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 2wwh_1_A DATA FIRST_RESID -1 DATA SEQUENCE HXMTDDKKKG KFIVFEGLDR SGKSTQSKLL VEYLKNNNVE VKHLYFPNRE DATA SEQUENCE TGIGQIISKY LKMENSMSNE TIHLLFSANR WEHMNEIKSL LLKGIWVVCD DATA SEQUENCE RYAYSGVAYS SGALNLNKTW CMNPDQGLIK PDVVFYLNVP PNYAQNRSDY DATA SEQUENCE GEEIYEKVET QKKIYETYKH FAHEDYWINI DATRKIEDIH NDIVKEVTKI DATA SEQUENCE KVEPEEFNFL WS 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 0.000 175.338 175.328 0.017 0.000 0.993 -1 H CA 0.000 56.057 56.048 0.015 0.000 1.023 -1 H CB 0.000 29.770 29.762 0.013 0.000 1.292 2 T N -1.352 113.226 114.554 0.040 0.000 3.273 2 T HA 0.327 4.670 4.350 -0.010 0.000 0.242 2 T C -0.561 174.167 174.700 0.048 0.000 1.228 2 T CA -0.347 61.780 62.100 0.044 0.000 1.173 2 T CB 0.028 68.925 68.868 0.048 0.000 1.134 2 T HN 0.337 nan 8.240 nan 0.000 0.635 3 D N 1.527 121.946 120.400 0.032 0.000 2.329 3 D HA 0.187 4.821 4.640 -0.010 0.000 0.232 3 D C -0.752 175.578 176.300 0.051 0.000 1.088 3 D CA -0.333 53.683 54.000 0.026 0.000 0.835 3 D CB 1.333 42.121 40.800 -0.020 0.000 1.078 3 D HN 0.217 nan 8.370 nan 0.000 0.495 4 D N 3.626 124.071 120.400 0.074 0.000 2.892 4 D HA 0.167 4.800 4.640 -0.010 0.000 0.291 4 D C -0.264 176.127 176.300 0.151 0.000 1.341 4 D CA -0.165 53.912 54.000 0.129 0.000 0.844 4 D CB 0.502 41.383 40.800 0.136 0.000 1.093 4 D HN 0.231 nan 8.370 nan 0.000 0.480 5 K N 0.617 121.053 120.400 0.060 0.000 2.164 5 K HA 0.287 4.601 4.320 -0.010 0.000 0.258 5 K C 0.303 176.779 176.600 -0.206 0.000 0.951 5 K CA -0.775 55.476 56.287 -0.060 0.000 0.844 5 K CB 2.389 34.848 32.500 -0.069 0.000 1.099 5 K HN -0.159 nan 8.250 nan 0.000 0.435 6 K N 2.961 122.994 120.400 -0.611 0.000 2.349 6 K HA 0.035 4.349 4.320 -0.010 0.000 0.288 6 K C -0.142 176.217 176.600 -0.403 0.000 1.058 6 K CA 0.337 56.109 56.287 -0.858 0.000 0.953 6 K CB 0.503 32.100 32.500 -1.504 0.000 0.997 6 K HN 0.501 nan 8.250 nan 0.000 0.477 7 K N 2.459 122.712 120.400 -0.244 0.000 2.387 7 K HA 0.122 4.436 4.320 -0.010 0.000 0.197 7 K C 0.948 177.467 176.600 -0.135 0.000 1.127 7 K CA -0.008 56.195 56.287 -0.140 0.000 0.950 7 K CB 0.708 33.175 32.500 -0.054 0.000 1.017 7 K HN 0.707 nan 8.250 nan 0.000 0.519 8 G N 1.282 109.993 108.800 -0.148 0.000 2.580 8 G HA2 0.266 4.220 3.960 -0.010 0.000 0.278 8 G HA3 0.266 4.220 3.960 -0.010 0.000 0.278 8 G C -0.745 173.837 174.900 -0.529 0.000 1.212 8 G CA -0.211 44.747 45.100 -0.237 0.000 0.939 8 G HN -0.134 nan 8.290 nan 0.000 0.513 9 K N -0.792 119.018 120.400 -0.983 0.000 2.259 9 K HA 0.507 4.821 4.320 -0.010 0.000 0.252 9 K C -1.441 174.957 176.600 -0.337 0.000 0.936 9 K CA -0.911 54.858 56.287 -0.863 0.000 0.810 9 K CB 1.562 33.054 32.500 -1.680 0.000 1.143 9 K HN 0.224 nan 8.250 nan 0.000 0.427 10 F N 4.886 124.633 119.950 -0.338 0.000 2.361 10 F HA 0.528 5.047 4.527 -0.013 0.000 0.364 10 F C -0.839 174.844 175.800 -0.194 0.000 1.117 10 F CA -1.654 56.223 58.000 -0.205 0.000 1.071 10 F CB 0.146 39.019 39.000 -0.212 0.000 1.188 10 F HN 0.349 nan 8.300 nan 0.000 0.464 11 I N 6.688 127.376 120.570 0.196 0.000 2.436 11 I HA 0.391 4.555 4.170 -0.010 0.000 0.289 11 I C -0.906 175.182 176.117 -0.049 0.000 1.010 11 I CA -0.921 60.358 61.300 -0.033 0.000 1.098 11 I CB 2.006 40.081 38.000 0.124 0.000 1.266 11 I HN 0.156 nan 8.210 nan 0.000 0.434 12 V N 6.413 126.159 119.914 -0.281 0.000 2.513 12 V HA 0.437 4.551 4.120 -0.010 0.000 0.299 12 V C -0.547 175.442 176.094 -0.175 0.000 1.035 12 V CA -0.567 61.652 62.300 -0.134 0.000 0.889 12 V CB 1.869 33.571 31.823 -0.201 0.000 0.988 12 V HN 0.357 nan 8.190 nan 0.000 0.440 13 F N 2.758 122.788 119.950 0.132 0.000 2.420 13 F HA 0.572 5.092 4.527 -0.012 0.000 0.342 13 F C 0.608 176.480 175.800 0.120 0.000 1.113 13 F CA -0.264 57.807 58.000 0.118 0.000 1.059 13 F CB 1.351 40.431 39.000 0.133 0.000 1.128 13 F HN 0.380 nan 8.300 nan 0.000 0.475 14 E N 1.133 121.455 120.200 0.205 0.000 2.320 14 E HA 0.827 5.171 4.350 -0.010 0.000 0.264 14 E C -0.216 176.499 176.600 0.192 0.000 0.923 14 E CA -0.800 55.749 56.400 0.249 0.000 0.796 14 E CB 2.244 32.040 29.700 0.159 0.000 1.262 14 E HN 0.796 nan 8.360 nan 0.000 0.428 15 G N 0.143 109.085 108.800 0.236 0.000 2.328 15 G HA2 0.187 4.140 3.960 -0.010 0.000 0.299 15 G HA3 0.187 4.140 3.960 -0.010 0.000 0.299 15 G C -0.918 174.272 174.900 0.483 0.000 1.435 15 G CA -0.939 44.241 45.100 0.133 0.000 0.865 15 G HN 0.293 nan 8.290 nan 0.000 0.601 16 L N -0.161 121.328 121.223 0.444 0.000 2.456 16 L HA 0.237 4.571 4.340 -0.010 0.000 0.246 16 L C 0.524 177.681 176.870 0.478 0.000 1.238 16 L CA -0.186 54.989 54.840 0.559 0.000 0.826 16 L CB 0.130 42.459 42.059 0.450 0.000 1.150 16 L HN 0.546 nan 8.230 nan 0.000 0.514 17 D N -0.376 120.317 120.400 0.489 0.000 2.389 17 D HA 0.236 4.870 4.640 -0.010 0.000 0.247 17 D C 0.152 176.661 176.300 0.348 0.000 1.128 17 D CA -0.067 54.172 54.000 0.399 0.000 0.884 17 D CB 0.467 41.484 40.800 0.362 0.000 1.194 17 D HN 0.306 nan 8.370 nan 0.000 0.441 18 R N 0.752 121.408 120.500 0.261 0.000 3.656 18 R HA -0.184 4.150 4.340 -0.010 0.000 0.297 18 R C 0.773 177.181 176.300 0.179 0.000 1.166 18 R CA 0.885 57.111 56.100 0.210 0.000 0.799 18 R CB -2.338 28.129 30.300 0.277 0.000 1.285 18 R HN 0.507 nan 8.270 nan 0.000 0.477 19 S N -2.212 113.596 115.700 0.181 0.000 2.558 19 S HA 0.317 4.781 4.470 -0.010 0.000 0.217 19 S C 1.353 176.002 174.600 0.082 0.000 0.975 19 S CA 0.494 58.785 58.200 0.151 0.000 0.912 19 S CB 0.997 64.277 63.200 0.132 0.000 0.776 19 S HN 1.163 nan 8.310 nan 0.000 0.526 20 G N 1.400 110.232 108.800 0.053 0.000 2.135 20 G HA2 -0.198 3.756 3.960 -0.010 0.000 0.183 20 G HA3 -0.198 3.756 3.960 -0.010 0.000 0.183 20 G C 0.607 175.453 174.900 -0.089 0.000 1.004 20 G CA 0.150 45.242 45.100 -0.013 0.000 0.677 20 G HN 0.443 nan 8.290 nan 0.000 0.512 21 K N 0.296 120.665 120.400 -0.053 0.000 2.026 21 K HA -0.021 4.292 4.320 -0.010 0.000 0.208 21 K C 2.606 179.078 176.600 -0.213 0.000 1.048 21 K CA 1.575 57.785 56.287 -0.128 0.000 0.929 21 K CB -0.269 32.269 32.500 0.064 0.000 0.713 21 K HN 0.266 nan 8.250 nan 0.000 0.439 22 S N 0.374 116.025 115.700 -0.082 0.000 2.368 22 S HA -0.127 4.337 4.470 -0.010 0.000 0.225 22 S C 1.987 176.504 174.600 -0.138 0.000 1.030 22 S CA 1.631 59.799 58.200 -0.053 0.000 0.999 22 S CB -0.256 62.928 63.200 -0.027 0.000 0.844 22 S HN 0.347 nan 8.310 nan 0.000 0.459 23 T N 1.907 116.371 114.554 -0.151 0.000 2.674 23 T HA -0.087 4.257 4.350 -0.010 0.000 0.265 23 T C 1.950 176.501 174.700 -0.247 0.000 1.039 23 T CA 1.060 63.063 62.100 -0.162 0.000 1.150 23 T CB -0.300 68.496 68.868 -0.120 0.000 0.864 23 T HN 0.280 nan 8.240 nan 0.000 0.427 24 Q N 0.984 120.580 119.800 -0.341 0.000 2.170 24 Q HA 0.005 4.339 4.340 -0.010 0.000 0.203 24 Q C 2.645 178.284 176.000 -0.601 0.000 0.976 24 Q CA 1.044 56.568 55.803 -0.464 0.000 0.858 24 Q CB -0.528 27.855 28.738 -0.591 0.000 0.907 24 Q HN 0.488 nan 8.270 nan 0.000 0.433 25 S N 0.811 116.107 115.700 -0.674 0.000 2.371 25 S HA -0.079 4.385 4.470 -0.010 0.000 0.224 25 S C 1.871 176.229 174.600 -0.403 0.000 1.029 25 S CA 0.979 58.883 58.200 -0.493 0.000 0.978 25 S CB -0.034 62.953 63.200 -0.356 0.000 0.833 25 S HN 0.262 nan 8.310 nan 0.000 0.466 26 K N 1.181 121.359 120.400 -0.371 0.000 2.057 26 K HA 0.063 4.377 4.320 -0.010 0.000 0.207 26 K C 1.918 178.398 176.600 -0.200 0.000 