000 1.116 211 F HN -0.246 nan 8.300 nan 0.000 0.583 212 S N 1.616 117.318 115.700 0.004 0.000 2.533 212 S HA 0.188 4.690 4.470 0.053 0.000 0.282 212 S C 0.487 175.045 174.600 -0.069 0.000 1.304 212 S CA -0.637 57.567 58.200 0.006 0.000 1.063 212 S CB 0.408 63.615 63.200 0.012 0.000 0.881 212 S HN 0.147 nan 8.310 nan 0.000 0.493 213 R N 2.265 122.737 120.500 -0.046 0.000 2.643 213 R HA 0.123 4.495 4.340 0.053 0.000 0.270 213 R C 0.828 177.045 176.300 -0.139 0.000 1.061 213 R CA -0.518 55.516 56.100 -0.109 0.000 1.107 213 R CB 0.185 30.435 30.300 -0.084 0.000 0.999 213 R HN 0.578 nan 8.270 nan 0.000 0.460 214 N N 0.708 119.241 118.700 -0.278 0.000 2.513 214 N HA -0.125 4.647 4.740 0.053 0.000 0.187 214 N C 1.133 176.646 175.510 0.006 0.000 1.056 214 N CA 1.374 54.218 53.050 -0.343 0.000 0.907 214 N CB -0.017 37.901 38.487 -0.948 0.000 0.954 214 N HN 0.536 nan 8.380 nan 0.000 0.445 215 S N -1.808 113.910 115.700 0.031 0.000 2.593 215 S HA 0.057 4.559 4.470 0.053 0.000 0.217 215 S C 0.856 175.747 174.600 0.484 0.000 0.966 215 S CA -0.242 58.134 58.200 0.293 0.000 0.914 215 S CB 0.287 63.549 63.200 0.103 0.000 0.776 215 S HN 0.129 nan 8.310 nan 0.000 0.523 216 T N 0.182 114.963 114.554 0.378 0.000 2.893 216 T HA 0.332 4.714 4.350 0.053 0.000 0.291 216 T C -0.343 174.420 174.700 0.105 0.000 1.028 216 T CA -0.651 61.672 62.100 0.372 0.000 0.995 216 T CB 1.359 70.360 68.868 0.223 0.000 1.051 216 T HN 0.253 nan 8.240 nan 0.000 0.470 217 H N 2.622 121.662 119.070 -0.051 0.000 2.529 217 H HA 0.223 4.812 4.556 0.054 0.000 0.277 217 H C 0.620 175.881 175.328 -0.111 0.000 1.004 217 H CA -0.001 55.839 56.048 -0.347 0.000 1.167 217 H CB 0.302 29.796 29.762 -0.447 0.000 1.445 217 H HN 0.785 nan 8.280 nan 0.000 0.554 218 E N 0.891 121.148 120.200 0.096 0.000 2.534 218 E HA 0.060 4.442 4.350 0.053 0.000 0.264 218 E C -0.508 176.077 176.600 -0.025 0.000 0.981 218 E CA 0.425 56.833 56.400 0.012 0.000 0.948 218 E CB 0.894 30.578 29.700 -0.027 0.000 0.934 218 E HN 0.223 nan 8.360 nan 0.000 0.459 219 M N 1.765 121.302 119.600 -0.106 0.000 2.667 219 M HA 0.384 4.896 4.480 0.053 0.000 0.286 219 M C -1.547 174.622 176.300 -0.218 0.000 1.270 219 M CA -0.919 54.355 55.300 -0.043 0.000 0.826 219 M CB 2.193 34.816 32.600 0.038 0.000 1.743 219 M HN 0.495 nan 8.290 nan 0.000 0.460 220 Y N 0.141 120.498 120.300 0.096 0.000 2.350 220 Y HA 0.373 4.956 4.550 0.055 0.000 0.338 220 Y C -0.946 175.067 175.900 0.188 0.000 0.961 220 Y CA -0.620 57.564 58.100 0.140 0.000 1.100 220 Y CB 1.159 39.701 38.460 0.136 0.000 1.179 220 Y