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 3gt4_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAQTNAPWGL ARISSTSPGT STYYYDESAG QGScVYVIDT GIEASHPEFE DATA SEQUENCE GRAQMVKTYY YSSRDGNGHG THCAGTVGSR TYGVAKKTQL FGVKVLDDNG DATA SEQUENCE SGQYSTIIAG MDFVASDKNN RNcPKGVVAS LSLGGGYSSS VNSAAARLQS DATA SEQUENCE SGVMVAVAAG NNNADARNYS PASEPSVcTV GASDRYDRRS SFSNYGSVLD DATA SEQUENCE IFGPGTDILS TWIGGSTRSI SGTSMATPHV AGLAAYLMTL GKTTAASAcR DATA SEQUENCE YIADTANKGD LSNIPFGTVN LLAYNNYQA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.371 177.584 -0.356 0.000 1.274 1 A CA 0.000 51.764 52.037 -0.456 0.000 0.836 1 A CB 0.000 18.469 19.000 -0.885 0.000 0.831 2 A N 0.832 123.558 122.820 -0.157 0.000 2.359 2 A HA 0.754 5.076 4.320 0.003 0.000 0.303 2 A C -0.619 176.938 177.584 -0.045 0.000 1.066 2 A CA -0.291 51.734 52.037 -0.020 0.000 0.730 2 A CB 1.328 20.449 19.000 0.202 0.000 1.211 2 A HN 1.009 nan 8.150 nan 0.000 0.439 3 Q N 2.391 122.166 119.800 -0.042 0.000 2.368 3 Q HA 0.458 4.800 4.340 0.003 0.000 0.263 3 Q C -0.200 175.785 176.000 -0.026 0.000 1.009 3 Q CA -0.434 55.380 55.803 0.019 0.000 0.818 3 Q CB 0.861 29.672 28.738 0.122 0.000 1.239 3 Q HN 0.831 nan 8.270 nan 0.000 0.464 4 T N 1.122 115.666 114.554 -0.018 0.000 2.882 4 T HA 0.233 4.585 4.350 0.003 0.000 0.287 4 T C 0.250 174.943 174.700 -0.011 0.000 1.014 4 T CA -0.295 61.796 62.100 -0.015 0.000 1.049 4 T CB 0.326 69.197 68.868 0.005 0.000 1.001 4 T HN 0.855 nan 8.240 nan 0.000 0.525 5 N N -0.154 118.546 118.700 -0.000 0.000 2.707 5 N HA -0.124 4.618 4.740 0.003 0.000 0.253 5 N C 0.023 175.532 175.510 -0.001 0.000 0.998 5 N CA 0.378 53.434 53.050 0.009 0.000 0.751 5 N CB -1.303 37.191 38.487 0.011 0.000 0.920 5 N HN 1.047 nan 8.380 nan 0.000 0.539 6 A N 0.179 122.998 122.820 -0.002 0.000 2.386 6 A HA 0.469 4.791 4.320 0.003 0.000 0.248 6 A C -1.686 175.902 177.584 0.006 0.000 1.082 6 A CA -0.897 51.131 52.037 -0.016 0.000 0.789 6 A CB 0.241 19.244 19.000 0.005 0.000 1.025 6 A HN 0.093 nan 8.150 nan 0.000 0.490 7 P HA -0.075 nan 4.420 nan 0.000 0.266 7 P C 1.079 178.366 177.300 -0.022 0.000 1.193 7 P CA -0.110 62.997 63.100 0.012 0.000 0.770 7 P CB 0.271 31.961 31.700 -0.016 0.000 0.836 8 W N 2.818 124.111 121.300 -0.011 0.000 2.325 8 W HA -0.160 4.501 4.660 0.001 0.000 0.299 8 W C 1.248 177.735 176.519 -0.054 0.000 1.215 8 W CA 1.529 58.849 57.345 -0.042 0.000 1.244 8 W CB -1.997 27.422 29.460 -0.069 0.000 1.140 8 W HN 0.400 nan 8.180 nan 0.000 0.523 9 G N 1.955 110.177 108.800 -0.964 0.000 2.408 9 G HA2 -0.165 3.797 3.960 0.003 0.000 0.217 9 G HA3 -0.165 3.797 3.960 0.003 0.000 0.217 9 G C 1.846 176.478 174.900 -0.445 0.000 1.150 9 G CA 1.201 45.656 45.100 -1.075 0.000 0.776 9 G HN 0.278 nan 8.290 nan 0.000 0.542 10 L N 0.610 121.619 121.223 -0.357 0.000 2.017 10 L HA -0.068 4.274 4.340 0.003 0.000 0.208 10 L C 3.427 180.076 176.870 -0.368 0.000 1.073 10 L CA 1.104 55.588 54.840 -0.594 0.000 0.745 10 L CB -0.596 40.999 42.059 -0.773 0.000 0.894 10 L HN 0.312 nan 8.230 nan 0.000 0.432 11 A N 0.301 123.053 122.820 -0.113 0.000 1.908 11 A HA -0.280 4.042 4.320 0.003 0.000 0.218 11 A C 2.359 180.016 177.584 0.122 0.000 1.181 11 A CA 2.056 54.130 52.037 0.060 0.000 0.627 11 A CB -0.528 18.521 19.000 0.082 0.000 0.818 11 A HN 0.291 nan 8.150 nan 0.000 0.445 12 R N 0.396 120.950 120.500 0.090 0.000 2.081 12 R HA -0.086 4.255 4.340 0.003 0.000 0.235 12 R C 1.790 178.180 176.300 0.149 0.000 1.131 12 R CA 1.762 57.947 56.100 0.143 0.000 0.960 12 R CB -0.430 29.995 30.300 0.208 0.000 0.856 12 R HN 0.630 nan 8.270 nan 0.000 0.436 13 I N -0.231 120.391 120.570 0.086 0.000 3.564 13 I HA 0.095 4.267 4.170 0.003 0.000 0.294 13 I C 0.241 176.565 176.117 0.346 0.000 1.289 13 I CA 0.993 62.410 61.300 0.194 0.000 1.325 13 I CB -0.808 37.242 38.000 0.084 0.000 1.039 13 I HN 0.183 nan 8.210 nan 0.000 0.474 14 S N -0.750 115.182 115.700 0.387 0.000 2.574 14 S HA 0.310 4.782 4.470 0.003 0.000 0.242 14 S C 0.541 175.496 174.600 0.592 0.000 0.982 14 S CA -0.472 58.026 58.200 0.498 0.000 0.977 14 S CB -0.277 63.251 63.200 0.547 0.000 0.814 14 S HN 0.393 nan 8.310 nan 0.000 0.464 15 S N 1.307 117.302 115.700 0.492 0.000 2.542 15 S HA 0.496 4.968 4.470 0.003 0.000 0.293 15 S C 0.928 175.522 174.600 -0.010 0.000 1.089 15 S CA -0.223 58.157 58.200 0.301 0.000 0.961 15 S CB 1.571 64.900 63.200 0.215 0.000 1.062 15 S HN 0.436 nan 8.310 nan 0.000 0.483 16 T N 0.471 114.970 114.554 -0.092 0.000 3.160 16 T HA 0.262 4.614 4.350 0.003 0.000 0.257 16 T C 0.378 175.012 174.700 -0.109 0.000 1.147 16 T CA 0.022 61.977 62.100 -0.242 0.000 1.064 16 T CB -0.158 68.622 68.868 -0.145 0.000 0.949 16 T HN 0.292 nan 8.240 nan 0.000 0.526 17 S N 2.113 117.798 115.700 -0.025 0.000 2.540 17 S HA 0.589 5.061 4.470 0.003 0.000 0.275 17 S C -2.834 171.785 174.600 0.031 0.000 1.123 17 S CA -1.255 56.946 58.200 0.001 0.000 0.907 17 S CB 2.537 65.747 63.200 0.017 0.000 1.081 17 S HN 0.136 nan 8.310 nan 0.000 0.476 18 P HA 0.372 nan 4.420 nan 0.000 0.274 18 P C 0.610 177.919 177.300 0.016 0.000 1.256 18 P CA 0.253 63.363 63.100 0.016 0.000 0.795 18 P CB 0.239 31.923 31.700 -0.026 0.000 1.038 19 G N -1.221 107.574 108.800 -0.009 0.000 2.132 19 G HA2 -0.147 3.815 3.960 0.003 0.000 0.228 19 G HA3 -0.147 3.815 3.960 0.003 0.000 0.228 19 G C 0.183 175.104 174.900 0.035 0.000 1.000 19 G CA 0.336 45.430 45.100 -0.010 0.000 0.693 19 G HN 0.938 nan 8.290 nan 0.000 0.515 20 T N -2.877 111.717 114.554 0.068 0.000 2.940 20 T HA 0.788 5.140 4.350 0.003 0.000 0.288 20 T C 0.875 175.628 174.700 0.089 0.000 1.045 20 T CA 0.506 62.658 62.100 0.087 0.000 1.018 20 T CB 2.007 70.949 68.868 0.124 0.000 1.151 20 T HN 1.256 nan 8.240 nan 0.000 0.529 21 S N -1.375 114.367 115.700 0.070 0.000 2.960 21 S HA 0.306 4.777 4.470 0.003 0.000 0.256 21 S C -0.041 174.564 174.600 0.008 0.000 1.017 21 S CA -0.542 57.691 58.200 0.055 0.000 1.144 21 S CB -0.056 63.176 63.200 0.053 0.000 1.109 21 S HN 0.795 nan 8.310 nan 0.000 0.638 22 T N 2.615 117.139 114.554 -0.050 0.000 2.823 22 T HA 0.488 4.840 4.350 0.003 0.000 0.279 22 T C -1.592 172.893 174.700 -0.358 0.000 0.998 22 T CA -0.351 61.617 62.100 -0.220 0.000 0.994 22 T CB 1.157 69.838 68.868 -0.313 0.000 0.960 22 T HN 0.314 nan 8.240 nan 0.000 0.448 23 Y N 3.464 123.525 120.300 -0.398 0.000 2.326 23 Y HA 0.529 5.082 4.550 0.005 0.000 0.337 23 Y C -1.596 174.127 175.900 -0.294 0.000 1.023 23 Y CA -2.040 55.894 58.100 -0.278 0.000 1.143 23 Y CB 0.331 38.727 38.460 -0.107 0.000 1.183 23 Y HN 0.554 nan 8.280 nan 0.000 0.485 24 Y N 6.988 127.311 120.300 0.039 0.000 2.352 24 Y HA 0.542 5.093 4.550 0.001 0.000 0.339 24 Y C -0.965 174.720 175.900 -0.357 0.000 0.992 24 Y CA -1.130 56.913 58.100 -0.096 0.000 1.100 24 Y CB 1.051 39.645 38.460 0.223 0.000 1.192 24 Y HN 0.553 nan 8.280 nan 0.000 0.458 25 Y N -1.286 118.571 120.300 -0.738 0.000 2.641 25 Y HA 0.356 4.911 4.550 0.007 0.000 0.333 25 Y C -1.137 174.076 175.900 -1.146 0.000 1.174 25 Y CA -1.668 55.794 58.100 -1.063 0.000 1.057 25 Y CB 1.008 38.922 38.460 -0.910 0.000 1.322 25 Y HN 0.555 nan 8.280 nan 0.000 0.457 26 D N 1.867 121.819 120.400 -0.747 0.000 2.450 26 D HA -0.009 4.633 4.640 0.003 0.000 0.247 26 D C 1.202 177.482 176.300 -0.034 0.000 1.162 26 D CA 0.992 54.823 54.000 -0.282 0.000 0.879 26 D CB 1.431 42.217 40.800 -0.023 0.000 1.163 26 D HN 0.819 nan 8.370 nan 0.000 0.472 27 E N 1.221 121.349 120.200 -0.121 0.000 2.331 27 E HA -0.228 4.124 4.350 0.003 0.000 0.199 27 E C 1.762 178.400 176.600 0.063 0.000 1.008 27 E CA 1.281 57.660 56.400 -0.035 0.000 0.843 27 E CB -0.952 28.711 29.700 -0.062 0.000 0.761 27 E HN 0.608 nan 8.360 nan 0.000 0.507 28 S N 1.026 116.746 115.700 0.033 0.000 2.383 28 S HA 0.008 4.480 4.470 0.003 0.000 0.229 28 S C 2.069 176.705 174.600 0.060 0.000 1.030 28 S CA 1.263 59.472 58.200 0.015 0.000 1.002 28 S CB -0.829 62.341 63.200 -0.049 0.000 0.829 28 S HN 1.818 nan 8.310 nan 0.000 0.467 29 A N 0.450 123.367 122.820 0.162 0.000 2.799 29 A HA 0.097 4.419 4.320 0.003 0.000 0.287 29 A C 1.673 179.328 177.584 0.118 0.000 1.484 29 A CA 1.166 53.334 52.037 0.219 0.000 0.813 29 A CB -2.334 16.774 19.000 0.179 0.000 1.009 29 A HN 2.342 nan 8.150 nan 0.000 0.545 30 G N -3.237 105.606 108.800 0.072 0.000 2.159 30 G HA2 0.030 3.992 3.960 0.003 0.000 0.256 30 G HA3 0.030 3.992 3.960 0.003 0.000 0.256 30 G C 0.229 175.128 174.900 -0.002 0.000 0.977 30 G CA 1.347 46.466 45.100 0.033 0.000 0.652 30 G HN 2.299 nan 8.290 nan 0.000 0.531 31 Q N -0.418 119.380 119.800 -0.003 0.000 2.286 31 Q HA 0.430 4.772 4.340 0.003 0.000 0.290 31 Q C 1.723 177.712 176.000 -0.018 0.000 1.049 31 Q CA 1.767 57.562 55.803 -0.013 0.000 0.923 31 Q CB 0.480 29.214 28.738 -0.007 0.000 1.183 31 Q HN 2.257 nan 8.270 nan 0.000 0.383 32 G N 2.120 110.909 108.800 -0.018 0.000 2.195 32 G HA2 -0.286 3.676 3.960 0.003 0.000 0.246 32 G HA3 -0.286 3.676 3.960 0.003 0.000 0.246 32 G C 0.304 175.204 174.900 -0.001 0.000 0.984 32 G CA 0.580 45.675 45.100 -0.009 0.000 0.633 32 G HN 1.729 nan 8.290 nan 0.000 0.525 33 S N -1.074 114.621 115.700 -0.008 0.000 2.713 33 S HA 0.766 5.238 4.470 0.003 0.000 0.283 33 S C 0.051 174.646 174.600 -0.008 0.000 1.161 33 S CA -0.078 58.125 58.200 0.005 0.000 0.999 33 S CB 2.429 65.632 63.200 0.005 0.000 1.039 33 S HN 0.992 nan 8.310 nan 0.000 0.548 34 c N 1.275 119.893 118.600 0.029 0.000 2.547 34 c HA 0.759 5.331 4.570 0.003 0.000 0.313 34 c C -0.673 173.442 174.090 0.043 0.000 1.191 34 c CA -0.675 55.657 56.329 0.005 0.000 1.474 34 c CB 0.977 43.624 42.510 0.228 0.000 2.081 34 c HN 0.761 nan 8.230 nan 0.000 0.476 35 V N 2.748 122.621 119.914 -0.067 0.000 2.483 35 V HA 0.369 4.491 4.120 0.003 0.000 0.297 35 V C -1.044 175.060 176.094 0.017 0.000 1.027 35 V CA -0.580 61.739 62.300 0.031 0.000 0.855 35 V CB 1.034 32.850 31.823 -0.012 0.000 0.995 35 V HN 0.816 nan 8.190 nan 0.000 0.424 36 Y N 2.984 123.356 120.300 0.120 0.000 2.316 36 Y HA 0.469 5.021 4.550 0.003 0.000 0.331 36 Y C 0.349 176.293 175.900 0.074 0.000 1.083 36 Y CA -0.487 57.698 58.100 0.143 0.000 1.206 36 Y CB 1.547 40.106 38.460 0.165 0.000 1.195 36 Y HN 0.384 nan 8.280 nan 0.000 0.497 37 V N 6.350 126.372 119.914 0.181 0.000 2.293 37 V HA 0.271 4.393 4.120 0.003 0.000 0.275 37 V C -0.142 176.031 176.094 0.132 0.000 1.021 37 V CA -0.702 61.659 62.300 0.102 0.000 0.815 37 V CB 0.411 32.237 31.823 0.004 0.000 1.025 37 V HN 0.592 nan 8.190 nan 0.000 0.448 38 I N 5.181 125.835 120.570 0.141 0.000 2.287 38 I HA 0.507 4.679 4.170 0.003 0.000 0.290 38 I C 0.185 176.374 176.117 0.120 0.000 1.069 38 I CA 0.503 61.888 61.300 0.141 0.000 1.237 38 I CB 0.511 38.590 38.000 0.132 0.000 1.418 38 I HN 0.651 nan 8.210 nan 0.000 0.481 39 D N 2.367 122.836 120.400 0.116 0.000 4.142 39 D HA 0.034 4.676 4.640 0.003 0.000 0.356 39 D C 0.615 176.963 176.300 0.079 0.000 1.601 39 D CA 0.060 54.131 54.000 0.119 0.000 0.970 39 D CB 1.076 41.962 40.800 0.143 0.000 1.490 39 D HN 0.354 nan 8.370 nan 0.000 0.621 40 T N -0.732 113.855 114.554 0.055 0.000 3.169 40 T HA 0.519 4.871 4.350 0.003 0.000 0.250 40 T C 0.991 175.661 174.700 -0.049 0.000 1.111 40 T CA 1.032 63.115 62.100 -0.028 0.000 1.010 40 T CB 0.038 68.871 68.868 -0.058 0.000 0.984 40 T HN 0.869 nan 8.240 nan 0.000 0.537 41 G N 0.820 109.609 108.800 -0.017 0.000 2.498 41 G HA2 0.140 4.102 3.960 0.003 0.000 0.651 41 G HA3 0.140 4.102 3.960 0.003 0.000 0.651 41 G C -1.350 173.514 174.900 -0.060 0.000 1.284 41 G CA -0.685 44.391 45.100 -0.039 0.000 0.950 41 G HN 0.576 nan 8.290 nan 0.000 0.511 42 I N -0.171 120.353 120.570 -0.077 0.000 2.607 42 I HA 0.354 4.525 4.170 0.003 0.000 0.290 42 I C -0.030 176.057 176.117 -0.049 0.000 1.129 42 I CA -0.621 60.615 61.300 -0.106 0.000 1.042 42 I CB 2.353 40.200 38.000 -0.255 0.000 1.242 42 I HN 0.689 nan 8.210 nan 0.000 0.421 43 E N 4.916 125.148 120.200 0.054 0.000 1.814 43 E HA 0.299 4.651 4.350 0.003 0.000 0.264 43 E C 0.924 177.662 176.600 0.229 0.000 1.179 43 E CA -0.069 56.402 56.400 0.119 0.000 0.972 43 E CB 0.942 30.724 29.700 0.137 0.000 1.077 43 E HN 0.805 nan 8.360 nan 0.000 0.417 44 A N 3.113 125.985 122.820 0.087 0.000 2.019 44 A HA -0.183 4.139 4.320 0.003 0.000 0.219 44 A C 2.086 179.795 177.584 0.209 0.000 1.164 44 A CA 1.613 53.697 52.037 0.078 0.000 0.644 44 A CB -0.342 18.647 19.000 -0.017 0.000 0.805 44 A HN 0.650 nan 8.150 nan 0.000 0.449 45 S N -1.002 114.795 115.700 0.162 0.000 2.555 45 S HA -0.069 4.403 4.470 0.003 0.000 0.230 45 S C 0.865 175.562 174.600 0.161 0.000 0.978 45 S CA -0.013 58.263 58.200 0.127 0.000 0.934 45 S CB -0.632 62.606 63.200 0.063 0.000 0.766 45 S HN 0.605 nan 8.310 nan 0.000 0.533 46 H N 3.644 122.802 119.070 0.147 0.000 3.034 46 H HA 0.149 4.707 4.556 0.003 0.000 0.324 46 H C -1.770 173.542 175.328 -0.028 0.000 1.015 46 H CA -1.314 54.747 56.048 0.021 0.000 1.429 46 H CB 1.009 30.713 29.762 -0.096 0.000 1.429 46 H HN 0.047 nan 8.280 nan 0.000 0.585 47 P HA -0.181 nan 4.420 nan 0.000 0.217 47 P C 1.298 178.650 177.300 0.088 0.000 1.151 47 P CA 1.206 64.374 63.100 0.113 0.000 0.849 47 P CB 0.379 32.119 31.700 0.066 0.000 0.787 48 E N -1.872 118.384 120.200 0.094 0.000 2.267 48 E HA -0.133 4.219 4.350 0.003 0.000 0.197 48 E C 1.351 177.761 176.600 -0.318 0.000 0.998 48 E CA 1.007 57.262 56.400 -0.241 0.000 0.830 48 E CB -0.404 28.935 29.700 -0.601 0.000 0.751 48 E HN 0.376 nan 8.360 nan 0.000 0.491 49 F N 0.319 120.272 119.950 0.005 0.000 2.746 49 F HA 0.125 4.654 4.527 0.003 0.000 0.297 49 F C 0.894 176.676 175.800 -0.029 0.000 1.113 49 F CA 0.122 58.099 58.000 -0.037 0.000 1.367 49 F CB 0.144 39.118 39.000 -0.044 0.000 1.111 49 F HN -0.081 nan 8.300 nan 0.000 0.590 50 E N -0.665 119.616 120.200 0.135 0.000 2.971 50 E HA -0.272 4.080 4.350 0.003 0.000 0.278 50 E C 1.485 178.122 176.600 0.061 0.000 1.009 50 E CA 0.336 56.779 56.400 0.072 0.000 0.862 50 E CB -1.871 27.853 29.700 0.041 0.000 1.436 50 E HN 0.594 nan 8.360 nan 0.000 0.434 51 G N -0.036 108.813 108.800 0.080 0.000 2.175 51 G HA2 -0.373 3.589 3.960 0.003 0.000 0.244 51 G HA3 -0.373 3.589 3.960 0.003 0.000 0.244 51 G C 0.704 175.605 174.900 0.002 0.000 0.982 51 G CA 0.408 45.532 45.100 0.040 0.000 0.641 51 G HN 0.315 nan 8.290 nan 0.000 0.527 52 R N 0.396 120.895 120.500 -0.002 0.000 2.317 52 R HA 0.542 4.884 4.340 0.003 0.000 0.208 52 R C 1.241 177.422 176.300 -0.198 0.000 0.914 52 R CA 0.718 56.765 56.100 -0.087 0.000 1.060 52 R CB 0.409 30.665 30.300 -0.073 0.000 1.015 52 R HN 0.549 nan 8.270 nan 0.000 0.498 53 A N 1.821 124.531 122.820 -0.184 0.000 2.312 53 A HA 0.421 4.743 4.320 0.003 0.000 0.328 53 A C -0.579 176.886 177.584 -0.198 0.000 1.158 53 A CA -0.519 51.314 52.037 -0.340 0.000 0.821 53 A CB 0.835 19.432 19.000 -0.672 0.000 1.170 53 A HN 0.202 nan 8.150 nan 0.000 0.490 54 Q N 1.612 121.307 119.800 -0.176 0.000 2.353 54 Q HA 0.550 4.892 4.340 0.003 0.000 0.275 54 Q C -1.579 174.420 176.000 -0.001 0.000 1.029 54 Q CA -1.009 54.770 55.803 -0.040 0.000 0.848 54 Q CB 1.145 29.915 28.738 0.052 0.000 1.390 54 Q HN 0.497 nan 8.270 nan 0.000 0.401 55 M N 2.831 122.429 119.600 -0.002 0.000 2.200 55 M HA 0.136 4.618 4.480 0.003 0.000 0.355 55 M C 0.652 176.977 176.300 0.040 0.000 1.283 55 M CA -0.184 55.121 55.300 0.008 0.000 1.124 55 M CB 1.086 33.673 32.600 -0.022 0.000 1.625 55 M HN 0.784 nan 8.290 nan 0.000 0.463 56 V N 0.230 120.183 119.914 0.065 0.000 3.604 56 V HA 0.428 4.550 4.120 0.003 0.000 0.277 56 V C 0.158 176.244 176.094 -0.013 0.000 1.399 56 V CA 0.118 62.468 62.300 0.082 0.000 1.034 56 V CB 0.169 32.089 31.823 0.162 0.000 0.824 56 V HN 0.801 nan 8.190 nan 0.000 0.439 57 K N 0.032 120.338 120.400 -0.157 0.000 2.557 57 K HA 0.660 4.982 4.320 0.003 0.000 0.261 57 K C -1.083 175.279 176.600 -0.397 0.000 0.932 57 K CA 0.342 56.349 56.287 -0.467 0.000 0.829 57 K CB 2.174 34.004 32.500 -1.117 0.000 1.358 57 K HN 0.211 nan 8.250 nan 0.000 0.430 58 T N 2.409 116.673 114.554 -0.484 0.000 2.903 58 T HA 0.494 4.846 4.350 0.003 0.000 0.299 58 T C -0.797 173.494 174.700 -0.682 0.000 1.093 58 T CA -0.309 61.562 62.100 -0.382 0.000 1.002 58 T CB 0.525 69.304 68.868 -0.149 0.000 1.127 58 T HN 0.487 nan 8.240 nan 0.000 0.488 59 Y N 1.398 121.550 120.300 -0.246 0.000 2.507 59 Y HA 0.427 4.979 4.550 0.003 0.000 0.254 59 Y C -0.228 175.233 175.900 -0.730 0.000 1.171 59 Y CA -0.495 57.309 58.100 -0.495 0.000 1.238 59 Y CB 0.284 38.383 38.460 -0.601 0.000 1.148 59 Y HN 0.510 nan 8.280 nan 0.000 0.525 60 Y N -2.830 117.429 120.300 -0.068 0.000 2.773 60 Y HA 0.204 4.756 4.550 0.003 0.000 0.323 60 Y C 0.926 176.730 175.900 -0.160 0.000 1.183 60 Y CA -1.982 56.032 58.100 -0.144 0.000 1.144 60 Y CB -0.010 38.262 38.460 -0.312 0.000 1.340 60 Y HN -0.034 nan 8.280 nan 0.000 0.531 61 Y N -1.613 118.790 120.300 0.172 0.000 2.571 61 Y HA 0.260 4.812 4.550 0.003 0.000 0.294 61 Y C 0.741 176.669 175.900 0.047 0.000 1.141 61 Y CA 0.314 58.457 58.100 0.073 0.000 1.308 61 Y CB -0.203 38.291 38.460 0.058 0.000 1.002 61 Y HN 0.221 nan 8.280 nan 0.000 0.551 62 S N -0.315 115.309 115.700 -0.128 0.000 2.595 62 S HA 0.439 4.911 4.470 0.003 0.000 0.281 62 S C 0.530 175.080 174.600 -0.084 0.000 1.117 62 S CA -0.278 57.896 58.200 -0.043 0.000 0.873 62 S CB 1.333 64.537 63.200 0.006 0.000 1.108 62 S HN 0.324 nan 8.310 nan 0.000 0.477 63 S N 1.150 116.819 115.700 -0.052 0.000 2.556 63 S HA 0.286 4.758 4.470 0.003 0.000 0.216 63 S C 0.973 175.541 174.600 -0.053 0.000 0.970 63 S CA 0.182 58.347 58.200 -0.057 0.000 0.912 63 S CB -0.437 62.728 63.200 -0.058 0.000 0.790 63 S HN 1.026 nan 8.310 nan 0.000 0.504 64 R N 1.533 122.005 120.500 -0.047 0.000 2.643 64 R HA 0.331 4.673 4.340 0.003 0.000 0.270 64 R C -0.245 176.010 176.300 -0.075 0.000 1.061 64 R CA 0.096 56.170 56.100 -0.044 0.000 1.107 64 R CB -0.640 29.648 30.300 -0.019 0.000 0.999 64 R HN 0.444 nan 8.270 nan 0.000 0.460 65 D N 1.243 121.597 120.400 -0.077 0.000 2.402 65 D HA 0.215 4.857 4.640 0.003 0.000 0.235 65 D C 1.113 177.338 176.300 -0.126 0.000 1.226 65 D CA 0.567 54.499 54.000 -0.113 0.000 0.918 65 D CB 0.526 41.250 40.800 -0.126 0.000 1.043 65 D HN 0.575 nan 8.370 nan 0.000 0.506 66 G N 3.513 112.241 108.800 -0.120 0.000 3.141 66 G HA2 -0.132 3.830 3.960 0.003 0.000 0.218 66 G HA3 -0.132 3.830 3.960 0.003 0.000 0.218 66 G C 1.080 175.917 174.900 -0.106 0.000 1.170 66 G CA -0.272 44.775 45.100 -0.089 0.000 0.769 66 G HN 0.480 nan 8.290 nan 0.000 0.546 67 N N -0.082 118.519 118.700 -0.166 0.000 2.684 67 N HA 0.154 4.896 4.740 0.003 0.000 0.220 67 N C 1.719 176.998 175.510 -0.385 0.000 1.037 67 N CA 1.536 54.492 53.050 -0.158 0.000 0.975 67 N CB 0.594 39.010 38.487 -0.118 0.000 1.426 67 N HN 0.286 nan 8.380 nan 0.000 0.450 68 G N 0.393 108.801 108.800 -0.654 0.000 2.352 68 G HA2 -0.229 3.733 3.960 0.003 0.000 0.204 68 G HA3 -0.229 3.733 3.960 0.003 0.000 0.204 68 G C 0.924 175.211 174.900 -1.022 0.000 1.004 68 G CA 0.459 44.614 45.100 -1.574 0.000 0.648 68 G HN 0.547 nan 8.290 nan 0.000 0.491 69 H N 1.466 120.249 119.070 -0.478 0.000 2.319 69 H HA -0.084 4.474 4.556 0.004 0.000 0.299 69 H C 2.663 177.973 175.328 -0.030 0.000 1.092 69 H CA 2.777 58.780 56.048 -0.075 0.000 1.302 69 H CB -0.573 29.184 29.762 -0.008 0.000 1.373 69 H HN 0.448 nan 8.280 nan 0.000 0.497 70 G N -0.784 108.019 108.800 0.005 0.000 2.408 70 G HA2 -0.201 3.761 3.960 0.003 0.000 0.217 70 G HA3 -0.201 3.761 3.960 0.003 0.000 0.217 70 G C 1.795 176.668 174.900 -0.046 0.000 1.150 70 G CA 1.027 46.122 45.100 -0.009 0.000 0.776 70 G HN 0.409 nan 8.290 nan 0.000 0.542 