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 1p7g_1_H DATA FIRST_RESID 12 DATA SEQUENCE SVTTKRYTLP PLPYAYNALE PYISAEIXQL HHQKHHQGYV NGANAALEKL DATA SEQUENCE EKFRKGEAQI DIRAVLRDLS FHLNGHILHS IFWPNXAPPG KGGGKPGGKI DATA SEQUENCE ADLINKFFGS FEKFKEEFSQ AAKNVEGVGW AILVYEPLEE QLLILQIEKH DATA SEQUENCE NLXHAADAQV LLALDVWEHA YYLQYKNDRG SYVDNWWNVV NWDDVERRLQ DATA SEQUENCE KALNGQIALK 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.592 174.600 -0.013 0.000 1.055 12 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 12 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 13 V N 2.953 122.859 119.914 -0.015 0.000 2.350 13 V HA 0.638 4.757 4.120 -0.000 0.000 0.276 13 V C -0.003 176.091 176.094 -0.000 0.000 1.028 13 V CA 0.272 62.566 62.300 -0.011 0.000 0.860 13 V CB 1.347 33.156 31.823 -0.023 0.000 0.990 13 V HN 0.314 nan 8.190 nan 0.000 0.453 14 T N 3.013 117.570 114.554 0.006 0.000 2.906 14 T HA 0.727 5.077 4.350 -0.000 0.000 0.295 14 T C -0.264 174.446 174.700 0.017 0.000 1.061 14 T CA -0.637 61.468 62.100 0.008 0.000 1.000 14 T CB 2.059 70.928 68.868 0.000 0.000 1.103 14 T HN 0.792 nan 8.240 nan 0.000 0.486 15 T N 0.214 114.779 114.554 0.018 0.000 2.991 15 T HA 0.537 4.887 4.350 -0.000 0.000 0.303 15 T C -0.822 173.878 174.700 -0.000 0.000 1.015 15 T CA -1.201 60.916 62.100 0.029 0.000 1.007 15 T CB 1.082 69.986 68.868 0.060 0.000 1.034 15 T HN 0.234 nan 8.240 nan 0.000 0.446 16 K N 2.947 123.326 120.400 -0.034 0.000 2.382 16 K HA 0.387 4.706 4.320 -0.000 0.000 0.275 16 K C 0.380 176.867 176.600 -0.190 0.000 1.009 16 K CA -0.527 55.686 56.287 -0.124 0.000 0.970 16 K CB 0.566 32.959 32.500 -0.178 0.000 0.934 16 K HN 0.522 nan 8.250 nan 0.000 0.479 17 R N 1.341 121.710 120.500 -0.217 0.000 2.810 17 R HA 0.459 4.799 4.340 -0.000 0.000 0.245 17 R C -0.048 176.002 176.300 -0.417 0.000 1.168 17 R CA -0.715 55.289 56.100 -0.160 0.000 1.096 17 R CB 0.232 30.512 30.300 -0.033 0.000 1.259 17 R HN 0.463 nan 8.270 nan 0.000 0.518 18 Y N -1.297 118.980 120.300 -0.038 0.000 2.686 18 Y HA 0.571 5.121 4.550 -0.000 0.000 0.330 18 Y C 0.760 176.592 175.900 -0.112 0.000 1.082 18 Y CA -0.555 57.502 58.100 -0.071 0.000 1.158 18 Y CB 1.725 40.051 38.460 -0.224 0.000 1.333 18 Y HN 0.681 nan 8.280 nan 0.000 0.519 19 T N -1.726 112.856 114.554 0.047 0.000 2.792 19 T HA 0.482 4.832 4.350 -0.000 0.000 0.303 19 T C -1.896 172.798 174.700 -0.010 0.000 1.310 19 T CA -0.895 61.203 62.100 -0.003 0.000 1.007 19 T CB 1.213 70.097 68.868 0.026 0.000 1.335 19 T HN 0.487 nan 8.240 nan 0.000 0.504 20 L N 2.451 123.631 121.223 -0.071 0.000 2.312 20 L HA 0.504 4.844 4.340 -0.000 0.000 0.287 20 L C -2.455 174.408 176.870 -0.010 0.000 1.091 20 L CA -1.710 53.023 54.840 -0.180 0.000 0.846 20 L CB -0.221 41.681 42.059 -0.261 0.000 1.219 20 L HN 0.490 nan 8.230 nan 0.000 0.439 21 P HA 0.181 nan 4.420 nan 0.000 0.267 21 P C -2.543 174.916 177.300 0.266 0.000 1.200 21 P CA -0.716 62.509 63.100 0.208 0.000 0.772 21 P CB -0.044 31.839 31.700 0.305 0.000 0.855 22 P HA 0.152 nan 4.420 nan 0.000 0.274 22 P C -0.865 176.349 177.300 -0.144 0.000 1.237 22 P CA -0.263 62.817 63.100 -0.033 0.000 0.793 22 P CB 0.391 32.046 31.700 -0.074 0.000 0.977 23 L N 4.258 125.149 121.223 -0.552 0.000 2.315 23 L HA 0.218 4.558 4.340 -0.000 0.000 0.283 23 L C -1.356 175.234 176.870 -0.466 0.000 1.089 23 L CA -1.007 53.400 54.840 -0.722 0.000 0.833 23 L CB -0.013 41.201 42.059 -1.408 0.000 1.170 23 L HN 0.362 nan 8.230 nan 0.000 0.442 24 P HA -0.195 nan 4.420 nan 0.000 0.219 24 P C -0.349 177.006 177.300 0.091 0.000 1.145 24 P CA 1.546 64.688 63.100 0.069 0.000 0.813 24 P CB -0.051 31.786 31.700 0.229 0.000 0.771 25 Y N -2.459 117.770 120.300 -0.118 0.000 3.135 25 Y HA 0.763 5.313 4.550 -0.000 0.000 0.343 25 Y C 0.675 176.462 175.900 -0.189 0.000 1.322 25 Y CA -1.658 56.371 58.100 -0.117 0.000 0.993 25 Y CB -0.177 38.234 38.460 -0.082 0.000 1.306 25 Y HN -0.302 nan 8.280 nan 0.000 0.798 26 A N -0.865 121.920 122.820 -0.058 0.000 2.261 26 A HA 0.422 4.742 4.320 -0.000 0.000 0.323 26 A C -0.369 177.055 177.584 -0.267 0.000 1.107 26 A CA -0.671 51.263 52.037 -0.173 0.000 0.883 26 A CB -0.125 18.875 19.000 0.000 0.000 1.251 26 A HN 0.777 nan 8.150 nan 0.000 0.502 27 Y N -0.479 119.726 120.300 -0.159 0.000 2.475 27 Y HA -0.015 4.534 4.550 -0.000 0.000 0.289 27 Y C 1.419 177.303 175.900 -0.026 0.000 1.121 27 Y CA 1.755 59.761 58.100 -0.156 0.000 1.257 27 Y CB 0.056 38.434 38.460 -0.136 0.000 1.026 27 Y HN 0.698 nan 8.280 nan 0.000 0.555 28 N N -1.111 117.687 118.700 0.163 0.000 2.205 28 N HA 0.170 4.910 4.740 -0.000 0.000 0.201 28 N C 1.654 177.253 175.510 0.148 0.000 1.128 28 N CA 0.602 53.737 53.050 0.142 0.000 0.867 28 N CB 0.016 38.564 38.487 0.102 0.000 0.996 28 N HN 0.153 nan 8.380 nan 0.000 0.503 29 A N 0.954 123.878 122.820 0.173 0.000 1.884 29 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 29 A C 1.567 179.270 177.584 0.198 0.000 1.197 29 A CA 1.278 53.440 52.037 0.208 0.000 0.637 29 A CB -0.712 18.514 19.000 0.375 0.000 0.827 29 A HN 0.297 nan 8.150 nan 0.000 0.450 30 L N 0.108 121.480 121.223 0.248 0.000 2.612 30 L HA 0.094 4.434 4.340 -0.000 0.000 0.230 30 L C 0.084 177.141 176.870 0.311 0.000 1.140 30 L CA -0.427 54.562 54.840 0.249 0.000 0.896 30 L CB -0.619 41.586 42.059 0.243 0.000 1.065 30 L HN 0.399 nan 8.230 nan 0.000 0.447 31 E N 1.892 122.213 120.200 0.202 0.000 2.467 31 E HA -0.047 4.303 4.350 -0.000 0.000 0.264 31 E C -1.842 174.732 176.600 -0.043 0.000 1.020 31 E CA -0.689 55.778 56.400 0.112 0.000 0.945 31 E CB 0.200 29.948 29.700 0.080 0.000 0.942 31 E HN -0.019 nan 8.360 nan 0.000 0.449 32 P HA -0.144 nan 4.420 nan 0.000 0.535 32 P C -0.709 176.334 177.300 -0.428 0.000 0.476 32 P CA 1.038 63.902 63.100 -0.392 0.000 2.509 32 P CB -1.031 30.331 31.700 -0.564 0.000 1.141 33 Y N -1.175 119.266 120.300 0.235 0.000 2.673 33 Y HA 0.447 4.997 4.550 -0.000 0.000 0.278 33 Y C 1.371 177.572 175.900 0.503 0.000 1.127 33 Y CA -0.069 58.253 58.100 0.371 0.000 1.261 33 Y CB 0.772 39.380 38.460 0.246 0.000 1.412 33 Y HN -0.201 nan 8.280 nan 0.000 0.496 34 I N 0.796 121.676 120.570 0.517 0.000 2.548 34 I HA 0.267 4.437 4.170 -0.000 0.000 0.287 34 I C -0.615 175.702 176.117 0.334 0.000 1.103 34 I CA -1.060 60.531 61.300 0.484 0.000 1.049 34 I CB 1.963 40.263 38.000 0.499 0.000 1.232 34 I HN -0.033 nan 8.210 nan 0.000 0.429 35 S N 3.750 119.622 115.700 0.287 0.000 2.585 35 S HA 0.417 4.887 4.470 -0.000 0.000 0.273 35 S C 1.133 175.851 174.600 0.197 0.000 1.339 35 S CA -0.194 58.125 58.200 0.198 0.000 1.028 35 S CB 1.765 65.058 63.200 0.155 0.000 0.906 35 S HN 0.784 nan 8.310 nan 0.000 0.528 36 A N 0.549 123.459 122.820 0.149 0.000 2.264 36 A HA 0.020 4.340 4.320 -0.000 0.000 0.207 36 A C 1.861 179.496 177.584 0.086 0.000 1.196 36 A CA 0.696 52.813 52.037 0.132 0.000 0.778 36 A CB -0.656 18.405 19.000 0.101 0.000 0.779 36 A HN 0.830 nan 8.150 nan 0.000 0.483 37 E N 0.353 120.624 120.200 0.118 0.000 2.045 37 E HA 0.131 4.481 4.350 -0.000 0.000 0.195 37 E C 0.956 177.659 176.600 0.172 0.000 0.953 37 E CA -0.002 56.463 