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 1o9i_1_F DATA FIRST_RESID 1 DATA SEQUENCE MFKHTRKLQY NAKPDRSDPI MARRLQESLG GQWGETTGMM SFLSQGWAST DATA SEQUENCE GAEKYKDLLL DTGTEEMAHV EMISTMIGYL LEDAPFGPED LKRDPSLATT DATA SEQUENCE MAGMDPEHSL VHGLNASLNN PNGAAWNAGY VTSSGNLVAD MRFNVVRESE DATA SEQUENCE ARLQVSRLYS MTEDEGVRDM LKFLLARETQ HQLQFMKAQE ELEEKYGIIV DATA SEQUENCE PGDMKEIEHS EFSHVLMNFS DGDGSKAFEG QVAKDGEKFT YQENPEAMGG DATA SEQUENCE IPHIKPGDPR LHNHQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.130 176.300 -0.283 0.000 1.140 1 M CA 0.000 55.228 55.300 -0.120 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 F N 1.783 121.786 119.950 0.088 0.000 2.556 2 F HA 0.747 5.288 4.527 0.023 0.000 0.327 2 F C -0.191 175.659 175.800 0.083 0.000 1.059 2 F CA -0.649 57.408 58.000 0.095 0.000 0.953 2 F CB 1.638 40.704 39.000 0.110 0.000 1.227 2 F HN 0.248 nan 8.300 nan 0.000 0.478 3 K N 0.396 120.964 120.400 0.281 0.000 2.443 3 K HA 0.356 4.688 4.320 0.022 0.000 0.251 3 K C -1.540 175.205 176.600 0.240 0.000 0.972 3 K CA -0.712 55.700 56.287 0.208 0.000 0.833 3 K CB 2.405 34.980 32.500 0.126 0.000 1.317 3 K HN 0.769 nan 8.250 nan 0.000 0.441 4 H N 0.102 119.227 119.070 0.091 0.000 2.637 4 H HA 0.384 4.952 4.556 0.020 0.000 0.363 4 H C -1.328 174.031 175.328 0.053 0.000 1.131 4 H CA -0.181 55.909 56.048 0.070 0.000 1.183 4 H CB 2.300 32.093 29.762 0.051 0.000 1.637 4 H HN 0.537 nan 8.280 nan 0.000 0.531 5 T N 3.174 117.386 114.554 -0.570 0.000 2.856 5 T HA 0.250 4.613 4.350 0.022 0.000 0.283 5 T C 1.081 175.334 174.700 -0.745 0.000 1.008 5 T CA -0.735 61.089 62.100 -0.459 0.000 0.997 5 T CB 0.995 69.743 68.868 -0.200 0.000 0.992 5 T HN 0.644 nan 8.240 nan 0.000 0.454 6 R N 2.235 122.546 120.500 -0.314 0.000 2.189 6 R HA 0.073 4.426 4.340 0.022 0.000 0.223 6 R C 0.377 176.632 176.300 -0.076 0.000 1.092 6 R CA 0.703 56.742 56.100 -0.102 0.000 0.989 6 R CB -0.172 30.135 30.300 0.011 0.000 0.876 6 R HN 0.568 nan 8.270 nan 0.000 0.457 7 K N 1.399 121.739 120.400 -0.100 0.000 2.379 7 K HA 0.139 4.472 4.320 0.022 0.000 0.284 7 K C 0.072 176.645 176.600 -0.044 0.000 1.044 7 K CA -0.139 56.114 56.287 -0.056 0.000 0.974 7 K CB 0.664 33.133 32.500 -0.052 0.000 0.962 7 K HN -0.057 nan 8.250 nan 0.000 0.474 8 L N 2.773 123.988 121.223 -0.013 0.000 2.467 8 L HA -0.048 4.305 4.340 0.022 0.000 0.270 8 L C 2.049 178.924 176.870 0.008 0.000 1.205 8 L CA 0.144 54.993 54.840 0.016 0.000 0.828 8 L CB 0.373 42.442 42.059 0.016 0.000 1.101 8 L HN 0.757 nan 8.230 nan 0.000 0.479 9 Q N 1.582 121.422 119.800 0.067 0.000 2.096 9 Q HA -0.174 4.179 4.340 0.022 0.000 0.204 9 Q C -0.541 175.441 176.000 -0.031 0.000 0.982 9 Q CA 1.681 57.535 55.803 0.086 0.000 0.850 9 Q CB 0.280 29.161 28.738 0.238 0.000 0.901 9 Q HN 0.589 nan 8.270 nan 0.000 0.422 10 Y N -0.663 119.469 120.300 -0.281 0.000 2.638 10 Y HA 0.272 4.832 4.550 0.016 0.000 0.335 10 Y C -1.146 174.599 175.900 -0.259 0.000 1.155 10 Y CA -1.473 56.331 58.100 -0.493 0.000 1.046 10 Y CB 1.038 38.680 38.460 -1.363 0.000 1.303 10 Y HN -0.025 nan 8.280 nan 0.000 0.460 11 N N 2.101 120.305 118.700 -0.828 0.000 2.292 11 N HA 0.242 4.995 4.740 0.022 0.000 0.258 11 N C -0.547 174.906 175.510 -0.094 0.000 1.261 11 N CA 1.165 53.959 53.050 -0.427 0.000 0.845 11 N CB 0.862 39.030 38.487 -0.532 0.000 1.064 11 N HN 0.678 nan 8.380 nan 0.000 0.471 12 A N 2.335 125.142 122.820 -0.022 0.000 2.992 12 A HA 0.169 4.502 4.320 0.022 0.000 0.263 12 A C 0.176 177.804 177.584 0.074 0.000 0.928 12 A CA -0.505 51.574 52.037 0.070 0.000 1.061 12 A CB 0.150 19.222 19.000 0.121 0.000 1.173 12 A HN 0.548 nan 8.150 nan 0.000 0.482 13 K N 1.682 122.023 120.400 -0.097 0.000 2.397 13 K HA 0.599 4.931 4.320 0.022 0.000 0.253 13 K C -3.117 173.319 176.600 -0.274 0.000 0.932 13 K CA -1.977 54.077 56.287 -0.388 0.000 0.795 13 K CB 2.676 34.815 32.500 -0.600 0.000 1.159 13 K HN 0.219 nan 8.250 nan 0.000 0.424 14 P HA 0.205 nan 4.420 nan 0.000 0.281 14 P C -0.562 176.645 177.300 -0.156 0.000 1.264 14 P CA -0.282 62.736 63.100 -0.137 0.000 0.824 14 P CB 1.037 32.696 31.700 -0.069 0.000 1.092 15 D N 0.095 120.436 120.400 -0.098 0.000 2.224 15 D HA 0.003 4.656 4.640 0.022 0.000 0.205 15 D C 0.669 176.929 176.300 -0.066 0.000 0.965 15 D CA 1.315 55.264 54.000 -0.084 0.000 0.852 15 D CB 0.322 41.087 40.800 -0.059 0.000 0.947 15 D HN 0.395 nan 8.370 nan 0.000 0.494 16 R N -0.762 119.708 120.500 -0.050 0.000 2.764 16 R HA 0.404 4.757 4.340 0.022 0.000 0.270 16 R C -0.458 175.836 176.300 -0.010 0.000 1.014 16 R CA -0.693 55.391 56.100 -0.027 0.000 0.904 16 R CB 1.696 31.985 30.300 -0.019 0.000 1.236 16 R HN -0.082 nan 8.270 nan 0.000 0.466 17 S N 0.061 115.766 115.700 0.008 0.000 2.593 17 S HA 0.303 4.786 4.470 0.022 0.000 0.269 17 S C -0.266 174.346 174.600 0.020 0.000 1.334 17 S CA -0.271 57.944 58.200 0.025 0.000 1.015 17 S CB 1.020 64.242 63.200 0.036 0.000 0.912 17 S HN 0.641 nan 8.310 nan 0.000 0.541 18 D N 0.971 121.386 120.400 0.026 0.000 2.266 18 D HA 0.255 4.908 4.640 0.022 0.000 0.218 18 D C -2.470 173.851 176.300 0.035 0.000 1.311 18 D CA -1.296 52.719 54.000 0.026 0.000 0.918 18 D CB 1.495 42.306 40.800 0.018 0.000 1.530 18 D HN 0.280 nan 8.370 nan 0.000 0.514 19 P HA 0.003 nan 4.420 nan 0.000 0.229 19 P C 1.621 178.973 177.300 0.087 0.000 1.160 19 P CA 0.063 63.198 63.100 0.058 0.000 0.777 19 P CB 0.695 32.441 31.700 0.075 0.000 0.814 20 I N -0.739 119.872 120.570 0.070 0.000 2.286 20 I HA -0.096 4.087 4.170 0.022 0.000 0.245 20 I C 2.399 178.557 176.117 0.068 0.000 1.104 20 I CA 1.217 62.559 61.300 0.069 0.000 1.397 20 I CB -1.422 36.607 38.000 0.050 0.000 1.072 20 I HN -0.012 nan 8.210 nan 0.000 0.417 21 M N 1.331 120.962 119.600 0.052 0.000 2.159 21 M HA -0.072 4.421 4.480 0.022 0.000 0.263 21 M C 2.284 178.623 176.300 0.065 0.000 1.063 21 M CA 1.842 57.171 55.300 0.048 0.000 1.110 21 M CB -0.546 32.072 32.600 0.030 0.000 1.374 21 M HN 0.185 nan 8.290 nan 0.000 0.411 22 A N 0.058 122.918 122.820 0.066 0.000 1.883 22 A HA -0.254 4.079 4.320 0.022 0.000 0.217 22 A C 2.332 180.018 177.584 0.171 0.000 1.186 22 A CA 2.216 54.295 52.037 0.071 0.000 0.624 22 A CB -0.874 18.116 19.000 -0.018 0.000 0.822 22 A HN 0.613 nan 8.150 nan 0.000 0.444 23 R N -0.459 120.170 120.500 0.215 0.000 2.081 23 R HA -0.139 4.213 4.340 0.022 0.000 0.235 23 R C 2.402 178.774 176.300 0.120 0.000 1.131 23 R CA 1.605 57.828 56.100 0.206 0.000 0.960 23 R CB -0.265 30.117 30.300 0.138 0.000 0.856 23 R HN 0.551 nan 8.270 nan 0.000 0.436 24 R N 0.187 120.742 120.500 0.093 0.000 2.081 24 R HA -0.109 4.244 4.340 0.022 0.000 0.235 24 R C 2.324 178.671 176.300 0.078 0.000 1.131 24 R CA 1.372 57.516 56.100 0.073 0.000 0.960 24 R CB -0.384 29.953 30.300 0.060 0.000 0.856 24 R HN 0.283 nan 8.270 nan 0.000 0.436 25 L N 1.060 122.333 121.223 0.084 0.000 2.456 25 L HA -0.122 4.231 4.340 0.022 0.000 0.224 25 L C 2.304 179.227 176.870 0.089 0.000 1.148 25 L CA 0.571 55.460 54.840 0.082 0.000 0.825 25 L CB -0.214 41.889 42.059 0.075 0.000 0.937 25 L HN 0.170 nan 8.230 nan 0.000 0.450 26 Q N -0.173 119.689 119.800 0.103 0.000 2.291 26 Q HA -0.252 4.100 4.340 0.022 0.000 0.206 26 Q C 1.916 177.970 176.000 0.090 0.000 0.976 26 Q CA 1.180 57.042 55.803 0.099 0.000 0.875 26 Q CB 0.029 28.826 28.738 0.099 0.000 0.927 26 Q HN 0.463 nan 8.270 nan 0.000 0.450 27 E N 0.364 120.614 120.200 0.084 0.000 2.077 27 E HA -0.096 4.267 4.350 0.022 0.000 0.193 27 E C 1.746 178.402 176.600 0.093 0.000 0.989 27 E CA 1.424 57.873 56.400 0.082 0.000 0.800 27 E CB -0.050 29.695 29.700 0.075 0.000 0.746 27 E HN 0.108 nan 8.360 nan 0.000 0.452 28 S N -0.405 115.350 115.700 0.091 0.000 2.481 28 S HA -0.018 4.465 4.470 0.022 0.000 0.231 28 S C 1.414 176.067 174.600 0.090 0.000 0.996 28 S CA 0.573 58.831 58.200 0.096 0.000 0.942 28 S CB -0.081 63.173 63.200 0.089 0.000 0.768 28 S HN 0.237 nan 8.310 nan 0.000 0.520 29 L N 1.131 122.401 121.223 0.079 0.000 2.187 29 L HA 0.404 4.757 4.340 0.022 0.000 0.197 29 L C 1.888 178.789 176.870 0.052 0.000 1.090 29 L CA 1.762 56.629 54.840 0.046 0.000 0.781 29 L CB -1.060 41.020 42.059 0.034 0.000 0.956 29 L HN 0.232 nan 8.230 nan 0.000 0.463 30 G N -0.768 108.105 108.800 0.122 0.000 3.277 30 G HA2 0.351 4.324 3.960 0.022 0.000 0.243 30 G HA3 0.351 4.324 3.960 0.022 0.000 0.243 30 G C 0.566 175.704 174.900 0.396 0.000 1.107 30 G CA 0.282 45.539 45.100 0.261 0.000 0.771 30 G HN 0.586 nan 8.290 nan 0.000 0.544 31 G N -0.885 108.051 108.800 0.226 0.000 2.528 31 G HA2 0.316 4.289 3.960 0.022 0.000 0.289 31 G HA3 0.316 4.289 3.960 0.022 0.000 0.289 31 G C 0.775 175.542 174.900 -0.220 0.000 1.192 31 G CA -0.077 45.058 45.100 0.059 0.000 0.921 31 G HN 0.194 nan 8.290 nan 0.000 0.512 32 Q N -0.612 118.723 119.800 -0.776 0.000 2.062 32 Q HA -0.170 4.183 4.340 0.022 0.000 0.209 32 Q C 1.208 176.599 176.000 -1.015 0.000 0.996 32 Q CA 1.980 56.781 55.803 -1.670 0.000 0.859 32 Q CB -0.118 27.885 28.738 -1.225 0.000 0.920 32 Q HN 0.713 nan 8.270 nan 0.000 0.415 33 W N 0.206 121.364 121.300 -0.237 0.000 3.102 33 W HA 0.387 5.056 4.660 0.016 0.000 0.401 33 W C 0.761 177.270 176.519 -0.018 0.000 1.070 33 W CA -0.509 56.775 57.345 -0.102 0.000 1.921 33 W CB 0.298 29.701 29.460 -0.094 0.000 1.118 33 W HN 0.173 nan 