71 T N -0.414 114.093 114.554 -0.078 0.000 2.821 71 T HA -0.084 4.268 4.350 0.003 0.000 0.267 71 T C 2.002 176.753 174.700 0.085 0.000 1.046 71 T CA 1.080 63.190 62.100 0.017 0.000 1.139 71 T CB -0.319 68.523 68.868 -0.044 0.000 0.871 71 T HN 0.377 nan 8.240 nan 0.000 0.454 72 H N 0.300 119.345 119.070 -0.041 0.000 2.299 72 H HA -0.081 4.477 4.556 0.004 0.000 0.302 72 H C 2.392 177.690 175.328 -0.050 0.000 1.078 72 H CA 1.639 57.705 56.048 0.029 0.000 1.323 72 H CB -0.460 29.413 29.762 0.185 0.000 1.381 72 H HN 0.348 nan 8.280 nan 0.000 0.498 73 C N 1.062 120.378 119.300 0.028 0.000 2.413 73 C HA -0.119 4.343 4.460 0.003 0.000 0.276 73 C C 3.234 178.193 174.990 -0.053 0.000 1.236 73 C CA 1.064 60.056 59.018 -0.044 0.000 1.735 73 C CB -1.310 26.373 27.740 -0.095 0.000 2.031 73 C HN 0.695 nan 8.230 nan 0.000 0.474 74 A N 0.874 123.680 122.820 -0.023 0.000 1.940 74 A HA 0.010 4.332 4.320 0.003 0.000 0.219 74 A C 2.411 180.063 177.584 0.113 0.000 1.176 74 A CA 2.190 54.212 52.037 -0.025 0.000 0.631 74 A CB -1.256 17.641 19.000 -0.172 0.000 0.814 74 A HN 0.582 nan 8.150 nan 0.000 0.446 75 G N -1.371 107.519 108.800 0.149 0.000 2.422 75 G HA2 -0.132 3.830 3.960 0.003 0.000 0.218 75 G HA3 -0.132 3.830 3.960 0.003 0.000 0.218 75 G C 1.523 176.363 174.900 -0.101 0.000 1.146 75 G CA 1.597 46.716 45.100 0.031 0.000 0.769 75 G HN 0.444 nan 8.290 nan 0.000 0.547 76 T N 0.723 115.159 114.554 -0.197 0.000 2.904 76 T HA -0.039 4.313 4.350 0.003 0.000 0.267 76 T C 2.568 177.098 174.700 -0.282 0.000 1.059 76 T CA 0.957 62.864 62.100 -0.322 0.000 1.137 76 T CB -0.050 68.561 68.868 -0.428 0.000 0.879 76 T HN 0.086 nan 8.240 nan 0.000 0.467 77 V N 0.699 120.515 119.914 -0.163 0.000 2.295 77 V HA 0.053 4.175 4.120 0.003 0.000 0.246 77 V C 2.263 178.295 176.094 -0.102 0.000 1.049 77 V CA 1.946 64.173 62.300 -0.123 0.000 1.024 77 V CB -0.577 31.198 31.823 -0.080 0.000 0.648 77 V HN 0.611 nan 8.190 nan 0.000 0.447 78 G N -0.672 108.098 108.800 -0.051 0.000 4.517 78 G HA2 0.168 4.130 3.960 0.003 0.000 0.258 78 G HA3 0.168 4.130 3.960 0.003 0.000 0.258 78 G C 0.241 175.166 174.900 0.042 0.000 1.038 78 G CA 0.560 45.645 45.100 -0.025 0.000 0.810 78 G HN 0.528 nan 8.290 nan 0.000 0.383 79 S N 0.317 116.044 115.700 0.044 0.000 2.593 79 S HA 0.264 4.736 4.470 0.003 0.000 0.269 79 S C 1.784 176.323 174.600 -0.102 0.000 1.334 79 S CA 0.102 58.279 58.200 -0.038 0.000 1.015 79 S CB 1.478 64.559 63.200 -0.199 0.000 0.912 79 S HN 0.565 nan 8.310 nan 0.000 0.541 80 R N 0.713 121.140 120.500 -0.121 0.000 2.096 80 R HA -0.094 4.247 4.340 0.003 0.000 0.235 80 R C 1.316 177.495 176.300 -0.201 0.000 1.127 80 R CA 1.833 57.859 56.100 -0.124 0.000 0.968 80 R CB -1.447 28.798 30.300 -0.092 0.000 0.861 80 R HN 0.650 nan 8.270 nan 0.000 0.440 81 T N -0.427 113.921 114.554 -0.344 0.000 3.033 81 T HA 0.083 4.435 4.350 0.003 0.000 0.248 81 T C 0.626 174.900 174.700 -0.710 0.000 1.040 81 T CA 0.642 62.368 62.100 -0.624 0.000 1.133 81 T CB 0.022 68.256 68.868 -1.057 0.000 0.895 81 T HN 0.284 nan 8.240 nan 0.000 0.465 82 Y N 1.149 121.329 120.300 -0.199 0.000 2.467 82 Y HA 0.523 5.076 4.550 0.005 0.000 0.250 82 Y C 1.361 177.086 175.900 -0.292 0.000 1.155 82 Y CA -1.089 56.865 58.100 -0.244 0.000 1.249 82 Y CB 0.290 38.582 38.460 -0.281 0.000 1.146 82 Y HN 0.125 nan 8.280 nan 0.000 0.524 83 G N -0.554 108.143 108.800 -0.173 0.000 2.410 83 G HA2 0.415 4.377 3.960 0.003 0.000 0.330 83 G HA3 0.415 4.377 3.960 0.003 0.000 0.330 83 G C 0.515 175.266 174.900 -0.247 0.000 1.142 83 G CA -0.392 44.588 45.100 -0.199 0.000 0.902 83 G HN -0.000 nan 8.290 nan 0.000 0.491 84 V N 1.333 121.086 119.914 -0.268 0.000 2.323 84 V HA 0.091 4.213 4.120 0.003 0.000 0.244 84 V C 1.871 177.876 176.094 -0.148 0.000 1.041 84 V CA 2.012 64.167 62.300 -0.242 0.000 1.025 84 V CB -0.329 31.367 31.823 -0.213 0.000 0.656 84 V HN 0.823 nan 8.190 nan 0.000 0.451 85 A N -0.354 122.401 122.820 -0.108 0.000 2.644 85 A HA 0.425 4.747 4.320 0.003 0.000 0.343 85 A C 0.812 178.356 177.584 -0.065 0.000 1.324 85 A CA -0.431 51.582 52.037 -0.040 0.000 0.846 85 A CB 0.251 19.265 19.000 0.024 0.000 1.128 85 A HN 0.358 nan 8.150 nan 0.000 0.484 86 K N 0.034 120.370 120.400 -0.106 0.000 2.459 86 K HA -0.004 4.318 4.320 0.003 0.000 0.193 86 K C 0.665 177.242 176.600 -0.037 0.000 1.030 86 K CA 0.502 56.732 56.287 -0.095 0.000 1.026 86 K CB 0.305 32.717 32.500 -0.147 0.000 0.809 86 K HN 0.342 nan 8.250 nan 0.000 0.504 87 K N 0.065 120.453 120.400 -0.020 0.000 2.506 87 K HA 0.095 4.417 4.320 0.003 0.000 0.204 87 K C 0.092 176.670 176.600 -0.036 0.000 1.045 87 K CA -0.156 56.122 56.287 -0.015 0.000 1.074 87 K CB 1.118 33.623 32.500 0.007 0.000 0.842 87 K HN 0.151 nan 8.250 nan 0.000 0.514 88 T N 1.549 116.073 114.554 -0.051 0.000 2.813 88 T HA 0.125 4.477 4.350 0.003 0.000 0.297 88 T C -0.191 174.413 174.700 -0.160 0.000 1.036 88 T CA -0.099 61.949 62.100 -0.087 0.000 1.044 88 T CB 0.538 69.359 68.868 -0.079 0.000 0.993 88 T HN 0.108 nan 8.240 nan 0.000 0.535 89 Q N 2.391 122.043 119.800 -0.247 0.000 2.256 89 Q HA 0.427 4.769 4.340 0.003 0.000 0.254 89 Q C -0.710 174.867 176.000 -0.705 0.000 0.916 89 Q CA -0.216 55.306 55.803 -0.469 0.000 0.932 89 Q CB 1.485 29.905 28.738 -0.529 0.000 1.207 89 Q HN 0.550 nan 8.270 nan 0.000 0.426 90 L N 3.398 124.172 121.223 -0.748 0.000 2.313 90 L HA 0.511 4.853 4.340 0.003 0.000 0.283 90 L C -0.855 175.553 176.870 -0.770 0.000 1.013 90 L CA -0.588 53.862 54.840 -0.651 0.000 0.816 90 L CB 0.767 42.538 42.059 -0.479 0.000 1.236 90 L HN 0.408 nan 8.230 nan 0.000 0.419 91 F N 0.899 120.653 119.950 -0.327 0.000 2.477 91 F HA 0.561 5.091 4.527 0.004 0.000 0.335 91 F C 0.773 176.479 175.800 -0.156 0.000 1.130 91 F CA -1.008 56.798 58.000 -0.323 0.000 0.948 91 F CB 1.852 40.451 39.000 -0.669 0.000 1.154 91 F HN 0.369 nan 8.300 nan 0.000 0.439 92 G N 2.071 110.915 108.800 0.074 0.000 2.338 92 G HA2 0.542 4.504 3.960 0.003 0.000 0.298 92 G HA3 0.542 4.504 3.960 0.003 0.000 0.298 92 G C -1.358 173.609 174.900 0.111 0.000 1.140 92 G CA -0.540 44.592 45.100 0.053 0.000 0.860 92 G HN 0.459 nan 8.290 nan 0.000 0.470 93 V N 2.932 122.929 119.914 0.139 0.000 2.349 93 V HA 0.306 4.428 4.120 0.003 0.000 0.284 93 V C 0.194 176.350 176.094 0.105 0.000 1.014 93 V CA -0.963 61.401 62.300 0.108 0.000 0.826 93 V CB 1.475 33.427 31.823 0.215 0.000 1.009 93 V HN 0.782 nan 8.190 nan 0.000 0.431 94 K N 3.815 124.257 120.400 0.071 0.000 2.231 94 K HA 0.303 4.625 4.320 0.003 0.000 0.275 94 K C 0.809 177.614 176.600 0.341 0.000 1.105 94 K CA -0.232 56.140 56.287 0.142 0.000 0.931 94 K CB 0.961 33.514 32.500 0.088 0.000 1.296 94 K HN 0.666 nan 8.250 nan 0.000 0.446 95 V N 2.303 122.399 119.914 0.303 0.000 3.590 95 V HA 0.228 4.350 4.120 0.003 0.000 0.265 95 V C 0.342 176.644 176.094 0.347 0.000 1.239 95 V CA -0.012 62.474 62.300 0.310 0.000 1.117 95 V CB -0.376 31.517 31.823 0.117 0.000 0.818 95 V HN 0.434 nan 8.190 nan 0.000 0.451 96 L N 2.512 123.852 121.223 0.195 0.000 2.329 96 L HA 0.564 4.906 4.340 0.003 0.000 0.279 96 L C -0.178 176.481 176.870 -0.352 0.000 1.014 96 L CA -0.833 54.000 54.840 -0.011 0.000 0.814 96 L CB 1.669 43.703 42.059 -0.041 0.000 1.257 96 L HN 0.291 nan 8.230 nan 0.000 0.424 97 D N 0.029 120.073 120.400 -0.593 0.000 2.414 97 D HA -0.017 4.625 4.640 0.003 0.000 0.251 97 D C 0.308 176.365 176.300 -0.406 0.000 1.252 97 D CA -0.389 53.111 54.000 -0.833 0.000 0.999 97 D CB 0.673 41.057 40.800 -0.694 0.000 1.093 97 D HN 0.361 nan 8.370 nan 0.000 0.515 98 D N -1.786 118.414 120.400 -0.334 0.000 2.371 98 D HA -0.073 4.569 4.640 0.003 0.000 0.221 98 D C 0.698 176.928 176.300 -0.116 0.000 0.986 98 D CA 0.396 54.284 54.000 -0.187 0.000 0.899 98 D CB -0.367 40.359 40.800 -0.123 0.000 0.902 98 D HN 0.308 nan 8.370 nan 0.000 0.530 99 N N -0.786 117.841 118.700 -0.122 0.000 2.280 99 N HA 0.192 4.934 4.740 0.003 0.000 0.192 99 N C 1.515 176.966 175.510 -0.099 0.000 1.109 99 N CA 0.502 53.504 53.050 -0.079 0.000 0.855 99 N CB 0.956 39.408 38.487 -0.058 0.000 0.974 99 N HN 0.403 nan 8.380 nan 0.000 0.482 100 G N -0.263 108.453 108.800 -0.140 0.000 2.157 100 G HA2 -0.239 3.723 3.960 0.003 0.000 0.239 100 G HA3 -0.239 3.723 3.960 0.003 0.000 0.239 100 G C 0.040 174.857 174.900 -0.138 0.000 0.982 100 G CA 0.343 45.346 45.100 -0.162 0.000 0.650 100 G HN 0.570 nan 8.290 nan 0.000 0.527 101 S N -0.698 114.935 115.700 -0.112 0.000 2.681 101 S HA 0.908 5.380 4.470 0.003 0.000 0.299 101 S C 0.297 174.880 174.600 -0.029 0.000 1.113 101 S CA -0.115 58.045 58.200 -0.067 0.000 1.013 101 S CB 2.340 65.508 63.200 -0.052 0.000 1.076 101 S HN 1.689 nan 8.310 nan 0.000 0.534 102 G N 0.071 108.882 108.800 0.019 0.000 2.732 102 G HA2 0.473 4.434 3.960 0.003 0.000 0.296 102 G HA3 0.473 4.434 3.960 0.003 0.000 0.296 102 G C -1.466 173.470 174.900 0.061 0.000 1.448 102 G CA -0.613 44.542 45.100 0.092 0.000 0.911 102 G HN 0.510 nan 8.290 nan 0.000 0.528 103 Q N 0.442 120.279 119.800 0.061 0.000 2.364 103 Q HA 0.102 4.444 4.340 0.003 0.000 0.267 103 Q C 0.900 176.964 176.000 0.106 0.000 0.999 103 Q CA -0.408 55.414 55.803 0.032 0.000 0.886 103 Q CB 0.916 29.659 28.738 0.008 0.000 1.243 103 Q HN 0.588 nan 8.270 nan 0.000 0.415 104 Y N 0.970 121.242 120.300 -0.047 0.000 2.274 104 Y HA -0.200 4.352 4.550 0.003 0.000 0.290 104 Y C 2.603 178.449 175.900 -0.089 0.000 1.145 104 Y CA 1.489 59.552 58.100 -0.062 0.000 1.203 104 Y CB -0.847 37.581 38.460 -0.054 0.000 0.984 104 Y HN 0.838 nan 8.280 nan 0.000 0.533 105 S N -1.703 114.034 115.700 0.063 0.000 2.368 105 S HA -0.181 4.291 4.470 0.003 0.000 0.225 105 S C 2.022 176.541 174.600 -0.135 0.000 1.030 105 S CA 1.708 59.886 58.200 -0.037 0.000 0.999 105 S CB -1.031 62.145 63.200 -0.040 0.000 0.844 105 S HN 0.389 nan 