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 1p74_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDLYAVWGNP IAQSKSPLIQ NKLAAQTHQT MEYIAKLGDL DAFEQQLLAF DATA SEQUENCE FEEGAKGCNI TSPFKERAYQ LADEYSQRAK LAEACNTLKK LDDGKLYADN DATA SEQUENCE TDGIGLVTDL QRLNWLRPNQ HVLILGAGGA TKGVLLPLLQ AQQNIVLANR DATA SEQUENCE TFSKTKELAE RFQPYGNIQA VSMDSIPLQT YDLVINATSA GXXXXXASVD DATA SEQUENCE AEILKLGSAF YDMQYAKGTD TPFIALCKSL GLTNVSDGFG MLVAQAAHSF DATA SEQUENCE HLWRGVMPDF VSVYEQLKKA ML 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.266 176.300 -0.057 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 D N 2.959 123.326 120.400 -0.056 0.000 2.458 2 D HA 0.297 4.937 4.640 -0.000 0.000 0.243 2 D C -0.307 175.831 176.300 -0.271 0.000 1.146 2 D CA 0.033 53.921 54.000 -0.187 0.000 0.877 2 D CB 1.236 41.954 40.800 -0.137 0.000 1.176 2 D HN 0.366 nan 8.370 nan 0.000 0.461 3 L N 3.922 124.868 121.223 -0.462 0.000 2.295 3 L HA 0.400 4.740 4.340 -0.000 0.000 0.285 3 L C -1.503 174.951 176.870 -0.693 0.000 1.035 3 L CA -0.338 54.254 54.840 -0.413 0.000 0.806 3 L CB 0.535 42.385 42.059 -0.349 0.000 1.214 3 L HN 0.246 nan 8.230 nan 0.000 0.426 4 Y N 3.446 123.591 120.300 -0.258 0.000 2.605 4 Y HA 0.888 5.438 4.550 -0.000 0.000 0.343 4 Y C 0.038 175.584 175.900 -0.590 0.000 1.036 4 Y CA -0.375 57.475 58.100 -0.416 0.000 1.065 4 Y CB 2.140 40.275 38.460 -0.542 0.000 1.288 4 Y HN 0.820 nan 8.280 nan 0.000 0.481 5 A N 0.356 122.857 122.820 -0.531 0.000 2.599 5 A HA 0.712 5.032 4.320 -0.000 0.000 0.290 5 A C -2.154 175.075 177.584 -0.592 0.000 1.101 5 A CA -0.723 50.821 52.037 -0.822 0.000 0.674 5 A CB 1.460 20.067 19.000 -0.656 0.000 1.277 5 A HN 0.667 nan 8.150 nan 0.000 0.419 6 V N 0.225 119.903 119.914 -0.393 0.000 2.417 6 V HA 0.704 4.824 4.120 -0.000 0.000 0.291 6 V C -1.705 174.327 176.094 -0.104 0.000 1.024 6 V CA -0.532 61.795 62.300 0.045 0.000 0.861 6 V CB 0.963 32.965 31.823 0.299 0.000 0.985 6 V HN 0.745 nan 8.190 nan 0.000 0.436 7 W N 5.050 126.393 121.300 0.071 0.000 2.376 7 W HA 0.813 5.473 4.660 -0.000 0.000 0.312 7 W C 0.478 177.121 176.519 0.206 0.000 1.060 7 W CA 0.093 57.489 57.345 0.085 0.000 1.221 7 W CB 2.037 31.558 29.460 0.101 0.000 1.281 7 W HN 0.953 nan 8.180 nan 0.000 0.456 8 G N 2.178 111.245 108.800 0.445 0.000 2.645 8 G HA2 0.448 4.408 3.960 -0.000 0.000 0.292 8 G HA3 0.448 4.408 3.960 -0.000 0.000 0.292 8 G C -1.846 173.243 174.900 0.314 0.000 1.415 8 G CA -0.785 44.517 45.100 0.338 0.000 0.785 8 G HN 0.231 nan 8.290 nan 0.000 0.483 9 N N 0.674 119.409 118.700 0.058 0.000 2.976 9 N HA 0.302 5.042 4.740 -0.000 0.000 0.249 9 N C -2.998 172.470 175.510 -0.070 0.000 1.258 9 N CA -0.742 52.331 53.050 0.038 0.000 0.864 9 N CB 2.445 40.995 38.487 0.105 0.000 1.551 9 N HN 0.390 nan 8.380 nan 0.000 0.607 10 P HA 0.338 nan 4.420 nan 0.000 0.276 10 P C 0.340 177.662 177.300 0.037 0.000 1.261 10 P CA -0.411 62.701 63.100 0.020 0.000 0.800 10 P CB 1.610 33.317 31.700 0.011 0.000 1.066 11 I N -0.894 119.706 120.570 0.049 0.000 4.730 11 I HA 0.220 4.390 4.170 -0.000 0.000 0.332 11 I C 1.857 178.003 176.117 0.049 0.000 1.299 11 I CA 0.250 61.584 61.300 0.057 0.000 1.294 11 I CB -0.606 37.429 38.000 0.059 0.000 1.317 11 I HN 0.342 nan 8.210 nan 0.000 0.457 12 A N 0.893 123.736 122.820 0.038 0.000 2.178 12 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 12 A C 1.930 179.539 177.584 0.043 0.000 1.157 12 A CA 1.719 53.777 52.037 0.035 0.000 0.689 12 A CB -0.532 18.484 19.000 0.027 0.000 0.787 12 A HN 0.601 nan 8.150 nan 0.000 0.465 13 Q N -0.060 119.768 119.800 0.046 0.000 2.392 13 Q HA 0.126 4.466 4.340 -0.000 0.000 0.203 13 Q C 0.576 176.622 176.000 0.077 0.000 0.917 13 Q CA 0.783 56.618 55.803 0.052 0.000 0.939 13 Q CB -0.970 27.791 28.738 0.038 0.000 1.063 13 Q HN 0.364 nan 8.270 nan 0.000 0.516 14 S N 1.158 116.910 115.700 0.085 0.000 2.549 14 S HA 0.108 4.578 4.470 -0.000 0.000 0.283 14 S C 0.686 175.355 174.600 0.115 0.000 1.320 14 S CA -0.294 57.972 58.200 0.110 0.000 1.058 14 S CB 0.515 63.790 63.200 0.126 0.000 0.882 14 S HN 0.294 nan 8.310 nan 0.000 0.498 15 K N 3.198 123.673 120.400 0.125 0.000 2.358 15 K HA 0.120 4.440 4.320 -0.000 0.000 0.197 15 K C 1.846 178.483 176.600 0.062 0.000 1.025 15 K CA 0.039 56.393 56.287 0.112 0.000 1.104 15 K CB 0.045 32.642 32.500 0.162 0.000 0.855 15 K HN 0.485 nan 8.250 nan 0.000 0.531 16 S N 2.415 118.157 115.700 0.070 0.000 2.359 16 S HA -0.106 4.364 4.470 -0.000 0.000 0.223 16 S C -0.942 173.535 174.600 -0.204 0.000 1.039 16 S CA 1.480 59.666 58.200 -0.024 0.000 1.042 16 S CB -0.938 62.349 63.200 0.145 0.000 0.915 16 S HN 0.176 nan 8.310 nan 0.000 0.439 17 P HA -0.083 nan 4.420 nan 0.000 0.216 17 P C 1.500 178.788 177.300 -0.019 0.000 1.150 17 P CA 0.776 63.916 63.100 0.067 0.000 0.843 17 P CB -0.012 31.825 31.700 0.228 0.000 0.787 18 L N -1.379 119.846 121.223 0.004 0.000 2.056 18 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 18 L C 2.274 179.124 176.870 -0.032 0.000 1.078 18 L CA 1.601 56.446 54.840 0.008 0.000 0.749 18 L CB -0.760 41.323 42.059 0.041 0.000 0.901 18 L HN -0.128 nan 8.230 nan 0.000 0.433 19 I N -1.475 119.054 120.570 -0.068 0.000 2.286 19 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 19 I C 2.393 178.423 176.117 -0.144 0.000 1.104 19 I CA 0.679 61.922 61.300 -0.095 0.000 1.397 19 I CB -0.326 37.613 38.000 -0.101 0.000 1.072 19 I HN 0.304 nan 8.210 nan 0.000 0.417 20 Q N 0.681 120.343 119.800 -0.230 0.000 2.084 20 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 20 Q C 1.960 177.930 176.000 -0.050 0.000 0.978 20 Q CA 1.281 56.966 55.803 -0.197 0.000 0.844 20 Q CB -0.560 27.835 28.738 -0.571 0.000 0.898 20 Q HN 0.546 nan 8.270 nan 0.000 0.426 21 N N 0.960 119.641 118.700 -0.032 0.000 2.223 21 N HA -0.121 4.619 4.740 -0.000 0.000 0.185 21 N C 1.608 177.119 175.510 0.002 0.000 1.016 21 N CA 0.926 54.003 53.050 0.044 0.000 0.863 21 N CB -0.046 38.481 38.487 0.067 0.000 0.983 21 N HN 0.295 nan 8.380 nan 0.000 0.429 22 K N 0.793 121.165 120.400 -0.046 0.000 2.057 22 K HA 0.037 4.357 4.320 -0.000 0.000 0.206 22 K C 2.141 178.655 176.600 -0.144 0.000 1.050 22 K CA 0.589 56.832 56.287 -0.073 0.000 0.935 22 K CB -0.111 32.347 32.500 -0.069 0.000 0.715 22 K HN 0.129 nan 8.250 nan 0.000 0.439 23 L N 0.482 121.566 121.223 -0.231 0.000 2.083 23 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 23 L C 2.571 179.165 176.870 -0.459 0.000 1.083 23 L CA 1.069 55.612 54.840 -0.494 0.000 0.752 23 L CB -0.610 40.950 42.059 -0.832 0.000 0.899 23 L HN 0.210 nan 8.230 nan 0.000 0.433 24 A N 0.031 122.796 122.820 -0.092 0.000 1.930 24 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 24 A C 2.542 180.156 177.584 0.051 0.000 1.175 24 A CA 1.516 53.666 52.037 0.189 0.000 0.627 24 A CB -0.537 18.633 19.000 0.282 0.000 0.815 24 A HN 0.381 nan 8.150 nan 0.000 0.443 25 A N 0.414 123.225 122.820 -0.014 0.000 1.898 25 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 25 A C 2.204 179.697 177.584 -0.151 0.000 1.181 25 A CA 1.794 53.813 52.037 -0.031 0.000 0.620 25 A CB -0.701 18.292 19.000 -0.012 0.000 0.819 25 A HN 0.769 nan 8.150 nan 0.000 0.442 26 Q N -0.164 119.515 119.800 -0.201 0.000 2.224 26 Q HA -0.109 4.231 4.340 -0.000 0.000 0.203 26 Q C 1.326 177.012 176.000 -0.522 0.000 0.970 26 Q CA 1.925 57.562 55.803 -0.277 0.000 0.865 26 Q CB -0.767 27.848 28.738 -0.205 0.000 0.922 26 Q HN 0.554 nan 8.270 nan 0.000 0.445 27 T N -3.230 111.067 114.554 -0.428 0.000 3.092 27 T HA 0.143 4.493 4.350 -0.000 0.000 0.258 27 T C -0.392 174.125 174.700 -0.306 0.000 1.031 27 T CA -0.052 61.825 62.100 -0.371 0.000 0.925 27 T CB -0.152 68.724 68.868 0.012 0.000 1.036 27 T HN 0.507 nan 8.240 nan 0.000 0.544 28 H N 0.598 119.729 119.070 0.101 0.000 2.839 28 H HA -0.100 4.456 4.556 -0.000 0.000 0.298 28 H C -0.740 174.660 175.328 0.121 0.000 1.224 28 H CA 0.518 56.622 56.048 0.094 0.000 1.144 28 H CB -2.194 27.610 29.762 0.071 0.000 1.372 28 H HN 0.491 nan 8.280 nan 0.000 0.408 29 Q N 0.958 120.877 119.800 0.200 0.000 2.274 29 Q HA 0.243 4.583 4.340 -0.000 0.000 0.256 29 Q C 0.551 176.654 176.000 0.172 0.000 0.927 29 Q CA -0.147 55.777 55.803 0.202 0.000 0.939 29 Q CB 1.152 30.044 28.738 0.256 0.000 1.201 29 Q HN 0.178 nan 8.270 nan 0.000 0.426 30 T N 4.940 119.579 114.554 0.141 0.000 3.474 30 T HA 0.335 4.685 4.350 -0.000 0.000 0.270 30 T C 0.431 175.207 174.700 0.127 0.000 1.079 30 T CA 0.082 62.252 62.100 0.116 0.000 1.110 30 T CB -0.751 68.168 68.868 0.086 0.000 1.087 30 T HN 0.492 nan 8.240 nan 0.000 0.784 31 M N 0.817 120.512 119.600 0.159 0.000 2.622 31 M HA 0.727 5.207 4.480 -0.000 0.000 0.276 31 M C -1.602 174.817 176.300 0.198 0.000 1.265 31 M CA -1.121 54.301 55.300 0.204 0.000 0.850 31 M CB 2.488 35.286 32.600 0.329 0.000 1.720 31 M HN 0.259 nan 8.290 nan 0.000 0.465 32 E N 0.619 120.943 120.200 0.207 0.000 2.367 32 E HA 0.612 4.962 4.350 -0.000 0.000 0.273 32 E C -2.179 174.583 176.600 0.270 0.000 0.903 32 E CA -0.869 55.646 56.400 0.192 0.000 0.764 32 E CB 2.847 32.607 29.700 0.100 0.000 1.252 32 E HN 0.729 nan 8.360 nan 0.000 0.446 33 Y N 2.497 122.865 120.300 0.114 0.000 2.354 33 Y HA 0.475 5.025 4.550 -0.000 0.000 0.330 33 Y C -1.094 174.841 175.900 0.058 0.000 1.011 33 Y CA -0.934 57.234 58.100 0.114 0.000 1.099 33 Y CB 1.152 39.695 38.460 0.138 0.000 1.179 33 Y HN 0.726 nan 8.280 nan 0.000 0.442 34 I N 2.399 122.918 