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 3c8f_1_A DATA FIRST_RESID 1 DATA SEQUENCE SVIGRIHSFE SCGTVDGPGI RFITFFQGCL MRCLYCHNRD TWDTHGGKEV DATA SEQUENCE TVEDLMKEVV TYRHFMNASG GGVTASGGEA ILQAEFVRDW FRACKKEGIH DATA SEQUENCE TCLDTNGFVR RYDPVIDELL EVTDLVMLDL KQMNDEIHQN LVGVSNHRTL DATA SEQUENCE EFAKYLANKN VKVWIRYVVV PGWSDDDDSA HRLGEFTRDM GNVEKIELLP DATA SEQUENCE YHELGKHKWV AMGEEYKLDG VKPPKKETME RVKGILEQYG HKVMF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.650 174.600 0.084 0.000 1.055 1 S CA 0.000 58.236 58.200 0.060 0.000 1.107 1 S CB 0.000 63.230 63.200 0.051 0.000 0.593 2 V N 3.426 123.406 119.914 0.111 0.000 2.479 2 V HA 0.542 4.647 4.120 -0.025 0.000 0.281 2 V C -1.084 175.167 176.094 0.263 0.000 1.031 2 V CA -0.193 62.208 62.300 0.169 0.000 1.038 2 V CB -0.023 31.914 31.823 0.190 0.000 0.981 2 V HN 0.452 nan 8.190 nan 0.000 0.478 3 I N 6.435 127.109 120.570 0.173 0.000 2.460 3 I HA 0.684 4.840 4.170 -0.025 0.000 0.298 3 I C 0.776 176.823 176.117 -0.117 0.000 0.989 3 I CA 0.258 61.611 61.300 0.089 0.000 1.173 3 I CB 1.682 39.698 38.000 0.026 0.000 1.338 3 I HN 0.673 nan 8.210 nan 0.000 0.456 4 G N 4.642 113.105 108.800 -0.561 0.000 2.417 4 G HA2 0.684 4.629 3.960 -0.025 0.000 0.334 4 G HA3 0.684 4.629 3.960 -0.025 0.000 0.334 4 G C -0.714 173.920 174.900 -0.443 0.000 1.150 4 G CA -0.794 43.748 45.100 -0.930 0.000 0.923 4 G HN 0.475 nan 8.290 nan 0.000 0.485 5 R N 1.081 121.439 120.500 -0.237 0.000 2.288 5 R HA 0.410 4.735 4.340 -0.025 0.000 0.326 5 R C -0.259 175.995 176.300 -0.076 0.000 0.959 5 R CA -0.463 55.566 56.100 -0.118 0.000 0.834 5 R CB 1.539 31.806 30.300 -0.055 0.000 1.157 5 R HN 0.651 nan 8.270 nan 0.000 0.470 6 I N -1.579 118.913 120.570 -0.129 0.000 2.740 6 I HA 0.350 4.506 4.170 -0.025 0.000 0.303 6 I C 0.657 176.755 176.117 -0.032 0.000 1.044 6 I CA -0.876 60.341 61.300 -0.138 0.000 1.064 6 I CB 2.101 39.915 38.000 -0.310 0.000 1.249 6 I HN 0.592 nan 8.210 nan 0.000 0.433 7 H N 3.306 122.338 119.070 -0.063 0.000 2.415 7 H HA 0.242 4.784 4.556 -0.024 0.000 0.297 7 H C 0.503 175.782 175.328 -0.082 0.000 1.048 7 H CA 1.156 57.175 56.048 -0.050 0.000 1.365 7 H CB 0.373 30.128 29.762 -0.012 0.000 1.421 7 H HN 0.907 nan 8.280 nan 0.000 0.533 8 S N -1.631 114.034 115.700 -0.060 0.000 2.655 8 S HA 0.345 4.800 4.470 -0.025 0.000 0.263 8 S C -1.477 173.119 174.600 -0.007 0.000 1.091 8 S CA -0.512 57.568 58.200 -0.200 0.000 0.865 8 S CB 0.477 63.516 63.200 -0.268 0.000 1.146 8 S HN 0.497 nan 8.310 nan 0.000 0.482 9 F N -0.924 118.998 119.950 -0.047 0.000 2.641 9 F HA 0.945 5.457 4.527 -0.025 0.000 0.308 9 F C -1.108 174.543 175.800 -0.247 0.000 1.105 9 F CA -0.746 57.095 58.000 -0.264 0.000 0.964 9 F CB 1.658 40.464 39.000 -0.324 0.000 1.294 9 F HN 0.773 nan 8.300 nan 0.000 0.442 10 E N 1.314 121.435 120.200 -0.132 0.000 2.372 10 E HA 0.394 4.729 4.350 -0.025 0.000 0.279 10 E C -1.511 174.914 176.600 -0.291 0.000 0.946 10 E CA -1.119 55.239 56.400 -0.069 0.000 0.769 10 E CB 2.625 32.358 29.700 0.054 0.000 1.230 10 E HN 0.807 nan 8.360 nan 0.000 0.442 11 S N 0.333 115.892 115.700 -0.236 0.000 2.616 11 S HA 0.702 5.157 4.470 -0.025 0.000 0.277 11 S C -0.307 174.182 174.600 -0.185 0.000 1.234 11 S CA -0.501 57.482 58.200 -0.362 0.000 1.028 11 S CB 1.522 64.226 63.200 -0.826 0.000 0.988 11 S HN 0.626 nan 8.310 nan 0.000 0.522 12 C N 1.721 120.935 119.300 -0.144 0.000 3.247 12 C HA 0.669 5.115 4.460 -0.025 0.000 0.375 12 C C 0.391 175.357 174.990 -0.039 0.000 1.102 12 C CA -0.084 58.895 59.018 -0.066 0.000 1.227 12 C CB 0.479 28.210 27.740 -0.016 0.000 1.586 12 C HN 1.344 nan 8.230 nan 0.000 0.544 13 G N 3.812 112.597 108.800 -0.025 0.000 2.343 13 G HA2 0.440 4.385 3.960 -0.025 0.000 0.254 13 G HA3 0.440 4.385 3.960 -0.025 0.000 0.254 13 G C 0.223 175.142 174.900 0.033 0.000 1.277 13 G CA 0.344 45.445 45.100 0.002 0.000 0.909 13 G HN 0.978 nan 8.290 nan 0.000 0.502 14 T N 3.090 117.673 114.554 0.049 0.000 2.831 14 T HA -0.013 4.322 4.350 -0.025 0.000 0.291 14 T C 2.007 176.754 174.700 0.079 0.000 0.981 14 T CA -0.458 61.687 62.100 0.074 0.000 1.174 14 T CB 1.272 70.188 68.868 0.080 0.000 0.929 14 T HN 0.328 nan 8.240 nan 0.000 0.532 15 V N 2.999 122.967 119.914 0.091 0.000 2.402 15 V HA -0.289 3.816 4.120 -0.025 0.000 0.264 15 V C 1.486 177.618 176.094 0.064 0.000 1.112 15 V CA 2.266 64.614 62.300 0.079 0.000 1.110 15 V CB -0.499 31.382 31.823 0.097 0.000 0.689 15 V HN 0.897 nan 8.190 nan 0.000 0.459 16 D N -1.801 118.645 120.400 0.077 0.000 2.514 16 D HA 0.330 4.955 4.640 -0.025 0.000 0.225 16 D C 0.663 176.997 176.300 0.057 0.000 1.159 16 D CA 0.805 54.839 54.000 0.057 0.000 0.823 16 D CB 0.612 41.442 40.800 0.050 0.000 1.097 16 D HN 0.519 nan 8.370 nan 0.000 0.519 17 G N 0.706 109.546 108.800 0.068 0.000 2.511 17 G HA2 0.444 4.389 3.960 -0.025 0.000 0.318 17 G HA3 0.444 4.389 3.960 -0.025 0.000 0.318 17 G C -1.826 173.112 174.900 0.062 0.000 1.210 17 G CA -1.278 43.857 45.100 0.060 0.000 0.969 17 G HN -0.229 nan 8.290 nan 0.000 0.484 18 P HA 0.066 nan 4.420 nan 0.000 0.229 18 P C 1.133 178.509 177.300 0.126 0.000 1.160 18 P CA 0.430 63.583 63.100 0.088 0.000 0.777 18 P CB 0.304 32.052 31.700 0.080 0.000 0.814 19 G N 0.560 109.425 108.800 0.108 0.000 2.651 19 G HA2 0.397 4.343 3.960 -0.025 0.000 0.260 19 G HA3 0.397 4.343 3.960 -0.025 0.000 0.260 19 G C -0.250 174.726 174.900 0.127 0.000 1.216 19 G CA -0.328 44.857 45.100 0.142 0.000 0.913 19 G HN -0.052 nan 8.290 nan 0.000 0.535 20 I N -0.174 120.487 120.570 0.152 0.000 2.648 20 I HA 0.465 4.620 4.170 -0.025 0.000 0.304 20 I C 0.158 176.313 176.117 0.063 0.000 1.009 20 I CA -0.598 60.740 61.300 0.063 0.000 1.114 20 I CB 2.037 40.040 38.000 0.006 0.000 1.293 20 I HN 0.409 nan 8.210 nan 0.000 0.449 21 R N 3.692 124.202 120.500 0.017 0.000 2.534 21 R HA 0.361 4.686 4.340 -0.025 0.000 0.301 21 R C -1.249 175.059 176.300 0.014 0.000 0.961 21 R CA -0.710 55.415 56.100 0.042 0.000 0.871 21 R CB 2.354 32.676 30.300 0.038 0.000 1.170 21 R HN 0.358 nan 8.270 nan 0.000 0.446 22 F N 5.009 124.926 119.950 -0.054 0.000 2.404 22 F HA 0.417 4.930 4.527 -0.024 0.000 0.358 22 F C -0.449 175.389 175.800 0.064 0.000 1.120 22 F CA -0.483 57.480 58.000 -0.061 0.000 1.144 22 F CB 0.495 39.506 39.000 0.018 0.000 1.133 22 F HN 0.340 nan 8.300 nan 0.000 0.495 23 I N 5.746 126.007 120.570 -0.516 0.000 2.378 23 I HA 0.280 4.435 4.170 -0.025 0.000 0.291 23 I C -0.411 175.316 176.117 -0.649 0.000 0.992 23 I CA -0.556 60.488 61.300 -0.426 0.000 1.154 23 I CB 1.818 39.522 38.000 -0.494 0.000 1.315 23 I HN 0.455 nan 8.210 nan 0.000 0.448 24 T N 6.271 120.629 114.554 -0.326 0.000 2.758 24 T HA 0.468 4.803 4.350 -0.025 0.000 0.285 24 T C -0.427 174.007 174.700 -0.443 0.000 0.981 24 T CA -0.276 61.593 62.100 -0.386 0.000 0.965 24 T CB 0.301 68.878 68.868 -0.486 0.000 0.927 24 T HN 0.137 nan 8.240 nan 0.000 0.448 25 F N 3.479 123.369 119.950 -0.100 0.000 2.375 25 F HA 0.436 4.948 4.527 -0.025 0.000 0.362 25 F C 0.263 176.023 175.800 -0.066 0.000 1.129 25 F CA -1.095 56.920 58.000 0.025 0.000 1.154 25 F CB 0.103 39.156 39.000 0.088 0.000 1.205 25 F HN 0.483 nan 8.300 nan 0.000 0.513 26 F N 1.433 121.505 119.950 0.204 0.000 2.471 26 F HA 0.194 4.707 4.527 -0.025 0.000 0.353 26 F C 0.664 176.534 175.800 0.117 0.000 1.113 26 F CA -0.466 57.601 58.000 0.112 0.000 1.262 26 F CB 0.549 39.591 39.000 0.069 0.000 1.146 26 F HN 0.343 nan 8.300 nan 0.000 0.578 27 Q N 1.832 121.756 119.800 0.207 0.000 2.304 27 Q HA 0.528 4.853 4.340 -0.025 0.000 0.260 27 Q C -0.179 175.886 176.000 0.108 0.000 0.965 27 Q CA 0.185 56.071 55.803 0.137 0.000 0.898 27 Q CB 1.071 29.860 28.738 0.085 0.000 1.196 27 Q HN 0.922 nan 8.270 nan 0.000 0.402 28 G N 1.551 110.407 108.800 0.092 0.000 3.233 28 G HA2 0.009 3.955 3.960 -0.025 0.000 0.686 28 G HA3 0.009 3.955 3.960 -0.025 0.000 0.686 28 G C -1.104 173.841 174.900 0.074 0.000 1.153 28 G CA -0.569 44.569 45.100 0.064 0.000 0.853 28 G HN 1.022 nan 8.290 nan 0.000 0.582 29 C N 3.999 123.331 119.300 0.054 0.000 2.891 29 C HA 0.674 5.119 4.460 -0.025 0.000 0.342 29 C C 1.281 176.191 174.990 -0.133 0.000 1.126 29 C CA -0.700 58.319 59.018 0.002 0.000 1.322 29 C CB 0.743 28.524 27.740 0.067 0.000 1.763 29 C HN 0.917 nan 8.230 nan 0.000 0.491 30 L N 3.898 125.045 121.223 -0.126 0.000 2.592 30 L HA 0.229 4.554 4.340 -0.025 0.000 0.227 30 L C 0.934 177.567 176.870 -0.395 0.000 1.127 30 L CA 0.474 55.209 54.840 -0.175 0.000 0.884 30 L CB -0.367 41.738 42.059 0.077 0.000 1.065 30 L HN 0.637 nan 8.230 nan 0.000 0.457 31 M N -0.469 118.848 119.600 -0.472 0.000 2.371 31 M HA 0.343 4.808 