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 1ukr_1_D DATA FIRST_RESID 3 DATA SEQUENCE GINYVQNYNG NLGDFTYDES AGTFSMYWED GVSSDFVVGL GWTTGSSNAI DATA SEQUENCE TYSAEYSASG SASYLAVYGW VNYPQAEYYI VEDYGDYNPc SSATSLGTVY DATA SEQUENCE SDGSTYQVcT DTRTNEPSIT GTSTFTQYFS VRESTRTSGT VTVANHFNFW DATA SEQUENCE AHHGFGNSDF NYQVVAVEAW SGAGSASVTI S 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 3 G C 0.000 175.122 174.900 0.370 0.000 0.946 3 G CA 0.000 45.310 45.100 0.351 0.000 0.502 4 I N 2.218 122.881 120.570 0.154 0.000 2.741 4 I HA 0.031 4.201 4.170 0.001 0.000 0.288 4 I C 0.695 176.794 176.117 -0.030 0.000 1.192 4 I CA 0.344 61.561 61.300 -0.139 0.000 1.426 4 I CB 0.482 38.405 38.000 -0.128 0.000 1.367 4 I HN 0.664 nan 8.210 nan 0.000 0.563 5 N N 5.591 124.264 118.700 -0.044 0.000 2.167 5 N HA 0.004 4.745 4.740 0.001 0.000 0.234 5 N C -0.790 174.765 175.510 0.075 0.000 1.312 5 N CA -0.340 52.742 53.050 0.054 0.000 0.861 5 N CB 0.228 38.796 38.487 0.136 0.000 1.217 5 N HN 0.490 nan 8.380 nan 0.000 0.504 6 Y N 0.329 120.535 120.300 -0.155 0.000 2.470 6 Y HA 0.631 5.181 4.550 0.001 0.000 0.341 6 Y C -1.741 174.012 175.900 -0.245 0.000 1.021 6 Y CA -1.064 56.937 58.100 -0.166 0.000 1.025 6 Y CB 1.998 40.383 38.460 -0.125 0.000 1.266 6 Y HN -0.147 nan 8.280 nan 0.000 0.448 7 V N 6.069 125.346 119.914 -1.063 0.000 2.409 7 V HA 0.335 4.455 4.120 0.001 0.000 0.291 7 V C -0.724 174.665 176.094 -1.175 0.000 1.020 7 V CA -0.730 61.022 62.300 -0.913 0.000 0.848 7 V CB 1.418 32.768 31.823 -0.789 0.000 0.990 7 V HN 0.712 nan 8.190 nan 0.000 0.430 8 Q N 4.466 123.784 119.800 -0.802 0.000 2.296 8 Q HA 0.380 4.721 4.340 0.001 0.000 0.257 8 Q C -0.594 175.161 176.000 -0.409 0.000 0.942 8 Q CA 0.289 55.764 55.803 -0.546 0.000 0.939 8 Q CB 0.858 29.451 28.738 -0.242 0.000 1.198 8 Q HN 0.700 nan 8.270 nan 0.000 0.429 9 N N 4.451 122.991 118.700 -0.266 0.000 2.640 9 N HA 0.117 4.857 4.740 0.001 0.000 0.262 9 N C -2.289 173.201 175.510 -0.032 0.000 1.174 9 N CA -0.336 52.602 53.050 -0.187 0.000 0.791 9 N CB 0.462 38.917 38.487 -0.054 0.000 1.279 9 N HN 0.650 nan 8.380 nan 0.000 0.535 10 Y N 4.062 124.289 120.300 -0.122 0.000 2.388 10 Y HA 0.336 4.886 4.550 0.001 0.000 0.328 10 Y C 0.070 175.968 175.900 -0.004 0.000 0.963 10 Y CA -0.387 57.692 58.100 -0.034 0.000 1.240 10 Y CB 0.351 38.814 38.460 0.006 0.000 1.118 10 Y HN 0.436 nan 8.280 nan 0.000 0.484 11 N N 2.878 121.373 118.700 -0.340 0.000 2.735 11 N HA -0.198 4.542 4.740 0.001 0.000 0.248 11 N C 1.194 176.633 175.510 -0.117 0.000 1.083 11 N CA 1.073 53.982 53.050 -0.235 0.000 0.703 11 N CB -1.162 37.164 38.487 -0.269 0.000 1.005 11 N HN 0.990 nan 8.380 nan 0.000 0.550 12 G N 1.285 110.007 108.800 -0.130 0.000 2.479 12 G HA2 -0.322 3.638 3.960 0.001 0.000 0.220 12 G HA3 -0.322 3.638 3.960 0.001 0.000 0.220 12 G C 1.427 176.279 174.900 -0.080 0.000 1.115 12 G CA 0.999 46.000 45.100 -0.165 0.000 0.757 12 G HN 0.743 nan 8.290 nan 0.000 0.560 13 N N 0.900 119.575 118.700 -0.041 0.000 2.364 13 N HA -0.084 4.657 4.740 0.001 0.000 0.183 13 N C 1.938 177.437 175.510 -0.018 0.000 1.022 13 N CA 0.724 53.766 53.050 -0.013 0.000 0.883 13 N CB -0.376 38.101 38.487 -0.016 0.000 0.965 13 N HN 0.384 nan 8.380 nan 0.000 0.438 14 L N -0.237 120.959 121.223 -0.044 0.000 2.478 14 L HA 0.191 4.532 4.340 0.001 0.000 0.223 14 L C 1.467 178.331 176.870 -0.010 0.000 1.140 14 L CA 0.426 55.266 54.840 -0.000 0.000 0.842 14 L CB -0.317 41.780 42.059 0.062 0.000 0.953 14 L HN 0.276 nan 8.230 nan 0.000 0.452 15 G N -1.332 107.414 108.800 -0.089 0.000 2.947 15 G HA2 0.265 4.226 3.960 0.001 0.000 0.293 15 G HA3 0.265 4.226 3.960 0.001 0.000 0.293 15 G C -1.856 173.079 174.900 0.058 0.000 1.243 15 G CA -0.241 44.853 45.100 -0.009 0.000 0.802 15 G HN -0.079 nan 8.290 nan 0.000 0.560 16 D N -0.488 120.010 120.400 0.163 0.000 2.461 16 D HA 0.469 5.109 4.640 0.001 0.000 0.240 16 D C -1.486 175.007 176.300 0.322 0.000 1.094 16 D CA -0.598 53.530 54.000 0.214 0.000 0.868 16 D CB 0.724 41.655 40.800 0.217 0.000 1.062 16 D HN 0.080 nan 8.370 nan 0.000 0.530 17 F N 3.367 123.367 119.950 0.085 0.000 2.391 17 F HA 0.519 5.046 4.527 0.001 0.000 0.359 17 F C -0.603 175.303 175.800 0.177 0.000 1.122 17 F CA -0.509 57.567 58.000 0.126 0.000 1.120 17 F CB 1.115 40.146 39.000 0.052 0.000 1.142 17 F HN 0.086 nan 8.300 nan 0.000 0.483 18 T N 7.068 121.605 114.554 -0.028 0.000 2.887 18 T HA 0.646 4.996 4.350 0.001 0.000 0.288 18 T C -1.515 173.064 174.700 -0.202 0.000 1.021 18 T CA -0.365 61.611 62.100 -0.207 0.000 1.000 18 T CB 1.599 70.462 68.868 -0.009 0.000 1.034 18 T HN 0.495 nan 8.240 nan 0.000 0.467 19 Y N -0.645 119.460 120.300 -0.323 0.000 2.656 19 Y HA 0.774 5.324 4.550 0.001 0.000 0.334 19 Y C -1.800 174.041 175.900 -0.100 0.000 1.179 19 Y CA -1.432 56.567 58.100 -0.169 0.000 1.050 19 Y CB 1.441 39.723 38.460 -0.296 0.000 1.308 19 Y HN 0.472 nan 8.280 nan 0.000 0.456 20 D N 0.983 121.463 120.400 0.135 0.000 2.478 20 D HA 0.249 4.889 4.640 0.001 0.000 0.240 20 D C -0.426 175.960 176.300 0.143 0.000 1.364 20 D CA -0.402 53.640 54.000 0.070 0.000 0.987 20 D CB 1.642 42.456 40.800 0.024 0.000 1.328 20 D HN 0.743 nan 8.370 nan 0.000 0.584 21 E N 0.643 120.938 120.200 0.157 0.000 2.204 21 E HA -0.062 4.288 4.350 0.001 0.000 0.194 21 E C 1.600 178.246 176.600 0.077 0.000 0.989 21 E CA 0.947 57.408 56.400 0.102 0.000 0.824 21 E CB 0.220 29.962 29.700 0.069 0.000 0.756 21 E HN 0.290 nan 8.360 nan 0.000 0.477 22 S N 0.365 116.107 115.700 0.069 0.000 2.387 22 S HA -0.035 4.435 4.470 0.001 0.000 0.226 22 S C 2.018 176.659 174.600 0.068 0.000 1.026 22 S CA 0.873 59.111 58.200 0.062 0.000 0.972 22 S CB -0.072 63.155 63.200 0.046 0.000 0.814 22 S HN 0.406 nan 8.310 nan 0.000 0.477 23 A N 0.473 123.334 122.820 0.069 0.000 2.123 23 A HA 0.462 4.783 4.320 0.001 0.000 0.214 23 A C 1.637 179.277 177.584 0.093 0.000 1.152 23 A CA 0.820 52.900 52.037 0.072 0.000 0.728 23 A CB -0.824 18.212 19.000 0.061 0.000 0.814 23 A HN 0.929 nan 8.150 nan 0.000 0.464 24 G N -0.089 108.776 108.800 0.109 0.000 2.198 24 G HA2 -0.182 3.778 3.960 0.001 0.000 0.257 24 G HA3 -0.182 3.778 3.960 0.001 0.000 0.257 24 G C 0.279 175.277 174.900 0.164 0.000 1.042 24 G CA 0.857 46.036 45.100 0.132 0.000 0.791 24 G HN 1.522 nan 8.290 nan 0.000 0.502 25 T N -1.901 112.758 114.554 0.175 