HN 0.408 nan 8.280 nan 0.000 0.454 221 Y N 6.239 126.639 120.300 0.168 0.000 2.486 221 Y HA 0.505 5.087 4.550 0.053 0.000 0.348 221 Y C -0.709 175.354 175.900 0.273 0.000 1.000 221 Y CA -1.658 56.548 58.100 0.177 0.000 1.253 221 Y CB -0.325 38.185 38.460 0.082 0.000 1.140 221 Y HN 0.495 nan 8.280 nan 0.000 0.526 222 I N 1.436 122.025 120.570 0.031 0.000 2.957 222 I HA 0.564 4.766 4.170 0.053 0.000 0.310 222 I C 0.645 176.463 176.117 -0.498 0.000 1.063 222 I CA -0.582 60.607 61.300 -0.185 0.000 1.033 222 I CB 1.922 39.920 38.000 -0.003 0.000 1.230 222 I HN 0.371 nan 8.210 nan 0.000 0.447 223 S N 0.363 115.588 115.700 -0.791 0.000 2.503 223 S HA 0.228 4.729 4.470 0.053 0.000 0.215 223 S C 1.355 175.767 174.600 -0.312 0.000 1.003 223 S CA 0.285 57.943 58.200 -0.904 0.000 0.910 223 S CB -0.198 62.208 63.200 -1.324 0.000 0.790 223 S HN 0.992 nan 8.310 nan 0.000 0.514 224 G N 0.603 109.301 108.800 -0.170 0.000 3.371 224 G HA2 0.647 4.639 3.960 0.053 0.000 0.248 224 G HA3 0.647 4.639 3.960 0.053 0.000 0.248 224 G C 0.030 174.919 174.900 -0.018 0.000 1.161 224 G CA 0.220 45.272 45.100 -0.081 0.000 0.796 224 G HN 0.772 nan 8.290 nan 0.000 0.539 225 A N 0.072 122.928 122.820 0.059 0.000 2.572 225 A HA 0.855 5.207 4.320 0.053 0.000 0.295 225 A C -0.732 176.935 177.584 0.139 0.000 1.072 225 A CA -0.846 51.260 52.037 0.116 0.000 0.691 225 A CB 1.689 20.848 19.000 0.265 0.000 1.291 225 A HN 0.180 nan 8.150 nan 0.000 0.404 226 R N 0.891 121.467 120.500 0.128 0.000 2.494 226 R HA 0.624 4.996 4.340 0.053 0.000 0.305 226 R C -1.002 175.384 176.300 0.143 0.000 0.959 226 R CA -0.519 55.666 56.100 0.141 0.000 0.864 226 R CB 1.726 32.093 30.300 0.112 0.000 1.159 226 R HN 0.969 nan 8.270 nan 0.000 0.446 227 N N 0.250 119.045 118.700 0.158 0.000 3.116 227 N HA 0.043 4.815 4.740 0.053 0.000 0.244 227 N C -1.712 173.884 175.510 0.143 0.000 1.485 227 N CA -1.057 52.084 53.050 0.151 0.000 0.884 227 N CB 0.507 39.098 38.487 0.175 0.000 1.415 227 N HN 0.251 nan 8.380 nan 0.000 0.524 228 N N 0.729 119.515 118.700 0.143 0.000 2.406 228 N HA 0.173 4.945 4.740 0.053 0.000 0.251 228 N C 0.765 176.359 175.510 0.141 0.000 1.069 228 N CA -0.360 52.769 53.050 0.131 0.000 0.947 228 N CB 0.229 38.791 38.487 0.126 0.000 1.111 228 N HN 0.592 nan 8.380 nan 0.000 0.497 229 I N 2.760 123.391 120.570 0.103 0.000 2.091 229 I HA -0.283 3.919 4.170 0.053 0.000 0.239 229 I C 1.915 178.074 176.117 0.071 0.000 1.061 229 I CA 1.387 62.732 61.300 0.076 0.000 1.317 229 I CB -1.535 36.483 38.000 0.031 0.000 1.031 229 I HN 0.507 nan 8.210 nan 