8.180 nan 0.000 0.647 34 G N 0.477 109.377 108.800 0.167 0.000 2.553 34 G HA2 0.004 3.977 3.960 0.022 0.000 0.278 34 G HA3 0.004 3.977 3.960 0.022 0.000 0.278 34 G C 0.886 175.871 174.900 0.141 0.000 1.349 34 G CA -0.263 44.931 45.100 0.158 0.000 1.037 34 G HN 0.049 nan 8.290 nan 0.000 0.508 35 E N -0.542 119.720 120.200 0.104 0.000 2.150 35 E HA -0.100 4.263 4.350 0.022 0.000 0.193 35 E C 2.663 179.245 176.600 -0.029 0.000 0.985 35 E CA 1.449 57.899 56.400 0.082 0.000 0.814 35 E CB -0.538 29.233 29.700 0.118 0.000 0.752 35 E HN 0.426 nan 8.360 nan 0.000 0.466 36 T N 1.045 115.528 114.554 -0.119 0.000 2.821 36 T HA -0.098 4.265 4.350 0.022 0.000 0.267 36 T C 1.990 176.579 174.700 -0.186 0.000 1.046 36 T CA 1.683 63.557 62.100 -0.377 0.000 1.139 36 T CB -0.343 67.982 68.868 -0.906 0.000 0.871 36 T HN 0.171 nan 8.240 nan 0.000 0.454 37 T N 1.229 115.913 114.554 0.217 0.000 2.684 37 T HA -0.058 4.305 4.350 0.022 0.000 0.267 37 T C 2.267 176.982 174.700 0.024 0.000 1.036 37 T CA 1.377 63.706 62.100 0.383 0.000 1.148 37 T CB -0.872 68.206 68.868 0.349 0.000 0.863 37 T HN 0.522 nan 8.240 nan 0.000 0.436 38 G N 1.683 110.395 108.800 -0.146 0.000 2.433 38 G HA2 -0.230 3.743 3.960 0.022 0.000 0.216 38 G HA3 -0.230 3.743 3.960 0.022 0.000 0.216 38 G C 1.570 176.020 174.900 -0.750 0.000 1.186 38 G CA 0.928 45.628 45.100 -0.666 0.000 0.779 38 G HN 0.308 nan 8.290 nan 0.000 0.543 39 M N 0.029 119.440 119.600 -0.314 0.000 2.073 39 M HA -0.098 4.395 4.480 0.022 0.000 0.258 39 M C 2.449 178.630 176.300 -0.197 0.000 1.070 39 M CA 1.716 56.891 55.300 -0.208 0.000 1.103 39 M CB -0.450 32.049 32.600 -0.169 0.000 1.321 39 M HN 0.168 nan 8.290 nan 0.000 0.405 40 M N -0.562 118.951 119.600 -0.145 0.000 2.254 40 M HA -0.072 4.421 4.480 0.022 0.000 0.265 40 M C 2.222 178.508 176.300 -0.023 0.000 1.066 40 M CA 1.211 56.487 55.300 -0.039 0.000 1.123 40 M CB -1.480 31.179 32.600 0.098 0.000 1.388 40 M HN 0.259 nan 8.290 nan 0.000 0.425 41 S N 0.729 116.395 115.700 -0.057 0.000 2.345 41 S HA -0.061 4.422 4.470 0.022 0.000 0.220 41 S C 1.705 176.348 174.600 0.072 0.000 1.031 41 S CA 1.102 59.301 58.200 -0.002 0.000 0.996 41 S CB -0.302 62.956 63.200 0.096 0.000 0.882 41 S HN 0.292 nan 8.310 nan 0.000 0.445 42 F N 1.688 121.636 119.950 -0.003 0.000 2.186 42 F HA 0.127 4.667 4.527 0.022 0.000 0.299 42 F C 2.032 177.718 175.800 -0.189 0.000 1.090 42 F CA -0.069 57.896 58.000 -0.058 0.000 1.307 42 F CB -1.339 37.661 39.000 -0.000 0.000 1.019 42 F HN 0.120 nan 8.300 nan 0.000 0.489 43 L N -0.051 121.075 121.223 -0.162 0.000 2.027 43 L HA -0.211 4.142 4.340 0.022 0.000 0.206 43 L C 2.693 179.088 176.870 -0.791 0.000 1.074 43 L CA 1.673 56.102 54.840 -0.684 0.000 0.745 43 L CB -0.985 40.539 42.059 -0.891 0.000 0.898 43 L HN 0.238 nan 8.230 nan 0.000 0.433 44 S N -0.532 114.995 115.700 -0.287 0.000 2.368 44 S HA -0.259 4.224 4.470 0.022 0.000 0.225 44 S C 1.885 176.520 174.600 0.059 0.000 1.030 44 S CA 1.123 59.349 58.200 0.045 0.000 0.999 44 S CB -0.487 62.786 63.200 0.122 0.000 0.844 44 S HN 0.462 nan 8.310 nan 0.000 0.459 45 Q N 1.200 121.010 119.800 0.017 0.000 2.084 45 Q HA 0.017 4.370 4.340 0.022 0.000 0.202 45 Q C 2.532 178.557 176.000 0.041 0.000 0.978 45 Q CA 1.321 57.148 55.803 0.041 0.000 0.844 45 Q CB -0.828 27.942 28.738 0.052 0.000 0.898 45 Q HN 0.753 nan 8.270 nan 0.000 0.426 46 G N 0.250 109.031 108.800 -0.032 0.000 2.418 46 G HA2 -0.221 3.752 3.960 0.022 0.000 0.217 46 G HA3 -0.221 3.752 3.960 0.022 0.000 0.217 46 G C 0.776 175.720 174.900 0.074 0.000 1.158 46 G CA 0.535 45.617 45.100 -0.031 0.000 0.771 46 G HN 0.313 nan 8.290 nan 0.000 0.545 47 W N 0.860 122.214 121.300 0.090 0.000 2.402 47 W HA 0.228 4.901 4.660 0.022 0.000 0.286 47 W C 2.765 179.316 176.519 0.054 0.000 1.221 47 W CA 0.589 57.975 57.345 0.069 0.000 1.257 47 W CB -0.828 28.677 29.460 0.076 0.000 1.120 47 W HN 0.324 nan 8.180 nan 0.000 0.551 48 A N -0.201 122.775 122.820 0.260 0.000 2.067 48 A HA -0.023 4.310 4.320 0.022 0.000 0.217 48 A C 1.450 179.103 177.584 0.115 0.000 1.156 48 A CA 0.646 52.779 52.037 0.160 0.000 0.683 48 A CB -0.641 18.429 19.000 0.117 0.000 0.808 48 A HN -0.008 nan 8.150 nan 0.000 0.455 49 S N 0.414 116.183 115.700 0.115 0.000 2.533 49 S HA 0.252 4.735 4.470 0.022 0.000 0.282 49 S C 1.166 175.822 174.600 0.093 0.000 1.304 49 S CA 0.476 58.734 58.200 0.097 0.000 1.063 49 S CB 0.426 63.690 63.200 0.106 0.000 0.881 49 S HN 0.623 nan 8.310 nan 0.000 0.493 50 T N 1.855 116.456 114.554 0.078 0.000 3.129 50 T HA 0.433 4.796 4.350 0.022 0.000 0.267 50 T C 0.798 175.543 174.700 0.074 0.000 1.018 50 T CA -0.009 62.133 62.100 0.069 0.000 0.903 50 T CB 0.178 69.079 68.868 0.056 0.000 1.067 50 T HN 0.578 nan 8.240 nan 0.000 0.549 51 G N 1.256 110.111 108.800 0.092 0.000 2.849 51 G HA2 0.639 4.612 3.960 0.022 0.000 0.174 51 G HA3 0.639 4.612 3.960 0.022 0.000 0.174 51 G C 0.032 174.988 174.900 0.094 0.000 1.370 51 G CA -0.600 44.568 45.100 0.113 0.000 1.040 51 G HN 0.602 nan 8.290 nan 0.000 0.582 52 A N -0.350 122.537 122.820 0.112 0.000 2.567 52 A HA 0.268 4.601 4.320 0.022 0.000 0.240 52 A C 1.397 178.945 177.584 -0.060 0.000 1.053 52 A CA 0.180 52.214 52.037 -0.005 0.000 0.755 52 A CB 0.144 19.090 19.000 -0.090 0.000 0.978 52 A HN 0.552 nan 8.150 nan 0.000 0.507 53 E N 2.021 122.175 120.200 -0.076 0.000 2.153 53 E HA -0.192 4.171 4.350 0.022 0.000 0.194 53 E C 1.780 178.304 176.600 -0.127 0.000 0.988 53 E CA 1.355 57.716 56.400 -0.065 0.000 0.811 53 E CB -0.099 29.573 29.700 -0.047 0.000 0.746 53 E HN 0.849 nan 8.360 nan 0.000 0.466 54 K N 0.042 120.273 120.400 -0.281 0.000 2.044 54 K HA -0.203 4.129 4.320 0.022 0.000 0.210 54 K C 1.853 178.297 176.600 -0.260 0.000 1.049 54 K CA 1.575 57.643 56.287 -0.364 0.000 0.927 54 K CB -0.088 32.030 32.500 -0.636 0.000 0.713 54 K HN 0.097 nan 8.250 nan 0.000 0.443 55 Y N 0.356 120.681 120.300 0.041 0.000 2.347 55 Y HA 0.060 4.623 4.550 0.021 0.000 0.294 55 Y C 2.239 178.164 175.900 0.043 0.000 1.117 55 Y CA 0.641 58.771 58.100 0.049 0.000 1.184 55 Y CB -0.521 37.976 38.460 0.062 0.000 1.047 55 Y HN 0.027 nan 8.280 nan 0.000 0.546 56 K N 0.705 121.190 120.400 0.142 0.000 2.026 56 K HA -0.243 4.090 4.320 0.022 0.000 0.208 56 K C 1.739 178.380 176.600 0.067 0.000 1.048 56 K CA 2.099 58.446 56.287 0.100 0.000 0.929 56 K CB -0.295 32.253 32.500 0.081 0.000 0.713 56 K HN 0.239 nan 8.250 nan 0.000 0.439 57 D N 0.244 120.668 120.400 0.040 0.000 2.117 57 D HA -0.184 4.469 4.640 0.022 0.000 0.197 57 D C 1.958 178.274 176.300 0.028 0.000 0.987 57 D CA 0.840 54.853 54.000 0.023 0.000 0.829 57 D CB -0.055 40.745 40.800 0.000 0.000 0.961 57 D HN 0.184 nan 8.370 nan 0.000 0.460 58 L N 0.191 121.441 121.223 0.046 0.000 2.043 58 L HA -0.126 4.227 4.340 0.022 0.000 0.212 58 L C 2.179 179.073 176.870 0.041 0.000 1.075 58 L CA 1.572 56.435 54.840 0.039 0.000 0.752 58 L CB -0.531 41.588 42.059 0.101 0.000 0.891 58 L HN 0.198 nan 8.230 nan 0.000 0.432 59 L N -1.525 119.748 121.223 0.083 0.000 2.056 59 L HA -0.225 4.128 4.340 0.022 0.000 0.207 59 L C 2.426 179.320 176.870 0.040 0.000 1.078 59 L CA 1.189 56.068 54.840 0.066 0.000 0.749 59 L CB -0.481 41.616 42.059 0.062 0.000 0.901 59 L HN 0.297 nan 8.230 nan 0.000 0.433 60 L N -0.919 120.312 121.223 0.013 0.000 2.109 60 L HA -0.149 4.204 4.340 0.022 0.000 0.207 60 L C 2.186 179.078 176.870 0.037 0.000 1.086 60 L CA 0.645 55.484 54.840 -0.003 0.000 0.760 60 L CB -0.562 41.495 42.059 -0.002 0.000 0.910 60 L HN 0.232 nan 8.230 nan 0.000 0.437 61 D N -0.149 120.265 120.400 0.023 0.000 2.104 61 D HA -0.163 4.490 4.640 0.022 0.000 0.194 61 D C 2.153 178.461 176.300 0.014 0.000 0.994 61 D CA 1.939 55.951 54.000 0.020 0.000 0.830 61 D CB -0.203 40.592 40.800 -0.007 0.000 0.959 61 D HN 0.252 nan 8.370 nan 0.000 0.452 62 T N -0.321 114.216 114.554 -0.028 0.000 2.812 62 T HA -0.009 4.354 4.350 0.022 0.000 0.264 62 T C 2.015 176.796 174.700 0.135 0.000 1.042 62 T CA 1.224 63.274 62.100 -0.084 0.000 1.140 62 T CB -0.585 68.094 68.868 -0.315 0.000 0.870 62 T HN 0.228 nan 8.240 nan 0.000 0.445 63 G N 1.408 110.341 108.800 0.223 0.000 2.442 63 G HA2 -0.227 3.746 3.960 0.022 0.000 0.219 63 G HA3 -0.227 3.746 3.960 0.022 0.000 0.219 63 G C 1.688 176.644 174.900 0.093 0.000 1.141 63 G CA 1.451 46.663 45.100 0.188 0.000 0.763 63 G HN 0.448 nan 8.290 nan 0.000 0.554 64 T N 0.195 114.827 114.554 0.130 0.000 2.777 64 T HA -0.066 4.297 4.350 0.022 0.000 0.266 64 T C 2.096 176.845 174.700 0.081 0.000 1.040 64 T CA 1.427 63.633 62.100 0.176 0.000 1.141 64 T CB -0.139 68.881 68.868 0.253 0.000 0.868 64 T HN 0.537 nan 8.240 nan 0.000 0.444 65 E N 0.765 120.989 120.200 0.039 0.000 2.085 65 E HA -0.202 4.161 4.350 0.022 0.000 0.194 65 E C 2.106 178.554 176.600 -0.254 0.000 0.994 65 E CA 1.050 57.420 56.400 -0.051 0.000 0.801 65 E CB 0.060 29.755 29.700 -0.008 0.000 0.743 65 E HN 0.352 nan 8.360 nan 0.000 0.453 66 E N 0.235 120.342 120.200 -0.155 0.000 2.153 66 E HA -0.214 4.149 4.350 0.022 0.000 0.194 66 E C 1.916 178.468 176.600 -0.080 0.000 0.988 66 E CA 0.906 57.212 56.400 -0.156 0.000 0.811 66 E CB -0.289 29.409 29.700 -0.004 0.000 0.746 66 E HN 0.323 nan 8.360 nan 0.000 0.466 67 M N 0.962 120.529 119.600 -0.055 0.000 2.159 67 M HA -0.082 4.411 