0.000 2.908 25 T HA 0.891 5.241 4.350 0.001 0.000 0.290 25 T C -0.455 174.423 174.700 0.297 0.000 1.034 25 T CA -0.383 61.813 62.100 0.161 0.000 1.010 25 T CB 2.815 71.738 68.868 0.092 0.000 1.068 25 T HN 1.639 nan 8.240 nan 0.000 0.481 26 F N -1.241 118.803 119.950 0.157 0.000 2.713 26 F HA 0.823 5.351 4.527 0.000 0.000 0.311 26 F C -1.115 174.814 175.800 0.215 0.000 1.141 26 F CA -1.064 57.060 58.000 0.207 0.000 0.939 26 F CB 1.166 40.373 39.000 0.345 0.000 1.325 26 F HN 0.905 nan 8.300 nan 0.000 0.453 27 S N 1.831 117.800 115.700 0.449 0.000 2.579 27 S HA 0.831 5.301 4.470 0.001 0.000 0.272 27 S C -1.427 173.434 174.600 0.436 0.000 1.141 27 S CA -0.681 57.681 58.200 0.270 0.000 0.843 27 S CB 2.108 65.397 63.200 0.148 0.000 1.122 27 S HN 1.124 nan 8.310 nan 0.000 0.468 28 M N 2.001 121.722 119.600 0.201 0.000 2.224 28 M HA 0.581 5.061 4.480 0.001 0.000 0.281 28 M C -2.620 173.706 176.300 0.042 0.000 1.025 28 M CA -0.465 54.987 55.300 0.254 0.000 0.954 28 M CB 1.135 33.927 32.600 0.319 0.000 1.639 28 M HN 0.751 nan 8.290 nan 0.000 0.461 29 Y N 4.189 124.690 120.300 0.335 0.000 2.335 29 Y HA 0.562 5.112 4.550 0.001 0.000 0.338 29 Y C -0.637 175.454 175.900 0.318 0.000 0.977 29 Y CA 0.037 58.278 58.100 0.235 0.000 1.114 29 Y CB 1.160 39.680 38.460 0.101 0.000 1.182 29 Y HN 0.819 nan 8.280 nan 0.000 0.463 30 W N 1.937 123.317 121.300 0.134 0.000 1.232 30 W HA 0.563 5.223 4.660 0.001 0.000 0.294 30 W C -0.140 176.443 176.519 0.106 0.000 0.854 30 W CA -0.730 56.680 57.345 0.108 0.000 2.354 30 W CB -0.320 29.238 29.460 0.163 0.000 1.496 30 W HN 0.443 nan 8.180 nan 0.000 0.511 31 E N 0.775 120.951 120.200 -0.040 0.000 2.333 31 E HA -0.174 4.176 4.350 0.001 0.000 0.198 31 E C 1.124 177.702 176.600 -0.037 0.000 1.007 31 E CA 1.487 57.820 56.400 -0.112 0.000 0.845 31 E CB 0.168 29.833 29.700 -0.058 0.000 0.766 31 E HN 0.302 nan 8.360 nan 0.000 0.507 32 D N -0.367 120.054 120.400 0.035 0.000 2.349 32 D HA 0.092 4.732 4.640 0.001 0.000 0.215 32 D C 0.751 177.096 176.300 0.075 0.000 1.016 32 D CA 0.846 54.874 54.000 0.045 0.000 0.870 32 D CB 0.608 41.441 40.800 0.056 0.000 0.917 32 D HN 0.203 nan 8.370 nan 0.000 0.524 33 G N -0.366 108.509 108.800 0.125 0.000 2.662 33 G HA2 -0.047 3.914 3.960 0.001 0.000 0.686 33 G HA3 -0.047 3.914 3.960 0.001 0.000 0.686 33 G C -1.001 174.049 174.900 0.250 0.000 1.271 33 G CA -0.661 44.548 45.100 0.182 0.000 0.816 33 G HN 0.116 nan 8.290 nan 0.000 0.608 34 V N 0.037 120.112 119.914 0.268 0.000 3.049 34 V HA 0.813 4.933 4.120 0.001 0.000 0.309 34 V C 0.650 176.835 176.094 0.151 0.000 1.148 34 V CA 0.199 62.638 62.300 0.232 0.000 0.990 34 V CB 2.345 34.361 31.823 0.321 0.000 1.039 34 V HN 1.956 nan 8.190 nan 0.000 0.430 35 S N 0.076 115.851 115.700 0.125 0.000 3.031 35 S HA 0.442 4.912 4.470 0.001 0.000 0.253 35 S C -0.124 174.543 174.600 0.111 0.000 0.996 35 S CA -0.139 58.123 58.200 0.104 0.000 1.098 35 S CB 0.617 63.865 63.200 0.080 0.000 1.042 35 S HN 0.741 nan 8.310 nan 0.000 0.593 36 S N 0.736 116.513 115.700 0.127 0.000 2.607 36 S HA 0.535 5.005 4.470 0.001 0.000 0.273 36 S C -2.062 172.626 174.600 0.147 0.000 1.148 36 S CA -0.441 57.832 58.200 0.121 0.000 0.833 36 S CB 1.783 65.034 63.200 0.083 0.000 1.130 36 S HN 0.277 nan 8.310 nan 0.000 0.470 37 D N 1.465 121.951 120.400 0.144 0.000 2.390 37 D HA 0.469 5.110 4.640 0.001 0.000 0.249 37 D C -0.537 175.862 176.300 0.165 0.000 1.144 37 D CA 0.233 54.322 54.000 0.149 0.000 0.880 37 D CB 0.210 41.111 40.800 0.169 0.000 1.182 37 D HN 0.359 nan 8.370 nan 0.000 0.451 38 F N 1.429 121.410 119.950 0.051 0.000 2.577 38 F HA 0.736 5.263 4.527 0.001 0.000 0.318 38 F C -1.537 174.267 175.800 0.007 0.000 1.065 38 F CA -1.238 56.757 58.000 -0.008 0.000 0.929 38 F CB 1.156 40.066 39.000 -0.151 0.000 1.237 38 F HN 0.025 nan 8.300 nan 0.000 0.468 39 V N 3.521 123.595 119.914 0.268 0.000 2.524 39 V HA 0.659 4.779 4.120 0.001 0.000 0.297 39 V C -0.706 175.363 176.094 -0.042 0.000 1.035 39 V CA -0.605 61.716 62.300 0.035 0.000 0.867 39 V CB 1.332 33.070 31.823 -0.141 0.000 1.004 39 V HN 1.010 nan 8.190 nan 0.000 0.426 40 V N 1.625 121.428 119.914 -0.186 0.000 2.914 40 V HA 1.164 5.284 4.120 0.001 0.000 0.314 40 V C 0.105 175.769 176.094 -0.715 0.000 1.084 40 V CA 0.040 61.930 62.300 -0.683 0.000 0.963 40 V CB 1.600 32.592 31.823 -1.385 0.000 1.025 40 V HN 1.357 nan 8.190 nan 0.000 0.432 41 G N 1.445 109.700 108.800 -0.907 0.000 2.317 41 G HA2 0.485 4.446 3.960 0.001 0.000 0.293 41 G HA3 0.485 4.446 3.960 0.001 0.000 0.293 41 G C -2.143 172.345 174.900 -0.686 0.000 1.287 41 G CA -0.733 43.692 45.100 -1.125 0.000 0.850 41 G HN 0.953 nan 8.290 nan 0.000 0.515 42 L N -0.103 120.853 121.223 -0.446 0.000 2.370 42 L HA 0.890 5.231 4.340 0.001 0.000 0.266 42 L C 0.758 177.433 176.870 -0.326 0.000 1.002 42 L CA -0.075 54.595 54.840 -0.284 0.000 0.818 42 L CB 2.045 44.052 42.059 -0.086 0.000 1.325 42 L HN 1.370 nan 8.230 nan 0.000 0.418 43 G N 0.203 108.704 108.800 -0.498 0.000 2.485 43 G HA2 0.281 4.241 3.960 0.001 0.000 0.182 43 G HA3 0.281 4.241 3.960 0.001 0.000 0.182 43 G C -2.427 171.905 174.900 -0.946 0.000 1.172 43 G CA -0.483 44.025 45.100 -0.988 0.000 0.996 43 G HN 0.415 nan 8.290 nan 0.000 0.496 44 W N 1.051 122.494 121.300 0.238 0.000 2.915 44 W HA 0.415 5.075 4.660 0.000 0.000 0.337 44 W C 1.191 177.784 176.519 0.124 0.000 1.102 44 W CA 0.105 57.556 57.345 0.178 0.000 1.224 44 W CB 1.550 31.081 29.460 0.119 0.000 1.416 44 W HN 0.783 nan 8.180 nan 0.000 0.503 45 T N -1.883 112.821 114.554 0.251 0.000 2.915 45 T HA -0.055 4.296 4.350 0.001 0.000 0.269 45 T C 0.650 175.418 174.700 0.114 0.000 1.071 45 T CA 1.191 63.327 62.100 0.059 0.000 1.132 45 T CB -0.127 68.791 68.868 0.084 0.000 0.878 45 T HN 0.230 nan 8.240 nan 0.000 0.479 46 T N 1.554 116.228 114.554 0.200 0.000 2.840 46 T HA 0.629 4.979 4.350 0.001 0.000 0.287 46 T C 0.440 175.256 174.700 0.194 0.000 0.991 46 T CA -0.696 61.516 62.100 0.185 0.000 0.964 46 T CB 1.605 70.567 68.868 0.156 0.000 0.954 46 T HN 0.407 nan 8.240 nan 0.000 0.438 47 G N 1.924 110.830 108.800 0.176 0.000 2.634 47 G HA2 0.566 4.527 3.960 0.001 0.000 0.255 47 G HA3 0.566 4.527 3.960 0.001 0.000 0.255 47 G C -0.127 174.623 174.900 -0.250 0.000 1.205 47 G CA -0.264 44.842 45.100 0.010 0.000 0.884 47 G HN 0.976 nan 8.290 nan 0.000 0.549 48 S N -2.441 113.037 115.700 -0.371 0.000 2.672 48 S HA 0.497 4.967 4.470 0.001 0.000 0.271 48 S C 0.506 174.924 174.600 -0.303 0.000 1.171 48 S CA 0.253 58.248 58.200 -0.341 0.000 0.817 48 S CB 1.195 64.278 63.200 -0.195 0.000 1.150 48 S HN 1.281 nan 8.310 nan 0.000 0.478 49 S N -0.301 115.288 115.700 -0.185 0.000 2.634 49 S HA 0.240 4.710 4.470 0.001 0.000 0.221 49 S C 0.155 174.574 174.600 -0.301 0.000 0.952 49 S CA -0.588 57.436 58.200 -0.293 0.000 0.930 49 S CB -1.280 61.880 63.200 -0.068 0.000 0.780 49 S HN 0.658 nan 8.310 nan 0.000 0.498 50 N N 1.998 120.540 118.700 -0.264 0.000 2.441 50 N HA 0.400 5.140 4.740 0.001 0.000 0.251 50 N C 0.121 175.482 175.510 -0.249 0.000 1.242 50 N CA -0.038 52.870 53.050 -0.236 0.000 0.898 50 N CB 0.378 38.715 38.487 -0.251 0.000 1.100 50 N HN 0.439 nan 8.380 nan 0.000 0.443 51 A N 1.988 124.701 122.820 -0.178 0.000 2.462 51 A HA 0.265 4.585 4.320 0.001 0.000 0.243 51 A C 0.010 177.540 177.584 -0.090 0.000 1.076 51 A CA 0.098 52.059 52.037 -0.127 0.000 0.773 51 A CB -0.034 18.919 19.000 -0.079 0.000 1.010 51 A HN 0.605 nan 8.150 nan 0.000 0.493 52 I N 1.429 121.991 120.570 -0.015 0.000 2.433 52 I HA 0.318 4.489 4.170 0.001 0.000 0.292 52 I C -0.185 176.046 176.117 0.190 0.000 1.001 52 I CA -0.136 61.225 61.300 0.101 0.000 1.119 52 I CB 2.372 40.470 38.000 0.164 0.000 1.289 52 I HN 0.572 nan 8.210 nan 0.000 0.438 53 T N 5.725 120.400 114.554 0.201 0.000 2.797 53 T HA 0.601 4.951 4.350 0.001 0.000 0.279 53 T C -1.010 173.836 174.700 0.243 0.000 0.991 53 T CA -0.446 61.753 62.100 0.166 0.000 0.979 53 T CB 0.977 69.889 68.868 0.074 0.000 0.943 53 T HN 0.476 nan 8.240 nan 0.000 0.444 54 Y N -0.165 120.189 120.300 0.091 0.000 2.644 54 Y HA 0.850 5.400 4.550 0.001 0.000 0.338 54 Y C -0.724 175.213 175.900 0.061 0.000 1.119 54 Y CA -1.363 56.791 58.100 0.091 0.000 1.060 54 Y CB 1.443 39.968 38.460 0.110 0.000 1.294 54 Y HN 0.521 nan 8.280 nan 0.000 0.472 55 S N 1.063 116.784 115.700 0.035 0.000 2.575 55 S HA 0.911 5.381 4.470 0.001 0.000 0.278 55 S C -1.485 173.182 174.600 0.111 0.000 1.139 55 S CA 0.109 58.288 58.200 -0.035 0.000 0.954 55 S CB 0.924 64.107 63.200 -0.027 0.000 1.054 55 S HN 1.490 nan 8.310 nan 0.000 0.483 56 A N 3.261 126.157 122.820 0.127 0.000 2.587 56 A HA 0.829 5.149 4.320 0.001 0.000 0.293 56 A C -1.576 176.084 177.584 0.126 0.000 1.087 56 A CA -0.665 51.454 52.037 0.137 0.000 0.692 56 A CB 1.459 20.583 19.000 0.206 0.000 1.291 56 A HN 0.612 nan 8.150 nan 0.000 0.407 57 E N 0.726 120.995 120.200 0.115 0.000 2.133 57 E HA 0.466 4.816 4.350 0.001 0.000 0.274 57 E C -2.051 174.666 176.600 0.196 0.000 0.930 57 E CA -0.037 56.432 56.400 0.115 0.000 0.770 57 E CB 1.749 31.490 29.700 0.069 0.000 1.104 57 E HN 0.540 nan 8.360 nan 0.000 0.403 58 Y N 1.203 121.533 120.300 0.051 0.000 2.396 58 Y HA 0.336 4.886 4.550 0.000 0.000 0.332 58 Y C -1.234 174.691 175.900 0.042 0.000 1.034 58 Y CA -0.663 57.484 58.100 0.078 0.000 1.057 58 Y CB 1.809 40.349 38.460 0.134 0.000 1.220 58 Y HN 0.296 nan 8.280 nan 0.000 0.440 59 S N 4.656 120.088 115.700 -0.447 0.000 2.789 59 S HA 0.796 5.266 4.470 0.001 0.000 0.286 59 S C -0.641 173.604 174.600 -0.591 0.000 1.153 59 S CA 0.266 58.208 58.200 -0.429 0.000 1.084 59 S CB 0.362 63.405 63.200 -0.261 0.000 1.036 59 S HN 1.129 nan 8.310 nan 0.000 0.484 60 A N 3.417 125.912 122.820 -0.542 0.000 2.579 60 A HA 0.482 4.803 4.320 0.001 0.000 0.254 60 A C 0.143 177.621 177.584 -0.176 0.000 0.873 60 A CA -0.358 51.471 52.037 -0.347 0.000 1.106 60 A CB 0.081 18.886 19.000 -0.324 0.000 1.222 60 A HN 0.604 nan 8.150 nan 0.000 0.470 61 S N 0.321 115.916 115.700 -0.174 0.000 2.537 61 S HA 0.417 4.887 4.470 0.001 0.000 0.286 61 S C 1.431 175.976 174.600 -0.091 0.000 1.299 61 S CA 1.016 59.149 58.200 -0.112 0.000 1.067 61 S CB 0.679 63.817 63.200 -0.104 0.000 0.864 61 S HN 1.839 nan 8.310 nan 0.000 0.494 62 G N 2.347 111.109 108.800 -0.063 0.000 2.153 62 G HA2 -0.252 3.709 3.960 0.001 0.000 0.252 62 G HA3 -0.252 3.709 3.960 0.001 0.000 0.252 62 G C 0.100 174.967 174.900 -0.055 0.000 0.994 62 G CA 0.389 45.459 45.100 -0.050 0.000 0.698 62 G HN 0.816 nan 8.290 nan 0.000 0.521 63 S N -0.397 115.267 115.700 -0.060 0.000 2.473 63 S HA 0.749 5.219 4.470 0.001 0.000 0.307 63 S C 0.397 174.873 174.600 -0.207 0.000 1.094 63 S CA 0.434 58.597 58.200 -0.061 0.000 1.070 63 S CB 1.285 64.561 63.200 0.127 0.000 1.019 63 S HN 1.682 nan 8.310 nan 0.000 0.480 64 A N 3.708 126.230 122.820 -0.496 0.000 2.539 64 A HA 0.592 4.912 4.320 0.001 0.000 0.306 64 A C 0.283 177.053 177.584 -1.356 0.000 1.392 64 A CA -0.197 51.251 52.037 -0.982 0.000 1.060 64 A CB -0.468 17.612 19.000 -1.533 0.000 1.134 64 A HN 0.714 nan 8.150 nan 0.000 0.542 65 S N 1.586 116.851 115.700 -0.725 0.000 2.579 65 S HA 0.816 5.286 4.470 0.001 0.000 0.272 65 S C -1.742 172.821 174.600 -0.062 0.000 1.141 65 S CA -0.457 57.490 58.200 -0.422 0.000 0.843 65 S CB 0.820 64.045 63.200 0.042 0.000 1.122 65 S HN 0.480 nan 8.310 nan 0.000 0.468 66 Y N 1.134 121.581 120.300 0.244 0.000 2.492 66 Y HA 0.646 5.196 4.550 0.001 0.000 0.346 66 Y C -0.691 175.250 175.900 0.069 0.000 0.997 66 Y CA -1.203 57.046 58.100 0.248 0.000 1.025 66 Y CB 1.562 40.174 38.460 0.254 0.000 1.263 66 Y HN 0.564 nan 8.280 nan 0.000 0.454 67 L N 2.989 124.191 121.223 -0.035 0.000 2.276 67 L HA 0.941 5.282 4.340 0.001 0.000 0.286 67 L C -0.733 176.125 176.870 -0.022 0.000 1.024 67 L CA -0.478 54.196 54.840 -0.278 0.000 0.826 67 L CB 0.109 41.699 42.059 -0.781 0.000 1.211 67 L HN 0.703 nan 8.230 nan 0.000 0.422 68 A N 4.193 127.054 122.820 0.068 0.000 2.587 68 A HA 0.759 5.079 4.320 0.001 0.000 0.293 68 A C -1.458 176.193 177.584 0.112 0.000 1.087 68 A CA -0.637 51.479 52.037 0.131 0.000 0.692 68 A CB 1.564 20.764 19.000 0.333 0.000 1.291 68 A HN 0.372 nan 8.150 nan 0.000 0.407 69 V N 1.700 121.681 119.914 0.112 0.000 2.498 69 V HA 0.445 4.565 4.120 0.001 0.000 0.279 69 V C -0.605 175.619 176.094 0.216 0.000 1.048 69 V CA 0.166 62.562 62.300 0.160 0.000 0.967 69 V CB 0.759 32.656 31.823 0.124 0.000 0.988 69 V HN 0.825 nan 8.190 nan 0.000 0.473 70 Y N 3.507 123.794 120.300 -0.022 0.000 2.524 70 Y HA 0.840 5.390 4.550 0.000 0.000 0.347 70 Y C 0.060 175.668 175.900 -0.488 0.000 1.005 70 Y CA -0.021 57.866 58.100 -0.354 0.000 1.025 70 Y CB 2.251 40.520 38.460 -0.319 0.000 