4.480 -0.025 0.000 0.301 31 M C 0.262 176.185 176.300 -0.628 0.000 1.173 31 M CA -0.220 54.760 55.300 -0.532 0.000 1.020 31 M CB 1.172 33.511 32.600 -0.435 0.000 1.490 31 M HN -0.092 nan 8.290 nan 0.000 0.485 32 R N 0.442 120.623 120.500 -0.531 0.000 2.648 32 R HA 0.239 4.564 4.340 -0.025 0.000 0.341 32 R C -1.378 174.812 176.300 -0.184 0.000 1.154 32 R CA -0.244 55.500 56.100 -0.592 0.000 1.228 32 R CB 0.066 29.988 30.300 -0.629 0.000 1.311 32 R HN 0.736 nan 8.270 nan 0.000 0.659 33 C N 1.916 121.113 119.300 -0.171 0.000 2.419 33 C HA -0.019 4.427 4.460 -0.025 0.000 0.398 33 C C 2.610 177.480 174.990 -0.199 0.000 1.498 33 C CA -0.159 58.647 59.018 -0.354 0.000 1.494 33 C CB -0.839 26.616 27.740 -0.476 0.000 2.485 33 C HN 0.588 nan 8.230 nan 0.000 0.608 34 L N 2.550 123.523 121.223 -0.418 0.000 2.189 34 L HA -0.192 4.134 4.340 -0.025 0.000 0.214 34 L C 1.950 178.628 176.870 -0.320 0.000 1.097 34 L CA 1.829 56.454 54.840 -0.359 0.000 0.764 34 L CB -0.553 41.186 42.059 -0.534 0.000 0.900 34 L HN 0.930 nan 8.230 nan 0.000 0.436 35 Y N -3.187 116.992 120.300 -0.202 0.000 2.485 35 Y HA 0.283 4.817 4.550 -0.027 0.000 0.260 35 Y C 1.270 177.126 175.900 -0.073 0.000 1.173 35 Y CA -1.474 56.547 58.100 -0.132 0.000 1.252 35 Y CB -0.902 37.509 38.460 -0.081 0.000 1.123 35 Y HN 0.017 nan 8.280 nan 0.000 0.524 36 C N 3.700 123.197 119.300 0.328 0.000 2.211 36 C HA -0.191 4.254 4.460 -0.025 0.000 0.393 36 C C 2.136 177.261 174.990 0.225 0.000 1.531 36 C CA 0.535 59.755 59.018 0.338 0.000 1.465 36 C CB -0.466 27.566 27.740 0.486 0.000 2.534 36 C HN 0.677 nan 8.230 nan 0.000 0.592 37 H N 2.837 121.990 119.070 0.138 0.000 2.357 37 H HA 0.039 4.581 4.556 -0.024 0.000 0.301 37 H C 1.036 176.314 175.328 -0.083 0.000 1.082 37 H CA 1.646 57.701 56.048 0.013 0.000 1.342 37 H CB 0.104 29.856 29.762 -0.016 0.000 1.389 37 H HN 0.696 nan 8.280 nan 0.000 0.511 38 N N 0.290 118.987 118.700 -0.005 0.000 2.609 38 N HA 0.025 4.750 4.740 -0.025 0.000 0.268 38 N C 0.462 175.718 175.510 -0.424 0.000 1.106 38 N CA -0.225 52.687 53.050 -0.230 0.000 0.823 38 N CB 0.987 39.287 38.487 -0.312 0.000 1.263 38 N HN 0.124 nan 8.380 nan 0.000 0.533 39 R N 1.613 121.702 120.500 -0.686 0.000 2.316 39 R HA 0.104 4.430 4.340 -0.025 0.000 0.202 39 R C 0.107 175.762 176.300 -1.075 0.000 1.029 39 R CA 1.070 56.250 56.100 -1.534 0.000 1.018 39 R CB -0.227 28.805 30.300 -2.115 0.000 0.888 39 R HN 0.240 nan 8.270 nan 0.000 0.471 40 D N -0.054 119.979 120.400 -0.611 0.000 2.363 40 D HA -0.065 4.560 4.640 -0.025 0.000 0.220 40 D C 0.964 177.096 176.300 -0.280 0.000 0.994 40 D CA 1.434 55.213 54.000 -0.367 0.000 0.890 40 D CB 0.339 41.010 40.800 -0.216 0.000 0.906 40 D HN 0.565 nan 8.370 nan 0.000 0.530 41 T N -3.233 111.121 114.554 -0.333 0.000 3.065 41 T HA -0.060 4.276 4.350 -0.025 0.000 0.252 41 T C 1.517 176.276 174.700 0.099 0.000 1.099 41 T CA -0.244 61.764 62.100 -0.153 0.000 1.063 41 T CB -0.184 68.592 68.868 -0.153 0.000 0.948 41 T HN 0.057 nan 8.240 nan 0.000 0.506 42 W N 2.536 123.757 121.300 -0.132 0.000 2.317 42 W HA 0.132 4.777 4.660 -0.025 0.000 0.318 42 W C 1.039 177.507 176.519 -0.084 0.000 1.227 42 W CA 0.025 57.302 57.345 -0.113 0.000 1.269 42 W CB -1.260 28.106 29.460 -0.157 0.000 1.155 42 W HN 0.259 nan 8.180 nan 0.000 0.484 43 D N 0.741 121.246 120.400 0.175 0.000 2.451 43 D HA -0.057 4.569 4.640 -0.025 0.000 0.254 43 D C 1.409 177.730 176.300 0.034 0.000 1.204 43 D CA 0.836 54.892 54.000 0.094 0.000 0.896 43 D CB 1.030 41.880 40.800 0.083 0.000 1.136 43 D HN 0.108 nan 8.370 nan 0.000 0.499 44 T N 1.158 115.683 114.554 -0.048 0.000 3.160 44 T HA -0.084 4.252 4.350 -0.025 0.000 0.257 44 T C 1.038 175.545 174.700 -0.322 0.000 1.147 44 T CA 0.720 62.710 62.100 -0.183 0.000 1.064 44 T CB -0.059 68.647 68.868 -0.271 0.000 0.949 44 T HN 0.454 nan 8.240 nan 0.000 0.526 45 H N 0.049 119.130 119.070 0.018 0.000 2.486 45 H HA 0.485 5.026 4.556 -0.024 0.000 0.284 45 H C 1.157 176.488 175.328 0.006 0.000 1.103 45 H CA -0.179 55.874 56.048 0.008 0.000 1.089 45 H CB 0.437 30.200 29.762 0.002 0.000 1.603 45 H HN 0.541 nan 8.280 nan 0.000 0.557 46 G N -0.853 107.993 108.800 0.078 0.000 2.971 46 G HA2 0.521 4.466 3.960 -0.025 0.000 0.235 46 G HA3 0.521 4.466 3.960 -0.025 0.000 0.235 46 G C 0.228 175.148 174.900 0.033 0.000 1.351 46 G CA -0.147 44.987 45.100 0.055 0.000 1.039 46 G HN 0.445 nan 8.290 nan 0.000 0.563 47 G N -0.933 107.882 108.800 0.025 0.000 2.698 47 G HA2 -0.061 3.884 3.960 -0.025 0.000 0.233 47 G HA3 -0.061 3.884 3.960 -0.025 0.000 0.233 47 G C -0.107 174.773 174.900 -0.033 0.000 1.352 47 G CA 0.436 45.535 45.100 -0.002 0.000 0.879 47 G HN 0.858 nan 8.290 nan 0.000 0.567 48 K N 0.241 120.606 120.400 -0.058 0.000 2.208 48 K HA 0.562 4.867 4.320 -0.025 0.000 0.247 48 K C -0.148 176.411 176.600 -0.068 0.000 0.953 48 K CA -0.596 55.656 56.287 -0.059 0.000 0.837 48 K CB 1.144 33.603 32.500 -0.068 0.000 1.131 48 K HN 0.564 nan 8.250 nan 0.000 0.431 49 E N 2.201 122.369 120.200 -0.052 0.000 2.229 49 E HA 0.249 4.584 4.350 -0.025 0.000 0.283 49 E C -0.742 175.824 176.600 -0.057 0.000 1.030 49 E CA -0.782 55.579 56.400 -0.065 0.000 0.836 49 E CB 1.570 31.249 29.700 -0.034 0.000 1.068 49 E HN 0.421 nan 8.360 nan 0.000 0.401 50 V N -0.232 119.621 119.914 -0.101 0.000 3.049 50 V HA 0.660 4.765 4.120 -0.025 0.000 0.309 50 V C -0.106 176.005 176.094 0.028 0.000 1.148 50 V CA -0.973 61.304 62.300 -0.038 0.000 0.990 50 V CB 1.706 33.505 31.823 -0.040 0.000 1.039 50 V HN 0.740 nan 8.190 nan 0.000 0.430 51 T N -0.502 114.134 114.554 0.137 0.000 2.944 51 T HA 0.568 4.904 4.350 -0.025 0.000 0.284 51 T C 1.016 175.905 174.700 0.316 0.000 1.010 51 T CA 0.008 62.269 62.100 0.268 0.000 1.025 51 T CB 1.577 70.533 68.868 0.147 0.000 1.079 51 T HN 0.755 nan 8.240 nan 0.000 0.516 52 V N 1.052 121.119 119.914 0.256 0.000 2.332 52 V HA -0.165 3.940 4.120 -0.025 0.000 0.248 52 V C 2.838 178.966 176.094 0.057 0.000 1.055 52 V CA 2.400 64.713 62.300 0.022 0.000 1.038 52 V CB -1.059 30.715 31.823 -0.082 0.000 0.651 52 V HN 1.083 nan 8.190 nan 0.000 0.450 53 E N 0.250 120.488 120.200 0.063 0.000 2.085 53 E HA -0.307 4.028 4.350 -0.025 0.000 0.194 53 E C 1.829 178.443 176.600 0.022 0.000 0.994 53 E CA 1.872 58.297 56.400 0.041 0.000 0.801 53 E CB -0.148 29.576 29.700 0.040 0.000 0.743 53 E HN 0.639 nan 8.360 nan 0.000 0.453 54 D N 0.754 121.174 120.400 0.032 0.000 2.104 54 D HA -0.170 4.455 4.640 -0.025 0.000 0.194 54 D C 2.182 178.445 176.300 -0.061 0.000 0.994 54 D CA 0.930 54.934 54.000 0.007 0.000 0.830 54 D CB -0.362 40.460 40.800 0.037 0.000 0.959 54 D HN 0.283 nan 8.370 nan 0.000 0.452 55 L N 0.054 121.223 121.223 -0.090 0.000 2.056 55 L HA -0.127 4.198 4.340 -0.025 0.000 0.207 55 L C 2.407 179.158 176.870 -0.198 0.000 1.078 55 L CA 0.675 55.375 54.840 -0.234 0.000 0.749 55 L CB -0.284 41.527 42.059 -0.414 0.000 0.901 55 L HN 0.041 nan 8.230 nan 0.000 0.433 56 M N -0.273 119.306 119.600 -0.036 0.000 2.213 56 M HA -0.196 4.270 4.480 -0.025 0.000 0.263 56 M C 2.050 178.297 176.300 -0.087 0.000 1.062 56 M CA 1.628 56.927 55.300 -0.000 0.000 1.105 56 M CB -0.964 31.672 32.600 0.059 0.000 1.385 56 M HN 0.144 nan 8.290 nan 0.000 0.417 57 K N -0.236 120.108 120.400 -0.093 0.000 2.365 57 K HA -0.087 4.218 4.320 -0.025 0.000 0.199 57 K C 1.838 178.350 176.600 -0.148 0.000 1.045 57 K CA 0.584 56.816 56.287 -0.092 0.000 0.962 57 K CB 0.157 32.624 32.500 -0.055 0.000 0.759 57 K HN 0.274 nan 8.250 nan 0.000 0.469 58 E N 0.143 120.191 120.200 -0.254 0.000 2.190 58 E HA -0.071 4.265 4.350 -0.025 0.000 0.191 58 E C 1.934 178.291 176.600 -0.404 0.000 0.978 58 E CA 0.540 56.735 56.400 -0.340 0.000 0.839 58 E CB 0.128 29.458 29.700 -0.618 0.000 0.787 58 E HN 0.055 nan 8.360 nan 0.000 0.473 59 V N 0.985 120.584 119.914 -0.525 0.000 2.719 59 V HA -0.106 3.999 4.120 -0.025 0.000 0.252 59 V C 2.419 178.475 176.094 -0.063 0.000 1.065 59 V CA 1.413 63.485 62.300 -0.381 0.000 1.086 59 V CB -0.159 31.463 31.823 -0.335 0.000 0.700 59 V HN 0.147 nan 8.190 nan 0.000 0.467 60 V N 0.641 120.493 119.914 -0.103 0.000 2.282 60 V HA -0.301 3.804 4.120 -0.025 0.000 0.249 60 V C 2.711 178.732 176.094 -0.122 0.000 1.057 60 V CA 3.697 65.950 62.300 -0.078 0.000 1.032 60 V CB -1.645 nan 31.823 nan 0.000 0.645 60 V HN 0.654 nan 8.190 nan 0.000 0.447 61 T N -2.239 112.184 114.554 -0.219 0.000 2.822 61 T HA -0.270 4.065 4.350 -0.025 0.000 0.270 61 T C 1.672 176.169 174.700 -0.337 0.000 1.064 61 T CA 2.285 64.179 62.100 -0.344 0.000 1.131 61 T CB -0.663 67.909 68.868 -0.494 0.000 0.858 61 T HN 0.716 nan 8.240 nan 0.000 0.483 62 Y N 