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 2dzn_1_A DATA FIRST_RESID 3 DATA SEQUENCE NYPLHQACME NEFFKVQELL HSKPSLLLQK DQDGRIPLHW SVSFQAHEIT DATA SEQUENCE SFLLSKMENV NLDDYPDDSG WTPFHIACSV GNLEVVKSLY DRPLKPDLNK DATA SEQUENCE ITNQGVTCLH LAVGKKWFEV SQFLIENGAS VRIKDKFNQI PLHRAASVGS DATA SEQUENCE LKLIELLCGL GKSAVNWQDK QGWTPLFHAL AEGHGDAAVL LVEKYGAEYD DATA SEQUENCE LVDNKGAKAE DVALNEQVKK FFLNNV 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.137 175.510 -0.622 0.000 1.280 3 N CA 0.000 52.845 53.050 -0.342 0.000 0.885 3 N CB 0.000 38.308 38.487 -0.298 0.000 1.341 4 Y N 1.772 122.057 120.300 -0.026 0.000 2.511 4 Y HA 0.362 4.860 4.550 -0.085 0.000 0.356 4 Y C -1.943 173.996 175.900 0.065 0.000 1.002 4 Y CA -1.384 56.717 58.100 0.003 0.000 1.127 4 Y CB 1.270 39.641 38.460 -0.149 0.000 1.137 4 Y HN 0.119 nan 8.280 nan 0.000 0.652 5 P HA -0.278 nan 4.420 nan 0.000 0.215 5 P C 1.795 179.167 177.300 0.119 0.000 1.163 5 P CA 1.326 64.477 63.100 0.084 0.000 0.894 5 P CB 0.612 32.340 31.700 0.047 0.000 0.791 6 L N -0.239 121.090 121.223 0.176 0.000 1.989 6 L HA -0.179 4.117 4.340 -0.073 0.000 0.211 6 L C 2.576 179.519 176.870 0.123 0.000 1.071 6 L CA 2.041 56.959 54.840 0.129 0.000 0.749 6 L CB -1.915 40.214 42.059 0.116 0.000 0.890 6 L HN -0.043 nan 8.230 nan 0.000 0.431 7 H N -1.069 118.075 119.070 0.124 0.000 2.319 7 H HA -0.212 4.296 4.556 -0.080 0.000 0.297 7 H C 2.255 177.530 175.328 -0.088 0.000 1.097 7 H CA 1.930 58.036 56.048 0.095 0.000 1.285 7 H CB -0.300 29.527 29.762 0.109 0.000 1.368 7 H HN 0.424 nan 8.280 nan 0.000 0.495 8 Q N 0.419 120.238 119.800 0.032 0.000 2.096 8 Q HA -0.115 4.181 4.340 -0.073 0.000 0.204 8 Q C 2.403 178.346 176.000 -0.095 0.000 0.982 8 Q CA 1.650 57.389 55.803 -0.108 0.000 0.850 8 Q CB -0.444 28.257 28.738 -0.062 0.000 0.901 8 Q HN 0.507 nan 8.270 nan 0.000 0.422 9 A N -0.917 121.890 122.820 -0.022 0.000 1.972 9 A HA -0.199 4.077 4.320 -0.073 0.000 0.219 9 A C 2.340 179.923 177.584 -0.002 0.000 1.169 9 A CA 1.514 53.543 52.037 -0.013 0.000 0.635 9 A CB -0.967 18.039 19.000 0.010 0.000 0.810 9 A HN 0.603 nan 8.150 nan 0.000 0.446 10 C N -1.204 118.112 119.300 0.027 0.000 2.457 10 C HA -0.007 4.409 4.460 -0.073 0.000 0.278 10 C C 2.836 177.861 174.990 0.059 0.000 1.309 10 C CA 1.169 60.245 59.018 0.096 0.000 1.735 10 C CB -1.175 26.677 27.740 0.186 0.000 1.992 10 C HN 0.653 nan 8.230 nan 0.000 0.493 11 M N 0.494 120.031 119.600 -0.105 0.000 2.175 11 M HA -0.135 4.301 4.480 -0.073 0.000 0.264 11 M C 1.735 177.663 176.300 -0.619 0.000 1.063 11 M CA 1.670 56.681 55.300 -0.482 0.000 1.119 11 M CB -0.459 31.720 32.600 -0.702 0.000 1.377 11 M HN 0.466 nan 8.290 nan 0.000 0.415 12 E N -0.187 119.824 120.200 -0.315 0.000 2.479 12 E HA 0.000 4.306 4.350 -0.073 0.000 0.193 12 E C -0.016 176.534 176.600 -0.083 0.000 1.049 12 E CA -0.172 56.099 56.400 -0.216 0.000 0.870 12 E CB -0.137 29.470 29.700 -0.155 0.000 0.944 12 E HN 0.423 nan 8.360 nan 0.000 0.492 13 N N 2.384 121.069 118.700 -0.025 0.000 2.727 13 N HA -0.157 4.539 4.740 -0.073 0.000 0.251 13 N C -1.232 174.322 175.510 0.074 0.000 1.040 13 N CA 0.429 53.514 53.050 0.059 0.000 0.712 13 N CB -0.692 37.837 38.487 0.070 0.000 0.912 13 N HN 0.088 nan 8.380 nan 0.000 0.545 14 E N 1.002 121.242 120.200 0.066 0.000 2.282 14 E HA 0.072 4.378 4.350 -0.073 0.000 0.247 14 E C 0.847 177.518 176.600 0.117 0.000 1.113 14 E CA -0.514 55.933 56.400 0.079 0.000 1.095 14 E CB -0.374 29.344 29.700 0.030 0.000 1.328 14 E HN 0.438 nan 8.360 nan 0.000 0.463 15 F N 1.576 121.524 119.950 -0.003 0.000 2.027 15 F HA -0.315 4.165 4.527 -0.078 0.000 0.297 15 F C 1.754 177.501 175.800 -0.089 0.000 1.129 15 F CA 1.586 59.543 58.000 -0.072 0.000 1.195 15 F CB -0.300 38.654 39.000 -0.076 0.000 0.960 15 F HN 0.349 nan 8.300 nan 0.000 0.485 16 F N 1.206 121.063 119.950 -0.154 0.000 2.147 16 F HA -0.270 4.211 4.527 -0.076 0.000 0.301 16 F C 2.399 178.042 175.800 -0.262 0.000 1.084 16 F CA 1.971 59.822 58.000 -0.249 0.000 1.268 16 F CB -0.546 38.412 39.000 -0.070 0.000 1.009 16 F HN -0.111 nan 8.300 nan 0.000 0.486 17 K N 0.224 120.691 120.400 0.113 0.000 2.057 17 K HA -0.084 4.192 4.320 -0.073 0.000 0.207 17 K C 2.229 178.789 176.600 -0.067 0.000 1.049 17 K CA 1.280 57.599 56.287 0.052 0.000 0.931 17 K CB -0.842 31.680 32.500 0.037 0.000 0.714 17 K HN 0.230 nan 8.250 nan 0.000 0.440 18 V N 0.911 120.720 119.914 -0.175 0.000 2.343 18 V HA -0.257 3.819 4.120 -0.073 0.000 0.247 18 V C 2.566 178.495 176.094 -0.274 0.000 1.051 18 V CA 1.795 63.978 62.300 -0.194 0.000 1.036 18 V CB -0.355 31.340 31.823 -0.214 0.000 0.654 18 V HN 0.386 nan 8.190 nan 0.000 0.451 19 Q N -0.139 119.304 119.800 -0.595 0.000 2.030 19 Q HA -0.275 4.021 4.340 -0.073 0.000 0.204 19 Q C 2.340 178.224 176.000 -0.193 0.000 0.986 19 Q CA 2.464 57.936 55.803 -0.551 0.000 0.843 19 Q CB -0.268 27.954 28.738 -0.860 0.000 0.904 19 Q HN 0.752 nan 8.270 nan 0.000 0.420 20 E