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 2x17_1_O DATA FIRST_RESID 1 DATA SEQUENCE MLSERMLKAL NDQLNRELYS AYLYFAMAAY FEDLGLEGFA NWMKAQAEEE DATA SEQUENCE IGHALRFYNY IYDRNGRVEL DEIPKPPKEW ESPLKAFEAA YEHEKFISKS DATA SEQUENCE IYELAALAEE EKDYSTRAFL EWFINEQVEE EASVKKILDK LKFAKDSPQI DATA SEQUENCE LFMLDKELSA RAPKLPGLLM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.266 176.300 -0.057 0.000 1.140 1 M CA 0.000 55.260 55.300 -0.067 0.000 0.988 1 M CB 0.000 32.566 32.600 -0.056 0.000 1.302 2 L N 2.392 123.568 121.223 -0.078 0.000 2.452 2 L HA 0.483 4.825 4.340 0.003 0.000 0.267 2 L C 1.117 177.963 176.870 -0.041 0.000 1.188 2 L CA -0.185 54.623 54.840 -0.054 0.000 0.821 2 L CB 1.187 43.203 42.059 -0.071 0.000 1.102 2 L HN 0.952 nan 8.230 nan 0.000 0.470 3 S N -0.162 115.523 115.700 -0.024 0.000 2.624 3 S HA 0.053 4.525 4.470 0.003 0.000 0.263 3 S C 0.833 175.418 174.600 -0.026 0.000 1.287 3 S CA -0.483 57.703 58.200 -0.022 0.000 0.990 3 S CB 1.142 64.333 63.200 -0.015 0.000 0.950 3 S HN 0.761 nan 8.310 nan 0.000 0.561 4 E N 0.486 120.671 120.200 -0.024 0.000 2.110 4 E HA -0.192 4.160 4.350 0.003 0.000 0.193 4 E C 2.217 178.803 176.600 -0.023 0.000 0.988 4 E CA 0.836 57.221 56.400 -0.026 0.000 0.804 4 E CB -0.055 29.631 29.700 -0.022 0.000 0.745 4 E HN 0.729 nan 8.360 nan 0.000 0.458 5 R N -0.223 120.267 120.500 -0.017 0.000 2.093 5 R HA -0.102 4.240 4.340 0.003 0.000 0.224 5 R C 2.326 178.620 176.300 -0.009 0.000 1.101 5 R CA 1.141 57.232 56.100 -0.014 0.000 0.979 5 R CB -0.104 30.189 30.300 -0.011 0.000 0.877 5 R HN 0.155 nan 8.270 nan 0.000 0.441 6 M N 0.689 120.287 119.600 -0.003 0.000 2.117 6 M HA -0.120 4.362 4.480 0.003 0.000 0.262 6 M C 1.892 178.201 176.300 0.014 0.000 1.065 6 M CA 1.370 56.679 55.300 0.016 0.000 1.114 6 M CB -0.391 32.226 32.600 0.027 0.000 1.361 6 M HN 0.241 nan 8.290 nan 0.000 0.408 7 L N 0.093 121.307 121.223 -0.015 0.000 2.042 7 L HA -0.204 4.138 4.340 0.003 0.000 0.210 7 L C 2.293 179.143 176.870 -0.034 0.000 1.076 7 L CA 1.999 56.815 54.840 -0.039 0.000 0.749 7 L CB -0.762 41.256 42.059 -0.068 0.000 0.893 7 L HN 0.398 nan 8.230 nan 0.000 0.432 8 K N -1.068 119.315 120.400 -0.029 0.000 2.103 8 K HA -0.079 4.243 4.320 0.003 0.000 0.204 8 K C 1.953 178.533 176.600 -0.033 0.000 1.052 8 K CA 1.019 57.287 56.287 -0.031 0.000 0.945 8 K CB -0.122 32.361 32.500 -0.027 0.000 0.722 8 K HN 0.434 nan 8.250 nan 0.000 0.443 9 A N 0.946 123.753 122.820 -0.022 0.000 1.968 9 A HA -0.051 4.271 4.320 0.003 0.000 0.217 9 A C 1.983 179.543 177.584 -0.040 0.000 1.169 9 A CA 0.923 52.943 52.037 -0.029 0.000 0.638 9 A CB -0.345 18.650 19.000 -0.008 0.000 0.812 9 A HN 0.271 nan 8.150 nan 0.000 0.446 10 L N -0.509 120.720 121.223 0.011 0.000 2.131 10 L HA -0.100 4.242 4.340 0.003 0.000 0.206 10 L C 2.231 179.069 176.870 -0.053 0.000 1.087 10 L CA 0.733 55.608 54.840 0.058 0.000 0.767 10 L CB -0.459 41.718 42.059 0.197 0.000 0.917 10 L HN 0.367 nan 8.230 nan 0.000 0.441 11 N N 0.055 118.727 118.700 -0.046 0.000 2.188 11 N HA -0.164 4.578 4.740 0.003 0.000 0.184 11 N C 1.288 176.747 175.510 -0.084 0.000 1.018 11 N CA 1.245 54.264 53.050 -0.052 0.000 0.858 11 N CB -0.079 38.385 38.487 -0.039 0.000 0.989 11 N HN 0.296 nan 8.380 nan 0.000 0.426 12 D N 0.482 120.823 120.400 -0.100 0.000 2.144 12 D HA -0.119 4.523 4.640 0.003 0.000 0.200 12 D C 1.948 178.146 176.300 -0.170 0.000 0.978 12 D CA 0.803 54.742 54.000 -0.102 0.000 0.833 12 D CB -0.112 40.639 40.800 -0.081 0.000 0.961 12 D HN 0.181 nan 8.370 nan 0.000 0.470 13 Q N 0.478 120.090 119.800 -0.312 0.000 2.123 13 Q HA 0.004 4.346 4.340 0.003 0.000 0.199 13 Q C 2.107 177.763 176.000 -0.574 0.000 0.966 13 Q CA 0.668 56.152 55.803 -0.532 0.000 0.845 13 Q CB -0.428 27.780 28.738 -0.884 0.000 0.907 13 Q HN 0.312 nan 8.270 nan 0.000 0.439 14 L N 0.395 121.311 121.223 -0.511 0.000 2.042 14 L HA -0.226 4.116 4.340 0.003 0.000 0.210 14 L C 2.228 179.073 176.870 -0.042 0.000 1.076 14 L CA 1.738 56.464 54.840 -0.190 0.000 0.749 14 L CB -0.413 41.646 42.059 -0.000 0.000 0.893 14 L HN 0.415 nan 8.230 nan 0.000 0.432 15 N N -0.212 118.462 118.700 -0.043 0.000 2.244 15 N HA -0.190 4.552 4.740 0.003 0.000 0.183 15 N C 1.921 177.477 175.510 0.076 0.000 1.016 15 N CA 0.969 54.032 53.050 0.023 0.000 0.866 15 N CB 0.078 38.569 38.487 0.007 0.000 0.980 15 N HN 0.389 nan 8.380 nan 0.000 0.430 16 R N 0.512 121.033 120.500 0.036 0.000 2.115 16 R HA -0.008 4.334 4.340 0.003 0.000 0.230 16 R C 1.733 178.156 176.300 0.206 0.000 1.111 16 R CA 0.751 56.933 56.100 0.136 0.000 0.976 16 R CB 0.037 30.356 30.300 0.031 0.000 0.870 16 R HN 0.254 nan 8.270 nan 0.000 0.445 17 E N 0.798 121.067 120.200 0.115 0.000 2.107 17 E HA -0.126 4.226 4.350 0.003 0.000 0.191 17 E C 2.076 178.803 176.600 0.212 0.000 0.982 17 E CA 0.854 57.375 56.400 0.202 0.000 0.809 17 E CB -0.018 29.820 29.700 0.230 0.000 0.756 17 E HN 0.343 nan 8.360 nan 0.000 0.459 18 L N -0.109 121.217 121.223 0.172 0.000 2.156 18 L HA -0.153 4.189 4.340 0.003 0.000 0.208 18 L C 2.491 179.474 176.870 0.188 0.000 1.095 18 L CA 0.838 55.765 54.840 0.145 0.000 0.770 18 L CB -0.368 41.748 42.059 0.095 0.000 0.914 18 L HN 0.118 nan 8.230 nan 0.000 0.439 19 Y N 0.101 120.476 120.300 0.126 0.000 2.263 19 Y HA -0.195 4.357 4.550 0.003 0.000 0.292 19 Y C 2.681 178.653 175.900 0.120 0.000 1.130 19 Y CA 1.405 59.599 58.100 0.156 0.000 1.179 19 Y CB -0.110 38.439 38.460 0.147 0.000 0.998 19 Y HN 0.036 nan 8.280 nan 0.000 0.532 20 S N 0.487 116.238 115.700 0.085 0.000 2.370 20 S HA -0.239 4.233 4.470 0.003 0.000 0.226 20 S C 2.286 176.765 174.600 -0.201 0.000 1.033 20 S CA 1.196 59.337 58.200 -0.099 0.000 1.011 20 S CB -0.831 62.508 63.200 0.231 0.000 0.852 20 S HN 0.655 nan 8.310 nan 0.000 0.457 21 A N 0.075 122.928 122.820 0.057 0.000 1.902 21 A HA -0.129 4.192 4.320 0.003 0.000 0.217 21 A C 1.932 179.612 177.584 0.161 0.000 1.181 21 A CA 