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 2gyc_1_J DATA FIRST_RESID 4 DATA SEQUENCE NTLSPAEGSK KAGKRLGRGI GSGLGKTGGR GHKGQKSRSG GGVRRGFEGG DATA SEQUENCE QMPLYRRLPK FGFTSRKAAI TAEIRLSDLA KVEGGVVDLN TLKAANIIGI DATA SEQUENCE QIEFAKVILA GEVTTPVTVR GLRVTKGARA AIEAAGGKIE 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.510 175.510 0.000 0.000 1.280 4 N CA 0.000 53.050 53.050 0.000 0.000 0.885 4 N CB 0.000 38.487 38.487 0.000 0.000 1.341 5 T N 1.937 116.491 114.554 0.000 0.000 3.148 5 T HA 0.261 4.611 4.350 -0.000 0.000 0.253 5 T C 0.565 175.265 174.700 0.000 0.000 1.134 5 T CA -0.077 62.023 62.100 0.000 0.000 1.051 5 T CB -0.795 68.073 68.868 0.000 0.000 0.959 5 T HN 0.290 nan 8.240 nan 0.000 0.525 6 L N 1.373 122.596 121.223 0.000 0.000 2.371 6 L HA 0.609 4.949 4.340 -0.000 0.000 0.272 6 L C 0.457 177.327 176.870 0.000 0.000 1.124 6 L CA -0.987 53.853 54.840 0.000 0.000 0.816 6 L CB 0.465 42.524 42.059 0.000 0.000 1.129 6 L HN 0.044 nan 8.230 nan 0.000 0.448 7 S N 2.773 118.473 115.700 0.000 0.000 2.571 7 S HA 0.192 4.661 4.470 -0.000 0.000 0.297 7 S C -1.695 172.905 174.600 0.000 0.000 1.234 7 S CA -1.061 57.139 58.200 0.000 0.000 1.120 7 S CB -0.639 62.562 63.200 0.000 0.000 0.923 7 S HN 0.713 nan 8.310 nan 0.000 0.504 8 P HA 0.089 nan 4.420 nan 0.000 0.265 8 P C 0.988 178.288 177.300 0.000 0.000 1.187 8 P CA -0.004 63.096 63.100 0.000 0.000 0.766 8 P CB 0.546 32.246 31.700 0.000 0.000 0.820 9 A N 1.515 124.335 122.820 0.000 0.000 2.093 9 A HA -0.179 4.141 4.320 -0.000 0.000 0.222 9 A C 0.913 178.497 177.584 0.000 0.000 1.162 9 A CA 1.988 54.025 52.037 0.000 0.000 0.655 9 A CB -0.678 18.323 19.000 0.000 0.000 0.805 9 A HN 0.724 nan 8.150 nan 0.000 0.461 10 E N -5.500 114.700 120.200 0.000 0.000 2.154 10 E HA 0.437 4.787 4.350 -0.000 0.000 0.253 10 E C -0.658 175.942 176.600 0.000 0.000 1.475 10 E CA 0.529 56.929 56.400 0.000 0.000 0.933 10 E CB -0.149 29.551 29.700 0.000 0.000 1.511 10 E HN 1.380 nan 8.360 nan 0.000 0.467 11 G N 0.179 108.979 108.800 0.000 0.000 2.949 11 G HA2 0.423 4.383 3.960 -0.000 0.000 0.658 11 G HA3 0.423 4.383 3.960 -0.000 0.000 0.658 11 G C -0.246 174.654 174.900 0.000 0.000 1.194 11 G CA 0.552 45.652 45.100 -0.000 0.000 1.204 11 G HN 0.740 nan 8.290 nan 0.000 0.524 12 S N 1.075 116.775 115.700 -0.000 0.000 6.205 12 S HA 0.364 4.833 4.470 -0.000 0.000 0.117 12 S C 1.658 176.258 174.600 -0.000 0.000 1.381 12 S CA 1.122 59.322 58.200 0.000 0.000 1.069 12 S CB -0.367 62.833 63.200 0.000 0.000 1.846 12 S HN 0.796 nan 8.310 nan 0.000 0.610 13 K N 2.216 122.616 120.400 0.000 0.000 2.218 13 K HA 0.239 4.558 4.320 -0.000 0.000 0.222 13 K C 0.786 177.386 176.600 -0.000 0.000 1.030 13 K CA 0.532 56.819 56.287 -0.000 0.000 0.946 13 K CB -1.401 31.099 32.500 0.000 0.000 1.000 13 K HN 0.517 nan 8.250 nan 0.000 0.461 14 K N 2.119 122.519 120.400 -0.000 0.000 3.271 14 K HA 0.293 4.613 4.320 -0.000 0.000 0.281 14 K C -0.315 176.285 176.600 -0.000 0.000 1.000 14 K CA -0.077 56.210 56.287 -0.000 0.000 1.087 14 K CB -0.472 32.028 32.500 -0.000 0.000 1.214 14 K HN 0.295 nan 8.250 nan 0.000 0.313 15 A N 1.016 123.836 122.820 -0.000 0.000 2.337 15 A HA 0.823 5.143 4.320 -0.000 0.000 0.329 15 A C 0.486 178.069 177.584 -0.000 0.000 1.146 15 A CA 0.018 52.055 52.037 -0.000 0.000 0.800 15 A CB 1.210 20.210 19.000 -0.000 0.000 1.220 15 A HN 0.715 nan 8.150 nan 0.000 0.472 16 G N 1.358 110.158 108.800 -0.000 0.000 2.342 16 G HA2 0.089 4.049 3.960 -0.000 0.000 0.220 16 G HA3 0.089 4.049 3.960 -0.000 0.000 0.220 16 G C -0.914 173.986 174.900 -0.000 0.000 1.243 16 G CA -0.686 44.414 45.100 -0.000 0.000 1.083 16 G HN 0.747 nan 8.290 nan 0.000 0.500 17 K N 0.498 120.898 120.400 -0.001 0.000 2.177 17 K HA 0.668 4.988 4.320 -0.000 0.000 0.238 17 K C 0.814 177.414 176.600 -0.001 0.000 1.015 17 K CA -0.564 55.723 56.287 -0.001 0.000 0.922 17 K CB 1.261 33.760 32.500 -0.001 0.000 1.127 17 K HN 0.656 nan 8.250 nan 0.000 0.469 18 R N -0.108 120.391 120.500 -0.001 0.000 2.618 18 R HA 0.355 4.695 4.340 -0.000 0.000 0.108 18 R C 1.308 177.608 176.300 -0.001 0.000 1.220 18 R CA -0.664 55.436 56.100 -0.001 0.000 1.020 18 R CB -0.641 29.659 30.300 -0.001 0.000 0.950 18 R HN 0.331 nan 8.270 nan 0.000 0.397 19 L N -0.538 120.684 121.223 -0.001 0.000 3.013 19 L HA 0.444 4.784 4.340 -0.000 0.000 0.181 19 L C 0.891 177.761 176.870 -0.001 0.000 1.369 19 L CA 1.257 56.096 54.840 -0.001 0.000 1.743 19 L CB -0.585 41.473 42.059 -0.001 0.000 1.790 19 L HN 0.645 nan 8.230 nan 0.000 0.899 20 G N -0.892 107.907 108.800 -0.001 0.000 3.008 20 G HA2 0.352 4.312 3.960 -0.000 0.000 0.181 20 G HA3 0.352 4.312 3.960 -0.000 0.000 0.181 20 G C -0.796 174.103 174.900 -0.001 0.000 1.309 20 G CA -0.522 44.577 45.100 -0.002 0.000 1.009 20 G HN 0.300 nan 8.290 nan 0.000 0.584 21 R N -0.028 120.471 120.500 -0.001 0.000 2.705 21 R HA 0.201 4.541 4.340 -0.000 0.000 0.264 21 R C 1.082 177.381 