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 3d1c_1_A DATA FIRST_RESID 2 DATA SEQUENCE QHHKVAIIGA GAAGIGXAIT LKDFGITDVI ILEKGTVGHS FKHWPKSTRT DATA SEQUENCE ITPSFTSNGF GXPDXNAISX DTSPAFTFNE EHISGETYAE YLQVVANHYE DATA SEQUENCE LNIFENTVVT NISADDAYYT IATTTETYHA DYIFVATGDY NFPKKPFKYG DATA SEQUENCE IHYSEIEDFD NFNKGQYVVI GGNESGFDAA YQLAKNGSDI ALYTSXXXXX DATA SEQUENCE XXXXXPSVRL SPYTRQRLGN VIKQGARIEX NVHYTVKDID FNNGQYHISF DATA SEQUENCE DSGQSVHTPH EPILATGFDA TKNPIVQQLF VTTNQDIKLT THDESTRYPN DATA SEQUENCE IFXIGATVEN DNAKLCYIYK FRARFAVLAH LLTQREGLPA KQEVIENYQK DATA SEQUENCE NQXYLDDYSC CEVSCTC 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.818 176.000 -0.303 0.000 1.003 2 Q CA 0.000 55.654 55.803 -0.249 0.000 1.022 2 Q CB 0.000 28.438 28.738 -0.501 0.000 1.108 3 H N 3.221 122.112 119.070 -0.299 0.000 2.914 3 H HA 0.193 4.747 4.556 -0.003 0.000 0.264 3 H C -0.416 174.839 175.328 -0.121 0.000 1.433 3 H CA -0.407 55.517 56.048 -0.207 0.000 1.342 3 H CB 0.266 30.004 29.762 -0.040 0.000 1.582 3 H HN 0.362 nan 8.280 nan 0.000 0.525 4 H N 2.821 122.049 119.070 0.263 0.000 2.690 4 H HA -0.037 4.518 4.556 -0.003 0.000 0.365 4 H C 1.137 176.644 175.328 0.299 0.000 1.142 4 H CA -0.041 56.148 56.048 0.235 0.000 1.417 4 H CB 1.688 31.562 29.762 0.186 0.000 1.446 4 H HN 0.588 nan 8.280 nan 0.000 0.599 5 K N 1.338 121.971 120.400 0.388 0.000 2.031 5 K HA 0.012 4.330 4.320 -0.003 0.000 0.205 5 K C -0.078 176.788 176.600 0.442 0.000 1.049 5 K CA 0.827 57.336 56.287 0.371 0.000 0.939 5 K CB 0.370 33.035 32.500 0.275 0.000 0.717 5 K HN 0.292 nan 8.250 nan 0.000 0.438 6 V N 0.210 120.337 119.914 0.355 0.000 2.709 6 V HA 0.683 4.802 4.120 -0.003 0.000 0.308 6 V C -1.211 175.023 176.094 0.234 0.000 1.062 6 V CA -0.890 61.618 62.300 0.347 0.000 0.901 6 V CB 1.654 33.677 31.823 0.333 0.000 1.003 6 V HN 0.218 nan 8.190 nan 0.000 0.425 7 A N 5.177 128.133 122.820 0.226 0.000 2.330 7 A HA 0.900 5.218 4.320 -0.003 0.000 0.313 7 A C -0.932 176.756 177.584 0.172 0.000 1.124 7 A CA -0.470 51.640 52.037 0.122 0.000 0.774 7 A CB 0.851 19.893 19.000 0.070 0.000 1.198 7 A HN 0.763 nan 8.150 nan 0.000 0.465 8 I N 3.627 124.272 120.570 0.125 0.000 2.354 8 I HA 0.280 4.449 4.170 -0.003 0.000 0.292 8 I C -0.672 175.492 176.117 0.079 0.000 0.989 8 I CA -0.662 60.727 61.300 0.148 0.000 1.188 8 I CB 1.544 39.586 38.000 0.070 0.000 1.342 8 I HN 0.413 nan 8.210 nan 0.000 0.457 9 I N 5.720 126.347 120.570 0.096 0.000 2.291 9 I HA 0.534 4.702 4.170 -0.003 0.000 0.290 9 I C 0.656 176.811 176.117 0.064 0.000 1.050 9 I CA -0.403 60.934 61.300 0.060 0.000 1.245 9 I CB -0.291 37.745 38.000 0.060 0.000 1.405 9 I HN 0.802 nan 8.210 nan 0.000 0.478 10 G N 4.645 113.472 108.800 0.045 0.000 3.055 10 G HA2 0.228 4.187 3.960 -0.003 0.000 0.685 10 G HA3 0.228 4.187 3.960 -0.003 0.000 0.685 10 G C -0.504 174.426 174.900 0.050 0.000 1.212 10 G CA -0.444 44.686 45.100 0.050 0.000 0.822 10 G HN 0.938 nan 8.290 nan 0.000 0.610 11 A N 1.524 124.379 122.820 0.059 0.000 3.213 11 A HA 0.818 5.136 4.320 -0.003 0.000 0.308 11 A C 1.163 178.816 177.584 0.114 0.000 1.177 11 A CA 1.019 53.090 52.037 0.057 0.000 1.010 11 A CB -0.141 18.878 19.000 0.031 0.000 1.092 11 A HN 2.075 nan 8.150 nan 0.000 0.583 12 G N -0.923 107.970 108.800 0.157 0.000 2.606 12 G HA2 0.489 4.448 3.960 -0.003 0.000 0.262 12 G HA3 0.489 4.448 3.960 -0.003 0.000 0.262 12 G C 1.234 176.329 174.900 0.324 0.000 1.394 12 G CA 0.191 45.461 45.100 0.283 0.000 1.044 12 G HN 0.682 nan 8.290 nan 0.000 0.553 13 A N -0.564 122.578 122.820 0.536 0.000 1.873 13 A HA 0.035 4.354 4.320 -0.003 0.000 0.218 13 A C 2.719 180.614 177.584 0.518 0.000 1.193 13 A CA 3.214 55.613 52.037 0.602 0.000 0.629 13 A CB -1.104 18.419 19.000 0.872 0.000 0.826 13 A HN 1.327 nan 8.150 nan 0.000 0.447 14 A N -0.954 122.117 122.820 0.419 0.000 1.897 14 A HA 0.206 4.524 4.320 -0.003 0.000 0.215 14 A C 2.437 180.043 177.584 0.037 0.000 1.181 14 A CA 1.842 54.106 52.037 0.379 0.000 0.620 14 A CB -1.350 17.705 19.000 0.091 0.000 0.821 14 A HN 0.769 nan 8.150 nan 0.000 0.443 15 G N 0.090 108.908 108.800 0.030 0.000 2.402 15 G HA2 -0.123 3.835 3.960 -0.003 0.000 0.216 15 G HA3 -0.123 3.835 3.960 -0.003 0.000 0.216 15 G C 1.402 176.228 174.900 -0.124 0.000 1.162 15 G CA 1.119 46.187 45.100 -0.054 0.000 0.777 15 G HN 0.343 nan 8.290 nan 0.000 0.539 16 I N 2.085 122.621 120.570 -0.057 0.000 2.202 16 I HA -0.004 4.165 4.170 -0.003 0.000 0.242 16 I C 2.314 178.323 176.117 -0.180 0.000 1.091 16 I CA 0.545 61.789 61.300 -0.093 0.000 1.368 16 I CB -1.783 36.186 38.000 -0.051 0.000 1.058 16 I HN 0.120 nan 8.210 nan 0.000 0.410 20 I N 1.074 121.493 120.570 -0.252 0.000 2.226 20 I HA -0.188 3.981 4.170 -0.003 0.000 0.245 20 I C 2.409 178.437 176.117 -0.148 0.000 1.100 20 I CA 2.015 63.142 61.300 -0.288 0.000 1.374 20 I CB -0.327 37.397 38.000 -0.460 0.000 1.057 20 I HN 0.370 nan 8.210 nan 0.000 0.413 21 T N 1.231 115.724 114.554 -0.101 0.000 2.821 21 T HA -0.075 4.273 4.350 -0.003 0.000 0.267 21 T C 1.967 176.706 174.700 0.065 0.000 1.046 21 T CA 1.104 63.244 62.100 0.067 0.000 1.139 21 T CB -0.232 68.659 68.868 0.039 0.000 0.871 21 T HN 0.226 nan 8.240 nan 0.000 0.454 22 L N 0.626 121.794 121.223 -0.091 0.000 2.083 22 L HA -0.089 4.249 4.340 -0.003 0.000 0.209 22 L C 2.665 179.560 176.870 0.041 0.000 1.083 22 L CA 1.316 56.119 54.840 -0.061 0.000 0.752 22 L CB -0.389 41.578 42.059 -0.152 0.000 0.899 22 L HN 0.199 nan 8.230 nan 0.000 0.433 23 K N 0.057 120.463 120.400 0.010 0.000 2.057 23 K HA -0.215 4.104 4.320 -0.003 0.000 0.207 23 K C 1.637 178.276 176.600 0.064 0.000 1.049 23 K CA 1.754 58.062 56.287 0.034 0.000 0.931 23 K CB 0.008 32.517 32.500 0.014 0.000 0.714 23 K HN 0.204 nan 8.250 nan 0.000 0.440 24 D N -0.272 120.178 120.400 0.085 0.000 2.263 24 D HA -0.142 4.497 4.640 -0.003 0.000 0.208 24 D C 0.907 177.173 176.300 -0.056 0.000 0.971 24 D CA 0.996 55.031 54.000 0.057 0.000 0.867 24 D CB -0.012 40.881 40.800 0.156 0.000 0.929 24 D HN 0.213 nan 8.370 nan 0.000 0.492 25 F N -0.527 119.414 119.950 -0.016 0.000 2.660 25 F HA 0.275 4.801 4.527 -0.002 0.000 0.302 25 F C 1.722 177.516 175.800 -0.010 0.000 1.103 25 F CA 0.126 58.114 58.000 -0.020 0.000 1.340 25 F CB 0.533 39.498 39.000 -0.058 0.000 1.048 25 F HN -0.021 nan 8.300 nan 0.000 0.551 26 G N 1.156 110.019 108.800 0.105 0.000 2.136 26 G HA2 -0.302 3.657 3.960 -0.003 0.000 0.242 26 G HA3 -0.302 3.657 3.960 -0.003 0.000 0.242 26 G C 0.087 175.031 174.900 0.073 0.000 0.989 26 G CA -0.173 44.970 45.100 0.071 0.000 0.682 26 G HN 0.318 nan 8.290 nan 0.000 0.522 27 I N 1.713 122.330 120.570 0.078 0.000 2.359 27 I HA 0.392 4.560 4.170 -0.003 0.000 0.284 27 I C 1.396 177.542 176.117 0.048 0.000 1.018 27 I CA 0.128 61.463 61.300 0.059 0.000 1.173 27 I CB 1.608 39.629 38.000 0.035 0.000 1.326 27 I HN 0.222 nan 8.210 nan 0.000 0.462 28 T N -0.791 113.797 114.554 0.057 0.000 2.955 28 T HA 0.057 4.406 4.350 -0.003 0.000 0.251 28 T C 0.718 175.458 174.700 0.067 0.000 1.002 28 T CA -0.115 62.015 62.100 0.050 0.000 0.970 28 T CB 0.007 68.904 68.868 0.048 0.000 1.091 28 T HN 0.351 nan 8.240 nan 0.000 0.495 29 D N 2.417 122.878 120.400 0.102 0.000 2.600 29 D HA 0.283 4.921 4.640 -0.003 0.000 0.226 29 D C -0.858 175.528 176.300 0.143 0.000 1.119 29 D CA -0.055 54.039 54.000 0.156 0.000 1.051 29 D CB -0.438 40.486 40.800 0.207 0.000 1.106 29 D HN 0.195 nan 8.370 nan 0.000 0.491 30 V N 4.419 124.366 119.914 0.056 0.000 2.483 30 V HA 0.369 4.487 4.120 -0.003 0.000 0.297 30 V C 0.384 176.442 176.094 -0.061 0.000 1.027 30 V CA -1.022 61.289 62.300 0.019 0.000 0.855 30 V CB 1.552 33.379 31.823 0.006 0.000 0.995 30 V HN 0.291 nan 8.190 nan 0.000 0.424 31 I N 2.821 123.324 120.570 -0.111 0.000 2.460 31 I HA 0.716 4.884 4.170 -0.003 0.000 0.298 31 I C -0.745 175.352 176.117 -0.033 0.000 0.989 31 I CA -0.607 60.642 61.300 -0.084 0.000 1.173 31 I CB 1.781 39.679 38.000 -0.170 0.000 1.338 31 I HN 0.409 nan 8.210 nan 0.000 0.456 32 I N 6.131 126.695 120.570 -0.010 0.000 2.378 32 I HA 0.396 4.564 4.170 -0.003 0.000 0.291 32 I C -0.697 175.436 176.117 0.027 0.000 0.992 32 I CA -0.606 60.688 61.300 -0.010 0.000 1.154 32 I CB 1.871 39.848 38.000 -0.038 0.000 1.315 32 I HN 0.456 nan 8.210 nan 0.000 0.448 33 L N 5.859 127.080 121.223 -0.003 0.000 2.298 33 L HA 0.497 4.836 4.340 -0.003 0.000 0.284 33 L C -0.439 176.437 176.870 0.011 0.000 1.013 33 L CA -0.453 54.381 54.840 -0.011 0.000 0.824 33 L CB 1.499 43.497 42.059 -0.101 0.000 1.221 33 L HN 0.520 nan 8.230 nan 0.000 0.418 34 E N 2.948 123.165 120.200 0.029 0.000 2.210 34 E HA 0.212 4.560 4.350 -0.003 0.000 0.266 34 E C 0.407 177.008 176.600 0.001 0.000 0.883 34 E CA -0.746 55.665 56.400 0.018 0.000 0.761 34 E CB 1.673 31.391 29.700 0.030 0.000 1.156 34 E HN 0.504 nan 8.360 nan 0.000 0.412 35 K N 2.707 123.079 120.400 -0.046 0.000 2.103 35 K HA 0.066 4.385 4.320 -0.003 0.000 0.204 35 K C 0.901 177.438 176.600 -0.105 0.000 1.052 35 K CA 1.239 57.477 56.287 -0.082 0.000 0.945 35 K CB 0.094 32.517 32.500 -0.128 0.000 0.722 35 K HN 0.401 nan 8.250 nan 0.000 0.443 36 G N 0.569 109.282 108.800 -0.144 0.000 3.441 36 G HA2 0.262 4.220 3.960 -0.003 0.000 0.195 36 G HA3 0.262 4.220 3.960 -0.003 0.000 0.195 36 G C -0.370 174.576 174.900 0.077 0.000 1.633 36 G CA 0.226 45.310 45.100 -0.026 0.000 0.895 36 G HN 0.405 nan 8.290 nan 0.000 0.654 37 T N -2.473 112.178 114.554 0.160 0.000 2.910 37 T HA 0.564 4.912 4.350 -0.003 0.000 0.287 37 T C -0.206 174.569 174.700 0.125 0.000 1.050 37 T CA -0.652 61.518 62.100 0.116 0.000 1.011 37 T CB 1.548 70.480 68.868 0.106 0.000 1.195 37 T HN 0.352 nan 8.240 nan 0.000 0.540 38 V N 1.696 121.654 119.914 0.074 0.000 2.584 38 V HA 0.363 4.481 4.120 -0.003 0.000 0.303 38 V C 1.708 177.863 176.094 0.103 0.000 1.035 38 V CA 1.526 63.865 62.300 0.065 0.000 1.172 38 V CB -0.315 31.512 31.823 0.008 0.000 0.896 38 V HN 1.532 nan 8.190 nan 0.000 0.486 39 G N 3.572 112.475 108.800 0.171 0.000 2.160 39 G HA2 -0.342 3.617 3.960 -0.003 0.000 0.244 39 G HA3 -0.342 3.617 3.960 -0.003 0.000 0.244 39 G C 0.630 175.697 174.900 0.277 0.000 1.022 39 G CA 0.844 46.113 45.100 0.283 0.000 0.741 39 G HN 1.240 nan 8.290 nan 0.000 0.508 40 H N 0.858 120.020 119.070 0.153 0.000 2.292 40 H HA -0.155 4.399 4.556 -0.003 0.000 0.292 40 H C 2.734 178.150 175.328 0.147 0.000 1.100 40 H CA 3.062 59.203 56.048 0.154 0.000 1.238 40 H CB -0.140 29.681 29.762 0.099 0.000 1.355 40 H HN 0.413 nan 8.280 nan 0.000 0.484 41 S N -0.421 115.255 115.700 -0.040 0.000 2.368 41 S HA -0.134 4.335 4.470 -0.003 0.000 0.225 41 S C 1.907 176.097 174.600 -0.683 0.000 1.030 41 S CA 1.334 59.282 58.200 -0.420 0.000 0.999 41 S CB -0.456 62.427 63.200 -0.528 0.000 0.844 41 S HN 0.388 nan 8.310 nan 0.000 0.459 42 F N 1.843 121.472 119.950 -0.535 0.000 2.171 42 F HA -0.046 4.480 4.527 -0.003 0.000 0.300 42 F C 2.215 177.664 175.800 -0.584 0.000 1.090 42 F CA 0.917 58.344 58.000 -0.955 0.000 1.293 42 F CB -0.412 38.201 39.000 -0.644 0.000 1.013 42 F HN 0.091 nan 8.300 nan 0.000 0.486 43 K N -0.834 119.470 120.400 -0.159 0.000 2.283 43 K HA -0.108 4.210 4.320 -0.003 0.000 0.202 43 K C 0.909 177.306 176.600 -0.338 0.000 1.048 43 K CA 0.980 57.141 56.287 -0.211 0.000 0.948 43 K CB -0.259 32.114 32.500 -0.212 0.000 0.742 43 K HN 0.426 nan 8.250 nan 0.000 0.458 44 H N -1.330 117.663 119.070 -0.128 0.000 2.505 44 H HA 0.048 4.602 4.556 -0.003 0.000 0.286 44 H C -0.211 175.303 175.328 0.309 0.000 1.072 44 H CA -0.396 55.688 56.048 0.059 0.000 1.141 44 H CB 0.157 29.958 29.762 0.064 0.000 1.550 44 H HN 0.065 nan 8.280 nan 0.000 0.547 45 W N 2.666 123.997 121.300 0.051 0.000 2.150 45 W HA 0.174 4.832 4.660 -0.003 0.000 0.341 45 W C -1.965 174.620 176.519 0.109 0.000 1.276 45 W CA -2.519 54.912 57.345 0.144 0.000 1.238 