1.416 53.534 52.037 0.136 0.000 0.623 21 A CB -0.905 18.168 19.000 0.122 0.000 0.818 21 A HN 0.648 nan 8.150 nan 0.000 0.443 22 Y N -1.004 119.252 120.300 -0.073 0.000 2.373 22 Y HA -0.065 4.487 4.550 0.003 0.000 0.293 22 Y C 2.103 177.922 175.900 -0.135 0.000 1.129 22 Y CA 0.904 58.989 58.100 -0.025 0.000 1.226 22 Y CB 0.106 38.559 38.460 -0.013 0.000 1.000 22 Y HN 0.345 nan 8.280 nan 0.000 0.549 23 L N -0.760 120.195 121.223 -0.446 0.000 2.072 23 L HA -0.205 4.137 4.340 0.003 0.000 0.205 23 L C 1.605 178.332 176.870 -0.238 0.000 1.079 23 L CA 1.823 56.329 54.840 -0.557 0.000 0.752 23 L CB -0.966 40.495 42.059 -0.997 0.000 0.906 23 L HN 0.148 nan 8.230 nan 0.000 0.436 24 Y N -1.588 118.685 120.300 -0.045 0.000 2.439 24 Y HA -0.125 4.427 4.550 0.003 0.000 0.292 24 Y C 2.303 178.298 175.900 0.158 0.000 1.130 24 Y CA 0.789 58.918 58.100 0.048 0.000 1.254 24 Y CB -0.957 37.547 38.460 0.075 0.000 1.000 24 Y HN 0.237 nan 8.280 nan 0.000 0.554 25 F N -0.070 119.948 119.950 0.113 0.000 2.259 25 F HA -0.050 4.479 4.527 0.003 0.000 0.298 25 F C 2.254 178.071 175.800 0.028 0.000 1.088 25 F CA 0.766 58.813 58.000 0.079 0.000 1.358 25 F CB 0.079 39.125 39.000 0.077 0.000 1.040 25 F HN 0.003 nan 8.300 nan 0.000 0.505 26 A N 0.222 122.999 122.820 -0.071 0.000 1.968 26 A HA -0.116 4.206 4.320 0.003 0.000 0.217 26 A C 2.156 179.812 177.584 0.119 0.000 1.169 26 A CA 1.238 53.215 52.037 -0.101 0.000 0.638 26 A CB -0.550 18.382 19.000 -0.112 0.000 0.812 26 A HN 0.449 nan 8.150 nan 0.000 0.446 27 M N -0.677 119.012 119.600 0.149 0.000 2.200 27 M HA -0.068 4.414 4.480 0.003 0.000 0.265 27 M C 2.517 178.998 176.300 0.301 0.000 1.066 27 M CA 1.170 56.537 55.300 0.112 0.000 1.127 27 M CB -0.380 32.220 32.600 -0.000 0.000 1.379 27 M HN 0.481 nan 8.290 nan 0.000 0.420 28 A N 0.621 123.615 122.820 0.289 0.000 1.902 28 A HA -0.060 4.262 4.320 0.003 0.000 0.217 28 A C 2.358 180.046 177.584 0.172 0.000 1.181 28 A CA 1.915 54.133 52.037 0.301 0.000 0.623 28 A CB -0.831 18.323 19.000 0.258 0.000 0.818 28 A HN 0.485 nan 8.150 nan 0.000 0.443 29 A N -1.570 121.253 122.820 0.005 0.000 1.930 29 A HA -0.079 4.243 4.320 0.003 0.000 0.217 29 A C 2.119 179.734 177.584 0.053 0.000 1.175 29 A CA 1.629 53.638 52.037 -0.047 0.000 0.627 29 A CB -0.740 18.150 19.000 -0.183 0.000 0.815 29 A HN 0.766 nan 8.150 nan 0.000 0.443 30 Y N -0.622 119.667 120.300 -0.018 0.000 2.163 30 Y HA -0.162 4.389 4.550 0.003 0.000 0.288 30 Y C 1.799 177.636 175.900 -0.104 0.000 1.136 30 Y CA 1.747 59.807 58.100 -0.067 0.000 1.147 30 Y CB -0.453 37.982 38.460 -0.041 0.000 0.987 30 Y HN 0.247 nan 8.280 nan 0.000 0.509 31 F N 0.577 120.506 119.950 -0.034 0.000 2.234 31 F HA -0.048 4.480 4.527 0.003 0.000 0.299 31 F C 2.375 178.124 175.800 -0.084 0.000 1.087 31 F CA 1.570 59.497 58.000 -0.121 0.000 1.340 31 F CB -0.636 38.422 39.000 0.097 0.000 1.031 31 F HN 0.093 nan 8.300 nan 0.000 0.500 32 E N 0.342 120.624 120.200 0.138 0.000 2.150 32 E HA -0.212 4.140 4.350 0.003 0.000 0.193 32 E C 1.743 178.349 176.600 0.010 0.000 0.985 32 E CA 1.286 57.734 56.400 0.080 0.000 0.814 32 E CB -0.222 29.519 29.700 0.068 0.000 0.752 32 E HN 0.312 nan 8.360 nan 0.000 0.466 33 D N -0.640 119.730 120.400 -0.051 0.000 2.144 33 D HA -0.103 4.539 4.640 0.003 0.000 0.200 33 D C 1.517 177.756 176.300 -0.100 0.000 0.978 33 D CA 0.865 54.818 54.000 -0.078 0.000 0.833 33 D CB 0.033 40.772 40.800 -0.101 0.000 0.961 33 D HN 0.224 nan 8.370 nan 0.000 0.470 34 L N -0.914 120.209 121.223 -0.168 0.000 2.552 34 L HA 0.199 4.541 4.340 0.003 0.000 0.227 34 L C 1.644 178.492 176.870 -0.035 0.000 1.146 34 L CA 0.532 55.290 54.840 -0.138 0.000 0.858 34 L CB -0.189 41.730 42.059 -0.233 0.000 0.969 34 L HN 0.329 nan 8.230 nan 0.000 0.451 35 G N 0.493 109.293 108.800 0.001 0.000 2.143 35 G HA2 -0.287 3.675 3.960 0.003 0.000 0.249 35 G HA3 -0.287 3.675 3.960 0.003 0.000 0.249 35 G C 0.190 175.136 174.900 0.077 0.000 0.981 35 G CA -0.241 44.884 45.100 0.043 0.000 0.665 35 G HN 0.259 nan 8.290 nan 0.000 0.528 36 L N 0.851 122.131 121.223 0.095 0.000 2.389 36 L HA 0.336 4.678 4.340 0.003 0.000 0.265 36 L C 1.568 178.546 176.870 0.180 0.000 1.167 36 L CA -0.428 54.499 54.840 0.145 0.000 1.045 36 L CB 0.443 42.575 42.059 0.122 0.000 1.351 36 L HN 0.246 nan 8.230 nan 0.000 0.419 37 E N 1.927 122.201 120.200 0.124 0.000 2.150 37 E HA -0.129 4.223 4.350 0.003 0.000 0.193 37 E C 2.009 178.668 176.600 0.097 0.000 0.985 37 E CA 1.024 57.488 56.400 0.107 0.000 0.814 37 E CB 0.208 29.950 29.700 0.070 0.000 0.752 37 E HN 0.881 nan 8.360 nan 0.000 0.466 38 G N 0.678 109.518 108.800 0.066 0.000 2.404 38 G HA2 -0.235 3.727 3.960 0.003 0.000 0.215 38 G HA3 -0.235 3.727 3.960 0.003 0.000 0.215 38 G C 1.228 176.105 174.900 -0.039 0.000 1.174 38 G CA 0.339 45.431 45.100 -0.014 0.000 0.780 38 G HN 0.131 nan 8.290 nan 0.000 0.537 39 F N 1.777 121.630 119.950 -0.162 0.000 2.134 39 F HA 0.042 4.570 4.527 0.003 0.000 0.299 39 F C 3.038 178.764 175.800 -0.125 0.000 1.097 39 F CA 1.036 58.820 58.000 -0.360 0.000 1.264 39 F CB -0.270 38.149 39.000 -0.969 0.000 1.001 39 F HN 0.241 nan 8.300 nan 0.000 0.479 40 A N 0.106 123.062 122.820 0.226 0.000 1.873 40 A HA -0.186 4.136 4.320 0.003 0.000 0.215 40 A C 2.081 179.801 177.584 0.226 0.000 1.186 40 A CA 1.910 54.115 52.037 0.281 0.000 0.616 40 A CB -0.737 18.409 19.000 0.243 0.000 0.823 40 A HN 0.320 nan 8.150 nan 0.000 0.442 41 N N -1.615 117.186 118.700 0.168 0.000 2.244 41 N HA -0.148 4.593 4.740 0.003 0.000 0.183 41 N C 1.362 176.948 175.510 0.126 0.000 1.016 41 N CA 1.148 54.275 53.050 0.128 0.000 0.866 41 N CB -0.504 38.033 38.487 0.083 0.000 0.980 41 N HN 0.767 nan 8.380 nan 0.000 0.430 42 W N 1.165 122.438 121.300 -0.045 0.000 2.358 42 W HA -0.035 4.627 4.660 0.004 0.000 0.303 42 W C 2.001 178.491 176.519 -0.049 0.000 1.208 42 W CA 1.030 58.329 57.345 -0.078 0.000 1.274 42 W CB 0.023 29.389 