N -0.169 119.936 120.200 -0.158 0.000 2.038 20 E HA -0.240 4.066 4.350 -0.073 0.000 0.195 20 E C 1.919 178.553 176.600 0.056 0.000 1.000 20 E CA 1.427 57.833 56.400 0.010 0.000 0.803 20 E CB -0.199 29.549 29.700 0.080 0.000 0.750 20 E HN 0.399 nan 8.360 nan 0.000 0.448 21 L N 0.511 121.752 121.223 0.030 0.000 2.046 21 L HA -0.185 4.111 4.340 -0.073 0.000 0.208 21 L C 2.735 179.646 176.870 0.068 0.000 1.077 21 L CA 0.840 55.708 54.840 0.047 0.000 0.747 21 L CB -0.365 41.721 42.059 0.045 0.000 0.896 21 L HN 0.258 nan 8.230 nan 0.000 0.432 22 L N -1.152 120.120 121.223 0.083 0.000 2.093 22 L HA -0.254 4.042 4.340 -0.073 0.000 0.208 22 L C 2.664 179.620 176.870 0.144 0.000 1.085 22 L CA 1.172 56.081 54.840 0.114 0.000 0.755 22 L CB -0.661 41.496 42.059 0.164 0.000 0.904 22 L HN 0.387 nan 8.230 nan 0.000 0.435 23 H N -0.621 118.464 119.070 0.024 0.000 2.352 23 H HA -0.163 4.349 4.556 -0.074 0.000 0.299 23 H C 2.333 177.669 175.328 0.013 0.000 1.097 23 H CA 1.552 57.608 56.048 0.014 0.000 1.311 23 H CB 0.458 30.216 29.762 -0.007 0.000 1.377 23 H HN 0.285 nan 8.280 nan 0.000 0.504 24 S N -0.123 115.578 115.700 0.002 0.000 2.371 24 S HA -0.073 4.353 4.470 -0.073 0.000 0.224 24 S C 1.076 175.658 174.600 -0.030 0.000 1.029 24 S CA 0.822 58.978 58.200 -0.072 0.000 0.978 24 S CB 0.134 63.318 63.200 -0.027 0.000 0.833 24 S HN 0.263 nan 8.310 nan 0.000 0.466 25 K N 0.999 121.409 120.400 0.017 0.000 2.752 25 K HA 0.314 4.590 4.320 -0.073 0.000 0.199 25 K C -2.717 173.911 176.600 0.047 0.000 1.069 25 K CA -1.920 54.383 56.287 0.027 0.000 1.033 25 K CB 1.278 33.798 32.500 0.033 0.000 1.229 25 K HN -0.140 nan 8.250 nan 0.000 0.572 26 P HA -0.209 nan 4.420 nan 0.000 0.218 26 P C 0.714 178.042 177.300 0.046 0.000 1.146 26 P CA 1.208 64.336 63.100 0.048 0.000 0.813 26 P CB 0.221 31.944 31.700 0.038 0.000 0.778 27 S N -2.037 113.692 115.700 0.049 0.000 2.595 27 S HA -0.032 4.394 4.470 -0.073 0.000 0.235 27 S C 1.503 176.152 174.600 0.081 0.000 0.974 27 S CA 0.495 58.730 58.200 0.059 0.000 0.942 27 S CB -0.957 62.277 63.200 0.057 0.000 0.766 27 S HN -0.023 nan 8.310 nan 0.000 0.536 28 L N 0.414 121.688 121.223 0.085 0.000 2.446 28 L HA 0.391 4.688 4.340 -0.073 0.000 0.219 28 L C 1.920 178.846 176.870 0.093 0.000 1.116 28 L CA 0.471 55.381 54.840 0.117 0.000 0.844 28 L CB -0.883 41.246 42.059 0.118 0.000 0.970 28 L HN 0.346 nan 8.230 nan 0.000 0.457 29 L N -0.486 120.771 121.223 0.056 0.000 2.043 29 L HA -0.189 