45 W CB -0.485 29.049 29.460 0.122 0.000 1.128 45 W HN 0.069 nan 8.180 nan 0.000 0.581 46 P HA -0.067 nan 4.420 nan 0.000 0.267 46 P C 1.032 178.463 177.300 0.218 0.000 1.200 46 P CA 0.170 63.330 63.100 0.100 0.000 0.772 46 P CB 0.595 32.238 31.700 -0.095 0.000 0.855 47 K N 1.766 122.254 120.400 0.147 0.000 2.152 47 K HA -0.158 4.160 4.320 -0.003 0.000 0.206 47 K C 1.434 178.158 176.600 0.207 0.000 1.048 47 K CA 2.117 58.495 56.287 0.152 0.000 0.933 47 K CB -0.193 32.362 32.500 0.091 0.000 0.721 47 K HN 0.551 nan 8.250 nan 0.000 0.447 48 S N -0.695 115.156 115.700 0.251 0.000 2.524 48 S HA 0.022 4.490 4.470 -0.003 0.000 0.216 48 S C 0.560 175.347 174.600 0.311 0.000 0.987 48 S CA -0.226 58.133 58.200 0.264 0.000 0.909 48 S CB 0.005 63.364 63.200 0.266 0.000 0.781 48 S HN 0.074 nan 8.310 nan 0.000 0.521 49 T N 4.359 119.126 114.554 0.355 0.000 2.908 49 T HA 0.233 4.582 4.350 -0.003 0.000 0.301 49 T C 0.038 174.992 174.700 0.424 0.000 1.019 49 T CA 0.189 62.508 62.100 0.364 0.000 1.152 49 T CB 0.156 69.212 68.868 0.314 0.000 0.966 49 T HN 0.263 nan 8.240 nan 0.000 0.540 50 R N 1.728 122.446 120.500 0.364 0.000 2.750 50 R HA 0.394 4.733 4.340 -0.003 0.000 0.281 50 R C 0.111 176.587 176.300 0.294 0.000 0.972 50 R CA -0.808 55.514 56.100 0.369 0.000 0.912 50 R CB 1.267 31.751 30.300 0.308 0.000 1.187 50 R HN 0.808 nan 8.270 nan 0.000 0.464 51 T N -0.888 113.865 114.554 0.331 0.000 2.908 51 T HA 0.063 4.411 4.350 -0.003 0.000 0.301 51 T C 1.843 176.607 174.700 0.106 0.000 1.019 51 T CA -0.335 61.913 62.100 0.247 0.000 1.152 51 T CB 0.136 69.135 68.868 0.219 0.000 0.966 51 T HN 0.679 nan 8.240 nan 0.000 0.540 52 I N 0.731 121.382 120.570 0.136 0.000 2.546 52 I HA 0.043 4.211 4.170 -0.003 0.000 0.255 52 I C 1.118 177.313 176.117 0.131 0.000 1.163 52 I CA -0.018 61.359 61.300 0.129 0.000 1.457 52 I CB -0.970 37.170 38.000 0.233 0.000 1.092 52 I HN 0.715 nan 8.210 nan 0.000 0.434 53 T N 1.890 116.506 114.554 0.104 0.000 2.794 53 T HA 0.441 4.790 4.350 -0.003 0.000 0.296 53 T C -2.399 172.219 174.700 -0.137 0.000 0.949 53 T CA -1.760 60.334 62.100 -0.010 0.000 1.101 53 T CB 0.808 69.677 68.868 0.002 0.000 0.905 53 T HN 0.133 nan 8.240 nan 0.000 0.516 54 P HA 0.329 nan 4.420 nan 0.000 0.290 54 P C -0.599 176.562 177.300 -0.232 0.000 1.276 54 P CA -0.593 62.236 63.100 -0.452 0.000 0.808 54 P CB 1.101 32.595 31.700 -0.342 0.000 0.966 55 S N 2.812 118.386 115.700 -0.211 0.000 2.499 55 S HA 0.572 5.041 4.470 -0.003 0.000 0.279 55 S C -0.700 173.912 174.600 0.021 0.000 1.219 55 S CA -0.135 58.018 58.200 -0.078 0.000 1.062 55 S CB -0.469 62.685 63.200 -0.077 0.000 0.978 55 S HN 0.445 nan 8.310 nan 0.000 0.489 56 F N 1.766 121.662 119.950 -0.089 0.000 2.596 56 F HA 0.313 4.838 4.527 -0.003 0.000 0.311 56 F C -0.177 175.604 175.800 -0.032 0.000 1.116 56 F CA -0.514 57.453 58.000 -0.056 0.000 0.957 56 F CB 1.527 40.488 39.000 -0.065 0.000 1.250 56 F HN 0.352 nan 8.300 nan 0.000 0.444 57 T N 3.260 117.564 114.554 -0.417 0.000 3.414 57 T HA 0.116 4.464 4.350 -0.003 0.000 0.304 57 T C 0.949 175.649 174.700 0.001 0.000 1.241 57 T CA 0.374 62.370 62.100 -0.173 0.000 1.076 57 T CB -0.297 68.467 68.868 -0.173 0.000 1.134 57 T HN 0.583 nan 8.240 nan 0.000 0.759 58 S N 1.699 117.533 115.700 0.224 0.000 2.575 58 S HA -0.004 4.464 4.470 -0.003 0.000 0.215 58 S C 1.726 176.423 174.600 0.162 0.000 0.966 58 S CA -0.378 57.983 58.200 0.269 0.000 0.911 58 S CB -0.184 63.157 63.200 0.234 0.000 0.780 58 S HN 0.465 nan 8.310 nan 0.000 0.514 59 N N 2.950 121.695 118.700 0.074 0.000 2.111 59 N HA -0.137 4.601 4.740 -0.003 0.000 0.197 59 N C 1.771 177.289 175.510 0.013 0.000 1.011 59 N CA 1.903 54.962 53.050 0.014 0.000 0.880 59 N CB -1.082 37.372 38.487 -0.055 0.000 1.031 59 N HN 0.606 nan 8.380 nan 0.000 0.444 60 G N -0.682 108.157 108.800 0.065 0.000 2.421 60 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.216 60 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.216 60 G C 0.343 175.170 174.900 -0.123 0.000 1.171 60 G CA 0.367 45.457 45.100 -0.016 0.000 0.775 60 G HN 0.279 nan 8.290 nan 0.000 0.543 61 F N 2.136 122.080 119.950 -0.010 0.000 2.894 61 F HA 0.518 5.043 4.527 -0.003 0.000 0.310 61 F C 1.210 177.003 175.800 -0.013 0.000 1.204 61 F CA 0.029 58.024 58.000 -0.009 0.000 1.290 61 F CB 0.076 39.076 39.000 -0.000 0.000 1.317 61 F HN 0.443 nan 8.300 nan 0.000 0.545 68 A N 1.037 123.894 122.820 0.061 0.000 2.371 68 A HA 0.507 4.825 4.320 -0.003 0.000 0.257 68 A C 1.189 178.934 177.584 0.269 0.000 1.089 68 A CA -0.131 51.981 52.037 0.124 0.000 0.794 68 A CB 0.025 19.079 19.000 0.091 0.000 1.029 68 A HN 0.180 nan 8.150 nan 0.000 0.488 69 I N -0.076 120.742 120.570 0.412 0.000 3.976 69 I HA 0.244 4.413 4.170 -0.003 0.000 0.337 69 I C 0.590 176.910 176.117 0.339 0.000 1.359 69 I CA 0.053 61.598 61.300 0.408 0.000 1.098 69 I CB -0.817 37.475 38.000 0.488 0.000 1.027 69 I HN 0.436 nan 8.210 nan 0.000 0.394 73 T N -1.836 112.738 114.554 0.032 0.000 2.926 73 T HA 0.777 5.125 4.350 -0.003 0.000 0.289 73 T C -0.401 174.352 174.700 0.088 0.000 1.054 73 T CA -0.918 61.243 62.100 0.101 0.000 1.015 73 T CB 2.807 71.833 68.868 0.263 0.000 1.167 73 T HN -0.116 nan 8.240 nan 0.000 0.526 74 S N 0.932 116.703 115.700 0.119 0.000 2.550 74 S HA 0.435 4.903 4.470 -0.003 0.000 0.274 74 S C -2.558 172.016 174.600 -0.044 0.000 1.110 74 S CA -0.913 57.288 58.200 0.002 0.000 1.013 74 S CB 1.427 64.638 63.200 0.018 0.000 1.152 74 S HN 0.479 nan 8.310 nan 0.000 0.450 75 P HA -0.039 nan 4.420 nan 0.000 0.217 75 P C 1.417 178.741 177.300 0.040 0.000 1.148 75 P CA 1.533 64.550 63.100 -0.139 0.000 0.828 75 P CB 0.107 31.655 31.700 -0.253 0.000 0.783 76 A N -1.459 121.354 122.820 -0.011 0.000 1.930 76 A HA -0.185 4.133 4.320 -0.003 0.000 0.217 76 A C 2.052 179.625 177.584 -0.018 0.000 1.175 76 A CA 1.171 53.196 52.037 -0.020 0.000 0.627 76 A CB -1.683 17.268 19.000 -0.081 0.000 0.815 76 A HN 0.136 nan 8.150 nan 0.000 0.443 77 F N 1.437 121.301 119.950 -0.144 0.000 2.060 77 F HA -0.133 4.393 4.527 -0.003 0.000 0.295 77 F C 2.544 178.226 175.800 -0.196 0.000 1.120 77 F CA 2.386 60.291 58.000 -0.157 0.000 1.205 77 F CB -0.811 38.106 39.000 -0.139 0.000 0.986 77 F HN 0.211 nan 8.300 nan 0.000 0.470 78 T N 0.058 114.460 114.554 -0.254 0.000 2.720 78 T HA -0.195 4.153 4.350 -0.003 0.000 0.268 78 T C 1.400 175.616 174.700 -0.808 0.000 1.037 78 T CA 1.871 63.587 62.100 -0.640 0.000 1.144 78 T CB -0.508 67.888 68.868 -0.787 0.000 0.864 78 T HN 0.216 nan 8.240 nan 0.000 0.444 79 F N 0.401 120.285 119.950 -0.110 0.000 2.728 79 F HA 0.374 4.899 4.527 -0.003 0.000 0.314 79 F C 0.775 176.523 175.800 -0.086 0.000 1.094 79 F CA -1.134 56.814 58.000 -0.087 0.000 1.217 79 F CB -0.694 38.276 39.000 -0.051 0.000 1.056 79 F HN 0.017 nan 8.300 nan 0.000 0.577 80 N N 1.265 119.970 118.700 0.009 0.000 2.721 80 N HA -0.221 4.517 4.740 -0.003 0.000 0.249 80 N C -0.808 174.721 175.510 0.033 0.000 1.072 80 N CA 0.800 53.842 53.050 -0.015 0.000 0.710 80 N CB -0.877 37.585 38.487 -0.041 0.000 0.993 80 N HN 0.459 nan 8.380 nan 0.000 0.547 81 E N -0.593 119.643 120.200 0.061 0.000 2.312 81 E HA 0.253 4.601 4.350 -0.003 0.000 0.267 81 E C 0.685 177.290 176.600 0.009 0.000 0.894 81 E CA -0.672 55.760 56.400 0.054 0.000 0.773 81 E CB 1.952 31.696 29.700 0.072 0.000 1.241 81 E HN 0.264 nan 8.360 nan 0.000 0.432 82 E N 0.701 120.892 120.200 -0.016 0.000 2.175 82 E HA 0.008 4.356 4.350 -0.003 0.000 0.195 82 E C -0.097 176.290 176.600 -0.354 0.000 0.934 82 E CA 0.244 56.553 56.400 -0.153 0.000 0.870 82 E CB 0.511 30.137 29.700 -0.124 0.000 0.838 82 E HN 0.395 nan 8.360 nan 0.000 0.474 83 H N 1.268 120.306 119.070 -0.054 0.000 2.581 83 H HA 0.230 4.784 4.556 -0.003 0.000 0.308 83 H C -0.390 174.936 175.328 -0.003 0.000 1.040 83 H CA -0.548 55.419 56.048 -0.135 0.000 1.231 83 H CB 0.843 30.381 29.762 -0.374 0.000 1.396 83 H HN 0.133 nan 8.280 nan 0.000 0.467 84 I N 3.044 123.683 120.570 0.115 0.000 2.365 84 I HA 0.020 4.188 4.170 -0.003 0.000 0.291 84 I C 1.256 177.504 176.117 0.218 0.000 1.004 84 I CA -0.470 60.906 61.300 0.127 0.000 1.311 84 I CB 0.951 39.029 38.000 0.129 0.000 1.401 84 I HN 0.474 nan 8.210 nan 0.000 0.491 85 S N 3.866 119.659 115.700 0.155 0.000 2.593 85 S HA 0.266 4.734 4.470 -0.003 0.000 0.269 85 S C 1.331 176.001 174.600 0.118 0.000 1.334 85 S CA -0.074 58.250 58.200 0.208 0.000 1.015 85 S CB 1.226 64.496 63.200 0.117 0.000 0.912 85 S HN 0.836 nan 8.310 nan 0.000 0.541 86 G N 0.127 109.010 108.800 0.139 0.000 2.422 86 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.218 86 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.218 86 G C 1.196 176.001 174.900 -0.159 0.000 1.146 86 G CA 0.758 45.675 45.100 -0.306 0.000 0.769 86 G HN 0.883 nan 8.290 nan 0.000 0.547 87 E N -0.068 120.088 120.200 -0.072 0.000 2.051 87 E HA -0.133 4.215 4.350 -0.003 0.000 0.192 87 E C 2.536 179.042 176.600 -0.155 0.000 0.991 87 E CA 1.496 57.840 56.400 -0.093 0.000 0.799 87 E CB -0.105 29.559 29.700 -0.059 0.000 0.748 87 E HN 0.362 nan 8.360 nan 0.000 0.449 88 T N -0.132 114.298 114.554 -0.207 0.000 2.788 88 T HA -0.177 4.172 4.350 -0.003 0.000 0.268 88 T C 1.444 175.915 174.700 -0.382 0.000 1.044 88 T CA 1.274 63.108 62.100 -0.443 0.000 1.139 88 T CB -0.416 68.151 68.868 -0.502 0.000 0.867 88 T HN 0.313 nan 8.240 nan 0.000 0.454 89 Y N 1.669 121.772 120.300 -0.329 0.000 2.263 89 Y HA 0.084 4.632 4.550 -0.003 0.000 0.292 89 Y C 2.515 178.214 175.900 -0.336 0.000 1.130 89 Y CA 0.681 58.575 58.100 -0.343 0.000 1.179 89 Y CB -0.526 37.565 38.460 -0.614 0.000 0.998 89 Y HN 0.186 nan 8.280 nan 0.000 0.532 90 A N 0.016 122.709 122.820 -0.211 0.000 1.908 90 A HA -0.275 4.043 4.320 -0.003 0.000 0.218 90 A C 2.195 179.703 177.584 -0.126 0.000 1.181 90 A CA 2.078 54.036 52.037 -0.132 0.000 0.627 90 A CB -0.829 18.141 19.000 -0.050 0.000 0.818 90 A HN 0.604 nan 8.150 nan 0.000 0.445 91 E N -1.727 118.407 120.200 -0.109 0.000 2.106 91 E HA -0.208 4.140 4.350 -0.003 0.000 0.192 91 E C 1.815 178.457 176.600 0.071 0.000 0.984 91 E CA 1.224 57.615 56.400 -0.014 0.000 0.806 91 E CB -0.275 29.428 29.700 0.005 0.000 0.750 91 E HN 0.749 nan 8.360 nan 0.000 0.458 92 Y N 1.282 121.548 120.300 -0.057 0.000 2.128 92 Y HA -0.233 4.316 4.550 -0.003 0.000 0.284 92 Y C 1.865 177.656 175.900 -0.182 0.000 1.154 92 Y CA 1.708 59.786 58.100 -0.037 0.000 1.149 92 Y CB -0.430 37.887 38.460 -0.240 0.000 0.976 92 Y HN 0.003 nan 8.280 nan 0.000 0.505 93 L N 0.014 120.906 121.223 -0.552 0.000 2.131 93 L HA -0.215 4.123 4.340 -0.003 0.000 0.210 93 L C 2.570 179.276 176.870 -0.273 0.000 1.092 93 L CA 1.659 56.205 54.840 -0.491 0.000 0.759 93 L CB -0.570 41.322 42.059 -0.279 0.000 0.903 93 L HN 0.281 nan 8.230 nan 0.000 0.435 94 Q N -0.110 119.588 119.800 -0.169 0.000 2.079 94 Q HA -0.137 4.202 4.340 -0.003 0.000 0.200 94 Q C 2.158 178.106 176.000 -0.087 0.000 0.974 94 Q CA 1.601 57.349 55.803 -0.093 0.000 0.840 94 Q CB -0.224 28.486 28.738 -0.046 0.000 0.898 94 Q HN 0.249 nan 8.270 nan 0.000 0.430 95 V N -0.545 119.314 119.914 -0.091 0.000 2.287 95 V HA -0.245 3.874 4.120 -0.003 0.000 0.248 95 V C 2.197 178.244 176.094 -0.079 0.000 1.053 95 V CA 1.694 63.951 62.300 -0.072 0.000 1.027 95 V CB -0.503 31.283 31.823 -0.060 0.000 0.646 95 V HN 0.253 nan 8.190 nan 0.000 0.447 96 V N 0.012 119.823 119.914 -0.172 0.000 2.427 96 V HA -0.206 3.912 4.120 -0.003 0.000 0.248 96 V C 2.644 178.789 176.094 0.086 0.000 1.051 96 V CA 1.827 64.091 62.300 -0.060 0.000 1.048 96 V CB -0.973 30.677 31.823 -0.287 0.000 0.666 96 V HN 0.560 nan 8.190 nan 0.000 0.456 97 A N 0.535 123.339 122.820 -0.028 0.000 1.902 97 A HA -0.222 4.096 4.320 -0.003 0.000 0.217 97 A C 2.060 179.649 177.584 0.010 0.000 1.181 97 A CA 2.043 54.077 52.037 -0.006 0.000 0.623 97 A CB -0.651 18.315 19.000 -0.057 0.000 0.818 97 A HN 0.589 nan 8.150 nan 0.000 0.443 98 N N -0.786 117.908 118.700 -0.009 0.000 2.120 98 N HA -0.171 4.568 4.740 -0.003 0.000 0.188 98 N C 1.633 177.130 175.510 -0.022 0.000 1.024 98 N CA 1.823 54.861 53.050 -0.021 0.000 0.852 98 N CB -0.745 37.728 38.487 -0.023 0.000 1.003 98 N HN 0.821 nan 8.380 nan 0.000 0.424 99 H N -0.582 118.424 119.070 -0.106 0.000 2.321 99 H HA -0.058 4.496 4.556 -0.003 0.000 0.300 99 H C 0.942 176.111 175.328 -0.266 0.000 1.087 99 H CA 1.655 57.574 56.048 -0.214 0.000 1.319 99 H CB -0.211 29.365 29.762 -0.310 0.000 1.379 99 H HN 0.228 nan 8.280 nan 0.000 0.501 100 Y N 0.994 121.277 120.300 -0.029 0.000 2.471 100 Y HA 0.098 4.647 4.550 -0.003 0.000 0.286 100 Y C 0.113 175.955 175.900 -0.097 0.000 1.188 100 Y CA 0.572 58.627 58.100 -0.074 0.000 1.286 100 Y CB -0.092 38.371 38.460 0.006 0.000 1.072 100 Y HN 0.289 nan 8.280 nan 0.000 0.517 101 E N 0.390 120.585 120.200 -0.009 0.000 2.230 101 E HA -0.228 4.120 4.350 -0.003 0.000 0.206 101 E C -0.802 175.782 176.600 -0.027 0.000 1.309 101 E CA -0.028 56.347 56.400 -0.041 0.000 0.697 101 E CB -1.706 27.957 29.700 -0.063 0.000 1.146 101 E HN 0.439 nan 8.360 nan 0.000 0.363 102 L N 0.620 121.827 121.223 -0.028 0.000 2.417 102 L HA 0.224 4.562 4.340 -0.003 0.000 0.268 102 L C 0.953 177.751 176.870 -0.119 0.000 1.158 102 L CA -0.435 54.370 54.840 -0.057 0.000 0.819 102 L CB 0.348 42.372 42.059 -0.058 0.000 1.112 102 L HN 0.126 nan 8.230 nan 0.000 0.458 103 N N 3.462 122.076 118.700 -0.144 0.000 2.558 103 N HA 0.403 5.141 4.740 -0.003 0.000 0.233 103 N C -1.057 174.223 175.510 -0.383 0.000 1.038 103 N CA -0.112 52.784 53.050 -0.257 0.000 0.934 103 N CB 0.104 38.500 38.487 -0.152 0.000 1.175 103 N HN 0.404 nan 8.380 nan 0.000 0.512 104 I N 2.640 122.913 120.570 -0.496 0.000 2.474 104 I HA 0.387 4.556 4.170 -0.003 0.000 0.294 104 I C -0.758 174.988 176.117 -0.618 0.000 1.005 104 I CA -0.898 60.162 61.300 -0.401 0.000 1.113 104 I CB 1.345 39.231 38.000 -0.190 0.000 1.289 104 I HN 0.217 nan 8.210 nan 0.000 0.436 105 F N 3.868 123.770 119.950 -0.080 0.000 2.382 105 F HA 0.403 4.928 4.527 -0.003 0.000 0.361 105 F C 0.542 176.320 175.800 -0.036 0.000 1.109 105 F CA -0.633 57.335 58.000 -0.053 0.000 1.031 105 F CB 0.852 39.797 39.000 -0.091 0.000 1.234 105 F HN 0.412 nan 8.300 nan 0.000 0.445 106 E N 1.213 121.471 120.200 0.097 0.000 2.342 106 E HA 0.197 4.546 4.350 -0.003 0.000 0.257 106 E C -0.168 176.484 176.600 0.088 0.000 1.150 106 E CA -0.682 55.761 56.400 0.071 0.000 0.926 106 E CB 0.310 30.036 29.700 0.044 0.000 1.074 106 E HN 0.569 nan 8.360 nan 0.000 0.449 107 N N -0.101 118.633 118.700 0.058 0.000 2.714 107 N HA -0.160 4.578 4.740 -0.003 0.000 0.252 107 N C -1.446 174.097 175.510 0.055 0.000 1.014 107 N CA 0.703 53.781 53.050 0.047 0.000 0.735 107 N CB -0.850 37.669 38.487 0.053 0.000 0.924 107 N HN 0.213 nan 8.380 nan 0.000 0.540 108 T N -0.027 114.557 114.554 0.050 0.000 2.963 108 T HA 0.342 4.690 4.350 -0.003 0.000 0.328 108 T C 0.015 174.730 174.700 0.025 0.000 1.048 108 T CA -0.595 61.537 62.100 0.055 0.000 1.033 108 T CB 1.269 70.187 68.868 0.083 0.000 1.010 108 T HN -0.016 nan 8.240 nan 0.000 0.469 109 V N 3.896 123.820 119.914 0.016 0.000 2.387 109 V HA 0.178 4.296 4.120 -0.003 0.000 0.260 109 V C 0.763 176.868 176.094 0.018 0.000 1.054 109 V CA -0.744 61.560 62.300 0.006 0.000 0.967 109 V CB 0.495 32.318 31.823 -0.001 0.000 1.036 109 V HN 0.645 nan 8.190 nan 0.000 0.481 110 V N 5.753 125.677 119.914 0.017 0.000 2.529 110 V HA 0.090 4.209 4.120 -0.003 0.000 0.292 110 V C 1.488 177.595 176.094 0.021 0.000 1.028 110 V CA 1.051 63.363 62.300 0.019 0.000 1.074 110 V CB 1.062 32.892 31.823 0.013 0.000 0.958 110 V HN 1.104 nan 8.190 nan 0.000 0.481 111 T N 0.725 115.289 114.554 0.017 0.000 3.018 111 T HA 0.172 4.520 4.350 -0.003 0.000 0.246 111 T C 0.617 175.322 174.700 0.009 0.000 1.026 111 T CA -0.007 62.103 62.100 0.016 0.000 1.081 111 T CB 0.275 69.151 68.868 0.013 0.000 0.970 111 T HN 0.536 nan 8.240 nan 0.000 0.475 112 N N 0.093 118.792 118.700 -0.001 0.000 2.371 112 N HA 0.413 5.152 4.740 -0.003 0.000 0.280 112 N C -2.006 173.487 175.510 -0.029 0.000 1.084 112 N CA -0.471 52.571 53.050 -0.013 0.000 0.892 112 N CB 2.322 40.804 38.487 -0.008 0.000 1.653 112 N HN 0.208 nan 8.380 nan 0.000 0.480 113 I N 1.975 122.509 120.570 -0.060 0.000 2.465 113 I HA 0.382 4.551 4.170 -0.003 0.000 0.291 113 I C -0.195 175.849 176.117 -0.121 0.000 1.014 113 I CA -0.553 60.693 61.300 -0.090 0.000 1.093 113 I CB 1.968 39.873 38.000 -0.158 0.000 1.267 113 I HN 0.543 nan 8.210 nan 0.000 0.431 114 S N 3.636 119.311 115.700 -0.043 0.000 2.579 114 S HA 0.814 5.283 4.470 -0.003 0.000 0.272 114 S C -0.708 173.938 174.600 0.077 0.000 1.141 114 S CA -0.929 57.253 58.200 -0.030 0.000 0.843 114 S CB 1.943 65.144 63.200 0.001 0.000 1.122 114 S HN 0.723 nan 8.310 nan 0.000 0.468 115 A N 1.224 124.062 122.820 0.031 0.000 2.366 115 A HA 0.676 4.994 4.320 -0.003 0.000 0.272 115 A C -0.523 176.999 177.584 -0.104 0.000 1.135 115 A CA -0.230 51.751 52.037 -0.093 0.000 0.804 115 A CB -0.161 18.817 19.000 -0.037 0.000 1.064 115 A HN 0.768 nan 8.150 nan 0.000 0.499 116 D N 0.773 121.060 120.400 -0.188 0.000 2.621 116 D HA 0.376 5.014 4.640 -0.003 0.000 0.255 116 D C 0.303 176.390 176.300 -0.354 0.000 1.122 116 D CA -0.464 53.403 54.000 -0.222 0.000 1.096 116 D CB 0.765 41.440 40.800 -0.209 0.000 1.282 116 D HN 0.447 nan 8.370 nan 0.000 0.619 117 D N 0.072 120.246 120.400 -0.376 0.000 2.077 117 D HA -0.083 4.555 4.640 -0.003 0.000 0.193 117 D C 1.398 177.459 176.300 -0.398 0.000 0.989 117 D CA 1.663 55.464 54.000 -0.331 0.000 0.831 117 D CB -0.293 40.347 40.800 -0.268 0.000 0.979 117 D HN 0.338 nan 8.370 nan 0.000 0.449 118 A N -1.329 121.133 122.820 -0.597 0.000 2.275 118 A HA 0.275 4.594 4.320 -0.003 0.000 0.212 118 A C -0.249 177.088 177.584 -0.412 0.000 1.201 118 A CA 0.264 52.031 52.037 -0.450 0.000 0.843 118 A CB -0.441 18.366 19.000 -0.321 0.000 0.873 118 A HN 0.417 nan 8.150 nan 0.000 0.492 119 Y N -5.547 114.577 120.300 -0.293 0.000 2.925 119 Y HA 0.610 5.159 4.550 -0.002 0.000 0.349 119 Y C -1.296 174.390 175.900 -0.355 0.000 1.342 119 Y CA -2.880 55.033 58.100 -0.313 0.000 1.093 119 Y CB 0.025 38.234 38.460 -0.419 0.000 1.571 119 Y HN -0.062 nan 8.280 nan 0.000 0.438 120 Y N 0.447 120.883 120.300 0.226 0.000 2.334 120 Y HA 0.631 5.180 4.550 -0.003 0.000 0.328 120 Y C 0.251 176.253 175.900 0.170 0.000 1.130 120 Y CA -0.374 57.792 58.100 0.109 0.000 1.163 120 Y CB 1.970 40.412 38.460 -0.031 0.000 1.207 120 Y HN 0.587 nan 8.280 nan 0.000 0.471 121 T N 5.022 119.738 114.554 0.270 0.000 2.794 121 T HA 0.569 4.917 4.350 -0.003 0.000 0.280 121 T C -0.422 174.288 174.700 0.018 0.000 0.987 121 T CA -0.532 61.646 62.100 0.131 0.000 0.993 121 T CB 0.305 69.289 68.868 0.193 0.000 0.939 121 T HN 0.352 nan 8.240 nan 0.000 0.449 122 I N 2.890 123.416 120.570 -0.073 0.000 2.390 122 I HA 0.492 4.660 4.170 -0.003 0.000 0.283 122 I C 0.398 176.493 176.117 -0.037 0.000 1.016 122 I CA -0.905 60.377 61.300 -0.029 0.000 1.151 122 I CB 1.185 39.193 38.000 0.013 0.000 1.293 122 I HN 0.626 nan 8.210 nan 0.000 0.458 123 A N 4.857 127.661 122.820 -0.027 0.000 2.366 123 A HA 0.733 5.051 4.320 -0.003 0.000 0.272 123 A C 0.295 177.882 177.584 0.004 0.000 1.135 123 A CA -0.108 51.915 52.037 -0.024 0.000 0.804 123 A CB 0.461 19.449 19.000 -0.019 0.000 1.064 123 A HN 0.729 nan 8.150 nan 0.000 0.499 124 T N -2.074 112.487 114.554 0.011 0.000 2.804 124 T HA 0.527 4.876 4.350 -0.003 0.000 0.290 124 T C 0.822 175.531 174.700 0.015 0.000 1.099 124 T CA 0.274 62.394 62.100 0.032 0.000 1.011 124 T CB 0.925 69.846 68.868 0.088 0.000 1.291 124 T HN 0.984 nan 8.240 nan 0.000 0.523 125 T N -2.428 112.140 114.554 0.022 0.000 3.148 125 T HA 0.149 4.497 4.350 -0.003 0.000 0.253 125 T C 1.349 176.059 174.700 0.016 0.000 1.134 125 T CA 1.128 63.237 62.100 0.015 0.000 1.051 125 T CB -0.388 68.490 68.868 0.016 0.000 0.959 125 T HN 0.648 nan 8.240 nan 0.000 0.525 126 T N 1.309 115.878 114.554 0.025 0.000 3.480 126 T HA 0.294 4.643 4.350 -0.003 0.000 0.229 126 T C 0.012 174.692 174.700 -0.034 0.000 0.944 126 T CA 0.325 62.438 62.100 0.021 0.000 1.388 126 T CB 0.310 69.221 68.868 0.072 0.000 1.180 126 T HN 0.773 nan 8.240 nan 0.000 0.414 127 E N -0.217 119.934 120.200 -0.081 0.000 2.458 127 E HA 0.497 4.845 4.350 -0.003 0.000 0.278 127 E C -1.541 174.847 176.600 -0.353 0.000 1.004 127 E CA -0.870 55.388 56.400 -0.236 0.000 0.823 127 E CB 1.263 30.761 29.700 -0.337 0.000 1.396 127 E HN 0.039 nan 8.360 nan 0.000 0.463 128 T N 1.118 115.426 114.554 -0.410 0.000 2.889 128 T HA 0.400 4.749 4.350 -0.003 0.000 0.291 128 T C -1.215 173.060 174.700 -0.708 0.000 0.995 128 T CA -0.051 61.806 62.100 -0.405 0.000 1.092 128 T CB 0.107 68.803 68.868 -0.287 0.000 0.954 128 T HN 0.277 nan 8.240 nan 0.000 0.506 129 Y N 0.771 120.820 120.300 -0.419 0.000 2.602 129 Y HA 0.518 5.066 4.550 -0.003 0.000 0.342 129 Y C 0.525 176.042 175.900 -0.640 0.000 1.029 129 Y CA -1.143 56.713 58.100 -0.406 0.000 1.080 129 Y CB 1.688 40.033 38.460 -0.191 0.000 1.284 129 Y HN 0.586 nan 8.280 nan 0.000 0.485 130 H N 0.411 119.488 119.070 0.011 0.000 2.771 130 H HA 0.842 5.396 4.556 -0.003 0.000 0.361 130 H C -1.261 174.010 175.328 -0.096 0.000 1.108 130 H CA -1.032 54.846 56.048 -0.284 0.000 1.201 130 H CB 1.984 31.177 29.762 -0.949 0.000 1.681 130 H HN 0.780 nan 8.280 nan 0.000 0.534 131 A N 1.987 124.867 122.820 0.101 0.000 2.589 131 A HA 0.277 4.595 4.320 -0.003 0.000 0.296 131 A C -0.078 177.684 177.584 0.297 0.000 1.062 131 A CA -0.668 51.519 52.037 0.250 0.000 0.686 131 A CB 1.501 20.657 19.000 0.261 0.000 1.282 131 A HN 0.613 nan 8.150 nan 0.000 0.404 132 D N 0.052 120.648 120.400 0.327 0.000 2.091 132 D HA 0.006 4.644 4.640 -0.003 0.000 0.199 132 D C -0.270 176.035 176.300 0.009 0.000 0.980 132 D CA 2.194 56.284 54.000 0.151 0.000 0.831 132 D CB -0.060 40.794 40.800 0.089 0.000 0.987 132 D HN 0.570 nan 8.370 nan 0.000 0.460 133 Y N 0.070 120.520 120.300 0.250 0.000 2.360 133 Y HA 0.369 4.917 4.550 -0.003 0.000 0.337 133 Y C 0.311 176.221 175.900 0.015 0.000 1.039 133 Y CA -0.898 57.280 58.100 0.129 0.000 1.109 133 Y CB 1.629 40.169 38.460 0.133 0.000 1.201 133 Y HN -0.213 nan 8.280 nan 0.000 0.458 134 I N 4.161 124.698 120.570 -0.054 0.000 2.406 134 I HA 0.273 4.441 4.170 -0.003 0.000 0.290 134 I C -1.079 174.891 176.117 -0.245 0.000 0.999 134 I CA -1.310 59.925 61.300 -0.109 0.000 1.124 134 I CB 0.930 38.791 38.000 -0.232 0.000 1.289 134 I HN 0.467 nan 8.210 nan 0.000 0.441 135 F N 5.226 125.276 119.950 0.167 0.000 2.361 135 F HA 0.352 4.878 4.527 -0.002 0.000 0.364 135 F C 0.422 176.303 175.800 0.134 0.000 1.117 135 F CA -0.854 57.255 58.000 0.182 0.000 1.071 135 F CB 1.465 40.531 39.000 0.110 0.000 1.188 135 F HN 0.043 nan 8.300 nan 0.000 0.464 136 V N 3.787 123.876 119.914 0.291 0.000 2.387 136 V HA 0.388 4.506 4.120 -0.003 0.000 0.260 136 V C 0.564 176.769 176.094 0.185 0.000 1.054 136 V CA -0.141 62.294 62.300 0.226 0.000 0.967 136 V CB 0.545 32.551 31.823 0.305 0.000 1.036 136 V HN 0.888 nan 8.190 nan 0.000 0.481 137 A N 3.154 126.057 122.820 0.137 0.000 2.812 137 A HA 0.360 4.678 4.320 -0.003 0.000 0.294 137 A C 1.324 178.944 177.584 0.059 0.000 1.014 137 A CA 0.277 52.366 52.037 0.087 0.000 1.024 137 A CB 0.030 19.084 19.000 0.090 0.000 1.162 137 A HN 0.789 nan 8.150 nan 0.000 0.511 138 T N -3.538 111.053 114.554 0.062 0.000 3.100 138 T HA 0.417 4.766 4.350 -0.003 0.000 0.253 138 T C 1.403 176.142 174.700 0.064 0.000 1.118 138 T CA 0.945 63.087 62.100 0.070 0.000 1.058 138 T CB -0.252 68.673 68.868 0.095 0.000 0.953 138 T HN 1.800 nan 8.240 nan 0.000 0.515 139 G N 2.860 111.673 108.800 0.022 