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 3i5t_1_A DATA FIRST_RESID 10 DATA SEQUENCE AVGAAMRDHI LLPAQEMAKL GKSAQPVLTH AEGIYVHTED GRRLIDGPAG DATA SEQUENCE MWCAQVGYGR REIVDAMAHQ AMVLPYASPW YMATSPAARL AEKIATLTPG DATA SEQUENCE DLNRIFFTTG GSTAVDSALR FSEFYNNVLG RPQKKRIIVR YDGYHGSTAL DATA SEQUENCE TAACTGRTGN WPNFDIAQDR ISFLSSPNPR HAGNRSQEAF LDDLVQEFED DATA SEQUENCE RIESLGPDTI AAFLAEPILA SGGVIIPPAG YHARFKAICE KHDILYISDE DATA SEQUENCE VVTGFGRCGE WFASEKVFGV VPDIITFAKG VTSGYVPLGG LAISEAVLAR DATA SEQUENCE ISGENAKGSW FTNGYTYSNQ PVACAAALAN IELMEREGIV DQAREMADYF DATA SEQUENCE AAALASLRDL PGVAETRSVG LVGCVQCLLD XXXXXGTAED KAFTLKIDER DATA SEQUENCE CFELGLIVRP LGDLCVISPP LIISRAQIDE MVAIMRQAIT EVSAAHGLT 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.601 177.584 0.028 0.000 1.274 10 A CA 0.000 52.051 52.037 0.023 0.000 0.836 10 A CB 0.000 19.011 19.000 0.019 0.000 0.831 11 V N 1.127 121.056 119.914 0.024 0.000 2.358 11 V HA -0.062 4.007 4.120 -0.086 0.000 0.246 11 V C 2.757 178.868 176.094 0.028 0.000 1.047 11 V CA 2.590 64.906 62.300 0.026 0.000 1.035 11 V CB -1.085 30.751 31.823 0.021 0.000 0.658 11 V HN 0.670 nan 8.190 nan 0.000 0.452 12 G N -0.319 108.495 108.800 0.023 0.000 2.422 12 G HA2 -0.196 3.712 3.960 -0.086 0.000 0.218 12 G HA3 -0.196 3.712 3.960 -0.086 0.000 0.218 12 G C 1.724 176.636 174.900 0.019 0.000 1.146 12 G CA 1.007 46.118 45.100 0.018 0.000 0.769 12 G HN 0.602 nan 8.290 nan 0.000 0.547 13 A N 0.901 123.736 122.820 0.024 0.000 1.969 13 A HA 0.394 4.663 4.320 -0.086 0.000 0.218 13 A C 2.740 180.351 177.584 0.045 0.000 1.169 13 A CA 1.945 53.996 52.037 0.024 0.000 0.635 13 A CB -0.527 18.489 19.000 0.026 0.000 0.810 13 A HN 0.668 nan 8.150 nan 0.000 0.445 14 A N -0.793 122.072 122.820 0.075 0.000 1.897 14 A HA -0.030 4.239 4.320 -0.086 0.000 0.215 14 A C 2.166 179.822 177.584 0.121 0.000 1.181 14 A CA 1.668 53.792 52.037 0.145 0.000 0.620 14 A CB -0.441 18.623 19.000 0.108 0.000 0.821 14 A HN 0.400 nan 8.150 nan 0.000 0.443 15 M N -0.722 118.915 119.600 0.063 0.000 2.086 15 M HA -0.120 4.309 4.480 -0.086 0.000 0.261 15 M C 2.272 178.584 176.300 0.020 0.000 1.067 15 M CA 1.565 56.891 55.300 0.043 0.000 1.116 15 M CB -1.133 31.482 32.600 0.024 0.000 1.348 15 M HN 0.496 nan 8.290 nan 0.000 0.407 16 R N 0.313 120.813 120.500 -0.000 0.000 2.083 16 R HA -0.175 4.113 4.340 -0.086 0.000 0.237 16 R C 1.254 177.509 176.300 -0.076 0.000 1.137 16 R CA 1.763 57.846 56.100 -0.028 0.000 0.951 16 R CB -0.044 30.240 30.300 -0.026 0.000 0.851 16 R HN 0.354 nan 8.270 nan 0.000 0.434 17 D N -1.632 118.682 120.400 -0.143 0.000 2.327 17 D HA -0.007 4.582 4.640 -0.086 0.000 0.205 17 D C 1.005 176.973 176.300 -0.555 0.000 0.989 17 D CA 0.844 54.624 54.000 -0.367 0.000 0.873 17 D CB 0.272 40.771 40.800 -0.502 0.000 0.955 17 D HN 0.408 nan 8.370 nan 0.000 0.515 18 H N -1.026 118.050 119.070 0.010 0.000 3.360 18 H HA 0.337 4.841 4.556 -0.087 0.000 0.262 18 H C 0.290 175.627 175.328 0.015 0.000 1.149 18 H CA -0.121 55.934 56.048 0.012 0.000 1.181 18 H CB 1.917 31.686 29.762 0.011 0.000 1.564 18 H HN 0.044 nan 8.280 nan 0.000 0.565 19 I N 2.124 122.745 120.570 0.085 0.000 2.404 19 I HA 0.106 4.225 4.170 -0.086 0.000 0.293 19 I C -0.721 175.420 176.117 0.040 0.000 0.992 19 I CA -1.046 60.292 61.300 0.063 0.000 1.149 19 I CB 2.530 40.563 38.000 0.054 0.000 1.315 19 I HN -0.114 nan 8.210 nan 0.000 0.446 20 L N 8.071 129.321 121.223 0.046 0.000 2.260 20 L HA 0.452 4.740 4.340 -0.086 0.000 0.289 20 L C -0.753 176.145 176.870 0.046 0.000 1.057 20 L CA 0.114 54.980 54.840 0.043 0.000 0.811 20 L CB 0.587 42.677 42.059 0.051 0.000 1.184 20 L HN 0.419 nan 8.230 nan 0.000 0.429 21 L N 6.674 127.921 121.223 0.040 0.000 2.375 21 L HA 0.472 4.760 4.340 -0.086 0.000 0.271 21 L C -1.805 175.097 176.870 0.053 0.000 1.107 21 L CA -1.863 53.000 54.840 0.039 0.000 0.806 21 L CB 0.511 42.585 42.059 0.025 0.000 1.146 21 L HN 0.530 nan 8.230 nan 0.000 0.447 22 P HA 0.062 nan 4.420 nan 0.000 0.268 22 P C -0.029 177.311 177.300 0.068 0.000 1.204 22 P CA 0.117 63.259 63.100 0.070 0.000 0.768 22 P CB 0.771 32.508 31.700 0.062 0.000 0.842 23 A N 1.734 124.610 122.820 0.094 0.000 2.822 23 A HA -0.241 4.028 4.320 -0.086 0.000 0.287 23 A C 0.592 178.216 177.584 0.068 0.000 1.479 23 A CA 0.791 52.883 52.037 0.093 0.000 0.779 23 A CB -2.465 16.582 19.000 0.077 0.000 1.022 23 A HN 0.611 nan 8.150 nan 0.000 0.532 24 Q N 0.756 120.596 119.800 0.066 0.000 2.271 24 Q HA 0.370 4.659 4.340 -0.086 0.000 0.273 24 Q C 0.250 176.275 176.000 0.041 0.000 1.051 24 Q CA 0.653 56.483 55.803 0.045 0.000 0.901 24 Q CB 0.382 29.146 28.738 0.042 0.000 1.174 24 Q HN 0.609 nan 8.270 nan 0.000 0.385 25 E N 4.843 125.059 120.200 0.027 0.000 2.238 25 E HA -0.068 4.230 4.350 -0.086 0.000 0.264 25 E C 0.294 176.903 176.600 0.015 0.000 1.136 25 E CA -0.226 56.187 56.400 0.021 0.000 0.929 25 E CB 0.432 30.140 29.700 0.012 0.000 1.010 25 E HN 0.740 nan 8.360 nan 0.000 0.440 26 M N 3.270 122.880 119.600 0.016 0.000 2.374 26 M HA -0.105 4.324 4.480 -0.086 0.000 0.264 26 M C 1.831 178.133 176.300 0.003 0.000 1.067 26 M CA 0.913 56.219 55.300 0.010 0.000 1.103 26 M CB -0.967 31.637 32.600 0.006 0.000 1.402 26 M HN 0.621 nan 8.290 nan 0.000 0.444 27 A N 0.306 123.128 122.820 0.003 0.000 2.067 27 A HA -0.100 4.168 4.320 -0.086 0.000 0.219 27 A C 1.920 179.503 177.584 -0.002 0.000 1.158 27 A CA 1.197 53.234 52.037 0.000 0.000 0.661 27 A CB -0.254 18.747 19.000 0.001 0.000 0.801 27 A HN 0.483 nan 8.150 nan 0.000 0.452 28 K N -0.673 119.727 120.400 -0.001 0.000 2.514 28 K HA 0.268 4.537 4.320 -0.086 0.000 0.207 28 K C -0.603 175.993 176.600 -0.006 0.000 1.035 28 K CA -0.477 55.807 56.287 -0.004 0.000 1.113 28 K CB 0.216 32.713 32.500 -0.005 0.000 0.846 28 K HN 0.327 nan 8.250 nan 0.000 0.491 29 L N 1.195 122.415 121.223 -0.005 0.000 2.534 29 L HA 0.074 4.363 4.340 -0.086 0.000 0.271 29 L C 0.980 177.840 176.870 -0.017 0.000 1.178 29 L CA 1.453 56.289 54.840 -0.007 0.000 0.907 29 L CB 0.045 42.102 42.059 -0.004 0.000 1.164 29 L HN 0.571 nan 8.230 nan 0.000 0.482 30 G N 3.379 112.165 108.800 -0.024 0.000 2.143 30 G HA2 -0.298 3.611 3.960 -0.086 0.000 0.249 30 G HA3 -0.298 3.611 3.960 -0.086 0.000 0.249 30 G C 0.839 175.722 174.900 -0.028 0.000 0.981 30 G CA 0.561 45.639 45.100 -0.036 0.000 0.665 30 G HN 0.677 nan 8.290 nan 0.000 0.528 31 K N -0.447 119.941 120.400 -0.020 0.000 2.529 31 K HA 0.239 4.507 4.320 -0.086 0.000 0.215 31 K C 0.846 177.437 176.600 -0.015 0.000 1.286 31 K CA 0.164 56.441 56.287 -0.016 0.000 0.997 31 K CB 0.823 33.316 32.500 -0.013 0.000 1.063 31 K HN 0.212 nan 8.250 nan 0.000 0.590 32 S N 1.596 117.287 115.700 -0.015 0.000 2.549 32 S HA 0.325 4.744 4.470 -0.086 0.000 0.283 32 S C -0.188 174.401 174.600 -0.017 0.000 1.320 32 S CA -0.439 57.751 58.200 -0.016 0.000 1.058 32 S CB 0.964 64.156 63.200 -0.013 0.000 0.882 32 S HN 0.316 nan 8.310 nan 0.000 0.498 33 A N 3.573 126.379 122.820 -0.023 0.000 2.342 33 A HA 0.643 4.912 4.320 -0.086 0.000 0.323 33 A C -0.466 177.094 177.584 -0.039 0.000 1.125 33 A CA -0.722 51.300 52.037 -0.024 0.000 0.785 33 A CB 0.931 19.918 19.000 -0.023 0.000 1.221 33 A HN 0.772 nan 8.150 nan 0.000 0.463 34 Q N 1.346 121.126 119.800 -0.034 0.000 2.375 34 Q HA 0.460 4.748 4.340 -0.086 0.000 0.271 34 Q C -2.558 173.422 176.000 -0.035 0.000 1.074 34 Q CA -1.823 53.950 55.803 -0.050 0.000 0.808 34 Q CB 1.916 30.631 28.738 -0.038 0.000 1.327 34 Q HN 0.567 nan 8.270 nan 0.000 0.441 35 P HA 0.005 nan 4.420 nan 0.000 0.265 35 P C -1.091 176.226 177.300 0.029 0.000 1.193 35 P CA -0.071 63.039 63.100 0.018 0.000 0.765 35 P CB 0.442 32.166 31.700 0.041 0.000 0.823 36 V N 4.935 124.876 119.914 0.044 0.000 2.348 36 V HA 0.108 4.176 4.120 -0.086 0.000 0.270 36 V C 0.324 176.440 176.094 0.037 0.000 1.037 36 V CA -0.527 61.792 62.300 0.032 0.000 0.872 36 V CB 0.669 32.510 31.823 0.030 0.000 1.002 36 V HN 0.366 nan 8.190 nan 0.000 0.464 37 L N 5.465 126.698 121.223 0.017 0.000 2.326 37 L HA 0.453 4.742 4.340 -0.086 0.000 0.278 37 L C 1.293 178.167 176.870 0.007 0.000 1.092 37 L CA 0.814 55.654 54.840 -0.000 0.000 0.810 37 L CB 1.581 43.616 42.059 -0.040 0.000 1.153 37 L HN 0.888 nan 8.230 nan 0.000 0.439 38 T N -1.137 113.435 114.554 0.030 0.000 3.138 38 T HA 0.258 4.556 4.350 -0.086 0.000 0.245 38 T C 0.286 175.063 174.700 0.128 0.000 0.982 38 T CA 0.452 62.604 62.100 0.087 0.000 1.134 38 T CB -0.008 68.958 68.868 0.164 0.000 1.032 38 T HN 0.680 nan 8.240 nan 0.000 0.442 39 H N -0.026 119.034 119.070 -0.018 0.000 2.966 39 H HA 0.849 5.353 4.556 -0.086 0.000 0.330 39 H C -1.324 174.035 175.328 0.052 0.000 1.292 39 H CA -1.213 54.812 56.048 -0.039 0.000 1.127 39 H CB 1.516 31.222 29.762 -0.093 0.000 1.863 39 H HN 0.495 nan 8.280 nan 0.000 0.543 40 A N 1.129 123.976 122.820 0.047 0.000 2.589 40 A HA 0.616 4.885 4.320 -0.086 0.000 0.296 40 A C -1.641 176.051 177.584 0.180 0.000 1.062 40 A CA -0.538 51.499 52.037 -0.000 0.000 0.686 40 A CB 1.983 20.703 19.000 -0.465 0.000 1.282 40 A HN 1.010 nan 8.150 nan 0.000 0.404 41 E N 1.292 121.665 120.200 0.287 0.000 2.354 41 E HA 0.546 4.845 4.350 -0.086 0.000 0.283 41 E C 0.354 177.162 176.600 0.347 0.000 0.938 41 E CA -0.011 56.578 56.400 0.316 0.000 0.777 41 E CB 0.782 30.640 29.700 0.263 0.000 1.222 41 E HN 2.404 nan 8.360 nan 0.000 0.423 42 G N 3.613 112.567 108.800 0.257 0.000 2.596 42 G HA2 -0.383 3.525 3.960 -0.086 0.000 0.304 42 G HA3 -0.383 3.525 3.960 -0.086 0.000 0.304 42 G C 0.903 175.826 174.900 0.039 0.000 1.189 42 G CA 1.062 46.242 45.100 0.134 0.000 0.986 42 G HN 1.215 nan 8.290 nan 0.000 0.548 43 I N -1.373 119.076 120.570 -0.201 0.000 3.883 43 I HA 0.537 4.656 4.170 -0.086 0.000 0.326 43 I C 0.371 176.297 176.117 -0.318 0.000 1.283 43 I CA -0.500 60.607 61.300 -0.321 0.000 1.161 43 I CB -0.103 37.610 38.000 -0.478 0.000 1.012 43 I HN 0.283 nan 8.210 nan 0.000 0.421 44 Y N 1.696 122.063 120.300 0.112 0.000 2.387 44 Y HA 0.655 5.154 4.550 -0.085 0.000 0.336 44 Y C 0.318 176.158 175.900 -0.101 0.000 1.067 44 Y CA -1.106 56.972 58.100 -0.035 0.000 1.114 44 Y CB 1.660 40.055 38.460 -0.108 0.000 1.208 44 Y HN -0.031 nan 8.280 nan 0.000 0.458 45 V N -1.147 118.705 119.914 -0.103 0.000 3.074 45 V HA 0.635 4.704 4.120 -0.086 0.000 0.314 45 V C -1.028 174.807 176.094 -0.431 0.000 1.117 45 V CA -0.830 61.333 62.300 -0.228 0.000 1.014 45 V CB 2.382 34.075 31.823 -0.217 0.000 1.057 45 V HN 0.805 nan 8.190 nan 0.000 0.438 46 H N 0.634 119.528 119.070 -0.293 0.000 2.717 46 H HA 0.574 5.079 4.556 -0.086 0.000 0.366 46 H C -0.352 174.879 175.328 -0.162 0.000 1.132 46 H CA -0.058 55.811 56.048 -0.298 0.000 1.180 46 H CB 2.391 31.771 29.762 -0.635 0.000 1.678 46 H HN 1.015 nan 8.280 nan 0.000 0.537 47 T N -1.566 112.994 114.554 0.010 0.000 2.788 47 T HA 0.023 4.322 4.350 -0.086 0.000 0.280 47 T C 1.325 176.064 174.700 0.065 0.000 0.984 47 T CA -0.817 61.307 62.100 0.040 0.000 0.972 47 T CB 1.062 69.953 68.868 0.039 0.000 1.039 47 T HN 0.769 nan 8.240 nan 0.000 0.530 48 E N -0.145 120.093 120.200 0.062 0.000 2.409 48 E HA -0.138 4.160 4.350 -0.086 0.000 0.198 48 E C 0.421 177.051 176.600 0.051 0.000 1.024 48 E CA 1.072 57.508 56.400 0.059 0.000 0.861 48 E CB -0.466 29.262 29.700 0.046 0.000 0.788 48 E HN 0.736 nan 8.360 nan 0.000 0.521 49 D N 0.358 120.785 120.400 0.046 0.000 2.317 49 D HA 0.083 4.671 4.640 -0.086 0.000 0.211 49 D C 1.371 177.694 176.300 0.040 0.000 0.966 49 D CA 1.241 55.262 54.000 0.034 0.000 0.876 49 D CB 0.358 41.171 40.800 0.021 0.000 0.927 49 D HN 0.412 nan 8.370 nan 0.000 0.519 50 G N 0.176 109.015 108.800 0.066 0.000 2.232 50 G HA2 -0.303 3.605 3.960 -0.086 0.000 0.226 50 G HA3 -0.303 3.605 3.960 -0.086 0.000 0.226 50 G C 0.417 175.388 174.900 0.119 0.000 0.996 50 G CA -0.427 44.737 45.100 0.106 0.000 0.626 50 G HN 0.234 nan 8.290 nan 0.000 0.509 51 R N 1.117 121.634 120.500 0.028 0.000 2.537 51 R HA 0.176 4.465 4.340 -0.086 0.000 0.281 51 R C 0.757 176.987 176.300 -0.117 0.000 0.988 51 R CA 0.117 56.189 56.100 -0.047 0.000 1.077 51 R CB 0.264 30.498 30.300 -0.111 0.000 0.932 51 R HN 0.399 nan 8.270 nan 0.000 0.409 52 R N 3.648 124.037 120.500 -0.184 0.000 2.308 52 R HA 0.282 4.571 4.340 -0.086 0.000 0.305 52 R C -0.910 175.221 176.300 -0.282 0.000 1.053 52 R CA -0.405 55.447 56.100 -0.413 0.000 0.957 52 R CB 0.546 30.603 30.300 -0.405 0.000 1.022 52 R HN 0.351 nan 8.270 nan 0.000 0.461 53 L N 4.829 125.898 121.223 -0.256 0.000 2.370 53 L HA 0.474 4.763 4.340 -0.086 0.000 0.266 53 L C -0.259 176.629 176.870 0.030 0.000 1.002 53 L CA -0.639 54.128 54.840 -0.121 0.000 0.818 53 L CB 2.110 44.065 42.059 -0.173 0.000 1.325 53 L HN 0.551 nan 8.230 nan 0.000 0.418 54 I N 1.605 122.211 120.570 0.061 0.000 2.452 54 I HA 0.025 4.144 4.170 -0.086 0.000 0.287 54 I C 0.080 176.183 176.117 -0.023 0.000 1.079 54 I CA 0.049 61.350 61.300 0.002 0.000 1.387 54 I CB 0.556 38.550 38.000 -0.010 0.000 1.404 54 I HN 0.567 nan 8.210 nan 0.000 0.522 55 D N 6.216 126.598 120.400 -0.030 0.000 2.551 55 D HA 0.096 4.684 4.640 -0.086 0.000 0.223 55 D C 1.323 177.611 176.300 -0.020 0.000 1.144 55 D CA 0.033 54.040 54.000 0.012 0.000 1.025 55 D CB 0.675 41.554 40.800 0.131 0.000 1.085 55 D HN 0.700 nan 8.370 nan 0.000 0.506 56 G N 3.134 111.918 108.800 -0.026 0.000 2.469 56 G HA2 -0.220 3.689 3.960 -0.086 0.000 0.219 56 G HA3 -0.220 3.689 3.960 -0.086 0.000 0.219 56 G C -0.917 173.951 174.900 -0.054 0.000 1.150 56 G CA 0.215 45.300 45.100 -0.026 0.000 0.763 56 G HN 0.436 nan 8.290 nan 0.000 0.561 57 P HA 0.305 nan 4.420 nan 0.000 0.253 57 P C 0.572 177.788 177.300 -0.140 0.000 1.260 57 P CA 0.488 63.467 63.100 -0.202 0.000 0.800 57 P CB 0.191 31.694 31.700 -0.328 0.000 1.162 58 A N -0.524 122.260 122.820 -0.061 0.000 2.466 58 A HA -0.022 4.246 4.320 -0.086 0.000 0.295 58 A C 1.480 179.075 177.584 0.020 0.000 1.465 58 A CA 0.981 53.001 52.037 -0.029 0.000 0.744 58 A CB -2.178 16.788 19.000 -0.056 0.000 1.098 58 A HN 0.550 nan 8.150 nan 0.000 0.402 59 G N -0.836 108.003 108.800 0.065 0.000 4.766 59 G HA2 -0.214 3.694 3.960 -0.086 0.000 0.314 59 G HA3 -0.214 3.694 3.960 -0.086 0.000 0.314 59 G C 0.534 175.397 174.900 -0.062 0.000 1.427 59 G CA 1.162 46.298 45.100 0.061 0.000 1.024 59 G HN 2.268 nan 8.290 nan 0.000 0.754 60 M N 0.403 119.969 119.600 -0.057 0.000 2.151 60 M HA 0.457 4.886 4.480 -0.086 0.000 0.229 60 M C -0.601 175.710 176.300 0.018 0.000 1.029 60 M CA -0.051 55.149 55.300 -0.166 0.000 0.765 60 M CB 0.163 32.738 32.600 -0.042 0.000 1.969 60 M HN 1.126 nan 8.290 nan 0.000 0.352 61 W N 0.732 122.032 121.300 -0.000 0.000 7.062 61 W HA -0.348 4.256 4.660 -0.094 0.000 0.409 61 W C 0.509 177.031 176.519 0.006 0.000 1.561 61 W CA 0.727 58.070 57.345 -0.004 0.000 1.149 61 W CB -3.050 26.409 29.460 -0.001 0.000 2.750 61 W HN 0.699 nan 8.180 nan 0.000 1.626 62 C N -4.124 115.280 119.300 0.174 0.000 3.054 62 C HA 0.732 5.141 4.460 -0.086 0.000 0.527 62 C C 1.884 176.911 174.990 0.061 0.000 1.347 62 C CA 0.343 59.438 59.018 0.129 0.000 2.453 62 C CB -0.197 27.623 27.740 0.132 0.000 3.406 62 C HN 0.762 nan 8.230 nan 0.000 0.562 63 A N 2.487 125.306 122.820 -0.002 0.000 3.051 63 A HA 0.300 4.568 4.320 -0.086 0.000 0.257 63 A C 1.643 179.146 177.584 -0.134 0.000 1.785 63 A CA 0.076 52.041 52.037 -0.119 0.000 1.420 63 A CB -0.245 18.506 19.000 -0.415 0.000 1.063 63 A HN 0.664 nan 8.150 nan 0.000 0.630 64 Q N 0.210 119.975 119.800 -0.057 0.000 2.096 64 Q HA -0.167 4.122 4.340 -0.086 0.000 0.204 64 Q C 1.893 177.830 176.000 -0.105 0.000 0.982 64 Q CA 2.076 57.836 55.803 -0.072 0.000 0.850 64 Q CB -0.960 27.753 28.738 -0.042 0.000 0.901 64 Q HN 0.996 nan 8.270 nan 0.000 0.422 65 V N -3.200 116.657 119.914 -0.094 0.000 3.633 65 V HA 0.472 4.541 4.120 -0.086 0.000 0.283 65 V C 0.892 176.926 176.094 -0.101 0.000 1.305 65 V CA 0.438 62.684 62.300 -0.091 0.000 1.153 65 V CB -0.620 31.151 31.823 -0.086 0.000 0.950 65 V HN 0.383 nan 8.190 nan 0.000 0.432 66 G N 0.162 108.843 108.800 -0.197 0.000 2.693 66 G HA2 -0.224 3.684 3.960 -0.086 0.000 0.226 66 G HA3 -0.224 3.684 3.960 -0.086 0.000 0.226 66 G C -0.762 173.947 174.900 -0.319 0.000 1.354 66 G CA 0.010 44.907 45.100 -0.339 0.000 0.873 66 G HN 0.561 nan 8.290 nan 0.000 0.562 67 Y N 0.192 120.550 120.300 0.096 0.000 2.387 67 Y HA 0.523 5.019 4.550 -0.089 0.000 0.330 67 Y C 1.348 177.336 175.900 0.146 0.000 1.133 67 Y CA 0.492 58.652 58.100 0.101 0.000 1.152 67 Y CB 1.755 40.228 38.460 0.022 0.000 1.215 67 Y HN 2.103 nan 8.280 nan 0.000 0.466 68 G N 1.517 110.521 108.800 0.340 0.000 2.130 68 G HA2 -0.205 3.704 3.960 -0.086 0.000 0.216 68 G HA3 -0.205 3.704 3.960 -0.086 0.000 0.216 68 G C -0.336 174.692 174.900 0.214 0.000 0.999 68 G CA -0.869 44.377 45.100 0.244 0.000 0.686 68 G HN 0.343 nan 8.290 nan 0.000 0.515 69 R N 0.717 121.380 120.500 0.270 0.000 2.220 69 R HA 0.372 4.661 4.340 -0.086 0.000 0.340 69 R C 1.588 177.947 176.300 0.097 0.000 1.076 69 R CA -0.762 55.408 56.100 0.118 0.000 0.920 69 R CB 0.441 30.740 30.300 -0.002 0.000 1.062 69 R HN 0.296 nan 8.270 nan 0.000 0.469 70 R N 1.893 122.437 120.500 0.073 0.000 2.120 70 R HA -0.159 4.130 4.340 -0.086 0.000 0.234 70 R C 0.959 177.271 176.300 0.019 0.000 1.123 70 R CA 1.349 57.483 56.100 0.058 0.000 0.975 70 R CB 0.228 30.554 30.300 0.042 0.000 0.866 70 R HN 0.529 nan 8.270 nan 0.000 0.446 71 E N 0.547 120.738 120.200 -0.015 0.000 2.085 71 E HA -0.158 4.141 4.350 -0.086 0.000 0.194 71 E C 1.959 178.516 176.600 -0.071 0.000 0.994 71 E CA 1.232 57.606 56.400 -0.043 0.000 0.801 71 E CB -0.208 29.459 29.700 -0.054 0.000 0.743 71 E HN 0.344 nan 8.360 nan 0.000 0.453 72 I N -0.181 120.306 120.570 -0.138 0.000 2.286 72 I HA -0.199 3.919 4.170 -0.086 0.000 0.245 72 I C 2.073 178.159 176.117 -0.052 0.000 1.104 72 I CA 0.539 61.720 61.300 -0.198 0.000 1.397 72 I CB -0.198 37.454 38.000 -0.579 0.000 1.072 72 I HN -0.006 nan 8.210 nan 0.000 0.417 73 V N 0.916 120.854 119.914 0.039 0.000 2.295 73 V HA -0.294 3.775 4.120 -0.086 0.000 0.246 73 V C 2.098 178.233 176.094 0.068 0.000 1.049 73 V CA 2.029 64.397 62.300 0.113 0.000 1.024 73 V CB -0.719 31.198 31.823 0.157 0.000 0.648 73 V HN 0.379 nan 8.190 nan 0.000 0.447 74 D N 0.555 120.982 120.400 0.045 0.000 2.123 74 D HA -0.144 4.445 4.640 -0.086 0.000 0.196 74 D C 2.183 178.516 176.300 0.055 0.000 0.992 74 D CA 1.764 55.789 54.000 0.041 0.000 0.833 74 D CB -0.346 40.462 40.800 0.012 0.000 0.954 74 D HN 0.462 nan 8.370 nan 0.000 0.455 75 A N 0.180 123.018 122.820 0.030 0.000 1.968 75 A HA -0.086 4.183 4.320 -0.086 0.000 0.217 75 A C 2.242 179.864 177.584 0.064 0.000 1.169 75 A CA 0.874 52.938 52.037 0.044 0.000 0.638 75 A CB -0.404 18.595 19.000 -0.000 0.000 0.812 75 A HN 0.127 nan 8.150 nan 0.000 0.446 76 M N -0.590 119.038 119.600 0.046 0.000 2.059 76 M HA -0.173 4.255 4.480 -0.086 0.000 0.259 76 M C 2.593 178.925 176.300 0.053 0.000 1.072 76 M CA 1.680 57.007 55.300 0.045 0.000 1.117 76 M CB -0.385 32.251 32.600 0.059 0.000 1.320 76 M HN 0.479 nan 8.290 nan 0.000 0.408 77 A N -0.969 121.892 122.820 0.068 0.000 1.902 77 A HA -0.259 4.009 4.320 -0.086 0.000 0.217 77 A C 1.781 179.410 177.584 0.075 0.000 1.181 77 A CA 2.261 54.337 52.037 0.065 0.000 0.623 77 A CB -1.149 17.892 19.000 0.068 0.000 0.818 77 A HN 0.648 nan 8.150 nan 0.000 0.443 78 H N -0.999 118.077 119.070 0.010 0.000 2.353 78 H HA -0.130 4.375 4.556 -0.086 0.000 0.300 78 H C 2.174 177.507 175.328 0.008 0.000 1.090 78 H CA 2.137 58.190 56.048 0.008 0.000 1.327 78 H CB -0.090 29.674 29.762 0.003 0.000 1.383 78 H HN 0.449 nan 8.280 nan 0.000 0.508 79 Q N 0.325 120.105 119.800 -0.033 0.000 2.123 79 Q HA 0.036 4.324 4.340 -0.086 0.000 0.199 79 Q C 2.388 178.347 176.000 -0.069 0.000 0.966 79 Q CA 1.571 57.325 55.803 -0.080 0.000 0.845 79 Q CB -0.644 28.092 28.738 -0.003 0.000 0.907 79 Q HN 0.558 nan 8.270 nan 0.000 0.439 80 A N 0.020 122.824 122.820 -0.026 0.000 1.940 80 A HA -0.199 4.069 4.320 -0.086 0.000 0.219 80 A C 1.992 179.562 177.584 -0.024 0.000 1.176 80 A CA 1.821 53.854 52.037 -0.007 0.000 0.631 80 A CB -0.498 18.508 19.000 0.010 0.000 0.814 80 A HN 0.398 nan 8.150 nan 0.000 0.446 81 M N -0.874 118.692 119.600 -0.057 0.000 2.123 81 M HA -0.039 4.390 4.480 -0.086 0.000 0.263 81 M C 2.246 178.491 176.300 -0.092 0.000 1.069 81 M CA 1.166 56.429 55.300 -0.063 0.000 1.133 81 M CB -1.118 31.448 32.600 -0.056 0.000 1.356 81 M HN 0.246 nan 8.290 nan 0.000 0.415 82 V N -0.309 119.496 119.914 -0.182 0.000 2.270 82 V HA -0.093 3.975 4.120 -0.086 0.000 0.245 82 V C 0.955 177.002 176.094 -0.079 0.000 1.043 82 V CA 1.074 63.272 62.300 -0.172 0.000 1.014 82 V CB -0.174 31.462 31.823 -0.312 0.000 0.645 82 V HN 0.462 nan 8.190 nan 0.000 0.447 83 L N 0.500 121.687 121.223 -0.059 0.000 2.635 83 L HA 0.385 4.674 4.340 -0.086 0.000 0.251 83 L C -2.308 174.570 176.870 0.013 0.000 1.056 83 L CA -0.701 54.133 54.840 -0.010 0.000 0.936 83 L CB 1.664 43.714 42.059 -0.014 0.000 1.162 83 L HN -0.057 nan 8.230 nan 0.000 0.481 84 P HA -0.024 nan 4.420 nan 0.000 0.224 84 P C -0.454 176.953 177.300 0.179 0.000 1.157 84 P CA 0.906 64.061 63.100 0.091 0.000 0.799 84 P CB 0.254 32.012 31.700 0.098 0.000 0.809 85 Y N 0.002 120.339 120.300 0.062 0.000 2.470 85 Y HA 0.587 5.079 4.550 -0.096 0.000 0.341 85 Y C -1.587 174.360 175.900 0.078 0.000 1.021 85 Y CA -1.053 57.103 58.100 0.095 0.000 1.025 85 Y CB 1.888 40.424 38.460 0.127 0.000 1.266 85 Y HN -0.043 nan 8.280 nan 0.000 0.448 86 A N 3.182 125.589 122.820 -0.687 0.000 2.486 86 A HA 0.567 4.836 4.320 -0.086 0.000 0.300 86 A C -1.132 176.030 177.584 -0.703 0.000 1.048 86 A CA -0.654 51.117 52.037 -0.444 0.000 0.696 86 A CB 1.478 20.378 19.000 -0.167 0.000 1.278 86 A HN 0.699 nan 8.150 nan 0.000 0.405 87 S N 2.912 118.512 115.700 -0.167 0.000 2.498 87 S HA 0.304 4.723 4.470 -0.086 0.000 0.281 87 S C -1.101 173.556 174.600 0.094 0.000 1.265 87 S CA -0.810 57.464 58.200 0.124 0.000 1.071 87 S CB 0.424 63.877 63.200 0.423 0.000 0.894 87 S HN 0.492 nan 8.310 nan 0.000 0.491 88 P HA -0.003 nan 4.420 nan 0.000 0.233 88 P C 1.161 178.365 177.300 -0.159 0.000 1.167 88 P CA 0.555 63.596 63.100 -0.100 0.000 0.770 88 P CB 0.025 31.586 31.700 -0.231 0.000 0.837 89 W N -0.843 120.333 121.300 -0.207 0.000 2.436 89 W HA -0.032 4.566 4.660 -0.102 0.000 0.284 89 W C 1.470 177.671 176.519 -0.530 0.000 1.225 89 W CA 1.069 58.141 57.345 -0.456 0.000 1.271 89 W CB -0.346 28.640 29.460 -0.790 0.000 1.114 89 W HN 0.075 nan 8.180 nan 0.000 0.559 90 Y N -2.863 117.588 120.300 0.251 0.000 2.585 90 Y HA 0.234 4.734 4.550 -0.083 0.000 0.272 90 Y C 0.997 176.954 175.900 0.095 0.000 1.119 90 Y CA -0.012 58.185 58.100 0.162 0.000 1.255 90 Y CB 0.034 38.583 38.460 0.148 0.000 1.284 90 Y HN -0.458 nan 8.280 nan 0.000 0.499 91 M N 0.857 120.577 119.600 0.200 0.000 2.311 91 M HA 0.617 5.045 4.480 -0.086 0.000 0.325 91 M C -0.517 175.806 176.300 0.038 0.000 1.061 91 M CA -0.942 54.424 55.300 0.110 0.000 0.957 91 M CB 1.396 34.054 32.600 0.096 0.000 1.646 91 M HN 0.068 nan 8.290 nan 0.000 0.434 92 A N 2.511 125.350 122.820 0.032 0.000 2.304 92 A HA 0.838 5.106 4.320 -0.086 0.000 0.301 92 A C 0.220 177.802 177.584 -0.003 0.000 1.132 92 A CA -0.340 51.703 52.037 0.009 0.000 0.819 92 A CB 0.516 19.527 19.000 0.019 0.000 1.094 92 A HN 0.863 nan 8.150 nan 0.000 0.492 93 T N -1.730 112.815 114.554 -0.015 0.000 2.916 93 T HA 0.476 4.775 4.350 -0.086 0.000 0.292 93 T C 0.966 175.661 174.700 -0.009 0.000 1.055 93 T CA 0.179 62.268 62.100 -0.018 0.000 1.009 93 T CB 1.453 70.297 68.868 -0.040 0.000 1.118 93 T HN 0.747 nan 8.240 nan 0.000 0.497 94 S N 1.266 116.963 115.700 -0.004 0.000 2.359 94 S HA 0.004 4.422 4.470 -0.086 0.000 0.224 94 S C -0.752 173.845 174.600 -0.005 0.000 1.035 94 S CA 1.579 59.780 58.200 0.001 0.000 1.018 94 S CB -1.447 61.758 63.200 0.007 0.000 0.876 94 S HN 0.708 nan 8.310 nan 0.000 0.448 95 P HA -0.077 nan 4.420 nan 0.000 0.215 95 P C 1.545 178.812 177.300 -0.055 0.000 1.157 95 P CA 1.794 64.870 63.100 -0.040 0.000 0.874 95 P CB -0.282 31.383 31.700 -0.059 0.000 0.790 96 A N -0.265 122.519 122.820 -0.060 0.000 1.877 96 A HA -0.114 4.154 4.320 -0.086 0.000 0.216 96 A C 2.342 179.994 177.584 0.113 0.000 1.186 96 A CA 2.211 54.232 52.037 -0.027 0.000 0.620 96 A CB -1.638 17.353 19.000 -0.015 0.000 0.822 96 A HN 0.192 nan 8.150 nan 0.000 0.443 97 A N -0.503 122.356 122.820 0.064 0.000 1.877 97 A HA -0.165 4.104 4.320 -0.086 0.000 0.216 97 A C 2.206 179.826 177.584 0.060 0.000 1.186 97 A CA 1.612 53.687 52.037 0.063 0.000 0.620 97 A CB -0.422 18.598 19.000 0.032 0.000 0.822 97 A HN 0.383 nan 8.150 nan 0.000 0.443 98 R N -1.074 119.448 120.500 0.038 0.000 2.115 98 R HA 0.018 4.306 4.340 -0.086 0.000 0.226 98 R C 1.992 178.314 176.300 0.037 0.000 1.100 98 R CA 1.023 57.137 56.100 0.024 0.000 0.980 98 R CB -1.259 29.045 30.300 0.005 0.000 0.875 98 R HN 0.531 nan 8.270 nan 0.000 0.445 99 L N 0.851 122.113 121.223 0.064 0.000 2.056 99 L HA 0.012 4.300 4.340 -0.086 0.000 0.207 99 L C 2.154 179.156 176.870 0.220 0.000 1.078 99 L CA 1.881 56.786 54.840 0.109 0.000 0.749 99 L CB -0.726 41.369 42.059 0.059 0.000 0.901 99 L HN 0.127 nan 8.230 nan 0.000 0.433 100 A N -0.937 122.061 122.820 0.296 0.000 1.902 100 A HA -0.257 4.012 4.320 -0.086 0.000 0.217 100 A C 2.321 179.942 177.584 0.061 0.000 1.181 100 A CA 1.760 53.910 52.037 0.189 0.000 0.623 100 A CB -0.724 18.358 19.000 0.137 0.000 0.818 100 A HN 0.598 nan 8.150 nan 0.000 0.443 101 E N -0.372 119.855 120.200 0.045 0.000 2.085 101 E HA -0.276 4.023 4.350 -0.086 0.000 0.194 101 E C 2.040 178.626 176.600 -0.023 0.000 0.994 101 E CA 1.674 58.076 56.400 0.002 0.000 0.801 101 E CB -0.069 29.632 29.700 0.001 0.000 0.743 101 E HN 0.463 nan 8.360 nan 0.000 0.453 102 K N 0.776 121.164 120.400 -0.021 0.000 2.026 102 K HA -0.100 4.168 4.320 -0.086 0.000 0.208 102 K C 1.935 178.472 176.600 -0.105 0.000 1.048 102 K CA 1.348 57.592 56.287 -0.072 0.000 0.929 102 K CB -0.286 32.171 32.500 -0.072 0.000 0.713 102 K HN 0.174 nan 8.250 nan 0.000 0.439 103 I N 0.451 120.994 120.570 -0.045 0.000 2.315 103 I HA -0.208 3.910 4.170 -0.086 0.000 0.248 103 I C 2.183 178.256 176.117 -0.073 0.000 1.117 103 I CA 1.045 62.318 61.300 -0.044 0.000 1.404 103 I CB -0.404 37.601 38.000 0.008 0.000 1.071 103 I HN 0.225 nan 8.210 nan 0.000 0.419 104 A N 0.848 123.627 122.820 -0.069 0.000 2.032 104 A HA -0.249 4.019 4.320 -0.086 0.000 0.221 104 A C 2.362 179.892 177.584 -0.091 0.000 1.165 104 A CA 2.389 54.375 52.037 -0.085 0.000 0.645 104 A CB -1.132 17.829 19.000 -0.065 0.000 0.807 104 A HN 0.563 nan 8.150 nan 0.000 0.453 105 T N -2.786 111.709 114.554 -0.099 0.000 3.067 105 T HA 0.185 4.483 4.350 -0.086 0.000 0.261 105 T C 1.484 176.113 174.700 -0.118 0.000 1.110 105 T CA 1.087 63.125 62.100 -0.104 0.000 1.113 105 T CB -0.251 68.549 68.868 -0.114 0.000 0.917 105 T HN 0.347 nan 8.240 nan 0.000 0.499 106 L N 1.471 122.617 121.223 -0.128 0.000 2.470 106 L HA 0.250 4.539 4.340 -0.086 0.000 0.219 106 L C 1.507 178.427 176.870 0.083 0.000 1.071 106 L CA 0.088 54.878 54.840 -0.083 0.000 0.850 106 L CB -0.620 41.289 42.059 -0.250 0.000 1.040 106 L HN 0.309 nan 8.230 nan 0.000 0.475 107 T N -1.105 113.395 114.554 -0.090 0.000 2.860 107 T HA 0.298 4.597 4.350 -0.086 0.000 0.299 107 T C -2.322 172.282 174.700 -0.160 0.000 1.045 107 T CA -1.321 60.582 62.100 -0.328 0.000 1.071 107 T CB 0.429 69.031 68.868 -0.443 0.000 0.985 107 T HN -0.140 nan 8.240 nan 0.000 0.537 108 P HA 0.446 nan 4.420 nan 0.000 0.274 108 P C 1.189 178.430 177.300 -0.097 0.000 1.246 108 P CA 0.502 63.548 63.100 -0.090 0.000 0.795 108 P CB -0.027 31.630 31.700 -0.073 0.000 1.006 109 G N 2.250 111.009 108.800 -0.067 0.000 2.634 109 G HA2 -0.281 3.628 3.960 -0.086 0.000 0.309 109 G HA3 -0.281 3.628 3.960 -0.086 0.000 0.309 109 G C 0.131 174.992 174.900 -0.066 0.000 1.265 109 G CA 0.794 45.858 45.100 -0.061 0.000 0.998 109 G HN 0.708 nan 8.290 nan 0.000 0.551 110 D N 0.155 120.516 120.400 -0.066 0.000 2.463 110 D HA 0.325 4.913 4.640 -0.086 0.000 0.224 110 D C 0.887 177.138 176.300 -0.083 0.000 1.174 110 D CA -0.380 53.582 54.000 -0.064 0.000 0.829 110 D CB -0.119 40.653 40.800 -0.047 0.000 0.993 110 D HN 0.295 nan 8.370 nan 0.000 0.497 111 L N 1.404 122.562 121.223 -0.108 0.000 2.388 111 L HA 0.164 4.452 4.340 -0.086 0.000 0.252 111 L C 0.972 177.763 176.870 -0.132 0.000 1.357 111 L CA 0.094 54.854 54.840 -0.134 0.000 1.214 111 L CB -0.550 41.406 42.059 -0.172 0.000 1.392 111 L HN -0.039 nan 8.230 nan 0.000 0.432 112 N N 0.723 119.358 118.700 -0.108 0.000 2.282 112 N HA 0.116 4.805 4.740 -0.086 0.000 0.185 112 N C 0.420 175.877 175.510 -0.089 0.000 1.099 112 N CA 0.194 53.190 53.050 -0.090 0.000 0.878 112 N CB 0.487 38.932 38.487 -0.071 0.000 0.993 112 N HN 0.355 nan 8.380 nan 0.000 0.481 113 R N 1.029 121.464 120.500 -0.108 0.000 2.480 113 R HA 0.403 4.692 4.340 -0.086 0.000 0.306 113 R C -1.205 175.008 176.300 -0.145 0.000 0.958 113 R CA -0.450 55.582 56.100 -0.114 0.000 0.861 113 R CB 1.015 31.248 30.300 -0.111 0.000 1.171 113 R HN -0.164 nan 8.270 nan 0.000 0.445 114 I N 4.731 125.201 120.570 -0.168 0.000 2.441 114 I HA 0.335 4.454 4.170 -0.086 0.000 0.295 114 I C -0.576 175.365 176.117 -0.294 0.000 0.994 114 I CA -0.744 60.395 61.300 -0.269 0.000 1.144 114 I CB 1.284 39.008 38.000 -0.460 0.000 1.314 114 I HN 0.568 nan 8.210 nan 0.000 0.445 115 F N 6.000 125.710 119.950 -0.399 0.000 2.444 115 F HA 0.595 5.058 4.527 -0.107 0.000 0.342 115 F C -0.942 174.667 175.800 -0.318 0.000 1.121 115 F CA -0.533 57.300 58.000 -0.279 0.000 0.997 115 F CB 1.091 40.001 39.000 -0.150 0.000 1.130 115 F HN 0.164 nan 8.300 nan 0.000 0.454 116 F N 3.001 122.725 119.950 -0.376 0.000 2.425 116 F HA 0.632 5.099 4.527 -0.101 0.000 0.331 116 F C 0.578 176.235 175.800 -0.238 0.000 1.085 116 F CA -0.333 57.542 58.000 -0.208 0.000 1.028 116 F CB 1.924 40.842 39.000 -0.136 0.000 1.177 116 F HN 0.561 nan 8.300 nan 0.000 0.487 117 T N -3.477 111.144 114.554 0.113 0.000 2.626 117 T HA 0.373 4.671 4.350 -0.086 0.000 0.279 117 T C 0.439 175.120 174.700 -0.032 0.000 0.983 117 T CA -0.017 62.064 62.100 -0.030 0.000 1.059 117 T CB 1.266 70.061 68.868 -0.122 0.000 1.396 117 T HN 0.516 nan 8.240 nan 0.000 0.519 118 T N -2.728 111.755 114.554 -0.119 0.000 3.069 118 T HA 0.609 4.908 4.350 -0.086 0.000 0.252 118 T C 0.890 175.571 174.700 -0.032 0.000 1.053 118 T CA 0.298 62.372 62.100 -0.043 0.000 0.964 118 T CB -0.264 68.594 68.868 -0.018 0.000 1.005 118 T HN 1.429 nan 8.240 nan 0.000 0.532 119 G N -0.510 108.262 108.800 -0.047 0.000 2.342 119 G HA2 0.461 4.370 3.960 -0.086 0.000 0.297 119 G HA3 0.461 4.370 3.960 -0.086 0.000 0.297 119 G C 0.482 175.377 174.900 -0.008 0.000 1.313 119 G CA -0.156 44.941 45.100 -0.004 0.000 0.830 119 G HN 0.137 nan 8.290 nan 0.000 0.506 120 G N -0.131 108.694 108.800 0.041 0.000 2.394 120 G HA2 0.065 3.973 3.960 -0.086 0.000 0.215 120 G HA3 0.065 3.973 3.960 -0.086 0.000 0.215 120 G C 1.918 176.850 174.900 0.053 0.000 1.165 120 G CA 2.115 47.250 45.100 