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 1buh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLDTX XXXXXXTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVP 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 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.475 32.600 -0.208 0.000 1.302 2 E N 0.036 120.201 120.200 -0.058 0.000 2.482 2 E HA 0.133 4.348 4.350 -0.225 0.000 0.196 2 E C 1.382 177.889 176.600 -0.156 0.000 1.047 2 E CA 0.670 57.017 56.400 -0.088 0.000 0.869 2 E CB -0.340 29.316 29.700 -0.075 0.000 0.836 2 E HN 0.521 nan 8.360 nan 0.000 0.520 3 N N 0.188 118.721 118.700 -0.277 0.000 2.461 3 N HA -0.039 4.565 4.740 -0.225 0.000 0.188 3 N C -0.709 174.350 175.510 -0.751 0.000 1.134 3 N CA 0.123 52.873 53.050 -0.499 0.000 0.878 3 N CB 0.241 38.372 38.487 -0.594 0.000 0.972 3 N HN 0.031 nan 8.380 nan 0.000 0.456 4 F N 1.986 121.870 119.950 -0.109 0.000 2.313 4 F HA 0.387 4.781 4.527 -0.222 0.000 0.369 4 F C 0.668 176.400 175.800 -0.112 0.000 1.109 4 F CA -0.543 57.390 58.000 -0.113 0.000 1.132 4 F CB 0.942 39.858 39.000 -0.139 0.000 1.291 4 F HN -0.170 nan 8.300 nan 0.000 0.496 5 Q N 1.451 121.247 119.800 -0.006 0.000 2.427 5 Q HA 0.428 4.633 4.340 -0.225 0.000 0.232 5 Q C -0.075 175.922 176.000 -0.005 0.000 1.018 5 Q CA -1.299 54.491 55.803 -0.021 0.000 0.965 5 Q CB 1.095 29.801 28.738 -0.053 0.000 1.232 5 Q HN 0.363 nan 8.270 nan 0.000 0.510 6 K N -0.120 120.270 120.400 -0.017 0.000 3.156 6 K HA -0.159 4.026 4.320 -0.225 0.000 0.266 6 K C -1.065 175.533 176.600 -0.003 0.000 0.966 6 K CA -0.004 56.274 56.287 -0.015 0.000 0.719 6 K CB -1.755 30.730 32.500 -0.026 0.000 1.333 6 K HN 0.300 nan 8.250 nan 0.000 0.468 7 V N 1.279 121.192 119.914 -0.001 0.000 2.405 7 V HA 0.117 4.101 4.120 -0.225 0.000 0.264 7 V C 0.665 176.799 176.094 0.066 0.000 1.048 7 V CA -0.032 62.273 62.300 0.009 0.000 0.966 7 V CB 1.159 32.935 31.823 -0.079 0.000 1.015 7 V HN 0.245 nan 8.190 nan 0.000 0.477 8 E N 4.489 124.762 120.200 0.123 0.000 2.195 8 E HA 0.339 4.554 4.350 -0.225 0.000 0.271 8 E C -0.593 176.172 176.600 0.276 0.000 0.923 8 E CA -0.949 55.546 56.400 0.159 0.000 0.790 8 E CB 1.646 31.399 29.700 0.089 0.000 1.155 8 E HN 0.608 nan 8.360 nan 0.000 0.402 9 K N 5.033 125.589 120.400 0.261 0.000 2.349 9 K HA 0.151 4.336 4.320 -0.225 0.000 0.288 9 K C 0.770 177.391 176.600 0.035 0.000 1.058 9 K CA -0.102 56.260 56.287 0.125 0.000 0.953 9 K CB 0.514 33.061 32.500 0.077 0.000 0.997 9 K HN 0.581 nan 8.250 nan 0.000 0.477 10 I N 2.274 122.835 120.570 -0.015 0.000 2.385 10 I HA 0.097 4.132 4.170 -0.225 0.000 0.244 10 I C 1.256 177.368 176.117 -0.009 0.000 1.089 10 I CA 0.688 62.004 61.300 0.027 0.000 1.410 10 I CB 0.282 38.326 38.000 0.073 0.000 1.117 10 I HN 0.835 nan 8.210 nan 0.000 0.429 11 G N 0.435 109.197 108.800 -0.063 0.000 2.500 11 G HA2 0.361 4.186 3.960 -0.225 0.000 0.299 11 G HA3 0.361 4.186 3.960 -0.225 0.000 0.299 11 G C -1.742 173.132 174.900 -0.044 0.000 1.242 11 G CA -0.497 44.579 45.100 -0.039 0.000 0.859 11 G HN 0.120 nan 8.290 nan 0.000 0.481 12 E N 0.161 120.370 120.200 0.015 0.000 2.265 12 E HA 0.528 4.742 4.350 -0.225 0.000 0.262 12 E C 0.064 176.736 176.600 0.120 0.000 0.889 12 E CA -0.793 55.678 56.400 0.118 0.000 0.789 12 E CB 2.087 31.880 29.700 0.155 0.000 1.221 12 E HN 0.747 nan 8.360 nan 0.000 0.414 13 G N 0.914 109.780 108.800 0.111 0.000 2.535 13 G HA2 0.202 4.027 3.960 -0.225 0.000 0.282 13 G HA3 0.202 4.027 3.960 -0.225 0.000 0.282 13 G C 0.926 175.884 174.900 0.097 0.000 1.350 13 G CA 0.066 45.194 45.100 0.046 0.000 1.039 13 G HN 0.482 nan 8.290 nan 0.000 0.509 14 T N -3.491 111.019 114.554 -0.073 0.000 3.100 14 T HA 0.067 4.281 4.350 -0.225 0.000 0.253 14 T C 1.402 176.027 174.700 -0.125 0.000 1.118 14 T CA 0.850 62.882 62.100 -0.112 0.000 1.058 14 T CB -0.174 68.523 68.868 -0.285 0.000 0.953 14 T HN 0.355 nan 8.240 nan 0.000 0.515 15 Y N 1.625 121.891 120.300 -0.057 0.000 2.464 15 Y HA 0.595 5.008 4.550 -0.228 0.000 0.288 15 Y C 1.672 177.266 175.900 -0.511 0.000 1.133 15 Y CA -0.367 57.592 58.100 -0.235 0.000 1.223 15 Y CB 0.082 38.391 38.460 -0.253 0.000 1.187 15 Y HN 0.506 nan 8.280 nan 0.000 0.539 16 G N -1.109 107.389 108.800 -0.503 0.000 2.561 16 G HA2 0.455 4.280 3.960 -0.225 0.000 0.310 16 G HA3 0.455 4.280 3.960 -0.225 0.000 0.310 16 G C -1.779 172.705 174.900 -0.693 0.000 1.292 16 G CA -0.679 43.836 45.100 -0.975 0.000 0.811 16 G HN -0.195 nan 8.290 nan 0.000 0.482 17 V N -0.192 119.441 119.914 -0.469 0.000 2.686 17 V HA 0.572 4.557 4.120 -0.225 0.000 0.295 17 V C 0.165 176.081 176.094 -0.296 0.000 1.057 17 V CA -0.541 61.596 62.300 -0.272 0.000 1.012 17 V CB 1.332 32.995 31.823 -0.267 0.000 1.006 17 V HN 0.555 nan 8.190 nan 0.000 0.477 18 V N 3.898 123.610 119.914 -0.338 0.000 2.495 18 V HA 0.542 4.527 4.120 -0.225 0.000 0.298 18 V C -0.962 174.906 176.094 -0.376 0.000 1.031 18 V CA -0.630 61.564 62.300 -0.176 0.000 0.871 18 V CB 1.303 33.151 31.823 0.041 0.000 0.988 18 V HN 0.756 nan 8.190 nan 0.000 0.432 19 Y N 1.905 122.257 120.300 0.088 0.000 2.598 19 Y HA 0.614 5.030 4.550 -0.223 0.000 0.340 19 Y C 0.101 176.024 175.900 0.038 0.000 1.038 19 Y CA -1.109 57.028 58.100 0.063 0.000 1.100 19 Y CB 1.747 40.239 38.460 0.054 0.000 1.281 19 Y HN 0.464 nan 8.280 nan 0.000 0.488 20 K N 1.327 121.848 120.400 0.202 0.000 2.206 20 K HA 0.864 5.049 4.320 -0.225 0.000 0.264 20 K C -1.152 175.459 176.600 0.018 0.000 0.967 20 K CA -0.336 55.994 56.287 0.071 0.000 0.844 20 K CB 0.970 33.481 32.500 0.017 0.000 1.099 20 K HN 0.862 nan 8.250 nan 0.000 0.441 21 A N 3.268 126.061 122.820 -0.045 0.000 2.504 21 A HA 0.755 4.940 4.320 -0.225 0.000 0.285 21 A C -1.510 176.069 177.584 -0.009 0.000 1.261 21 A CA -0.821 51.216 52.037 -0.000 0.000 0.741 21 A CB 1.558 20.589 19.000 0.051 0.000 1.327 21 A HN 0.667 nan 8.150 nan 0.000 0.441 22 R N 0.647 121.181 120.500 0.057 0.000 2.532 22 R HA 0.356 4.560 4.340 -0.225 0.000 0.297 22 R C -1.214 175.115 176.300 0.049 0.000 0.984 22 R CA -0.451 55.663 56.100 0.023 0.000 0.884 22 R CB 1.042 31.325 30.300 -0.029 0.000 1.182 22 R HN 0.742 nan 8.270 nan 0.000 0.442 23 N N 3.588 122.305 118.700 0.028 0.000 2.401 23 N HA 0.005 4.610 4.740 -0.225 0.000 0.255 23 N C 0.448 175.863 175.510 -0.158 0.000 1.110 23 N CA 0.257 53.232 53.050 -0.126 0.000 0.949 23 N CB 1.068 39.535 38.487 -0.034 0.000 1.110 23 N HN 0.709 nan 8.380 nan 0.000 0.490 24 K N 3.285 123.552 120.400 -0.222 0.000 2.113 24 K HA -0.162 4.023 4.320 -0.225 0.000 0.208 24 K C 1.348 177.870 176.600 -0.130 0.000 1.047 24 K CA 1.081 57.273 56.287 -0.157 0.000 0.928 24 K CB 0.172 32.572 32.500 -0.167 0.000 0.716 24 K HN 0.421 nan 8.250 nan 0.000 0.446 25 L N 0.457 121.588 121.223 -0.153 0.000 2.023 25 L HA -0.131 4.074 4.340 -0.225 0.000 0.205 25 L C 2.622 179.446 176.870 -0.076 0.000 1.073 25 L CA 2.216 56.990 54.840 -0.109 0.000 0.745 25 L CB -0.707 41.282 42.059 -0.117 0.000 0.900 25 L HN 0.441 nan 8.230 nan 0.000 0.435 26 T N -4.752 109.760 114.554 -0.070 0.000 3.031 26 T HA 0.238 4.453 4.350 -0.225 0.000 0.254 26 T C 1.476 176.154 174.700 -0.037 0.000 1.060 26 T CA 0.524 62.599 62.100 -0.041 0.000 1.135 26 T CB 0.067 68.922 68.868 -0.022 0.000 0.896 26 T HN 0.427 nan 8.240 nan 0.000 0.472 27 G N 1.404 110.176 108.800 -0.045 0.000 2.132 27 G HA2 -0.189 3.635 3.960 -0.225 0.000 0.234 27 G HA3 -0.189 3.635 3.960 -0.225 0.000 0.234 27 G C -0.329 174.552 174.900 -0.033 0.000 0.989 27 G CA 0.083 45.159 45.100 -0.041 0.000 0.676 27 G HN 0.703 nan 8.290 nan 0.000 0.522 28 E N -0.467 119.721 120.200 -0.020 0.000 2.250 28 E HA 0.587 4.802 4.350 -0.225 0.000 0.265 28 E C 0.695 177.280 176.600 -0.026 0.000 1.033 28 E CA -0.636 55.756 56.400 -0.013 0.000 0.888 28 E CB 1.924 31.634 29.700 0.016 0.000 1.151 28 E HN 0.488 nan 8.360 nan 0.000 0.412 29 V N -0.058 119.814 119.914 -0.070 0.000 2.686 29 V HA 0.543 4.528 4.120 -0.225 0.000 0.295 29 V C 0.049 176.098 176.094 -0.074 0.000 1.057 29 V CA -0.628 61.571 62.300 -0.169 0.000 1.012 29 V CB 1.114 32.659 31.823 -0.462 0.000 1.006 29 V HN 0.426 nan 8.190 nan 0.000 0.477 30 V N 1.619 121.485 119.914 -0.079 0.000 3.182 30 V HA 0.942 4.927 4.120 -0.225 0.000 0.308 30 V C -0.382 175.663 176.094 -0.082 0.000 1.240 30 V CA -0.103 62.183 62.300 -0.024 0.000 1.063 30 V CB 2.525 34.364 31.823 0.026 0.000 1.076 30 V HN 1.460 nan 8.190 nan 0.000 0.446 31 A N 3.006 125.657 122.820 -0.282 0.000 2.350 31 A HA 0.936 5.121 4.320 -0.225 0.000 0.324 31 A C -1.422 175.828 177.584 -0.557 0.000 1.118 31 A CA -0.542 51.201 52.037 -0.491 0.000 0.783 31 A CB 1.188 19.555 19.000 -1.055 0.000 1.236 31 A HN 0.735 nan 8.150 nan 0.000 0.457 32 L N 0.957 122.093 121.223 -0.144 0.000 2.341 32 L HA 0.678 4.883 4.340 -0.225 0.000 0.267 32 L C -0.124 176.972 176.870 0.376 0.000 1.009 32 L CA -0.739 54.165 54.840 0.106 0.000 0.819 32 L CB 2.338 44.470 42.059 0.122 0.000 1.323 32 L HN 0.769 nan 8.230 nan 0.000 0.425 33 K N 2.281 122.935 120.400 0.425 0.000 2.578 33 K HA 0.280 4.465 4.320 -0.225 0.000 0.250 33 K C -1.130 175.555 176.600 0.142 0.000 0.955 33 K CA -0.681 55.786 56.287 0.301 0.000 0.825 33 K CB 1.552 34.213 32.500 0.269 0.000 1.151 33 K HN 0.438 nan 8.250 nan 0.000 0.432 34 K N 7.113 127.556 120.400 0.071 0.000 2.250 34 K HA 0.235 4.419 4.320 -0.225 0.000 0.280 34 K C -0.782 175.648 176.600 -0.283 0.000 1.098 34 K CA -0.424 55.720 56.287 -0.238 0.000 0.916 34 K CB 0.245 32.649 32.500 -0.160 0.000 1.209 34 K HN 0.609 nan 8.250 nan 0.000 0.461 35 I N 4.669 125.057 120.570 -0.304 0.000 2.297 35 I HA 0.219 4.254 4.170 -0.225 0.000 0.291 35 I C 0.588 176.529 176.117 -0.293 0.000 1.033 35 I CA -0.634 60.465 61.300 -0.334 0.000 1.253 35 I CB 0.931 38.702 38.000 -0.382 0.000 1.396 35 I HN 0.365 nan 8.210 nan 0.000 0.476 36 R N 5.585 125.933 120.500 -0.253 0.000 2.345 36 R HA 0.125 4.330 4.340 -0.225 0.000 0.331 36 R C -0.346 175.877 176.300 -0.130 0.000 1.067 36 R CA -0.504 55.503 56.100 -0.155 0.000 0.962 36 R CB 0.286 30.531 30.300 -0.093 0.000 0.987 36 R HN 0.504 nan 8.270 nan 0.000 0.451 37 L N 6.297 127.468 121.223 -0.087 0.000 2.423 37 L HA 0.089 4.294 4.340 -0.225 0.000 0.249 37 L C 0.383 177.253 176.870 0.000 0.000 1.276 37 L CA 0.390 55.199 54.840 -0.051 0.000 1.199 37 L CB 0.338 42.383 42.059 -0.023 0.000 1.407 37 L HN 0.702 nan 8.230 nan 0.000 0.410 38 D N 0.037 120.434 120.400 -0.006 0.000 2.077 38 D HA -0.051 4.454 4.640 -0.225 0.000 0.196 38 D C 0.839 177.154 176.300 0.025 0.000 0.986 38 D CA 1.135 55.146 54.000 0.017 0.000 0.829 38 D CB 0.446 41.257 40.800 0.018 0.000 0.983 38 D HN 0.470 nan 8.370 nan 0.000 0.453 48 A N 1.591 124.339 122.820 -0.119 0.000 2.076 48 A HA 0.277 4.462 4.320 -0.225 0.000 0.163 48 A C 1.171 178.633 177.584 -0.203 0.000 2.134 48 A CA 0.007 51.926 52.037 -0.196 0.000 1.550 48 A CB -0.840 18.055 19.000 -0.174 0.000 1.518 48 A HN 0.642 nan 8.150 nan 0.000 0.301 49 I N 0.114 120.603 120.570 -0.135 0.000 2.296 49 I HA -0.045 3.990 4.170 -0.225 0.000 0.242 49 I C 2.493 178.566 176.117 -0.073 0.000 1.087 49 I CA 0.995 62.233 61.300 -0.103 0.000 1.393 49 I CB -0.366 37.572 38.000 -0.104 0.000 1.093 49 I HN 0.233 nan 8.210 nan 0.000 0.421 50 R N 0.732 121.196 120.500 -0.060 0.000 2.127 50 R HA -0.216 3.988 4.340 -0.225 0.000 0.238 50 R C 2.171 178.438 176.300 -0.054 0.000 1.134 50 R CA 1.525 57.601 56.100 -0.040 0.000 0.975 50 R CB -0.170 30.112 30.300 -0.030 0.000 0.865 50 R HN 0.415 nan 8.270 nan 0.000 0.447 51 E N 0.524 120.674 120.200 -0.084 0.000 2.112 51 E HA -0.105 4.109 4.350 -0.225 0.000 0.190 51 E C 1.716 178.253 176.600 -0.104 0.000 0.979 51 E CA 0.748 57.090 56.400 -0.096 0.000 0.814 51 E CB 0.122 29.748 29.700 -0.124 0.000 0.762 51 E HN 0.290 nan 8.360 nan 0.000 0.460 52 I N 0.375 120.869 120.570 -0.127 0.000 2.617 52 I HA -0.138 3.897 4.170 -0.225 0.000 0.256 52 I C 2.152 178.236 176.117 -0.055 0.000 1.167 52 I CA 0.328 61.558 61.300 -0.116 0.000 1.469 52 I CB 0.020 37.932 38.000 -0.146 0.000 1.098 52 I HN 0.029 nan 8.210 nan 0.000 0.436 53 S N 1.060 116.737 115.700 -0.038 0.000 2.402 53 S HA -0.037 4.297 4.470 -0.225 0.000 0.229 53 S C 1.963 176.556 174.600 -0.013 0.000 1.021 53 S CA 1.027 59.221 58.200 -0.009 0.000 0.974 53 S CB -0.228 62.972 63.200 0.001 0.000 0.800 53 S HN 0.384 nan 8.310 nan 0.000 0.484 54 L N 1.028 122.235 121.223 -0.028 0.000 2.353 54 L HA -0.016 4.189 4.340 -0.225 0.000 0.220 54 L C 1.738 178.589 176.870 -0.031 0.000 1.133 54 L CA 0.712 55.534 54.840 -0.030 0.000 0.798 54 L CB -0.502 41.533 42.059 -0.040 0.000 0.922 54 L HN 0.313 nan 8.230 nan 0.000 0.445 55 L N -0.560 120.645 121.223 -0.029 0.000 2.465 55 L HA -0.130 4.075 4.340 -0.225 0.000 0.224 55 L C 2.132 179.002 176.870 -0.000 0.000 1.145 55 L CA 0.712 55.540 54.840 -0.020 0.000 0.834 55 L CB -0.295 41.752 42.059 -0.021 0.000 0.944 55 L HN 0.197 nan 8.230 nan 0.000 0.451 56 K N -0.159 120.244 120.400 0.005 0.000 2.439 56 K HA -0.073 4.112 4.320 -0.225 0.000 0.197 56 K C 1.477 178.085 176.600 0.014 0.000 1.041 56 K CA 0.569 56.869 56.287 0.021 0.000 0.970 56 K CB 0.179 32.696 32.500 0.027 0.000 0.773 56 K HN 0.259 nan 8.250 nan 0.000 0.479 57 E N 0.206 120.405 120.200 -0.002 0.000 2.447 57 E HA -0.015 4.200 4.350 -0.225 0.000 0.195 57 E C -0.262 176.334 176.600 -0.007 0.000 1.028 57 E CA 0.341 56.734 56.400 -0.011 0.000 0.876 57 E CB 0.299 29.980 29.700 -0.032 0.000 0.885 57 E HN 0.097 nan 8.360 nan 0.000 0.500 58 L N 2.715 123.945 121.223 0.012 0.000 2.352 58 L HA 0.175 4.380 4.340 -0.225 0.000 0.272 58 L C -0.662 176.306 176.870 0.164 0.000 1.109 58 L CA -0.007 54.900 54.840 0.111 0.000 0.952 58 L CB -0.128 41.963 42.059 0.054 0.000 1.314 58 L HN -0.134 nan 8.230 nan 0.000 0.427 59 N N 1.442 120.197 118.700 0.093 0.000 2.399 59 N HA 0.645 5.249 4.740 -0.225 0.000 0.295 59 N C -0.938 174.349 175.510 -0.371 0.000 1.048 59 N CA -0.779 52.223 53.050 -0.079 0.000 0.886 59 N CB 1.375 39.827 38.487 -0.058 0.000 1.185 59 N HN 0.410 nan 8.380 nan 0.000 0.487 60 H N 0.609 119.383 119.070 -0.494 0.000 3.123 60 H HA 0.221 4.644 4.556 -0.223 0.000 0.346 60 H C -2.303 172.825 175.328 -0.334 0.000 1.138 60 H CA -1.435 54.227 56.048 -0.645 0.000 1.273 60 H CB 1.876 30.960 29.762 -1.130 0.000 1.926 60 H HN 0.343 nan 8.280 nan 0.000 0.524 61 P HA -0.114 nan 4.420 nan 0.000 0.227 61 P C -0.322 176.883 177.300 -0.158 0.000 1.145 61 P CA 1.212 64.107 63.100 -0.342 0.000 0.769 61 P CB 0.179 31.661 31.700 -0.363 0.000 0.769 62 N N -1.263 117.437 118.700 0.001 0.000 2.197 62 N HA 0.154 4.759 4.740 -0.225 0.000 0.228 62 N C -0.338 175.197 175.510 0.041 0.000 1.212 62 N CA -0.246 52.846 53.050 0.071 0.000 0.883 62 N CB 0.599 39.162 38.487 0.126 0.000 1.107 62 N HN -0.009 nan 8.380 nan 0.000 0.519 63 I N 1.683 122.262 120.570 0.015 0.000 2.389 63 I HA 0.247 4.281 4.170 -0.225 0.000 0.288 63 I C 0.165 176.294 176.117 0.020 0.000 0.999 63 I CA -0.914 60.385 61.300 -0.001 0.000 1.129 63 I CB 1.623 39.598 38.000 -0.042 0.000 1.288 63 I HN -0.226 nan 8.210 nan 0.000 0.444 64 V N 6.508 126.454 119.914 0.054 0.000 2.539 64 V HA -0.111 3.874 4.120 -0.225 0.000 0.300 64 V C 0.856 177.008 176.094 0.096 0.000 1.019 64 V CA 0.014 62.366 62.300 0.087 0.000 1.160 64 V CB 0.026 31.918 31.823 0.114 0.000 0.901 64 V HN 0.652 nan 8.190 nan 0.000 0.481 65 K N 5.171 125.633 120.400 0.103 0.000 2.436 65 K HA 0.120 4.305 4.320 -0.225 0.000 0.282 65 K C -0.517 176.176 176.600 0.154 0.000 1.044 65 K CA -0.195 56.150 56.287 0.096 0.000 1.028 65 K CB 0.330 32.873 32.500 0.072 0.000 0.919 65 K HN 0.507 nan 8.250 nan 0.000 0.474 66 L N 7.288 128.579 121.223 0.113 0.000 2.334 66 L HA 0.187 4.392 4.340 -0.225 0.000 0.286 66 L C 0.162 177.101 176.870 0.116 0.000 1.108 66 L CA 0.370 55.287 54.840 0.128 0.000 0.875 66 L CB 0.031 42.130 42.059 0.068 0.000 1.246 66 L HN 0.898 nan 8.230 nan 0.000 0.439 67 L N 2.436 123.745 121.223 0.143 0.000 2.056 67 L HA 0.091 4.296 4.340 -0.225 0.000 0.207 67 L C 0.301 177.235 176.870 0.106 0.000 1.078 67 L CA 0.946 55.854 54.840 0.114 0.000 0.749 67 L CB -0.145 41.986 42.059 0.120 0.000 0.901 67 L HN 0.673 nan 8.230 nan 0.000 0.433 68 D N -2.721 117.745 120.400 0.110 0.000 2.683 68 D HA 0.335 4.840 4.640 -0.225 0.000 0.246 68 D C -1.510 174.851 176.300 0.101 0.000 1.238 68 D CA -0.295 53.766 54.000 0.103 0.000 0.759 68 D CB 2.016 42.893 40.800 0.129 0.000 1.349 68 D HN -0.332 nan 8.370 nan 0.000 0.426 69 V N 2.574 122.546 119.914 0.097 0.000 2.540 69 V HA 0.625 4.610 4.120 -0.225 0.000 0.302 69 V C -0.184 175.988 176.094 0.130 0.000 1.035 69 V CA -0.527 61.837 62.300 0.106 0.000 0.873 69 V CB 1.589 33.457 31.823 0.075 0.000 0.992 69 V HN 0.469 nan 8.190 nan 0.000 0.428 70 I N 4.057 124.732 120.570 0.175 0.000 2.478 70 I HA 0.398 4.433 4.170 -0.225 0.000 0.287 70 I C -1.067 175.225 176.117 0.292 0.000 1.042 70 I CA -0.619 60.803 61.300 0.203 0.000 1.067 70 I CB 1.887 39.989 38.000 0.169 0.000 1.233 70 I HN 0.657 nan 8.210 nan 0.000 0.431 71 H N 5.226 124.373 119.070 0.128 0.000 2.541 71 H HA 0.602 5.023 4.556 -0.225 0.000 0.316 71 H C -1.022 174.376 175.328 0.116 0.000 1.043 71 H CA -0.602 55.516 56.048 0.117 0.000 1.232 71 H CB 1.052 30.859 29.762 0.074 0.000 1.406 71 H HN 0.592 nan 8.280 nan 0.000 0.469 72 T N 2.283 116.823 114.554 -0.023 0.000 2.937 72 T HA 0.262 4.476 4.350 -0.225 0.000 0.297 72 T C -0.573 174.067 174.700 -0.099 0.000 0.991 72 T CA -0.817 61.223 62.100 -0.100 0.000 0.990 72 T CB 0.842 69.746 68.868 0.060 0.000 0.991 72 T HN 0.762 nan 8.240 nan 0.000 0.440 73 E N 2.227 122.316 120.200 -0.184 0.000 2.173 73 E HA -0.360 3.855 4.350 -0.225 0.000 0.160 73 E C 0.105 176.705 176.600 0.001 0.000 1.581 73 E CA 0.806 57.159 56.400 -0.079 0.000 0.618 73 E CB -2.143 27.543 29.700 -0.023 0.000 1.049 73 E HN 0.830 nan 8.360 nan 0.000 0.311 74 N N -0.515 118.222 118.700 0.063 0.000 2.878 74 N HA -0.176 4.429 4.740 -0.225 0.000 0.247 74 N C -1.220 174.351 175.510 0.102 0.000 1.021 74 N CA 1.981 55.110 53.050 0.132 0.000 0.873 74 N CB -0.406 38.120 38.487 0.066 0.000 1.128 74 N HN 0.657 nan 8.380 nan 0.000 0.571 75 K N -0.169 120.301 120.400 0.117 0.000 2.371 75 K HA 0.672 4.856 4.320 -0.225 0.000 0.251 75 K C -1.175 175.485 176.600 0.100 0.000 0.934 75 K CA -0.715 55.564 56.287 -0.013 0.000 0.798 75 K CB 2.311 34.739 32.500 -0.121 0.000 1.204 75 K HN 0.052 nan 8.250 nan 0.000 0.427 76 L N 3.221 124.403 121.223 -0.069 0.000 2.349 76 L HA 0.470 4.675 4.340 -0.225 0.000 0.278 76 L C -1.864 174.965 176.870 -0.070 0.000 0.996 76 L CA -0.348 54.517 54.840 0.042 0.000 0.825 76 L CB 0.677 42.745 42.059 0.014 0.000 1.243 76 L HN 0.541 nan 8.230 nan 0.000 0.412 77 Y N 5.407 125.751 120.300 0.073 0.000 2.328 77 Y HA 0.534 4.948 4.550 -0.226 0.000 0.337 77 Y C -0.350 175.582 175.900 0.052 0.000 0.966 77 Y CA -0.641 57.488 58.100 0.049 0.000 1.136 77 Y CB 1.565 40.028 38.460 0.006 0.000 1.170 77 Y HN 0.365 nan 8.280 nan 0.000 0.470 78 L N 5.210 126.574 121.223 0.236 0.000 2.255 78 L HA 0.445 4.650 4.340 -0.225 0.000 0.289 78 L C -0.747 176.306 176.870 0.306 0.000 1.046 78 L CA -0.945 54.032 54.840 0.229 0.000 0.816 78 L CB 0.727 42.893 42.059 0.178 0.000 1.197 78 L HN 0.346 nan 8.230 nan 0.000 0.427 79 V N 4.699 124.706 119.914 0.155 0.000 2.385 79 V HA 0.410 4.395 4.120 -0.225 0.000 0.269 79 V C -0.097 176.119 176.094 0.203 0.000 1.043 79 V CA -0.371 61.926 62.300 -0.004 0.000 0.906 79 V CB 0.519 32.218 31.823 -0.207 0.000 0.995 79 V HN 0.551 nan 8.190 nan 0.000 0.467 80 F N 0.937 120.891 119.950 0.006 0.000 2.650 80 F HA 0.659 5.055 4.527 -0.218 0.000 0.320 80 F C -0.083 175.762 175.800 0.074 0.000 1.091 80 F CA -1.845 56.180 58.000 0.042 0.000 0.962 80 F CB 1.245 40.273 39.000 0.045 0.000 1.363 80 F HN 0.514 nan 8.300 nan 0.000 0.482 81 E N 1.304 121.625 120.200 0.201 