0.000 2.574 139 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.282 139 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.282 139 G C 0.032 174.966 174.900 0.057 0.000 1.257 139 G CA 0.649 45.748 45.100 -0.001 0.000 0.956 139 G HN 0.846 nan 8.290 nan 0.000 0.560 140 D N -3.462 116.965 120.400 0.044 0.000 2.583 140 D HA 0.093 4.731 4.640 -0.003 0.000 0.282 140 D C 0.859 177.203 176.300 0.074 0.000 1.485 140 D CA 0.456 54.544 54.000 0.148 0.000 0.834 140 D CB -0.715 40.168 40.800 0.139 0.000 1.258 140 D HN 0.482 nan 8.370 nan 0.000 0.470 141 Y N 2.761 122.933 120.300 -0.214 0.000 2.333 141 Y HA -0.111 4.438 4.550 -0.003 0.000 0.290 141 Y C 1.556 177.462 175.900 0.009 0.000 1.144 141 Y CA 2.054 59.977 58.100 -0.295 0.000 1.228 141 Y CB -0.020 38.315 38.460 -0.208 0.000 0.985 141 Y HN 0.132 nan 8.280 nan 0.000 0.542 142 N N -1.156 117.513 118.700 -0.052 0.000 2.398 142 N HA -0.072 4.666 4.740 -0.003 0.000 0.188 142 N C -0.692 174.450 175.510 -0.613 0.000 1.122 142 N CA 0.348 53.199 53.050 -0.331 0.000 0.866 142 N CB -0.609 37.625 38.487 -0.422 0.000 0.970 142 N HN 0.248 nan 8.380 nan 0.000 0.462 143 F N 1.899 121.891 119.950 0.071 0.000 2.530 143 F HA 0.467 4.993 4.527 -0.002 0.000 0.318 143 F C -2.253 173.559 175.800 0.020 0.000 1.356 143 F CA -2.466 55.551 58.000 0.029 0.000 1.135 143 F CB 1.048 40.066 39.000 0.029 0.000 1.315 143 F HN -0.132 nan 8.300 nan 0.000 0.549 144 P HA 0.081 nan 4.420 nan 0.000 0.274 144 P C -0.610 176.435 177.300 -0.425 0.000 1.231 144 P CA -0.395 62.336 63.100 -0.616 0.000 0.790 144 P CB 1.170 32.089 31.700 -1.301 0.000 0.951 145 K N 2.544 122.708 120.400 -0.394 0.000 2.316 145 K HA 0.188 4.506 4.320 -0.003 0.000 0.289 145 K C 0.275 176.776 176.600 -0.166 0.000 1.070 145 K CA -0.010 56.158 56.287 -0.198 0.000 0.928 145 K CB 0.437 32.853 32.500 -0.139 0.000 1.039 145 K HN 0.306 nan 8.250 nan 0.000 0.480 146 K N 3.848 124.145 120.400 -0.171 0.000 2.679 146 K HA 0.163 4.482 4.320 -0.003 0.000 0.188 146 K C -2.002 174.442 176.600 -0.259 0.000 1.055 146 K CA -1.305 54.889 56.287 -0.154 0.000 1.006 146 K CB 1.116 33.563 32.500 -0.087 0.000 1.317 146 K HN 0.311 nan 8.250 nan 0.000 0.584 147 P HA 0.023 nan 4.420 nan 0.000 0.241 147 P C -0.471 176.505 177.300 -0.541 0.000 1.191 147 P CA 0.420 63.155 63.100 -0.607 0.000 0.771 147 P CB 0.242 31.447 31.700 -0.825 0.000 0.929 148 F N -0.968 118.991 119.950 0.015 0.000 2.509 148 F HA 0.571 5.096 4.527 -0.003 0.000 0.334 148 F C 2.001 177.808 175.800 0.013 0.000 1.060 148 F CA -1.076 56.940 58.000 0.026 0.000 0.997 148 F CB -0.163 38.866 39.000 0.048 0.000 1.271 148 F HN -0.421 nan 8.300 nan 0.000 0.488 149 K N 0.109 120.652 120.400 0.240 0.000 2.097 149 K HA -0.021 4.298 4.320 -0.003 0.000 0.206 149 K C -0.086 176.409 176.600 -0.175 0.000 1.049 149 K CA 1.688 57.985 56.287 0.017 0.000 0.933 149 K CB -1.038 31.501 32.500 0.065 0.000 0.717 149 K HN 0.621 nan 8.250 nan 0.000 0.442 150 Y N -2.244 118.184 120.300 0.213 0.000 2.693 150 Y HA 0.557 5.105 4.550 -0.003 0.000 0.331 150 Y C 0.729 176.733 175.900 0.174 0.000 1.092 150 Y CA -0.824 57.393 58.100 0.196 0.000 1.131 150 Y CB 2.419 41.047 38.460 0.280 0.000 1.318 150 Y HN 0.449 nan 8.280 nan 0.000 0.510 151 G N 0.791 109.770 108.800 0.298 0.000 2.764 151 G HA2 0.046 4.005 3.960 -0.003 0.000 0.678 151 G HA3 0.046 4.005 3.960 -0.003 0.000 0.678 151 G C -1.778 173.208 174.900 0.143 0.000 1.341 151 G CA -1.176 44.027 45.100 0.172 0.000 0.836 151 G HN 0.563 nan 8.290 nan 0.000 0.632 152 I N 3.737 124.373 120.570 0.110 0.000 2.304 152 I HA 0.258 4.426 4.170 -0.003 0.000 0.291 152 I C 0.962 177.147 176.117 0.113 0.000 1.018 152 I CA -0.893 60.475 61.300 0.113 0.000 1.260 152 I CB 1.196 39.273 38.000 0.128 0.000 1.390 152 I HN 0.578 nan 8.210 nan 0.000 0.475 153 H N 5.420 124.508 119.070 0.029 0.000 2.732 153 H HA -0.046 4.508 4.556 -0.003 0.000 0.351 153 H C 0.492 175.858 175.328 0.064 0.000 1.090 153 H CA 0.499 56.557 56.048 0.017 0.000 1.431 153 H CB 0.979 30.703 29.762 -0.065 0.000 1.447 153 H HN 0.677 nan 8.280 nan 0.000 0.582 154 Y N 3.514 123.613 120.300 -0.334 0.000 2.139 154 Y HA -0.341 4.207 4.550 -0.003 0.000 0.282 154 Y C 2.602 178.565 175.900 0.104 0.000 1.179 154 Y CA 2.444 60.500 58.100 -0.073 0.000 1.161 154 Y CB -0.122 38.265 38.460 -0.121 0.000 0.970 154 Y HN 0.638 nan 8.280 nan 0.000 0.511 155 S N -0.806 115.160 115.700 0.444 0.000 2.474 155 S HA -0.146 4.323 4.470 -0.003 0.000 0.235 155 S C 1.329 176.030 174.600 0.169 0.000 0.997 155 S CA 1.308 59.704 58.200 0.328 0.000 0.949 155 S CB -0.361 62.853 63.200 0.023 0.000 0.766 155 S HN 0.696 nan 8.310 nan 0.000 0.517 156 E N 0.370 120.635 120.200 0.109 0.000 2.481 156 E HA 0.320 4.668 4.350 -0.003 0.000 0.198 156 E C -0.340 176.247 176.600 -0.022 0.000 1.027 156 E CA -0.211 56.221 56.400 0.053 0.000 0.900 156 E CB 0.229 29.956 29.700 0.046 0.000 0.993 156 E HN 0.586 nan 8.360 nan 0.000 0.482 157 I N 1.915 122.412 120.570 -0.123 0.000 2.396 157 I HA 0.008 4.176 4.170 -0.003 0.000 0.289 157 I C 1.249 177.226 176.117 -0.232 0.000 1.056 157 I CA 0.145 61.276 61.300 -0.283 0.000 1.365 157 I CB 0.996 38.612 38.000 -0.638 0.000 1.407 157 I HN 0.047 nan 8.210 nan 0.000 0.509 158 E N 2.987 123.078 120.200 -0.182 0.000 2.076 158 E HA -0.073 4.275 4.350 -0.003 0.000 0.190 158 E C -0.116 176.416 176.600 -0.113 0.000 0.979 158 E CA 0.848 57.186 56.400 -0.104 0.000 0.807 158 E CB 0.313 29.963 29.700 -0.083 0.000 0.761 158 E HN 0.513 nan 8.360 nan 0.000 0.454 159 D N -1.661 118.632 120.400 -0.178 0.000 2.738 159 D HA 0.087 4.725 4.640 -0.003 0.000 0.218 159 D C -0.386 175.860 176.300 -0.089 0.000 1.345 159 D CA -0.467 53.481 54.000 -0.086 0.000 0.943 159 D CB 0.549 41.325 40.800 -0.038 0.000 1.514 159 D HN -0.203 nan 8.370 nan 0.000 0.585 160 F N 1.113 121.108 119.950 0.075 0.000 2.333 160 F HA -0.085 4.440 4.527 -0.003 0.000 0.300 160 F C 1.955 177.848 175.800 0.156 0.000 1.083 160 F CA 0.809 58.922 58.000 0.188 0.000 1.395 160 F CB 0.115 39.140 39.000 0.043 0.000 1.056 160 F HN 0.398 nan 8.300 nan 0.000 0.529 161 D N -0.215 120.300 120.400 0.192 0.000 2.263 161 D HA -0.135 4.503 4.640 -0.003 0.000 0.208 161 D C 1.695 178.019 176.300 0.039 0.000 0.971 161 D CA 0.755 54.815 54.000 0.100 0.000 0.867 161 D CB -0.369 40.466 40.800 0.058 0.000 0.929 161 D HN 0.267 nan 8.370 nan 0.000 0.492 162 N N 0.066 118.734 118.700 -0.055 0.000 2.453 162 N HA -0.090 4.648 4.740 -0.003 0.000 0.183 162 N C 0.110 175.483 175.510 -0.228 0.000 1.041 162 N CA 0.196 53.142 53.050 -0.174 0.000 0.900 162 N CB -0.149 38.163 38.487 -0.291 0.000 0.961 162 N HN 0.170 nan 8.380 nan 0.000 0.443 163 F N 1.809 121.713 119.950 -0.078 0.000 2.467 163 F HA 0.134 4.659 4.527 -0.003 0.000 0.362 163 F C 1.007 176.793 175.800 -0.024 0.000 1.090 163 F CA -0.643 57.303 58.000 -0.090 0.000 1.202 163 F CB 0.064 38.895 39.000 -0.282 0.000 1.113 163 F HN -0.172 nan 8.300 nan 0.000 0.541 164 N N 2.587 121.398 118.700 0.184 0.000 2.479 164 N HA 0.030 4.769 4.740 -0.003 0.000 0.257 164 N C -0.262 175.379 175.510 0.219 0.000 1.232 164 N CA -0.599 52.536 53.050 0.140 0.000 0.920 164 N CB 0.530 39.066 38.487 0.082 0.000 1.105 164 N HN 0.528 nan 8.380 nan 0.000 0.444 165 K N 0.875 121.368 120.400 0.155 0.000 2.511 165 K HA 0.112 4.431 4.320 -0.003 0.000 0.280 165 K C 0.274 176.984 176.600 0.183 0.000 1.008 165 K CA 0.400 56.785 56.287 0.164 0.000 1.050 165 K CB -0.001 32.555 32.500 0.094 0.000 0.889 165 K HN 0.732 nan 8.250 nan 0.000 0.484 166 G N 2.590 111.526 108.800 0.226 0.000 2.498 166 G HA2 0.031 3.990 3.960 -0.003 0.000 0.181 166 G HA3 0.031 3.990 3.960 -0.003 0.000 0.181 166 G C -1.595 173.332 174.900 0.045 0.000 1.169 166 G CA -0.694 44.473 45.100 0.112 0.000 0.992 166 G HN 0.530 nan 8.290 nan 0.000 0.490 167 Q N 0.194 119.905 119.800 -0.149 0.000 2.341 167 Q HA 0.619 4.958 4.340 -0.003 0.000 0.268 167 Q C -1.761 174.031 176.000 -0.348 0.000 1.013 167 Q CA -0.359 55.364 55.803 -0.134 0.000 0.798 167 Q CB 1.906 30.588 28.738 -0.093 0.000 1.253 167 Q HN 0.461 nan 8.270 nan 0.000 0.457 168 Y N 0.319 120.657 120.300 0.064 0.000 2.536 168 Y HA 0.576 5.124 4.550 -0.003 0.000 0.347 168 Y C -0.234 175.666 175.900 -0.000 0.000 1.000 168 Y CA -0.959 57.153 58.100 0.020 0.000 1.051 168 Y CB 1.748 40.161 38.460 -0.079 0.000 1.259 168 Y HN 0.230 nan 8.280 nan 0.000 0.468 169 V N 3.025 123.033 119.914 0.157 0.000 2.555 169 V HA 0.586 4.704 4.120 -0.003 0.000 0.302 169 V C -0.861 175.287 176.094 0.090 0.000 1.038 169 V CA -0.885 61.490 62.300 0.125 0.000 0.887 169 V CB 1.793 33.691 31.823 0.125 0.000 0.991 169 V HN 0.515 nan 8.190 nan 0.000 0.434 170 V N 5.746 125.701 119.914 0.067 0.000 2.540 170 V HA 0.542 4.660 4.120 -0.003 0.000 0.302 170 V C -0.658 175.466 176.094 0.050 0.000 1.035 170 V CA -0.511 61.798 62.300 0.015 0.000 0.873 170 V CB 1.875 33.657 31.823 -0.068 0.000 0.992 170 V HN 0.682 nan 8.190 nan 0.000 0.428 171 I N 3.916 124.515 120.570 0.048 0.000 2.362 171 I HA 0.810 4.978 4.170 -0.003 0.000 0.289 171 I C 0.485 176.617 176.117 0.024 0.000 0.994 171 I CA 0.261 61.612 61.300 0.085 0.000 1.158 171 I CB 1.492 39.561 38.000 0.114 0.000 1.315 171 I HN 0.877 nan 8.210 nan 0.000 0.451 172 G N 3.717 112.521 108.800 0.007 0.000 3.438 172 G HA2 0.236 4.194 3.960 -0.003 0.000 0.684 172 G HA3 0.236 4.194 3.960 -0.003 0.000 0.684 172 G C -0.201 174.614 174.900 -0.141 0.000 1.192 172 G CA -0.629 44.447 45.100 -0.040 0.000 1.013 172 G HN 0.977 nan 8.290 nan 0.000 0.530 173 G N 1.259 109.996 108.800 -0.104 0.000 3.963 173 G HA2 0.598 4.557 3.960 -0.003 0.000 0.315 173 G HA3 0.598 4.557 3.960 -0.003 0.000 0.315 173 G C 0.221 175.187 174.900 0.110 0.000 1.254 173 G CA 0.198 45.187 45.100 -0.185 0.000 1.395 173 G HN 1.168 nan 8.290 nan 0.000 0.538 174 N N -1.356 117.381 118.700 0.062 0.000 3.167 174 N HA 0.338 5.076 4.740 -0.003 0.000 0.323 174 N C 0.846 176.465 175.510 0.182 0.000 1.478 174 N CA -0.974 52.165 53.050 0.147 0.000 0.753 174 N CB 0.932 39.441 38.487 0.037 0.000 1.721 174 N HN -0.145 nan 8.380 nan 0.000 0.618 175 E N 0.151 120.414 120.200 0.104 0.000 2.086 175 E HA -0.170 4.178 4.350 -0.003 0.000 0.200 175 E C 1.419 177.997 176.600 -0.036 0.000 1.012 175 E CA 1.780 58.222 56.400 0.070 0.000 0.812 175 E CB -0.513 29.214 29.700 0.044 0.000 0.743 175 E HN 0.592 nan 8.360 nan 0.000 0.453 176 S N 0.001 115.570 115.700 -0.218 0.000 2.387 176 S HA -0.057 4.412 4.470 -0.003 0.000 0.226 176 S C 1.996 176.391 174.600 -0.342 0.000 1.026 176 S CA 0.956 58.807 58.200 -0.581 0.000 0.972 176 S CB -0.368 62.217 63.200 -1.024 0.000 0.814 176 S HN 0.470 nan 8.310 nan 0.000 0.477 177 G N 0.710 109.373 108.800 -0.229 0.000 2.421 177 G HA2 -0.151 3.808 3.960 -0.003 0.000 0.216 177 G HA3 -0.151 3.808 3.960 -0.003 0.000 0.216 177 G C 1.082 175.829 174.900 -0.256 0.000 1.171 177 G CA 0.545 45.508 45.100 -0.229 0.000 0.775 177 G HN 0.475 nan 8.290 nan 0.000 0.543 178 F N 0.982 120.895 119.950 -0.062 0.000 2.234 178 F HA 0.058 4.583 4.527 -0.003 0.000 0.299 178 F C 2.260 178.036 175.800 -0.041 0.000 1.087 178 F CA 1.222 59.191 58.000 -0.050 0.000 1.340 178 F CB -0.282 38.686 39.000 -0.055 0.000 1.031 178 F HN 0.191 nan 8.300 nan 0.000 0.500 179 D N 0.119 120.581 120.400 0.103 0.000 2.117 179 D HA -0.174 4.464 4.640 -0.003 0.000 0.197 179 D C 2.256 178.535 176.300 -0.034 0.000 0.987 179 D CA 1.371 55.424 54.000 0.088 0.000 0.829 179 D CB -0.188 40.693 40.800 0.134 0.000 0.961 179 D HN 0.125 nan 8.370 nan 0.000 0.460 180 A N 0.599 123.378 122.820 -0.068 0.000 1.883 180 A HA -0.032 4.287 4.320 -0.003 0.000 0.217 180 A C 2.422 179.781 177.584 -0.375 0.000 1.186 180 A CA 2.457 54.264 52.037 -0.384 0.000 0.624 180 A CB -1.262 17.736 19.000 -0.002 0.000 0.822 180 A HN 0.349 nan 8.150 nan 0.000 0.444 181 A N -1.356 