4.107 4.340 -0.073 0.000 0.212 29 L C 1.540 178.410 176.870 0.001 0.000 1.075 29 L CA 2.032 56.883 54.840 0.017 0.000 0.752 29 L CB -0.187 41.868 42.059 -0.006 0.000 0.891 29 L HN 0.214 nan 8.230 nan 0.000 0.432 30 L N -0.809 120.436 121.223 0.036 0.000 2.910 30 L HA 0.241 4.537 4.340 -0.073 0.000 0.252 30 L C 0.495 177.464 176.870 0.164 0.000 1.195 30 L CA -0.322 54.550 54.840 0.053 0.000 1.003 30 L CB -0.127 41.956 42.059 0.041 0.000 1.328 30 L HN 0.311 nan 8.230 nan 0.000 0.540 31 Q N 2.369 122.286 119.800 0.195 0.000 2.352 31 Q HA 0.162 4.458 4.340 -0.073 0.000 0.260 31 Q C -0.599 175.593 176.000 0.320 0.000 0.976 31 Q CA 0.111 56.067 55.803 0.255 0.000 0.881 31 Q CB 0.918 29.838 28.738 0.303 0.000 1.235 31 Q HN 0.225 nan 8.270 nan 0.000 0.419 32 K N 3.335 123.861 120.400 0.210 0.000 2.156 32 K HA 0.168 4.444 4.320 -0.073 0.000 0.271 32 K C -0.501 176.005 176.600 -0.158 0.000 0.995 32 K CA -0.768 55.595 56.287 0.127 0.000 0.890 32 K CB 0.958 33.520 32.500 0.103 0.000 1.073 32 K HN 0.683 nan 8.250 nan 0.000 0.454 33 D N 1.054 121.175 120.400 -0.466 0.000 2.469 33 D HA -0.122 4.474 4.640 -0.073 0.000 0.278 33 D C 1.134 177.082 176.300 -0.587 0.000 1.231 33 D CA -0.240 53.046 54.000 -1.190 0.000 1.075 33 D CB 0.263 40.240 40.800 -1.372 0.000 1.121 33 D HN 0.473 nan 8.370 nan 0.000 0.571 34 Q N -0.681 118.812 119.800 -0.512 0.000 2.443 34 Q HA -0.177 4.119 4.340 -0.073 0.000 0.213 34 Q C -0.269 175.683 176.000 -0.080 0.000 0.982 34 Q CA 1.422 57.148 55.803 -0.127 0.000 0.894 34 Q CB -0.350 28.396 28.738 0.014 0.000 0.947 34 Q HN 0.520 nan 8.270 nan 0.000 0.480 35 D N -0.144 120.198 120.400 -0.097 0.000 2.462 35 D HA 0.203 4.799 4.640 -0.073 0.000 0.221 35 D C 0.453 176.682 176.300 -0.118 0.000 1.173 35 D CA 0.503 54.458 54.000 -0.076 0.000 0.831 35 D CB 0.811 41.588 40.800 -0.039 0.000 1.001 35 D HN 0.471 nan 8.370 nan 0.000 0.499 36 G N 2.061 110.797 108.800 -0.107 0.000 2.162 36 G HA2 -0.322 3.594 3.960 -0.073 0.000 0.260 36 G HA3 -0.322 3.594 3.960 -0.073 0.000 0.260 36 G C 0.421 175.260 174.900 -0.102 0.000 0.976 36 G CA -0.111 44.943 45.100 -0.077 0.000 0.655 36 G HN 0.267 nan 8.290 nan 0.000 0.533 37 R N 0.109 120.515 120.500 -0.156 0.000 2.459 37 R HA 0.665 4.961 4.340 -0.073 0.000 0.281 37 R C 1.106 177.577 176.300 0.286 0.000 1.050 37 R CA -0.142 55.839 56.100 -0.197 0.000 1.055 37 R CB 0.917 30.984 30.300 -0.389 0.000 1.045 37 R HN 0.574 nan 8.270 nan 0.000 0.495 38 I N -0.981 119.885 