1.049 26 K CA 0.920 57.043 56.287 -0.273 0.000 0.931 26 K CB -0.302 32.093 32.500 -0.175 0.000 0.714 26 K HN 0.262 nan 8.250 nan 0.000 0.440 27 L N 0.106 121.191 121.223 -0.231 0.000 2.056 27 L HA -0.167 4.167 4.340 -0.010 0.000 0.207 27 L C 2.220 179.028 176.870 -0.104 0.000 1.078 27 L CA 0.492 55.153 54.840 -0.298 0.000 0.749 27 L CB -0.408 41.295 42.059 -0.593 0.000 0.901 27 L HN 0.197 nan 8.230 nan 0.000 0.433 28 L N -0.517 120.715 121.223 0.016 0.000 2.083 28 L HA -0.145 4.189 4.340 -0.010 0.000 0.209 28 L C 2.342 179.304 176.870 0.153 0.000 1.083 28 L CA 1.515 56.468 54.840 0.188 0.000 0.752 28 L CB -0.415 41.800 42.059 0.260 0.000 0.899 28 L HN -0.081 nan 8.230 nan 0.000 0.433 29 V N 0.581 120.510 119.914 0.024 0.000 2.261 29 V HA -0.315 3.799 4.120 -0.010 0.000 0.246 29 V C 2.625 178.721 176.094 0.003 0.000 1.047 29 V CA 2.048 64.349 62.300 0.002 0.000 1.015 29 V CB -0.684 31.094 31.823 -0.074 0.000 0.642 29 V HN 0.739 nan 8.190 nan 0.000 0.446 30 E N -0.383 119.810 120.200 -0.011 0.000 2.072 30 E HA -0.318 4.026 4.350 -0.010 0.000 0.191 30 E C 2.264 178.869 176.600 0.009 0.000 0.985 30 E CA 1.841 58.230 56.400 -0.020 0.000 0.801 30 E CB -0.795 28.880 29.700 -0.042 0.000 0.750 30 E HN 0.666 nan 8.360 nan 0.000 0.452 31 Y N 1.651 121.930 120.300 -0.035 0.000 2.151 31 Y HA -0.219 4.324 4.550 -0.011 0.000 0.284 31 Y C 1.959 177.823 175.900 -0.061 0.000 1.166 31 Y CA 1.858 59.959 58.100 0.001 0.000 1.163 31 Y CB -0.130 38.399 38.460 0.114 0.000 0.974 31 Y HN 0.030 nan 8.280 nan 0.000 0.511 32 L N -0.198 120.969 121.223 -0.095 0.000 2.179 32 L HA -0.143 4.191 4.340 -0.010 0.000 0.208 32 L C 2.323 179.011 176.870 -0.303 0.000 1.096 32 L CA 1.230 55.900 54.840 -0.284 0.000 0.779 32 L CB -0.336 41.600 42.059 -0.206 0.000 0.922 32 L HN 0.092 nan 8.230 nan 0.000 0.443 33 K N -0.024 120.262 120.400 -0.190 0.000 2.283 33 K HA -0.078 4.236 4.320 -0.010 0.000 0.202 33 K C 1.096 177.593 176.600 -0.173 0.000 1.048 33 K CA 0.922 57.117 56.287 -0.153 0.000 0.948 33 K CB -0.042 32.402 32.500 -0.093 0.000 0.742 33 K HN 0.402 nan 8.250 nan 0.000 0.458 34 N N 0.319 118.882 118.700 -0.227 0.000 2.268 34 N HA 0.059 4.793 4.740 -0.010 0.000 0.204 34 N C -0.103 175.239 175.510 -0.280 0.000 1.124 34 N CA -0.067 52.855 53.050 -0.214 0.000 0.838 34 N CB 0.449 38.831 38.487 -0.175 0.000 0.994 34 N HN 0.120 nan 8.380 nan 0.000 0.489 35 N N 0.936 119.437 118.700 -0.332 0.000 2.387 35 N HA 0.030 4.764 4.740 -0.010 0.000 0.259 35 N C -0.626 174.736 175.510 -0.247 0.000 1.369 35 N CA 0.018 52.876 53.050 -0.320 0.000 0.867 35 N CB 0.410 38.612 38.487 -0.475 0.000 1.341 35 N HN 0.188 nan 8.380 nan 0.000 0.495 36 N N 0.927 119.505 118.700 -0.203 0.000 2.735 36 N HA -0.171 4.563 4.740 -0.010 0.000 0.248 36 N C -1.201 174.199 175.510 -0.184 0.000 1.083 36 N CA 0.257 53.214 53.050 -0.154 0.000 0.703 36 N CB -0.779 37.642 38.487 -0.110 0.000 1.005 36 N HN -0.071 nan 8.380 nan 0.000 0.550 37 V N 1.211 120.962 119.914 -0.272 0.000 2.435 37 V HA 0.296 4.409 4.120 -0.010 0.000 0.290 37 V C 0.452 176.378 176.094 -0.281 0.000 1.030 37 V CA -0.547 61.530 62.300 -0.371 0.000 0.881 37 V CB 1.781 33.162 31.823 -0.735 0.000 0.983 37 V HN 0.119 nan 8.190 nan 0.000 0.445 38 E N 2.448 122.543 120.200 -0.175 0.000 2.229 38 E HA 0.526 4.870 4.350 -0.010 0.000 0.283 38 E C -1.072 175.528 176.600 0.001 0.000 1.030 38 E CA -0.092 56.273 56.400 -0.058 0.000 0.836 38 E CB 2.063 31.767 29.700 0.006 0.000 1.068 38 E HN 0.444 nan 8.360 nan 0.000 0.401 39 V N 3.759 123.687 119.914 0.024 0.000 2.925 39 V HA 0.420 4.534 4.120 -0.010 0.000 0.311 39 V C -1.424 174.737 176.094 0.112 0.000 1.104 39 V CA -0.701 61.661 62.300 0.104 0.000 0.954 39 V CB 2.133 33.996 31.823 0.067 0.000 1.022 39 V HN 0.532 nan 8.190 nan 0.000 0.427 40 K N 3.482 123.973 120.400 0.152 0.000 2.270 40 K HA 0.429 4.743 4.320 -0.010 0.000 0.255 40 K C -1.084 175.649 176.600 0.220 0.000 0.936 40 K CA -0.684 55.692 56.287 0.149 0.000 0.809 40 K CB 1.522 34.084 32.500 0.104 0.000 1.131 40 K HN 0.951 nan 8.250 nan 0.000 0.427 41 H N 4.781 123.910 119.070 0.098 0.000 2.668 41 H HA 0.322 4.874 4.556 -0.007 0.000 0.303 41 H C -0.760 174.637 175.328 0.115 0.000 1.074 41 H CA -0.438 55.683 56.048 0.121 0.000 1.406 41 H CB 0.547 30.370 29.762 0.103 0.000 1.442 41 H HN 0.305 nan 8.280 nan 0.000 0.482 42 L N 5.225 126.542 121.223 0.156 0.000 2.309 42 L HA 0.416 4.750 4.340 -0.010 0.000 0.261 42 L C -1.252 175.591 176.870 -0.045 0.000 1.021 42 L CA -1.205 53.575 54.840 -0.100 0.000 0.823 42 L CB 1.913 43.854 42.059 -0.196 0.000 1.366 42 L HN 0.644 nan 8.230 nan 0.000 0.423 43 Y N -0.987 119.044 120.300 -0.449 0.000 2.689 43 Y HA 0.803 5.348 4.550 -0.007 0.000 0.333 43 Y C -1.702 173.818 175.900 -0.634 0.000 1.190 43 Y CA -1.775 56.129 58.100 -0.327 0.000 1.063 43 Y CB 1.380 39.716 38.460 -0.206 0.000 1.294 43 Y HN 0.219 nan 8.280 nan 0.000 0.466 44 F N 1.638 121.684 119.950 0.161 0.000 2.588 44 F HA 0.624 5.139 4.527 -0.021 0.000 0.314 44 F C -2.743 173.201 175.800 0.240 0.000 1.134 44 F CA -2.337 55.722 58.000 0.099 0.000 0.961 44 F CB 2.450 41.514 39.000 0.107 0.000 1.239 44 F HN 0.323 nan 8.300 nan 0.000 0.448 45 P HA 0.142 nan 4.420 nan 0.000 0.281 45 P C -0.830 176.565 177.300 0.159 0.000 1.249 45 P CA -0.414 62.949 63.100 0.439 0.000 0.810 45 P CB 1.059 33.000 31.700 0.402 0.000 1.008 46 N N 2.205 120.875 118.700 -0.050 0.000 2.439 46 N HA 0.071 4.805 4.740 -0.010 0.000 0.243 46 N C 0.660 176.172 175.510 0.004 0.000 1.088 46 N CA -0.113 52.778 53.050 -0.265 0.000 0.940 46 N CB -0.071 38.133 38.487 -0.471 0.000 1.180 46 N HN 0.205 nan 8.380 nan 0.000 0.505 47 R N 1.524 122.072 120.500 0.081 0.000 2.323 47 R HA 0.060 4.394 4.340 -0.010 0.000 0.198 47 R C 0.279 176.620 176.300 0.068 0.000 0.988 47 R CA 0.368 56.521 56.100 0.088 0.000 1.041 47 R CB 0.429 30.801 30.300 0.120 0.000 0.926 47 R HN 0.461 nan 8.270 nan 0.000 0.476 48 E N 0.095 120.333 120.200 0.062 0.000 2.385 48 E HA -0.026 4.318 4.350 -0.010 0.000 0.194 48 E C 1.012 177.637 176.600 0.042 0.000 1.013 48 E CA 0.611 57.043 56.400 0.053 0.000 0.866 48 E CB 0.098 29.830 29.700 0.053 0.000 0.832 48 E HN 0.303 nan 8.360 nan 0.000 0.500 49 T N -3.003 111.581 114.554 0.051 0.000 2.810 49 T HA 0.413 4.756 4.350 -0.010 0.000 0.277 49 T C 1.558 176.276 174.700 0.029 0.000 0.973 49 T CA -0.173 61.952 62.100 0.041 0.000 0.949 49 T CB 1.336 70.242 68.868 0.063 0.000 1.075 49 T HN -0.017 nan 8.240 nan 0.000 0.537 50 G N 0.105 108.916 108.800 0.019 0.000 2.480 50 G HA2 -0.124 3.830 3.960 -0.010 0.000 0.216 50 G HA3 -0.124 3.830 3.960 -0.010 0.000 0.216 50 G C 1.485 176.390 174.900 0.008 0.000 1.200 50 G CA 0.954 46.060 45.100 0.011 0.000 0.782 50 G HN 0.784 nan 8.290 nan 0.000 0.554 51 I N 1.399 121.976 120.570 0.011 0.000 2.113 51 I HA -0.206 3.958 4.170 -0.010 0.000 0.242 51 I C 3.056 179.160 176.117 -0.021 0.000 1.064 51 I CA 1.358 62.655 61.300 -0.005 0.000 1.320 51 I CB -0.604 37.402 38.000 0.011 0.000 1.028 51 I HN 0.271 nan 8.210 nan 0.000 0.406 52 G N -0.544 108.262 108.800 0.010 0.000 2.443 52 G HA2 -0.224 3.729 3.960 -0.010 0.000 0.219 52 G HA3 -0.224 3.729 3.960 -0.010 0.000 0.219 52 G C 1.576 176.479 174.900 0.005 0.000 1.131 52 G CA 0.330 45.434 45.100 0.007 0.000 0.775 52 G HN 0.402 nan 8.290 nan 0.000 0.547 53 Q N -0.394 119.413 119.800 0.012 0.000 2.119 53 Q HA 