56.400 0.107 0.000 0.859 37 E CB -0.337 29.428 29.700 0.109 0.000 0.854 37 E HN 0.558 nan 8.360 nan 0.000 0.471 41 L N 1.691 123.001 121.223 0.145 0.000 2.017 41 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 41 L C 2.460 179.480 176.870 0.250 0.000 1.073 41 L CA 1.671 56.572 54.840 0.102 0.000 0.745 41 L CB -0.748 41.368 42.059 0.094 0.000 0.894 41 L HN 0.408 nan 8.230 nan 0.000 0.432 42 H N -0.575 118.756 119.070 0.435 0.000 2.357 42 H HA -0.273 4.283 4.556 -0.000 0.000 0.296 42 H C 2.287 178.033 175.328 0.696 0.000 1.108 42 H CA 2.336 58.806 56.048 0.703 0.000 1.273 42 H CB -0.033 30.227 29.762 0.831 0.000 1.367 42 H HN 0.419 nan 8.280 nan 0.000 0.498 43 H N -0.147 119.309 119.070 0.642 0.000 2.344 43 H HA 0.002 4.558 4.556 -0.000 0.000 0.307 43 H C 2.006 177.501 175.328 0.278 0.000 1.057 43 H CA 0.804 57.172 56.048 0.533 0.000 1.373 43 H CB 0.513 30.355 29.762 0.134 0.000 1.421 43 H HN 0.299 nan 8.280 nan 0.000 0.532 44 Q N 0.484 120.474 119.800 0.317 0.000 2.123 44 Q HA -0.051 4.289 4.340 -0.000 0.000 0.199 44 Q C 2.031 178.009 176.000 -0.036 0.000 0.966 44 Q CA 0.876 56.753 55.803 0.124 0.000 0.845 44 Q CB 0.294 29.063 28.738 0.051 0.000 0.907 44 Q HN 0.352 nan 8.270 nan 0.000 0.439 45 K N -0.631 119.715 120.400 -0.091 0.000 2.159 45 K HA 0.050 4.370 4.320 -0.000 0.000 0.210 45 K C 2.033 178.407 176.600 -0.377 0.000 1.026 45 K CA 0.621 56.747 56.287 -0.269 0.000 0.959 45 K CB -0.627 31.628 32.500 -0.408 0.000 0.890 45 K HN 0.249 nan 8.250 nan 0.000 0.459 46 H N 0.391 119.292 119.070 -0.281 0.000 2.256 46 H HA -0.113 4.443 4.556 -0.000 0.000 0.299 46 H C 2.253 177.076 175.328 -0.842 0.000 1.071 46 H CA 1.810 57.485 56.048 -0.622 0.000 1.280 46 H CB -0.673 28.678 29.762 -0.684 0.000 1.370 46 H HN 0.459 nan 8.280 nan 0.000 0.490 47 H N 0.328 119.180 119.070 -0.364 0.000 2.353 47 H HA -0.202 4.354 4.556 -0.000 0.000 0.298 47 H C 2.480 177.635 175.328 -0.288 0.000 1.103 47 H CA 1.507 57.362 56.048 -0.321 0.000 1.293 47 H CB 0.372 30.231 29.762 0.162 0.000 1.372 47 H HN 0.178 nan 8.280 nan 0.000 0.501 48 Q N 0.456 120.153 119.800 -0.172 0.000 2.119 48 Q HA -0.051 4.289 4.340 -0.000 0.000 0.201 48 Q C 2.501 178.370 176.000 -0.218 0.000 0.972 48 Q CA 1.538 57.219 55.803 -0.204 0.000 0.847 48 Q CB -0.691 27.943 28.738 -0.174 0.000 0.903 48 Q HN 0.558 nan 8.270 nan 0.000 0.433 49 G N -0.688 107.914 108.800 -0.329 0.000 2.469 49 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.219 49 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.219 49 G C 0.826 175.596 174.900 -0.217 0.000 1.150 49 G CA 1.172 46.085 45.100 -0.311 0.000 0.763 49 G HN 0.446 nan 8.290 nan 0.000 0.561 50 Y N 0.530 120.812 120.300 -0.030 0.000 2.314 50 Y HA 0.037 4.587 4.550 -0.000 0.000 0.293 50 Y C 2.911 178.723 175.900 -0.147 0.000 1.129 50 Y CA -0.071 58.035 58.100 0.010 0.000 1.201 50 Y CB -0.948 37.499 38.460 -0.021 0.000 0.999 50 Y HN 0.055 nan 8.280 nan 0.000 0.541 51 V N 0.627 120.510 119.914 -0.051 0.000 2.307 51 V HA -0.280 3.839 4.120 -0.000 0.000 0.245 51 V C 2.074 178.074 176.094 -0.157 0.000 1.045 51 V CA 1.887 64.072 62.300 -0.192 0.000 1.024 51 V CB -0.588 31.104 31.823 -0.217 0.000 0.651 51 V HN 0.436 nan 8.190 nan 0.000 0.449 52 N N 1.225 119.827 118.700 -0.164 0.000 2.013 52 N HA -0.159 4.581 4.740 -0.000 0.000 0.195 52 N C 2.014 177.387 175.510 -0.228 0.000 1.051 52 N CA 1.980 54.935 53.050 -0.157 0.000 0.851 52 N CB -0.983 37.417 38.487 -0.145 0.000 1.044 52 N HN 0.506 nan 8.380 nan 0.000 0.422 53 G N 0.906 109.413 108.800 -0.487 0.000 2.503 53 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.221 53 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.221 53 G C 1.696 176.374 174.900 -0.371 0.000 1.131 53 G CA 1.549 46.117 45.100 -0.886 0.000 0.756 53 G HN 0.496 nan 8.290 nan 0.000 0.572 54 A N 1.309 123.995 122.820 -0.224 0.000 1.858 54 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 54 A C 2.315 179.921 177.584 0.037 0.000 1.190 54 A CA 1.854 53.884 52.037 -0.013 0.000 0.617 54 A CB -0.505 18.419 19.000 -0.127 0.000 0.827 54 A HN 0.375 nan 8.150 nan 0.000 0.443 55 N N 0.538 119.252 118.700 0.023 0.000 2.104 55 N HA -0.148 4.592 4.740 -0.000 0.000 0.190 55 N C 1.907 177.442 175.510 0.042 0.000 1.024 55 N CA 1.556 54.643 53.050 0.061 0.000 0.853 55 N CB -0.559 37.947 38.487 0.031 0.000 1.008 55 N HN 0.485 nan 8.380 nan 0.000 0.424 56 A N 1.045 123.870 122.820 0.007 0.000 1.972 56 A HA 0.009 4.329 4.320 -0.000 0.000 0.219 56 A C 2.385 180.003 177.584 0.057 0.000 1.169 56 A CA 1.869 53.920 52.037 0.022 0.000 0.635 56 A CB -0.580 18.421 19.000 0.002 0.000 0.810 56 A HN 0.350 nan 8.150 nan 0.000 0.446 57 A N -0.528 122.340 122.820 0.080 0.000 1.872 57 A HA 0.088 4.408 4.320 -0.000 0.000 0.214 57 A C 1.989 179.631 177.584 0.098 0.000 1.187 57 A CA 1.316 53.414 52.037 0.102 0.000 0.614 57 A CB -0.449 18.633 19.000 0.138 0.000 0.826 57 A HN 0.359 nan 8.150 nan 0.000 0.442 58 L N -0.087 121.201 121.223 0.108 0.000 2.083 58 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 58 L C 2.483 179.410 176.870 0.096 0.000 1.083 58 L CA 2.281 57.190 54.840 0.115 0.000 0.752 58 L CB -1.375 40.768 42.059 0.140 0.000 0.899 58 L HN 0.532 nan 8.230 nan 0.000 0.433 59 E N 0.654 120.901 120.200 0.079 0.000 2.077 59 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 59 E C 2.159 178.806 176.600 0.078 0.000 0.989 59 E CA 1.467 57.907 56.400 0.066 0.000 0.800 59 E CB 0.044 29.773 29.700 0.049 0.000 0.746 59 E HN 0.336 nan 8.360 nan 0.000 0.452 60 K N -0.216 120.233 120.400 0.081 0.000 2.097 60 K HA -0.087 4.232 4.320 -0.000 0.000 0.206 60 K C 2.183 178.865 176.600 0.137 0.000 1.049 60 K CA 1.321 57.662 56.287 0.090 0.000 0.933 60 K CB -0.203 32.338 32.500 0.068 0.000 0.717 60 K HN 0.189 nan 8.250 nan 0.000 0.442 61 L N 0.733 122.041 121.223 0.141 0.000 2.291 61 L HA -0.111 4.229 4.340 -0.000 0.000 0.214 61 L C 2.404 179.414 176.870 0.235 0.000 1.120 61 L CA 0.857 55.827 54.840 0.217 0.000 0.799 61 L CB -0.142 42.017 42.059 0.166 0.000 0.925 61 L HN 0.252 nan 8.230 nan 0.000 0.446 62 E N 0.418 120.704 120.200 0.144 0.000 2.086 62 E HA -0.151 4.199 4.350 -0.000 0.000 0.190 62 E C 1.874 178.518 176.600 0.073 0.000 0.975 62 E CA 0.626 57.081 56.400 0.091 0.000 0.813 62 E CB 0.262 30.000 29.700 0.064 0.000 0.768 62 E HN 0.388 nan 8.360 nan 0.000 0.457 63 K N -0.103 120.353 120.400 0.094 0.000 2.365 63 K HA -0.105 4.215 4.320 -0.000 0.000 0.199 63 K C 1.786 178.450 176.600 0.107 0.000 1.045 63 K CA 0.655 56.988 56.287 0.078 0.000 0.962 63 K CB -0.048 32.499 32.500 0.077 0.000 0.759 63 K HN 0.162 nan 8.250 nan 0.000 0.469 64 F N 1.702 121.664 119.950 0.019 0.000 2.262 64 F HA 0.053 4.580 4.527 -0.000 0.000 0.292 64 F C 1.883 177.694 175.800 0.017 0.000 1.081 64 F CA 0.753 58.764 58.000 0.018 0.000 1.355 64 F CB 0.036 39.049 39.000 0.021 0.000 1.069 64 F HN -0.258 nan 8.300 nan 0.000 0.506 65 R N 0.580 120.863 120.500 -0.363 0.000 2.115 65 R HA -0.016 4.323 4.340 -0.000 0.000 0.226 65 R C 1.616 177.761 176.300 -0.259 0.000 1.100 65 R CA 1.228 57.065 56.100 -0.439 0.000 0.980 65 R CB -0.287 29.924 30.300 -0.149 0.000 0.875 65 R HN 0.241 nan 8.270 nan 0.000 0.445 66 K N 0.214 120.533 120.400 -0.135 0.000 2.522 66 K HA 0.073 4.393 4.320 -0.000 0.000 0.194 66 K C 0.535 177.084 176.600 -0.085 0.000 1.026 66 K CA 0.379 56.617 56.287 -0.083 0.000 1.119 66 K CB 0.467 32.947 32.500 -0.033 0.000 0.856 66 K HN 0.311 nan 8.250 nan 0.000 0.513 67 G N 2.300 111.015 108.800 -0.142 0.000 2.361 67 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.294 67 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.294 67 G C 0.234 175.117 174.900 -0.028 0.000 1.004 67 G CA 0.606 45.646 45.100 -0.099 0.000 0.870 67 G HN 0.554 nan 8.290 nan 0.000 0.510 68 E N -0.457 119.741 120.200 -0.004 0.000 2.463 68 E HA 0.497 4.847 4.350 -0.000 0.000 0.193 68 E C 0.803 177.428 176.600 0.041 0.000 1.041 68 E CA 0.537 56.948 56.400 0.017 0.000 0.879 68 E CB 0.408 30.119 29.700 0.017 0.000 0.997 68 E HN 1.281 nan 8.360 nan 0.000 0.478 69 A N 0.921 123.782 122.820 0.067 0.000 2.606 69 A HA 0.121 4.440 4.320 -0.000 0.000 0.303 69 A C -0.798 176.881 177.584 0.158 0.000 0.981 69 A CA -0.980 51.111 52.037 0.089 0.000 0.742 69 A CB 0.642 19.686 19.000 0.074 0.000 1.229 69 A HN -0.084 nan 8.150 nan 0.000 0.401 70 Q N 0.211 120.094 119.800 0.138 0.000 2.870 70 Q HA 0.578 4.918 4.340 -0.000 0.000 0.193 70 Q C 0.098 176.171 176.000 0.123 0.000 1.148 70 Q CA 0.225 56.131 55.803 0.171 0.000 1.212 70 Q CB 0.551 29.345 28.738 0.092 0.000 1.290 70 Q HN 1.106 nan 8.270 nan 0.000 0.686 71 I N -0.381 120.187 120.570 -0.004 0.000 2.842 71 I HA 0.092 4.261 4.170 -0.000 0.000 0.297 71 I C -1.415 174.615 176.117 -0.144 0.000 1.380 71 I CA -0.450 60.780 61.300 -0.118 0.000 1.018 71 I CB 2.433 40.234 38.000 -0.332 0.000 1.311 71 I HN 0.406 nan 8.210 nan 0.000 0.439 72 D N 6.761 127.102 120.400 -0.099 0.000 2.563 72 D HA 0.103 4.743 4.640 -0.000 0.000 0.222 72 D C 1.094 177.331 176.300 -0.105 0.000 1.145 72 D CA -0.168 53.783 54.000 -0.081 0.000 1.001 72 D CB 0.529 41.302 40.800 -0.044 0.000 1.049 72 D HN 0.539 nan 8.370 nan 0.000 0.515 73 I N 3.133 123.607 120.570 -0.161 0.000 2.185 73 I HA -0.264 3.906 4.170 -0.000 0.000 0.246 73 I C 2.275 178.340 176.117 -0.086 0.000 1.088 73 I CA 1.515 62.717 61.300 -0.165 0.000 1.347 73 I CB -0.123 37.754 38.000 -0.204 0.000 1.041 73 I HN 0.309 nan 8.210 nan 0.000 0.415 74 R N 0.107 120.569 120.500 -0.064 0.000 2.066 74 R HA -0.135 4.205 4.340 -0.000 0.000 0.232 74 R C 2.294 178.577 176.300 -0.029 0.000 1.131 74 R CA 1.522 57.599 56.100 -0.039 0.000 0.955 74 R CB -0.452 29.828 30.300 -0.033 0.000 0.851 74 R HN 0.422 nan 8.270 nan 0.000 0.432 75 A N 0.347 123.148 122.820 -0.032 0.000 1.865 75 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 75 A C 2.287 179.868 177.584 -0.005 0.000 1.191 75 A CA 1.793 53.818 52.037 -0.020 0.000 0.623 75 A CB -0.751 18.238 19.000 -0.020 0.000 0.826 75 A HN 0.233 nan 8.150 nan 0.000 0.444 76 V N 0.268 120.176 119.914 -0.011 0.000 2.261 76 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 76 V C 2.592 178.703 176.094 0.029 0.000 1.047 76 V CA 2.028 64.335 62.300 0.011 0.000 1.015 76 V CB -0.832 30.983 31.823 -0.014 0.000 0.642 76 V HN 0.564 nan 8.190 nan 0.000 0.446 77 L N -0.755 120.472 121.223 0.008 0.000 2.046 77 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 77 L C 2.799 179.691 176.870 0.037 0.000 1.077 77 L CA 1.639 56.493 54.840 0.023 0.000 0.747 77 L CB -0.641 41.422 42.059 0.006 0.000 0.896 77 L HN 0.255 nan 8.230 nan 0.000 0.432 78 R N 0.020 120.534 120.500 0.023 0.000 2.091 78 R HA -0.175 4.165 4.340 -0.000 0.000 0.238 78 R C 1.976 178.306 176.300 0.049 0.000 1.136 78 R CA 1.729 57.844 56.100 0.024 0.000 0.959 78 R CB -0.298 29.997 30.300 -0.008 0.000 0.856 78 R HN 0.397 nan 8.270 nan 0.000 0.437 79 D N 0.630 121.064 120.400 0.055 0.000 2.097 79 D HA -0.165 4.475 4.640 -0.000 0.000 0.195 79 D C 1.881 178.289 176.300 0.180 0.000 0.989 79 D CA 0.880 54.941 54.000 0.102 0.000 0.827 79 D CB -0.320 40.571 40.800 0.151 0.000 0.966 79 D HN 0.053 nan 8.370 nan 0.000 0.456 80 L N 0.918 122.234 121.223 0.155 0.000 2.013 80 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 80 L C 2.334 179.273 176.870 0.115 0.000 1.073 80 L CA 1.777 56.705 54.840 0.146 0.000 0.753 80 L CB -1.031 41.088 42.059 0.101 0.000 0.890 80 L HN -0.087 nan 8.230 nan 0.000 0.432 81 S N -1.210 114.549 115.700 0.098 0.000 2.359 81 S HA -0.296 4.174 4.470 -0.000 0.000 0.222 81 S C 2.036 176.700 174.600 0.107 0.000 1.038 81 S CA 1.806 60.058 58.200 0.086 0.000 1.051 81 S CB -0.778 62.474 63.200 0.087 0.000 0.944 81 S HN 0.564 nan 8.310 nan 0.000 0.433 82 F N 1.402 121.330 119.950 -0.038 0.000 2.095 82 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 82 F C 2.125 177.888 175.800 -0.061 0.000 1.104 82 F CA 2.419 60.374 58.000 -0.074 0.000 1.232 82 F CB -0.735 38.149 39.000 -0.194 0.000 0.987 82 F HN 0.410 nan 8.300 nan 0.000 0.475 83 H N -1.222 117.900 119.070 0.087 0.000 2.363 83 H HA -0.095 4.461 4.556 -0.000 0.000 0.301 83 H C 1.998 177.254 175.328 -0.120 0.000 1.074 83 H CA 1.215 57.250 56.048 -0.021 0.000 1.354 83 H CB -0.256 29.586 29.762 0.133 0.000 1.397 83 H HN 0.294 nan 8.280 nan 0.000 0.516 84 L N 1.006 122.233 121.223 0.007 0.000 2.046 84 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 84 L C 1.457 178.238 176.870 -0.149 0.000 1.077 84 L CA 1.756 56.515 54.840 -0.136 0.000 0.747 84 L CB -0.600 41.381 42.059 -0.131 0.000 0.896 84 L HN 0.218 nan 8.230 nan 0.000 0.432 85 N N -1.058 117.545 118.700 -0.161 0.000 2.216 85 N HA -0.109 4.631 4.740 -0.000 0.000 0.183 85 N C 1.771 177.040 175.510 -0.402 0.000 1.017 85 N CA 0.780 53.691 53.050 -0.232 0.000 0.861 85 N CB -0.320 38.109 38.487 -0.095 0.000 0.986 85 N HN 0.525 nan 8.380 nan 0.000 0.428 86 G N -0.036 108.433 108.800 -0.551 0.000 2.442 86 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.219 86 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.219 86 G C 1.304 175.936 174.900 -0.447 0.000 1.141 86 G CA 1.101 45.531 45.100 -1.117 0.000 0.763 86 G HN 0.382 nan 8.290 nan 0.000 0.554 87 H N 0.804 119.717 119.070 -0.262 0.000 2.307 87 H HA 0.115 4.671 4.556 -0.000 0.000 0.303 87 H C 2.517 177.797 175.328 -0.079 0.000 1.073 87 H CA 1.355 57.379 56.048 -0.040 0.000 1.338 87 H CB -0.362 29.379 29.762 -0.034 0.000 1.389 87 H HN 0.298 nan 8.280 nan 0.000 0.503 88 I N 0.168 120.534 120.570 -0.339 0.000 2.127 88 I HA -0.298 3.872 4.170 -0.000 0.000 0.241 88 I C 2.417 178.297 176.117 -0.395 0.000 1.075 88 I CA 1.389 62.458 61.300 -0.385 0.000 1.334 88 I CB -0.382 37.437 38.000 -0.302 0.000 1.040 88 I HN 0.250 nan 8.210 nan 0.000 0.405 89 L N -0.413 120.484 121.223 -0.543 0.000 2.083 89 L HA -0.247 4.093 4.340 -0.000 0.000 0.209 89 L C 2.558 179.018 176.870 -0.682 0.000 1.083 89 L CA 1.484 55.820 54.840 -0.840 0.000 0.752 89 L CB -0.876 40.204 42.059 -1.632 0.000 0.899 89 L HN 0.313 nan 8.230 nan 0.000 0.433 90 H N -1.175 117.540 119.070 -0.591 0.000 2.395 90 H HA -0.031 4.525 4.556 -0.000 0.000 0.299 90 H C 2.377 177.408 175.328 -0.494 0.000 1.070 90 H CA 1.175 56.824 56.048 -0.665 