4.480 0.022 0.000 0.263 67 M C 2.045 178.363 176.300 0.030 0.000 1.063 67 M CA 1.516 56.794 55.300 -0.037 0.000 1.110 67 M CB -0.387 32.169 32.600 -0.074 0.000 1.374 67 M HN 0.062 nan 8.290 nan 0.000 0.411 68 A N -1.199 121.652 122.820 0.051 0.000 1.933 68 A HA -0.193 4.140 4.320 0.022 0.000 0.218 68 A C 1.947 179.696 177.584 0.275 0.000 1.175 68 A CA 1.908 54.037 52.037 0.154 0.000 0.628 68 A CB -1.275 17.833 19.000 0.180 0.000 0.814 68 A HN 0.780 nan 8.150 nan 0.000 0.444 69 H N -1.331 117.825 119.070 0.143 0.000 2.395 69 H HA -0.045 4.526 4.556 0.025 0.000 0.299 69 H C 2.111 177.492 175.328 0.088 0.000 1.070 69 H CA 0.762 56.896 56.048 0.143 0.000 1.356 69 H CB 0.022 29.881 29.762 0.162 0.000 1.401 69 H HN 0.296 nan 8.280 nan 0.000 0.524 70 V N 1.300 121.311 119.914 0.161 0.000 2.282 70 V HA -0.302 3.831 4.120 0.022 0.000 0.249 70 V C 2.401 178.529 176.094 0.057 0.000 1.057 70 V CA 2.237 64.572 62.300 0.057 0.000 1.032 70 V CB -0.465 31.339 31.823 -0.032 0.000 0.645 70 V HN 0.504 nan 8.190 nan 0.000 0.447 71 E N -0.379 119.867 120.200 0.077 0.000 2.051 71 E HA -0.256 4.107 4.350 0.022 0.000 0.192 71 E C 2.258 178.911 176.600 0.088 0.000 0.991 71 E CA 1.729 58.173 56.400 0.074 0.000 0.799 71 E CB -0.175 29.593 29.700 0.112 0.000 0.748 71 E HN 0.564 nan 8.360 nan 0.000 0.449 72 M N 0.338 120.017 119.600 0.132 0.000 2.080 72 M HA -0.189 4.304 4.480 0.022 0.000 0.260 72 M C 2.197 178.560 176.300 0.106 0.000 1.068 72 M CA 1.182 56.560 55.300 0.129 0.000 1.109 72 M CB -0.190 32.507 32.600 0.161 0.000 1.342 72 M HN 0.227 nan 8.290 nan 0.000 0.405 73 I N -0.362 120.268 120.570 0.100 0.000 2.252 73 I HA -0.192 3.990 4.170 0.022 0.000 0.245 73 I C 2.436 178.583 176.117 0.050 0.000 1.102 73 I CA 1.373 62.720 61.300 0.079 0.000 1.385 73 I CB -1.593 36.453 38.000 0.077 0.000 1.064 73 I HN 0.226 nan 8.210 nan 0.000 0.414 74 S N 0.604 116.321 115.700 0.029 0.000 2.370 74 S HA -0.164 4.319 4.470 0.022 0.000 0.226 74 S C 2.069 176.656 174.600 -0.021 0.000 1.033 74 S CA 1.949 60.144 58.200 -0.008 0.000 1.011 74 S CB -0.367 62.818 63.200 -0.025 0.000 0.852 74 S HN 0.499 nan 8.310 nan 0.000 0.457 75 T N 1.978 116.532 114.554 0.000 0.000 2.737 75 T HA -0.054 4.309 4.350 0.022 0.000 0.265 75 T C 1.859 176.586 174.700 0.045 0.000 1.038 75 T CA 1.509 63.591 62.100 -0.031 0.000 1.144 75 T CB -0.327 68.554 68.868 0.022 0.000 0.866 75 T HN 0.277 nan 8.240 nan 0.000 0.434 76 M N 1.135 120.815 119.600 0.132 0.000 2.108 76 M HA 0.012 4.505 4.480 0.022 0.000 0.261 76 M C 1.890 178.260 176.300 0.117 0.000 1.066 76 M CA 1.508 56.918 55.300 0.184 0.000 1.107 76 M CB -0.715 31.960 32.600 0.124 0.000 1.356 76 M HN 0.227 nan 8.290 nan 0.000 0.406 77 I N -0.483 120.113 120.570 0.042 0.000 2.226 77 I HA -0.206 3.977 4.170 0.022 0.000 0.245 77 I C 2.387 178.469 176.117 -0.058 0.000 1.100 77 I CA 1.348 62.641 61.300 -0.013 0.000 1.374 77 I CB -1.180 36.801 38.000 -0.032 0.000 1.057 77 I HN 0.514 nan 8.210 nan 0.000 0.413 78 G N -0.027 108.725 108.800 -0.080 0.000 2.440 78 G HA2 -0.275 3.698 3.960 0.022 0.000 0.218 78 G HA3 -0.275 3.698 3.960 0.022 0.000 0.218 78 G C 1.467 176.322 174.900 -0.075 0.000 1.154 78 G CA 0.703 45.726 45.100 -0.128 0.000 0.767 78 G HN 0.254 nan 8.290 nan 0.000 0.552 79 Y N 0.555 120.833 120.300 -0.036 0.000 2.145 79 Y HA 0.033 4.591 4.550 0.014 0.000 0.286 79 Y C 2.812 178.695 175.900 -0.028 0.000 1.145 79 Y CA 0.814 58.899 58.100 -0.026 0.000 1.148 79 Y CB -0.479 37.970 38.460 -0.019 0.000 0.981 79 Y HN 0.062 nan 8.280 nan 0.000 0.507 80 L N -0.682 120.623 121.223 0.137 0.000 2.191 80 L HA -0.216 4.137 4.340 0.022 0.000 0.212 80 L C 1.719 178.603 176.870 0.023 0.000 1.103 80 L CA 1.014 55.891 54.840 0.061 0.000 0.769 80 L CB -0.459 41.623 42.059 0.039 0.000 0.908 80 L HN 0.260 nan 8.230 nan 0.000 0.438 81 L N -0.799 120.413 121.223 -0.017 0.000 2.591 81 L HA 0.048 4.401 4.340 0.022 0.000 0.228 81 L C 0.638 177.513 176.870 0.008 0.000 1.133 81 L CA -0.184 54.630 54.840 -0.043 0.000 0.880 81 L CB -0.207 41.763 42.059 -0.147 0.000 1.033 81 L HN 0.188 nan 8.230 nan 0.000 0.450 82 E N 1.135 121.356 120.200 0.036 0.000 2.465 82 E HA -0.092 4.271 4.350 0.022 0.000 0.260 82 E C -0.083 176.554 176.600 0.062 0.000 0.980 82 E CA 0.082 56.514 56.400 0.052 0.000 0.927 82 E CB 0.283 30.029 29.700 0.076 0.000 0.934 82 E HN 0.155 nan 8.360 nan 0.000 0.459 83 D N -0.279 120.167 120.400 0.077 0.000 3.059 83 D HA -0.209 4.444 4.640 0.022 0.000 0.220 83 D C -0.148 176.211 176.300 0.099 0.000 1.169 83 D CA 1.153 55.205 54.000 0.086 0.000 0.902 83 D CB -1.408 39.426 40.800 0.056 0.000 1.116 83 D HN 0.540 nan 8.370 nan 0.000 0.417 84 A N 0.857 123.750 122.820 0.122 0.000 2.445 84 A HA 0.436 4.769 4.320 0.022 0.000 0.242 84 A C -1.748 175.956 177.584 0.199 0.000 1.075 84 A CA -0.577 51.541 52.037 0.134 0.000 0.777 84 A CB 0.282 19.356 19.000 0.122 0.000 1.013 84 A HN -0.007 nan 8.150 nan 0.000 0.493 85 P HA 0.351 nan 4.420 nan 0.000 0.279 85 P C -0.511 176.897 177.300 0.181 0.000 1.239 85 P CA 0.099 63.237 63.100 0.062 0.000 0.789 85 P CB 0.566 32.275 31.700 0.015 0.000 0.933 86 F N -0.292 119.673 119.950 0.025 0.000 3.031 86 F HA 0.609 5.146 4.527 0.016 0.000 0.365 86 F C 0.136 175.948 175.800 0.021 0.000 1.128 86 F CA -0.311 57.706 58.000 0.027 0.000 1.068 86 F CB 0.207 39.226 39.000 0.032 0.000 1.280 86 F HN 0.471 nan 8.300 nan 0.000 0.529 87 G N 0.136 108.761 108.800 -0.292 0.000 2.606 87 G HA2 0.447 4.420 3.960 0.022 0.000 0.300 87 G HA3 0.447 4.420 3.960 0.022 0.000 0.300 87 G C -2.603 172.200 174.900 -0.161 0.000 1.360 87 G CA -1.127 43.878 45.100 -0.159 0.000 0.783 87 G HN -0.325 nan 8.290 nan 0.000 0.484 88 P HA -0.079 nan 4.420 nan 0.000 0.216 88 P C 1.567 178.811 177.300 -0.094 0.000 1.150 88 P CA 1.110 64.166 63.100 -0.072 0.000 0.843 88 P CB 0.345 32.020 31.700 -0.041 0.000 0.787 89 E N -0.321 119.802 120.200 -0.129 0.000 2.110 89 E HA -0.174 4.189 4.350 0.022 0.000 0.193 89 E C 1.590 178.112 176.600 -0.129 0.000 0.988 89 E CA 1.083 57.411 56.400 -0.120 0.000 0.804 89 E CB -0.742 28.878 29.700 -0.133 0.000 0.745 89 E HN 0.409 nan 8.360 nan 0.000 0.458 90 D N 0.464 120.753 120.400 -0.186 0.000 2.144 90 D HA -0.105 4.548 4.640 0.022 0.000 0.200 90 D C 2.196 178.443 176.300 -0.088 0.000 0.978 90 D CA 0.600 54.511 54.000 -0.149 0.000 0.833 90 D CB -0.109 40.572 40.800 -0.199 0.000 0.961 90 D HN 0.207 nan 8.370 nan 0.000 0.470 91 L N 0.714 121.890 121.223 -0.078 0.000 2.201 91 L HA -0.095 4.258 4.340 0.022 0.000 0.212 91 L C 2.513 179.359 176.870 -0.039 0.000 1.105 91 L CA 0.743 55.554 54.840 -0.047 0.000 0.775 91 L CB -0.264 41.773 42.059 -0.037 0.000 0.913 91 L HN -0.054 nan 8.230 nan 0.000 0.440 92 K N 0.726 121.099 120.400 -0.045 0.000 2.097 92 K HA -0.218 4.115 4.320 0.022 0.000 0.205 92 K C 2.339 178.920 176.600 -0.031 0.000 1.050 92 K CA 1.217 57.483 56.287 -0.034 0.000 0.938 92 K CB 0.030 32.508 32.500 -0.036 0.000 0.718 92 K HN 0.114 nan 8.250 nan 0.000 0.442 93 R N -0.040 120.437 120.500 -0.037 0.000 2.075 93 R HA -0.112 4.241 4.340 0.022 0.000 0.232 93 R C -0.337 175.949 176.300 -0.023 0.000 1.126 93 R CA 1.762 57.843 56.100 -0.030 0.000 0.963 93 R CB 0.230 30.508 30.300 -0.037 0.000 0.858 93 R HN 0.088 nan 8.270 nan 0.000 0.435 94 D N -1.809 118.576 120.400 -0.024 0.000 2.318 94 D HA 0.161 4.814 4.640 0.022 0.000 0.233 94 D C -2.313 173.977 176.300 -0.016 0.000 1.348 94 D CA -1.816 52.174 54.000 -0.017 0.000 0.983 94 D CB 1.859 42.651 40.800 -0.013 0.000 1.416 94 D HN -0.157 nan 8.370 nan 0.000 0.558 95 P HA -0.128 nan 4.420 nan 0.000 0.221 95 P C 1.368 178.664 177.300 -0.007 0.000 1.145 95 P CA 1.034 64.127 63.100 -0.011 0.000 0.795 95 P CB 0.208 31.903 31.700 -0.009 0.000 0.775 96 S N -1.001 114.697 115.700 -0.004 0.000 2.474 96 S HA -0.082 4.401 4.470 0.022 0.000 0.235 96 S C 1.735 176.337 174.600 0.002 0.000 0.997 96 S CA 0.685 58.884 58.200 -0.000 0.000 0.949 96 S CB -1.545 61.655 63.200 0.000 0.000 0.766 96 S HN 0.116 nan 8.310 nan 0.000 0.517 97 L N 0.840 122.062 121.223 -0.001 0.000 2.456 97 L HA 0.028 4.381 4.340 0.022 0.000 0.224 97 L C 2.936 179.810 176.870 0.008 0.000 1.148 97 L CA 0.670 55.512 54.840 0.003 0.000 0.825 97 L CB -0.733 41.322 42.059 -0.006 0.000 0.937 97 L HN 0.481 nan 8.230 nan 0.000 0.450 98 A N -0.161 122.661 122.820 0.005 0.000 1.978 98 A HA -0.204 4.129 4.320 0.022 0.000 0.220 98 A C 2.378 179.972 177.584 0.017 0.000 1.170 98 A CA 2.312 54.355 52.037 0.010 0.000 0.636 98 A CB -0.707 18.297 19.000 0.006 0.000 0.810 98 A HN 0.369 nan 8.150 nan 0.000 0.448 99 T N -0.285 114.278 114.554 0.015 0.000 2.737 99 T HA -0.115 4.248 4.350 0.022 0.000 0.265 99 T C 2.035 176.750 174.700 0.025 0.000 1.038 99 T CA 1.917 64.028 62.100 0.018 0.000 1.144 99 T CB -0.556 68.321 68.868 0.015 0.000 0.866 99 T HN 0.563 nan 8.240 nan 0.000 0.434 100 T N 2.424 116.994 114.554 0.027 0.000 2.684 100 T HA -0.051 4.312 4.350 0.022 0.000 0.267 100 T C 2.084 176.813 174.700 0.049 0.000 1.036 100 T CA 1.264 63.386 62.100 0.037 0.000 1.148 100 T CB -0.412 68.478 68.868 0.036 0.000 0.863 100 T HN 0.315 nan 8.240 nan 0.000 0.436 101 M N 1.004 120.632 119.600 0.047 0.000 2.108 101 M HA -0.093 4.400 4.480 0.022 0.000 0.261 101 M C 2.793 179.126 176.300 0.054 0.000 1.066 