176.300 -0.001 0.000 0.988 21 R CA 0.339 56.438 56.100 -0.001 0.000 1.103 21 R CB -0.533 29.766 30.300 -0.002 0.000 0.950 21 R HN 0.735 nan 8.270 nan 0.000 0.427 22 G N 5.711 114.510 108.800 -0.001 0.000 2.384 22 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.289 22 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.289 22 G C 0.038 174.938 174.900 -0.001 0.000 0.823 22 G CA -0.266 44.833 45.100 -0.001 0.000 1.740 22 G HN 0.477 nan 8.290 nan 0.000 0.422 23 I N 2.823 123.392 120.570 -0.001 0.000 2.517 23 I HA 0.050 4.220 4.170 -0.000 0.000 0.285 23 I C 1.756 177.872 176.117 -0.001 0.000 1.106 23 I CA 0.028 61.327 61.300 -0.001 0.000 1.402 23 I CB 0.303 38.303 38.000 -0.001 0.000 1.399 23 I HN 0.415 nan 8.210 nan 0.000 0.535 24 G N 6.048 114.847 108.800 -0.001 0.000 2.771 24 G HA2 -0.160 3.799 3.960 -0.000 0.000 0.214 24 G HA3 -0.160 3.799 3.960 -0.000 0.000 0.214 24 G C 0.817 175.717 174.900 -0.001 0.000 1.331 24 G CA 1.230 46.329 45.100 -0.001 0.000 0.812 24 G HN 0.675 nan 8.290 nan 0.000 0.628 25 S N -1.200 114.500 115.700 -0.001 0.000 2.993 25 S HA 0.668 5.138 4.470 -0.000 0.000 0.281 25 S C 0.898 175.498 174.600 -0.001 0.000 1.033 25 S CA 0.190 58.390 58.200 -0.000 0.000 0.950 25 S CB 0.711 63.911 63.200 -0.000 0.000 1.349 25 S HN 0.915 nan 8.310 nan 0.000 0.652 26 G N 0.343 109.143 108.800 -0.000 0.000 2.785 26 G HA2 0.325 4.285 3.960 -0.000 0.000 0.256 26 G HA3 0.325 4.285 3.960 -0.000 0.000 0.256 26 G C 0.142 175.042 174.900 -0.001 0.000 1.248 26 G CA -0.617 44.483 45.100 -0.000 0.000 0.914 26 G HN 0.853 nan 8.290 nan 0.000 0.580 27 L N 0.198 121.421 121.223 -0.001 0.000 2.605 27 L HA 0.098 4.438 4.340 -0.000 0.000 0.296 27 L C 1.485 178.354 176.870 -0.001 0.000 1.255 27 L CA 0.111 54.950 54.840 -0.001 0.000 0.879 27 L CB -0.801 41.257 42.059 -0.001 0.000 1.124 27 L HN 0.580 nan 8.230 nan 0.000 0.507 28 G N 2.103 110.902 108.800 -0.002 0.000 2.441 28 G HA2 0.312 4.272 3.960 -0.000 0.000 0.243 28 G HA3 0.312 4.272 3.960 -0.000 0.000 0.243 28 G C 0.005 174.904 174.900 -0.002 0.000 1.281 28 G CA -0.546 44.553 45.100 -0.002 0.000 0.854 28 G HN 0.755 nan 8.290 nan 0.000 0.560 29 K N -0.543 119.855 120.400 -0.002 0.000 2.416 29 K HA 0.736 5.056 4.320 -0.000 0.000 0.244 29 K C 0.765 177.362 176.600 -0.005 0.000 1.044 29 K CA -0.169 56.116 56.287 -0.003 0.000 0.972 29 K CB 1.089 33.587 32.500 -0.003 0.000 1.286 29 K HN 0.396 nan 8.250 nan 0.000 0.500 30 T N -3.165 111.385 114.554 -0.006 0.000 3.250 30 T HA 0.281 4.630 4.350 -0.000 0.000 0.265 30 T C 0.274 174.966 174.700 -0.013 0.000 0.973 30 T CA 0.157 62.252 62.100 -0.009 0.000 1.040 30 T CB -0.310 68.554 68.868 -0.007 0.000 1.167 30 T HN 0.653 nan 8.240 nan 0.000 0.471 31 G N 1.558 110.350 108.800 -0.013 0.000 2.873 31 G HA2 0.584 4.544 3.960 -0.000 0.000 0.340 31 G HA3 0.584 4.544 3.960 -0.000 0.000 0.340 31 G C 0.498 175.390 174.900 -0.013 0.000 1.171 31 G CA -0.074 45.014 45.100 -0.019 0.000 1.113 31 G HN 0.600 nan 8.290 nan 0.000 0.471 32 G N 2.238 111.030 108.800 -0.014 0.000 2.732 32 G HA2 0.346 4.306 3.960 -0.000 0.000 0.244 32 G HA3 0.346 4.306 3.960 -0.000 0.000 0.244 32 G C 0.817 175.716 174.900 -0.001 0.000 1.226 32 G CA -0.602 44.494 45.100 -0.006 0.000 0.860 32 G HN 0.846 nan 8.290 nan 0.000 0.583 33 R N 0.439 120.942 120.500 0.006 0.000 2.784 33 R HA 0.493 4.833 4.340 -0.000 0.000 0.266 33 R C 0.796 177.110 176.300 0.023 0.000 1.044 33 R CA 0.454 56.562 56.100 0.014 0.000 1.151 33 R CB -1.016 29.291 30.300 0.013 0.000 1.037 33 R HN 2.088 nan 8.270 nan 0.000 0.478 34 G N 0.397 109.220 108.800 0.038 0.000 2.475 34 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.223 34 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.223 34 G C -1.351 173.617 174.900 0.113 0.000 1.201 34 G CA 0.372 45.509 45.100 0.063 0.000 0.962 34 G HN 1.122 nan 8.290 nan 0.000 0.586 35 H N 1.582 120.653 119.070 0.001 0.000 2.637 35 H HA 0.712 5.268 4.556 -0.000 0.000 0.363 35 H C -0.287 175.042 175.328 0.001 0.000 1.131 35 H CA 0.118 56.167 56.048 0.001 0.000 1.183 35 H CB 1.472 31.235 29.762 0.001 0.000 1.637 35 H HN 0.934 nan 8.280 nan 0.000 0.531 36 K N 2.794 122.832 120.400 -0.603 0.000 2.636 36 K HA 0.232 4.552 4.320 -0.000 0.000 0.268 36 K C 0.482 176.856 176.600 -0.377 0.000 0.958 36 K CA -0.185 55.869 56.287 -0.388 0.000 0.875 36 K CB 0.368 32.774 32.500 -0.157 0.000 1.382 36 K HN 0.789 nan 8.250 nan 0.000 0.405 37 G N 2.063 110.712 108.800 -0.251 0.000 3.017 37 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.232 37 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.232 37 G C -0.349 174.478 174.900 -0.120 0.000 1.165 37 G CA 1.801 46.810 45.100 -0.151 0.000 0.761 37 G HN 0.808 nan 8.290 nan 0.000 0.876 38 Q N 0.341 120.093 119.800 -0.080 0.000 2.406 38 Q HA -0.179 4.161 4.340 -0.000 0.000 0.320 38 Q C 0.333 176.312 176.000 -0.035 0.000 1.288 38 Q CA 1.759 57.531 55.803 -0.053 0.000 0.925 38 