8.310 nan 0.000 0.459 106 T N 2.722 117.173 114.554 -0.172 0.000 2.777 106 T HA 0.135 4.487 4.350 0.003 0.000 0.266 106 T C 1.743 176.213 174.700 -0.384 0.000 1.040 106 T CA 1.349 63.211 62.100 -0.395 0.000 1.141 106 T CB -0.489 68.180 68.868 -0.332 0.000 0.868 106 T HN 0.370 nan 8.240 nan 0.000 0.444 107 I N 0.469 120.946 120.570 -0.155 0.000 2.226 107 I HA -0.118 4.054 4.170 0.003 0.000 0.245 107 I C 2.184 178.229 176.117 -0.120 0.000 1.100 107 I CA 1.207 62.450 61.300 -0.096 0.000 1.374 107 I CB -0.346 37.649 38.000 -0.009 0.000 1.057 107 I HN 0.207 nan 8.210 nan 0.000 0.413 108 I N 0.632 121.123 120.570 -0.133 0.000 2.179 108 I HA -0.297 3.875 4.170 0.003 0.000 0.242 108 I C 2.786 178.844 176.117 -0.098 0.000 1.088 108 I CA 1.371 62.600 61.300 -0.118 0.000 1.357 108 I CB -0.448 37.484 38.000 -0.114 0.000 1.051 108 I HN 0.183 nan 8.210 nan 0.000 0.409 109 A N 0.827 123.557 122.820 -0.151 0.000 1.908 109 A HA -0.178 4.144 4.320 0.003 0.000 0.218 109 A C 2.429 180.019 177.584 0.009 0.000 1.181 109 A CA 2.033 54.003 52.037 -0.111 0.000 0.627 109 A CB -1.502 17.345 19.000 -0.256 0.000 0.818 109 A HN 0.481 nan 8.150 nan 0.000 0.445 110 G N -0.948 107.809 108.800 -0.071 0.000 2.422 110 G HA2 -0.216 3.746 3.960 0.003 0.000 0.218 110 G HA3 -0.216 3.746 3.960 0.003 0.000 0.218 110 G C 1.647 176.645 174.900 0.164 0.000 1.146 110 G CA 1.160 46.352 45.100 0.153 0.000 0.769 110 G HN 0.463 nan 8.290 nan 0.000 0.547 111 M N 0.425 120.053 119.600 0.047 0.000 2.067 111 M HA -0.045 4.437 4.480 0.003 0.000 0.260 111 M C 2.129 178.425 176.300 -0.006 0.000 1.069 111 M CA 1.427 56.729 55.300 0.004 0.000 1.117 111 M CB -0.309 32.268 32.600 -0.038 0.000 1.334 111 M HN 0.078 nan 8.290 nan 0.000 0.407 112 D N -0.031 120.375 120.400 0.010 0.000 2.178 112 D HA -0.149 4.493 4.640 0.003 0.000 0.201 112 D C 1.645 177.952 176.300 0.011 0.000 0.980 112 D CA 1.025 55.023 54.000 -0.005 0.000 0.842 112 D CB -0.341 40.459 40.800 0.002 0.000 0.948 112 D HN 0.260 nan 8.370 nan 0.000 0.472 113 F N 1.687 121.614 119.950 -0.037 0.000 2.065 113 F HA -0.275 4.254 4.527 0.003 0.000 0.298 113 F C 2.198 177.926 175.800 -0.121 0.000 1.112 113 F CA 1.305 59.287 58.000 -0.031 0.000 1.212 113 F CB -0.393 38.639 39.000 0.053 0.000 0.975 113 F HN -0.210 nan 8.300 nan 0.000 0.476 114 V N 0.671 120.496 119.914 -0.147 0.000 2.343 114 V HA -0.298 3.824 4.120 0.003 0.000 0.247 114 V C 2.782 178.581 176.094 -0.492 0.000 1.051 114 V CA 1.733 63.715 62.300 -0.531 0.000 1.036 114 V CB -1.612 29.891 31.823 -0.534 0.000 0.654 114 V HN 0.535 nan 8.190 nan 0.000 0.451 115 A N -0.803 121.845 122.820 -0.287 0.000 1.948 115 A HA -0.272 4.050 4.320 0.003 0.000 0.220 115 A C 2.545 180.000 177.584 -0.216 0.000 1.177 115 A CA 2.507 54.419 52.037 -0.209 0.000 0.636 115 A CB -0.641 18.281 19.000 -0.131 0.000 0.815 115 A HN 0.498 nan 8.150 nan 0.000 0.449 116 S N -1.043 114.499 115.700 -0.264 0.000 2.388 116 S HA -0.116 4.356 4.470 0.003 0.000 0.223 116 S C 1.763 176.171 174.600 -0.321 0.000 1.034 116 S CA 1.275 59.323 58.200 -0.254 0.000 0.963 116 S CB -0.348 62.711 63.200 -0.236 0.000 0.827 116 S HN 0.631 nan 8.310 nan 0.000 0.481 117 D N 1.387 121.470 120.400 -0.529 0.000 2.219 117 D HA -0.127 4.515 4.640 0.003 0.000 0.205 117 D C 2.018 178.167 176.300 -0.251 0.000 0.970 117 D CA 1.241 54.923 54.000 -0.530 0.000 0.851 117 D CB -0.144 40.098 40.800 -0.931 0.000 0.943 117 D HN 0.651 nan 8.370 nan 0.000 0.488 118 K N -0.148 120.137 120.400 -0.193 0.000 2.211 118 K HA -0.145 4.177 4.320 0.003 0.000 0.204 118 K C 1.224 177.786 176.600 -0.063 0.000 1.047 118 K CA 1.123 57.391 56.287 -0.032 0.000 0.935 118 K CB -0.229 32.263 32.500 -0.013 0.000 0.728 118 K HN 0.061 nan 8.250 nan 0.000 0.452 119 N N 0.986 119.624 118.700 -0.103 0.000 2.571 119 N HA -0.042 4.700 4.740 0.003 0.000 0.189 119 N C 0.260 175.720 175.510 -0.083 0.000 1.154 119 N CA 0.527 53.529 53.050 -0.081 0.000 0.907 119 N CB 0.030 38.466 38.487 -0.085 0.000 0.977 119 N HN 0.347 nan 8.380 nan 0.000 0.449 120 N N 0.538 119.171 118.700 -0.112 0.000 2.204 120 N HA 0.091 4.833 4.740 0.003 0.000 0.219 120 N C -0.347 175.094 175.510 -0.115 0.000 1.151 120 N CA 0.072 53.057 53.050 -0.108 0.000 0.867 120 N CB 0.837 39.246 38.487 -0.130 0.000 1.043 120 N HN 0.080 nan 8.380 nan 0.000 0.516 121 R N 0.376 120.813 120.500 -0.105 0.000 2.807 121 R HA 0.368 4.710 4.340 0.003 0.000 0.276 121 R C -0.625 175.676 176.300 0.001 0.000 0.979 121 R CA -0.619 55.423 56.100 -0.095 0.000 0.928 121 R CB 0.728 30.882 30.300 -0.243 0.000 1.191 121 R HN -0.006 nan 8.270 nan 0.000 0.471 122 N N 0.162 118.893 118.700 0.051 0.000 2.462 122 N HA 0.249 4.991 4.740 0.003 0.000 0.242 122 N C -0.903 174.658 175.510 0.084 0.000 1.010 122 N CA -0.142 52.941 53.050 0.055 0.000 0.939 122 N CB 0.694 39.208 38.487 0.044 0.000 1.127 122 N HN 0.413 nan 8.380 nan 0.000 0.509 123 c N 3.401 122.041 118.600 0.068 0.000 3.471 123 c HA 0.228 4.800 4.570 0.003 0.000 0.191 123 c C -1.105 173.009 174.090 0.040 0.000 1.480 123 c CA -0.924 55.449 56.329 0.073 0.000 1.281 123 c CB 0.189 42.768 42.510 0.115 0.000 1.898 123 c HN 0.684 nan 8.230 nan 0.000 0.533 124 P HA -0.135 nan 4.420 nan 0.000 0.222 124 P C 1.180 178.482 177.300 0.003 0.000 1.147 124 P CA 1.473 64.579 63.100 0.010 0.000 0.790 124 P CB 0.291 31.994 31.700 0.004 0.000 0.780 125 K N -0.570 119.831 120.400 0.003 0.000 2.393 125 K HA 0.309 4.631 4.320 0.003 0.000 0.193 125 K C 1.309 177.908 176.600 -0.002 0.000 1.026 125 K CA 0.547 56.828 56.287 -0.010 0.000 1.064 125 K CB 0.319 32.807 32.500 -0.020 0.000 0.833 125 K HN 0.280 nan 8.250 nan 0.000 0.521 126 G N -0.028 108.784 108.800 0.018 0.000 2.381 126 G HA2 -0.059 3.903 3.960 0.003 0.000 0.672 126 G HA3 -0.059 3.903 3.960 0.003 0.000 0.672 126 G C -1.570 173.368 174.900 0.063 0.000 1.324 126 G CA -0.921 44.198 45.100 0.031 0.000 0.975 126 G HN -0.118 nan 8.290 nan 0.000 0.593 127 V N -0.277 119.685 119.914 0.080 0.000 2.588 127 V HA 0.762 4.884 4.120 0.003 0.000 0.304 127 V C 0.109 176.277 176.094 0.124 0.000 1.042 127 V CA -0.746 61.637 62.300 0.138 0.000 0.877 127 V CB 1.644 33.566 31.823 0.164 0.000 0.996 127 V HN 1.032 nan 8.190 nan 0.000 0.425 128 V N 2.727 122.739 119.914 0.163 0.000 2.823 128 V HA 0.924 5.046 4.120 0.003 0.000 0.312 128 V C 0.037 176.252 176.094 0.201 0.000 1.072 128 V CA -0.608 61.774 62.300 0.136 0.000 0.937 128 V CB 2.043 33.925 31.823 0.098 0.000 1.013 128 V HN 1.039 nan 8.190 nan 0.000 0.430 129 A N 2.147 125.051 122.820 0.139 0.000 2.343 129 A HA 0.815 5.137 4.320 0.003 0.000 0.316 129 A C -0.432 177.213 177.584 0.101 0.000 1.104 129 A CA -0.497 51.627 52.037 0.146 0.000 0.768 129 A CB 1.786 20.829 19.000 0.071 0.000 1.213 129 A HN 0.742 nan 8.150 nan 0.000 0.456 130 S N 0.661 116.425 115.700 0.108 0.000 2.456 130 S HA 0.647 5.119 4.470 0.003 0.000 0.316 130 S C -0.638 174.010 174.600 0.079 0.000 1.089 130 S CA -0.106 58.140 58.200 0.077 0.000 1.101 130 S CB 0.654 63.888 63.200 0.057 0.000 0.995 130 S HN 1.965 nan 8.310 nan 0.000 0.468 131 L N 3.612 124.877 121.223 0.069 0.000 2.433 131 L HA 0.733 5.075 4.340 0.003 0.000 0.256 131 L C 0.351 177.270 176.870 0.082 0.000 1.063 131 L CA -0.717 54.167 54.840 0.072 0.000 0.922 131 L CB 0.550 42.638 42.059 0.049 0.000 1.238 131 L HN 0.730 nan 8.230 nan 0.000 0.466 132 S N 3.650 119.418 115.700 0.115 0.000 3.812 132 S HA 0.669 5.141 4.470 0.003 0.000 0.195 132 S C -0.203 174.514 174.600 0.195 0.000 1.460 132 S CA -0.075 58.220 58.200 0.157 0.000 1.052 132 S CB -0.949 62.351 63.200 0.166 0.000 1.385 132 S HN 1.134 nan 8.310 nan 0.000 0.490 133 L N -2.307 118.984 121.223 0.113 0.000 2.720 133 L HA 1.083 5.425 4.340 0.003 0.000 0.261 133 L C -0.405 176.513 176.870 0.080 0.000 1.046 133 L CA -0.744 54.145 54.840 0.082 0.000 0.886 133 L CB 0.891 42.998 42.059 0.080 0.000 1.493 133 L HN 0.184 nan 8.230 nan 0.000 0.407 134 G N -2.037 106.826 108.800 0.105 0.000 2.328 134 G HA2 0.645 4.607 3.960 0.003 0.000 0.299 134 G HA3 0.645 4.607 3.960 0.003 0.000 0.299 134 G C -1.052 173.989 174.900 0.235 0.000 1.435 134 G CA 0.161 45.360 45.100 0.165 0.000 0.865 134 G HN 1.406 nan 8.290 nan 0.000 0.601 135 G N -1.395 107.626 108.800 0.369 0.000 2.896 135 G HA2 0.831 4.793 3.960 0.003 0.000 0.247 135 G HA3 0.831 4.793 3.960 0.003 0.000 0.247 135 G C 0.438 175.586 174.900 0.412 0.000 1.187 135 G CA 0.562 45.854 45.100 0.320 0.000 0.837 135 G HN 1.674 nan 8.290 nan 0.000 0.559 136 G N -1.400 107.542 108.800 0.237 0.000 2.636 136 G HA2 0.395 4.357 3.960 0.003 0.000 0.246 136 G HA3 0.395 4.357 3.960 0.003 0.000 0.246 136 G C -0.365 174.642 174.900 0.179 0.000 1.216 136 G CA -0.210 44.956 45.100 0.110 0.000 0.854 136 G HN 0.703 nan 8.290 nan 0.000 0.572 137 Y N 0.688 120.971 120.300 -0.028 0.000 2.805 137 Y HA 0.268 4.820 4.550 0.003 0.000 0.331 137 Y C 0.664 176.610 175.900 0.078 0.000 1.241 137 Y CA 0.871 58.974 58.100 0.004 0.000 1.546 137 Y CB 0.438 38.867 38.460 -0.052 0.000 1.248 137 Y HN 0.440 nan 8.280 nan 0.000 0.559 138 S N 3.867 119.206 115.700 -0.601 0.000 2.672 138 S HA 0.305 4.777 4.470 0.003 0.000 0.291 138 S C 0.525 174.689 174.600 -0.726 0.000 1.145 138 S CA -0.214 57.706 58.200 -0.466 0.000 1.013 138 S CB 0.854 63.969 63.200 -0.140 0.000 1.017 138 S HN 0.866 nan 8.310 nan 0.000 0.487 139 S N 3.561 118.969 115.700 -0.486 0.000 2.423 139 S HA -0.114 4.358 4.470 0.003 0.000 0.231 139 S C 1.952 176.430 174.600 -0.203 0.000 1.014 139 S CA 1.375 59.402 58.200 -0.289 0.000 0.965 139 S CB -0.741 62.460 63.200 0.001 0.000 0.785 139 S HN 1.045 nan 8.310 nan 0.000 0.495 140 S N 1.414 117.008 115.700 -0.176 0.000 2.406 140 S HA 0.036 4.508 4.470 0.003 0.000 0.228 140 S C 1.800 176.282 174.600 -0.198 0.000 1.020 140 S CA 0.751 58.868 58.200 -0.138 0.000 0.965 140 S CB -0.862 62.285 63.200 -0.088 0.000 0.798 140 S HN 0.350 nan 8.310 nan 0.000 0.488 141 V N 3.085 122.811 119.914 -0.313 0.000 2.358 141 V HA -0.140 3.982 4.120 0.003 0.000 0.246 141 V C 2.466 178.393 176.094 -0.279 0.000 1.047 141 V CA 2.031 64.095 62.300 -0.393 0.000 1.035 141 V CB -1.103 30.288 31.823 -0.720 0.000 0.658 141 V HN 0.457 nan 8.190 nan 0.000 0.452 142 N N -0.082 118.454 118.700 -0.273 0.000 2.120 142 N HA -0.138 4.604 4.740 0.003 0.000 0.188 142 N C 2.112 177.552 175.510 -0.117 0.000 1.024 142 N CA 1.693 54.638 53.050 -0.176 0.000 0.852 142 N CB -0.531 37.860 38.487 -0.161 0.000 1.003 142 N HN 0.403 nan 8.380 nan 0.000 0.424 143 S N 0.056 115.686 115.700 -0.116 0.000 2.382 143 S HA -0.005 4.467 4.470 0.003 0.000 0.228 143 S C 1.913 176.469 174.600 -0.073 0.000 1.027 143 S CA 1.159 59.314 58.200 -0.075 0.000 0.991 143 S CB -0.249 62.912 63.200 -0.065 0.000 0.823 143 S HN 0.392 nan 8.310 nan 0.000 0.469 144 A N 1.271 124.034 122.820 -0.095 0.000 1.902 144 A HA 0.201 4.523 4.320 0.003 0.000 0.217 144 A C 2.453 179.992 177.584 -0.075 0.000 1.181 144 A CA 1.794 53.780 52.037 -0.085 0.000 0.623 144 A CB -1.340 17.598 19.000 -0.104 0.000 0.818 144 A HN 0.729 nan 8.150 nan 0.000 0.443 145 A N -0.110 122.661 122.820 -0.083 0.000 1.902 145 A HA 0.143 4.465 4.320 0.003 0.000 0.217 145 A C 2.498 180.056 177.584 -0.044 0.000 1.181 145 A CA 2.143 54.143 52.037 -0.061 0.000 0.623 145 A CB -0.985 17.977 19.000 -0.063 0.000 0.818 145 A HN 1.044 nan 8.150 nan 0.000 0.443 146 A N -0.349 122.445 122.820 -0.043 0.000 1.898 146 A HA -0.132 4.190 4.320 0.003 0.000 0.216 146 A C 2.237 179.804 177.584 -0.030 0.000 1.181 146 A CA 1.371 53.391 52.037 -0.029 0.000 0.620 146 A CB -0.464 18.521 19.000 -0.024 0.000 0.819 146 A HN 0.536 nan 8.150 nan 0.000 0.442 147 R N -1.135 119.342 120.500 -0.038 0.000 2.083 147 R HA -0.155 4.187 4.340 0.003 0.000 0.237 147 R C 2.122 178.396 176.300 -0.044 0.000 1.137 147 R CA 1.564 57.640 56.100 -0.039 0.000 0.951 147 R CB -0.668 29.606 30.300 -0.044 0.000 0.851 147 R HN 0.495 nan 8.270 nan 0.000 0.434 148 L N 1.326 122.519 121.223 -0.050 0.000 2.046 148 L HA -0.210 4.132 4.340 0.003 0.000 0.208 148 L C 2.431 179.274 176.870 -0.045 0.000 1.077 148 L CA 1.847 56.651 54.840 -0.059 0.000 0.747 148 L CB -0.574 41.447 42.059 -0.064 0.000 0.896 148 L HN 0.068 nan 8.230 nan 0.000 0.432 149 Q N -0.680 119.103 119.800 -0.029 0.000 2.020 149 Q HA -0.221 4.121 4.340 0.003 0.000 0.202 149 Q C 2.523 178.514 176.000 -0.015 0.000 0.982 149 Q CA 2.366 58.160 55.803 -0.015 0.000 0.838 149 Q CB -0.748 27.986 28.738 -0.006 0.000 0.899 149 Q HN 0.581 nan 8.270 nan 0.000 0.423 150 S N -0.594 115.095 115.700 -0.019 0.000 2.387 150 S HA -0.198 4.274 4.470 0.003 0.000 0.230 150 S C 1.881 176.468 174.600 -0.022 0.000 1.035 150 S CA 1.801 59.991 58.200 -0.017 0.000 1.014 150 S CB -0.689 62.499 63.200 -0.019 0.000 0.836 150 S HN 0.659 nan 8.310 nan 0.000 0.466 151 S N -0.217 115.464 115.700 -0.032 0.000 2.507 151 S HA 0.264 4.736 4.470 0.003 0.000 0.235 151 S C 1.402 175.982 174.600 -0.033 0.000 0.988 151 S CA 1.089 59.266 58.200 -0.040 0.000 0.944 151 S CB -0.487 62.678 63.200 -0.059 0.000 0.762 151 S HN 1.490 nan 8.310 nan 0.000 0.526 152 G N -0.360 108.426 108.800 -0.023 0.000 2.151 152 G HA2 -0.123 3.839 3.960 0.003 0.000 0.156 152 G HA3 -0.123 3.839 3.960 0.003 0.000 0.156 152 G C -0.277 174.621 174.900 -0.003 0.000 1.017 152 G CA -0.237 44.856 45.100 -0.012 0.000 0.686 152 G HN 0.692 nan 8.290 nan 0.000 0.503 153 V N 2.017 121.926 119.914 -0.008 0.000 2.459 153 V HA 0.638 4.760 4.120 0.003 0.000 0.295 153 V C 0.829 176.934 176.094 0.018 0.000 1.029 153 V CA -0.952 61.352 62.300 0.007 0.000 0.874 153 V CB 1.802 33.612 31.823 -0.022 0.000 0.985 153 V HN 0.414 nan 8.190 nan 0.000 0.438 154 M N 5.854 125.476 119.600 0.038 0.000 2.350 154 M HA 0.255 4.737 4.480 0.003 0.000 0.338 154 M C -0.905 175.422 176.300 0.045 0.000 1.559 154 M CA 0.247 55.572 55.300 0.042 0.000 1.217 154 M CB 0.551 33.183 32.600 0.053 0.000 1.808 154 M HN 0.458 nan 8.290 nan 0.000 0.458 155 V N 5.832 125.765 119.914 0.032 0.000 2.364 155 V HA 0.555 4.676 4.120 0.003 0.000 0.272 155 V C 0.354 176.469 176.094 0.035 0.000 1.036 155 V CA -0.766 61.551 62.300 0.029 0.000 0.880 155 V CB 0.725 32.554 31.823 0.011 0.000 0.991 155 V HN 0.893 nan 8.190 nan 0.000 0.460 156 A N 5.478 128.323 122.820 0.043 0.000 2.318 156 A HA 0.886 5.208 4.320 0.003 0.000 0.324 156 A C -0.465 177.142 177.584 0.038 0.000 1.170 156 A CA -0.531 51.531 52.037 0.042 0.000 0.810 156 A CB 1.545 20.576 19.000 0.051 0.000 1.198 156 A HN 1.351 nan 8.150 nan 0.000 0.484 157 V N -0.123 119.809 119.914 0.030 0.000 2.876 157 V HA 0.909 5.031 4.120 0.003 0.000 0.312 157 V C 0.216 176.326 176.094 0.026 0.000 1.085 157 V CA -0.526 61.792 62.300 0.030 0.000 0.945 157 V CB 1.156 32.990 31.823 0.020 0.000 1.017 157 V HN 1.732 nan 8.190 nan 0.000 0.428 158 A N 2.943 125.785 122.820 0.038 0.000 2.462 158 A HA 0.709 5.031 4.320 0.003 0.000 0.243 158 A C 1.491 179.080 177.584 0.009 0.000 1.076 158 A CA 0.247 52.303 52.037 0.033 0.000 0.773 158 A CB 0.719 19.753 19.000 0.056 0.000 1.010 158 A HN 2.166 nan 8.150 nan 0.000 0.493 159 A N 2.013 124.823 122.820 -0.016 0.000 2.015 159 A HA 0.449 4.771 4.320 0.003 0.000 0.219 159 A C 1.501 179.038 177.584 -0.078 0.000 1.163 159 A CA 1.624 53.636 52.037 -0.042 0.000 0.646 159 A CB -0.904 18.047 19.000 -0.081 0.000 0.806 159 A HN 2.858 nan 8.150 nan 0.000 0.448 160 G N -3.854 104.905 108.800 -0.069 0.000 2.570 160 G HA2 0.351 4.313 3.960 0.003 0.000 0.686 160 G HA3 0.351 4.313 3.960 0.003 0.000 0.686 160 G C -0.273 174.581 174.900 -0.076 0.000 1.257 160 G CA 0.268 45.273 45.100 -0.158 0.000 0.846 160 G HN 1.307 nan 8.290 nan 0.000 0.627 161 N N -0.930 117.726 118.700 -0.073 0.000 2.458 161 N HA 0.398 5.140 4.740 0.003 0.000 0.274 161 N C 0.839 176.376 175.510 0.044 0.000 1.242 161 N CA 0.578 53.675 53.050 0.078 0.000 0.904 161 N CB -0.214 38.250 38.487 -0.039 0.000 1.206 161 N HN 0.684 nan 8.380 nan 0.000 0.510 162 N N 0.006 118.667 118.700 -0.064 0.000 2.236 162 N HA 0.065 4.807 4.740 0.003 0.000 0.196 162 N C 0.288 175.841 175.510 0.071 0.000 1.114 162 N CA -0.295 52.743 53.050 -0.020 0.000 0.859 162 N CB 0.362 38.785 38.487 -0.106 0.000 0.982 162 N HN 0.415 nan 8.380 nan 0.000 0.493 163 N N 0.382 119.151 118.700 0.115 0.000 2.699 163 N HA -0.257 4.485 4.740 0.003 0.000 0.256 163 N C -1.173 174.474 175.510 0.228 0.000 0.993 163 N CA 0.758 53.932 53.050 0.208 0.000 0.759 163 N CB -1.009 37.603 38.487 0.208 0.000 0.906 163 N HN 0.454 nan 8.380 nan 0.000 0.541 164 A N -0.381 122.401 122.820 -0.063 0.000 2.524 164 A HA 0.522 4.844 4.320 0.003 0.000 0.289 164 A C -0.980 176.085 177.584 -0.866 0.000 1.248 164 A CA -0.501 51.380 52.037 -0.259 0.000 0.712 164 A CB 0.922 19.957 19.000 0.058 0.000 1.312 164 A HN 0.278 nan 8.150 nan 0.000 0.441 165 D N 0.508 120.574 120.400 -0.557 0.000 2.351 165 D HA 0.395 5.037 4.640 0.003 0.000 0.251 165 D C 1.161 177.427 176.300 -0.057 0.000 1.137 165 D CA 0.644 54.399 54.000 -0.407 0.000 0.879 165 D CB 1.630 42.372 40.800 -0.097 0.000 1.181 165 D HN 0.558 nan 8.370 nan 0.000 0.448 166 A N 3.795 126.594 122.820 -0.035 0.000 2.168 166 A HA -0.147 4.175 4.320 0.003 0.000 0.215 166 A C 2.139 179.838 177.584 0.191 0.000 1.152 166 A CA 1.123 53.241 52.037 0.135 0.000 0.716 166 A CB -0.284 18.738 19.000 0.038 0.000 0.794 166 A HN 0.618 nan 8.150 nan 0.000 0.465 167 R N 0.169 120.727 120.500 0.096 0.000 2.211 167 R HA -0.054 4.288 4.340 0.003 0.000 0.240 167 R C 0.693 177.022 176.300 0.048 0.000 1.144 167 R CA 1.725 57.866 56.100 0.067 0.000 0.992 167 R CB -1.528 28.781 30.300 0.014 0.000 0.869 167 R HN 0.623 nan 8.270 nan 0.000 0.462 168 N N -0.210 118.478 118.700 -0.020 0.000 2.251 168 N HA 0.230 4.972 4.740 0.003 0.000 0.217 168 N C -1.294 173.922 175.510 -0.491 0.000 1.124 168 N CA 0.048 52.944 53.050 -0.258 0.000 0.843 168 N CB 0.284 38.524 38.487 -0.412 0.000 1.024 168 N HN 0.501 nan 8.380 nan 0.000 0.501 169 Y N -0.785 119.599 120.300 0.140 0.000 2.545 169 Y HA 0.474 5.026 4.550 0.004 0.000 0.348 169 Y C 0.187 176.144 175.900 0.095 0.000 1.002 169 Y CA -0.800 57.370 58.100 0.118 0.000 1.039 169 Y CB 1.833 40.334 38.460 0.068 0.000 1.271 169 Y HN -0.307 nan 8.280 nan 0.000 0.467 170 S N 2.257 118.076 115.700 0.199 0.000 2.542 170 S HA 0.361 4.833 4.470 0.003 0.000 0.293 170 S C -2.414 172.188 174.600 0.003 0.000 1.089 170 S CA -1.363 56.842 58.200 0.008 0.000 0.961 170 S CB 2.031 65.102 63.200 -0.216 0.000 1.062 170 S HN 0.458 nan 8.310 nan 0.000 0.483 171 P HA 0.153 nan 4.420 nan 0.000 0.253 171 P C 0.956 178.258 177.300 0.003 0.000 1.281 171 P CA 0.121 63.181 63.100 -0.067 0.000 0.792 171 P CB -0.263 31.390 31.700 -0.079 0.000 1.193 172 A N 1.772 124.624 122.820 0.053 0.000 1.940 172 A HA -0.248 4.074 4.320 0.003 0.000 0.221 172 A C 2.303 179.929 177.584 0.071 0.000 1.190 172 A CA 2.669 54.745 52.037 0.065 0.000 0.647 172 A CB -1.557 17.503 19.000 0.100 0.000 0.821 172 A HN 0.429 nan 8.150 nan 0.000 0.457 173 S N -0.583 115.181 115.700 0.105 0.000 2.603 173 S HA 0.076 4.548 4.470 0.003 0.000 0.220 173 S C 0.598 175.259 174.600 0.100 0.000 0.967 173 S CA 0.551 58.828 58.200 0.130 0.000 0.920 173 S CB -0.216 63.127 63.200 0.237 0.000 0.773 173 S HN 0.519 nan 8.310 nan 0.000 0.529 174 E N 3.317 123.548 120.200 0.052 0.000 2.328 174 E HA 0.212 4.564 4.350 0.003 0.000 0.265 174 E C -1.837 174.783 176.600 0.033 0.000 1.057 174 E CA -2.346 54.073 56.400 0.031 0.000 0.916 174 E CB 0.814 30.509 29.700 -0.009 0.000 0.993 174 E HN 0.115 nan 8.360 nan 0.000 0.446 175 P HA -0.117 nan 4.420 nan 0.000 0.220 175 P C 0.712 178.028 177.300 0.025 