101 M CA 1.665 57.001 55.300 0.060 0.000 1.107 101 M CB -0.506 32.125 32.600 0.052 0.000 1.356 101 M HN 0.309 nan 8.290 nan 0.000 0.406 102 A N 0.227 123.071 122.820 0.040 0.000 1.972 102 A HA -0.051 4.282 4.320 0.022 0.000 0.219 102 A C 2.265 179.871 177.584 0.037 0.000 1.169 102 A CA 1.848 53.906 52.037 0.035 0.000 0.635 102 A CB -1.261 17.755 19.000 0.026 0.000 0.810 102 A HN 0.583 nan 8.150 nan 0.000 0.446 103 G N -1.611 107.214 108.800 0.041 0.000 2.880 103 G HA2 0.302 4.274 3.960 0.022 0.000 0.209 103 G HA3 0.302 4.274 3.960 0.022 0.000 0.209 103 G C 0.674 175.607 174.900 0.055 0.000 1.157 103 G CA -0.190 44.936 45.100 0.043 0.000 0.779 103 G HN 0.444 nan 8.290 nan 0.000 0.539 104 M N 0.583 120.224 119.600 0.069 0.000 2.202 104 M HA 0.199 4.692 4.480 0.022 0.000 0.316 104 M C -0.234 176.104 176.300 0.063 0.000 1.138 104 M CA -0.571 54.787 55.300 0.096 0.000 1.151 104 M CB 0.876 33.553 32.600 0.127 0.000 1.422 104 M HN -0.105 nan 8.290 nan 0.000 0.471 105 D N 1.796 122.224 120.400 0.047 0.000 2.336 105 D HA 0.157 4.810 4.640 0.022 0.000 0.249 105 D C -1.910 174.388 176.300 -0.004 0.000 1.213 105 D CA -1.896 52.066 54.000 -0.063 0.000 0.870 105 D CB 1.099 41.696 40.800 -0.338 0.000 1.076 105 D HN 0.166 nan 8.370 nan 0.000 0.483 106 P HA -0.124 nan 4.420 nan 0.000 0.218 106 P C 0.632 177.954 177.300 0.036 0.000 1.146 106 P CA 1.071 64.193 63.100 0.038 0.000 0.813 106 P CB 0.296 32.010 31.700 0.024 0.000 0.778 107 E N -2.238 117.969 120.200 0.012 0.000 2.371 107 E HA -0.121 4.242 4.350 0.022 0.000 0.194 107 E C 1.696 178.386 176.600 0.149 0.000 1.012 107 E CA 0.198 56.617 56.400 0.031 0.000 0.860 107 E CB -0.419 29.296 29.700 0.024 0.000 0.811 107 E HN 0.523 nan 8.360 nan 0.000 0.502 108 H N 0.363 119.501 119.070 0.112 0.000 2.319 108 H HA -0.145 4.417 4.556 0.010 0.000 0.297 108 H C 2.645 178.002 175.328 0.048 0.000 1.097 108 H CA 1.727 57.843 56.048 0.114 0.000 1.285 108 H CB 0.245 30.047 29.762 0.066 0.000 1.368 108 H HN 0.145 nan 8.280 nan 0.000 0.495 109 S N 0.362 116.129 115.700 0.113 0.000 2.336 109 S HA -0.116 4.367 4.470 0.022 0.000 0.216 109 S C 2.138 176.664 174.600 -0.125 0.000 1.032 109 S CA 0.884 59.029 58.200 -0.091 0.000 0.973 109 S CB -0.572 62.538 63.200 -0.150 0.000 0.888 109 S HN 0.244 nan 8.310 nan 0.000 0.455 110 L N 1.755 122.938 121.223 -0.067 0.000 2.027 110 L HA 0.116 4.469 4.340 0.022 0.000 0.206 110 L C 2.372 179.172 176.870 -0.117 0.000 1.074 110 L CA 1.551 56.342 54.840 -0.082 0.000 0.745 110 L CB -0.604 41.431 42.059 -0.039 0.000 0.898 110 L HN 0.279 nan 8.230 nan 0.000 0.433 111 V N -1.153 118.666 119.914 -0.158 0.000 2.500 111 V HA -0.101 4.032 4.120 0.022 0.000 0.243 111 V C 1.992 177.832 176.094 -0.423 0.000 1.039 111 V CA 1.319 63.414 62.300 -0.342 0.000 1.053 111 V CB -0.639 30.875 31.823 -0.515 0.000 0.695 111 V HN 0.505 nan 8.190 nan 0.000 0.463 112 H N -0.224 118.841 119.070 -0.008 0.000 2.652 112 H HA 0.316 4.886 4.556 0.023 0.000 0.274 112 H C 1.799 177.102 175.328 -0.043 0.000 1.021 112 H CA 0.725 56.769 56.048 -0.007 0.000 1.187 112 H CB 0.538 30.326 29.762 0.043 0.000 1.505 112 H HN 0.484 nan 8.280 nan 0.000 0.530 113 G N 1.868 110.661 108.800 -0.012 0.000 2.246 113 G HA2 -0.287 3.686 3.960 0.022 0.000 0.273 113 G HA3 -0.287 3.686 3.960 0.022 0.000 0.273 113 G C 0.474 175.329 174.900 -0.076 0.000 1.055 113 G CA 0.342 45.393 45.100 -0.082 0.000 0.851 113 G HN 0.538 nan 8.290 nan 0.000 0.500 114 L N -2.204 118.988 121.223 -0.052 0.000 3.533 114 L HA -0.190 4.163 4.340 0.022 0.000 0.477 114 L C 0.217 177.041 176.870 -0.076 0.000 1.306 114 L CA 0.857 55.662 54.840 -0.059 0.000 0.850 114 L CB -1.542 40.477 42.059 -0.067 0.000 1.654 114 L HN 0.628 nan 8.230 nan 0.000 0.863 115 N N -0.447 118.230 118.700 -0.038 0.000 2.571 115 N HA 0.736 5.489 4.740 0.022 0.000 0.273 115 N C -0.055 175.389 175.510 -0.110 0.000 1.340 115 N CA -0.019 52.985 53.050 -0.077 0.000 0.789 115 N CB 1.564 40.035 38.487 -0.027 0.000 1.514 115 N HN 0.201 nan 8.380 nan 0.000 0.499 116 A N 0.517 123.252 122.820 -0.142 0.000 2.483 116 A HA 0.365 4.698 4.320 0.022 0.000 0.238 116 A C 0.726 178.130 177.584 -0.301 0.000 1.070 116 A CA 0.023 51.986 52.037 -0.124 0.000 0.770 116 A CB -0.113 18.835 19.000 -0.088 0.000 1.008 116 A HN 0.649 nan 8.150 nan 0.000 0.497 117 S N 0.767 116.312 115.700 -0.257 0.000 2.745 117 S HA 0.624 5.107 4.470 0.022 0.000 0.292 117 S C 0.065 174.581 174.600 -0.139 0.000 1.133 117 S CA -0.702 57.235 58.200 -0.438 0.000 0.998 117 S CB 0.874 63.927 63.200 -0.245 0.000 1.087 117 S HN 0.576 nan 8.310 nan 0.000 0.551 118 L N 1.369 122.556 121.223 -0.059 0.000 2.984 118 L HA 0.388 4.741 4.340 0.022 0.000 0.246 118 L C -0.196 176.740 176.870 0.110 0.000 1.268 118 L CA -0.372 54.479 54.840 0.018 0.000 1.054 118 L CB -0.756 41.310 42.059 0.012 0.000 1.393 118 L HN 0.531 nan 8.230 nan 0.000 0.532 119 N N 0.375 119.126 118.700 0.085 0.000 2.518 119 N HA 0.252 5.005 4.740 0.022 0.000 0.284 119 N C -0.229 175.346 175.510 0.109 0.000 1.230 119 N CA -0.576 52.542 53.050 0.113 0.000 0.941 119 N CB 0.828 39.357 38.487 0.070 0.000 1.219 119 N HN 0.076 nan 8.380 nan 0.000 0.560 120 N N -0.329 118.439 118.700 0.113 0.000 2.366 120 N HA 0.282 5.035 4.740 0.022 0.000 0.277 120 N C -2.186 173.352 175.510 0.046 0.000 1.275 120 N CA -1.190 51.914 53.050 0.090 0.000 0.964 120 N CB -0.598 37.946 38.487 0.094 0.000 1.167 120 N HN 0.133 nan 8.380 nan 0.000 0.568 121 P HA -0.033 nan 4.420 nan 0.000 0.221 121 P C -0.031 177.269 177.300 0.000 0.000 1.145 121 P CA 1.217 64.330 63.100 0.021 0.000 0.795 121 P CB 0.072 31.795 31.700 0.038 0.000 0.775 122 N N -1.552 117.155 118.700 0.013 0.000 2.235 122 N HA 0.145 4.898 4.740 0.022 0.000 0.209 122 N C 1.158 176.670 175.510 0.005 0.000 1.122 122 N CA 0.735 53.790 53.050 0.008 0.000 0.845 122 N CB 0.045 38.542 38.487 0.018 0.000 1.004 122 N HN 0.077 nan 8.380 nan 0.000 0.499 123 G N 0.206 109.007 108.800 0.002 0.000 2.148 123 G HA2 -0.274 3.699 3.960 0.022 0.000 0.254 123 G HA3 -0.274 3.699 3.960 0.022 0.000 0.254 123 G C 0.239 175.158 174.900 0.031 0.000 0.981 123 G CA 0.218 45.324 45.100 0.009 0.000 0.670 123 G HN 0.578 nan 8.290 nan 0.000 0.528 124 A N 0.204 123.049 122.820 0.042 0.000 2.354 124 A HA 0.829 5.162 4.320 0.022 0.000 0.281 124 A C 0.961 178.590 177.584 0.075 0.000 1.174 124 A CA 0.898 52.962 52.037 0.046 0.000 0.828 124 A CB 0.445 19.476 19.000 0.051 0.000 1.099 124 A HN 2.084 nan 8.150 nan 0.000 0.516 125 A N 2.615 125.465 122.820 0.051 0.000 2.498 125 A HA 0.353 4.686 4.320 0.022 0.000 0.239 125 A C 0.065 177.711 177.584 0.104 0.000 1.068 125 A CA -0.266 51.823 52.037 0.086 0.000 0.766 125 A CB -0.111 18.917 19.000 0.047 0.000 1.003 125 A HN 1.082 nan 8.150 nan 0.000 0.497 126 W N 2.937 124.259 121.300 0.036 0.000 2.231 126 W HA 0.347 5.018 4.660 0.018 0.000 0.341 126 W C 0.321 176.761 176.519 -0.132 0.000 1.298 126 W CA 1.265 58.646 57.345 0.061 0.000 1.266 126 W CB 0.356 29.872 29.460 0.092 0.000 1.172 126 W HN 0.899 nan 8.180 nan 0.000 0.568 127 N N 2.849 120.828 118.700 -1.201 0.000 2.416 127 N HA 0.576 5.329 4.740 0.022 0.000 0.276 127 N C -0.216 174.357 175.510 -1.561 0.000 1.261 127 N CA -0.356 52.074 53.050 -1.033 0.000 0.790 127 N CB 1.363 39.426 38.487 -0.707 0.000 1.554 127 N HN 0.368 nan 8.380 nan 0.000 0.481 128 A N 0.151 122.483 122.820 -0.813 0.000 2.172 128 A HA 0.143 4.476 4.320 0.022 0.000 0.216 128 A C 1.831 179.143 177.584 -0.454 0.000 1.154 128 A CA 1.206 52.921 52.037 -0.537 0.000 0.701 128 A CB -1.359 17.553 19.000 -0.146 0.000 0.789 128 A HN 0.843 nan 8.150 nan 0.000 0.465 129 G N -1.652 106.826 108.800 -0.538 0.000 2.535 129 G HA2 -0.156 3.817 3.960 0.022 0.000 0.218 129 G HA3 -0.156 3.817 3.960 0.022 0.000 0.218 129 G C 1.133 175.848 174.900 -0.310 0.000 1.122 129 G CA 0.809 45.676 45.100 -0.387 0.000 0.769 129 G HN 0.552 nan 8.290 nan 0.000 0.549 130 Y N 0.093 120.101 120.300 -0.488 0.000 2.516 130 Y HA 0.204 4.768 4.550 0.023 0.000 0.291 130 Y C 1.350 177.110 175.900 -0.234 0.000 1.131 130 Y CA -1.031 56.805 58.100 -0.440 0.000 1.281 130 Y CB -0.343 37.761 38.460 -0.594 0.000 1.013 130 Y HN -0.082 nan 8.280 nan 0.000 0.554 131 V N 0.471 120.347 119.914 -0.063 0.000 2.481 131 V HA 0.316 4.449 4.120 0.022 0.000 0.286 131 V C 0.200 176.158 176.094 -0.227 0.000 1.042 131 V CA -0.535 61.744 62.300 -0.034 0.000 0.928 131 V CB 1.597 33.452 31.823 0.053 0.000 0.986 131 V HN 0.003 nan 8.190 nan 0.000 0.462 132 T N 3.305 117.559 114.554 -0.501 0.000 2.812 132 T HA 0.487 4.849 4.350 0.022 0.000 0.282 132 T C -0.464 174.005 174.700 -0.384 0.000 0.990 132 T CA -0.364 61.366 62.100 -0.617 0.000 0.960 132 T CB 1.330 69.461 68.868 -1.228 0.000 0.948 132 T HN 0.652 nan 8.240 nan 0.000 0.438 133 S N 1.520 117.095 115.700 -0.209 0.000 2.673 133 S HA 0.376 4.859 4.470 0.022 0.000 0.256 133 S C 0.867 175.417 174.600 -0.083 0.000 1.141 133 S CA -0.508 57.629 58.200 -0.105 0.000 1.109 133 S CB 0.474 63.658 63.200 -0.027 0.000 1.101 133 S HN 0.710 nan 8.310 nan 0.000 0.471 134 S N 2.903 118.553 115.700 -0.085 0.000 2.502 134 S HA 0.428 4.911 4.470 0.022 0.000 0.215 134 S C 1.576 176.148 174.600 -0.046 0.000 1.009 134 S CA 0.737 58.896 58.200 -0.069 0.000 0.908 134 S CB 0.149 63.303 63.200 -0.077 0.000 0.801 134 S HN 1.948 nan 8.310 nan 0.000 0.505 135 G N 1.625 110.404 108.800 -0.035 0.000 2.234 135 G HA2 -0.239 3.734 3.960 0.022 0.000 0.235 135 G HA3 -0.239 3.734 3.960 0.022 0.000 0.235 135 G C -0.082 174.787 174.900 -0.050 0.000 0.997 135 G CA 0.083 45.167 45.100 -0.027 0.000 0.623 135 G HN 0.663 nan 8.290 nan 0.000 0.514 136 N N 0.719 119.379 118.700 -0.068 0.000 2.476 136 N HA 0.492 5.245 4.740 0.022 0.000 0.257 136 N C 1.331 176.787 175.510 -0.090 0.000 0.970 136 N CA -0.521 52.467 53.050 -0.103 0.000 0.938 136 N CB 1.110 39.532 38.487 -0.108 0.000 1.144 136 N HN 0.179 nan 8.380 nan 0.000 0.500 137 L N 2.873 124.035 121.223 -0.102 0.000 2.418 137 L HA 0.009 4.362 4.340 0.022 0.000 0.218 137 L C 1.917 178.730 176.870 -0.095 0.000 1.125 137 L CA 0.267 55.057 54.840 -0.083 0.000 0.835 137 L CB 0.139 42.160 42.059 -0.063 0.000 0.953 137 L HN 0.362 nan 8.230 nan 0.000 0.454 138 V N 0.277 120.131 119.914 -0.100 0.000 2.295 138 V HA -0.271 3.862 4.120 0.022 0.000 0.246 138 V C 2.788 178.862 176.094 -0.034 0.000 1.049 138 V CA 1.893 64.159 62.300 -0.057 0.000 1.024 138 V CB -0.931 30.871 31.823 -0.035 0.000 0.648 138 V HN 0.478 nan 8.190 nan 0.000 0.447 139 A N 0.201 123.000 122.820 -0.035 0.000 1.873 139 A HA -0.226 4.107 4.320 0.022 0.000 0.215 139 A C 1.956 179.558 177.584 0.030 0.000 1.186 139 A CA 2.066 54.102 52.037 -0.001 0.000 0.616 139 A CB -0.641 18.350 19.000 -0.015 0.000 0.823 139 A HN 0.533 nan 8.150 nan 0.000 0.442 140 D N -0.731 119.670 120.400 0.001 0.000 2.224 140 D HA -0.064 4.589 4.640 0.022 0.000 0.205 140 D C 1.935 178.253 176.300 0.031 0.000 0.965 140 D CA 0.763 54.786 54.000 0.039 0.000 0.852 140 D CB -0.250 40.543 40.800 -0.012 0.000 0.947 140 D HN 0.247 nan 8.370 nan 0.000 0.494 141 M N 0.217 119.785 119.600 -0.054 0.000 2.175 141 M HA -0.039 4.454 4.480 0.022 0.000 0.264 141 M C 2.026 178.289 176.300 -0.061 0.000 1.063 141 M CA 1.064 56.290 55.300 -0.123 0.000 1.119 141 M CB -0.619 31.917 32.600 -0.107 0.000 1.377 141 M HN 0.015 nan 8.290 nan 0.000 0.415 142 R N -0.762 119.740 120.500 0.003 0.000 2.091 142 R HA -0.181 4.172 4.340 0.022 0.000 0.238 142 R C 2.135 178.462 176.300 0.044 0.000 1.136 142 R CA 1.636 57.751 56.100 0.024 0.000 0.959 142 R CB -0.702 29.623 30.300 0.042 0.000 0.856 142 R HN 0.272 nan 8.270 nan 0.000 0.437 143 F N 2.460 122.396 119.950 -0.024 0.000 2.134 143 F HA -0.199 4.342 4.527 0.023 0.000 0.299 143 F C 1.729 177.547 175.800 0.030 0.000 1.097 143 F CA 1.497 59.518 58.000 0.035 0.000 1.264 143 F CB -0.191 38.847 39.000 0.063 0.000 1.001 143 F HN -0.050 nan 8.300 nan 0.000 0.479 144 N N 0.539 119.212 118.700 -0.045 0.000 2.166 144 N HA -0.153 4.600 4.740 0.022 0.000 0.186 144 N C 2.087 177.495 175.510 -0.170 0.000 1.019 144 N CA 1.687 54.583 53.050 -0.256 0.000 0.856 144 N CB -0.843 36.997 38.487 -1.078 0.000 0.993 144 N HN 0.274 nan 8.380 nan 0.000 0.426 145 V N 0.865 120.718 119.914 -0.102 0.000 2.287 145 V HA -0.174 3.959 4.120 0.022 0.000 0.248 145 V C 2.444 178.473 176.094 -0.108 0.000 1.053 145 V CA 1.172 63.476 62.300 0.006 0.000 1.027 145 V CB -0.558 31.273 31.823 0.014 0.000 0.646 145 V HN 0.066 nan 8.190 nan 0.000 0.447 146 V N -0.200 119.576 119.914 -0.230 0.000 2.287 146 V HA -0.247 3.886 4.120 0.022 0.000 0.248 146 V C 2.707 178.442 176.094 -0.598 0.000 1.053 146 V CA 2.025 64.079 62.300 -0.411 0.000 1.027 146 V CB -0.836 30.726 31.823 -0.435 0.000 0.646 146 V HN 0.421 nan 8.190 nan 0.000 0.447 147 R N 0.368 120.549 120.500 -0.532 0.000 2.096 147 R HA -0.169 4.184 4.340 0.022 0.000 0.240 147 R C 2.197 178.449 176.300 -0.079 0.000 1.139 147 R CA 1.837 57.781 56.100 -0.261 0.000 0.952 147 R CB -0.562 29.713 30.300 -0.043 0.000 0.854 147 R HN 0.562 nan 8.270 nan 0.000 0.436 148 E N -0.213 120.011 120.200 0.040 0.000 2.208 148 E HA -0.031 4.332 4.350 0.022 0.000 0.193 148 E C 2.003 178.592 176.600 -0.018 0.000 0.988 148 E CA 0.773 57.244 56.400 0.118 0.000 0.828 148 E CB -0.092 29.758 29.700 0.251 0.000 0.763 148 E HN 0.226 nan 8.360 nan 0.000 0.478 149 S N 1.204 116.831 115.700 -0.123 0.000 2.357 149 S HA -0.078 4.405 4.470 0.022 0.000 0.221 149 S C 1.743 176.211 174.600 -0.220 0.000 1.031 149 S CA 0.699 58.803 58.200 -0.159 0.000 0.982 149 S CB 0.023 63.111 63.200 -0.186 0.000 0.853 149 S HN 0.211 nan 8.310 nan 0.000 0.458 150 E N 1.795 121.758 120.200 -0.395 0.000 2.072 150 E HA -0.035 4.328 4.350 0.022 0.000 0.191 150 E C 2.337 178.830 176.600 -0.178 0.000 0.985 150 E CA 1.055 57.191 56.400 -0.440 0.000 0.801 150 E CB -0.487 28.547 29.700 -1.111 0.000 0.750 150 E HN 0.469 nan 8.360 nan 0.000 0.452 151 A N 1.511 124.280 122.820 -0.085 0.000 1.877 151 A HA -0.191 4.142 4.320 0.022 0.000 0.216 151 A C 2.237 179.827 177.584 0.009 0.000 1.186 151 A CA 1.697 53.756 52.037 0.036 0.000 0.620 151 A CB -0.502 18.561 19.000 0.105 0.000 0.822 151 A HN 0.112 nan 8.150 nan 0.000 0.443 152 R N -0.958 119.529 120.500 -0.022 0.000 2.115 152 R HA -0.098 4.255 4.340 0.022 0.000 0.230 152 R C 2.024 178.301 176.300 -0.037 0.000 1.111 152 R CA 1.363 57.443 56.100 -0.034 0.000 0.976 152 R CB -0.359 29.910 30.300 -0.052 0.000 0.870 152 R HN 0.461 nan 8.270 nan 0.000 0.445 153 L N 1.185 122.376 121.223 -0.052 0.000 2.046 153 L HA -0.201 4.152 4.340 0.022 0.000 0.208 153 L C 1.913 178.777 176.870 -0.010 0.000 1.077 153 L CA 1.828 56.643 54.840 -0.042 0.000 0.747 153 L CB -0.366 41.653 42.059 -0.067 0.000 0.896 153 L HN 0.220 nan 8.230 nan 0.000 0.432 154 Q N -1.356 118.446 119.800 0.004 0.000 2.079 154 Q HA -0.140 4.213 4.340 0.022 0.000 0.200 154 Q C 2.199 178.226 176.000 0.046 0.000 0.974 154 Q CA 1.657 57.481 55.803 0.036 0.000 0.840 154 Q CB -0.199 28.575 28.738 0.060 0.000 0.898 154 Q HN 0.456 nan 8.270 nan 0.000 0.430 155 V N 0.505 120.442 119.914 0.039 0.000 2.407 155 V HA -0.251 3.882 4.120 0.022 0.000 0.248 155 V C 2.135 178.268 176.094 0.065 0.000 1.055 155 V CA 1.869 64.200 62.300 0.051 0.000 1.049 155 V CB -0.421 31.418 31.823 0.028 0.000 0.662 155 V HN 0.296 nan 8.190 nan 0.000 0.455 156 S N -0.411 115.308 115.700 0.031 0.000 2.368 156 S HA -0.189 4.294 4.470 0.022 0.000 0.225 156 S C 2.091 176.742 174.600 0.085 0.000 1.030 156 S CA 1.467 59.685 58.200 0.029 0.000 0.999 156 S CB -0.287 62.901 63.200 -0.020 0.000 0.844 156 S HN 0.548 nan 8.310 nan 0.000 0.459 157 R N 0.827 121.365 120.500 0.063 0.000 2.073 157 R HA 0.013 4.366 4.340 0.022 0.000 0.234 157 R C 2.253 178.605 176.300 0.087 0.000 1.134 157 R CA 1.159 57.299 56.100 0.068 0.000 0.952 157 R CB -0.623 29.705 30.300 0.047 0.000 0.850 157 R HN 0.335 nan 8.270 nan 0.000 0.433 158 L N -0.487 120.788 121.223 0.087 0.000 2.079 158 L HA -0.248 4.105 4.340 0.022 0.000 0.210 158 L C 2.369 179.295 176.870 0.093 0.000 1.081 158 L CA 1.290 56.179 54.840 0.081 0.000 0.752 158 L CB -0.509 41.598 42.059 0.079 0.000 0.896 158 L HN 0.228 nan 8.230 nan 0.000 0.433 159 Y N 0.161 120.469 120.300 0.013 0.000 2.256 159 Y HA -0.254 4.320 4.550 0.040 0.000 0.288 159 Y C 2.439 178.346 175.900 0.010 0.000 1.155 159 Y CA 1.713 59.819 58.100 0.011 0.000 1.203 159 Y CB 0.024 38.487 38.460 0.004 0.000 0.980 159 Y HN 0.045 nan 8.280 nan 0.000 0.530 160 S N -0.191 115.586 115.700 0.129 0.000 2.575 160 S HA 0.100 4.583 4.470 0.022 0.000 0.215 160 S C 1.171 175.774 174.600 0.005 0.000 0.966 160 S CA 0.307 58.543 58.200 0.060 0.000 0.911 160 S CB -0.170 63.093 63.200 0.105 0.000 0.780 160 S HN 0.472 nan 8.310 nan 0.000 0.514 161 M N 0.684 120.281 119.600 -0.005 0.000 2.356 161 M HA 0.188 4.681 4.480 0.022 0.000 0.262 161 M C 0.478 176.762 176.300 -0.028 0.000 1.097 161 M CA 0.221 55.519 55.300 -0.004 0.000 0.991 161 M CB 0.969 33.580 32.600 0.019 0.000 1.450 161 M HN 0.052 nan 8.290 nan 0.000 0.495 162 T N -0.550 113.959 114.554 -0.074 0.000 2.868 162 T HA 0.304 4.667 4.350 0.022 0.000 0.306 162 T C -0.463 174.152 174.700 -0.141 0.000 1.224 162 T CA -0.479 61.569 62.100 -0.087 0.000 1.012 162 T CB 1.714 70.535 68.868 -0.078 0.000 1.221 162 T HN 0.260 nan 8.240 nan 0.000 0.499 163 E N 0.871 121.006 120.200 -0.108 0.000 2.526 163 E HA 0.120 4.483 4.350 0.022 0.000 0.208 163 E C -0.471 176.068 176.600 -0.101 0.000 0.997 163 E CA -0.305 56.025 56.400 -0.116 0.000 0.961 163 E CB 0.517 30.174 29.700 -0.070 0.000 1.030 163 E HN 0.508 nan 8.360 nan 0.000 0.483 164 D N 1.770 122.116 120.400 -0.091 0.000 2.358 164 D HA -0.037 4.616 4.640 0.022 0.000 0.258 164 D C 0.764 177.020 176.300 -0.072 0.000 1.223 164 D CA 0.272 54.232 54.000 -0.067 0.000 0.886 164 D CB 1.004 41.774 40.800 -0.050 0.000 1.120 164 D HN -0.060 nan 8.370 nan 0.000 0.482 165 E N 2.615 122.782 120.200 -0.054 0.000 2.274 165 E HA -0.046 4.317 4.350 0.022 0.000 0.194 165 E C 1.787 178.379 176.600 -0.013 0.000 0.996 165 E CA 0.382 56.762 56.400 -0.033 0.000 0.840 165 E CB -0.045 29.644 29.700 -0.018 0.000 0.772 165 E HN 0.726 nan 8.360 nan 0.000 0.491 166 G N 0.930 109.711 108.800 -0.031 0.000 2.404 166 G HA2 -0.185 3.787 3.960 0.022 0.000 0.215 166 G HA3 -0.185 3.787 3.960 0.022 0.000 0.215 166 G C 1.816 176.712 174.900 -0.007 0.000 1.174 166 G CA 0.782 45.861 45.100 -0.034 0.000 0.780 166 G HN 0.183 nan 8.290 nan 0.000 0.537 167 V N 0.817 120.722 119.914 -0.014 0.000 2.287 167 V HA -0.216 3.917 4.120 0.022 