0.068 120.403 120.300 0.057 0.000 2.466 62 Y HA 0.438 4.974 4.550 -0.024 0.000 0.272 62 Y C 2.462 178.493 175.900 0.220 0.000 1.169 62 Y CA -0.431 57.801 58.100 0.219 0.000 1.285 62 Y CB -0.209 38.369 38.460 0.197 0.000 1.078 62 Y HN 0.094 nan 8.280 nan 0.000 0.523 63 R N 0.766 121.368 120.500 0.170 0.000 2.133 63 R HA -0.252 4.073 4.340 -0.025 0.000 0.245 63 R C 1.619 178.045 176.300 0.210 0.000 1.137 63 R CA 2.316 58.505 56.100 0.148 0.000 0.947 63 R CB -0.956 29.390 30.300 0.077 0.000 0.865 63 R HN 0.525 nan 8.270 nan 0.000 0.437 64 H N -2.106 116.962 119.070 -0.004 0.000 2.460 64 H HA -0.152 4.390 4.556 -0.025 0.000 0.297 64 H C 1.428 176.639 175.328 -0.195 0.000 1.103 64 H CA 1.127 57.077 56.048 -0.163 0.000 1.292 64 H CB -0.118 29.445 29.762 -0.332 0.000 1.376 64 H HN 0.240 nan 8.280 nan 0.000 0.531 65 F N -0.421 119.653 119.950 0.207 0.000 2.743 65 F HA 0.053 4.565 4.527 -0.025 0.000 0.297 65 F C 2.038 177.906 175.800 0.115 0.000 1.131 65 F CA 0.432 58.525 58.000 0.155 0.000 1.426 65 F CB 0.094 39.204 39.000 0.182 0.000 1.116 65 F HN 0.085 nan 8.300 nan 0.000 0.583 66 M N -0.784 118.975 119.600 0.266 0.000 2.509 66 M HA 0.026 4.492 4.480 -0.025 0.000 0.250 66 M C 0.685 177.042 176.300 0.094 0.000 1.132 66 M CA 0.618 56.018 55.300 0.167 0.000 1.080 66 M CB -0.306 32.383 32.600 0.150 0.000 1.408 66 M HN 0.006 nan 8.290 nan 0.000 0.484 67 N N 1.058 119.805 118.700 0.079 0.000 2.461 67 N HA 0.139 4.864 4.740 -0.025 0.000 0.188 67 N C 0.109 175.634 175.510 0.024 0.000 1.134 67 N CA -0.003 53.069 53.050 0.036 0.000 0.878 67 N CB 0.216 38.712 38.487 0.015 0.000 0.972 67 N HN 0.189 nan 8.380 nan 0.000 0.456 68 A N -0.218 122.631 122.820 0.048 0.000 2.301 68 A HA 0.478 4.783 4.320 -0.025 0.000 0.298 68 A C 1.257 178.852 177.584 0.017 0.000 1.185 68 A CA -0.553 51.508 52.037 0.041 0.000 0.830 68 A CB 0.468 19.517 19.000 0.082 0.000 1.112 68 A HN 0.137 nan 8.150 nan 0.000 0.508 69 S N 2.435 118.134 115.700 -0.001 0.000 1.931 69 S HA -0.337 4.118 4.470 -0.025 0.000 0.521 69 S C 1.822 176.369 174.600 -0.087 0.000 0.931 69 S CA 2.559 60.740 58.200 -0.031 0.000 3.252 69 S CB -1.152 62.049 63.200 0.000 0.000 2.277 69 S HN 1.555 nan 8.310 nan 0.000 0.559 70 G N 1.823 110.597 108.800 -0.044 0.000 2.807 70 G HA2 0.365 4.310 3.960 -0.025 0.000 0.207 70 G HA3 0.365 4.310 3.960 -0.025 0.000 0.207 70 G C 0.412 175.280 174.900 -0.053 0.000 1.151 70 G CA 0.500 45.559 45.100 -0.068 0.000 0.800 70 G HN 0.773 nan 8.290 nan 0.000 0.523 71 G N -1.052 107.736 108.800 -0.020 0.000 2.527 71 G HA2 0.592 4.537 3.960 -0.025 0.000 0.248 71 G HA3 0.592 4.537 3.960 -0.025 0.000 0.248 71 G C 0.346 175.261 174.900 0.025 0.000 1.231 71 G CA 0.403 45.527 45.100 0.041 0.000 0.838 71 G HN 1.000 nan 8.290 nan 0.000 0.570 72 G N -1.290 107.553 108.800 0.072 0.000 2.356 72 G HA2 0.522 4.468 3.960 -0.025 0.000 0.266 72 G HA3 0.522 4.468 3.960 -0.025 0.000 0.266 72 G C -0.779 174.162 174.900 0.067 0.000 1.312 72 G CA 0.274 45.415 45.100 0.068 0.000 0.922 72 G HN 1.911 nan 8.290 nan 0.000 0.480 73 V N -2.971 116.929 119.914 -0.025 0.000 2.960 73 V HA 1.004 5.110 4.120 -0.025 0.000 0.315 73 V C -0.278 175.802 176.094 -0.024 0.000 1.087 73 V CA -0.323 61.984 62.300 0.012 0.000 0.982 73 V CB 1.668 33.387 31.823 -0.174 0.000 1.039 73 V HN 1.261 nan 8.190 nan 0.000 0.437 74 T N 2.217 116.868 114.554 0.162 0.000 2.971 74 T HA 0.758 5.093 4.350 -0.025 0.000 0.304 74 T C -0.418 174.554 174.700 0.452 0.000 1.038 74 T CA 0.090 62.315 62.100 0.209 0.000 1.007 74 T CB 1.514 70.446 68.868 0.107 0.000 1.055 74 T HN 1.381 nan 8.240 nan 0.000 0.451 75 A N 2.382 125.549 122.820 0.578 0.000 2.253 75 A HA 0.792 5.097 4.320 -0.025 0.000 0.316 75 A C 0.413 178.257 177.584 0.433 0.000 1.327 75 A CA -0.383 52.090 52.037 0.725 0.000 0.917 75 A CB 0.728 20.055 19.000 0.546 0.000 1.162 75 A HN 0.689 nan 8.150 nan 0.000 0.535 76 S N 1.842 117.770 115.700 0.381 0.000 3.516 76 S HA 0.939 5.394 4.470 -0.025 0.000 0.288 76 S C 0.748 175.616 174.600 0.447 0.000 1.051 76 S CA 0.799 59.187 58.200 0.313 0.000 1.109 76 S CB 0.830 64.141 63.200 0.186 0.000 1.338 76 S HN 2.409 nan 8.310 nan 0.000 0.743 77 G N 0.192 109.328 108.800 0.561 0.000 2.460 77 G HA2 0.097 4.043 3.960 -0.025 0.000 0.208 77 G HA3 0.097 4.043 3.960 -0.025 0.000 0.208 77 G C 0.665 175.755 174.900 0.318 0.000 1.185 77 G CA 0.395 45.817 45.100 0.537 0.000 1.262 77 G HN 1.411 nan 8.290 nan 0.000 0.522 78 G N -0.016 108.931 108.800 0.245 0.000 2.543 78 G HA2 0.484 4.429 3.960 -0.025 0.000 0.221 78 G HA3 0.484 4.429 3.960 -0.025 0.000 0.221 78 G C 0.107 175.112 174.900 0.176 0.000 1.902 78 G CA 1.333 46.544 45.100 0.185 0.000 0.838 78 G HN 0.942 nan 8.290 nan 0.000 0.650 79 E N 0.334 120.617 120.200 0.139 0.000 2.255 79 E HA 0.624 4.959 4.350 -0.025 0.000 0.245 79 E C 0.830 177.466 176.600 0.060 0.000 0.909 79 E CA -0.079 56.377 56.400 0.094 0.000 0.747 79 E CB 0.957 30.693 29.700 0.060 0.000 1.215 79 E HN 0.287 nan 8.360 nan 0.000 0.424 80 A N 4.620 127.477 122.820 0.061 0.000 2.019 80 A HA -0.126 4.179 4.320 -0.025 0.000 0.219 80 A C 1.866 179.316 177.584 -0.224 0.000 1.164 80 A CA 1.046 53.013 52.037 -0.117 0.000 0.644 80 A CB -0.450 18.487 19.000 -0.106 0.000 0.805 80 A HN 0.749 nan 8.150 nan 0.000 0.449 81 I N -0.418 120.069 120.570 -0.138 0.000 2.916 81 I HA -0.148 4.007 4.170 -0.025 0.000 0.267 81 I C 1.783 177.799 176.117 -0.168 0.000 1.263 81 I CA 0.612 61.807 61.300 -0.176 0.000 1.471 81 I CB 0.014 37.883 38.000 -0.219 0.000 1.089 81 I HN 0.317 nan 8.210 nan 0.000 0.468 82 L N -0.388 120.761 121.223 -0.124 0.000 2.291 82 L HA -0.110 4.215 4.340 -0.025 0.000 0.214 82 L C 1.152 177.960 176.870 -0.104 0.000 1.120 82 L CA 0.883 55.663 54.840 -0.101 0.000 0.799 82 L CB -0.296 41.731 42.059 -0.054 0.000 0.925 82 L HN 0.280 nan 8.230 nan 0.000 0.446 83 Q N -0.606 119.113 119.800 -0.136 0.000 2.404 83 Q HA 0.271 4.596 4.340 -0.025 0.000 0.368 83 Q C 1.421 177.340 176.000 -0.135 0.000 0.939 83 Q CA -0.107 55.627 55.803 -0.114 0.000 1.099 83 Q CB 0.976 29.646 28.738 -0.113 0.000 1.284 83 Q HN 0.302 nan 8.270 nan 0.000 0.421 84 A N 0.742 123.480 122.820 -0.136 0.000 2.032 84 A HA -0.256 4.049 4.320 -0.025 0.000 0.221 84 A C 1.920 179.455 177.584 -0.082 0.000 1.165 84 A CA 1.559 53.516 52.037 -0.134 0.000 0.645 84 A CB -0.091 18.837 19.000 -0.119 0.000 0.807 84 A HN 0.528 nan 8.150 nan 0.000 0.453 85 E N -1.300 118.884 120.200 -0.027 0.000 2.028 85 E HA -0.176 4.159 4.350 -0.025 0.000 0.191 85 E C 1.792 178.414 176.600 0.036 0.000 0.988 85 E CA 1.223 57.628 56.400 0.008 0.000 0.799 85 E CB -0.240 29.481 29.700 0.035 0.000 0.755 85 E HN 0.641 nan 8.360 nan 0.000 0.447 86 F N 1.033 120.948 119.950 -0.059 0.000 2.102 86 F HA -0.223 4.289 4.527 -0.025 0.000 0.298 86 F C 2.106 177.897 175.800 -0.015 0.000 1.105 86 F CA 1.357 59.352 58.000 -0.009 0.000 1.239 86 F CB -0.226 38.789 39.000 0.025 0.000 0.991 86 F HN -0.130 nan 8.300 nan 0.000 0.474 87 V N 1.323 121.203 119.914 -0.055 0.000 2.392 87 V HA -0.324 3.782 4.120 -0.025 0.000 0.249 87 V C 2.570 178.429 176.094 -0.392 0.000 1.059 87 V CA 2.227 64.344 62.300 -0.305 0.000 1.051 87 V CB -0.970 30.505 31.823 -0.579 0.000 0.658 87 V HN 0.371 nan 8.190 nan 0.000 0.455 88 R N 0.304 120.670 120.500 -0.224 0.000 2.073 88 R HA -0.203 4.122 4.340 -0.025 0.000 0.234 88 R C 2.037 178.304 176.300 -0.055 0.000 1.134 88 R CA 2.269 58.306 56.100 -0.105 0.000 0.952 88 R CB -0.407 29.864 30.300 -0.049 0.000 0.850 88 R HN 0.486 nan 8.270 nan 0.000 0.433 89 D N -0.415 119.925 120.400 -0.101 0.000 2.117 89 D HA -0.192 4.433 4.640 -0.025 0.000 0.197 89 D C 1.433 177.705 176.300 -0.048 0.000 0.987 89 D CA 0.947 54.891 54.000 -0.093 0.000 0.829 89 D CB -0.511 40.199 40.800 -0.150 0.000 0.961 89 D HN 0.358 nan 8.370 nan 0.000 0.460 90 W N 1.290 122.367 121.300 -0.372 0.000 2.354 90 W HA -0.086 4.559 4.660 -0.025 0.000 0.315 90 W C 2.086 178.666 176.519 0.103 0.000 1.206 90 W CA 1.107 58.327 57.345 -0.208 0.000 1.290 90 W CB -1.149 28.191 29.460 -0.200 0.000 1.152 90 W HN -0.051 nan 8.180 nan 0.000 0.489 91 F N 0.290 120.147 119.950 -0.155 0.000 2.202 91 F HA -0.236 4.276 4.527 -0.025 0.000 0.301 91 F C 2.543 178.230 175.800 -0.188 0.000 1.082 91 F CA 1.190 59.015 58.000 -0.292 0.000 1.313 91 F CB -0.434 38.443 39.000 -0.205 0.000 1.024 91 F HN -0.138 nan 8.300 nan 0.000 0.495 92 R N 0.157 120.706 120.500 0.082 0.000 2.075 92 R HA -0.101 4.225 4.340 -0.025 0.000 0.232 92 R C 2.447 178.749 176.300 0.004 0.000 1.126 92 R CA 1.079 57.194 56.100 0.025 0.000 0.963 92 R CB -0.491 29.821 30.300 0.020 0.000 0.858 92 R HN 0.191 