0.000 1.148 175 P CA 1.220 64.340 63.100 0.034 0.000 0.803 175 P CB 0.177 31.897 31.700 0.035 0.000 0.782 176 S N -1.832 113.880 115.700 0.019 0.000 2.558 176 S HA 0.115 4.587 4.470 0.003 0.000 0.217 176 S C 0.896 175.505 174.600 0.016 0.000 0.975 176 S CA -0.117 58.093 58.200 0.017 0.000 0.912 176 S CB -1.283 61.923 63.200 0.011 0.000 0.776 176 S HN 0.055 nan 8.310 nan 0.000 0.526 177 V N -1.841 118.081 119.914 0.014 0.000 3.302 177 V HA 0.609 4.731 4.120 0.003 0.000 0.316 177 V C 0.199 176.305 176.094 0.021 0.000 1.111 177 V CA -1.415 60.895 62.300 0.015 0.000 1.029 177 V CB 0.872 32.700 31.823 0.007 0.000 1.170 177 V HN 0.260 nan 8.190 nan 0.000 0.452 178 c N 1.748 120.363 118.600 0.024 0.000 2.203 178 c HA 0.654 5.226 4.570 0.003 0.000 0.325 178 c C 0.612 174.710 174.090 0.013 0.000 1.156 178 c CA 0.039 56.383 56.329 0.025 0.000 1.597 178 c CB -1.022 41.511 42.510 0.040 0.000 2.148 178 c HN 0.997 nan 8.230 nan 0.000 0.472 179 T N 5.177 119.730 114.554 -0.001 0.000 2.771 179 T HA 0.421 4.773 4.350 0.003 0.000 0.291 179 T C -0.213 174.444 174.700 -0.071 0.000 0.954 179 T CA -0.188 61.899 62.100 -0.022 0.000 1.045 179 T CB 0.899 69.757 68.868 -0.016 0.000 0.917 179 T HN 0.489 nan 8.240 nan 0.000 0.484 180 V N 3.382 123.250 119.914 -0.077 0.000 2.378 180 V HA 0.668 4.790 4.120 0.003 0.000 0.288 180 V C 0.805 176.786 176.094 -0.188 0.000 1.016 180 V CA -0.843 61.388 62.300 -0.114 0.000 0.840 180 V CB 1.422 33.234 31.823 -0.020 0.000 0.994 180 V HN 1.000 nan 8.190 nan 0.000 0.431 181 G N 2.954 111.468 108.800 -0.477 0.000 2.522 181 G HA2 0.736 4.698 3.960 0.003 0.000 0.304 181 G HA3 0.736 4.698 3.960 0.003 0.000 0.304 181 G C -0.468 174.388 174.900 -0.073 0.000 1.210 181 G CA -0.259 44.545 45.100 -0.494 0.000 0.960 181 G HN 1.069 nan 8.290 nan 0.000 0.497 182 A N -0.200 122.766 122.820 0.244 0.000 2.330 182 A HA 0.797 5.119 4.320 0.003 0.000 0.327 182 A C 0.220 178.011 177.584 0.344 0.000 1.155 182 A CA -0.109 52.117 52.037 0.314 0.000 0.803 182 A CB 1.341 20.527 19.000 0.311 0.000 1.208 182 A HN 1.633 nan 8.150 nan 0.000 0.477 183 S N 0.991 116.857 115.700 0.278 0.000 2.634 183 S HA 0.802 5.274 4.470 0.003 0.000 0.296 183 S C -0.808 173.932 174.600 0.234 0.000 1.104 183 S CA -0.452 57.847 58.200 0.165 0.000 0.920 183 S CB 1.666 64.943 63.200 0.128 0.000 1.111 183 S HN 0.851 nan 8.310 nan 0.000 0.493 184 D N -0.802 119.641 120.400 0.071 0.000 2.592 184 D HA 0.338 4.979 4.640 0.003 0.000 0.259 184 D C 1.136 177.086 176.300 -0.583 0.000 1.144 184 D CA -1.074 52.864 54.000 -0.102 0.000 1.080 184 D CB 0.552 41.291 40.800 -0.101 0.000 1.225 184 D HN 0.678 nan 8.370 nan 0.000 0.619 185 R N -1.141 118.579 120.500 -1.300 0.000 2.280 185 R HA -0.062 4.280 4.340 0.003 0.000 0.207 185 R C 0.338 176.050 176.300 -0.981 0.000 1.043 185 R CA 0.946 56.002 56.100 -1.740 0.000 1.006 185 R CB -0.599 28.518 30.300 -1.972 0.000 0.885 185 R HN 0.385 nan 8.270 nan 0.000 0.467 186 Y N 1.259 121.335 120.300 -0.374 0.000 2.571 186 Y HA 0.219 4.771 4.550 0.003 0.000 0.275 186 Y C -0.301 175.504 175.900 -0.158 0.000 1.179 186 Y CA -0.854 57.117 58.100 -0.215 0.000 1.242 186 Y CB 0.231 38.583 38.460 -0.180 0.000 1.126 186 Y HN 0.065 nan 8.280 nan 0.000 0.524 187 D N 0.543 120.899 120.400 -0.074 0.000 2.837 187 D HA -0.217 4.425 4.640 0.003 0.000 0.230 187 D C -0.252 176.007 176.300 -0.069 0.000 1.152 187 D CA 0.591 54.559 54.000 -0.053 0.000 0.736 187 D CB -0.907 39.869 40.800 -0.039 0.000 1.084 187 D HN 0.423 nan 8.370 nan 0.000 0.429 188 R N 0.304 120.768 120.500 -0.060 0.000 2.428 188 R HA 0.436 4.778 4.340 0.003 0.000 0.294 188 R C 0.761 176.988 176.300 -0.122 0.000 1.000 188 R CA -0.899 55.148 56.100 -0.088 0.000 0.960 188 R CB 1.426 31.691 30.300 -0.058 0.000 1.076 188 R HN 0.036 nan 8.270 nan 0.000 0.475 189 R N 1.563 121.956 120.500 -0.178 0.000 2.494 189 R HA -0.049 4.293 4.340 0.003 0.000 0.291 189 R C -0.532 175.686 176.300 -0.137 0.000 0.953 189 R CA 0.418 56.421 56.100 -0.161 0.000 1.098 189 R CB 0.381 30.597 30.300 -0.140 0.000 0.911 189 R HN 0.595 nan 8.270 nan 0.000 0.407 190 S N 2.345 117.938 115.700 -0.179 0.000 2.563 190 S HA -0.073 4.399 4.470 0.003 0.000 0.284 190 S C 1.521 175.803 174.600 -0.531 0.000 1.331 190 S CA -0.009 57.910 58.200 -0.469 0.000 1.047 190 S CB 1.378 64.036 63.200 -0.903 0.000 0.859 190 S HN 0.832 nan 8.310 nan 0.000 0.514 191 S N 2.019 117.435 115.700 -0.474 0.000 2.399 191 S HA -0.172 4.300 4.470 0.003 0.000 0.231 191 S C 1.381 175.930 174.600 -0.087 0.000 1.022 191 S CA 1.353 59.451 58.200 -0.169 0.000 0.983 191 S CB -0.698 62.492 63.200 -0.016 0.000 0.803 191 S HN 0.823 nan 8.310 nan 0.000 0.480 192 F N 1.474 121.479 119.950 0.092 0.000 2.754 192 F HA 0.504 5.033 4.527 0.003 0.000 0.297 192 F C 0.968 176.823 175.800 0.092 0.000 1.122 192 F CA -0.635 57.413 58.000 0.080 0.000 1.400 192 F CB -0.923 38.110 39.000 0.055 0.000 1.117 192 F HN 0.097 nan 8.300 nan 0.000 0.587 193 S N 1.993 117.646 115.700 -0.079 0.000 2.537 193 S HA 0.083 4.555 4.470 0.003 0.000 0.286 193 S C 0.369 175.080 174.600 0.186 0.000 1.299 193 S CA -0.590 57.687 58.200 0.127 0.000 1.067 193 S CB -0.223 63.053 63.200 0.127 0.000 0.864 193 S HN 0.300 nan 8.310 nan 0.000 0.494 194 N N 2.492 121.247 118.700 0.091 0.000 2.371 194 N HA 0.328 5.070 4.740 0.003 0.000 0.243 194 N C -0.280 175.276 175.510 0.077 0.000 1.287 194 N CA 0.215 53.239 53.050 -0.043 0.000 0.911 194 N CB 0.183 38.573 38.487 -0.163 0.000 1.142 194 N HN 0.734 nan 8.380 nan 0.000 0.451 195 Y N -2.883 117.474 120.300 0.095 0.000 2.965 195 Y HA 0.835 5.386 4.550 0.003 0.000 0.310 195 Y C 0.359 176.317 175.900 0.095 0.000 1.480 195 Y CA -1.023 57.147 58.100 0.118 0.000 1.094 195 Y CB 0.475 39.031 38.460 0.161 0.000 1.377 195 Y HN 0.738 nan 8.280 nan 0.000 0.514 196 G N -0.369 108.649 108.800 0.364 0.000 2.440 196 G HA2 0.161 4.123 3.960 0.003 0.000 0.684 196 G HA3 0.161 4.123 3.960 0.003 0.000 0.684 196 G C 0.278 175.265 174.900 0.145 0.000 1.309 196 G CA -0.172 45.065 45.100 0.227 0.000 0.931 196 G HN 1.517 nan 8.290 nan 0.000 0.612 197 S N -1.260 114.506 115.700 0.111 0.000 2.419 197 S HA -0.108 4.364 4.470 0.003 0.000 0.235 197 S C 2.250 176.884 174.600 0.056 0.000 1.019 197 S CA 2.192 60.436 58.200 0.073 0.000 0.982 197 S CB -0.018 63.218 63.200 0.060 0.000 0.789 197 S HN 1.792 nan 8.310 nan 0.000 0.490 198 V N 0.680 120.626 119.914 0.053 0.000 3.380 198 V HA 0.263 4.385 4.120 0.003 0.000 0.268 198 V C 0.491 176.597 176.094 0.020 0.000 1.168 198 V CA 0.191 62.514 62.300 0.040 0.000 1.156 198 V CB -0.724 31.128 31.823 0.048 0.000 0.785 198 V HN 0.380 nan 8.190 nan 0.000 0.487 199 L N 1.036 122.265 121.223 0.009 0.000 2.490 199 L HA 0.117 4.459 4.340 0.003 0.000 0.274 199 L C 1.336 178.196 176.870 -0.016 0.000 1.201 199 L CA 0.979 55.791 54.840 -0.046 0.000 0.869 199 L CB 0.351 42.346 42.059 -0.106 0.000 1.123 199 L HN 0.221 nan 8.230 nan 0.000 0.484 200 D N 2.039 122.420 120.400 -0.032 0.000 2.379 200 D HA 0.227 4.869 4.640 0.003 0.000 0.218 200 D C 0.034 176.348 176.300 0.024 0.000 1.006 200 D CA 0.681 54.686 54.000 0.008 0.000 0.893 200 D CB 1.034 41.844 40.800 0.017 0.000 1.019 200 D HN 0.276 nan 8.370 nan 0.000 0.503 201 I N -0.777 119.773 120.570 -0.033 0.000 2.947 201 I HA 0.277 4.449 4.170 0.003 0.000 0.301 201 I C -1.918 174.146 176.117 -0.087 0.000 1.453 201 I CA -0.716 60.606 61.300 0.036 0.000 0.984 201 I CB 1.917 39.955 38.000 0.063 0.000 1.333 201 I HN -0.334 nan 8.210 nan 0.000 0.475 202 F N 3.384 123.366 119.950 0.054 0.000 2.492 202 F HA 0.852 5.380 4.527 0.003 0.000 0.327 202 F C 0.801 176.626 175.800 0.041 0.000 1.079 202 F CA -0.226 57.805 58.000 0.051 0.000 0.967 202 F CB 2.186 41.213 39.000 0.045 0.000 1.169 202 F HN 0.493 nan 8.300 nan 0.000 0.472 203 G N 1.368 110.288 108.800 0.199 0.000 2.642 203 G HA2 0.624 4.586 3.960 0.003 0.000 0.293 203 G HA3 0.624 4.586 3.960 0.003 0.000 0.293 203 G C -3.257 171.640 174.900 -0.006 0.000 1.341 203 G CA -2.108 43.025 45.100 0.056 0.000 0.916 203 G HN 0.215 nan 8.290 nan 0.000 0.474 204 P HA 0.218 nan 4.420 nan 0.000 0.263 204 P C 0.622 177.838 177.300 -0.139 0.000 1.195 204 P CA 0.450 63.348 63.100 -0.337 0.000 0.762 204 P CB 1.301 32.261 31.700 -1.232 0.000 0.799 205 G N 1.662 110.579 108.800 0.195 0.000 3.314 205 G HA2 0.047 4.009 3.960 0.003 0.000 0.230 205 G HA3 0.047 4.009 3.960 0.003 0.000 0.230 205 G C -0.140 175.029 174.900 0.449 0.000 1.058 205 G CA 0.120 45.404 45.100 0.306 0.000 0.926 205 G HN 0.417 nan 8.290 nan 0.000 0.564 206 T N 2.160 117.021 114.554 0.513 0.000 2.767 206 T HA 0.437 4.789 4.350 0.003 0.000 0.284 206 T C -0.680 174.326 174.700 0.510 0.000 0.973 206 T CA -0.126 62.258 62.100 0.472 0.000 0.996 206 T CB 1.389 70.446 68.868 0.314 0.000 0.927 206 T HN 0.169 nan 8.240 nan 0.000 0.456 207 D N 2.025 122.638 120.400 0.354 0.000 2.746 207 D HA -0.127 4.515 4.640 0.003 0.000 0.241 207 D C -0.549 175.986 176.300 0.393 0.000 1.140 207 D CA 0.459 54.647 54.000 0.312 0.000 0.707 207 D CB -0.767 40.192 40.800 0.265 0.000 1.034 207 D HN 0.308 nan 8.370 nan 0.000 0.423 208 I N 1.279 122.008 120.570 0.266 0.000 2.307 208 I HA 0.216 4.388 4.170 0.003 0.000 0.289 208 I C 0.762 176.990 176.117 0.185 0.000 1.021 208 I CA -0.927 60.474 61.300 0.168 0.000 1.224 208 I CB 0.912 39.027 38.000 0.193 0.000 1.376 208 I HN 0.077 nan 8.210 nan 0.000 0.470 209 L N 6.523 127.789 121.223 0.072 0.000 2.367 209 L HA 0.500 4.842 4.340 0.003 0.000 0.275 209 L C 0.275 176.961 176.870 -0.307 0.000 1.129 209 L CA 1.064 55.886 54.840 -0.030 0.000 0.839 209 L CB 0.937 43.016 42.059 0.033 0.000 1.133 209 L HN 0.748 nan 8.230 nan 0.000 0.453 210 S N 1.439 116.754 115.700 -0.642 0.000 2.703 210 S HA 0.573 5.045 4.470 0.003 0.000 0.273 210 S C -0.823 