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 3l5w_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVQITQSPSY LAASPGETIT LNcRASKSIS KYLAWYQEKP GKTNKLLIYS DATA SEQUENCE GSTLQSGIPS RFSGSGSGTD FTLTISSLEP EDFAMYFcQQ HNEYPYTFGG DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.278 176.300 -0.037 0.000 2.045 1 D CA 0.000 53.967 54.000 -0.055 0.000 0.868 1 D CB 0.000 40.765 40.800 -0.058 0.000 0.688 2 V N 3.868 123.756 119.914 -0.044 0.000 2.407 2 V HA 0.324 4.443 4.120 -0.001 0.000 0.278 2 V C 0.353 176.437 176.094 -0.017 0.000 1.037 2 V CA -0.543 61.743 62.300 -0.023 0.000 0.900 2 V CB 1.456 33.263 31.823 -0.027 0.000 0.983 2 V HN 0.423 nan 8.190 nan 0.000 0.459 3 Q N 4.299 124.100 119.800 0.001 0.000 2.274 3 Q HA 0.492 4.831 4.340 -0.001 0.000 0.256 3 Q C -0.705 175.307 176.000 0.020 0.000 0.927 3 Q CA -0.473 55.338 55.803 0.013 0.000 0.939 3 Q CB 2.001 30.750 28.738 0.019 0.000 1.201 3 Q HN 0.486 nan 8.270 nan 0.000 0.426 4 I N 2.657 123.241 120.570 0.024 0.000 2.354 4 I HA 0.303 4.473 4.170 -0.001 0.000 0.292 4 I C 0.070 176.218 176.117 0.053 0.000 0.989 4 I CA -0.428 60.887 61.300 0.025 0.000 1.188 4 I CB 1.310 39.306 38.000 -0.006 0.000 1.342 4 I HN 0.328 nan 8.210 nan 0.000 0.457 5 T N 6.319 120.911 114.554 0.064 0.000 2.779 5 T HA 0.451 4.801 4.350 -0.001 0.000 0.280 5 T C -0.067 174.698 174.700 0.108 0.000 0.987 5 T CA -0.695 61.455 62.100 0.083 0.000 0.966 5 T CB 1.448 70.363 68.868 0.079 0.000 0.933 5 T HN 0.404 nan 8.240 nan 0.000 0.442 6 Q N 1.844 121.722 119.800 0.130 0.000 2.368 6 Q HA 0.597 4.936 4.340 -0.001 0.000 0.263 6 Q C -0.692 175.403 176.000 0.158 0.000 1.009 6 Q CA -0.560 55.346 55.803 0.171 0.000 0.818 6 Q CB 1.697 30.566 28.738 0.219 0.000 1.239 6 Q HN 0.599 nan 8.270 nan 0.000 0.464 7 S N 3.304 119.093 115.700 0.148 0.000 2.614 7 S HA 0.595 5.065 4.470 -0.001 0.000 0.288 7 S C -2.473 172.197 174.600 0.117 0.000 1.137 7 S CA -1.261 57.014 58.200 0.125 0.000 0.992 7 S CB 1.067 64.328 63.200 0.101 0.000 1.026 7 S HN 0.410 nan 8.310 nan 0.000 0.486 8 P HA 0.272 nan 4.420 nan 0.000 0.274 8 P C 0.394 177.788 177.300 0.156 0.000 1.237 8 P CA -0.498 62.677 63.100 0.125 0.000 0.793 8 P CB 0.988 32.756 31.700 0.114 0.000 0.977 9 S N -0.380 115.427 115.700 0.178 0.000 2.593 9 S HA 0.055 4.525 4.470 -0.001 0.000 0.217 9 S C 0.246 175.016 174.600 0.283 0.000 0.966 9 S CA -0.033 58.292 58.200 0.208 0.000 0.914 9 S CB -0.639 62.667 63.200 0.177 0.000 0.776 9 S HN 0.589 nan 8.310 nan 0.000 0.523 10 Y N 0.081 120.456 120.300 0.124 0.000 2.457 10 Y HA 0.709 5.259 4.550 -0.001 0.000 0.343 10 Y C -1.575 174.401 175.900 0.127 0.000 0.994 10 Y CA -1.693 56.486 58.100 0.131 0.000 1.031 10 Y CB 1.620 40.147 38.460 0.111 0.000 1.246 10 Y HN 0.152 nan 8.280 nan 0.000 0.449 11 L N 4.844 125.651 121.223 -0.693 0.000 2.445 11 L HA 0.960 5.300 4.340 -0.001 0.000 0.262 11 L C -1.532 174.911 176.870 -0.711 0.000 0.974 11 L CA -0.505 53.978 54.840 -0.594 0.000 0.822 11 L CB 2.149 44.094 42.059 -0.189 0.000 1.339 11 L HN 0.800 nan 8.230 nan 0.000 0.409 12 A N 3.320 125.877 122.820 -0.438 0.000 2.350 12 A HA 1.034 5.353 4.320 -0.001 0.000 0.324 12 A C -0.960 176.650 177.584 0.043 0.000 1.118 12 A CA 0.160 52.146 52.037 -0.084 0.000 0.783 12 A CB 1.457 20.511 19.000 0.091 0.000 1.236 12 A HN 1.349 nan 8.150 nan 0.000 0.457 13 A N 0.990 123.910 122.820 0.166 0.000 2.612 13 A HA 0.771 5.091 4.320 -0.001 0.000 0.293 13 A C -0.263 177.460 177.584 0.232 0.000 1.075 13 A CA -0.401 51.740 52.037 0.173 0.000 0.680 13 A CB 0.872 19.951 19.000 0.132 0.000 1.279 13 A HN 1.167 nan 8.150 nan 0.000 0.411 14 S N 1.576 117.360 115.700 0.139 0.000 2.616 14 S HA 0.667 5.137 4.470 -0.001 0.000 0.277 14 S C -2.562 172.157 174.600 0.199 0.000 1.234 14 S CA -1.078 57.172 58.200 0.083 0.000 1.028 14 S CB 0.701 63.916 63.200 0.024 0.000 0.988 14 S HN 0.562 nan 8.310 nan 0.000 0.522 15 P HA 0.190 nan 4.420 nan 0.000 0.269 15 P C 1.122 178.484 177.300 0.104 0.000 1.217 15 P CA 0.887 64.126 63.100 0.231 0.000 0.783 15 P CB 0.067 31.842 31.700 0.125 0.000 0.898 16 G N -0.435 108.403 108.800 0.065 0.000 2.284 16 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.261 16 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.261 16 G C 0.251 175.141 174.900 -0.017 0.000 0.997 16 G CA 0.062 45.166 45.100 0.007 0.000 0.621 16 G HN 0.580 nan 8.290 nan 0.000 0.534 17 E N 0.752 120.951 120.200 -0.001 0.000 2.408 17 E HA 0.422 4.771 4.350 -0.001 0.000 0.259 17 E C -0.082 176.464 176.600 -0.089 0.000 1.110 17 E CA 0.478 56.860 56.400 -0.030 0.000 0.929 17 E CB 0.429 30.128 29.700 -0.002 0.000 0.971 17 E HN 0.159 nan 8.360 nan 0.000 0.438 18 T N 2.671 117.166 114.554 -0.099 0.000 2.771 18 T HA 0.467 4.816 4.350 -0.001 0.000 0.281 18 T C -0.281 174.332 174.700 -0.145 0.000 0.982 18 T CA -0.523 61.490 62.100 -0.145 0.000 0.978 18 T CB 0.181 68.972 68.868 -0.128 0.000 0.930 18 T HN 0.345 nan 8.240 nan 0.000 0.447 19 I N 0.454 120.905 120.570 -0.198 0.000 2.892 19 I HA 0.879 5.048 4.170 -0.001 0.000 0.306 19 I C -0.125 175.860 176.117 -0.219 0.000 1.078 19 I CA -0.865 60.325 61.300 -0.183 0.000 1.032 19 I CB 2.345 40.234 38.000 -0.186 0.000 1.229 19 I HN 0.565 nan 8.210 nan 0.000 0.435 20 T N 2.430 116.880 114.554 -0.174 0.000 2.863 20 T HA 0.792 5.141 4.350 -0.001 0.000 0.285 20 T C -0.643 173.967 174.700 -0.149 0.000 1.009 20 T CA -0.716 61.273 62.100 -0.185 0.000 0.989 20 T CB 1.241 70.035 68.868 -0.124 0.000 1.004 20 T HN 0.666 nan 8.240 nan 0.000 0.455 21 L N 2.658 123.767 121.223 -0.190 0.000 2.346 21 L HA 0.566 4.906 4.340 -0.001 0.000 0.274 21 L C 0.209 177.132 176.870 0.088 0.000 1.007 21 L CA -1.123 53.681 54.840 -0.061 0.000 0.818 21 L CB 1.752 43.745 42.059 -0.110 0.000 1.284 21 L HN 0.691 nan 8.230 nan 0.000 0.424 22 N N 0.878 119.710 118.700 0.220 0.000 2.417 22 N HA 0.459 5.199 4.740 -0.001 0.000 0.300 22 N C -1.432 174.324 175.510 0.409 0.000 1.102 22 N CA -0.345 52.877 53.050 0.286 0.000 0.886 22 N CB 2.606 41.197 38.487 0.174 0.000 1.203 22 N HN 0.465 nan 8.380 nan 0.000 0.496 23 c N 2.003 120.850 118.600 0.412 0.000 2.535 23 c HA 0.501 5.070 4.570 -0.001 0.000 0.319 23 c C -0.652 173.586 174.090 0.247 0.000 1.171 23 c CA -0.660 55.818 56.329 0.247 0.000 1.394 23 c CB 0.847 43.352 42.510 -0.007 0.000 1.990 23 c HN 0.835 nan 8.230 nan 0.000 0.466 24 R N 4.052 124.652 120.500 0.166 0.000 2.561 24 R HA 0.750 5.090 4.340 -0.001 0.000 0.297 24 R C -0.599 175.772 176.300 0.117 0.000 0.969 24 R CA -0.156 56.044 56.100 0.167 0.000 0.879 24 R CB 1.729 32.103 30.300 0.125 0.000 1.178 24 R HN 0.931 nan 8.270 nan 0.000 0.445 25 A N 1.750 124.654 122.820 0.141 0.000 2.303 25 A HA 0.285 4.604 4.320 -0.001 0.000 0.317 25 A C 0.843 178.472 177.584 0.075 0.000 1.149 25 A CA -0.406 51.684 52.037 0.088 0.000 0.822 25 A CB 1.266 20.327 19.000 0.102 0.000 1.131 25 A HN 0.923 nan 8.150 nan 0.000 0.493 26 S N 0.447 116.176 115.700 0.048 0.000 2.515 26 S HA 0.083 4.553 4.470 -0.001 0.000 0.231 26 S C 0.446 175.069 174.600 0.038 0.000 0.987 26 S CA 0.895 59.118 58.200 0.039 0.000 0.936 26 S CB -0.681 62.535 63.200 0.027 0.000 0.766 26 S HN 0.852 nan 8.310 nan 0.000 0.528 27 K N -0.326 120.101 120.400 0.045 0.000 2.607 27 K HA 0.535 4.855 4.320 -0.001 0.000 0.287 27 K C -0.773 175.865 176.600 0.064 0.000 0.996 27 K CA -0.711 55.603 56.287 0.044 0.000 0.876 27 K CB 0.851 33.369 32.500 0.031 0.000 1.496 27 K HN -0.118 