0.058 0.000 0.784 120 G HN 0.813 nan 8.290 nan 0.000 0.535 121 S N 0.707 116.443 115.700 0.060 0.000 2.356 121 S HA -0.171 4.247 4.470 -0.086 0.000 0.223 121 S C 2.728 177.343 174.600 0.024 0.000 1.032 121 S CA 2.065 60.294 58.200 0.048 0.000 1.005 121 S CB -0.625 62.606 63.200 0.051 0.000 0.867 121 S HN 0.701 nan 8.310 nan 0.000 0.449 122 T N 0.850 115.388 114.554 -0.028 0.000 2.867 122 T HA 0.131 4.429 4.350 -0.086 0.000 0.268 122 T C 1.900 176.599 174.700 -0.003 0.000 1.057 122 T CA 0.980 63.032 62.100 -0.080 0.000 1.136 122 T CB -0.465 68.125 68.868 -0.463 0.000 0.874 122 T HN 0.342 nan 8.240 nan 0.000 0.466 123 A N 1.347 124.152 122.820 -0.025 0.000 1.873 123 A HA 0.092 4.360 4.320 -0.086 0.000 0.215 123 A C 2.617 180.206 177.584 0.007 0.000 1.186 123 A CA 1.522 53.551 52.037 -0.015 0.000 0.616 123 A CB -1.061 17.869 19.000 -0.117 0.000 0.823 123 A HN 0.396 nan 8.150 nan 0.000 0.442 124 V N 0.599 120.522 119.914 0.014 0.000 2.358 124 V HA -0.232 3.837 4.120 -0.086 0.000 0.246 124 V C 2.381 178.486 176.094 0.019 0.000 1.047 124 V CA 2.152 64.459 62.300 0.012 0.000 1.035 124 V CB -0.756 31.086 31.823 0.031 0.000 0.658 124 V HN 0.631 nan 8.190 nan 0.000 0.452 125 D N 0.231 120.659 120.400 0.048 0.000 2.116 125 D HA -0.173 4.416 4.640 -0.086 0.000 0.193 125 D C 2.256 178.612 176.300 0.093 0.000 0.998 125 D CA 1.937 55.980 54.000 0.073 0.000 0.836 125 D CB 0.159 41.029 40.800 0.118 0.000 0.951 125 D HN 0.437 nan 8.370 nan 0.000 0.449 126 S N -0.157 115.615 115.700 0.121 0.000 2.428 126 S HA -0.029 4.390 4.470 -0.086 0.000 0.230 126 S C 2.007 176.648 174.600 0.069 0.000 1.014 126 S CA 0.800 59.056 58.200 0.094 0.000 0.957 126 S CB 0.018 63.291 63.200 0.122 0.000 0.784 126 S HN 0.416 nan 8.310 nan 0.000 0.499 127 A N 1.438 124.282 122.820 0.040 0.000 1.898 127 A HA 0.024 4.293 4.320 -0.086 0.000 0.216 127 A C 2.043 179.692 177.584 0.108 0.000 1.181 127 A CA 1.051 53.111 52.037 0.039 0.000 0.620 127 A CB -0.582 18.409 19.000 -0.015 0.000 0.819 127 A HN 0.457 nan 8.150 nan 0.000 0.442 128 L N -1.230 120.032 121.223 0.064 0.000 2.072 128 L HA -0.112 4.176 4.340 -0.086 0.000 0.205 128 L C 2.807 179.735 176.870 0.097 0.000 1.079 128 L CA 1.084 55.955 54.840 0.052 0.000 0.752 128 L CB -0.469 41.590 42.059 -0.000 0.000 0.906 128 L HN 0.321 nan 8.230 nan 0.000 0.436 129 R N -0.600 119.970 120.500 0.115 0.000 2.120 129 R HA -0.184 4.105 4.340 -0.086 0.000 0.234 129 R C 2.275 178.737 176.300 0.271 0.000 1.123 129 R CA 1.512 57.696 56.100 0.140 0.000 0.975 129 R CB -0.472 29.872 30.300 0.073 0.000 0.866 129 R HN 0.245 nan 8.270 nan 0.000 0.446 130 F N 1.859 121.911 119.950 0.169 0.000 2.134 130 F HA -0.265 4.209 4.527 -0.088 0.000 0.299 130 F C 2.600 178.511 175.800 0.186 0.000 1.097 130 F CA 1.815 59.917 58.000 0.169 0.000 1.264 130 F CB -0.192 38.758 39.000 -0.084 0.000 1.001 130 F HN 0.003 nan 8.300 nan 0.000 0.479 131 S N -0.509 115.258 115.700 0.111 0.000 2.382 131 S HA -0.241 4.178 4.470 -0.086 0.000 0.228 131 S C 1.884 176.520 174.600 0.060 0.000 1.027 131 S CA 1.351 59.575 58.200 0.040 0.000 0.991 131 S CB -0.840 62.404 63.200 0.074 0.000 0.823 131 S HN 0.618 nan 8.310 nan 0.000 0.469 132 E N 0.439 120.688 120.200 0.081 0.000 2.021 132 E HA -0.146 4.153 4.350 -0.086 0.000 0.200 132 E C 1.773 178.422 176.600 0.082 0.000 1.015 132 E CA 1.586 58.033 56.400 0.079 0.000 0.824 132 E CB -0.355 29.406 29.700 0.103 0.000 0.762 132 E HN 0.596 nan 8.360 nan 0.000 0.454 133 F N 0.511 120.451 119.950 -0.017 0.000 2.065 133 F HA -0.331 4.148 4.527 -0.079 0.000 0.298 133 F C 2.256 177.987 175.800 -0.114 0.000 1.112 133 F CA 1.992 59.984 58.000 -0.013 0.000 1.212 133 F CB -0.612 38.470 39.000 0.135 0.000 0.975 133 F HN 0.138 nan 8.300 nan 0.000 0.476 134 Y N 1.643 121.748 120.300 -0.325 0.000 2.053 134 Y HA -0.337 4.162 4.550 -0.085 0.000 0.277 134 Y C 2.469 178.191 175.900 -0.296 0.000 1.159 134 Y CA 2.492 60.328 58.100 -0.440 0.000 1.125 134 Y CB -1.056 37.064 38.460 -0.566 0.000 0.969 134 Y HN 0.117 nan 8.280 nan 0.000 0.492 135 N N 0.310 118.892 118.700 -0.196 0.000 2.244 135 N HA -0.175 4.514 4.740 -0.086 0.000 0.183 135 N C 1.358 176.731 175.510 -0.228 0.000 1.016 135 N CA 1.166 54.078 53.050 -0.230 0.000 0.866 135 N CB -0.382 38.062 38.487 -0.071 0.000 0.980 135 N HN 0.484 nan 8.380 nan 0.000 0.430 136 N N 0.930 119.502 118.700 -0.213 0.000 2.106 136 N HA -0.077 4.612 4.740 -0.086 0.000 0.188 136 N C 1.925 177.268 175.510 -0.279 0.000 1.029 136 N CA 0.634 53.559 53.050 -0.208 0.000 0.848 136 N CB -0.465 37.923 38.487 -0.166 0.000 1.007 136 N HN 0.016 nan 8.380 nan 0.000 0.423 137 V N 1.588 121.247 119.914 -0.425 0.000 2.407 137 V HA -0.125 3.944 4.120 -0.086 0.000 0.248 137 V C 2.185 178.094 176.094 -0.308 0.000 1.055 137 V CA 1.044 63.099 62.300 -0.409 0.000 1.049 137 V CB -0.438 31.050 31.823 -0.558 0.000 0.662 137 V HN 0.261 nan 8.190 nan 0.000 0.455 138 L N 0.507 121.515 121.223 -0.358 0.000 2.551 138 L HA 0.146 4.435 4.340 -0.086 0.000 0.228 138 L C 1.654 178.399 176.870 -0.208 0.000 1.153 138 L CA 0.883 55.537 54.840 -0.310 0.000 0.851 138 L CB -0.753 41.046 42.059 -0.434 0.000 0.959 138 L HN 0.593 nan 8.230 nan 0.000 0.451 139 G N 1.197 109.887 108.800 -0.183 0.000 2.198 139 G HA2 -0.298 3.611 3.960 -0.086 0.000 0.257 139 G HA3 -0.298 3.611 3.960 -0.086 0.000 0.257 139 G C 0.234 175.067 174.900 -0.112 0.000 1.042 139 G CA -0.203 44.820 45.100 -0.128 0.000 0.791 139 G HN 0.477 nan 8.290 nan 0.000 0.502 140 R N -0.069 120.355 120.500 -0.126 0.000 2.868 140 R HA 0.239 4.528 4.340 -0.086 0.000 0.289 140 R C -1.658 174.596 176.300 -0.077 0.000 1.443 140 R CA -1.368 54.675 56.100 -0.095 0.000 1.651 140 R CB 1.440 31.680 30.300 -0.101 0.000 1.242 140 R HN 0.195 nan 8.270 nan 0.000 0.621 141 P HA -0.138 nan 4.420 nan 0.000 0.226 141 P C 0.690 177.969 177.300 -0.036 0.000 1.153 141 P CA 0.973 64.043 63.100 -0.051 0.000 0.777 141 P CB 0.511 32.185 31.700 -0.044 0.000 0.794 142 Q N -0.168 119.612 119.800 -0.034 0.000 2.389 142 Q HA 0.012 4.301 4.340 -0.086 0.000 0.204 142 Q C 1.105 177.092 176.000 -0.021 0.000 0.944 142 Q CA 0.597 56.385 55.803 -0.026 0.000 0.908 142 Q CB -0.263 28.459 28.738 -0.026 0.000 1.002 142 Q HN 0.306 nan 8.270 nan 0.000 0.493 143 K N 1.584 121.970 120.400 -0.023 0.000 2.111 143 K HA 0.030 4.298 4.320 -0.086 0.000 0.249 143 K C 0.416 177.018 176.600 0.003 0.000 1.157 143 K CA 0.116 56.397 56.287 -0.010 0.000 1.048 143 K CB 0.186 32.680 32.500 -0.010 0.000 1.498 143 K HN -0.251 nan 8.250 nan 0.000 0.344 144 K N 1.571 121.971 120.400 0.001 0.000 2.538 144 K HA 0.127 4.396 4.320 -0.086 0.000 0.215 144 K C 0.074 176.674 176.600 -0.001 0.000 1.345 144 K CA 0.033 56.322 56.287 0.004 0.000 0.985 144 K CB 0.651 33.149 32.500 -0.002 0.000 1.116 144 K HN 0.331 nan 8.250 nan 0.000 0.582 145 R N 1.033 121.530 120.500 -0.005 0.000 2.594 145 R HA 0.322 4.610 4.340 -0.086 0.000 0.272 145 R C 0.063 176.354 176.300 -0.014 0.000 1.074 145 R CA 0.062 56.153 56.100 -0.015 0.000 1.105 145 R CB 0.484 30.775 30.300 -0.015 0.000 1.008 145 R HN -0.064 nan 8.270 nan 0.000 0.472 146 I N 3.377 123.917 120.570 -0.049 0.000 2.433 146 I HA 0.285 4.404 4.170 -0.086 0.000 0.292 146 I C -0.286 175.766 176.117 -0.108 0.000 1.001 146 I CA -0.730 60.522 61.300 -0.081 0.000 1.119 146 I CB 1.637 39.554 38.000 -0.138 0.000 1.289 146 I HN 0.253 nan 8.210 nan 0.000 0.438 147 I N 7.270 127.814 120.570 -0.044 0.000 2.339 147 I HA 0.477 4.596 4.170 -0.086 0.000 0.290 147 I C 0.241 176.265 176.117 -0.155 0.000 0.994 147 I CA -0.459 60.850 61.300 0.016 0.000 1.191 147 I CB 1.272 39.480 38.000 0.347 0.000 1.343 147 I HN 0.325 nan 8.210 nan 0.000 0.458 148 V N 5.135 124.881 119.914 -0.280 0.000 3.105 148 V HA 0.763 4.831 4.120 -0.086 0.000 0.311 148 V C -0.539 175.477 176.094 -0.130 0.000 1.282 148 V CA -1.100 60.997 62.300 -0.338 0.000 1.065 148 V CB 2.255 33.799 31.823 -0.464 0.000 1.136 148 V HN 0.642 nan 8.190 nan 0.000 0.469 149 R N -1.174 119.334 120.500 0.013 0.000 2.750 149 R HA 0.639 4.927 4.340 -0.086 0.000 0.281 149 R C -1.350 175.129 176.300 0.299 0.000 0.972 149 R CA -0.576 55.622 56.100 0.163 0.000 0.912 149 R CB 1.266 31.644 30.300 0.129 0.000 1.187 149 R HN 0.755 nan 8.270 nan 0.000 0.464 150 Y N 1.865 122.393 120.300 0.380 0.000 2.652 150 Y HA -0.143 4.356 4.550 -0.085 0.000 0.344 150 Y C 0.771 176.738 175.900 0.112 0.000 1.254 150 Y CA 1.096 59.316 58.100 0.199 0.000 1.480 150 Y CB 0.436 38.947 38.460 0.084 0.000 1.345 150 Y HN 0.722 nan 8.280 nan 0.000 0.617 151 D N -1.023 119.512 120.400 0.225 0.000 2.880 151 D HA -0.160 4.429 4.640 -0.086 0.000 0.198 151 D C 0.455 176.812 176.300 0.095 0.000 1.059 151 D CA 1.289 55.358 54.000 0.115 0.000 1.019 151 D CB -1.340 39.503 40.800 0.073 0.000 1.112 151 D HN 0.771 nan 8.370 nan 0.000 0.424 152 G N -0.517 108.356 108.800 0.122 0.000 2.569 152 G HA2 0.388 4.296 3.960 -0.086 0.000 0.249 152 G HA3 0.388 4.296 3.960 -0.086 0.000 0.249 152 G C -0.941 173.973 174.900 0.023 0.000 1.216 152 G CA -0.251 44.866 45.100 0.027 0.000 0.845 152 G HN 0.200 nan 8.290 nan 0.000 0.568 153 Y N 0.312 120.395 120.300 -0.361 0.000 2.354 153 Y HA 0.429 4.921 4.550 -0.096 0.000 0.330 153 Y C 0.364 175.925 175.900 -0.565 0.000 1.011 153 Y CA -0.835 57.097 58.100 -0.280 0.000 1.099 153 Y CB 1.616 40.002 38.460 -0.123 0.000 1.179 153 Y HN 0.641 nan 8.280 nan 0.000 0.442 154 H N 3.468 122.374 119.070 -0.274 0.000 3.233 154 H HA 0.472 4.973 4.556 -0.091 0.000 0.263 154 H C 0.595 175.816 175.328 -0.178 0.000 1.168 154 H CA 0.512 56.481 56.048 -0.131 0.000 1.159 154 H CB 1.424 31.118 29.762 -0.113 0.000 1.593 154 H HN 0.849 nan 8.280 nan 0.000 0.580 155 G N 0.050 108.593 108.800 -0.429 0.000 2.357 155 G HA2 -0.038 3.871 3.960 -0.086 0.000 0.289 155 G HA3 -0.038 3.871 3.960 -0.086 0.000 0.289 155 G C -0.457 174.314 174.900 -0.215 0.000 1.302 155 G CA 0.022 45.024 45.100 -0.163 0.000 0.936 155 G HN -0.002 nan 8.290 nan 0.000 0.513 156 S N -0.710 114.967 115.700 -0.038 0.000 2.819 156 S HA 0.391 4.809 4.470 -0.086 0.000 0.249 156 S C 1.065 175.641 174.600 -0.040 0.000 1.030 156 S CA 1.182 59.358 58.200 -0.039 0.000 1.052 156 S CB -0.488 62.742 63.200 0.049 0.000 1.017 156 S HN 1.637 nan 8.310 nan 0.000 0.576 157 T N -0.745 113.798 114.554 -0.019 0.000 2.828 157 T HA 0.650 4.948 4.350 -0.086 0.000 0.290 157 T C 1.663 176.340 174.700 -0.039 0.000 1.019 157 T CA 0.031 62.131 62.100 -0.001 0.000 1.031 157 T CB 1.112 70.003 68.868 0.039 0.000 1.001 157 T HN 0.149 nan 8.240 nan 0.000 0.531 158 A N 1.548 124.355 122.820 -0.023 0.000 1.884 158 A HA -0.060 4.209 4.320 -0.086 0.000 0.219 158 A C 2.303 179.858 177.584 -0.047 0.000 1.197 158 A CA 1.756 53.770 52.037 -0.037 0.000 0.637 158 A CB -1.161 17.839 19.000 -0.001 0.000 0.827 158 A HN 0.900 nan 8.150 nan 0.000 0.450 159 L N -0.105 121.103 121.223 -0.025 0.000 2.056 159 L HA -0.153 4.135 4.340 -0.086 0.000 0.207 159 L C 2.891 179.733 176.870 -0.047 0.000 1.078 159 L CA 2.396 57.217 54.840 -0.031 0.000 0.749 159 L CB -0.691 41.362 42.059 -0.011 0.000 0.901 159 L HN 0.706 nan 8.230 nan 0.000 0.433 160 T N -3.204 111.325 114.554 -0.041 0.000 2.904 160 T HA -0.014 4.285 4.350 -0.086 0.000 0.267 160 T C 1.857 176.505 174.700 -0.086 0.000 1.059 160 T CA 0.739 62.810 62.100 -0.049 0.000 1.137 160 T CB -0.344 68.507 68.868 -0.028 0.000 0.879 160 T HN 0.342 nan 8.240 nan 0.000 0.467 161 A N 1.689 124.440 122.820 -0.114 0.000 1.969 161 A HA 0.439 4.707 4.320 -0.086 0.000 0.218 161 A C 2.724 180.260 177.584 -0.081 0.000 1.169 161 A CA 1.449 53.403 52.037 -0.140 0.000 0.635 161 A CB -1.197 17.681 19.000 -0.203 0.000 0.810 161 A HN 0.710 nan 8.150 nan 0.000 0.445 162 A N -1.369 121.398 122.820 -0.087 0.000 2.015 162 A HA -0.101 4.168 4.320 -0.086 0.000 0.219 162 A C 1.937 179.542 177.584 0.035 0.000 1.163 162 A CA 1.480 53.469 52.037 -0.080 0.000 0.646 162 A CB -0.944 18.003 19.000 -0.088 0.000 0.806 162 A HN 0.576 nan 8.150 nan 0.000 0.448 163 C N -0.240 119.064 119.300 0.008 0.000 2.626 163 C HA 0.172 4.581 4.460 -0.086 0.000 0.266 163 C C 0.997 176.118 174.990 0.218 0.000 1.317 163 C CA -0.083 58.925 59.018 -0.016 0.000 1.716 163 C CB -1.486 26.185 27.740 -0.115 0.000 1.819 163 C HN 0.429 nan 8.230 nan 0.000 0.578 164 T N 0.630 115.365 114.554 0.302 0.000 2.743 164 T HA 0.360 4.659 4.350 -0.086 0.000 0.293 164 T C 1.230 176.330 174.700 0.667 0.000 0.945 164 T CA 0.193 62.485 62.100 0.320 0.000 1.030 164 T CB 1.347 70.209 68.868 -0.010 0.000 0.912 164 T HN 0.486 nan 8.240 nan 0.000 0.483 165 G N 2.873 111.998 108.800 0.542 0.000 2.985 165 G HA2 -0.012 3.896 3.960 -0.086 0.000 0.209 165 G HA3 -0.012 3.896 3.960 -0.086 0.000 0.209 165 G C 0.746 175.683 174.900 0.061 0.000 1.165 165 G CA -0.275 45.045 45.100 0.367 0.000 0.776 165 G HN 0.451 nan 8.290 nan 0.000 0.541 166 R N 1.653 122.206 120.500 0.089 0.000 2.441 166 R HA 0.080 4.369 4.340 -0.086 0.000 0.300 166 R C 1.547 177.653 176.300 -0.322 0.000 1.284 166 R CA 0.479 56.565 56.100 -0.023 0.000 1.069 166 R CB 0.039 30.436 30.300 0.163 0.000 1.087 166 R HN 0.324 nan 8.270 nan 0.000 0.519 167 T N -1.635 112.515 114.554 -0.672 0.000 3.007 167 T HA -0.091 4.208 4.350 -0.086 0.000 0.270 167 T C 1.933 176.362 174.700 -0.451 0.000 1.107 167 T CA 1.086 62.489 62.100 -1.161 0.000 1.118 167 T CB 0.110 68.324 68.868 -1.090 0.000 0.889 167 T HN 0.534 nan 8.240 nan 0.000 0.506 168 G N 1.538 110.220 108.800 -0.198 0.000 2.470 168 G HA2 -0.165 3.743 3.960 -0.086 0.000 0.220 168 G HA3 -0.165 3.743 3.960 -0.086 0.000 0.220 168 G C 1.578 176.532 174.900 0.089 0.000 1.121 168 G CA 0.332 45.414 45.100 -0.029 0.000 0.766 168 G HN 0.495 nan 8.290 nan 0.000 0.553 169 N N -0.444 118.341 118.700 0.142 0.000 2.463 169 N HA -0.007 4.682 4.740 -0.086 0.000 0.181 169 N C 1.481 177.280 175.510 0.482 0.000 1.078 169 N CA 0.243 53.467 53.050 0.290 0.000 0.902 169 N CB -0.124 38.537 38.487 0.289 0.000 0.970 169 N HN 0.424 nan 8.380 nan 0.000 0.451 170 W N 1.372 122.767 121.300 0.159 0.000 2.409 170 W HA 0.152 4.759 4.660 -0.088 0.000 0.299 170 W C -1.373 175.290 176.519 0.240 0.000 1.203 170 W CA -0.299 57.160 57.345 0.189 0.000 1.298 170 W CB -1.848 27.673 29.460 0.101 0.000 1.127 170 W HN -0.047 nan 8.180 nan 0.000 0.528 171 P HA -0.065 nan 4.420 nan 0.000 0.261 171 P C 0.344 177.707 177.300 0.104 0.000 1.173 171 P CA 1.203 64.428 63.100 0.209 0.000 0.760 171 P CB 0.127 31.909 31.700 0.138 0.000 0.783 172 N N -0.560 118.135 118.700 -0.008 0.000 2.878 172 N HA -0.187 4.501 4.740 -0.086 0.000 0.247 172 N C -0.634 174.620 175.510 -0.426 0.000 1.021 172 N CA 1.177 54.099 53.050 -0.214 0.000 0.873 172 N CB -1.627 36.682 38.487 -0.298 0.000 1.128 172 N HN 0.319 nan 8.380 nan 0.000 0.571 173 F N 0.761 120.743 119.950 0.053 0.000 2.546 173 F HA 0.353 4.834 4.527 -0.077 0.000 0.320 173 F C 0.334 176.119 175.800 -0.024 0.000 1.076 173 F CA -1.018 56.993 58.000 0.018 0.000 0.928 173 F CB 1.041 40.055 39.000 0.022 0.000 1.189 173 F HN -0.283 nan 8.300 nan 0.000 0.465 174 D N 3.368 123.861 120.400 0.155 0.000 2.522 174 D HA 0.222 4.811 4.640 -0.086 0.000 0.218 174 D C 1.103 177.379 176.300 -0.040 0.000 1.149 174 D CA 0.170 54.193 54.000 0.038 0.000 0.981 174 D CB 0.536 41.356 40.800 0.033 0.000 1.041 174 D HN 0.217 nan 8.370 nan 0.000 0.518 175 I N 0.539 121.010 120.570 -0.165 0.000 2.296 175 I HA -0.000 4.119 4.170 -0.086 0.000 0.242 175 I C 1.370 177.298 176.117 -0.315 0.000 1.087 175 I CA 0.310 61.381 61.300 -0.382 0.000 1.393 175 I CB -0.993 36.414 38.000 -0.990 0.000 1.093 175 I HN 0.127 nan 8.210 nan 0.000 0.421 176 A N 2.714 125.369 122.820 -0.276 0.000 2.546 176 A HA 0.254 4.522 4.320 -0.086 0.000 0.243 176 A C 0.229 177.783 177.584 -0.051 0.000 1.063 176 A CA 0.270 52.233 52.037 -0.123 0.000 0.757 176 A CB -0.300 18.673 19.000 -0.044 0.000 0.991 176 A HN 0.589 nan 8.150 nan 0.000 0.503 177 Q N 0.697 120.488 119.800 -0.015 0.000 2.472 177 Q HA 0.316 4.604 4.340 -0.086 0.000 0.281 177 Q C -0.392 175.611 176.000 0.005 0.000 0.997 177 Q CA -0.427 55.371 55.803 -0.008 0.000 0.828 177 Q CB 0.906 29.630 28.738 -0.023 0.000 1.443 177 Q HN 0.500 nan 8.270 nan 0.000 0.390 178 D N 0.611 121.014 120.400 0.006 0.000 2.218 178 D HA -0.139 4.450 4.640 -0.086 0.000 0.204 178 D C 1.719 178.016 176.300 -0.005 0.000 0.976 178 D CA 1.353 55.358 54.000 0.008 0.000 0.853 178 D CB 0.375 41.179 40.800 0.008 0.000 0.939 178 D HN 0.551 nan 8.370 nan 0.000 0.481 179 R N -0.445 120.045 120.500 -0.017 0.000 2.152 179 R HA 0.023 4.312 4.340 -0.086 0.000 0.232 179 R C -0.020 176.248 176.300 -0.054 0.000 1.117 179 R CA 0.662 56.744 56.100 -0.030 0.000 0.981 179 R CB 0.045 30.327 30.300 -0.030 0.000 0.870 179 R HN 0.242 nan 8.270 nan 0.000 0.451 180 I N 0.357 120.886 120.570 -0.069 0.000 2.389 180 I HA 0.134 4.253 4.170 -0.086 0.000 0.288 180 I C -0.648 175.384 176.117 -0.141 0.000 0.999 180 I CA -0.457 60.752 61.300 -0.152 0.000 1.129 180 I CB 2.052 39.933 38.000 -0.198 0.000 1.288 180 I HN -0.115 nan 8.210 nan 0.000 0.444 181 S N 6.108 121.692 115.700 -0.194 0.000 2.519 181 S HA 0.627 5.046 4.470 -0.086 0.000 0.309 181 S C -0.879 173.587 174.600 -0.225 0.000 1.100 181 S CA -0.449 57.700 58.200 -0.085 0.000 1.059 181 S CB 0.533 63.739 63.200 0.010 0.000 1.008 181 S HN 0.292 nan 8.310 nan 0.000 0.478 182 F N 4.654 124.569 119.950 -0.057 0.000 2.411 182 F HA 0.469 4.943 4.527 -0.089 0.000 0.350 182 F C 0.506 176.270 175.800 -0.059 0.000 1.114 182 F CA -0.585 57.279 58.000 -0.226 0.000 1.135 182 F CB 0.816 39.332 39.000 -0.806 0.000 1.120 182 F HN 0.353 nan 8.300 nan 0.000 0.495 183 L N 1.520 122.851 121.223 0.180 0.000 2.448 183 L HA 0.421 4.709 4.340 -0.086 0.000 0.258 183 L C 0.501 177.596 176.870 0.375 0.000 1.104 183 L CA -0.874 54.139 54.840 0.289 0.000 0.800 183 L CB 0.727 42.978 42.059 0.320 0.000 1.241 183 L HN 0.484 nan 8.230 nan 0.000 0.472 184 S N 0.019 115.952 115.700 0.388 0.000 2.572 184 S HA 0.005 4.424 4.470 -0.086 0.000 0.279 184 S C 0.137 174.942 174.600 0.341 0.000 1.341 184 S CA -0.416 58.032 58.200 0.414 0.000 1.043 184 S CB 1.029 64.429 63.200 0.334 0.000 0.887 184 S HN 0.596 nan 8.310 nan 0.000 0.516 185 S N 3.262 119.170 115.700 0.347 0.000 2.525 185 S HA 0.109 4.528 4.470 -0.086 0.000 0.285 185 S C -2.027 172.660 174.600 0.144 0.000 1.283 185 S CA -1.182 57.141 58.200 0.205 0.000 1.072 185 S CB 0.142 63.447 63.200 0.175 0.000 0.867 185 S HN 0.445 nan 8.310 nan 0.000 0.492 186 P HA 0.130 nan 4.420 nan 0.000 0.220 186 P C -0.667 176.637 177.300 0.006 0.000 1.778 186 P CA -0.365 62.668 63.100 -0.112 0.000 0.912 186 P CB -0.599 30.747 31.700 -0.590 0.000 1.861 187 N N 2.120 120.860 118.700 0.065 0.000 2.411 187 N HA 0.118 4.807 4.740 -0.086 0.000 0.259 187 N C -1.504 174.007 175.510 0.001 0.000 1.103 187 N CA -2.227 50.750 53.050 -0.122 0.000 0.954 187 N CB 0.968 39.072 38.487 -0.640 0.000 1.085 187 N HN -0.047 nan 8.380 nan 0.000 0.485 188 P HA -0.164 nan 4.420 nan 0.000 0.217 188 P C 0.605 177.770 177.300 -0.227 0.000 1.148 188 P CA 1.400 64.477 63.100 -0.038 0.000 0.828 188 P CB 0.144 31.855 31.700 0.018 0.000 0.783 189 R N -1.619 118.783 120.500 -0.163 0.000 2.335 189 R HA 0.061 4.349 4.340 -0.086 0.000 0.223 189 R C 0.913 177.218 176.300 0.007 0.000 0.940 189 R CA 0.519 56.564 56.100 -0.092 0.000 1.086 189 R CB -1.089 29.195 30.300 -0.026 0.000 1.073 189 R HN 0.401 nan 8.270 nan 0.000 0.504 190 H N -0.259 118.628 119.070 -0.306 0.000 2.586 190 H HA 0.278 4.783 4.556 -0.086 0.000 0.273 190 H C 1.615 176.603 175.328 -0.567 0.000 0.997 190 H CA 0.053 55.929 56.048 -0.287 0.000 1.177 190 H CB 0.888 30.601 29.762 -0.082 0.000 1.471 190 H HN 0.376 nan 8.280 nan 0.000 0.538 191 A N 1.076 123.407 122.820 -0.814 0.000 2.019 191 A HA 0.070 4.339 4.320 -0.086 0.000 0.219 191 A C 2.049 179.478 177.584 -0.258 0.000 1.164 191 A CA 1.202 52.742 52.037 -0.827 0.000 0.644 191 A CB -0.638 17.959 19.000 -0.671 0.000 0.805 191 A HN 0.582 nan 8.150 nan 0.000 0.449 192 G N -0.025 108.671 108.800 -0.173 0.000 2.596 192 G HA2 -0.386 3.523 3.960 -0.086 0.000 0.304 192 G HA3 -0.386 3.523 3.960 -0.086 0.000 0.304 192 G C 0.565 175.435 174.900 -0.049 0.000 1.189 192 G CA 0.400 45.453 45.100 -0.080 0.000 0.986 192 G HN 0.488 nan 8.290 nan 0.000 0.548 193 N N 2.046 120.735 118.700 -0.019 0.000 2.383 193 N HA 0.088 4.777 4.740 -0.086 0.000 0.192 193 N C 0.964 176.483 175.510 0.015 0.000 1.141 193 N CA 0.490 53.539 53.050 -0.001 0.000 0.851 193 N CB 0.185 38.676 38.487 0.007 0.000 0.976 193 N HN 0.499 nan 8.380 nan 0.000 0.465 194 R N 0.574 121.085 120.500 0.020 0.000 2.536 194 R HA 0.287 4.575 4.340 -0.086 0.000 0.279 194 R C 0.592 176.926 176.300 0.056 0.000 1.001 194 R CA -0.505 55.630 56.100 0.059 0.000 1.027 194 R CB 0.981 31.352 30.300 0.119 0.000 1.096 194 R HN 0.030 nan 8.270 nan 0.000 0.502 195 S N 1.121 116.869 115.700 0.081 0.000 2.579 195 S HA -0.023 4.396 4.470 -0.086 0.000 0.275 195 S C 0.983 175.671 174.600 0.146 0.000 1.345 195 S CA -0.674 57.579 58.200 0.088 0.000 1.031 195 S CB 1.114 64.364 63.200 0.082 0.000 0.892 195 S HN 0.527 nan 8.310 nan 0.000 0.529 196 Q N 1.471 121.356 119.800 0.142 0.000 2.135 196 Q HA -0.177 4.112 4.340 -0.086 0.000 0.204 196 Q C 1.893 178.036 176.000 0.237 0.000 0.981 196 Q CA 2.103 58.039 55.803 0.222 0.000 0.856 196 Q CB -0.576 28.261 28.738 0.164 0.000 0.902 196 Q HN 0.901 nan 8.270 nan 0.000 0.425 197 E N 0.662 120.959 120.200 0.162 0.000 2.072 197 E HA -0.089 4.210 4.350 -0.086 0.000 0.191 197 E C 1.851 178.535 176.600 0.139 0.000 0.985 197 E CA 1.235 57.716 56.400 0.135 0.000 0.801 197 E CB -0.293 29.467 29.700 0.100 0.000 0.750 197 E HN 0.369 nan 8.360 nan 0.000 0.452 198 A N 0.403 123.314 122.820 0.151 0.000 1.968 198 A HA -0.087 4.182 4.320 -0.086 0.000 0.217 198 A C 1.973 179.680 177.584 0.205 0.000 1.169 198 A CA 0.780 52.906 52.037 0.148 0.000 0.638 198 A CB -0.622 18.454 19.000 0.127 0.000 0.812 198 A HN 0.313 nan 8.150 nan 0.000 0.446 199 F N 0.407 120.408 119.950 0.085 0.000 2.134 199 F HA -0.134 4.341 4.527 -0.086 0.000 0.299 199 F C 1.751 177.630 175.800 0.132 0.000 1.097 199 F CA 1.541 59.601 58.000 0.101 0.000 1.264 199 F CB -0.453 38.602 39.000 0.091 0.000 1.001 199 F HN 0.196 nan 8.300 nan 0.000 0.479 200 L N 0.749 121.981 121.223 0.015 0.000 2.046 200 L HA -0.200 4.089 4.340 -0.086 0.000 0.208 200 L C 1.996 178.883 176.870 0.027 0.000 1.077 200 L CA 1.992 56.819 54.840 -0.023 0.000 0.747 200 L CB -1.173 40.940 42.059 0.091 0.000 0.896 200 L HN 0.044 nan 8.230 nan 0.000 0.432 201 D N -0.216 120.220 120.400 0.060 0.000 2.123 201 D HA -0.192 4.397 4.640 -0.086 0.000 0.196 201 D C 1.749 178.077 176.300 0.048 0.000 0.992 201 D CA 1.536 55.570 54.000 0.057 0.000 0.833 201 D CB -0.129 40.712 40.800 0.067 0.000 0.954 201 D HN 0.422 nan 8.370 nan 0.000 0.455 202 D N -0.350 120.081 120.400 0.052 0.000 2.149 202 D HA -0.075 4.513 4.640 -0.086 0.000 0.201 202 D C 2.133 178.462 176.300 0.048 0.000 0.972 202 D CA 0.131 54.169 54.000 0.063 0.000 0.835 202 D CB -0.185 40.687 40.800 0.119 0.000 0.966 202 D HN 0.082 nan 8.370 nan 0.000 0.476 203 L N 0.569 121.780 121.223 -0.020 0.000 2.012 203 L HA -0.135 4.154 4.340 -0.086 0.000 0.210 203 L C 2.487 179.480 176.870 0.204 0.000 1.073 203 L CA 1.084 55.969 54.840 0.075 0.000 0.748 203 L CB -0.969 41.090 42.059 0.001 0.000 0.891 203 L HN -0.042 nan 8.230 nan 0.000 0.431 204 V N -0.804 119.192 119.914 0.137 0.000 2.343 204 V HA -0.325 3.743 4.120 -0.086 0.000 0.247 204 V C 2.555 178.610 176.094 -0.065 0.000 1.051 204 V CA 1.779 64.069 62.300 -0.016 0.000 1.036 204 V CB -0.551 31.271 31.823 -0.001 0.000 0.654 204 V HN 0.591 nan 8.190 nan 0.000 0.451 205 Q N 0.002 119.798 119.800 -0.006 0.000 2.096 205 Q HA -0.292 3.997 4.340 -0.086 0.000 0.204 205 Q C 2.335 178.337 176.000 0.003 0.000 0.982 205 Q CA 2.248 58.045 55.803 -0.010 0.000 0.850 205 Q CB -0.198 28.551 28.738 0.018 0.000 0.901 205 Q HN 0.752 nan 8.270 nan 0.000 0.422 206 E N -0.652 119.584 120.200 0.060 0.000 2.085 206 E HA -0.214 4.085 4.350 -0.086 0.000 0.194 206 E C 1.742 178.411 176.600 0.114 0.000 0.994 206 E CA 1.159 57.620 56.400 0.103 0.000 0.801 206 E CB -0.204 29.594 29.700 0.164 0.000 0.743 206 E HN 0.410 nan 8.360 nan 0.000 0.453 207 F N 2.475 122.348 119.950 -0.128 0.000 2.075 207 F HA -0.152 4.324 4.527 -0.085 0.000 0.297 207 F C 2.132 177.781 175.800 -0.251 0.000 1.113 207 F CA 2.038 59.882 58.000 -0.260 0.000 1.218 207 F CB -0.513 38.038 39.000 -0.748 0.000 0.984 207 F HN 0.102 nan 8.300 nan 0.000 0.472 208 E N -0.935 119.051 120.200 -0.356 0.000 2.150 208 E HA -0.203 4.095 4.350 -0.086 0.000 0.193 208 E C 1.490 177.941 176.600 -0.248 0.000 0.985 208 E CA 1.404 57.570 56.400 -0.390 0.000 0.814 208 E CB -0.631 28.912 29.700 -0.262 0.000 0.752 208 E HN 0.339 nan 8.360 nan 0.000 0.466 209 D N 1.001 121.319 120.400 -0.137 0.000 2.144 209 D HA -0.121 4.468 4.640 -0.086 0.000 0.200 209 D C 1.980 178.232 176.300 -0.081 0.000 0.978 209 D CA 0.914 54.865 54.000 -0.081 0.000 0.833 209 D CB -0.161 40.626 40.800 -0.022 0.000 0.961 209 D HN 0.041 nan 8.370 nan 0.000 0.470 210 R N 0.649 121.107 120.500 -0.070 0.000 2.075 210 R HA 0.031 4.320 4.340 -0.086 0.000 0.232 210 R C 2.224 178.445 176.300 -0.132 0.000 1.126 210 R CA 0.753 56.828 56.100 -0.042 0.000 0.963 210 R CB -0.673 29.662 30.300 0.059 0.000 0.858 210 R HN 0.171 nan 8.270 nan 0.000 0.435 211 I N 0.238 120.636 120.570 -0.285 0.000 2.163 211 I HA -0.275 3.844 4.170 -0.086 0.000 0.243 211 I C 2.370 178.310 176.117 -0.295 0.000 1.085 211 I CA 1.790 62.855 61.300 -0.392 0.000 1.347 211 I CB -0.351 37.227 38.000 -0.704 0.000 1.044 211 I HN 0.370 nan 8.210 nan 0.000 0.408 212 E N 0.767 120.823 120.200 -0.240 0.000 2.051 212 E HA -0.237 4.062 4.350 -0.086 0.000 0.192 212 E C 2.249 178.786 176.600 -0.105 0.000 0.991 212 E CA 1.974 58.279 56.400 -0.157 0.000 0.799 212 E CB 0.064 29.695 29.700 -0.117 0.000 0.748 212 E HN 0.551 nan 8.360 nan 0.000 0.449 213 S N 0.155 115.806 115.700 -0.081 0.000 2.406 213 S HA -0.054 4.365 4.470 -0.086 0.000 0.228 213 S C 2.038 176.612 174.600 -0.044 0.000 1.020 213 S CA 0.577 58.749 58.200 -0.046 0.000 0.965 213 S CB -0.281 62.907 63.200 -0.021 0.000 0.798 213 S HN 0.247 nan 8.310 nan 0.000 0.488 214 L N 1.220 122.408 121.223 -0.058 0.000 2.209 214 L HA 0.272 4.561 4.340 -0.086 0.000 0.207 214 L C 1.265 178.096 176.870 -0.064 0.000 1.094 214 L CA 0.498 55.308 54.840 -0.049 0.000 0.790 214 L CB -1.078 40.955 42.059 -0.044 0.000 0.932 214 L HN 0.632 nan 8.230 nan 0.000 0.447 215 G N 0.146 108.888 108.800 -0.097 0.000 3.322 215 G HA2 -0.116 3.793 3.960 -0.086 0.000 0.686 215 G HA3 -0.116 3.793 3.960 -0.086 0.000 0.686 215 G C -2.120 172.703 174.900 -0.129 0.000 1.015 215 G CA -0.442 44.597 45.100 -0.102 0.000 0.826 215 G HN -0.050 nan 8.290 nan 0.000 0.538 216 P HA -0.067 nan 4.420 nan 0.000 0.218 216 P C 0.991 178.247 177.300 -0.073 0.000 1.148 216 P CA 1.505 64.488 63.100 -0.196 0.000 0.822 216 P CB 0.173 31.731 31.700 -0.237 0.000 0.784 217 D N -0.699 119.671 120.400 -0.050 0.000 2.378 217 D HA -0.074 4.515 4.640 -0.086 0.000 0.222 217 D C 1.763 178.046 176.300 -0.028 0.000 0.980 217 D CA 1.386 55.369 54.000 -0.028 0.000 0.907 217 D CB -0.651 40.133 40.800 -0.027 0.000 0.899 217 D HN 0.339 nan 8.370 nan 0.000 0.527 218 T N -2.612 111.920 114.554 -0.037 0.000 3.022 218 T HA 0.201 4.500 4.350 -0.086 0.000 0.250 218 T C 0.856 175.545 174.700 -0.018 0.000 1.060 218 T CA -0.247 61.836 62.100 -0.028 0.000 1.013 218 T CB 0.177 69.026 68.868 -0.031 0.000 0.982 218 T HN -0.042 nan 8.240 nan 0.000 0.508 219 I N 1.824 122.383 120.570 -0.018 0.000 2.321 219 I HA 0.549 4.668 4.170 -0.086 0.000 0.291 219 I C 1.324 177.465 176.117 0.039 0.000 0.998 219 I CA -0.856 60.447 61.300 0.005 0.000 1.227 219 I CB 1.610 39.608 38.000 -0.004 0.000 1.368 219 I HN 0.138 nan 8.210 nan 0.000 0.466 220 A N 5.341 128.190 122.820 0.047 0.000 1.911 220 A HA 0.616 4.884 4.320 -0.086 0.000 0.212 220 A C 1.001 178.641 177.584 0.093 0.000 1.189 220 A CA 0.873 52.954 52.037 0.074 0.000 0.639 220 A CB 0.150 19.185 19.000 0.058 0.000 0.839 220 A HN 0.722 nan 8.150 nan 0.000 0.449 221 A N -1.544 121.323 122.820 0.078 0.000 2.515 221 A HA 0.621 4.890 4.320 -0.086 0.000 0.298 221 A C -1.313 176.340 177.584 0.115 0.000 1.059 221 A CA -0.436 51.649 52.037 0.080 0.000 0.698 221 A CB 0.725 19.730 19.000 0.009 0.000 1.289 221 A HN 0.706 nan 8.150 nan 0.000 0.404 222 F N 2.278 122.197 119.950 -0.050 0.000 2.426 222 F HA 0.662 5.141 4.527 -0.080 0.000 0.348 222 F C -0.978 174.638 175.800 -0.306 0.000 1.124 222 F CA -0.922 56.986 58.000 -0.153 0.000 1.008 222 F CB 1.278 40.193 39.000 -0.142 0.000 1.139 222 F HN 0.517 nan 8.300 nan 0.000 0.452 223 L N 6.998 127.670 121.223 -0.919 0.000 2.305 223 L HA 0.873 5.162 4.340 -0.086 0.000 0.284 223 L C -1.330 174.938 176.870 -1.004 0.000 1.013 223 L CA -0.393 53.933 54.840 -0.858 0.000 0.819 223 L CB 1.199 42.824 42.059 -0.723 0.000 1.227 223 L HN 0.721 nan 8.230 nan 0.000 0.417 224 A N 4.144 126.541 122.820 -0.704 0.000 2.456 224 A HA 0.542 4.811 4.320 -0.086 0.000 0.288 224 A C -0.813 176.760 177.584 -0.018 0.000 1.042 224 A CA -0.663 51.141 52.037 -0.389 0.000 0.738 224 A CB 0.725 19.360 19.000 -0.608 0.000 1.266 224 A HN 0.720 nan 8.150 nan 0.000 0.407 225 E N 3.006 123.265 120.200 0.099 0.000 2.414 225 E HA 0.118 4.417 4.350 -0.086 0.000 0.263 225 E C -1.549 175.043 176.600 -0.014 0.000 1.000 225 E CA -1.335 55.078 56.400 0.021 0.000 0.914 225 E CB 0.851 30.499 29.700 -0.087 0.000 0.948 225 E HN 0.404 nan 8.360 nan 0.000 0.444 226 P HA -0.108 nan 4.420 nan 0.000 0.216 226 P C -0.063 177.000 177.300 -0.395 0.000 1.153 226 P CA 1.158 64.159 63.100 -0.164 0.000 0.848 226 P CB 0.067 31.650 31.700 -0.196 0.000 0.787 227 I N -5.486 114.905 120.570 -0.299 0.000 2.689 227 I HA 0.415 4.534 4.170 -0.086 0.000 0.299 227 I C -0.899 175.107 176.117 -0.185 0.000 1.059 227 I CA -1.465 59.691 61.300 -0.240 0.000 1.055 227 I CB 1.561 39.473 38.000 -0.147 0.000 1.243 227 I HN -0.415 nan 8.210 nan 0.000 0.425 228 L N 5.384 126.507 121.223 -0.166 0.000 2.328 228 L HA 0.566 4.854 4.340 -0.086 0.000 0.280 228 L C 1.304 178.093 176.870 -0.135 0.000 1.111 228 L CA 0.367 55.121 54.840 -0.144 0.000 0.909 228 L CB 0.438 42.430 42.059 -0.111 0.000 1.277 228 L HN 0.940 nan 8.230 nan 0.000 0.433 229 A N 1.670 124.350 122.820 -0.234 0.000 1.832 229 A HA -0.107 4.161 4.320 -0.086 0.000 0.214 229 A C 2.241 179.781 177.584 -0.073 0.000 1.200 229 A CA 1.740 53.562 52.037 -0.359 0.000 0.610 229 A CB -0.438 17.964 19.000 -0.997 0.000 0.842 229 A HN 0.605 nan 8.150 nan 0.000 0.444 230 S N -0.158 115.516 115.700 -0.044 0.000 2.419 230 S HA -0.043 4.375 4.470 -0.086 0.000 0.233 230 S C 1.900 176.550 174.600 0.084 0.000 1.016 230 S CA 0.902 59.167 58.200 0.108 0.000 0.974 230 S CB -0.517 62.643 63.200 -0.066 0.000 0.786 230 S HN 0.783 nan 8.310 nan 0.000 0.492 231 G N 0.609 109.435 108.800 0.043 0.000 2.509 231 G HA2 0.292 4.200 3.960 -0.086 0.000 0.218 231 G HA3 0.292 4.200 