1.275 70 Y HN 0.807 nan 8.280 nan 0.000 0.460 71 G N 1.844 109.525 108.800 -1.866 0.000 2.428 71 G HA2 0.392 4.353 3.960 0.001 0.000 0.304 71 G HA3 0.392 4.353 3.960 0.001 0.000 0.304 71 G C -2.588 171.267 174.900 -1.741 0.000 1.303 71 G CA -0.916 43.254 45.100 -1.551 0.000 0.825 71 G HN 0.587 nan 8.290 nan 0.000 0.484 72 W N -1.117 119.605 121.300 -0.964 0.000 3.031 72 W HA 0.663 5.324 4.660 0.001 0.000 0.337 72 W C -0.604 175.856 176.519 -0.099 0.000 1.187 72 W CA -0.698 56.318 57.345 -0.548 0.000 1.166 72 W CB 2.410 31.468 29.460 -0.670 0.000 1.437 72 W HN 0.335 nan 8.180 nan 0.000 0.551 73 V N 2.836 122.862 119.914 0.188 0.000 2.495 73 V HA 0.206 4.326 4.120 0.001 0.000 0.298 73 V C 0.435 176.542 176.094 0.022 0.000 1.031 73 V CA -0.685 61.622 62.300 0.012 0.000 0.871 73 V CB 1.625 33.296 31.823 -0.253 0.000 0.988 73 V HN 0.628 nan 8.190 nan 0.000 0.432 74 N N 2.240 120.923 118.700 -0.029 0.000 2.080 74 N HA -0.068 4.673 4.740 0.001 0.000 0.189 74 N C -0.185 175.370 175.510 0.075 0.000 1.036 74 N CA 1.638 54.694 53.050 0.011 0.000 0.846 74 N CB 0.041 38.523 38.487 -0.008 0.000 1.015 74 N HN 0.674 nan 8.380 nan 0.000 0.423 75 Y N 0.464 120.696 120.300 -0.114 0.000 2.433 75 Y HA 0.372 4.922 4.550 0.000 0.000 0.337 75 Y C -2.524 173.284 175.900 -0.153 0.000 1.026 75 Y CA -2.522 55.520 58.100 -0.096 0.000 1.037 75 Y CB 1.588 39.998 38.460 -0.084 0.000 1.245 75 Y HN -0.067 nan 8.280 nan 0.000 0.443 76 P HA 0.035 nan 4.420 nan 0.000 0.265 76 P C -1.100 176.026 177.300 -0.290 0.000 1.193 76 P CA -0.004 62.601 63.100 -0.824 0.000 0.765 76 P CB 0.513 31.862 31.700 -0.584 0.000 0.823 77 Q N 1.981 121.717 119.800 -0.106 0.000 2.271 77 Q HA 0.406 4.746 4.340 0.001 0.000 0.273 77 Q C -0.914 175.180 176.000 0.156 0.000 1.051 77 Q CA -0.068 55.793 55.803 0.097 0.000 0.901 77 Q CB 0.064 28.920 28.738 0.197 0.000 1.174 77 Q HN 0.550 nan 8.270 nan 0.000 0.385 78 A N 4.422 127.326 122.820 0.140 0.000 2.455 78 A HA 0.389 4.710 4.320 0.001 0.000 0.300 78 A C -1.412 176.002 177.584 -0.283 0.000 1.040 78 A CA -0.732 51.357 52.037 0.086 0.000 0.697 78 A CB 1.703 20.873 19.000 0.283 0.000 1.265 78 A HN 0.811 nan 8.150 nan 0.000 0.407 79 E N 1.251 121.048 120.200 -0.672 0.000 2.175 79 E HA 0.598 4.948 4.350 0.001 0.000 0.278 79 E C -1.503 174.670 176.600 -0.711 0.000 0.969 79 E CA -0.466 55.092 56.400 -1.404 0.000 0.796 79 E CB 0.911 29.715 29.700 -1.493 0.000 1.104 79 E HN 0.674 nan 8.360 nan 0.000 0.395 80 Y N 1.990 121.812 120.300 -0.797 0.000 2.545 80 Y HA 0.608 5.158 4.550 0.000 0.000 0.348 80 Y C -1.957 173.674 175.900 -0.448 0.000 1.002 80 Y CA -1.261 56.509 58.100 -0.550 0.000 1.039 80 Y CB 0.897 39.141 38.460 -0.361 0.000 1.271 80 Y HN 0.320 nan 8.280 nan 0.000 0.467 81 Y N 2.517 122.748 120.300 -0.114 0.000 2.457 81 Y HA 0.649 5.199 4.550 0.000 0.000 0.343 81 Y C -0.854 175.186 175.900 0.232 0.000 0.994 81 Y CA -1.522 56.622 58.100 0.074 0.000 1.031 81 Y CB 2.332 40.772 38.460 -0.033 0.000 1.246 81 Y HN 0.629 nan 8.280 nan 0.000 0.449 82 I N 3.939 124.725 120.570 0.359 0.000 2.428 82 I HA 0.298 4.469 4.170 0.001 0.000 0.279 82 I C -0.963 175.260 176.117 0.177 0.000 1.040 82 I CA -0.773 60.622 61.300 0.158 0.000 1.171 82 I CB 0.941 38.833 38.000 -0.179 0.000 1.312 82 I HN 0.265 nan 8.210 nan 0.000 0.470 83 V N 6.630 126.667 119.914 0.205 0.000 2.405 83 V HA 0.130 4.250 4.120 0.001 0.000 0.264 83 V C 1.157 177.375 176.094 0.206 0.000 1.048 83 V CA -0.188 62.199 62.300 0.144 0.000 0.966 83 V CB 0.713 32.513 31.823 -0.039 0.000 1.015 83 V HN 0.666 nan 8.190 nan 0.000 0.477 84 E N 2.179 122.478 120.200 0.166 0.000 2.122 84 E HA 0.069 4.419 4.350 0.001 0.000 0.190 84 E C 0.278 176.986 176.600 0.180 0.000 0.977 84 E CA 0.672 57.177 56.400 0.174 0.000 0.820 84 E CB 0.434 30.215 29.700 0.135 0.000 0.770 84 E HN 0.768 nan 8.360 nan 0.000 0.462 85 D N -1.625 118.889 120.400 0.190 0.000 2.599 85 D HA 0.319 4.959 4.640 0.001 0.000 0.252 85 D C -1.430 175.143 176.300 0.455 0.000 1.232 85 D CA -0.650 53.502 54.000 0.253 0.000 0.819 85 D CB 1.415 42.317 40.800 0.170 0.000 1.401 85 D HN -0.131 nan 8.370 nan 0.000 0.429 86 Y N -1.525 118.988 120.300 0.354 0.000 2.750 86 Y HA 0.695 5.245 4.550 0.001 0.000 0.335 86 Y C 0.232 176.325 175.900 0.322 0.000 1.252 86 Y CA -0.794 57.564 58.100 0.429 0.000 1.064 86 Y CB 0.481 39.187 38.460 0.410 0.000 1.321 86 Y HN 0.345 nan 8.280 nan 0.000 0.451 87 G N 0.201 109.193 108.800 0.320 0.000 3.348 87 G HA2 0.228 4.189 3.960 0.001 0.000 0.180 87 G HA3 0.228 4.189 3.960 0.001 0.000 0.180 87 G C -0.272 174.689 174.900 0.102 0.000 1.915 87 G CA 0.289 45.443 45.100 0.089 0.000 0.937 87 G HN 0.833 nan 8.290 nan 0.000 0.564 88 D N -1.726 118.727 120.400 0.089 0.000 2.368 88 D HA 0.136 4.777 4.640 0.001 0.000 0.218 88 D C -0.439 176.005 176.300 0.241 0.000 1.112 88 D CA -0.496 53.577 54.000 0.123 0.000 0.834 88 D CB -0.011 40.819 40.800 0.050 0.000 0.953 88 D HN 0.174 nan 8.370 nan 0.000 0.505 89 Y N 0.990 121.387 120.300 0.161 0.000 2.350 89 Y HA 0.430 4.981 4.550 0.000 0.000 0.338 89 Y C -1.048 174.984 175.900 0.219 0.000 0.961 89 Y CA -1.440 56.765 58.100 0.175 0.000 1.100 89 Y CB 1.275 39.826 38.460 0.152 0.000 1.179 89 Y HN -0.190 nan 8.280 nan 0.000 0.454 90 N N 8.365 126.760 118.700 -0.508 0.000 2.469 90 N HA 0.271 5.011 4.740 0.001 0.000 0.253 90 N C -2.122 172.835 175.510 -0.921 0.000 0.970 90 N CA -2.271 50.408 53.050 -0.620 0.000 0.940 90 N CB 2.086 40.352 38.487 -0.367 0.000 1.128 90 N HN 0.448 nan 8.380 nan 0.000 0.503 91 P HA -0.058 nan 4.420 nan 0.000 0.220 91 P C 1.065 177.945 177.300 -0.700 0.000 1.148 91 P CA 0.830 63.429 63.100 -0.835 0.000 0.803 91 P CB 0.289 31.213 31.700 -1.294 0.000 0.782 92 c N 0.197 118.454 118.600 -0.572 0.000 2.456 92 c HA -0.017 4.553 4.570 0.001 0.000 0.279 92 c C 3.125 177.068 174.090 -0.246 0.000 1.427 92 c CA 1.259 57.382 56.329 -0.343 0.000 1.778 92 c CB -1.761 40.611 42.510 -0.230 0.000 1.842 92 c HN 0.395 nan 8.230 nan 0.000 0.531 93 S N 0.754 116.285 115.700 -0.283 0.000 2.382 93 S HA -0.130 4.340 4.470 0.001 0.000 0.228 93 S C 1.618 176.136 174.600 -0.136 0.000 1.027 93 S CA 2.047 60.135 58.200 -0.187 0.000 0.991 93 S CB -0.389 62.689 63.200 -0.204 0.000 0.823 93 S HN 0.594 nan 8.310 nan 0.000 0.469 94 S N 1.253 116.858 115.700 -0.158 0.000 2.492 94 S HA 0.609 5.080 4.470 