0.000 0.401 230 T N -0.534 114.064 114.554 0.072 0.000 2.720 230 T HA -0.265 4.117 4.350 0.053 0.000 0.268 230 T C 1.912 176.670 174.700 0.097 0.000 1.037 230 T CA 2.042 64.184 62.100 0.070 0.000 1.144 230 T CB -0.603 68.305 68.868 0.066 0.000 0.864 230 T HN 0.429 nan 8.240 nan 0.000 0.444 231 H N 0.600 119.693 119.070 0.037 0.000 2.389 231 H HA 0.101 4.689 4.556 0.053 0.000 0.299 231 H C 2.066 177.422 175.328 0.046 0.000 1.081 231 H CA 1.220 57.292 56.048 0.040 0.000 1.345 231 H CB -0.178 29.609 29.762 0.041 0.000 1.393 231 H HN 0.103 nan 8.280 nan 0.000 0.520 232 M N -0.434 119.160 119.600 -0.009 0.000 2.200 232 M HA -0.081 4.431 4.480 0.053 0.000 0.265 232 M C 2.325 178.602 176.300 -0.038 0.000 1.066 232 M CA 0.634 55.906 55.300 -0.047 0.000 1.127 232 M CB -0.573 32.061 32.600 0.057 0.000 1.379 232 M HN 0.219 nan 8.290 nan 0.000 0.420 233 V N 1.365 121.284 119.914 0.007 0.000 2.295 233 V HA -0.255 3.897 4.120 0.053 0.000 0.246 233 V C 2.142 178.264 176.094 0.047 0.000 1.049 233 V CA 1.591 63.919 62.300 0.047 0.000 1.024 233 V CB -0.869 30.968 31.823 0.023 0.000 0.648 233 V HN 0.442 nan 8.190 nan 0.000 0.447 234 N N -0.099 118.597 118.700 -0.007 0.000 2.270 234 N HA -0.110 4.662 4.740 0.053 0.000 0.181 234 N C 1.881 177.352 175.510 -0.065 0.000 1.016 234 N CA 1.677 54.720 53.050 -0.012 0.000 0.870 234 N CB -0.409 38.078 38.487 -0.000 0.000 0.979 234 N HN 0.449 nan 8.380 nan 0.000 0.431 235 T N 0.281 114.740 114.554 -0.158 0.000 2.821 235 T HA -0.064 4.318 4.350 0.053 0.000 0.267 235 T C 1.880 176.507 174.700 -0.122 0.000 1.046 235 T CA 1.374 63.370 62.100 -0.175 0.000 1.139 235 T CB -0.298 68.403 68.868 -0.279 0.000 0.871 235 T HN 0.285 nan 8.240 nan 0.000 0.454 236 T N 1.677 116.162 114.554 -0.115 0.000 2.812 236 T HA -0.046 4.336 4.350 0.053 0.000 0.264 236 T C 2.447 176.986 174.700 -0.269 0.000 1.042 236 T CA 1.167 63.154 62.100 -0.188 0.000 1.140 236 T CB -0.336 68.418 68.868 -0.190 0.000 0.870 236 T HN 0.293 nan 8.240 nan 0.000 0.445 237 S N 1.349 116.980 115.700 -0.116 0.000 2.359 237 S HA -0.119 4.383 4.470 0.053 0.000 0.224 237 S C 2.184 176.741 174.600 -0.071 0.000 1.035 237 S CA 1.105 59.269 58.200 -0.060 0.000 1.018 237 S CB -0.234 63.038 63.200 0.121 0.000 0.876 237 S HN 0.449 nan 8.310 nan 0.000 0.448 238 R N 0.768 121.242 120.500 -0.043 0.000 2.091 238 R HA -0.071 4.301 4.340 0.053 0.000 0.238 238 R C 2.767 179.046 176.300 -0.034 0.000 1.136 238 R CA 1.474 57.560 56.100 -0.023 0.000 0.959 238 R CB -0.635 29.653 30.300 -0.020 0.000 0.856 238 R HN 0.379 nan 8.270 nan 0.000 0.437 