nan 8.270 nan 0.000 0.435 93 A N 0.184 123.018 122.820 0.024 0.000 1.969 93 A HA -0.152 4.153 4.320 -0.025 0.000 0.218 93 A C 2.271 179.852 177.584 -0.004 0.000 1.169 93 A CA 1.201 53.256 52.037 0.029 0.000 0.635 93 A CB -0.594 18.456 19.000 0.083 0.000 0.810 93 A HN 0.430 nan 8.150 nan 0.000 0.445 94 C N -1.118 118.144 119.300 -0.063 0.000 2.466 94 C HA 0.018 4.464 4.460 -0.025 0.000 0.278 94 C C 2.624 177.541 174.990 -0.121 0.000 1.288 94 C CA 1.247 60.184 59.018 -0.135 0.000 1.722 94 C CB -0.827 26.718 27.740 -0.325 0.000 2.017 94 C HN 0.587 nan 8.230 nan 0.000 0.488 95 K N 1.881 122.210 120.400 -0.119 0.000 2.152 95 K HA -0.161 4.145 4.320 -0.025 0.000 0.206 95 K C 1.914 178.479 176.600 -0.060 0.000 1.048 95 K CA 1.409 57.635 56.287 -0.102 0.000 0.933 95 K CB -0.092 32.356 32.500 -0.086 0.000 0.721 95 K HN 0.613 nan 8.250 nan 0.000 0.447 96 K N 0.039 120.415 120.400 -0.040 0.000 2.432 96 K HA 0.028 4.333 4.320 -0.025 0.000 0.196 96 K C 0.957 177.546 176.600 -0.020 0.000 1.038 96 K CA 1.117 57.389 56.287 -0.024 0.000 0.986 96 K CB 0.207 32.700 32.500 -0.012 0.000 0.782 96 K HN -0.051 nan 8.250 nan 0.000 0.485 97 E N 0.617 120.802 120.200 -0.026 0.000 2.474 97 E HA 0.131 4.466 4.350 -0.025 0.000 0.195 97 E C 0.347 176.937 176.600 -0.017 0.000 1.039 97 E CA 0.522 56.913 56.400 -0.016 0.000 0.881 97 E CB 0.326 30.019 29.700 -0.012 0.000 0.970 97 E HN 0.537 nan 8.360 nan 0.000 0.486 98 G N 2.002 110.784 108.800 -0.030 0.000 2.225 98 G HA2 -0.274 3.671 3.960 -0.025 0.000 0.264 98 G HA3 -0.274 3.671 3.960 -0.025 0.000 0.264 98 G C 0.180 175.064 174.900 -0.026 0.000 1.060 98 G CA 0.220 45.305 45.100 -0.026 0.000 0.833 98 G HN 0.236 nan 8.290 nan 0.000 0.498 99 I N 0.467 121.002 120.570 -0.057 0.000 2.412 99 I HA 0.306 4.462 4.170 -0.025 0.000 0.296 99 I C 0.861 176.910 176.117 -0.113 0.000 0.987 99 I CA -1.128 60.133 61.300 -0.065 0.000 1.180 99 I CB 1.386 39.330 38.000 -0.094 0.000 1.340 99 I HN 0.199 nan 8.210 nan 0.000 0.455 100 H N 5.053 124.022 119.070 -0.169 0.000 2.764 100 H HA 0.204 4.745 4.556 -0.025 0.000 0.341 100 H C -0.802 174.318 175.328 -0.348 0.000 1.072 100 H CA 0.071 55.989 56.048 -0.216 0.000 1.444 100 H CB 1.129 30.800 29.762 -0.152 0.000 1.458 100 H HN 0.686 nan 8.280 nan 0.000 0.572 101 T N 2.409 116.453 114.554 -0.850 0.000 2.824 101 T HA 0.397 4.733 4.350 -0.025 0.000 0.282 101 T C -0.426 173.777 174.700 -0.829 0.000 0.993 101 T CA -0.921 60.576 62.100 -1.005 0.000 0.967 101 T CB 0.687 68.623 68.868 -1.553 0.000 0.960 101 T HN 0.585 nan 8.240 nan 0.000 0.441 102 C N 5.085 124.072 119.300 -0.522 0.000 2.396 102 C HA 0.768 5.213 4.460 -0.025 0.000 0.321 102 C C -0.644 174.412 174.990 0.109 0.000 1.233 102 C CA -0.940 57.960 59.018 -0.196 0.000 1.440 102 C CB 0.059 27.735 27.740 -0.107 0.000 2.110 102 C HN 1.055 nan 8.230 nan 0.000 0.473 103 L N 5.831 127.165 121.223 0.185 0.000 2.264 103 L HA 0.522 4.848 4.340 -0.025 0.000 0.287 103 L C -0.353 176.642 176.870 0.209 0.000 1.039 103 L CA 0.617 55.636 54.840 0.299 0.000 0.829 103 L CB 0.624 42.865 42.059 0.304 0.000 1.211 103 L HN 0.748 nan 8.230 nan 0.000 0.427 104 D N 3.253 123.783 120.400 0.216 0.000 2.313 104 D HA 0.448 5.073 4.640 -0.025 0.000 0.239 104 D C -0.610 175.811 176.300 0.201 0.000 1.142 104 D CA 0.258 54.381 54.000 0.205 0.000 0.847 104 D CB 0.953 41.880 40.800 0.211 0.000 1.082 104 D HN 0.646 nan 8.370 nan 0.000 0.480 105 T N 2.318 116.992 114.554 0.200 0.000 2.816 105 T HA 0.309 4.644 4.350 -0.025 0.000 0.299 105 T C 0.311 175.119 174.700 0.180 0.000 1.230 105 T CA -0.701 61.499 62.100 0.166 0.000 1.007 105 T CB 0.948 69.889 68.868 0.122 0.000 1.289 105 T HN 0.238 nan 8.240 nan 0.000 0.508 106 N N 0.588 119.371 118.700 0.139 0.000 2.299 106 N HA 0.172 4.897 4.740 -0.025 0.000 0.187 106 N C 1.333 176.944 175.510 0.169 0.000 1.099 106 N CA 0.828 53.972 53.050 0.157 0.000 0.867 106 N CB 0.456 39.010 38.487 0.112 0.000 0.974 106 N HN 1.064 nan 8.380 nan 0.000 0.477 107 G N 1.545 110.378 108.800 0.054 0.000 2.225 107 G HA2 -0.309 3.636 3.960 -0.025 0.000 0.267 107 G HA3 -0.309 3.636 3.960 -0.025 0.000 0.267 107 G C -0.093 174.729 174.900 -0.129 0.000 1.024 107 G CA -0.154 44.839 45.100 -0.179 0.000 0.784 107 G HN 0.392 nan 8.290 nan 0.000 0.507 108 F N 2.141 121.969 119.950 -0.204 0.000 2.666 108 F HA 0.443 4.954 4.527 -0.026 0.000 0.362 108 F C 1.122 176.775 175.800 -0.245 0.000 1.190 108 F CA -0.909 57.002 58.000 -0.147 0.000 1.328 108 F CB -0.184 38.764 39.000 -0.086 0.000 1.682 108 F HN 0.359 nan 8.300 nan 0.000 0.623 109 V N 2.369 122.001 119.914 -0.470 0.000 2.427 109 V HA 0.322 4.428 4.120 -0.025 0.000 0.268 109 V C 1.251 177.000 176.094 -0.576 0.000 1.046 109 V CA -0.675 61.264 62.300 -0.600 0.000 0.970 109 V CB 0.858 32.189 31.823 -0.820 0.000 1.001 109 V HN 0.407 nan 8.190 nan 0.000 0.476 110 R N 3.324 123.511 120.500 -0.522 0.000 2.055 110 R HA 0.196 4.521 4.340 -0.025 0.000 0.226 110 R C 1.079 177.204 176.300 -0.292 0.000 1.135 110 R CA 1.655 57.505 56.100 -0.416 0.000 0.959 110 R CB -0.490 29.609 30.300 -0.334 0.000 0.854 110 R HN 0.874 nan 8.270 nan 0.000 0.431 111 R N 0.407 120.719 120.500 -0.314 0.000 2.807 111 R HA 0.485 4.810 4.340 -0.025 0.000 0.276 111 R C -1.152 174.950 176.300 -0.331 0.000 0.979 111 R CA -0.637 55.344 56.100 -0.198 0.000 0.928 111 R CB 0.155 30.386 30.300 -0.116 0.000 1.191 111 R HN 0.176 nan 8.270 nan 0.000 0.471 112 Y N 2.473 122.708 120.300 -0.109 0.000 2.849 112 Y HA 0.182 4.717 4.550 -0.025 0.000 0.356 112 Y C 0.027 175.885 175.900 -0.069 0.000 1.236 112 Y CA -1.091 56.934 58.100 -0.126 0.000 1.508 112 Y CB 0.363 38.723 38.460 -0.166 0.000 1.619 112 Y HN 0.850 nan 8.280 nan 0.000 0.513 113 D N 0.228 120.625 120.400 -0.005 0.000 2.354 113 D HA 0.073 4.699 4.640 -0.025 0.000 0.247 113 D C -1.688 174.636 176.300 0.040 0.000 1.138 113 D CA -2.364 51.646 54.000 0.017 0.000 0.958 113 D CB 0.809 41.599 40.800 -0.016 0.000 1.144 113 D HN 0.148 nan 8.370 nan 0.000 0.458 114 P HA -0.197 nan 4.420 nan 0.000 0.220 114 P C 1.563 178.897 177.300 0.058 0.000 1.144 114 P CA 0.520 63.660 63.100 0.067 0.000 0.800 114 P CB 0.161 31.893 31.700 0.052 0.000 0.772 115 V N -0.034 119.897 119.914 0.028 0.000 2.469 115 V HA -0.207 3.898 4.120 -0.025 0.000 0.251 115 V C 2.312 178.424 176.094 0.030 0.000 1.064 115 V CA 1.470 63.780 62.300 0.017 0.000 1.066 115 V CB -0.968 30.849 31.823 -0.010 0.000 0.667 115 V HN -0.093 nan 8.190 nan 0.000 0.461 116 I N 0.261 120.854 120.570 0.039 0.000 2.179 116 I HA -0.168 3.987 4.170 -0.025 0.000 0.242 116 I C 2.382 178.601 176.117 0.171 0.000 1.088 116 I CA 1.897 63.249 61.300 0.086 0.000 1.357 116 I CB -1.511 36.529 38.000 0.066 0.000 1.051 116 I HN 0.387 nan 8.210 nan 0.000 0.409 117 D N 0.736 121.252 120.400 0.193 0.000 2.149 117 D HA -0.191 4.435 4.640 -0.025 0.000 0.198 117 D C 2.056 178.426 176.300 0.118 0.000 0.990 117 D CA 1.162 55.277 54.000 0.192 0.000 0.839 117 D CB -0.014 40.892 40.800 0.176 0.000 0.948 117 D HN 0.492 nan 8.370 nan 0.000 0.460 118 E N 0.307 120.559 120.200 0.087 0.000 2.077 118 E HA -0.164 4.171 4.350 -0.025 0.000 0.193 118 E C 2.178 178.817 176.600 0.065 0.000 0.989 118 E CA 0.311 56.747 56.400 0.060 0.000 0.800 118 E CB -0.094 29.630 29.700 0.041 0.000 0.746 118 E HN 0.111 nan 8.360 nan 0.000 0.452 119 L N 1.277 122.542 121.223 0.069 0.000 2.012 119 L HA -0.191 4.134 4.340 -0.025 0.000 0.210 119 L C 2.075 179.022 176.870 0.128 0.000 1.073 119 L CA 1.663 56.547 54.840 0.074 0.000 0.748 119 L CB -0.463 41.622 42.059 0.044 0.000 0.891 119 L HN 0.108 nan 8.230 nan 0.000 0.431 120 L N -0.657 120.647 121.223 0.135 0.000 2.131 120 L HA -0.205 4.121 4.340 -0.025 0.000 0.210 120 L C 2.475 179.386 176.870 0.067 0.000 1.092 120 L CA 1.367 56.279 54.840 0.120 0.000 0.759 120 L CB -0.775 41.361 42.059 0.130 0.000 0.903 120 L HN 0.398 nan 8.230 nan 0.000 0.435 121 E N 0.004 120.239 120.200 0.058 0.000 2.209 121 E HA -0.169 4.166 4.350 -0.025 0.000 0.196 121 E C 1.566 178.172 176.600 0.009 0.000 0.993 121 E CA 1.522 57.937 56.400 0.025 0.000 0.819 121 E CB 0.028 29.744 29.700 0.027 0.000 0.745 121 E HN 0.518 nan 8.360 nan 0.000 0.477 122 V N -1.919 118.017 119.914 0.037 0.000 3.121 122 V HA 0.227 4.332 4.120 -0.025 0.000 0.344 122 V C 0.136 176.217 176.094 -0.021 0.000 1.390 122 V CA -0.367 61.941 62.300 0.012 0.000 1.177 122 V CB 0.611 32.472 31.823 0.064 0.000 1.163 122 V HN -0.141 nan 8.190 nan 0.000 0.484 123 T N 1.493 116.039 114.554 -0.013 0.000 2.821 123 T HA 0.359 4.694 4.350 -0.025 0.000 0.307 123 T C 0.401 174.981 174.700 -0.200 0.000 1.034 123 T CA -0.223 61.826 62.100 -0.085 0.000 0.953 123 T CB 1.352 70.293 68.868 0.122 0.000 0.968 123 T HN 0.299 nan 8.240 nan 0.000 0.462 124 D N 1.725 121.887 120.400 -0.398 0.000 2.183 124 D HA 0.039 4.664 4.640 -0.025 0.000 0.203 124 D C 0.388 176.502 176.300 -0.310 0.000 0.969 124 D CA 0.775 54.536 54.000 -0.399 0.000 0.842 124 D CB 0.453 40.821 40.800 -0.721 0.000 0.957 124 D HN 0.251 nan 8.370 nan 0.000 0.484 125 L N 0.368 121.393 121.223 -0.329 0.000 2.464 125 L HA 0.330 4.655 4.340 -0.025 0.000 0.266 125 L C -1.469 175.311 176.870 -0.150 0.000 0.965 125 L CA -0.713 53.973 54.840 -0.257 0.000 0.833 125 L CB 2.467 44.304 42.059 -0.370 0.000 1.296 125 L HN -0.367 nan 8.230 nan 0.000 0.405 126 V N 5.688 125.558 119.914 -0.072 0.000 2.347 126 V HA 0.471 4.576 4.120 -0.025 0.000 0.280 126 V C 0.038 176.178 176.094 0.077 0.000 1.021 126 V CA -0.322 62.009 62.300 0.051 0.000 0.847 126 V CB 1.424 33.316 31.823 0.115 0.000 0.990 126 V HN 0.890 nan 8.190 nan 0.000 0.444 127 M N 6.668 126.340 119.600 0.121 0.000 2.069 127 M HA 0.517 4.983 4.480 -0.025 0.000 0.349 127 M C -1.166 175.274 176.300 0.233 0.000 1.194 127 M CA -0.381 55.036 55.300 0.196 0.000 1.081 127 M CB 0.848 33.563 32.600 0.193 0.000 1.500 127 M HN 0.584 nan 8.290 nan 0.000 0.438 128 L N 5.569 126.944 121.223 0.252 0.000 2.272 128 L HA 0.505 4.830 4.340 -0.025 0.000 0.289 128 L C -1.246 175.774 176.870 0.251 0.000 1.032 128 L CA 0.163 55.162 54.840 0.266 0.000 0.810 128 L CB 1.248 43.475 42.059 0.279 0.000 1.205 128 L HN 0.644 nan 8.230 nan 0.000 0.422 129 D N 5.511 126.055 120.400 0.241 0.000 2.325 129 D HA 0.339 4.964 4.640 -0.025 0.000 0.251 129 D C -0.597 175.850 176.300 0.244 0.000 1.196 129 D CA 0.409 54.545 54.000 0.225 0.000 0.866 129 D CB 0.755 41.672 40.800 0.196 0.000 1.101 129 D HN 0.438 nan 8.370 nan 0.000 0.476 130 L N 3.862 125.247 121.223 0.271 0.000 2.301 130 L HA 0.268 4.593 4.340 -0.025 0.000 0.278 130 L C 1.170 178.251 176.870 0.351 0.000 1.022 130 L CA -0.443 54.577 54.840 0.299 0.000 0.854 130 L CB 1.057 43.285 42.059 0.283 0.000 1.226 130 L HN 0.366 nan 8.230 nan 0.000 0.429 131 K N 1.381 121.943 120.400 0.269 0.000 2.296 131 K HA 0.084 4.389 4.320 -0.025 0.000 0.200 131 K C 0.221 176.927 176.600 0.176 0.000 1.048 131 K CA 0.514 56.886 56.287 0.142 0.000 0.966 131 K CB 0.290 32.784 32.500 -0.010 0.000 0.754 131 K HN 0.399 nan 8.250 nan 0.000 0.466 132 Q N -0.651 119.373 119.800 0.373 0.000 2.825 132 Q HA 0.087 4.412 4.340 -0.025 0.000 0.219 132 Q C -0.159 176.005 176.000 0.272 0.000 0.942 132 Q CA -0.014 56.003 55.803 0.357 0.000 1.147 132 Q CB 1.215 30.116 28.738 0.271 0.000 1.723 132 Q HN 0.006 nan 8.270 nan 0.000 0.541 133 M N 0.539 120.238 119.600 0.165 0.000 2.254 133 M HA -0.011 4.454 4.480 -0.025 0.000 0.265 133 M C 0.728 177.036 176.300 0.012 0.000 1.066 133 M CA 0.884 56.188 55.300 0.006 0.000 1.123 133 M CB -0.770 31.809 32.600 -0.034 0.000 1.388 133 M HN 0.433 nan 8.290 nan 0.000 0.425 134 N N 1.957 120.707 118.700 0.083 0.000 2.399 134 N HA -0.024 4.701 4.740 -0.025 0.000 0.259 134 N C 0.399 175.975 175.510 0.110 0.000 1.160 134 N CA 0.160 53.256 53.050 0.075 0.000 0.946 134 N CB 0.623 39.161 38.487 0.085 0.000 1.156 134 N HN -0.011 nan 8.380 nan 0.000 0.489 135 D N 2.774 123.219 120.400 0.075 0.000 2.178 135 D HA -0.162 4.463 4.640 -0.025 0.000 0.201 135 D C 1.009 177.388 176.300 0.133 0.000 0.980 135 D CA 1.338 55.399 54.000 0.102 0.000 0.842 135 D CB 0.320 41.182 40.800 0.104 0.000 0.948 135 D HN 0.682 nan 8.370 nan 0.000 0.472 136 E N -0.330 119.928 120.200 0.096 0.000 2.038 136 E HA -0.177 4.159 4.350 -0.025 0.000 0.195 136 E C 2.064 178.725 176.600 0.103 0.000 1.000 136 E CA 0.784 57.230 56.400 0.077 0.000 0.803 136 E CB 0.010 29.735 29.700 0.041 0.000 0.750 136 E HN 0.346 nan 8.360 nan 0.000 0.448 137 I N 0.828 121.470 120.570 0.121 0.000 2.252 137 I HA -0.225 3.931 4.170 -0.025 0.000 0.245 137 I C 2.461 178.729 176.117 0.252 0.000 1.102 137 I CA 1.392 62.796 61.300 0.173 0.000 1.385 137 I CB -1.501 36.599 38.000 0.166 0.000 1.064 137 I HN 0.269 nan 8.210 nan 0.000 0.414 138 H N 1.848 120.989 119.070 0.119 0.000 2.319 138 H HA -0.202 4.338 4.556 -0.027 0.000 0.297 138 H C 2.102 177.456 175.328 0.043 0.000 1.097 138 H CA 2.092 58.184 56.048 0.074 0.000 1.285 138 H CB 0.135 29.934 29.762 0.061 0.000 1.368 138 H HN 0.424 nan 8.280 nan 0.000 0.495 139 Q N 0.041 119.993 119.800 0.253 0.000 2.096 139 Q HA -0.171 4.154 4.340 -0.025 0.000 0.204 139 Q C 2.142 178.192 176.000 0.084 0.000 0.982 139 Q CA 1.970 57.864 55.803 0.153 0.000 0.850 139 Q CB -0.076 28.728 28.738 0.111 0.000 0.901 139 Q HN 0.565 nan 8.270 nan 0.000 0.422 140 N N -0.096 118.691 118.700 0.144 0.000 2.309 140 N HA -0.120 4.605 4.740 -0.025 0.000 0.182 140 N C 1.374 176.981 175.510 0.162 0.000 1.018 140 N CA 0.607 53.788 53.050 0.217 0.000 0.876 140 N CB 0.051 38.742 38.487 0.341 0.000 0.972 140 N HN 0.095 nan 8.380 nan 0.000 0.434 141 L N -0.494 120.741 121.223 0.020 0.000 2.202 141 L HA 0.144 4.469 4.340 -0.025 0.000 0.205 141 L C 1.456 178.032 176.870 -0.490 0.000 1.083 141 L CA 1.041 55.605 54.840 -0.460 0.000 0.790 141 L CB 0.104 41.880 42.059 -0.472 0.000 0.942 141 L HN -0.057 nan 8.230 nan 0.000 0.452 142 V N -0.928 118.741 119.914 -0.408 0.000 2.922 142 V HA 0.432 4.537 4.120 -0.025 0.000 0.242 142 V C 1.709 177.637 176.094 -0.276 0.000 1.094 142 V CA 0.812 62.863 62.300 -0.415 0.000 1.106 142 V CB -0.069 31.424 31.823 -0.550 0.000 0.799 142 V HN 0.563 nan 8.190 nan 0.000 0.474 143 G N 0.679 109.380 108.800 -0.165 0.000 2.184 143 G HA2 -0.142 3.803 3.960 -0.025 0.000 0.206 143 G HA3 -0.142 3.803 3.960 -0.025 0.000 0.206 143 G C 0.171 175.024 174.900 -0.079 0.000 0.995 143 G CA 0.333 45.360 45.100 -0.121 0.000 0.651 143 G HN 1.266 nan 8.290 nan 0.000 0.511 144 V N -2.290 117.603 119.914 -0.034 0.000 3.159 144 V HA 0.925 5.030 4.120 -0.025 0.000 0.308 144 V C 0.332 176.534 176.094 0.180 0.000 1.190 144 V CA 0.020 62.342 62.300 0.037 0.000 1.037 144 V CB 1.385 33.156 31.823 -0.087 0.000 1.060 144 V HN 1.195 nan 8.190 nan 0.000 0.437 145 S N 1.113 116.898 115.700 0.141 0.000 2.603 145 S HA 0.287 4.742 4.470 -0.025 0.000 0.268 145 S C 0.969 175.532 174.600 -0.062 0.000 1.317 145 S CA 0.249 58.494 58.200 0.076 0.000 1.012 145 S CB 0.639 63.862 63.200 0.038 0.000 0.926 145 S HN 1.230 nan 8.310 nan 0.000 0.539 146 N N 1.723 120.190 118.700 -0.388 0.000 2.398 146 N HA 0.031 4.756 4.740 -0.025 0.000 0.188 146 N C 0.842 176.309 175.510 -0.072 0.000 1.122 146 N CA 0.595 53.336 53.050 -0.515 0.000 0.866 146 N CB -0.632 37.371 38.487 -0.807 0.000 0.970 146 N HN 0.667 nan 8.380 nan 0.000 0.462 147 H N 1.201 120.217 119.070 -0.089 0.000 2.289 147 H HA -0.002 4.540 4.556 -0.024 0.000 0.294 147 H C 1.892 177.249 175.328 0.048 0.000 1.095 147 H CA 2.181 58.219 56.048 -0.016 0.000 1.256 147 H CB 0.042 29.804 29.762 -0.000 0.000 1.359 147 H HN 0.229 nan 8.280 nan 0.000 0.487 148 R N -0.692 119.929 120.500 0.202 0.000 2.073 148 R HA -0.103 4.222 4.340 -0.025 0.000 0.234 148 R C 2.371 178.801 176.300 0.217 0.000 1.134 148 R CA 1.794 57.985 56.100 0.151 0.000 0.952 148 R CB -0.424 29.855 30.300 -0.035 0.000 0.850 148 R HN 0.287 nan 8.270 nan 0.000 0.433 149 T N 1.527 116.226 114.554 0.241 0.000 2.684 149 T HA -0.140 4.195 4.350 -0.025 0.000 0.267 149 T C 1.685 176.558 174.700 0.289 0.000 1.036 149 T CA 1.122 63.393 62.100 0.284 0.000 1.148 149 T CB -0.176 68.843 68.868 0.251 0.000 0.863 149 T HN -0.004 nan 8.240 nan 0.000 0.436 150 L N 1.124 122.436 121.223 0.149 0.000 2.083 150 L HA -0.031 4.294 4.340 -0.025 0.000 0.209 150 L C 2.573 179.592 176.870 0.249 0.000 1.083 150 L CA 1.607 56.518 54.840 0.118 0.000 0.752 150 L CB -0.736 41.230 42.059 -0.155 0.000 0.899 150 L HN 0.163 nan 8.230 nan 0.000 0.433 151 E N -1.303 119.030 120.200 0.222 0.000 2.072 151 E HA -0.238 4.097 4.350 -0.025 0.000 0.191 151 E C 2.184 178.988 176.600 0.340 0.000 0.985 151 E CA 1.023 57.563 56.400 0.232 0.000 0.801 151 E CB -0.474 29.347 29.700 0.201 0.000 0.750 151 E HN 0.383 nan 8.360 nan 0.000 0.452 152 F N 1.795 121.912 119.950 0.279 0.000 2.095 152 F HA -0.228 4.283 4.527 -0.026 0.000 0.298 152 F C 2.264 178.254 175.800 0.317 0.000 1.104 152 F CA 1.483 59.680 58.000 0.329 0.000 1.232 152 F CB -0.547 38.589 39.000 0.227 0.000 0.987 152 F HN -0.012 nan 8.300 nan 0.000 0.475 153 A N 0.247 123.222 122.820 0.259 0.000 1.883 153 A HA -0.252 4.053 4.320 -0.025 0.000 0.217 153 A C 2.268 179.883 177.584 0.051 0.000 1.186 153 A CA 2.103 54.231 52.037 0.151 0.000 0.624 153 A CB -0.733 18.485 19.000 0.364 0.000 0.822 153 A HN 0.489 nan 8.150 