nan 8.250 nan 0.000 0.415 28 S N 0.815 116.553 115.700 0.064 0.000 2.558 28 S HA 0.095 4.564 4.470 -0.001 0.000 0.293 28 S C 0.664 175.324 174.600 0.101 0.000 1.292 28 S CA -0.371 57.881 58.200 0.087 0.000 1.063 28 S CB -0.308 62.931 63.200 0.065 0.000 0.831 28 S HN 0.650 nan 8.310 nan 0.000 0.499 29 I N 2.282 122.943 120.570 0.152 0.000 3.491 29 I HA 0.376 4.546 4.170 -0.001 0.000 0.332 29 I C 0.577 176.812 176.117 0.196 0.000 1.565 29 I CA -0.452 60.931 61.300 0.139 0.000 1.050 29 I CB -0.314 37.719 38.000 0.054 0.000 1.348 29 I HN 0.714 nan 8.210 nan 0.000 0.506 30 S N 3.697 119.499 115.700 0.171 0.000 4.050 30 S HA -0.357 4.113 4.470 -0.001 0.000 0.602 30 S C 1.128 175.772 174.600 0.073 0.000 2.030 30 S CA 2.678 60.948 58.200 0.116 0.000 4.208 30 S CB -0.750 62.581 63.200 0.219 0.000 0.290 30 S HN 0.915 nan 8.310 nan 0.000 0.615 31 K N 0.268 120.511 120.400 -0.261 0.000 2.399 31 K HA 0.308 4.628 4.320 -0.001 0.000 0.204 31 K C -0.246 176.116 176.600 -0.397 0.000 1.023 31 K CA 0.046 56.194 56.287 -0.231 0.000 1.127 31 K CB -0.034 32.246 32.500 -0.366 0.000 0.856 31 K HN 0.523 nan 8.250 nan 0.000 0.514 32 Y N 1.843 122.074 120.300 -0.116 0.000 2.714 32 Y HA 0.323 4.873 4.550 -0.000 0.000 0.333 32 Y C -0.583 174.925 175.900 -0.653 0.000 1.220 32 Y CA -1.083 56.705 58.100 -0.519 0.000 1.513 32 Y CB 0.368 38.425 38.460 -0.672 0.000 1.435 32 Y HN 0.079 nan 8.280 nan 0.000 0.489 33 L N 2.103 123.105 121.223 -0.368 0.000 2.386 33 L HA 0.927 5.267 4.340 -0.001 0.000 0.271 33 L C -0.773 176.031 176.870 -0.109 0.000 0.993 33 L CA -0.654 53.938 54.840 -0.413 0.000 0.819 33 L CB 1.599 43.074 42.059 -0.973 0.000 1.294 33 L HN 0.393 nan 8.230 nan 0.000 0.414 34 A N 3.338 126.085 122.820 -0.122 0.000 2.356 34 A HA 0.813 5.133 4.320 -0.001 0.000 0.323 34 A C -1.965 175.349 177.584 -0.451 0.000 1.119 34 A CA -0.428 51.506 52.037 -0.172 0.000 0.790 34 A CB 0.753 19.641 19.000 -0.187 0.000 1.273 34 A HN 0.718 nan 8.150 nan 0.000 0.452 35 W N 0.102 121.189 121.300 -0.355 0.000 2.702 35 W HA 0.664 5.324 4.660 -0.001 0.000 0.331 35 W C -1.260 174.921 176.519 -0.562 0.000 1.049 35 W CA 0.064 57.237 57.345 -0.287 0.000 1.230 35 W CB 1.631 31.027 29.460 -0.107 0.000 1.408 35 W HN 0.612 nan 8.180 nan 0.000 0.492 36 Y N 0.954 121.167 120.300 -0.144 0.000 2.512 36 Y HA 0.352 4.902 4.550 -0.001 0.000 0.348 36 Y C -0.159 175.547 175.900 -0.323 0.000 0.990 36 Y CA -1.406 56.463 58.100 -0.385 0.000 1.033 36 Y CB 2.161 40.054 38.460 -0.944 0.000 1.259 36 Y HN 0.285 nan 8.280 nan 0.000 0.461 37 Q N 2.687 122.454 119.800 -0.055 0.000 2.307 37 Q HA 0.304 4.644 4.340 -0.001 0.000 0.262 37 Q C -1.219 174.731 176.000 -0.083 0.000 0.961 37 Q CA -0.632 55.040 55.803 -0.218 0.000 0.882 37 Q CB 1.517 30.132 28.738 -0.206 0.000 1.264 37 Q HN 0.812 nan 8.270 nan 0.000 0.446 38 E N 4.189 124.352 120.200 -0.062 0.000 2.187 38 E HA 0.398 4.748 4.350 -0.001 0.000 0.268 38 E C -1.489 175.117 176.600 0.010 0.000 0.896 38 E CA -0.522 55.928 56.400 0.083 0.000 0.766 38 E CB 1.217 31.067 29.700 0.250 0.000 1.142 38 E HN 0.442 nan 8.360 nan 0.000 0.408 39 K N 4.336 124.751 120.400 0.025 0.000 2.464 39 K HA 0.394 4.714 4.320 -0.001 0.000 0.253 39 K C -2.703 173.913 176.600 0.027 0.000 0.933 39 K CA -2.264 54.037 56.287 0.023 0.000 0.801 39 K CB 2.171 34.681 32.500 0.017 0.000 1.271 39 K HN 0.379 nan 8.250 nan 0.000 0.430 40 P HA -0.003 nan 4.420 nan 0.000 0.264 40 P C 0.511 177.820 177.300 0.015 0.000 1.193 40 P CA 0.741 63.854 63.100 0.022 0.000 0.763 40 P CB 0.502 32.218 31.700 0.026 0.000 0.810 41 G N 1.393 110.199 108.800 0.009 0.000 2.166 41 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.260 41 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.260 41 G C 0.109 175.013 174.900 0.007 0.000 0.986 41 G CA 0.398 45.502 45.100 0.006 0.000 0.683 41 G HN 0.538 nan 8.290 nan 0.000 0.527 42 K N 0.334 120.741 120.400 0.011 0.000 2.281 42 K HA 0.675 4.995 4.320 -0.001 0.000 0.242 42 K C 0.692 177.301 176.600 0.015 0.000 0.971 42 K CA 0.001 56.296 56.287 0.013 0.000 0.834 42 K CB 1.361 33.870 32.500 0.017 0.000 1.181 42 K HN 0.253 nan 8.250 nan 0.000 0.435 43 T N -0.384 114.180 114.554 0.016 0.000 2.913 43 T HA 0.247 4.596 4.350 -0.001 0.000 0.297 43 T C 0.272 174.998 174.700 0.043 0.000 1.029 43 T CA -0.842 61.271 62.100 0.022 0.000 1.104 43 T CB 0.339 69.217 68.868 0.017 0.000 0.964 43 T HN 0.305 nan 8.240 nan 0.000 0.532 44 N N 2.067 120.805 118.700 0.065 0.000 2.458 44 N HA 0.138 4.878 4.740 -0.001 0.000 0.258 44 N C -0.296 175.289 175.510 0.125 0.000 1.219 44 N CA 0.073 53.197 53.050 0.123 0.000 0.902 44 N CB 0.578 39.173 38.487 0.181 0.000 1.076 44 N HN 0.680 nan 8.380 nan 0.000 0.455 45 K N 2.329 122.804 120.400 0.126 0.000 2.358 45 K HA 0.282 4.601 4.320 -0.001 0.000 0.260 45 K C -0.899 175.774 176.600 0.121 0.000 0.956 45 K CA -0.752 55.589 56.287 0.089 0.000 0.834 45 K CB 0.873 33.377 32.500 0.006 0.000 1.102 45 K HN 0.358 nan 8.250 nan 0.000 0.431 46 L N 6.002 127.302 121.223 0.128 0.000 2.360 46 L HA 0.174 4.514 4.340 -0.001 0.000 0.276 46 L C -0.020 176.787 176.870 -0.107 0.000 1.121 46 L CA 0.345 55.168 54.840 -0.027 0.000 0.845 46 L CB 0.543 42.604 42.059 0.003 0.000 1.143 46 L HN 0.864 nan 8.230 nan 0.000 0.452 47 L N 5.215 126.333 121.223 -0.175 0.000 2.349 47 L HA 0.360 4.700 4.340 -0.001 0.000 0.200 47 L C 0.278 177.087 176.870 -0.101 0.000 1.064 47 L CA 0.265 54.998 54.840 -0.179 0.000 0.821 47 L CB 0.064 42.000 42.059 -0.205 0.000 1.027 47 L HN 0.496 nan 8.230 nan 0.000 0.476 48 I N -1.192 119.351 120.570 -0.045 0.000 2.802 48 I HA 0.296 4.466 4.170 -0.001 0.000 0.298 48 I C -1.461 174.683 176.117 0.044 0.000 1.176 48 I CA -0.893 60.401 61.300 -0.009 0.000 1.025 48 I CB 2.659 40.718 38.000 0.098 0.000 1.243 48 I HN -0.037 nan 8.210 nan 0.000 0.424 49 Y N 0.939 121.250 120.300 0.017 0.000 2.615 49 Y HA 0.566 5.116 4.550 -0.000 0.000 0.341 49 Y C 0.281 176.289 175.900 0.179 0.000 1.089 49 Y CA -1.464 56.665 58.100 0.049 0.000 1.049 49 Y CB 1.388 39.795 38.460 -0.088 0.000 1.296 49 Y HN 0.505 nan 8.280 nan 0.000 0.470 50 S N 1.027 117.089 115.700 0.603 0.000 3.614 50 S HA -0.087 4.382 4.470 -0.001 0.000 0.360 50 S C 1.302 175.940 174.600 0.063 0.000 1.023 50 S CA 1.586 59.994 58.200 0.348 0.000 1.114 50 S CB -1.795 61.642 63.200 0.395 0.000 0.907 50 S HN 2.325 nan 8.310 nan 0.000 0.470 51 G N 0.225 109.086 108.800 0.102 0.000 2.609 51 G HA2 -0.417 3.543 3.960 -0.001 0.000 0.235 51 G HA3 -0.417 3.543 3.960 -0.001 0.000 0.235 51 G C 0.809 175.808 174.900 0.166 0.000 1.177 51 G CA 1.261 46.469 45.100 0.181 0.000 0.707 51 G HN 2.065 nan 8.290 nan 0.000 0.513 52 S N -1.250 114.469 115.700 0.032 0.000 2.820 52 S HA 0.392 4.861 4.470 -0.001 0.000 0.265 52 S C 0.281 174.814 174.600 -0.112 0.000 1.043 52 S CA 1.121 59.312 58.200 -0.015 0.000 1.245 52 S CB 0.539 63.730 63.200 -0.014 0.000 1.187 52 S HN 0.797 nan 8.310 nan 0.000 0.673 53 T N 4.087 118.491 114.554 -0.251 0.000 2.729 53 T HA 0.362 4.712 4.350 -0.001 0.000 0.296 53 T C -0.257 174.168 174.700 -0.459 0.000 0.928 53 T CA -0.379 61.459 62.100 -0.436 0.000 1.045 53 T CB 0.839 69.254 68.868 -0.755 0.000 0.902 53 T HN 0.345 nan 8.240 nan 0.000 0.500 54 L N 4.070 125.151 121.223 -0.237 0.000 2.418 54 L HA 0.205 4.545 4.340 -0.001 0.000 0.274 54 L C 0.671 177.483 176.870 -0.098 0.000 1.135 54 L CA -0.246 54.514 54.840 -0.134 0.000 0.870 54 L CB 0.918 