0.000 2.502 81 E HA 0.032 4.247 4.350 -0.225 0.000 0.261 81 E C -1.475 175.155 176.600 0.050 0.000 0.974 81 E CA -0.216 56.255 56.400 0.118 0.000 0.936 81 E CB 0.407 30.189 29.700 0.136 0.000 0.926 81 E HN 0.605 nan 8.360 nan 0.000 0.459 82 F N 5.625 125.528 119.950 -0.077 0.000 2.411 82 F HA 0.391 4.788 4.527 -0.218 0.000 0.350 82 F C -1.294 174.512 175.800 0.010 0.000 1.114 82 F CA -0.558 57.393 58.000 -0.081 0.000 1.135 82 F CB 0.467 39.415 39.000 -0.086 0.000 1.120 82 F HN 0.367 nan 8.300 nan 0.000 0.495 83 L N 6.768 127.460 121.223 -0.886 0.000 2.386 83 L HA 0.256 4.461 4.340 -0.225 0.000 0.271 83 L C 1.104 177.456 176.870 -0.864 0.000 0.993 83 L CA -0.693 53.788 54.840 -0.599 0.000 0.819 83 L CB 1.730 43.635 42.059 -0.256 0.000 1.294 83 L HN 0.673 nan 8.230 nan 0.000 0.414 84 H N 1.071 119.794 119.070 -0.578 0.000 2.457 84 H HA -0.002 4.422 4.556 -0.221 0.000 0.294 84 H C 0.063 175.296 175.328 -0.159 0.000 1.064 84 H CA 0.817 56.683 56.048 -0.303 0.000 1.330 84 H CB 0.587 30.342 29.762 -0.011 0.000 1.395 84 H HN 0.649 nan 8.280 nan 0.000 0.541 85 Q N 0.760 120.178 119.800 -0.637 0.000 2.511 85 Q HA 0.295 4.500 4.340 -0.225 0.000 0.289 85 Q C -1.623 174.199 176.000 -0.295 0.000 1.021 85 Q CA -0.809 54.728 55.803 -0.444 0.000 0.785 85 Q CB 2.396 30.786 28.738 -0.580 0.000 1.472 85 Q HN 0.400 nan 8.270 nan 0.000 0.411 86 D N 0.154 120.460 120.400 -0.157 0.000 2.494 86 D HA 0.204 4.709 4.640 -0.225 0.000 0.259 86 D C 0.374 176.648 176.300 -0.044 0.000 1.109 86 D CA -0.690 53.244 54.000 -0.109 0.000 1.040 86 D CB 0.631 41.390 40.800 -0.069 0.000 1.175 86 D HN 0.426 nan 8.370 nan 0.000 0.584 87 L N -0.119 121.085 121.223 -0.031 0.000 2.156 87 L HA 0.073 4.278 4.340 -0.225 0.000 0.208 87 L C 2.006 178.943 176.870 0.112 0.000 1.095 87 L CA 1.635 56.517 54.840 0.069 0.000 0.770 87 L CB -0.793 41.275 42.059 0.014 0.000 0.914 87 L HN 0.603 nan 8.230 nan 0.000 0.439 88 K N -0.423 120.006 120.400 0.048 0.000 2.026 88 K HA -0.213 3.972 4.320 -0.225 0.000 0.208 88 K C 2.135 178.775 176.600 0.066 0.000 1.048 88 K CA 1.570 57.890 56.287 0.055 0.000 0.929 88 K CB -0.013 32.502 32.500 0.025 0.000 0.713 88 K HN 0.268 nan 8.250 nan 0.000 0.439 89 K N -0.348 120.089 120.400 0.061 0.000 2.097 89 K HA -0.146 4.039 4.320 -0.225 0.000 0.205 89 K C 2.024 178.691 176.600 0.111 0.000 1.050 89 K CA 1.253 57.579 56.287 0.065 0.000 0.938 89 K CB -0.218 32.308 32.500 0.044 0.000 0.718 89 K HN 0.127 nan 8.250 nan 0.000 0.442 90 F N 1.399 121.344 119.950 -0.009 0.000 2.234 90 F HA -0.085 4.302 4.527 -0.233 0.000 0.299 90 F C 1.924 177.751 175.800 0.044 0.000 1.087 90 F CA 1.334 59.346 58.000 0.020 0.000 1.340 90 F CB -0.019 39.002 39.000 0.035 0.000 1.031 90 F HN -0.075 nan 8.300 nan 0.000 0.500 91 M N -0.626 118.964 119.600 -0.017 0.000 2.388 91 M HA -0.108 4.237 4.480 -0.225 0.000 0.265 91 M C 1.568 177.813 176.300 -0.091 0.000 1.088 91 M CA 0.898 56.137 55.300 -0.101 0.000 1.134 91 M CB -0.348 32.265 32.600 0.021 0.000 1.384 91 M HN -0.076 nan 8.290 nan 0.000 0.447 92 D N 0.946 121.326 120.400 -0.034 0.000 2.117 92 D HA -0.089 4.416 4.640 -0.225 0.000 0.197 92 D C 1.947 178.217 176.300 -0.050 0.000 0.987 92 D CA 1.577 55.565 54.000 -0.020 0.000 0.829 92 D CB -0.046 40.761 40.800 0.010 0.000 0.961 92 D HN 0.320 nan 8.370 nan 0.000 0.460 93 A N 0.040 122.817 122.820 -0.072 0.000 2.067 93 A HA -0.011 4.173 4.320 -0.225 0.000 0.217 93 A C 1.795 179.295 177.584 -0.140 0.000 1.156 93 A CA 0.746 52.736 52.037 -0.078 0.000 0.683 93 A CB 0.087 19.070 19.000 -0.029 0.000 0.808 93 A HN 0.094 nan 8.150 nan 0.000 0.455 94 S N 0.056 115.608 115.700 -0.246 0.000 2.552 94 S HA 0.442 4.777 4.470 -0.225 0.000 0.246 94 S C 1.375 175.882 174.600 -0.156 0.000 1.019 94 S CA 0.242 58.289 58.200 -0.255 0.000 1.045 94 S CB 0.373 63.298 63.200 -0.459 0.000 0.784 94 S HN 0.665 nan 8.310 nan 0.000 0.453 95 A N 1.627 124.384 122.820 -0.106 0.000 2.014 95 A HA 0.021 4.206 4.320 -0.225 0.000 0.218 95 A C 1.818 179.366 177.584 -0.059 0.000 1.163 95 A CA 0.980 52.974 52.037 -0.073 0.000 0.652 95 A CB -0.410 18.559 19.000 -0.051 0.000 0.808 95 A HN 0.577 nan 8.150 nan 0.000 0.449 96 L N -2.793 118.397 121.223 -0.055 0.000 2.607 96 L HA 0.301 4.506 4.340 -0.225 0.000 0.228 96 L C 0.997 177.842 176.870 -0.043 0.000 1.123 96 L CA 1.726 56.541 54.840 -0.043 0.000 0.890 96 L CB -0.567 41.473 42.059 -0.032 0.000 1.103 96 L HN 0.177 nan 8.230 nan 0.000 0.468 97 T N -4.402 110.119 114.554 -0.055 0.000 3.028 97 T HA 0.607 4.822 4.350 -0.225 0.000 0.262 97 T C 1.046 175.712 174.700 -0.057 0.000 0.916 97 T CA 0.175 62.246 62.100 -0.049 0.000 0.873 97 T CB 0.096 68.938 68.868 -0.043 0.000 1.232 97 T HN 0.759 nan 8.240 nan 0.000 0.529 98 G N 2.239 110.992 108.800 -0.079 0.000 2.598 98 G HA2 -0.134 3.690 3.960 -0.225 0.000 0.244 98 G HA3 -0.134 3.690 3.960 -0.225 0.000 0.244 98 G C -0.665 174.181 174.900 -0.090 0.000 1.302 98 G CA -0.213 44.839 45.100 -0.080 0.000 0.903 98 G HN 0.706 nan 8.290 nan 0.000 0.575 99 I N 1.229 121.772 120.570 -0.044 0.000 2.474 99 I HA 0.394 4.428 4.170 -0.225 0.000 0.294 99 I C -2.270 173.855 176.117 0.013 0.000 1.005 99 I CA -2.095 59.201 61.300 -0.006 0.000 1.113 99 I CB 2.300 40.343 38.000 0.071 0.000 1.289 99 I HN 0.217 nan 8.210 nan 0.000 0.436 100 P HA 0.051 nan 4.420 nan 0.000 0.264 100 P C 0.624 177.927 177.300 0.006 0.000 1.193 100 P CA -0.361 62.740 63.100 0.001 0.000 0.763 100 P CB 0.551 32.247 31.700 -0.006 0.000 0.810 101 L N 6.208 127.443 121.223 0.021 0.000 2.089 101 L HA -0.147 4.058 4.340 -0.225 0.000 0.213 101 L C -0.618 176.258 176.870 0.011 0.000 1.079 101 L CA 2.510 57.380 54.840 0.050 0.000 0.758 101 L CB -2.474 39.620 42.059 0.057 0.000 0.891 101 L HN 0.483 nan 8.230 nan 0.000 0.433 102 P HA -0.155 nan 4.420 nan 0.000 0.217 102 P C 2.296 179.544 177.300 -0.087 0.000 1.150 102 P CA 1.042 64.102 63.100 -0.067 0.000 0.832 102 P CB 0.111 31.774 31.700 -0.061 0.000 0.787 103 L N -1.113 120.040 121.223 -0.116 0.000 2.072 103 L HA -0.107 4.098 4.340 -0.225 0.000 0.205 103 L C 2.173 178.855 176.870 -0.314 0.000 1.079 103 L CA 1.473 56.146 54.840 -0.278 0.000 0.752 103 L CB -0.541 41.337 42.059 -0.301 0.000 0.906 103 L HN -0.050 nan 8.230 nan 0.000 0.436 104 I N 0.020 120.541 120.570 -0.082 0.000 2.226 104 I HA -0.361 3.673 4.170 -0.225 0.000 0.245 104 I C 2.576 178.804 176.117 0.186 0.000 1.100 104 I CA 1.391 62.758 61.300 0.110 0.000 1.374 104 I CB -0.275 37.857 38.000 0.221 0.000 1.057 104 I HN 0.244 nan 8.210 nan 0.000 0.413 105 K N 0.355 120.830 120.400 0.124 0.000 2.148 105 K HA -0.183 4.002 4.320 -0.225 0.000 0.204 105 K C 2.318 179.048 176.600 0.216 0.000 1.050 105 K CA 1.555 57.915 56.287 0.122 0.000 0.942 105 K CB -0.037 32.348 32.500 -0.192 0.000 0.724 105 K HN 0.115 nan 8.250 nan 0.000 0.446 106 S N -0.576 115.184 115.700 0.101 0.000 2.371 106 S HA -0.110 4.225 4.470 -0.225 0.000 0.224 106 S C 1.771 176.559 174.600 0.312 0.000 1.029 106 S CA 0.689 58.977 58.200 0.146 0.000 0.978 106 S CB -0.300 62.919 63.200 0.031 0.000 0.833 106 S HN 0.363 nan 8.310 nan 0.000 0.466 107 Y N 1.315 121.689 120.300 0.122 0.000 2.114 107 Y HA -0.020 4.400 4.550 -0.216 0.000 0.284 107 Y C 2.350 178.294 175.900 0.075 0.000 1.143 107 Y CA 0.682 58.834 58.100 0.087 0.000 1.135 107 Y CB -1.391 37.122 38.460 0.088 0.000 0.980 107 Y HN 0.287 nan 8.280 nan 0.000 0.499 108 L N -0.656 120.734 121.223 0.278 0.000 2.042 108 L HA -0.238 3.967 4.340 -0.225 0.000 0.210 108 L C 2.288 179.196 176.870 0.063 0.000 1.076 108 L CA 1.513 56.429 54.840 0.127 0.000 0.749 108 L CB -1.163 40.885 42.059 -0.019 0.000 0.893 108 L HN 0.125 nan 8.230 nan 0.000 0.432 109 F N 0.417 120.307 119.950 -0.100 0.000 2.069 109 F HA -0.299 4.095 4.527 -0.221 0.000 0.298 109 F C 2.516 178.164 175.800 -0.253 0.000 1.113 109 F CA 2.258 59.951 58.000 -0.513 0.000 1.214 109 F CB -0.502 38.256 39.000 -0.404 0.000 0.978 109 F HN 0.240 nan 8.300 nan 0.000 0.474 110 Q N -0.604 119.159 119.800 -0.062 0.000 2.170 110 Q HA -0.177 4.027 4.340 -0.225 0.000 0.203 110 Q C 2.064 177.983 176.000 -0.136 0.000 0.976 110 Q CA 1.154 56.892 55.803 -0.107 0.000 0.858 110 Q CB -0.291 28.471 28.738 0.041 0.000 0.907 110 Q HN 0.332 nan 8.270 nan 0.000 0.433 111 L N 0.117 121.282 121.223 -0.096 0.000 2.093 111 L HA -0.111 4.094 4.340 -0.225 0.000 0.208 111 L C 1.913 178.713 176.870 -0.115 0.000 1.085 111 L CA 1.527 56.319 54.840 -0.079 0.000 0.755 111 L CB -0.520 41.518 42.059 -0.036 0.000 0.904 111 L HN 0.248 nan 8.230 nan 0.000 0.435 112 L N -1.446 119.663 121.223 -0.190 0.000 2.291 112 L HA -0.151 4.053 4.340 -0.225 0.000 0.214 112 L C 2.342 179.052 176.870 -0.267 0.000 1.120 112 L CA 0.604 55.323 54.840 -0.202 0.000 0.799 112 L CB -0.247 41.672 42.059 -0.234 0.000 0.925 112 L HN 0.378 nan 8.230 nan 0.000 0.446 113 Q N -0.651 118.939 119.800 -0.351 0.000 2.269 113 Q HA -0.030 4.175 4.340 -0.225 0.000 0.201 113 Q C 2.265 178.013 176.000 -0.420 0.000 0.946 113 Q CA 1.084 56.687 55.803 -0.334 0.000 0.877 113 Q CB -0.105 28.463 28.738 -0.283 0.000 0.963 113 Q HN 0.547 nan 8.270 nan 0.000 0.472 114 G N 0.719 109.321 108.800 -0.330 0.000 2.408 114 G HA2 -0.160 3.665 3.960 -0.225 0.000 0.215 114 G HA3 -0.160 3.665 3.960 -0.225 0.000 0.215 114 G C 1.345 176.050 174.900 -0.324 0.000 1.156 114 G CA 0.187 45.070 45.100 -0.362 0.000 0.793 114 G HN 0.096 nan 8.290 nan 0.000 0.535 115 L N 1.322 122.413 121.223 -0.220 0.000 2.027 115 L HA 0.151 4.356 4.340 -0.225 0.000 0.206 115 L C 3.232 179.885 176.870 -0.362 0.000 1.074 115 L CA 1.780 56.456 54.840 -0.274 0.000 0.745 115 L CB -0.648 41.347 42.059 -0.106 0.000 0.898 115 L HN 0.252 nan 8.230 nan 0.000 0.433 116 A N -1.399 121.307 122.820 -0.190 0.000 1.978 116 A HA -0.276 3.908 4.320 -0.225 0.000 0.220 116 A C 2.231 179.745 177.584 -0.117 0.000 1.170 116 A CA 1.815 53.790 52.037 -0.103 0.000 0.636 116 A CB -0.925 