0.041 4.375 4.340 -0.010 0.000 0.201 53 Q C 2.528 178.534 176.000 0.010 0.000 0.972 53 Q CA 0.935 56.748 55.803 0.017 0.000 0.847 53 Q CB -0.145 28.604 28.738 0.017 0.000 0.903 53 Q HN 0.555 nan 8.270 nan 0.000 0.433 54 I N 0.051 120.617 120.570 -0.006 0.000 2.252 54 I HA -0.262 3.901 4.170 -0.010 0.000 0.245 54 I C 2.030 178.140 176.117 -0.013 0.000 1.102 54 I CA 0.915 62.212 61.300 -0.006 0.000 1.385 54 I CB -0.235 37.752 38.000 -0.022 0.000 1.064 54 I HN 0.227 nan 8.210 nan 0.000 0.414 55 I N 0.093 120.613 120.570 -0.084 0.000 2.163 55 I HA -0.348 3.816 4.170 -0.010 0.000 0.243 55 I C 2.802 178.933 176.117 0.023 0.000 1.085 55 I CA 1.488 62.696 61.300 -0.153 0.000 1.347 55 I CB -0.347 37.414 38.000 -0.399 0.000 1.044 55 I HN 0.195 nan 8.210 nan 0.000 0.408 56 S N 0.440 116.158 115.700 0.030 0.000 2.370 56 S HA -0.220 4.244 4.470 -0.010 0.000 0.226 56 S C 2.026 176.660 174.600 0.057 0.000 1.033 56 S CA 1.522 59.758 58.200 0.061 0.000 1.011 56 S CB -0.106 63.126 63.200 0.054 0.000 0.852 56 S HN 0.305 nan 8.310 nan 0.000 0.457 57 K N -0.606 119.827 120.400 0.054 0.000 2.063 57 K HA -0.159 4.155 4.320 -0.010 0.000 0.208 57 K C 2.019 178.658 176.600 0.065 0.000 1.048 57 K CA 1.822 58.139 56.287 0.049 0.000 0.928 57 K CB -0.431 32.099 32.500 0.049 0.000 0.713 57 K HN 0.571 nan 8.250 nan 0.000 0.442 58 Y N 1.607 121.892 120.300 -0.026 0.000 2.145 58 Y HA -0.200 4.348 4.550 -0.003 0.000 0.286 58 Y C 1.738 177.619 175.900 -0.032 0.000 1.145 58 Y CA 1.414 59.502 58.100 -0.021 0.000 1.148 58 Y CB -0.230 38.219 38.460 -0.018 0.000 0.981 58 Y HN -0.054 nan 8.280 nan 0.000 0.507 59 L N -0.014 121.185 121.223 -0.039 0.000 2.141 59 L HA -0.176 4.158 4.340 -0.010 0.000 0.209 59 L C 1.953 178.716 176.870 -0.179 0.000 1.094 59 L CA 1.512 56.266 54.840 -0.144 0.000 0.763 59 L CB -0.375 41.735 42.059 0.086 0.000 0.908 59 L HN 0.104 nan 8.230 nan 0.000 0.437 60 K N -0.349 119.990 120.400 -0.102 0.000 2.444 60 K HA 0.129 4.443 4.320 -0.010 0.000 0.193 60 K C 0.594 177.127 176.600 -0.111 0.000 1.024 60 K CA 0.026 56.263 56.287 -0.084 0.000 1.077 60 K CB 0.214 32.694 32.500 -0.034 0.000 0.833 60 K HN 0.086 nan 8.250 nan 0.000 0.517 61 M N -0.484 119.011 119.600 -0.175 0.000 2.818 61 M HA -0.310 4.164 4.480 -0.010 0.000 0.194 61 M C 0.211 176.465 176.300 -0.077 0.000 0.586 61 M CA 0.861 56.064 55.300 -0.160 0.000 0.664 61 M CB -1.451 31.061 32.600 -0.147 0.000 2.418 61 M HN 0.197 nan 8.290 nan 0.000 0.517 62 E N 0.596 120.767 120.200 -0.048 0.000 2.358 62 E HA -0.050 4.294 4.350 -0.010 0.000 0.195 62 E C 0.701 177.302 176.600 0.002 0.000 1.010 62 E CA 1.000 57.390 56.400 -0.016 0.000 0.856 62 E CB 0.168 29.865 29.700 -0.004 0.000 0.795 62 E HN 0.784 nan 8.360 nan 0.000 0.504 63 N N -1.115 117.593 118.700 0.013 0.000 2.697 63 N HA 0.240 4.974 4.740 -0.010 0.000 0.272 63 N C -1.124 174.424 175.510 0.062 0.000 1.381 63 N CA -0.758 52.319 53.050 0.045 0.000 0.797 63 N CB 1.732 40.261 38.487 0.070 0.000 1.523 63 N HN -0.302 nan 8.380 nan 0.000 0.518 64 S N -0.696 115.059 115.700 0.091 0.000 2.600 64 S HA 0.829 5.293 4.470 -0.010 0.000 0.300 64 S C -0.780 173.924 174.600 0.173 0.000 1.087 64 S CA -0.749 57.538 58.200 0.145 0.000 0.965 64 S CB 0.748 64.005 63.200 0.095 0.000 1.089 64 S HN 0.628 nan 8.310 nan 0.000 0.496 65 M N 1.272 121.009 119.600 0.228 0.000 2.520 65 M HA 0.393 4.867 4.480 -0.010 0.000 0.280 65 M C -0.355 176.019 176.300 0.124 0.000 1.232 65 M CA -0.860 54.519 55.300 0.131 0.000 0.892 65 M CB 1.924 34.560 32.600 0.060 0.000 1.728 65 M HN 0.628 nan 8.290 nan 0.000 0.475 66 S N 0.381 116.128 115.700 0.079 0.000 2.573 66 S HA 0.151 4.615 4.470 -0.010 0.000 0.277 66 S C 0.428 175.076 174.600 0.079 0.000 1.346 66 S CA 0.151 58.395 58.200 0.074 0.000 1.034 66 S CB 0.364 63.592 63.200 0.046 0.000 0.879 66 S HN 0.887 nan 8.310 nan 0.000 0.528 67 N N 1.660 120.413 118.700 0.087 0.000 2.037 67 N HA -0.218 4.516 4.740 -0.010 0.000 0.196 67 N C 1.525 177.114 175.510 0.131 0.000 1.034 67 N CA 2.052 55.168 53.050 0.109 0.000 0.861 67 N CB -0.274 38.245 38.487 0.052 0.000 1.039 67 N HN 0.732 nan 8.380 nan 0.000 0.427 68 E N -0.165 120.083 120.200 0.081 0.000 2.152 68 E HA -0.060 4.284 4.350 -0.010 0.000 0.192 68 E C 2.031 178.793 176.600 0.270 0.000 0.983 68 E CA 1.013 57.533 56.400 0.200 0.000 0.818 68 E CB -0.165 29.585 29.700 0.084 0.000 0.758 68 E HN 0.305 nan 8.360 nan 0.000 0.467 69 T N 0.952 115.592 114.554 0.144 0.000 2.708 69 T HA -0.160 4.184 4.350 -0.010 0.000 0.266 69 T C 1.862 176.601 174.700 0.066 0.000 1.037 69 T CA 1.100 63.259 62.100 0.098 0.000 1.146 69 T CB -0.285 68.611 68.868 0.047 0.000 0.865 69 T HN 0.067 nan 8.240 nan 0.000 0.435 70 I N 0.811 121.384 120.570 0.005 0.000 2.142 70 I HA -0.164 4.000 4.170 -0.010 0.000 0.240 70 I C 2.238 178.449 176.117 0.157 0.000 1.078 70 I CA 1.607 62.838 61.300 -0.115 0.000 1.343 70 I CB -0.621 37.084 38.000 -0.491 0.000 1.046 70 I HN 0.298 nan 8.210 nan 0.000 0.405 71 H N 0.222 119.424 119.070 0.220 0.000 2.321 71 H HA -0.203 4.348 4.556 -0.009 0.000 0.295 71 H C 2.064 177.539 175.328 0.245 0.000 1.102 71 H CA 2.581 58.814 56.048 0.309 0.000 1.266 71 H CB -0.334 29.638 29.762 0.350 0.000 1.363 71 H HN 0.395 nan 8.280 nan 0.000 0.492 72 L N -0.399 120.989 121.223 0.274 0.000 2.217 72 L HA -0.106 4.228 4.340 -0.010 0.000 0.211 72 L C 2.435 179.341 176.870 0.061 0.000 1.107 72 L CA 0.449 55.377 54.840 0.146 0.000 0.783 72 L CB -0.215 41.944 42.059 0.168 0.000 0.919 72 L HN 0.326 nan 8.230 nan 0.000 0.442 73 L N -1.520 119.716 121.223 0.022 0.000 2.056 73 L HA -0.206 4.127 4.340 -0.010 0.000 0.207 73 L C 2.526 179.357 176.870 -0.064 0.000 1.078 73 L CA 1.253 56.058 54.840 -0.058 0.000 0.749 73 L CB -0.452 41.509 42.059 -0.162 0.000 0.901 73 L HN 0.138 nan 8.230 nan 0.000 0.433 74 F N -0.165 119.743 119.950 -0.070 0.000 2.095 74 F HA -0.284 4.262 4.527 0.033 0.000 0.298 74 F C 3.031 178.729 175.800 -0.170 0.000 1.104 74 F CA 1.876 59.812 58.000 -0.106 0.000 1.232 74 F CB -0.769 38.144 39.000 -0.146 0.000 0.987 74 F HN 0.022 nan 8.300 nan 0.000 0.475 75 S N -0.375 115.329 115.700 0.008 0.000 2.368 75 S HA -0.156 4.308 4.470 -0.010 0.000 0.225 75 S C 2.296 176.963 174.600 0.112 0.000 1.030 75 S CA 1.106 59.286 58.200 -0.033 0.000 0.999 75 S CB -0.581 62.628 63.200 0.015 0.000 0.844 75 S HN 0.298 nan 8.310 nan 0.000 0.459 76 A N 1.963 124.868 122.820 0.142 0.000 1.972 76 A HA -0.113 4.201 4.320 -0.010 0.000 0.219 76 A C 2.047 179.734 177.584 0.171 0.000 1.169 76 A CA 1.635 53.782 52.037 0.184 0.000 0.635 76 A CB -1.018 18.033 19.000 0.085 0.000 0.810 76 A HN 0.784 nan 8.150 nan 0.000 0.446 77 N N -0.512 118.256 118.700 0.114 0.000 2.381 77 N HA -0.129 4.605 4.740 -0.010 0.000 0.182 77 N C 1.796 177.472 175.510 0.277 0.000 1.025 77 N CA 0.849 54.012 53.050 0.189 0.000 0.888 77 N CB -0.045 38.530 38.487 0.146 0.000 0.965 77 N HN 0.557 nan 8.380 nan 0.000 0.438 78 R N -0.886 119.587 120.500 -0.044 0.000 2.075 78 R HA -0.001 4.333 4.340 -0.010 0.000 0.220 78 R C 1.857 178.148 176.300 -0.015 0.000 1.118 78 R CA 0.781 56.695 56.100 -0.309 0.000 0.986 78 R CB -0.409 29.347 30.300 -0.907 0.000 0.884 78 R HN 0.246 nan 8.270 nan 0.000 0.439 79 W N 2.739 124.018 121.300 -0.034 0.000 2.331 79 W HA -0.198 4.448 4.660 -0.024 0.000 0.291 79 W C 2.040 178.585 176.519 0.044 0.000 1.214 79 W CA 1.499 58.838 57.345 -0.009 0.000 1.228 79 W CB -0.036 29.397 29.460 -0.045 0.000 1.135 79 W HN 0.297 nan 8.180 nan 0.000 0.537 80 E N -0.948 119.428 120.200 0.293 0.000 2.472 80 E HA -0.189 4.154 4.350 -0.010 0.000 0.200 80 E C 0.701 177.279 176.600 -0.037 0.000 1.046 80 E CA 1.328 57.800 56.400 0.120 0.000 0.871 80 E CB -0.487 29.248 29.700 0.060 0.000 0.806 80 E HN 0.428 nan 8.360 nan 0.000 0.533 81 H N -0.954 118.206 119.070 0.150 0.000 2.755 81 H HA 0.260 4.804 4.556 -0.019 0.000 0.273 81 H C 1.243 176.625 175.328 0.089 0.000 1.055 81 H CA -0.124 56.004 56.048 0.133 0.000 1.191 81 H CB 0.545 30.455 29.762 0.247 0.000 1.536 81 H HN 0.071 nan 8.280 nan 0.000 0.529 82 M N 0.194 119.892 119.600 0.162 0.000 2.296 82 M HA -0.115 4.359 4.480 -0.010 0.000 0.265 82 M C 1.582 177.901 176.300 0.033 0.000 1.064 82 M CA 0.959 56.303 55.300 0.073 0.000 1.109 82 M CB -0.434 32.213 32.600 0.079 0.000 1.396 82 M HN 0.406 nan 8.290 nan 0.000 0.430 83 N N 0.180 118.905 118.700 0.042 0.000 2.188 83 N HA -0.179 4.555 4.740 -0.010 0.000 0.184 83 N C 1.674 177.181 175.510 -0.004 0.000 1.018 83 N CA 1.157 54.211 53.050 0.007 0.000 0.858 83 N CB -0.005 38.485 38.487 0.004 0.000 0.989 83 N HN 0.523 nan 8.380 nan 0.000 0.426 84 E N 0.760 120.965 120.200 0.009 0.000 2.106 84 E HA -0.073 4.270 4.350 -0.010 0.000 0.192 84 E C 1.917 178.515 176.600 -0.003 0.000 0.984 84 E CA 0.673 57.078 56.400 0.009 0.000 0.806 84 E CB 0.102 29.821 29.700 0.032 0.000 0.750 84 E HN 0.312 nan 8.360 nan 0.000 0.458 85 I N 0.476 121.034 120.570 -0.019 0.000 2.480 85 I HA -0.129 4.035 4.170 -0.010 0.000 0.251 85 I C 2.594 178.653 176.117 -0.097 0.000 1.124 85 I CA 0.479 61.719 61.300 -0.101 0.000 1.444 85 I CB -0.099 37.794 38.000 -0.178 0.000 1.098 85 I HN 0.029 nan 8.210 nan 0.000 0.428 86 K N 0.724 121.067 120.400 -0.095 0.000 2.097 86 K HA -0.138 4.176 4.320 -0.010 0.000 0.206 86 K C 2.228 178.834 176.600 0.010 0.000 1.049 86 K CA 1.391 57.599 56.287 -0.131 0.000 0.933 86 K CB 0.086 32.449 32.500 -0.228 0.000 0.717 86 K HN 0.154 nan 8.250 nan 0.000 0.442 87 S N 1.178 116.880 115.700 0.003 0.000 2.368 87 S HA -0.058 4.406 4.470 -0.010 0.000 0.224 87 S C 1.856 176.483 174.600 0.045 0.000 1.029 87 S CA 0.890 59.106 58.200 0.028 0.000 0.988 87 S CB -0.088 63.120 63.200 0.014 0.000 0.838 87 S HN 0.230 nan 8.310 nan 0.000 0.462 88 L N 0.847 122.088 121.223 0.030 0.000 2.056 88 L HA -0.038 4.296 4.340 -0.010 0.000 0.207 88 L C 2.140 179.043 176.870 0.056 0.000 1.078 88 L CA 0.980 55.842 54.840 0.037 0.000 0.749 88 L CB -0.471 41.599 42.059 0.018 0.000 0.901 88 L HN 0.274 nan 8.230 nan 0.000 0.433 89 L N -0.887 120.376 121.223 0.066 0.000 2.109 89 L HA -0.175 4.159 4.340 -0.010 0.000 0.207 89 L C 2.474 179.399 176.870 0.092 0.000 1.086 89 L CA 0.796 55.678 54.840 0.069 0.000 0.760 89 L CB -0.406 41.725 42.059 0.120 0.000 0.910 89 L HN 0.228 nan 8.230 nan 0.000 0.437 90 L N -0.021 121.322 121.223 0.200 0.000 2.081 90 L HA -0.274 4.060 4.340 -0.010 0.000 0.212 90 L C 2.492 179.403 176.870 0.068 0.000 1.080 90 L CA 1.583 56.516 54.840 0.155 0.000 0.754 90 L CB -0.359 41.797 42.059 0.162 0.000 0.893 90 L HN 0.267 nan 8.230 nan 0.000 0.433 91 K N -0.998 119.440 120.400 0.064 0.000 2.366 91 K HA 0.031 4.344 4.320 -0.010 0.000 0.198 91 K C 1.291 177.922 176.600 0.051 0.000 1.044 91 K CA 0.683 56.999 56.287 0.049 0.000 0.973 91 K CB 0.249 32.778 32.500 0.048 0.000 0.767 91 K HN 0.464 nan 8.250 nan 0.000 0.475 92 G N 1.074 109.910 108.800 0.060 0.000 2.179 92 G HA2 -0.210 3.744 3.960 -0.010 0.000 0.220 92 G HA3 -0.210 3.744 3.960 -0.010 0.000 0.220 92 G C 0.028 175.039 174.900 0.185 0.000 0.990 92 G CA -0.416 44.741 45.100 0.095 0.000 0.646 92 G HN 0.111 nan 8.290 nan 0.000 0.517 93 I N 1.401 122.061 120.570 0.149 0.000 2.533 93 I HA 0.362 4.526 4.170 -0.010 0.000 0.284 93 I C 0.748 177.027 176.117 0.272 0.000 1.109 93 I CA -0.530 60.890 61.300 0.200 0.000 1.412 93 I CB 0.262 38.334 38.000 0.120 0.000 1.396 93 I HN 0.119 nan 8.210 nan 0.000 0.543 94 W N 5.824 127.136 121.300 0.020 0.000 2.150 94 W HA 0.437 5.090 4.660 -0.011 0.000 0.341 94 W C -0.333 176.213 176.519 0.044 0.000 1.276 94 W CA -0.415 56.953 57.345 0.038 0.000 1.238 94 W CB 0.256 29.753 29.460 0.062 0.000 1.128 94 W HN 0.042 nan 8.180 nan 0.000 0.581 95 V N 3.306 123.368 119.914 0.246 0.000 2.487 95 V HA 0.397 4.511 4.120 -0.010 0.000 0.298 95 V C -0.588 175.699 176.094 0.322 0.000 1.028 95 V CA -1.182 61.227 62.300 0.182 0.000 0.860 95 V CB 1.408 33.184 31.823 -0.078 0.000 0.991 95 V HN 0.208 nan 8.190 nan 0.000 0.427 96 V N 4.082 124.200 119.914 0.341 0.000 2.313 96 V HA 0.318 4.431 4.120 -0.010 0.000 0.278 96 V C -0.054 176.313 176.094 0.456 0.000 1.017 96 V CA -0.354 62.187 62.300 0.402 0.000 0.823 96 V CB 1.344 33.384 31.823 0.361 0.000 1.010 96 V HN 1.012 nan 8.190 nan 0.000 0.443 97 C N 4.713 124.290 119.300 0.461 0.000 2.329 97 C HA 0.561 5.015 4.460 -0.010 0.000 0.329 97 C C -0.134 175.144 174.990 0.481 0.000 1.275 97 C CA -0.516 58.768 59.018 0.443 0.000 1.726 97 C CB 0.841 28.873 27.740 0.487 0.000 2.291 97 C HN 0.923 nan 8.230 nan 0.000 0.514 98 D N 5.481 126.154 120.400 0.455 0.000 2.412 98 D HA 0.429 5.063 4.640 -0.010 0.000 0.224 98 D C -0.241 176.321 176.300 0.436 0.000 1.093 98 D CA 0.245 54.509 54.000 0.440 0.000 0.850 98 D CB 0.153 41.184 40.800 0.385 0.000 1.046 98 D HN 0.783 nan 8.370 nan 0.000 0.507 99 R N 1.203 121.973 120.500 0.450 0.000 0.970 99 R HA -0.217 4.117 4.340 -0.010 0.000 0.431 99 R C -1.483 175.161 176.300 0.574 0.000 1.364 99 R CA 0.078 56.455 56.100 0.463 0.000 1.167 99 R CB -1.027 29.504 30.300 0.385 0.000 3.395 99 R HN 0.591 nan 8.270 nan 0.000 0.514 100 Y N -0.248 120.190 120.300 0.231 0.000 3.193 100 Y HA 0.547 5.093 4.550 -0.007 0.000 0.256 100 Y C 0.767 176.535 175.900 -0.221 0.000 2.210 100 Y CA 0.395 58.481 58.100 -0.023 0.000 0.989 100 Y CB 0.032 38.458 38.460 -0.057 0.000 1.988 100 Y HN 0.589 nan 8.280 nan 0.000 0.441 101 A N -0.169 122.197 122.820 -0.757 0.000 2.015 101 A HA -0.108 4.206 4.320 -0.010 0.000 0.219 101 A C 1.585 178.999 177.584 -0.282 0.000 1.163 101 A CA 1.799 53.439 52.037 -0.662 0.000 0.646 101 A CB -1.222 17.229 19.000 -0.916 0.000 0.806 101 A HN 0.691 nan 8.150 nan 0.000 0.448 102 Y N 0.014 120.354 120.300 0.068 0.000 2.181 102 Y HA -0.144 4.402 4.550 -0.007 0.000 0.288 102 Y C 2.951 178.987 175.900 0.228 0.000 1.146 102 Y CA 1.104 59.210 58.100 0.010 0.000 1.164 102 Y CB -0.975 37.490 38.460 0.008 0.000 0.982 102 Y HN 0.220 nan 8.280 nan 0.000 0.515 103 S N 0.001 115.914 115.700 0.355 0.000 2.370 103 S HA -0.192 4.272 4.470 -0.010 0.000 0.226 103 S C 2.437 177.082 174.600 0.074 0.000 1.033 103 S CA 1.297 59.653 58.200 0.260 0.000 1.011 103 S CB -0.983 62.293 63.200 0.128 0.000 0.852 103 S HN 0.689 nan 8.310 nan 0.000 0.457 104 G N 0.756 109.536 108.800 -0.033 0.000 2.421 104 G HA2 -0.159 3.795 3.960 -0.010 0.000 0.216 104 G HA3 -0.159 3.795 3.960 -0.010 0.000 0.216 104 G C 1.450 176.448 174.900 0.163 0.000 1.171 104 G CA 1.126 46.179 45.100 -0.078 0.000 0.775 104 G HN 0.447 nan 8.290 nan 0.000 0.543 105 V N 1.275 121.333 119.914 0.239 0.000 2.379 105 V HA -0.021 4.093 4.120 -0.010 0.000 0.245 105 V C 3.250 179.449 176.094 0.176 0.000 1.044 105 V CA 1.918 64.372 62.300 0.255 0.000 1.036 105 V CB -0.588 31.444 31.823 0.347 0.000 0.664 105 V HN 0.476 nan 8.190 nan 0.000 0.453 