0.001 0.000 0.218 94 S C 0.916 175.468 174.600 -0.080 0.000 1.016 94 S CA 0.111 58.263 58.200 -0.079 0.000 0.916 94 S CB 0.057 63.248 63.200 -0.015 0.000 0.791 94 S HN 0.810 nan 8.310 nan 0.000 0.513 95 A N 1.636 124.384 122.820 -0.120 0.000 2.242 95 A HA 0.601 4.921 4.320 0.001 0.000 0.304 95 A C 0.137 177.681 177.584 -0.066 0.000 1.100 95 A CA -0.437 51.545 52.037 -0.091 0.000 0.860 95 A CB -0.036 18.894 19.000 -0.116 0.000 1.168 95 A HN 0.188 nan 8.150 nan 0.000 0.503 96 T N 1.748 116.271 114.554 -0.052 0.000 2.769 96 T HA 0.279 4.630 4.350 0.001 0.000 0.293 96 T C 0.564 175.247 174.700 -0.029 0.000 0.931 96 T CA 0.382 62.459 62.100 -0.038 0.000 1.139 96 T CB 0.197 69.040 68.868 -0.041 0.000 0.881 96 T HN 0.676 nan 8.240 nan 0.000 0.532 97 S N 2.244 117.934 115.700 -0.016 0.000 2.562 97 S HA 0.214 4.685 4.470 0.001 0.000 0.281 97 S C 0.740 175.345 174.600 0.009 0.000 1.333 97 S CA -0.646 57.557 58.200 0.005 0.000 1.052 97 S CB 0.268 63.475 63.200 0.012 0.000 0.884 97 S HN 0.559 nan 8.310 nan 0.000 0.506 98 L N 4.094 125.337 121.223 0.034 0.000 2.840 98 L HA 0.530 4.870 4.340 0.001 0.000 0.249 98 L C 1.055 178.035 176.870 0.184 0.000 1.119 98 L CA 1.359 56.186 54.840 -0.022 0.000 0.930 98 L CB 0.032 42.062 42.059 -0.048 0.000 1.295 98 L HN 1.030 nan 8.230 nan 0.000 0.534 99 G N -1.306 107.621 108.800 0.210 0.000 2.260 99 G HA2 0.136 4.097 3.960 0.001 0.000 0.250 99 G HA3 0.136 4.097 3.960 0.001 0.000 0.250 99 G C -1.034 173.906 174.900 0.067 0.000 1.340 99 G CA -0.206 45.036 45.100 0.238 0.000 1.056 99 G HN -0.108 nan 8.290 nan 0.000 0.471 100 T N -0.637 113.870 114.554 -0.079 0.000 2.933 100 T HA 0.671 5.021 4.350 0.001 0.000 0.305 100 T C -1.196 173.255 174.700 -0.414 0.000 1.092 100 T CA -0.090 61.920 62.100 -0.150 0.000 1.008 100 T CB 2.118 70.978 68.868 -0.012 0.000 1.102 100 T HN 1.497 nan 8.240 nan 0.000 0.469 101 V N 2.931 122.619 119.914 -0.378 0.000 2.769 101 V HA 0.737 4.857 4.120 0.001 0.000 0.312 101 V C -1.834 174.204 176.094 -0.093 0.000 1.061 101 V CA -0.870 61.181 62.300 -0.416 0.000 0.931 101 V CB 1.990 33.401 31.823 -0.686 0.000 1.010 101 V HN 0.890 nan 8.190 nan 0.000 0.433 102 Y N 4.413 124.631 120.300 -0.137 0.000 2.352 102 Y HA 0.764 5.315 4.550 0.000 0.000 0.339 102 Y C -0.101 175.755 175.900 -0.074 0.000 0.992 102 Y CA 0.194 58.280 58.100 -0.024 0.000 1.100 102 Y CB 1.811 40.261 38.460 -0.018 0.000 1.192 102 Y HN 0.705 nan 8.280 nan 0.000 0.458 103 S N 4.186 119.564 115.700 -0.536 0.000 2.542 103 S HA 0.240 4.710 4.470 0.001 0.000 0.276 103 S C -1.531 172.921 174.600 -0.246 0.000 1.148 103 S CA -0.635 57.367 58.200 -0.330 0.000 0.886 103 S CB 0.695 63.639 63.200 -0.427 0.000 1.109 103 S HN 0.890 nan 8.310 nan 0.000 0.458 104 D N 2.364 122.684 120.400 -0.133 0.000 2.702 104 D HA -0.193 4.447 4.640 0.001 0.000 0.233 104 D C 0.873 177.140 176.300 -0.055 0.000 1.164 104 D CA 1.803 55.782 54.000 -0.034 0.000 0.638 104 D CB -1.457 39.371 40.800 0.046 0.000 1.041 104 D HN 1.528 nan 8.370 nan 0.000 0.422 105 G N -1.184 107.516 108.800 -0.166 0.000 2.141 105 G HA2 -0.181 3.779 3.960 0.001 0.000 0.231 105 G HA3 -0.181 3.779 3.960 0.001 0.000 0.231 105 G C 0.119 174.920 174.900 -0.164 0.000 0.984 105 G CA 0.670 45.734 45.100 -0.059 0.000 0.660 105 G HN 1.011 nan 8.290 nan 0.000 0.525 106 S N -1.044 114.360 115.700 -0.494 0.000 2.565 106 S HA 0.745 5.215 4.470 0.001 0.000 0.269 106 S C 0.078 174.435 174.600 -0.406 0.000 1.153 106 S CA 0.739 58.749 58.200 -0.316 0.000 0.835 106 S CB 1.100 64.147 63.200 -0.255 0.000 1.122 106 S HN 1.394 nan 8.310 nan 0.000 0.462 107 T N 1.240 115.750 114.554 -0.074 0.000 2.882 107 T HA 0.641 4.991 4.350 0.001 0.000 0.287 107 T C -1.168 173.518 174.700 -0.023 0.000 1.014 107 T CA -0.131 62.017 62.100 0.080 0.000 1.049 107 T CB 0.370 69.319 68.868 0.135 0.000 1.001 107 T HN 0.481 nan 8.240 nan 0.000 0.525 108 Y N 0.258 120.540 120.300 -0.030 0.000 2.373 108 Y HA 0.356 4.906 4.550 0.000 0.000 0.336 108 Y C 0.365 176.266 175.900 0.001 0.000 0.979 108 Y CA -1.089 57.021 58.100 0.017 0.000 1.080 108 Y CB 1.938 40.453 38.460 0.092 0.000 1.190 108 Y HN 0.664 nan 8.280 nan 0.000 0.446 109 Q N 2.121 121.996 119.800 0.126 0.000 2.337 109 Q HA 0.449 4.789 4.340 0.001 0.000 0.270 109 Q C -0.900 175.186 176.000 0.145 0.000 1.002 109 Q CA -0.311 55.541 55.803 0.082 0.000 0.888 109 Q CB 1.027 29.778 28.738 0.021 0.000 1.222 109 Q HN 0.364 nan 8.270 nan 0.000 0.400 110 V N 2.861 122.860 119.914 0.142 0.000 2.495 110 V HA 0.555 4.676 4.120 0.001 0.000 0.298 110 V C -0.038 176.161 176.094 0.175 0.000 1.031 110 V CA -0.704 61.746 62.300 0.250 0.000 0.871 110 V CB 1.137 33.170 31.823 0.352 0.000 0.988 110 V HN 1.089 nan 8.190 nan 0.000 0.432 111 c N 1.692 120.388 118.600 0.159 0.000 3.323 111 c HA 0.958 5.528 4.570 0.001 0.000 0.324 111 c C -0.310 173.819 174.090 0.065 0.000 1.428 111 c CA -0.616 55.757 56.329 0.073 0.000 1.368 111 c CB 1.489 43.996 42.510 -0.005 0.000 1.731 111 c HN 0.871 nan 8.230 nan 0.000 0.455 112 T N 0.050 114.590 114.554 -0.023 0.000 2.883 112 T HA 0.726 5.077 4.350 0.001 0.000 0.301 112 T C -2.124 172.514 174.700 -0.104 0.000 1.158 112 T CA 0.156 62.154 62.100 -0.170 0.000 1.007 112 T CB 1.900 70.583 68.868 -0.307 0.000 1.186 112 T HN 1.072 nan 8.240 nan 0.000 0.499 113 D N 0.004 120.312 120.400 -0.152 0.000 2.622 113 D HA 0.521 5.161 4.640 0.001 0.000 0.255 113 D C -1.441 174.749 176.300 -0.185 0.000 1.246 113 D CA -0.064 53.873 54.000 -0.104 0.000 0.795 113 D CB 2.496 43.302 40.800 0.011 0.000 1.369 113 D HN 0.477 nan 8.370 nan 0.000 0.425 114 T N 1.951 116.398 114.554 -0.178 0.000 2.812 114 T HA 0.530 4.880 4.350 0.001 0.000 0.282 114 T C -0.461 174.067 174.700 -0.287 0.000 0.990 114 T CA -0.770 61.188 62.100 -0.238 0.000 0.960 114 T CB 1.101 69.866 68.868 -0.172 0.000 0.948 114 T HN 0.082 nan 8.240 nan 0.000 0.438 115 R N 2.702 122.896 120.500 -0.511 0.000 2.338 115 R HA 0.528 4.868 4.340 0.001 0.000 0.317 115 R C -0.013 175.991 176.300 -0.494 0.000 0.968 115 R CA -0.599 55.148 56.100 -0.588 0.000 0.849 115 R CB 1.260 30.916 30.300 -1.074 0.000 1.128 115 R HN 0.788 nan 8.270 nan 0.000 0.448 116 T N -0.151 114.253 114.554 -0.249 0.000 2.797 116 T HA 0.234 4.584 4.350 0.001 0.000 0.279 116 T C 0.301 174.965 174.700 -0.060 0.000 0.991 116 T CA -0.862 61.158 62.100 -0.133 0.000 