29.460 -0.157 0.000 1.138 42 W HN -0.060 nan 8.180 nan 0.000 0.515 43 M N 0.375 120.183 119.600 0.348 0.000 2.200 43 M HA -0.135 4.347 4.480 0.003 0.000 0.265 43 M C 1.798 178.184 176.300 0.144 0.000 1.066 43 M CA 1.631 57.081 55.300 0.251 0.000 1.127 43 M CB -1.204 31.614 32.600 0.364 0.000 1.379 43 M HN 0.031 nan 8.290 nan 0.000 0.420 44 K N 0.055 120.553 120.400 0.164 0.000 2.097 44 K HA -0.049 4.273 4.320 0.003 0.000 0.205 44 K C 2.071 178.681 176.600 0.016 0.000 1.050 44 K CA 1.415 57.794 56.287 0.154 0.000 0.938 44 K CB -0.203 32.400 32.500 0.172 0.000 0.718 44 K HN 0.266 nan 8.250 nan 0.000 0.442 45 A N 1.076 123.847 122.820 -0.082 0.000 1.930 45 A HA -0.219 4.103 4.320 0.003 0.000 0.217 45 A C 2.139 179.567 177.584 -0.259 0.000 1.175 45 A CA 1.469 53.397 52.037 -0.183 0.000 0.627 45 A CB -0.386 18.457 19.000 -0.262 0.000 0.815 45 A HN 0.201 nan 8.150 nan 0.000 0.443 46 Q N -0.148 119.429 119.800 -0.373 0.000 2.119 46 Q HA 0.053 4.395 4.340 0.003 0.000 0.201 46 Q C 2.001 177.951 176.000 -0.083 0.000 0.972 46 Q CA 1.844 57.414 55.803 -0.388 0.000 0.847 46 Q CB -0.603 27.719 28.738 -0.694 0.000 0.903 46 Q HN 0.544 nan 8.270 nan 0.000 0.433 47 A N 0.250 123.096 122.820 0.042 0.000 1.972 47 A HA -0.200 4.122 4.320 0.003 0.000 0.219 47 A C 1.885 179.493 177.584 0.039 0.000 1.169 47 A CA 1.605 53.732 52.037 0.150 0.000 0.635 47 A CB -0.485 18.629 19.000 0.190 0.000 0.810 47 A HN 0.529 nan 8.150 nan 0.000 0.446 48 E N -0.468 119.714 120.200 -0.030 0.000 2.106 48 E HA -0.145 4.206 4.350 0.003 0.000 0.192 48 E C 1.868 178.416 176.600 -0.087 0.000 0.984 48 E CA 0.909 57.273 56.400 -0.060 0.000 0.806 48 E CB -0.071 29.586 29.700 -0.072 0.000 0.750 48 E HN 0.537 nan 8.360 nan 0.000 0.458 49 E N 0.815 120.939 120.200 -0.127 0.000 2.153 49 E HA -0.174 4.178 4.350 0.003 0.000 0.194 49 E C 1.879 178.217 176.600 -0.437 0.000 0.988 49 E CA 0.799 57.054 56.400 -0.242 0.000 0.811 49 E CB 0.031 29.606 29.700 -0.208 0.000 0.746 49 E HN 0.293 nan 8.360 nan 0.000 0.466 50 E N 0.514 120.625 120.200 -0.148 0.000 2.107 50 E HA -0.080 4.272 4.350 0.003 0.000 0.191 50 E C 2.325 178.974 176.600 0.082 0.000 0.982 50 E CA 0.395 56.816 56.400 0.036 0.000 0.809 50 E CB -0.225 29.608 29.700 0.223 0.000 0.756 50 E HN 0.359 nan 8.360 nan 0.000 0.459 51 I N 0.989 121.577 120.570 0.031 0.000 2.286 51 I HA -0.156 4.016 4.170 0.003 0.000 0.248 51 I C 2.484 178.635 176.117 0.056 0.000 1.115 51 I CA 1.243 62.570 61.300 0.044 0.000 1.392 51 I CB -0.544 37.454 38.000 -0.004 0.000 1.065 51 I HN 0.090 nan 8.210 nan 0.000 0.418 52 G N -0.049 108.748 108.800 -0.006 0.000 2.422 52 G HA2 -0.229 3.733 3.960 0.003 0.000 0.218 52 G HA3 -0.229 3.733 3.960 0.003 0.000 0.218 52 G C 1.392 176.406 174.900 0.190 0.000 1.146 52 G CA 0.759 45.874 45.100 0.025 0.000 0.769 52 G HN 0.470 nan 8.290 nan 0.000 0.547 53 H N 0.304 119.556 119.070 0.303 0.000 2.389 53 H HA 0.138 4.696 4.556 0.003 0.000 0.299 53 H C 2.928 178.609 175.328 0.589 0.000 1.081 53 H CA 0.508 56.881 56.048 0.542 0.000 1.345 53 H CB 0.157 30.327 29.762 0.679 0.000 1.393 53 H HN 0.434 nan 8.280 nan 0.000 0.520 54 A N 0.987 124.111 122.820 0.506 0.000 1.969 54 A HA -0.103 4.219 4.320 0.003 0.000 0.218 54 A C 2.262 180.084 177.584 0.396 0.000 1.169 54 A CA 0.969 53.248 52.037 0.405 0.000 0.635 54 A CB -0.585 18.556 19.000 0.236 0.000 0.810 54 A HN 0.298 nan 8.150 nan 0.000 0.445 55 L N -1.203 120.194 121.223 0.291 0.000 2.201 55 L HA -0.125 4.217 4.340 0.003 0.000 0.212 55 L C 2.804 179.870 176.870 0.327 0.000 1.105 55 L CA 0.948 55.923 54.840 0.226 0.000 0.775 55 L CB -0.316 41.794 42.059 0.084 0.000 0.913 55 L HN 0.358 nan 8.230 nan 0.000 0.440 56 R N -1.001 119.710 120.500 0.352 0.000 2.090 56 R HA -0.102 4.240 4.340 0.003 0.000 0.228 56 R C 2.232 178.777 176.300 0.408 0.000 1.110 56 R CA 1.249 57.540 56.100 0.318 0.000 0.973 56 R CB -0.278 30.158 30.300 0.225 0.000 0.869 56 R HN 0.182 nan 8.270 nan 0.000 0.440 57 F N -0.582 119.653 119.950 0.476 0.000 2.186 57 F HA -0.204 4.325 4.527 0.003 0.000 0.299 57 F C 2.258 178.195 175.800 0.229 0.000 1.090 57 F CA 1.213 59.419 58.000 0.343 0.000 1.307 57 F CB -0.529 38.608 39.000 0.229 0.000 1.019 57 F HN 0.026 nan 8.300 nan 0.000 0.489 58 Y N 1.334 121.833 120.300 0.332 0.000 2.128 58 Y HA -0.286 4.266 4.550 0.003 0.000 0.284 58 Y C 2.252 178.301 175.900 0.249 0.000 1.154 58 Y CA 1.898 60.150 58.100 0.253 0.000 1.149 58 Y CB -0.622 37.979 38.460 0.235 0.000 0.976 58 Y HN -0.053 nan 8.280 nan 0.000 0.505 59 N N -0.863 118.076 118.700 0.399 0.000 2.244 59 N HA -0.203 4.539 4.740 0.003 0.000 0.183 59 N C 1.685 177.243 175.510 0.080 0.000 1.016 59 N CA 1.477 54.676 53.050 0.248 0.000 0.866 59 N CB -0.827 37.799 38.487 0.231 0.000 0.980 59 N HN 0.537 nan 8.380 nan 0.000 0.430 60 Y N 1.550 121.766 120.300 -0.140 0.000 2.220 60 Y HA 0.045 4.597 4.550 0.004 0.000 0.291 60 Y C 2.163 177.872 175.900 -0.319 0.000 1.129 60 Y CA 0.994 58.863 58.100 -0.385 0.000 1.161 60 Y CB -0.350 37.450 38.460 -1.101 0.000 0.997 60 Y HN -0.086 nan 8.280 nan 0.000 0.522 61 I N -0.814 119.561 120.570 -0.325 0.000 2.208 61 I HA -0.375 3.796 4.170 0.003 0.000 0.245 61 I C 1.627 177.428 176.117 -0.527 0.000 1.097 61 I CA 1.643 62.675 61.300 -0.447 0.000 1.363 61 I CB -0.481 37.284 38.000 -0.393 0.000 1.051 61 I HN 0.197 nan 8.210 nan 0.000 0.413 62 Y N 0.367 120.475 120.300 -0.320 0.000 2.457 62 Y HA -0.156 4.396 4.550 0.003 0.000 0.292 62 Y C 2.115 177.873 175.900 -0.236 0.000 1.125 62 Y CA 0.800 58.736 58.100 -0.273 0.000 1.254 62 Y CB -0.409 37.875 38.460 -0.292 0.000 1.012 62 Y HN 0.167 nan 8.280 nan 0.000 0.555 63 D N -0.490 119.816 120.400 -0.157 0.000 2.224 63 D HA -0.059 4.583 4.640 0.003 0.000 0.205 63 D C 1.505 177.648 176.300 -0.263 0.000 0.965 63 D CA 0.862 54.753 54.000 -0.182 0.000 0.852 63 D CB 0.042 40.732 40.800 -0.183 0.000 0.947 63 D HN 0.112 nan 8.370 nan 0.000 0.494 