0.000 0.248 167 V C 2.914 179.033 176.094 0.042 0.000 1.053 167 V CA 2.154 64.460 62.300 0.011 0.000 1.027 167 V CB -0.521 31.297 31.823 -0.007 0.000 0.646 167 V HN 0.301 nan 8.190 nan 0.000 0.447 168 R N -0.205 120.302 120.500 0.012 0.000 2.115 168 R HA -0.178 4.175 4.340 0.022 0.000 0.230 168 R C 2.151 178.553 176.300 0.169 0.000 1.111 168 R CA 1.629 57.771 56.100 0.070 0.000 0.976 168 R CB -0.471 29.797 30.300 -0.052 0.000 0.870 168 R HN 0.586 nan 8.270 nan 0.000 0.445 169 D N 0.764 121.246 120.400 0.137 0.000 2.104 169 D HA -0.221 4.432 4.640 0.022 0.000 0.194 169 D C 1.850 178.318 176.300 0.280 0.000 0.994 169 D CA 1.363 55.484 54.000 0.202 0.000 0.830 169 D CB -0.006 40.892 40.800 0.165 0.000 0.959 169 D HN 0.080 nan 8.370 nan 0.000 0.452 170 M N -0.368 119.374 119.600 0.237 0.000 2.080 170 M HA -0.159 4.334 4.480 0.022 0.000 0.260 170 M C 2.101 178.517 176.300 0.194 0.000 1.068 170 M CA 1.300 56.753 55.300 0.255 0.000 1.109 170 M CB -0.112 32.590 32.600 0.170 0.000 1.342 170 M HN 0.115 nan 8.290 nan 0.000 0.405 171 L N -0.029 121.289 121.223 0.158 0.000 2.083 171 L HA -0.248 4.105 4.340 0.022 0.000 0.209 171 L C 2.357 179.281 176.870 0.091 0.000 1.083 171 L CA 1.452 56.372 54.840 0.134 0.000 0.752 171 L CB -0.731 41.444 42.059 0.194 0.000 0.899 171 L HN 0.306 nan 8.230 nan 0.000 0.433 172 K N -0.582 119.889 120.400 0.117 0.000 2.147 172 K HA -0.191 4.142 4.320 0.022 0.000 0.205 172 K C 2.031 178.600 176.600 -0.052 0.000 1.049 172 K CA 1.384 57.685 56.287 0.024 0.000 0.936 172 K CB -0.226 32.313 32.500 0.066 0.000 0.722 172 K HN 0.108 nan 8.250 nan 0.000 0.446 173 F N 1.653 121.462 119.950 -0.235 0.000 2.113 173 F HA -0.119 4.418 4.527 0.016 0.000 0.297 173 F C 1.662 177.285 175.800 -0.296 0.000 1.103 173 F CA 1.245 58.991 58.000 -0.423 0.000 1.248 173 F CB -0.133 38.377 39.000 -0.817 0.000 0.999 173 F HN -0.130 nan 8.300 nan 0.000 0.475 174 L N -0.215 120.890 121.223 -0.196 0.000 2.083 174 L HA -0.231 4.122 4.340 0.022 0.000 0.209 174 L C 2.493 179.198 176.870 -0.276 0.000 1.083 174 L CA 1.018 55.679 54.840 -0.299 0.000 0.752 174 L CB -0.819 41.156 42.059 -0.139 0.000 0.899 174 L HN 0.231 nan 8.230 nan 0.000 0.433 175 L N -0.256 120.850 121.223 -0.194 0.000 2.012 175 L HA -0.248 4.105 4.340 0.022 0.000 0.210 175 L C 2.908 179.635 176.870 -0.238 0.000 1.073 175 L CA 1.386 56.120 54.840 -0.176 0.000 0.748 175 L CB -0.746 41.222 42.059 -0.152 0.000 0.891 175 L HN 0.269 nan 8.230 nan 0.000 0.431 176 A N -0.319 122.317 122.820 -0.307 0.000 1.877 176 A HA -0.173 4.160 4.320 0.022 0.000 0.216 176 A C 2.338 179.674 177.584 -0.414 0.000 1.186 176 A CA 1.243 53.082 52.037 -0.330 0.000 0.620 176 A CB -0.379 18.416 19.000 -0.341 0.000 0.822 176 A HN 0.244 nan 8.150 nan 0.000 0.443 177 R N 0.126 120.269 120.500 -0.596 0.000 2.096 177 R HA -0.109 4.244 4.340 0.022 0.000 0.235 177 R C 1.768 177.672 176.300 -0.660 0.000 1.127 177 R CA 1.625 57.325 56.100 -0.667 0.000 0.968 177 R CB -0.799 29.093 30.300 -0.680 0.000 0.861 177 R HN 0.756 nan 8.270 nan 0.000 0.440 178 E N -0.429 119.543 120.200 -0.380 0.000 2.150 178 E HA -0.077 4.286 4.350 0.022 0.000 0.193 178 E C 1.749 178.260 176.600 -0.149 0.000 0.985 178 E CA 1.300 57.588 56.400 -0.186 0.000 0.814 178 E CB -0.045 29.611 29.700 -0.072 0.000 0.752 178 E HN 0.238 nan 8.360 nan 0.000 0.466 179 T N 0.897 115.340 114.554 -0.186 0.000 2.652 179 T HA -0.243 4.120 4.350 0.022 0.000 0.267 179 T C 1.879 176.495 174.700 -0.140 0.000 1.039 179 T CA 1.692 63.707 62.100 -0.141 0.000 1.153 179 T CB -0.234 68.546 68.868 -0.146 0.000 0.863 179 T HN 0.102 nan 8.240 nan 0.000 0.428 180 Q N 0.758 120.434 119.800 -0.206 0.000 2.061 180 Q HA -0.156 4.197 4.340 0.022 0.000 0.204 180 Q C 1.858 177.785 176.000 -0.122 0.000 0.984 180 Q CA 1.964 57.664 55.803 -0.171 0.000 0.846 180 Q CB -0.552 28.062 28.738 -0.207 0.000 0.902 180 Q HN 0.796 nan 8.270 nan 0.000 0.421 181 H N -0.680 118.268 119.070 -0.204 0.000 2.357 181 H HA -0.071 4.498 4.556 0.022 0.000 0.301 181 H C 2.206 177.390 175.328 -0.241 0.000 1.082 181 H CA 1.018 56.861 56.048 -0.341 0.000 1.342 181 H CB 0.157 29.831 29.762 -0.147 0.000 1.389 181 H HN 0.400 nan 8.280 nan 0.000 0.511 182 Q N 0.635 120.472 119.800 0.062 0.000 2.077 182 Q HA -0.181 4.172 4.340 0.022 0.000 0.206 182 Q C 2.456 178.471 176.000 0.024 0.000 0.989 182 Q CA 1.456 57.304 55.803 0.074 0.000 0.853 182 Q CB -0.074 28.676 28.738 0.020 0.000 0.907 182 Q HN 0.478 nan 8.270 nan 0.000 0.418 183 L N 0.590 121.792 121.223 -0.035 0.000 2.027 183 L HA -0.244 4.109 4.340 0.022 0.000 0.206 183 L C 2.807 179.647 176.870 -0.050 0.000 1.074 183 L CA 1.530 56.348 54.840 -0.037 0.000 0.745 183 L CB -0.676 41.352 42.059 -0.052 0.000 0.898 183 L HN 0.378 nan 8.230 nan 0.000 0.433 184 Q N -0.515 119.206 119.800 -0.132 0.000 2.124 184 Q HA -0.216 4.137 4.340 0.022 0.000 0.202 184 Q C 2.096 178.040 176.000 -0.093 0.000 0.977 184 Q CA 1.668 57.372 55.803 -0.165 0.000 0.850 184 Q CB -0.507 28.049 28.738 -0.304 0.000 0.901 184 Q HN 0.309 nan 8.270 nan 0.000 0.429 185 F N 0.993 120.913 119.950 -0.051 0.000 2.259 185 F HA 0.059 4.598 4.527 0.020 0.000 0.298 185 F C 2.301 178.066 175.800 -0.057 0.000 1.088 185 F CA 0.719 58.672 58.000 -0.079 0.000 1.358 185 F CB -0.453 38.481 39.000 -0.109 0.000 1.040 185 F HN 0.027 nan 8.300 nan 0.000 0.505 186 M N -0.376 119.303 119.600 0.131 0.000 2.117 186 M HA -0.210 4.283 4.480 0.022 0.000 0.262 186 M C 2.262 178.588 176.300 0.044 0.000 1.065 186 M CA 1.555 56.893 55.300 0.064 0.000 1.114 186 M CB -0.334 32.289 32.600 0.038 0.000 1.361 186 M HN -0.097 nan 8.290 nan 0.000 0.408 187 K N 0.976 121.401 120.400 0.042 0.000 2.026 187 K HA -0.054 4.279 4.320 0.022 0.000 0.208 187 K C 1.794 178.426 176.600 0.055 0.000 1.048 187 K CA 1.892 58.206 56.287 0.045 0.000 0.929 187 K CB -0.559 31.968 32.500 0.044 0.000 0.713 187 K HN 0.241 nan 8.250 nan 0.000 0.439 188 A N 0.790 123.644 122.820 0.057 0.000 1.877 188 A HA -0.244 4.089 4.320 0.022 0.000 0.216 188 A C 2.252 179.735 177.584 -0.168 0.000 1.186 188 A CA 1.932 53.932 52.037 -0.061 0.000 0.620 188 A CB -0.802 18.159 19.000 -0.065 0.000 0.822 188 A HN 0.611 nan 8.150 nan 0.000 0.443 189 Q N -0.306 119.454 119.800 -0.067 0.000 2.077 189 Q HA -0.269 4.084 4.340 0.022 0.000 0.206 189 Q C 1.945 177.930 176.000 -0.025 0.000 0.989 189 Q CA 2.141 57.913 55.803 -0.052 0.000 0.853 189 Q CB -0.210 28.524 28.738 -0.006 0.000 0.907 189 Q HN 0.792 nan 8.270 nan 0.000 0.418 190 E N 0.039 120.240 120.200 0.001 0.000 2.072 190 E HA -0.190 4.173 4.350 0.022 0.000 0.191 190 E C 1.978 178.592 176.600 0.023 0.000 0.985 190 E CA 1.230 57.640 56.400 0.017 0.000 0.801 190 E CB 0.019 29.733 29.700 0.024 0.000 0.750 190 E HN 0.475 nan 8.360 nan 0.000 0.452 191 E N 0.641 120.859 120.200 0.029 0.000 2.072 191 E HA -0.156 4.207 4.350 0.022 0.000 0.191 191 E C 2.183 178.813 176.600 0.050 0.000 0.985 191 E CA 0.685 57.124 56.400 0.064 0.000 0.801 191 E CB -0.027 29.770 29.700 0.161 0.000 0.750 191 E HN 0.222 nan 8.360 nan 0.000 0.452 192 L N 0.866 122.090 121.223 0.002 0.000 2.093 192 L HA -0.174 4.179 4.340 0.022 0.000 0.208 192 L C 2.244 179.203 176.870 0.148 0.000 1.085 192 L CA 1.113 56.006 54.840 0.088 0.000 0.755 192 L CB -0.215 41.840 42.059 -0.007 0.000 0.904 192 L HN 0.103 nan 8.230 nan 0.000 0.435 193 E N 0.008 120.254 120.200 0.077 0.000 2.106 193 E HA -0.233 4.130 4.350 0.022 0.000 0.192 193 E C 2.051 178.684 176.600 0.055 0.000 0.984 193 E CA 1.137 57.583 56.400 0.077 0.000 0.806 193 E CB 0.008 29.736 29.700 0.047 0.000 0.750 193 E HN 0.493 nan 8.360 nan 0.000 0.458 194 E N 0.647 120.864 120.200 0.029 0.000 2.153 194 E HA -0.197 4.166 4.350 0.022 0.000 0.194 194 E C 1.968 178.546 176.600 -0.036 0.000 0.988 194 E CA 0.942 57.345 56.400 0.005 0.000 0.811 194 E CB 0.055 29.760 29.700 0.008 0.000 0.746 194 E HN 0.061 nan 8.360 nan 0.000 0.466 195 K N -0.385 119.964 120.400 -0.085 0.000 2.098 195 K HA -0.075 4.258 4.320 0.022 0.000 0.203 195 K C 1.169 177.562 176.600 -0.346 0.000 1.051 195 K CA 0.987 57.108 56.287 -0.277 0.000 0.957 195 K CB 0.171 32.391 32.500 -0.467 0.000 0.738 195 K HN 0.100 nan 8.250 nan 0.000 0.447 196 Y N -0.671 119.641 120.300 0.020 0.000 2.498 196 Y HA 0.332 4.895 4.550 0.021 0.000 0.259 196 Y C 0.605 176.514 175.900 0.014 0.000 1.086 196 Y CA 0.343 58.453 58.100 0.017 0.000 1.287 196 Y CB 1.644 40.112 38.460 0.013 0.000 1.146 196 Y HN 0.230 nan 8.280 nan 0.000 0.523 197 G N -0.080 108.809 108.800 0.148 0.000 2.402 197 G HA2 -0.092 3.881 3.960 0.022 0.000 0.666 197 G HA3 -0.092 3.881 3.960 0.022 0.000 0.666 197 G C -0.300 174.650 174.900 0.082 0.000 1.402 197 G CA -0.463 44.695 45.100 0.096 0.000 0.920 197 G HN 0.003 nan 8.290 nan 0.000 0.651 198 I N 0.500 121.106 120.570 0.059 0.000 2.761 198 I HA 0.207 4.390 4.170 0.022 0.000 0.261 198 I C 1.057 177.201 176.117 0.045 0.000 1.198 198 I CA 0.130 61.460 61.300 0.050 0.000 1.482 198 I CB -0.118 37.907 38.000 0.043 0.000 1.100 198 I HN 0.455 nan 8.210 nan 0.000 0.445 199 I N 1.074 121.672 120.570 0.047 0.000 2.385 199 I HA 0.208 4.391 4.170 0.022 0.000 0.294 199 I C -0.132 176.005 176.117 0.033 0.000 0.988 199 I CA -0.502 60.820 61.300 0.036 0.000 1.265 199 I CB 1.065 39.087 38.000 0.036 0.000 