3.960 -0.086 0.000 0.218 231 G C 0.814 175.735 174.900 0.035 0.000 1.124 231 G CA 0.524 45.646 45.100 0.036 0.000 0.776 231 G HN 0.878 nan 8.290 nan 0.000 0.547 232 G N -1.169 107.667 108.800 0.060 0.000 2.247 232 G HA2 0.111 4.020 3.960 -0.086 0.000 0.111 232 G HA3 0.111 4.020 3.960 -0.086 0.000 0.111 232 G C 0.324 175.262 174.900 0.063 0.000 1.045 232 G CA -0.170 44.971 45.100 0.069 0.000 0.715 232 G HN 1.283 nan 8.290 nan 0.000 0.485 233 V N -1.058 118.899 119.914 0.072 0.000 6.016 233 V HA -0.257 3.812 4.120 -0.086 0.000 0.265 233 V C 0.857 176.956 176.094 0.008 0.000 0.621 233 V CA 1.434 63.764 62.300 0.051 0.000 0.592 233 V CB -1.689 30.205 31.823 0.118 0.000 0.298 233 V HN 0.728 nan 8.190 nan 0.000 0.615 234 I N 2.691 123.239 120.570 -0.037 0.000 2.312 234 I HA 0.452 4.571 4.170 -0.086 0.000 0.291 234 I C 0.369 176.431 176.117 -0.092 0.000 1.031 234 I CA -0.173 61.087 61.300 -0.066 0.000 1.293 234 I CB 1.234 39.179 38.000 -0.093 0.000 1.403 234 I HN 0.314 nan 8.210 nan 0.000 0.484 235 I N 8.848 129.384 120.570 -0.056 0.000 2.328 235 I HA 0.312 4.431 4.170 -0.086 0.000 0.287 235 I C -2.201 173.873 176.117 -0.072 0.000 1.012 235 I CA -1.992 59.285 61.300 -0.038 0.000 1.195 235 I CB 0.861 38.904 38.000 0.072 0.000 1.350 235 I HN 0.246 nan 8.210 nan 0.000 0.464 236 P HA 0.115 nan 4.420 nan 0.000 0.267 236 P C -2.420 174.851 177.300 -0.049 0.000 1.200 236 P CA -0.874 62.032 63.100 -0.324 0.000 0.772 236 P CB -0.247 30.939 31.700 -0.857 0.000 0.855 237 P HA 0.007 nan 4.420 nan 0.000 0.264 237 P C -0.386 177.018 177.300 0.174 0.000 1.183 237 P CA 0.361 63.541 63.100 0.133 0.000 0.763 237 P CB 0.140 31.942 31.700 0.169 0.000 0.807 238 A N 3.300 126.234 122.820 0.190 0.000 2.567 238 A HA 0.387 4.656 4.320 -0.086 0.000 0.240 238 A C 1.575 179.289 177.584 0.217 0.000 1.053 238 A CA 0.951 53.122 52.037 0.224 0.000 0.755 238 A CB -1.278 17.825 19.000 0.170 0.000 0.978 238 A HN 0.883 nan 8.150 nan 0.000 0.507 239 G N 0.917 109.879 108.800 0.269 0.000 2.238 239 G HA2 -0.336 3.572 3.960 -0.086 0.000 0.217 239 G HA3 -0.336 3.572 3.960 -0.086 0.000 0.217 239 G C 0.911 175.958 174.900 0.245 0.000 0.996 239 G CA 0.884 46.119 45.100 0.226 0.000 0.632 239 G HN 1.297 nan 8.290 nan 0.000 0.503 240 Y N 1.518 121.870 120.300 0.087 0.000 2.081 240 Y HA -0.211 4.287 4.550 -0.087 0.000 0.280 240 Y C 2.749 178.610 175.900 -0.066 0.000 1.163 240 Y CA 3.076 61.120 58.100 -0.093 0.000 1.135 240 Y CB -0.264 37.959 38.460 -0.395 0.000 0.970 240 Y HN 0.505 nan 8.280 nan 0.000 0.498 241 H N -0.770 118.456 119.070 0.259 0.000 2.357 241 H HA -0.012 4.491 4.556 -0.087 0.000 0.301 241 H C 2.301 177.720 175.328 0.151 0.000 1.082 241 H CA 1.311 57.507 56.048 0.248 0.000 1.342 241 H CB -0.679 29.244 29.762 0.268 0.000 1.389 241 H HN 0.447 nan 8.280 nan 0.000 0.511 242 A N 1.329 124.300 122.820 0.250 0.000 1.898 242 A HA -0.145 4.124 4.320 -0.086 0.000 0.216 242 A C 2.257 179.911 177.584 0.117 0.000 1.181 242 A CA 1.243 53.362 52.037 0.138 0.000 0.620 242 A CB -0.170 18.901 19.000 0.120 0.000 0.819 242 A HN 0.208 nan 8.150 nan 0.000 0.442 243 R N -1.573 119.006 120.500 0.132 0.000 2.075 243 R HA -0.070 4.219 4.340 -0.086 0.000 0.232 243 R C 1.823 178.183 176.300 0.101 0.000 1.126 243 R CA 1.275 57.437 56.100 0.103 0.000 0.963 243 R CB -0.731 29.634 30.300 0.109 0.000 0.858 243 R HN 0.564 nan 8.270 nan 0.000 0.435 244 F N 1.438 121.283 119.950 -0.175 0.000 2.163 244 F HA -0.123 4.352 4.527 -0.086 0.000 0.297 244 F C 2.478 178.289 175.800 0.018 0.000 1.094 244 F CA 1.146 59.007 58.000 -0.233 0.000 1.290 244 F CB -0.390 38.175 39.000 -0.725 0.000 1.017 244 F HN -0.100 nan 8.300 nan 0.000 0.483 245 K N 0.847 121.407 120.400 0.266 0.000 2.032 245 K HA -0.137 4.132 4.320 -0.086 0.000 0.209 245 K C 2.133 178.800 176.600 0.112 0.000 1.048 245 K CA 1.539 57.936 56.287 0.183 0.000 0.927 245 K CB -0.761 31.714 32.500 -0.042 0.000 0.712 245 K HN 0.118 nan 8.250 nan 0.000 0.441 246 A N 0.572 123.430 122.820 0.064 0.000 1.908 246 A HA -0.138 4.131 4.320 -0.086 0.000 0.218 246 A C 2.264 179.846 177.584 -0.003 0.000 1.181 246 A CA 1.869 53.917 52.037 0.018 0.000 0.627 246 A CB -0.703 18.300 19.000 0.004 0.000 0.818 246 A HN 0.368 nan 8.150 nan 0.000 0.445 247 I N -0.799 119.777 120.570 0.009 0.000 2.252 247 I HA -0.296 3.823 4.170 -0.086 0.000 0.245 247 I C 2.500 178.648 176.117 0.052 0.000 1.102 247 I CA 0.980 62.264 61.300 -0.026 0.000 1.385 247 I CB -0.553 37.384 38.000 -0.105 0.000 1.064 247 I HN 0.372 nan 8.210 nan 0.000 0.414 248 C N 0.864 120.261 119.300 0.161 0.000 2.413 248 C HA -0.171 4.238 4.460 -0.086 0.000 0.276 248 C C 2.685 177.750 174.990 0.125 0.000 1.248 248 C CA 1.016 60.158 59.018 0.207 0.000 1.742 248 C CB -1.077 26.854 27.740 0.318 0.000 2.017 248 C HN 0.497 nan 8.230 nan 0.000 0.481 249 E N 0.328 120.572 120.200 0.073 0.000 2.150 249 E HA -0.202 4.097 4.350 -0.086 0.000 0.193 249 E C 2.251 178.824 176.600 -0.045 0.000 0.985 249 E CA 0.705 57.120 56.400 0.026 0.000 0.814 249 E CB -0.212 29.495 29.700 0.012 0.000 0.752 249 E HN 0.573 nan 8.360 nan 0.000 0.466 250 K N 0.446 120.763 120.400 -0.138 0.000 2.057 250 K HA -0.163 4.105 4.320 -0.086 0.000 0.207 250 K C 1.014 177.383 176.600 -0.386 0.000 1.049 250 K CA 1.375 57.467 56.287 -0.325 0.000 0.931 250 K CB -0.011 32.163 32.500 -0.545 0.000 0.714 250 K HN 0.269 nan 8.250 nan 0.000 0.440 251 H N -0.756 118.288 119.070 -0.043 0.000 2.520 251 H HA 0.082 4.587 4.556 -0.086 0.000 0.284 251 H C -0.616 174.711 175.328 -0.003 0.000 1.037 251 H CA 0.131 56.152 56.048 -0.044 0.000 1.168 251 H CB 0.545 30.254 29.762 -0.089 0.000 1.497 251 H HN 0.227 nan 8.280 nan 0.000 0.547 252 D N 1.022 121.477 120.400 0.091 0.000 2.705 252 D HA -0.182 4.407 4.640 -0.086 0.000 0.240 252 D C -0.850 175.537 176.300 0.145 0.000 1.137 252 D CA 0.364 54.429 54.000 0.107 0.000 0.677 252 D CB -1.285 39.569 40.800 0.089 0.000 1.049 252 D HN 0.474 nan 8.370 nan 0.000 0.427 253 I N 1.051 121.717 120.570 0.160 0.000 2.354 253 I HA 0.245 4.364 4.170 -0.086 0.000 0.292 253 I C 0.864 177.099 176.117 0.197 0.000 0.989 253 I CA -1.077 60.330 61.300 0.178 0.000 1.188 253 I CB 1.242 39.363 38.000 0.200 0.000 1.342 253 I HN -0.029 nan 8.210 nan 0.000 0.457 254 L N 6.316 127.637 121.223 0.164 0.000 2.462 254 L HA 0.058 4.347 4.340 -0.086 0.000 0.272 254 L C -0.576 176.428 176.870 0.224 0.000 1.166 254 L CA 0.035 54.961 54.840 0.142 0.000 0.880 254 L CB -0.090 42.001 42.059 0.053 0.000 1.142 254 L HN 0.481 nan 8.230 nan 0.000 0.473 255 Y N 5.083 125.462 120.300 0.131 0.000 2.404 255 Y HA 0.449 4.948 4.550 -0.086 0.000 0.344 255 Y C -0.099 175.857 175.900 0.093 0.000 0.970 255 Y CA -0.744 57.471 58.100 0.192 0.000 1.180 255 Y CB 0.547 39.138 38.460 0.218 0.000 1.138 255 Y HN 0.353 nan 8.280 nan 0.000 0.510 256 I N 5.388 126.008 120.570 0.083 0.000 2.306 256 I HA 0.183 4.301 4.170 -0.086 0.000 0.288 256 I C 0.016 176.147 176.117 0.023 0.000 1.036 256 I CA -0.477 60.849 61.300 0.043 0.000 1.221 256 I CB 1.081 39.039 38.000 -0.070 0.000 1.385 256 I HN 0.470 nan 8.210 nan 0.000 0.472 257 S N 4.765 120.596 115.700 0.218 0.000 2.430 257 S HA 0.136 4.555 4.470 -0.086 0.000 0.289 257 S C -0.292 174.402 174.600 0.158 0.000 1.143 257 S CA -0.625 57.725 58.200 0.249 0.000 1.067 257 S CB 0.365 63.789 63.200 0.373 0.000 0.964 257 S HN 0.523 nan 8.310 nan 0.000 0.485 258 D N 4.001 124.479 120.400 0.130 0.000 2.422 258 D HA 0.134 4.723 4.640 -0.086 0.000 0.227 258 D C 0.274 176.674 176.300 0.166 0.000 1.190 258 D CA -0.076 54.019 54.000 0.157 0.000 0.905 258 D CB 0.543 41.487 40.800 0.240 0.000 1.034 258 D HN 0.628 nan 8.370 nan 0.000 0.507 259 E N 2.807 123.141 120.200 0.225 0.000 2.423 259 E HA 0.046 4.345 4.350 -0.086 0.000 0.198 259 E C 1.542 178.300 176.600 0.264 0.000 1.038 259 E CA -0.160 56.392 56.400 0.253 0.000 1.011 259 E CB 0.920 30.849 29.700 0.383 0.000 1.118 259 E HN 0.329 nan 8.360 nan 0.000 0.451 260 V N 0.299 120.334 119.914 0.201 0.000 2.392 260 V HA -0.250 3.819 4.120 -0.086 0.000 0.249 260 V C 2.029 178.189 176.094 0.110 0.000 1.059 260 V CA 1.483 63.895 62.300 0.187 0.000 1.051 260 V CB -0.112 31.795 31.823 0.140 0.000 0.658 260 V HN 0.215 nan 8.190 nan 0.000 0.455 261 V N -0.048 119.848 119.914 -0.031 0.000 2.492 261 V HA -0.110 3.959 4.120 -0.086 0.000 0.241 261 V C 2.646 178.703 176.094 -0.061 0.000 1.041 261 V CA 1.889 64.082 62.300 -0.178 0.000 1.057 261 V CB -0.444 30.995 31.823 -0.641 0.000 0.711 261 V HN 0.760 nan 8.190 nan 0.000 0.468 262 T N -1.018 113.523 114.554 -0.022 0.000 2.995 262 T HA 0.072 4.371 4.350 -0.086 0.000 0.269 262 T C 1.109 175.841 174.700 0.052 0.000 1.091 262 T CA 0.829 62.946 62.100 0.029 0.000 1.128 262 T CB -0.494 68.424 68.868 0.083 0.000 0.891 262 T HN 0.458 nan 8.240 nan 0.000 0.492 263 G N -0.117 108.745 108.800 0.104 0.000 2.572 263 G HA2 0.436 4.344 3.960 -0.086 0.000 0.261 263 G HA3 0.436 4.344 3.960 -0.086 0.000 0.261 263 G C -0.429 174.490 174.900 0.032 0.000 1.197 263 G CA -0.981 44.115 45.100 -0.007 0.000 0.870 263 G HN 0.343 nan 8.290 nan 0.000 0.548 264 F N -0.585 119.195 119.950 -0.284 0.000 2.983 264 F HA -0.199 4.278 4.527 -0.083 0.000 0.288 264 F C 1.729 177.386 175.800 -0.238 0.000 0.980 264 F CA 1.519 59.419 58.000 -0.167 0.000 0.965 264 F CB -1.295 37.678 39.000 -0.045 0.000 0.967 264 F HN 1.541 nan 8.300 nan 0.000 0.800 265 G N -1.139 107.501 108.800 -0.266 0.000 2.254 265 G HA2 -0.390 3.519 3.960 -0.086 0.000 0.225 265 G HA3 -0.390 3.519 3.960 -0.086 0.000 0.225 265 G C 0.919 175.699 174.900 -0.199 0.000 1.003 265 G CA 0.345 45.253 45.100 -0.320 0.000 0.622 265 G HN 0.520 nan 8.290 nan 0.000 0.507 266 R N 0.886 121.320 120.500 -0.110 0.000 2.117 266 R HA 0.030 4.319 4.340 -0.086 0.000 0.243 266 R C 1.823 178.078 176.300 -0.074 0.000 1.143 266 R CA 2.376 58.435 56.100 -0.068 0.000 0.968 266 R CB -1.042 29.254 30.300 -0.007 0.000 0.863 266 R HN 0.628 nan 8.270 nan 0.000 0.444 267 C N -0.688 118.569 119.300 -0.073 0.000 2.470 267 C HA 0.538 4.946 4.460 -0.086 0.000 0.311 267 C C 1.115 176.029 174.990 -0.126 0.000 1.387 267 C CA -0.218 58.761 59.018 -0.066 0.000 1.783 267 C CB -0.599 27.137 27.740 -0.006 0.000 2.416 267 C HN 0.722 nan 8.230 nan 0.000 0.558 268 G N 1.224 109.928 108.800 -0.161 0.000 2.184 268 G HA2 -0.169 3.740 3.960 -0.086 0.000 0.264 268 G HA3 -0.169 3.740 3.960 -0.086 0.000 0.264 268 G C -0.270 174.491 174.900 -0.232 0.000 0.975 268 G CA 0.450 45.438 45.100 -0.187 0.000 0.642 268 G HN 0.520 nan 8.290 nan 0.000 0.536 269 E N -2.017 118.034 120.200 -0.249 0.000 2.416 269 E HA 0.477 4.775 4.350 -0.086 0.000 0.273 269 E C 0.446 176.837 176.600 -0.349 0.000 0.935 269 E CA -1.004 55.242 56.400 -0.255 0.000 0.784 269 E CB 0.315 29.944 29.700 -0.118 0.000 1.301 269 E HN 0.150 nan 8.360 nan 0.000 0.454 270 W N 0.438 121.572 121.300 -0.278 0.000 2.358 270 W HA -0.038 4.569 4.660 -0.089 0.000 0.303 270 W C 0.550 176.468 176.519 -1.002 0.000 1.208 270 W CA 0.695 57.676 57.345 -0.607 0.000 1.274 270 W CB 0.106 29.263 29.460 -0.506 0.000 1.138 270 W HN 0.276 nan 8.180 nan 0.000 0.515 271 F N -1.673 118.269 119.950 -0.013 0.000 2.557 271 F HA 0.454 4.926 4.527 -0.091 0.000 0.316 271 F C 0.753 176.546 175.800 -0.013 0.000 1.141 271 F CA -0.789 57.187 58.000 -0.040 0.000 0.922 271 F CB 1.223 40.193 39.000 -0.050 0.000 1.194 271 F HN -0.253 nan 8.300 nan 0.000 0.443 272 A N 1.512 124.443 122.820 0.184 0.000 2.067 272 A HA -0.021 4.248 4.320 -0.086 0.000 0.217 272 A C 2.066 179.757 177.584 0.178 0.000 1.156 272 A CA 1.502 53.620 52.037 0.134 0.000 0.683 272 A CB -0.498 18.644 19.000 0.237 0.000 0.808 272 A HN 0.715 nan 8.150 nan 0.000 0.455 273 S N -0.336 115.492 115.700 0.214 0.000 2.377 273 S HA -0.252 4.167 4.470 -0.086 0.000 0.224 273 S C 2.000 176.647 174.600 0.079 0.000 1.042 273 S CA 1.876 60.174 58.200 0.163 0.000 1.086 273 S CB -0.269 63.001 63.200 0.117 0.000 0.995 273 S HN 0.772 nan 8.310 nan 0.000 0.428 274 E N 0.416 120.640 120.200 0.039 0.000 2.057 274 E HA -0.007 4.292 4.350 -0.086 0.000 0.190 274 E C 2.058 178.645 176.600 -0.023 0.000 0.969 274 E CA 0.546 56.947 56.400 0.001 0.000 0.812 274 E CB 0.016 29.710 29.700 -0.009 0.000 0.777 274 E HN 0.320 nan 8.360 nan 0.000 0.455 275 K N -0.016 120.368 120.400 -0.026 0.000 2.148 275 K HA -0.070 4.198 4.320 -0.086 0.000 0.204 275 K C 1.999 178.512 176.600 -0.144 0.000 1.050 275 K CA 1.125 57.376 56.287 -0.061 0.000 0.942 275 K CB 0.318 32.796 32.500 -0.037 0.000 0.724 275 K HN 0.057 nan 8.250 nan 0.000 0.446 276 V N -0.575 119.192 119.914 -0.245 0.000 2.581 276 V HA -0.027 4.041 4.120 -0.086 0.000 0.240 276 V C 1.163 176.874 176.094 -0.638 0.000 1.054 276 V CA 1.138 63.113 62.300 -0.541 0.000 1.076 276 V CB -0.121 31.198 31.823 -0.840 0.000 0.748 276 V HN 0.103 nan 8.190 nan 0.000 0.474 277 F N 0.676 120.542 119.950 -0.140 0.000 2.678 277 F HA 0.550 5.026 4.527 -0.086 0.000 0.305 277 F C 1.750 177.461 175.800 -0.148 0.000 1.090 277 F CA 0.292 58.135 58.000 -0.262 0.000 1.272 277 F CB 0.046 38.620 39.000 -0.710 0.000 1.060 277 F HN 0.251 nan 8.300 nan 0.000 0.576 278 G N 1.154 109.976 108.800 0.036 0.000 2.160 278 G HA2 -0.214 3.695 3.960 -0.086 0.000 0.251 278 G HA3 -0.214 3.695 3.960 -0.086 0.000 0.251 278 G C -0.288 174.633 174.900 0.036 0.000 1.008 278 G CA 0.340 45.465 45.100 0.043 0.000 0.724 278 G HN 0.347 nan 8.290 nan 0.000 0.514 279 V N 0.468 120.387 119.914 0.008 0.000 2.487 279 V HA 0.670 4.739 4.120 -0.086 0.000 0.298 279 V C 0.153 176.179 176.094 -0.114 0.000 1.028 279 V CA -0.724 61.523 62.300 -0.088 0.000 0.860 279 V CB 2.021 33.733 31.823 -0.185 0.000 0.991 279 V HN 0.507 nan 8.190 nan 0.000 0.427 280 V N 9.944 129.781 119.914 -0.127 0.000 2.339 280 V HA 0.374 4.442 4.120 -0.086 0.000 0.261 280 V C -2.017 173.986 176.094 -0.152 0.000 1.058 280 V CA -1.330 60.904 62.300 -0.110 0.000 0.897 280 V CB 0.737 32.516 31.823 -0.073 0.000 1.052 280 V HN 0.806 nan 8.190 nan 0.000 0.480 281 P HA 0.272 nan 4.420 nan 0.000 0.275 281 P C 0.415 177.715 177.300 0.001 0.000 1.266 281 P CA -0.388 62.672 63.100 -0.066 0.000 0.793 281 P CB 1.098 32.847 31.700 0.082 0.000 1.074 282 D N -0.676 119.774 120.400 0.083 0.000 2.216 282 D HA 0.127 4.716 4.640 -0.086 0.000 0.208 282 D C 0.591 176.878 176.300 -0.022 0.000 0.960 282 D CA 1.269 55.286 54.000 0.027 0.000 0.861 282 D CB 0.375 41.208 40.800 0.054 0.000 0.985 282 D HN 0.267 nan 8.370 nan 0.000 0.493 283 I N 0.891 121.469 120.570 0.013 0.000 2.619 283 I HA 0.307 4.426 4.170 -0.086 0.000 0.292 283 I C -0.776 175.345 176.117 0.007 0.000 1.100 283 I CA -0.600 60.675 61.300 -0.042 0.000 1.043 283 I CB 3.153 41.112 38.000 -0.068 0.000 1.239 283 I HN -0.312 nan 8.210 nan 0.000 0.420 284 I N 4.258 124.815 120.570 -0.022 0.000 2.406 284 I HA 0.354 4.472 4.170 -0.086 0.000 0.290 284 I C 0.005 176.186 176.117 0.107 0.000 0.999 284 I CA -0.445 60.881 61.300 0.044 0.000 1.124 284 I CB 2.260 40.223 38.000 -0.062 0.000 1.289 284 I HN 0.588 nan 8.210 nan 0.000 0.441 285 T N 3.381 118.013 114.554 0.130 0.000 2.902 285 T HA 0.768 5.067 4.350 -0.086 0.000 0.283 285 T C -0.584 174.283 174.700 0.278 0.000 1.009 285 T CA -0.534 61.613 62.100 0.078 0.000 1.051 285 T CB 1.446 70.331 68.868 0.029 0.000 0.999 285 T HN 0.414 nan 8.240 nan 0.000 0.474 286 F N -0.822 119.278 119.950 0.249 0.000 2.662 286 F HA 0.950 5.438 4.527 -0.066 0.000 0.312 286 F C -0.408 175.540 175.800 0.246 0.000 1.113 286 F CA -1.159 57.043 58.000 0.338 0.000 0.951 286 F CB 1.005 40.366 39.000 0.602 0.000 