Q CB -1.144 27.559 28.738 -0.057 0.000 1.019 38 Q HN 1.197 nan 8.270 nan 0.000 0.300 39 K N -1.933 118.454 120.400 -0.022 0.000 5.780 39 K HA 0.114 4.433 4.320 -0.000 0.000 0.760 39 K C -0.902 175.694 176.600 -0.007 0.000 0.933 39 K CA -0.177 56.103 56.287 -0.010 0.000 1.032 39 K CB -0.433 32.062 32.500 -0.007 0.000 1.969 39 K HN 0.055 nan 8.250 nan 0.000 0.977 40 S N 0.640 116.339 115.700 -0.002 0.000 2.574 40 S HA 0.211 4.681 4.470 -0.000 0.000 0.242 40 S C 0.036 174.634 174.600 -0.002 0.000 0.982 40 S CA -0.297 57.902 58.200 -0.001 0.000 0.977 40 S CB -0.372 62.829 63.200 0.002 0.000 0.814 40 S HN 0.458 nan 8.310 nan 0.000 0.464 41 R N 1.659 122.158 120.500 -0.002 0.000 3.699 41 R HA -0.228 4.112 4.340 -0.000 0.000 0.539 41 R C 0.839 177.140 176.300 0.002 0.000 0.241 41 R CA 1.234 57.335 56.100 0.001 0.000 1.674 41 R CB -1.962 28.337 30.300 -0.000 0.000 0.975 41 R HN 0.892 nan 8.270 nan 0.000 0.578 42 S N -2.345 113.357 115.700 0.002 0.000 3.118 42 S HA -0.250 4.220 4.470 -0.000 0.000 0.631 42 S C 0.828 175.430 174.600 0.003 0.000 2.944 42 S CA 1.203 59.404 58.200 0.001 0.000 3.398 42 S CB -1.455 61.742 63.200 -0.005 0.000 0.312 42 S HN 1.831 nan 8.310 nan 0.000 1.625 43 G N 1.650 110.450 108.800 -0.001 0.000 3.180 43 G HA2 0.487 4.447 3.960 -0.000 0.000 0.252 43 G HA3 0.487 4.447 3.960 -0.000 0.000 0.252 43 G C 0.405 175.306 174.900 0.002 0.000 0.871 43 G CA 0.067 45.167 45.100 0.001 0.000 1.979 43 G HN 1.365 nan 8.290 nan 0.000 0.624 44 G N -0.446 108.357 108.800 0.005 0.000 2.391 44 G HA2 0.549 4.509 3.960 -0.000 0.000 0.305 44 G HA3 0.549 4.509 3.960 -0.000 0.000 0.305 44 G C 0.535 175.441 174.900 0.010 0.000 1.072 44 G CA 0.330 45.434 45.100 0.006 0.000 1.016 44 G HN 0.773 nan 8.290 nan 0.000 0.418 45 G N 1.015 109.820 108.800 0.009 0.000 2.693 45 G HA2 0.284 4.244 3.960 -0.000 0.000 0.119 45 G HA3 0.284 4.244 3.960 -0.000 0.000 0.119 45 G C 1.351 176.257 174.900 0.010 0.000 1.063 45 G CA 1.030 46.136 45.100 0.011 0.000 1.405 45 G HN 1.449 nan 8.290 nan 0.000 0.626 46 V N -0.297 119.622 119.914 0.008 0.000 2.408 46 V HA -0.267 3.853 4.120 -0.000 0.000 0.231 46 V C 0.898 176.998 176.094 0.009 0.000 1.017 46 V CA 2.743 65.048 62.300 0.008 0.000 1.102 46 V CB -1.297 30.529 31.823 0.005 0.000 0.904 46 V HN 0.837 nan 8.190 nan 0.000 0.489 47 R N -0.248 120.258 120.500 0.009 0.000 2.739 47 R HA 0.553 4.893 4.340 -0.000 0.000 0.271 47 R C -0.279 176.030 176.300 0.016 0.000 1.010 47 R CA -0.819 55.289 56.100 0.013 0.000 0.897 47 R CB 1.742 32.050 30.300 0.013 0.000 1.236 47 R HN 0.744 nan 8.270 nan 0.000 0.466 48 R N -0.019 120.496 120.500 0.024 0.000 2.924 48 R HA 0.073 4.413 4.340 -0.000 0.000 0.272 48 R C 0.636 176.954 176.300 0.031 0.000 1.012 48 R CA 0.449 56.569 56.100 0.033 0.000 1.171 48 R CB -0.001 30.328 30.300 0.048 0.000 1.086 48 R HN 0.780 nan 8.270 nan 0.000 0.489 49 G N 1.020 109.841 108.800 0.035 0.000 2.624 49 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.216 49 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.216 49 G C 0.020 174.930 174.900 0.018 0.000 1.274 49 G CA -0.307 44.789 45.100 -0.006 0.000 0.856 49 G HN 0.407 nan 8.290 nan 0.000 0.555 50 F N 0.921 120.870 119.950 -0.001 0.000 2.646 50 F HA 0.259 4.786 4.527 -0.000 0.000 0.321 50 F C 1.607 177.406 175.800 -0.002 0.000 1.241 50 F CA 1.089 59.088 58.000 -0.002 0.000 1.365 50 F CB 0.715 39.712 39.000 -0.005 0.000 1.143 50 F HN 0.251 nan 8.300 nan 0.000 0.601 51 E N -1.241 119.188 120.200 0.381 0.000 2.617 51 E HA 0.257 4.607 4.350 -0.000 0.000 0.208 51 E C 0.933 177.597 176.600 0.107 0.000 0.888 51 E CA 0.576 57.080 56.400 0.174 0.000 1.485 51 E CB 0.948 30.724 29.700 0.128 0.000 1.482 51 E HN 0.760 nan 8.360 nan 0.000 0.813 52 G N -0.043 108.815 108.800 0.097 0.000 2.316 52 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.203 52 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.203 52 G C 0.778 175.674 174.900 -0.007 0.000 0.999 52 G CA 0.027 45.104 45.100 -0.038 0.000 0.649 52 G HN 0.490 nan 8.290 nan 0.000 0.489 53 G N -0.915 107.934 108.800 0.082 0.000 2.930 53 G HA2 0.639 4.599 3.960 -0.000 0.000 0.209 53 G HA3 0.639 4.599 3.960 -0.000 0.000 0.209 53 G C 0.347 175.336 174.900 0.148 0.000 2.018 53 G CA 1.496 46.645 45.100 0.081 0.000 0.751 53 G HN 0.812 nan 8.290 nan 0.000 0.770 54 Q N -3.171 116.708 119.800 0.130 0.000 2.190 54 Q HA 0.238 4.578 4.340 -0.000 0.000 0.434 54 Q C 0.751 176.796 176.000 0.076 0.000 0.453 54 Q CA -0.472 55.408 55.803 0.128 0.000 1.039 54 Q CB 0.091 28.901 28.738 0.121 0.000 0.779 54 Q HN 0.202 nan 8.270 nan 0.000 0.345 55 M N -0.070 119.565 119.600 0.059 0.000 2.800 55 M HA 0.353 4.833 4.480 -0.000 0.000 0.257 55 M C -1.472 174.846 176.300 0.031 0.000 1.309 55 M CA 0.338 55.658 55.300 0.034 0.000 1.202 55 M CB -1.329 31.285 32.600 0.023 0.000 1.273 55 M HN 0.386 nan 8.290 nan 0.000 0.528 56 P HA 0.665 nan 4.420 nan 0.000 0.310 56 P