1.388 199 I HN -0.375 nan 8.210 nan 0.000 0.480 200 V N 7.661 127.587 119.914 0.020 0.000 2.427 200 V HA 0.363 4.496 4.120 0.022 0.000 0.286 200 V C -1.799 174.295 176.094 -0.001 0.000 1.034 200 V CA -1.214 61.090 62.300 0.006 0.000 0.893 200 V CB 1.269 33.090 31.823 -0.003 0.000 0.982 200 V HN 0.687 nan 8.190 nan 0.000 0.452 201 P HA 0.321 nan 4.420 nan 0.000 0.276 201 P C 0.865 178.176 177.300 0.019 0.000 1.244 201 P CA -0.349 62.743 63.100 -0.013 0.000 0.801 201 P CB 0.898 32.581 31.700 -0.027 0.000 1.006 202 G N 0.398 109.225 108.800 0.044 0.000 2.920 202 G HA2 -0.055 3.918 3.960 0.022 0.000 0.208 202 G HA3 -0.055 3.918 3.960 0.022 0.000 0.208 202 G C 0.208 175.150 174.900 0.070 0.000 1.159 202 G CA 0.006 45.152 45.100 0.076 0.000 0.784 202 G HN 0.654 nan 8.290 nan 0.000 0.535 203 D N -0.438 119.995 120.400 0.055 0.000 2.772 203 D HA 0.162 4.815 4.640 0.022 0.000 0.272 203 D C 1.044 177.363 176.300 0.031 0.000 1.314 203 D CA -0.396 53.634 54.000 0.050 0.000 0.835 203 D CB 0.287 41.123 40.800 0.059 0.000 1.080 203 D HN 0.108 nan 8.370 nan 0.000 0.482 204 M N -0.268 119.349 119.600 0.028 0.000 2.414 204 M HA 0.162 4.655 4.480 0.022 0.000 0.357 204 M C 1.472 177.786 176.300 0.023 0.000 1.059 204 M CA -0.133 55.178 55.300 0.018 0.000 0.959 204 M CB 0.748 33.353 32.600 0.009 0.000 1.522 204 M HN 0.020 nan 8.290 nan 0.000 0.551 205 K N 1.219 121.640 120.400 0.034 0.000 2.147 205 K HA -0.124 4.209 4.320 0.022 0.000 0.205 205 K C 1.238 177.861 176.600 0.037 0.000 1.049 205 K CA 1.303 57.615 56.287 0.042 0.000 0.936 205 K CB 0.468 32.996 32.500 0.047 0.000 0.722 205 K HN 0.084 nan 8.250 nan 0.000 0.446 206 E N 0.140 120.357 120.200 0.029 0.000 2.481 206 E HA -0.013 4.350 4.350 0.022 0.000 0.195 206 E C 1.544 178.156 176.600 0.020 0.000 1.047 206 E CA 0.456 56.872 56.400 0.026 0.000 0.867 206 E CB 0.236 29.950 29.700 0.023 0.000 0.858 206 E HN 0.447 nan 8.360 nan 0.000 0.513 207 I N 0.920 121.495 120.570 0.008 0.000 2.810 207 I HA -0.052 4.131 4.170 0.022 0.000 0.262 207 I C 1.219 177.303 176.117 -0.054 0.000 1.131 207 I CA 0.033 61.322 61.300 -0.018 0.000 1.453 207 I CB 0.189 38.176 38.000 -0.022 0.000 1.161 207 I HN 0.009 nan 8.210 nan 0.000 0.444 208 E N 1.917 122.101 120.200 -0.027 0.000 2.422 208 E HA -0.070 4.293 4.350 0.022 0.000 0.260 208 E C -0.505 176.112 176.600 0.028 0.000 1.108 208 E CA -0.196 56.183 56.400 -0.035 0.000 0.943 208 E CB 0.328 30.047 29.700 0.031 0.000 0.961 208 E HN 0.206 nan 8.360 nan 0.000 0.443 209 H N 1.998 121.142 119.070 0.123 0.000 3.205 209 H HA 0.011 4.580 4.556 0.022 0.000 0.262 209 H C 0.983 176.394 175.328 0.139 0.000 1.333 209 H CA 0.170 56.311 56.048 0.154 0.000 1.499 209 H CB 0.349 30.283 29.762 0.287 0.000 1.609 209 H HN 0.666 nan 8.280 nan 0.000 0.498 210 S N 1.974 117.782 115.700 0.180 0.000 2.419 210 S HA -0.237 4.245 4.470 0.022 0.000 0.235 210 S C 1.717 176.346 174.600 0.048 0.000 1.019 210 S CA 1.249 59.517 58.200 0.113 0.000 0.982 210 S CB -0.047 63.192 63.200 0.065 0.000 0.789 210 S HN 0.790 nan 8.310 nan 0.000 0.490 211 E N 0.501 120.638 120.200 -0.105 0.000 2.209 211 E HA -0.168 4.195 4.350 0.022 0.000 0.196 211 E C 0.843 177.230 176.600 -0.355 0.000 0.993 211 E CA 1.030 57.234 56.400 -0.326 0.000 0.819 211 E CB -0.510 28.835 29.700 -0.591 0.000 0.745 211 E HN 0.693 nan 8.360 nan 0.000 0.477 212 F N 1.458 121.472 119.950 0.107 0.000 2.664 212 F HA 0.184 4.724 4.527 0.022 0.000 0.303 212 F C 2.158 178.027 175.800 0.114 0.000 1.092 212 F CA 0.296 58.357 58.000 0.102 0.000 1.305 212 F CB 0.550 39.607 39.000 0.095 0.000 1.054 212 F HN 0.066 nan 8.300 nan 0.000 0.565 213 S N -1.487 114.377 115.700 0.274 0.000 2.489 213 S HA -0.094 4.389 4.470 0.022 0.000 0.228 213 S C 0.851 175.510 174.600 0.099 0.000 0.995 213 S CA 0.928 59.255 58.200 0.211 0.000 0.934 213 S CB -0.503 62.846 63.200 0.248 0.000 0.771 213 S HN 0.450 nan 8.310 nan 0.000 0.522 214 H N -0.127 119.030 119.070 0.145 0.000 2.750 214 H HA 0.487 5.056 4.556 0.022 0.000 0.252 214 H C -0.957 174.524 175.328 0.256 0.000 1.176 214 H CA -0.355 55.804 56.048 0.185 0.000 0.987 214 H CB 0.902 30.706 29.762 0.069 0.000 1.810 214 H HN 0.189 nan 8.280 nan 0.000 0.630 215 V N 2.021 122.099 119.914 0.272 0.000 2.364 215 V HA 0.126 4.259 4.120 0.022 0.000 0.272 215 V C 0.264 176.444 176.094 0.143 0.000 1.036 215 V CA -0.651 61.776 62.300 0.212 0.000 0.880 215 V CB 1.571 33.507 31.823 0.188 0.000 0.991 215 V HN 0.291 nan 8.190 nan 0.000 0.460 216 L N 6.548 127.840 121.223 0.115 0.000 2.369 216 L HA 0.387 4.740 4.340 0.022 0.000 0.279 216 L C -0.002 176.826 176.870 -0.069 0.000 1.108 216 L CA 0.272 55.119 54.840 0.011 0.000 0.852 216 L CB 0.469 42.558 42.059 0.050 0.000 1.169 216 L HN 0.616 nan 8.230 nan 0.000 0.452 217 M N 4.848 124.425 119.600 -0.040 0.000 2.101 217 M HA 0.195 4.688 4.480 0.022 0.000 0.340 217 M C -0.229 176.004 176.300 -0.112 0.000 1.057 217 M CA -0.437 54.795 55.300 -0.112 0.000 0.984 217 M CB 1.160 33.798 32.600 0.064 0.000 1.560 217 M HN 0.433 nan 8.290 nan 0.000 0.435 218 N N 2.496 120.999 118.700 -0.329 0.000 2.739 218 N HA 0.145 4.898 4.740 0.022 0.000 0.266 218 N C -0.236 175.150 175.510 -0.207 0.000 1.168 218 N CA 0.171 53.103 53.050 -0.196 0.000 1.055 218 N CB -0.055 38.270 38.487 -0.270 0.000 1.393 218 N HN 0.455 nan 8.380 nan 0.000 0.514 219 F N -0.221 119.704 119.950 -0.040 0.000 2.615 219 F HA 0.179 4.719 4.527 0.022 0.000 0.297 219 F C 1.509 177.303 175.800 -0.009 0.000 1.124 219 F CA 0.134 58.117 58.000 -0.028 0.000 1.451 219 F CB 0.258 39.240 39.000 -0.031 0.000 1.103 219 F HN 0.242 nan 8.300 nan 0.000 0.569 220 S N 0.033 115.824 115.700 0.151 0.000 2.501 220 S HA 0.181 4.664 4.470 0.022 0.000 0.301 220 S C 0.565 175.209 174.600 0.073 0.000 1.096 220 S CA -0.788 57.473 58.200 0.101 0.000 1.063 220 S CB 0.865 64.121 63.200 0.092 0.000 1.042 220 S HN 0.298 nan 8.310 nan 0.000 0.494 221 D N 2.773 123.207 120.400 0.057 0.000 2.363 221 D HA 0.108 4.761 4.640 0.022 0.000 0.226 221 D C 0.952 177.286 176.300 0.055 0.000 1.020 221 D CA -0.003 54.026 54.000 0.048 0.000 0.892 221 D CB -0.774 40.047 40.800 0.035 0.000 0.900 221 D HN 0.503 nan 8.370 nan 0.000 0.531 222 G N 0.968 109.804 108.800 0.060 0.000 2.544 222 G HA2 0.212 4.184 3.960 0.022 0.000 0.242 222 G HA3 0.212 4.184 3.960 0.022 0.000 0.242 222 G C 0.317 175.265 174.900 0.081 0.000 1.247 222 G CA -0.053 45.082 45.100 0.060 0.000 0.840 222 G HN 0.234 nan 8.290 nan 0.000 0.578 223 D N -0.225 120.212 120.400 0.063 0.000 2.402 223 D HA 0.087 4.740 4.640 0.022 0.000 0.216 223 D C 1.768 178.085 176.300 0.030 0.000 1.128 223 D CA 0.299 54.338 54.000 0.065 0.000 0.833 223 D CB -0.051 40.770 40.800 0.035 0.000 0.971 223 D HN 0.436 nan 8.370 nan 0.000 0.503 224 G N 1.164 109.989 108.800 0.043 0.000 2.442 224 G HA2 -0.302 3.671 3.960 0.022 0.000 0.219 224 G HA3 -0.302 3.671 3.960 0.022 0.000 0.219 224 G C 1.590 176.518 174.900 0.046 0.000 1.141 224 G CA 1.280 46.395 45.100 0.025 0.000 0.763 224 G HN 0.447 nan 8.290 nan 0.000 0.554 225 S N -0.003 115.782 115.700 0.141 0.000 2.515 225 S HA 0.038 4.521 4.470 0.022 0.000 0.231 225 S C 1.923 176.637 174.600 0.190 0.000 0.987 225 S CA 1.352 59.726 58.200 0.290 0.000 0.936 225 S CB -0.101 63.283 63.200 0.306 0.000 0.766 225 S HN 0.444 nan 8.310 nan 0.000 0.528 226 K N 1.331 121.657 120.400 -0.123 0.000 2.360 226 K HA 0.076 4.409 4.320 0.022 0.000 0.201 226 K C 2.045 178.477 176.600 -0.280 0.000 1.046 226 K CA 0.840 56.764 56.287 -0.604 0.000 0.945 226 K CB -0.542 31.526 32.500 -0.719 0.000 0.750 226 K HN 0.511 nan 8.250 nan 0.000 0.464 227 A N 0.124 122.846 122.820 -0.164 0.000 2.070 227 A HA -0.111 4.222 4.320 0.022 0.000 0.220 227 A C 1.551 179.027 177.584 -0.180 0.000 1.159 227 A CA 0.980 52.903 52.037 -0.189 0.000 0.656 227 A CB -0.569 18.280 19.000 -0.251 0.000 0.800 227 A HN 0.342 nan 8.150 nan 0.000 0.453 228 F N 0.197 120.098 119.950 -0.082 0.000 2.407 228 F HA 0.053 4.593 4.527 0.021 0.000 0.299 228 F C 1.202 177.045 175.800 0.071 0.000 1.097 228 F CA 0.644 58.618 58.000 -0.044 0.000 1.422 228 F CB -0.093 38.764 39.000 -0.238 0.000 1.067 228 F HN 0.279 nan 8.300 nan 0.000 0.539 229 E N 0.215 120.522 120.200 0.179 0.000 2.480 229 E HA 0.186 4.549 4.350 0.022 0.000 0.258 229 E C 1.297 178.000 176.600 0.172 0.000 0.984 229 E CA 0.780 57.292 56.400 0.186 0.000 0.930 229 E CB 0.107 29.832 29.700 0.042 0.000 0.936 229 E HN 0.462 nan 8.360 nan 0.000 0.466 230 G N 3.527 112.458 108.800 0.220 0.000 2.205 230 G HA2 -0.337 3.636 3.960 0.022 0.000 0.261 230 G HA3 -0.337 3.636 3.960 0.022 0.000 0.261 230 G C 0.199 175.195 174.900 0.159 0.000 0.980 230 G CA 0.406 45.597 45.100 0.152 0.000 0.632 230 G HN 0.605 nan 8.290 nan 0.000 0.533 231 Q N -0.015 119.937 119.800 0.252 0.000 2.392 231 Q HA 0.455 4.808 4.340 0.022 0.000 0.262 231 Q C 0.312 176.416 176.000 0.173 0.000 1.003 231 Q CA -0.169 55.779 55.803 0.242 0.000 0.888 231 Q CB 1.694 30.640 28.738 0.347 0.000 1.260 231 Q HN 0.200 nan 8.270 nan 0.000 0.435 232 V N 2.352 122.311 119.914 0.075 0.000 2.432 232 V HA 0.256 4.389 4.120 0.022 0.000 0.271 232 V C 0.369 176.415 176.094 -0.081 0.000 1.046 232 V CA -0.347 61.935 62.300 -0.029 0.000 0.945 232 V CB 0.580 32.398 31.823 -0.008 0.000 0.992 232 V HN 0.859 