120.570 -0.085 0.000 2.846 34 I HA 0.975 5.145 4.170 -0.000 0.000 0.307 34 I C -1.137 174.875 176.117 -0.174 0.000 1.053 34 I CA -1.204 60.067 61.300 -0.048 0.000 1.050 34 I CB 2.161 40.110 38.000 -0.086 0.000 1.239 34 I HN 0.682 nan 8.210 nan 0.000 0.439 35 A N 4.135 126.902 122.820 -0.089 0.000 2.301 35 A HA 0.578 4.898 4.320 -0.000 0.000 0.298 35 A C -0.410 176.997 177.584 -0.296 0.000 1.185 35 A CA -0.587 51.367 52.037 -0.138 0.000 0.830 35 A CB 0.548 19.538 19.000 -0.017 0.000 1.112 35 A HN 0.761 nan 8.150 nan 0.000 0.508 36 K N 2.026 122.117 120.400 -0.516 0.000 2.426 36 K HA 0.406 4.725 4.320 -0.000 0.000 0.254 36 K C -1.537 174.816 176.600 -0.412 0.000 0.936 36 K CA -0.528 55.317 56.287 -0.735 0.000 0.801 36 K CB 2.215 33.653 32.500 -1.770 0.000 1.139 36 K HN 0.659 nan 8.250 nan 0.000 0.424 37 L N 2.611 123.746 121.223 -0.146 0.000 2.261 37 L HA 0.337 4.677 4.340 -0.000 0.000 0.289 37 L C 0.163 177.195 176.870 0.270 0.000 1.059 37 L CA -0.062 54.833 54.840 0.091 0.000 0.816 37 L CB 0.744 42.846 42.059 0.072 0.000 1.191 37 L HN 0.714 nan 8.230 nan 0.000 0.431 38 G N 2.952 112.042 108.800 0.483 0.000 2.390 38 G HA2 0.134 4.094 3.960 -0.000 0.000 0.270 38 G HA3 0.134 4.094 3.960 -0.000 0.000 0.270 38 G C -0.663 174.454 174.900 0.362 0.000 1.211 38 G CA -0.486 44.888 45.100 0.458 0.000 0.842 38 G HN 0.766 nan 8.290 nan 0.000 0.519 39 D N 1.685 122.230 120.400 0.243 0.000 2.425 39 D HA 0.036 4.676 4.640 -0.000 0.000 0.247 39 D C 1.560 178.021 176.300 0.268 0.000 1.147 39 D CA -0.699 53.427 54.000 0.210 0.000 0.879 39 D CB 0.737 41.614 40.800 0.130 0.000 1.179 39 D HN 0.067 nan 8.370 nan 0.000 0.456 40 L N 3.256 124.645 121.223 0.276 0.000 2.270 40 L HA -0.147 4.193 4.340 -0.000 0.000 0.217 40 L C 1.296 178.311 176.870 0.241 0.000 1.107 40 L CA 1.688 56.702 54.840 0.290 0.000 0.772 40 L CB -0.395 41.759 42.059 0.158 0.000 0.902 40 L HN 0.614 nan 8.230 nan 0.000 0.439 41 D N -2.367 118.133 120.400 0.167 0.000 2.531 41 D HA 0.215 4.855 4.640 -0.000 0.000 0.263 41 D C 1.678 178.030 176.300 0.086 0.000 1.057 41 D CA 0.919 54.990 54.000 0.119 0.000 0.909 41 D CB 0.361 41.208 40.800 0.078 0.000 1.236 41 D HN 0.228 nan 8.370 nan 0.000 0.494 42 A N 0.399 123.257 122.820 0.063 0.000 2.379 42 A HA 0.147 4.467 4.320 -0.000 0.000 0.236 42 A C 1.442 178.974 177.584 -0.086 0.000 1.272 42 A CA -0.423 51.610 52.037 -0.006 0.000 0.886 42 A CB -0.835 18.164 19.000 -0.002 0.000 0.962 42 A HN 0.177 nan 8.150 nan 0.000 0.504 43 F N 1.558 121.375 119.950 -0.223 0.000 2.048 43 F HA -0.353 4.174 4.527 -0.000 0.000 0.296 43 F C 1.894 177.397 175.800 -0.495 0.000 1.109 43 F CA 2.706 60.408 58.000 -0.496 0.000 1.214 43 F CB -0.142 38.304 39.000 -0.923 0.000 0.963 43 F HN 0.333 nan 8.300 nan 0.000 0.491 44 E N -0.122 119.578 120.200 -0.833 0.000 2.051 44 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 44 E C 2.142 178.425 176.600 -0.529 0.000 0.991 44 E CA 1.601 57.539 56.400 -0.770 0.000 0.799 44 E CB -0.330 29.179 29.700 -0.318 0.000 0.748 44 E HN 0.433 nan 8.360 nan 0.000 0.449 45 Q N 0.124 119.717 119.800 -0.344 0.000 2.230 45 Q HA -0.048 4.292 4.340 -0.000 0.000 0.202 45 Q C 1.798 177.658 176.000 -0.233 0.000 0.963 45 Q CA 1.129 56.800 55.803 -0.221 0.000 0.866 45 Q CB 0.143 28.804 28.738 -0.128 0.000 0.931 45 Q HN 0.336 nan 8.270 nan 0.000 0.452 46 Q N -0.871 118.725 119.800 -0.341 0.000 2.123 46 Q HA -0.089 4.251 4.340 -0.000 0.000 0.199 46 Q C 1.747 177.477 176.000 -0.449 0.000 0.966 46 Q CA 0.801 56.420 55.803 -0.307 0.000 0.845 46 Q CB -0.065 28.491 28.738 -0.305 0.000 0.907 46 Q HN 0.267 nan 8.270 nan 0.000 0.439 47 L N 0.600 121.326 121.223 -0.829 0.000 2.056 47 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 47 L C 1.879 178.689 176.870 -0.099 0.000 1.078 47 L CA 1.572 55.939 54.840 -0.789 0.000 0.749 47 L CB -0.352 41.083 42.059 -1.041 0.000 0.901 47 L HN 0.167 nan 8.230 nan 0.000 0.433 48 L N -0.797 120.356 121.223 -0.118 0.000 2.056 48 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 48 L C 2.656 179.572 176.870 0.076 0.000 1.078 48 L CA 1.236 56.096 54.840 0.034 0.000 0.749 48 L CB -0.931 41.093 42.059 -0.058 0.000 0.901 48 L HN 0.335 nan 8.230 nan 0.000 0.433 49 A N -0.008 122.826 122.820 0.024 0.000 1.858 49 A HA -0.291 4.029 4.320 -0.000 0.000 0.216 49 A C 2.235 179.875 177.584 0.094 0.000 1.190 49 A CA 1.779 53.843 52.037 0.045 0.000 0.617 49 A CB -1.039 17.980 19.000 0.032 0.000 0.827 49 A HN 0.429 nan 8.150 nan 0.000 0.443 50 F N -0.416 119.508 119.950 -0.044 0.000 2.087 50 F HA -0.263 4.264 4.527 -0.000 0.000 0.299 50 F C 1.921 177.640 175.800 -0.136 0.000 1.100 50 F CA 2.194 60.157 58.000 -0.062 0.000 1.226 50 F CB -0.367 38.644 39.000 0.018 0.000 0.983 50 F HN 0.218 nan 8.300 nan 0.000 0.479 51 F N 0.295 120.228 119.950 -0.027 0.000 2.259 51 F HA -0.088 4.439 4.527 -0.000 0.000 0.298 51 F C 2.368 178.075 175.800 -0.155 0.000 1.088 51 F CA 1.093 58.993 58.000 -0.167 0.000 1.358 51 F CB -0.416 38.567 39.000 -0.028 0.000 1.040 51 F HN -0.029 nan 8.300 nan 0.000 0.505 52 E N 1.007 121.253 120.200 0.076 0.000 2.110 52 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 52 E C 1.532 178.110 176.600 -0.038 0.000 0.988 52 E CA 1.392 57.802 56.400 0.017 0.000 0.804 52 E CB -0.273 29.436 29.700 0.015 0.000 0.745 52 E HN 0.548 nan 8.360 nan 0.000 0.458 53 E N -1.894 118.256 120.200 -0.082 0.000 2.494 53 E HA 0.218 4.568 4.350 -0.000 0.000 0.193 53 E C 1.052 177.551 176.600 -0.168 0.000 1.074 53 E CA 0.452 56.786 56.400 -0.109 0.000 0.867 53 E CB 0.395 30.039 29.700 -0.093 0.000 0.924 53 E HN 0.271 nan 8.360 nan 0.000 0.502 54 G N 0.894 109.573 108.800 -0.202 0.000 2.255 54 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.196 54 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.196 54 G C 0.509 175.202 174.900 -0.344 0.000 0.998 54 G CA -0.384 44.585 45.100 -0.218 0.000 0.656 54 G HN 0.550 nan 8.290 nan 0.000 0.490 55 A N 0.596 123.045 122.820 -0.618 0.000 2.561 55 A HA 0.493 4.813 4.320 -0.000 0.000 0.234 55 A C 1.411 178.701 177.584 -0.489 0.000 1.055 55 A CA 1.215 52.729 52.037 -0.872 0.000 0.756 55 A CB 0.345 18.167 19.000 -1.963 0.000 0.986 55 A HN 0.233 nan 8.150 nan 0.000 0.505 56 K N 1.211 121.264 120.400 -0.579 0.000 2.361 56 K HA 0.246 4.566 4.320 -0.000 0.000 0.194 56 K C 0.819 177.404 176.600 -0.024 0.000 1.032 56 K CA 1.020 57.117 56.287 -0.317 0.000 1.048 56 K CB 0.373 32.564 32.500 -0.516 0.000 0.842 56 K HN 1.065 nan 8.250 nan 0.000 0.526 57 G N 0.526 109.262 108.800 -0.106 0.000 2.322 57 G HA2 0.369 4.329 3.960 -0.000 0.000 0.295 57 G HA3 0.369 4.329 3.960 -0.000 0.000 0.295 57 G C -1.382 173.626 174.900 0.181 0.000 1.369 57 G CA -0.440 44.825 45.100 0.276 0.000 0.821 57 G HN 0.179 nan 8.290 nan 0.000 0.536 58 C N -1.227 118.379 119.300 0.511 0.000 3.259 58 C HA 0.831 5.291 4.460 -0.000 0.000 0.344 58 C C -0.905 174.581 174.990 0.827 0.000 1.401 58 C CA -1.420 57.887 59.018 0.482 0.000 1.219 58 C CB 1.199 29.205 27.740 0.444 0.000 1.521 58 C HN 0.869 nan 8.230 nan 0.000 0.455 59 N N 0.479 119.581 118.700 0.669 0.000 2.472 59 N HA 0.771 5.511 4.740 -0.000 0.000 0.289 59 N C -1.083 174.701 175.510 0.457 0.000 1.156 59 N CA -0.282 53.114 53.050 0.576 0.000 0.940 59 N CB 1.498 40.325 38.487 0.566 0.000 1.200 59 N HN 0.698 nan 8.380 nan 0.000 0.511 60 I N 0.808 121.600 120.570 0.369 0.000 2.582 60 I HA 0.317 4.487 4.170 -0.000 0.000 0.292 60 I C 0.470 176.723 176.117 0.228 0.000 1.066 60 I CA -0.537 60.964 61.300 0.336 0.000 1.053 60 I CB 1.433 39.628 38.000 0.325 0.000 1.241 60 I HN 0.514 nan 8.210 nan 0.000 0.421 61 T N 0.566 115.237 114.554 0.195 0.000 2.724 61 T HA 0.494 4.844 4.350 -0.000 0.000 0.274 61 T C 0.186 174.868 174.700 -0.029 0.000 0.984 61 T CA -0.769 61.384 62.100 0.088 0.000 1.024 61 T CB 1.194 70.114 68.868 0.086 0.000 1.320 61 T HN 0.569 nan 8.240 nan 0.000 0.555 62 S N 1.315 116.958 115.700 -0.096 0.000 2.549 62 S HA 0.311 4.781 4.470 -0.000 0.000 0.286 62 S C -2.364 171.954 174.600 -0.471 0.000 1.314 62 S CA -0.765 57.295 58.200 -0.233 0.000 1.062 62 S CB -0.214 62.892 63.200 -0.157 0.000 0.865 62 S HN 0.660 nan 8.310 nan 0.000 0.498 63 P HA 0.383 nan 4.420 nan 0.000 0.253 63 P C -0.590 176.317 177.300 -0.656 0.000 1.863 63 P CA -0.295 62.419 63.100 -0.643 0.000 1.145 63 P CB -0.546 30.822 31.700 -0.555 0.000 1.666 64 F N -0.546 119.257 119.950 -0.244 0.000 2.682 64 F HA 0.310 4.837 4.527 -0.000 0.000 0.308 64 F C 1.931 177.661 175.800 -0.118 0.000 1.093 64 F CA -0.372 57.396 58.000 -0.386 0.000 1.244 64 F CB 0.260 38.621 39.000 -1.065 0.000 1.052 64 F HN -0.170 nan 8.300 nan 0.000 0.573 65 K N 1.138 121.584 120.400 0.077 0.000 2.009 65 K HA -0.262 4.058 4.320 -0.000 0.000 0.210 65 K C 1.898 178.578 176.600 0.134 0.000 1.049 65 K CA 2.041 58.392 56.287 0.107 0.000 0.929 65 K CB -0.225 32.303 32.500 0.046 0.000 0.714 65 K HN 0.317 nan 8.250 nan 0.000 0.440 66 E N 0.982 121.241 120.200 0.100 0.000 2.106 66 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 66 E C 2.015 178.733 176.600 0.196 0.000 0.984 66 E CA 0.963 57.439 56.400 0.127 0.000 0.806 66 E CB 0.182 29.925 29.700 0.072 0.000 0.750 66 E HN 0.193 nan 8.360 nan 0.000 0.458 67 R N -0.025 120.598 120.500 0.204 0.000 2.092 67 R HA -0.027 4.313 4.340 -0.000 0.000 0.231 67 R C 2.400 178.863 176.300 0.273 0.000 1.119 67 R CA 1.025 57.274 56.100 0.248 0.000 0.970 67 R CB -0.218 30.290 