239 S N 0.932 116.587 115.700 -0.074 0.000 2.356 239 S HA -0.094 4.408 4.470 0.053 0.000 0.223 239 S C 1.979 176.543 174.600 -0.061 0.000 1.032 239 S CA 1.059 59.214 58.200 -0.076 0.000 1.005 239 S CB -0.135 62.997 63.200 -0.113 0.000 0.867 239 S HN 0.226 nan 8.310 nan 0.000 0.449 240 L N 0.780 121.926 121.223 -0.129 0.000 2.141 240 L HA -0.038 4.334 4.340 0.053 0.000 0.209 240 L C 2.414 179.407 176.870 0.205 0.000 1.094 240 L CA 0.886 55.702 54.840 -0.041 0.000 0.763 240 L CB -0.436 41.356 42.059 -0.444 0.000 0.908 240 L HN 0.346 nan 8.230 nan 0.000 0.437 241 L N -0.770 120.525 121.223 0.121 0.000 2.109 241 L HA -0.157 4.215 4.340 0.053 0.000 0.207 241 L C 2.831 179.749 176.870 0.080 0.000 1.086 241 L CA 0.945 55.862 54.840 0.128 0.000 0.760 241 L CB -0.461 41.651 42.059 0.088 0.000 0.910 241 L HN 0.230 nan 8.230 nan 0.000 0.437 242 R N 0.510 121.044 120.500 0.058 0.000 2.096 242 R HA -0.144 4.228 4.340 0.053 0.000 0.235 242 R C 2.394 178.732 176.300 0.064 0.000 1.127 242 R CA 1.339 57.464 56.100 0.042 0.000 0.968 242 R CB -0.023 30.288 30.300 0.020 0.000 0.861 242 R HN 0.299 nan 8.270 nan 0.000 0.440 243 R N -0.251 120.315 120.500 0.111 0.000 2.115 243 R HA -0.058 4.314 4.340 0.053 0.000 0.226 243 R C 2.332 178.785 176.300 0.255 0.000 1.100 243 R CA 1.398 57.598 56.100 0.166 0.000 0.980 243 R CB -0.202 30.196 30.300 0.164 0.000 0.875 243 R HN 0.280 nan 8.270 nan 0.000 0.445 244 M N 0.651 120.381 119.600 0.217 0.000 2.175 244 M HA -0.158 4.354 4.480 0.053 0.000 0.264 244 M C 2.168 178.431 176.300 -0.062 0.000 1.063 244 M CA 2.012 57.243 55.300 -0.115 0.000 1.119 244 M CB -0.118 32.255 32.600 -0.379 0.000 1.377 244 M HN 0.238 nan 8.290 nan 0.000 0.415 245 T N -1.231 113.315 114.554 -0.012 0.000 2.821 245 T HA -0.115 4.267 4.350 0.053 0.000 0.267 245 T C 0.901 175.604 174.700 0.005 0.000 1.046 245 T CA 0.793 62.886 62.100 -0.011 0.000 1.139 245 T CB -0.246 68.621 68.868 -0.001 0.000 0.871 245 T HN 0.452 nan 8.240 nan 0.000 0.454 246 R N 2.229 122.744 120.500 0.026 0.000 2.681 246 R HA 0.350 4.722 4.340 0.053 0.000 0.277 246 R C -2.949 173.379 176.300 0.046 0.000 1.563 246 R CA -1.665 54.452 56.100 0.027 0.000 1.673 246 R CB 1.112 31.423 30.300 0.018 0.000 1.258 246 R HN 0.385 nan 8.270 nan 0.000 0.650 247 P HA 0.008 nan 4.420 nan 0.000 0.276 247 P C 0.617 177.940 177.300 0.039 0.000 1.243 247 P CA 0.063 63.215 63.100 0.087 0.000 0.768 247 P CB 1.743 33.521 31.700 0.130 0.000 0.856 248 S N 2.408 118.119 115.700 0.017 0.000 2.446 248 S HA 0.085 4.587 4.470 0.053 0.000 0.225 248 S C 1.683 