173.273 174.600 -0.839 0.000 1.178 210 S CA -0.108 57.492 58.200 -1.000 0.000 0.838 210 S CB 0.740 63.225 63.200 -1.191 0.000 1.178 210 S HN 0.916 nan 8.310 nan 0.000 0.494 211 T N 0.575 114.732 114.554 -0.662 0.000 2.903 211 T HA 0.376 4.728 4.350 0.003 0.000 0.314 211 T C -0.380 174.374 174.700 0.090 0.000 1.078 211 T CA -0.193 61.666 62.100 -0.400 0.000 1.114 211 T CB 0.326 68.783 68.868 -0.686 0.000 0.987 211 T HN 0.542 nan 8.240 nan 0.000 0.548 212 W N 2.389 123.678 121.300 -0.019 0.000 3.062 212 W HA 0.500 5.161 4.660 0.003 0.000 0.336 212 W C -0.387 176.226 176.519 0.158 0.000 1.224 212 W CA -1.662 55.734 57.345 0.086 0.000 1.159 212 W CB 1.646 31.146 29.460 0.066 0.000 1.454 212 W HN 0.920 nan 8.180 nan 0.000 0.569 213 I N 0.644 121.033 120.570 -0.302 0.000 3.194 213 I HA 0.520 4.692 4.170 0.003 0.000 0.283 213 I C 1.186 177.340 176.117 0.062 0.000 1.199 213 I CA 0.831 62.060 61.300 -0.117 0.000 1.328 213 I CB 0.079 37.909 38.000 -0.283 0.000 1.404 213 I HN 0.753 nan 8.210 nan 0.000 0.618 214 G N 1.906 110.721 108.800 0.025 0.000 2.249 214 G HA2 -0.029 3.933 3.960 0.003 0.000 0.273 214 G HA3 -0.029 3.933 3.960 0.003 0.000 0.273 214 G C 0.966 175.840 174.900 -0.044 0.000 1.036 214 G CA 0.439 45.550 45.100 0.018 0.000 0.824 214 G HN 2.250 nan 8.290 nan 0.000 0.504 215 G N -1.961 106.736 108.800 -0.172 0.000 2.198 215 G HA2 -0.010 3.952 3.960 0.003 0.000 0.260 215 G HA3 -0.010 3.952 3.960 0.003 0.000 0.260 215 G C 0.537 175.269 174.900 -0.281 0.000 1.025 215 G CA 1.261 46.041 45.100 -0.534 0.000 0.769 215 G HN 1.789 nan 8.290 nan 0.000 0.507 216 S N -1.293 114.456 115.700 0.082 0.000 2.776 216 S HA 0.934 5.406 4.470 0.003 0.000 0.306 216 S C 0.402 175.171 174.600 0.282 0.000 1.114 216 S CA 0.590 58.904 58.200 0.189 0.000 0.973 216 S CB 1.545 64.868 63.200 0.206 0.000 1.250 216 S HN 1.363 nan 8.310 nan 0.000 0.549 217 T N -0.399 114.233 114.554 0.130 0.000 2.900 217 T HA 0.809 5.160 4.350 0.003 0.000 0.303 217 T C -1.073 173.594 174.700 -0.055 0.000 1.142 217 T CA -1.020 61.068 62.100 -0.020 0.000 1.007 217 T CB 1.594 70.354 68.868 -0.180 0.000 1.156 217 T HN 0.929 nan 8.240 nan 0.000 0.490 218 R N -0.403 120.044 120.500 -0.088 0.000 2.716 218 R HA 0.744 5.086 4.340 0.003 0.000 0.271 218 R C -1.542 174.738 176.300 -0.034 0.000 1.028 218 R CA -0.959 55.049 56.100 -0.153 0.000 0.883 218 R CB 1.364 31.411 30.300 -0.423 0.000 1.250 218 R HN 0.572 nan 8.270 nan 0.000 0.465 219 S N 1.341 117.005 115.700 -0.061 0.000 2.429 219 S HA 0.635 5.107 4.470 0.003 0.000 0.302 219 S C -0.011 174.546 174.600 -0.071 0.000 1.115 219 S CA -0.764 57.451 58.200 0.025 0.000 1.095 219 S CB 0.019 63.247 63.200 0.047 0.000 0.987 219 S HN 0.491 nan 8.310 nan 0.000 0.474 220 I N 1.201 121.717 120.570 -0.090 0.000 3.343 220 I HA 0.796 4.968 4.170 0.003 0.000 0.315 220 I C -0.714 175.377 176.117 -0.043 0.000 1.153 220 I CA -0.973 60.227 61.300 -0.167 0.000 0.952 220 I CB 2.099 39.879 38.000 -0.366 0.000 1.287 220 I HN 0.387 nan 8.210 nan 0.000 0.472 221 S N -0.081 115.584 115.700 -0.059 0.000 2.536 221 S HA 0.965 5.437 4.470 0.003 0.000 0.287 221 S C -0.350 174.129 174.600 -0.202 0.000 1.101 221 S CA -0.350 57.859 58.200 0.016 0.000 0.950 221 S CB 1.706 64.976 63.200 0.117 0.000 1.056 221 S HN 1.313 nan 8.310 nan 0.000 0.481 222 G N 0.369 109.119 108.800 -0.084 0.000 2.328 222 G HA2 0.327 4.289 3.960 0.003 0.000 0.299 222 G HA3 0.327 4.289 3.960 0.003 0.000 0.299 222 G C 0.330 175.363 174.900 0.221 0.000 1.435 222 G CA -0.020 44.937 45.100 -0.237 0.000 0.865 222 G HN 0.706 nan 8.290 nan 0.000 0.601 223 T N -1.825 112.887 114.554 0.263 0.000 3.007 223 T HA -0.022 4.330 4.350 0.003 0.000 0.270 223 T C 2.288 177.073 174.700 0.141 0.000 1.107 223 T CA 2.185 64.419 62.100 0.224 0.000 1.118 223 T CB -0.108 68.858 68.868 0.164 0.000 0.889 223 T HN 0.447 nan 8.240 nan 0.000 0.506 224 S N 1.241 117.013 115.700 0.120 0.000 2.400 224 S HA -0.019 4.453 4.470 0.003 0.000 0.232 224 S C 1.766 176.413 174.600 0.079 0.000 1.025 224 S CA 1.419 59.688 58.200 0.116 0.000 0.993 224 S CB -0.389 62.940 63.200 0.215 0.000 0.808 224 S HN 0.406 nan 8.310 nan 0.000 0.478 225 M N 0.522 120.193 119.600 0.118 0.000 2.394 225 M HA 0.275 4.757 4.480 0.003 0.000 0.266 225 M C 2.144 178.588 176.300 0.240 0.000 1.098 225 M CA 0.745 56.145 55.300 0.167 0.000 1.149 225 M CB -0.646 32.073 32.600 0.198 0.000 1.369 225 M HN 0.269 nan 8.290 nan 0.000 0.450 226 A N -0.597 122.348 122.820 0.208 0.000 1.898 226 A HA -0.118 4.204 4.320 0.003 0.000 0.216 226 A C 2.255 179.941 177.584 0.170 0.000 1.181 226 A CA 2.123 54.273 52.037 0.188 0.000 0.620 226 A CB -1.211 17.876 19.000 0.145 0.000 0.819 226 A HN 0.428 nan 8.150 nan 0.000 0.442 227 T N 0.875 115.500 114.554 0.118 0.000 2.635 227 T HA -0.103 4.249 4.350 0.003 0.000 0.267 227 T C -0.266 174.477 174.700 0.071 0.000 1.040 227 T CA 1.893 64.042 62.100 0.082 0.000 1.156 227 T CB -1.124 67.785 68.868 0.068 0.000 0.863 227 T HN 0.500 nan 8.240 nan 0.000 0.430 228 P HA -0.044 nan 4.420 nan 0.000 0.223 228 P C 0.753 178.016 177.300 -0.061 0.000 1.151 228 P CA 1.243 64.331 63.100 -0.021 0.000 0.787 228 P CB -0.151 31.506 31.700 -0.072 0.000 0.788 229 H N -0.345 118.696 119.070 -0.048 0.000 2.352 229 H HA -0.086 4.472 4.556 0.003 0.000 0.299 229 H C 2.005 177.314 175.328 -0.032 0.000 1.097 229 H CA 1.584 57.586 56.048 -0.077 0.000 1.311 229 H CB -0.829 28.874 29.762 -0.099 0.000 1.377 229 H HN -0.112 nan 8.280 nan 0.000 0.504 230 V N 0.396 120.390 119.914 0.133 0.000 2.379 230 V HA -0.216 3.906 4.120 0.003 0.000 0.245 230 V C 2.546 178.689 176.094 0.082 0.000 1.044 230 V CA 1.401 63.763 62.300 0.102 0.000 1.036 230 V CB -0.942 30.935 31.823 0.090 0.000 0.664 230 V HN 0.576 nan 8.190 nan 0.000 0.453 231 A N 0.824 123.681 122.820 0.061 0.000 1.865 231 A HA -0.162 4.160 4.320 0.003 0.000 0.217 231 A C 2.446 180.057 177.584 0.044 0.000 1.191 231 A CA 2.211 54.280 52.037 0.052 0.000 0.623 231 A CB -1.392 17.632 19.000 0.040 0.000 0.826 231 A HN 0.520 nan 8.150 nan 0.000 0.444 232 G N -0.340 108.467 108.800 0.011 0.000 2.440 232 G HA2 -0.175 3.787 3.960 0.003 0.000 0.218 232 G HA3 -0.175 3.787 3.960 0.003 0.000 0.218 232 G C 1.495 176.434 174.900 0.065 0.000 1.154 232 G CA 1.285 46.387 45.100 0.004 0.000 0.767 232 G HN 0.539 nan 8.290 nan 0.000 0.552 233 L N 1.481 122.749 121.223 0.074 0.000 2.046 233 L HA 0.125 4.467 4.340 0.003 0.000 0.208 233 L C 3.055 180.050 176.870 0.209 0.000 1.077 233 L CA 2.163 57.086 54.840 0.138 0.000 0.747 233 L CB -0.888 41.244 42.059 0.123 0.000 0.896 233 L HN 0.246 nan 8.230 nan 0.000 0.432 234 A N -0.265 122.644 122.820 0.147 0.000 1.873 234 A HA -0.192 4.130 4.320 0.003 0.000 0.218 234 A C 2.485 180.133 177.584 0.107 0.000 1.193 234 A CA 2.365 54.478 52.037 0.127 0.000 0.629 234 A CB -1.363 17.695 19.000 0.097 0.000 0.826 234 A HN 0.617 nan 8.150 nan 0.000 0.447 235 A N -1.426 121.454 122.820 0.100 0.000 1.877 235 A HA -0.141 4.181 4.320 0.003 0.000 0.216 235 A C 2.155 179.791 177.584 0.086 0.000 1.186 235 A CA 1.793 53.874 52.037 0.074 0.000 0.620 235 A CB -1.016 18.017 19.000 0.055 0.000 0.822 235 A HN 0.857 nan 8.150 nan 0.000 0.443 236 Y N 0.589 120.893 120.300 0.007 0.000 2.069 236 Y HA -0.254 4.298 4.550 0.002 0.000 0.278 236 Y C 1.922 177.832 175.900 0.016 0.000 1.175 236 Y CA 2.265 60.372 58.100 0.013 0.000 1.134 236 Y CB -0.344 38.133 38.460 0.028 0.000 0.965 236 Y HN 0.217 nan 8.280 nan 0.000 0.498 237 L N -0.576 120.687 121.223 0.068 0.000 2.156 237 L HA -0.200 4.142 4.340 0.003 0.000 0.208 237 L C 2.516 179.299 176.870 -0.145 0.000 1.095 237 L CA 1.257 56.055 54.840 -0.070 0.000 0.770 237 L CB -0.456 41.648 42.059 0.074 0.000 0.914 237 L HN 0.341 nan 8.230 nan 0.000 0.439 238 M N -0.901 118.649 119.600 -0.082 0.000 2.117 238 M HA -0.187 4.295 4.480 0.003 0.000 0.262 238 M C 2.269 178.511 176.300 -0.097 0.000 1.065 238 M CA 1.851 57.100 55.300 -0.084 0.000 1.114 238 M CB -0.617 31.963 32.600 -0.033 0.000 1.361 238 M HN 0.146 nan 8.290 nan 0.000 0.408 239 T N 0.927 115.417 114.554 -0.106 0.000 2.788 239 T HA -0.064 4.288 4.350 0.003 0.000 0.268 239 T C 1.673 176.284 174.700 -0.149 0.000 1.044 239 T CA 1.007 63.040 62.100 -0.111 0.000 1.139 239 T CB -0.238 68.567 68.868 -0.105 0.000 0.867 239 T HN 0.330 nan 8.240 nan 0.000 0.454 240 L N 0.255 121.341 121.223 -0.229 0.000 2.551 240 L HA 0.111 4.453 4.340 0.003 0.000 0.228 240 L C 2.016 178.802 176.870 -0.141 0.000 1.153 240 L CA 0.646 55.362 54.840 -0.207 0.000 0.851 240 L CB -0.492 41.395 42.059 -0.286 0.000 0.959 240 L HN 0.537 nan 8.230 nan 0.000 0.451 241 G N -0.718 108.001 108.800 -0.134 0.000 2.176 241 G HA2 -0.268 3.694 3.960 0.003 0.000 0.253 241 G HA3 -0.268 3.694 3.960 0.003 0.000 0.253 241 G C 1.086 175.900 174.900 -0.144 0.000 0.979 241 G CA 0.266 45.299 45.100 -0.112 0.000 0.641 241 G HN 0.172 nan 8.290 nan 0.000 0.530 242 K N -0.321 119.952 120.400 -0.211 0.000 2.228 242 K HA 0.161 4.483 4.320 0.003 0.000 0.202 242 K C 1.226 177.526 176.600 -0.500 0.000 1.051 242 K CA 1.458 57.551 56.287 -0.324 0.000 0.960 242 K CB 0.155 32.427 32.500 -0.380 0.000 0.743 242 K HN 0.550 nan 8.250 nan 0.000 0.458 243 T N -0.811 113.508 114.554 -0.392 0.000 2.665 243 T HA 0.287 4.639 4.350 0.003 0.000 0.303 243 T C -1.450 173.156 174.700 -0.155 0.000 1.334 243 T CA -0.519 61.383 62.100 -0.330 0.000 1.011 243 T CB 1.513 70.089 68.868 -0.486 0.000 1.573 243 T HN 0.205 nan 8.240 nan 0.000 0.492 244 T N -0.946 113.556 114.554 -0.087 0.000 2.887 244 T HA 0.752 5.104 4.350 0.003 0.000 0.292 244 T C 1.476 176.170 174.700 -0.010 0.000 1.087 244 T CA -0.000 62.075 62.100 -0.040 0.000 1.009 244 T CB 1.173 70.026 68.868 -0.026 0.000 1.203 244 T HN 0.837 nan 8.240 nan 0.000 0.518 245 A N 0.784 123.605 