42.939 42.059 -0.063 0.000 1.154 54 L HN 0.719 nan 8.230 nan 0.000 0.462 55 Q N 3.502 123.279 119.800 -0.038 0.000 2.395 55 Q HA -0.022 4.317 4.340 -0.001 0.000 0.271 55 Q C 0.051 176.068 176.000 0.028 0.000 1.026 55 Q CA 0.496 56.340 55.803 0.068 0.000 0.900 55 Q CB 0.784 29.565 28.738 0.071 0.000 1.266 55 Q HN 0.665 nan 8.270 nan 0.000 0.430 56 S N 2.741 118.474 115.700 0.055 0.000 2.575 56 S HA 0.319 4.789 4.470 -0.001 0.000 0.295 56 S C 0.904 175.510 174.600 0.010 0.000 1.267 56 S CA 1.005 59.223 58.200 0.031 0.000 1.074 56 S CB -0.685 62.538 63.200 0.037 0.000 0.829 56 S HN 1.339 nan 8.310 nan 0.000 0.497 57 G N 3.884 112.687 108.800 0.005 0.000 2.179 57 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.260 57 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.260 57 G C 0.065 174.957 174.900 -0.013 0.000 0.977 57 G CA 0.158 45.258 45.100 0.000 0.000 0.641 57 G HN 0.676 nan 8.290 nan 0.000 0.533 58 I N 1.497 122.049 120.570 -0.029 0.000 2.365 58 I HA 0.347 4.516 4.170 -0.001 0.000 0.291 58 I C -1.714 174.411 176.117 0.013 0.000 1.004 58 I CA -3.027 58.232 61.300 -0.069 0.000 1.311 58 I CB 0.647 38.548 38.000 -0.165 0.000 1.401 58 I HN -0.156 nan 8.210 nan 0.000 0.491 59 P HA 0.029 nan 4.420 nan 0.000 0.267 59 P C 0.777 178.193 177.300 0.193 0.000 1.200 59 P CA -0.001 63.190 63.100 0.152 0.000 0.772 59 P CB 0.477 32.309 31.700 0.221 0.000 0.855 60 S N 2.503 118.260 115.700 0.096 0.000 2.607 60 S HA -0.103 4.367 4.470 -0.001 0.000 0.224 60 S C 1.334 175.949 174.600 0.025 0.000 0.969 60 S CA 0.025 58.259 58.200 0.057 0.000 0.927 60 S CB -0.668 62.542 63.200 0.017 0.000 0.772 60 S HN 0.524 nan 8.310 nan 0.000 0.533 61 R N -0.222 120.282 120.500 0.007 0.000 2.316 61 R HA 0.165 4.504 4.340 -0.001 0.000 0.202 61 R C -0.492 175.628 176.300 -0.299 0.000 1.029 61 R CA 0.188 56.195 56.100 -0.155 0.000 1.018 61 R CB -0.585 29.579 30.300 -0.228 0.000 0.888 61 R HN 0.421 nan 8.270 nan 0.000 0.471 62 F N 1.310 121.186 119.950 -0.123 0.000 2.420 62 F HA 0.283 4.810 4.527 -0.000 0.000 0.352 62 F C 0.393 176.093 175.800 -0.167 0.000 1.108 62 F CA -0.471 57.426 58.000 -0.171 0.000 1.162 62 F CB 1.749 40.661 39.000 -0.147 0.000 1.118 62 F HN -0.099 nan 8.300 nan 0.000 0.510 63 S N 2.533 118.186 115.700 -0.079 0.000 2.672 63 S HA 0.735 5.205 4.470 -0.001 0.000 0.291 63 S C -0.439 174.072 174.600 -0.149 0.000 1.145 63 S CA -0.561 57.581 58.200 -0.097 0.000 1.013 63 S CB 0.931 64.064 63.200 -0.112 0.000 1.017 63 S HN 0.890 nan 8.310 nan 0.000 0.487 64 G N 1.889 110.634 108.800 -0.093 0.000 2.388 64 G HA2 0.670 4.630 3.960 -0.001 0.000 0.330 64 G HA3 0.670 4.630 3.960 -0.001 0.000 0.330 64 G C -0.810 174.112 174.900 0.038 0.000 1.142 64 G CA -0.475 44.595 45.100 -0.050 0.000 0.908 64 G HN 0.759 nan 8.290 nan 0.000 0.473 65 S N -0.622 115.141 115.700 0.106 0.000 2.638 65 S HA 0.922 5.391 4.470 -0.001 0.000 0.274 65 S C -0.129 174.539 174.600 0.112 0.000 1.157 65 S CA 0.550 58.792 58.200 0.069 0.000 0.826 65 S CB 1.511 64.705 63.200 -0.010 0.000 1.139 65 S HN 2.427 nan 8.310 nan 0.000 0.474 66 G N 0.826 109.586 108.800 -0.066 0.000 2.459 66 G HA2 0.373 4.333 3.960 -0.001 0.000 0.685 66 G HA3 0.373 4.333 3.960 -0.001 0.000 0.685 66 G C -0.801 173.760 174.900 -0.566 0.000 1.303 66 G CA 0.001 44.863 45.100 -0.396 0.000 0.907 66 G HN 1.436 nan 8.290 nan 0.000 0.632 67 S N -0.631 114.596 115.700 -0.789 0.000 2.543 67 S HA 0.865 5.334 4.470 -0.001 0.000 0.274 67 S C 0.906 175.257 174.600 -0.415 0.000 1.149 67 S CA 1.356 59.270 58.200 -0.477 0.000 0.866 67 S CB 1.044 64.126 63.200 -0.196 0.000 1.111 67 S HN 3.031 nan 8.310 nan 0.000 0.457 68 G N 2.760 111.491 108.800 -0.116 0.000 3.127 68 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.280 68 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.280 68 G C 0.841 175.805 174.900 0.106 0.000 1.491 68 G CA 1.129 46.221 45.100 -0.012 0.000 1.029 68 G HN 1.563 nan 8.290 nan 0.000 0.582 69 T N 0.612 115.168 114.554 0.003 0.000 2.975 69 T HA 0.340 4.690 4.350 -0.001 0.000 0.261 69 T C -0.599 174.190 174.700 0.149 0.000 0.984 69 T CA 1.114 63.297 62.100 0.137 0.000 0.911 69 T CB 0.052 68.962 68.868 0.071 0.000 1.127 69 T HN 0.440 nan 8.240 nan 0.000 0.514 70 D N 0.810 121.138 120.400 -0.120 0.000 2.593 70 D HA 0.450 5.089 4.640 -0.001 0.000 0.251 70 D C -1.279 174.848 176.300 -0.289 0.000 1.140 70 D CA -0.171 53.792 54.000 -0.061 0.000 0.855 70 D CB 1.391 42.149 40.800 -0.071 0.000 1.267 70 D HN 0.246 nan 8.370 nan 0.000 0.532 71 F N 0.349 120.362 119.950 0.105 0.000 2.588 71 F HA 0.468 4.995 4.527 -0.001 0.000 0.314 71 F C 0.579 176.536 175.800 0.262 0.000 1.069 71 F CA -0.708 57.399 58.000 0.177 0.000 0.931 71 F CB 2.371 41.494 39.000 0.206 0.000 1.260 71 F HN 0.027 nan 8.300 nan 0.000 0.465 72 T N 0.441 115.233 114.554 0.395 0.000 2.893 72 T HA 0.682 5.032 4.350 -0.001 0.000 0.293 72 T C -1.612 173.037 174.700 -0.086 0.000 1.027 72 T CA -0.770 61.440 62.100 0.183 0.000 0.988 72 T CB 1.827 70.706 68.868 0.018 0.000 1.043 72 T HN 0.515 nan 8.240 nan 0.000 0.461 73 L N 2.335 123.187 121.223 -0.617 0.000 2.287 73 L HA 0.682 5.021 4.340 -0.001 0.000 0.287 73 L C -0.409 176.119 176.870 -0.569 0.000 1.022 73 L CA 0.051 54.303 54.840 -0.981 0.000 0.814 73 L CB 1.575 42.496 42.059 -1.897 0.000 1.217 73 L HN 0.934 nan 8.230 nan 0.000 0.420 74 T N 6.722 121.029 114.554 -0.411 0.000 2.771 74 T HA 0.599 4.948 4.350 -0.001 0.000 0.281 74 T C -0.134 174.321 174.700 -0.409 0.000 0.982 74 T CA -0.057 61.840 62.100 -0.339 0.000 0.978 74 T CB 0.636 69.366 68.868 -0.230 0.000 0.930 74 T HN 0.439 nan 8.240 nan 0.000 0.447 75 I N 3.370 123.656 120.570 -0.472 0.000 2.390 75 I HA 0.313 4.482 4.170 -0.001 0.000 0.283 75 I C 0.513 176.363 176.117 -0.445 0.000 1.016 75 I CA -0.777 60.148 61.300 -0.624 0.000 1.151 75 I CB 1.231 38.735 38.000 -0.827 0.000 1.293 75 I HN 0.583 nan 8.210 nan 0.000 0.458 76 S N 2.924 118.399 115.700 -0.375 0.000 2.554 76 S HA 0.422 4.892 4.470 -0.001 0.000 0.278 76 S C 0.392 174.857 174.600 -0.225 0.000 1.242 76 S CA -0.607 57.443 58.200 -0.250 0.000 1.051 76 S CB 1.444 64.533 63.200 -0.185 0.000 0.986 76 S HN 0.644 nan 8.310 nan 0.000 0.502 77 S N 1.167 116.771 115.700 -0.160 0.000 3.527 77 S HA -0.132 4.337 4.470 -0.001 0.000 0.409 77 S C 0.172 174.692 174.600 -0.133 0.000 0.900 77 S CA -0.019 58.112 58.200 -0.115 0.000 1.320 77 S CB -1.775 61.372 63.200 -0.087 0.000 0.915 77 S HN 0.722 nan 8.310 nan 0.000 0.575 78 L N 1.651 122.782 121.223 -0.153 0.000 2.601 78 L HA 0.018 4.358 4.340 -0.001 0.000 0.277 78 L C 1.226 178.083 176.870 -0.022 0.000 1.219 78 L CA 0.827 55.554 54.840 -0.189 0.000 0.915 78 L CB 0.184 42.081 42.059 -0.270 0.000 1.160 78 L HN 0.483 nan 8.230 nan 0.000 0.494 79 E N 5.207 125.397 120.200 -0.016 0.000 2.314 79 E HA 0.149 4.498 4.350 -0.001 0.000 0.262 79 E C -1.614 175.142 176.600 0.259 0.000 1.093 79 E CA -1.730 54.728 56.400 0.097 0.000 0.908 79 E CB 0.883 30.623 29.700 0.066 0.000 1.091 79 E HN 0.356 nan 8.360 nan 0.000 0.425 80 P HA -0.168 nan 4.420 nan 0.000 0.215 80 P C 0.368 177.888 177.300 0.366 0.000 1.153 80 P CA 1.286 64.574 63.100 0.313 0.000 0.853 80 P CB 0.216 31.984 31.700 0.114 0.000 0.788 81 E N -0.754 119.579 120.200 0.221 0.000 2.463 81 E HA -0.140 4.209 4.350 -0.001 0.000 0.201 81 E C 1.137 177.865 176.600 0.213 0.000 1.045 81 E CA 0.802 57.314 56.400 0.187 0.000 0.872 81 E CB -0.757 29.021 29.700 