30.300 0.346 0.000 0.864 67 R HN 0.148 nan 8.270 nan 0.000 0.440 68 A N 0.581 123.607 122.820 0.342 0.000 1.898 68 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 68 A C 1.982 179.678 177.584 0.185 0.000 1.181 68 A CA 1.191 53.407 52.037 0.297 0.000 0.620 68 A CB -0.740 18.475 19.000 0.359 0.000 0.819 68 A HN 0.464 nan 8.150 nan 0.000 0.442 69 Y N 0.473 120.807 120.300 0.057 0.000 2.165 69 Y HA -0.223 4.327 4.550 -0.000 0.000 0.286 69 Y C 2.249 178.105 175.900 -0.074 0.000 1.155 69 Y CA 2.240 60.321 58.100 -0.032 0.000 1.164 69 Y CB -0.189 38.230 38.460 -0.069 0.000 0.978 69 Y HN 0.314 nan 8.280 nan 0.000 0.513 70 Q N 0.053 119.753 119.800 -0.167 0.000 2.488 70 Q HA -0.019 4.321 4.340 -0.000 0.000 0.211 70 Q C 2.012 177.896 176.000 -0.194 0.000 0.967 70 Q CA 0.864 56.505 55.803 -0.270 0.000 0.926 70 Q CB 0.036 28.724 28.738 -0.084 0.000 0.992 70 Q HN 0.584 nan 8.270 nan 0.000 0.506 71 L N -0.376 120.770 121.223 -0.129 0.000 2.416 71 L HA 0.159 4.499 4.340 -0.000 0.000 0.216 71 L C 1.045 177.847 176.870 -0.113 0.000 1.098 71 L CA -0.218 54.558 54.840 -0.106 0.000 0.840 71 L CB -0.128 41.879 42.059 -0.087 0.000 0.981 71 L HN -0.060 nan 8.230 nan 0.000 0.462 72 A N 0.173 122.915 122.820 -0.129 0.000 2.448 72 A HA -0.012 4.308 4.320 -0.000 0.000 0.239 72 A C 0.582 178.146 177.584 -0.032 0.000 1.080 72 A CA 0.081 52.074 52.037 -0.074 0.000 0.779 72 A CB 0.205 19.177 19.000 -0.047 0.000 1.026 72 A HN 0.200 nan 8.150 nan 0.000 0.499 73 D N -0.354 120.061 120.400 0.025 0.000 2.338 73 D HA 0.107 4.747 4.640 -0.000 0.000 0.224 73 D C -0.148 176.214 176.300 0.103 0.000 0.967 73 D CA 0.920 54.944 54.000 0.040 0.000 0.896 73 D CB 0.337 41.144 40.800 0.012 0.000 1.028 73 D HN 0.543 nan 8.370 nan 0.000 0.493 74 E N -0.341 119.950 120.200 0.151 0.000 2.293 74 E HA 0.426 4.776 4.350 -0.000 0.000 0.270 74 E C -1.181 175.546 176.600 0.211 0.000 0.879 74 E CA -0.879 55.616 56.400 0.158 0.000 0.756 74 E CB 1.776 31.611 29.700 0.224 0.000 1.208 74 E HN 0.067 nan 8.360 nan 0.000 0.428 75 Y N -1.000 119.336 120.300 0.061 0.000 2.592 75 Y HA 0.640 5.190 4.550 -0.000 0.000 0.334 75 Y C -0.302 175.576 175.900 -0.037 0.000 1.136 75 Y CA -1.325 56.668 58.100 -0.178 0.000 1.042 75 Y CB 0.495 38.937 38.460 -0.029 0.000 1.325 75 Y HN 0.335 nan 8.280 nan 0.000 0.457 76 S N 0.769 116.455 115.700 -0.024 0.000 2.645 76 S HA 0.144 4.614 4.470 -0.000 0.000 0.266 76 S C 0.893 175.572 174.600 0.132 0.000 1.258 76 S CA 0.006 58.260 58.200 0.090 0.000 0.990 76 S CB 1.622 64.861 63.200 0.064 0.000 0.967 76 S HN 1.011 nan 8.310 nan 0.000 0.556 77 Q N 0.477 120.321 119.800 0.074 0.000 2.124 77 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 77 Q C 2.186 178.176 176.000 -0.018 0.000 0.977 77 Q CA 1.309 57.134 55.803 0.038 0.000 0.850 77 Q CB -0.124 28.616 28.738 0.003 0.000 0.901 77 Q HN 0.759 nan 8.270 nan 0.000 0.429 78 R N -0.298 120.186 120.500 -0.027 0.000 2.081 78 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 78 R C 2.330 178.585 176.300 -0.076 0.000 1.131 78 R CA 1.205 57.269 56.100 -0.059 0.000 0.960 78 R CB -0.316 29.948 30.300 -0.061 0.000 0.856 78 R HN 0.297 nan 8.270 nan 0.000 0.436 79 A N 1.445 124.238 122.820 -0.046 0.000 1.873 79 A HA -0.213 4.107 4.320 -0.000 0.000 0.215 79 A C 2.057 179.457 177.584 -0.307 0.000 1.186 79 A CA 1.590 53.551 52.037 -0.128 0.000 0.616 79 A CB -0.362 18.666 19.000 0.047 0.000 0.823 79 A HN 0.238 nan 8.150 nan 0.000 0.442 80 K N -0.369 120.008 120.400 -0.038 0.000 2.147 80 K HA -0.045 4.274 4.320 -0.000 0.000 0.205 80 K C 1.721 178.217 176.600 -0.173 0.000 1.049 80 K CA 1.368 57.625 56.287 -0.050 0.000 0.936 80 K CB -0.312 32.344 32.500 0.260 0.000 0.722 80 K HN 0.437 nan 8.250 nan 0.000 0.446 81 L N -0.024 121.093 121.223 -0.177 0.000 2.179 81 L HA 0.002 4.342 4.340 -0.000 0.000 0.208 81 L C 2.255 179.046 176.870 -0.131 0.000 1.096 81 L CA 0.972 55.669 54.840 -0.239 0.000 0.779 81 L CB -0.187 41.675 42.059 -0.330 0.000 0.922 81 L HN 0.264 nan 8.230 nan 0.000 0.443 82 A N -1.015 121.733 122.820 -0.120 0.000 2.251 82 A HA -0.013 4.307 4.320 -0.000 0.000 0.209 82 A C 0.904 178.362 177.584 -0.210 0.000 1.187 82 A CA 0.084 52.071 52.037 -0.082 0.000 0.823 82 A CB -0.188 18.762 19.000 -0.083 0.000 0.846 82 A HN 0.454 nan 8.150 nan 0.000 0.486 83 E N -2.149 117.813 120.200 -0.397 0.000 2.539 83 E HA -0.184 4.166 4.350 -0.000 0.000 0.253 83 E C 0.035 176.262 176.600 -0.621 0.000 1.145 83 E CA 0.514 56.583 56.400 -0.553 0.000 0.738 83 E CB -1.929 27.654 29.700 -0.194 0.000 1.308 83 E HN 1.164 nan 8.360 nan 0.000 0.409 84 A N -0.968 121.416 122.820 -0.725 0.000 2.586 84 A HA 0.735 5.055 4.320 -0.000 0.000 0.291 84 A C -0.932 176.509 177.584 -0.237 0.000 1.062 84 A CA -0.326 51.513 52.037 -0.330 0.000 0.666 84 A CB 1.246 20.168 19.000 -0.130 0.000 1.281 84 A HN 0.683 nan 8.150 nan 0.000 0.421 85 C N 0.380 119.672 119.300 -0.013 0.000 3.090 85 C HA 0.859 5.319 4.460 -0.000 0.000 0.305 85 C C 0.218 175.265 174.990 0.094 0.000 1.292 85 C CA -0.179 58.862 59.018 0.039 0.000 1.482 85 C CB 1.820 29.634 27.740 0.123 0.000 1.897 85 C HN 1.215 nan 8.230 nan 0.000 0.469 86 N N -0.214 118.541 118.700 0.092 0.000 2.171 86 N HA 0.186 4.926 4.740 -0.000 0.000 0.212 86 N C -0.342 175.290 175.510 0.203 0.000 1.184 86 N CA -0.007 53.125 53.050 0.137 0.000 0.888 86 N CB 0.636 39.178 38.487 0.092 0.000 1.038 86 N HN 0.814 nan 8.380 nan 0.000 0.517 87 T N 1.120 115.792 114.554 0.196 0.000 2.991 87 T HA 0.483 4.833 4.350 -0.000 0.000 0.303 87 T C -0.926 173.964 174.700 0.318 0.000 1.015 87 T CA -0.535 61.723 62.100 0.263 0.000 1.007 87 T CB 1.952 70.857 68.868 0.062 0.000 1.034 87 T HN 0.002 nan 8.240 nan 0.000 0.446 88 L N 2.626 124.169 121.223 0.534 0.000 2.362 88 L HA 0.698 5.038 4.340 -0.000 0.000 0.271 88 L C -0.328 176.979 176.870 0.728 0.000 1.002 88 L CA -0.911 54.232 54.840 0.505 0.000 0.818 88 L CB 2.262 44.626 42.059 0.509 0.000 1.298 88 L HN 0.417 nan 8.230 nan 0.000 0.420 89 K N 2.976 123.699 120.400 0.539 0.000 2.482 89 K HA 0.315 4.635 4.320 -0.000 0.000 0.251 89 K C -1.150 175.614 176.600 0.274 0.000 0.936 89 K CA -0.808 55.826 56.287 0.578 0.000 0.791 89 K CB 2.123 35.000 32.500 0.628 0.000 1.213 89 K HN 0.480 nan 8.250 nan 0.000 0.428 90 K N 5.466 125.994 120.400 0.213 0.000 2.284 90 K HA 0.142 4.462 4.320 -0.000 0.000 0.287 90 K C -0.393 176.245 176.600 0.063 0.000 1.081 90 K CA -0.585 55.715 56.287 0.022 0.000 0.910 90 K CB 0.412 32.932 32.500 0.033 0.000 1.088 90 K HN 0.369 nan 8.250 nan 0.000 0.478 91 L N 3.603 124.844 121.223 0.030 0.000 2.474 91 L HA 0.012 4.352 4.340 -0.000 0.000 0.259 91 L C 1.321 178.190 176.870 -0.001 0.000 1.232 91 L CA 0.480 55.329 54.840 0.015 0.000 0.821 91 L CB 0.472 42.525 42.059 -0.009 0.000 1.108 91 L HN 0.798 nan 8.230 nan 0.000 0.495 92 D N 0.106 120.503 120.400 -0.005 0.000 2.123 92 D HA -0.181 4.459 4.640 -0.000 0.000 0.196 92 D C 1.417 177.707 176.300 -0.016 0.000 0.992 92 D CA 1.607 55.601 54.000 -0.009 0.000 0.833 92 D CB -0.011 40.783 40.800 -0.010 0.000 0.954 92 D HN 0.650 nan 8.370 nan 0.000 0.455 93 D N -0.405 119.982 120.400 -0.021 0.000 2.097 93 D HA -0.077 4.563 4.640 -0.000 0.000 0.195 93 D C 1.718 178.003 176.300 -0.026 0.000 0.989 93 D CA 1.745 55.732 54.000 -0.023 0.000 0.827 93 D CB -0.485 40.300 40.800 -0.024 0.000 0.966 93 D HN 0.386 nan 8.370 nan 0.000 0.456 94 G N -0.708 108.073 108.800 -0.031 0.000 2.559 94 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.202 94 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.202 94 G C -0.088 174.775 174.900 -0.062 0.000 0.992 94 G CA -0.409 44.665 45.100 -0.043 0.000 0.764 94 G HN 0.305 nan 8.290 nan 0.000 0.525 95 K N 0.366 120.739 120.400 -0.046 0.000 2.270 95 K HA 0.533 4.853 4.320 -0.000 0.000 0.276 95 K C -0.374 176.194 176.600 -0.054 0.000 1.023 95 K CA -0.549 55.714 56.287 -0.040 0.000 0.955 95 K CB 1.288 33.783 32.500 -0.008 0.000 0.975 95 K HN 0.004 nan 8.250 nan 0.000 0.471 96 L N 3.457 124.635 121.223 -0.075 0.000 2.276 96 L HA 0.231 4.571 4.340 -0.000 0.000 0.286 96 L C -0.913 176.003 176.870 0.078 0.000 1.061 96 L CA -0.122 54.657 54.840 -0.102 0.000 0.807 96 L CB 0.178 42.112 42.059 -0.208 0.000 1.177 96 L HN 0.471 nan 8.230 nan 0.000 0.429 97 Y N 3.574 123.877 120.300 0.005 0.000 2.335 97 Y HA 0.720 5.270 4.550 -0.000 0.000 0.338 97 Y C -0.212 175.773 175.900 0.141 0.000 0.977 97 Y CA -0.818 57.327 58.100 0.075 0.000 1.114 97 Y CB 1.416 39.917 38.460 0.067 0.000 1.182 97 Y HN 0.693 nan 8.280 nan 0.000 0.463 98 A N 4.930 127.544 122.820 -0.343 0.000 2.324 98 A HA 0.597 4.917 4.320 -0.000 0.000 0.330 98 A C -1.405 175.923 177.584 -0.427 0.000 1.165 98 A CA -0.416 51.506 52.037 -0.191 0.000 0.813 98 A CB 1.165 20.198 19.000 0.055 0.000 1.197 98 A HN 0.785 nan 8.150 nan 0.000 0.484 99 D N 0.224 120.516 120.400 -0.180 0.000 2.579 99 D HA 0.378 5.018 4.640 -0.000 0.000 0.257 99 D C -1.520 174.755 176.300 -0.042 0.000 1.176 99 D CA -0.401 53.518 54.000 -0.135 0.000 0.914 99 D CB 1.599 42.352 40.800 -0.078 0.000 1.431 99 D HN 0.352 nan 8.370 nan 0.000 0.454 100 N N 0.198 118.869 118.700 -0.050 0.000 2.540 100 N HA 0.168 4.908 4.740 -0.000 0.000 0.275 100 N C 0.092 175.566 175.510 -0.061 0.000 1.053 100 N CA -0.173 52.851 53.050 -0.043 0.000 0.876 100 N CB 1.347 39.797 38.487 -0.061 0.000 1.284 100 N HN 0.427 nan 8.380 nan 0.000 0.518 101 T N -0.906 113.616 114.554 -0.054 0.000 3.100 101 T HA -0.038 4.312 4.350 -0.000 0.000 0.253 101 T C 1.070 175.723 174.700 -0.078 0.000 1.118 101 T CA 0.508 62.561 62.100 -0.079 0.000 1.058 101 T CB -0.010 68.832 68.868 -0.043 0.000 0.953 101 T HN 0.435 nan 8.240 nan 0.000 0.515 102 D N 2.312 122.678 120.400 -0.057 0.000 2.117 102 D HA -0.032 4.608 4.640 -0.000 0.000 0.197 102 D C 2.280 178.531 176.300 -0.080 0.000 0.987 102 D CA 1.420 55.388 54.000 -0.053 0.000 0.829 102 D CB -1.211 39.572 40.800 -0.028 0.000 0.961 102 D HN 0.449 nan 8.370 nan 0.000 0.460 103 G N 1.353 110.096 108.800 -0.095 0.000 2.418 103 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.217 103 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.217 103 G C 1.837 176.649 174.900 -0.147 0.000 1.158 103 G CA 1.355 46.387 45.100 -0.114 0.000 0.771 103 G HN 0.535 nan 8.290 nan 0.000 0.545 104 I N -0.990 119.465 120.570 -0.191 0.000 2.546 104 I HA 0.139 4.309 4.170 -0.000 0.000 0.255 104 I C 2.598 178.589 176.117 -0.210 0.000 1.163 104 I CA 1.036 62.162 61.300 -0.290 0.000 1.457 104 I CB -0.717 36.964 38.000 -0.532 0.000 1.092 104 I HN 0.064 nan 8.210 nan 0.000 0.434 105 G N 2.114 110.846 108.800 -0.112 0.000 2.402 105 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 105 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 105 G C 1.613 176.405 174.900 -0.180 0.000 1.162 105 G CA 0.848 45.891 45.100 -0.094 0.000 0.777 105 G HN 0.376 nan 8.290 nan 0.000 0.539 106 L N 1.147 122.279 121.223 -0.152 0.000 2.017 106 L HA -0.015 4.325 4.340 -0.000 0.000 0.208 106 L C 2.925 179.662 176.870 -0.222 0.000 1.073 106 L CA 2.204 56.933 54.840 -0.185 0.000 0.745 106 L CB -0.640 41.324 42.059 -0.159 0.000 0.894 106 L HN 0.151 nan 8.230 nan 0.000 0.432 107 V N -1.737 118.071 119.914 -0.177 0.000 2.343 107 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 107 V C 2.241 178.251 176.094 -0.141 0.000 1.051 107 V CA 2.564 64.775 62.300 -0.149 0.000 1.036 107 V CB -1.004 30.749 31.823 -0.116 0.000 0.654 107 V HN 0.623 nan 8.190 nan 0.000 0.451 108 T N 0.281 114.745 114.554 -0.151 0.000 2.684 108 T HA -0.220 4.129 4.350 -0.000 0.000 0.267 108 T C 1.683 176.264 174.700 -0.198 0.000 1.036 108 T CA 2.272 64.266 62.100 -0.176 0.000 1.148 108 T CB -0.578 68.119 68.868 -0.285 0.000 0.863 108 T HN 0.720 nan 8.240 nan 0.000 0.436 109 D N 0.734 120.976 120.400 -0.264 0.000 2.117 109 D HA -0.020 4.620 4.640 -0.000 0.000 0.197 109 D C 2.019 178.230 176.300 -0.149 0.000 0.987 109 D CA 0.731 54.647 54.000 -0.140 0.000 0.829 109 D CB -0.317 40.414 40.800 -0.116 0.000 0.961 109 D HN 0.307 nan 8.370 nan 0.000 0.460 110 L N -0.132 120.964 121.223 -0.212 0.000 2.201 110 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 110 L C 2.490 179.306 176.870 -0.091 0.000 1.105 110 L CA 0.868 55.601 54.840 -0.179 0.000 0.775 110 L CB -0.347 41.617 42.059 -0.160 0.000 0.913 110 L HN 0.114 nan 8.230 nan 0.000 0.440 111 Q N -0.398 119.362 119.800 -0.067 0.000 2.046 111 Q HA -0.199 4.141 4.340 -0.000 0.000 0.200 111 Q C 2.336 178.323 176.000 -0.022 0.000 0.975 111 Q CA 1.213 57.002 55.803 -0.024 0.000 0.836 111 Q CB -0.106 28.625 28.738 -0.011 0.000 0.896 111 Q HN 0.325 nan 8.270 nan 0.000 0.428 112 R N 0.721 121.216 120.500 -0.008 0.000 2.103 112 R HA -0.164 4.176 4.340 -0.000 0.000 0.242 112 R C 1.853 178.093 176.300 -0.100 0.000 1.142 112 R CA 1.299 57.392 56.100 -0.011 0.000 0.960 112 R CB -0.217 30.109 30.300 0.043 0.000 0.858 112 R HN 0.252 nan 8.270 nan 0.000 0.439 113 L N 0.491 121.583 121.223 -0.218 0.000 2.552 113 L HA 0.031 4.371 4.340 -0.000 0.000 0.227 113 L C 0.023 176.721 176.870 -0.286 0.000 1.146 113 L CA 0.631 55.202 54.840 -0.449 0.000 0.858 113 L CB -0.411 41.034 42.059 -1.023 0.000 0.969 113 L HN 0.362 nan 8.230 nan 0.000 0.451 114 N N -2.581 116.079 118.700 -0.066 0.000 2.747 114 N HA -0.228 4.512 4.740 -0.000 0.000 0.249 114 N C -0.405 175.292 175.510 0.313 0.000 1.107 114 N CA 0.456 53.564 53.050 0.096 0.000 0.707 114 N CB -1.004 37.549 38.487 0.110 0.000 1.054 114 N HN 0.380 nan 8.380 nan 0.000 0.555 115 W N 0.067 121.371 121.300 0.006 0.000 3.015 115 W HA 0.497 5.157 4.660 0.000 0.000 0.429 115 W C 0.360 176.859 176.519 -0.033 0.000 0.976 115 W CA -0.501 56.841 57.345 -0.005 0.000 2.086 115 W CB -0.302 29.161 29.460 0.005 0.000 1.125 115 W HN 0.139 nan 8.180 nan 0.000 0.721 116 L N 1.510 122.830 121.223 0.160 0.000 2.784 116 L HA 0.435 4.775 4.340 -0.000 0.000 0.241 116 L C 0.110 177.006 176.870 0.043 0.000 1.352 116 L CA -0.467 54.414 54.840 0.068 0.000 0.911 116 L CB -0.198 41.874 42.059 0.022 0.000 1.227 116 L HN -0.347 nan 8.230 nan 0.000 0.501 117 R N 1.627 122.153 120.500 0.044 0.000 2.441 117 R HA 0.406 4.746 4.340 -0.000 0.000 0.284 117 R C -2.350 173.952 176.300 0.003 0.000 1.070 117 R CA -1.699 54.416 56.100 0.025 0.000 1.047 117 R CB 0.260 30.576 30.300 0.026 0.000 1.016 117 R HN 0.142 nan 8.270 nan 0.000 0.477 118 P HA 0.033 nan 4.420 nan 0.000 0.268 118 P C -0.731 176.553 177.300 -0.026 0.000 1.204 118 P CA 0.294 63.385 63.100 -0.014 0.000 0.768 118 P CB 0.479 32.175 31.700 -0.007 0.000 0.842 119 N N -0.816 117.852 118.700 -0.052 0.000 2.850 119 N HA -0.169 4.571 4.740 -0.000 0.000 0.249 119 N C -0.136 175.298 175.510 -0.128 0.000 1.060 119 N CA 0.766 53.763 53.050 -0.088 0.000 0.825 119 N CB -1.515 36.944 38.487 -0.047 0.000 1.132 119 N HN 0.624 nan 8.380 nan 0.000 0.564 120 Q N 0.151 119.894 119.800 -0.094 0.000 2.454 120 Q HA 0.148 4.488 4.340 -0.000 0.000 0.247 120 Q C 0.028 175.931 176.000 -0.162 0.000 1.028 120 Q CA 0.243 56.008 55.803 -0.063 0.000 0.910 120 Q CB 0.627 29.354 28.738 -0.018 0.000 1.276 120 Q HN 0.249 nan 8.270 nan 0.000 0.489 121 H N 0.696 119.766 119.070 -0.001 0.000 2.519 121 H HA 0.317 4.873 4.556 -0.000 0.000 0.316 121 H C -1.012 174.408 175.328 0.155 0.000 1.065 121 H CA -0.317 55.762 56.048 0.052 0.000 1.264 121 H CB 0.938 30.670 29.762 -0.050 0.000 1.413 121 H HN 0.227 nan 8.280 nan 0.000 0.465 122 V N 5.415 125.458 119.914 0.216 0.000 2.448 122 V HA 0.109 4.229 4.120 -0.000 0.000 0.295 122 V C -0.252 175.872 176.094 0.050 0.000 1.025 122 V CA -0.819 61.550 62.300 0.115 0.000 0.859 122 V CB 2.180 34.011 31.823 0.014 0.000 0.988 122 V HN 0.413 nan 8.190 nan 0.000 0.431 123 L N 7.023 128.171 121.223 -0.125 0.000 2.272 123 L HA 0.634 4.974 4.340 -0.000 0.000 0.289 123 L C -0.558 176.207 176.870 -0.174 0.000 1.032 123 L CA 0.212 54.845 54.840 -0.345 0.000 0.810 123 L CB 0.912 42.483 42.059 -0.814 0.000 1.205 123 L HN 0.540 nan 8.230 nan 0.000 0.422 124 I N 6.555 127.044 120.570 -0.135 0.000 2.355 124 I HA 0.310 4.480 4.170 -0.000 0.000 0.288 124 I C -0.703 175.359 176.117 -0.092 0.000 0.999 124 I CA -0.538 60.703 61.300 -0.098 0.000 1.163 124 I CB 1.346 39.292 38.000 -0.091 0.000 1.316 124 I HN 0.476 nan 8.210 nan 0.000 0.454 125 L N 5.796 126.965 121.223 -0.089 0.000 2.292 125 L HA 0.505 4.845 4.340 -0.000 0.000 0.284 125 L C 1.157 177.981 176.870 -0.077 0.000 1.065 125 L CA -0.226 54.570 54.840 -0.073 0.000 0.806 125 L CB 1.274 43.299 42.059 -0.058 0.000 1.175 125 L HN 0.923 nan 8.230 nan 0.000 0.431 126 G N 2.298 111.069 108.800 -0.049 0.000 2.160 126 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.251 126 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.251 126 G C 0.367 175.240 174.900 -0.045 0.000 1.008 126 G CA 0.038 45.113 45.100 -0.041 0.000 0.724 126 G HN 0.944 nan 8.290 nan 0.000 0.514 127 A N -0.320 122.470 122.820 -0.051 0.000 2.492 127 A HA 0.734 5.054 4.320 -0.000 0.000 0.254 127 A C 1.109 178.668 177.584 -0.041 0.000 1.091 127 A CA 1.449 53.450 52.037 -0.059 0.000 0.768 127 A CB 0.614 19.566 19.000 -0.080 0.000 1.028 127 A HN 1.964 nan 8.150 nan 0.000 0.498 128 G N 0.612 109.387 108.800 -0.041 0.000 2.815 128 G HA2 0.489 4.449 3.960 -0.000 0.000 0.305 128 G HA3 0.489 4.449 3.960 -0.000 0.000 0.305 128 G C 0.835 175.720 174.900 -0.025 0.000 1.277 128 G CA 0.286 45.371 45.100 -0.025 0.000 0.795 128 G HN 1.134 nan 8.290 nan 0.000 0.528 129 G N 0.134 108.926 108.800 -0.014 0.000 2.469 129 G HA2 0.068 4.028 3.960 -0.000 0.000 0.219 129 G HA3 0.068 4.028 3.960 -0.000 0.000 0.219 129 G C 1.908 176.795 174.900 -0.022 0.000 1.150 129 G CA 2.127 47.220 45.100 -0.013 0.000 0.763 129 G HN 1.287 nan 8.290 nan 0.000 0.561 130 A N 0.128 122.933 122.820 -0.026 0.000 2.015 130 A HA 0.131 4.451 4.320 -0.000 0.000 0.219 130 A C 2.272 179.838 177.584 -0.030 0.000 1.163 130 A CA 2.254 54.275 52.037 -0.027 0.000 0.646 130 A CB -0.347 18.638 19.000 -0.025 0.000 0.806 130 A HN 0.577 nan 8.150 nan 0.000 0.448 131 T N -2.487 112.043 114.554 -0.040 0.000 3.182 131 T HA 0.204 4.554 4.350 -0.000 0.000 0.277 131 T C 0.992 175.640 174.700 -0.086 0.000 1.013 131 T CA 0.209 62.277 62.100 -0.053 0.000 0.900 131 T CB -0.059 68.778 68.868 -0.052 0.000 1.098 131 T HN 0.644 nan 8.240 nan 0.000 0.543 132 K N 1.076 121.428 120.400 -0.079 0.000 2.515 132 K HA 0.144 4.464 4.320 -0.000 0.000 0.196 132 K C 2.128 178.664 176.600 -0.108 0.000 1.038 132 K CA 0.825 57.038 56.287 -0.124 0.000 0.967 132 K CB -0.536 31.950 32.500 -0.023 0.000 0.780 132 K HN 0.309 nan 8.250 nan 0.000 0.483 133 G N 1.716 110.474 108.800 -0.070 0.000 2.598 133 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.215 133 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.215 133 G C 1.455 176.304 174.900 -0.085 0.000 1.131 133 G CA 0.674 45.738 45.100 -0.059 