121.361 122.820 -0.171 0.000 1.883 181 A HA -0.157 4.162 4.320 -0.003 0.000 0.217 181 A C 2.192 179.723 177.584 -0.088 0.000 1.186 181 A CA 1.828 53.797 52.037 -0.114 0.000 0.624 181 A CB -0.919 18.052 19.000 -0.047 0.000 0.822 181 A HN 0.859 nan 8.150 nan 0.000 0.444 182 Y N 0.299 120.514 120.300 -0.142 0.000 2.181 182 Y HA -0.215 4.334 4.550 -0.003 0.000 0.288 182 Y C 2.492 178.285 175.900 -0.178 0.000 1.146 182 Y CA 2.147 60.170 58.100 -0.129 0.000 1.164 182 Y CB -0.208 38.185 38.460 -0.112 0.000 0.982 182 Y HN 0.303 nan 8.280 nan 0.000 0.515 183 Q N 0.500 120.055 119.800 -0.407 0.000 2.050 183 Q HA -0.150 4.188 4.340 -0.003 0.000 0.202 183 Q C 2.463 178.214 176.000 -0.415 0.000 0.980 183 Q CA 1.893 57.390 55.803 -0.510 0.000 0.840 183 Q CB -0.650 27.689 28.738 -0.664 0.000 0.898 183 Q HN 0.566 nan 8.270 nan 0.000 0.424 184 L N 0.055 121.035 121.223 -0.406 0.000 2.027 184 L HA -0.130 4.208 4.340 -0.003 0.000 0.206 184 L C 2.475 179.232 176.870 -0.188 0.000 1.074 184 L CA 1.122 55.796 54.840 -0.277 0.000 0.745 184 L CB -0.652 41.203 42.059 -0.340 0.000 0.898 184 L HN 0.116 nan 8.230 nan 0.000 0.433 185 A N 1.065 123.770 122.820 -0.192 0.000 1.933 185 A HA -0.236 4.082 4.320 -0.003 0.000 0.218 185 A C 2.297 179.781 177.584 -0.168 0.000 1.175 185 A CA 1.944 53.902 52.037 -0.130 0.000 0.628 185 A CB -0.508 18.438 19.000 -0.089 0.000 0.814 185 A HN 0.536 nan 8.150 nan 0.000 0.444 186 K N -0.728 119.485 120.400 -0.312 0.000 2.280 186 K HA -0.101 4.217 4.320 -0.003 0.000 0.202 186 K C 1.202 177.703 176.600 -0.165 0.000 1.047 186 K CA 1.636 57.743 56.287 -0.301 0.000 0.942 186 K CB -0.923 31.249 32.500 -0.546 0.000 0.739 186 K HN 0.409 nan 8.250 nan 0.000 0.457 187 N N 0.871 119.492 118.700 -0.133 0.000 2.322 187 N HA 0.178 4.916 4.740 -0.003 0.000 0.194 187 N C 1.324 176.821 175.510 -0.021 0.000 1.126 187 N CA 0.389 53.405 53.050 -0.057 0.000 0.845 187 N CB -0.080 38.389 38.487 -0.030 0.000 0.976 187 N HN 0.519 nan 8.380 nan 0.000 0.475 188 G N -1.245 107.537 108.800 -0.030 0.000 2.175 188 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.244 188 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.244 188 G C 0.348 175.264 174.900 0.028 0.000 0.982 188 G CA 0.357 45.457 45.100 -0.001 0.000 0.641 188 G HN 0.737 nan 8.290 nan 0.000 0.527 189 S N 0.960 116.685 115.700 0.042 0.000 2.593 189 S HA 0.468 4.936 4.470 -0.003 0.000 0.269 189 S C -0.050 174.593 174.600 0.072 0.000 1.334 189 S CA -0.289 57.974 58.200 0.106 0.000 1.015 189 S CB 0.875 64.194 63.200 0.198 0.000 0.912 189 S HN 0.338 nan 8.310 nan 0.000 0.541 190 D N 1.337 121.790 120.400 0.088 0.000 2.198 190 D HA 0.470 5.108 4.640 -0.003 0.000 0.245 190 D C -0.627 175.714 176.300 0.069 0.000 1.079 190 D CA -0.134 53.898 54.000 0.052 0.000 0.854 190 D CB 1.162 41.982 40.800 0.033 0.000 1.148 190 D HN 0.170 nan 8.370 nan 0.000 0.456 191 I N 1.174 121.764 120.570 0.034 0.000 2.509 191 I HA 0.460 4.628 4.170 -0.003 0.000 0.293 191 I C -0.095 176.009 176.117 -0.022 0.000 1.020 191 I CA -0.804 60.511 61.300 0.025 0.000 1.088 191 I CB 2.053 40.048 38.000 -0.008 0.000 1.267 191 I HN 0.297 nan 8.210 nan 0.000 0.430 192 A N 6.778 129.582 122.820 -0.027 0.000 2.303 192 A HA 0.811 5.129 4.320 -0.003 0.000 0.320 192 A C -1.049 176.433 177.584 -0.170 0.000 1.192 192 A CA -0.499 51.464 52.037 -0.123 0.000 0.821 192 A CB 0.801 19.766 19.000 -0.058 0.000 1.188 192 A HN 0.750 nan 8.150 nan 0.000 0.492 193 L N 2.574 123.610 121.223 -0.313 0.000 2.322 193 L HA 0.681 5.019 4.340 -0.003 0.000 0.281 193 L C -1.638 174.966 176.870 -0.445 0.000 1.014 193 L CA -0.677 53.996 54.840 -0.279 0.000 0.815 193 L CB 1.292 43.169 42.059 -0.304 0.000 1.247 193 L HN 0.730 nan 8.230 nan 0.000 0.421 194 Y N 2.685 122.935 120.300 -0.084 0.000 2.341 194 Y HA 0.511 5.059 4.550 -0.003 0.000 0.338 194 Y C 0.257 176.154 175.900 -0.004 0.000 0.965 194 Y CA -0.468 57.609 58.100 -0.037 0.000 1.108 194 Y CB 2.236 40.695 38.460 -0.001 0.000 1.180 194 Y HN 0.432 nan 8.280 nan 0.000 0.458 195 T N 1.628 116.271 114.554 0.148 0.000 2.900 195 T HA 0.720 5.069 4.350 -0.003 0.000 0.295 195 T C 0.190 174.950 174.700 0.100 0.000 1.044 195 T CA -0.347 61.810 62.100 0.095 0.000 0.995 195 T CB 0.666 69.568 68.868 0.058 0.000 1.072 195 T HN 0.936 nan 8.240 nan 0.000 0.473 208 S N -0.024 115.607 115.700 -0.115 0.000 2.469 208 S HA -0.073 4.396 4.470 -0.003 0.000 0.238 208 S C 1.755 176.256 174.600 -0.165 0.000 0.998 208 S CA 1.257 59.274 58.200 -0.305 0.000 0.957 208 S CB -0.131 62.890 63.200 -0.298 0.000 0.764 208 S HN 0.075 nan 8.310 nan 0.000 0.514 209 V N 1.442 121.311 119.914 -0.075 0.000 2.548 209 V HA -0.129 3.990 4.120 -0.003 0.000 0.249 209 V C 2.866 178.945 176.094 -0.025 0.000 1.055 209 V CA 1.967 64.241 62.300 -0.042 0.000 1.065 209 V CB -0.860 30.954 31.823 -0.015 0.000 0.681 209 V HN 0.603 nan 8.190 nan 0.000 0.462 210 R N -0.740 119.755 120.500 -0.009 0.000 2.275 210 R HA 0.203 4.541 4.340 -0.003 0.000 0.199 210 R C 0.944 177.255 176.300 0.018 0.000 0.989 210 R CA 0.267 56.380 56.100 0.022 0.000 1.016 210 R CB -0.541 29.790 30.300 0.051 0.000 0.918 210 R HN 0.376 nan 8.270 nan 0.000 0.473 211 L N 2.264 123.464 121.223 -0.038 0.000 2.453 211 L HA 0.205 4.543 4.340 -0.003 0.000 0.272 211 L C 0.861 177.716 176.870 -0.026 0.000 1.182 211 L CA -0.244 54.561 54.840 -0.058 0.000 0.858 211 L CB 1.320 43.254 42.059 -0.208 0.000 1.120 211 L HN 0.478 nan 8.230 nan 0.000 0.474 212 S N 4.647 120.359 115.700 0.021 0.000 2.573 212 S HA 0.212 4.680 4.470 -0.003 0.000 0.277 212 S C -1.760 172.844 174.600 0.007 0.000 1.346 212 S CA -0.755 57.469 58.200 0.041 0.000 1.034 212 S CB 0.321 63.584 63.200 0.106 0.000 0.879 212 S HN 0.600 nan 8.310 nan 0.000 0.528 213 P HA -0.141 nan 4.420 nan 0.000 0.216 213 P C 1.206 178.509 177.300 0.006 0.000 1.153 213 P CA 1.194 64.294 63.100 -0.000 0.000 0.858 213 P CB -0.196 31.514 31.700 0.017 0.000 0.789 214 Y N 0.489 120.735 120.300 -0.090 0.000 2.097 214 Y HA -0.235 4.314 4.550 -0.003 0.000 0.282 214 Y C 2.218 177.984 175.900 -0.224 0.000 1.152 214 Y CA 2.315 60.305 58.100 -0.184 0.000 1.136 214 Y CB -1.221 37.090 38.460 -0.248 0.000 0.975 214 Y HN -0.103 nan 8.280 nan 0.000 0.498 215 T N 0.872 115.309 114.554 -0.195 0.000 2.857 215 T HA -0.127 4.221 4.350 -0.003 0.000 0.266 215 T C 1.996 176.517 174.700 -0.298 0.000 1.048 215 T CA 1.311 63.224 62.100 -0.311 0.000 1.139 215 T CB -0.277 68.525 68.868 -0.111 0.000 0.874 215 T HN 0.289 nan 8.240 nan 0.000 0.455 216 R N 0.692 121.063 120.500 -0.215 0.000 2.091 216 R HA -0.111 4.227 4.340 -0.003 0.000 0.238 216 R C 2.377 178.553 176.300 -0.205 0.000 1.136 216 R CA 1.242 57.214 56.100 -0.213 0.000 0.959 216 R CB -0.046 30.158 30.300 -0.161 0.000 0.856 216 R HN 0.302 nan 8.270 nan 0.000 0.437 217 Q N -0.014 119.660 119.800 -0.210 0.000 2.123 217 Q HA -0.087 4.251 4.340 -0.003 0.000 0.199 217 Q C 2.101 177.951 176.000 -0.249 0.000 0.966 217 Q CA 1.204 56.893 55.803 -0.189 0.000 0.845 217 Q CB -0.115 28.535 28.738 -0.146 0.000 0.907 217 Q HN 0.361 nan 8.270 nan 0.000 0.439 218 R N 0.117 120.357 120.500 -0.433 0.000 2.075 218 R HA -0.089 4.249 4.340 -0.003 0.000 0.232 218 R C 2.316 178.402 176.300 -0.356 0.000 1.126 218 R CA 0.817 56.568 56.100 -0.582 0.000 0.963 218 R CB -0.352 29.219 30.300 -1.215 0.000 0.858 218 R HN 0.109 nan 8.270 nan 0.000 0.435 219 L N 0.204 121.250 121.223 -0.295 0.000 2.046 219 L HA -0.025 4.314 4.340 -0.003 0.000 0.208 219 L C 2.108 178.960 176.870 -0.030 0.000 1.077 219 L CA 2.077 56.879 54.840 -0.064 0.000 0.747 219 L CB -0.822 41.184 42.059 -0.088 0.000 0.896 219 L HN 0.198 nan 8.230 nan 0.000 0.432 220 G N -1.152 107.597 108.800 -0.085 0.000 2.443 220 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.219 220 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.219 220 G C 1.397 176.278 174.900 -0.031 0.000 1.131 220 G CA 0.673 45.737 45.100 -0.059 0.000 0.775 220 G HN 0.416 nan 8.290 nan 0.000 0.547 221 N N 0.490 119.172 118.700 -0.030 0.000 2.173 221 N HA -0.093 4.645 4.740 -0.003 0.000 0.184 221 N C 2.661 178.189 175.510 0.030 0.000 1.025 221 N CA 1.618 54.666 53.050 -0.004 0.000 0.852 221 N CB -0.557 37.924 38.487 -0.010 0.000 0.998 221 N HN 0.311 nan 8.380 nan 0.000 0.427 222 V N -0.323 119.637 119.914 0.076 0.000 2.407 222 V HA -0.121 3.998 4.120 -0.003 0.000 0.248 222 V C 2.147 178.261 176.094 0.033 0.000 1.055 222 V CA 1.254 63.595 62.300 0.067 0.000 1.049 222 V CB -0.839 31.041 31.823 0.095 0.000 0.662 222 V HN 0.119 nan 8.190 nan 0.000 0.455 223 I N 0.218 120.807 120.570 0.032 0.000 2.179 223 I HA -0.225 3.943 4.170 -0.003 0.000 0.242 223 I C 2.856 178.976 176.117 0.006 0.000 1.088 223 I CA 2.153 63.462 61.300 0.016 0.000 1.357 223 I CB -0.437 37.570 38.000 0.011 0.000 1.051 223 I HN 0.266 nan 8.210 nan 0.000 0.409 224 K N 0.407 120.808 120.400 0.001 0.000 2.211 224 K HA -0.197 4.121 4.320 -0.003 0.000 0.204 224 K C 1.550 178.150 176.600 0.001 0.000 1.047 224 K CA 1.103 57.389 56.287 -0.003 0.000 0.935 224 K CB -0.091 32.404 32.500 -0.007 0.000 0.728 224 K HN 0.413 nan 8.250 nan 0.000 0.452 225 Q N -0.736 119.066 119.800 0.005 0.000 2.247 225 Q HA 0.096 4.434 4.340 -0.003 0.000 0.205 225 Q C 0.557 176.559 176.000 0.003 0.000 0.896 225 Q CA 0.270 56.076 55.803 0.005 0.000 0.950 225 Q CB 0.876 29.618 28.738 0.008 0.000 1.054 225 Q HN 0.492 nan 8.270 nan 0.000 0.482 226 G N 0.170 108.971 108.800 0.003 0.000 2.195 226 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.246 226 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.246 226 G C 0.375 175.276 174.900 0.002 0.000 0.984 226 G CA -0.179 44.922 45.100 0.002 0.000 0.633 226 G HN 0.573 nan 8.290 nan 0.000 0.525 227 A N 0.076 122.897 122.820 0.003 0.000 2.587 227 A HA 0.578 4.896 4.320 -0.003 0.000 0.233 227 A C 0.993 178.579 177.584 0.004 0.000 1.049 227 A CA 1.834 53.872 52.037 0.000 0.000 0.754 227 A CB -0.041 18.959 19.000 -0.000 0.000 0.977 227 A HN 2.085 nan 8.150 nan 0.000 0.509 228 R N 2.379 122.880 120.500 0.003 0.000 2.391 228 R HA 0.576 4.914 4.340 -0.003 0.000 0.310 228 R C -0.678 175.623 176.300 0.002 0.000 1.174 228 R CA -0.025 56.077 56.100 0.003 0.000 1.118 228 R CB -0.386 29.917 30.300 0.005 0.000 1.134 228 R HN 0.710 nan 8.270 nan 0.000 0.524 229 I N 2.627 123.199 120.570 0.004 0.000 2.439 229 I HA 0.301 4.470 4.170 -0.003 0.000 0.285 229 I C 0.189 176.303 176.117 -0.005 0.000 1.021 229 I CA -0.816 60.486 61.300 0.004 0.000 1.091 229 I CB 2.007 40.027 38.000 0.034 0.000 1.242 229 I HN 0.837 nan 8.210 nan 0.000 0.439 233 V N 0.207 120.236 119.914 0.192 0.000 3.621 233 V HA 0.118 4.236 4.120 -0.003 0.000 0.263 233 V C -0.126 176.137 176.094 0.283 0.000 1.272 233 V CA 0.809 63.230 62.300 0.201 0.000 1.080 233 V CB -0.279 31.644 31.823 0.167 0.000 0.816 233 V HN 0.578 nan 8.190 nan 0.000 0.451 234 H N 0.244 119.310 119.070 -0.006 0.000 2.418 234 H HA 0.576 5.130 4.556 -0.003 0.000 0.238 234 H C -1.549 173.611 175.328 -0.279 0.000 1.403 234 H CA -0.743 55.243 56.048 -0.104 0.000 1.419 234 H CB 0.054 29.736 29.762 -0.134 0.000 1.463 234 H HN 0.265 nan 8.280 nan 0.000 0.515 235 Y N 0.235 120.529 120.300 -0.010 0.000 2.457 235 Y HA 0.436 4.985 4.550 -0.003 0.000 0.343 235 Y C -0.108 175.835 175.900 0.071 0.000 0.994 235 Y CA -0.715 57.366 58.100 -0.032 0.000 1.031 235 Y CB 2.194 40.585 38.460 -0.115 0.000 1.246 235 Y HN 0.194 nan 8.280 nan 0.000 0.449 236 T N 3.044 117.782 114.554 0.306 0.000 2.848 236 T HA 0.445 4.794 4.350 -0.003 0.000 0.285 236 T C -0.780 174.127 174.700 0.345 0.000 0.995 236 T CA -0.688 61.572 62.100 0.266 0.000 0.970 236 T CB 1.280 70.240 68.868 0.153 0.000 0.976 236 T HN 0.269 nan 8.240 nan 0.000 0.441 237 V N 4.226 124.279 119.914 0.231 0.000 2.555 237 V HA 0.219 4.337 4.120 -0.003 0.000 0.286 237 V C 1.537 