64 R N 0.678 120.926 120.500 -0.422 0.000 2.426 64 R HA 0.107 4.449 4.340 0.003 0.000 0.263 64 R C 0.091 176.244 176.300 -0.245 0.000 0.961 64 R CA -0.282 55.591 56.100 -0.377 0.000 1.086 64 R CB -0.907 29.053 30.300 -0.567 0.000 1.186 64 R HN 0.026 nan 8.270 nan 0.000 0.537 65 N N 0.154 118.742 118.700 -0.188 0.000 2.735 65 N HA -0.160 4.582 4.740 0.003 0.000 0.248 65 N C 0.004 175.419 175.510 -0.158 0.000 1.083 65 N CA 1.037 54.014 53.050 -0.121 0.000 0.703 65 N CB -0.727 37.710 38.487 -0.083 0.000 1.005 65 N HN 0.508 nan 8.380 nan 0.000 0.550 66 G N -0.421 108.218 108.800 -0.268 0.000 2.671 66 G HA2 0.688 4.650 3.960 0.003 0.000 0.275 66 G HA3 0.688 4.650 3.960 0.003 0.000 0.275 66 G C -0.664 173.977 174.900 -0.431 0.000 1.368 66 G CA -0.479 44.437 45.100 -0.306 0.000 1.044 66 G HN 0.365 nan 8.290 nan 0.000 0.543 67 R N -1.014 119.244 120.500 -0.404 0.000 2.514 67 R HA 0.494 4.836 4.340 0.003 0.000 0.296 67 R C -1.261 174.829 176.300 -0.351 0.000 1.012 67 R CA -0.481 55.391 56.100 -0.381 0.000 0.897 67 R CB 1.563 31.779 30.300 -0.140 0.000 1.184 67 R HN 0.325 nan 8.270 nan 0.000 0.440 68 V N 4.141 123.818 119.914 -0.394 0.000 2.488 68 V HA 0.325 4.447 4.120 0.003 0.000 0.277 68 V C 0.103 176.196 176.094 -0.002 0.000 1.046 68 V CA -0.168 62.039 62.300 -0.155 0.000 0.986 68 V CB 1.259 33.057 31.823 -0.042 0.000 0.989 68 V HN 0.751 nan 8.190 nan 0.000 0.475 69 E N 4.650 124.851 120.200 0.001 0.000 2.199 69 E HA 0.494 4.846 4.350 0.003 0.000 0.265 69 E C -1.387 175.234 176.600 0.036 0.000 0.882 69 E CA -0.713 55.701 56.400 0.024 0.000 0.759 69 E CB 1.492 31.192 29.700 0.000 0.000 1.148 69 E HN 0.605 nan 8.360 nan 0.000 0.412 70 L N 4.618 125.871 121.223 0.051 0.000 2.265 70 L HA 0.339 4.681 4.340 0.003 0.000 0.288 70 L C 0.021 176.906 176.870 0.025 0.000 1.058 70 L CA -0.599 54.269 54.840 0.047 0.000 0.809 70 L CB 0.833 42.928 42.059 0.059 0.000 1.179 70 L HN 0.476 nan 8.230 nan 0.000 0.429 71 D N 1.770 122.180 120.400 0.017 0.000 2.388 71 D HA 0.198 4.840 4.640 0.003 0.000 0.254 71 D C -0.099 176.206 176.300 0.008 0.000 1.111 71 D CA -0.496 53.509 54.000 0.009 0.000 0.993 71 D CB 1.198 41.999 40.800 0.002 0.000 1.118 71 D HN 0.508 nan 8.370 nan 0.000 0.502 72 E N -0.149 120.053 120.200 0.004 0.000 2.360 72 E HA 0.251 4.603 4.350 0.003 0.000 0.269 72 E C -0.487 176.120 176.600 0.012 0.000 1.022 72 E CA -0.045 56.357 56.400 0.003 0.000 0.887 72 E CB 0.356 30.058 29.700 0.004 0.000 0.990 72 E HN 0.256 nan 8.360 nan 0.000 0.426 73 I N 4.783 125.361 120.570 0.013 0.000 2.301 73 I HA 0.234 4.406 4.170 0.003 0.000 0.292 73 I C -1.732 174.461 176.117 0.127 0.000 1.046 73 I CA -2.244 59.097 61.300 0.067 0.000 1.282 73 I CB 0.625 38.624 38.000 -0.002 0.000 1.409 73 I HN 0.557 nan 8.210 nan 0.000 0.484 74 P HA 0.026 nan 4.420 nan 0.000 0.270 74 P C -0.609 176.867 177.300 0.293 0.000 1.223 74 P CA -0.580 62.592 63.100 0.120 0.000 0.785 74 P CB 0.733 32.406 31.700 -0.045 0.000 0.923 75 K N 2.506 123.028 120.400 0.204 0.000 2.416 75 K HA 0.154 4.476 4.320 0.003 0.000 0.283 75 K C -1.879 174.833 176.600 0.186 0.000 1.037 75 K CA -1.196 55.213 56.287 0.203 0.000 0.995 75 K CB -0.215 32.342 32.500 0.096 0.000 0.938 75 K HN 0.337 nan 8.250 nan 0.000 0.475 76 P HA 0.307 nan 4.420 nan 0.000 0.279 76 P C -2.678 174.570 177.300 -0.087 0.000 1.252 76 P CA -1.729 61.405 63.100 0.056 0.000 0.811 76 P CB 0.113 31.719 31.700 -0.157 0.000 1.035 77 P HA 0.087 nan 4.420 nan 0.000 0.265 77 P C 0.858 177.819 177.300 -0.564 0.000 1.193 77 P CA 0.041 62.888 63.100 -0.422 0.000 0.765 77 P CB 0.639 31.959 31.700 -0.633 0.000 0.823 78 K N 1.919 122.011 120.400 -0.513 0.000 2.098 78 K HA 0.012 4.334 4.320 0.003 0.000 0.203 78 K C 0.257 176.575 176.600 -0.471 0.000 1.051 78 K CA 1.033 57.099 56.287 -0.368 0.000 0.957 78 K CB 0.378 32.743 32.500 -0.225 0.000 0.738 78 K HN 0.510 nan 8.250 nan 0.000 0.447 79 E N -0.943 118.821 120.200 -0.726 0.000 2.336 79 E HA 0.277 4.629 4.350 0.003 0.000 0.267 79 E C -1.306 174.664 176.600 -1.050 0.000 0.906 79 E CA -0.874 55.162 56.400 -0.606 0.000 0.781 79 E CB 1.702 31.252 29.700 -0.250 0.000 1.261 79 E HN 0.101 nan 8.360 nan 0.000 0.436 80 W N 0.514 121.394 121.300 -0.700 0.000 3.033 80 W HA 0.223 4.884 4.660 0.003 0.000 0.336 80 W C 0.862 177.229 176.519 -0.253 0.000 1.173 80 W CA -0.425 56.608 57.345 -0.519 0.000 1.185 80 W CB 1.497 30.546 29.460 -0.685 0.000 1.425 80 W HN 0.701 nan 8.180 nan 0.000 0.536 81 E N 1.002 121.257 120.200 0.091 0.000 2.070 81 E HA -0.162 4.190 4.350 0.003 0.000 0.197 81 E C 0.807 177.502 176.600 0.160 0.000 1.004 81 E CA 1.687 58.147 56.400 0.099 0.000 0.805 81 E CB 0.274 30.018 29.700 0.075 0.000 0.744 81 E HN 0.318 nan 8.360 nan 0.000 0.451 82 S N -1.886 113.923 115.700 0.182 0.000 2.651 82 S HA 0.284 4.756 4.470 0.003 0.000 0.279 82 S C -2.524 172.220 174.600 0.239 0.000 1.148 82 S CA -1.380 56.938 58.200 0.197 0.000 0.837 82 S CB 1.863 65.135 63.200 0.121 0.000 1.138 82 S HN -0.292 nan 8.310 nan 0.000 0.478 83 P HA -0.043 nan 4.420 nan 0.000 0.218 83 P C 1.615 179.105 177.300 0.317 0.000 1.148 83 P CA 0.520 63.820 63.100 0.334 0.000 0.822 83 P CB -0.010 31.801 31.700 0.186 0.000 0.784 84 L N -0.268 121.066 121.223 0.186 0.000 2.056 84 L HA -0.103 4.239 4.340 0.003 0.000 0.207 84 L C 1.885 178.853 176.870 0.163 0.000 1.078 84 L CA 2.054 56.989 54.840 0.158 0.000 0.749 84 L CB -0.983 41.132 42.059 0.093 0.000 0.901 84 L HN -0.237 nan 8.230 nan 0.000 0.433 85 K N -0.047 120.431 120.400 0.129 0.000 2.211 85 K HA 0.044 4.366 4.320 0.003 0.000 0.203 85 K C 2.030 178.634 176.600 0.008 0.000 1.050 85 K CA 1.069 57.423 56.287 0.113 0.000 0.945 85 K CB -0.399 32.186 32.500 0.142 0.000 0.732 85 K HN 0.505 nan 8.250 nan 0.000 0.451 86 A N 0.133 122.864 122.820 -0.148 0.000 1.897 86 A HA -0.068 4.254 4.320 0.003 0.000 0.215 86 A C 1.946 179.313 177.584 -0.362 0.000 1.181 86 A CA 0.952 52.573 