120.570 0.493 0.000 2.793 38 I HA 0.416 4.542 4.170 -0.073 0.000 0.313 38 I C -2.025 174.213 176.117 0.202 0.000 0.998 38 I CA -3.056 58.464 61.300 0.366 0.000 1.140 38 I CB 1.552 39.668 38.000 0.193 0.000 1.327 38 I HN 0.256 nan 8.210 nan 0.000 0.491 39 P HA -0.231 nan 4.420 nan 0.000 0.218 39 P C 1.753 179.111 177.300 0.097 0.000 1.154 39 P CA 1.303 64.326 63.100 -0.128 0.000 0.872 39 P CB 0.053 31.647 31.700 -0.177 0.000 0.790 40 L N -1.421 119.820 121.223 0.031 0.000 2.127 40 L HA -0.211 4.085 4.340 -0.073 0.000 0.211 40 L C 2.362 179.242 176.870 0.016 0.000 1.089 40 L CA 1.920 56.764 54.840 0.007 0.000 0.757 40 L CB -1.207 40.796 42.059 -0.093 0.000 0.899 40 L HN 0.110 nan 8.230 nan 0.000 0.434 41 H N -1.683 117.385 119.070 -0.003 0.000 2.319 41 H HA -0.231 4.280 4.556 -0.075 0.000 0.297 41 H C 2.005 177.266 175.328 -0.110 0.000 1.097 41 H CA 2.609 58.588 56.048 -0.116 0.000 1.285 41 H CB -0.504 29.077 29.762 -0.303 0.000 1.368 41 H HN 0.520 nan 8.280 nan 0.000 0.495 42 W N 0.989 122.453 121.300 0.274 0.000 2.409 42 W HA -0.167 4.491 4.660 -0.002 0.000 0.299 42 W C 3.115 179.803 176.519 0.282 0.000 1.203 42 W CA 1.115 58.633 57.345 0.288 0.000 1.298 42 W CB -0.283 29.340 29.460 0.272 0.000 1.127 42 W HN 0.172 nan 8.180 nan 0.000 0.528 43 S N 0.194 116.136 115.700 0.404 0.000 2.370 43 S HA -0.204 4.222 4.470 -0.073 0.000 0.226 43 S C 1.758 176.488 174.600 0.216 0.000 1.033 43 S CA 1.635 60.007 58.200 0.286 0.000 1.011 43 S CB -1.123 62.196 63.200 0.197 0.000 0.852 43 S HN 0.072 nan 8.310 nan 0.000 0.457 44 V N 1.756 121.755 119.914 0.141 0.000 2.307 44 V HA -0.123 3.953 4.120 -0.073 0.000 0.245 44 V C 3.025 179.152 176.094 0.054 0.000 1.045 44 V CA 1.924 64.252 62.300 0.046 0.000 1.024 44 V CB -1.214 30.611 31.823 0.003 0.000 0.651 44 V HN 0.701 nan 8.190 nan 0.000 0.449 45 S N -0.311 115.451 115.700 0.104 0.000 2.374 45 S HA -0.177 4.249 4.470 -0.073 0.000 0.227 45 S C 1.386 175.923 174.600 -0.107 0.000 1.037 45 S CA 1.797 59.996 58.200 -0.001 0.000 1.024 45 S CB -0.348 62.866 63.200 0.023 0.000 0.861 45 S HN 0.559 nan 8.310 nan 0.000 0.456 46 F N 1.749 121.800 119.950 0.167 0.000 2.660 46 F HA 0.407 4.907 4.527 -0.045 0.000 0.297 46 F C 0.856 176.717 175.800 0.101 0.000 1.132 46 F CA -0.265 57.818 58.000 0.139 0.000 1.372 46 F CB -0.293 38.803 39.000 0.160 0.000 1.003 46 F HN 0.180 nan 8.300 nan 0.000 0.524 47 Q N 0.044 119.937 119.800 0.155 0.000 2.434 47 Q HA -0.238 4.058 4.340 -0.073 