177.615 176.094 -0.026 0.000 1.044 237 V CA -0.078 62.175 62.300 -0.078 0.000 1.026 237 V CB 1.277 32.859 31.823 -0.402 0.000 0.981 237 V HN 0.836 nan 8.190 nan 0.000 0.480 238 K N 2.258 122.569 120.400 -0.147 0.000 2.108 238 K HA 0.101 4.420 4.320 -0.003 0.000 0.204 238 K C 0.123 176.728 176.600 0.009 0.000 1.036 238 K CA 0.785 57.074 56.287 0.003 0.000 0.965 238 K CB 0.405 32.892 32.500 -0.021 0.000 0.804 238 K HN 0.806 nan 8.250 nan 0.000 0.454 239 D N -1.192 119.056 120.400 -0.254 0.000 2.622 239 D HA 0.401 5.039 4.640 -0.003 0.000 0.255 239 D C -1.605 174.478 176.300 -0.361 0.000 1.246 239 D CA -0.537 53.360 54.000 -0.171 0.000 0.795 239 D CB 1.702 42.521 40.800 0.031 0.000 1.369 239 D HN 0.059 nan 8.370 nan 0.000 0.425 240 I N 1.696 122.180 120.570 -0.144 0.000 2.466 240 I HA 0.406 4.574 4.170 -0.003 0.000 0.289 240 I C -0.622 175.663 176.117 0.279 0.000 1.026 240 I CA -0.718 60.576 61.300 -0.010 0.000 1.078 240 I CB 1.840 39.850 38.000 0.017 0.000 1.249 240 I HN 0.100 nan 8.210 nan 0.000 0.429 241 D N 4.628 125.170 120.400 0.237 0.000 2.493 241 D HA 0.459 5.098 4.640 -0.003 0.000 0.239 241 D C -1.431 174.929 176.300 0.101 0.000 1.049 241 D CA -0.308 53.872 54.000 0.300 0.000 1.008 241 D CB 3.270 44.175 40.800 0.176 0.000 1.398 241 D HN 0.224 nan 8.370 nan 0.000 0.513 242 F N 1.676 121.498 119.950 -0.214 0.000 2.507 242 F HA 0.379 4.905 4.527 -0.003 0.000 0.328 242 F C -1.181 174.510 175.800 -0.183 0.000 1.136 242 F CA -0.449 57.264 58.000 -0.478 0.000 0.930 242 F CB 0.869 39.244 39.000 -1.042 0.000 1.166 242 F HN 0.377 nan 8.300 nan 0.000 0.436 243 N N 1.667 119.931 118.700 -0.726 0.000 2.745 243 N HA 0.424 5.163 4.740 -0.003 0.000 0.256 243 N C -0.518 174.698 175.510 -0.491 0.000 1.268 243 N CA -0.493 52.267 53.050 -0.484 0.000 0.887 243 N CB 1.124 39.478 38.487 -0.220 0.000 1.575 243 N HN 0.862 nan 8.380 nan 0.000 0.496 244 N N -0.715 117.773 118.700 -0.353 0.000 2.740 244 N HA 0.102 4.841 4.740 -0.003 0.000 0.248 244 N C 1.307 176.619 175.510 -0.330 0.000 1.062 244 N CA 1.398 54.296 53.050 -0.254 0.000 0.704 244 N CB -2.215 36.175 38.487 -0.161 0.000 0.968 244 N HN 2.366 nan 8.380 nan 0.000 0.547 245 G N -2.215 106.295 108.800 -0.484 0.000 2.153 245 G HA2 -0.009 3.950 3.960 -0.003 0.000 0.252 245 G HA3 -0.009 3.950 3.960 -0.003 0.000 0.252 245 G C -0.106 174.526 174.900 -0.447 0.000 0.994 245 G CA 1.608 46.502 45.100 -0.343 0.000 0.698 245 G HN 2.378 nan 8.290 nan 0.000 0.521 246 Q N -2.123 117.081 119.800 -0.993 0.000 2.687 246 Q HA 0.638 4.977 4.340 -0.003 0.000 0.295 246 Q C -1.289 174.250 176.000 -0.767 0.000 0.920 246 Q CA -1.353 54.092 55.803 -0.595 0.000 0.766 246 Q CB 0.892 29.407 28.738 -0.372 0.000 1.467 246 Q HN 0.247 nan 8.270 nan 0.000 0.415 247 Y N 0.539 120.713 120.300 -0.210 0.000 2.308 247 Y HA 0.371 4.920 4.550 -0.003 0.000 0.329 247 Y C -0.081 175.595 175.900 -0.373 0.000 1.111 247 Y CA -0.159 57.846 58.100 -0.159 0.000 1.179 247 Y CB 1.155 39.582 38.460 -0.055 0.000 1.201 247 Y HN 0.412 nan 8.280 nan 0.000 0.483 248 H N 4.853 123.930 119.070 0.012 0.000 2.638 248 H HA 0.386 4.940 4.556 -0.003 0.000 0.317 248 H C -0.803 174.416 175.328 -0.183 0.000 1.006 248 H CA -0.483 55.528 56.048 -0.062 0.000 1.222 248 H CB 1.182 30.921 29.762 -0.039 0.000 1.419 248 H HN 0.575 nan 8.280 nan 0.000 0.489 249 I N 3.345 123.752 120.570 -0.271 0.000 2.304 249 I HA 0.078 4.247 4.170 -0.003 0.000 0.291 249 I C 0.433 176.066 176.117 -0.807 0.000 1.018 249 I CA -0.365 60.588 61.300 -0.579 0.000 1.260 249 I CB 0.908 38.451 38.000 -0.761 0.000 1.390 249 I HN 0.405 nan 8.210 nan 0.000 0.475 250 S N 5.884 121.162 115.700 -0.703 0.000 2.475 250 S HA 0.730 5.198 4.470 -0.003 0.000 0.298 250 S C -0.683 173.526 174.600 -0.652 0.000 1.119 250 S CA -0.706 57.166 58.200 -0.546 0.000 1.085 250 S CB 1.112 64.174 63.200 -0.231 0.000 1.028 250 S HN 0.306 nan 8.310 nan 0.000 0.489 251 F N 0.903 120.820 119.950 -0.056 0.000 2.541 251 F HA 0.455 4.980 4.527 -0.003 0.000 0.331 251 F C 1.282 177.101 175.800 0.031 0.000 1.057 251 F CA -1.199 56.807 58.000 0.010 0.000 0.975 251 F CB 0.694 39.783 39.000 0.149 0.000 1.246 251 F HN 0.421 nan 8.300 nan 0.000 0.484 252 D N 0.536 121.082 120.400 0.243 0.000 2.095 252 D HA -0.057 4.581 4.640 -0.003 0.000 0.192 252 D C 0.925 177.297 176.300 0.121 0.000 0.990 252 D CA 1.852 55.935 54.000 0.138 0.000 0.836 252 D CB -0.612 40.254 40.800 0.109 0.000 0.979 252 D HN 0.554 nan 8.370 nan 0.000 0.447 253 S N -0.538 115.223 115.700 0.102 0.000 2.461 253 S HA 0.609 5.078 4.470 -0.003 0.000 0.322 253 S C 0.340 174.966 174.600 0.043 0.000 1.063 253 S CA 0.125 58.352 58.200 0.046 0.000 1.120 253 S CB 0.880 64.072 63.200 -0.014 0.000 0.968 253 S HN 0.405 nan 8.310 nan 0.000 0.467 254 G N 0.083 108.954 108.800 0.120 0.000 2.307 254 G HA2 0.593 4.551 3.960 -0.003 0.000 0.348 254 G HA3 0.593 4.551 3.960 -0.003 0.000 0.348 254 G C -0.605 174.459 174.900 0.273 0.000 1.603 254 G CA 0.040 45.246 45.100 0.177 0.000 0.961 254 G HN 1.398 nan 8.290 nan 0.000 0.686 255 Q N 0.381 120.309 119.800 0.214 0.000 2.386 255 Q HA 0.646 4.984 4.340 -0.003 0.000 0.282 255 Q C 1.067 177.214 176.000 0.244 0.000 1.050 255 Q CA 0.876 56.787 55.803 0.179 0.000 0.918 255 Q CB 0.372 29.185 28.738 0.124 0.000 1.266 255 Q HN 1.825 nan 8.270 nan 0.000 0.423 256 S N -0.297 115.472 115.700 0.115 0.000 2.589 256 S HA 0.493 4.962 4.470 -0.003 0.000 0.265 256 S C 0.009 174.506 174.600 -0.171 0.000 1.342 256 S CA -0.321 57.865 58.200 -0.024 0.000 1.005 256 S CB 1.030 64.186 63.200 -0.072 0.000 0.909 256 S HN 0.756 nan 8.310 nan 0.000 0.555 257 V N 2.345 122.057 119.914 -0.336 0.000 2.876 257 V HA 0.448 4.566 4.120 -0.003 0.000 0.312 257 V C -1.091 174.633 176.094 -0.617 0.000 1.085 257 V CA -0.715 61.313 62.300 -0.454 0.000 0.945 257 V CB 1.987 33.728 31.823 -0.137 0.000 1.017 257 V HN 0.879 nan 8.190 nan 0.000 0.428 258 H N 1.775 120.780 119.070 -0.108 0.000 2.572 258 H HA 0.685 5.239 4.556 -0.003 0.000 0.359 258 H C -0.651 174.570 175.328 -0.178 0.000 1.134 258 H CA -0.534 55.350 56.048 -0.273 0.000 1.187 258 H CB 2.235 31.812 29.762 -0.309 0.000 1.597 258 H HN 0.565 nan 8.280 nan 0.000 0.524 259 T N 2.334 116.844 114.554 -0.073 0.000 2.956 259 T HA 0.189 4.538 4.350 -0.003 0.000 0.312 259 T C -1.967 172.721 174.700 -0.021 0.000 1.151 259 T CA -1.610 60.463 62.100 -0.046 0.000 1.024 259 T CB 1.683 70.532 68.868 -0.031 0.000 1.140 259 T HN 0.300 nan 8.240 nan 0.000 0.473 260 P HA 0.005 nan 4.420 nan 0.000 0.217 260 P C 0.181 177.380 177.300 -0.168 0.000 1.151 260 P CA 1.026 63.966 63.100 -0.267 0.000 0.828 260 P CB 0.085 31.438 31.700 -0.579 0.000 0.788 261 H N -0.606 118.518 119.070 0.091 0.000 2.595 261 H HA 0.314 4.869 4.556 -0.003 0.000 0.346 261 H C -0.010 175.166 175.328 -0.253 0.000 1.181 261 H CA -0.894 55.199 56.048 0.075 0.000 1.242 261 H CB 0.951 30.687 29.762 -0.043 0.000 1.652 261 H HN 0.040 nan 8.280 nan 0.000 0.548 262 E N 2.187 122.188 120.200 -0.331 0.000 2.376 262 E HA 0.104 4.452 4.350 -0.003 0.000 0.266 262 E C -2.266 174.152 176.600 -0.304 0.000 1.009 262 E CA -1.560 54.300 56.400 -0.900 0.000 0.902 262 E CB 0.343 29.801 29.700 -0.403 0.000 0.972 262 E HN 0.245 nan 8.360 nan 0.000 0.439 263 P HA 0.043 nan 4.420 nan 0.000 0.269 263 P C -0.766 176.533 177.300 -0.002 0.000 1.209 263 P CA 0.290 63.341 63.100 -0.082 0.000 0.776 263 P CB 0.479 32.126 31.700 -0.087 0.000 0.876 264 I N 2.814 123.400 120.570 0.026 0.000 2.331 264 I HA 0.199 4.367 4.170 -0.003 0.000 0.292 264 I C 0.093 176.227 176.117 0.028 0.000 0.998 264 I CA -0.387 60.933 61.300 0.035 0.000 1.267 264 I CB 0.449 38.461 38.000 0.021 0.000 1.386 264 I HN 0.038 nan 8.210 nan 0.000 0.476 265 L N 6.784 128.011 121.223 0.007 0.000 2.255 265 L HA 0.511 4.850 4.340 -0.003 0.000 0.289 265 L C 0.546 177.264 176.870 -0.254 0.000 1.046 265 L CA -0.438 54.376 54.840 -0.044 0.000 0.816 265 L CB 1.161 43.244 42.059 0.041 0.000 1.197 265 L HN 0.678 nan 8.230 nan 0.000 0.427 266 A N 1.612 124.326 122.820 -0.178 0.000 3.245 266 A HA 0.317 4.635 4.320 -0.003 0.000 0.282 266 A C 1.134 178.593 177.584 -0.208 0.000 1.417 266 A CA -0.315 51.565 52.037 -0.262 0.000 1.149 266 A CB -0.549 18.332 19.000 -0.199 0.000 1.155 266 A HN 0.804 nan 8.150 nan 0.000 0.602 267 T N -2.885 111.537 114.554 -0.219 0.000 3.060 267 T HA 0.477 4.825 4.350 -0.003 0.000 0.249 267 T C 1.083 175.741 174.700 -0.069 0.000 1.079 267 T CA 0.624 62.683 62.100 -0.068 0.000 1.013 267 T CB -0.065 68.800 68.868 -0.005 0.000 0.975 267 T HN 1.957 nan 8.240 nan 0.000 0.518 268 G N 0.977 109.684 108.800 -0.155 0.000 2.631 268 G HA2 0.170 4.128 3.960 -0.003 0.000 0.504 268 G HA3 0.170 4.128 3.960 -0.003 0.000 0.504 268 G C -1.020 173.598 174.900 -0.470 0.000 1.306 268 G CA -0.863 44.125 45.100 -0.187 0.000 0.897 268 G HN 0.352 nan 8.290 nan 0.000 0.520 269 F N -0.449 119.530 119.950 0.048 0.000 2.650 269 F HA 0.727 5.252 4.527 -0.003 0.000 0.320 269 F C -0.291 175.522 175.800 0.021 0.000 1.091 269 F CA -0.580 57.433 58.000 0.020 0.000 0.962 269 F CB 2.496 41.522 39.000 0.042 0.000 1.363 269 F HN 0.522 nan 8.300 nan 0.000 0.482 270 D N 0.092 120.636 120.400 0.241 0.000 2.386 270 D HA 0.491 5.129 4.640 -0.003 0.000 0.247 270 D C 0.272 176.602 176.300 0.049 0.000 1.336 270 D CA -0.265 53.794 54.000 0.098 0.000 0.976 270 D CB 1.717 42.530 40.800 0.021 0.000 1.257 270 D HN 0.596 nan 8.370 nan 0.000 0.570 271 A N 2.289 125.126 122.820 0.027 0.000 2.019 271 A HA -0.121 4.197 4.320 -0.003 0.000 0.219 271 A C 1.930 179.434 177.584 -0.134 0.000 1.164 271 A CA 2.021 54.044 52.037 -0.023 0.000 0.644 271 A CB -0.693 18.287 19.000 -0.035 0.000 0.805 271 A HN 0.620 nan 8.150 nan 0.000 0.449 272 T N -2.633 111.842 114.554 -0.131 0.000 3.051 272 T HA -0.038 4.311 4.350 -0.003 0.000 0.269 272 T C 1.455 176.009 174.700 -0.243 0.000 1.127 272 T CA 1.161 63.175 62.100 -0.143 0.000 1.107 272 T CB -0.180 68.633 68.868 -0.092 0.000 0.898 272 T HN 0.315 nan 8.240 nan 0.000 0.517 273 K N 1.511 121.663 120.400 -0.413 0.000 2.486 273 K HA 0.126 4.445 4.320 -0.003 0.000 0.194 273 K C 0.813 176.769 176.600 -1.074 0.000 1.033 273 K CA -0.033 55.844 56.287 -0.684 0.000 1.004 273 K CB -0.354 31.692 32.500 -0.756 0.000 0.798 273 K HN 0.413 nan 8.250 nan 0.000 0.495 274 N N 2.055 120.249 118.700 -0.844 0.000 2.442 274 N HA 0.021 4.760 4.740 -0.003 0.000 0.265 274 N C -2.053 173.358 175.510 -0.165 0.000 1.138 274 N CA -1.607 51.174 53.050 -0.449 0.000 0.956 274 N CB 1.560 40.012 38.487 -0.058 0.000 1.067 274 N HN -0.181 nan 8.380 nan 0.000 0.474 275 P HA -0.143 nan 4.420 nan 0.000 0.216 275 P C 1.547 178.858 177.300 0.019 0.000 1.153 275 P CA 0.945 64.040 63.100 -0.009 0.000 0.858 275 P CB 0.298 32.016 31.700 0.030 0.000 0.789 276 I N -1.318 119.278 120.570 0.043 0.000 2.361 276 I HA -0.147 4.022 4.170 -0.003 0.000 0.251 276 I C 2.218 178.403 176.117 0.112 0.000 1.133 276 I CA 1.481 62.815 61.300 0.056 0.000 1.413 276 I CB -1.409 36.631 38.000 0.066 0.000 1.073 276 I HN -0.111 nan 8.210 nan 0.000 0.424 277 V N 0.451 120.442 119.914 0.129 0.000 2.379 277 V HA -0.231 3.887 4.120 -0.003 0.000 0.245 277 V C 2.508 178.741 176.094 0.231 0.000 1.044 277 V CA 1.352 63.800 62.300 0.247 0.000 1.036 277 V CB -0.649 31.212 31.823 0.062 0.000 0.664 277 V HN 0.416 nan 8.190 nan 0.000 0.453 278 Q N -0.411 119.439 119.800 0.085 0.000 2.124 278 Q HA -0.266 4.073 4.340 -0.003 0.000 0.202 278 Q C 2.317 178.360 176.000 0.072 0.000 0.977 278 Q CA 1.700 57.538 55.803 0.058 0.000 0.850 278 Q CB -0.166 28.572 28.738 0.001 0.000 0.901 278 Q HN 0.683 nan 8.270 nan 0.000 0.429 279 Q N -0.324 119.512 119.800 0.061 0.000 2.230 279 Q HA -0.037 4.301 4.340 -0.003 0.000 0.202 279 Q C 1.516 177.562 176.000 0.077 0.000 0.963 279 Q CA 0.769 56.603 55.803 0.053 0.000 0.866 