0.000 1.356 90 H CB 0.141 29.159 29.762 -1.241 0.000 1.401 90 H HN 0.118 nan 8.280 nan 0.000 0.524 91 S N -0.364 115.265 115.700 -0.118 0.000 2.595 91 S HA 0.013 4.483 4.470 -0.000 0.000 0.235 91 S C 1.501 176.129 174.600 0.045 0.000 0.974 91 S CA 0.715 58.977 58.200 0.103 0.000 0.942 91 S CB 0.017 63.181 63.200 -0.059 0.000 0.766 91 S HN 0.371 nan 8.310 nan 0.000 0.536 92 I N -1.501 119.033 120.570 -0.060 0.000 4.433 92 I HA 0.144 4.314 4.170 -0.000 0.000 0.322 92 I C 1.541 177.695 176.117 0.062 0.000 1.284 92 I CA 0.139 61.438 61.300 -0.002 0.000 1.269 92 I CB -0.005 37.960 38.000 -0.059 0.000 1.219 92 I HN 0.182 nan 8.210 nan 0.000 0.436 93 F N 1.703 121.530 119.950 -0.205 0.000 2.171 93 F HA -0.143 4.384 4.527 -0.000 0.000 0.300 93 F C 1.932 177.769 175.800 0.061 0.000 1.090 93 F CA 1.549 59.459 58.000 -0.149 0.000 1.293 93 F CB -0.323 38.426 39.000 -0.418 0.000 1.013 93 F HN 0.020 nan 8.300 nan 0.000 0.486 94 W N 1.646 123.067 121.300 0.202 0.000 2.380 94 W HA -0.121 4.538 4.660 -0.000 0.000 0.317 94 W C -0.136 176.520 176.519 0.229 0.000 1.196 94 W CA 0.698 58.190 57.345 0.244 0.000 1.307 94 W CB -2.152 27.509 29.460 0.334 0.000 1.157 94 W HN -0.032 nan 8.180 nan 0.000 0.483 95 P HA -0.112 nan 4.420 nan 0.000 0.226 95 P C -0.244 177.078 177.300 0.036 0.000 1.153 95 P CA 1.185 64.411 63.100 0.210 0.000 0.777 95 P CB -0.251 31.555 31.700 0.177 0.000 0.794 99 P HA 0.176 nan 4.420 nan 0.000 0.264 99 P C -2.407 174.869 177.300 -0.040 0.000 1.173 99 P CA 0.176 63.235 63.100 -0.068 0.000 0.761 99 P CB -0.306 31.389 31.700 -0.008 0.000 0.794 100 P HA -0.162 nan 4.420 nan 0.000 0.265 100 P C 1.243 178.572 177.300 0.048 0.000 1.167 100 P CA 1.957 65.118 63.100 0.101 0.000 0.760 100 P CB 0.021 31.934 31.700 0.355 0.000 0.783 101 G N 2.604 111.418 108.800 0.024 0.000 2.746 101 G HA2 -0.428 3.531 3.960 -0.000 0.000 0.236 101 G HA3 -0.428 3.531 3.960 -0.000 0.000 0.236 101 G C 1.296 176.192 174.900 -0.006 0.000 1.172 101 G CA 0.864 45.975 45.100 0.018 0.000 0.736 101 G HN 0.639 nan 8.290 nan 0.000 0.519 102 K N 1.629 122.019 120.400 -0.015 0.000 2.366 102 K HA 0.302 4.622 4.320 -0.000 0.000 0.198 102 K C 0.963 177.532 176.600 -0.051 0.000 1.044 102 K CA 1.193 57.463 56.287 -0.028 0.000 0.973 102 K CB -0.226 32.257 32.500 -0.028 0.000 0.767 102 K HN 0.981 nan 8.250 nan 0.000 0.475 103 G N -0.829 107.924 108.800 -0.077 0.000 2.413 103 G HA2 0.461 4.421 3.960 -0.000 0.000 0.285 103 G HA3 0.461 4.421 3.960 -0.000 0.000 0.285 103 G C -0.424 174.391 174.900 -0.143 0.000 1.337 103 G CA -0.161 44.874 45.100 -0.109 0.000 1.324 103 G HN 0.138 nan 8.290 nan 0.000 0.611 104 G N -0.017 108.756 108.800 -0.045 0.000 2.761 104 G HA2 0.553 4.513 3.960 -0.000 0.000 0.230 104 G HA3 0.553 4.513 3.960 -0.000 0.000 0.230 104 G C 0.184 175.134 174.900 0.082 0.000 1.659 104 G CA 0.371 45.450 45.100 -0.035 0.000 0.998 104 G HN 1.501 nan 8.290 nan 0.000 0.506 105 G N -0.521 108.370 108.800 0.152 0.000 2.798 105 G HA2 0.627 4.586 3.960 -0.000 0.000 0.286 105 G HA3 0.627 4.586 3.960 -0.000 0.000 0.286 105 G C -0.553 174.178 174.900 -0.283 0.000 1.389 105 G CA -0.899 44.197 45.100 -0.006 0.000 0.894 105 G HN 0.359 nan 8.290 nan 0.000 0.488 106 K N 1.953 122.082 120.400 -0.450 0.000 2.402 106 K HA 0.113 4.433 4.320 -0.000 0.000 0.279 106 K C -1.573 174.405 176.600 -1.037 0.000 1.082 106 K CA -0.806 54.895 56.287 -0.977 0.000 1.080 106 K CB 0.230 32.404 32.500 -0.543 0.000 0.899 106 K HN 0.238 nan 8.250 nan 0.000 0.469 107 P HA 0.008 nan 4.420 nan 0.000 0.269 107 P C -0.138 176.769 177.300 -0.656 0.000 1.211 107 P CA -0.201 62.157 63.100 -1.238 0.000 0.781 107 P CB 0.933 31.575 31.700 -1.763 0.000 0.877 108 G N -1.398 107.163 108.800 -0.398 0.000 3.243 108 G HA2 0.629 4.588 3.960 -0.000 0.000 0.248 108 G HA3 0.629 4.588 3.960 -0.000 0.000 0.248 108 G C 0.007 174.810 174.900 -0.162 0.000 1.267 108 G CA -0.125 44.828 45.100 -0.245 0.000 0.906 108 G HN 0.794 nan 8.290 nan 0.000 0.592 109 G N -0.455 108.281 108.800 -0.106 0.000 2.633 109 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.263 109 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.263 109 G C 1.035 175.899 174.900 -0.059 0.000 1.310 109 G CA 0.590 45.650 45.100 -0.066 0.000 0.914 109 G HN 0.708 nan 8.290 nan 0.000 0.569 110 K N -0.828 119.553 120.400 -0.030 0.000 2.032 110 K HA -0.120 4.200 4.320 -0.000 0.000 0.209 110 K C 2.592 179.192 176.600 0.000 0.000 1.048 110 K CA 1.755 58.035 56.287 -0.012 0.000 0.927 110 K CB -0.545 31.955 32.500 0.001 0.000 0.712 110 K HN 0.539 nan 8.250 nan 0.000 0.441 111 I N 1.412 121.986 120.570 0.006 0.000 2.315 111 I HA -0.265 3.905 4.170 -0.000 0.000 0.251 111 I C 1.992 178.067 176.117 -0.070 0.000 1.125 111 I CA 1.411 62.725 61.300 0.023 0.000 1.392 111 I CB -0.393 37.656 38.000 0.081 0.000 1.065 111 I HN 0.142 nan 8.210 nan 0.000 0.424 112 A N -0.220 122.514 122.820 -0.143 0.000 1.897 112 A HA -0.161 4.158 4.320 -0.000 0.000 0.215 112 A C 1.990 179.512 177.584 -0.103 0.000 1.181 112 A CA 1.780 53.695 52.037 -0.204 0.000 0.620 112 A CB -0.759 18.094 19.000 -0.244 0.000 0.821 112 A HN 0.492 nan 8.150 nan 0.000 0.443 113 D N 0.373 120.732 120.400 -0.069 0.000 2.144 113 D HA -0.105 4.535 4.640 -0.000 0.000 0.200 113 D C 1.966 178.240 176.300 -0.043 0.000 0.978 113 D CA 1.021 54.988 54.000 -0.054 0.000 0.833 113 D CB -0.315 40.455 40.800 -0.049 0.000 0.961 113 D HN 0.442 nan 8.370 nan 0.000 0.470 114 L N 0.493 121.730 121.223 0.024 0.000 2.109 114 L HA -0.014 4.326 4.340 -0.000 0.000 0.207 114 L C 2.594 179.573 176.870 0.182 0.000 1.086 114 L CA 0.494 55.390 54.840 0.094 0.000 0.760 114 L CB -0.280 41.975 42.059 0.327 0.000 0.910 114 L HN -0.025 nan 8.230 nan 0.000 0.437 115 I N 0.408 121.090 120.570 0.187 0.000 2.264 115 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 115 I C 2.160 178.471 176.117 0.324 0.000 1.111 115 I CA 1.128 62.623 61.300 0.325 0.000 1.382 115 I CB -0.305 37.675 38.000 -0.033 0.000 1.060 115 I HN 0.392 nan 8.210 nan 0.000 0.418 116 N N 0.666 119.432 118.700 0.109 0.000 2.300 116 N HA -0.155 4.585 4.740 -0.000 0.000 0.179 116 N C 1.771 177.271 175.510 -0.017 0.000 1.016 116 N CA 0.901 53.988 53.050 0.062 0.000 0.876 116 N CB -0.105 38.381 38.487 -0.003 0.000 0.979 116 N HN 0.402 nan 8.380 nan 0.000 0.432 117 K N 0.279 120.581 120.400 -0.163 0.000 2.007 117 K HA -0.032 4.287 4.320 -0.000 0.000 0.206 117 K C 1.436 177.793 176.600 -0.405 0.000 1.047 117 K CA 1.073 57.134 56.287 -0.376 0.000 0.937 117 K CB -0.072 32.006 32.500 -0.703 0.000 0.718 117 K HN -0.043 nan 8.250 nan 0.000 0.438 118 F N -0.469 119.394 119.950 -0.146 0.000 2.367 118 F HA 0.052 4.579 4.527 -0.000 0.000 0.298 118 F C 1.565 177.098 175.800 -0.446 0.000 1.094 118 F CA 0.592 58.377 58.000 -0.358 0.000 1.409 118 F CB -0.041 38.609 39.000 -0.582 0.000 1.064 118 F HN -0.005 nan 8.300 nan 0.000 0.528 119 F N -1.348 118.749 119.950 0.245 0.000 2.653 119 F HA 0.452 4.979 4.527 -0.000 0.000 0.288 119 F C 2.067 177.941 175.800 0.123 0.000 1.121 119 F CA 0.532 58.658 58.000 0.210 0.000 1.384 119 F CB -0.177 39.002 39.000 