176.279 174.600 -0.007 0.000 1.016 248 S CA 0.876 59.075 58.200 -0.001 0.000 0.943 248 S CB -1.208 61.983 63.200 -0.015 0.000 0.786 248 S HN 0.705 nan 8.310 nan 0.000 0.508 249 G N 0.471 109.263 108.800 -0.013 0.000 2.184 249 G HA2 -0.283 3.709 3.960 0.053 0.000 0.264 249 G HA3 -0.283 3.709 3.960 0.053 0.000 0.264 249 G C 0.001 174.880 174.900 -0.034 0.000 0.975 249 G CA 0.594 45.682 45.100 -0.021 0.000 0.642 249 G HN 0.780 nan 8.290 nan 0.000 0.536 250 K N 0.746 121.122 120.400 -0.040 0.000 2.376 250 K HA 0.802 5.154 4.320 0.053 0.000 0.257 250 K C 0.142 176.706 176.600 -0.060 0.000 0.939 250 K CA 0.147 56.409 56.287 -0.042 0.000 0.809 250 K CB 1.313 33.795 32.500 -0.029 0.000 1.121 250 K HN 0.746 nan 8.250 nan 0.000 0.425 251 A N 4.433 127.215 122.820 -0.063 0.000 2.282 251 A HA 0.622 4.974 4.320 0.053 0.000 0.319 251 A C -0.553 176.989 177.584 -0.070 0.000 1.121 251 A CA -0.759 51.229 52.037 -0.081 0.000 0.836 251 A CB 0.334 19.285 19.000 -0.082 0.000 1.146 251 A HN 0.642 nan 8.150 nan 0.000 0.494 252 I N 2.523 123.037 120.570 -0.094 0.000 2.416 252 I HA 0.176 4.378 4.170 0.053 0.000 0.288 252 I C -0.096 175.984 176.117 -0.062 0.000 1.051 252 I CA -0.297 60.955 61.300 -0.080 0.000 1.375 252 I CB 0.334 38.269 38.000 -0.108 0.000 1.407 252 I HN 0.299 nan 8.210 nan 0.000 0.516 253 I N 5.990 126.548 120.570 -0.020 0.000 2.353 253 I HA 0.394 4.596 4.170 0.053 0.000 0.293 253 I C 0.445 176.588 176.117 0.043 0.000 0.992 253 I CA -0.352 60.958 61.300 0.017 0.000 1.268 253 I CB 1.041 39.055 38.000 0.024 0.000 1.387 253 I HN 0.574 nan 8.210 nan 0.000 0.478 254 E N 2.747 122.999 120.200 0.088 0.000 2.336 254 E HA 0.548 4.930 4.350 0.053 0.000 0.267 254 E C -0.122 176.547 176.600 0.116 0.000 0.906 254 E CA -0.843 55.630 56.400 0.121 0.000 0.781 254 E CB 2.631 32.453 29.700 0.204 0.000 1.261 254 E HN 0.762 nan 8.360 nan 0.000 0.436 255 G N 1.186 110.054 108.800 0.113 0.000 2.491 255 G HA2 0.014 4.006 3.960 0.053 0.000 0.242 255 G HA3 0.014 4.006 3.960 0.053 0.000 0.242 255 G C -0.090 174.808 174.900 -0.003 0.000 1.266 255 G CA -0.122 45.046 45.100 0.112 0.000 0.844 255 G HN 0.390 nan 8.290 nan 0.000 0.571 256 D N -0.219 120.073 120.400 -0.181 0.000 2.371 256 D HA 0.149 4.821 4.640 0.053 0.000 0.242 256 D C 0.452 176.340 176.300 -0.686 0.000 1.218 256 D CA -0.397 53.306 54.000 -0.495 0.000 0.945 256 D CB 1.239 41.635 40.800 -0.675 0.000 1.137 256 D HN 0.086 nan 8.370 nan 0.000 0.464 257 V N 2.908 122.498 119.914 -0.541 0.000 2.397 257 V HA 0.128 4.280 4.120 0.053 0.000 0.262 257 V C -0.247 175.613 