0.000 0.785 133 G HN 0.310 nan 8.290 nan 0.000 0.539 134 V N -1.955 117.888 119.914 -0.118 0.000 3.590 134 V HA 0.304 4.424 4.120 -0.000 0.000 0.265 134 V C 2.328 178.322 176.094 -0.166 0.000 1.239 134 V CA 0.299 62.523 62.300 -0.127 0.000 1.117 134 V CB -0.243 31.513 31.823 -0.111 0.000 0.818 134 V HN 0.250 nan 8.190 nan 0.000 0.451 135 L N -0.291 120.775 121.223 -0.262 0.000 1.988 135 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 135 L C 2.557 179.319 176.870 -0.180 0.000 1.071 135 L CA 2.019 56.632 54.840 -0.379 0.000 0.744 135 L CB -0.728 40.745 42.059 -0.977 0.000 0.893 135 L HN 0.420 nan 8.230 nan 0.000 0.433 136 L N 0.709 121.915 121.223 -0.028 0.000 1.971 136 L HA -0.134 4.206 4.340 -0.000 0.000 0.215 136 L C -0.467 176.384 176.870 -0.032 0.000 1.072 136 L CA 2.250 57.108 54.840 0.031 0.000 0.758 136 L CB -1.597 40.451 42.059 -0.018 0.000 0.889 136 L HN 0.045 nan 8.230 nan 0.000 0.433 137 P HA -0.183 nan 4.420 nan 0.000 0.216 137 P C 2.123 179.383 177.300 -0.068 0.000 1.150 137 P CA 1.571 64.626 63.100 -0.075 0.000 0.843 137 P CB -0.065 31.572 31.700 -0.106 0.000 0.787 138 L N -1.696 119.481 121.223 -0.077 0.000 2.027 138 L HA -0.145 4.195 4.340 -0.000 0.000 0.206 138 L C 2.468 179.313 176.870 -0.041 0.000 1.074 138 L CA 1.285 56.083 54.840 -0.071 0.000 0.745 138 L CB -0.886 41.118 42.059 -0.092 0.000 0.898 138 L HN -0.034 nan 8.230 nan 0.000 0.433 139 L N -0.686 120.525 121.223 -0.019 0.000 2.017 139 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 139 L C 2.623 179.511 176.870 0.030 0.000 1.073 139 L CA 1.369 56.225 54.840 0.027 0.000 0.745 139 L CB -0.560 41.561 42.059 0.102 0.000 0.894 139 L HN 0.352 nan 8.230 nan 0.000 0.432 140 Q N -0.222 119.593 119.800 0.024 0.000 2.364 140 Q HA -0.095 4.245 4.340 -0.000 0.000 0.209 140 Q C 1.477 177.477 176.000 0.000 0.000 0.977 140 Q CA 1.045 56.861 55.803 0.020 0.000 0.885 140 Q CB -0.128 28.615 28.738 0.009 0.000 0.941 140 Q HN 0.508 nan 8.270 nan 0.000 0.464 141 A N 0.634 123.445 122.820 -0.015 0.000 2.640 141 A HA 0.079 4.399 4.320 -0.000 0.000 0.282 141 A C -0.043 177.529 177.584 -0.020 0.000 1.357 141 A CA -0.312 51.712 52.037 -0.021 0.000 0.946 141 A CB -0.072 18.907 19.000 -0.034 0.000 1.065 141 A HN 0.327 nan 8.150 nan 0.000 0.541 142 Q N -0.242 119.550 119.800 -0.013 0.000 2.435 142 Q HA -0.196 4.144 4.340 -0.000 0.000 0.286 142 Q C -0.552 175.421 176.000 -0.046 0.000 1.229 142 Q CA 0.682 56.472 55.803 -0.022 0.000 0.884 142 Q CB -1.059 27.667 28.738 -0.020 0.000 1.245 142 Q HN 0.734 nan 8.270 nan 0.000 0.488 143 Q N 0.756 120.528 119.800 -0.046 0.000 2.243 143 Q HA 0.294 4.634 4.340 -0.000 0.000 0.252 143 Q C 0.139 176.087 176.000 -0.087 0.000 0.909 143 Q CA -0.251 55.510 55.803 -0.069 0.000 0.922 143 Q CB 0.791 29.496 28.738 -0.054 0.000 1.215 143 Q HN 0.175 nan 8.270 nan 0.000 0.427 144 N N 2.835 121.440 118.700 -0.158 0.000 2.419 144 N HA 0.357 5.097 4.740 -0.000 0.000 0.264 144 N C -0.392 175.086 175.510 -0.053 0.000 1.031 144 N CA -0.051 52.897 53.050 -0.170 0.000 0.951 144 N CB 1.090 39.288 38.487 -0.481 0.000 1.101 144 N HN 0.411 nan 8.380 nan 0.000 0.488 145 I N 1.862 122.429 120.570 -0.004 0.000 2.433 145 I HA 0.310 4.480 4.170 -0.000 0.000 0.292 145 I C -0.226 175.916 176.117 0.041 0.000 1.001 145 I CA -0.964 60.344 61.300 0.014 0.000 1.119 145 I CB 2.002 39.983 38.000 -0.033 0.000 1.289 145 I HN -0.023 nan 8.210 nan 0.000 0.438 146 V N 6.972 126.913 119.914 0.045 0.000 2.417 146 V HA 0.367 4.487 4.120 -0.000 0.000 0.291 146 V C -0.384 175.682 176.094 -0.047 0.000 1.024 146 V CA -0.635 61.677 62.300 0.020 0.000 0.861 146 V CB 1.858 33.715 31.823 0.058 0.000 0.985 146 V HN 0.352 nan 8.190 nan 0.000 0.436 147 L N 4.789 125.988 121.223 -0.039 0.000 2.272 147 L HA 0.782 5.122 4.340 -0.000 0.000 0.289 147 L C 0.328 177.176 176.870 -0.036 0.000 1.032 147 L CA 0.018 54.830 54.840 -0.047 0.000 0.810 147 L CB 1.264 43.302 42.059 -0.034 0.000 1.205 147 L HN 0.787 nan 8.230 nan 0.000 0.422 148 A N 4.919 127.712 122.820 -0.044 0.000 2.343 148 A HA 0.795 5.115 4.320 -0.000 0.000 0.316 148 A C -0.562 177.018 177.584 -0.006 0.000 1.104 148 A CA -0.535 51.489 52.037 -0.023 0.000 0.768 148 A CB 1.129 20.104 19.000 -0.042 0.000 1.213 148 A HN 0.710 nan 8.150 nan 0.000 0.456 149 N N 0.440 119.154 118.700 0.024 0.000 3.039 149 N HA 0.253 4.993 4.740 -0.000 0.000 0.257 149 N C -0.341 175.198 175.510 0.047 0.000 1.497 149 N CA -0.677 52.389 53.050 0.027 0.000 0.861 149 N CB 1.164 39.667 38.487 0.027 0.000 1.479 149 N HN 0.496 nan 8.380 nan 0.000 0.547 150 R N 0.282 120.804 120.500 0.037 0.000 2.325 150 R HA 0.129 4.469 4.340 -0.000 0.000 0.214 150 R C 0.581 176.910 176.300 0.047 0.000 0.961 150 R CA 0.237 56.362 56.100 0.042 0.000 1.086 150 R CB -0.406 29.910 30.300 0.026 0.000 1.037 150 R HN 0.509 nan 8.270 nan 0.000 0.493 151 T N 0.242 114.832 114.554 0.061 0.000 3.535 151 T HA 0.069 4.419 4.350 -0.000 0.000 0.223 151 T C 0.640 175.402 174.700 0.105 0.000 0.933 151 T CA 0.234 62.364 62.100 0.049 0.000 1.445 151 T CB -0.184 68.703 68.868 0.033 0.000 1.286 151 T HN 0.435 nan 8.240 nan 0.000 0.436 152 F N 1.242 121.195 119.950 0.004 0.000 3.091 152 F HA -0.294 4.233 4.527 -0.000 0.000 0.288 152 F C 0.702 176.508 175.800 0.011 0.000 0.907 152 F CA 0.524 58.529 58.000 0.008 0.000 1.028 152 F CB -1.087 37.918 39.000 0.009 0.000 1.022 152 F HN 0.288 nan 8.300 nan 0.000 0.665 153 S N -0.237 115.426 115.700 -0.062 0.000 3.952 153 S HA 0.189 4.659 4.470 -0.000 0.000 0.211 153 S C 1.436 176.023 174.600 -0.020 0.000 1.098 153 S CA 0.300 58.414 58.200 -0.143 0.000 0.954 153 S CB 0.005 63.114 63.200 -0.152 0.000 1.222 153 S HN 0.451 nan 8.310 nan 0.000 0.585 154 K N 0.925 121.325 120.400 0.001 0.000 2.103 154 K HA -0.027 4.293 4.320 -0.000 0.000 0.204 154 K C 2.306 178.937 176.600 0.052 0.000 1.052 154 K CA 1.743 58.043 56.287 0.022 0.000 0.945 154 K CB -0.395 32.113 32.500 0.013 0.000 0.722 154 K HN 0.710 nan 8.250 nan 0.000 0.443 155 T N 0.151 114.747 114.554 0.071 0.000 2.951 155 T HA -0.101 4.249 4.350 -0.000 0.000 0.268 155 T C 1.802 176.575 174.700 0.121 0.000 1.073 155 T CA 1.094 63.243 62.100 0.083 0.000 1.134 155 T CB -0.044 68.871 68.868 0.077 0.000 0.884 155 T HN 0.281 nan 8.240 nan 0.000 0.479 156 K N 0.735 121.237 120.400 0.170 0.000 2.217 156 K HA 0.023 4.343 4.320 -0.000 0.000 0.202 156 K C 2.133 178.816 176.600 0.137 0.000 1.051 156 K CA 1.179 57.585 56.287 0.199 0.000 0.952 156 K CB -0.159 32.539 32.500 0.330 0.000 0.736 156 K HN 0.405 nan 8.250 nan 0.000 0.453 157 E N 1.101 121.365 120.200 0.106 0.000 2.077 157 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 157 E C 1.994 178.673 176.600 0.132 0.000 0.989 157 E CA 1.154 57.610 56.400 0.094 0.000 0.800 157 E CB -0.038 29.701 29.700 0.065 0.000 0.746 157 E HN 0.276 nan 8.360 nan 0.000 0.452 158 L N 0.279 121.590 121.223 0.146 0.000 1.989 158 L HA -0.252 4.088 4.340 -0.000 0.000 0.211 158 L C 2.570 179.618 176.870 0.297 0.000 1.071 158 L CA 1.229 56.204 54.840 0.225 0.000 0.749 158 L CB -0.574 41.549 42.059 0.106 0.000 0.890 158 L HN 0.216 nan 8.230 nan 0.000 0.431 159 A N -0.580 122.349 122.820 0.182 0.000 1.892 159 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 159 A C 2.188 179.886 177.584 0.191 0.000 1.188 159 A CA 1.759 53.899 52.037 0.172 0.000 0.631 159 A CB -0.524 18.543 19.000 0.112 0.000 0.822 159 A HN 0.409 nan 8.150 nan 0.000 0.447 160 E N -0.759 119.532 120.200 0.151 0.000 2.058 160 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 160 E C 2.280 178.943 176.600 0.105 0.000 0.997 160 E CA 1.477 57.943 56.400 0.109 0.000 0.801 160 E CB -0.255 29.495 29.700 0.083 0.000 0.746 160 E HN 0.645 nan 8.360 nan 0.000 0.450 161 R N -0.452 120.122 120.500 0.124 0.000 2.096 161 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 161 R C 1.714 177.988 176.300 -0.043 0.000 1.127 161 R CA 1.154 57.256 56.100 0.004 0.000 0.968 161 R CB -0.114 30.145 30.300 -0.068 0.000 0.861 161 R HN 0.071 nan 8.270 nan 0.000 0.440 162 F N -0.075 119.971 119.950 0.160 0.000 2.693 162 F HA 0.146 4.672 4.527 -0.000 0.000 0.303 162 F C 1.935 177.878 175.800 0.239 0.000 1.097 162 F CA -0.305 57.854 58.000 0.265 0.000 1.330 162 F CB 0.334 39.410 39.000 0.126 0.000 1.067 162 F HN 0.023 nan 8.300 nan 0.000 0.565 163 Q N 1.469 121.401 119.800 0.221 0.000 2.124 163 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 163 Q C -0.683 175.307 176.000 -0.016 0.000 0.977 163 Q CA 1.739 57.601 55.803 0.099 0.000 0.850 163 Q CB -1.325 27.445 28.738 0.053 0.000 0.901 163 Q HN 0.158 nan 8.270 nan 0.000 0.429 164 P HA -0.092 nan 4.420 nan 0.000 0.230 164 P C -0.198 176.800 177.300 -0.504 0.000 1.158 164 P CA 1.074 63.909 63.100 -0.443 0.000 0.769 164 P CB -0.035 31.213 31.700 -0.754 0.000 0.807 165 Y N -1.665 118.658 120.300 0.038 0.000 2.467 165 Y HA 0.522 5.072 4.550 -0.000 0.000 0.250 165 Y C 1.453 177.382 175.900 0.049 0.000 1.155 165 Y CA 0.060 58.189 58.100 0.048 0.000 1.249 165 Y CB 0.506 39.012 38.460 0.076 0.000 1.146 165 Y HN -0.092 nan 8.280 nan 0.000 0.524 166 G N -0.319 108.569 108.800 0.145 0.000 2.343 166 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.289 166 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.289 166 G C -1.828 173.114 174.900 0.070 0.000 1.295 166 G CA -1.274 43.881 45.100 0.092 0.000 0.869 166 G HN -0.094 nan 8.290 nan 0.000 0.522 167 N N 0.615 