0.000 0.299 47 Q C 0.344 176.469 176.000 0.208 0.000 1.286 47 Q CA 0.390 56.238 55.803 0.076 0.000 0.872 47 Q CB -1.463 27.339 28.738 0.107 0.000 1.193 47 Q HN 0.447 nan 8.270 nan 0.000 0.466 48 A N 0.187 123.123 122.820 0.193 0.000 2.922 48 A HA 0.283 4.559 4.320 -0.073 0.000 0.298 48 A C 0.471 178.160 177.584 0.175 0.000 1.588 48 A CA -0.259 51.904 52.037 0.210 0.000 1.288 48 A CB -0.014 19.102 19.000 0.194 0.000 1.130 48 A HN 0.416 nan 8.150 nan 0.000 0.557 49 H N 0.650 119.736 119.070 0.027 0.000 2.319 49 H HA -0.215 4.295 4.556 -0.076 0.000 0.297 49 H C 1.901 177.222 175.328 -0.011 0.000 1.097 49 H CA 2.286 58.335 56.048 0.002 0.000 1.285 49 H CB 0.055 29.802 29.762 -0.025 0.000 1.368 49 H HN 0.803 nan 8.280 nan 0.000 0.495 50 E N 0.473 120.710 120.200 0.062 0.000 2.047 50 E HA -0.124 4.182 4.350 -0.073 0.000 0.191 50 E C 2.089 178.716 176.600 0.044 0.000 0.987 50 E CA 1.219 57.548 56.400 -0.119 0.000 0.799 50 E CB -0.145 29.266 29.700 -0.482 0.000 0.752 50 E HN 0.425 nan 8.360 nan 0.000 0.449 51 I N 0.761 121.435 120.570 0.174 0.000 2.208 51 I HA -0.274 3.852 4.170 -0.073 0.000 0.245 51 I C 2.387 178.679 176.117 0.292 0.000 1.097 51 I CA 1.466 62.980 61.300 0.356 0.000 1.363 51 I CB -0.546 37.624 38.000 0.283 0.000 1.051 51 I HN 0.224 nan 8.210 nan 0.000 0.413 52 T N 0.333 114.993 114.554 0.177 0.000 2.652 52 T HA -0.173 4.133 4.350 -0.073 0.000 0.267 52 T C 2.127 176.896 174.700 0.115 0.000 1.039 52 T CA 1.940 64.108 62.100 0.113 0.000 1.153 52 T CB -0.275 68.613 68.868 0.032 0.000 0.863 52 T HN 0.318 nan 8.240 nan 0.000 0.428 53 S N 1.218 116.990 115.700 0.120 0.000 2.353 53 S HA -0.106 4.320 4.470 -0.073 0.000 0.222 53 S C 1.651 176.343 174.600 0.153 0.000 1.035 53 S CA 1.267 59.530 58.200 0.105 0.000 1.025 53 S CB -0.721 62.535 63.200 0.093 0.000 0.902 53 S HN 0.466 nan 8.310 nan 0.000 0.440 54 F N 2.413 122.428 119.950 0.109 0.000 2.043 54 F HA -0.193 4.291 4.527 -0.072 0.000 0.297 54 F C 1.978 177.820 175.800 0.070 0.000 1.118 54 F CA 1.495 59.582 58.000 0.145 0.000 1.202 54 F CB -0.546 38.654 39.000 0.332 0.000 0.965 54 F HN 0.091 nan 8.300 nan 0.000 0.482 55 L N -0.244 121.109 121.223 0.217 0.000 2.012 55 L HA -0.281 4.015 4.340 -0.073 0.000 0.210 55 L C 2.545 179.376 176.870 -0.065 0.000 1.073 55 L CA 1.387 56.254 54.840 0.044 0.000 0.748 55 L CB -0.900 41.217 42.059 0.096 0.000 0.891 55 L HN 0.264 nan 8.230 nan 0.000 0.431 56 L N -0.254 120.951 121.223 -0.030 0.000 2.079 56 