18.018 19.000 -0.096 0.000 0.810 116 A HN 0.435 nan 8.150 nan 0.000 0.448 117 F N 0.094 119.833 119.950 -0.351 0.000 2.074 117 F HA -0.168 4.218 4.527 -0.235 0.000 0.293 117 F C 2.516 178.217 175.800 -0.164 0.000 1.116 117 F CA 1.634 59.455 58.000 -0.298 0.000 1.212 117 F CB -0.868 37.805 39.000 -0.544 0.000 0.998 117 F HN 0.261 nan 8.300 nan 0.000 0.471 118 C N 0.295 119.375 119.300 -0.368 0.000 2.413 118 C HA -0.205 4.120 4.460 -0.225 0.000 0.277 118 C C 2.703 177.601 174.990 -0.154 0.000 1.265 118 C CA 1.634 60.405 59.018 -0.413 0.000 1.752 118 C CB -1.840 25.407 27.740 -0.821 0.000 1.998 118 C HN 0.569 nan 8.230 nan 0.000 0.489 119 H N 0.480 119.491 119.070 -0.099 0.000 2.389 119 H HA -0.118 4.297 4.556 -0.236 0.000 0.299 119 H C 2.455 177.691 175.328 -0.154 0.000 1.081 119 H CA 1.450 57.467 56.048 -0.052 0.000 1.345 119 H CB -0.027 29.733 29.762 -0.003 0.000 1.393 119 H HN 0.600 nan 8.280 nan 0.000 0.520 120 S N 0.348 115.949 115.700 -0.165 0.000 2.442 120 S HA -0.189 4.146 4.470 -0.225 0.000 0.236 120 S C 1.115 175.396 174.600 -0.531 0.000 1.007 120 S CA 1.309 59.294 58.200 -0.358 0.000 0.965 120 S CB -0.349 62.562 63.200 -0.480 0.000 0.773 120 S HN 0.570 nan 8.310 nan 0.000 0.504 121 H N 0.934 119.871 119.070 -0.221 0.000 2.505 121 H HA 0.458 4.876 4.556 -0.229 0.000 0.289 121 H C 0.300 175.565 175.328 -0.104 0.000 1.052 121 H CA -0.369 55.559 56.048 -0.200 0.000 1.156 121 H CB 0.119 29.686 29.762 -0.324 0.000 1.507 121 H HN 0.244 nan 8.280 nan 0.000 0.548 122 R N -0.333 120.165 120.500 -0.003 0.000 3.758 122 R HA -0.133 4.072 4.340 -0.225 0.000 0.299 122 R C -0.953 175.391 176.300 0.073 0.000 1.182 122 R CA 0.465 56.580 56.100 0.025 0.000 0.809 122 R CB -2.232 28.061 30.300 -0.012 0.000 1.249 122 R HN 0.080 nan 8.270 nan 0.000 0.497 123 V N 1.829 121.821 119.914 0.130 0.000 2.370 123 V HA 0.384 4.368 4.120 -0.225 0.000 0.279 123 V C 0.378 176.717 176.094 0.408 0.000 1.029 123 V CA -0.590 61.825 62.300 0.191 0.000 0.870 123 V CB 1.523 33.426 31.823 0.133 0.000 0.984 123 V HN 0.030 nan 8.190 nan 0.000 0.451 124 L N 3.147 124.577 121.223 0.345 0.000 2.304 124 L HA 0.568 4.773 4.340 -0.225 0.000 0.268 124 L C 1.098 178.022 176.870 0.090 0.000 1.010 124 L CA -0.242 54.810 54.840 0.352 0.000 0.813 124 L CB 1.012 43.191 42.059 0.199 0.000 1.315 124 L HN 0.622 nan 8.230 nan 0.000 0.445 125 H N 0.822 119.729 119.070 -0.271 0.000 2.430 125 H HA 0.063 4.592 4.556 -0.046 0.000 0.297 125 H C 1.353 176.586 175.328 -0.159 0.000 1.016 125 H CA 1.254 56.989 56.048 -0.523 0.000 1.294 125 H CB 0.697 29.878 29.762 -0.969 0.000 1.465 125 H HN 0.649 nan 8.280 nan 0.000 0.547 126 R N 0.404 120.992 120.500 0.147 0.000 4.037 126 R HA -0.220 3.984 4.340 -0.225 0.000 0.418 126 R C -0.590 175.808 176.300 0.163 0.000 0.701 126 R CA 2.261 58.464 56.100 0.171 0.000 1.660 126 R CB -2.099 28.328 30.300 0.211 0.000 2.238 126 R HN 0.337 nan 8.270 nan 0.000 0.429 127 D N -0.022 120.527 120.400 0.248 0.000 2.943 127 D HA 0.303 4.808 4.640 -0.225 0.000 0.347 127 D C -1.150 175.191 176.300 0.068 0.000 1.305 127 D CA -0.624 53.474 54.000 0.163 0.000 0.870 127 D CB 0.463 41.332 40.800 0.115 0.000 1.081 127 D HN 0.236 nan 8.370 nan 0.000 0.492 128 L N 1.649 122.776 121.223 -0.160 0.000 2.360 128 L HA 0.372 4.576 4.340 -0.225 0.000 0.276 128 L C -0.121 176.537 176.870 -0.352 0.000 1.121 128 L CA 0.669 55.210 54.840 -0.498 0.000 0.845 128 L CB 0.287 42.081 42.059 -0.441 0.000 1.143 128 L HN 0.037 nan 8.230 nan 0.000 0.452 129 K N 4.784 124.931 120.400 -0.422 0.000 2.480 129 K HA 0.442 4.627 4.320 -0.225 0.000 0.258 129 K C -2.118 174.214 176.600 -0.447 0.000 0.990 129 K CA -1.505 54.430 56.287 -0.588 0.000 0.857 129 K CB 1.662 33.952 32.500 -0.350 0.000 1.384 129 K HN 0.131 nan 8.250 nan 0.000 0.446 130 P HA -0.149 nan 4.420 nan 0.000 0.221 130 P C 0.408 177.623 177.300 -0.142 0.000 1.145 130 P CA 1.241 64.213 63.100 -0.213 0.000 0.795 130 P CB 0.303 31.939 31.700 -0.106 0.000 0.775 131 Q N -0.613 119.101 119.800 -0.143 0.000 2.297 131 Q HA -0.096 4.109 4.340 -0.225 0.000 0.204 131 Q C 0.744 176.695 176.000 -0.082 0.000 0.962 131 Q CA 1.151 56.898 55.803 -0.093 0.000 0.879 131 Q CB -0.693 27.994 28.738 -0.085 0.000 0.947 131 Q HN 0.465 nan 8.270 nan 0.000 0.462 132 N N -0.721 117.916 118.700 -0.104 0.000 2.321 132 N HA 0.175 4.780 4.740 -0.225 0.000 0.242 132 N C -1.074 174.394 175.510 -0.071 0.000 1.141 132 N CA -0.045 52.970 53.050 -0.058 0.000 0.864 132 N CB 0.470 38.959 38.487 0.003 0.000 1.100 132 N HN -0.022 nan 8.380 nan 0.000 0.510 133 L N 1.164 122.325 121.223 -0.103 0.000 2.324 133 L HA 0.445 4.650 4.340 -0.225 0.000 0.274 133 L C -0.793 175.994 176.870 -0.138 0.000 1.012 133 L CA -0.406 54.361 54.840 -0.122 0.000 0.859 133 L CB 1.209 43.180 42.059 -0.146 0.000 1.224 133 L HN 0.176 nan 8.230 nan 0.000 0.429 134 L N 4.940 126.086 121.223 -0.128 0.000 2.289 134 L HA 0.628 4.833 4.340 -0.225 0.000 0.285 134 L C 0.096 176.839 176.870 -0.212 0.000 1.049 134 L CA -0.626 54.122 54.840 -0.153 0.000 0.804 134 L CB 1.311 43.316 42.059 -0.089 0.000 1.195 134 L HN 0.521 nan 8.230 nan 0.000 0.428 135 I N 0.425 120.834 120.570 -0.268 0.000 2.750 135 I HA 0.668 4.703 4.170 -0.225 0.000 0.308 135 I C -0.643 175.389 176.117 -0.142 0.000 1.016 135 I CA -0.626 60.509 61.300 -0.275 0.000 1.098 135 I CB 2.034 39.791 38.000 -0.404 0.000 1.279 135 I HN 0.647 nan 8.210 nan 0.000 0.454 136 N N 0.505 119.203 118.700 -0.003 0.000 2.701 136 N HA 0.317 4.922 4.740 -0.225 0.000 0.290 136 N C 0.402 176.014 175.510 0.170 0.000 1.338 136 N CA -0.142 53.006 53.050 0.164 0.000 0.799 136 N CB 0.805 39.327 38.487 0.059 0.000 1.491 136 N HN 0.734 nan 8.380 nan 0.000 0.540 137 T N -3.440 111.138 114.554 0.041 0.000 3.118 137 T HA 0.087 4.301 4.350 -0.225 0.000 0.260 137 T C 0.346 175.052 174.700 0.010 0.000 1.139 137 T CA 0.742 62.832 62.100 -0.017 0.000 1.085 137 T CB -0.443 68.348 68.868 -0.128 0.000 0.934 137 T HN 0.609 nan 8.240 nan 0.000 0.518 138 E N 0.571 120.783 120.200 0.020 0.000 2.463 138 E HA 0.349 4.564 4.350 -0.225 0.000 0.193 138 E C 1.369 177.991 176.600 0.037 0.000 1.041 138 E CA 0.069 56.481 56.400 0.020 0.000 0.879 138 E CB 0.088 29.795 29.700 0.012 0.000 0.997 138 E HN 0.655 nan 8.360 nan 0.000 0.478 139 G N 1.203 110.039 108.800 0.061 0.000 2.157 139 G HA2 -0.281 3.544 3.960 -0.225 0.000 0.239 139 G HA3 -0.281 3.544 3.960 -0.225 0.000 0.239 139 G C 0.290 175.298 174.900 0.180 0.000 0.982 139 G CA 0.042 45.207 45.100 0.107 0.000 0.650 139 G HN 0.446 nan 8.290 nan 0.000 0.527 140 A N -0.516 122.363 122.820 0.098 0.000 2.282 140 A HA 0.895 5.080 4.320 -0.225 0.000 0.319 140 A C -0.143 177.402 177.584 -0.065 0.000 1.121 140 A CA -0.103 51.963 52.037 0.048 0.000 0.836 140 A CB 1.245 20.248 19.000 0.005 0.000 1.146 140 A HN 1.404 nan 8.150 nan 0.000 0.494 141 I N 0.209 120.698 120.570 -0.136 0.000 2.569 141 I HA 0.484 4.519 4.170 -0.225 0.000 0.290 141 I C -1.023 175.000 176.117 -0.156 0.000 1.088 141 I CA -0.447 60.676 61.300 -0.295 0.000 1.047 141 I CB 1.756 39.366 38.000 -0.650 0.000 1.237 141 I HN 0.709 nan 8.210 nan 0.000 0.421 142 K N 6.909 127.231 120.400 -0.130 0.000 2.435 142 K HA 0.576 4.761 4.320 -0.225 0.000 0.251 142 K C -1.611 174.977 176.600 -0.021 0.000 0.954 142 K CA -0.893 55.362 56.287 -0.054 0.000 0.820 142 K CB 2.607 35.091 32.500 -0.027 0.000 1.292 142 K HN 0.378 nan 8.250 nan 0.000 0.436 143 L N 1.800 123.051 121.223 0.046 0.000 2.292 143 L HA 0.475 4.680 4.340 -0.225 0.000 0.284 143 L C -0.015 176.963 176.870 0.179 0.000 1.065 143 L CA -0.190 54.734 54.840 0.140 0.000 0.806 143 L CB 1.431 43.690 42.059 0.332 0.000 1.175 143 L HN 0.731 nan 8.230 nan 0.000 0.431 144 A N 1.368 124.281 122.820 0.154 0.000 2.330 144 A HA 0.647 4.832 4.320 -0.225 0.000 0.329 144 A C -0.135 177.556 177.584 0.178 0.000 1.135 144 A CA -0.433 51.658 52.037 0.089 0.000 0.817 144 A CB 0.726 19.718 19.000 -0.014 0.000 1.269 144 A HN 0.843 nan 8.150 nan 0.000 0.469 145 D N -1.144 119.270 120.400 0.024 0.000 2.981 145 D HA -0.156 4.349 4.640 -0.225 0.000 0.223 145 D C -0.528 175.604 176.300 -0.279 0.000 1.151 145 D CA 1.152 55.120 54.000 -0.055 0.000 0.827 145 D CB -1.733 39.075 40.800 0.013 0.000 1.101 145 D HN 0.423 nan 8.370 nan 0.000 0.426 146 F N 0.689 120.524 119.950 -0.192 0.000 2.484 146 F HA 0.387 4.800 4.527 -0.191 0.000 0.360 146 F C 2.022 177.720 175.800 -0.170 0.000 1.101 146 F CA 1.846 59.734 58.000 -0.188 0.000 1.251 146 F CB 1.077 40.076 39.000 -0.002 0.000 1.132 146 F HN 0.145 nan 8.300 nan 0.000 0.570 147 G N 3.102 111.906 108.800 0.007 0.000 2.189 147 G HA2 -0.344 3.481 3.960 -0.225 0.000 0.267 147 G HA3 -0.344 3.481 3.960 -0.225 0.000 0.267 147 G C 0.863 175.679 174.900 -0.140 0.000 0.975 147 G CA 0.581 45.664 45.100 -0.028 0.000 0.644 147 G HN 0.582 nan 8.290 nan 0.000 0.537 148 L N 0.587 121.708 121.223 -0.169 0.000 2.209 148 L HA 0.456 4.660 4.340 -0.225 0.000 0.207 148 L C 3.084 179.839 176.870 -0.192 0.000 1.094 148 L CA 2.298 56.989 54.840 -0.248 0.000 0.790 148 L CB -0.544 41.432 42.059 -0.138 0.000 0.932 148 L HN 0.412 nan 8.230 nan 0.000 0.447 149 A N 0.463 123.269 122.820 -0.024 0.000 2.019 149 A HA -0.161 4.023 4.320 -0.225 0.000 0.219 149 A C 1.739 179.327 177.584 0.007 0.000 1.164 149 A CA 1.118 53.213 52.037 0.096 0.000 0.644 149 A CB -0.630 18.426 19.000 0.094 0.000 0.805 149 A HN 0.513 nan 8.150 nan 0.000 0.449 150 R N -1.613 118.841 120.500 -0.078 0.000 4.306 150 R HA 0.646 4.851 4.340 -0.225 0.000 0.266 150 R C 0.195 176.386 176.300 -0.180 0.000 1.624 150 R CA 0.631 56.677 56.100 -0.090 0.000 1.487 150 R CB -0.066 30.193 30.300 -0.069 0.000 1.441 150 R HN 0.183 nan 8.270 nan 0.000 0.750 151 A N 0.191 122.863 122.820 -0.248 0.000 1.459 151 A HA 0.140 4.325 4.320 -0.225 0.000 0.204 151 A C 0.519 177.911 177.584 -0.319 0.000 1.955 151 A CA -0.226 51.562 52.037 -0.415 0.000 