119.338 118.700 0.038 0.000 2.406 167 N HA 0.512 5.252 4.740 -0.000 0.000 0.251 167 N C -0.620 174.912 175.510 0.037 0.000 1.069 167 N CA 0.089 53.157 53.050 0.031 0.000 0.947 167 N CB 1.501 39.992 38.487 0.008 0.000 1.111 167 N HN 0.666 nan 8.380 nan 0.000 0.497 168 I N 1.393 121.996 120.570 0.054 0.000 2.692 168 I HA 0.215 4.385 4.170 -0.000 0.000 0.293 168 I C -1.517 174.631 176.117 0.051 0.000 1.200 168 I CA -0.645 60.684 61.300 0.049 0.000 1.036 168 I CB 1.831 39.865 38.000 0.057 0.000 1.258 168 I HN 0.469 nan 8.210 nan 0.000 0.421 169 Q N 6.379 126.201 119.800 0.036 0.000 2.456 169 Q HA 0.864 5.204 4.340 -0.000 0.000 0.283 169 Q C -1.881 174.122 176.000 0.005 0.000 1.084 169 Q CA -1.052 54.765 55.803 0.023 0.000 0.801 169 Q CB 2.541 31.285 28.738 0.010 0.000 1.434 169 Q HN 0.684 nan 8.270 nan 0.000 0.419 170 A N 1.176 123.993 122.820 -0.004 0.000 2.324 170 A HA 0.821 5.141 4.320 -0.000 0.000 0.330 170 A C -0.370 177.136 177.584 -0.130 0.000 1.165 170 A CA -0.348 51.683 52.037 -0.010 0.000 0.813 170 A CB 1.502 20.551 19.000 0.082 0.000 1.197 170 A HN 1.038 nan 8.150 nan 0.000 0.484 171 V N -0.717 119.122 119.914 -0.125 0.000 3.159 171 V HA 0.807 4.927 4.120 -0.000 0.000 0.308 171 V C 0.086 176.117 176.094 -0.106 0.000 1.190 171 V CA -0.518 61.632 62.300 -0.249 0.000 1.037 171 V CB 1.194 32.922 31.823 -0.158 0.000 1.060 171 V HN 1.038 nan 8.190 nan 0.000 0.437 172 S N 1.031 116.658 115.700 -0.122 0.000 2.579 172 S HA 0.252 4.722 4.470 -0.000 0.000 0.275 172 S C 0.974 175.592 174.600 0.031 0.000 1.345 172 S CA -0.003 58.242 58.200 0.075 0.000 1.031 172 S CB 0.648 63.923 63.200 0.126 0.000 0.892 172 S HN 0.926 nan 8.310 nan 0.000 0.529 173 M N 2.746 122.378 119.600 0.052 0.000 2.260 173 M HA -0.121 4.359 4.480 -0.000 0.000 0.261 173 M C 0.889 177.204 176.300 0.025 0.000 1.066 173 M CA 1.934 57.253 55.300 0.031 0.000 1.082 173 M CB -0.769 31.854 32.600 0.037 0.000 1.388 173 M HN 0.793 nan 8.290 nan 0.000 0.419 174 D N -2.918 117.500 120.400 0.030 0.000 2.349 174 D HA 0.092 4.732 4.640 -0.000 0.000 0.214 174 D C 0.587 176.896 176.300 0.014 0.000 1.063 174 D CA 0.166 54.181 54.000 0.025 0.000 0.847 174 D CB -0.169 40.650 40.800 0.031 0.000 0.933 174 D HN 0.129 nan 8.370 nan 0.000 0.513 175 S N 0.145 115.843 115.700 -0.003 0.000 2.562 175 S HA 0.286 4.755 4.470 -0.000 0.000 0.246 175 S C 0.361 174.948 174.600 -0.020 0.000 1.056 175 S CA -0.575 57.611 58.200 -0.024 0.000 1.042 175 S CB -0.145 63.012 63.200 -0.071 0.000 0.822 175 S HN 0.267 nan 8.310 nan 0.000 0.465 176 I N 3.607 124.181 120.570 0.006 0.000 2.517 176 I HA 0.136 4.306 4.170 -0.000 0.000 0.285 176 I C -2.215 173.950 176.117 0.080 0.000 1.106 176 I CA -1.943 59.378 61.300 0.035 0.000 1.402 176 I CB 0.345 38.360 38.000 0.026 0.000 1.399 176 I HN -0.015 nan 8.210 nan 0.000 0.535 177 P HA -0.009 nan 4.420 nan 0.000 0.262 177 P C -0.320 177.038 177.300 0.098 0.000 1.182 177 P CA -0.131 63.018 63.100 0.081 0.000 0.761 177 P CB 0.454 32.202 31.700 0.079 0.000 0.795 178 L N 4.982 126.220 121.223 0.024 0.000 2.433 178 L HA 0.167 4.507 4.340 -0.000 0.000 0.284 178 L C 0.282 177.104 176.870 -0.080 0.000 1.120 178 L CA 0.466 55.311 54.840 0.007 0.000 0.879 178 L CB -0.553 41.505 42.059 -0.002 0.000 1.232 178 L HN 0.625 nan 8.230 nan 0.000 0.454 179 Q N 1.781 121.497 119.800 -0.139 0.000 2.756 179 Q HA 0.298 4.637 4.340 -0.000 0.000 0.295 179 Q C -1.093 174.690 176.000 -0.362 0.000 0.903 179 Q CA -0.960 54.664 55.803 -0.298 0.000 0.768 179 Q CB 0.964 29.414 28.738 -0.479 0.000 1.472 179 Q HN 0.213 nan 8.270 nan 0.000 0.416 180 T N 1.703 116.061 114.554 -0.326 0.000 2.870 180 T HA 0.276 4.626 4.350 -0.000 0.000 0.300 180 T C -1.211 173.239 174.700 -0.417 0.000 0.989 180 T CA 0.378 62.335 62.100 -0.239 0.000 1.139 180 T CB -0.158 68.614 68.868 -0.160 0.000 0.920 180 T HN 0.289 nan 8.240 nan 0.000 0.537 181 Y N 1.644 121.897 120.300 -0.078 0.000 2.352 181 Y HA 0.259 4.809 4.550 -0.000 0.000 0.339 181 Y C 1.464 177.286 175.900 -0.130 0.000 0.992 181 Y CA -0.883 57.175 58.100 -0.070 0.000 1.100 181 Y CB 1.221 39.641 38.460 -0.067 0.000 1.192 181 Y HN 0.677 nan 8.280 nan 0.000 0.458 182 D N 1.963 122.379 120.400 0.027 0.000 2.224 182 D HA -0.043 4.597 4.640 -0.000 0.000 0.205 182 D C -0.237 175.953 176.300 -0.185 0.000 0.965 182 D CA 1.225 55.175 54.000 -0.083 0.000 0.852 182 D CB 0.610 41.387 40.800 -0.038 0.000 0.947 182 D HN 0.183 nan 8.370 nan 0.000 0.494 183 L N 0.764 121.923 121.223 -0.106 0.000 2.464 183 L HA 0.317 4.657 4.340 -0.000 0.000 0.266 183 L C -1.397 175.396 176.870 -0.129 0.000 0.965 183 L CA -0.795 53.945 54.840 -0.167 0.000 0.833 183 L CB 2.463 44.487 42.059 -0.058 0.000 1.296 183 L HN -0.366 nan 8.230 nan 0.000 0.405 184 V N 6.396 126.186 119.914 -0.207 0.000 2.409 184 V HA 0.532 4.652 4.120 -0.000 0.000 0.291 184 V C -0.105 176.040 176.094 0.086 0.000 1.020 184 V CA -0.372 61.882 62.300 -0.078 0.000 0.848 184 V CB 1.609 33.411 31.823 -0.035 0.000 0.990 184 V HN 0.596 nan 8.190 nan 0.000 0.430 185 I N 4.101 124.695 120.570 0.041 0.000 2.378 185 I HA 0.383 4.553 4.170 -0.000 0.000 0.291 185 I C -0.085 175.974 176.117 -0.097 0.000 0.992 185 I CA -0.546 60.788 61.300 0.058 0.000 1.154 185 I CB 1.784 39.808 38.000 0.041 0.000 1.315 185 I HN 0.539 nan 8.210 nan 0.000 0.448 186 N N 4.954 123.484 118.700 -0.284 0.000 2.420 186 N HA 0.360 5.100 4.740 -0.000 0.000 0.249 186 N C 0.301 175.666 175.510 -0.242 0.000 1.033 186 N CA -0.098 52.637 53.050 -0.525 0.000 0.944 186 N CB 1.480 39.176 38.487 -1.318 0.000 1.113 186 N HN 0.719 nan 8.380 nan 0.000 0.502 187 A N 2.596 125.320 122.820 -0.160 0.000 2.348 187 A HA 0.155 4.475 4.320 -0.000 0.000 0.224 187 A C 0.532 178.068 177.584 -0.080 0.000 1.227 187 A CA -0.073 51.911 52.037 -0.089 0.000 0.885 187 A CB -0.236 18.720 19.000 -0.073 0.000 0.933 187 A HN 0.554 nan 8.150 nan 0.000 0.506 188 T N 1.817 116.309 114.554 -0.104 0.000 2.817 188 T HA 0.281 4.631 4.350 -0.000 0.000 0.295 188 T C 0.393 175.063 174.700 -0.050 0.000 0.958 188 T CA 0.426 62.486 62.100 -0.067 0.000 1.157 188 T CB 0.611 69.442 68.868 -0.062 0.000 0.898 188 T HN 0.220 nan 8.240 nan 0.000 0.536 189 S N 1.961 117.641 115.700 -0.032 0.000 2.646 189 S HA 0.555 5.025 4.470 -0.000 0.000 0.276 189 S C 0.471 175.060 174.600 -0.018 0.000 1.222 189 S CA -0.895 57.292 58.200 -0.022 0.000 1.014 189 S CB 0.911 64.100 63.200 -0.018 0.000 0.991 189 S HN 0.845 nan 8.310 nan 0.000 0.533 190 A N 2.010 124.821 122.820 -0.015 0.000 2.437 190 A HA 0.627 4.947 4.320 -0.000 0.000 0.303 190 A C 0.570 178.146 177.584 -0.014 0.000 1.324 190 A CA -0.069 51.961 52.037 -0.012 0.000 0.983 190 A CB -0.835 18.157 19.000 -0.013 0.000 1.142 190 A HN 0.918 nan 8.150 nan 0.000 0.541 198 S N -0.726 115.004 115.700 0.049 0.000 2.607 198 S HA 0.824 5.294 4.470 -0.000 0.000 0.303 198 S C -0.660 173.977 174.600 0.061 0.000 1.086 198 S CA -0.607 57.627 58.200 0.057 0.000 0.995 198 S CB 1.483 64.698 63.200 0.025 0.000 1.084 198 S HN 1.459 nan 8.310 nan 0.000 0.507 199 V N 1.740 121.699 119.914 0.075 0.000 2.732 199 V HA 0.372 4.492 4.120 -0.000 0.000 0.310 199 V C 0.033 176.152 176.094 0.043 0.000 1.053 199 V CA -0.786 61.560 62.300 0.075 0.000 0.957 199 V CB 1.637 33.541 31.823 0.134 0.000 1.018 199 V HN 1.058 nan 8.190 nan 0.000 0.452 200 D N 2.482 122.905 120.400 0.039 0.000 2.586 200 D HA 0.017 4.657 4.640 -0.000 0.000 0.234 200 D C 1.079 177.392 176.300 0.022 0.000 1.132 200 D CA 0.772 54.788 54.000 0.026 0.000 0.860 200 D CB 1.552 42.369 40.800 0.029 0.000 1.159 200 D HN 0.669 nan 8.370 nan 0.000 0.490 201 A N 5.055 127.876 122.820 0.003 0.000 2.019 201 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 201 A C 1.878 179.469 177.584 0.011 0.000 1.164 201 A CA 1.038 53.067 52.037 -0.013 0.000 0.644 201 A CB -0.262 18.721 19.000 -0.029 0.000 0.805 201 A HN 0.635 nan 8.150 nan 0.000 0.449 202 E N -0.120 120.093 120.200 0.021 0.000 2.204 202 E HA -0.121 4.229 4.350 -0.000 0.000 0.195 202 E C 1.847 178.482 176.600 0.059 0.000 0.990 202 E CA 0.776 57.197 56.400 0.034 0.000 0.821 202 E CB -0.275 29.442 29.700 0.028 0.000 0.750 202 E HN 0.764 nan 8.360 nan 0.000 0.477 203 I N 0.404 121.013 120.570 0.063 0.000 2.233 203 I HA -0.227 3.943 4.170 -0.000 0.000 0.243 203 I C 2.340 178.536 176.117 0.132 0.000 1.093 203 I CA 0.656 62.007 61.300 0.086 0.000 1.380 203 I CB -0.166 37.875 38.000 0.069 0.000 1.067 203 I HN 0.055 nan 8.210 nan 0.000 0.413 204 L N 0.368 121.667 121.223 0.127 0.000 2.083 204 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 204 L C 2.361 179.385 176.870 0.257 0.000 1.083 204 L CA 1.011 55.974 54.840 0.205 0.000 0.752 204 L CB -0.661 41.396 42.059 -0.002 0.000 0.899 204 L HN 0.163 nan 8.230 nan 0.000 0.433 205 K N 0.569 121.048 120.400 0.131 0.000 2.442 205 K HA -0.067 4.253 4.320 -0.000 0.000 0.198 205 K C 1.857 178.553 176.600 0.160 0.000 1.044 205 K CA 0.920 57.284 56.287 0.128 0.000 0.948 205 K CB -0.288 32.246 32.500 0.058 0.000 0.762 205 K HN 0.394 nan 8.250 nan 0.000 0.472 206 L N -0.288 121.042 121.223 0.180 0.000 2.478 206 L HA 0.014 4.354 4.340 -0.000 0.000 0.223 206 L C 1.292 178.255 176.870 0.155 0.000 1.140 206 L CA 0.041 54.981 54.840 0.167 0.000 0.842 206 L CB -0.308 41.902 42.059 0.252 0.000 0.953 206 L HN 0.012 nan 8.230 nan 0.000 0.452 207 G N -1.444 107.450 108.800 0.155 0.000 2.412 207 G HA2 0.369 4.329 3.960 -0.000 0.000 