0.297 0.000 1.115 119 F HN 0.026 nan 8.300 nan 0.000 0.599 120 G N -0.002 108.935 108.800 0.229 0.000 2.604 120 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.205 120 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.205 120 G C 0.258 175.231 174.900 0.122 0.000 1.186 120 G CA 0.072 45.250 45.100 0.129 0.000 0.753 120 G HN 0.719 nan 8.290 nan 0.000 0.526 121 S N -1.111 114.693 115.700 0.173 0.000 2.615 121 S HA 0.633 5.103 4.470 -0.000 0.000 0.269 121 S C 0.258 174.967 174.600 0.181 0.000 1.161 121 S CA 0.348 58.629 58.200 0.135 0.000 0.817 121 S CB 1.329 64.575 63.200 0.077 0.000 1.131 121 S HN 1.310 nan 8.310 nan 0.000 0.467 122 F N 1.788 121.729 119.950 -0.015 0.000 2.293 122 F HA 0.112 4.639 4.527 -0.000 0.000 0.300 122 F C 1.776 177.561 175.800 -0.025 0.000 1.086 122 F CA 1.688 59.661 58.000 -0.045 0.000 1.375 122 F CB -0.512 38.375 39.000 -0.188 0.000 1.045 122 F HN 0.747 nan 8.300 nan 0.000 0.516 123 E N 0.354 120.448 120.200 -0.177 0.000 2.047 123 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 123 E C 2.039 178.494 176.600 -0.241 0.000 0.987 123 E CA 1.391 57.618 56.400 -0.288 0.000 0.799 123 E CB -0.366 29.260 29.700 -0.124 0.000 0.752 123 E HN 0.141 nan 8.360 nan 0.000 0.449 124 K N 0.730 121.082 120.400 -0.080 0.000 2.097 124 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 124 K C 1.824 178.383 176.600 -0.069 0.000 1.049 124 K CA 1.188 57.465 56.287 -0.018 0.000 0.933 124 K CB -0.581 31.980 32.500 0.102 0.000 0.717 124 K HN 0.220 nan 8.250 nan 0.000 0.442 125 F N 1.076 120.871 119.950 -0.258 0.000 2.146 125 F HA -0.032 4.495 4.527 -0.000 0.000 0.298 125 F C 1.959 177.524 175.800 -0.392 0.000 1.096 125 F CA 1.730 59.404 58.000 -0.542 0.000 1.275 125 F CB -0.292 38.355 39.000 -0.588 0.000 1.008 125 F HN 0.021 nan 8.300 nan 0.000 0.480 126 K N 0.427 120.358 120.400 -0.780 0.000 2.103 126 K HA -0.246 4.074 4.320 -0.000 0.000 0.207 126 K C 2.262 178.613 176.600 -0.415 0.000 1.048 126 K CA 1.758 57.469 56.287 -0.960 0.000 0.930 126 K CB -0.330 31.389 32.500 -1.302 0.000 0.716 126 K HN 0.509 nan 8.250 nan 0.000 0.444 127 E N 0.692 120.703 120.200 -0.315 0.000 2.001 127 E HA -0.262 4.088 4.350 -0.000 0.000 0.195 127 E C 1.956 178.497 176.600 -0.098 0.000 1.002 127 E CA 1.524 57.838 56.400 -0.143 0.000 0.819 127 E CB -0.076 29.560 29.700 -0.107 0.000 0.769 127 E HN 0.325 nan 8.360 nan 0.000 0.454 128 E N -0.507 119.616 120.200 -0.128 0.000 2.114 128 E HA -0.244 4.106 4.350 -0.000 0.000 0.199 128 E C 1.957 178.493 176.600 -0.106 0.000 1.008 128 E CA 1.482 57.831 56.400 -0.085 0.000 0.810 128 E CB -0.286 29.395 29.700 -0.032 0.000 0.739 128 E HN 0.283 nan 8.360 nan 0.000 0.456 129 F N 0.528 120.264 119.950 -0.355 0.000 2.234 129 F HA -0.107 4.420 4.527 -0.000 0.000 0.299 129 F C 2.313 178.076 175.800 -0.062 0.000 1.087 129 F CA 1.484 59.337 58.000 -0.245 0.000 1.340 129 F CB -0.072 38.673 39.000 -0.425 0.000 1.031 129 F HN -0.034 nan 8.300 nan 0.000 0.500 130 S N -0.310 115.545 115.700 0.259 0.000 2.377 130 S HA -0.147 4.323 4.470 -0.000 0.000 0.223 130 S C 1.917 176.518 174.600 0.001 0.000 1.030 130 S CA 0.643 58.966 58.200 0.206 0.000 0.970 130 S CB -0.365 63.029 63.200 0.323 0.000 0.830 130 S HN 0.415 nan 8.310 nan 0.000 0.473 131 Q N 1.013 120.803 119.800 -0.018 0.000 2.077 131 Q HA -0.172 4.168 4.340 -0.000 0.000 0.206 131 Q C 2.498 178.442 176.000 -0.094 0.000 0.989 131 Q CA 1.642 57.417 55.803 -0.047 0.000 0.853 131 Q CB -0.460 28.254 28.738 -0.039 0.000 0.907 131 Q HN 0.565 nan 8.270 nan 0.000 0.418 132 A N 0.914 123.648 122.820 -0.144 0.000 1.851 132 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 132 A C 2.300 179.743 177.584 -0.234 0.000 1.195 132 A CA 2.239 54.156 52.037 -0.200 0.000 0.622 132 A CB -0.949 17.879 19.000 -0.286 0.000 0.831 132 A HN 0.460 nan 8.150 nan 0.000 0.444 133 A N -0.505 122.122 122.820 -0.321 0.000 1.933 133 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 133 A C 2.106 179.571 177.584 -0.197 0.000 1.175 133 A CA 1.858 53.711 52.037 -0.306 0.000 0.628 133 A CB -0.448 18.312 19.000 -0.399 0.000 0.814 133 A HN 0.575 nan 8.150 nan 0.000 0.444 134 K N -0.449 119.861 120.400 -0.150 0.000 2.097 134 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 134 K C 0.401 176.948 176.600 -0.088 0.000 1.050 134 K CA 1.462 57.687 56.287 -0.103 0.000 0.938 134 K CB -0.191 32.269 32.500 -0.067 0.000 0.718 134 K HN 0.427 nan 8.250 nan 0.000 0.442 135 N N 0.440 119.083 118.700 -0.094 0.000 2.327 135 N HA 0.047 4.787 4.740 -0.000 0.000 0.231 135 N C -1.132 174.322 175.510 -0.092 0.000 1.130 135 N CA -0.003 52.999 53.050 -0.080 0.000 0.845 135 N CB 0.746 39.193 38.487 -0.067 0.000 1.073 135 N HN -0.158 nan 8.380 nan 0.000 0.496 136 V N 1.243 121.090 119.914 -0.111 0.000 2.405 136 V HA 0.021 4.141 4.120 -0.000 0.000 0.264 136 V C 0.646 176.669 176.094 -0.118 0.000 1.048 136 V CA -0.556 61.672 62.300 -0.121 0.000 0.966 136 V CB 0.548 32.285 31.823 -0.144 0.000 1.015 136 V HN 0.321 nan 8.190 nan 0.000 0.477 137 E N 4.988 125.122 120.200 -0.111 0.000 2.292 137 E HA 0.424 4.773 4.350 -0.000 0.000 0.265 137 E C 0.841 177.351 176.600 -0.151 0.000 1.093 137 E CA 0.866 57.200 56.400 -0.111 0.000 0.922 137 E CB 0.104 29.748 29.700 -0.093 0.000 1.001 137 E HN 0.970 nan 8.360 nan 0.000 0.444 138 G N 2.131 110.835 108.800 -0.161 0.000 2.584 138 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.229 138 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.229 138 G C -0.026 174.680 174.900 -0.323 0.000 1.320 138 G CA -0.404 44.559 45.100 -0.229 0.000 0.891 138 G HN 1.092 nan 8.290 nan 0.000 0.573 139 V N -0.938 118.654 119.914 -0.536 0.000 2.953 139 V HA 0.933 5.053 4.120 -0.000 0.000 0.304 139 V C 1.135 176.790 176.094 -0.731 0.000 1.073 139 V CA 1.052 62.834 62.300 -0.862 0.000 1.064 139 V CB 0.860 31.614 31.823 -1.782 0.000 1.047 139 V HN 2.872 nan 8.190 nan 0.000 0.478 140 G N 1.365 109.805 108.800 -0.600 0.000 2.344 140 G HA2 0.384 4.344 3.960 -0.000 0.000 0.282 140 G HA3 0.384 4.344 3.960 -0.000 0.000 0.282 140 G C -2.177 172.701 174.900 -0.037 0.000 1.281 140 G CA -0.567 44.484 45.100 -0.081 0.000 0.877 140 G HN 0.921 nan 8.290 nan 0.000 0.494 141 W N -0.501 120.771 121.300 -0.046 0.000 2.975 141 W HA 0.798 5.458 4.660 -0.000 0.000 0.342 141 W C 0.003 176.397 176.519 -0.208 0.000 1.168 141 W CA -0.260 57.014 57.345 -0.119 0.000 1.141 141 W CB 2.363 31.767 29.460 -0.092 0.000 1.445 141 W HN 1.054 nan 8.180 nan 0.000 0.560 142 A N 2.653 125.455 122.820 -0.029 0.000 2.319 142 A HA 0.859 5.179 4.320 -0.000 0.000 0.310 142 A C -1.020 176.472 177.584 -0.154 0.000 1.152 142 A CA -0.688 51.156 52.037 -0.321 0.000 0.783 142 A CB 0.289 18.842 19.000 -0.746 0.000 1.184 142 A HN 0.675 nan 8.150 nan 0.000 0.474 143 I N 0.053 120.601 120.570 -0.036 0.000 2.828 143 I HA 0.828 4.997 4.170 -0.000 0.000 0.302 143 I C -1.356 174.971 176.117 0.349 0.000 1.101 143 I CA -1.285 60.151 61.300 0.226 0.000 1.031 143 I CB 2.031 40.134 38.000 0.170 0.000 1.231 143 I HN 0.468 nan 8.210 nan 0.000 0.427 144 L N 6.391 127.927 121.223 0.521 0.000 2.313 