C 0.103 177.435 177.300 0.054 0.000 1.259 56 P CA -0.453 62.683 63.100 0.060 0.000 0.928 56 P CB 3.006 34.750 31.700 0.073 0.000 1.372 57 L N -2.706 118.568 121.223 0.084 0.000 3.316 57 L HA 0.200 4.539 4.340 -0.000 0.000 0.300 57 L C 1.446 178.359 176.870 0.071 0.000 1.128 57 L CA 0.170 55.045 54.840 0.057 0.000 1.111 57 L CB 0.423 42.513 42.059 0.051 0.000 1.687 57 L HN 0.289 nan 8.230 nan 0.000 0.594 58 Y N 0.253 120.569 120.300 0.026 0.000 2.535 58 Y HA 0.176 4.726 4.550 -0.000 0.000 0.266 58 Y C 2.390 178.312 175.900 0.036 0.000 1.088 58 Y CA 0.582 58.702 58.100 0.033 0.000 1.285 58 Y CB 0.434 38.918 38.460 0.040 0.000 1.166 58 Y HN -0.063 nan 8.280 nan 0.000 0.525 59 R N 0.045 120.683 120.500 0.229 0.000 2.290 59 R HA 0.074 4.413 4.340 -0.000 0.000 0.197 59 R C 2.123 178.469 176.300 0.077 0.000 0.913 59 R CA 0.126 56.314 56.100 0.146 0.000 1.040 59 R CB 0.066 30.430 30.300 0.106 0.000 0.992 59 R HN 0.153 nan 8.270 nan 0.000 0.500 60 R N 0.687 121.221 120.500 0.056 0.000 2.235 60 R HA -0.129 4.211 4.340 -0.000 0.000 0.222 60 R C 0.185 176.463 176.300 -0.037 0.000 1.095 60 R CA 1.945 58.047 56.100 0.005 0.000 0.863 60 R CB -0.192 30.106 30.300 -0.003 0.000 0.824 60 R HN 0.256 nan 8.270 nan 0.000 0.432 61 L N 1.006 122.203 121.223 -0.043 0.000 2.481 61 L HA 0.335 4.675 4.340 -0.000 0.000 0.263 61 L C -1.977 174.893 176.870 -0.000 0.000 1.537 61 L CA -1.468 53.309 54.840 -0.105 0.000 0.741 61 L CB 1.522 43.478 42.059 -0.171 0.000 0.974 61 L HN 0.428 nan 8.230 nan 0.000 0.519 62 P HA 0.101 nan 4.420 nan 0.000 0.339 62 P C -0.270 177.177 177.300 0.245 0.000 1.376 62 P CA -0.255 62.912 63.100 0.111 0.000 0.797 62 P CB 0.755 32.521 31.700 0.109 0.000 1.872 63 K N 0.262 120.777 120.400 0.192 0.000 3.000 63 K HA 0.182 4.502 4.320 -0.000 0.000 0.265 63 K C 0.394 177.106 176.600 0.188 0.000 1.260 63 K CA -0.145 56.247 56.287 0.174 0.000 1.209 63 K CB -1.977 30.573 32.500 0.083 0.000 1.484 63 K HN 0.280 nan 8.250 nan 0.000 0.283 64 F N -1.486 118.502 119.950 0.063 0.000 2.521 64 F HA 0.436 4.963 4.527 -0.000 0.000 0.298 64 F C 1.053 176.918 175.800 0.109 0.000 1.289 64 F CA -0.203 57.845 58.000 0.079 0.000 1.315 64 F CB -0.291 38.753 39.000 0.075 0.000 1.257 64 F HN 0.172 nan 8.300 nan 0.000 0.541 65 G N -0.864 107.928 108.800 -0.013 0.000 3.400 65 G HA2 0.591 4.551 3.960 -0.000 0.000 0.167 65 G HA3 0.591 4.551 3.960 -0.000 0.000 0.167 65 G C -1.329 173.800 174.900 0.381 0.000 1.196 65 G CA -0.187 44.919 45.100 0.010 0.000 1.174 65 G HN 1.308 nan 8.290 nan 0.000 0.681 66 F N -1.307 118.636 119.950 -0.012 0.000 2.878 66 F HA 0.559 5.085 4.527 -0.000 0.000 0.322 66 F C -0.522 175.287 175.800 0.015 0.000 1.154 66 F CA -0.785 57.234 58.000 0.032 0.000 0.896 66 F CB 0.588 39.601 39.000 0.022 0.000 1.313 66 F HN 0.634 nan 8.300 nan 0.000 0.451 67 T N 0.212 114.787 114.554 0.036 0.000 2.727 67 T HA 0.474 4.824 4.350 -0.000 0.000 0.295 67 T C 0.053 174.670 174.700 -0.139 0.000 0.915 67 T CA -0.057 61.996 62.100 -0.078 0.000 1.066 67 T CB 0.603 69.483 68.868 0.019 0.000 0.891 67 T HN 0.954 nan 8.240 nan 0.000 0.516 68 S N 3.267 118.787 115.700 -0.299 0.000 2.592 68 S HA 0.298 4.768 4.470 -0.000 0.000 0.271 68 S C 0.673 175.226 174.600 -0.079 0.000 1.326 68 S CA -0.908 57.153 58.200 -0.232 0.000 1.024 68 S CB 0.233 63.261 63.200 -0.287 0.000 0.921 68 S HN 0.751 nan 8.310 nan 0.000 0.527 69 R N 2.043 122.529 120.500 -0.024 0.000 2.734 69 R HA 0.105 4.445 4.340 -0.000 0.000 0.266 69 R C 0.264 176.545 176.300 -0.032 0.000 1.044 69 R CA -0.438 55.656 56.100 -0.010 0.000 1.128 69 R CB 0.252 30.556 30.300 0.007 0.000 1.010 69 R HN 0.579 nan 8.270 nan 0.000 0.461 70 K N 1.439 121.823 120.400 -0.026 0.000 2.484 70 K HA 0.104 4.424 4.320 -0.000 0.000 0.280 70 K C -0.360 176.215 176.600 -0.042 0.000 1.013 70 K CA 0.160 56.427 56.287 -0.033 0.000 1.029 70 K CB 0.609 33.094 32.500 -0.025 0.000 0.902 70 K HN 0.581 nan 8.250 nan 0.000 0.481 71 A N 2.610 125.399 122.820 -0.051 0.000 2.242 71 A HA 0.551 4.871 4.320 -0.000 0.000 0.304 71 A C 1.384 178.925 177.584 -0.072 0.000 1.100 71 A CA -0.019 51.979 52.037 -0.064 0.000 0.860 71 A CB 0.379 19.339 19.000 -0.067 0.000 1.168 71 A HN 0.886 nan 8.150 nan 0.000 0.503 72 A N -0.576 122.181 122.820 -0.105 0.000 2.024 72 A HA 0.121 4.440 4.320 -0.000 0.000 0.220 72 A C 1.056 178.588 177.584 -0.087 0.000 1.164 72 A CA 1.424 53.384 52.037 -0.129 0.000 0.643 72 A CB -0.660 18.192 19.000 -0.246 0.000 0.806 72 A HN 1.315 nan 8.150 nan 0.000 0.451 73 I N -0.200 120.327 120.570 -0.071 0.000 5.805 73 I HA -0.271 3.898 4.170 -0.000 0.000 0.126 73 I C 1.110 177.215 176.117 -0.021 0.000 1.817 73 I CA 0.955 62.232 61.300 -0.040 0.000 2.039 73 I CB -3.446 34.538 38.000 -0.027 0.000 3.393 73 I HN 0.722 nan 8.210 nan 0.000 0.170 74 T N -0.617 113.905 114.554 -0.053 0.000 2.640 74 T HA -0.013 4.337 4.350 -0.000 0.000 0.443 74 T C 1.095 175.826 174.700 0.053 0.000 