122.820 0.001 0.000 1.940 245 A HA 0.194 4.516 4.320 0.003 0.000 0.219 245 A C 2.495 180.092 177.584 0.020 0.000 1.176 245 A CA 2.071 54.118 52.037 0.017 0.000 0.631 245 A CB -1.480 17.531 19.000 0.018 0.000 0.814 245 A HN 1.360 nan 8.150 nan 0.000 0.446 246 A N -0.397 122.432 122.820 0.014 0.000 2.014 246 A HA 0.070 4.392 4.320 0.003 0.000 0.218 246 A C 2.162 179.764 177.584 0.030 0.000 1.163 246 A CA 1.951 53.998 52.037 0.018 0.000 0.652 246 A CB -0.419 18.588 19.000 0.011 0.000 0.808 246 A HN 1.015 nan 8.150 nan 0.000 0.449 247 S N -2.063 113.657 115.700 0.034 0.000 2.603 247 S HA 0.516 4.987 4.470 0.003 0.000 0.232 247 S C 1.642 176.298 174.600 0.093 0.000 1.016 247 S CA 0.592 58.826 58.200 0.057 0.000 0.976 247 S CB 0.172 63.401 63.200 0.048 0.000 0.921 247 S HN 0.646 nan 8.310 nan 0.000 0.516 248 A N 1.141 124.007 122.820 0.078 0.000 1.930 248 A HA -0.050 4.272 4.320 0.003 0.000 0.217 248 A C 2.355 180.038 177.584 0.164 0.000 1.175 248 A CA 1.333 53.441 52.037 0.119 0.000 0.627 248 A CB -1.464 17.582 19.000 0.077 0.000 0.815 248 A HN 0.678 nan 8.150 nan 0.000 0.443 249 c N -0.745 117.923 118.600 0.114 0.000 2.413 249 c HA -0.108 4.464 4.570 0.003 0.000 0.276 249 c C 2.788 176.944 174.090 0.111 0.000 1.236 249 c CA 1.571 57.962 56.329 0.103 0.000 1.735 249 c CB -1.266 41.287 42.510 0.070 0.000 2.031 249 c HN 0.677 nan 8.230 nan 0.000 0.474 250 R N -1.552 119.015 120.500 0.110 0.000 2.081 250 R HA -0.162 4.180 4.340 0.003 0.000 0.235 250 R C 2.255 178.632 176.300 0.127 0.000 1.131 250 R CA 2.242 58.403 56.100 0.102 0.000 0.960 250 R CB -0.692 29.663 30.300 0.093 0.000 0.856 250 R HN 0.778 nan 8.270 nan 0.000 0.436 251 Y N 0.813 121.143 120.300 0.050 0.000 2.181 251 Y HA -0.182 4.370 4.550 0.002 0.000 0.288 251 Y C 1.860 177.803 175.900 0.072 0.000 1.146 251 Y CA 1.704 59.837 58.100 0.056 0.000 1.164 251 Y CB -0.136 38.355 38.460 0.052 0.000 0.982 251 Y HN 0.013 nan 8.280 nan 0.000 0.515 252 I N -0.022 120.659 120.570 0.185 0.000 2.226 252 I HA -0.355 3.817 4.170 0.003 0.000 0.245 252 I C 2.673 178.813 176.117 0.039 0.000 1.100 252 I CA 1.249 62.612 61.300 0.106 0.000 1.374 252 I CB -0.774 37.323 38.000 0.161 0.000 1.057 252 I HN 0.343 nan 8.210 nan 0.000 0.413 253 A N 0.500 123.349 122.820 0.050 0.000 1.908 253 A HA -0.269 4.053 4.320 0.003 0.000 0.218 253 A C 1.945 179.529 177.584 0.000 0.000 1.181 253 A CA 2.232 54.293 52.037 0.040 0.000 0.627 253 A CB -0.660 18.369 19.000 0.048 0.000 0.818 253 A HN 0.345 nan 8.150 nan 0.000 0.445 254 D N -0.549 119.822 120.400 -0.049 0.000 2.123 254 D HA -0.108 4.534 4.640 0.003 0.000 0.196 254 D C 2.021 178.253 176.300 -0.113 0.000 0.992 254 D CA 2.070 56.019 54.000 -0.085 0.000 0.833 254 D CB -0.381 40.347 40.800 -0.120 0.000 0.954 254 D HN 0.627 nan 8.370 nan 0.000 0.455 255 T N -2.396 112.045 114.554 -0.188 0.000 3.105 255 T HA 0.533 4.885 4.350 0.003 0.000 0.253 255 T C 0.757 175.511 174.700 0.091 0.000 1.047 255 T CA -0.139 61.889 62.100 -0.120 0.000 0.944 255 T CB 0.165 68.826 68.868 -0.344 0.000 1.016 255 T HN 0.091 nan 8.240 nan 0.000 0.544 256 A N 2.200 125.071 122.820 0.085 0.000 2.448 256 A HA 0.371 4.693 4.320 0.003 0.000 0.239 256 A C 0.439 178.095 177.584 0.121 0.000 1.080 256 A CA -0.558 51.568 52.037 0.149 0.000 0.779 256 A CB -0.011 19.052 19.000 0.105 0.000 1.026 256 A HN 0.466 nan 8.150 nan 0.000 0.499 257 N N 1.065 119.799 118.700 0.058 0.000 2.475 257 N HA 0.173 4.915 4.740 0.003 0.000 0.267 257 N C -0.639 174.863 175.510 -0.013 0.000 1.169 257 N CA 0.502 53.514 53.050 -0.063 0.000 0.947 257 N CB 0.659 39.049 38.487 -0.160 0.000 1.061 257 N HN 0.466 nan 8.380 nan 0.000 0.466 258 K N 0.128 120.514 120.400 -0.023 0.000 2.292 258 K HA 0.459 4.781 4.320 0.003 0.000 0.257 258 K C 0.735 177.319 176.600 -0.026 0.000 0.940 258 K CA -0.758 55.522 56.287 -0.010 0.000 0.811 258 K CB 1.754 34.253 32.500 -0.002 0.000 1.120 258 K HN 0.615 nan 8.250 nan 0.000 0.428 259 G N 2.071 110.854 108.800 -0.029 0.000 2.148 259 G HA2 -0.246 3.716 3.960 0.003 0.000 0.254 259 G HA3 -0.246 3.716 3.960 0.003 0.000 0.254 259 G C 0.153 175.024 174.900 -0.049 0.000 0.981 259 G CA 0.357 45.434 45.100 -0.038 0.000 0.670 259 G HN 0.742 nan 8.290 nan 0.000 0.528 260 D N -0.236 120.129 120.400 -0.058 0.000 2.367 260 D HA 0.181 4.823 4.640 0.003 0.000 0.207 260 D C 1.484 177.737 176.300 -0.078 0.000 1.034 260 D CA 0.214 54.177 54.000 -0.061 0.000 0.861 260 D CB 0.361 41.125 40.800 -0.060 0.000 0.943 260 D HN 0.475 nan 8.370 nan 0.000 0.515 261 L N 1.157 122.311 121.223 -0.114 0.000 2.334 261 L HA 0.255 4.597 4.340 0.003 0.000 0.277 261 L C 0.790 177.572 176.870 -0.147 0.000 1.075 261 L CA -0.545 54.197 54.840 -0.163 0.000 0.804 261 L CB 1.497 43.371 42.059 -0.308 0.000 1.174 261 L HN -0.148 nan 8.230 nan 0.000 0.438 262 S N 0.952 116.572 115.700 -0.132 0.000 2.654 262 S HA 0.259 4.731 4.470 0.003 0.000 0.283 262 S C 0.374 174.896 174.600 -0.130 0.000 1.180 262 S CA -0.708 57.427 58.200 -0.108 0.000 1.021 262 S CB 1.400 64.552 63.200 -0.079 0.000 1.018 262 S HN 0.869 nan 8.310 nan 0.000 0.532 263 N N -0.162 118.477 118.700 -0.102 0.000 2.735 263 N HA -0.127 4.615 4.740 0.003 0.000 0.248 263 N C -0.971 174.467 175.510 -0.119 0.000 1.083 263 N CA 0.107 53.098 53.050 -0.098 0.000 0.703 263 N CB -0.847 37.586 38.487 -0.091 0.000 1.005 263 N HN 0.606 nan 8.380 nan 0.000 0.550 264 I N 1.930 122.427 120.570 -0.123 0.000 2.337 264 I HA 0.288 4.460 4.170 0.003 0.000 0.291 264 I C -1.641 174.442 176.117 -0.057 0.000 1.046 264 I CA -1.628 59.609 61.300 -0.105 0.000 1.324 264 I CB 0.192 38.110 38.000 -0.138 0.000 1.409 264 I HN 0.046 nan 8.210 nan 0.000 0.494 265 P HA 0.105 nan 4.420 nan 0.000 0.272 265 P C -0.242 177.089 177.300 0.052 0.000 1.223 265 P CA -0.390 62.668 63.100 -0.070 0.000 0.784 265 P CB 0.410 31.942 31.700 -0.280 0.000 0.923 266 F N 1.777 121.702 119.950 -0.042 0.000 2.623 266 F HA 0.243 4.772 4.527 0.003 0.000 0.383 266 F C 1.629 177.445 175.800 0.026 0.000 1.077 266 F CA 2.213 60.209 58.000 -0.006 0.000 1.268 266 F CB -0.214 38.781 39.000 -0.010 0.000 1.053 266 F HN 0.676 nan 8.300 nan 0.000 0.571 267 G N 2.825 111.426 108.800 -0.333 0.000 2.213 267 G HA2 -0.239 3.723 3.960 0.003 0.000 0.236 267 G HA3 -0.239 3.723 3.960 0.003 0.000 0.236 267 G C 0.284 175.172 174.900 -0.019 0.000 0.991 267 G CA 0.095 45.113 45.100 -0.137 0.000 0.629 267 G HN 0.825 nan 8.290 nan 0.000 0.517 268 T N 1.666 116.235 114.554 0.024 0.000 2.875 268 T HA 0.574 4.926 4.350 0.003 0.000 0.284 268 T C 0.805 175.563 174.700 0.097 0.000 0.995 268 T CA 0.119 62.289 62.100 0.117 0.000 1.060 268 T CB 2.101 71.101 68.868 0.221 0.000 0.967 268 T HN 1.328 nan 8.240 nan 0.000 0.476 269 V N 2.001 122.001 119.914 0.142 0.000 2.763 269 V HA 0.291 4.413 4.120 0.003 0.000 0.306 269 V C 0.606 176.808 176.094 0.179 0.000 1.059 269 V CA -0.609 61.770 62.300 0.132 0.000 1.138 269 V CB 0.304 32.211 31.823 0.139 0.000 0.940 269 V HN 0.803 nan 8.190 nan 0.000 0.489 270 N N 4.283 123.025 118.700 0.071 0.000 3.044 270 N HA 0.459 5.201 4.740 0.003 0.000 0.254 270 N C -1.185 174.348 175.510 0.037 0.000 1.253 270 N CA -0.234 52.820 53.050 0.005 0.000 0.944 270 N CB 0.021 38.481 38.487 -0.045 0.000 1.217 270 N HN 0.814 nan 8.380 nan 0.000 0.498 271 L N 1.933 123.230 121.223 0.123 0.000 2.438 271 L HA 0.499 4.841 4.340 0.003 0.000 0.270 271 L C -1.021 175.968 176.870 0.198 0.000 0.972 271 L CA -0.974 53.946 54.840 0.133 0.000 0.831 271 L CB 2.361 44.501 42.059 0.136 0.000 1.273 271 L HN 0.064 nan 8.230 nan 0.000 0.405 272 L N 3.208 124.511 121.223 0.133 0.000 2.325 272 L HA 0.775 5.117 4.340 0.003 0.000 0.281 272 L C 0.292 177.257 176.870 0.158 0.000 1.004 272 L CA -0.220 54.708 54.840 0.146 0.000 0.823 272 L CB 1.587 43.691 42.059 0.076 0.000 1.236 272 L HN 0.703 nan 8.230 nan 0.000 0.415 273 A N 4.406 127.326 122.820 0.166 0.000 2.565 273 A HA 0.304 4.626 4.320 0.003 0.000 0.237 273 A C -1.190 176.543 177.584 0.248 0.000 1.053 273 A CA 0.524 52.667 52.037 0.176 0.000 0.755 273 A CB -0.326 18.756 19.000 0.137 0.000 0.980 273 A HN 0.794 nan 8.150 nan 0.000 0.506 274 Y N 2.607 122.961 120.300 0.091 0.000 2.399 274 Y HA 0.350 4.900 4.550 0.001 0.000 0.327 274 Y C 0.248 176.236 175.900 0.147 0.000 1.111 274 Y CA -1.499 56.665 58.100 0.107 0.000 1.047 274 Y CB 1.251 39.764 38.460 0.088 0.000 1.259 274 Y HN 0.716 nan 8.280 nan 0.000 0.434 275 N N 1.559 120.109 118.700 -0.250 0.000 2.398 275 N HA -0.086 4.656 4.740 0.003 0.000 0.188 275 N C 0.234 175.585 175.510 -0.265 0.000 1.122 275 N CA 0.896 53.882 53.050 -0.107 0.000 0.866 275 N CB -0.299 38.184 38.487 -0.006 0.000 0.970 275 N HN 0.581 nan 8.380 nan 0.000 0.462 276 N N -1.000 117.060 118.700 -1.066 0.000 2.708 276 N HA -0.287 4.455 4.740 0.003 0.000 0.249 276 N C -0.864 174.574 175.510 -0.119 0.000 1.097 276 N CA 0.741 53.381 53.050 -0.683 0.000 0.710 276 N CB -2.519 35.823 38.487 -0.243 0.000 1.032 276 N HN 0.623 nan 8.380 nan 0.000 0.551 277 Y N 0.352 120.577 120.300 -0.125 0.000 2.377 277 Y HA 0.459 5.010 4.550 0.001 0.000 0.330 277 Y C 0.281 176.200 175.900 0.031 0.000 1.108 277 Y CA 0.663 58.786 58.100 0.039 0.000 1.308 277 Y CB 0.699 39.231 38.460 0.119 0.000 1.216 277 Y HN 0.556 nan 8.280 nan 0.000 0.518 278 Q N 5.209 124.593 119.800 -0.693 0.000 2.357 278 Q HA 0.798 5.140 4.340 0.003 0.000 0.266 278 Q C -0.485 174.939 176.000 -0.961 0.000 1.021 278 Q CA -0.425 55.003 55.803 -0.624 0.000 0.784 278 Q CB 0.945 29.515 28.738 -0.279 0.000 1.243 278 Q HN 1.137 nan 8.270 nan 0.000 0.465 279 A N 0.000 122.317 122.820 -0.839 0.000 2.254 279 A HA 0.000 4.322 4.320 0.003 0.000 0.244 279 A CA 0.000 51.733 52.037 -0.506 0.000 0.836 279 A CB 0.000 19.002 19.000 0.003 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486