1.344 286 F HN 0.978 nan 8.300 nan 0.000 0.462 287 A N 0.814 123.906 122.820 0.455 0.000 5.450 287 A HA 0.662 4.931 4.320 -0.086 0.000 0.198 287 A C 0.221 177.927 177.584 0.203 0.000 0.883 287 A CA -0.144 52.057 52.037 0.274 0.000 0.784 287 A CB -0.244 18.844 19.000 0.146 0.000 2.043 287 A HN 0.937 nan 8.150 nan 0.000 0.994 288 K N -1.784 118.699 120.400 0.137 0.000 5.335 288 K HA -0.331 3.937 4.320 -0.086 0.000 0.272 288 K C 1.493 178.127 176.600 0.057 0.000 0.665 288 K CA 2.263 58.621 56.287 0.119 0.000 0.885 288 K CB -1.693 30.906 32.500 0.165 0.000 0.784 288 K HN 1.412 nan 8.250 nan 0.000 0.859 289 G N 0.850 109.689 108.800 0.065 0.000 2.499 289 G HA2 -0.230 3.678 3.960 -0.086 0.000 0.221 289 G HA3 -0.230 3.678 3.960 -0.086 0.000 0.221 289 G C 1.273 176.005 174.900 -0.280 0.000 1.109 289 G CA 1.169 46.270 45.100 0.001 0.000 0.749 289 G HN 0.300 nan 8.290 nan 0.000 0.568 290 V N 1.468 121.019 119.914 -0.606 0.000 2.453 290 V HA -0.135 3.934 4.120 -0.086 0.000 0.252 290 V C 2.691 178.521 176.094 -0.440 0.000 1.068 290 V CA 2.901 64.566 62.300 -1.058 0.000 1.070 290 V CB -0.259 31.147 31.823 -0.696 0.000 0.664 290 V HN 0.604 nan 8.190 nan 0.000 0.461 291 T N -4.983 109.450 114.554 -0.202 0.000 3.084 291 T HA 0.222 4.520 4.350 -0.086 0.000 0.270 291 T C 0.693 175.376 174.700 -0.028 0.000 1.008 291 T CA 0.638 62.678 62.100 -0.100 0.000 0.900 291 T CB 0.452 69.306 68.868 -0.023 0.000 1.084 291 T HN 0.390 nan 8.240 nan 0.000 0.538 292 S N 0.780 116.467 115.700 -0.021 0.000 3.587 292 S HA -0.147 4.271 4.470 -0.086 0.000 0.337 292 S C 1.607 176.352 174.600 0.242 0.000 1.119 292 S CA 1.137 59.386 58.200 0.081 0.000 0.976 292 S CB -1.819 61.395 63.200 0.024 0.000 0.922 292 S HN 1.933 nan 8.310 nan 0.000 0.503 293 G N -1.299 107.602 108.800 0.170 0.000 2.166 293 G HA2 -0.414 3.495 3.960 -0.086 0.000 0.260 293 G HA3 -0.414 3.495 3.960 -0.086 0.000 0.260 293 G C 0.377 175.387 174.900 0.184 0.000 0.986 293 G CA 0.879 46.074 45.100 0.157 0.000 0.683 293 G HN 0.662 nan 8.290 nan 0.000 0.527 294 Y N -0.131 120.182 120.300 0.021 0.000 2.263 294 Y HA 0.290 4.786 4.550 -0.090 0.000 0.292 294 Y C 1.836 177.744 175.900 0.014 0.000 1.130 294 Y CA 1.420 59.538 58.100 0.030 0.000 1.179 294 Y CB 0.150 38.621 38.460 0.019 0.000 0.998 294 Y HN 0.677 nan 8.280 nan 0.000 0.532 295 V N -3.933 116.070 119.914 0.149 0.000 3.049 295 V HA 0.529 4.598 4.120 -0.086 0.000 0.309 295 V C -2.964 173.150 176.094 0.033 0.000 1.148 295 V CA -3.224 59.112 62.300 0.060 0.000 0.990 295 V CB 1.624 33.465 31.823 0.031 0.000 1.039 295 V HN -0.286 nan 8.190 nan 0.000 0.430 296 P HA 0.492 nan 4.420 nan 0.000 0.266 296 P C -1.006 176.292 177.300 -0.002 0.000 1.215 296 P CA 0.295 63.398 63.100 0.005 0.000 0.763 296 P CB 0.514 32.205 31.700 -0.015 0.000 0.806 297 L N 3.644 124.881 121.223 0.022 0.000 2.472 297 L HA 0.846 5.134 4.340 -0.086 0.000 0.260 297 L C -0.299 176.623 176.870 0.086 0.000 0.963 297 L CA -0.225 54.638 54.840 0.038 0.000 0.829 297 L CB 2.138 44.210 42.059 0.022 0.000 1.348 297 L HN 0.528 nan 8.230 nan 0.000 0.408 298 G N 0.832 109.679 108.800 0.079 0.000 2.766 298 G HA2 0.867 4.776 3.960 -0.086 0.000 0.288 298 G HA3 0.867 4.776 3.960 -0.086 0.000 0.288 298 G C -1.003 173.814 174.900 -0.138 0.000 1.408 298 G CA -0.318 44.773 45.100 -0.016 0.000 0.852 298 G HN 1.168 nan 8.290 nan 0.000 0.487 299 G N -1.662 106.724 108.800 -0.691 0.000 2.320 299 G HA2 0.636 4.545 3.960 -0.086 0.000 0.296 299 G HA3 0.636 4.545 3.960 -0.086 0.000 0.296 299 G C -1.733 172.589 174.900 -0.964 0.000 1.306 299 G CA -0.116 44.522 45.100 -0.771 0.000 0.836 299 G HN 1.615 nan 8.290 nan 0.000 0.517 300 L N -2.784 118.179 121.223 -0.433 0.000 2.455 300 L HA 0.959 5.248 4.340 -0.086 0.000 0.264 300 L C -0.066 176.779 176.870 -0.041 0.000 0.968 300 L CA -1.218 53.511 54.840 -0.186 0.000 0.827 300 L CB 2.122 44.096 42.059 -0.141 0.000 1.317 300 L HN 1.167 nan 8.230 nan 0.000 0.407 301 A N 4.295 127.139 122.820 0.040 0.000 2.260 301 A HA 0.843 5.112 4.320 -0.086 0.000 0.308 301 A C -0.452 177.041 177.584 -0.153 0.000 1.254 301 A CA -0.387 51.620 52.037 -0.050 0.000 0.874 301 A CB 0.313 19.266 19.000 -0.077 0.000 1.153 301 A HN 0.710 nan 8.150 nan 0.000 0.527 302 I N 1.953 122.396 120.570 -0.211 0.000 2.404 302 I HA 0.253 4.372 4.170 -0.086 0.000 0.293 302 I C 0.839 176.841 176.117 -0.192 0.000 0.992 302 I CA -0.548 60.587 61.300 -0.275 0.000 1.149 302 I CB 2.043 39.738 38.000 -0.508 0.000 1.315 302 I HN 0.638 nan 8.210 nan 0.000 0.446 303 S N 4.330 119.940 115.700 -0.149 0.000 2.563 303 S HA -0.071 4.348 4.470 -0.086 0.000 0.294 303 S C 1.260 175.815 174.600 -0.075 0.000 1.279 303 S CA 0.105 58.247 58.200 -0.097 0.000 1.069 303 S CB 0.441 63.602 63.200 -0.066 0.000 0.828 303 S HN 0.807 nan 8.310 nan 0.000 0.497 304 E N 4.029 124.194 120.200 -0.059 0.000 2.085 304 E HA -0.179 4.120 4.350 -0.086 0.000 0.194 304 E C 2.081 178.678 176.600 -0.006 0.000 0.994 304 E CA 1.343 57.722 56.400 -0.036 0.000 0.801 304 E CB -0.372 29.307 29.700 -0.035 0.000 0.743 304 E HN 0.894 nan 8.360 nan 0.000 0.453 305 A N 0.364 123.184 122.820 -0.001 0.000 1.930 305 A HA -0.117 4.151 4.320 -0.086 0.000 0.217 305 A C 2.369 179.990 177.584 0.062 0.000 1.175 305 A CA 1.219 53.270 52.037 0.024 0.000 0.627 305 A CB -0.506 18.503 19.000 0.016 0.000 0.815 305 A HN 0.216 nan 8.150 nan 0.000 0.443 306 V N -0.055 119.891 119.914 0.054 0.000 2.261 306 V HA -0.258 3.811 4.120 -0.086 0.000 0.246 306 V C 2.548 178.765 176.094 0.206 0.000 1.047 306 V CA 2.046 64.404 62.300 0.097 0.000 1.015 306 V CB -0.710 31.094 31.823 -0.032 0.000 0.642 306 V HN 0.579 nan 8.190 nan 0.000 0.446 307 L N -0.021 121.283 121.223 0.136 0.000 2.141 307 L HA -0.127 4.162 4.340 -0.086 0.000 0.209 307 L C 2.642 179.589 176.870 0.128 0.000 1.094 307 L CA 1.340 56.279 54.840 0.165 0.000 0.763 307 L CB -0.684 41.407 42.059 0.052 0.000 0.908 307 L HN 0.358 nan 8.230 nan 0.000 0.437 308 A N 0.032 122.903 122.820 0.085 0.000 1.972 308 A HA -0.188 4.081 4.320 -0.086 0.000 0.219 308 A C 2.301 179.921 177.584 0.059 0.000 1.169 308 A CA 1.257 53.327 52.037 0.055 0.000 0.635 308 A CB -0.427 18.593 19.000 0.034 0.000 0.810 308 A HN 0.350 nan 8.150 nan 0.000 0.446 309 R N -0.361 120.197 120.500 0.098 0.000 2.237 309 R HA -0.016 4.273 4.340 -0.086 0.000 0.219 309 R C 1.113 177.415 176.300 0.002 0.000 1.080 309 R CA 1.480 57.614 56.100 0.057 0.000 0.995 309 R CB -0.421 29.936 30.300 0.095 0.000 0.875 309 R HN 0.832 nan 8.270 nan 0.000 0.462 310 I N -2.707 117.895 120.570 0.053 0.000 3.966 310 I HA 0.249 4.368 4.170 -0.086 0.000 0.324 310 I C -0.094 176.045 176.117 0.037 0.000 1.517 310 I CA -0.619 60.683 61.300 0.003 0.000 1.117 310 I CB 0.816 38.817 38.000 0.003 0.000 1.190 310 I HN -0.140 nan 8.210 nan 0.000 0.466 311 S N -0.761 114.958 115.700 0.032 0.000 2.661 311 S HA 0.920 5.339 4.470 -0.086 0.000 0.285 311 S C 0.422 175.018 174.600 -0.005 0.000 1.138 311 S CA -0.105 58.106 58.200 0.019 0.000 0.855 311 S CB 1.593 64.812 63.200 0.032 0.000 1.136 311 S HN 0.961 nan 8.310 nan 0.000 0.484 312 G N 1.580 110.368 108.800 -0.020 0.000 2.565 312 G HA2 -0.311 3.598 3.960 -0.086 0.000 0.295 312 G HA3 -0.311 3.598 3.960 -0.086 0.000 0.295 312 G C 0.465 175.350 174.900 -0.025 0.000 1.165 312 G CA 0.525 45.611 45.100 -0.023 0.000 0.977 312 G HN 0.893 nan 8.290 nan 0.000 0.546 313 E N 1.487 121.675 120.200 -0.020 0.000 2.418 313 E HA 0.009 4.308 4.350 -0.086 0.000 0.197 313 E C 1.431 178.016 176.600 -0.025 0.000 1.026 313 E CA 0.651 57.038 56.400 -0.020 0.000 0.862 313 E CB -0.053 29.638 29.700 -0.016 0.000 0.799 313 E HN 0.373 nan 8.360 nan 0.000 0.518 314 N N -0.098 118.585 118.700 -0.027 0.000 2.230 314 N HA 0.103 4.792 4.740 -0.086 0.000 0.202 314 N C 0.936 176.417 175.510 -0.049 0.000 1.119 314 N CA 0.222 53.249 53.050 -0.039 0.000 0.851 314 N CB 0.791 39.257 38.487 -0.035 0.000 0.990 314 N HN 0.063 nan 8.380 nan 0.000 0.497 315 A N 1.490 124.286 122.820 -0.040 0.000 1.968 315 A HA -0.066 4.202 4.320 -0.086 0.000 0.217 315 A C 0.982 178.535 177.584 -0.051 0.000 1.169 315 A CA 0.822 52.835 52.037 -0.041 0.000 0.638 315 A CB -0.039 18.932 19.000 -0.048 0.000 0.812 315 A HN 0.118 nan 8.150 nan 0.000 0.446 316 K N -2.170 118.205 120.400 -0.043 0.000 3.071 316 K HA -0.204 4.065 4.320 -0.086 0.000 0.265 316 K C 0.710 177.314 176.600 0.007 0.000 1.060 316 K CA 0.934 57.202 56.287 -0.032 0.000 0.767 316 K CB -2.580 29.881 32.500 -0.065 0.000 1.241 316 K HN 1.702 nan 8.250 nan 0.000 0.486 317 G N 0.381 109.194 108.800 0.021 0.000 2.249 317 G HA2 -0.370 3.539 3.960 -0.086 0.000 0.273 317 G HA3 -0.370 3.539 3.960 -0.086 0.000 0.273 317 G C 0.140 175.146 174.900 0.176 0.000 1.036 317 G CA 0.885 46.037 45.100 0.087 0.000 0.824 317 G HN 0.949 nan 8.290 nan 0.000 0.504 318 S N -1.254 114.505 115.700 0.099 0.000 2.654 318 S HA 0.805 5.224 4.470 -0.086 0.000 0.283 318 S C -0.582 174.184 174.600 0.277 0.000 1.180 318 S CA -0.757 57.601 58.200 0.263 0.000 1.021 318 S CB 1.682 64.961 63.200 0.131 0.000 1.018 318 S HN 0.579 nan 8.310 nan 0.000 0.532 319 W N 1.059 122.590 121.300 0.385 0.000 2.900 319 W HA 0.402 5.008 4.660 -0.090 0.000 0.336 319 W C -0.859 175.823 176.519 0.271 0.000 1.064 319 W CA -1.223 56.298 57.345 0.293 0.000 1.237 319 W CB 1.177 30.747 29.460 0.183 0.000 1.391 319 W HN 0.764 nan 8.180 nan 0.000 0.468 320 F N 4.002 123.988 119.950 0.060 0.000 2.661 320 F HA 0.129 4.604 4.527 -0.087 0.000 0.356 320 F C 1.379 177.098 175.800 -0.135 0.000 1.244 320 F CA -0.152 57.595 58.000 -0.423 0.000 1.290 320 F CB 0.155 38.856 39.000 -0.499 0.000 1.677 320 F HN 0.254 nan 8.300 nan 0.000 0.649 321 T N 0.225 114.654 114.554 -0.208 0.000 4.320 321 T HA 0.087 4.385 4.350 -0.086 0.000 0.221 321 T C -0.159 174.359 174.700 -0.303 0.000 0.896 321 T CA -0.468 61.565 62.100 -0.112 0.000 0.928 321 T CB -0.836 68.052 68.868 0.033 0.000 1.369 321 T HN 0.504 nan 8.240 nan 0.000 0.836 322 N N 0.240 118.579 118.700 -0.602 0.000 2.258 322 N HA 0.691 5.380 4.740 -0.086 0.000 0.299 322 N C -0.526 174.858 175.510 -0.211 0.000 1.047 322 N CA -0.210 52.504 53.050 -0.560 0.000 0.814 322 N CB 1.872 39.705 38.487 -1.089 0.000 1.413 322 N HN 0.564 nan 8.380 nan 0.000 0.478 323 G N 1.038 109.778 108.800 -0.100 0.000 2.384 323 G HA2 0.285 4.193 3.960 -0.086 0.000 0.300 323 G HA3 0.285 4.193 3.960 -0.086 0.000 0.300 323 G C -2.247 172.597 174.900 -0.092 0.000 1.582 323 G CA -0.715 44.350 45.100 -0.058 0.000 0.875 323 G HN 0.350 nan 8.290 nan 0.000 0.628 324 Y N 0.054 120.417 120.300 0.105 0.000 2.528 324 Y HA 0.536 5.156 4.550 0.116 0.000 0.335 324 Y C 1.976 178.057 175.900 0.302 0.000 1.093 324 Y CA -0.101 58.142 58.100 0.239 0.000 1.134 324 Y CB 2.184 40.750 38.460 0.176 0.000 1.253 324 Y HN 0.540 nan 8.280 nan 0.000 0.478 325 T N 0.066 114.868 114.554 0.413 0.000 2.720 325 T HA -0.200 4.098 4.350 -0.086 0.000 0.268 325 T C 0.668 175.478 174.700 0.184 0.000 1.037 325 T CA 1.817 64.059 62.100 0.237 0.000 1.144 325 T CB -0.363 68.400 68.868 -0.175 0.000 0.864 325 T HN 0.512 nan 8.240 nan 0.000 0.444 326 Y N 1.512 122.025 120.300 0.355 0.000 2.583 326 Y HA 0.421 4.896 4.550 -0.125 0.000 0.294 326 Y C 1.083 177.060 175.900 0.129 0.000 1.170 326 Y CA -0.909 57.351 58.100 0.267 0.000 1.265 326 Y CB -0.367 38.208 38.460 0.192 0.000 1.119 326 Y HN -0.017 nan 8.280 nan 0.000 0.522 327 S N 1.546 117.370 115.700 0.206 0.000 2.549 327 S HA -0.018 4.401 4.470 -0.086 0.000 0.286 327 S C 0.602 175.185 174.600 -0.028 0.000 1.314 327 S CA -0.096 58.118 58.200 0.024 0.000 1.062 327 S CB -0.067 63.024 63.200 -0.180 0.000 0.865 327 S HN 0.635 nan 8.310 nan 0.000 0.498 328 N N 0.947 119.632 118.700 -0.025 0.000 2.714 328 N HA -0.175 4.514 4.740 -0.086 0.000 0.250 328 N C -0.201 175.230 175.510 -0.131 0.000 1.117 328 N CA 0.660 53.658 53.050 -0.086 0.000 0.719 328 N CB -1.051 37.412 38.487 -0.039 0.000 1.081 328 N HN 0.685 nan 8.380 nan 0.000 0.557 329 Q N 0.301 120.056 119.800 -0.075 0.000 2.274 329 Q HA 0.031 4.320 4.340 -0.086 0.000 0.280 329 Q C -1.397 174.553 176.000 -0.083 0.000 1.047 329 Q CA -1.045 54.747 55.803 -0.018 0.000 0.907 329 Q CB 0.817 29.637 28.738 0.137 0.000 1.171 329 Q HN 0.107 nan 8.270 nan 0.000 0.381 330 P HA -0.144 nan 4.420 nan 0.000 0.217 330 P C 1.163 178.429 177.300 -0.056 0.000 1.150 330 P CA 0.734 63.791 63.100 -0.072 0.000 0.832 330 P CB 0.221 31.891 31.700 -0.049 0.000 0.787 331 V N 0.352 120.250 119.914 -0.027 0.000 2.307 331 V HA -0.228 3.841 4.120 -0.086 0.000 0.245 331 V C 2.514 178.583 176.094 -0.041 0.000 1.045 331 V CA 2.304 64.592 62.300 -0.020 0.000 1.024 331 V CB -1.792 30.031 31.823 0.000 0.000 0.651 331 V HN 0.101 nan 8.190 nan 0.000 0.449 332 A N -1.074 121.708 122.820 -0.063 0.000 1.930 332 A HA -0.207 4.061 4.320 -0.086 0.000 0.217 332 A C 2.311 179.815 177.584 -0.132 0.000 1.175 332 A CA 1.976 53.963 52.037 -0.083 0.000 0.627 332 A CB -0.990 17.957 19.000 -0.088 0.000 0.815 332 A HN 0.597 nan 8.150 nan 0.000 0.443 333 C N -0.994 118.192 119.300 -0.189 0.000 2.440 333 C HA 0.131 4.540 4.460 -0.086 0.000 0.278 333 C C 3.271 178.181 174.990 -0.134 0.000 1.295 333 C CA 0.587 59.462 59.018 -0.239 0.000 1.738 333 C CB -1.252 26.294 27.740 -0.324 0.000 1.987 333 C HN 0.699 nan 8.230 nan 0.000 0.492 334 A N 0.734 123.502 122.820 -0.087 0.000 1.902 334 A HA 0.079 4.348 4.320 -0.086 0.000 0.217 334 A C 2.369 179.923 177.584 -0.049 0.000 1.181 334 A CA 1.997 54.006 52.037 -0.046 0.000 0.623 334 A CB -0.856 18.137 19.000 -0.011 0.000 0.818 334 A HN 0.551 nan 8.150 nan 0.000 0.443 335 A N -0.097 122.690 122.820 -0.055 0.000 1.902 335 A HA 0.159 4.428 4.320 -0.086 0.000 0.217 335 A C 2.506 180.031 177.584 -0.097 0.000 1.181 335 A CA 2.099 54.097 52.037 -0.065 0.000 0.623 335 A CB -1.011 17.967 19.000 -0.037 0.000 0.818 335 A HN 1.044 nan 8.150 nan 0.000 0.443 336 A N -0.798 121.961 122.820 -0.102 0.000 1.902 336 A HA -0.014 4.255 4.320 -0.086 0.000 0.217 336 A C 2.079 179.606 177.584 -0.094 0.000 1.181 336 A CA 1.696 53.661 52.037 -0.121 0.000 0.623 336 A CB -0.564 18.357 19.000 -0.132 0.000 0.818 336 A HN 0.462 nan 8.150 nan 0.000 0.443 337 L N -0.280 120.898 121.223 -0.076 0.000 2.046 337 L HA -0.102 4.186 4.340 -0.086 0.000 0.208 337 L C 2.832 179.673 176.870 -0.050 0.000 1.077 337 L CA 2.028 56.835 54.840 -0.054 0.000 0.747 337 L CB -0.972 41.060 42.059 -0.045 0.000 0.896 337 L HN 0.386 nan 8.230 nan 0.000 0.432 338 A N -0.805 121.979 122.820 -0.060 0.000 1.902 338 A HA -0.264 4.005 4.320 -0.086 0.000 0.217 338 A C 2.165 179.704 177.584 -0.076 0.000 1.181 338 A CA 1.786 53.784 52.037 -0.065 0.000 0.623 338 A CB -0.868 18.087 19.000 -0.075 0.000 0.818 338 A HN 0.574 nan 8.150 nan 0.000 0.443 339 N N 0.291 118.928 118.700 -0.104 0.000 2.043 339 N HA -0.148 4.541 4.740 -0.086 0.000 0.193 339 N C 1.461 176.975 175.510 0.006 0.000 1.037 339 N CA 2.226 55.214 53.050 -0.102 0.000 0.851 339 N CB -0.425 37.977 38.487 -0.141 0.000 1.027 339 N HN 0.487 nan 8.380 nan 0.000 0.422 340 I N 0.066 120.660 120.570 0.041 0.000 2.226 340 I HA -0.189 3.929 4.170 -0.086 0.000 0.245 340 I C 2.055 178.245 176.117 0.121 0.000 1.100 340 I CA 1.031 62.416 61.300 0.142 0.000 1.374 340 I CB -0.261 37.747 38.000 0.013 0.000 1.057 340 I HN 0.171 nan 8.210 nan 0.000 0.413 341 E N 0.575 120.795 120.200 0.033 0.000 2.077 341 E HA -0.216 4.082 4.350 -0.086 0.000 0.193 341 E C 1.924 178.547 176.600 0.038 0.000 0.989 341 E CA 1.006 57.420 56.400 0.024 0.000 0.800 341 E CB -0.384 29.311 29.700 -0.009 