1.576 151 A CB -0.168 18.361 19.000 -0.786 0.000 1.510 151 A HN 0.254 nan 8.150 nan 0.000 0.301 152 F N 0.859 120.741 119.950 -0.115 0.000 2.559 152 F HA 0.493 4.881 4.527 -0.232 0.000 0.286 152 F C 1.571 177.401 175.800 0.050 0.000 1.108 152 F CA 0.454 58.404 58.000 -0.083 0.000 1.436 152 F CB -0.312 38.517 39.000 -0.284 0.000 1.130 152 F HN 0.741 nan 8.300 nan 0.000 0.584 153 G N 1.015 109.957 108.800 0.237 0.000 2.778 153 G HA2 0.005 3.830 3.960 -0.225 0.000 0.686 153 G HA3 0.005 3.830 3.960 -0.225 0.000 0.686 153 G C -0.681 174.378 174.900 0.265 0.000 1.309 153 G CA -0.563 44.657 45.100 0.199 0.000 0.904 153 G HN 0.657 nan 8.290 nan 0.000 0.593 154 V N 1.347 121.378 119.914 0.195 0.000 2.432 154 V HA 0.836 4.821 4.120 -0.225 0.000 0.275 154 V C -0.602 175.545 176.094 0.088 0.000 1.043 154 V CA -1.139 61.240 62.300 0.132 0.000 0.925 154 V CB 1.133 33.001 31.823 0.075 0.000 0.985 154 V HN 0.976 nan 8.190 nan 0.000 0.466 155 P HA 0.321 nan 4.420 nan 0.000 0.280 155 P C 0.779 178.089 177.300 0.016 0.000 1.272 155 P CA -0.490 62.638 63.100 0.047 0.000 0.819 155 P CB 2.369 34.103 31.700 0.057 0.000 1.122 156 V N 0.215 120.141 119.914 0.018 0.000 2.548 156 V HA -0.062 3.923 4.120 -0.225 0.000 0.249 156 V C 1.085 177.175 176.094 -0.007 0.000 1.055 156 V CA 1.351 63.653 62.300 0.004 0.000 1.065 156 V CB -0.568 31.260 31.823 0.008 0.000 0.681 156 V HN 0.704 nan 8.190 nan 0.000 0.462 157 R N -0.038 120.466 120.500 0.006 0.000 2.795 157 R HA 0.525 4.729 4.340 -0.225 0.000 0.275 157 R C -0.019 176.292 176.300 0.018 0.000 0.981 157 R CA 0.089 56.195 56.100 0.010 0.000 0.917 157 R CB 1.249 31.570 30.300 0.034 0.000 1.202 157 R HN 0.245 nan 8.270 nan 0.000 0.469 158 T N -1.170 113.379 114.554 -0.008 0.000 2.833 158 T HA 0.045 4.260 4.350 -0.225 0.000 0.312 158 T C 1.245 175.959 174.700 0.023 0.000 1.085 158 T CA 0.000 62.092 62.100 -0.013 0.000 0.955 158 T CB 0.049 68.873 68.868 -0.073 0.000 1.353 158 T HN 0.724 nan 8.240 nan 0.000 0.544 159 Y N -0.348 119.892 120.300 -0.099 0.000 2.395 159 Y HA 0.182 4.595 4.550 -0.229 0.000 0.293 159 Y C 1.842 177.533 175.900 -0.347 0.000 1.123 159 Y CA 0.856 58.883 58.100 -0.123 0.000 1.227 159 Y CB -1.118 37.283 38.460 -0.098 0.000 1.012 159 Y HN 0.629 nan 8.280 nan 0.000 0.552 160 T N -2.526 111.376 114.554 -1.087 0.000 3.223 160 T HA 0.191 4.406 4.350 -0.225 0.000 0.259 160 T C -0.246 174.032 174.700 -0.703 0.000 1.015 160 T CA 0.205 61.675 62.100 -1.050 0.000 0.908 160 T CB -1.378 66.924 68.868 -0.944 0.000 1.054 160 T HN 0.712 nan 8.240 nan 0.000 0.567 161 H N 0.279 119.228 119.070 -0.201 0.000 2.971 161 H HA -0.174 4.247 4.556 -0.226 0.000 0.281 161 H C 0.125 175.387 175.328 -0.110 0.000 1.131 161 H CA 0.748 56.726 56.048 -0.116 0.000 1.166 161 H CB -2.065 27.646 29.762 -0.085 0.000 1.311 161 H HN 0.605 nan 8.280 nan 0.000 0.349 162 E N 0.780 120.918 120.200 -0.104 0.000 2.422 162 E HA 0.263 4.478 4.350 -0.225 0.000 0.260 162 E C 0.136 176.694 176.600 -0.070 0.000 1.108 162 E CA -0.075 56.268 56.400 -0.096 0.000 0.943 162 E CB 1.117 30.734 29.700 -0.139 0.000 0.961 162 E HN 0.072 nan 8.360 nan 0.000 0.443 163 V N 3.182 123.052 119.914 -0.074 0.000 2.406 163 V HA 0.060 4.045 4.120 -0.225 0.000 0.272 163 V C 0.422 176.444 176.094 -0.119 0.000 1.043 163 V CA -0.571 61.684 62.300 -0.075 0.000 0.915 163 V CB 0.581 32.367 31.823 -0.061 0.000 0.988 163 V HN 0.512 nan 8.190 nan 0.000 0.466 164 V N 3.025 122.876 119.914 -0.106 0.000 3.432 164 V HA 0.247 4.231 4.120 -0.225 0.000 0.304 164 V C 0.499 176.483 176.094 -0.184 0.000 1.107 164 V CA -0.147 62.074 62.300 -0.130 0.000 1.153 164 V CB 0.238 32.007 31.823 -0.091 0.000 1.072 164 V HN 0.797 nan 8.190 nan 0.000 0.485 165 T N 3.348 117.784 114.554 -0.196 0.000 2.738 165 T HA 0.464 4.678 4.350 -0.225 0.000 0.298 165 T C 0.871 175.523 174.700 -0.080 0.000 0.962 165 T CA -0.113 61.822 62.100 -0.274 0.000 0.972 165 T CB 0.861 69.548 68.868 -0.301 0.000 0.928 165 T HN 0.628 nan 8.240 nan 0.000 0.474 166 L N 2.279 123.453 121.223 -0.082 0.000 2.240 166 L HA 0.056 4.261 4.340 -0.225 0.000 0.211 166 L C 1.868 178.845 176.870 0.180 0.000 1.106 166 L CA 0.648 55.527 54.840 0.065 0.000 0.793 166 L CB -0.154 41.959 42.059 0.089 0.000 0.927 166 L HN 0.703 nan 8.230 nan 0.000 0.446 167 W N -0.261 120.988 121.300 -0.085 0.000 2.285 167 W HA -0.264 4.250 4.660 -0.243 0.000 0.290 167 W C 1.680 177.942 176.519 -0.428 0.000 1.217 167 W CA 0.928 58.079 57.345 -0.323 0.000 1.207 167 W CB -1.318 27.775 29.460 -0.612 0.000 1.136 167 W HN 0.281 nan 8.180 nan 0.000 0.546 168 Y N -0.951 119.567 120.300 0.363 0.000 2.531 168 Y HA 0.281 4.744 4.550 -0.145 0.000 0.249 168 Y C 1.235 177.359 175.900 0.373 0.000 1.168 168 Y CA -0.808 57.500 58.100 0.347 0.000 1.226 168 Y CB -0.339 38.245 38.460 0.207 0.000 1.177 168 Y HN -0.421 nan 8.280 nan 0.000 0.527 169 R N 1.539 122.227 120.500 0.313 0.000 2.594 169 R HA 0.434 4.639 4.340 -0.225 0.000 0.272 169 R C 0.340 176.565 176.300 -0.125 0.000 1.074 169 R CA -0.058 56.109 56.100 0.112 0.000 1.105 169 R CB 0.582 30.883 30.300 0.002 0.000 1.008 169 R HN 0.222 nan 8.270 nan 0.000 0.472 170 A N 4.607 127.209 122.820 -0.362 0.000 2.351 170 A HA 0.276 4.461 4.320 -0.225 0.000 0.257 170 A C -1.231 175.918 177.584 -0.724 0.000 1.087 170 A CA -1.234 50.246 52.037 -0.929 0.000 0.798 170 A CB 0.146 18.873 19.000 -0.456 0.000 1.033 170 A HN 0.472 nan 8.150 nan 0.000 0.488 171 P HA -0.207 nan 4.420 nan 0.000 0.218 171 P C 1.028 178.368 177.300 0.067 0.000 1.149 171 P CA 1.580 64.517 63.100 -0.273 0.000 0.817 171 P CB 0.064 31.713 31.700 -0.085 0.000 0.785 172 E N 0.734 120.984 120.200 0.084 0.000 2.110 172 E HA -0.147 4.068 4.350 -0.225 0.000 0.193 172 E C 2.206 178.831 176.600 0.041 0.000 0.988 172 E CA 1.028 57.585 56.400 0.260 0.000 0.804 172 E CB -1.232 28.629 29.700 0.267 0.000 0.745 172 E HN 0.285 nan 8.360 nan 0.000 0.458 173 I N 0.496 120.950 120.570 -0.193 0.000 2.226 173 I HA -0.250 3.785 4.170 -0.225 0.000 0.245 173 I C 2.367 178.412 176.117 -0.121 0.000 1.100 173 I CA 0.734 61.833 61.300 -0.335 0.000 1.374 173 I CB -0.238 37.457 38.000 -0.509 0.000 1.057 173 I HN 0.075 nan 8.210 nan 0.000 0.413 174 L N 0.127 121.295 121.223 -0.091 0.000 2.141 174 L HA -0.118 4.086 4.340 -0.225 0.000 0.209 174 L C 2.031 178.924 176.870 0.039 0.000 1.094 174 L CA 1.702 56.520 54.840 -0.037 0.000 0.763 174 L CB -0.747 41.268 42.059 -0.074 0.000 0.908 174 L HN 0.226 nan 8.230 nan 0.000 0.437 175 L N -0.915 120.368 121.223 0.100 0.000 2.627 175 L HA 0.232 4.437 4.340 -0.225 0.000 0.232 175 L C 1.294 178.240 176.870 0.126 0.000 1.150 175 L CA 0.484 55.417 54.840 0.155 0.000 0.917 175 L CB -0.543 41.638 42.059 0.202 0.000 1.104 175 L HN 0.464 nan 8.230 nan 0.000 0.445 176 G N -0.652 108.209 108.800 0.103 0.000 2.141 176 G HA2 -0.317 3.508 3.960 -0.225 0.000 0.242 176 G HA3 -0.317 3.508 3.960 -0.225 0.000 0.242 176 G C 0.379 175.370 174.900 0.152 0.000 0.982 176 G CA 0.022 45.190 45.100 0.113 0.000 0.662 176 G HN 0.385 nan 8.290 nan 0.000 0.527 177 C N 1.022 120.434 119.300 0.186 0.000 2.634 177 C HA 0.554 4.879 4.460 -0.225 0.000 0.418 177 C C 1.874 177.090 174.990 0.376 0.000 1.373 177 C CA 0.366 59.539 59.018 0.260 0.000 1.756 177 C CB 0.321 28.244 27.740 0.305 0.000 2.589 177 C HN 0.424 nan 8.230 nan 0.000 0.602 178 K N 3.767 124.335 120.400 0.280 0.000 2.308 178 K HA 0.013 4.198 4.320 -0.225 0.000 0.197 178 K C 0.438 177.121 176.600 0.137 0.000 1.049 178 K CA 0.966 57.381 56.287 0.212 0.000 0.991 178 K CB -0.143 32.442 32.500 0.141 0.000 0.836 178 K HN 0.842 nan 8.250 nan 0.000 0.500 179 Y N 2.423 122.748 120.300 0.042 0.000 2.883 179 Y HA 0.080 4.498 4.550 -0.221 0.000 0.385 179 Y C -0.699 175.224 175.900 0.039 0.000 1.067 179 Y CA -1.948 56.143 58.100 -0.015 0.000 1.682 179 Y CB -0.813 37.660 38.460 0.021 0.000 1.606 179 Y HN -0.035 nan 8.280 nan 0.000 0.508 180 Y N -1.602 118.716 120.300 0.030 0.000 2.309 180 Y HA 0.545 4.959 4.550 -0.227 0.000 0.327 180 Y C 0.838 176.696 175.900 -0.070 0.000 1.172 180 Y CA -1.036 57.068 58.100 0.006 0.000 1.280 180 Y CB 0.304 38.791 38.460 0.046 0.000 1.234 180 Y HN 0.044 nan 8.280 nan 0.000 0.512 181 S N 0.524 116.304 115.700 0.133 0.000 2.634 181 S HA 0.028 4.363 4.470 -0.225 0.000 0.254 181 S C 1.251 175.863 174.600 0.021 0.000 1.299 181 S CA 0.170 58.383 58.200 0.021 0.000 0.974 181 S CB 0.215 63.428 63.200 0.022 0.000 1.001 181 S HN 0.920 nan 8.310 nan 0.000 0.584 182 T N -0.819 113.671 114.554 -0.106 0.000 3.100 182 T HA 0.208 4.422 4.350 -0.225 0.000 0.253 182 T C 1.371 175.970 174.700 -0.169 0.000 1.118 182 T CA 0.519 62.463 62.100 -0.260 0.000 1.058 182 T CB -0.189 68.232 68.868 -0.745 0.000 0.953 182 T HN 0.508 nan 8.240 nan 0.000 0.515 183 A N 1.863 124.658 122.820 -0.041 0.000 2.209 183 A HA 0.195 4.380 4.320 -0.225 0.000 0.212 183 A C 2.480 180.149 177.584 0.141 0.000 1.158 183 A CA 1.013 53.082 52.037 0.054 0.000 0.742 183 A CB -0.908 18.123 19.000 0.051 0.000 0.790 183 A HN 0.641 nan 8.150 nan 0.000 0.472 184 V N -2.364 117.628 119.914 0.130 0.000 2.515 184 V HA -0.172 3.812 4.120 -0.225 0.000 0.250 184 V C 1.644 177.875 176.094 0.227 0.000 1.058 184 V CA 2.203 64.592 62.300 0.149 0.000 1.064 184 V CB -0.694 31.184 31.823 0.092 0.000 0.675 184 V HN 0.383 nan 8.190 nan 0.000 0.461 185 D N 0.648 121.183 120.400 0.224 0.000 2.149 185 D HA -0.031 4.474 4.640 -0.225 0.000 0.201 185 D C 2.219 178.663 176.300 0.240 0.000 0.972 185 D CA 1.341 55.483 54.000 0.237 0.000 0.835 185 D CB -0.029 40.983 40.800 0.353 0.000 0.966 185 D HN 0.408 nan 8.370 nan 0.000 0.476 186 I N 0.455 121.180 120.570 0.259 0.000 2.394 186 I HA -0.194 3.841 4.170 -0.225 0.000 0.251 186 I C 2.294 178.546 176.117 0.225 0.000 1.136 186 I CA 0.623 62.054 61.300 0.218 0.000 1.425 186 I CB -0.821 37.296 38.000 0.195 0.000 1.079 186 I HN 0.265 nan 8.210 nan 0.000 0.425 187 