0.991 74 T CA 1.602 63.740 62.100 0.064 0.000 1.135 74 T CB -0.128 68.756 68.868 0.026 0.000 1.047 74 T HN 2.228 nan 8.240 nan 0.000 0.541 75 A N -0.368 122.489 122.820 0.061 0.000 2.514 75 A HA 0.074 4.394 4.320 -0.000 0.000 0.290 75 A C 0.072 177.678 177.584 0.037 0.000 1.435 75 A CA 1.045 53.105 52.037 0.037 0.000 0.728 75 A CB -2.251 16.757 19.000 0.013 0.000 1.128 75 A HN 1.428 nan 8.150 nan 0.000 0.394 76 E N 0.920 121.148 120.200 0.046 0.000 2.518 76 E HA 0.568 4.918 4.350 -0.000 0.000 0.240 76 E C -0.017 176.598 176.600 0.025 0.000 0.996 76 E CA -0.657 55.764 56.400 0.035 0.000 0.768 76 E CB 0.134 29.860 29.700 0.044 0.000 1.329 76 E HN 0.615 nan 8.360 nan 0.000 0.408 77 I N 4.319 124.899 120.570 0.017 0.000 3.045 77 I HA -0.131 4.039 4.170 -0.000 0.000 0.306 77 I C 0.846 176.968 176.117 0.008 0.000 1.232 77 I CA 1.028 62.334 61.300 0.011 0.000 1.415 77 I CB 0.303 38.307 38.000 0.007 0.000 1.364 77 I HN 0.416 nan 8.210 nan 0.000 0.538 78 R N 5.998 126.502 120.500 0.006 0.000 2.711 78 R HA 0.214 4.554 4.340 -0.000 0.000 0.350 78 R C -0.926 175.374 176.300 0.000 0.000 1.146 78 R CA -0.843 55.258 56.100 0.002 0.000 1.190 78 R CB 0.346 30.645 30.300 -0.001 0.000 1.312 78 R HN 0.422 nan 8.270 nan 0.000 0.635 79 L N -0.248 120.976 121.223 0.001 0.000 2.516 79 L HA 0.096 4.436 4.340 -0.000 0.000 0.288 79 L C 1.035 177.904 176.870 -0.001 0.000 1.246 79 L CA -0.223 54.617 54.840 0.000 0.000 0.844 79 L CB -0.209 41.850 42.059 0.001 0.000 1.106 79 L HN 0.150 nan 8.230 nan 0.000 0.509 80 S N -0.776 114.923 115.700 -0.002 0.000 2.598 80 S HA 0.358 4.828 4.470 -0.000 0.000 0.256 80 S C -0.062 174.537 174.600 -0.002 0.000 1.350 80 S CA -0.020 58.178 58.200 -0.003 0.000 0.984 80 S CB -0.107 63.092 63.200 -0.002 0.000 0.930 80 S HN 0.881 nan 8.310 nan 0.000 0.577 81 D N -0.804 119.595 120.400 -0.003 0.000 8.589 81 D HA -0.139 4.501 4.640 -0.000 0.000 0.344 81 D C 0.435 176.733 176.300 -0.003 0.000 2.817 81 D CA 0.775 54.773 54.000 -0.003 0.000 1.929 81 D CB -0.647 40.152 40.800 -0.002 0.000 1.170 81 D HN 0.807 nan 8.370 nan 0.000 1.202 82 L N -2.655 118.567 121.223 -0.002 0.000 4.914 82 L HA -0.304 4.036 4.340 -0.000 0.000 0.443 82 L C 1.284 178.153 176.870 -0.003 0.000 1.095 82 L CA 2.314 57.152 54.840 -0.002 0.000 0.975 82 L CB -2.468 39.590 42.059 -0.002 0.000 1.914 82 L HN 0.872 nan 8.230 nan 0.000 0.837 83 A N -2.275 120.543 122.820 -0.003 0.000 2.425 83 A HA 0.181 4.501 4.320 -0.000 0.000 0.201 83 A C 1.917 179.498 177.584 -0.005 0.000 1.431 83 A CA 0.450 52.484 52.037 -0.004 0.000 1.066 83 A CB 0.400 19.397 19.000 -0.005 0.000 1.318 83 A HN 0.320 nan 8.150 nan 0.000 0.534 84 K N -0.549 119.848 120.400 -0.004 0.000 2.121 84 K HA 0.140 4.460 4.320 -0.000 0.000 0.203 84 K C 1.224 177.822 176.600 -0.003 0.000 1.041 84 K CA 1.184 57.469 56.287 -0.004 0.000 0.969 84 K CB -0.049 32.449 32.500 -0.004 0.000 0.799 84 K HN 0.134 nan 8.250 nan 0.000 0.456 85 V N 2.141 122.053 119.914 -0.003 0.000 3.602 85 V HA 0.009 4.129 4.120 -0.000 0.000 0.289 85 V C -0.375 175.717 176.094 -0.003 0.000 1.265 85 V CA 0.488 62.786 62.300 -0.003 0.000 1.202 85 V CB -0.674 31.147 31.823 -0.002 0.000 1.012 85 V HN 0.199 nan 8.190 nan 0.000 0.431 86 E N -0.804 119.394 120.200 -0.003 0.000 2.292 86 E HA 0.531 4.881 4.350 -0.000 0.000 0.272 86 E C 0.611 177.209 176.600 -0.004 0.000 0.881 86 E CA 0.138 56.536 56.400 -0.003 0.000 0.754 86 E CB 1.877 31.575 29.700 -0.003 0.000 1.201 86 E HN 0.319 nan 8.360 nan 0.000 0.425 87 G N 2.743 111.541 108.800 -0.003 0.000 2.591 87 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.298 87 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.298 87 G C 0.512 175.410 174.900 -0.004 0.000 1.195 87 G CA 0.323 45.420 45.100 -0.004 0.000 0.989 87 G HN 1.209 nan 8.290 nan 0.000 0.551 88 G N -2.385 106.412 108.800 -0.005 0.000 3.078 88 G HA2 0.680 4.640 3.960 -0.000 0.000 0.131 88 G HA3 0.680 4.640 3.960 -0.000 0.000 0.131 88 G C 0.580 175.477 174.900 -0.006 0.000 1.219 88 G CA 1.334 46.431 45.100 -0.005 0.000 1.319 88 G HN 2.163 nan 8.290 nan 0.000 0.653 89 V N -0.824 119.087 119.914 -0.006 0.000 3.815 89 V HA 0.652 4.772 4.120 -0.000 0.000 0.269 89 V C 1.722 177.811 176.094 -0.008 0.000 0.928 89 V CA 0.048 62.344 62.300 -0.007 0.000 0.912 89 V CB 0.348 32.167 31.823 -0.006 0.000 1.227 89 V HN 2.163 nan 8.190 nan 0.000 0.404 90 V N 1.436 121.345 119.914 -0.009 0.000 5.580 90 V HA -0.184 3.936 4.120 -0.000 0.000 0.301 90 V C -0.094 175.993 176.094 -0.010 0.000 0.703 90 V CA 1.695 63.989 62.300 -0.010 0.000 1.110 90 V CB -1.408 30.410 31.823 -0.009 0.000 1.297 90 V HN 1.159 nan 8.190 nan 0.000 0.440 91 D N 5.865 126.257 120.400 -0.013 0.000 2.837 91 D HA 0.226 4.866 4.640 -0.000 0.000 0.340 91 D C 0.397 176.687 176.300 -0.018 0.000 1.451 91 D CA -0.215 53.777 54.000 -0.013 0.000 0.798 91 D CB 0.558 41.351 40.800 -0.012 0.000 1.169 91 D HN 0.638 nan 8.370 nan 