52.037 -0.693 0.000 0.620 86 A CB -0.535 18.014 19.000 -0.751 0.000 0.821 86 A HN 0.180 nan 8.150 nan 0.000 0.443 87 F N 0.256 120.173 119.950 -0.055 0.000 2.367 87 F HA -0.019 4.510 4.527 0.004 0.000 0.298 87 F C 2.361 178.212 175.800 0.084 0.000 1.094 87 F CA 1.343 59.367 58.000 0.040 0.000 1.409 87 F CB 0.009 39.039 39.000 0.050 0.000 1.064 87 F HN 0.305 nan 8.300 nan 0.000 0.528 88 E N -0.130 120.203 120.200 0.222 0.000 2.106 88 E HA -0.175 4.177 4.350 0.003 0.000 0.192 88 E C 2.353 179.078 176.600 0.208 0.000 0.984 88 E CA 0.939 57.471 56.400 0.219 0.000 0.806 88 E CB -0.217 29.584 29.700 0.169 0.000 0.750 88 E HN 0.373 nan 8.360 nan 0.000 0.458 89 A N 1.186 124.070 122.820 0.107 0.000 1.968 89 A HA 0.032 4.354 4.320 0.003 0.000 0.217 89 A C 2.296 179.957 177.584 0.129 0.000 1.169 89 A CA 1.298 53.404 52.037 0.115 0.000 0.638 89 A CB -0.281 18.786 19.000 0.111 0.000 0.812 89 A HN 0.269 nan 8.150 nan 0.000 0.446 90 A N -1.554 121.318 122.820 0.087 0.000 1.897 90 A HA -0.028 4.293 4.320 0.003 0.000 0.215 90 A C 2.106 179.905 177.584 0.359 0.000 1.181 90 A CA 1.480 53.650 52.037 0.222 0.000 0.620 90 A CB -0.717 18.338 19.000 0.092 0.000 0.821 90 A HN 0.635 nan 8.150 nan 0.000 0.443 91 Y N 0.509 120.932 120.300 0.204 0.000 2.242 91 Y HA -0.111 4.442 4.550 0.004 0.000 0.291 91 Y C 2.246 178.263 175.900 0.196 0.000 1.137 91 Y CA 1.878 60.102 58.100 0.206 0.000 1.181 91 Y CB -0.185 38.384 38.460 0.183 0.000 0.989 91 Y HN 0.496 nan 8.280 nan 0.000 0.527 92 E N -1.467 118.836 120.200 0.172 0.000 2.150 92 E HA -0.279 4.073 4.350 0.003 0.000 0.193 92 E C 1.795 178.480 176.600 0.142 0.000 0.985 92 E CA 1.168 57.624 56.400 0.093 0.000 0.814 92 E CB -0.241 29.547 29.700 0.146 0.000 0.752 92 E HN 0.650 nan 8.360 nan 0.000 0.466 93 H N 0.280 119.423 119.070 0.122 0.000 2.436 93 H HA 0.010 4.567 4.556 0.003 0.000 0.294 93 H C 1.815 177.278 175.328 0.225 0.000 1.048 93 H CA 1.295 57.451 56.048 0.181 0.000 1.353 93 H CB 0.350 30.194 29.762 0.135 0.000 1.414 93 H HN 0.067 nan 8.280 nan 0.000 0.536 94 E N 0.647 120.955 120.200 0.180 0.000 2.150 94 E HA -0.109 4.243 4.350 0.003 0.000 0.193 94 E C 1.859 178.430 176.600 -0.048 0.000 0.985 94 E CA 0.699 57.158 56.400 0.097 0.000 0.814 94 E CB 0.056 29.862 29.700 0.177 0.000 0.752 94 E HN 0.537 nan 8.360 nan 0.000 0.466 95 K N -0.195 120.139 120.400 -0.109 0.000 2.155 95 K HA -0.073 4.249 4.320 0.003 0.000 0.203 95 K C 2.003 178.575 176.600 -0.047 0.000 1.052 95 K CA 0.531 56.747 56.287 -0.119 0.000 0.948 95 K CB -0.166 32.234 32.500 -0.167 0.000 0.728 95 K HN 0.057 nan 8.250 nan 0.000 0.448 96 F N 1.845 121.701 119.950 -0.156 0.000 2.146 96 F HA -0.163 4.365 4.527 0.003 0.000 0.298 96 F C 1.795 177.469 175.800 -0.210 0.000 1.096 96 F CA 1.053 58.955 58.000 -0.162 0.000 1.275 96 F CB 0.022 38.922 39.000 -0.166 0.000 1.008 96 F HN -0.151 nan 8.300 nan 0.000 0.480 97 I N -0.099 120.277 120.570 -0.323 0.000 2.252 97 I HA -0.221 3.951 4.170 0.003 0.000 0.245 97 I C 2.470 178.370 176.117 -0.363 0.000 1.102 97 I CA 1.275 62.357 61.300 -0.363 0.000 1.385 97 I CB -1.643 36.265 38.000 -0.153 0.000 1.064 97 I HN 0.130 nan 8.210 nan 0.000 0.414 98 S N 0.517 116.017 115.700 -0.333 0.000 2.382 98 S HA -0.211 4.261 4.470 0.003 0.000 0.228 98 S C 2.015 176.125 174.600 -0.816 0.000 1.027 98 S CA 1.286 59.167 58.200 -0.531 0.000 0.991 98 S CB -0.189 62.761 63.200 -0.416 0.000 0.823 98 S HN 0.391 nan 8.310 nan 0.000 0.469 99 K N 1.383 121.510 120.400 -0.455 0.000 2.097 99 K HA -0.094 4.228 4.320 0.003 0.000 0.205 99 K C 2.241 178.695 176.600 -0.244 0.000 1.050 99 K CA 1.536 57.693 56.287 -0.218 0.000 0.938 99 K CB -0.196 32.249 32.500 -0.092 0.000 0.718 99 K HN 0.473 nan 8.250 nan 0.000 0.442 100 S N 0.366 115.827 115.700 -0.398 0.000 2.453 100 S HA -0.045 4.427 4.470 0.003 0.000 0.231 100 S C 1.855 176.307 174.600 -0.246 0.000 1.005 100 S CA 0.455 58.447 58.200 -0.347 0.000 0.949 100 S CB -0.173 62.722 63.200 -0.507 0.000 0.774 100 S HN 0.178 nan 8.310 nan 0.000 0.510 101 I N 0.754 121.148 120.570 -0.294 0.000 2.406 101 I HA -0.015 4.157 4.170 0.003 0.000 0.249 101 I C 2.100 178.166 176.117 -0.085 0.000 1.122 101 I CA 0.951 62.130 61.300 -0.203 0.000 1.431 101 I CB -1.379 36.475 38.000 -0.242 0.000 1.087 101 I HN 0.224 nan 8.210 nan 0.000 0.424 102 Y N 1.649 121.912 120.300 -0.061 0.000 2.181 102 Y HA -0.168 4.383 4.550 0.003 0.000 0.288 102 Y C 2.599 178.474 175.900 -0.042 0.000 1.146 102 Y CA 0.819 58.893 58.100 -0.044 0.000 1.164 102 Y CB -0.989 37.444 38.460 -0.046 0.000 0.982 102 Y HN 0.297 nan 8.280 nan 0.000 0.515 103 E N -0.273 119.980 120.200 0.089 0.000 2.204 103 E HA -0.140 4.212 4.350 0.003 0.000 0.194 103 E C 2.128 178.737 176.600 0.015 0.000 0.989 103 E CA 0.681 57.099 56.400 0.030 0.000 0.824 103 E CB -0.278 29.412 29.700 -0.017 0.000 0.756 103 E HN 0.398 nan 8.360 nan 0.000 0.477 104 L N 0.245 121.473 121.223 0.008 0.000 2.109 104 L HA -0.092 4.250 4.340 0.003 0.000 0.207 104 L C 2.410 179.309 176.870 0.050 0.000 1.086 104 L CA 0.768 55.624 54.840 0.027 0.000 0.760 104 L CB -0.173 41.908 42.059 0.036 0.000 0.910 104 L HN 0.127 nan 8.230 nan 0.000 0.437 105 A N -0.326 122.531 122.820 0.063 0.000 1.930 105 A HA -0.139 4.183 4.320 0.003 0.000 0.217 105 A C 2.438 180.048 177.584 0.044 0.000 1.175 105 A CA 1.559 53.636 52.037 0.067 0.000 0.627 105 A CB -0.640 18.421 19.000 0.102 0.000 0.815 105 A HN 0.406 nan 8.150 nan 0.000 0.443 106 A N -0.758 122.087 122.820 0.041 0.000 1.969 106 A HA 0.038 4.360 4.320 0.003 0.000 0.218 106 A C 2.105 179.692 177.584 0.004 0.000 1.169 106 A CA 1.503 53.550 52.037 0.018 0.000 0.635 106 A CB -0.504 18.506 19.000 0.018 0.000 0.810 106 A HN 0.527 nan 8.150 nan 0.000 0.445 107 L N -0.547 120.682 121.223 0.009 0.000 2.093 107 L HA -0.038 4.304 4.340 0.003 0.000 0.208 107 L C 2.699 179.565 176.870 -0.007 0.000 1.085 107 L CA 1.790 56.631 54.840 0.002 