0.131 0.000 0.797 81 E HN 0.311 nan 8.360 nan 0.000 0.538 82 D N -0.602 119.919 120.400 0.201 0.000 2.355 82 D HA -0.012 4.628 4.640 -0.001 0.000 0.218 82 D C -0.367 175.958 176.300 0.042 0.000 1.004 82 D CA 0.276 54.350 54.000 0.124 0.000 0.880 82 D CB 0.069 40.794 40.800 -0.124 0.000 0.911 82 D HN 0.122 nan 8.370 nan 0.000 0.528 83 F N 0.871 120.923 119.950 0.169 0.000 2.420 83 F HA 0.516 5.042 4.527 -0.001 0.000 0.352 83 F C 0.847 176.721 175.800 0.124 0.000 1.108 83 F CA -0.362 57.736 58.000 0.164 0.000 1.162 83 F CB 1.056 40.116 39.000 0.100 0.000 1.118 83 F HN -0.173 nan 8.300 nan 0.000 0.510 84 A N 3.037 126.010 122.820 0.256 0.000 2.415 84 A HA 0.587 4.907 4.320 -0.001 0.000 0.294 84 A C -1.768 175.830 177.584 0.024 0.000 1.019 84 A CA -0.948 51.111 52.037 0.036 0.000 0.603 84 A CB 0.624 19.489 19.000 -0.224 0.000 1.382 84 A HN 0.625 nan 8.150 nan 0.000 0.483 85 M N 0.536 120.107 119.600 -0.048 0.000 2.209 85 M HA 0.750 5.229 4.480 -0.001 0.000 0.355 85 M C -1.914 174.363 176.300 -0.038 0.000 1.171 85 M CA 0.065 55.417 55.300 0.086 0.000 1.069 85 M CB 0.491 33.187 32.600 0.160 0.000 1.622 85 M HN 0.501 nan 8.290 nan 0.000 0.459 86 Y N 5.885 126.370 120.300 0.308 0.000 2.361 86 Y HA 0.619 5.168 4.550 -0.001 0.000 0.337 86 Y C -1.082 175.083 175.900 0.442 0.000 0.965 86 Y CA -0.600 57.691 58.100 0.318 0.000 1.091 86 Y CB 1.261 39.893 38.460 0.285 0.000 1.182 86 Y HN 0.680 nan 8.280 nan 0.000 0.450 87 F N 1.430 121.672 119.950 0.486 0.000 2.577 87 F HA 0.858 5.385 4.527 -0.001 0.000 0.318 87 F C -0.667 175.312 175.800 0.298 0.000 1.065 87 F CA -1.777 56.436 58.000 0.356 0.000 0.929 87 F CB 0.501 39.652 39.000 0.253 0.000 1.237 87 F HN 0.505 nan 8.300 nan 0.000 0.468 88 c N 1.345 120.017 118.600 0.119 0.000 2.401 88 c HA 0.836 5.405 4.570 -0.001 0.000 0.356 88 c C -0.755 173.351 174.090 0.026 0.000 1.192 88 c CA -0.558 55.572 56.329 -0.331 0.000 2.028 88 c CB 1.545 43.414 42.510 -1.067 0.000 2.344 88 c HN 1.080 nan 8.230 nan 0.000 0.525 89 Q N 1.318 121.033 119.800 -0.141 0.000 2.263 89 Q HA 0.362 4.702 4.340 -0.001 0.000 0.262 89 Q C -1.365 174.507 176.000 -0.213 0.000 0.984 89 Q CA -0.024 55.643 55.803 -0.227 0.000 0.813 89 Q CB 2.059 30.630 28.738 -0.278 0.000 1.299 89 Q HN 0.966 nan 8.270 nan 0.000 0.428 90 Q N 2.224 121.893 119.800 -0.217 0.000 2.304 90 Q HA 0.185 4.524 4.340 -0.001 0.000 0.260 90 Q C -0.460 175.557 176.000 0.028 0.000 0.965 90 Q CA 0.436 56.147 55.803 -0.153 0.000 0.898 90 Q CB 0.351 29.005 28.738 -0.141 0.000 1.196 90 Q HN 0.735 nan 8.270 nan 0.000 0.402 91 H N 0.033 119.121 119.070 0.029 0.000 2.492 91 H HA 0.383 4.939 4.556 -0.001 0.000 0.264 91 H C 0.056 175.480 175.328 0.161 0.000 1.150 91 H CA -0.506 55.620 56.048 0.130 0.000 0.962 91 H CB 0.103 29.863 29.762 -0.004 0.000 1.766 91 H HN 0.712 nan 8.280 nan 0.000 0.589 92 N N 1.271 119.983 118.700 0.020 0.000 2.250 92 N HA -0.082 4.657 4.740 -0.001 0.000 0.181 92 N C 0.187 175.726 175.510 0.049 0.000 1.017 92 N CA 0.806 53.864 53.050 0.015 0.000 0.866 92 N CB 0.541 39.077 38.487 0.081 0.000 0.985 92 N HN 0.689 nan 8.380 nan 0.000 0.429 93 E N -1.012 119.215 120.200 0.045 0.000 2.308 93 E HA 0.056 4.405 4.350 -0.001 0.000 0.275 93 E C -1.506 174.911 176.600 -0.306 0.000 0.890 93 E CA -0.819 55.555 56.400 -0.045 0.000 0.754 93 E CB 0.743 30.423 29.700 -0.033 0.000 1.207 93 E HN 0.202 nan 8.360 nan 0.000 0.426 94 Y N 5.318 125.287 120.300 -0.552 0.000 2.425 94 Y HA 0.364 4.913 4.550 -0.000 0.000 0.331 94 Y C -2.085 173.577 175.900 -0.397 0.000 1.157 94 Y CA -1.401 56.221 58.100 -0.797 0.000 1.372 94 Y CB 0.725 38.897 38.460 -0.481 0.000 1.253 94 Y HN 0.372 nan 8.280 nan 0.000 0.536 95 P HA 0.128 nan 4.420 nan 0.000 0.278 95 P C -1.680 175.232 177.300 -0.646 0.000 1.238 95 P CA -0.058 62.431 63.100 -1.017 0.000 0.794 95 P CB 0.703 31.930 31.700 -0.789 0.000 0.955 96 Y N 0.416 120.632 120.300 -0.140 0.000 2.346 96 Y HA 0.404 4.953 4.550 -0.001 0.000 0.330 96 Y C 1.469 177.291 175.900 -0.129 0.000 1.178 96 Y CA 0.346 58.375 58.100 -0.117 0.000 1.331 96 Y CB 0.464 38.872 38.460 -0.087 0.000 1.253 96 Y HN 0.347 nan 8.280 nan 0.000 0.529 97 T N -0.302 114.204 114.554 -0.080 0.000 2.916 97 T HA 0.716 5.065 4.350 -0.001 0.000 0.305 97 T C -1.185 173.404 174.700 -0.184 0.000 1.119 97 T CA -0.996 61.080 62.100 -0.041 0.000 1.008 97 T CB 1.228 70.086 68.868 -0.018 0.000 1.129 97 T HN 0.279 nan 8.240 nan 0.000 0.480 98 F N 0.451 120.423 119.950 0.036 0.000 2.522 98 F HA 0.713 5.240 4.527 -0.001 0.000 0.324 98 F C 1.121 176.943 175.800 0.037 0.000 1.077 98 F CA -0.608 57.427 58.000 0.059 0.000 0.944 98 F CB 1.927 40.940 39.000 0.023 0.000 1.175 98 F HN 1.029 nan 8.300 nan 0.000 0.468 99 G N 0.176 109.114 108.800 0.230 0.000 2.572 99 G HA2 0.394 4.354 3.960 -0.001 0.000 0.261 99 G HA3 0.394 4.354 3.960 -0.001 0.000 0.261 99 G C 0.864 175.879 174.900 0.191 0.000 1.197 99 G CA -0.284 44.915 45.100 0.166 0.000 0.870 99 G HN 0.949 nan 8.290 nan 0.000 0.548 100 G N -1.122 107.765 108.800 0.143 0.000 2.920 100 G HA2 0.499 4.458 3.960 -0.001 0.000 0.208 100 G HA3 0.499 4.458 3.960 -0.001 0.000 0.208 100 G C 0.961 175.951 174.900 0.150 0.000 1.159 100 G CA 0.851 46.017 45.100 0.110 0.000 0.784 100 G HN 1.903 nan 8.290 nan 0.000 0.535 101 G N -1.372 107.572 108.800 0.240 0.000 2.705 101 G HA2 0.099 4.058 3.960 -0.001 0.000 0.686 101 G HA3 0.099 4.058 3.960 -0.001 0.000 0.686 101 G C -0.539 174.534 174.900 0.290 0.000 1.285 101 G CA -0.376 44.915 45.100 0.318 0.000 0.800 101 G HN 0.624 nan 8.290 nan 0.000 0.611 102 T N 1.438 116.200 114.554 0.346 0.000 2.841 102 T HA 0.526 4.876 4.350 -0.001 0.000 0.285 102 T C 0.188 175.085 174.700 0.328 0.000 0.991 102 T CA -0.602 61.683 62.100 0.308 0.000 0.966 102 T CB 1.705 70.746 68.868 0.288 0.000 0.962 102 T HN 0.709 nan 8.240 nan 0.000 0.438 103 K N 3.166 123.752 120.400 0.310 0.000 2.285 103 K HA 0.443 4.762 4.320 -0.001 0.000 0.286 103 K C -0.757 176.019 176.600 0.292 0.000 1.072 103 K CA -0.724 55.760 56.287 0.327 0.000 0.913 103 K CB 0.304 33.023 32.500 0.364 0.000 1.067 103 K HN 0.343 nan 8.250 nan 0.000 0.479 104 L N 4.668 126.071 121.223 0.301 0.000 2.264 104 L HA 0.331 4.671 4.340 -0.001 0.000 0.287 104 L C -0.979 176.127 176.870 0.395 0.000 1.039 104 L CA 0.267 55.258 54.840 0.251 0.000 0.829 104 L CB 0.915 43.114 42.059 0.234 0.000 1.211 104 L HN 0.658 nan 8.230 nan 0.000 0.427 105 E N 4.654 125.066 120.200 0.355 0.000 2.207 105 E HA 0.444 4.794 4.350 -0.001 0.000 0.270 105 E C -0.704 176.060 176.600 0.274 0.000 0.927 105 E CA -0.920 55.713 56.400 0.387 0.000 0.799 105 E CB 2.070 32.047 29.700 0.462 0.000 1.172 105 E HN 0.546 nan 8.360 nan 0.000 0.404 106 I N 2.672 123.171 120.570 -0.118 0.000 2.517 106 I HA 0.035 4.205 4.170 -0.001 0.000 0.285 106 I C 0.503 176.553 176.117 -0.111 0.000 1.106 106 I CA 0.180 61.194 61.300 -0.476 0.000 1.402 106 I CB 0.002 37.503 38.000 -0.833 0.000 1.399 106 I HN 0.257 nan 8.210 nan 0.000 0.535 107 K N 6.740 127.115 120.400 -0.041 0.000 2.368 107 K HA 0.305 4.624 4.320 -0.001 0.000 0.282 107 K C -0.141 176.305 176.600 -0.258 0.000 1.035 107 K CA -0.224 56.057 56.287 -0.009 0.000 0.973 107 K CB 0.847 33.388 32.500 0.068 0.000 0.957 107 K HN 0.608 nan 8.250 nan 0.000 0.474 108 R N -0.394 119.791 120.500 -0.524 0.000 2.810 108 R HA 0.293 4.632 4.340 -0.001 0.000 0.266 108 R C -0.907 175.181 176.300 -0.352 0.000 1.061 108 R CA -0.954 