nan 0.000 0.444 154 K N -2.004 118.471 120.400 0.125 0.000 2.148 154 K HA -0.128 4.177 4.320 -0.025 0.000 0.204 154 K C 1.926 178.527 176.600 0.002 0.000 1.050 154 K CA 1.435 57.742 56.287 0.035 0.000 0.942 154 K CB -0.319 32.234 32.500 0.088 0.000 0.724 154 K HN 0.612 nan 8.250 nan 0.000 0.446 155 Y N 1.913 122.159 120.300 -0.091 0.000 2.181 155 Y HA -0.178 4.356 4.550 -0.026 0.000 0.288 155 Y C 1.774 177.569 175.900 -0.175 0.000 1.146 155 Y CA 1.332 59.357 58.100 -0.124 0.000 1.164 155 Y CB -0.152 38.274 38.460 -0.056 0.000 0.982 155 Y HN -0.087 nan 8.280 nan 0.000 0.515 156 L N -0.653 120.446 121.223 -0.207 0.000 2.093 156 L HA -0.190 4.135 4.340 -0.025 0.000 0.208 156 L C 2.748 179.504 176.870 -0.190 0.000 1.085 156 L CA 1.021 55.713 54.840 -0.246 0.000 0.755 156 L CB -1.000 40.906 42.059 -0.254 0.000 0.904 156 L HN 0.301 nan 8.230 nan 0.000 0.435 157 A N 0.284 123.010 122.820 -0.156 0.000 1.858 157 A HA -0.247 4.058 4.320 -0.025 0.000 0.216 157 A C 2.164 179.662 177.584 -0.143 0.000 1.190 157 A CA 1.896 53.854 52.037 -0.130 0.000 0.617 157 A CB -0.788 18.134 19.000 -0.131 0.000 0.827 157 A HN 0.467 nan 8.150 nan 0.000 0.443 158 N N -0.507 118.088 118.700 -0.175 0.000 2.364 158 N HA -0.140 4.585 4.740 -0.025 0.000 0.183 158 N C 1.245 176.631 175.510 -0.206 0.000 1.022 158 N CA 1.304 54.247 53.050 -0.178 0.000 0.883 158 N CB -0.053 38.319 38.487 -0.193 0.000 0.965 158 N HN 0.377 nan 8.380 nan 0.000 0.438 159 K N 0.554 120.800 120.400 -0.257 0.000 2.393 159 K HA 0.143 4.448 4.320 -0.025 0.000 0.193 159 K C -0.305 176.213 176.600 -0.136 0.000 1.026 159 K CA 0.001 56.151 56.287 -0.227 0.000 1.064 159 K CB 0.280 32.599 32.500 -0.301 0.000 0.833 159 K HN 0.140 nan 8.250 nan 0.000 0.521 160 N N -0.291 118.339 118.700 -0.117 0.000 2.756 160 N HA -0.151 4.574 4.740 -0.025 0.000 0.248 160 N C -1.487 173.987 175.510 -0.059 0.000 1.062 160 N CA 0.449 53.455 53.050 -0.074 0.000 0.696 160 N CB -1.237 37.215 38.487 -0.058 0.000 0.946 160 N HN -0.121 nan 8.380 nan 0.000 0.548 161 V N -0.229 119.645 119.914 -0.066 0.000 2.465 161 V HA 0.602 4.707 4.120 -0.025 0.000 0.279 161 V C 1.081 177.163 176.094 -0.021 0.000 1.045 161 V CA -0.363 61.909 62.300 -0.046 0.000 0.938 161 V CB 1.271 33.063 31.823 -0.052 0.000 0.986 161 V HN 0.374 nan 8.190 nan 0.000 0.467 162 K N 3.788 124.181 120.400 -0.011 0.000 2.416 162 K HA 0.513 4.818 4.320 -0.025 0.000 0.283 162 K C -0.597 176.021 176.600 0.029 0.000 1.037 162 K CA -0.010 56.292 56.287 0.024 0.000 0.995 162 K CB 0.513 33.023 32.500 0.017 0.000 0.938 162 K HN 0.588 nan 8.250 nan 0.000 0.475 163 V N 2.638 122.618 119.914 0.111 0.000 2.709 163 V HA 0.606 4.711 4.120 -0.025 0.000 0.308 163 V C -1.154 175.164 176.094 0.372 0.000 1.062 163 V CA -1.177 61.217 62.300 0.157 0.000 0.901 163 V CB 1.678 33.568 31.823 0.113 0.000 1.003 163 V HN 0.932 nan 8.190 nan 0.000 0.425 164 W N 3.863 125.204 121.300 0.069 0.000 2.627 164 W HA 0.732 5.377 4.660 -0.025 0.000 0.339 164 W C -0.536 176.030 176.519 0.078 0.000 1.058 164 W CA -1.223 56.163 57.345 0.068 0.000 1.223 164 W CB 1.378 30.887 29.460 0.083 0.000 1.389 164 W HN 0.210 nan 8.180 nan 0.000 0.541 165 I N 2.787 123.511 120.570 0.257 0.000 2.493 165 I HA 0.447 4.603 4.170 -0.025 0.000 0.298 165 I C -0.048 176.182 176.117 0.189 0.000 0.998 165 I CA -1.260 60.156 61.300 0.192 0.000 1.137 165 I CB 1.887 39.945 38.000 0.097 0.000 1.310 165 I HN 0.325 nan 8.210 nan 0.000 0.445 166 R N 4.932 125.560 120.500 0.213 0.000 2.534 166 R HA 0.432 4.758 4.340 -0.025 0.000 0.301 166 R C -2.130 174.316 176.300 0.244 0.000 0.961 166 R CA -0.521 55.701 56.100 0.203 0.000 0.871 166 R CB 1.745 32.164 30.300 0.199 0.000 1.170 166 R HN 0.570 nan 8.270 nan 0.000 0.446 167 Y N 3.849 124.177 120.300 0.046 0.000 2.346 167 Y HA 0.338 4.874 4.550 -0.024 0.000 0.332 167 Y C -1.294 174.598 175.900 -0.014 0.000 0.985 167 Y CA -0.699 57.420 58.100 0.031 0.000 1.112 167 Y CB 1.718 40.186 38.460 0.014 0.000 1.170 167 Y HN 0.288 nan 8.280 nan 0.000 0.447 168 V N 7.243 126.936 119.914 -0.369 0.000 2.406 168 V HA 0.257 4.362 4.120 -0.025 0.000 0.272 168 V C -0.379 175.409 176.094 -0.510 0.000 1.043 168 V CA -0.714 61.347 62.300 -0.399 0.000 0.915 168 V CB 1.029 32.546 31.823 -0.510 0.000 0.988 168 V HN 0.588 nan 8.190 nan 0.000 0.466 169 V N 6.454 126.190 119.914 -0.297 0.000 2.385 169 V HA 0.348 4.453 4.120 -0.025 0.000 0.269 169 V C -0.012 176.036 176.094 -0.076 0.000 1.043 169 V CA -0.155 62.043 62.300 -0.171 0.000 0.906 169 V CB 1.556 33.334 31.823 -0.075 0.000 0.995 169 V HN 0.609 nan 8.190 nan 0.000 0.467 170 V N 8.569 128.464 119.914 -0.033 0.000 2.443 170 V HA 0.567 4.672 4.120 -0.025 0.000 0.293 170 V C -2.516 173.626 176.094 0.080 0.000 1.021 170 V CA -2.515 59.789 62.300 0.006 0.000 0.848 170 V CB 2.620 34.382 31.823 -0.101 0.000 0.998 170 V HN 0.733 nan 8.190 nan 0.000 0.424 171 P HA 0.267 nan 4.420 nan 0.000 0.261 171 P C 0.910 178.284 177.300 0.123 0.000 1.183 171 P CA 1.769 64.919 63.100 0.084 0.000 0.761 171 P CB 0.664 32.405 31.700 0.068 0.000 0.785 172 G N 1.265 110.106 108.800 0.069 0.000 2.217 172 G HA2 -0.266 3.679 3.960 -0.025 0.000 0.246 172 G HA3 -0.266 3.679 3.960 -0.025 0.000 0.246 172 G C 0.441 175.250 174.900 -0.152 0.000 0.990 172 G CA -0.001 45.072 45.100 -0.044 0.000 0.627 172 G HN 0.497 nan 8.290 nan 0.000 0.522 173 W N 0.129 121.401 121.300 -0.047 0.000 3.772 173 W HA 0.370 5.016 4.660 -0.024 0.000 0.224 173 W C 2.260 178.775 176.519 -0.008 0.000 1.009 173 W CA 1.376 58.696 57.345 -0.040 0.000 1.889 173 W CB -0.247 29.169 29.460 -0.074 0.000 0.909 173 W HN 0.642 nan 8.180 nan 0.000 0.794 174 S N -0.411 115.431 115.700 0.237 0.000 2.749 174 S HA 0.037 4.493 4.470 -0.025 0.000 0.246 174 S C 0.708 175.420 174.600 0.186 0.000 1.023 174 S CA 0.138 58.440 58.200 0.169 0.000 1.012 174 S CB -0.437 62.724 63.200 -0.066 0.000 0.942 174 S HN 0.291 nan 8.310 nan 0.000 0.531 175 D N 0.532 121.016 120.400 0.140 0.000 2.350 175 D HA -0.011 4.615 4.640 -0.025 0.000 0.213 175 D C 0.224 176.588 176.300 0.107 0.000 1.031 175 D CA -0.216 53.852 54.000 0.114 0.000 0.861 175 D CB -0.419 40.428 40.800 0.078 0.000 0.926 175 D HN 0.352 nan 8.370 nan 0.000 0.520 176 D N 1.360 121.827 120.400 0.111 0.000 2.478 176 D HA -0.096 4.530 4.640 -0.025 0.000 0.234 176 D C 0.649 177.017 176.300 0.114 0.000 1.154 176 D CA 0.145 54.201 54.000 0.094 0.000 0.874 176 D CB 1.058 41.910 40.800 0.087 0.000 1.198 176 D HN -0.119 nan 8.370 nan 0.000 0.455 177 D N 1.623 122.092 120.400 0.115 0.000 2.213 177 D HA -0.137 4.488 4.640 -0.025 0.000 0.205 177 D C 1.241 177.690 176.300 0.249 0.000 0.961 177 D CA 0.423 54.523 54.000 0.167 0.000 0.853 177 D CB 0.010 40.915 40.800 0.175 0.000 0.967 177 D HN 0.601 nan 8.370 nan 0.000 0.496 178 D N 0.665 121.168 120.400 0.170 0.000 2.218 178 D HA -0.083 4.542 4.640 -0.025 0.000 0.204 178 D C 1.480 177.868 176.300 0.146 0.000 0.976 178 D CA 0.627 54.717 54.000 0.150 0.000 0.853 178 D CB 0.402 41.250 40.800 0.079 0.000 0.939 178 D HN -0.042 nan 8.370 nan 0.000 0.481 179 S N -0.155 115.622 115.700 0.129 0.000 2.425 179 S HA 0.091 4.547 4.470 -0.025 0.000 0.225 179 S C 2.090 176.715 174.600 0.042 0.000 1.024 179 S CA 0.599 58.866 58.200 0.112 0.000 0.951 179 S CB 0.177 63.479 63.200 0.170 0.000 0.796 179 S HN 0.409 nan 8.310 nan 0.000 0.498 180 A N 1.643 124.480 122.820 0.027 0.000 1.930 180 A HA -0.134 4.172 4.320 -0.025 0.000 0.217 180 A C 1.847 179.341 177.584 -0.150 0.000 1.175 180 A CA 1.180 53.143 52.037 -0.124 0.000 0.627 180 A CB -0.738 18.198 19.000 -0.107 0.000 0.815 180 A HN 0.507 nan 8.150 nan 0.000 0.443 181 H N -0.545 118.535 119.070 0.017 0.000 2.395 181 H HA -0.005 4.571 4.556 0.034 0.000 0.299 181 H C 2.342 177.598 175.328 -0.119 0.000 1.070 181 H CA 1.537 57.612 56.048 0.046 0.000 1.356 181 H CB -0.037 29.815 29.762 0.150 0.000 1.401 181 H HN 0.474 nan 8.280 nan 0.000 0.524 182 R N 0.141 120.675 120.500 0.056 0.000 2.081 182 R HA -0.114 4.212 4.340 -0.025 0.000 0.235 182 R C 2.397 178.663 176.300 -0.057 0.000 1.131 182 R CA 0.941 57.043 56.100 0.005 0.000 0.960 182 R CB -0.251 30.061 30.300 0.020 0.000 0.856 182 R HN 0.108 nan 8.270 nan 0.000 0.436 183 L N 0.227 121.378 121.223 -0.121 0.000 2.027 183 L HA 0.006 4.331 4.340 -0.025 0.000 0.206 183 L C 2.126 178.876 176.870 -0.200 0.000 1.074 183 L CA 2.126 56.871 54.840 -0.159 0.000 0.745 183 L CB -0.937 40.899 42.059 -0.372 0.000 0.898 183 L HN 0.167 nan 8.230 nan 0.000 0.433 184 G N -1.155 107.437 108.800 -0.346 0.000 2.418 184 G HA2 -0.308 3.638 3.960 -0.025 0.000 0.217 184 G HA3 -0.308 3.638 3.960 -0.025 