0.000 0.449 92 L N -0.954 120.258 121.223 -0.019 0.000 2.744 92 L HA 0.467 4.806 4.340 -0.000 0.000 0.218 92 L C 0.621 177.475 176.870 -0.026 0.000 1.190 92 L CA -0.419 54.406 54.840 -0.026 0.000 0.869 92 L CB -1.072 40.972 42.059 -0.026 0.000 1.652 92 L HN -0.220 nan 8.230 nan 0.000 0.519 93 N N -0.090 118.590 118.700 -0.032 0.000 2.429 93 N HA 0.071 4.811 4.740 -0.000 0.000 0.298 93 N C 0.343 175.841 175.510 -0.021 0.000 1.256 93 N CA 1.145 54.176 53.050 -0.031 0.000 1.090 93 N CB -0.204 38.259 38.487 -0.040 0.000 1.477 93 N HN 0.868 nan 8.380 nan 0.000 0.491 94 T N 1.422 115.966 114.554 -0.016 0.000 3.470 94 T HA -0.011 4.339 4.350 -0.000 0.000 0.279 94 T C -1.176 173.518 174.700 -0.009 0.000 0.871 94 T CA -0.385 61.708 62.100 -0.012 0.000 0.841 94 T CB -0.694 68.167 68.868 -0.011 0.000 1.175 94 T HN 0.215 nan 8.240 nan 0.000 0.765 95 L N 2.637 123.853 121.223 -0.011 0.000 2.581 95 L HA 0.628 4.967 4.340 -0.000 0.000 0.241 95 L C -0.243 176.622 176.870 -0.009 0.000 1.265 95 L CA -0.044 54.791 54.840 -0.008 0.000 0.954 95 L CB 0.683 42.737 42.059 -0.008 0.000 1.269 95 L HN 0.140 nan 8.230 nan 0.000 0.475 96 K N 0.643 121.038 120.400 -0.007 0.000 2.511 96 K HA 0.353 4.672 4.320 -0.000 0.000 0.206 96 K C 1.778 178.376 176.600 -0.003 0.000 1.333 96 K CA 0.884 57.167 56.287 -0.006 0.000 0.957 96 K CB 0.361 32.856 32.500 -0.007 0.000 1.172 96 K HN 0.334 nan 8.250 nan 0.000 0.547 97 A N 1.498 124.317 122.820 -0.003 0.000 1.940 97 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 97 A C 2.311 179.894 177.584 -0.001 0.000 1.176 97 A CA 2.057 54.094 52.037 -0.001 0.000 0.631 97 A CB -0.885 18.114 19.000 -0.001 0.000 0.814 97 A HN 0.262 nan 8.150 nan 0.000 0.446 98 A N -0.029 122.789 122.820 -0.002 0.000 1.940 98 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 98 A C 1.195 178.778 177.584 -0.002 0.000 1.176 98 A CA 1.282 53.318 52.037 -0.002 0.000 0.631 98 A CB -0.559 18.439 19.000 -0.003 0.000 0.814 98 A HN 0.754 nan 8.150 nan 0.000 0.446 99 N N -0.814 117.885 118.700 -0.002 0.000 2.447 99 N HA 0.344 5.084 4.740 -0.000 0.000 0.271 99 N C -0.120 175.389 175.510 -0.001 0.000 1.226 99 N CA -0.853 52.196 53.050 -0.002 0.000 0.980 99 N CB 0.566 39.051 38.487 -0.002 0.000 1.206 99 N HN 0.016 nan 8.380 nan 0.000 0.558 100 I N 1.461 122.031 120.570 -0.000 0.000 3.609 100 I HA 0.076 4.245 4.170 -0.000 0.000 0.305 100 I C 0.169 176.287 176.117 0.002 0.000 1.239 100 I CA 0.766 62.066 61.300 0.001 0.000 1.191 100 I CB -1.358 36.642 38.000 0.001 0.000 1.020 100 I HN 0.465 nan 8.210 nan 0.000 0.471 101 I N 1.896 122.467 120.570 0.002 0.000 2.428 101 I HA 0.557 4.727 4.170 -0.000 0.000 0.279 101 I C -0.140 175.979 176.117 0.004 0.000 1.040 101 I CA -0.164 61.138 61.300 0.004 0.000 1.171 101 I CB 0.872 38.873 38.000 0.002 0.000 1.312 101 I HN 0.218 nan 8.210 nan 0.000 0.470 102 G N 8.561 117.365 108.800 0.007 0.000 4.002 102 G HA2 0.255 4.215 3.960 -0.000 0.000 0.280 102 G HA3 0.255 4.215 3.960 -0.000 0.000 0.280 102 G C -0.713 174.194 174.900 0.012 0.000 3.418 102 G CA -0.510 44.595 45.100 0.009 0.000 0.589 102 G HN 0.567 nan 8.290 nan 0.000 0.283 103 I N -0.517 120.064 120.570 0.018 0.000 2.472 103 I HA 0.341 4.511 4.170 -0.000 0.000 0.290 103 I C 1.551 177.681 176.117 0.023 0.000 1.016 103 I CA -1.019 60.293 61.300 0.020 0.000 1.348 103 I CB 1.548 39.564 38.000 0.027 0.000 1.417 103 I HN 0.535 nan 8.210 nan 0.000 0.521 104 Q N 3.414 123.224 119.800 0.018 0.000 2.297 104 Q HA -0.162 4.178 4.340 -0.000 0.000 0.208 104 Q C 0.930 176.945 176.000 0.026 0.000 0.981 104 Q CA 1.210 57.024 55.803 0.018 0.000 0.876 104 Q CB -0.083 28.662 28.738 0.012 0.000 0.921 104 Q HN 0.789 nan 8.270 nan 0.000 0.446 105 I N 0.820 121.409 120.570 0.031 0.000 4.194 105 I HA 0.066 4.235 4.170 -0.000 0.000 0.189 105 I C 0.017 176.181 176.117 0.077 0.000 1.582 105 I CA -0.471 60.855 61.300 0.043 0.000 0.876 105 I CB 0.767 38.785 38.000 0.031 0.000 1.850 105 I HN 0.372 nan 8.210 nan 0.000 0.859 106 E N -0.582 119.695 120.200 0.128 0.000 2.458 106 E HA 0.363 4.713 4.350 -0.000 0.000 0.278 106 E C -0.947 175.888 176.600 0.392 0.000 1.004 106 E CA -0.712 55.827 56.400 0.233 0.000 0.823 106 E CB 1.142 31.034 29.700 0.319 0.000 1.396 106 E HN 0.296 nan 8.360 nan 0.000 0.463 107 F N -1.719 118.229 119.950 -0.003 0.000 2.183 107 F HA 0.080 4.607 4.527 -0.000 0.000 0.318 107 F C 0.285 176.083 175.800 -0.004 0.000 1.222 107 F CA 1.376 59.374 58.000 -0.004 0.000 0.912 107 F CB -1.399 37.599 39.000 -0.004 0.000 4.135 107 F HN 1.081 nan 8.300 nan 0.000 0.137 108 A N 0.030 122.948 122.820 0.163 0.000 5.767 108 A HA 0.838 5.158 4.320 -0.000 0.000 0.190 108 A C -0.821 176.806 177.584 0.071 0.000 0.899 108 A CA 0.126 52.216 52.037 0.087 0.000 0.816 108 A CB 1.547 20.568 19.000 0.034 0.000 2.140 108 A HN 1.579 nan 8.150 nan 0.000 1.042 109 K N -0.752 119.669 120.400 0.034 0.000 2.870 109 K HA 0.486 4.806 4.320 -0.000 