0.000 0.755 107 L CB -0.365 41.699 42.059 0.008 0.000 0.904 107 L HN 0.338 nan 8.230 nan 0.000 0.435 108 A N -1.130 121.691 122.820 0.002 0.000 1.929 108 A HA -0.164 4.158 4.320 0.003 0.000 0.216 108 A C 2.161 179.699 177.584 -0.077 0.000 1.176 108 A CA 1.490 53.517 52.037 -0.016 0.000 0.628 108 A CB -0.447 18.566 19.000 0.022 0.000 0.816 108 A HN 0.540 nan 8.150 nan 0.000 0.444 109 E N -0.720 119.445 120.200 -0.058 0.000 2.107 109 E HA -0.168 4.184 4.350 0.003 0.000 0.191 109 E C 1.938 178.484 176.600 -0.088 0.000 0.982 109 E CA 1.129 57.478 56.400 -0.084 0.000 0.809 109 E CB -0.038 29.643 29.700 -0.032 0.000 0.756 109 E HN 0.791 nan 8.360 nan 0.000 0.459 110 E N 0.828 120.994 120.200 -0.056 0.000 2.216 110 E HA -0.132 4.220 4.350 0.003 0.000 0.192 110 E C 1.343 177.908 176.600 -0.058 0.000 0.988 110 E CA 0.643 57.015 56.400 -0.046 0.000 0.834 110 E CB 0.265 29.950 29.700 -0.026 0.000 0.772 110 E HN 0.172 nan 8.360 nan 0.000 0.479 111 E N 0.053 120.211 120.200 -0.070 0.000 2.479 111 E HA -0.007 4.345 4.350 0.003 0.000 0.193 111 E C 0.210 176.741 176.600 -0.114 0.000 1.049 111 E CA -0.043 56.316 56.400 -0.069 0.000 0.870 111 E CB 0.316 29.989 29.700 -0.044 0.000 0.944 111 E HN 0.083 nan 8.360 nan 0.000 0.492 112 K N 1.317 121.593 120.400 -0.208 0.000 3.341 112 K HA -0.166 4.156 4.320 0.003 0.000 0.305 112 K C -0.573 175.753 176.600 -0.457 0.000 1.270 112 K CA 0.568 56.615 56.287 -0.400 0.000 0.897 112 K CB -0.753 31.628 32.500 -0.198 0.000 1.264 112 K HN 0.035 nan 8.250 nan 0.000 0.468 113 D N 0.481 120.724 120.400 -0.262 0.000 2.470 113 D HA 0.064 4.705 4.640 0.003 0.000 0.226 113 D C 0.662 176.910 176.300 -0.087 0.000 1.196 113 D CA -0.000 53.936 54.000 -0.106 0.000 0.979 113 D CB -0.135 40.659 40.800 -0.009 0.000 1.059 113 D HN 0.248 nan 8.370 nan 0.000 0.515 114 Y N 0.774 121.116 120.300 0.070 0.000 2.293 114 Y HA -0.161 4.391 4.550 0.003 0.000 0.291 114 Y C 2.621 178.579 175.900 0.097 0.000 1.137 114 Y CA 0.539 58.682 58.100 0.071 0.000 1.202 114 Y CB 0.112 38.605 38.460 0.055 0.000 0.990 114 Y HN 0.272 nan 8.280 nan 0.000 0.537 115 S N -0.645 115.211 115.700 0.261 0.000 2.368 115 S HA -0.171 4.301 4.470 0.003 0.000 0.225 115 S C 2.049 176.818 174.600 0.281 0.000 1.030 115 S CA 1.867 60.225 58.200 0.263 0.000 0.999 115 S CB -0.505 62.846 63.200 0.252 0.000 0.844 115 S HN 0.470 nan 8.310 nan 0.000 0.459 116 T N 1.429 116.137 114.554 0.258 0.000 2.857 116 T HA -0.001 4.351 4.350 0.003 0.000 0.266 116 T C 1.892 176.676 174.700 0.141 0.000 1.048 116 T CA 1.031 63.239 62.100 0.181 0.000 1.139 116 T CB -0.159 68.836 68.868 0.212 0.000 0.874 116 T HN 0.141 nan 8.240 nan 0.000 0.455 117 R N 1.919 122.493 120.500 0.123 0.000 2.092 117 R HA 0.155 4.497 4.340 0.003 0.000 0.231 117 R C 2.275 178.639 176.300 0.106 0.000 1.119 117 R CA 1.514 57.674 56.100 0.100 0.000 0.970 117 R CB -0.893 29.459 30.300 0.087 0.000 0.864 117 R HN 0.346 nan 8.270 nan 0.000 0.440 118 A N -0.571 122.333 122.820 0.139 0.000 1.968 118 A HA -0.057 4.265 4.320 0.003 0.000 0.217 118 A C 2.027 179.672 177.584 0.101 0.000 1.169 118 A CA 1.065 53.176 52.037 0.123 0.000 0.638 118 A CB -0.731 18.356 19.000 0.144 0.000 0.812 118 A HN 0.482 nan 8.150 nan 0.000 0.446 119 F N 0.576 120.471 119.950 -0.090 0.000 2.146 119 F HA -0.037 4.492 4.527 0.004 0.000 0.298 119 F C 1.606 177.362 175.800 -0.073 0.000 1.096 119 F CA 1.482 59.348 58.000 -0.224 0.000 1.275 119 F CB -0.314 38.211 39.000 -0.791 0.000 1.008 119 F HN 0.098 nan 8.300 nan 0.000 0.480 120 L N 0.353 121.413 121.223 -0.271 0.000 2.456 120 L HA -0.118 4.224 4.340 0.003 0.000 0.224 120 L C 2.204 179.046 176.870 -0.046 0.000 1.148 120 L CA 0.988 55.698 54.840 -0.217 0.000 0.825 120 L CB -0.661 41.381 42.059 -0.029 0.000 0.937 120 L HN 0.196 nan 8.230 nan 0.000 0.450 121 E N -0.106 120.077 120.200 -0.028 0.000 2.110 121 E HA -0.284 4.068 4.350 0.003 0.000 0.193 121 E C 1.935 178.525 176.600 -0.016 0.000 0.988 121 E CA 1.408 57.811 56.400 0.005 0.000 0.804 121 E CB -0.246 29.470 29.700 0.026 0.000 0.745 121 E HN 0.446 nan 8.360 nan 0.000 0.458 122 W N -0.472 120.683 121.300 -0.242 0.000 2.342 122 W HA -0.179 4.483 4.660 0.004 0.000 0.297 122 W C 1.458 177.729 176.519 -0.413 0.000 1.213 122 W CA 1.686 58.823 57.345 -0.348 0.000 1.251 122 W CB -0.328 28.834 29.460 -0.496 0.000 1.136 122 W HN 0.100 nan 8.180 nan 0.000 0.526 123 F N -0.118 119.776 119.950 -0.094 0.000 2.293 123 F HA -0.071 4.458 4.527 0.003 0.000 0.297 123 F C 2.122 177.774 175.800 -0.247 0.000 1.089 123 F CA 1.261 59.148 58.000 -0.188 0.000 1.377 123 F CB -0.694 38.235 39.000 -0.117 0.000 1.051 123 F HN -0.198 nan 8.300 nan 0.000 0.511 124 I N -0.060 120.498 120.570 -0.020 0.000 2.252 124 I HA -0.297 3.875 4.170 0.003 0.000 0.245 124 I C 2.029 178.086 176.117 -0.100 0.000 1.102 124 I CA 1.101 62.384 61.300 -0.029 0.000 1.385 124 I CB -0.499 37.530 38.000 0.047 0.000 1.064 124 I HN 0.119 nan 8.210 nan 0.000 0.414 125 N N 0.486 119.072 118.700 -0.191 0.000 2.188 125 N HA -0.195 4.547 4.740 0.003 0.000 0.184 125 N C 1.848 177.157 175.510 -0.335 0.000 1.018 125 N CA 1.008 53.914 53.050 -0.241 0.000 0.858 125 N CB -0.294 38.025 38.487 -0.280 0.000 0.989 125 N HN 0.409 nan 8.380 nan 0.000 0.426 126 E N 1.276 121.149 120.200 -0.544 0.000 2.072 126 E HA -0.153 4.199 4.350 0.003 0.000 0.191 126 E C 1.285 177.718 176.600 -0.277 0.000 0.985 126 E CA 0.969 57.012 56.400 -0.596 0.000 0.801 126 E CB 0.156 29.195 29.700 -1.101 0.000 0.750 126 E HN 0.248 nan 8.360 nan 0.000 0.452 127 Q N 0.281 119.967 119.800 -0.191 0.000 2.297 127 Q HA -0.041 4.301 4.340 0.003 0.000 0.204 127 Q C 2.306 178.285 176.000 -0.034 0.000 0.962 127 Q CA 0.537 56.292 55.803 -0.080 0.000 0.879 127 Q CB 0.013 28.696 28.738 -0.092 0.000 0.947 127 Q HN 0.227 nan 8.270 nan 0.000 0.462 128 V N 0.935 120.818 119.914 -0.050 0.000 2.358 128 V HA -0.221 3.901 4.120 0.003 0.000 0.246 128 