W N 2.143 123.506 121.300 0.104 0.000 2.380 187 W HA -0.190 4.316 4.660 -0.256 0.000 0.317 187 W C 2.518 179.126 176.519 0.148 0.000 1.196 187 W CA 1.656 59.067 57.345 0.110 0.000 1.307 187 W CB -0.417 29.092 29.460 0.083 0.000 1.157 187 W HN 0.063 nan 8.180 nan 0.000 0.483 188 S N 1.473 117.427 115.700 0.423 0.000 2.387 188 S HA -0.250 4.085 4.470 -0.225 0.000 0.230 188 S C 1.685 176.395 174.600 0.183 0.000 1.035 188 S CA 1.670 60.075 58.200 0.343 0.000 1.014 188 S CB -0.785 62.563 63.200 0.246 0.000 0.836 188 S HN 0.252 nan 8.310 nan 0.000 0.466 189 L N 1.747 123.042 121.223 0.121 0.000 2.240 189 L HA 0.186 4.391 4.340 -0.225 0.000 0.211 189 L C 2.193 179.123 176.870 0.100 0.000 1.106 189 L CA 1.406 56.297 54.840 0.084 0.000 0.793 189 L CB -1.101 41.002 42.059 0.074 0.000 0.927 189 L HN 0.297 nan 8.230 nan 0.000 0.446 190 G N -1.602 107.223 108.800 0.042 0.000 2.421 190 G HA2 -0.209 3.616 3.960 -0.225 0.000 0.217 190 G HA3 -0.209 3.616 3.960 -0.225 0.000 0.217 190 G C 1.506 176.351 174.900 -0.091 0.000 1.143 190 G CA 0.877 45.978 45.100 0.001 0.000 0.784 190 G HN 0.498 nan 8.290 nan 0.000 0.541 191 C N 0.275 119.507 119.300 -0.112 0.000 2.466 191 C HA 0.150 4.475 4.460 -0.225 0.000 0.278 191 C C 2.765 177.802 174.990 0.078 0.000 1.288 191 C CA 0.162 59.123 59.018 -0.094 0.000 1.722 191 C CB -0.859 26.926 27.740 0.075 0.000 2.017 191 C HN 0.459 nan 8.230 nan 0.000 0.488 192 I N 0.328 121.014 120.570 0.194 0.000 2.361 192 I HA -0.190 3.845 4.170 -0.225 0.000 0.251 192 I C 2.440 178.676 176.117 0.197 0.000 1.133 192 I CA 1.358 62.764 61.300 0.177 0.000 1.413 192 I CB -0.481 37.559 38.000 0.066 0.000 1.073 192 I HN 0.262 nan 8.210 nan 0.000 0.424 193 F N 2.149 122.094 119.950 -0.008 0.000 2.084 193 F HA -0.173 4.210 4.527 -0.239 0.000 0.296 193 F C 2.484 178.240 175.800 -0.074 0.000 1.111 193 F CA 1.403 59.395 58.000 -0.013 0.000 1.224 193 F CB -0.905 38.069 39.000 -0.043 0.000 0.991 193 F HN 0.019 nan 8.300 nan 0.000 0.471 194 A N -0.046 122.622 122.820 -0.253 0.000 1.902 194 A HA -0.239 3.946 4.320 -0.225 0.000 0.217 194 A C 2.267 179.695 177.584 -0.259 0.000 1.181 194 A CA 1.725 53.490 52.037 -0.455 0.000 0.623 194 A CB -1.057 17.614 19.000 -0.548 0.000 0.818 194 A HN 0.576 nan 8.150 nan 0.000 0.443 195 E N -0.926 119.197 120.200 -0.128 0.000 2.150 195 E HA -0.188 4.027 4.350 -0.225 0.000 0.193 195 E C 1.936 178.538 176.600 0.003 0.000 0.985 195 E CA 1.262 57.630 56.400 -0.054 0.000 0.814 195 E CB -0.183 29.553 29.700 0.059 0.000 0.752 195 E HN 0.642 nan 8.360 nan 0.000 0.466 196 M N -0.182 119.460 119.600 0.070 0.000 2.319 196 M HA -0.091 4.254 4.480 -0.225 0.000 0.265 196 M C 1.599 177.944 176.300 0.074 0.000 1.068 196 M CA 0.878 56.257 55.300 0.130 0.000 1.118 196 M CB 0.387 33.141 32.600 0.256 0.000 1.395 196 M HN 0.055 nan 8.290 nan 0.000 0.435 197 V N -0.791 119.119 119.914 -0.006 0.000 2.725 197 V HA -0.099 3.885 4.120 -0.225 0.000 0.247 197 V C 2.238 178.270 176.094 -0.104 0.000 1.058 197 V CA 1.902 64.160 62.300 -0.069 0.000 1.080 197 V CB -0.434 31.265 31.823 -0.207 0.000 0.713 197 V HN 0.689 nan 8.190 nan 0.000 0.465 198 T N -3.438 111.036 114.554 -0.133 0.000 3.001 198 T HA 0.157 4.372 4.350 -0.225 0.000 0.251 198 T C 1.097 175.735 174.700 -0.102 0.000 1.040 198 T CA 0.176 62.195 62.100 -0.136 0.000 0.985 198 T CB 0.120 68.874 68.868 -0.190 0.000 1.011 198 T HN 0.388 nan 8.240 nan 0.000 0.509 199 R N 0.420 120.876 120.500 -0.074 0.000 3.954 199 R HA -0.147 4.058 4.340 -0.225 0.000 0.422 199 R C -0.091 176.179 176.300 -0.050 0.000 1.091 199 R CA 1.350 57.420 56.100 -0.049 0.000 1.168 199 R CB -1.867 28.401 30.300 -0.055 0.000 1.752 199 R HN 0.793 nan 8.270 nan 0.000 0.547 200 R N -0.779 119.669 120.500 -0.087 0.000 2.698 200 R HA 0.760 4.965 4.340 -0.225 0.000 0.275 200 R C -0.760 175.438 176.300 -0.170 0.000 1.001 200 R CA -0.412 55.620 56.100 -0.114 0.000 0.896 200 R CB 1.532 31.743 30.300 -0.148 0.000 1.218 200 R HN 0.048 nan 8.270 nan 0.000 0.462 201 A N 3.006 125.697 122.820 -0.215 0.000 2.540 201 A HA 0.067 4.252 4.320 -0.225 0.000 0.239 201 A C 1.014 178.336 177.584 -0.436 0.000 1.061 201 A CA -0.438 51.412 52.037 -0.311 0.000 0.758 201 A CB 0.097 18.768 19.000 -0.550 0.000 0.991 201 A HN 0.883 nan 8.150 nan 0.000 0.502 202 L N 1.073 121.983 121.223 -0.522 0.000 2.093 202 L HA -0.005 4.199 4.340 -0.225 0.000 0.208 202 L C -0.158 176.222 176.870 -0.817 0.000 1.085 202 L CA 1.336 55.690 54.840 -0.810 0.000 0.755 202 L CB -0.143 41.178 42.059 -1.230 0.000 0.904 202 L HN 0.762 nan 8.230 nan 0.000 0.435 203 F N -0.055 119.700 119.950 -0.325 0.000 2.710 203 F HA 0.313 4.698 4.527 -0.236 0.000 0.345 203 F C -2.204 173.315 175.800 -0.468 0.000 1.362 203 F CA -2.811 55.011 58.000 -0.296 0.000 1.175 203 F CB 0.260 39.182 39.000 -0.131 0.000 1.561 203 F HN -0.094 nan 8.300 nan 0.000 0.593 204 P HA 0.194 nan 4.420 nan 0.000 0.238 204 P C 0.488 177.508 177.300 -0.466 0.000 1.794 204 P CA 0.310 62.681 63.100 -1.215 0.000 1.088 204 P CB 0.675 31.545 31.700 -1.384 0.000 1.923 205 G N 2.415 111.146 108.800 -0.114 0.000 2.476 205 G HA2 0.211 4.035 3.960 -0.225 0.000 0.269 205 G HA3 0.211 4.035 3.960 -0.225 0.000 0.269 205 G C 0.512 175.509 174.900 0.161 0.000 1.195 205 G CA -0.516 44.601 45.100 0.028 0.000 0.843 205 G HN 0.302 nan 8.290 nan 0.000 0.545 206 D N -1.688 118.760 120.400 0.081 0.000 2.339 206 D HA 0.133 4.637 4.640 -0.225 0.000 0.217 206 D C 0.962 177.287 176.300 0.042 0.000 1.050 206 D CA 0.419 54.471 54.000 0.087 0.000 0.856 206 D CB 0.287 41.120 40.800 0.055 0.000 0.922 206 D HN 0.433 nan 8.370 nan 0.000 0.518 207 S N -2.052 113.653 115.700 0.009 0.000 2.643 207 S HA 0.254 4.589 4.470 -0.225 0.000 0.270 207 S C 0.505 175.072 174.600 -0.055 0.000 1.166 207 S CA -0.862 57.321 58.200 -0.028 0.000 0.815 207 S CB 1.491 64.656 63.200 -0.057 0.000 1.139 207 S HN -0.058 nan 8.310 nan 0.000 0.472 208 E N -0.351 119.807 120.200 -0.070 0.000 2.106 208 E HA -0.106 4.109 4.350 -0.225 0.000 0.192 208 E C 1.598 178.092 176.600 -0.176 0.000 0.984 208 E CA 1.151 57.498 56.400 -0.089 0.000 0.806 208 E CB -0.146 29.519 29.700 -0.059 0.000 0.750 208 E HN 0.563 nan 8.360 nan 0.000 0.458 209 I N 1.455 121.884 120.570 -0.235 0.000 2.353 209 I HA -0.171 3.864 4.170 -0.225 0.000 0.248 209 I C 1.764 177.490 176.117 -0.651 0.000 1.119 209 I CA 1.523 62.553 61.300 -0.449 0.000 1.417 209 I CB -0.153 37.583 38.000 -0.440 0.000 1.078 209 I HN 0.099 nan 8.210 nan 0.000 0.421 210 D N -0.639 119.527 120.400 -0.390 0.000 2.183 210 D HA -0.248 4.256 4.640 -0.225 0.000 0.203 210 D C 2.129 178.319 176.300 -0.183 0.000 0.969 210 D CA 0.972 54.819 54.000 -0.256 0.000 0.842 210 D CB -0.031 40.703 40.800 -0.110 0.000 0.957 210 D HN 0.349 nan 8.370 nan 0.000 0.484 211 Q N -0.040 119.655 119.800 -0.175 0.000 2.079 211 Q HA -0.036 4.169 4.340 -0.225 0.000 0.200 211 Q C 2.076 177.907 176.000 -0.282 0.000 0.974 211 Q CA 1.266 56.985 55.803 -0.140 0.000 0.840 211 Q CB -0.385 28.315 28.738 -0.064 0.000 0.898 211 Q HN 0.402 nan 8.270 nan 0.000 0.430 212 L N -0.761 120.223 121.223 -0.398 0.000 2.027 212 L HA -0.123 4.082 4.340 -0.225 0.000 0.206 212 L C 2.023 178.292 176.870 -1.001 0.000 1.074 212 L CA 0.808 55.220 54.840 -0.713 0.000 0.745 212 L CB -0.437 41.233 42.059 -0.648 0.000 0.898 212 L HN 0.241 nan 8.230 nan 0.000 0.433 213 F N 0.172 119.720 119.950 -0.671 0.000 2.216 213 F HA -0.176 4.215 4.527 -0.227 0.000 0.300 213 F C 2.688 178.306 175.800 -0.303 0.000 1.085 213 F CA 1.033 58.853 58.000 -0.301 0.000 1.326 213 F CB -0.858 38.175 39.000 0.054 0.000 1.027 213 F HN -0.035 nan 8.300 nan 0.000 0.497 214 R N 0.414 120.838 120.500 -0.126 0.000 2.073 214 R HA -0.108 4.097 4.340 -0.225 0.000 0.234 214 R C 2.279 178.433 176.300 -0.242 0.000 1.134 214 R CA 1.224 57.236 56.100 -0.148 0.000 0.952 214 R CB -0.669 29.585 30.300 -0.077 0.000 0.850 214 R HN 0.234 nan 8.270 nan 0.000 0.433 215 I N -0.305 119.961 120.570 -0.506 0.000 2.226 215 I HA -0.269 3.766 4.170 -0.225 0.000 0.245 215 I C 1.507 177.621 176.117 -0.006 0.000 1.100 215 I CA 1.012 61.901 61.300 -0.684 0.000 1.374 215 I CB -0.287 37.397 38.000 -0.527 0.000 1.057 215 I HN 0.081 nan 8.210 nan 0.000 0.413 216 F N 1.348 121.347 119.950 0.082 0.000 2.171 216 F HA -0.123 4.269 4.527 -0.225 0.000 0.300 216 F C 2.634 178.524 175.800 0.149 0.000 1.090 216 F CA 1.046 59.207 58.000 0.269 0.000 1.293 216 F CB -1.307 37.954 39.000 0.435 0.000 1.013 216 F HN 0.013 nan 8.300 nan 0.000 0.486 217 R N -0.496 119.907 120.500 -0.161 0.000 2.091 217 R HA -0.119 4.086 4.340 -0.225 0.000 0.238 217 R C 2.049 178.214 176.300 -0.224 0.000 1.136 217 R CA 1.978 57.620 56.100 -0.763 0.000 0.959 217 R CB -1.033 28.648 30.300 -1.031 0.000 0.856 217 R HN 0.223 nan 8.270 nan 0.000 0.437 218 T N 1.066 115.620 114.554 -0.001 0.000 2.852 218 T HA 0.090 4.305 4.350 -0.225 0.000 0.256 218 T C 1.658 176.492 174.700 0.223 0.000 1.038 218 T CA 0.762 62.947 62.100 0.142 0.000 1.141 218 T CB 0.096 69.158 68.868 0.322 0.000 0.869 218 T HN 0.099 nan 8.240 nan 0.000 0.439 219 L N 0.679 122.065 121.223 0.270 0.000 2.592 219 L HA 0.372 4.577 4.340 -0.225 0.000 0.227 219 L C 1.122 178.197 176.870 0.342 0.000 1.127 219 L CA -0.318 54.679 54.840 0.262 0.000 0.884 219 L CB -0.644 41.503 42.059 0.147 0.000 1.065 219 L HN 0.418 nan 8.230 nan 0.000 0.457 220 G N 0.329 109.344 108.800 0.358 0.000 2.721 220 G HA2 -0.195 3.630 3.960 -0.225 0.000 0.686 220 G HA3 -0.195 3.630 3.960 -0.225 0.000 0.686 220 G C -0.262 174.845 174.900 0.345 0.000 1.236 220 G CA -0.828 44.476 45.100 0.340 0.000 0.786 220 G HN -0.023 nan 8.290 nan 0.000 0.616 221 T N 4.971 119.634 114.554 0.183 0.000 2.834 221 T HA 0.497 4.712 4.350 -0.225 0.000 0.298 221 T C -1.248 173.299 174.700 -0.255 0.000 0.966 221 T CA 0.041 62.028 62.100 -0.189 0.000 1.141 221 T CB 1.222 69.990 68.868 -0.168 0.000 0.905 221 T HN 