0.979 116 T CB 0.956 69.773 68.868 -0.085 0.000 0.943 116 T HN 0.482 nan 8.240 nan 0.000 0.444 117 N N 2.073 120.774 118.700 0.003 0.000 2.678 117 N HA -0.158 4.582 4.740 0.001 0.000 0.268 117 N C -0.398 175.157 175.510 0.075 0.000 1.010 117 N CA 0.972 54.053 53.050 0.053 0.000 0.784 117 N CB -0.618 37.888 38.487 0.032 0.000 0.905 117 N HN 0.843 nan 8.380 nan 0.000 0.552 118 E N -0.435 119.855 120.200 0.149 0.000 2.336 118 E HA 0.438 4.788 4.350 0.001 0.000 0.267 118 E C -2.545 174.244 176.600 0.315 0.000 0.906 118 E CA -2.182 54.347 56.400 0.215 0.000 0.781 118 E CB 1.588 31.415 29.700 0.212 0.000 1.261 118 E HN -0.029 nan 8.360 nan 0.000 0.436 119 P HA -0.054 nan 4.420 nan 0.000 0.264 119 P C -1.004 176.320 177.300 0.040 0.000 1.193 119 P CA 0.484 63.655 63.100 0.118 0.000 0.763 119 P CB 0.568 32.326 31.700 0.097 0.000 0.810 120 S N 1.943 117.542 115.700 -0.168 0.000 2.705 120 S HA 0.380 4.851 4.470 0.001 0.000 0.280 120 S C 0.972 175.120 174.600 -0.754 0.000 1.174 120 S CA -0.862 56.970 58.200 -0.614 0.000 0.823 120 S CB 0.406 63.327 63.200 -0.465 0.000 1.162 120 S HN 0.372 nan 8.310 nan 0.000 0.487 121 I N -0.813 118.976 120.570 -1.302 0.000 3.164 121 I HA 0.050 4.220 4.170 0.001 0.000 0.278 121 I C 1.362 177.228 176.117 -0.419 0.000 1.320 121 I CA 1.320 62.122 61.300 -0.830 0.000 1.422 121 I CB -1.210 36.233 38.000 -0.929 0.000 1.066 121 I HN 0.778 nan 8.210 nan 0.000 0.503 122 T N -2.753 111.603 114.554 -0.331 0.000 3.145 122 T HA 0.689 5.039 4.350 0.001 0.000 0.281 122 T C 0.835 175.472 174.700 -0.104 0.000 1.003 122 T CA 0.071 62.072 62.100 -0.166 0.000 0.901 122 T CB 0.827 69.631 68.868 -0.106 0.000 1.112 122 T HN 0.637 nan 8.240 nan 0.000 0.535 123 G N 1.194 109.926 108.800 -0.113 0.000 2.222 123 G HA2 0.009 3.969 3.960 0.001 0.000 0.218 123 G HA3 0.009 3.969 3.960 0.001 0.000 0.218 123 G C -0.413 174.481 174.900 -0.009 0.000 1.450 123 G CA -0.179 44.895 45.100 -0.044 0.000 1.361 123 G HN 0.653 nan 8.290 nan 0.000 0.474 124 T N 1.279 115.849 114.554 0.026 0.000 2.928 124 T HA 0.780 5.130 4.350 0.001 0.000 0.296 124 T C -0.291 174.467 174.700 0.096 0.000 1.000 124 T CA 0.610 62.757 62.100 0.077 0.000 0.989 124 T CB 1.496 70.403 68.868 0.065 0.000 1.005 124 T HN 1.798 nan 8.240 nan 0.000 0.442 125 S N 1.697 117.503 115.700 0.177 0.000 2.655 125 S HA 0.638 5.108 4.470 0.001 0.000 0.266 125 S C -1.099 173.664 174.600 0.273 0.000 1.149 125 S CA -0.974 57.341 58.200 0.192 0.000 0.818 125 S CB 1.347 64.653 63.200 0.176 0.000 1.130 125 S HN 0.442 nan 8.310 nan 0.000 0.476 126 T N 2.235 116.902 114.554 0.188 0.000 2.795 126 T HA 0.740 5.090 4.350 0.001 0.000 0.282 126 T C -0.848 173.966 174.700 0.191 0.000 0.980 126 T CA -0.284 61.858 62.100 0.071 0.000 1.012 126 T CB -0.276 68.600 68.868 0.012 0.000 0.936 126 T HN 0.667 nan 8.240 nan 0.000 0.457 127 F N -0.693 119.280 119.950 0.038 0.000 2.662 127 F HA 0.751 5.279 4.527 0.001 0.000 0.312 127 F C -0.466 175.301 175.800 -0.056 0.000 1.113 127 F CA -1.261 56.756 58.000 0.028 0.000 0.951 127 F CB 0.698 39.782 39.000 0.140 0.000 1.344 127 F HN 0.272 nan 8.300 nan 0.000 0.462 128 T N 1.162 115.753 114.554 0.063 0.000 2.907 128 T HA 0.468 4.818 4.350 0.001 0.000 0.284 128 T C -0.822 173.782 174.700 -0.160 0.000 1.004 128 T CA -0.643 61.366 62.100 -0.151 0.000 1.063 128 T CB 1.422 70.175 68.868 -0.192 0.000 0.992 128 T HN 0.588 nan 8.240 nan 0.000 0.483 129 Q N 1.110 120.695 119.800 -0.358 0.000 2.312 129 Q HA 0.480 4.821 4.340 0.001 0.000 0.263 129 Q C -1.502 174.039 176.000 -0.764 0.000 0.995 129 Q CA -0.726 54.813 55.803 -0.440 0.000 0.853 129 Q CB 1.960 30.504 28.738 -0.323 0.000 1.300 129 Q HN 0.630 nan 8.270 nan 0.000 0.448 130 Y N 1.204 121.118 120.300 -0.643 0.000 2.376 130 Y HA 0.518 5.069 4.550 0.000 0.000 0.340 130 Y C -0.861 174.505 175.900 -0.890 0.000 0.965 130 Y CA -0.636 56.954 58.100 -0.850 0.000 1.078 130 Y CB 1.223 38.766 38.460 -1.529 0.000 1.193 130 Y HN 0.478 nan 8.280 nan 0.000 0.452 131 F N 0.662 120.452 119.950 -0.266 0.000 2.556 131 F HA 0.563 5.090 4.527 0.000 0.000 0.314 131 F C -0.160 175.733 175.800 0.155 0.000 1.106 131 F CA -0.833 57.130 58.000 -0.062 0.000 0.911 131 F CB 2.228 41.140 39.000 -0.147 0.000 1.190 131 F HN 0.208 nan 8.300 nan 0.000 0.448 132 S N 2.110 118.124 115.700 0.522 0.000 2.530 132 S HA 0.630 5.100 4.470 0.001 0.000 0.322 132 S C -0.839 174.021 174.600 0.432 0.000 1.085 132 S CA -0.639 57.871 58.200 0.517 0.000 1.096 132 S CB 1.332 64.822 63.200 0.483 0.000 0.988 132 S HN 0.319 nan 8.310 nan 0.000 0.466 133 V N 4.578 124.674 119.914 0.304 0.000 2.357 133 V HA 0.420 4.541 4.120 0.001 0.000 0.284 133 V C 0.509 176.633 176.094 0.051 0.000 1.018 133 V CA -0.877 61.485 62.300 0.103 0.000 0.841 133 V CB 1.209 32.936 31.823 -0.160 0.000 0.991 133 V HN 0.749 nan 8.190 nan 0.000 0.437 134 R N 3.129 123.570 120.500 -0.099 0.000 2.489 134 R HA 0.108 4.448 4.340 0.001 0.000 0.287 134 R C 0.966 177.139 176.300 -0.212 0.000 1.053 134 R CA 0.087 55.833 56.100 -0.591 0.000 1.036 134 R CB 0.596 30.587 30.300 -0.515 0.000 0.966 134 R HN 0.799 nan 8.270 nan 0.000 0.432 135 E N 1.122 121.176 120.200 -0.244 0.000 2.112 135 E HA -0.031 4.320 4.350 0.001 0.000 0.190 135 E C -0.229 176.339 176.600 -0.053 0.000 0.979 135 E CA 0.832 57.187 56.400 -0.075 0.000 0.814 135 E CB 0.348 30.015 29.700 -0.054 0.000 0.762 135 E HN 0.462 nan 8.360 nan 0.000 0.460 136 S N 2.012 117.654 115.700 -0.097 0.000 2.567 136 S HA 0.116 4.586 4.470 0.001 0.000 0.262 136 S C -0.058 174.513 174.600 -0.048 0.000 1.237 136 S CA -0.583 57.587 58.200 -0.050 0.000 1.093 136 S CB 0.739 63.916 63.200 -0.037 0.000 1.095 136 S HN 0.207 nan 8.310 nan 0.000 0.489 137 T N 1.934 116.481 114.554 -0.012 0.000 2.932 137 T HA 0.454 4.805 4.350 0.001 0.000 0.312 137 T C 0.115 174.842 174.700 0.044 0.000 1.071 137 T CA -0.543 61.574 62.100 0.028 0.000 1.128 137 T CB 0.346 69.232 68.868 0.030 0.000 0.984 137 T HN 0.671 nan 8.240 nan 0.000 0.549 138 R N 0.479 121.033 120.500 0.089 0.000 2.817 138 R HA 0.705 5.045 4.340 0.001 0.000 0.268 138 R C 0.313 176.718 176.300 0.175 0.000 1.027 138 R CA -0.733 55.430 56.100 0.105 0.000 0.928 138 R CB 0.661 31.011 30.300 0.084 0.000 1.228 138 R HN 0.650 nan 8.270 nan 0.000 0.469 139 T N -3.325 111.327 114.554 0.163 0.000 3.170 139 T HA 0.304 4.654 4.350 0.001 0.000 