0.000 0.290 109 K C -1.703 174.904 176.600 0.012 0.000 1.070 109 K CA 0.224 56.526 56.287 0.026 0.000 0.843 109 K CB 0.454 32.974 32.500 0.035 0.000 1.475 109 K HN 2.010 nan 8.250 nan 0.000 0.359 110 V N -0.192 119.726 119.914 0.007 0.000 2.448 110 V HA 0.717 4.836 4.120 -0.000 0.000 0.295 110 V C 0.174 176.271 176.094 0.004 0.000 1.025 110 V CA -0.875 61.426 62.300 0.003 0.000 0.859 110 V CB 1.109 32.931 31.823 -0.002 0.000 0.988 110 V HN 0.642 nan 8.190 nan 0.000 0.431 111 I N 3.151 123.723 120.570 0.003 0.000 2.464 111 I HA 0.427 4.597 4.170 -0.000 0.000 0.277 111 I C -0.183 175.935 176.117 0.001 0.000 1.040 111 I CA -0.852 60.450 61.300 0.003 0.000 1.153 111 I CB 1.243 39.246 38.000 0.004 0.000 1.274 111 I HN 0.644 nan 8.210 nan 0.000 0.469 112 L N 5.291 126.515 121.223 0.001 0.000 2.921 112 L HA -0.047 4.293 4.340 -0.000 0.000 0.299 112 L C 1.762 178.632 176.870 0.000 0.000 1.120 112 L CA 0.139 54.979 54.840 -0.000 0.000 1.158 112 L CB -0.080 41.979 42.059 -0.000 0.000 1.518 112 L HN 0.816 nan 8.230 nan 0.000 0.433 113 A N 2.622 125.442 122.820 -0.000 0.000 2.072 113 A HA 0.275 4.595 4.320 -0.000 0.000 0.216 113 A C 1.198 178.782 177.584 -0.001 0.000 1.156 113 A CA 1.022 53.059 52.037 -0.000 0.000 0.701 113 A CB 0.012 19.012 19.000 -0.000 0.000 0.816 113 A HN 0.682 nan 8.150 nan 0.000 0.458 114 G N -1.266 107.534 108.800 -0.001 0.000 3.140 114 G HA2 0.509 4.469 3.960 -0.000 0.000 0.271 114 G HA3 0.509 4.469 3.960 -0.000 0.000 0.271 114 G C -0.186 174.713 174.900 -0.001 0.000 1.370 114 G CA 0.354 45.453 45.100 -0.001 0.000 1.014 114 G HN 0.153 nan 8.290 nan 0.000 0.541 115 E N -1.575 118.624 120.200 -0.001 0.000 2.702 115 E HA 0.193 4.542 4.350 -0.000 0.000 0.225 115 E C 0.446 177.045 176.600 -0.002 0.000 0.942 115 E CA -0.417 55.982 56.400 -0.001 0.000 1.210 115 E CB 0.035 29.734 29.700 -0.001 0.000 1.143 115 E HN 0.494 nan 8.360 nan 0.000 0.544 116 V N 2.965 122.878 119.914 -0.002 0.000 2.673 116 V HA 0.191 4.311 4.120 -0.000 0.000 0.303 116 V C 0.378 176.470 176.094 -0.002 0.000 1.046 116 V CA 0.573 62.872 62.300 -0.002 0.000 1.126 116 V CB 0.692 32.514 31.823 -0.002 0.000 0.934 116 V HN 0.538 nan 8.190 nan 0.000 0.487 117 T N 2.752 117.305 114.554 -0.002 0.000 2.898 117 T HA 0.242 4.592 4.350 -0.000 0.000 0.301 117 T C 0.808 175.506 174.700 -0.003 0.000 1.049 117 T CA 0.308 62.406 62.100 -0.003 0.000 1.095 117 T CB 1.353 70.220 68.868 -0.003 0.000 0.976 117 T HN 0.960 nan 8.240 nan 0.000 0.539 118 T N -0.015 114.537 114.554 -0.004 0.000 3.151 118 T HA 0.299 4.649 4.350 -0.000 0.000 0.239 118 T C -1.147 173.551 174.700 -0.004 0.000 0.979 118 T CA -0.141 61.957 62.100 -0.004 0.000 1.194 118 T CB -0.731 68.134 68.868 -0.005 0.000 0.982 118 T HN 0.695 nan 8.240 nan 0.000 0.428 119 P HA 0.454 nan 4.420 nan 0.000 0.279 119 P C 0.039 177.336 177.300 -0.006 0.000 1.819 119 P CA -0.270 62.827 63.100 -0.005 0.000 1.258 119 P CB 0.052 31.750 31.700 -0.004 0.000 1.656 120 V N 1.216 121.126 119.914 -0.006 0.000 3.103 120 V HA -0.078 4.041 4.120 -0.000 0.000 0.292 120 V C 0.166 176.255 176.094 -0.009 0.000 1.269 120 V CA 1.320 63.616 62.300 -0.007 0.000 1.370 120 V CB 0.156 31.975 31.823 -0.007 0.000 0.945 120 V HN 0.350 nan 8.190 nan 0.000 0.521 121 T N 5.515 120.063 114.554 -0.010 0.000 2.902 121 T HA 0.666 5.016 4.350 -0.000 0.000 0.283 121 T C -0.648 174.043 174.700 -0.015 0.000 1.009 121 T CA -0.409 61.684 62.100 -0.012 0.000 1.051 121 T CB 1.550 70.411 68.868 -0.012 0.000 0.999 121 T HN 0.683 nan 8.240 nan 0.000 0.474 122 V N 2.615 122.518 119.914 -0.018 0.000 2.668 122 V HA 0.408 4.528 4.120 -0.000 0.000 0.304 122 V C 0.848 176.925 176.094 -0.029 0.000 1.071 122 V CA -0.938 61.349 62.300 -0.022 0.000 0.894 122 V CB 1.909 33.720 31.823 -0.020 0.000 1.008 122 V HN 0.825 nan 8.190 nan 0.000 0.425 123 R N 2.978 123.457 120.500 -0.036 0.000 2.104 123 R HA 0.267 4.607 4.340 -0.000 0.000 0.208 123 R C 1.607 177.869 176.300 -0.063 0.000 1.168 123 R CA 2.116 58.187 56.100 -0.049 0.000 0.950 123 R CB -0.442 29.825 30.300 -0.054 0.000 0.778 123 R HN 1.207 nan 8.270 nan 0.000 0.482 124 G N -0.613 108.139 108.800 -0.080 0.000 2.527 124 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 124 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 124 G C 0.688 175.479 174.900 -0.181 0.000 1.177 124 G CA 0.252 45.292 45.100 -0.100 0.000 0.695 124 G HN 0.520 nan 8.290 nan 0.000 0.517 125 L N -1.593 119.515 121.223 -0.192 0.000 4.339 125 L HA -0.124 4.216 4.340 -0.000 0.000 0.405 125 L C 0.740 177.441 176.870 -0.283 0.000 0.854 125 L CA 1.365 56.021 54.840 -0.306 0.000 1.908 125 L CB -1.236 40.487 42.059 -0.560 0.000 1.652 125 L HN 0.693 nan 8.230 nan 0.000 0.560 126 R N -0.439 119.976 120.500 -0.143 0.000 2.987 126 R HA 0.934 5.274 4.340 -0.000 0.000 0.248 126 R C -0.694 175.596 176.300 -0.017 0.000 1.264 126 R CA -0.627 55.450 56.100 -0.040 0.000 1.026 126 R CB 2.044 