0.658 nan 8.240 nan 0.000 0.535 222 P HA 0.273 nan 4.420 nan 0.000 0.271 222 P C -0.919 176.256 177.300 -0.209 0.000 1.218 222 P CA -0.237 62.591 63.100 -0.454 0.000 0.780 222 P CB 0.768 32.060 31.700 -0.681 0.000 0.901 223 D N -0.249 120.060 120.400 -0.152 0.000 2.759 223 D HA 0.125 4.630 4.640 -0.225 0.000 0.321 223 D C 0.648 176.867 176.300 -0.136 0.000 1.267 223 D CA -0.512 53.404 54.000 -0.139 0.000 0.933 223 D CB 0.059 40.826 40.800 -0.055 0.000 1.431 223 D HN 0.092 nan 8.370 nan 0.000 0.504 224 E N -0.473 119.648 120.200 -0.130 0.000 2.268 224 E HA -0.016 4.199 4.350 -0.225 0.000 0.195 224 E C 1.917 178.515 176.600 -0.004 0.000 0.995 224 E CA 0.566 56.913 56.400 -0.090 0.000 0.836 224 E CB -0.020 29.625 29.700 -0.093 0.000 0.763 224 E HN 0.368 nan 8.360 nan 0.000 0.491 225 V N 0.989 120.908 119.914 0.008 0.000 2.255 225 V HA -0.188 3.797 4.120 -0.225 0.000 0.243 225 V C 2.607 178.754 176.094 0.087 0.000 1.038 225 V CA 1.764 64.088 62.300 0.041 0.000 1.008 225 V CB -0.849 30.991 31.823 0.030 0.000 0.645 225 V HN 0.222 nan 8.190 nan 0.000 0.449 226 V N -4.435 115.537 119.914 0.097 0.000 2.871 226 V HA 0.016 4.001 4.120 -0.225 0.000 0.256 226 V C 0.758 177.016 176.094 0.274 0.000 1.082 226 V CA 0.652 63.042 62.300 0.151 0.000 1.105 226 V CB -0.173 31.731 31.823 0.135 0.000 0.713 226 V HN 0.624 nan 8.190 nan 0.000 0.473 227 W N 2.168 123.467 121.300 -0.000 0.000 2.409 227 W HA 0.603 5.132 4.660 -0.219 0.000 0.285 227 W C -3.470 173.028 176.519 -0.035 0.000 1.030 227 W CA -3.330 54.025 57.345 0.017 0.000 1.330 227 W CB 0.916 30.335 29.460 -0.069 0.000 1.236 227 W HN 0.078 nan 8.180 nan 0.000 0.341 228 P HA 0.285 nan 4.420 nan 0.000 0.267 228 P C 0.804 178.155 177.300 0.085 0.000 1.209 228 P CA 2.019 65.198 63.100 0.132 0.000 0.763 228 P CB 0.855 32.641 31.700 0.143 0.000 0.816 229 G N 2.111 110.850 108.800 -0.101 0.000 2.157 229 G HA2 -0.286 3.538 3.960 -0.225 0.000 0.248 229 G HA3 -0.286 3.538 3.960 -0.225 0.000 0.248 229 G C 0.910 175.546 174.900 -0.439 0.000 0.979 229 G CA 0.095 45.098 45.100 -0.161 0.000 0.650 229 G HN 0.511 nan 8.290 nan 0.000 0.529 230 V N 1.593 121.031 119.914 -0.792 0.000 2.626 230 V HA -0.054 3.931 4.120 -0.225 0.000 0.252 230 V C 2.811 178.328 176.094 -0.962 0.000 1.067 230 V CA 3.493 65.014 62.300 -1.300 0.000 1.081 230 V CB -0.444 30.535 31.823 -1.407 0.000 0.686 230 V HN 1.055 nan 8.190 nan 0.000 0.468 231 T N -3.541 110.568 114.554 -0.742 0.000 3.163 231 T HA -0.005 4.210 4.350 -0.225 0.000 0.260 231 T C 1.605 176.160 174.700 -0.241 0.000 1.156 231 T CA 1.160 62.949 62.100 -0.517 0.000 1.072 231 T CB -0.088 68.583 68.868 -0.330 0.000 0.937 231 T HN 0.407 nan 8.240 nan 0.000 0.528 232 S N 0.781 116.334 115.700 -0.246 0.000 2.535 232 S HA 0.353 4.687 4.470 -0.225 0.000 0.214 232 S C 0.669 175.218 174.600 -0.084 0.000 0.980 232 S CA -0.247 57.877 58.200 -0.126 0.000 0.907 232 S CB -0.147 62.995 63.200 -0.096 0.000 0.790 232 S HN 0.454 nan 8.310 nan 0.000 0.510 233 M N 2.224 121.748 119.600 -0.127 0.000 2.184 233 M HA 0.210 4.555 4.480 -0.225 0.000 0.351 233 M C -1.899 174.427 176.300 0.044 0.000 1.395 233 M CA -2.172 53.106 55.300 -0.036 0.000 1.117 233 M CB -0.169 32.378 32.600 -0.087 0.000 1.708 233 M HN -0.171 nan 8.290 nan 0.000 0.468 234 P HA -0.177 nan 4.420 nan 0.000 0.217 234 P C 0.260 177.604 177.300 0.074 0.000 1.148 234 P CA 1.500 64.635 63.100 0.058 0.000 0.834 234 P CB 0.243 31.980 31.700 0.063 0.000 0.783 235 D N -3.248 117.220 120.400 0.114 0.000 2.463 235 D HA 0.050 4.555 4.640 -0.225 0.000 0.224 235 D C -0.074 176.364 176.300 0.231 0.000 1.174 235 D CA -0.303 53.783 54.000 0.144 0.000 0.829 235 D CB -0.167 40.721 40.800 0.146 0.000 0.993 235 D HN 0.209 nan 8.370 nan 0.000 0.497 236 Y N 1.996 122.331 120.300 0.058 0.000 2.319 236 Y HA 0.237 4.651 4.550 -0.227 0.000 0.328 236 Y C -0.241 175.491 175.900 -0.280 0.000 1.133 236 Y CA -0.078 58.028 58.100 0.010 0.000 1.265 236 Y CB 0.596 39.008 38.460 -0.080 0.000 1.218 236 Y HN -0.386 nan 8.280 nan 0.000 0.508 237 K N 8.017 127.445 120.400 -1.620 0.000 2.443 237 K HA 0.273 4.457 4.320 -0.225 0.000 0.252 237 K C -2.313 173.314 176.600 -1.621 0.000 0.933 237 K CA -2.188 53.292 56.287 -1.346 0.000 0.792 237 K CB 1.906 33.812 32.500 -0.991 0.000 1.185 237 K HN 0.417 nan 8.250 nan 0.000 0.425 238 P HA -0.073 nan 4.420 nan 0.000 0.239 238 P C 0.407 177.468 177.300 -0.398 0.000 1.184 238 P CA 0.716 63.500 63.100 -0.526 0.000 0.760 238 P CB 0.317 31.874 31.700 -0.239 0.000 0.884 239 S N -2.346 113.080 115.700 -0.457 0.000 2.557 239 S HA 0.164 4.499 4.470 -0.225 0.000 0.223 239 S C 0.488 174.994 174.600 -0.156 0.000 0.969 239 S CA -0.709 57.334 58.200 -0.260 0.000 0.927 239 S CB -0.775 62.311 63.200 -0.190 0.000 0.806 239 S HN -0.210 nan 8.310 nan 0.000 0.489 240 F N 3.415 123.253 119.950 -0.187 0.000 2.589 240 F HA 0.342 4.736 4.527 -0.222 0.000 0.352 240 F C -2.033 173.561 175.800 -0.343 0.000 1.168 240 F CA -2.142 55.769 58.000 -0.148 0.000 1.353 240 F CB -0.648 38.313 39.000 -0.064 0.000 1.116 240 F HN 0.024 nan 8.300 nan 0.000 0.608 241 P HA -0.020 nan 4.420 nan 0.000 0.266 241 P C -0.810 176.049 177.300 -0.735 0.000 1.195 241 P CA 0.123 62.729 63.100 -0.824 0.000 0.768 241 P CB 0.428 31.174 31.700 -1.589 0.000 0.838 242 K N 3.345 123.347 120.400 -0.664 0.000 2.281 242 K HA 0.320 4.504 4.320 -0.225 0.000 0.272 242 K C -0.557 175.825 176.600 -0.364 0.000 1.048 242 K CA -0.017 56.044 56.287 -0.377 0.000 0.898 242 K CB 0.639 33.009 32.500 -0.215 0.000 1.128 242 K HN 0.521 nan 8.250 nan 0.000 0.460 243 W N 0.438 121.741 121.300 0.005 0.000 2.820 243 W HA 0.608 5.134 4.660 -0.224 0.000 0.350 243 W C -0.158 176.388 176.519 0.046 0.000 1.116 243 W CA -1.129 56.237 57.345 0.035 0.000 1.146 243 W CB 1.874 31.377 29.460 0.073 0.000 1.433 243 W HN 0.434 nan 8.180 nan 0.000 0.561 244 A N 1.735 124.748 122.820 0.321 0.000 2.320 244 A HA 0.672 4.857 4.320 -0.225 0.000 0.334 244 A C -0.310 177.378 177.584 0.172 0.000 1.147 244 A CA -0.798 51.353 52.037 0.191 0.000 0.820 244 A CB 1.007 20.086 19.000 0.131 0.000 1.218 244 A HN 0.511 nan 8.150 nan 0.000 0.482 245 R N 1.521 122.100 120.500 0.131 0.000 2.458 245 R HA 0.114 4.319 4.340 -0.225 0.000 0.303 245 R C -0.094 176.243 176.300 0.062 0.000 1.013 245 R CA 0.901 57.059 56.100 0.097 0.000 1.026 245 R CB -0.501 29.822 30.300 0.039 0.000 0.948 245 R HN 0.754 nan 8.270 nan 0.000 0.417 246 Q N 2.089 121.940 119.800 0.085 0.000 2.312 246 Q HA 0.097 4.302 4.340 -0.225 0.000 0.236 246 Q C -0.642 175.405 176.000 0.078 0.000 0.965 246 Q CA -0.416 55.436 55.803 0.081 0.000 0.894 246 Q CB 0.837 29.632 28.738 0.095 0.000 1.225 246 Q HN 0.597 nan 8.270 nan 0.000 0.478 247 D N 0.533 120.976 120.400 0.072 0.000 2.325 247 D HA 0.014 4.518 4.640 -0.225 0.000 0.251 247 D C 0.042 176.458 176.300 0.194 0.000 1.196 247 D CA -0.035 54.005 54.000 0.067 0.000 0.866 247 D CB 0.421 41.241 40.800 0.034 0.000 1.101 247 D HN 0.356 nan 8.370 nan 0.000 0.476 248 F N 1.812 121.722 119.950 -0.067 0.000 2.333 248 F HA -0.157 4.236 4.527 -0.224 0.000 0.300 248 F C 2.603 178.340 175.800 -0.106 0.000 1.083 248 F CA 0.935 58.873 58.000 -0.102 0.000 1.395 248 F CB -0.983 37.946 39.000 -0.119 0.000 1.056 248 F HN 0.430 nan 8.300 nan 0.000 0.529 249 S N -1.002 114.763 115.700 0.109 0.000 2.447 249 S HA -0.109 4.225 4.470 -0.225 0.000 0.233 249 S C 1.897 176.493 174.600 -0.007 0.000 1.006 249 S CA 0.609 58.825 58.200 0.027 0.000 0.957 249 S CB -0.103 63.109 63.200 0.021 0.000 0.773 249 S HN 0.190 nan 8.310 nan 0.000 0.507 250 K N 1.093 121.497 120.400 0.006 0.000 2.141 250 K HA 0.286 4.471 4.320 -0.225 0.000 0.202 250 K C 2.241 178.801 176.600 -0.067 0.000 1.045 250 K CA 0.870 57.143 56.287 -0.023 0.000 0.971 250 K CB -1.018 31.480 32.500 -0.005 0.000 0.795 250 K HN 0.337 nan 8.250 nan 0.000 0.459 251 V N 1.943 121.810 119.914 -0.079 0.000 2.343 251 V HA -0.124 3.861 4.120 -0.225 0.000 0.247 251 V C 1.468 177.394 176.094 -0.280 0.000 1.051 251 V CA 1.417 63.604 62.300 -0.189 0.000 1.036 251 V CB -0.384 31.290 31.823 -0.249 0.000 0.654 251 V HN 0.144 nan 8.190 nan 0.000 0.451 252 V N -3.554 116.182 119.914 -0.298 0.000 2.320 252 V HA 0.429 4.414 4.120 -0.225 0.000 0.257 252 V C -1.877 174.095 176.094 -0.205 0.000 0.996 252 V CA -1.535 60.574 62.300 -0.319 0.000 0.928 252 V CB 0.508 32.037 31.823 -0.491 0.000 1.169 252 V HN 0.198 nan 8.190 nan 0.000 0.475 253 P HA -0.060 nan 4.420 nan 0.000 0.216 253 P C -1.226 176.029 177.300 -0.076 0.000 1.157 253 P CA 2.133 65.178 63.100 -0.092 0.000 0.880 253 P CB -0.814 30.837 31.700 -0.080 0.000 0.791 254 P HA -0.030 nan 4.420 nan 0.000 0.221 254 P C 0.331 177.611 177.300 -0.034 0.000 1.150 254 P CA 0.453 63.522 63.100 -0.051 0.000 0.800 254 P CB -0.181 31.490 31.700 -0.049 0.000 0.787 255 L N 1.642 122.818 121.223 -0.078 0.000 2.490 255 L HA 0.075 4.280 4.340 -0.225 0.000 0.274 255 L C 0.565 177.423 176.870 -0.019 0.000 1.201 255 L CA -0.059 54.741 54.840 -0.067 0.000 0.869 255 L CB -0.285 41.638 42.059 -0.228 0.000 1.123 255 L HN 0.017 nan 8.230 nan 0.000 0.484 256 D N 1.883 122.318 120.400 0.057 0.000 2.411 256 D HA 0.018 4.523 4.640 -0.225 0.000 0.251 256 D C 0.756 177.080 176.300 0.041 0.000 1.201 256 D CA -0.361 53.682 54.000 0.071 0.000 0.996 256 D CB 0.364 41.243 40.800 0.132 0.000 1.101 256 D HN 0.619 nan 8.370 nan 0.000 0.504 257 E N -0.677 119.554 120.200 0.053 0.000 2.130 257 E HA -0.240 3.975 4.350 -0.225 0.000 0.196 257 E C 1.084 177.723 176.600 0.064 0.000 0.998 257 E CA 1.707 58.136 56.400 0.048 0.000 0.806 257 E CB 0.063 29.792 29.700 0.049 0.000 0.738 257 E HN 0.398 nan 8.360 nan 0.000 0.459 258 D N -1.094 119.378 120.400 0.120 0.000 2.149 258 D HA -0.074 4.431 4.640 -0.225 0.000 0.201 258 D C 1.828 178.083 176.300 -0.075 0.000 0.972 258 D CA 1.219 55.343 54.000 0.206 0.000 0.835 258 D CB -0.363 40.649 40.800 0.353 