144 L HA 0.791 5.131 4.340 -0.000 0.000 0.283 144 L C -0.548 176.534 176.870 0.353 0.000 1.013 144 L CA -0.387 54.775 54.840 0.538 0.000 0.816 144 L CB 1.538 44.004 42.059 0.679 0.000 1.236 144 L HN 0.660 nan 8.230 nan 0.000 0.419 145 V N 2.448 122.533 119.914 0.286 0.000 3.102 145 V HA 0.576 4.696 4.120 -0.000 0.000 0.312 145 V C -1.381 174.827 176.094 0.189 0.000 1.135 145 V CA -0.942 61.484 62.300 0.210 0.000 1.022 145 V CB 1.614 33.521 31.823 0.140 0.000 1.056 145 V HN 0.730 nan 8.190 nan 0.000 0.436 146 Y N 1.402 121.745 120.300 0.071 0.000 2.335 146 Y HA 0.585 5.135 4.550 -0.000 0.000 0.339 146 Y C 0.230 176.133 175.900 0.004 0.000 0.987 146 Y CA -0.326 57.792 58.100 0.030 0.000 1.140 146 Y CB 1.364 39.849 38.460 0.042 0.000 1.173 146 Y HN 0.901 nan 8.280 nan 0.000 0.486 147 E N 8.847 128.771 120.200 -0.460 0.000 2.046 147 E HA 0.235 4.585 4.350 -0.000 0.000 0.279 147 E C -2.241 174.160 176.600 -0.332 0.000 0.989 147 E CA -2.404 53.828 56.400 -0.281 0.000 0.798 147 E CB 1.548 31.097 29.700 -0.252 0.000 1.086 147 E HN 0.528 nan 8.360 nan 0.000 0.399 148 P HA -0.163 nan 4.420 nan 0.000 0.216 148 P C 1.454 178.757 177.300 0.006 0.000 1.150 148 P CA 0.506 63.639 63.100 0.056 0.000 0.837 148 P CB 0.273 32.036 31.700 0.105 0.000 0.786 149 L N 0.197 121.402 121.223 -0.029 0.000 1.943 149 L HA -0.157 4.183 4.340 -0.000 0.000 0.215 149 L C 1.738 178.589 176.870 -0.030 0.000 1.074 149 L CA 2.110 56.937 54.840 -0.021 0.000 0.759 149 L CB -1.109 40.934 42.059 -0.027 0.000 0.888 149 L HN -0.124 nan 8.230 nan 0.000 0.433 150 E N 0.085 120.242 120.200 -0.072 0.000 2.463 150 E HA 0.046 4.396 4.350 -0.000 0.000 0.193 150 E C -0.422 176.119 176.600 -0.099 0.000 1.041 150 E CA 0.068 56.430 56.400 -0.065 0.000 0.879 150 E CB 0.016 29.675 29.700 -0.068 0.000 0.997 150 E HN 0.529 nan 8.360 nan 0.000 0.478 151 E N 1.569 121.667 120.200 -0.170 0.000 2.369 151 E HA -0.242 4.108 4.350 -0.000 0.000 0.165 151 E C -0.012 176.315 176.600 -0.456 0.000 1.622 151 E CA 0.455 56.689 56.400 -0.277 0.000 0.660 151 E CB -1.400 28.360 29.700 0.100 0.000 1.085 151 E HN 0.413 nan 8.360 nan 0.000 0.346 152 Q N -0.017 119.256 119.800 -0.878 0.000 2.565 152 Q HA 0.686 5.026 4.340 -0.000 0.000 0.294 152 Q C -0.889 174.473 176.000 -1.064 0.000 1.005 152 Q CA -1.146 53.927 55.803 -1.216 0.000 0.771 152 Q CB 1.323 29.321 28.738 -1.233 0.000 1.486 152 Q HN 0.209 nan 8.270 nan 0.000 0.422 153 L N 1.327 121.917 121.223 -1.055 0.000 2.350 153 L HA 0.575 4.915 4.340 -0.000 0.000 0.275 153 L C -0.555 176.179 176.870 -0.227 0.000 1.099 153 L CA -0.616 54.046 54.840 -0.297 0.000 0.808 153 L CB 0.829 42.967 42.059 0.132 0.000 1.149 153 L HN 0.499 nan 8.230 nan 0.000 0.442 154 L N 3.627 124.880 121.223 0.050 0.000 2.434 154 L HA 0.554 4.894 4.340 -0.000 0.000 0.260 154 L C -0.814 176.235 176.870 0.298 0.000 0.983 154 L CA -0.543 54.375 54.840 0.130 0.000 0.820 154 L CB 2.868 44.929 42.059 0.003 0.000 1.361 154 L HN 0.465 nan 8.230 nan 0.000 0.410 155 I N 2.862 123.630 120.570 0.330 0.000 2.412 155 I HA 0.526 4.695 4.170 -0.000 0.000 0.296 155 I C -0.703 175.482 176.117 0.112 0.000 0.987 155 I CA -0.475 60.986 61.300 0.270 0.000 1.180 155 I CB 1.736 39.887 38.000 0.251 0.000 1.340 155 I HN 0.319 nan 8.210 nan 0.000 0.455 156 L N 5.229 126.481 121.223 0.047 0.000 2.393 156 L HA 0.479 4.819 4.340 -0.000 0.000 0.260 156 L C -0.786 176.044 176.870 -0.067 0.000 1.002 156 L CA -0.829 54.008 54.840 -0.004 0.000 0.818 156 L CB 2.215 44.284 42.059 0.016 0.000 1.369 156 L HN 0.497 nan 8.230 nan 0.000 0.412 157 Q N 2.372 122.125 119.800 -0.078 0.000 2.271 157 Q HA 0.553 4.893 4.340 -0.000 0.000 0.258 157 Q C -1.158 174.786 176.000 -0.095 0.000 0.936 157 Q CA -0.667 55.078 55.803 -0.097 0.000 0.909 157 Q CB 2.520 31.201 28.738 -0.095 0.000 1.253 157 Q HN 0.295 nan 8.270 nan 0.000 0.440 158 I N 2.237 122.763 120.570 -0.074 0.000 2.433 158 I HA 0.323 4.493 4.170 -0.000 0.000 0.292 158 I C -0.000 176.105 176.117 -0.020 0.000 1.001 158 I CA -0.498 60.737 61.300 -0.109 0.000 1.119 158 I CB 1.719 39.620 38.000 -0.166 0.000 1.289 158 I HN 0.573 nan 8.210 nan 0.000 0.438 159 E N 5.819 125.988 120.200 -0.051 0.000 2.191 159 E HA 0.399 4.749 4.350 -0.000 0.000 0.278 159 E C -0.206 176.403 176.600 0.015 0.000 0.972 159 E CA -0.494 55.873 56.400 -0.054 0.000 0.804 159 E CB 1.632 31.279 29.700 -0.088 0.000 1.110 159 E HN 0.426 nan 8.360 nan 0.000 0.394 160 K N 0.668 121.055 120.400 -0.023 0.000 2.546 160 K HA -0.332 3.988 4.320 -0.000 0.000 0.155 160 K C 0.651 177.521 176.600 0.450 0.000 1.219 160 K CA 1.765 58.139 56.287 0.145 0.000 0.377 160 K CB -0.750 31.901 32.500 0.250 0.000 0.691 160 K HN 0.754 nan 8.250 nan 0.000 0.744 161 H N 0.141 119.437 119.070 0.378 0.000 3.457 161 H HA 0.116 4.672 4.556 -0.000 0.000 0.255 161 H C 0.903 176.240 175.328 0.016 0.000 1.082 161 H CA 0.325 56.434 56.048 0.102 0.000 1.189 161 H CB 0.332 29.911 29.762 -0.306 0.000 1.511 161 H HN 0.480 nan 8.280 nan 0.000 0.527 162 N N 0.740 119.541 118.700 0.168 0.000 2.197 162 N HA 0.089 4.828 4.740 -0.000 0.000 0.228 162 N C -0.216 175.325 175.510 0.052 0.000 1.212 162 N CA -0.032 53.116 53.050 0.162 0.000 0.883 162 N CB 0.589 39.181 38.487 0.175 0.000 1.107 162 N HN 0.195 nan 8.380 nan 0.000 0.519 166 A N 1.281 124.183 122.820 0.137 0.000 2.252 166 A HA 0.663 4.983 4.320 -0.000 0.000 0.309 166 A C 0.499 178.111 177.584 0.047 0.000 1.285 166 A CA 0.095 52.170 52.037 0.064 0.000 0.900 166 A CB 0.109 19.133 19.000 0.040 0.000 1.157 166 A HN 0.779 nan 8.150 nan 0.000 0.536 167 A N 3.286 126.127 122.820 0.034 0.000 2.584 167 A HA 0.332 4.652 4.320 -0.000 0.000 0.239 167 A C 0.840 178.432 177.584 0.012 0.000 1.043 167 A CA 0.961 53.009 52.037 0.019 0.000 0.756 167 A CB -0.261 18.749 19.000 0.017 0.000 0.963 167 A HN 1.108 nan 8.150 nan 0.000 0.511 168 D N -1.135 119.268 120.400 0.005 0.000 2.758 168 D HA -0.225 4.415 4.640 -0.000 0.000 0.191 168 D C 0.559 176.873 176.300 0.022 0.000 1.036 168 D CA 2.027 56.034 54.000 0.012 0.000 1.030 168 D CB -1.867 38.945 40.800 0.019 0.000 1.109 168 D HN 1.305 nan 8.370 nan 0.000 0.430 169 A N 0.630 123.463 122.820 0.022 0.000 2.477 169 A HA 0.289 4.609 4.320 -0.000 0.000 0.246 169 A C 0.619 178.232 177.584 0.047 0.000 1.078 169 A CA 0.206 52.268 52.037 0.042 0.000 0.770 169 A CB 0.447 19.471 19.000 0.039 0.000 1.011 169 A HN 0.005 nan 8.150 nan 0.000 0.494 170 Q N 1.547 121.405 119.800 0.096 0.000 2.296 170 Q HA 0.346 4.686 4.340 -0.000 0.000 0.257 170 Q C -0.432 175.631 176.000 0.104 0.000 0.942 170 Q CA -0.328 55.527 55.803 0.086 0.000 0.939 170 Q CB 1.361 30.163 28.738 0.108 0.000 1.198 170 Q HN 0.456 nan 8.270 nan 0.000 0.429 171 V N 5.038 124.987 119.914 0.058 0.000 2.488 171 V HA 0.089 4.209 4.120 -0.000 0.000 0.277 171 V C 1.367 177.522 176.094 0.102 0.000 1.046 171 V CA 0.185 62.533 62.300 0.080 0.000 0.986 171 V CB 0.463 32.292 31.823 0.009 0.000 0.989 171 V HN 0.710 nan 8.190 nan 0.000 0.475 172 L N 4.502 125.822 121.223 0.161 0.000 2.445 172 L HA 0.412 4.752 4.340 -0.000 0.000 0.207 172 L C 0.099 177.063 176.870 0.157 0.000 