0.000 0.746 341 E HN 0.277 nan 8.360 nan 0.000 0.452 342 L N 0.009 121.243 121.223 0.019 0.000 2.017 342 L HA -0.139 4.150 4.340 -0.086 0.000 0.208 342 L C 2.043 178.933 176.870 0.034 0.000 1.073 342 L CA 1.823 56.666 54.840 0.006 0.000 0.745 342 L CB -0.423 41.615 42.059 -0.035 0.000 0.894 342 L HN 0.194 nan 8.230 nan 0.000 0.432 343 M N -1.026 118.624 119.600 0.083 0.000 2.159 343 M HA -0.221 4.207 4.480 -0.086 0.000 0.263 343 M C 2.205 178.589 176.300 0.140 0.000 1.063 343 M CA 1.831 57.189 55.300 0.095 0.000 1.110 343 M CB -0.371 32.331 32.600 0.170 0.000 1.374 343 M HN 0.350 nan 8.290 nan 0.000 0.411 344 E N 0.311 120.652 120.200 0.235 0.000 2.028 344 E HA -0.194 4.104 4.350 -0.086 0.000 0.191 344 E C 2.082 178.739 176.600 0.095 0.000 0.988 344 E CA 1.107 57.635 56.400 0.213 0.000 0.799 344 E CB 0.030 29.834 29.700 0.174 0.000 0.755 344 E HN 0.283 nan 8.360 nan 0.000 0.447 345 R N 0.613 121.148 120.500 0.059 0.000 2.113 345 R HA -0.188 4.101 4.340 -0.086 0.000 0.244 345 R C 1.203 177.511 176.300 0.013 0.000 1.142 345 R CA 2.005 58.120 56.100 0.026 0.000 0.953 345 R CB -0.012 30.296 30.300 0.013 0.000 0.860 345 R HN 0.186 nan 8.270 nan 0.000 0.438 346 E N -1.001 119.203 120.200 0.006 0.000 2.444 346 E HA 0.112 4.410 4.350 -0.086 0.000 0.191 346 E C 0.220 176.803 176.600 -0.027 0.000 1.041 346 E CA 0.288 56.680 56.400 -0.013 0.000 0.883 346 E CB 0.824 30.511 29.700 -0.021 0.000 1.024 346 E HN 0.590 nan 8.360 nan 0.000 0.470 347 G N 2.179 110.968 108.800 -0.017 0.000 2.395 347 G HA2 -0.288 3.620 3.960 -0.086 0.000 0.300 347 G HA3 -0.288 3.620 3.960 -0.086 0.000 0.300 347 G C 0.712 175.553 174.900 -0.099 0.000 0.998 347 G CA 0.364 45.438 45.100 -0.044 0.000 1.046 347 G HN 0.377 nan 8.290 nan 0.000 0.513 348 I N -0.868 119.630 120.570 -0.121 0.000 2.353 348 I HA -0.161 3.958 4.170 -0.086 0.000 0.248 348 I C 2.687 178.657 176.117 -0.245 0.000 1.119 348 I CA 0.976 62.181 61.300 -0.159 0.000 1.417 348 I CB -0.282 37.639 38.000 -0.131 0.000 1.078 348 I HN 0.280 nan 8.210 nan 0.000 0.421 349 V N 0.889 120.572 119.914 -0.384 0.000 2.295 349 V HA -0.295 3.774 4.120 -0.086 0.000 0.246 349 V C 2.088 177.989 176.094 -0.321 0.000 1.049 349 V CA 1.963 63.960 62.300 -0.505 0.000 1.024 349 V CB -0.675 30.576 31.823 -0.954 0.000 0.648 349 V HN 0.411 nan 8.190 nan 0.000 0.447 350 D N -0.379 119.879 120.400 -0.237 0.000 2.117 350 D HA -0.196 4.393 4.640 -0.086 0.000 0.197 350 D C 2.304 178.525 176.300 -0.132 0.000 0.987 350 D CA 1.282 55.191 54.000 -0.152 0.000 0.829 350 D CB -0.260 40.479 40.800 -0.101 0.000 0.961 350 D HN 0.525 nan 8.370 nan 0.000 0.460 351 Q N 0.406 120.127 119.800 -0.132 0.000 2.061 351 Q HA -0.146 4.143 4.340 -0.086 0.000 0.204 351 Q C 2.267 178.193 176.000 -0.123 0.000 0.984 351 Q CA 1.571 57.305 55.803 -0.115 0.000 0.846 351 Q CB -0.168 28.503 28.738 -0.112 0.000 0.902 351 Q HN 0.235 nan 8.270 nan 0.000 0.421 352 A N 1.142 123.868 122.820 -0.157 0.000 1.902 352 A HA -0.219 4.049 4.320 -0.086 0.000 0.217 352 A C 2.031 179.535 177.584 -0.134 0.000 1.181 352 A CA 1.505 53.444 52.037 -0.163 0.000 0.623 352 A CB -0.534 18.347 19.000 -0.199 0.000 0.818 352 A HN 0.233 nan 8.150 nan 0.000 0.443 353 R N -0.427 119.992 120.500 -0.135 0.000 2.092 353 R HA -0.118 4.171 4.340 -0.086 0.000 0.231 353 R C 1.532 177.794 176.300 -0.063 0.000 1.119 353 R CA 1.490 57.528 56.100 -0.103 0.000 0.970 353 R CB -0.123 30.107 30.300 -0.116 0.000 0.864 353 R HN 0.485 nan 8.270 nan 0.000 0.440 354 E N -0.092 120.070 120.200 -0.064 0.000 2.358 354 E HA -0.144 4.155 4.350 -0.086 0.000 0.195 354 E C 1.466 178.059 176.600 -0.012 0.000 1.010 354 E CA 0.672 57.050 56.400 -0.037 0.000 0.856 354 E CB 0.083 29.754 29.700 -0.048 0.000 0.795 354 E HN 0.263 nan 8.360 nan 0.000 0.504 355 M N 0.098 119.687 119.600 -0.018 0.000 2.465 355 M HA 0.238 4.666 4.480 -0.086 0.000 0.249 355 M C 1.770 178.139 176.300 0.114 0.000 1.130 355 M CA 0.248 55.565 55.300 0.028 0.000 1.067 355 M CB 0.094 32.676 32.600 -0.030 0.000 1.394 355 M HN 0.002 nan 8.290 nan 0.000 0.483 356 A N 0.343 123.203 122.820 0.066 0.000 1.892 356 A HA -0.202 4.066 4.320 -0.086 0.000 0.218 356 A C 1.824 179.527 177.584 0.198 0.000 1.188 356 A CA 2.328 54.438 52.037 0.122 0.000 0.631 356 A CB -0.966 18.062 19.000 0.048 0.000 0.822 356 A HN 0.504 nan 8.150 nan 0.000 0.447 357 D N -1.991 118.492 120.400 0.138 0.000 2.117 357 D HA -0.136 4.452 4.640 -0.086 0.000 0.198 357 D C 1.695 178.078 176.300 0.137 0.000 0.982 357 D CA 1.426 55.494 54.000 0.114 0.000 0.828 357 D CB -0.466 40.381 40.800 0.080 0.000 0.967 357 D HN 0.629 nan 8.370 nan 0.000 0.464 358 Y N 0.051 120.394 120.300 0.071 0.000 2.224 358 Y HA -0.220 4.279 4.550 -0.086 0.000 0.289 358 Y C 2.126 178.089 175.900 0.105 0.000 1.146 358 Y CA 1.129 59.270 58.100 0.068 0.000 1.182 358 Y CB -0.249 38.246 38.460 0.058 0.000 0.983 358 Y HN -0.100 nan 8.280 nan 0.000 0.524 359 F N 0.320 120.356 119.950 0.143 0.000 2.075 359 F HA -0.156 4.320 4.527 -0.085 0.000 0.297 359 F C 2.344 178.141 175.800 -0.004 0.000 1.113 359 F CA 1.620 59.663 58.000 0.071 0.000 1.218 359 F CB -1.011 38.032 39.000 0.070 0.000 0.984 359 F HN 0.035 nan 8.300 nan 0.000 0.472 360 A N 0.509 123.311 122.820 -0.030 0.000 1.883 360 A HA -0.126 4.142 4.320 -0.086 0.000 0.217 360 A C 2.407 179.886 177.584 -0.176 0.000 1.186 360 A CA 2.182 54.137 52.037 -0.137 0.000 0.624 360 A CB -1.645 17.357 19.000 0.002 0.000 0.822 360 A HN 0.545 nan 8.150 nan 0.000 0.444 361 A N -0.499 122.230 122.820 -0.151 0.000 1.929 361 A HA 0.257 4.526 4.320 -0.086 0.000 0.216 361 A C 2.470 179.907 177.584 -0.245 0.000 1.176 361 A CA 1.820 53.747 52.037 -0.183 0.000 0.628 361 A CB -0.886 18.003 19.000 -0.185 0.000 0.816 361 A HN 1.026 nan 8.150 nan 0.000 0.444 362 A N -0.111 122.518 122.820 -0.318 0.000 1.898 362 A HA -0.020 4.249 4.320 -0.086 0.000 0.216 362 A C 2.147 179.594 177.584 -0.228 0.000 1.181 362 A CA 1.410 53.277 52.037 -0.283 0.000 0.620 362 A CB -0.577 18.272 19.000 -0.251 0.000 0.819 362 A HN 0.460 nan 8.150 nan 0.000 0.442 363 L N -0.764 120.279 121.223 -0.299 0.000 2.046 363 L HA -0.197 4.091 4.340 -0.086 0.000 0.208 363 L C 3.032 179.795 176.870 -0.177 0.000 1.077 363 L CA 1.052 55.728 54.840 -0.273 0.000 0.747 363 L CB -0.521 41.300 42.059 -0.397 0.000 0.896 363 L HN 0.441 nan 8.230 nan 0.000 0.432 364 A N -0.067 122.655 122.820 -0.164 0.000 2.070 364 A HA -0.184 4.084 4.320 -0.086 0.000 0.220 364 A C 2.410 179.939 177.584 -0.092 0.000 1.159 364 A CA 1.650 53.620 52.037 -0.111 0.000 0.656 364 A CB -0.558 18.383 19.000 -0.099 0.000 0.800 364 A HN 0.543 nan 8.150 nan 0.000 0.453 365 S N -0.511 115.126 115.700 -0.105 0.000 2.555 365 S HA 0.077 4.496 4.470 -0.086 0.000 0.230 365 S C 1.466 176.028 174.600 -0.063 0.000 0.978 365 S CA 0.843 58.994 58.200 -0.082 0.000 0.934 365 S CB -0.498 62.647 63.200 -0.092 0.000 0.766 365 S HN 0.487 nan 8.310 nan 0.000 0.533 366 L N 0.408 121.590 121.223 -0.068 0.000 2.509 366 L HA 0.220 4.509 4.340 -0.086 0.000 0.222 366 L C 2.631 179.480 176.870 -0.036 0.000 1.123 366 L CA 0.193 55.003 54.840 -0.050 0.000 0.856 366 L CB -0.268 41.756 42.059 -0.058 0.000 0.985 366 L HN 0.260 nan 8.230 nan 0.000 0.456 367 R N -0.085 120.392 120.500 -0.039 0.000 2.285 367 R HA -0.144 4.144 4.340 -0.086 0.000 0.213 367 R C 1.378 177.667 176.300 -0.018 0.000 1.068 367 R CA 0.767 56.850 56.100 -0.027 0.000 1.004 367 R CB -0.293 29.988 30.300 -0.031 0.000 0.873 367 R HN 0.245 nan 8.270 nan 0.000 0.467 368 D N 1.062 121.450 120.400 -0.020 0.000 2.190 368 D HA -0.086 4.503 4.640 -0.086 0.000 0.200 368 D C 0.279 176.576 176.300 -0.004 0.000 0.992 368 D CA 0.891 54.883 54.000 -0.013 0.000 0.854 368 D CB 0.067 40.857 40.800 -0.016 0.000 0.936 368 D HN 0.073 nan 8.370 nan 0.000 0.462 369 L N 1.259 122.482 121.223 -0.000 0.000 2.380 369 L HA 0.176 4.464 4.340 -0.086 0.000 0.273 369 L C -1.084 175.799 176.870 0.021 0.000 1.138 369 L CA -1.385 53.463 54.840 0.014 0.000 0.832 369 L CB 0.787 42.858 42.059 0.020 0.000 1.124 369 L HN -0.069 nan 8.230 nan 0.000 0.454 370 P HA -0.135 nan 4.420 nan 0.000 0.219 370 P C 1.236 178.557 177.300 0.035 0.000 1.146 370 P CA 1.161 64.273 63.100 0.019 0.000 0.808 370 P CB 0.215 31.922 31.700 0.013 0.000 0.779 371 G N -0.358 108.490 108.800 0.079 0.000 2.712 371 G HA2 0.048 3.956 3.960 -0.086 0.000 0.212 371 G HA3 0.048 3.956 3.960 -0.086 0.000 0.212 371 G C 0.437 175.428 174.900 0.150 0.000 1.142 371 G CA 0.058 45.258 45.100 0.165 0.000 0.789 371 G HN 0.199 nan 8.290 nan 0.000 0.535 372 V N 1.214 121.172 119.914 0.073 0.000 2.364 372 V HA 0.518 4.587 4.120 -0.086 0.000 0.272 372 V C 1.106 177.216 176.094 0.027 0.000 1.036 372 V CA -0.001 62.324 62.300 0.042 0.000 0.880 372 V CB 1.046 32.876 31.823 0.011 0.000 0.991 372 V HN 0.255 nan 8.190 nan 0.000 0.460 373 A N 4.190 127.026 122.820 0.027 0.000 1.903 373 A HA 0.212 4.481 4.320 -0.086 0.000 0.213 373 A C 0.816 178.402 177.584 0.003 0.000 1.185 373 A CA 0.733 52.779 52.037 0.015 0.000 0.628 373 A CB 0.187 19.199 19.000 0.020 0.000 0.830 373 A HN 0.742 nan 8.150 nan 0.000 0.446 374 E N -1.302 118.897 120.200 -0.001 0.000 2.390 374 E HA 0.423 4.722 4.350 -0.086 0.000 0.280 374 E C -1.666 174.923 176.600 -0.019 0.000 0.992 374 E CA -0.198 56.196 56.400 -0.010 0.000 0.790 374 E CB 1.810 31.506 29.700 -0.006 0.000 1.248 374 E HN 0.257 nan 8.360 nan 0.000 0.447 375 T N 0.554 115.091 114.554 -0.029 0.000 2.886 375 T HA 0.763 5.061 4.350 -0.086 0.000 0.292 375 T C -0.519 174.159 174.700 -0.036 0.000 1.012 375 T CA -0.910 61.163 62.100 -0.045 0.000 0.982 375 T CB 1.397 70.218 68.868 -0.079 0.000 1.018 375 T HN 0.592 nan 8.240 nan 0.000 0.451 376 R N 0.689 121.174 120.500 -0.024 0.000 2.855 376 R HA 0.889 5.178 4.340 -0.086 0.000 0.266 376 R C -1.360 174.955 176.300 0.025 0.000 1.034 376 R CA -0.979 55.122 56.100 0.002 0.000 0.944 376 R CB 1.734 32.047 30.300 0.023 0.000 1.219 376 R HN 0.990 nan 8.270 nan 0.000 0.474 377 S N -0.472 115.269 115.700 0.069 0.000 2.586 377 S HA 0.489 4.907 4.470 -0.086 0.000 0.277 377 S C -1.577 173.123 174.600 0.168 0.000 1.131 377 S CA -0.778 57.516 58.200 0.157 0.000 0.848 377 S CB 1.811 65.117 63.200 0.176 0.000 1.091 377 S HN 0.737 nan 8.310 nan 0.000 0.453 378 V N 1.807 121.841 119.914 0.200 0.000 2.808 378 V HA 0.784 4.852 4.120 -0.086 0.000 0.308 378 V C 1.036 177.205 176.094 0.124 0.000 1.099 378 V CA 1.059 63.450 62.300 0.152 0.000 0.920 378 V CB 0.995 32.927 31.823 0.182 0.000 1.014 378 V HN 2.565 nan 8.190 nan 0.000 0.425 379 G N 5.286 114.120 108.800 0.058 0.000 2.651 379 G HA2 -0.287 3.622 3.960 -0.086 0.000 0.315 379 G HA3 -0.287 3.622 3.960 -0.086 0.000 0.315 379 G C 0.248 175.105 174.900 -0.072 0.000 1.258 379 G CA 0.742 45.831 45.100 -0.017 0.000 1.002 379 G HN 1.328 nan 8.290 nan 0.000 0.551 380 L N 0.286 121.371 121.223 -0.229 0.000 3.141 380 L HA 0.569 4.858 4.340 -0.086 0.000 0.263 380 L C 0.184 176.821 176.870 -0.389 0.000 1.312 380 L CA -0.331 54.117 54.840 -0.654 0.000 1.012 380 L CB 1.036 42.740 42.059 -0.591 0.000 1.408 380 L HN 0.398 nan 8.230 nan 0.000 0.559 381 V N -0.069 119.847 119.914 0.004 0.000 2.487 381 V HA 0.919 4.987 4.120 -0.086 0.000 0.298 381 V C -0.030 176.331 176.094 0.444 0.000 1.028 381 V CA -0.080 62.360 62.300 0.234 0.000 0.860 381 V CB 1.674 33.627 31.823 0.217 0.000 0.991 381 V HN 0.280 nan 8.190 nan 0.000 0.427 382 G N 3.702 112.809 108.800 0.513 0.000 2.733 382 G HA2 0.694 4.603 3.960 -0.086 0.000 0.288 382 G HA3 0.694 4.603 3.960 -0.086 0.000 0.288 382 G C -1.491 173.520 174.900 0.184 0.000 1.373 382 G CA -0.254 45.057 45.100 0.352 0.000 0.895 382 G HN 1.287 nan 8.290 nan 0.000 0.479 383 C N 0.078 119.415 119.300 0.060 0.000 2.931 383 C HA 0.668 5.077 4.460 -0.086 0.000 0.370 383 C C -1.284 173.698 174.990 -0.014 0.000 1.071 383 C CA -0.384 58.659 59.018 0.041 0.000 1.266 383 C CB 0.590 28.367 27.740 0.062 0.000 1.691 383 C HN 0.690 nan 8.230 nan 0.000 0.511 384 V N 6.072 125.973 119.914 -0.021 0.000 2.378 384 V HA 0.454 4.523 4.120 -0.086 0.000 0.288 384 V C -0.102 175.977 176.094 -0.025 0.000 1.016 384 V CA -0.147 62.132 62.300 -0.036 0.000 0.840 384 V CB 1.406 33.197 31.823 -0.054 0.000 0.994 384 V HN 0.893 nan 8.190 nan 0.000 0.431 385 Q N 3.636 123.429 119.800 -0.013 0.000 2.296 385 Q HA 0.444 4.733 4.340 -0.086 0.000 0.257 385 Q C -1.103 174.907 176.000 0.017 0.000 0.942 385 Q CA -0.253 55.551 55.803 0.001 0.000 0.939 385 Q CB 1.108 29.850 28.738 0.007 0.000 1.198 385 Q HN 0.822 nan 8.270 nan 0.000 0.429 386 C N 5.582 124.901 119.300 0.032 0.000 2.319 386 C HA 0.632 5.041 4.460 -0.086 0.000 0.323 386 C C -0.570 174.541 174.990 0.202 0.000 1.277 386 C CA -0.793 58.291 59.018 0.109 0.000 1.517 386 C CB -0.230 27.513 27.740 0.006 0.000 2.206 386 C HN 0.787 nan 8.230 nan 0.000 0.486 387 L N 3.199 124.537 121.223 0.193 0.000 2.370 387 L HA 0.459 4.747 4.340 -0.086 0.000 0.266 387 L C 0.569 177.411 176.870 -0.046 0.000 1.002 387 L CA -0.568 54.329 54.840 0.094 0.000 0.818 387 L CB 1.733 43.810 42.059 0.031 0.000 1.325 387 L HN 0.639 nan 8.230 nan 0.000 0.418 388 L N -0.281 120.822 121.223 -0.201 0.000 2.209 388 L HA 0.072 4.361 4.340 -0.086 0.000 0.207 388 L C 0.599 177.372 176.870 -0.162 0.000 1.094 388 L CA 0.493 55.132 54.840 -0.334 0.000 0.790 388 L CB -0.124 41.706 42.059 -0.381 0.000 0.932 388 L HN 0.744 nan 8.230 nan 0.000 0.447 396 T N -0.608 113.948 114.554 0.004 0.000 2.771 396 T HA 0.630 4.929 4.350 -0.086 0.000 0.290 396 T C 1.895 176.600 174.700 0.009 0.000 1.005 396 T CA 0.479 62.579 62.100 -0.000 0.000 0.944 396 T CB 1.612 70.477 68.868 -0.006 0.000 1.147 396 T HN 1.187 nan 8.240 nan 0.000 0.534 397 A N -0.129 122.696 122.820 0.008 0.000 1.968 397 A HA 0.041 4.309 4.320 -0.086 0.000 0.217 397 A C 2.184 179.786 177.584 0.030 0.000 1.169 397 A CA 1.274 53.321 52.037 0.015 0.000 0.638 397 A CB -1.041 17.966 19.000 0.011 0.000 0.812 397 A HN 0.902 nan 8.150 nan 0.000 0.446 398 E N 0.644 120.860 120.200 0.026 0.000 2.110 398 E HA -0.159 4.139 4.350 -0.086 0.000 0.193 398 E C 1.384 178.021 176.600 0.060 0.000 0.988 398 E CA 1.468 57.890 56.400 0.037 0.000 0.804 398 E CB -0.136 29.568 29.700 0.007 0.000 0.745 398 E HN 0.551 nan 8.360 nan 0.000 0.458 399 D N 0.005 120.440 120.400 0.058 0.000 2.149 399 D HA -0.137 4.452 4.640 -0.086 0.000 0.201 399 D C 1.751 178.129 176.300 0.129 0.000 0.972 399 D CA 0.798 54.873 54.000 0.125 0.000 0.835 399 D CB -0.105 40.746 40.800 0.086 0.000 0.966 399 D HN 0.125 nan 8.370 nan 0.000 0.476 400 K N 1.029 121.469 120.400 0.067 0.000 2.026 400 K HA -0.099 4.169 4.320 -0.086 0.000 0.208 400 K C 2.005 178.624 176.600 0.033 0.000 1.048 400 K CA 1.295 57.603 56.287 0.036 0.000 0.929 400 K CB -0.001 32.513 32.500 0.022 0.000 0.713 400 K HN -0.012 nan 8.250 nan 0.000 0.439 401 A N 0.768 123.624 122.820 0.060 0.000 1.930 401 A HA -0.126 4.142 4.320 -0.086 0.000 0.217 401 A C 1.999 179.638 177.584 0.091 0.000 1.175 401 A CA 1.161 53.240 52.037 0.070 0.000 0.627 401 A CB -0.763 18.292 19.000 0.091 0.000 0.815 401 A HN 0.568 nan 8.150 nan 0.000 0.443 402 F N 0.970 120.868 119.950 -0.087 0.000 2.102 402 F HA -0.171 4.305 4.527 -0.085 0.000 0.298 402 F C 2.396 178.115 175.800 -0.134 0.000 1.105 402 F CA 2.132 60.001 58.000 -0.218 0.000 1.239 402 F CB -0.289 38.510 39.000 -0.335 0.000 0.991 402 F HN 0.193 nan 8.300 nan 0.000 0.474 403 T N 1.531 115.917 114.554 -0.281 0.000 2.777 403 T HA -0.149 4.150 4.350 -0.086 0.000 0.266 403 T C 2.025 176.596 174.700 -0.214 0.000 1.040 