V C 2.105 178.202 176.094 0.005 0.000 1.047 128 V CA 1.631 63.927 62.300 -0.006 0.000 1.035 128 V CB -0.366 31.445 31.823 -0.019 0.000 0.658 128 V HN 0.352 nan 8.190 nan 0.000 0.452 129 E N -0.189 119.990 120.200 -0.035 0.000 2.047 129 E HA -0.221 4.131 4.350 0.003 0.000 0.191 129 E C 2.322 178.950 176.600 0.048 0.000 0.987 129 E CA 1.315 57.708 56.400 -0.012 0.000 0.799 129 E CB -0.102 29.561 29.700 -0.061 0.000 0.752 129 E HN 0.637 nan 8.360 nan 0.000 0.449 130 E N 0.607 120.841 120.200 0.058 0.000 2.072 130 E HA -0.185 4.167 4.350 0.003 0.000 0.191 130 E C 2.041 178.757 176.600 0.194 0.000 0.985 130 E CA 0.761 57.240 56.400 0.132 0.000 0.801 130 E CB 0.050 29.838 29.700 0.147 0.000 0.750 130 E HN 0.283 nan 8.360 nan 0.000 0.452 131 E N 0.258 120.563 120.200 0.174 0.000 2.077 131 E HA -0.173 4.179 4.350 0.003 0.000 0.193 131 E C 2.023 178.791 176.600 0.280 0.000 0.989 131 E CA 0.886 57.443 56.400 0.262 0.000 0.800 131 E CB -0.063 29.755 29.700 0.196 0.000 0.746 131 E HN 0.170 nan 8.360 nan 0.000 0.452 132 A N 0.647 123.570 122.820 0.170 0.000 1.969 132 A HA -0.144 4.178 4.320 0.003 0.000 0.218 132 A C 2.214 179.860 177.584 0.102 0.000 1.169 132 A CA 1.525 53.630 52.037 0.114 0.000 0.635 132 A CB -0.350 18.691 19.000 0.068 0.000 0.810 132 A HN 0.183 nan 8.150 nan 0.000 0.445 133 S N -0.708 115.079 115.700 0.146 0.000 2.357 133 S HA -0.099 4.373 4.470 0.003 0.000 0.221 133 S C 1.895 176.623 174.600 0.213 0.000 1.031 133 S CA 1.556 59.868 58.200 0.187 0.000 0.982 133 S CB -0.351 63.000 63.200 0.253 0.000 0.853 133 S HN 0.288 nan 8.310 nan 0.000 0.458 134 V N 1.708 121.793 119.914 0.284 0.000 2.379 134 V HA -0.042 4.080 4.120 0.003 0.000 0.245 134 V C 2.504 178.690 176.094 0.154 0.000 1.044 134 V CA 1.929 64.429 62.300 0.333 0.000 1.036 134 V CB -0.627 31.464 31.823 0.446 0.000 0.664 134 V HN 0.383 nan 8.190 nan 0.000 0.453 135 K N 1.020 121.447 120.400 0.045 0.000 2.147 135 K HA -0.191 4.131 4.320 0.003 0.000 0.205 135 K C 2.122 178.618 176.600 -0.173 0.000 1.049 135 K CA 1.609 57.754 56.287 -0.236 0.000 0.936 135 K CB -0.368 31.971 32.500 -0.268 0.000 0.722 135 K HN 0.395 nan 8.250 nan 0.000 0.446 136 K N 0.174 120.510 120.400 -0.106 0.000 2.057 136 K HA -0.111 4.211 4.320 0.003 0.000 0.207 136 K C 1.884 178.354 176.600 -0.217 0.000 1.049 136 K CA 1.776 57.982 56.287 -0.135 0.000 0.931 136 K CB -0.138 32.306 32.500 -0.094 0.000 0.714 136 K HN 0.185 nan 8.250 nan 0.000 0.440 137 I N 0.993 121.379 120.570 -0.307 0.000 2.353 137 I HA -0.224 3.948 4.170 0.003 0.000 0.248 137 I C 2.376 178.182 176.117 -0.519 0.000 1.119 137 I CA 0.516 61.491 61.300 -0.542 0.000 1.417 137 I CB -0.159 37.253 38.000 -0.980 0.000 1.078 137 I HN 0.201 nan 8.210 nan 0.000 0.421 138 L N 0.843 121.843 121.223 -0.372 0.000 2.012 138 L HA -0.276 4.066 4.340 0.003 0.000 0.210 138 L C 2.065 178.846 176.870 -0.148 0.000 1.073 138 L CA 1.795 56.514 54.840 -0.201 0.000 0.748 138 L CB -0.362 41.630 42.059 -0.111 0.000 0.891 138 L HN 0.254 nan 8.230 nan 0.000 0.431 139 D N -0.188 120.118 120.400 -0.156 0.000 2.178 139 D HA -0.179 4.463 4.640 0.003 0.000 0.201 139 D C 2.139 178.405 176.300 -0.056 0.000 0.980 139 D CA 1.125 55.066 54.000 -0.100 0.000 0.842 139 D CB 0.006 40.734 40.800 -0.119 0.000 0.948 139 D HN 0.361 nan 8.370 nan 0.000 0.472 140 K N -0.067 120.269 120.400 -0.106 0.000 2.217 140 K HA 0.044 4.366 4.320 0.003 0.000 0.202 140 K C 2.090 178.715 176.600 0.041 0.000 1.051 140 K CA 0.297 56.559 56.287 -0.042 0.000 0.952 140 K CB 0.145 32.567 32.500 -0.130 0.000 0.736 140 K HN 0.151 nan 8.250 nan 0.000 0.453 141 L N 0.620 121.821 121.223 -0.037 0.000 2.179 141 L HA -0.086 4.256 4.340 0.003 0.000 0.208 141 L C 2.068 178.957 176.870 0.032 0.000 1.096 141 L CA 0.976 55.812 54.840 -0.006 0.000 0.779 141 L CB -0.103 41.927 42.059 -0.049 0.000 0.922 141 L HN 0.034 nan 8.230 nan 0.000 0.443 142 K N -0.543 119.881 120.400 0.039 0.000 2.211 142 K HA -0.160 4.162 4.320 0.003 0.000 0.203 142 K C 1.930 178.587 176.600 0.094 0.000 1.050 142 K CA 1.183 57.502 56.287 0.055 0.000 0.945 142 K CB -0.057 32.470 32.500 0.046 0.000 0.732 142 K HN 0.108 nan 8.250 nan 0.000 0.451 143 F N 0.720 120.647 119.950 -0.039 0.000 2.456 143 F HA 0.066 4.594 4.527 0.002 0.000 0.298 143 F C 0.827 176.614 175.800 -0.022 0.000 1.104 143 F CA 0.301 58.281 58.000 -0.032 0.000 1.435 143 F CB 0.291 39.265 39.000 -0.043 0.000 1.078 143 F HN -0.186 nan 8.300 nan 0.000 0.546 144 A N 0.312 123.132 122.820 -0.000 0.000 3.219 144 A HA 0.300 4.622 4.320 0.003 0.000 0.314 144 A C 1.280 178.840 177.584 -0.040 0.000 1.081 144 A CA -0.530 51.471 52.037 -0.061 0.000 0.995 144 A CB -0.335 18.680 19.000 0.025 0.000 1.067 144 A HN 0.284 nan 8.150 nan 0.000 0.533 145 K N 0.148 120.512 120.400 -0.061 0.000 1.965 145 K HA -0.058 4.264 4.320 0.003 0.000 0.214 145 K C -0.164 176.418 176.600 -0.030 0.000 1.042 145 K CA 1.287 57.556 56.287 -0.031 0.000 0.950 145 K CB 0.041 32.522 32.500 -0.033 0.000 0.733 145 K HN 0.391 nan 8.250 nan 0.000 0.441 146 D N 0.603 120.975 120.400 -0.047 0.000 3.071 146 D HA 0.070 4.712 4.640 0.003 0.000 0.259 146 D C -0.877 175.396 176.300 -0.044 0.000 1.331 146 D CA 0.252 54.229 54.000 -0.037 0.000 0.861 146 D CB 0.769 41.548 40.800 -0.036 0.000 1.059 146 D HN -0.077 nan 8.370 nan 0.000 0.486 147 S N 0.835 116.510 115.700 -0.042 0.000 2.652 147 S HA 0.348 4.820 4.470 0.003 0.000 0.252 147 S C -2.141 172.457 174.600 -0.003 0.000 1.219 147 S CA -1.247 56.931 58.200 -0.036 0.000 1.151 147 S CB 1.331 64.491 63.200 -0.067 0.000 1.080 147 S HN -0.176 nan 8.310 nan 0.000 0.481 148 P HA -0.006 nan 4.420 nan 0.000 0.226 148 P C 1.028 178.369 177.300 0.068 0.000 1.153 148 P CA 0.667 63.786 63.100 0.032 0.000 0.777 148 P CB 0.244 31.950 31.700 0.011 0.000 0.794 149 Q N -0.431 119.394 119.800 0.042 0.000 2.084 149 Q HA -0.093 4.249 4.340 0.003 0.000 0.202 149 Q C 2.029 178.107 