106 A N -1.287 121.633 122.820 0.167 0.000 1.897 106 A HA -0.157 4.156 4.320 -0.010 0.000 0.215 106 A C 2.075 179.572 177.584 -0.145 0.000 1.181 106 A CA 1.507 53.507 52.037 -0.062 0.000 0.620 106 A CB -0.663 17.992 19.000 -0.575 0.000 0.821 106 A HN 0.556 nan 8.150 nan 0.000 0.443 107 Y N 0.244 120.412 120.300 -0.220 0.000 2.263 107 Y HA -0.117 4.429 4.550 -0.007 0.000 0.292 107 Y C 3.049 178.820 175.900 -0.215 0.000 1.130 107 Y CA 1.364 59.286 58.100 -0.297 0.000 1.179 107 Y CB -0.025 38.194 38.460 -0.402 0.000 0.998 107 Y HN 0.280 nan 8.280 nan 0.000 0.532 108 S N -0.461 115.300 115.700 0.103 0.000 2.356 108 S HA -0.206 4.257 4.470 -0.010 0.000 0.223 108 S C 2.182 176.814 174.600 0.053 0.000 1.032 108 S CA 1.636 59.924 58.200 0.145 0.000 1.005 108 S CB -0.571 62.818 63.200 0.315 0.000 0.867 108 S HN 0.588 nan 8.310 nan 0.000 0.449 109 S N 0.876 116.593 115.700 0.029 0.000 2.470 109 S HA 0.137 4.601 4.470 -0.010 0.000 0.225 109 S C 1.786 176.387 174.600 0.001 0.000 1.006 109 S CA 0.799 59.003 58.200 0.007 0.000 0.934 109 S CB -0.313 62.888 63.200 0.003 0.000 0.778 109 S HN 0.463 nan 8.310 nan 0.000 0.517 110 G N 1.325 110.102 108.800 -0.038 0.000 2.564 110 G HA2 0.352 4.306 3.960 -0.010 0.000 0.212 110 G HA3 0.352 4.306 3.960 -0.010 0.000 0.212 110 G C 1.670 176.536 174.900 -0.055 0.000 1.199 110 G CA 0.339 45.400 45.100 -0.065 0.000 0.832 110 G HN 0.670 nan 8.290 nan 0.000 0.565 111 A N 0.141 122.896 122.820 -0.108 0.000 1.972 111 A HA 0.197 4.511 4.320 -0.010 0.000 0.219 111 A C 2.026 179.657 177.584 0.078 0.000 1.169 111 A CA 1.106 53.124 52.037 -0.032 0.000 0.635 111 A CB -0.289 18.594 19.000 -0.195 0.000 0.810 111 A HN 0.356 nan 8.150 nan 0.000 0.446 112 L N -1.459 119.804 121.223 0.067 0.000 2.959 112 L HA 0.157 4.491 4.340 -0.010 0.000 0.259 112 L C -0.402 176.490 176.870 0.037 0.000 1.185 112 L CA -0.128 54.771 54.840 0.099 0.000 0.998 112 L CB -0.555 41.597 42.059 0.154 0.000 1.337 112 L HN 0.425 nan 8.230 nan 0.000 0.555 113 N N 1.056 119.766 118.700 0.016 0.000 2.718 113 N HA -0.220 4.513 4.740 -0.010 0.000 0.268 113 N C -0.344 175.142 175.510 -0.039 0.000 0.965 113 N CA 0.539 53.584 53.050 -0.008 0.000 0.817 113 N CB -1.480 37.002 38.487 -0.009 0.000 0.914 113 N HN 0.398 nan 8.380 nan 0.000 0.558 114 L N -0.306 120.890 121.223 -0.044 0.000 2.454 114 L HA 0.241 4.575 4.340 -0.010 0.000 0.256 114 L C 1.215 178.044 176.870 -0.069 0.000 1.136 114 L CA -0.783 53.999 54.840 -0.096 0.000 0.804 114 L CB 0.505 42.497 42.059 -0.112 0.000 1.181 114 L HN 0.436 nan 8.230 nan 0.000 0.469 115 N N 1.308 119.966 118.700 -0.070 0.000 2.470 115 N HA -0.026 4.707 4.740 -0.010 0.000 0.268 115 N C 0.764 176.250 175.510 -0.041 0.000 1.136 115 N CA -0.189 52.837 53.050 -0.041 0.000 0.961 115 N CB 1.069 39.541 38.487 -0.025 0.000 1.067 115 N HN 0.608 nan 8.380 nan 0.000 0.468 116 K N 2.676 122.988 120.400 -0.148 0.000 2.071 116 K HA -0.238 4.076 4.320 -0.010 0.000 0.217 116 K C 1.162 177.622 176.600 -0.233 0.000 1.054 116 K CA 2.324 58.428 56.287 -0.304 0.000 0.937 116 K CB -0.208 31.963 32.500 -0.547 0.000 0.719 116 K HN 0.611 nan 8.250 nan 0.000 0.454 117 T N -0.382 114.075 114.554 -0.162 0.000 2.821 117 T HA -0.151 4.193 4.350 -0.010 0.000 0.267 117 T C 1.136 175.800 174.700 -0.059 0.000 1.046 117 T CA 1.355 63.370 62.100 -0.142 0.000 1.139 117 T CB -0.331 68.480 68.868 -0.095 0.000 0.871 117 T HN 0.529 nan 8.240 nan 0.000 0.454 118 W N 0.853 122.065 121.300 -0.146 0.000 2.363 118 W HA -0.156 4.493 4.660 -0.019 0.000 0.296 118 W C 2.198 178.647 176.519 -0.117 0.000 1.212 118 W CA 0.354 57.631 57.345 -0.113 0.000 1.260 118 W CB -0.531 28.857 29.460 -0.120 0.000 1.131 118 W HN 0.178 nan 8.180 nan 0.000 0.530 119 C N 0.036 119.362 119.300 0.043 0.000 2.450 119 C HA -0.113 4.341 4.460 -0.010 0.000 0.279 119 C C 2.674 177.720 174.990 0.093 0.000 1.335 119 C CA 1.177 60.170 59.018 -0.041 0.000 1.749 119 C CB -1.235 26.505 27.740 -0.000 0.000 1.963 119 C HN 0.382 nan 8.230 nan 0.000 0.501 120 M N 0.506 120.039 119.600 -0.111 0.000 2.236 120 M HA -0.052 4.422 4.480 -0.010 0.000 0.266 120 M C 1.967 178.305 176.300 0.064 0.000 1.070 120 M CA 1.098 56.274 55.300 -0.207 0.000 1.137 120 M CB -0.532 31.597 32.600 -0.784 0.000 1.378 120 M HN 0.351 nan 8.290 nan 0.000 0.426 121 N N 0.858 119.509 118.700 -0.081 0.000 2.049 121 N HA -0.168 4.565 4.740 -0.010 0.000 0.198 121 N C -0.977 174.573 175.510 0.068 0.000 1.030 121 N CA 1.772 54.801 53.050 -0.036 0.000 0.870 121 N CB -1.941 36.423 38.487 -0.204 0.000 1.045 121 N HN 0.321 nan 8.380 nan 0.000 0.434 122 P HA -0.020 nan 4.420 nan 0.000 0.223 122 P C 0.273 177.775 177.300 0.336 0.000 1.151 122 P CA 1.189 64.342 63.100 0.088 0.000 0.787 122 P CB 0.118 31.818 31.700 0.001 0.000 0.788 123 D N -0.927 119.650 120.400 0.295 0.000 2.349 123 D HA -0.013 4.621 4.640 -0.010 0.000 0.215 123 D C 1.030 177.374 176.300 0.073 0.000 1.016 123 D CA 0.264 54.328 54.000 0.107 0.000 0.870 123 D CB -0.160 40.645 40.800 0.009 0.000 0.917 123 D HN 0.275 nan 8.370 nan 0.000 0.524 124 Q N 0.042 120.058 119.800 0.360 0.000 2.300 124 Q HA 0.207 4.541 4.340 -0.010 0.000 0.280 124 Q C 0.849 176.997 176.000 0.245 0.000 1.033 124 Q CA 1.010 56.972 55.803 0.265 0.000 0.903 124 Q CB 0.416 29.386 28.738 0.387 0.000 1.195 124 Q HN 0.336 nan 8.270 nan 0.000 0.386 125 G N 3.208 112.076 108.800 0.114 0.000 2.175 125 G HA2 -0.249 3.705 3.960 -0.010 0.000 0.244 125 G HA3 -0.249 3.705 3.960 -0.010 0.000 0.244 125 G C 0.122 175.080 174.900 0.095 0.000 0.982 125 G CA 0.097 45.308 45.100 0.184 0.000 0.641 125 G HN 0.560 nan 8.290 nan 0.000 0.527 126 L N 0.689 121.720 121.223 -0.320 0.000 2.473 126 L HA 0.351 4.685 4.340 -0.010 0.000 0.268 126 L C 1.492 178.339 176.870 -0.038 0.000 1.215 126 L CA -0.482 54.052 54.840 -0.511 0.000 0.823 126 L CB 0.423 42.004 42.059 -0.796 0.000 1.099 126 L HN 0.116 nan 8.230 nan 0.000 0.483 127 I N 2.108 122.704 120.570 0.044 0.000 2.618 127 I HA -0.013 4.150 4.170 -0.010 0.000 0.284 127 I C 0.574 176.737 176.117 0.077 0.000 1.146 127 I CA 0.271 61.583 61.300 0.019 0.000 1.425 127 I CB 0.410 38.448 38.000 0.064 0.000 1.383 127 I HN 0.494 nan 8.210 nan 0.000 0.562 128 K N 9.021 129.349 120.400 -0.121 0.000 2.234 128 K HA 0.365 4.679 4.320 -0.010 0.000 0.282 128 K C -2.340 174.120 176.600 -0.232 0.000 1.039 128 K CA -1.511 54.652 56.287 -0.206 0.000 0.928 128 K CB 0.973 33.334 32.500 -0.232 0.000 1.039 128 K HN 0.240 nan 8.250 nan 0.000 0.470 129 P HA 0.085 nan 4.420 nan 0.000 0.277 129 P C -0.522 176.524 177.300 -0.422 0.000 1.271 129 P CA -0.186 62.437 63.100 -0.796 0.000 0.795 129 P CB 0.806 31.677 31.700 -1.381 0.000 1.101 130 D N -1.142 119.061 120.400 -0.329 0.000 2.240 130 D HA 0.045 4.679 4.640 -0.010 0.000 0.206 130 D C 0.389 176.538 176.300 -0.252 0.000 0.963 130 D CA 1.099 54.951 54.000 -0.246 0.000 0.863 130 D CB 0.492 41.151 40.800 -0.235 0.000 0.973 130 D HN 0.154 nan 8.370 nan 0.000 0.501 131 V N 0.193 119.895 119.914 -0.354 0.000 2.932 131 V HA 0.404 4.517 4.120 -0.010 0.000 0.307 131 V C -1.622 174.116 176.094 -0.593 0.000 1.147 131 V CA -0.704 61.323 62.300 -0.455 0.000 0.951 131 V CB 2.497 33.962 31.823 -0.596 0.000 1.031 131 V HN -0.230 nan 8.190 nan 0.000 0.426 132 V N 6.444 126.001 119.914 -0.596 0.000 2.384 132 V HA 0.555 4.669 4.120 -0.010 0.000 0.287 132 V C -0.555 174.991 176.094 -0.912 