0.288 139 T C -0.142 174.646 174.700 0.147 0.000 0.992 139 T CA 0.092 62.335 62.100 0.238 0.000 0.909 139 T CB -0.194 68.798 68.868 0.208 0.000 1.133 139 T HN 0.681 nan 8.240 nan 0.000 0.530 140 S N -0.976 114.674 115.700 -0.083 0.000 2.550 140 S HA 0.904 5.375 4.470 0.001 0.000 0.270 140 S C -0.196 174.112 174.600 -0.486 0.000 1.145 140 S CA -0.324 57.583 58.200 -0.488 0.000 0.852 140 S CB 1.748 64.800 63.200 -0.246 0.000 1.119 140 S HN 1.315 nan 8.310 nan 0.000 0.465 141 G N 0.462 108.849 108.800 -0.688 0.000 2.350 141 G HA2 0.407 4.368 3.960 0.001 0.000 0.282 141 G HA3 0.407 4.368 3.960 0.001 0.000 0.282 141 G C -1.302 173.479 174.900 -0.197 0.000 1.314 141 G CA -0.277 44.645 45.100 -0.297 0.000 0.915 141 G HN 1.042 nan 8.290 nan 0.000 0.499 142 T N -0.053 114.495 114.554 -0.011 0.000 2.855 142 T HA 0.619 4.970 4.350 0.001 0.000 0.281 142 T C -0.483 174.287 174.700 0.117 0.000 1.007 142 T CA -0.388 61.750 62.100 0.064 0.000 1.009 142 T CB 1.882 70.763 68.868 0.021 0.000 0.983 142 T HN 0.840 nan 8.240 nan 0.000 0.455 143 V N 3.324 123.315 119.914 0.129 0.000 2.350 143 V HA 0.293 4.413 4.120 0.001 0.000 0.285 143 V C 0.351 176.424 176.094 -0.035 0.000 1.014 143 V CA -0.743 61.600 62.300 0.072 0.000 0.831 143 V CB 1.405 33.268 31.823 0.066 0.000 1.000 143 V HN 1.004 nan 8.190 nan 0.000 0.433 144 T N 4.952 119.469 114.554 -0.063 0.000 3.176 144 T HA 0.108 4.458 4.350 0.001 0.000 0.301 144 T C 1.464 176.040 174.700 -0.206 0.000 1.115 144 T CA -0.090 61.930 62.100 -0.133 0.000 1.027 144 T CB 0.766 69.562 68.868 -0.119 0.000 1.063 144 T HN 0.408 nan 8.240 nan 0.000 0.669 145 V N 2.493 122.216 119.914 -0.318 0.000 2.380 145 V HA -0.275 3.845 4.120 0.001 0.000 0.251 145 V C 2.739 178.371 176.094 -0.770 0.000 1.063 145 V CA 2.279 64.211 62.300 -0.614 0.000 1.055 145 V CB -0.963 30.409 31.823 -0.752 0.000 0.657 145 V HN 0.918 nan 8.190 nan 0.000 0.455 146 A N 0.237 122.754 122.820 -0.506 0.000 1.940 146 A HA -0.299 4.021 4.320 0.001 0.000 0.219 146 A C 2.030 179.431 177.584 -0.305 0.000 1.176 146 A CA 2.353 54.187 52.037 -0.338 0.000 0.631 146 A CB -0.867 18.017 19.000 -0.194 0.000 0.814 146 A HN 0.728 nan 8.150 nan 0.000 0.446 147 N N -1.404 117.084 118.700 -0.354 0.000 2.244 147 N HA -0.136 4.604 4.740 0.001 0.000 0.183 147 N C 1.634 176.792 175.510 -0.586 0.000 1.016 147 N CA 1.044 53.850 53.050 -0.407 0.000 0.866 147 N CB -0.229 37.988 38.487 -0.450 0.000 0.980 147 N HN 0.616 nan 8.380 nan 0.000 0.430 148 H N -0.208 118.464 119.070 -0.663 0.000 2.372 148 H HA -0.008 4.548 4.556 0.000 0.000 0.301 148 H C 1.579 176.166 175.328 -1.234 0.000 1.065 148 H CA 0.816 56.216 56.048 -1.080 0.000 1.364 148 H CB -0.143 28.834 29.762 -1.307 0.000 1.406 148 H HN 0.202 nan 8.280 nan 0.000 0.521 149 F N 1.715 121.120 119.950 -0.909 0.000 2.134 149 F HA -0.126 4.401 4.527 0.001 0.000 0.299 149 F C 2.117 177.744 175.800 -0.288 0.000 1.097 149 F CA 0.734 58.385 58.000 -0.582 0.000 1.264 149 F CB -1.055 37.837 39.000 -0.179 0.000 1.001 149 F HN 0.194 nan 8.300 nan 0.000 0.479 150 N N -0.922 117.729 118.700 -0.082 0.000 2.244 150 N HA -0.183 4.558 4.740 0.001 0.000 0.183 150 N C 1.814 177.117 175.510 -0.345 0.000 1.016 150 N CA 0.737 53.702 53.050 -0.143 0.000 0.866 150 N CB -0.329 38.096 38.487 -0.104 0.000 0.980 150 N HN 0.110 nan 8.380 nan 0.000 0.430 151 F N 0.814 120.520 119.950 -0.408 0.000 2.128 151 F HA -0.104 4.423 4.527 0.001 0.000 0.295 151 F C 1.499 177.235 175.800 -0.106 0.000 1.100 151 F CA 1.138 58.941 58.000 -0.327 0.000 1.260 151 F CB -0.138 38.758 39.000 -0.173 0.000 1.009 151 F HN 0.082 nan 8.300 nan 0.000 0.476 152 W N 0.642 121.894 121.300 -0.081 0.000 2.374 152 W HA -0.015 4.645 4.660 0.000 0.000 0.288 152 W C 2.568 178.963 176.519 -0.207 0.000 1.218 152 W CA 1.029 58.258 57.345 -0.194 0.000 1.245 152 W CB -1.894 27.163 29.460 -0.672 0.000 1.126 152 W HN 0.175 nan 8.180 nan 0.000 0.545 153 A N -0.179 122.653 122.820 0.020 0.000 2.070 153 A HA -0.200 4.121 4.320 0.001 0.000 0.220 153 A C 1.641 179.179 177.584 -0.077 0.000 1.159 153 A CA 1.522 53.561 52.037 0.004 0.000 0.656 153 A CB -0.959 18.029 19.000 -0.020 0.000 0.800 153 A HN 0.277 nan 8.150 nan 0.000 0.453 154 H N -0.890 118.060 119.070 -0.201 0.000 2.524 154 H HA -0.001 4.556 4.556 0.001 0.000 0.282 154 H C 0.506 175.508 175.328 -0.544 0.000 1.016 154 H CA 1.104 56.886 56.048 -0.444 0.000 1.270 154 H CB -0.020 29.263 29.762 -0.798 0.000 1.394 154 H HN 0.647 nan 8.280 nan 0.000 0.568 155 H N -1.152 117.962 119.070 0.074 0.000 2.475 155 H HA 0.306 4.863 4.556 0.000 0.000 0.276 155 H C 1.113 176.552 175.328 0.186 0.000 1.126 155 H CA 0.480 56.601 56.048 0.123 0.000 1.023 155 H CB 0.734 30.593 29.762 0.162 0.000 1.669 155 H HN 0.484 nan 8.280 nan 0.000 0.573 156 G N 1.186 110.087 108.800 0.168 0.000 2.194 156 G HA2 -0.281 3.680 3.960 0.001 0.000 0.236 156 G HA3 -0.281 3.680 3.960 0.001 0.000 0.236 156 G C 0.084 175.046 174.900 0.103 0.000 0.987 156 G CA -0.179 45.003 45.100 0.136 0.000 0.635 156 G HN 0.355 nan 8.290 nan 0.000 0.520 157 F N 2.905 122.739 119.950 -0.192 0.000 2.578 157 F HA 0.495 5.022 4.527 0.000 0.000 0.381 157 F C 1.533 177.171 175.800 -0.270 0.000 1.069 157 F CA 0.770 58.522 58.000 -0.414 0.000 1.231 157 F CB 0.999 39.578 39.000 -0.703 0.000 1.086 157 F HN 0.071 nan 8.300 nan 0.000 0.564 158 G N 3.781 112.103 108.800 -0.797 0.000 2.450 158 G HA2 -0.359 3.601 3.960 0.001 0.000 0.220 158 G HA3 -0.359 3.601 3.960 0.001 0.000 0.220 158 G C 0.962 175.412 174.900 -0.749 0.000 1.130 158 G CA 0.800 45.491 45.100 -0.682 0.000 0.760 158 G HN 0.884 nan 8.290 nan 0.000 0.557 159 N N -0.724 117.250 118.700 -1.209 0.000 2.696 159 N HA -0.215 4.525 4.740 0.001 0.000 0.249 159 N C 0.048 175.183 175.510 -0.626 0.000 1.090 159 N CA 1.230 53.873 53.050 -0.678 0.000 0.716 159 N CB -1.244 37.157 38.487 -0.143 0.000 1.020 159 N HN 0.827 nan 8.380 nan 0.000 0.548 160 S N -2.960 112.088 115.700 -1.088 0.000 2.636 160 S HA 0.434 4.904 4.470 0.001 0.000 0.266 160 S C -0.706 173.281 174.600 -1.023 0.000 1.147 160 S CA -0.231 57.410 58.200 -0.932 0.000 0.815 160 S CB 1.422 64.379 63.200 -0.405 0.000 1.119 160 S HN 0.166 nan 8.310 nan 0.000 0.470 161 D N -0.146 119.893 120.400 -0.600 0.000 2.746 161 D HA -0.141 4.499 4.640 0.001 0.000 0.241 161 D C -1.118 174.980 176.300 -0.338 0.000 