32.353 30.300 0.015 0.000 1.286 126 R HN -0.120 nan 8.270 nan 0.000 0.483 127 V N -0.409 119.512 119.914 0.012 0.000 2.963 127 V HA 0.617 4.737 4.120 -0.000 0.000 0.272 127 V C -1.622 174.481 176.094 0.016 0.000 1.559 127 V CA 0.312 62.617 62.300 0.007 0.000 0.959 127 V CB 2.013 33.837 31.823 0.001 0.000 1.202 127 V HN 1.089 nan 8.190 nan 0.000 0.447 128 T N 2.402 116.963 114.554 0.011 0.000 2.618 128 T HA 0.661 5.011 4.350 -0.000 0.000 0.293 128 T C -0.557 174.147 174.700 0.007 0.000 1.093 128 T CA -0.415 61.692 62.100 0.012 0.000 1.061 128 T CB 1.386 70.263 68.868 0.014 0.000 1.498 128 T HN 1.393 nan 8.240 nan 0.000 0.494 129 K N 0.119 120.523 120.400 0.007 0.000 2.382 129 K HA 0.561 4.881 4.320 -0.000 0.000 0.275 129 K C 1.316 177.918 176.600 0.003 0.000 1.009 129 K CA 0.752 57.041 56.287 0.005 0.000 0.970 129 K CB -0.155 32.348 32.500 0.004 0.000 0.934 129 K HN 1.569 nan 8.250 nan 0.000 0.479 130 G N 1.497 110.298 108.800 0.002 0.000 2.336 130 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.233 130 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.233 130 G C 1.243 176.143 174.900 -0.000 0.000 1.053 130 G CA 0.555 45.655 45.100 0.001 0.000 0.625 130 G HN 1.026 nan 8.290 nan 0.000 0.511 131 A N 0.509 123.329 122.820 0.000 0.000 1.898 131 A HA 0.163 4.483 4.320 -0.000 0.000 0.216 131 A C 2.268 179.850 177.584 -0.003 0.000 1.181 131 A CA 2.132 54.168 52.037 -0.002 0.000 0.620 131 A CB -0.437 18.562 19.000 -0.001 0.000 0.819 131 A HN 0.551 nan 8.150 nan 0.000 0.442 132 R N -0.094 120.405 120.500 -0.002 0.000 2.092 132 R HA 0.114 4.453 4.340 -0.000 0.000 0.231 132 R C 1.293 177.591 176.300 -0.002 0.000 1.119 132 R CA 0.561 56.660 56.100 -0.002 0.000 0.970 132 R CB -0.514 29.786 30.300 -0.000 0.000 0.864 132 R HN 0.494 nan 8.270 nan 0.000 0.440 133 A N 1.209 124.028 122.820 -0.002 0.000 2.346 133 A HA 0.489 4.809 4.320 -0.000 0.000 0.252 133 A C 0.543 178.125 177.584 -0.003 0.000 1.089 133 A CA 0.005 52.041 52.037 -0.002 0.000 0.797 133 A CB -0.017 18.983 19.000 -0.001 0.000 1.047 133 A HN 0.474 nan 8.150 nan 0.000 0.494 134 A N 0.013 122.831 122.820 -0.003 0.000 6.500 134 A HA -0.009 4.310 4.320 -0.000 0.000 0.250 134 A C 0.962 178.543 177.584 -0.004 0.000 2.143 134 A CA 0.650 52.685 52.037 -0.003 0.000 0.705 134 A CB -1.933 17.065 19.000 -0.003 0.000 1.015 134 A HN 2.741 nan 8.150 nan 0.000 0.374 135 I N -3.060 117.507 120.570 -0.005 0.000 3.218 135 I HA -0.285 3.884 4.170 -0.000 0.000 0.128 135 I C 0.069 176.182 176.117 -0.006 0.000 0.962 135 I CA 3.086 64.382 61.300 -0.006 0.000 2.760 135 I CB -2.463 35.532 38.000 -0.008 0.000 1.030 135 I HN 1.562 nan 8.210 nan 0.000 0.352 136 E N 1.143 121.340 120.200 -0.005 0.000 2.714 136 E HA 0.371 4.721 4.350 -0.000 0.000 0.240 136 E C 1.443 178.041 176.600 -0.004 0.000 1.102 136 E CA 1.173 57.570 56.400 -0.004 0.000 1.758 136 E CB -0.644 29.053 29.700 -0.004 0.000 2.849 136 E HN 0.337 nan 8.360 nan 0.000 1.071 137 A N 0.373 123.191 122.820 -0.003 0.000 2.218 137 A HA 0.652 4.972 4.320 -0.000 0.000 0.209 137 A C 1.770 179.352 177.584 -0.003 0.000 1.168 137 A CA 1.116 53.151 52.037 -0.003 0.000 0.804 137 A CB -0.107 18.891 19.000 -0.002 0.000 0.834 137 A HN 0.352 nan 8.150 nan 0.000 0.482 138 A N -1.672 121.146 122.820 -0.004 0.000 2.211 138 A HA 0.562 4.881 4.320 -0.000 0.000 0.208 138 A C 1.117 178.698 177.584 -0.004 0.000 1.250 138 A CA 0.974 53.008 52.037 -0.004 0.000 0.935 138 A CB 0.086 19.083 19.000 -0.004 0.000 0.982 138 A HN 1.952 nan 8.150 nan 0.000 0.490 139 G N -2.450 106.348 108.800 -0.005 0.000 2.440 139 G HA2 0.567 4.526 3.960 -0.000 0.000 0.684 139 G HA3 0.567 4.526 3.960 -0.000 0.000 0.684 139 G C 0.397 175.294 174.900 -0.006 0.000 1.309 139 G CA 0.045 45.142 45.100 -0.005 0.000 0.931 139 G HN 2.392 nan 8.290 nan 0.000 0.612 140 G N -0.751 108.045 108.800 -0.007 0.000 2.612 140 G HA2 0.450 4.410 3.960 -0.000 0.000 0.686 140 G HA3 0.450 4.410 3.960 -0.000 0.000 0.686 140 G C -0.785 174.110 174.900 -0.009 0.000 1.274 140 G CA 0.126 45.221 45.100 -0.008 0.000 0.849 140 G HN 1.269 nan 8.290 nan 0.000 0.595 141 K N -0.300 120.094 120.400 -0.011 0.000 2.535 141 K HA 0.489 4.809 4.320 -0.000 0.000 0.250 141 K C -0.347 176.243 176.600 -0.016 0.000 0.948 141 K CA -0.822 55.458 56.287 -0.012 0.000 0.796 141 K CB 2.265 34.758 32.500 -0.011 0.000 1.216 141 K HN 0.450 nan 8.250 nan 0.000 0.432 142 I N 4.158 124.718 120.570 -0.017 0.000 2.294 142 I HA 0.064 4.234 4.170 -0.000 0.000 0.295 142 I C 0.125 176.227 176.117 -0.025 0.000 1.098 142 I CA 0.277 61.564 61.300 -0.022 0.000 1.277 142 I CB -0.288 37.699 38.000 -0.021 0.000 1.434 142 I HN 0.725 nan 8.210 nan 0.000 0.498 143 E N 0.000 120.182 120.200 -0.030 0.000 2.725 143 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 143 E CA 0.000 56.381 56.400 -0.031 0.000 0.976 143 E CB 0.000 29.677 29.700 -0.039 0.000 0.812 143 E HN 0.000 nan 8.360 nan 0.000 0.440