0.000 1.020 132 V CA -0.370 61.514 62.300 -0.693 0.000 0.850 132 V CB 1.327 32.748 31.823 -0.670 0.000 0.987 132 V HN 0.741 nan 8.190 nan 0.000 0.436 133 F N 4.233 123.806 119.950 -0.628 0.000 2.411 133 F HA 0.395 4.916 4.527 -0.011 0.000 0.350 133 F C -0.138 175.394 175.800 -0.447 0.000 1.114 133 F CA -0.510 57.164 58.000 -0.542 0.000 1.135 133 F CB 0.730 39.361 39.000 -0.616 0.000 1.120 133 F HN 0.513 nan 8.300 nan 0.000 0.495 134 Y N 5.056 125.059 120.300 -0.495 0.000 2.404 134 Y HA 0.418 4.961 4.550 -0.012 0.000 0.344 134 Y C -0.511 175.306 175.900 -0.139 0.000 0.970 134 Y CA -1.374 56.436 58.100 -0.483 0.000 1.180 134 Y CB 0.481 38.522 38.460 -0.698 0.000 1.138 134 Y HN 0.422 nan 8.280 nan 0.000 0.510 135 L N 7.027 128.033 121.223 -0.361 0.000 2.448 135 L HA 0.104 4.438 4.340 -0.010 0.000 0.278 135 L C 0.378 176.857 176.870 -0.652 0.000 1.201 135 L CA -0.058 54.587 54.840 -0.325 0.000 1.036 135 L CB -0.398 41.600 42.059 -0.102 0.000 1.325 135 L HN 0.626 nan 8.230 nan 0.000 0.441 136 N N 3.677 121.990 118.700 -0.646 0.000 2.420 136 N HA 0.250 4.983 4.740 -0.010 0.000 0.262 136 N C -0.888 174.506 175.510 -0.194 0.000 1.144 136 N CA -0.074 52.660 53.050 -0.527 0.000 0.952 136 N CB 1.327 39.727 38.487 -0.145 0.000 1.081 136 N HN 0.307 nan 8.380 nan 0.000 0.480 137 V N 2.320 122.197 119.914 -0.062 0.000 2.760 137 V HA 0.685 4.799 4.120 -0.010 0.000 0.309 137 V C -2.743 173.361 176.094 0.017 0.000 1.077 137 V CA -2.214 60.029 62.300 -0.095 0.000 0.910 137 V CB 1.906 33.696 31.823 -0.055 0.000 1.008 137 V HN 0.389 nan 8.190 nan 0.000 0.424 138 P HA 0.222 nan 4.420 nan 0.000 0.267 138 P C -2.055 175.180 177.300 -0.108 0.000 1.201 138 P CA -0.941 62.012 63.100 -0.245 0.000 0.775 138 P CB 0.101 31.723 31.700 -0.130 0.000 0.854 139 P HA -0.205 nan 4.420 nan 0.000 0.217 139 P C 0.676 178.009 177.300 0.054 0.000 1.148 139 P CA 1.744 64.842 63.100 -0.003 0.000 0.828 139 P CB -0.319 31.364 31.700 -0.029 0.000 0.783 140 N N -1.850 116.859 118.700 0.016 0.000 2.412 140 N HA -0.130 4.604 4.740 -0.010 0.000 0.184 140 N C 1.827 177.329 175.510 -0.012 0.000 1.101 140 N CA -0.049 53.005 53.050 0.007 0.000 0.881 140 N CB -0.790 37.694 38.487 -0.005 0.000 0.969 140 N HN 0.113 nan 8.380 nan 0.000 0.459 141 Y N 2.495 122.747 120.300 -0.081 0.000 2.145 141 Y HA -0.077 4.466 4.550 -0.011 0.000 0.286 141 Y C 2.434 178.265 175.900 -0.115 0.000 1.145 141 Y CA 1.894 59.945 58.100 -0.082 0.000 1.148 141 Y CB -0.329 38.099 38.460 -0.055 0.000 0.981 141 Y HN 0.154 nan 8.280 nan 0.000 0.507 142 A N 0.338 123.011 122.820 -0.245 0.000 2.275 142 A HA 0.012 4.326 4.320 -0.010 0.000 0.212 142 A C 1.849 179.075 177.584 -0.596 0.000 1.201 142 A CA 0.409 52.226 52.037 -0.366 0.000 0.843 142 A CB -0.825 18.163 19.000 -0.021 0.000 0.873 142 A HN 0.733 nan 8.150 nan 0.000 0.492 143 Q N -0.479 118.867 119.800 -0.757 0.000 2.561 143 Q HA -0.063 4.271 4.340 -0.010 0.000 0.217 143 Q C 0.469 176.093 176.000 -0.626 0.000 0.980 143 Q CA 1.206 56.279 55.803 -1.216 0.000 0.927 143 Q CB -0.273 28.065 28.738 -0.666 0.000 0.980 143 Q HN 0.423 nan 8.270 nan 0.000 0.525 144 N N 0.188 118.640 118.700 -0.413 0.000 2.220 144 N HA 0.099 4.832 4.740 -0.010 0.000 0.195 144 N C -0.218 175.197 175.510 -0.157 0.000 1.123 144 N CA 0.011 52.924 53.050 -0.229 0.000 0.874 144 N CB 0.485 38.847 38.487 -0.208 0.000 0.995 144 N HN 0.205 nan 8.380 nan 0.000 0.498 145 R N 0.514 120.917 120.500 -0.163 0.000 2.726 145 R HA 0.227 4.561 4.340 -0.010 0.000 0.272 145 R C 1.335 177.642 176.300 0.011 0.000 1.097 145 R CA -0.226 55.834 56.100 -0.068 0.000 1.198 145 R CB 0.137 30.409 30.300 -0.047 0.000 1.114 145 R HN -0.093 nan 8.270 nan 0.000 0.550 146 S N 0.938 116.651 115.700 0.021 0.000 2.355 146 S HA -0.213 4.251 4.470 -0.010 0.000 0.318 146 S C 0.649 175.288 174.600 0.064 0.000 1.057 146 S CA 1.977 60.197 58.200 0.035 0.000 1.684 146 S CB -0.254 62.962 63.200 0.028 0.000 1.408 146 S HN 0.620 nan 8.310 nan 0.000 0.465 147 D N -0.119 120.332 120.400 0.085 0.000 2.895 147 D HA 0.185 4.819 4.640 -0.010 0.000 0.258 147 D C -0.683 175.689 176.300 0.121 0.000 1.311 147 D CA -0.121 53.928 54.000 0.082 0.000 0.843 147 D CB -0.088 40.741 40.800 0.048 0.000 1.055 147 D HN 0.391 nan 8.370 nan 0.000 0.486 148 Y N 0.825 121.139 120.300 0.022 0.000 2.425 148 Y HA 0.286 4.831 4.550 -0.008 0.000 0.331 148 Y C 1.593 177.515 175.900 0.036 0.000 1.157 148 Y CA 1.471 59.593 58.100 0.037 0.000 1.372 148 Y CB 0.822 39.299 38.460 0.029 0.000 1.253 148 Y HN 0.353 nan 8.280 nan 0.000 0.536 149 G N 3.749 112.337 108.800 -0.355 0.000 2.195 149 G HA2 -0.261 3.692 3.960 -0.010 0.000 0.224 149 G HA3 -0.261 3.692 3.960 -0.010 0.000 0.224 149 G C 0.920 175.752 174.900 -0.113 0.000 0.990 149 G CA 0.278 45.255 45.100 -0.206 0.000 0.639 149 G HN 0.642 nan 8.290 nan 0.000 0.514 150 E N 0.532 120.682 120.200 -0.084 0.000 2.347 150 E HA 0.053 4.397 4.350 -0.010 0.000 0.196 150 E C 0.835 177.393 176.600 -0.069 0.000 1.008 150 E CA 0.785 57.154 56.400 -0.051 0.000 0.852 150 E CB 0.180 29.868 29.700 -0.020 0.000 0.783 150 E HN 0.703 nan 8.360 nan 0.000 0.505 151 E N -0.267 119.875 120.200 -0.096 0.000 2.359 151 E HA 0.211 4.555 4.350 -0.010 0.000 0.266 151 E C 0.498 177.009 176.600 -0.149 0.000 0.920 151 E CA -0.427 55.910 56.400 -0.105 0.000 0.788 151 E CB 1.910 31.580 29.700 -0.051 0.000 1.279 151 E HN -0.097 nan 8.360 nan 0.000 0.438 152 I N 0.793 121.205 120.570 -0.262 0.000 2.264 152 I HA -0.304 3.860 4.170 -0.010 0.000 0.248 152 I C 0.946 176.914 176.117 -0.249 0.000 1.111 152 I CA 1.629 62.702 61.300 -0.378 0.000 1.382 152 I CB 0.145 37.705 38.000 -0.734 0.000 1.060 152 I HN 0.534 nan 8.210 nan 0.000 0.418 153 Y N 0.762 121.105 120.300 0.072 0.000 2.490 153 Y HA 0.158 4.699 4.550 -0.014 0.000 0.281 153 Y C 0.840 176.777 175.900 0.061 0.000 1.174 153 Y CA -0.126 58.055 58.100 0.136 0.000 1.295 153 Y CB -0.526 38.130 38.460 0.327 0.000 1.062 153 Y HN 0.203 nan 8.280 nan 0.000 0.522 154 E N 1.366 121.581 120.200 0.025 0.000 2.261 154 E HA 0.127 4.471 4.350 -0.010 0.000 0.308 154 E C -0.238 176.254 176.600 -0.181 0.000 1.400 154 E CA -0.029 56.220 56.400 -0.253 0.000 1.542 154 E CB -0.040 29.298 29.700 -0.603 0.000 1.369 154 E HN 0.096 nan 8.360 nan 0.000 0.493 155 K N 0.706 121.140 120.400 0.057 0.000 2.468 155 K HA 0.193 4.507 4.320 -0.010 0.000 0.252 155 K C 0.746 177.467 176.600 0.201 0.000 0.932 155 K CA -0.496 55.873 56.287 0.136 0.000 0.794 155 K CB 2.326 34.886 32.500 0.100 0.000 1.241 155 K HN -0.028 nan 8.250 nan 0.000 0.428 156 V N 1.939 121.984 119.914 0.218 0.000 2.392 156 V HA -0.317 3.797 4.120 -0.010 0.000 0.249 156 V C 2.390 178.563 176.094 0.131 0.000 1.059 156 V CA 2.454 64.863 62.300 0.182 0.000 1.051 156 V CB -0.687 31.213 31.823 0.128 0.000 0.658 156 V HN 0.890 nan 8.190 nan 0.000 0.455 157 E N 0.486 120.751 120.200 0.109 0.000 2.077 157 E HA -0.243 4.101 4.350 -0.010 0.000 0.193 157 E C 1.999 178.654 176.600 0.093 0.000 0.989 157 E CA 2.078 58.530 56.400 0.087 0.000 0.800 157 E CB -0.662 29.083 29.700 0.074 0.000 0.746 157 E HN 0.582 nan 8.360 nan 0.000 0.452 158 T N 1.118 115.741 114.554 0.114 0.000 2.701 158 T HA -0.139 4.204 4.350 -0.010 0.000 0.263 158 T C 1.902 176.655 174.700 0.089 0.000 1.040 158 T CA 1.304 63.472 62.100 0.112 0.000 1.147 158 T CB -0.236 68.738 68.868 0.176 0.000 0.865 158 T HN 0.157 nan 