0.000 0.966 258 D HN 0.355 nan 8.370 nan 0.000 0.476 259 G N 0.617 109.228 108.800 -0.315 0.000 2.422 259 G HA2 -0.224 3.601 3.960 -0.225 0.000 0.218 259 G HA3 -0.224 3.601 3.960 -0.225 0.000 0.218 259 G C 1.761 176.391 174.900 -0.450 0.000 1.140 259 G CA 0.136 44.679 45.100 -0.929 0.000 0.775 259 G HN 0.207 nan 8.290 nan 0.000 0.545 260 R N 0.257 120.638 120.500 -0.199 0.000 2.075 260 R HA 0.029 4.234 4.340 -0.225 0.000 0.226 260 R C 2.880 179.206 176.300 0.043 0.000 1.114 260 R CA 1.137 57.217 56.100 -0.032 0.000 0.972 260 R CB -0.500 29.836 30.300 0.061 0.000 0.869 260 R HN 0.383 nan 8.270 nan 0.000 0.437 261 S N 1.213 116.924 115.700 0.017 0.000 2.370 261 S HA -0.153 4.181 4.470 -0.225 0.000 0.226 261 S C 1.918 176.535 174.600 0.029 0.000 1.033 261 S CA 1.185 59.432 58.200 0.078 0.000 1.011 261 S CB -0.133 63.189 63.200 0.204 0.000 0.852 261 S HN 0.216 nan 8.310 nan 0.000 0.457 262 L N 1.204 122.292 121.223 -0.225 0.000 2.044 262 L HA 0.141 4.346 4.340 -0.225 0.000 0.205 262 L C 2.212 179.041 176.870 -0.068 0.000 1.075 262 L CA 1.720 56.334 54.840 -0.375 0.000 0.747 262 L CB -0.956 40.630 42.059 -0.789 0.000 0.903 262 L HN 0.456 nan 8.230 nan 0.000 0.435 263 L N -0.856 120.360 121.223 -0.012 0.000 2.013 263 L HA -0.226 3.979 4.340 -0.225 0.000 0.212 263 L C 2.690 179.631 176.870 0.119 0.000 1.073 263 L CA 2.267 57.125 54.840 0.031 0.000 0.753 263 L CB -1.184 40.729 42.059 -0.243 0.000 0.890 263 L HN 0.476 nan 8.230 nan 0.000 0.432 264 S N -1.252 114.591 115.700 0.237 0.000 2.383 264 S HA -0.257 4.077 4.470 -0.225 0.000 0.229 264 S C 1.920 176.580 174.600 0.101 0.000 1.030 264 S CA 1.738 60.056 58.200 0.196 0.000 1.002 264 S CB -0.262 62.927 63.200 -0.019 0.000 0.829 264 S HN 0.741 nan 8.310 nan 0.000 0.467 265 Q N -0.500 119.364 119.800 0.107 0.000 2.331 265 Q HA 0.168 4.373 4.340 -0.225 0.000 0.203 265 Q C 2.060 178.144 176.000 0.140 0.000 0.944 265 Q CA 0.888 56.778 55.803 0.144 0.000 0.892 265 Q CB -0.082 28.740 28.738 0.139 0.000 0.983 265 Q HN 0.596 nan 8.270 nan 0.000 0.482 266 M N -0.437 119.222 119.600 0.099 0.000 2.506 266 M HA -0.026 4.319 4.480 -0.225 0.000 0.260 266 M C 0.769 177.103 176.300 0.057 0.000 1.104 266 M CA 0.617 55.972 55.300 0.091 0.000 1.112 266 M CB 0.421 33.065 32.600 0.074 0.000 1.401 266 M HN 0.100 nan 8.290 nan 0.000 0.473 267 L N -1.088 120.136 121.223 0.002 0.000 2.667 267 L HA 0.190 4.394 4.340 -0.225 0.000 0.232 267 L C 0.405 177.329 176.870 0.090 0.000 1.138 267 L CA 0.194 54.932 54.840 -0.170 0.000 0.921 267 L CB -1.042 40.846 42.059 -0.286 0.000 1.180 267 L HN 0.146 nan 8.230 nan 0.000 0.487 268 H N -1.954 117.159 119.070 0.072 0.000 3.034 268 H HA -0.102 4.316 4.556 -0.229 0.000 0.324 268 H C 0.841 176.199 175.328 0.050 0.000 1.015 268 H CA 0.643 56.721 56.048 0.051 0.000 1.429 268 H CB 0.599 30.389 29.762 0.046 0.000 1.429 268 H HN 0.117 nan 8.280 nan 0.000 0.585 269 Y N 1.730 122.023 120.300 -0.011 0.000 2.097 269 Y HA -0.204 4.214 4.550 -0.221 0.000 0.282 269 Y C 1.325 176.708 175.900 -0.861 0.000 1.152 269 Y CA 1.811 59.722 58.100 -0.314 0.000 1.136 269 Y CB -0.251 38.087 38.460 -0.204 0.000 0.975 269 Y HN 0.680 nan 8.280 nan 0.000 0.498 270 D N 0.105 120.392 120.400 -0.189 0.000 2.339 270 D HA 0.055 4.560 4.640 -0.225 0.000 0.256 270 D C -1.954 174.239 176.300 -0.179 0.000 1.214 270 D CA -2.057 51.707 54.000 -0.393 0.000 0.877 270 D CB 1.252 42.075 40.800 0.038 0.000 1.111 270 D HN 0.008 nan 8.370 nan 0.000 0.478 271 P HA -0.111 nan 4.420 nan 0.000 0.218 271 P C 0.809 178.097 177.300 -0.020 0.000 1.148 271 P CA 0.808 63.883 63.100 -0.041 0.000 0.822 271 P CB 0.345 32.065 31.700 0.034 0.000 0.784 272 N N -0.709 117.986 118.700 -0.008 0.000 2.142 272 N HA -0.089 4.516 4.740 -0.225 0.000 0.186 272 N C 1.386 176.852 175.510 -0.074 0.000 1.023 272 N CA 1.170 54.215 53.050 -0.008 0.000 0.852 272 N CB -0.395 38.112 38.487 0.034 0.000 0.998 272 N HN 0.195 nan 8.380 nan 0.000 0.424 273 K N 0.239 120.529 120.400 -0.183 0.000 2.400 273 K HA 0.077 4.262 4.320 -0.225 0.000 0.194 273 K C 0.547 176.909 176.600 -0.396 0.000 1.033 273 K CA -0.152 55.920 56.287 -0.359 0.000 1.021 273 K CB 0.393 32.509 32.500 -0.640 0.000 0.808 273 K HN 0.072 nan 8.250 nan 0.000 0.505 274 R N 2.286 122.645 120.500 -0.235 0.000 2.421 274 R HA 0.067 4.272 4.340 -0.225 0.000 0.305 274 R C 0.031 176.337 176.300 0.010 0.000 1.039 274 R CA -0.048 56.028 56.100 -0.040 0.000 1.003 274 R CB 0.130 30.470 30.300 0.067 0.000 0.959 274 R HN 0.101 nan 8.270 nan 0.000 0.427 275 I N 3.516 124.117 120.570 0.053 0.000 2.993 275 I HA -0.166 3.869 4.170 -0.225 0.000 0.301 275 I C 0.325 176.493 176.117 0.085 0.000 1.229 275 I CA 0.865 62.212 61.300 0.078 0.000 1.435 275 I CB 0.606 38.676 38.000 0.116 0.000 1.328 275 I HN 0.806 nan 8.210 nan 0.000 0.584 276 S N 5.602 121.351 115.700 0.082 0.000 2.687 276 S HA 0.543 4.877 4.470 -0.225 0.000 0.283 276 S C 0.912 175.578 174.600 0.110 0.000 1.170 276 S CA -0.285 57.968 58.200 0.088 0.000 1.008 276 S CB 1.722 64.958 63.200 0.061 0.000 1.026 276 S HN 0.796 nan 8.310 nan 0.000 0.541 277 A N 1.380 124.280 122.820 0.133 0.000 1.908 277 A HA -0.109 4.076 4.320 -0.225 0.000 0.218 277 A C 2.114 179.726 177.584 0.048 0.000 1.181 277 A CA 1.981 54.074 52.037 0.093 0.000 0.627 277 A CB -1.014 18.043 19.000 0.095 0.000 0.818 277 A HN 0.806 nan 8.150 nan 0.000 0.445 278 K N -0.213 120.218 120.400 0.052 0.000 2.026 278 K HA 0.003 4.187 4.320 -0.225 0.000 0.208 278 K C 2.048 178.688 176.600 0.066 0.000 1.048 278 K CA 1.586 57.894 56.287 0.036 0.000 0.929 278 K CB -0.484 32.035 32.500 0.032 0.000 0.713 278 K HN 0.408 nan 8.250 nan 0.000 0.439 279 A N -0.174 122.699 122.820 0.088 0.000 2.067 279 A HA 0.120 4.305 4.320 -0.225 0.000 0.217 279 A C 2.169 179.865 177.584 0.186 0.000 1.156 279 A CA 1.376 53.484 52.037 0.119 0.000 0.683 279 A CB -0.537 18.524 19.000 0.102 0.000 0.808 279 A HN 0.308 nan 8.150 nan 0.000 0.455 280 A N -0.019 122.914 122.820 0.188 0.000 1.969 280 A HA 0.012 4.197 4.320 -0.225 0.000 0.218 280 A C 2.043 179.864 177.584 0.395 0.000 1.169 280 A CA 1.240 53.444 52.037 0.278 0.000 0.635 280 A CB -0.515 18.609 19.000 0.207 0.000 0.810 280 A HN 0.459 nan 8.150 nan 0.000 0.445 281 L N -0.984 120.361 121.223 0.204 0.000 2.131 281 L HA -0.160 4.045 4.340 -0.225 0.000 0.210 281 L C 2.674 179.756 176.870 0.354 0.000 1.092 281 L CA 0.977 55.907 54.840 0.151 0.000 0.759 281 L CB -0.313 41.725 42.059 -0.035 0.000 0.903 281 L HN 0.438 nan 8.230 nan 0.000 0.435 282 A N -2.317 120.680 122.820 0.296 0.000 2.251 282 A HA -0.043 4.141 4.320 -0.225 0.000 0.209 282 A C 0.863 178.617 177.584 0.283 0.000 1.187 282 A CA -0.156 52.033 52.037 0.254 0.000 0.823 282 A CB -0.616 18.479 19.000 0.158 0.000 0.846 282 A HN 0.295 nan 8.150 nan 0.000 0.486 283 H N 0.649 119.912 119.070 0.321 0.000 2.815 283 H HA 0.097 4.522 4.556 -0.220 0.000 0.350 283 H C -1.772 173.688 175.328 0.220 0.000 1.080 283 H CA -1.204 54.996 56.048 0.253 0.000 1.433 283 H CB 1.130 31.046 29.762 0.257 0.000 1.432 283 H HN -0.006 nan 8.280 nan 0.000 0.592 284 P HA -0.200 nan 4.420 nan 0.000 0.218 284 P C 1.348 178.759 177.300 0.186 0.000 1.146 284 P CA 0.989 64.106 63.100 0.027 0.000 0.820 284 P CB -0.161 31.476 31.700 -0.105 0.000 0.778 285 F N -0.675 119.375 119.950 0.166 0.000 2.161 285 F HA -0.144 4.244 4.527 -0.230 0.000 0.300 285 F C 1.441 177.072 175.800 -0.281 0.000 1.089 285 F CA 1.349 59.269 58.000 -0.134 0.000 1.282 285 F CB -0.715 38.044 39.000 -0.402 0.000 1.010 285 F HN -0.164 nan 8.300 nan 0.000 0.485 286 F N -0.156 119.862 119.950 0.114 0.000 2.731 286 F HA 0.105 4.492 4.527 -0.233 0.000 0.304 286 F C 1.993 177.690 175.800 -0.170 0.000 1.133 286 F CA 0.037 57.966 58.000 -0.119 0.000 1.380 286 F CB -1.035 37.985 39.000 0.034 0.000 1.079 286 F HN -0.048 nan 8.300 nan 0.000 0.550 287 Q N 0.850 120.661 119.800 0.017 0.000 2.291 287 Q HA -0.160 4.044 4.340 -0.225 0.000 0.206 287 Q C 0.982 176.942 176.000 -0.067 0.000 0.976 287 Q CA 1.541 57.339 55.803 -0.008 0.000 0.875 287 Q CB -0.201 28.538 28.738 0.001 0.000 0.927 287 Q HN 0.448 nan 8.270 nan 0.000 0.450 288 D N -1.727 118.601 120.400 -0.120 0.000 2.571 288 D HA 0.044 4.549 4.640 -0.225 0.000 0.239 288 D C -0.197 176.001 176.300 -0.170 0.000 1.267 288 D CA -0.308 53.614 54.000 -0.130 0.000 0.823 288 D CB -0.637 40.094 40.800 -0.115 0.000 1.056 288 D HN 0.032 nan 8.370 nan 0.000 0.494 289 V N -0.248 119.533 119.914 -0.222 0.000 2.599 289 V HA 0.434 4.419 4.120 -0.225 0.000 0.300 289 V C 0.744 176.714 176.094 -0.207 0.000 1.034 289 V CA 0.271 62.412 62.300 -0.264 0.000 1.115 289 V CB 0.044 31.561 31.823 -0.511 0.000 0.934 289 V HN 0.343 nan 8.190 nan 0.000 0.485 290 T N 1.799 116.267 114.554 -0.143 0.000 2.766 290 T HA 0.536 4.751 4.350 -0.225 0.000 0.245 290 T C 0.251 174.913 174.700 -0.064 0.000 1.045 290 T CA -0.178 61.866 62.100 -0.093 0.000 1.038 290 T CB 1.026 69.850 68.868 -0.073 0.000 2.089 290 T HN 0.764 nan 8.240 nan 0.000 0.546 291 K N 1.207 121.583 120.400 -0.039 0.000 3.542 291 K HA 0.277 4.462 4.320 -0.225 0.000 0.161 291 K C -2.965 173.627 176.600 -0.013 0.000 1.001 291 K CA -0.787 55.494 56.287 -0.010 0.000 0.817 291 K CB 0.383 32.890 32.500 0.012 0.000 0.742 291 K HN 0.359 nan 8.250 nan 0.000 0.466 292 P HA -0.029 nan 4.420 nan 0.000 0.269 292 P C -0.222 177.066 177.300 -0.020 0.000 1.215 292 P CA -0.545 62.538 63.100 -0.029 0.000 0.780 292 P CB 0.631 32.306 31.700 -0.042 0.000 0.898 293 V N -0.126 119.789 119.914 0.001 0.000 2.881 293 V HA 0.334 4.319 4.120 -0.225 0.000 0.303 293 V C -1.754 174.357 176.094 0.028 0.000 1.070 293 V CA -1.575 60.737 62.300 0.019 0.000 1.074 293 V CB -0.744 31.094 31.823 0.024 0.000 1.012 293 V HN 0.519 nan 8.190 nan 0.000 0.482 294 P HA 0.000 nan 4.420 nan 0.000 0.216 294 P CA 0.000 63.119 63.100 0.031 0.000 0.800 294 P CB 0.000 31.646 31.700 -0.089 0.000 0.726