0.318 207 G HA3 0.369 4.329 3.960 -0.000 0.000 0.318 207 G C 0.344 175.129 174.900 -0.193 0.000 1.146 207 G CA -0.290 44.721 45.100 -0.148 0.000 0.882 207 G HN -0.015 nan 8.290 nan 0.000 0.501 208 S N -0.456 115.036 115.700 -0.348 0.000 2.505 208 S HA 0.531 5.001 4.470 -0.000 0.000 0.216 208 S C 0.697 175.043 174.600 -0.424 0.000 1.018 208 S CA 0.522 58.574 58.200 -0.247 0.000 0.911 208 S CB 0.556 63.639 63.200 -0.196 0.000 0.818 208 S HN 1.128 nan 8.310 nan 0.000 0.497 209 A N 1.036 123.365 122.820 -0.819 0.000 2.574 209 A HA 0.783 5.103 4.320 -0.000 0.000 0.297 209 A C -1.904 175.055 177.584 -1.042 0.000 1.062 209 A CA -0.616 50.828 52.037 -0.988 0.000 0.686 209 A CB 0.963 18.995 19.000 -1.613 0.000 1.285 209 A HN 0.198 nan 8.150 nan 0.000 0.403 210 F N 0.608 120.439 119.950 -0.197 0.000 2.562 210 F HA 0.526 5.053 4.527 -0.000 0.000 0.319 210 F C -0.827 175.268 175.800 0.492 0.000 1.154 210 F CA -0.340 57.780 58.000 0.199 0.000 0.931 210 F CB 1.995 41.099 39.000 0.173 0.000 1.198 210 F HN 0.604 nan 8.300 nan 0.000 0.444 211 Y N 2.864 123.470 120.300 0.509 0.000 2.331 211 Y HA 0.403 4.953 4.550 -0.000 0.000 0.334 211 Y C -0.889 175.178 175.900 0.279 0.000 0.960 211 Y CA -0.849 57.522 58.100 0.451 0.000 1.130 211 Y CB 0.987 39.677 38.460 0.384 0.000 1.164 211 Y HN 0.529 nan 8.280 nan 0.000 0.458 212 D N 5.426 125.815 120.400 -0.019 0.000 2.232 212 D HA 0.196 4.835 4.640 -0.000 0.000 0.242 212 D C 0.535 176.763 176.300 -0.120 0.000 1.093 212 D CA -0.133 53.843 54.000 -0.039 0.000 0.845 212 D CB 1.462 42.329 40.800 0.110 0.000 1.124 212 D HN 0.798 nan 8.370 nan 0.000 0.467 213 M N 1.313 120.925 119.600 0.021 0.000 2.492 213 M HA -0.046 4.434 4.480 -0.000 0.000 0.262 213 M C 0.975 177.340 176.300 0.107 0.000 1.090 213 M CA 0.727 56.097 55.300 0.118 0.000 1.110 213 M CB 0.248 32.917 32.600 0.116 0.000 1.407 213 M HN 0.303 nan 8.290 nan 0.000 0.470 214 Q N -0.082 119.763 119.800 0.075 0.000 2.199 214 Q HA 0.367 4.707 4.340 -0.000 0.000 0.232 214 Q C -1.152 174.972 176.000 0.206 0.000 0.969 214 Q CA -0.242 55.635 55.803 0.124 0.000 0.925 214 Q CB 1.711 30.473 28.738 0.039 0.000 1.198 214 Q HN 0.308 nan 8.270 nan 0.000 0.494 215 Y N -2.441 117.894 120.300 0.058 0.000 2.625 215 Y HA 0.828 5.378 4.550 -0.000 0.000 0.338 215 Y C -1.726 174.204 175.900 0.051 0.000 1.123 215 Y CA -1.226 56.915 58.100 0.068 0.000 1.046 215 Y CB 1.248 39.794 38.460 0.144 0.000 1.299 215 Y HN 0.557 nan 8.280 nan 0.000 0.464 216 A N 1.859 124.648 122.820 -0.052 0.000 2.475 216 A HA 0.604 4.924 4.320 -0.000 0.000 0.301 216 A C -1.516 176.036 177.584 -0.052 0.000 1.059 216 A CA -1.457 50.482 52.037 -0.163 0.000 0.710 216 A CB 1.340 20.290 19.000 -0.083 0.000 1.288 216 A HN 0.722 nan 8.150 nan 0.000 0.408 217 K N 1.344 121.692 120.400 -0.086 0.000 2.382 217 K HA 0.379 4.699 4.320 -0.000 0.000 0.286 217 K C 1.240 177.820 176.600 -0.035 0.000 1.062 217 K CA 0.943 57.208 56.287 -0.037 0.000 1.000 217 K CB 0.148 32.623 32.500 -0.041 0.000 0.954 217 K HN 1.528 nan 8.250 nan 0.000 0.470 218 G N 2.537 111.315 108.800 -0.037 0.000 2.708 218 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.229 218 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.229 218 G C 0.648 175.533 174.900 -0.025 0.000 1.236 218 G CA 0.664 45.742 45.100 -0.038 0.000 0.749 218 G HN 0.691 nan 8.290 nan 0.000 0.515 219 T N -1.091 113.452 114.554 -0.018 0.000 2.946 219 T HA 0.621 4.971 4.350 -0.000 0.000 0.295 219 T C -0.403 174.300 174.700 0.004 0.000 1.143 219 T CA 0.169 62.264 62.100 -0.010 0.000 0.944 219 T CB 1.329 70.189 68.868 -0.013 0.000 1.800 219 T HN 0.176 nan 8.240 nan 0.000 0.590 220 D N 1.381 121.785 120.400 0.006 0.000 2.217 220 D HA 0.461 5.101 4.640 -0.000 0.000 0.248 220 D C 0.270 176.584 176.300 0.023 0.000 1.008 220 D CA -0.280 53.733 54.000 0.021 0.000 0.914 220 D CB 1.581 42.388 40.800 0.012 0.000 1.182 220 D HN 0.806 nan 8.370 nan 0.000 0.451 221 T N -1.780 112.803 114.554 0.047 0.000 2.849 221 T HA 0.282 4.632 4.350 -0.000 0.000 0.284 221 T C -1.852 172.885 174.700 0.062 0.000 1.004 221 T CA -1.351 60.781 62.100 0.054 0.000 1.021 221 T CB 1.288 70.208 68.868 0.087 0.000 1.013 221 T HN -0.014 nan 8.240 nan 0.000 0.527 222 P HA -0.021 nan 4.420 nan 0.000 0.216 222 P C 1.236 178.586 177.300 0.083 0.000 1.150 222 P CA 0.717 63.850 63.100 0.055 0.000 0.837 222 P CB -0.128 31.605 31.700 0.056 0.000 0.786 223 F N 0.088 120.034 119.950 -0.006 0.000 2.102 223 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 223 F C 1.931 177.720 175.800 -0.018 0.000 1.105 223 F CA 1.354 59.352 58.000 -0.003 0.000 1.239 223 F CB -0.445 38.569 39.000 0.023 0.000 0.991 223 F HN -0.258 nan 8.300 nan 0.000 0.474 224 I N 0.879 121.482 120.570 0.055 0.000 2.226 224 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 224 I C 2.761 178.804 176.117 -0.124 0.000 1.100 224 I CA 1.415 62.686 61.300 -0.049 0.000 1.374 224 I CB -2.135 35.910 38.000 0.075 0.000 1.057 224 I HN 0.268 nan 8.210 nan 0.000 0.413 225 A N 0.677 123.452 122.820 -0.074 0.000 1.902 225 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 225 A C 2.312 179.817 177.584 -0.131 0.000 1.181 225 A CA 1.459 53.449 52.037 -0.078 0.000 0.623 225 A CB -0.955 18.020 19.000 -0.041 0.000 0.818 225 A HN 0.369 nan 8.150 nan 0.000 0.443 226 L N -0.012 121.111 121.223 -0.167 0.000 2.042 226 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 226 L C 2.480 179.166 176.870 -0.307 0.000 1.076 226 L CA 2.180 56.894 54.840 -0.210 0.000 0.749 226 L CB -1.033 40.898 42.059 -0.214 0.000 0.893 226 L HN 0.482 nan 8.230 nan 0.000 0.432 227 C N -0.163 118.863 119.300 -0.457 0.000 2.413 227 C HA -0.166 4.294 4.460 -0.000 0.000 0.277 227 C C 2.680 177.462 174.990 -0.346 0.000 1.228 227 C CA 1.085 59.768 59.018 -0.558 0.000 1.731 227 C CB -0.911 26.376 27.740 -0.755 0.000 2.042 227 C HN 0.528 nan 8.230 nan 0.000 0.468 228 K N 0.852 121.113 120.400 -0.231 0.000 2.032 228 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 228 K C 2.135 178.662 176.600 -0.122 0.000 1.048 228 K CA 1.808 58.011 56.287 -0.139 0.000 0.927 228 K CB -0.502 31.946 32.500 -0.085 0.000 0.712 228 K HN 0.375 nan 8.250 nan 0.000 0.441 229 S N 1.375 117.002 115.700 -0.122 0.000 2.419 229 S HA -0.073 4.397 4.470 -0.000 0.000 0.235 229 S C 1.755 176.294 174.600 -0.102 0.000 1.019 229 S CA 0.948 59.090 58.200 -0.096 0.000 0.982 229 S CB -0.117 63.029 63.200 -0.089 0.000 0.789 229 S HN 0.223 nan 8.310 nan 0.000 0.490 230 L N 0.081 121.218 121.223 -0.143 0.000 2.558 230 L HA 0.197 4.537 4.340 -0.000 0.000 0.225 230 L C 1.733 178.535 176.870 -0.113 0.000 1.128 230 L CA 0.480 55.240 54.840 -0.134 0.000 0.868 230 L CB -0.221 41.729 42.059 -0.183 0.000 1.006 230 L HN 0.506 nan 8.230 nan 0.000 0.454 231 G N 0.305 109.039 108.800 -0.111 0.000 2.176 231 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.232 231 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.232 231 G C 0.196 175.046 174.900 -0.083 0.000 0.986 231 G CA -0.418 44.636 45.100 -0.076 0.000 0.643 231 G HN 0.193 nan 8.290 nan 0.000 0.522 232 L N 1.839 122.964 121.223 -0.163 0.000 2.334 232 L HA 0.421 4.761 4.340 -0.000 0.000 0.286 232 L C 1.671 178.464 176.870 -0.128 0.000 1.108 232 L CA 0.422 55.146 54.840 -0.193 0.000 0.875 232 L CB 1.075 42.791 42.059 -0.573 0.000 1.246 232 L HN 0.200 nan 8.230 nan 0.000 0.439 233 T N 0.342 114.895 114.554 -0.002 0.000 3.067 233 T HA -0.012 4.338 4.350 -0.000 0.000 0.257 233 T C 0.979 175.757 174.700 0.129 0.000 1.105 233 T CA 0.263 62.389 62.100 0.043 0.000 1.104 233 T CB -0.078 68.817 68.868 0.045 0.000 0.925 233 T HN 0.385 nan 8.240 nan 0.000 0.498 234 N N 2.160 120.970 118.700 0.183 0.000 2.663 234 N HA 0.297 5.037 4.740 -0.000 0.000 0.250 234 N C -0.818 174.921 175.510 0.380 0.000 1.129 234 N CA -0.227 52.977 53.050 0.256 0.000 0.995 234 N CB 0.431 38.982 38.487 0.108 0.000 1.324 234 N HN 0.300 nan 8.380 nan 0.000 0.512 235 V N -0.677 119.522 119.914 0.475 0.000 2.962 235 V HA 0.857 4.977 4.120 -0.000 0.000 0.313 235 V C -0.285 176.135 176.094 0.542 0.000 1.099 235 V CA -0.907 61.711 62.300 0.530 0.000 0.971 235 V CB 1.695 33.675 31.823 0.261 0.000 1.028 235 V HN 0.282 nan 8.190 nan 0.000 0.430 236 S N 1.219 117.206 115.700 0.479 0.000 2.536 236 S HA 0.627 5.097 4.470 -0.000 0.000 0.271 236 S C -1.185 173.371 174.600 -0.072 0.000 1.134 236 S CA -0.251 58.048 58.200 0.165 0.000 0.897 236 S CB 1.819 65.041 63.200 0.037 0.000 1.094 236 S HN 1.330 nan 8.310 nan 0.000 0.473 237 D N 1.775 122.125 120.400 -0.084 0.000 2.506 237 D HA 0.471 5.111 4.640 -0.000 0.000 0.272 237 D C 1.026 177.129 176.300 -0.329 0.000 1.214 237 D CA -0.280 53.652 54.000 -0.113 0.000 1.067 237 D CB -0.006 40.858 40.800 0.106 0.000 1.117 237 D HN 0.600 nan 8.370 nan 0.000 0.578 238 G N -1.723 107.008 108.800 -0.115 0.000 3.523 238 G HA2 0.027 3.987 3.960 -0.000 0.000 0.270 238 G HA3 0.027 3.987 3.960 -0.000 0.000 0.270 238 G C 0.475 175.404 174.900 0.049 0.000 1.134 238 G CA -0.462 44.619 45.100 -0.032 0.000 0.825 238 G HN 0.347 nan 8.290 nan 0.000 0.534 239 F N 2.244 122.105 119.950 -0.149 0.000 2.126 239 F HA -0.031 4.496 4.527 -0.000 0.000 0.299 239 F C 2.355 178.097 175.800 -0.098 0.000 1.096 239 F CA 1.784 59.577 58.000 -0.344 0.000 1.255 239 F CB -0.283 38.564 39.000 -0.256 0.000 0.997 239 F HN 0.152 nan 8.300 nan 0.000 0.479 240 G N 0.134 108.881 108.800 -0.087 0.000 