0.000 0.217 184 G C 1.463 175.930 174.900 -0.722 0.000 1.158 184 G CA 0.806 45.623 45.100 -0.472 0.000 0.771 184 G HN 0.559 nan 8.290 nan 0.000 0.545 185 E N -0.473 119.186 120.200 -0.901 0.000 2.007 185 E HA -0.157 4.178 4.350 -0.025 0.000 0.194 185 E C 2.124 178.668 176.600 -0.093 0.000 0.999 185 E CA 0.831 56.950 56.400 -0.468 0.000 0.811 185 E CB -0.361 29.236 29.700 -0.172 0.000 0.762 185 E HN 0.273 nan 8.360 nan 0.000 0.450 186 F N 1.906 121.764 119.950 -0.153 0.000 2.063 186 F HA -0.291 4.218 4.527 -0.030 0.000 0.298 186 F C 2.595 178.365 175.800 -0.049 0.000 1.109 186 F CA 2.704 60.658 58.000 -0.076 0.000 1.212 186 F CB -0.916 38.043 39.000 -0.068 0.000 0.973 186 F HN 0.217 nan 8.300 nan 0.000 0.480 187 T N -1.485 113.038 114.554 -0.052 0.000 2.867 187 T HA -0.114 4.222 4.350 -0.025 0.000 0.268 187 T C 2.248 176.933 174.700 -0.024 0.000 1.057 187 T CA 1.669 63.688 62.100 -0.136 0.000 1.136 187 T CB -1.168 67.563 68.868 -0.229 0.000 0.874 187 T HN 0.406 nan 8.240 nan 0.000 0.466 188 R N 2.022 122.604 120.500 0.137 0.000 2.083 188 R HA -0.108 4.217 4.340 -0.025 0.000 0.237 188 R C 2.091 178.411 176.300 0.033 0.000 1.137 188 R CA 2.133 58.357 56.100 0.207 0.000 0.951 188 R CB -1.800 28.604 30.300 0.174 0.000 0.851 188 R HN 0.637 nan 8.270 nan 0.000 0.434 189 D N -0.030 120.332 120.400 -0.063 0.000 2.144 189 D HA -0.061 4.564 4.640 -0.025 0.000 0.200 189 D C 2.069 178.266 176.300 -0.172 0.000 0.978 189 D CA 1.466 55.400 54.000 -0.111 0.000 0.833 189 D CB -0.123 40.600 40.800 -0.129 0.000 0.961 189 D HN 0.462 nan 8.370 nan 0.000 0.470 190 M N -0.727 118.704 119.600 -0.282 0.000 2.089 190 M HA -0.137 4.328 4.480 -0.025 0.000 0.257 190 M C 1.794 178.020 176.300 -0.124 0.000 1.071 190 M CA 1.942 57.087 55.300 -0.257 0.000 1.096 190 M CB -0.387 32.050 32.600 -0.272 0.000 1.330 190 M HN 0.283 nan 8.290 nan 0.000 0.403 191 G N 0.324 109.085 108.800 -0.066 0.000 2.159 191 G HA2 -0.255 3.690 3.960 -0.025 0.000 0.256 191 G HA3 -0.255 3.690 3.960 -0.025 0.000 0.256 191 G C 0.249 175.148 174.900 -0.002 0.000 0.977 191 G CA 0.641 45.729 45.100 -0.020 0.000 0.652 191 G HN 0.621 nan 8.290 nan 0.000 0.531 192 N N -0.650 118.048 118.700 -0.003 0.000 2.160 192 N HA 0.225 4.950 4.740 -0.025 0.000 0.226 192 N C 0.181 175.730 175.510 0.065 0.000 1.256 192 N CA 0.284 53.347 53.050 0.021 0.000 0.890 192 N CB 0.470 38.953 38.487 -0.008 0.000 1.116 192 N HN 0.291 nan 8.380 nan 0.000 0.517 193 V N 1.561 121.515 119.914 0.067 0.000 2.470 193 V HA 0.406 4.511 4.120 -0.025 0.000 0.276 193 V C 1.480 177.652 176.094 0.131 0.000 1.040 193 V CA 0.677 63.032 62.300 0.092 0.000 1.008 193 V CB 0.464 32.286 31.823 -0.002 0.000 0.990 193 V HN 0.528 nan 8.190 nan 0.000 0.477 194 E N 4.324 124.638 120.200 0.191 0.000 2.452 194 E HA 0.245 4.580 4.350 -0.025 0.000 0.197 194 E C 0.708 177.297 176.600 -0.018 0.000 1.022 194 E CA 0.422 56.914 56.400 0.154 0.000 0.890 194 E CB 0.546 30.424 29.700 0.296 0.000 0.918 194 E HN 0.673 nan 8.360 nan 0.000 0.496 195 K N -0.574 119.760 120.400 -0.110 0.000 2.636 195 K HA 0.431 4.736 4.320 -0.025 0.000 0.268 195 K C -1.992 174.489 176.600 -0.198 0.000 0.958 195 K CA -0.526 55.595 56.287 -0.276 0.000 0.875 195 K CB 1.243 33.327 32.500 -0.694 0.000 1.382 195 K HN 0.137 nan 8.250 nan 0.000 0.405 196 I N 2.287 122.778 120.570 -0.131 0.000 2.474 196 I HA 0.375 4.530 4.170 -0.025 0.000 0.294 196 I C -0.066 176.036 176.117 -0.026 0.000 1.005 196 I CA -0.589 60.673 61.300 -0.062 0.000 1.113 196 I CB 1.812 39.763 38.000 -0.082 0.000 1.289 196 I HN 0.797 nan 8.210 nan 0.000 0.436 197 E N 7.464 127.686 120.200 0.037 0.000 2.129 197 E HA 0.604 4.939 4.350 -0.025 0.000 0.268 197 E C -1.041 175.616 176.600 0.095 0.000 0.900 197 E CA -0.598 55.845 56.400 0.072 0.000 0.755 197 E CB 1.550 31.309 29.700 0.099 0.000 1.117 197 E HN 0.593 nan 8.360 nan 0.000 0.410 198 L N 2.975 124.242 121.223 0.075 0.000 2.255 198 L HA 0.459 4.785 4.340 -0.025 0.000 0.289 198 L C -0.023 176.805 176.870 -0.069 0.000 1.046 198 L CA -0.502 54.326 54.840 -0.020 0.000 0.816 198 L CB 1.125 43.063 42.059 -0.201 0.000 1.197 198 L HN 0.602 nan 8.230 nan 0.000 0.427 199 L N 7.301 128.488 121.223 -0.060 0.000 2.287 199 L HA 0.581 4.906 4.340 -0.025 0.000 0.287 199 L C -2.166 174.591 176.870 -0.189 0.000 1.022 199 L CA -1.624 53.162 54.840 -0.089 0.000 0.814 199 L CB 1.939 43.964 42.059 -0.056 0.000 1.217 199 L HN 0.310 nan 8.230 nan 0.000 0.420 200 P HA 0.020 nan 4.420 nan 0.000 0.280 200 P C -1.061 176.066 177.300 -0.289 0.000 1.244 200 P CA -0.112 62.849 63.100 -0.232 0.000 0.784 200 P CB 0.577 32.154 31.700 -0.204 0.000 0.913 201 Y N 4.103 124.251 120.300 -0.254 0.000 2.903 201 Y HA -0.057 4.479 4.550 -0.024 0.000 0.338 201 Y C -0.364 175.492 175.900 -0.073 0.000 1.265 201 Y CA 0.827 58.792 58.100 -0.226 0.000 1.532 201 Y CB 0.100 38.472 38.460 -0.146 0.000 1.293 201 Y HN 0.459 nan 8.280 nan 0.000 0.609 202 H N 4.683 123.114 119.070 -1.065 0.000 2.856 202 H HA 0.120 4.662 4.556 -0.023 0.000 0.355 202 H C -0.872 173.950 175.328 -0.843 0.000 1.079 202 H CA -0.936 54.622 56.048 -0.818 0.000 1.240 202 H CB 1.430 31.035 29.762 -0.262 0.000 1.701 202 H HN 0.765 nan 8.280 nan 0.000 0.527 203 E N 5.121 124.997 120.200 -0.539 0.000 2.515 203 E HA 0.102 4.437 4.350 -0.025 0.000 0.315 203 E C -0.953 175.596 176.600 -0.085 0.000 1.523 203 E CA -0.204 56.069 56.400 -0.213 0.000 1.704 203 E CB -0.001 29.662 29.700 -0.061 0.000 1.395 203 E HN 0.347 nan 8.360 nan 0.000 0.490 204 L N 0.229 121.442 121.223 -0.016 0.000 2.331 204 L HA 0.524 4.850 4.340 -0.025 0.000 0.275 204 L C 0.879 177.809 176.870 0.099 0.000 1.022 204 L CA 0.398 55.261 54.840 0.039 0.000 0.812 204 L CB 1.210 43.258 42.059 -0.019 0.000 1.257 204 L HN 0.496 nan 8.230 nan 0.000 0.435 205 G N 2.696 111.520 108.800 0.040 0.000 2.157 205 G HA2 -0.328 3.617 3.960 -0.025 0.000 0.248 205 G HA3 -0.328 3.617 3.960 -0.025 0.000 0.248 205 G C 0.928 175.712 174.900 -0.193 0.000 0.979 205 G CA 0.590 45.574 45.100 -0.193 0.000 0.650 205 G HN 0.765 nan 8.290 nan 0.000 0.529 206 K N 0.709 121.093 120.400 -0.027 0.000 2.211 206 K HA -0.127 4.178 4.320 -0.025 0.000 0.203 206 K C 2.194 178.831 176.600 0.062 0.000 1.050 206 K CA 1.485 57.785 56.287 0.021 0.000 0.945 206 K CB -0.306 32.216 32.500 0.037 0.000 0.732 206 K HN 0.748 nan 8.250 nan 0.000 0.451 207 H N -0.458 118.638 119.070 0.043 0.000 2.559 207 H HA 0.043 4.585 4.556 -0.024 0.000 0.273 207 H C 0.822 176.166 175.328 0.027 0.000 1.000 207 H CA 0.528 56.593 56.048 0.027 0.000 1.195 207 H CB 0.067 29.826 29.762 -0.004 0.000 1.368 207 H HN 0.231 nan 8.280 nan 0.000 0.592 208 K N -0.099 120.147 120.400 -0.257 0.000 2.262 208 K HA -0.016 4.289 4.320 -0.025 0.000 0.200 208 K C 1.459 177.972 176.600 -0.146 0.000 1.049 208 K CA 0.549 56.702 56.287 -0.223 0.000 0.979 208 K CB 0.110 32.409 32.500 -0.335 0.000 0.773 208 K HN 0.205 nan 8.250 nan 0.000 0.474 209 W N 0.718 121.886 121.300 -0.220 0.000 2.444 209 W HA -0.093 4.553 4.660 -0.024 0.000 0.308 209 W C 2.179 178.642 176.519 -0.093 0.000 1.183 209 W CA 0.400 57.645 57.345 -0.168 0.000 1.340 209 W CB -0.837 28.547 29.460 -0.127 0.000 1.138 209 W HN -0.193 nan 8.180 nan 0.000 0.510 210 V N 1.052 121.082 119.914 0.193 0.000 2.407 210 V HA -0.258 3.847 4.120 -0.025 0.000 0.248 210 V C 2.065 178.194 176.094 0.059 0.000 1.055 210 V CA 2.483 64.852 62.300 0.114 0.000 1.049 210 V CB -0.960 30.921 31.823 0.097 0.000 0.662 210 V HN 0.111 nan 8.190 nan 0.000 0.455 211 A N -0.301 122.541 122.820 0.038 0.000 1.902 211 A HA -0.135 4.170 4.320 -0.025 0.000 0.217 211 A C 2.381 179.950 177.584 -0.024 0.000 1.181 211 A CA 2.994 55.035 52.037 0.006 0.000 0.623 211 A CB -0.696 18.301 19.000 -0.004 0.000 0.818 211 A HN 1.060 nan 8.150 nan 0.000 0.443 212 M N -0.968 118.595 119.600 -0.061 0.000 2.633 212 M HA 0.459 4.925 4.480 -0.025 0.000 0.226 212 M C 1.386 177.659 176.300 -0.044 0.000 1.137 212 M CA 1.035 56.283 55.300 -0.086 0.000 1.020 212 M CB -1.905 30.584 32.600 -0.184 0.000 1.675 212 M HN 1.909 nan 8.290 nan 0.000 0.500 213 G N 1.321 110.120 108.800 -0.001 0.000 2.363 213 G HA2 -0.130 3.816 3.960 -0.025 0.000 0.286 213 G HA3 -0.130 3.816 3.960 -0.025 0.000 0.286 213 G C -0.403 174.527 174.900 0.049 0.000 0.975 213 G CA 0.494 45.611 45.100 0.027 0.000 1.309 213 G HN 0.914 nan 8.290 nan 0.000 0.491 214 E N -0.714 119.551 120.200 0.108 0.000 2.408 214 E HA 0.479 4.814 4.350 -0.025 0.000 0.275 214 E C -0.664 176.130 176.600 0.324 0.000 0.935 214 E CA -1.110 55.412 56.400 0.203 0.000 0.775 214 E CB 1.565 31.352 29.700 0.145 0.000 1.277 214 E HN 0.167 nan 