54.859 56.100 -0.479 0.000 0.943 108 R CB -0.044 29.908 30.300 -0.579 0.000 1.237 108 R HN 0.508 nan 8.270 nan 0.000 0.459 109 T N -0.936 113.510 114.554 -0.179 0.000 2.900 109 T HA 0.288 4.638 4.350 -0.001 0.000 0.307 109 T C 0.552 175.306 174.700 0.091 0.000 1.065 109 T CA -0.766 61.322 62.100 -0.020 0.000 1.105 109 T CB 0.647 69.512 68.868 -0.005 0.000 0.979 109 T HN 0.375 nan 8.240 nan 0.000 0.544 110 V N 1.872 121.907 119.914 0.201 0.000 2.617 110 V HA 0.406 4.526 4.120 -0.001 0.000 0.304 110 V C 0.795 177.042 176.094 0.255 0.000 1.040 110 V CA 0.168 62.651 62.300 0.304 0.000 1.149 110 V CB -0.488 31.458 31.823 0.206 0.000 0.914 110 V HN 1.237 nan 8.190 nan 0.000 0.487 111 A N 4.649 127.678 122.820 0.348 0.000 2.343 111 A HA 0.848 5.167 4.320 -0.001 0.000 0.308 111 A C 0.039 177.796 177.584 0.289 0.000 1.092 111 A CA -0.237 51.952 52.037 0.255 0.000 0.751 111 A CB 1.344 20.458 19.000 0.191 0.000 1.203 111 A HN 1.317 nan 8.150 nan 0.000 0.452 112 A N 3.946 126.885 122.820 0.198 0.000 2.371 112 A HA 0.710 5.029 4.320 -0.001 0.000 0.257 112 A C -2.218 175.390 177.584 0.041 0.000 1.089 112 A CA -1.282 50.834 52.037 0.131 0.000 0.794 112 A CB -0.285 18.778 19.000 0.105 0.000 1.029 112 A HN 0.621 nan 8.150 nan 0.000 0.488 113 P HA 0.213 nan 4.420 nan 0.000 0.274 113 P C -0.601 176.691 177.300 -0.014 0.000 1.231 113 P CA -0.197 62.891 63.100 -0.020 0.000 0.790 113 P CB 0.936 32.477 31.700 -0.265 0.000 0.951 114 S N 0.733 116.464 115.700 0.052 0.000 2.438 114 S HA 0.326 4.795 4.470 -0.001 0.000 0.293 114 S C -0.051 174.490 174.600 -0.098 0.000 1.141 114 S CA -0.645 57.529 58.200 -0.044 0.000 1.080 114 S CB 0.833 64.089 63.200 0.094 0.000 0.978 114 S HN 0.418 nan 8.310 nan 0.000 0.479 115 V N 5.224 124.927 119.914 -0.352 0.000 2.483 115 V HA 0.764 4.884 4.120 -0.001 0.000 0.295 115 V C -1.678 174.071 176.094 -0.575 0.000 1.035 115 V CA -0.604 61.536 62.300 -0.267 0.000 0.896 115 V CB 0.814 32.517 31.823 -0.201 0.000 0.986 115 V HN 0.745 nan 8.190 nan 0.000 0.447 116 F N 6.132 126.037 119.950 -0.075 0.000 2.565 116 F HA 0.606 5.133 4.527 -0.001 0.000 0.313 116 F C -0.178 175.463 175.800 -0.265 0.000 1.091 116 F CA -0.579 57.294 58.000 -0.211 0.000 0.915 116 F CB 1.999 40.852 39.000 -0.244 0.000 1.208 116 F HN 0.427 nan 8.300 nan 0.000 0.453 117 I N 3.001 123.461 120.570 -0.184 0.000 2.474 117 I HA 0.564 4.734 4.170 -0.001 0.000 0.294 117 I C -1.708 174.258 176.117 -0.251 0.000 1.005 117 I CA -0.695 60.588 61.300 -0.028 0.000 1.113 117 I CB 1.263 39.383 38.000 0.200 0.000 1.289 117 I HN 0.439 nan 8.210 nan 0.000 0.436 118 F N 7.786 127.873 119.950 0.228 0.000 2.493 118 F HA 0.553 5.079 4.527 -0.001 0.000 0.329 118 F C -2.170 173.583 175.800 -0.077 0.000 1.126 118 F CA -2.281 55.742 58.000 0.038 0.000 0.937 118 F CB 1.265 40.288 39.000 0.038 0.000 1.146 118 F HN 0.276 nan 8.300 nan 0.000 0.442 119 P HA 0.191 nan 4.420 nan 0.000 0.274 119 P C -2.581 174.587 177.300 -0.221 0.000 1.246 119 P CA -1.398 61.398 63.100 -0.506 0.000 0.795 119 P CB -0.138 31.023 31.700 -0.898 0.000 1.006 120 P HA 0.043 nan 4.420 nan 0.000 0.272 120 P C -0.182 176.988 177.300 -0.217 0.000 1.223 120 P CA 0.027 62.947 63.100 -0.300 0.000 0.784 120 P CB 0.285 31.659 31.700 -0.543 0.000 0.923 121 S N 0.614 116.222 115.700 -0.152 0.000 2.592 121 S HA 0.113 4.582 4.470 -0.001 0.000 0.271 121 S C 0.802 175.349 174.600 -0.089 0.000 1.326 121 S CA -0.383 57.755 58.200 -0.103 0.000 1.024 121 S CB 0.381 63.532 63.200 -0.082 0.000 0.921 121 S HN 0.298 nan 8.310 nan 0.000 0.527 122 D N 1.047 121.417 120.400 -0.051 0.000 2.133 122 D HA -0.142 4.497 4.640 -0.001 0.000 0.195 122 D C 1.740 178.020 176.300 -0.033 0.000 0.997 122 D CA 1.588 55.572 54.000 -0.027 0.000 0.840 122 D CB -0.324 40.470 40.800 -0.010 0.000 0.947 122 D HN 0.832 nan 8.370 nan 0.000 0.452 123 E N 0.269 120.446 120.200 -0.038 0.000 2.065 123 E HA -0.285 4.065 4.350 -0.001 0.000 0.201 123 E C 2.030 178.602 176.600 -0.047 0.000 1.016 123 E CA 1.341 57.718 56.400 -0.038 0.000 0.818 123 E CB -0.026 29.650 29.700 -0.041 0.000 0.749 123 E HN 0.329 nan 8.360 nan 0.000 0.453 124 Q N 0.222 119.982 119.800 -0.066 0.000 2.050 124 Q HA -0.172 4.168 4.340 -0.001 0.000 0.202 124 Q C 2.480 178.438 176.000 -0.070 0.000 0.980 124 Q CA 1.312 57.069 55.803 -0.076 0.000 0.840 124 Q CB -0.096 28.579 28.738 -0.106 0.000 0.898 124 Q HN 0.320 nan 8.270 nan 0.000 0.424 125 L N 0.669 121.847 121.223 -0.076 0.000 2.081 125 L HA -0.244 4.096 4.340 -0.001 0.000 0.212 125 L C 2.460 179.318 176.870 -0.019 0.000 1.080 125 L CA 1.365 56.175 54.840 -0.049 0.000 0.754 125 L CB -0.491 41.553 42.059 -0.026 0.000 0.893 125 L HN 0.190 nan 8.230 nan 0.000 0.433 126 K N 0.034 120.423 120.400 -0.018 0.000 2.160 126 K HA -0.196 4.124 4.320 -0.001 0.000 0.206 126 K C 2.170 178.762 176.600 -0.012 0.000 1.047 126 K CA 1.838 58.119 56.287 -0.010 0.000 0.930 126 K CB -0.266 32.227 32.500 -0.012 0.000 0.720 126 K HN 0.456 nan 8.250 nan 0.000 0.450 127 S N -1.082 114.606 115.700 -0.020 0.000 2.593 127 S HA 0.106 4.576 4.470 -0.001 0.000 0.217 127 S C 1.334 175.925 174.600 -0.016 0.000 0.966 127 S CA 0.531 58.719 58.200 -0.019 0.000 0.914 127 S CB 0.500 63.685 63.200 -0.026 0.000 0.776 127 S HN 0.454 nan 8.310 nan 0.000 0.523 128 G N -0.207 108.585 108.800 -0.013 0.000 2.176 128 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.232 128 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.232 128 G C 0.132 175.027 174.900 -0.008 0.000 0.986 128 G CA 0.137 45.234 45.100 -0.003 0.000 0.643 128 G HN 0.661 nan 8.290 nan 0.000 0.522 129 T N 0.382 114.918 114.554 -0.030 0.000 2.908 129 T HA 0.778 5.127 4.350 -0.001 0.000 0.290 129 T C -0.169 174.475 174.700 -0.094 0.000 1.034 129 T CA 0.397 62.470 62.100 -0.045 0.000 1.010 129 T CB 1.978 70.819 68.868 -0.045 0.000 1.068 129 T HN 1.447 nan 8.240 nan 0.000 0.481 130 A N 1.872 124.618 122.820 -0.123 0.000 2.335 130 A HA 0.694 5.014 4.320 -0.001 0.000 0.304 130 A C -0.224 177.236 177.584 -0.206 0.000 1.118 130 A CA -0.730 51.157 52.037 -0.251 0.000 0.757 130 A CB 0.878 19.636 19.000 -0.404 0.000 1.188 130 A HN 0.674 nan 8.150 nan 0.000 0.460 131 S N 1.287 116.867 115.700 -0.200 0.000 2.442 131 S HA 0.538 5.008 4.470 -0.001 0.000 0.297 131 S C -0.117 174.389 174.600 -0.158 0.000 1.131 131 S CA -0.543 57.561 58.200 -0.160 0.000 1.092 131 S CB 1.272 64.408 63.200 -0.106 0.000 0.998 131 S HN 0.595 nan 8.310 nan 0.000 0.478 132 V N 3.699 123.515 119.914 -0.163 0.000 2.398 132 V HA 0.480 4.600 4.120 -0.001 0.000 0.286 132 V C -0.159 175.979 176.094 0.072 0.000 1.026 132 V CA -0.725 61.555 62.300 -0.034 0.000 0.868 132 V CB 1.412 33.197 31.823 -0.064 0.000 0.982 132 V HN 0.667 nan 8.190 nan 0.000 0.443 133 V N 3.667 123.796 119.914 0.358 0.000 2.513 133 V HA 0.419 4.539 4.120 -0.001 0.000 0.299 133 V C -0.189 176.330 176.094 0.708 0.000 1.035 133 V CA -0.464 62.124 62.300 0.480 0.000 0.889 133 V CB 1.821 33.838 31.823 0.324 0.000 0.988 133 V HN 1.031 nan 8.190 nan 0.000 0.440 134 c N 6.753 125.758 118.600 0.675 0.000 2.345 134 c HA 0.773 5.342 4.570 -0.001 0.000 0.323 134 c C -0.524 173.756 174.090 0.317 0.000 1.276 134 c CA -0.613 55.937 56.329 0.368 0.000 1.543 134 c CB 0.459 42.949 42.510 -0.034 0.000 2.211 134 c HN 0.826 nan 8.230 nan 0.000 0.493 135 L N 6.805 128.228 121.223 0.333 0.000 2.307 135 L HA 0.771 5.111 4.340 -0.001 0.000 0.284 135 L C -1.219 