8.240 nan 0.000 0.426 159 Q N 1.504 121.388 119.800 0.140 0.000 2.133 159 Q HA -0.154 4.180 4.340 -0.010 0.000 0.208 159 Q C 2.286 178.379 176.000 0.155 0.000 0.991 159 Q CA 1.418 57.317 55.803 0.160 0.000 0.867 159 Q CB -0.388 28.500 28.738 0.249 0.000 0.911 159 Q HN 0.592 nan 8.270 nan 0.000 0.417 160 K N 0.767 121.243 120.400 0.127 0.000 2.074 160 K HA -0.155 4.159 4.320 -0.010 0.000 0.209 160 K C 2.069 178.747 176.600 0.131 0.000 1.048 160 K CA 1.225 57.584 56.287 0.120 0.000 0.926 160 K CB -0.133 32.413 32.500 0.076 0.000 0.713 160 K HN 0.227 nan 8.250 nan 0.000 0.444 161 K N 0.743 121.186 120.400 0.073 0.000 2.057 161 K HA -0.063 4.251 4.320 -0.010 0.000 0.206 161 K C 2.256 178.854 176.600 -0.003 0.000 1.050 161 K CA 1.152 57.458 56.287 0.032 0.000 0.935 161 K CB -0.294 32.210 32.500 0.007 0.000 0.715 161 K HN 0.163 nan 8.250 nan 0.000 0.439 162 I N 0.479 121.014 120.570 -0.058 0.000 2.226 162 I HA -0.292 3.871 4.170 -0.010 0.000 0.245 162 I C 2.503 178.646 176.117 0.043 0.000 1.100 162 I CA 1.198 62.383 61.300 -0.191 0.000 1.374 162 I CB -0.493 37.187 38.000 -0.533 0.000 1.057 162 I HN 0.026 nan 8.210 nan 0.000 0.413 163 Y N 2.153 122.517 120.300 0.107 0.000 2.139 163 Y HA -0.326 4.218 4.550 -0.011 0.000 0.282 163 Y C 2.543 178.531 175.900 0.147 0.000 1.179 163 Y CA 1.852 60.088 58.100 0.227 0.000 1.161 163 Y CB -0.082 38.485 38.460 0.178 0.000 0.970 163 Y HN 0.165 nan 8.280 nan 0.000 0.511 164 E N -1.090 119.181 120.200 0.119 0.000 2.152 164 E HA -0.114 4.230 4.350 -0.010 0.000 0.192 164 E C 2.177 178.665 176.600 -0.186 0.000 0.983 164 E CA 1.655 58.044 56.400 -0.019 0.000 0.818 164 E CB -0.475 29.232 29.700 0.012 0.000 0.758 164 E HN 0.681 nan 8.360 nan 0.000 0.467 165 T N -2.359 112.098 114.554 -0.162 0.000 3.057 165 T HA -0.008 4.336 4.350 -0.010 0.000 0.254 165 T C 1.745 176.366 174.700 -0.132 0.000 1.094 165 T CA -0.026 61.932 62.100 -0.236 0.000 1.088 165 T CB -0.371 68.470 68.868 -0.045 0.000 0.934 165 T HN -0.048 nan 8.240 nan 0.000 0.497 166 Y N 2.418 122.658 120.300 -0.100 0.000 2.315 166 Y HA 0.090 4.634 4.550 -0.010 0.000 0.288 166 Y C 2.312 177.990 175.900 -0.371 0.000 1.154 166 Y CA 0.454 58.501 58.100 -0.088 0.000 1.229 166 Y CB -0.346 38.056 38.460 -0.096 0.000 0.980 166 Y HN 0.237 nan 8.280 nan 0.000 0.540 167 K N -0.930 119.298 120.400 -0.286 0.000 2.360 167 K HA -0.178 4.136 4.320 -0.010 0.000 0.201 167 K C 1.462 177.800 176.600 -0.437 0.000 1.046 167 K CA 0.793 56.845 56.287 -0.391 0.000 0.945 167 K CB -0.210 32.102 32.500 -0.314 0.000 0.750 167 K HN 0.432 nan 8.250 nan 0.000 0.464 168 H N -0.906 117.887 119.070 -0.462 0.000 2.518 168 H HA -0.113 4.437 4.556 -0.010 0.000 0.292 168 H C 0.807 175.541 175.328 -0.989 0.000 1.068 168 H CA 1.123 56.746 56.048 -0.708 0.000 1.275 168 H CB 0.101 29.322 29.762 -0.902 0.000 1.375 168 H HN 0.221 nan 8.280 nan 0.000 0.563 169 F N -1.610 118.023 119.950 -0.528 0.000 2.746 169 F HA 0.359 4.879 4.527 -0.011 0.000 0.320 169 F C 2.117 177.144 175.800 -1.288 0.000 1.097 169 F CA 0.160 57.671 58.000 -0.815 0.000 1.195 169 F CB 0.169 38.578 39.000 -0.985 0.000 1.056 169 F HN -0.029 nan 8.300 nan 0.000 0.562 170 A N -0.544 121.668 122.820 -1.013 0.000 2.070 170 A HA -0.137 4.176 4.320 -0.010 0.000 0.220 170 A C 1.232 178.340 177.584 -0.794 0.000 1.159 170 A CA 1.360 52.771 52.037 -1.043 0.000 0.656 170 A CB -0.766 17.789 19.000 -0.742 0.000 0.800 170 A HN 0.454 nan 8.150 nan 0.000 0.453 171 H N -0.134 118.727 119.070 -0.349 0.000 2.467 171 H HA 0.250 4.800 4.556 -0.010 0.000 0.275 171 H C -0.586 174.618 175.328 -0.207 0.000 1.131 171 H CA -0.291 55.636 56.048 -0.202 0.000 0.989 171 H CB 0.253 29.922 29.762 -0.156 0.000 1.696 171 H HN 0.493 nan 8.280 nan 0.000 0.574 172 E N 1.314 121.365 120.200 -0.248 0.000 2.222 172 E HA 0.012 4.356 4.350 -0.010 0.000 0.272 172 E C 0.668 177.046 176.600 -0.370 0.000 0.982 172 E CA -0.340 55.841 56.400 -0.365 0.000 0.842 172 E CB 1.713 30.973 29.700 -0.733 0.000 1.144 172 E HN 0.342 nan 8.360 nan 0.000 0.397 173 D N 0.744 120.992 120.400 -0.253 0.000 2.182 173 D HA -0.254 4.380 4.640 -0.010 0.000 0.201 173 D C 1.474 177.707 176.300 -0.111 0.000 0.986 173 D CA 1.608 55.541 54.000 -0.112 0.000 0.847 173 D CB -0.560 40.237 40.800 -0.005 0.000 0.942 173 D HN 0.640 nan 8.370 nan 0.000 0.467 174 Y N -3.190 117.121 120.300 0.018 0.000 2.490 174 Y HA 0.244 4.789 4.550 -0.009 0.000 0.281 174 Y C 0.528 176.360 175.900 -0.113 0.000 1.174 174 Y CA -1.347 56.706 58.100 -0.079 0.000 1.295 174 Y CB -0.514 37.891 38.460 -0.092 0.000 1.062 174 Y HN -0.031 nan 8.280 nan 0.000 0.522 175 W N 2.888 123.938 121.300 -0.417 0.000 2.349 175 W HA 0.576 5.228 4.660 -0.013 0.000 0.309 175 W C -1.823 174.552 176.519 -0.239 0.000 1.083 175 W CA -1.505 55.647 57.345 -0.322 0.000 1.224 175 W CB 1.024 30.236 29.460 -0.412 0.000 1.256 175 W HN -0.123 nan 8.180 nan 0.000 0.461 176 I N 6.016 126.334 120.570 -0.420 0.000 2.437 176 I HA 0.048 4.212 4.170 -0.010 0.000 0.279 176 I C 0.166 176.189 176.117 -0.156 0.000 1.028 176 I CA -0.652 60.516 61.300 -0.220 0.000 1.142 176 I CB 1.026 38.879 38.000 -0.245 0.000 1.266 176 I HN 0.349 nan 8.210 nan 0.000 0.461 177 N N 6.296 125.010 118.700 0.022 0.000 2.412 177 N HA 0.180 4.914 4.740 -0.010 0.000 0.258 177 N C -0.960 174.591 175.510 0.068 0.000 1.236 177 N CA 0.509 53.637 53.050 0.129 0.000 0.882 177 N CB 0.566 39.166 38.487 0.188 0.000 1.066 177 N HN 0.333 nan 8.380 nan 0.000 0.465 178 I N 1.909 122.500 120.570 0.034 0.000 2.498 178 I HA 0.145 4.308 4.170 -0.010 0.000 0.290 178 I C -0.475 175.615 176.117 -0.044 0.000 1.032 178 I CA -0.778 60.526 61.300 0.007 0.000 1.073 178 I CB 1.615 39.623 38.000 0.013 0.000 1.251 178 I HN 0.536 nan 8.210 nan 0.000 0.426 179 D N 5.290 125.665 120.400 -0.042 0.000 2.344 179 D HA 0.292 4.926 4.640 -0.010 0.000 0.253 179 D C 0.590 176.826 176.300 -0.106 0.000 1.255 179 D CA 0.010 53.967 54.000 -0.073 0.000 0.894 179 D CB 1.225 41.991 40.800 -0.056 0.000 1.067 179 D HN 0.629 nan 8.370 nan 0.000 0.492 180 A N 3.020 125.748 122.820 -0.155 0.000 2.415 180 A HA 0.083 4.397 4.320 -0.010 0.000 0.248 180 A C 1.349 178.811 177.584 -0.205 0.000 1.299 180 A CA 0.018 51.969 52.037 -0.143 0.000 0.899 180 A CB -0.345 18.582 19.000 -0.120 0.000 0.997 180 A HN 0.542 nan 8.150 nan 0.000 0.506 181 T N -2.263 112.110 114.554 -0.302 0.000 3.324 181 T HA 0.319 4.663 4.350 -0.010 0.000 0.250 181 T C 0.613 175.237 174.700 -0.126 0.000 1.059 181 T CA -0.196 61.633 62.100 -0.453 0.000 0.951 181 T CB -0.173 68.346 68.868 -0.581 0.000 1.030 181 T HN 0.424 nan 8.240 nan 0.000 0.576 182 R N 0.450 120.913 120.500 -0.060 0.000 2.923 182 R HA 0.537 4.870 4.340 -0.010 0.000 0.252 182 R C -0.202 176.103 176.300 0.009 0.000 1.130 182 R CA -1.115 54.974 56.100 -0.018 0.000 1.043 182 R CB 1.322 31.601 30.300 -0.035 0.000 1.205 182 R HN 0.121 nan 8.270 nan 0.000 0.495 183 K N 1.147 121.551 120.400 0.007 0.000 2.469 183 K HA -0.025 4.289 4.320 -0.010 0.000 0.274 183 K C 1.108 177.707 176.600 -0.001 0.000 0.983 183 K CA 0.117 56.408 56.287 0.007 0.000 0.974 183 K CB 0.446 32.948 32.500 0.002 0.000 0.913 183 K HN 0.501 nan 8.250 nan 0.000 0.493 184 I N 2.619 123.186 120.570 -0.005 0.000 2.194 184 I HA -0.349 3.815 4.170 -0.010 0.000 0.246 184 I C 2.037 178.154 176.117 -0.000 0.000 1.093 184 I CA 2.024 63.315 61.300 -0.016 0.000 1.355 