nan 8.190 nan 0.000 0.471 233 A N 4.574 127.209 122.820 -0.308 0.000 2.327 233 A HA 0.300 4.633 4.320 0.022 0.000 0.255 233 A C 1.394 178.933 177.584 -0.076 0.000 1.099 233 A CA -0.165 51.681 52.037 -0.319 0.000 0.801 233 A CB 0.127 18.743 19.000 -0.640 0.000 1.062 233 A HN 0.889 nan 8.150 nan 0.000 0.496 234 K N -0.459 119.936 120.400 -0.007 0.000 2.280 234 K HA -0.149 4.184 4.320 0.022 0.000 0.202 234 K C 0.548 177.160 176.600 0.021 0.000 1.047 234 K CA 1.635 57.937 56.287 0.025 0.000 0.942 234 K CB -0.040 32.489 32.500 0.047 0.000 0.739 234 K HN 0.828 nan 8.250 nan 0.000 0.457 235 D N -1.606 118.810 120.400 0.028 0.000 2.328 235 D HA 0.037 4.690 4.640 0.022 0.000 0.226 235 D C 1.009 177.318 176.300 0.016 0.000 1.066 235 D CA 0.746 54.772 54.000 0.044 0.000 0.861 235 D CB 0.336 41.193 40.800 0.094 0.000 0.912 235 D HN 0.287 nan 8.370 nan 0.000 0.521 236 G N 0.154 108.948 108.800 -0.010 0.000 2.194 236 G HA2 -0.287 3.686 3.960 0.022 0.000 0.236 236 G HA3 -0.287 3.686 3.960 0.022 0.000 0.236 236 G C -0.005 174.852 174.900 -0.071 0.000 0.987 236 G CA 0.149 45.229 45.100 -0.033 0.000 0.635 236 G HN 0.586 nan 8.290 nan 0.000 0.520 237 E N 0.807 120.943 120.200 -0.105 0.000 2.204 237 E HA 0.574 4.937 4.350 0.022 0.000 0.276 237 E C 0.249 176.744 176.600 -0.174 0.000 0.974 237 E CA -0.853 55.422 56.400 -0.208 0.000 0.815 237 E CB 0.695 30.079 29.700 -0.526 0.000 1.119 237 E HN 0.260 nan 8.360 nan 0.000 0.393 238 K N 2.493 122.814 120.400 -0.131 0.000 2.237 238 K HA 0.163 4.496 4.320 0.022 0.000 0.270 238 K C -0.578 176.014 176.600 -0.013 0.000 1.015 238 K CA -0.323 55.920 56.287 -0.074 0.000 0.949 238 K CB 0.489 32.996 32.500 0.012 0.000 0.976 238 K HN 0.310 nan 8.250 nan 0.000 0.472 239 F N 1.187 121.248 119.950 0.186 0.000 2.443 239 F HA 0.047 4.587 4.527 0.022 0.000 0.353 239 F C 1.415 177.316 175.800 0.169 0.000 1.101 239 F CA -0.235 57.882 58.000 0.195 0.000 1.226 239 F CB 0.561 39.677 39.000 0.194 0.000 1.140 239 F HN 0.503 nan 8.300 nan 0.000 0.557 240 T N 0.100 114.874 114.554 0.366 0.000 2.923 240 T HA 0.557 4.920 4.350 0.022 0.000 0.281 240 T C -1.458 173.433 174.700 0.318 0.000 0.995 240 T CA -0.701 61.564 62.100 0.275 0.000 0.985 240 T CB 1.632 70.609 68.868 0.181 0.000 1.114 240 T HN 0.487 nan 8.240 nan 0.000 0.548 241 Y N 0.041 120.408 120.300 0.111 0.000 2.421 241 Y HA 0.491 5.054 4.550 0.021 0.000 0.339 241 Y C -0.756 175.173 175.900 0.049 0.000 0.996 241 Y CA -0.863 57.284 58.100 0.078 0.000 1.046 241 Y CB 2.092 40.598 38.460 0.076 0.000 1.226 241 Y HN 0.883 nan 8.280 nan 0.000 0.445 242 Q N 5.660 125.154 119.800 -0.510 0.000 2.381 242 Q HA 0.211 4.564 4.340 0.022 0.000 0.263 242 Q C 0.355 175.955 176.000 -0.667 0.000 1.030 242 Q CA -0.280 55.279 55.803 -0.407 0.000 0.772 242 Q CB 1.448 30.055 28.738 -0.218 0.000 1.232 242 Q HN 1.008 nan 8.270 nan 0.000 0.476 243 E N 3.135 123.064 120.200 -0.451 0.000 2.150 243 E HA -0.112 4.251 4.350 0.022 0.000 0.193 243 E C -0.359 176.101 176.600 -0.234 0.000 0.985 243 E CA 0.772 57.002 56.400 -0.283 0.000 0.814 243 E CB 0.443 30.155 29.700 0.020 0.000 0.752 243 E HN 0.521 nan 8.360 nan 0.000 0.466 244 N N 1.601 120.171 118.700 -0.216 0.000 2.746 244 N HA 0.251 5.004 4.740 0.022 0.000 0.250 244 N C -2.727 172.637 175.510 -0.243 0.000 1.146 244 N CA -1.225 51.703 53.050 -0.204 0.000 0.828 244 N CB 1.639 40.058 38.487 -0.113 0.000 1.158 244 N HN 0.006 nan 8.380 nan 0.000 0.519 245 P HA 0.014 nan 4.420 nan 0.000 0.267 245 P C -0.105 177.058 177.300 -0.228 0.000 1.200 245 P CA 0.419 63.274 63.100 -0.407 0.000 0.772 245 P CB 1.055 32.164 31.700 -0.985 0.000 0.855 246 E N 0.814 120.952 120.200 -0.104 0.000 2.191 246 E HA 0.480 4.843 4.350 0.022 0.000 0.274 246 E C -0.482 176.119 176.600 0.001 0.000 0.948 246 E CA -0.932 55.446 56.400 -0.037 0.000 0.802 246 E CB 1.932 31.629 29.700 -0.005 0.000 1.137 246 E HN 0.365 nan 8.360 nan 0.000 0.397 247 A N 3.465 126.293 122.820 0.013 0.000 2.343 247 A HA 0.260 4.593 4.320 0.022 0.000 0.305 247 A C 0.570 178.161 177.584 0.012 0.000 1.308 247 A CA -0.148 51.904 52.037 0.025 0.000 0.949 247 A CB -0.200 18.819 19.000 0.030 0.000 1.148 247 A HN 0.662 nan 8.150 nan 0.000 0.545 248 M N 2.469 122.070 119.600 0.002 0.000 2.371 248 M HA 0.150 4.642 4.480 0.022 0.000 0.246 248 M C 1.610 177.911 176.300 0.001 0.000 1.103 248 M CA 0.760 56.062 55.300 0.004 0.000 1.010 248 M CB 0.740 33.341 32.600 0.002 0.000 1.457 248 M HN 0.727 nan 8.290 nan 0.000 0.486 249 G N 0.424 109.223 108.800 -0.003 0.000 3.233 249 G HA2 0.478 4.451 3.960 0.022 0.000 0.234 249 G HA3 0.478 4.451 3.960 0.022 0.000 0.234 249 G C 0.715 175.619 174.900 0.007 0.000 1.137 249 G CA 0.276 45.376 45.100 -0.001 0.000 0.763 249 G HN 0.575 nan 8.290 nan 0.000 0.549 250 G N -0.095 108.710 108.800 0.009 0.000 2.828 250 G HA2 -0.199 3.774 3.960 0.022 0.000 0.463 250 G HA3 -0.199 3.774 3.960 0.022 0.000 0.463 250 G C -0.354 174.556 174.900 0.016 0.000 1.394 250 G CA -0.480 44.626 45.100 0.011 0.000 0.862 250 G HN 0.487 nan 8.290 nan 0.000 0.540 251 I N 2.573 123.155 120.570 0.021 0.000 2.304 251 I HA 0.281 4.464 4.170 0.022 0.000 0.291 251 I C -1.291 174.856 176.117 0.051 0.000 1.018 251 I CA -1.596 59.723 61.300 0.032 0.000 1.260 251 I CB 1.252 39.272 38.000 0.034 0.000 1.390 251 I HN 0.394 nan 8.210 nan 0.000 0.475 252 P HA 0.135 nan 4.420 nan 0.000 0.272 252 P C -0.676 176.700 177.300 0.127 0.000 1.223 252 P CA 0.052 63.193 63.100 0.068 0.000 0.784 252 P CB 0.649 32.371 31.700 0.036 0.000 0.923 253 H N 1.611 120.680 119.070 -0.001 0.000 2.895 253 H HA 0.318 4.887 4.556 0.022 0.000 0.282 253 H C -0.837 174.491 175.328 -0.000 0.000 1.338 253 H CA -0.366 55.682 56.048 0.000 0.000 1.595 253 H CB 0.122 29.884 29.762 0.001 0.000 1.771 253 H HN 0.267 nan 8.280 nan 0.000 0.573 254 I N 2.703 123.226 120.570 -0.079 0.000 2.581 254 I HA 0.102 4.285 4.170 0.022 0.000 0.288 254 I C 0.855 176.906 176.117 -0.111 0.000 1.047 254 I CA -0.292 60.976 61.300 -0.054 0.000 1.374 254 I CB 1.030 39.004 38.000 -0.044 0.000 1.423 254 I HN 0.256 nan 8.210 nan 0.000 0.549 255 K N 6.427 126.805 120.400 -0.038 0.000 2.416 255 K HA 0.216 4.549 4.320 0.022 0.000 0.283 255 K C -2.162 174.408 176.600 -0.050 0.000 1.037 255 K CA -1.245 55.023 56.287 -0.032 0.000 0.995 255 K CB 0.419 32.922 32.500 0.004 0.000 0.938 255 K HN 0.262 nan 8.250 nan 0.000 0.475 256 P HA -0.004 nan 4.420 nan 0.000 0.266 256 P C -0.249 177.033 177.300 -0.030 0.000 1.193 256 P CA -0.218 62.856 63.100 -0.044 0.000 0.770 256 P CB 0.651 32.330 31.700 -0.035 0.000 0.836 257 G N 1.088 109.869 108.800 -0.031 0.000 2.634 257 G HA2 0.066 4.039 3.960 0.022 0.000 0.255 257 G HA3 0.066 4.039 3.960 0.022 0.000 0.255 257 G C -0.297 174.581 174.900 -0.037 0.000 1.205 257 G CA -0.426 44.654 45.100 -0.033 0.000 0.884 257 G HN 0.574 nan 8.290 nan 0.000 0.549 258 D N 0.606 120.981 120.400 -0.042 0.000 2.488 258 D HA 0.013 4.665 4.640 0.022 0.000 0.238 258 D C -1.113 175.136 176.300 -0.085 0.000 1.138 258 D CA -1.028 52.941 54.000 -0.052 0.000 0.873 258 D CB 1.457 42.227 40.800 -0.050 0.000 1.183 258 D HN -0.059 nan 8.370 nan 0.000 0.458 259 P HA -0.103 nan 4.420 nan 0.000 0.218 259 P C 1.012 178.121 177.300 -0.319 0.000 1.146 259 P CA 1.020 64.036 63.100 -0.140 0.000 0.813 259 P CB 0.162 31.813 31.700 -0.082 0.000 0.778 260 R N -0.893 119.461 120.500 -0.244 0.000 2.241 260 R HA -0.020 4.333 4.340 0.022 0.000 0.224 260 R C 1.843 177.955 176.300 -0.313 0.000 1.101 260 R CA 0.749 56.678 56.100 -0.285 0.000 0.995 260 R CB -0.667 29.570 30.300 -0.104 0.000 0.870 260 R HN 0.298 nan 8.270 nan 0.000 0.463 261 L N -0.599 120.478 121.223 -0.244 0.000 2.418 261 L HA 0.017 4.370 4.340 0.022 0.000 0.218 261 L C 0.043 176.857 176.870 -0.093 0.000 1.125 261 L CA 0.112 54.886 54.840 -0.110 0.000 0.835 261 L CB -0.261 41.755 42.059 -0.072 0.000 0.953 261 L HN 0.347 nan 8.230 nan 0.000 0.454 262 H N -0.253 118.725 119.070 -0.154 0.000 2.756 262 H HA -0.134 4.435 4.556 0.022 0.000 0.315 262 H C -0.184 174.829 175.328 -0.525 0.000 1.210 262 H CA 0.184 55.983 56.048 -0.415 0.000 1.150 262 H CB -1.930 27.598 29.762 -0.391 0.000 1.463 262 H HN 0.356 nan 8.280 nan 0.000 0.427 263 N N 1.521 120.113 118.700 -0.181 0.000 3.178 263 N HA 0.038 4.791 4.740 0.022 0.000 0.300 263 N C -0.027 175.511 175.510 0.047 0.000 1.242 263 N CA 0.084 53.089 53.050 -0.075 0.000 1.192 263 N CB -0.269 38.197 38.487 -0.034 0.000 1.463 263 N HN 0.524 nan 8.380 nan 0.000 0.539 264 H N 0.591 119.677 119.070 0.027 0.000 3.015 264 H HA 0.092 4.661 4.556 0.022 0.000 0.268 264 H C 0.588 175.920 175.328 0.007 0.000 1.113 264 H CA 0.016 56.075 56.048 0.018 0.000 1.479 264 H CB 0.761 30.541 29.762 0.031 0.000 1.493 264 H HN 0.348 nan 8.280 nan 0.000 0.486 265 Q N 2.744 122.614 119.800 0.116 0.000 2.149 265 Q HA 0.218 4.571 4.340 0.022 0.000 0.221 265 Q C 0.726 176.745 176.000 0.032 0.000 0.807 265 Q CA -0.019 55.816 55.803 0.054 0.000 1.000 265 Q CB 1.757 30.511 28.738 0.025 0.000 1.157 265 Q HN 0.949 nan 8.270 nan 0.000 0.487 266 G N 0.000 108.819 108.800 0.032 0.000 5.446 266 G HA2 0.000 3.973 3.960 0.022 0.000 0.244 266 G HA3 0.000 3.973 3.960 0.022 0.000 0.244 266 G CA 0.000 45.107 45.100 0.011 0.000 0.502 266 G HN 0.000 nan 8.290 nan 0.000 0.925