403 T CA 1.498 63.397 62.100 -0.334 0.000 1.141 403 T CB -0.459 68.313 68.868 -0.160 0.000 0.868 403 T HN 0.242 nan 8.240 nan 0.000 0.444 404 L N 0.487 121.641 121.223 -0.116 0.000 2.079 404 L HA -0.137 4.151 4.340 -0.086 0.000 0.210 404 L C 2.620 179.445 176.870 -0.076 0.000 1.081 404 L CA 1.454 56.248 54.840 -0.078 0.000 0.752 404 L CB -0.324 41.713 42.059 -0.037 0.000 0.896 404 L HN 0.212 nan 8.230 nan 0.000 0.433 405 K N -0.277 120.080 120.400 -0.072 0.000 2.148 405 K HA -0.102 4.167 4.320 -0.086 0.000 0.204 405 K C 2.029 178.579 176.600 -0.083 0.000 1.050 405 K CA 1.096 57.363 56.287 -0.033 0.000 0.942 405 K CB -0.075 32.463 32.500 0.063 0.000 0.724 405 K HN 0.289 nan 8.250 nan 0.000 0.446 406 I N 1.309 121.755 120.570 -0.207 0.000 2.202 406 I HA -0.284 3.835 4.170 -0.086 0.000 0.242 406 I C 2.306 178.357 176.117 -0.109 0.000 1.091 406 I CA 1.462 62.639 61.300 -0.206 0.000 1.368 406 I CB -0.373 37.411 38.000 -0.360 0.000 1.058 406 I HN 0.192 nan 8.210 nan 0.000 0.410 407 D N 1.040 121.376 120.400 -0.107 0.000 2.133 407 D HA -0.310 4.279 4.640 -0.086 0.000 0.195 407 D C 2.062 178.360 176.300 -0.003 0.000 0.997 407 D CA 1.827 55.793 54.000 -0.057 0.000 0.840 407 D CB -0.077 40.678 40.800 -0.074 0.000 0.947 407 D HN 0.357 nan 8.370 nan 0.000 0.452 408 E N -0.941 119.252 120.200 -0.012 0.000 2.077 408 E HA -0.236 4.063 4.350 -0.086 0.000 0.193 408 E C 2.136 178.795 176.600 0.098 0.000 0.989 408 E CA 0.729 57.148 56.400 0.032 0.000 0.800 408 E CB -0.036 29.666 29.700 0.003 0.000 0.746 408 E HN 0.023 nan 8.360 nan 0.000 0.452 409 R N 0.291 120.819 120.500 0.047 0.000 2.115 409 R HA -0.053 4.236 4.340 -0.086 0.000 0.230 409 R C 2.157 178.484 176.300 0.044 0.000 1.111 409 R CA 1.375 57.501 56.100 0.044 0.000 0.976 409 R CB -1.054 29.255 30.300 0.016 0.000 0.870 409 R HN 0.277 nan 8.270 nan 0.000 0.445 410 C N -0.214 119.110 119.300 0.040 0.000 2.432 410 C HA -0.062 4.347 4.460 -0.086 0.000 0.277 410 C C 2.403 177.430 174.990 0.062 0.000 1.249 410 C CA 0.847 59.885 59.018 0.034 0.000 1.725 410 C CB -1.274 26.478 27.740 0.021 0.000 2.028 410 C HN 0.578 nan 8.230 nan 0.000 0.477 411 F N 1.936 121.864 119.950 -0.038 0.000 2.126 411 F HA -0.185 4.290 4.527 -0.086 0.000 0.299 411 F C 2.308 178.091 175.800 -0.028 0.000 1.096 411 F CA 2.086 60.065 58.000 -0.035 0.000 1.255 411 F CB -0.454 38.523 39.000 -0.038 0.000 0.997 411 F HN 0.336 nan 8.300 nan 0.000 0.479 412 E N 0.144 120.370 120.200 0.042 0.000 2.150 412 E HA -0.165 4.134 4.350 -0.086 0.000 0.193 412 E C 2.004 178.543 176.600 -0.102 0.000 0.985 412 E CA 1.301 57.674 56.400 -0.045 0.000 0.814 412 E CB -0.243 29.486 29.700 0.048 0.000 0.752 412 E HN 0.461 nan 8.360 nan 0.000 0.466 413 L N -0.688 120.493 121.223 -0.069 0.000 2.591 413 L HA 0.187 4.476 4.340 -0.086 0.000 0.228 413 L C 1.047 177.863 176.870 -0.090 0.000 1.133 413 L CA 0.292 55.093 54.840 -0.065 0.000 0.880 413 L CB 0.366 42.407 42.059 -0.030 0.000 1.033 413 L HN 0.258 nan 8.230 nan 0.000 0.450 414 G N 0.991 109.701 108.800 -0.151 0.000 2.151 414 G HA2 -0.178 3.730 3.960 -0.086 0.000 0.156 414 G HA3 -0.178 3.730 3.960 -0.086 0.000 0.156 414 G C -0.719 174.125 174.900 -0.094 0.000 1.017 414 G CA -0.172 44.832 45.100 -0.160 0.000 0.686 414 G HN 0.121 nan 8.290 nan 0.000 0.503 415 L N 0.479 121.661 121.223 -0.069 0.000 2.470 415 L HA 0.803 5.091 4.340 -0.086 0.000 0.268 415 L C -0.406 176.492 176.870 0.046 0.000 0.964 415 L CA -1.136 53.699 54.840 -0.009 0.000 0.839 415 L CB 1.430 43.490 42.059 0.002 0.000 1.276 415 L HN 0.111 nan 8.230 nan 0.000 0.403 416 I N 5.900 126.503 120.570 0.055 0.000 2.352 416 I HA 0.438 4.557 4.170 -0.086 0.000 0.290 416 I C 0.046 176.172 176.117 0.014 0.000 1.036 416 I CA -0.573 60.777 61.300 0.083 0.000 1.336 416 I CB 1.262 39.306 38.000 0.074 0.000 1.407 416 I HN 0.537 nan 8.210 nan 0.000 0.497 417 V N 3.556 123.470 119.914 -0.000 0.000 2.881 417 V HA 0.598 4.666 4.120 -0.086 0.000 0.316 417 V C -0.176 175.868 176.094 -0.084 0.000 1.070 417 V CA -1.140 61.133 62.300 -0.045 0.000 0.976 417 V CB 1.784 33.584 31.823 -0.039 0.000 1.038 417 V HN 0.781 nan 8.190 nan 0.000 0.446 418 R N 3.405 123.827 120.500 -0.130 0.000 2.202 418 R HA 0.515 4.804 4.340 -0.086 0.000 0.334 418 R C -2.614 173.618 176.300 -0.113 0.000 1.036 418 R CA -1.776 54.225 56.100 -0.164 0.000 0.878 418 R CB 1.249 31.372 30.300 -0.295 0.000 1.067 418 R HN 0.690 nan 8.270 nan 0.000 0.457 419 P HA 0.133 nan 4.420 nan 0.000 0.287 419 P C -1.207 176.063 177.300 -0.051 0.000 1.307 419 P CA -0.403 62.654 63.100 -0.071 0.000 0.777 419 P CB 1.021 32.678 31.700 -0.072 0.000 0.883 420 L N 4.185 125.389 121.223 -0.032 0.000 2.445 420 L HA 0.434 4.722 4.340 -0.086 0.000 0.252 420 L C 1.287 178.155 176.870 -0.002 0.000 1.105 420 L CA 0.425 55.262 54.840 -0.006 0.000 0.943 420 L CB 0.265 42.338 42.059 0.022 0.000 1.277 420 L HN 0.762 nan 8.230 nan 0.000 0.465 421 G N 2.395 111.191 108.800 -0.006 0.000 2.620 421 G HA2 -0.401 3.508 3.960 -0.086 0.000 0.315 421 G HA3 -0.401 3.508 3.960 -0.086 0.000 0.315 421 G C 0.589 175.487 174.900 -0.004 0.000 1.179 421 G CA 0.596 45.696 45.100 -0.001 0.000 0.971 421 G HN 0.644 nan 8.290 nan 0.000 0.544 422 D N 1.428 121.831 120.400 0.006 0.000 2.342 422 D HA 0.331 4.919 4.640 -0.086 0.000 0.221 422 D C 0.803 177.099 176.300 -0.008 0.000 1.101 422 D CA 0.155 54.161 54.000 0.010 0.000 0.837 422 D CB -0.230 40.591 40.800 0.036 0.000 0.938 422 D HN 0.573 nan 8.370 nan 0.000 0.508 423 L N 0.058 121.272 121.223 -0.015 0.000 2.346 423 L HA 0.446 4.734 4.340 -0.086 0.000 0.276 423 L C -0.559 176.290 176.870 -0.035 0.000 1.006 423 L CA -1.009 53.821 54.840 -0.016 0.000 0.817 423 L CB 2.437 44.501 42.059 0.009 0.000 1.272 423 L HN -0.149 nan 8.230 nan 0.000 0.421 424 C N 2.882 122.156 119.300 -0.043 0.000 2.265 424 C HA 0.572 4.981 4.460 -0.086 0.000 0.332 424 C C 0.435 175.413 174.990 -0.021 0.000 1.248 424 C CA -0.689 58.300 59.018 -0.048 0.000 1.727 424 C CB 0.570 28.270 27.740 -0.065 0.000 2.348 424 C HN 0.479 nan 8.230 nan 0.000 0.519 425 V N 6.337 126.234 119.914 -0.027 0.000 2.435 425 V HA 0.590 4.659 4.120 -0.086 0.000 0.290 425 V C 0.065 176.144 176.094 -0.024 0.000 1.030 425 V CA -0.252 62.049 62.300 0.002 0.000 0.881 425 V CB 1.412 33.237 31.823 0.003 0.000 0.983 425 V HN 0.748 nan 8.190 nan 0.000 0.445 426 I N 2.632 123.244 120.570 0.070 0.000 2.647 426 I HA 0.794 4.913 4.170 -0.086 0.000 0.295 426 I C -0.326 175.902 176.117 0.185 0.000 1.078 426 I CA -0.661 60.697 61.300 0.097 0.000 1.048 426 I CB 2.102 40.198 38.000 0.161 0.000 1.239 426 I HN 0.655 nan 8.210 nan 0.000 0.421 427 S N 4.042 119.790 115.700 0.080 0.000 2.564 427 S HA 0.478 4.897 4.470 -0.086 0.000 0.141 427 S C -2.918 171.674 174.600 -0.014 0.000 1.474 427 S CA -0.805 57.447 58.200 0.087 0.000 1.236 427 S CB 0.697 64.068 63.200 0.285 0.000 1.481 427 S HN 0.616 nan 8.310 nan 0.000 0.397 428 P HA 0.438 nan 4.420 nan 0.000 0.274 428 P C -2.845 174.381 177.300 -0.123 0.000 1.256 428 P CA -1.565 61.481 63.100 -0.089 0.000 0.795 428 P CB -0.758 30.896 31.700 -0.078 0.000 1.038 429 P HA 0.054 nan 4.420 nan 0.000 0.265 429 P C 1.055 178.265 177.300 -0.150 0.000 1.187 429 P CA 0.419 63.426 63.100 -0.154 0.000 0.766 429 P CB 0.099 31.684 31.700 -0.193 0.000 0.820 430 L N 2.479 123.616 121.223 -0.144 0.000 2.362 430 L HA -0.131 4.157 4.340 -0.086 0.000 0.219 430 L C 1.637 178.422 176.870 -0.141 0.000 1.134 430 L CA 1.111 55.858 54.840 -0.155 0.000 0.807 430 L CB -0.773 41.191 42.059 -0.158 0.000 0.927 430 L HN 0.453 nan 8.230 nan 0.000 0.447 431 I N -2.831 117.665 120.570 -0.124 0.000 3.684 431 I HA 0.096 4.214 4.170 -0.086 0.000 0.304 431 I C 1.026 177.085 176.117 -0.096 0.000 1.278 431 I CA 0.000 61.239 61.300 -0.102 0.000 1.272 431 I CB -0.514 37.435 38.000 -0.085 0.000 1.029 431 I HN -0.030 nan 8.210 nan 0.000 0.458 432 I N 2.631 123.135 120.570 -0.109 0.000 2.752 432 I HA -0.023 4.096 4.170 -0.086 0.000 0.289 432 I C 1.046 177.121 176.117 -0.071 0.000 1.197 432 I CA 0.254 61.498 61.300 -0.093 0.000 1.432 432 I CB 0.512 38.457 38.000 -0.091 0.000 1.359 432 I HN 0.557 nan 8.210 nan 0.000 0.571 433 S N 6.629 122.296 115.700 -0.056 0.000 2.645 433 S HA 0.324 4.742 4.470 -0.086 0.000 0.266 433 S C 1.139 175.697 174.600 -0.070 0.000 1.258 433 S CA -0.543 57.617 58.200 -0.066 0.000 0.990 433 S CB 1.471 64.644 63.200 -0.045 0.000 0.967 433 S HN 0.761 nan 8.310 nan 0.000 0.556 434 R N 0.532 120.926 120.500 -0.176 0.000 2.096 434 R HA -0.114 4.174 4.340 -0.086 0.000 0.240 434 R C 2.611 178.903 176.300 -0.014 0.000 1.139 434 R CA 1.730 57.648 56.100 -0.302 0.000 0.952 434 R CB -1.082 28.843 30.300 -0.624 0.000 0.854 434 R HN 0.838 nan 8.270 nan 0.000 0.436 435 A N 0.624 123.438 122.820 -0.010 0.000 1.933 435 A HA -0.220 4.048 4.320 -0.086 0.000 0.218 435 A C 1.997 179.626 177.584 0.074 0.000 1.175 435 A CA 1.339 53.405 52.037 0.048 0.000 0.628 435 A CB -0.357 18.662 19.000 0.032 0.000 0.814 435 A HN 0.364 nan 8.150 nan 0.000 0.444 436 Q N -0.723 119.113 119.800 0.060 0.000 2.172 436 Q HA 0.011 4.300 4.340 -0.086 0.000 0.200 436 Q C 1.969 178.016 176.000 0.079 0.000 0.964 436 Q CA 1.094 56.936 55.803 0.064 0.000 0.855 436 Q CB -0.225 28.521 28.738 0.015 0.000 0.918 436 Q HN 0.726 nan 8.270 nan 0.000 0.444 437 I N 1.171 121.812 120.570 0.119 0.000 2.179 437 I HA -0.294 3.825 4.170 -0.086 0.000 0.242 437 I C 1.495 177.704 176.117 0.153 0.000 1.088 437 I CA 1.125 62.535 61.300 0.185 0.000 1.357 437 I CB -0.179 38.011 38.000 0.317 0.000 1.051 437 I HN 0.186 nan 8.210 nan 0.000 0.409 438 D N 0.538 121.038 120.400 0.168 0.000 2.144 438 D HA -0.164 4.424 4.640 -0.086 0.000 0.200 438 D C 2.047 178.389 176.300 0.069 0.000 0.978 438 D CA 1.078 55.145 54.000 0.111 0.000 0.833 438 D CB -0.234 40.646 40.800 0.133 0.000 0.961 438 D HN 0.411 nan 8.370 nan 0.000 0.470 439 E N 0.408 120.652 120.200 0.074 0.000 2.058 439 E HA -0.184 4.114 4.350 -0.086 0.000 0.194 439 E C 2.095 178.724 176.600 0.048 0.000 0.997 439 E CA 0.792 57.228 56.400 0.060 0.000 0.801 439 E CB -0.140 29.607 29.700 0.078 0.000 0.746 439 E HN 0.211 nan 8.360 nan 0.000 0.450 440 M N 0.552 120.185 119.600 0.055 0.000 2.080 440 M HA -0.191 4.238 4.480 -0.086 0.000 0.260 440 M C 2.162 178.476 176.300 0.024 0.000 1.068 440 M CA 1.465 56.791 55.300 0.042 0.000 1.109 440 M CB 0.043 32.678 32.600 0.058 0.000 1.342 440 M HN 0.001 nan 8.290 nan 0.000 0.405 441 V N 0.765 120.692 119.914 0.021 0.000 2.343 441 V HA -0.227 3.841 4.120 -0.086 0.000 0.247 441 V C 2.671 178.759 176.094 -0.009 0.000 1.051 441 V CA 1.866 64.160 62.300 -0.009 0.000 1.036 441 V CB -1.455 30.352 31.823 -0.028 0.000 0.654 441 V HN 0.667 nan 8.190 nan 0.000 0.451 442 A N -0.241 122.581 122.820 0.004 0.000 1.972 442 A HA -0.156 4.113 4.320 -0.086 0.000 0.219 442 A C 2.172 179.756 177.584 0.000 0.000 1.169 442 A CA 1.754 53.792 52.037 0.003 0.000 0.635 442 A CB -0.511 18.496 19.000 0.011 0.000 0.810 442 A HN 0.525 nan 8.150 nan 0.000 0.446 443 I N -0.868 119.704 120.570 0.002 0.000 2.202 443 I HA -0.286 3.833 4.170 -0.086 0.000 0.242 443 I C 2.731 178.842 176.117 -0.009 0.000 1.091 443 I CA 1.411 62.709 61.300 -0.003 0.000 1.368 443 I CB -0.311 37.689 38.000 -0.001 0.000 1.058 443 I HN 0.335 nan 8.210 nan 0.000 0.410 444 M N -0.206 119.386 119.600 -0.013 0.000 2.080 444 M HA -0.252 4.177 4.480 -0.086 0.000 0.260 444 M C 2.544 178.829 176.300 -0.026 0.000 1.068 444 M CA 1.767 57.052 55.300 -0.025 0.000 1.109 444 M CB -0.568 32.013 32.600 -0.033 0.000 1.342 444 M HN 0.143 nan 8.290 nan 0.000 0.405 445 R N 0.342 120.830 120.500 -0.020 0.000 2.083 445 R HA -0.223 4.065 4.340 -0.086 0.000 0.237 445 R C 2.239 178.535 176.300 -0.006 0.000 1.137 445 R CA 1.974 58.066 56.100 -0.015 0.000 0.951 445 R CB -0.293 29.999 30.300 -0.014 0.000 0.851 445 R HN 0.458 nan 8.270 nan 0.000 0.434 446 Q N -0.497 119.300 119.800 -0.005 0.000 2.084 446 Q HA -0.151 4.138 4.340 -0.086 0.000 0.202 446 Q C 1.895 177.896 176.000 0.002 0.000 0.978 446 Q CA 1.671 57.475 55.803 0.001 0.000 0.844 446 Q CB -0.073 28.665 28.738 0.000 0.000 0.898 446 Q HN 0.473 nan 8.270 nan 0.000 0.426 447 A N 0.546 123.362 122.820 -0.007 0.000 1.898 447 A HA -0.142 4.127 4.320 -0.086 0.000 0.216 447 A C 1.949 179.519 177.584 -0.022 0.000 1.181 447 A CA 1.143 53.172 52.037 -0.013 0.000 0.620 447 A CB -0.553 18.433 19.000 -0.025 0.000 0.819 447 A HN 0.435 nan 8.150 nan 0.000 0.442 448 I N 0.420 120.972 120.570 -0.030 0.000 2.202 448 I HA -0.241 3.878 4.170 -0.086 0.000 0.242 448 I C 2.876 179.018 176.117 0.040 0.000 1.091 448 I CA 1.819 63.104 61.300 -0.026 0.000 1.368 448 I CB -0.672 37.312 38.000 -0.026 0.000 1.058 448 I HN 0.522 nan 8.210 nan 0.000 0.410 449 T N -1.327 113.248 114.554 0.035 0.000 2.684 449 T HA -0.206 4.093 4.350 -0.086 0.000 0.267 449 T C 1.676 176.417 174.700 0.068 0.000 1.036 449 T CA 1.489 63.619 62.100 0.050 0.000 1.148 449 T CB -0.551 68.335 68.868 0.030 0.000 0.863 449 T HN 0.406 nan 8.240 nan 0.000 0.436 450 E N 0.641 120.875 120.200 0.057 0.000 2.047 450 E HA -0.028 4.271 4.350 -0.086 0.000 0.191 450 E C 2.490 179.154 176.600 0.106 0.000 0.987 450 E CA 0.994 57.433 56.400 0.064 0.000 0.799 450 E CB -0.257 29.469 29.700 0.044 0.000 0.752 450 E HN 0.322 nan 8.360 nan 0.000 0.449 451 V N 1.076 121.066 119.914 0.126 0.000 2.358 451 V HA -0.241 3.828 4.120 -0.086 0.000 0.246 451 V C 2.239 178.575 176.094 0.403 0.000 1.047 451 V CA 1.833 64.271 62.300 0.230 0.000 1.035 451 V CB -0.417 31.477 31.823 0.118 0.000 0.658 451 V HN 0.199 nan 8.190 nan 0.000 0.452 452 S N 0.440 116.349 115.700 0.349 0.000 2.383 452 S HA -0.207 4.212 4.470 -0.086 0.000 0.229 452 S C 2.198 176.914 174.600 0.194 0.000 1.030 452 S CA 1.445 59.837 58.200 0.321 0.000 1.002 452 S CB -0.508 62.831 63.200 0.233 0.000 0.829 452 S HN 0.665 nan 8.310 nan 0.000 0.467 453 A N 1.361 124.269 122.820 0.146 0.000 1.933 453 A HA 0.176 4.445 4.320 -0.086 0.000 0.218 453 A C 2.263 179.893 177.584 0.078 0.000 1.175 453 A CA 1.520 53.610 52.037 0.088 0.000 0.628 453 A CB -0.850 18.188 19.000 0.063 0.000 0.814 453 A HN 0.525 nan 8.150 nan 0.000 0.444 454 A N -1.607 121.278 122.820 0.109 0.000 2.168 454 A HA 0.018 4.287 4.320 -0.086 0.000 0.215 454 A C 1.427 178.952 177.584 -0.098 0.000 1.152 454 A CA 1.290 53.339 52.037 0.021 0.000 0.716 454 A CB -0.584 18.433 19.000 0.028 0.000 0.794 454 A HN 0.643 nan 8.150 nan 0.000 0.465 455 H N -1.635 117.451 119.070 0.028 0.000 2.528 455 H HA 0.387 4.892 4.556 -0.085 0.000 0.282 455 H C 1.340 176.627 175.328 -0.068 0.000 1.097 455 H CA 0.243 56.269 56.048 -0.037 0.000 1.121 455 H CB 0.345 30.038 29.762 -0.115 0.000 1.590 455 H HN 0.478 nan 8.280 nan 0.000 0.553 456 G N 0.954 109.778 108.800 0.041 0.000 2.176 456 G HA2 -0.295 3.613 3.960 -0.086 0.000 0.252 456 G HA3 -0.295 3.613 3.960 -0.086 0.000 0.252 456 G C -0.061 174.840 174.900 0.000 0.000 1.024 456 G CA -0.050 45.056 45.100 0.009 0.000 0.755 456 G HN 0.323 nan 8.290 nan 0.000 0.507 457 L N 0.573 121.802 121.223 0.010 0.000 2.290 457 L HA 0.671 4.960 4.340 -0.086 0.000 0.284 457 L C 0.853 177.728 176.870 0.009 0.000 1.078 457 L CA 0.229 55.065 54.840 -0.007 0.000 0.815 457 L CB 1.644 43.691 42.059 -0.020 0.000 1.162 457 L HN 0.297 nan 8.230 nan 0.000 0.435 458 T N 0.000 114.554 114.554 -0.000 0.000 3.816 458 T HA 0.000 4.299 4.350 -0.086 0.000 0.228 458 T CA 0.000 62.102 62.100 0.003 0.000 1.349 458 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 458 T HN 0.000 nan 8.240 nan 0.000 0.658