176.094 -0.390 0.000 1.047 257 V CA 0.082 62.186 62.300 -0.327 0.000 1.003 257 V CB -0.841 30.880 31.823 -0.171 0.000 1.037 257 V HN 0.263 nan 8.190 nan 0.000 0.480 258 F N 5.441 125.431 119.950 0.068 0.000 2.469 258 F HA 0.735 5.276 4.527 0.024 0.000 0.332 258 F C 0.024 175.859 175.800 0.058 0.000 1.103 258 F CA -0.895 57.137 58.000 0.053 0.000 0.979 258 F CB 1.576 40.601 39.000 0.041 0.000 1.137 258 F HN 0.211 nan 8.300 nan 0.000 0.463 259 L N 4.244 125.609 121.223 0.237 0.000 2.341 259 L HA 0.631 5.003 4.340 0.053 0.000 0.267 259 L C -2.312 174.612 176.870 0.089 0.000 1.009 259 L CA -2.128 52.794 54.840 0.138 0.000 0.819 259 L CB 2.337 44.464 42.059 0.114 0.000 1.323 259 L HN 0.360 nan 8.230 nan 0.000 0.425 260 P HA 0.185 nan 4.420 nan 0.000 0.274 260 P C -0.861 176.466 177.300 0.044 0.000 1.256 260 P CA -0.309 62.814 63.100 0.038 0.000 0.795 260 P CB 0.638 32.355 31.700 0.030 0.000 1.038 261 T N -3.486 111.091 114.554 0.038 0.000 2.950 261 T HA 0.785 5.167 4.350 0.053 0.000 0.288 261 T C 0.208 174.975 174.700 0.112 0.000 1.035 261 T CA -0.289 61.852 62.100 0.068 0.000 1.028 261 T CB 1.283 70.161 68.868 0.017 0.000 1.109 261 T HN 0.849 nan 8.240 nan 0.000 0.514 262 G N 0.672 109.606 108.800 0.223 0.000 2.353 262 G HA2 0.382 4.374 3.960 0.053 0.000 0.424 262 G HA3 0.382 4.374 3.960 0.053 0.000 0.424 262 G C -0.389 174.612 174.900 0.169 0.000 1.320 262 G CA -0.386 44.847 45.100 0.221 0.000 0.995 262 G HN 1.407 nan 8.290 nan 0.000 0.580 263 T N -1.505 113.060 114.554 0.018 0.000 2.902 263 T HA 0.806 5.188 4.350 0.053 0.000 0.280 263 T C 0.246 174.857 174.700 -0.148 0.000 0.992 263 T CA -0.512 61.448 62.100 -0.234 0.000 1.015 263 T CB 1.870 70.572 68.868 -0.276 0.000 1.044 263 T HN 0.706 nan 8.240 nan 0.000 0.520 264 R N 0.396 120.781 120.500 -0.192 0.000 2.670 264 R HA 0.576 4.948 4.340 0.053 0.000 0.289 264 R C -0.563 175.661 176.300 -0.126 0.000 0.965 264 R CA -0.746 55.278 56.100 -0.127 0.000 0.899 264 R CB 2.078 32.310 30.300 -0.113 0.000 1.173 264 R HN 0.734 nan 8.270 nan 0.000 0.456 265 S N 2.050 117.696 115.700 -0.090 0.000 2.475 265 S HA 0.285 4.787 4.470 0.053 0.000 0.281 265 S C 0.329 174.886 174.600 -0.072 0.000 1.198 265 S CA -0.257 57.896 58.200 -0.079 0.000 1.063 265 S CB 0.575 63.740 63.200 -0.059 0.000 0.972 265 S HN 0.536 nan 8.310 nan 0.000 0.486 266 V N 0.000 119.870 119.914 -0.074 0.000 2.409 266 V HA 0.000 4.152 4.120 0.053 0.000 0.244 266 V CA 0.000 62.261 62.300 -0.065 0.000 1.235 266 V CB 0.000 31.793 31.823 -0.050 0.000 1.184 266 V HN 0.000 nan 8.190 nan 0.000 0.556