1.053 172 L CA 0.448 55.383 54.840 0.158 0.000 0.841 172 L CB 0.214 42.398 42.059 0.208 0.000 1.074 172 L HN 0.454 nan 8.230 nan 0.000 0.479 173 L N 0.387 121.747 121.223 0.227 0.000 2.464 173 L HA 0.829 5.169 4.340 -0.000 0.000 0.266 173 L C -1.296 175.796 176.870 0.370 0.000 0.965 173 L CA -0.580 54.407 54.840 0.245 0.000 0.833 173 L CB 1.817 44.006 42.059 0.217 0.000 1.296 173 L HN -0.030 nan 8.230 nan 0.000 0.405 174 A N 4.501 127.555 122.820 0.391 0.000 2.398 174 A HA 0.754 5.074 4.320 -0.000 0.000 0.301 174 A C -2.030 175.863 177.584 0.515 0.000 1.041 174 A CA -0.451 51.857 52.037 0.452 0.000 0.711 174 A CB 1.455 20.634 19.000 0.299 0.000 1.240 174 A HN 0.761 nan 8.150 nan 0.000 0.420 175 L N 2.072 123.436 121.223 0.235 0.000 2.298 175 L HA 0.576 4.916 4.340 -0.000 0.000 0.284 175 L C -0.767 175.814 176.870 -0.481 0.000 1.013 175 L CA -0.281 54.353 54.840 -0.342 0.000 0.824 175 L CB 1.378 42.900 42.059 -0.895 0.000 1.221 175 L HN 0.667 nan 8.230 nan 0.000 0.418 176 D N 3.463 123.195 120.400 -1.113 0.000 2.365 176 D HA 0.202 4.842 4.640 -0.000 0.000 0.237 176 D C 0.626 176.457 176.300 -0.780 0.000 1.190 176 D CA -0.096 52.839 54.000 -1.776 0.000 0.867 176 D CB 1.011 40.182 40.800 -2.715 0.000 1.050 176 D HN 0.387 nan 8.370 nan 0.000 0.491 177 V N 1.567 121.169 119.914 -0.520 0.000 3.170 177 V HA 0.386 4.506 4.120 -0.000 0.000 0.354 177 V C 0.181 176.244 176.094 -0.051 0.000 1.350 177 V CA -1.054 61.166 62.300 -0.133 0.000 1.244 177 V CB -1.327 30.416 31.823 -0.133 0.000 1.222 177 V HN 0.308 nan 8.190 nan 0.000 0.478 178 W N 1.611 122.605 121.300 -0.509 0.000 2.216 178 W HA 0.336 4.995 4.660 -0.000 0.000 0.326 178 W C 1.566 177.720 176.519 -0.609 0.000 1.319 178 W CA -0.002 57.029 57.345 -0.525 0.000 1.213 178 W CB 0.511 29.512 29.460 -0.764 0.000 1.171 178 W HN 0.297 nan 8.180 nan 0.000 0.557 179 E N 0.855 120.839 120.200 -0.360 0.000 2.169 179 E HA -0.335 4.014 4.350 -0.000 0.000 0.202 179 E C 1.818 178.012 176.600 -0.677 0.000 1.016 179 E CA 1.847 57.825 56.400 -0.704 0.000 0.817 179 E CB -0.304 29.133 29.700 -0.438 0.000 0.736 179 E HN 0.603 nan 8.360 nan 0.000 0.462 180 H N -0.953 117.939 119.070 -0.297 0.000 2.563 180 H HA 0.274 4.830 4.556 -0.000 0.000 0.272 180 H C 1.484 176.776 175.328 -0.060 0.000 1.005 180 H CA 0.748 56.669 56.048 -0.213 0.000 1.171 180 H CB 0.099 29.622 29.762 -0.398 0.000 1.351 180 H HN 0.118 nan 8.280 nan 0.000 0.602 181 A N 0.310 122.955 122.820 -0.293 0.000 2.132 181 A HA 0.163 4.483 4.320 -0.000 0.000 0.213 181 A C 0.731 178.367 177.584 0.087 0.000 1.154 181 A CA 0.531 52.652 52.037 0.141 0.000 0.753 181 A CB -0.251 18.741 19.000 -0.015 0.000 0.826 181 A HN 0.648 nan 8.150 nan 0.000 0.469 182 Y N -7.957 112.248 120.300 -0.157 0.000 2.860 182 Y HA 0.467 5.017 4.550 -0.000 0.000 0.230 182 Y C 1.189 177.197 175.900 0.181 0.000 2.375 182 Y CA -0.543 57.495 58.100 -0.102 0.000 0.933 182 Y CB 0.098 38.190 38.460 -0.614 0.000 2.094 182 Y HN 0.010 nan 8.280 nan 0.000 0.400 183 Y N -0.052 120.328 120.300 0.133 0.000 2.702 183 Y HA -0.461 4.089 4.550 -0.000 0.000 0.483 183 Y C 1.943 177.918 175.900 0.125 0.000 1.047 183 Y CA 2.721 60.865 58.100 0.073 0.000 3.051 183 Y CB -1.762 36.592 38.460 -0.177 0.000 0.991 183 Y HN 0.562 nan 8.280 nan 0.000 0.583 184 L N 0.889 122.292 121.223 0.300 0.000 2.357 184 L HA -0.232 4.107 4.340 -0.000 0.000 0.220 184 L C 2.197 179.161 176.870 0.157 0.000 1.123 184 L CA 2.818 57.791 54.840 0.221 0.000 0.782 184 L CB -0.587 41.602 42.059 0.217 0.000 0.910 184 L HN 0.707 nan 8.230 nan 0.000 0.442 185 Q N -3.633 116.283 119.800 0.194 0.000 2.527 185 Q HA -0.017 4.323 4.340 -0.000 0.000 0.252 185 Q C 1.068 177.050 176.000 -0.029 0.000 0.827 185 Q CA 0.067 55.928 55.803 0.098 0.000 0.979 185 Q CB 0.105 28.951 28.738 0.180 0.000 1.248 185 Q HN 0.435 nan 8.270 nan 0.000 0.578 186 Y N 1.310 121.677 120.300 0.112 0.000 2.458 186 Y HA 0.333 4.883 4.550 -0.000 0.000 0.256 186 Y C 0.552 176.438 175.900 -0.023 0.000 1.159 186 Y CA -0.081 58.073 58.100 0.090 0.000 1.261 186 Y CB 0.539 39.093 38.460 0.156 0.000 1.119 186 Y HN 0.064 nan 8.280 nan 0.000 0.524 187 K N 0.148 120.489 120.400 -0.099 0.000 1.692 187 K HA -0.355 3.964 4.320 -0.000 0.000 0.132 187 K C 0.934 177.212 176.600 -0.536 0.000 1.028 187 K CA 1.937 57.801 56.287 -0.706 0.000 0.304 187 K CB -1.328 30.921 32.500 -0.418 0.000 0.686 187 K HN 0.434 nan 8.250 nan 0.000 0.815 188 N N 1.745 120.316 118.700 -0.215 0.000 2.356 188 N HA -0.037 4.703 4.740 -0.000 0.000 0.178 188 N C -0.437 175.162 175.510 0.147 0.000 1.075 188 N CA 0.506 53.629 53.050 0.122 0.000 0.889 188 N CB 0.027 38.583 38.487 0.116 0.000 0.999 188 N HN 0.273 nan 8.380 nan 0.000 0.464 189 D N 2.223 122.686 120.400 0.105 0.000 2.479 189 D HA -0.029 4.611 4.640 -0.000 0.000 0.253 189 D C 1.233 177.527 176.300 -0.010 0.000 1.278 189 D CA 0.120 54.172 54.000 0.086 0.000 1.145 189 D CB 0.586 41.472 40.800 0.145 0.000 1.118 189 D HN 0.361 nan 8.370 nan 0.000 0.513 190 R N 1.625 122.066 120.500 -0.098 0.000 2.096 190 R HA -0.109 4.230 4.340 -0.000 0.000 0.235 190 R C 2.007 178.221 176.300 -0.144 0.000 1.127 190 R CA 1.438 57.361 56.100 -0.295 0.000 0.968 190 R CB -0.142 30.049 30.300 -0.181 0.000 0.861 190 R HN 0.398 nan 8.270 nan 0.000 0.440 191 G N -0.096 108.674 108.800 -0.049 0.000 2.552 191 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.216 191 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.216 191 G C 1.400 176.310 174.900 0.018 0.000 1.240 191 G CA 1.005 46.099 45.100 -0.009 0.000 0.796 191 G HN 0.385 nan 8.290 nan 0.000 0.568 192 S N 0.241 115.994 115.700 0.089 0.000 2.381 192 S HA -0.289 4.181 4.470 -0.000 0.000 0.230 192 S C 1.978 176.654 174.600 0.127 0.000 1.052 192 S CA 1.908 60.215 58.200 0.178 0.000 1.068 192 S CB -0.627 62.749 63.200 0.294 0.000 0.918 192 S HN 0.565 nan 8.310 nan 0.000 0.448 193 Y N 2.449 122.598 120.300 -0.253 0.000 2.097 193 Y HA -0.192 4.358 4.550 -0.000 0.000 0.282 193 Y C 2.233 177.939 175.900 -0.324 0.000 1.152 193 Y CA 1.328 58.953 58.100 -0.793 0.000 1.136 193 Y CB -0.889 36.914 38.460 -1.095 0.000 0.975 193 Y HN 0.045 nan 8.280 nan 0.000 0.498 194 V N 1.294 120.856 119.914 -0.586 0.000 2.343 194 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 194 V C 2.101 178.083 176.094 -0.187 0.000 1.051 194 V CA 2.319 64.284 62.300 -0.559 0.000 1.036 194 V CB -0.667 30.975 31.823 -0.303 0.000 0.654 194 V HN 0.492 nan 8.190 nan 0.000 0.451 195 D N 0.106 120.528 120.400 0.037 0.000 2.123 195 D HA -0.121 4.519 4.640 -0.000 0.000 0.200 195 D C 1.805 178.264 176.300 0.265 0.000 0.976 195 D CA 1.196 55.367 54.000 0.285 0.000 0.831 195 D CB -0.397 40.538 40.800 0.225 0.000 0.974 195 D HN 0.400 nan 8.370 nan 0.000 0.469 196 N N -0.063 118.746 118.700 0.182 0.000 2.512 196 N HA -0.077 4.663 4.740 -0.000 0.000 0.183 196 N C 1.215 176.784 175.510 0.099 0.000 1.073 196 N CA 0.205 53.413 53.050 0.264 0.000 0.911 196 N CB -0.187 38.589 38.487 0.482 0.000 0.964 196 N HN 0.336 nan 8.380 nan 0.000 0.447 197 W N -0.113 121.024 121.300 -0.271 0.000 2.441 197 W HA -0.012 