176.000 0.131 0.000 0.978 149 Q CA 1.399 57.241 55.803 0.065 0.000 0.844 149 Q CB -0.859 27.893 28.738 0.023 0.000 0.898 149 Q HN 0.294 nan 8.270 nan 0.000 0.426 150 I N -0.469 120.156 120.570 0.090 0.000 2.500 150 I HA -0.150 4.022 4.170 0.003 0.000 0.252 150 I C 1.853 178.042 176.117 0.120 0.000 1.142 150 I CA 0.262 61.623 61.300 0.101 0.000 1.451 150 I CB -0.105 37.941 38.000 0.077 0.000 1.093 150 I HN 0.167 nan 8.210 nan 0.000 0.430 151 L N 0.485 121.780 121.223 0.120 0.000 2.093 151 L HA -0.189 4.153 4.340 0.003 0.000 0.208 151 L C 2.246 179.232 176.870 0.192 0.000 1.085 151 L CA 1.745 56.664 54.840 0.133 0.000 0.755 151 L CB -0.640 41.462 42.059 0.071 0.000 0.904 151 L HN 0.174 nan 8.230 nan 0.000 0.435 152 F N -0.679 119.305 119.950 0.056 0.000 2.146 152 F HA -0.196 4.333 4.527 0.003 0.000 0.298 152 F C 2.278 178.110 175.800 0.054 0.000 1.096 152 F CA 1.734 59.768 58.000 0.056 0.000 1.275 152 F CB -0.126 38.892 39.000 0.030 0.000 1.008 152 F HN 0.061 nan 8.300 nan 0.000 0.480 153 M N -0.372 119.293 119.600 0.110 0.000 2.229 153 M HA -0.150 4.332 4.480 0.003 0.000 0.264 153 M C 2.077 178.332 176.300 -0.076 0.000 1.063 153 M CA 1.344 56.643 55.300 -0.002 0.000 1.114 153 M CB -0.308 32.343 32.600 0.084 0.000 1.387 153 M HN 0.227 nan 8.290 nan 0.000 0.420 154 L N -0.461 120.748 121.223 -0.023 0.000 2.141 154 L HA -0.221 4.121 4.340 0.003 0.000 0.209 154 L C 1.834 178.577 176.870 -0.212 0.000 1.094 154 L CA 1.179 55.964 54.840 -0.092 0.000 0.763 154 L CB -0.396 41.677 42.059 0.023 0.000 0.908 154 L HN 0.282 nan 8.230 nan 0.000 0.437 155 D N -0.109 120.262 120.400 -0.049 0.000 2.178 155 D HA -0.228 4.414 4.640 0.003 0.000 0.202 155 D C 2.214 178.377 176.300 -0.228 0.000 0.974 155 D CA 1.130 55.085 54.000 -0.075 0.000 0.841 155 D CB 0.174 40.998 40.800 0.039 0.000 0.953 155 D HN 0.036 nan 8.370 nan 0.000 0.478 156 K N 0.069 120.300 120.400 -0.283 0.000 2.103 156 K HA -0.080 4.242 4.320 0.003 0.000 0.204 156 K C 1.898 178.392 176.600 -0.176 0.000 1.052 156 K CA 0.824 56.965 56.287 -0.244 0.000 0.945 156 K CB 0.100 32.436 32.500 -0.273 0.000 0.722 156 K HN 0.182 nan 8.250 nan 0.000 0.443 157 E N 0.468 120.555 120.200 -0.187 0.000 2.106 157 E HA -0.140 4.212 4.350 0.003 0.000 0.192 157 E C 1.833 178.335 176.600 -0.164 0.000 0.984 157 E CA 0.891 57.196 56.400 -0.160 0.000 0.806 157 E CB 0.071 29.671 29.700 -0.167 0.000 0.750 157 E HN 0.291 nan 8.360 nan 0.000 0.458 158 L N 0.853 121.920 121.223 -0.261 0.000 2.492 158 L HA -0.036 4.306 4.340 0.003 0.000 0.223 158 L C 2.357 179.195 176.870 -0.053 0.000 1.132 158 L CA 0.471 55.179 54.840 -0.219 0.000 0.850 158 L CB -0.168 41.525 42.059 -0.610 0.000 0.966 158 L HN 0.120 nan 8.230 nan 0.000 0.454 159 S N -0.164 115.484 115.700 -0.088 0.000 2.515 159 S HA -0.017 4.455 4.470 0.003 0.000 0.231 159 S C 2.044 176.635 174.600 -0.016 0.000 0.987 159 S CA 0.545 58.723 58.200 -0.037 0.000 0.936 159 S CB -0.068 63.098 63.200 -0.056 0.000 0.766 159 S HN 0.323 nan 8.310 nan 0.000 0.528 160 A N 1.595 124.404 122.820 -0.018 0.000 2.015 160 A HA 0.090 4.412 4.320 0.003 0.000 0.219 160 A C 1.507 179.091 177.584 -0.001 0.000 1.163 160 A CA 0.519 52.550 52.037 -0.011 0.000 0.646 160 A CB -0.357 18.634 19.000 -0.016 0.000 0.806 160 A HN 0.538 nan 8.150 nan 0.000 0.448 161 R N 0.123 120.637 120.500 0.023 0.000 2.229 161 R HA 0.547 4.889 4.340 0.003 0.000 0.328 161 R C -0.851 175.433 176.300 -0.027 0.000 1.009 161 R CA 0.272 56.361 56.100 -0.019 0.000 0.864 161 R CB 0.634 30.901 30.300 -0.055 0.000 1.085 161 R HN 0.298 nan 8.270 nan 0.000 0.453 162 A N 5.818 128.612 122.820 -0.044 0.000 2.454 162 A HA 0.627 4.949 4.320 0.003 0.000 0.302 162 A C -2.564 174.994 177.584 -0.044 0.000 1.079 162 A CA -1.795 50.227 52.037 -0.026 0.000 0.731 162 A CB 1.479 20.474 19.000 -0.008 0.000 1.299 162 A HN 0.596 nan 8.150 nan 0.000 0.413 163 P HA 0.192 nan 4.420 nan 0.000 0.268 163 P C -0.304 176.981 177.300 -0.026 0.000 1.205 163 P CA 0.166 63.248 63.100 -0.030 0.000 0.771 163 P CB 0.859 32.559 31.700 -0.000 0.000 0.858 164 K N 1.244 121.623 120.400 -0.035 0.000 2.354 164 K HA 0.058 4.380 4.320 0.003 0.000 0.194 164 K C 1.704 178.290 176.600 -0.023 0.000 1.045 164 K CA 0.041 56.311 56.287 -0.028 0.000 1.026 164 K CB -0.068 32.411 32.500 -0.034 0.000 0.866 164 K HN 0.203 nan 8.250 nan 0.000 0.530 165 L N 1.866 123.073 121.223 -0.027 0.000 2.044 165 L HA -0.000 4.342 4.340 0.003 0.000 0.205 165 L C -1.266 175.594 176.870 -0.016 0.000 1.075 165 L CA 1.475 56.300 54.840 -0.026 0.000 0.747 165 L CB -0.612 41.425 42.059 -0.037 0.000 0.903 165 L HN -0.038 nan 8.230 nan 0.000 0.435 166 P HA -0.145 nan 4.420 nan 0.000 0.216 166 P C 1.290 178.592 177.300 0.003 0.000 1.154 166 P CA 1.849 64.951 63.100 0.003 0.000 0.865 166 P CB -0.337 31.373 31.700 0.016 0.000 0.789 167 G N -1.866 106.934 108.800 0.001 0.000 2.848 167 G HA2 -0.016 3.946 3.960 0.003 0.000 0.208 167 G HA3 -0.016 3.946 3.960 0.003 0.000 0.208 167 G C 1.170 176.069 174.900 -0.002 0.000 1.152 167 G CA 0.129 45.230 45.100 0.002 0.000 0.789 167 G HN 0.237 nan 8.290 nan 0.000 0.531 168 L N 0.141 121.361 121.223 -0.005 0.000 2.445 168 L HA 0.302 4.644 4.340 0.003 0.000 0.207 168 L C 0.835 177.701 176.870 -0.007 0.000 1.053 168 L CA -0.099 54.736 54.840 -0.007 0.000 0.841 168 L CB -0.125 41.928 42.059 -0.012 0.000 1.074 168 L HN 0.062 nan 8.230 nan 0.000 0.479 169 L N -0.587 120.632 121.223 -0.007 0.000 2.418 169 L HA 0.382 4.724 4.340 0.003 0.000 0.265 169 L C 0.304 177.173 176.870 -0.002 0.000 1.143 169 L CA -0.527 54.309 54.840 -0.007 0.000 0.809 169 L CB 0.368 42.421 42.059 -0.010 0.000 1.124 169 L HN 0.241 nan 8.230 nan 0.000 0.456 170 M N 0.000 119.599 119.600 -0.002 0.000 2.572 170 M HA 0.000 4.482 4.480 0.003 0.000 0.227 170 M CA 0.000 55.300 55.300 0.001 0.000 0.988 170 M CB 0.000 32.602 32.600 0.003 0.000 1.302 170 M HN 0.000 nan 8.290 nan 0.000 0.411