8.360 nan 0.000 0.455 215 E N 0.601 121.000 120.200 0.331 0.000 2.227 215 E HA 0.310 4.646 4.350 -0.025 0.000 0.282 215 E C -1.606 175.040 176.600 0.077 0.000 1.015 215 E CA -0.093 56.425 56.400 0.195 0.000 0.823 215 E CB 0.389 30.161 29.700 0.119 0.000 1.081 215 E HN 0.582 nan 8.360 nan 0.000 0.396 216 Y N 3.763 123.980 120.300 -0.138 0.000 2.454 216 Y HA 0.290 4.825 4.550 -0.025 0.000 0.345 216 Y C 0.601 176.325 175.900 -0.293 0.000 0.970 216 Y CA -0.829 56.976 58.100 -0.491 0.000 1.204 216 Y CB 0.375 38.549 38.460 -0.476 0.000 1.122 216 Y HN 0.638 nan 8.280 nan 0.000 0.514 217 K N 3.148 123.368 120.400 -0.301 0.000 2.668 217 K HA 0.253 4.558 4.320 -0.025 0.000 0.204 217 K C 0.112 176.621 176.600 -0.151 0.000 1.016 217 K CA 0.589 56.781 56.287 -0.159 0.000 1.131 217 K CB 0.008 32.444 32.500 -0.106 0.000 0.891 217 K HN 0.813 nan 8.250 nan 0.000 0.499 218 L N -1.546 119.563 121.223 -0.190 0.000 3.429 218 L HA 0.080 4.405 4.340 -0.025 0.000 0.311 218 L C 1.476 178.317 176.870 -0.047 0.000 1.274 218 L CA 0.133 54.881 54.840 -0.152 0.000 1.037 218 L CB 0.445 42.349 42.059 -0.258 0.000 1.433 218 L HN 0.153 nan 8.230 nan 0.000 0.614 219 D N 0.538 120.910 120.400 -0.047 0.000 2.351 219 D HA -0.014 4.612 4.640 -0.025 0.000 0.216 219 D C 1.836 178.153 176.300 0.028 0.000 0.968 219 D CA 1.221 55.221 54.000 -0.001 0.000 0.899 219 D CB -0.090 40.698 40.800 -0.020 0.000 0.907 219 D HN 0.446 nan 8.370 nan 0.000 0.514 220 G N -0.878 107.933 108.800 0.019 0.000 3.159 220 G HA2 0.386 4.332 3.960 -0.025 0.000 0.232 220 G HA3 0.386 4.332 3.960 -0.025 0.000 0.232 220 G C 0.419 175.344 174.900 0.043 0.000 1.116 220 G CA 0.222 45.340 45.100 0.030 0.000 0.767 220 G HN 0.428 nan 8.290 nan 0.000 0.547 221 V N 1.784 121.720 119.914 0.037 0.000 2.509 221 V HA 0.379 4.484 4.120 -0.025 0.000 0.284 221 V C 0.186 176.402 176.094 0.205 0.000 1.047 221 V CA -0.825 61.488 62.300 0.022 0.000 0.952 221 V CB 1.325 33.022 31.823 -0.209 0.000 0.988 221 V HN 0.455 nan 8.190 nan 0.000 0.469 222 K N 4.634 125.150 120.400 0.193 0.000 2.166 222 K HA 0.702 5.007 4.320 -0.025 0.000 0.245 222 K C -2.906 173.884 176.600 0.316 0.000 0.967 222 K CA -2.051 54.385 56.287 0.248 0.000 0.863 222 K CB 1.319 33.901 32.500 0.137 0.000 1.107 222 K HN 0.264 nan 8.250 nan 0.000 0.436 223 P HA -0.022 nan 4.420 nan 0.000 0.270 223 P C -2.407 174.993 177.300 0.166 0.000 1.216 223 P CA -0.579 62.662 63.100 0.235 0.000 0.788 223 P CB -0.192 31.613 31.700 0.175 0.000 0.883 224 P HA 0.173 nan 4.420 nan 0.000 0.277 224 P C -0.582 176.759 177.300 0.067 0.000 1.240 224 P CA -0.217 62.928 63.100 0.075 0.000 0.798 224 P CB 0.253 31.974 31.700 0.035 0.000 0.979 225 K N 1.951 122.387 120.400 0.061 0.000 2.401 225 K HA -0.029 4.277 4.320 -0.025 0.000 0.278 225 K C 1.174 177.815 176.600 0.068 0.000 1.018 225 K CA 0.135 56.459 56.287 0.062 0.000 0.981 225 K CB -0.400 32.132 32.500 0.053 0.000 0.933 225 K HN 0.478 nan 8.250 nan 0.000 0.477 226 K N 1.372 121.823 120.400 0.085 0.000 2.127 226 K HA -0.219 4.086 4.320 -0.025 0.000 0.208 226 K C 1.680 178.345 176.600 0.108 0.000 1.047 226 K CA 2.654 59.011 56.287 0.116 0.000 0.927 226 K CB -0.038 32.524 32.500 0.104 0.000 0.716 226 K HN 0.822 nan 8.250 nan 0.000 0.450 227 E N -1.000 119.246 120.200 0.077 0.000 2.072 227 E HA -0.113 4.222 4.350 -0.025 0.000 0.191 227 E C 1.856 178.490 176.600 0.057 0.000 0.985 227 E CA 1.625 58.065 56.400 0.066 0.000 0.801 227 E CB -0.070 29.662 29.700 0.052 0.000 0.750 227 E HN 0.376 nan 8.360 nan 0.000 0.452 228 T N 1.257 115.839 114.554 0.046 0.000 2.720 228 T HA -0.161 4.174 4.350 -0.025 0.000 0.268 228 T C 1.799 176.502 174.700 0.005 0.000 1.037 228 T CA 0.992 63.111 62.100 0.032 0.000 1.144 228 T CB -0.051 68.837 68.868 0.032 0.000 0.864 228 T HN 0.076 nan 8.240 nan 0.000 0.444 229 M N 1.221 120.811 119.600 -0.018 0.000 2.117 229 M HA -0.048 4.417 4.480 -0.025 0.000 0.262 229 M C 2.233 178.500 176.300 -0.055 0.000 1.065 229 M CA 1.372 56.586 55.300 -0.145 0.000 1.114 229 M CB -0.964 31.485 32.600 -0.252 0.000 1.361 229 M HN 0.237 nan 8.290 nan 0.000 0.408 230 E N -0.419 119.827 120.200 0.077 0.000 2.150 230 E HA -0.183 4.152 4.350 -0.025 0.000 0.193 230 E C 2.020 178.656 176.600 0.059 0.000 0.985 230 E CA 0.863 57.329 56.400 0.111 0.000 0.814 230 E CB -0.409 29.361 29.700 0.116 0.000 0.752 230 E HN 0.382 nan 8.360 nan 0.000 0.466 231 R N 1.373 121.897 120.500 0.039 0.000 2.061 231 R HA -0.087 4.239 4.340 -0.025 0.000 0.230 231 R C 2.313 178.622 176.300 0.014 0.000 1.140 231 R CA 1.516 57.635 56.100 0.032 0.000 0.940 231 R CB -1.088 29.234 30.300 0.037 0.000 0.839 231 R HN 0.096 nan 8.270 nan 0.000 0.429 232 V N 1.096 121.010 119.914 0.000 0.000 2.287 232 V HA -0.255 3.850 4.120 -0.025 0.000 0.248 232 V C 2.308 178.386 176.094 -0.027 0.000 1.053 232 V CA 2.554 64.842 62.300 -0.020 0.000 1.027 232 V CB -0.555 31.267 31.823 -0.003 0.000 0.646 232 V HN 0.596 nan 8.190 nan 0.000 0.447 233 K N -0.176 120.213 120.400 -0.017 0.000 2.020 233 K HA -0.183 4.123 4.320 -0.025 0.000 0.212 233 K C 2.092 178.714 176.600 0.038 0.000 1.050 233 K CA 2.198 58.497 56.287 0.021 0.000 0.929 233 K CB -0.999 31.549 32.500 0.080 0.000 0.714 233 K HN 0.579 nan 8.250 nan 0.000 0.443 234 G N 1.051 109.873 108.800 0.036 0.000 2.432 234 G HA2 -0.208 3.738 3.960 -0.025 0.000 0.219 234 G HA3 -0.208 3.738 3.960 -0.025 0.000 0.219 234 G C 1.506 176.411 174.900 0.009 0.000 1.135 234 G CA 0.941 46.058 45.100 0.029 0.000 0.767 234 G HN 0.322 nan 8.290 nan 0.000 0.550 235 I N 0.158 120.718 120.570 -0.016 0.000 2.252 235 I HA -0.080 4.075 4.170 -0.025 0.000 0.245 235 I C 2.632 178.763 176.117 0.023 0.000 1.102 235 I CA 0.618 61.873 61.300 -0.075 0.000 1.385 235 I CB -0.154 37.708 38.000 -0.229 0.000 1.064 235 I HN 0.138 nan 8.210 nan 0.000 0.414 236 L N 0.311 121.568 121.223 0.057 0.000 2.093 236 L HA -0.179 4.146 4.340 -0.025 0.000 0.208 236 L C 2.331 179.342 176.870 0.235 0.000 1.085 236 L CA 1.326 56.280 54.840 0.189 0.000 0.755 236 L CB -0.578 41.532 42.059 0.085 0.000 0.904 236 L HN 0.248 nan 8.230 nan 0.000 0.435 237 E N -0.139 120.127 120.200 0.110 0.000 2.265 237 E HA -0.237 4.098 4.350 -0.025 0.000 0.196 237 E C 2.076 178.669 176.600 -0.013 0.000 0.996 237 E CA 0.655 57.089 56.400 0.057 0.000 0.832 237 E CB -0.060 29.662 29.700 0.035 0.000 0.756 237 E HN 0.568 nan 8.360 nan 0.000 0.491 238 Q N -0.461 119.315 119.800 -0.040 0.000 2.291 238 Q HA -0.120 4.205 4.340 -0.025 0.000 0.205 238 Q C 0.659 176.474 176.000 -0.308 0.000 0.970 238 Q CA 0.882 56.578 55.803 -0.179 0.000 0.876 238 Q CB 0.103 28.693 28.738 -0.246 0.000 0.935 238 Q HN 0.433 nan 8.270 nan 0.000 0.455 239 Y N -0.743 119.473 120.300 -0.139 0.000 2.493 239 Y HA 0.232 4.755 4.550 -0.045 0.000 0.275 239 Y C 1.128 176.705 175.900 -0.539 0.000 1.183 239 Y CA 0.196 58.141 58.100 -0.259 0.000 1.258 239 Y CB 0.714 39.073 38.460 -0.169 0.000 1.108 239 Y HN 0.107 nan 8.280 nan 0.000 0.521 240 G N 0.720 109.353 108.800 -0.279 0.000 2.248 240 G HA2 -0.235 3.710 3.960 -0.025 0.000 0.263 240 G HA3 -0.235 3.710 3.960 -0.025 0.000 0.263 240 G C -0.515 174.217 174.900 -0.281 0.000 1.082 240 G CA -0.289 44.663 45.100 -0.247 0.000 0.863 240 G HN 0.421 nan 8.290 nan 0.000 0.495 241 H N -0.815 118.282 119.070 0.045 0.000 2.492 241 H HA 0.551 5.090 4.556 -0.029 0.000 0.345 241 H C 0.293 175.620 175.328 -0.002 0.000 1.136 241 H CA -0.911 55.150 56.048 0.021 0.000 1.202 241 H CB 1.969 31.745 29.762 0.023 0.000 1.524 241 H HN 0.220 nan 8.280 nan 0.000 0.506 242 K N 2.288 122.751 120.400 0.105 0.000 2.310 242 K HA 0.221 4.527 4.320 -0.025 0.000 0.290 242 K C -1.157 175.444 176.600 0.002 0.000 1.077 242 K CA -0.333 55.967 56.287 0.021 0.000 0.922 242 K CB -0.034 32.446 32.500 -0.034 0.000 1.057 242 K HN 0.290 nan 8.250 nan 0.000 0.479 243 V N 7.190 127.121 119.914 0.028 0.000 2.304 243 V HA 0.223 4.328 4.120 -0.025 0.000 0.269 243 V C 0.440 176.560 176.094 0.044 0.000 1.036 243 V CA -0.477 61.846 62.300 0.040 0.000 0.840 243 V CB 0.668 32.540 31.823 0.082 0.000 1.036 243 V HN 0.886 nan 8.190 nan 0.000 0.466 244 M N 6.104 125.700 119.600 -0.005 0.000 3.742 244 M HA 0.300 4.766 4.480 -0.025 0.000 0.197 244 M C -0.472 175.880 176.300 0.086 0.000 1.417 244 M CA -0.111 55.182 55.300 -0.011 0.000 1.653 244 M CB -0.312 32.220 32.600 -0.114 0.000 1.079 244 M HN 0.616 nan 8.290 nan 0.000 0.558 245 F N 0.000 119.934 119.950 -0.027 0.000 2.286 245 F HA 0.000 4.514 4.527 -0.021 0.000 0.279 245 F CA 0.000 57.993 58.000 -0.011 0.000 1.383 245 F CB 0.000 39.001 39.000 0.001 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574