279 Q CB 0.320 29.061 28.738 0.005 0.000 0.931 279 Q HN 0.372 nan 8.270 nan 0.000 0.452 280 L N -1.523 119.704 121.223 0.007 0.000 2.701 280 L HA 0.290 4.628 4.340 -0.003 0.000 0.238 280 L C -0.291 176.273 176.870 -0.510 0.000 1.106 280 L CA -0.199 54.511 54.840 -0.216 0.000 0.898 280 L CB 0.617 42.363 42.059 -0.521 0.000 1.188 280 L HN 0.008 nan 8.230 nan 0.000 0.508 281 F N -1.275 118.708 119.950 0.055 0.000 2.603 281 F HA 0.430 4.956 4.527 -0.002 0.000 0.317 281 F C 0.045 175.843 175.800 -0.005 0.000 1.066 281 F CA -1.097 56.912 58.000 0.015 0.000 0.941 281 F CB 1.534 40.534 39.000 0.001 0.000 1.291 281 F HN -0.506 nan 8.300 nan 0.000 0.472 282 V N 1.144 121.160 119.914 0.170 0.000 2.470 282 V HA 0.207 4.325 4.120 -0.003 0.000 0.276 282 V C 0.459 176.608 176.094 0.092 0.000 1.040 282 V CA 0.095 62.448 62.300 0.088 0.000 1.008 282 V CB 0.762 32.612 31.823 0.045 0.000 0.990 282 V HN 0.876 nan 8.190 nan 0.000 0.477 283 T N 0.136 114.722 114.554 0.054 0.000 3.393 283 T HA 0.277 4.626 4.350 -0.003 0.000 0.255 283 T C 1.436 176.136 174.700 -0.000 0.000 1.008 283 T CA 0.219 62.331 62.100 0.022 0.000 1.053 283 T CB 0.333 69.209 68.868 0.013 0.000 1.120 283 T HN 0.804 nan 8.240 nan 0.000 0.538 284 T N 1.791 116.346 114.554 0.002 0.000 2.602 284 T HA -0.236 4.112 4.350 -0.003 0.000 0.264 284 T C 1.179 175.872 174.700 -0.011 0.000 1.085 284 T CA 1.797 63.895 62.100 -0.005 0.000 1.164 284 T CB -0.402 68.463 68.868 -0.004 0.000 0.860 284 T HN 0.546 nan 8.240 nan 0.000 0.442 285 N N 0.133 118.824 118.700 -0.016 0.000 2.732 285 N HA 0.407 5.145 4.740 -0.003 0.000 0.230 285 N C 0.563 176.060 175.510 -0.022 0.000 1.487 285 N CA 1.414 54.453 53.050 -0.018 0.000 0.765 285 N CB -0.023 38.456 38.487 -0.014 0.000 1.384 285 N HN 0.779 nan 8.380 nan 0.000 0.530 286 Q N -0.805 118.977 119.800 -0.029 0.000 2.305 286 Q HA -0.225 4.113 4.340 -0.003 0.000 0.203 286 Q C -0.789 175.191 176.000 -0.034 0.000 0.663 286 Q CA 2.252 58.035 55.803 -0.032 0.000 1.389 286 Q CB -2.294 26.430 28.738 -0.024 0.000 1.566 286 Q HN 0.590 nan 8.270 nan 0.000 0.755 287 D N -0.797 119.583 120.400 -0.033 0.000 2.192 287 D HA 0.679 5.317 4.640 -0.003 0.000 0.246 287 D C 0.146 176.419 176.300 -0.046 0.000 1.042 287 D CA -0.540 53.437 54.000 -0.039 0.000 0.847 287 D CB 1.174 41.956 40.800 -0.029 0.000 1.186 287 D HN 0.612 nan 8.370 nan 0.000 0.461 288 I N 1.352 121.878 120.570 -0.074 0.000 2.312 288 I HA 0.058 4.226 4.170 -0.003 0.000 0.290 288 I C 0.509 176.590 176.117 -0.061 0.000 1.008 288 I CA -0.712 60.527 61.300 -0.102 0.000 1.226 288 I CB 1.056 38.907 38.000 -0.248 0.000 1.371 288 I HN -0.105 nan 8.210 nan 0.000 0.468 289 K N 7.781 128.189 120.400 0.013 0.000 2.349 289 K HA 0.530 4.849 4.320 -0.003 0.000 0.288 289 K C -0.780 175.877 176.600 0.095 0.000 1.058 289 K CA -0.056 56.256 56.287 0.042 0.000 0.953 289 K CB 0.038 32.569 32.500 0.052 0.000 0.997 289 K HN 0.519 nan 8.250 nan 0.000 0.477 290 L N 3.000 124.262 121.223 0.066 0.000 2.371 290 L HA 0.511 4.850 4.340 -0.003 0.000 0.262 290 L C 0.945 177.868 176.870 0.088 0.000 1.006 290 L CA -1.107 53.799 54.840 0.110 0.000 0.818 290 L CB 2.593 44.707 42.059 0.093 0.000 1.354 290 L HN 0.861 nan 8.230 nan 0.000 0.415 291 T N -3.463 111.158 114.554 0.112 0.000 2.698 291 T HA 0.020 4.368 4.350 -0.003 0.000 0.295 291 T C 1.257 176.012 174.700 0.092 0.000 1.007 291 T CA 0.182 62.341 62.100 0.100 0.000 0.980 291 T CB 0.735 69.687 68.868 0.140 0.000 1.036 291 T HN 0.831 nan 8.240 nan 0.000 0.526 292 T N -2.067 112.504 114.554 0.028 0.000 3.098 292 T HA -0.094 4.255 4.350 -0.003 0.000 0.266 292 T C 0.973 175.594 174.700 -0.133 0.000 1.145 292 T CA 0.741 62.813 62.100 -0.047 0.000 1.092 292 T CB -0.594 68.185 68.868 -0.148 0.000 0.908 292 T HN 0.778 nan 8.240 nan 0.000 0.526 293 H N 1.367 120.564 119.070 0.211 0.000 2.488 293 H HA 0.221 4.775 4.556 -0.003 0.000 0.294 293 H C 0.028 175.576 175.328 0.367 0.000 1.088 293 H CA -0.212 55.990 56.048 0.256 0.000 1.086 293 H CB 0.072 30.000 29.762 0.276 0.000 1.569 293 H HN 0.336 nan 8.280 nan 0.000 0.548 294 D N 0.924 121.547 120.400 0.372 0.000 2.911 294 D HA -0.209 4.430 4.640 -0.003 0.000 0.227 294 D C 0.443 177.009 176.300 0.443 0.000 1.164 294 D CA 0.890 55.113 54.000 0.371 0.000 0.782 294 D CB -1.133 39.891 40.800 0.372 0.000 1.094 294 D HN 0.603 nan 8.370 nan 0.000 0.425 295 E N -0.068 120.323 120.200 0.319 0.000 2.242 295 E HA 0.377 4.725 4.350 -0.003 0.000 0.275 295 E C -0.059 176.585 176.600 0.074 0.000 1.002 295 E CA -0.527 55.875 56.400 0.003 0.000 0.841 295 E CB 1.095 30.683 29.700 -0.186 0.000 1.109 295 E HN 0.051 nan 8.360 nan 0.000 0.394 296 S N 1.356 117.050 115.700 -0.010 0.000 2.558 296 S HA -0.053 4.416 4.470 -0.003 0.000 0.288 296 S C 1.146 175.715 174.600 -0.052 0.000 1.318 296 S CA 0.430 58.615 58.200 -0.026 0.000 1.056 296 S CB 0.671 63.587 63.200 -0.474 0.000 0.853 296 S HN 0.665 nan 8.310 nan 0.000 0.505 297 T N 2.581 117.134 114.554 -0.002 0.000 3.100 297 T HA 0.210 4.558 4.350 -0.003 0.000 0.253 297 T C 1.417 176.051 174.700 -0.110 0.000 1.118 297 T CA 0.048 62.128 62.100 -0.033 0.000 1.058 297 T CB -0.047 68.823 68.868 0.004 0.000 0.953 297 T HN 0.676 nan 8.240 nan 0.000 0.515 298 R N -0.747 119.641 120.500 -0.187 0.000 2.103 298 R HA 0.276 4.615 4.340 -0.003 0.000 0.212 298 R C -0.350 175.647 176.300 -0.504 0.000 1.107 298 R CA 0.386 56.266 56.100 -0.367 0.000 1.025 298 R CB 0.241 30.277 30.300 -0.439 0.000 0.929 298 R HN 0.354 nan 8.270 nan 0.000 0.456 299 Y N 1.930 122.118 120.300 -0.186 0.000 2.341 299 Y HA 0.349 4.898 4.550 -0.002 0.000 0.338 299 Y C -2.175 173.629 175.900 -0.160 0.000 0.965 299 Y CA -3.387 54.635 58.100 -0.131 0.000 1.108 299 Y CB 1.239 39.582 38.460 -0.195 0.000 1.180 299 Y HN -0.000 nan 8.280 nan 0.000 0.458 300 P HA 0.080 nan 4.420 nan 0.000 0.274 300 P C -0.359 176.930 177.300 -0.018 0.000 1.231 300 P CA -0.011 63.076 63.100 -0.021 0.000 0.790 300 P CB 0.743 32.450 31.700 0.013 0.000 0.951 301 N N -0.908 117.682 118.700 -0.182 0.000 2.800 301 N HA -0.158 4.580 4.740 -0.003 0.000 0.250 301 N C -0.479 174.872 175.510 -0.265 0.000 1.078 301 N CA 0.972 53.976 53.050 -0.077 0.000 0.804 301 N CB -1.924 36.551 38.487 -0.021 0.000 1.135 301 N HN 0.514 nan 8.380 nan 0.000 0.565 302 I N 0.547 120.776 120.570 -0.568 0.000 2.406 302 I HA 0.439 4.608 4.170 -0.003 0.000 0.290 302 I C -0.038 175.752 176.117 -0.545 0.000 0.999 302 I CA -0.535 60.457 61.300 -0.513 0.000 1.124 302 I CB 0.799 38.452 38.000 -0.578 0.000 1.289 302 I HN -0.194 nan 8.210 nan 0.000 0.441 306 G N 1.887 110.609 108.800 -0.129 0.000 2.500 306 G HA2 0.281 4.239 3.960 -0.003 0.000 0.209 306 G HA3 0.281 4.239 3.960 -0.003 0.000 0.209 306 G C 0.320 174.813 174.900 -0.677 0.000 1.283 306 G CA 0.023 44.657 45.100 -0.776 0.000 0.960 306 G HN 1.993 nan 8.290 nan 0.000 0.528 307 A N -1.006 121.404 122.820 -0.682 0.000 2.167 307 A HA 0.336 4.654 4.320 -0.003 0.000 0.214 307 A C 2.390 179.931 177.584 -0.071 0.000 1.151 307 A CA 2.772 54.719 52.037 -0.150 0.000 0.735 307 A CB -0.751 18.238 19.000 -0.018 0.000 0.802 307 A HN 2.151 nan 8.150 nan 0.000 0.467 308 T N -2.601 111.886 114.554 -0.112 0.000 3.113 308 T HA 0.188 4.536 4.350 -0.003 0.000 0.256 308 T C 0.416 175.072 174.700 -0.074 0.000 1.131 308 T CA 0.236 62.289 62.100 -0.078 0.000 1.074 308 T CB -0.482 68.331 68.868 -0.092 0.000 0.944 308 T HN -0.015 nan 8.240 nan 0.000 0.516 309 V N 2.401 122.284 119.914 -0.052 0.000 2.415 309 V HA 0.596 4.714 4.120 -0.003 0.000 0.267 309 V C 0.492 176.571 176.094 -0.025 0.000 1.042 309 V CA -0.183 62.101 62.300 -0.027 0.000 1.000 309 V CB -0.520 31.329 31.823 0.044 0.000 1.015 309 V HN 0.712 nan 8.190 nan 0.000 0.478 310 E N 3.439 123.604 120.200 -0.059 0.000 2.227 310 E HA 0.573 4.921 4.350 -0.003 0.000 0.268 310 E C 0.291 176.815 176.600 -0.127 0.000 0.907 310 E CA -0.484 55.870 56.400 -0.077 0.000 0.786 310 E CB 1.556 31.220 29.700 -0.059 0.000 1.191 310 E HN 0.779 nan 8.360 nan 0.000 0.411 311 N N 0.255 118.837 118.700 -0.197 0.000 2.167 311 N HA 0.058 4.797 4.740 -0.003 0.000 0.234 311 N C -0.716 174.673 175.510 -0.201 0.000 1.312 311 N CA 0.553 53.448 53.050 -0.259 0.000 0.861 311 N CB 0.531 38.699 38.487 -0.532 0.000 1.217 311 N HN 0.438 nan 8.380 nan 0.000 0.504 312 D N 0.696 121.016 120.400 -0.134 0.000 2.882 312 D HA -0.214 4.425 4.640 -0.003 0.000 0.229 312 D C -0.033 176.214 176.300 -0.089 0.000 1.167 312 D CA 1.111 55.060 54.000 -0.086 0.000 0.759 312 D CB -1.761 39.003 40.800 -0.060 0.000 1.088 312 D HN 0.730 nan 8.370 nan 0.000 0.425 313 N N -1.153 117.463 118.700 -0.140 0.000 2.116 313 N HA 0.433 5.171 4.740 -0.003 0.000 0.230 313 N C -0.851 174.614 175.510 -0.075 0.000 1.326 313 N CA 0.465 53.454 53.050 -0.100 0.000 0.867 313 N CB 0.755 39.164 38.487 -0.130 0.000 1.174 313 N HN 0.245 nan 8.380 nan 0.000 0.506 314 A N -0.676 122.085 122.820 -0.099 0.000 2.544 314 A HA 0.452 4.770 4.320 -0.003 0.000 0.300 314 A C -0.241 177.311 177.584 -0.052 0.000 0.963 314 A CA -0.146 51.870 52.037 -0.036 0.000 0.771 314 A CB -0.174 18.849 19.000 0.037 0.000 1.125 314 A HN 0.073 nan 8.150 nan 0.000 0.377 315 K N 0.882 121.281 120.400 -0.001 0.000 2.367 315 K HA 0.551 4.869 4.320 -0.003 0.000 0.194 315 K C 0.907 177.519 176.600 0.020 0.000 1.027 315 K CA 1.032 57.317 56.287 -0.004 0.000 1.075 315 K CB -0.403 32.098 32.500 0.003 0.000 0.845 315 K HN 1.857 nan 8.250 nan 0.000 0.529 316 L N -0.203 121.052 121.223 0.053 0.000 3.991 316 L HA -0.270 4.068 4.340 -0.003 0.000 0.437 316 L C 1.650 178.617 176.870 0.160 0.000 1.138 316 L CA 0.954 55.858 54.840 0.107 0.000 0.964 316 L CB -2.834 39.316 42.059 0.152 0.000 1.867 316 L HN 0.689 nan 8.230 nan 0.000 1.028 317 C N -3.810 115.519 119.300 0.048 0.000 2.562 317 C HA 0.222 4.681 4.460 -0.003 0.000 0.266 317 C C 1.151 176.120 174.990 -0.035 0.000 1.382 317 C CA -0.787 58.223 59.018 -0.014 0.000 1.742 317 C CB -1.382 26.251 27.740 -0.178 0.000 1.812 317 C HN 0.387 nan 8.230 nan 0.000 0.559 318 Y N 0.135 120.498 120.300 0.104 0.000 2.387 318 Y HA 0.488 5.036 4.550 -0.003 0.000 0.330 318 Y C 1.467 177.198 175.900 -0.282 0.000 1.133 318 Y CA -1.119 56.995 58.100 0.025 0.000 1.152 318 Y CB 0.575 39.028 38.460 -0.013 0.000 1.215 318 Y HN -0.079 nan 8.280 nan 0.000 0.466 319 I N 1.107 121.572 120.570 -0.175 0.000 2.145 319 I HA -0.420 3.749 4.170 -0.003 0.000 0.244 319 I C 2.054 177.828 176.117 -0.571 0.000 1.075 319 I CA 1.997 62.835 61.300 -0.770 0.000 1.332 319 I CB -0.358 37.553 38.000 -0.148 0.000 1.033 319 I HN 0.830 nan 8.210 nan 0.000 0.410 320 Y N 0.740 120.896 120.300 -0.240 0.000 2.497 320 Y HA -0.037 4.512 4.550 -0.002 0.000 0.292 320 Y C 2.023 177.830 175.900 -0.156 0.000 1.137 320 Y CA 0.669 58.666 58.100 -0.170 0.000 1.285 320 Y CB -0.699 37.699 38.460 -0.103 0.000 0.991 320 Y HN 0.012 nan 8.280 nan 0.000 0.556 321 K N 0.278 120.296 120.400 -0.636 0.000 2.108 321 K HA 0.044 4.362 4.320 -0.003 0.000 0.204 321 K C 1.783 178.243 176.600 -0.234 0.000 1.036 321 K CA 1.205 57.227 56.287 -0.442 0.000 0.965 321 K CB -0.505 31.776 32.500 -0.365 0.000 0.804 321 K HN 0.417 nan 8.250 nan 0.000 0.454 322 F N 2.509 122.370 119.950 -0.148 0.000 2.365 322 F HA -0.016 4.510 4.527 -0.003 0.000 0.300 322 F C 1.882 177.397 175.800 -0.474 0.000 1.090 322 F CA 0.686 58.584 58.000 -0.169 0.000 1.408 322 F CB -0.673 38.300 39.000 -0.045 0.000 1.060 322 F HN -0.104 nan 8.300 nan 0.000 0.534 323 R N 1.216 121.315 120.500 -0.669 0.000 2.235 323 R HA 0.229 4.568 4.340 -0.003 0.000 0.213 323 R C 1.775 177.626 176.300 -0.749 0.000 1.059 323 R CA 0.894 56.306 56.100 -1.147 0.000 0.997 323 R CB -0.831 29.155 30.300 -0.522 0.000 0.884 323 R HN 0.290 nan 8.270 nan 0.000 0.462 324 A N 1.063 123.659 122.820 -0.373 0.000 2.235 324 A HA 0.113 4.432 4.320 -0.003 0.000 0.208 324 A C 1.562 179.031 177.584 -0.192 0.000 1.172 324 A CA 0.159 52.091 52.037 -0.175 0.000 0.786 324 A CB -0.056 18.880 19.000 -0.107 0.000 0.804 324 A HN 0.141 nan 8.150 nan 0.000 0.479 325 R N -1.369 118.983 120.500 -0.247 0.000 2.237 325 R HA 0.136 4.474 4.340 -0.003 0.000 0.195 325 R C 1.180 177.446 176.300 -0.057 0.000 0.956 325 R CA 0.207 56.214 56.100 -0.155 0.000 1.029 325 R CB -0.632 29.647 30.300 -0.035 0.000 0.972 325 R HN 0.518 nan 8.270 nan 0.000 0.493 326 F N 1.534 121.454 119.950 -0.051 0.000 2.065 326 F HA -0.183 4.342 4.527 -0.003 0.000 0.298 326 F C 2.485 178.118 175.800 -0.279 0.000 1.112 326 F CA 1.283 59.205 58.000 -0.130 0.000 1.212 326 F CB -1.304 37.673 39.000 -0.038 0.000 0.975 326 F HN 0.036 nan 8.300 nan 0.000 0.476 327 A N -0.335 122.446 122.820 -0.065 0.000 2.014 327 A HA -0.004 4.314 4.320 -0.003 0.000 0.218 327 A C 2.365 179.718 177.584 -0.384 0.000 1.163 327 A CA 1.296 53.139 52.037 -0.323 0.000 0.652 327 A CB -1.069 17.769 19.000 -0.270 0.000 0.808 327 A HN 0.203 nan 8.150 nan 0.000 0.449 328 V N -0.385 119.259 119.914 -0.450 0.000 2.427 328 V HA -0.191 3.927 4.120 -0.003 0.000 0.248 328 V C 2.389 178.328 176.094 -0.258 0.000 1.051 328 V CA 1.602 63.595 62.300 -0.513 0.000 1.048 328 V CB -0.642 30.845 31.823 -0.561 0.000 0.666 328 V HN 0.463 nan 8.190 nan 0.000 0.456 329 L N 0.329 121.396 121.223 -0.260 0.000 2.109 329 L HA 0.059 4.397 4.340 -0.003 0.000 0.207 329 L C 2.602 179.232 176.870 -0.399 0.000 1.086 329 L CA 1.989 56.649 54.840 -0.300 0.000 0.760 329 L CB -1.413 40.502 42.059 -0.240 0.000 0.910 329 L HN 0.264 nan 8.230 nan 0.000 0.437 330 A N -1.076 121.425 122.820 -0.532 0.000 1.902 330 A HA -0.303 4.015 4.320 -0.003 0.000 0.217 330 A C 2.311 179.450 177.584 -0.742 0.000 1.181 330 A CA 1.958 53.565 52.037 -0.716 0.000 0.623 330 A CB -0.885 17.494 19.000 -1.036 0.000 0.818 330 A HN 0.556 nan 8.150 nan 0.000 0.443 331 H N -0.575 117.953 119.070 -0.904 0.000 2.321 331 H HA -0.115 4.439 4.556 -0.002 0.000 0.300 331 H C 1.792 177.004 175.328 -0.194 0.000 1.087 331 H CA 1.842 57.651 56.048 -0.399 0.000 1.319 331 H CB -0.349 29.351 29.762 -0.103 0.000 1.379 331 H HN 0.292 nan 8.280 nan 0.000 0.501 332 L N 0.192 121.262 121.223 -0.254 0.000 2.043 332 L HA -0.149 4.189 4.340 -0.003 0.000 0.212 332 L C 2.460 179.190 176.870 -0.234 0.000 1.075 332 L CA 1.730 56.421 54.840 -0.247 0.000 0.752 332 L CB -1.079 40.877 42.059 -0.173 0.000 0.891 332 L HN 0.504 nan 8.230 nan 0.000 0.432 333 L N -0.951 120.098 121.223 -0.290 0.000 2.017 333 L HA -0.253 4.086 4.340 -0.003 0.000 0.208 333 L C 2.589 179.309 176.870 -0.249 0.000 1.073 333 L CA 2.160 56.787 54.840 -0.355 0.000 0.745 333 L CB -0.608 41.154 42.059 -0.495 0.000 0.894 333 L HN 0.628 nan 8.230 nan 0.000 0.432 334 T N -3.610 110.815 114.554 -0.215 0.000 2.803 334 T HA -0.218 4.131 4.350 -0.003 0.000 0.269 334 T C 1.817 176.452 174.700 -0.109 0.000 1.052 334 T CA 1.117 63.153 62.100 -0.106 0.000 1.136 334 T CB -0.287 68.582 68.868 0.001 0.000 0.864 334 T HN 0.335 nan 8.240 nan 0.000 0.467 335 Q N 1.151 120.826 119.800 -0.209 0.000 2.083 335 Q HA 0.142 4.481 4.340 -0.003 0.000 0.198 335 Q C 2.581 178.549 176.000 -0.054 0.000 0.969 335 Q CA 1.073 56.780 55.803 -0.159 0.000 0.838 335 Q CB -0.395 28.188 28.738 -0.259 0.000 0.900 335 Q HN 0.622 nan 8.270 nan 0.000 0.436 336 R N 0.714 121.199 120.500 -0.025 0.000 2.193 336 R HA -0.084 4.254 4.340 -0.003 0.000 0.229 336 R C 1.512 177.877 176.300 0.108 0.000 1.110 336 R CA 0.677 56.820 56.100 0.073 0.000 0.988 336 R CB 0.131 30.535 30.300 0.174 0.000 0.871 336 R HN 0.189 nan 8.270 nan 0.000 0.458 337 E N -0.513 119.735 120.200 0.080 0.000 2.489 337 E HA 0.029 4.377 4.350 -0.003 0.000 0.193 337 E C 1.039 177.673 176.600 0.056 0.000 1.057 337 E CA 0.578 57.034 56.400 0.094 0.000 0.866 337 E CB 0.598 30.345 29.700 0.077 0.000 0.916 337 E HN 0.500 nan 8.360 nan 0.000 0.500 338 G N 1.414 110.235 108.800 0.035 0.000 2.155 338 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.257 338 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.257 338 G C 0.229 175.144 174.900 0.025 0.000 0.983 338 G CA 0.440 45.557 45.100 0.027 0.000 0.676 338 G HN 0.215 nan 8.290 nan 0.000 0.528 339 L N 0.720 121.958 121.223 0.024 0.000 2.375 339 L HA 0.486 4.824 4.340 -0.003 0.000 0.271 339 L C -1.531 175.361 176.870 0.036 0.000 1.107 339 L CA -2.308 52.551 54.840 0.032 0.000 0.806 339 L CB 0.783 42.866 42.059 0.040 0.000 1.146 339 L HN -0.131 nan 8.230 nan 0.000 0.447 340 P HA 0.013 nan 4.420 nan 0.000 0.267 340 P C -0.764 176.593 177.300 0.094 0.000 1.201 340 P CA -0.270 62.865 63.100 0.058 0.000 0.775 340 P CB 0.474 32.203 31.700 0.047 0.000 0.854 341 A N 3.027 125.925 122.820 0.130 0.000 2.488 341 A HA 0.081 4.399 4.320 -0.003 0.000 0.249 341 A C 0.304 177.977 177.584 0.149 0.000 1.083 341 A CA -0.060 52.116 52.037 0.232 0.000 0.768 341 A CB -0.360 18.811 19.000 0.284 0.000 1.017 341 A HN 0.412 nan 8.150 nan 0.000 0.496 342 K N 3.069 123.568 120.400 0.166 0.000 2.180 342 K HA 0.083 4.401 4.320 -0.003 0.000 0.250 342 K C 0.441 177.012 176.600 -0.049 0.000 1.135 342 K CA -0.329 55.966 56.287 0.015 0.000 1.037 342 K CB 0.530 32.981 32.500 -0.081 0.000 1.624 342 K HN 0.691 nan 8.250 nan 0.000 0.382 343 Q N 1.148 120.930 119.800 -0.030 0.000 2.230 343 Q HA -0.149 4.189 4.340 -0.003 0.000 0.202 343 Q C 1.005 176.952 176.000 -0.088 0.000 0.963 343 Q CA 1.326 57.091 55.803 -0.063 0.000 0.866 343 Q CB 0.289 29.002 28.738 -0.042 0.000 0.931 343 Q HN 0.573 nan 8.270 nan 0.000 0.452 344 E N -0.259 119.892 120.200 -0.083 0.000 2.058 344 E HA -0.166 4.182 4.350 -0.003 0.000 0.194 344 E C 2.103 178.641 176.600 -0.104 0.000 0.997 344 E CA 1.638 57.988 56.400 -0.084 0.000 0.801 344 E CB 0.034 29.689 29.700 -0.077 0.000 0.746 344 E HN 0.101 nan 8.360 nan 0.000 0.450 345 V N 1.218 121.028 119.914 -0.173 0.000 2.270 345 V HA -0.238 3.880 4.120 -0.003 0.000 0.245 345 V C 2.282 178.320 176.094 -0.094 0.000 1.043 345 V CA 1.558 63.725 62.300 -0.221 0.000 1.014 345 V CB -0.489 30.945 31.823 -0.648 0.000 0.645 345 V HN 0.253 nan 8.190 nan 0.000 0.447 346 I N 0.155 120.620 120.570 -0.174 0.000 2.236 346 I HA -0.323 3.845 4.170 -0.003 0.000 0.249 346 I C 2.565 178.582 176.117 -0.167 0.000 1.102 346 I CA 1.879 63.089 61.300 -0.151 0.000 1.365 346 I CB -0.421 37.411 38.000 -0.280 0.000 1.051 346 I HN 0.416 nan 8.210 nan 0.000 0.420 347 E N 0.418 120.547 120.200 -0.119 0.000 2.107 347 E HA -0.162 4.186 4.350 -0.003 0.000 0.191 347 E C 1.915 178.488 176.600 -0.045 0.000 0.982 347 E CA 0.793 57.136 56.400 -0.094 0.000 0.809 347 E CB -0.041 29.608 29.700 -0.085 0.000 0.756 347 E HN 0.484 nan 8.360 nan 0.000 0.459 348 N N 0.340 119.029 118.700 -0.019 0.000 2.058 348 N HA -0.168 4.570 4.740 -0.003 0.000 0.191 348 N C 1.673 177.157 175.510 -0.042 0.000 1.037 348 N CA 1.197 54.216 53.050 -0.053 0.000 0.848 348 N CB -0.537 37.894 38.487 -0.093 0.000 1.021 348 N HN 0.223 nan 8.380 nan 0.000 0.422 349 Y N 1.942 122.241 120.300 -0.002 0.000 2.128 349 Y HA -0.147 4.401 4.550 -0.002 0.000 0.284 349 Y C 2.608 178.555 175.900 0.078 0.000 1.154 349 Y CA 1.368 59.522 58.100 0.089 0.000 1.149 349 Y CB -0.407 38.197 38.460 0.240 0.000 0.976 349 Y HN 0.185 nan 8.280 nan 0.000 0.505 350 Q N -0.402 119.483 119.800 0.142 0.000 2.124 350 Q HA -0.181 4.157 4.340 -0.003 0.000 0.202 350 Q C 2.312 178.338 176.000 0.043 0.000 0.977 350 Q CA 1.815 57.662 55.803 0.073 0.000 0.850 350 Q CB -0.153 28.548 28.738 -0.061 0.000 0.901 350 Q HN 0.223 nan 8.270 nan 0.000 0.429 351 K N 0.479 120.882 120.400 0.006 0.000 2.288 351 K HA 0.007 4.325 4.320 -0.003 0.000 0.201 351 K C 0.591 177.183 176.600 -0.013 0.000 1.048 351 K CA 0.702 56.980 56.287 -0.014 0.000 0.956 351 K CB -0.098 32.376 32.500 -0.043 0.000 0.746 351 K HN 0.340 nan 8.250 nan 0.000 0.461 352 N N 0.767 119.459 118.700 -0.013 0.000 2.389 352 N HA 0.203 4.942 4.740 -0.003 0.000 0.260 352 N C 0.340 175.863 175.510 0.021 0.000 1.191 352 N CA 0.680 53.718 53.050 -0.021 0.000 0.885 352 N CB 0.296 38.732 38.487 -0.086 0.000 1.162 352 N HN 0.463 nan 8.380 nan 0.000 0.512 356 L N 4.532 125.655 121.223 -0.166 0.000 2.387 356 L HA 0.302 4.640 4.340 -0.003 0.000 0.267 356 L C 0.775 177.424 176.870 -0.368 0.000 1.197 356 L CA 0.529 55.237 54.840 -0.219 0.000 1.070 356 L CB -0.183 41.731 42.059 -0.241 0.000 1.349 356 L HN 0.566 nan 8.230 nan 0.000 0.422 357 D N 0.306 120.553 120.400 -0.255 0.000 2.354 357 D HA 0.026 4.664 4.640 -0.003 0.000 0.209 357 D C -0.145 176.052 176.300 -0.172 0.000 1.015 357 D CA 0.162 54.024 54.000 -0.230 0.000 0.867 357 D CB 0.142 40.910 40.800 -0.053 0.000 0.933 357 D HN 0.424 nan 8.370 nan 0.000 0.520 358 D N -0.774 119.531 120.400 -0.158 0.000 2.473 358 D HA 0.131 4.770 4.640 -0.003 0.000 0.253 358 D C -0.274 175.981 176.300 -0.076 0.000 1.233 358 D CA -0.766 53.185 54.000 -0.082 0.000 0.908 358 D CB 0.476 41.277 40.800 0.002 0.000 1.170 358 D HN -0.205 nan 8.370 nan 0.000 0.558 359 Y N 2.284 122.583 120.300 -0.002 0.000 2.574 359 Y HA -0.012 4.536 4.550 -0.003 0.000 0.294 359 Y C 2.656 178.561 175.900 0.008 0.000 1.142 359 Y CA 1.298 59.398 58.100 -0.001 0.000 1.314 359 Y CB -0.447 38.008 38.460 -0.008 0.000 0.991 359 Y HN 0.578 nan 8.280 nan 0.000 0.555 360 S N -0.994 114.792 115.700 0.144 0.000 2.400 360 S HA -0.185 4.283 4.470 -0.003 0.000 0.232 360 S C 1.746 176.392 174.600 0.075 0.000 1.025 360 S CA 1.612 59.868 58.200 0.093 0.000 0.993 360 S CB -0.960 62.281 63.200 0.068 0.000 0.808 360 S HN 0.471 nan 8.310 nan 0.000 0.478 361 C N 0.063 119.404 119.300 0.068 0.000 2.614 361 C HA 0.474 4.932 4.460 -0.003 0.000 0.299 361 C C 2.307 177.335 174.990 0.063 0.000 1.293 361 C CA -0.711 58.340 59.018 0.055 0.000 1.713 361 C CB -1.397 26.368 27.740 0.042 0.000 1.890 361 C HN 0.827 nan 8.230 nan 0.000 0.602 362 C N 0.888 120.241 119.300 0.089 0.000 2.626 362 C HA 0.439 4.897 4.460 -0.003 0.000 0.266 362 C C 1.628 176.668 174.990 0.083 0.000 1.317 362 C CA 0.788 59.864 59.018 0.097 0.000 1.716 362 C CB -1.412 26.423 27.740 0.159 0.000 1.819 362 C HN 0.622 nan 8.230 nan 0.000 0.578 363 E N 0.878 121.121 120.200 0.072 0.000 2.188 363 E HA 0.426 4.774 4.350 -0.003 0.000 0.243 363 E C 0.036 176.668 176.600 0.052 0.000 1.269 363 E CA 0.758 57.192 56.400 0.058 0.000 0.979 363 E CB -1.250 28.479 29.700 0.049 0.000 1.076 363 E HN 1.746 nan 8.360 nan 0.000 0.452 364 V N 1.482 121.430 119.914 0.057 0.000 2.387 364 V HA 0.608 4.726 4.120 -0.003 0.000 0.260 364 V C 0.513 176.633 176.094 0.043 0.000 1.054 364 V CA 0.376 62.709 62.300 0.055 0.000 0.967 364 V CB 0.809 32.675 31.823 0.071 0.000 1.036 364 V HN 0.533 nan 8.190 nan 0.000 0.481 365 S N 3.842 119.562 115.700 0.033 0.000 2.652 365 S HA 0.466 4.935 4.470 -0.003 0.000 0.273 365 S C -0.709 173.902 174.600 0.018 0.000 1.172 365 S CA -0.440 57.775 58.200 0.025 0.000 1.009 365 S CB 0.800 64.014 63.200 0.024 0.000 1.094 365 S HN 0.954 nan 8.310 nan 0.000 0.471 366 C N 3.200 122.507 119.300 0.012 0.000 2.539 366 C HA 0.410 4.868 4.460 -0.003 0.000 0.392 366 C C 2.446 177.439 174.990 0.004 0.000 1.269 366 C CA -0.028 58.993 59.018 0.006 0.000 2.250 366 C CB 0.522 28.262 27.740 -0.000 0.000 2.584 366 C HN 0.994 nan 8.230 nan 0.000 0.589 367 T N -1.616 112.940 114.554 0.002 0.000 3.023 367 T HA 0.057 4.405 4.350 -0.003 0.000 0.266 367 T C 0.528 175.227 174.700 -0.001 0.000 1.093 367 T CA 0.899 63.000 62.100 0.002 0.000 1.129 367 T CB -0.506 68.362 68.868 0.001 0.000 0.899 367 T HN 1.027 nan 8.240 nan 0.000 0.491 368 C N 0.000 119.298 119.300 -0.004 0.000 2.653 368 C HA 0.000 4.458 4.460 -0.003 0.000 0.325 368 C CA 0.000 59.014 59.018 -0.006 0.000 1.963 368 C CB 0.000 27.736 27.740 -0.007 0.000 2.134 368 C HN 0.000 nan 8.230 nan 0.000 0.568