4.648 4.660 -0.000 0.000 0.302 197 W C 1.081 177.405 176.519 -0.325 0.000 1.191 197 W CA 0.614 57.707 57.345 -0.419 0.000 1.327 197 W CB -0.685 28.343 29.460 -0.719 0.000 1.128 197 W HN 0.075 nan 8.180 nan 0.000 0.522 198 W N 1.389 122.563 121.300 -0.210 0.000 2.336 198 W HA -0.263 4.396 4.660 -0.000 0.000 0.277 198 W C 1.586 177.879 176.519 -0.377 0.000 1.211 198 W CA 1.049 58.192 57.345 -0.337 0.000 1.187 198 W CB -0.784 28.681 29.460 0.008 0.000 1.132 198 W HN -0.112 nan 8.180 nan 0.000 0.562 199 N N -0.165 118.404 118.700 -0.218 0.000 2.434 199 N HA 0.002 4.742 4.740 -0.000 0.000 0.196 199 N C 0.875 176.029 175.510 -0.594 0.000 1.183 199 N CA 0.701 53.530 53.050 -0.368 0.000 0.849 199 N CB 0.413 38.612 38.487 -0.480 0.000 0.992 199 N HN 0.144 nan 8.380 nan 0.000 0.460 200 V N -0.596 118.933 119.914 -0.642 0.000 3.426 200 V HA 0.087 4.206 4.120 -0.000 0.000 0.279 200 V C 0.635 176.341 176.094 -0.648 0.000 1.544 200 V CA -0.006 61.938 62.300 -0.594 0.000 1.017 200 V CB 1.043 32.547 31.823 -0.530 0.000 0.821 200 V HN -0.134 nan 8.190 nan 0.000 0.432 201 V N 2.774 122.165 119.914 -0.871 0.000 2.539 201 V HA -0.083 4.037 4.120 -0.000 0.000 0.300 201 V C 0.743 176.393 176.094 -0.739 0.000 1.019 201 V CA 0.752 62.449 62.300 -1.004 0.000 1.160 201 V CB -0.148 30.867 31.823 -1.347 0.000 0.901 201 V HN 0.630 nan 8.190 nan 0.000 0.481 202 N N 4.217 122.563 118.700 -0.590 0.000 2.663 202 N HA 0.115 4.855 4.740 -0.000 0.000 0.250 202 N C 0.463 175.796 175.510 -0.295 0.000 1.129 202 N CA -0.545 52.297 53.050 -0.347 0.000 0.995 202 N CB 0.188 38.523 38.487 -0.252 0.000 1.324 202 N HN 0.763 nan 8.380 nan 0.000 0.512 203 W N 1.278 122.502 121.300 -0.128 0.000 2.747 203 W HA -0.057 4.603 4.660 -0.000 0.000 0.244 203 W C 1.854 178.326 176.519 -0.079 0.000 1.270 203 W CA -0.331 56.952 57.345 -0.104 0.000 1.333 203 W CB 0.210 29.584 29.460 -0.143 0.000 1.139 203 W HN 0.550 nan 8.180 nan 0.000 0.662 204 D N -0.016 120.440 120.400 0.092 0.000 2.240 204 D HA -0.145 4.495 4.640 -0.000 0.000 0.206 204 D C 1.413 177.735 176.300 0.037 0.000 0.963 204 D CA 1.163 55.197 54.000 0.057 0.000 0.863 204 D CB 0.048 40.862 40.800 0.023 0.000 0.973 204 D HN 0.116 nan 8.370 nan 0.000 0.501 205 D N -0.263 120.140 120.400 0.006 0.000 2.117 205 D HA -0.123 4.517 4.640 -0.000 0.000 0.198 205 D C 2.203 178.517 176.300 0.023 0.000 0.982 205 D CA 0.934 54.936 54.000 0.003 0.000 0.828 205 D CB 0.170 40.956 40.800 -0.024 0.000 0.967 205 D HN -0.031 nan 8.370 nan 0.000 0.464 206 V N 0.375 120.302 119.914 0.022 0.000 2.287 206 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 206 V C 2.410 178.572 176.094 0.114 0.000 1.053 206 V CA 2.111 64.458 62.300 0.078 0.000 1.027 206 V CB -0.770 31.128 31.823 0.125 0.000 0.646 206 V HN 0.256 nan 8.190 nan 0.000 0.447 207 E N 0.656 120.929 120.200 0.121 0.000 2.058 207 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 207 E C 2.318 178.945 176.600 0.045 0.000 0.997 207 E CA 1.659 58.109 56.400 0.083 0.000 0.801 207 E CB -0.266 29.474 29.700 0.067 0.000 0.746 207 E HN 0.500 nan 8.360 nan 0.000 0.450 208 R N -0.312 120.210 120.500 0.037 0.000 2.120 208 R HA -0.035 4.305 4.340 -0.000 0.000 0.234 208 R C 2.596 178.906 176.300 0.016 0.000 1.123 208 R CA 1.541 57.653 56.100 0.020 0.000 0.975 208 R CB -0.199 30.113 30.300 0.020 0.000 0.866 208 R HN 0.142 nan 8.270 nan 0.000 0.446 209 R N 0.212 120.729 120.500 0.030 0.000 2.073 209 R HA -0.084 4.256 4.340 -0.000 0.000 0.229 209 R C 2.295 178.603 176.300 0.013 0.000 1.120 209 R CA 0.929 57.046 56.100 0.028 0.000 0.967 209 R CB -0.426 29.904 30.300 0.049 0.000 0.862 209 R HN 0.104 nan 8.270 nan 0.000 0.436 210 L N 1.368 122.608 121.223 0.028 0.000 2.017 210 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 210 L C 2.391 179.198 176.870 -0.105 0.000 1.073 210 L CA 1.884 56.717 54.840 -0.012 0.000 0.745 210 L CB -0.589 41.500 42.059 0.051 0.000 0.894 210 L HN 0.046 nan 8.230 nan 0.000 0.432 211 Q N 0.261 120.027 119.800 -0.057 0.000 2.061 211 Q HA -0.258 4.082 4.340 -0.000 0.000 0.204 211 Q C 2.208 178.155 176.000 -0.088 0.000 0.984 211 Q CA 2.233 57.994 55.803 -0.070 0.000 0.846 211 Q CB -0.242 28.476 28.738 -0.033 0.000 0.902 211 Q HN 0.554 nan 8.270 nan 0.000 0.421 212 K N -0.487 119.877 120.400 -0.060 0.000 2.152 212 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 212 K C 1.995 178.545 176.600 -0.083 0.000 1.048 212 K CA 1.190 57.447 56.287 -0.051 0.000 0.933 212 K CB -0.277 32.209 32.500 -0.023 0.000 0.721 212 K HN 0.304 nan 8.250 nan 0.000 0.447 213 A N 1.132 123.872 122.820 -0.135 0.000 1.897 213 A HA -0.077 4.243 4.320 -0.000 0.000 0.215 213 A C 2.051 179.412 177.584 -0.372 0.000 1.181 213 A CA 1.054 52.965 52.037 -0.209 0.000 0.620 213 A CB -0.512 18.340 19.000 -0.246 0.000 0.821 213 A HN 0.158 nan 8.150 nan 0.000 0.443 214 L N 0.039 120.996 121.223 -0.444 0.000 2.275 214 L HA -0.135 4.205 4.340 -0.000 0.000 0.215 214 L C 1.448 178.229 176.870 -0.147 0.000 1.119 214 L CA 0.665 55.288 54.840 -0.362 0.000 0.790 214 L CB -0.437 41.472 42.059 -0.250 0.000 0.919 214 L HN 0.340 nan 8.230 nan 0.000 0.443 215 N N 0.214 118.849 118.700 -0.108 0.000 2.467 215 N HA 0.020 4.760 4.740 -0.000 0.000 0.184 215 N C 1.348 176.841 175.510 -0.028 0.000 1.106 215 N CA 0.968 53.987 53.050 -0.051 0.000 0.892 215 N CB 0.479 38.943 38.487 -0.038 0.000 0.969 215 N HN 0.342 nan 8.380 nan 0.000 0.454 216 G N 0.607 109.388 108.800 -0.032 0.000 2.137 216 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.237 216 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.237 216 G C -0.215 174.687 174.900 0.003 0.000 1.002 216 G CA -0.139 44.963 45.100 0.004 0.000 0.702 216 G HN 0.387 nan 8.290 nan 0.000 0.515 217 Q N -0.871 118.922 119.800 -0.012 0.000 2.257 217 Q HA 0.682 5.022 4.340 -0.000 0.000 0.262 217 Q C 0.606 176.606 176.000 0.001 0.000 0.997 217 Q CA -1.031 54.769 55.803 -0.004 0.000 0.873 217 Q CB 1.817 30.549 28.738 -0.010 0.000 1.312 217 Q HN 0.383 nan 8.270 nan 0.000 0.450 218 I N 1.512 122.086 120.570 0.008 0.000 2.556 218 I HA 0.018 4.188 4.170 -0.000 0.000 0.284 218 I C 0.523 176.644 176.117 0.007 0.000 1.114 218 I CA 0.034 61.341 61.300 0.011 0.000 1.418 218 I CB 0.860 38.866 38.000 0.011 0.000 1.394 218 I HN 0.724 nan 8.210 nan 0.000 0.552 219 A N 8.106 130.933 122.820 0.010 0.000 2.810 219 A HA 0.438 4.758 4.320 -0.000 0.000 0.247 219 A C 0.240 177.831 177.584 0.011 0.000 1.576 219 A CA 0.205 52.248 52.037 0.011 0.000 1.294 219 A CB -0.608 18.406 19.000 0.023 0.000 0.976 219 A HN 0.681 nan 8.150 nan 0.000 0.631 220 L N -1.494 119.735 121.223 0.010 0.000 2.192 220 L HA 0.445 4.785 4.340 -0.000 0.000 0.250 220 L C 0.483 177.366 176.870 0.021 0.000 1.114 220 L CA -1.450 53.398 54.840 0.014 0.000 1.065 220 L CB 0.460 42.524 42.059 0.008 0.000 1.609 220 L HN 0.275 nan 8.230 nan 0.000 0.495 221 K N 0.000 120.417 120.400 0.028 0.000 2.780 221 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 221 K CA 0.000 56.306 56.287 0.032 0.000 0.838 221 K CB 0.000 32.518 32.500 0.030 0.000 1.064 221 K HN 0.000 nan 8.250 nan 0.000 0.543