1.140 161 D CA 0.602 54.398 54.000 -0.340 0.000 0.707 161 D CB -1.660 39.002 40.800 -0.230 0.000 1.034 161 D HN 0.453 nan 8.370 nan 0.000 0.423 162 F N 0.997 120.918 119.950 -0.047 0.000 2.443 162 F HA 0.338 4.866 4.527 0.001 0.000 0.353 162 F C 1.690 177.490 175.800 -0.001 0.000 1.101 162 F CA -0.426 57.569 58.000 -0.008 0.000 1.226 162 F CB 0.622 39.654 39.000 0.054 0.000 1.140 162 F HN 0.027 nan 8.300 nan 0.000 0.557 163 N N 1.187 119.995 118.700 0.180 0.000 2.718 163 N HA 0.137 4.877 4.740 0.001 0.000 0.298 163 N C -0.690 174.846 175.510 0.043 0.000 1.369 163 N CA -0.353 52.725 53.050 0.047 0.000 0.839 163 N CB 0.148 38.586 38.487 -0.082 0.000 1.108 163 N HN 0.445 nan 8.380 nan 0.000 0.489 164 Y N 0.302 120.556 120.300 -0.077 0.000 2.330 164 Y HA 0.380 4.930 4.550 0.001 0.000 0.341 164 Y C 0.061 175.968 175.900 0.013 0.000 1.278 164 Y CA -0.641 57.374 58.100 -0.141 0.000 1.453 164 Y CB 0.198 38.296 38.460 -0.603 0.000 1.342 164 Y HN 0.345 nan 8.280 nan 0.000 0.590 165 Q N 2.287 122.296 119.800 0.349 0.000 2.289 165 Q HA 0.664 5.004 4.340 0.001 0.000 0.270 165 Q C -2.038 174.248 176.000 0.476 0.000 1.038 165 Q CA -0.966 55.046 55.803 0.349 0.000 0.812 165 Q CB 2.406 31.383 28.738 0.398 0.000 1.300 165 Q HN 0.961 nan 8.270 nan 0.000 0.427 166 V N -0.044 120.100 119.914 0.384 0.000 3.130 166 V HA 0.722 4.842 4.120 0.001 0.000 0.310 166 V C -0.878 175.366 176.094 0.250 0.000 1.158 166 V CA -0.919 61.535 62.300 0.257 0.000 1.029 166 V CB 1.888 33.849 31.823 0.230 0.000 1.057 166 V HN 0.510 nan 8.190 nan 0.000 0.436 167 V N 2.097 122.127 119.914 0.193 0.000 2.432 167 V HA 0.833 4.953 4.120 0.001 0.000 0.275 167 V C 0.627 176.865 176.094 0.240 0.000 1.043 167 V CA 0.655 63.084 62.300 0.216 0.000 0.925 167 V CB 0.709 32.675 31.823 0.239 0.000 0.985 167 V HN 1.445 nan 8.190 nan 0.000 0.466 168 A N 4.811 127.757 122.820 0.209 0.000 2.469 168 A HA 0.927 5.247 4.320 0.001 0.000 0.299 168 A C -1.138 176.575 177.584 0.216 0.000 1.098 168 A CA -0.617 51.504 52.037 0.140 0.000 0.737 168 A CB 2.144 21.160 19.000 0.027 0.000 1.312 168 A HN 0.568 nan 8.150 nan 0.000 0.414 169 V N 1.146 121.188 119.914 0.214 0.000 2.487 169 V HA 0.563 4.684 4.120 0.001 0.000 0.298 169 V C -0.210 175.917 176.094 0.055 0.000 1.028 169 V CA -0.367 62.073 62.300 0.233 0.000 0.860 169 V CB 1.450 33.531 31.823 0.429 0.000 0.991 169 V HN 0.995 nan 8.190 nan 0.000 0.427 170 E N 3.361 123.506 120.200 -0.092 0.000 2.288 170 E HA 0.866 5.216 4.350 0.001 0.000 0.268 170 E C -1.003 175.143 176.600 -0.758 0.000 0.885 170 E CA -0.609 55.553 56.400 -0.397 0.000 0.767 170 E CB 2.311 32.006 29.700 -0.008 0.000 1.220 170 E HN 0.913 nan 8.360 nan 0.000 0.427 171 A N 3.210 125.261 122.820 -1.282 0.000 2.604 171 A HA 0.487 4.807 4.320 0.001 0.000 0.295 171 A C -1.544 175.684 177.584 -0.594 0.000 1.067 171 A CA -0.605 50.798 52.037 -1.056 0.000 0.683 171 A CB 0.368 18.537 19.000 -1.385 0.000 1.281 171 A HN 0.882 nan 8.150 nan 0.000 0.407 172 W N 1.043 122.090 121.300 -0.421 0.000 2.055 172 W HA 0.561 5.222 4.660 0.001 0.000 0.293 172 W C 0.097 176.551 176.519 -0.109 0.000 0.886 172 W CA 0.188 57.389 57.345 -0.240 0.000 1.384 172 W CB -0.124 29.206 29.460 -0.216 0.000 1.068 172 W HN 1.307 nan 8.180 nan 0.000 0.513 173 S N 0.016 115.551 115.700 -0.274 0.000 2.595 173 S HA 0.756 5.227 4.470 0.001 0.000 0.270 173 S C 0.081 174.657 174.600 -0.041 0.000 1.145 173 S CA -0.146 57.988 58.200 -0.111 0.000 0.825 173 S CB 0.989 64.103 63.200 -0.143 0.000 1.107 173 S HN 1.550 nan 8.310 nan 0.000 0.461 174 G N 0.531 109.358 108.800 0.046 0.000 2.741 174 G HA2 0.428 4.389 3.960 0.001 0.000 0.222 174 G HA3 0.428 4.389 3.960 0.001 0.000 0.222 174 G C -0.104 174.915 174.900 0.199 0.000 1.364 174 G CA -0.179 44.965 45.100 0.073 0.000 0.866 174 G HN 2.205 nan 8.290 nan 0.000 0.555 175 A N -1.272 121.569 122.820 0.035 0.000 2.479 175 A HA 1.259 5.579 4.320 0.001 0.000 0.296 175 A C 0.602 177.770 177.584 -0.694 0.000 1.121 175 A CA 0.700 52.599 52.037 -0.229 0.000 0.743 175 A CB 1.600 20.504 19.000 -0.160 0.000 1.323 175 A HN 2.891 nan 8.150 nan 0.000 0.415 176 G N -0.953 106.983 108.800 -1.440 0.000 2.325 176 G HA2 0.672 4.632 3.960 0.001 0.000 0.295 176 G HA3 0.672 4.632 3.960 0.001 0.000 0.295 176 G C -0.817 173.148 174.900 -1.558 0.000 1.274 176 G CA 0.389 44.636 45.100 -1.422 0.000 0.857 176 G HN 2.076 nan 8.290 nan 0.000 0.499 177 S N -1.632 113.416 115.700 -1.087 0.000 2.596 177 S HA 0.987 5.457 4.470 0.001 0.000 0.270 177 S C -0.602 173.869 174.600 -0.216 0.000 1.155 177 S CA 0.020 57.861 58.200 -0.599 0.000 0.827 177 S CB 1.646 64.660 63.200 -0.310 0.000 1.130 177 S HN 2.553 nan 8.310 nan 0.000 0.467 178 A N 0.367 123.143 122.820 -0.073 0.000 2.574 178 A HA 0.892 5.212 4.320 0.001 0.000 0.297 178 A C -0.837 176.719 177.584 -0.046 0.000 1.062 178 A CA -0.568 51.556 52.037 0.145 0.000 0.686 178 A CB 1.662 20.965 19.000 0.505 0.000 1.285 178 A HN 1.453 nan 8.150 nan 0.000 0.403 179 S N 0.782 116.463 115.700 -0.031 0.000 2.720 179 S HA 0.626 5.096 4.470 0.001 0.000 0.278 179 S C -1.398 173.113 174.600 -0.149 0.000 1.172 179 S CA -0.319 57.824 58.200 -0.095 0.000 1.019 179 S CB 0.926 64.121 63.200 -0.007 0.000 1.049 179 S HN 1.204 nan 8.310 nan 0.000 0.483 180 V N 3.906 123.583 119.914 -0.394 0.000 2.680 180 V HA 0.700 4.820 4.120 0.001 0.000 0.309 180 V C -0.160 175.809 176.094 -0.208 0.000 1.052 180 V CA -0.600 61.484 62.300 -0.361 0.000 0.908 180 V CB 2.316 33.694 31.823 -0.741 0.000 1.001 180 V HN 0.854 nan 8.190 nan 0.000 0.431 181 T N 4.850 119.395 114.554 -0.014 0.000 2.848 181 T HA 0.664 5.014 4.350 0.001 0.000 0.285 181 T C -0.536 174.251 174.700 0.146 0.000 0.995 181 T CA -0.200 61.937 62.100 0.062 0.000 0.970 181 T CB 1.274 70.175 68.868 0.057 0.000 0.976 181 T HN 0.399 nan 8.240 nan 0.000 0.441 182 I N 2.661 123.339 120.570 0.180 0.000 2.339 182 I HA 0.370 4.541 4.170 0.001 0.000 0.290 182 I C 0.531 176.771 176.117 0.205 0.000 0.994 182 I CA -0.418 61.027 61.300 0.242 0.000 1.191 182 I CB 1.535 39.696 38.000 0.268 0.000 1.343 182 I HN 0.566 nan 8.210 nan 0.000 0.458 183 S N 0.000 115.816 115.700 0.193 0.000 2.498 183 S HA 0.000 4.470 4.470 0.001 0.000 0.327 183 S CA 0.000 58.287 58.200 0.146 0.000 1.107 183 S CB 0.000 63.258 63.200 0.097 0.000 0.593 183 S HN 0.000 nan 8.310 nan 0.000 0.517