2.442 240 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.219 240 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.219 240 G C 1.756 176.566 174.900 -0.150 0.000 1.141 240 G CA 0.856 45.778 45.100 -0.297 0.000 0.763 240 G HN 0.473 nan 8.290 nan 0.000 0.554 241 M N -0.297 119.261 119.600 -0.070 0.000 2.117 241 M HA 0.005 4.485 4.480 -0.000 0.000 0.262 241 M C 2.401 178.610 176.300 -0.152 0.000 1.065 241 M CA 1.369 56.620 55.300 -0.081 0.000 1.114 241 M CB -0.148 32.502 32.600 0.083 0.000 1.361 241 M HN 0.243 nan 8.290 nan 0.000 0.408 242 L N 0.200 121.309 121.223 -0.191 0.000 1.989 242 L HA -0.172 4.168 4.340 -0.000 0.000 0.211 242 L C 2.108 178.825 176.870 -0.256 0.000 1.071 242 L CA 1.713 56.421 54.840 -0.221 0.000 0.749 242 L CB -0.627 41.242 42.059 -0.317 0.000 0.890 242 L HN 0.187 nan 8.230 nan 0.000 0.431 243 V N -0.108 119.598 119.914 -0.347 0.000 2.358 243 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 243 V C 2.769 178.776 176.094 -0.146 0.000 1.047 243 V CA 1.516 63.695 62.300 -0.201 0.000 1.035 243 V CB -1.343 30.424 31.823 -0.094 0.000 0.658 243 V HN 0.608 nan 8.190 nan 0.000 0.452 244 A N 0.802 123.430 122.820 -0.320 0.000 1.908 244 A HA -0.304 4.016 4.320 -0.000 0.000 0.218 244 A C 2.285 179.662 177.584 -0.346 0.000 1.181 244 A CA 2.110 53.722 52.037 -0.708 0.000 0.627 244 A CB -0.556 17.780 19.000 -1.107 0.000 0.818 244 A HN 0.761 nan 8.150 nan 0.000 0.445 245 Q N -0.833 118.861 119.800 -0.178 0.000 2.167 245 Q HA 0.061 4.401 4.340 -0.000 0.000 0.202 245 Q C 1.984 177.953 176.000 -0.052 0.000 0.970 245 Q CA 1.418 57.193 55.803 -0.047 0.000 0.855 245 Q CB -0.445 28.266 28.738 -0.045 0.000 0.911 245 Q HN 0.483 nan 8.270 nan 0.000 0.438 246 A N 1.537 124.304 122.820 -0.088 0.000 1.929 246 A HA 0.089 4.409 4.320 -0.000 0.000 0.216 246 A C 2.418 179.963 177.584 -0.065 0.000 1.176 246 A CA 1.372 53.371 52.037 -0.063 0.000 0.628 246 A CB -0.828 18.127 19.000 -0.075 0.000 0.816 246 A HN 0.549 nan 8.150 nan 0.000 0.444 247 A N -0.995 121.743 122.820 -0.138 0.000 1.902 247 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 247 A C 2.051 179.569 177.584 -0.110 0.000 1.181 247 A CA 1.622 53.564 52.037 -0.159 0.000 0.623 247 A CB -0.898 17.944 19.000 -0.263 0.000 0.818 247 A HN 0.634 nan 8.150 nan 0.000 0.443 248 H N -0.002 119.029 119.070 -0.066 0.000 2.389 248 H HA -0.044 4.512 4.556 -0.000 0.000 0.299 248 H C 2.529 177.785 175.328 -0.120 0.000 1.081 248 H CA 1.573 57.593 56.048 -0.046 0.000 1.345 248 H CB -0.311 29.395 29.762 -0.093 0.000 1.393 248 H HN 0.486 nan 8.280 nan 0.000 0.520 249 S N 0.618 116.237 115.700 -0.135 0.000 2.368 249 S HA -0.139 4.331 4.470 -0.000 0.000 0.225 249 S C 1.998 176.152 174.600 -0.743 0.000 1.030 249 S CA 0.902 58.754 58.200 -0.580 0.000 0.999 249 S CB -0.483 62.300 63.200 -0.696 0.000 0.844 249 S HN 0.306 nan 8.310 nan 0.000 0.459 250 F N 2.160 121.888 119.950 -0.369 0.000 2.069 250 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 250 F C 2.378 178.197 175.800 0.032 0.000 1.113 250 F CA 2.110 60.076 58.000 -0.056 0.000 1.214 250 F CB -0.589 38.415 39.000 0.007 0.000 0.978 250 F HN 0.337 nan 8.300 nan 0.000 0.474 251 H N -0.415 118.744 119.070 0.148 0.000 2.390 251 H HA -0.228 4.328 4.556 -0.000 0.000 0.298 251 H C 2.242 177.572 175.328 0.004 0.000 1.106 251 H CA 1.603 57.709 56.048 0.097 0.000 1.297 251 H CB -0.205 29.618 29.762 0.101 0.000 1.375 251 H HN 0.416 nan 8.280 nan 0.000 0.509 252 L N 0.323 121.455 121.223 -0.151 0.000 2.017 252 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 252 L C 2.057 178.902 176.870 -0.042 0.000 1.073 252 L CA 1.474 56.199 54.840 -0.192 0.000 0.745 252 L CB -0.728 41.214 42.059 -0.195 0.000 0.894 252 L HN 0.328 nan 8.230 nan 0.000 0.432 253 W N -0.068 121.208 121.300 -0.040 0.000 2.418 253 W HA -0.007 4.653 4.660 -0.000 0.000 0.292 253 W C 2.559 179.009 176.519 -0.115 0.000 1.213 253 W CA 0.593 57.910 57.345 -0.047 0.000 1.283 253 W CB -0.649 28.698 29.460 -0.188 0.000 1.119 253 W HN 0.175 nan 8.180 nan 0.000 0.542 254 R N -1.118 119.367 120.500 -0.026 0.000 2.254 254 R HA 0.166 4.506 4.340 -0.000 0.000 0.193 254 R C 1.634 177.954 176.300 0.034 0.000 0.929 254 R CA 1.008 57.053 56.100 -0.091 0.000 1.038 254 R CB -0.111 29.913 30.300 -0.460 0.000 1.009 254 R HN 0.214 nan 8.270 nan 0.000 0.512 255 G N 1.218 110.065 108.800 0.078 0.000 2.157 255 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.248 255 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.248 255 G C -0.135 174.942 174.900 0.295 0.000 0.979 255 G CA 0.365 45.541 45.100 0.126 0.000 0.650 255 G HN 0.298 nan 8.290 nan 0.000 0.529 256 V N 0.274 120.413 119.914 0.375 0.000 2.577 256 V HA 0.828 4.948 4.120 -0.000 0.000 0.303 256 V C -0.003 176.241 176.094 0.250 0.000 1.042 256 V CA -0.758 61.718 62.300 0.292 0.000 0.872 256 V CB 1.651 33.613 31.823 0.232 0.000 0.998 256 V HN 0.547 nan 8.190 nan 0.000 0.423 257 M N 10.654 130.170 119.600 -0.139 0.000 2.193 257 M HA 0.542 5.022 4.480 -0.000 0.000 0.342 257 M C -2.259 173.976 176.300 -0.108 0.000 1.413 257 M CA -1.572 53.546 55.300 -0.303 0.000 1.191 257 M CB 0.435 32.690 32.600 -0.575 0.000 1.633 257 M HN 0.534 nan 8.290 nan 0.000 0.458 258 P HA 0.037 nan 4.420 nan 0.000 0.274 258 P C -0.931 176.298 177.300 -0.119 0.000 1.264 258 P CA -0.190 62.818 63.100 -0.154 0.000 0.795 258 P CB 0.396 31.880 31.700 -0.361 0.000 1.064 259 D N 0.175 120.505 120.400 -0.116 0.000 2.479 259 D HA 0.032 4.672 4.640 -0.000 0.000 0.218 259 D C 0.606 176.870 176.300 -0.059 0.000 1.131 259 D CA -0.358 53.597 54.000 -0.075 0.000 0.916 259 D CB -0.010 40.742 40.800 -0.080 0.000 1.022 259 D HN 0.163 nan 8.370 nan 0.000 0.515 260 F N 4.858 124.714 119.950 -0.156 0.000 2.051 260 F HA -0.226 4.301 4.527 -0.000 0.000 0.296 260 F C 2.000 177.764 175.800 -0.061 0.000 1.122 260 F CA 1.955 59.866 58.000 -0.149 0.000 1.201 260 F CB -0.822 38.054 39.000 -0.206 0.000 0.978 260 F HN 0.224 nan 8.300 nan 0.000 0.472 261 V N -0.023 119.529 119.914 -0.604 0.000 2.370 261 V HA -0.273 3.847 4.120 -0.000 0.000 0.252 261 V C 2.280 178.193 176.094 -0.301 0.000 1.068 261 V CA 2.480 64.426 62.300 -0.590 0.000 1.061 261 V CB -1.911 29.757 31.823 -0.259 0.000 0.656 261 V HN 0.641 nan 8.190 nan 0.000 0.455 262 S N -1.114 114.466 115.700 -0.199 0.000 2.503 262 S HA 0.133 4.603 4.470 -0.000 0.000 0.217 262 S C 1.663 176.191 174.600 -0.120 0.000 0.999 262 S CA 0.846 58.967 58.200 -0.133 0.000 0.914 262 S CB 0.459 63.601 63.200 -0.097 0.000 0.782 262 S HN 0.412 nan 8.310 nan 0.000 0.520 263 V N 0.854 120.695 119.914 -0.122 0.000 2.788 263 V HA 0.042 4.162 4.120 -0.000 0.000 0.251 263 V C 1.974 178.040 176.094 -0.047 0.000 1.068 263 V CA 1.379 63.628 62.300 -0.085 0.000 1.090 263 V CB -0.858 30.914 31.823 -0.086 0.000 0.710 263 V HN 0.691 nan 8.190 nan 0.000 0.467 264 Y N 1.380 121.540 120.300 -0.233 0.000 2.130 264 Y HA -0.191 4.359 4.550 -0.000 0.000 0.287 264 Y C 2.563 178.410 175.900 -0.087 0.000 1.124 264 Y CA 2.129 60.116 58.100 -0.189 0.000 1.118 264 Y CB 0.053 38.233 38.460 -0.468 0.000 0.994 264 Y HN 0.227 nan 8.280 nan 0.000 0.497 265 E N 0.120 120.119 120.200 -0.335 0.000 2.077 265 E HA -0.296 4.054 4.350 -0.000 0.000 0.193 265 E C 2.283 178.730 176.600 -0.253 0.000 0.989 265 E CA 1.372 57.552 56.400 -0.367 0.000 0.800 265 E CB -0.185 29.402 29.700 -0.187 0.000 0.746 265 E HN 0.573 nan 8.360 nan 0.000 0.452 266 Q N 0.460 120.160 119.800 -0.166 0.000 2.096 266 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 266 Q C 2.139 178.073 176.000 -0.110 0.000 0.982 266 Q CA 1.188 56.922 55.803 -0.115 0.000 0.850 266 Q CB -0.078 28.610 28.738 -0.084 0.000 0.901 266 Q HN 0.323 nan 8.270 nan 0.000 0.422 267 L N 0.272 121.436 121.223 -0.097 0.000 2.395 267 L HA -0.075 4.265 4.340 -0.000 0.000 0.218 267 L C 2.355 179.148 176.870 -0.128 0.000 1.130 267 L CA 0.745 55.566 54.840 -0.031 0.000 0.826 267 L CB -0.007 42.142 42.059 0.151 0.000 0.941 267 L HN 0.104 nan 8.230 nan 0.000 0.451 268 K N -0.292 119.949 120.400 -0.264 0.000 2.098 268 K HA -0.182 4.138 4.320 -0.000 0.000 0.203 268 K C 2.066 178.536 176.600 -0.217 0.000 1.051 268 K CA 0.892 56.984 56.287 -0.325 0.000 0.957 268 K CB 0.196 32.419 32.500 -0.462 0.000 0.738 268 K HN 0.043 nan 8.250 nan 0.000 0.447 269 K N 1.171 121.462 120.400 -0.181 0.000 2.015 269 K HA -0.162 4.158 4.320 -0.000 0.000 0.216 269 K C 1.298 177.836 176.600 -0.103 0.000 1.052 269 K CA 2.091 58.303 56.287 -0.125 0.000 0.937 269 K CB -0.356 32.082 32.500 -0.104 0.000 0.719 269 K HN 0.081 nan 8.250 nan 0.000 0.446 270 A N 0.197 122.960 122.820 -0.095 0.000 2.411 270 A HA 0.208 4.528 4.320 -0.000 0.000 0.251 270 A C 1.463 178.999 177.584 -0.080 0.000 1.317 270 A CA -0.181 51.812 52.037 -0.073 0.000 0.904 270 A CB -0.531 18.437 19.000 -0.053 0.000 0.993 270 A HN 0.477 nan 8.150 nan 0.000 0.504 271 M N -0.478 119.051 119.600 -0.118 0.000 2.389 271 M HA 0.140 4.620 4.480 -0.000 0.000 0.256 271 M C -0.033 176.207 176.300 -0.100 0.000 1.189 271 M CA 1.494 56.710 55.300 -0.139 0.000 1.075 271 M CB -0.018 32.424 32.600 -0.263 0.000 1.115 271 M HN 0.300 nan 8.290 nan 0.000 0.481 272 L N 0.000 121.160 121.223 -0.105 0.000 2.949 272 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 272 L CA 0.000 54.798 54.840 -0.070 0.000 0.813 272 L CB 0.000 42.026 42.059 -0.056 0.000 0.961 272 L HN 0.000 nan 8.230 nan 0.000 0.502