175.818 176.870 0.278 0.000 1.023 135 L CA -0.107 54.940 54.840 0.345 0.000 0.810 135 L CB 1.309 43.657 42.059 0.481 0.000 1.231 135 L HN 0.557 nan 8.230 nan 0.000 0.423 136 L N 5.167 126.535 121.223 0.240 0.000 2.319 136 L HA 0.523 4.863 4.340 -0.001 0.000 0.281 136 L C -0.450 176.656 176.870 0.394 0.000 1.005 136 L CA -0.199 54.762 54.840 0.202 0.000 0.828 136 L CB 1.146 43.190 42.059 -0.024 0.000 1.227 136 L HN 0.599 nan 8.230 nan 0.000 0.415 137 N N 2.233 121.156 118.700 0.371 0.000 2.408 137 N HA 0.381 5.121 4.740 -0.001 0.000 0.280 137 N C -0.573 175.115 175.510 0.298 0.000 1.002 137 N CA -0.348 52.900 53.050 0.329 0.000 0.907 137 N CB 0.686 39.368 38.487 0.326 0.000 1.161 137 N HN 0.464 nan 8.380 nan 0.000 0.488 138 N N 1.132 119.935 118.700 0.172 0.000 2.681 138 N HA -0.208 4.531 4.740 -0.001 0.000 0.259 138 N C -1.490 174.097 175.510 0.129 0.000 1.066 138 N CA 0.933 54.025 53.050 0.070 0.000 0.717 138 N CB -1.438 37.097 38.487 0.079 0.000 0.885 138 N HN 0.467 nan 8.380 nan 0.000 0.547 139 F N -1.832 118.155 119.950 0.062 0.000 2.594 139 F HA 0.847 5.374 4.527 -0.001 0.000 0.335 139 F C -0.251 175.700 175.800 0.251 0.000 1.058 139 F CA -1.365 56.647 58.000 0.020 0.000 0.981 139 F CB 1.308 40.109 39.000 -0.331 0.000 1.289 139 F HN 0.029 nan 8.300 nan 0.000 0.490 140 Y N 1.522 122.047 120.300 0.375 0.000 2.482 140 Y HA 0.512 5.062 4.550 -0.001 0.000 0.334 140 Y C -2.949 173.268 175.900 0.528 0.000 1.091 140 Y CA -2.303 56.039 58.100 0.404 0.000 1.027 140 Y CB 2.508 41.091 38.460 0.205 0.000 1.306 140 Y HN 0.481 nan 8.280 nan 0.000 0.446 141 P HA 0.227 nan 4.420 nan 0.000 0.279 141 P C 0.143 177.422 177.300 -0.036 0.000 1.282 141 P CA -0.147 62.583 63.100 -0.617 0.000 0.788 141 P CB 1.038 32.461 31.700 -0.462 0.000 1.139 142 R N -0.372 119.888 120.500 -0.400 0.000 2.139 142 R HA -0.158 4.182 4.340 -0.001 0.000 0.243 142 R C 0.133 176.447 176.300 0.023 0.000 1.145 142 R CA 1.401 57.209 56.100 -0.488 0.000 0.976 142 R CB -0.357 29.438 30.300 -0.842 0.000 0.866 142 R HN 0.498 nan 8.270 nan 0.000 0.449 143 E N -0.187 120.012 120.200 -0.003 0.000 2.324 143 E HA 0.309 4.659 4.350 -0.001 0.000 0.271 143 E C -1.082 175.573 176.600 0.090 0.000 1.028 143 E CA 0.504 56.908 56.400 0.006 0.000 0.890 143 E CB 1.561 31.224 29.700 -0.062 0.000 1.004 143 E HN 0.383 nan 8.360 nan 0.000 0.431 144 A N 3.428 126.264 122.820 0.027 0.000 2.577 144 A HA 0.546 4.866 4.320 -0.001 0.000 0.297 144 A C -1.259 176.285 177.584 -0.066 0.000 1.060 144 A CA -0.893 51.118 52.037 -0.042 0.000 0.697 144 A CB 1.409 20.241 19.000 -0.279 0.000 1.281 144 A HN 0.414 nan 8.150 nan 0.000 0.402 145 K N 1.879 122.230 120.400 -0.082 0.000 2.292 145 K HA 0.698 5.018 4.320 -0.001 0.000 0.257 145 K C -1.638 174.897 176.600 -0.109 0.000 0.940 145 K CA -0.433 55.810 56.287 -0.073 0.000 0.811 145 K CB 1.853 34.320 32.500 -0.056 0.000 1.120 145 K HN 0.486 nan 8.250 nan 0.000 0.428 146 V N 4.202 124.054 119.914 -0.103 0.000 2.459 146 V HA 0.285 4.405 4.120 -0.001 0.000 0.295 146 V C -0.505 175.500 176.094 -0.149 0.000 1.029 146 V CA -0.709 61.486 62.300 -0.175 0.000 0.874 146 V CB 1.447 33.165 31.823 -0.175 0.000 0.985 146 V HN 0.799 nan 8.190 nan 0.000 0.438 147 Q N 3.572 123.247 119.800 -0.209 0.000 2.333 147 Q HA 0.365 4.705 4.340 -0.001 0.000 0.268 147 Q C -1.765 174.121 176.000 -0.191 0.000 1.007 147 Q CA -0.595 55.136 55.803 -0.119 0.000 0.810 147 Q CB 1.527 30.216 28.738 -0.082 0.000 1.264 147 Q HN 0.745 nan 8.270 nan 0.000 0.452 148 W N 3.700 124.998 121.300 -0.003 0.000 2.351 148 W HA 0.421 5.081 4.660 -0.001 0.000 0.311 148 W C -0.038 176.461 176.519 -0.033 0.000 1.168 148 W CA -0.440 56.906 57.345 0.002 0.000 1.200 148 W CB 1.192 30.671 29.460 0.030 0.000 1.221 148 W HN 0.283 nan 8.180 nan 0.000 0.519 149 K N 2.387 122.908 120.400 0.202 0.000 2.378 149 K HA 0.600 4.920 4.320 -0.001 0.000 0.252 149 K C -1.424 175.152 176.600 -0.040 0.000 0.931 149 K CA -1.033 55.281 56.287 0.045 0.000 0.794 149 K CB 2.564 35.047 32.500 -0.029 0.000 1.181 149 K HN 0.131 nan 8.250 nan 0.000 0.425 150 V N 3.241 123.041 119.914 -0.190 0.000 2.376 150 V HA 0.103 4.222 4.120 -0.001 0.000 0.287 150 V C -0.493 175.335 176.094 -0.444 0.000 1.015 150 V CA -0.634 61.373 62.300 -0.489 0.000 0.834 150 V CB 1.239 32.726 31.823 -0.560 0.000 1.001 150 V HN 0.865 nan 8.190 nan 0.000 0.428 151 D N 4.429 124.596 120.400 -0.388 0.000 2.697 151 D HA -0.225 4.415 4.640 -0.001 0.000 0.238 151 D C 1.148 177.347 176.300 -0.168 0.000 1.152 151 D CA 1.204 55.065 54.000 -0.232 0.000 0.666 151 D CB -0.837 39.861 40.800 -0.171 0.000 1.037 151 D HN 0.905 nan 8.370 nan 0.000 0.423 152 N N -2.413 116.198 118.700 -0.148 0.000 2.765 152 N HA -0.291 4.449 4.740 -0.001 0.000 0.248 152 N C 0.027 175.481 175.510 -0.093 0.000 1.063 152 N CA 1.250 54.239 53.050 -0.102 0.000 0.862 152 N CB -0.567 37.876 38.487 -0.075 0.000 1.145 152 N HN 0.519 nan 8.380 nan 0.000 0.581 153 A N 1.108 123.852 122.820 -0.127 0.000 2.309 153 A HA 0.482 4.801 4.320 -0.001 0.000 0.290 153 A C 0.395 177.938 177.584 -0.069 0.000 1.206 153 A CA -0.323 51.652 52.037 -0.104 0.000 0.850 153 A CB 0.608 19.519 19.000 -0.148 0.000 1.118 153 A HN 0.338 nan 8.150 nan 0.000 0.523 154 L N 2.900 124.103 121.223 -0.034 0.000 2.410 154 L HA 0.182 4.521 4.340 -0.001 0.000 0.273 154 L C -0.103 176.778 176.870 0.018 0.000 1.144 154 L CA -0.274 54.567 54.840 0.003 0.000 0.863 154 L CB 0.609 42.670 42.059 0.003 0.000 1.140 154 L HN 0.636 nan 8.230 nan 0.000 0.463 155 Q N 3.826 123.666 119.800 0.067 0.000 2.279 155 Q HA 0.276 4.615 4.340 -0.001 0.000 0.256 155 Q C -0.749 175.298 176.000 0.079 0.000 0.937 155 Q CA -0.027 55.816 55.803 0.067 0.000 0.933 155 Q CB 1.681 30.479 28.738 0.101 0.000 1.189 155 Q HN 0.609 nan 8.270 nan 0.000 0.417 156 S N 0.501 116.228 115.700 0.044 0.000 2.733 156 S HA 0.567 5.037 4.470 -0.001 0.000 0.294 156 S C 0.471 175.089 174.600 0.030 0.000 1.149 156 S CA 0.374 58.600 58.200 0.043 0.000 1.034 156 S CB 0.577 63.794 63.200 0.030 0.000 1.015 156 S HN 0.863 nan 8.310 nan 0.000 0.486 157 G N 4.306 113.127 108.800 0.036 0.000 2.175 157 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.244 157 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.244 157 G C 0.241 175.149 174.900 0.013 0.000 0.982 157 G CA 0.371 45.485 45.100 0.024 0.000 0.641 157 G HN 1.010 nan 8.290 nan 0.000 0.527 158 N N 0.391 119.093 118.700 0.004 0.000 2.275 158 N HA 0.345 5.085 4.740 -0.001 0.000 0.236 158 N C 0.347 175.822 175.510 -0.059 0.000 1.154 158 N CA 0.641 53.675 53.050 -0.026 0.000 0.866 158 N CB 0.268 38.734 38.487 -0.034 0.000 1.093 158 N HN 0.900 nan 8.380 nan 0.000 0.515 159 S N -1.021 114.668 115.700 -0.018 0.000 2.599 159 S HA 0.623 5.093 4.470 -0.001 0.000 0.294 159 S C -0.730 173.898 174.600 0.046 0.000 1.094 159 S CA -0.721 57.474 58.200 -0.009 0.000 0.931 159 S CB 2.404 65.647 63.200 0.071 0.000 1.093 159 S HN 0.149 nan 8.310 nan 0.000 0.488 160 Q N 0.390 120.226 119.800 0.060 0.000 2.389 160 Q HA 0.514 4.853 4.340 -0.001 0.000 0.277 160 Q C -1.327 174.736 176.000 0.105 0.000 1.082 160 Q CA -0.718 55.127 55.803 0.068 0.000 0.810 160 Q CB 2.621 31.382 28.738 0.039 0.000 1.374 160 Q HN 0.899 nan 8.270 nan 0.000 0.422 161 E N -0.212 120.047 120.200 0.098 0.000 2.369 161 E HA 0.771 5.121 4.350 -0.001 0.000 0.270 161 E C -1.235 175.416 176.600 0.086 0.000 0.909 161 E CA -0.857 55.611 56.400 0.113 