184 I CB -0.398 37.582 38.000 -0.034 0.000 1.046 184 I HN 0.755 nan 8.210 nan 0.000 0.413 185 E N 0.344 120.549 120.200 0.008 0.000 2.299 185 E HA -0.142 4.202 4.350 -0.010 0.000 0.193 185 E C 1.406 178.020 176.600 0.022 0.000 0.998 185 E CA 0.735 57.160 56.400 0.042 0.000 0.851 185 E CB -0.223 29.498 29.700 0.035 0.000 0.795 185 E HN 0.349 nan 8.360 nan 0.000 0.492 186 D N 1.387 121.785 120.400 -0.002 0.000 2.097 186 D HA -0.137 4.496 4.640 -0.010 0.000 0.195 186 D C 1.967 178.246 176.300 -0.035 0.000 0.989 186 D CA 1.190 55.178 54.000 -0.021 0.000 0.827 186 D CB -0.181 40.606 40.800 -0.022 0.000 0.966 186 D HN 0.302 nan 8.370 nan 0.000 0.456 187 I N 0.324 120.878 120.570 -0.026 0.000 2.113 187 I HA -0.299 3.865 4.170 -0.010 0.000 0.238 187 I C 2.447 178.532 176.117 -0.054 0.000 1.070 187 I CA 1.210 62.484 61.300 -0.042 0.000 1.332 187 I CB -0.392 37.585 38.000 -0.037 0.000 1.044 187 I HN 0.049 nan 8.210 nan 0.000 0.402 188 H N 1.787 120.784 119.070 -0.122 0.000 2.321 188 H HA -0.216 4.334 4.556 -0.011 0.000 0.295 188 H C 2.050 177.269 175.328 -0.182 0.000 1.102 188 H CA 2.224 58.179 56.048 -0.154 0.000 1.266 188 H CB -0.221 29.462 29.762 -0.132 0.000 1.363 188 H HN 0.250 nan 8.280 nan 0.000 0.492 189 N N 0.568 119.099 118.700 -0.281 0.000 2.043 189 N HA -0.146 4.587 4.740 -0.010 0.000 0.193 189 N C 1.538 176.875 175.510 -0.288 0.000 1.037 189 N CA 1.473 54.329 53.050 -0.324 0.000 0.851 189 N CB -0.584 37.810 38.487 -0.154 0.000 1.027 189 N HN 0.488 nan 8.380 nan 0.000 0.422 190 D N 0.763 121.048 120.400 -0.191 0.000 2.190 190 D HA -0.119 4.515 4.640 -0.010 0.000 0.200 190 D C 2.065 178.243 176.300 -0.202 0.000 0.992 190 D CA 0.579 54.491 54.000 -0.146 0.000 0.854 190 D CB -0.224 40.520 40.800 -0.093 0.000 0.936 190 D HN 0.342 nan 8.370 nan 0.000 0.462 191 I N 0.032 120.399 120.570 -0.339 0.000 2.193 191 I HA -0.207 3.957 4.170 -0.010 0.000 0.240 191 I C 2.423 178.289 176.117 -0.417 0.000 1.084 191 I CA 0.425 61.399 61.300 -0.545 0.000 1.365 191 I CB -0.116 37.513 38.000 -0.617 0.000 1.064 191 I HN -0.131 nan 8.210 nan 0.000 0.410 192 V N 1.033 120.628 119.914 -0.530 0.000 2.252 192 V HA -0.389 3.725 4.120 -0.010 0.000 0.249 192 V C 2.521 178.460 176.094 -0.258 0.000 1.056 192 V CA 2.091 64.059 62.300 -0.554 0.000 1.022 192 V CB -0.830 30.476 31.823 -0.862 0.000 0.641 192 V HN 0.411 nan 8.190 nan 0.000 0.445 193 K N -0.257 120.023 120.400 -0.201 0.000 2.015 193 K HA -0.331 3.983 4.320 -0.010 0.000 0.216 193 K C 2.231 178.823 176.600 -0.013 0.000 1.052 193 K CA 2.508 58.743 56.287 -0.085 0.000 0.937 193 K CB -0.190 32.267 32.500 -0.072 0.000 0.719 193 K HN 0.455 nan 8.250 nan 0.000 0.446 194 E N -0.092 120.126 120.200 0.030 0.000 2.106 194 E HA -0.109 4.234 4.350 -0.010 0.000 0.192 194 E C 1.801 178.499 176.600 0.163 0.000 0.984 194 E CA 0.856 57.331 56.400 0.124 0.000 0.806 194 E CB 0.121 29.975 29.700 0.257 0.000 0.750 194 E HN 0.127 nan 8.360 nan 0.000 0.458 195 V N 0.031 120.056 119.914 0.185 0.000 2.490 195 V HA -0.253 3.861 4.120 -0.010 0.000 0.250 195 V C 2.218 178.432 176.094 0.201 0.000 1.061 195 V CA 2.075 64.516 62.300 0.234 0.000 1.064 195 V CB -0.629 31.325 31.823 0.218 0.000 0.670 195 V HN 0.346 nan 8.190 nan 0.000 0.461 196 T N -0.410 114.215 114.554 0.118 0.000 2.788 196 T HA -0.164 4.180 4.350 -0.010 0.000 0.268 196 T C 1.349 176.111 174.700 0.103 0.000 1.044 196 T CA 1.112 63.282 62.100 0.117 0.000 1.139 196 T CB -0.234 68.672 68.868 0.063 0.000 0.867 196 T HN 0.469 nan 8.240 nan 0.000 0.454 197 K N 1.302 121.749 120.400 0.078 0.000 3.025 197 K HA 0.205 4.519 4.320 -0.010 0.000 0.260 197 K C -0.411 176.222 176.600 0.056 0.000 1.023 197 K CA 0.221 56.541 56.287 0.056 0.000 1.194 197 K CB -0.335 32.186 32.500 0.035 0.000 1.094 197 K HN 0.416 nan 8.250 nan 0.000 0.460 198 I N 1.604 122.227 120.570 0.089 0.000 2.382 198 I HA 0.149 4.313 4.170 -0.010 0.000 0.285 198 I C -0.292 175.871 176.117 0.076 0.000 1.007 198 I CA -1.003 60.337 61.300 0.065 0.000 1.142 198 I CB 1.335 39.374 38.000 0.066 0.000 1.289 198 I HN -0.026 nan 8.210 nan 0.000 0.453 199 K N 4.544 124.965 120.400 0.034 0.000 2.401 199 K HA 0.191 4.505 4.320 -0.010 0.000 0.278 199 K C 0.316 176.926 176.600 0.016 0.000 1.018 199 K CA -0.180 56.125 56.287 0.030 0.000 0.981 199 K CB 1.390 33.901 32.500 0.019 0.000 0.933 199 K HN 0.419 nan 8.250 nan 0.000 0.477 200 V N 2.715 122.655 119.914 0.043 0.000 3.043 200 V HA -0.028 4.086 4.120 -0.010 0.000 0.357 200 V C 0.196 176.293 176.094 0.005 0.000 1.372 200 V CA -0.182 62.144 62.300 0.043 0.000 1.214 200 V CB -0.853 31.071 31.823 0.169 0.000 1.224 200 V HN 0.762 nan 8.190 nan 0.000 0.507 201 E N 1.107 121.296 120.200 -0.019 0.000 2.259 201 E HA 0.353 4.697 4.350 -0.010 0.000 0.281 201 E C -2.544 174.018 176.600 -0.064 0.000 1.027 201 E CA -2.121 54.262 56.400 -0.028 0.000 0.838 201 E CB 0.750 30.441 29.700 -0.016 0.000 1.066 201 E HN 0.094 nan 8.360 nan 0.000 0.401 202 P HA -0.208 nan 4.420 nan 0.000 0.269 202 P C -0.820 176.413 177.300 -0.112 0.000 1.153 202 P CA 1.127 64.167 63.100 -0.101 0.000 0.754 202 P CB 0.224 31.883 31.700 -0.068 0.000 0.758 203 E N -0.267 119.832 120.200 -0.167 0.000 2.447 203 E HA 0.485 4.829 4.350 -0.010 0.000 0.279 203 E C -1.078 175.398 176.600 -0.207 0.000 1.053 203 E CA -1.117 55.189 56.400 -0.157 0.000 0.840 203 E CB 1.153 30.754 29.700 -0.164 0.000 1.409 203 E HN 0.238 nan 8.360 nan 0.000 0.461 204 E N 0.150 120.270 120.200 -0.133 0.000 2.349 204 E HA 0.296 4.639 4.350 -0.010 0.000 0.262 204 E C -0.997 175.503 176.600 -0.166 0.000 1.088 204 E CA -0.538 55.810 56.400 -0.087 0.000 0.899 204 E CB 0.675 30.395 29.700 0.033 0.000 1.044 204 E HN 0.199 nan 8.360 nan 0.000 0.420 205 F N 1.792 121.685 119.950 -0.095 0.000 2.459 205 F HA 0.122 4.644 4.527 -0.008 0.000 0.346 205 F C 0.820 176.373 175.800 -0.412 0.000 1.128 205 F CA 0.166 57.992 58.000 -0.289 0.000 1.268 205 F CB 0.523 39.317 39.000 -0.344 0.000 1.161 205 F HN 0.283 nan 8.300 nan 0.000 0.583 206 N N 1.869 120.342 118.700 -0.377 0.000 2.335 206 N HA 0.488 5.222 4.740 -0.010 0.000 0.304 206 N C -1.424 173.646 175.510 -0.733 0.000 1.135 206 N CA -0.530 52.296 53.050 -0.373 0.000 0.817 206 N CB 1.758 40.158 38.487 -0.145 0.000 1.294 206 N HN 0.253 nan 8.380 nan 0.000 0.497 207 F N 0.291 120.255 119.950 0.023 0.000 2.551 207 F HA 0.472 4.991 4.527 -0.012 0.000 0.316 207 F C 0.517 176.249 175.800 -0.114 0.000 1.089 207 F CA -0.988 56.986 58.000 -0.044 0.000 0.915 207 F CB 1.224 40.215 39.000 -0.014 0.000 1.186 207 F HN 0.048 nan 8.300 nan 0.000 0.456 208 L N 1.385 122.527 121.223 -0.134 0.000 2.514 208 L HA -0.069 4.265 4.340 -0.010 0.000 0.280 208 L C -0.544 176.225 176.870 -0.169 0.000 1.223 208 L CA 0.534 55.096 54.840 -0.462 0.000 0.864 208 L CB 0.356 41.621 42.059 -1.324 0.000 1.118 208 L HN 0.734 nan 8.230 nan 0.000 0.494 209 W N 2.096 123.462 121.300 0.110 0.000 2.159 209 W HA 0.226 4.877 4.660 -0.015 0.000 0.375 209 W C 1.010 177.612 176.519 0.138 0.000 0.794 209 W CA -0.444 56.971 57.345 0.117 0.000 2.716 209 W CB 0.309 29.843 29.460 0.122 0.000 1.583 209 W HN 0.563 nan 8.180 nan 0.000 0.702 210 S N 0.000 115.854 115.700 0.257 0.000 2.498 210 S HA 0.000 4.464 4.470 -0.010 0.000 0.327 210 S CA 0.000 58.330 58.200 0.216 0.000 1.107 210 S CB 0.000 63.301 63.200 0.169 0.000 0.593 210 S HN 0.000 nan 8.310 nan 0.000 0.517