0.000 0.775 161 E CB 2.091 31.868 29.700 0.127 0.000 1.270 161 E HN 0.526 nan 8.360 nan 0.000 0.445 162 S N 0.209 115.965 115.700 0.094 0.000 2.618 162 S HA 0.710 5.179 4.470 -0.001 0.000 0.277 162 S C -1.104 173.556 174.600 0.101 0.000 1.138 162 S CA -0.768 57.480 58.200 0.080 0.000 0.844 162 S CB 1.664 64.900 63.200 0.061 0.000 1.127 162 S HN 0.418 nan 8.310 nan 0.000 0.474 163 V N 1.901 121.868 119.914 0.089 0.000 2.709 163 V HA 0.641 4.761 4.120 -0.001 0.000 0.308 163 V C 0.482 176.639 176.094 0.104 0.000 1.062 163 V CA -0.475 61.891 62.300 0.110 0.000 0.901 163 V CB 1.951 33.824 31.823 0.083 0.000 1.003 163 V HN 1.204 nan 8.190 nan 0.000 0.425 164 T N 0.819 115.442 114.554 0.114 0.000 2.813 164 T HA 0.394 4.743 4.350 -0.001 0.000 0.297 164 T C 0.034 174.825 174.700 0.153 0.000 1.036 164 T CA -0.614 61.545 62.100 0.097 0.000 1.044 164 T CB 0.924 69.826 68.868 0.056 0.000 0.993 164 T HN 0.565 nan 8.240 nan 0.000 0.535 165 E N 0.738 120.999 120.200 0.103 0.000 2.392 165 E HA 0.100 4.450 4.350 -0.001 0.000 0.256 165 E C 0.313 176.899 176.600 -0.022 0.000 1.145 165 E CA -0.297 56.170 56.400 0.111 0.000 0.929 165 E CB 0.374 30.119 29.700 0.075 0.000 0.998 165 E HN 0.707 nan 8.360 nan 0.000 0.442 166 Q N 1.000 120.719 119.800 -0.134 0.000 2.283 166 Q HA -0.111 4.229 4.340 -0.001 0.000 0.301 166 Q C -0.552 175.325 176.000 -0.205 0.000 1.063 166 Q CA 0.490 56.058 55.803 -0.392 0.000 0.952 166 Q CB 0.330 28.899 28.738 -0.281 0.000 1.166 166 Q HN 0.300 nan 8.270 nan 0.000 0.381 167 D N 0.525 120.788 120.400 -0.228 0.000 2.389 167 D HA -0.021 4.618 4.640 -0.001 0.000 0.247 167 D C 0.746 176.985 176.300 -0.102 0.000 1.128 167 D CA 0.296 54.218 54.000 -0.129 0.000 0.884 167 D CB 0.863 41.591 40.800 -0.119 0.000 1.194 167 D HN 0.515 nan 8.370 nan 0.000 0.441 168 S N 2.617 118.283 115.700 -0.057 0.000 2.595 168 S HA -0.074 4.395 4.470 -0.001 0.000 0.235 168 S C 1.305 175.881 174.600 -0.041 0.000 0.974 168 S CA 0.633 58.811 58.200 -0.035 0.000 0.942 168 S CB 0.046 63.241 63.200 -0.008 0.000 0.766 168 S HN 0.486 nan 8.310 nan 0.000 0.536 169 K N 0.697 121.064 120.400 -0.053 0.000 2.344 169 K HA 0.114 4.434 4.320 -0.001 0.000 0.200 169 K C 0.607 177.169 176.600 -0.064 0.000 1.132 169 K CA 0.947 57.206 56.287 -0.047 0.000 0.935 169 K CB 0.400 32.881 32.500 -0.031 0.000 1.089 169 K HN 0.498 nan 8.250 nan 0.000 0.496 170 D N -1.711 118.639 120.400 -0.082 0.000 2.520 170 D HA 0.118 4.758 4.640 -0.001 0.000 0.223 170 D C -0.253 175.962 176.300 -0.143 0.000 1.186 170 D CA -0.060 53.885 54.000 -0.093 0.000 0.821 170 D CB 0.728 41.493 40.800 -0.058 0.000 1.072 170 D HN -0.109 nan 8.370 nan 0.000 0.518 171 S N -0.714 114.880 115.700 -0.176 0.000 3.380 171 S HA -0.193 4.276 4.470 -0.001 0.000 0.300 171 S C 0.654 175.096 174.600 -0.264 0.000 1.255 171 S CA 1.146 59.199 58.200 -0.245 0.000 0.963 171 S CB -2.596 60.423 63.200 -0.302 0.000 1.106 171 S HN 0.853 nan 8.310 nan 0.000 0.629 172 T N -1.212 113.204 114.554 -0.229 0.000 2.862 172 T HA 0.726 5.076 4.350 -0.001 0.000 0.276 172 T C -0.131 174.278 174.700 -0.486 0.000 0.974 172 T CA -0.559 61.414 62.100 -0.211 0.000 0.966 172 T CB 0.867 69.682 68.868 -0.089 0.000 1.072 172 T HN 0.193 nan 8.240 nan 0.000 0.538 173 Y N -0.868 119.197 120.300 -0.392 0.000 2.621 173 Y HA 0.672 5.222 4.550 -0.001 0.000 0.334 173 Y C 0.601 176.076 175.900 -0.708 0.000 1.074 173 Y CA -0.930 56.850 58.100 -0.533 0.000 1.149 173 Y CB 2.384 40.439 38.460 -0.675 0.000 1.302 173 Y HN 0.741 nan 8.280 nan 0.000 0.501 174 S N 1.207 116.808 115.700 -0.166 0.000 2.595 174 S HA 0.706 5.176 4.470 -0.001 0.000 0.281 174 S C -1.793 172.956 174.600 0.247 0.000 1.117 174 S CA -0.783 57.464 58.200 0.079 0.000 0.873 174 S CB 1.900 65.164 63.200 0.106 0.000 1.108 174 S HN 0.557 nan 8.310 nan 0.000 0.477 175 L N 1.448 122.922 121.223 0.418 0.000 2.431 175 L HA 0.776 5.116 4.340 -0.001 0.000 0.266 175 L C -0.867 176.145 176.870 0.237 0.000 0.978 175 L CA -0.135 54.895 54.840 0.317 0.000 0.822 175 L CB 2.077 44.355 42.059 0.365 0.000 1.310 175 L HN 0.659 nan 8.230 nan 0.000 0.409 176 S N 2.225 118.039 115.700 0.191 0.000 2.482 176 S HA 0.700 5.170 4.470 -0.001 0.000 0.303 176 S C -1.077 173.643 174.600 0.200 0.000 1.091 176 S CA -0.386 57.929 58.200 0.191 0.000 1.057 176 S CB 1.587 64.874 63.200 0.145 0.000 1.031 176 S HN 0.660 nan 8.310 nan 0.000 0.485 177 S N 3.032 118.893 115.700 0.270 0.000 2.594 177 S HA 0.663 5.133 4.470 -0.001 0.000 0.296 177 S C -1.110 173.736 174.600 0.411 0.000 1.124 177 S CA -0.430 57.974 58.200 0.340 0.000 1.011 177 S CB 1.318 64.770 63.200 0.421 0.000 1.016 177 S HN 0.687 nan 8.310 nan 0.000 0.485 178 T N 5.125 119.819 114.554 0.233 0.000 2.786 178 T HA 0.421 4.770 4.350 -0.001 0.000 0.283 178 T C -0.687 173.934 174.700 -0.133 0.000 0.992 178 T CA -0.391 61.754 62.100 0.076 0.000 0.954 178 T CB 0.946 69.832 68.868 0.030 0.000 0.934 178 T HN 0.576 nan 8.240 nan 0.000 0.440 179 L N 4.317 125.246 121.223 -0.490 0.000 2.281 179 L HA 0.493 4.832 4.340 -0.001 0.000 0.285 179 L C -0.033 176.633 176.870 -0.341 0.000 1.074 179 L CA 0.297 54.730 54.840 -0.679 0.000 0.817 179 L CB 0.712 41.924 42.059 -1.413 0.000 1.168 179 L HN 0.565 nan 8.230 nan 0.000 0.434 180 T N 6.424 120.854 114.554 -0.207 0.000 2.767 180 T HA 0.652 5.001 4.350 -0.001 0.000 0.284 180 T C -0.519 174.137 174.700 -0.074 0.000 0.973 180 T CA -0.473 61.554 62.100 -0.122 0.000 0.996 180 T CB 0.909 69.730 68.868 -0.078 0.000 0.927 180 T HN 0.281 nan 8.240 nan 0.000 0.456 181 L N 1.969 123.168 121.223 -0.039 0.000 2.303 181 L HA 0.637 4.976 4.340 -0.001 0.000 0.256 181 L C 0.747 177.635 176.870 0.031 0.000 1.034 181 L CA -1.109 53.751 54.840 0.033 0.000 0.832 181 L CB 1.344 43.486 42.059 0.138 0.000 1.403 181 L HN 0.772 nan 8.230 nan 0.000 0.419 182 S N -0.471 115.265 115.700 0.061 0.000 2.585 182 S HA 0.166 4.636 4.470 -0.001 0.000 0.273 182 S C 1.029 175.684 174.600 0.093 0.000 1.339 182 S CA -0.233 57.999 58.200 0.055 0.000 1.028 182 S CB 1.158 64.391 63.200 0.056 0.000 0.906 182 S HN 0.723 nan 8.310 nan 0.000 0.528 183 K N 1.602 122.042 120.400 0.068 0.000 2.074 183 K HA -0.203 4.117 4.320 -0.001 0.000 0.209 183 K C 2.148 178.840 176.600 0.155 0.000 1.048 183 K CA 1.570 57.924 56.287 0.112 0.000 0.926 183 K CB -0.949 31.589 32.500 0.063 0.000 0.713 183 K HN 0.795 nan 8.250 nan 0.000 0.444 184 A N 1.449 124.327 122.820 0.098 0.000 1.908 184 A HA -0.213 4.107 4.320 -0.001 0.000 0.218 184 A C 1.655 179.289 177.584 0.083 0.000 1.181 184 A CA 2.175 54.256 52.037 0.073 0.000 0.627 184 A CB -0.652 18.375 19.000 0.046 0.000 0.818 184 A HN 0.476 nan 8.150 nan 0.000 0.445 185 D N -2.031 118.444 120.400 0.125 0.000 2.123 185 D HA -0.105 4.534 4.640 -0.001 0.000 0.200 185 D C 1.680 178.139 176.300 0.266 0.000 0.976 185 D CA 1.340 55.442 54.000 0.170 0.000 0.831 185 D CB -0.483 40.437 40.800 0.200 0.000 0.974 185 D HN 0.553 nan 8.370 nan 0.000 0.469 186 Y N 1.987 122.393 120.300 0.177 0.000 2.114 186 Y HA -0.223 4.327 4.550 -0.001 0.000 0.282 186 Y C 1.663 177.697 175.900 0.223 0.000 1.165 186 Y CA 1.747 59.989 58.100 0.238 0.000 1.148 186 Y CB -0.163 38.346 38.460 0.082 0.000 0.972 186 Y HN 0.025 nan 8.280 nan 0.000 0.504 187 E N -0.246 119.992 120.200 0.063 0.000 2.516 187 E HA -0.118 4.231 4.350 -0.001 0.000 0.199 187 E C 1.613 178.145 176.600 -0.113 0.000 1.069 187 E CA 0.479 56.844 56.400 -0.058 0.000 0.876 187 E CB -0.061 29.657 29.700 0.030 0.000 0.843 187 E HN 0.546 nan 8.360 nan 0.000 0.530 188 K N 0.057 120.344 120.400 -0.187 0.000 2.426 188 K HA 0.052 4.372 4.320 -0.001 0.000 0.193 188 K C 0.048 176.286 176.600 -0.603 0.000 1.028 188 K CA 0.470 56.504 56.287 -0.422 0.000 1.047 188 K CB 0.253 32.408 32.500 -0.575 0.000 0.821 188 K HN 0.205 nan 8.250 nan 0.000 0.513 189 H N -1.657 117.389 119.070 -0.040 0.000 2.865 189 H HA 0.178 4.733 4.556 -0.001 0.000 0.372 189 H C 0.444 175.728 175.328 -0.074 0.000 1.173 189 H CA -0.824 55.163 56.048 -0.102 0.000 1.147 189 H CB 2.033 31.661 29.762 -0.223 0.000 1.805 189 H HN -0.287 nan 8.280 nan 0.000 0.553 190 K N 0.416 120.819 120.400 0.005 0.000 2.216 190 K HA 0.222 4.541 4.320 -0.001 0.000 0.207 190 K C -0.465 176.121 176.600 -0.023 0.000 1.041 190 K CA 0.500 56.796 56.287 0.015 0.000 0.966 190 K CB 0.449 32.946 32.500 -0.006 0.000 0.955 190 K HN 0.346 nan 8.250 nan 0.000 0.468 191 V N 3.116 122.910 119.914 -0.200 0.000 2.348 191 V HA 0.303 4.423 4.120 -0.001 0.000 0.270 191 V C -1.047 174.766 176.094 -0.469 0.000 1.037 191 V CA -0.654 61.506 62.300 -0.233 0.000 0.872 191 V CB 0.332 32.060 31.823 -0.159 0.000 1.002 191 V HN 0.125 nan 8.190 nan 0.000 0.464 192 Y N 3.074 123.096 120.300 -0.465 0.000 2.331 192 Y HA 0.734 5.284 4.550 -0.001 0.000 0.338 192 Y C 0.394 176.138 175.900 -0.260 0.000 0.992 192 Y CA -0.487 57.371 58.100 -0.402 0.000 1.121 192 Y CB 1.925 39.967 38.460 -0.697 0.000 1.184 192 Y HN 0.697 nan 8.280 nan 0.000 0.469 193 A N 2.277 125.146 122.820 0.081 0.000 2.427 193 A HA 0.611 4.931 4.320 -0.001 0.000 0.298 193 A C -1.616 175.919 177.584 -0.083 0.000 1.036 193 A CA -0.704 51.330 52.037 -0.005 0.000 0.701 193 A CB 0.976 19.937 19.000 -0.064 0.000 1.250 193 A HN 0.842 nan 8.150 nan 0.000 0.412 194 c N 2.512 120.942 118.600 -0.283 0.000 2.301 194 c HA 0.712 5.282 4.570 -0.001 0.000 0.323 194 c C -0.280 173.589 174.090 -0.369 0.000 1.265 194 c CA -0.316 55.637 56.329 -0.626 0.000 1.503 194 c CB -0.075 41.921 42.510 -0.856 0.000 2.195 194 c HN 0.897 nan 8.230 nan 0.000 0.477 195 E N 4.759 124.765 120.200 -0.324 0.000 2.133 195 E HA 0.583 4.933 4.350 -0.001 0.000 0.274 195 E C -1.327 175.145 176.600 -0.212 0.000 0.930 195 E CA -0.313 55.958 56.400 -0.214 0.000 0.770 195 E CB 1.563 31.173 29.700 -0.149 0.000 1.104 195 E HN 0.639 nan 8.360 nan 0.000 0.403 196 V N 3.976 123.779 119.914 -0.184 0.000 2.459 196 V HA 0.343 4.463 4.120 -0.001 0.000 0.295 196 V C 0.119 176.140 176.094 -0.121 0.000 1.029 196 V CA -0.623 61.573 62.300 -0.174 0.000 0.874 196 V CB 1.700 33.402 31.823 -0.201 0.000 0.985 196 V HN 0.831 nan 8.190 nan 0.000 0.438 197 T N 1.377 115.870 114.554 -0.102 0.000 2.823 197 T HA 0.781 5.131 4.350 -0.001 0.000 0.279 197 T C -0.857 173.832 174.700 -0.019 0.000 0.998 197 T CA -0.645 61.418 62.100 -0.061 0.000 0.994 197 T CB 1.533 70.364 68.868 -0.061 0.000 0.960 197 T HN 0.894 nan 8.240 nan 0.000 0.448 198 H N 0.323 119.321 119.070 -0.119 0.000 3.094 198 H HA 0.310 4.865 4.556 -0.001 0.000 0.346 198 H C 0.742 176.039 175.328 -0.052 0.000 1.238 198 H CA -0.540 55.440 56.048 -0.114 0.000 1.209 198 H CB 1.994 31.648 29.762 -0.180 0.000 1.911 198 H HN 0.663 nan 8.280 nan 0.000 0.540 199 Q N 2.392 121.845 119.800 -0.580 0.000 2.217 199 Q HA -0.120 4.220 4.340 -0.001 0.000 0.209 199 Q C 1.496 177.436 176.000 -0.100 0.000 0.988 199 Q CA 1.872 57.492 55.803 -0.305 0.000 0.878 199 Q CB -0.257 28.284 28.738 -0.329 0.000 0.909 199 Q HN 0.886 nan 8.270 nan 0.000 0.424 200 G N -0.243 108.592 108.800 0.057 0.000 2.776 200 G HA2 0.053 4.012 3.960 -0.001 0.000 0.209 200 G HA3 0.053 4.012 3.960 -0.001 0.000 0.209 200 G C 0.237 175.215 174.900 0.130 0.000 1.145 200 G CA 0.013 45.239 45.100 0.210 0.000 0.791 200 G HN 0.145 nan 8.290 nan 0.000 0.530 201 L N 1.017 122.291 121.223 0.085 0.000 2.325 201 L HA 0.237 4.576 4.340 -0.001 0.000 0.281 201 L C 1.496 178.371 176.870 0.007 0.000 1.004 201 L CA -0.646 54.216 54.840 0.037 0.000 0.823 201 L CB 2.098 44.171 42.059 0.024 0.000 1.236 201 L HN 0.127 nan 8.230 nan 0.000 0.415 202 S N 0.706 116.408 115.700 0.002 0.000 2.382 202 S HA -0.076 4.394 4.470 -0.001 0.000 0.228 202 S C 0.757 175.348 174.600 -0.015 0.000 1.027 202 S CA 0.741 58.937 58.200 -0.007 0.000 0.991 202 S CB -0.260 62.937 63.200 -0.005 0.000 0.823 202 S HN 0.693 nan 8.310 nan 0.000 0.469 203 S N 0.794 116.482 115.700 -0.019 0.000 2.549 203 S HA 0.687 5.157 4.470 -0.001 0.000 0.280 203 S C -3.382 171.196 174.600 -0.035 0.000 1.109 203 S CA -1.870 56.314 58.200 -0.027 0.000 0.905 203 S CB 1.187 64.371 63.200 -0.027 0.000 1.081 203 S HN -0.028 nan 8.310 nan 0.000 0.477 204 P HA 0.129 nan 4.420 nan 0.000 0.264 204 P C -1.001 176.258 177.300 -0.069 0.000 1.173 204 P CA -0.159 62.906 63.100 -0.060 0.000 0.761 204 P CB 0.290 31.952 31.700 -0.064 0.000 0.794 205 V N 3.534 123.395 119.914 -0.087 0.000 2.459 205 V HA 0.380 4.500 4.120 -0.001 0.000 0.295 205 V C 0.174 176.195 176.094 -0.122 0.000 1.029 205 V CA -0.136 62.104 62.300 -0.100 0.000 0.874 205 V CB 1.946 33.703 31.823 -0.110 0.000 0.985 205 V HN 0.519 nan 8.190 nan 0.000 0.438 206 T N 5.185 119.672 114.554 -0.112 0.000 2.812 206 T HA 0.495 4.844 4.350 -0.001 0.000 0.282 206 T C -0.549 174.084 174.700 -0.112 0.000 0.990 206 T CA -0.868 61.160 62.100 -0.120 0.000 0.960 206 T CB 1.264 70.074 68.868 -0.097 0.000 0.948 206 T HN 0.377 nan 8.240 nan 0.000 0.438 207 K N 2.573 122.899 120.400 -0.124 0.000 2.206 207 K HA 0.714 5.034 4.320 -0.001 0.000 0.264 207 K C -0.085 176.498 176.600 -0.029 0.000 0.967 207 K CA -0.637 55.601 56.287 -0.083 0.000 0.844 207 K CB 1.853 34.289 32.500 -0.106 0.000 1.099 207 K HN 0.803 nan 8.250 nan 0.000 0.441 208 S N 1.412 117.126 115.700 0.022 0.000 2.661 208 S HA 0.856 5.325 4.470 -0.001 0.000 0.285 208 S C -0.653 174.053 174.600 0.177 0.000 1.138 208 S CA -0.878 57.349 58.200 0.045 0.000 0.855 208 S CB 1.218 64.402 63.200 -0.027 0.000 1.136 208 S HN 0.479 nan 8.310 nan 0.000 0.484 209 F N -1.034 119.000 119.950 0.140 0.000 2.643 209 F HA 0.723 5.250 4.527 -0.001 0.000 0.314 209 F C -1.236 174.668 175.800 0.174 0.000 1.096 209 F CA -1.130 56.948 58.000 0.131 0.000 0.953 209 F CB 1.093 40.171 39.000 0.130 0.000 1.345 209 F HN 0.457 nan 8.300 nan 0.000 0.468 210 N N 1.737 120.630 118.700 0.322 0.000 2.408 210 N HA 0.248 4.987 4.740 -0.001 0.000 0.280 210 N C -0.994 174.755 175.510 0.399 0.000 1.002 210 N CA -0.654 52.535 53.050 0.231 0.000 0.907 210 N CB 2.102 40.672 38.487 0.139 0.000 1.161 210 N HN 0.701 nan 8.380 nan 0.000 0.488 211 R N 1.390 122.108 120.500 0.364 0.000 2.458 211 R HA 0.216 4.556 4.340 -0.001 0.000 0.303 211 R C 0.825 177.233 176.300 0.179 0.000 1.013 211 R CA 1.162 57.451 56.100 0.316 0.000 1.026 211 R CB -0.277 30.062 30.300 0.066 0.000 0.948 211 R HN 0.853 nan 8.270 nan 0.000 0.417 212 G N 3.517 112.417 108.800 0.167 0.000 2.981 212 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.198 212 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.198 212 G C -0.155 174.806 174.900 0.102 0.000 1.806 212 G CA -0.134 45.031 45.100 0.108 0.000 1.374 212 G HN 0.591 nan 8.290 nan 0.000 0.555 213 E N 0.000 120.271 120.200 0.119 0.000 2.725 213 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 213 E CA 0.000 56.460 56.400 0.101 0.000 0.976 213 E CB 0.000 29.770 29.700 0.116 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440