L HA -0.213 4.083 4.340 -0.073 0.000 0.210 56 L C 2.885 179.701 176.870 -0.089 0.000 1.081 56 L CA 1.569 56.375 54.840 -0.057 0.000 0.752 56 L CB -0.727 41.315 42.059 -0.028 0.000 0.896 56 L HN 0.437 nan 8.230 nan 0.000 0.433 57 S N -0.272 115.360 115.700 -0.112 0.000 2.440 57 S HA -0.209 4.217 4.470 -0.073 0.000 0.238 57 S C 1.728 176.223 174.600 -0.174 0.000 1.010 57 S CA 1.093 59.209 58.200 -0.140 0.000 0.972 57 S CB -0.264 62.831 63.200 -0.174 0.000 0.774 57 S HN 0.454 nan 8.310 nan 0.000 0.501 58 K N -0.038 120.237 120.400 -0.209 0.000 2.374 58 K HA 0.351 4.627 4.320 -0.073 0.000 0.196 58 K C 0.619 177.143 176.600 -0.125 0.000 1.023 58 K CA 0.165 56.341 56.287 -0.185 0.000 1.103 58 K CB 0.095 32.457 32.500 -0.231 0.000 0.848 58 K HN 0.460 nan 8.250 nan 0.000 0.528 59 M N 0.506 120.037 119.600 -0.114 0.000 2.685 59 M HA 0.128 4.564 4.480 -0.073 0.000 0.355 59 M C 0.372 176.623 176.300 -0.080 0.000 1.197 59 M CA -0.003 55.235 55.300 -0.103 0.000 0.947 59 M CB 0.661 33.185 32.600 -0.128 0.000 1.346 59 M HN 0.036 nan 8.290 nan 0.000 0.516 60 E N 1.114 121.271 120.200 -0.072 0.000 2.130 60 E HA -0.198 4.108 4.350 -0.073 0.000 0.196 60 E C 1.110 177.681 176.600 -0.048 0.000 0.998 60 E CA 1.045 57.410 56.400 -0.059 0.000 0.806 60 E CB -0.162 29.505 29.700 -0.054 0.000 0.738 60 E HN 0.583 nan 8.360 nan 0.000 0.459 61 N N 0.702 119.379 118.700 -0.038 0.000 2.515 61 N HA -0.014 4.682 4.740 -0.073 0.000 0.185 61 N C 0.023 175.530 175.510 -0.005 0.000 1.109 61 N CA 0.202 53.240 53.050 -0.020 0.000 0.903 61 N CB 0.490 38.971 38.487 -0.009 0.000 0.969 61 N HN -0.059 nan 8.380 nan 0.000 0.450 62 V N 1.897 121.801 119.914 -0.017 0.000 2.546 62 V HA 0.090 4.167 4.120 -0.073 0.000 0.284 62 V C 0.291 176.396 176.094 0.018 0.000 1.050 62 V CA -0.728 61.582 62.300 0.016 0.000 0.981 62 V CB 1.253 33.036 31.823 -0.067 0.000 0.990 62 V HN 0.121 nan 8.190 nan 0.000 0.474 63 N N 3.428 122.177 118.700 0.082 0.000 2.425 63 N HA 0.356 5.052 4.740 -0.073 0.000 0.268 63 N C 0.681 176.269 175.510 0.131 0.000 0.991 63 N CA -0.466 52.609 53.050 0.042 0.000 0.931 63 N CB 1.158 39.659 38.487 0.023 0.000 1.130 63 N HN 0.580 nan 8.380 nan 0.000 0.493 64 L N 1.470 122.726 121.223 0.056 0.000 2.265 64 L HA -0.077 4.219 4.340 -0.073 0.000 0.215 64 L C 0.795 177.755 176.870 0.149 0.000 1.117 64 L CA 0.712 55.621 54.840 0.114 0.000 0.782 64 L CB -0.213 41.855 42.059 0.016 0.000 0.914 64 L HN 0.572 nan 8.230 nan 0.000 0.441 65 D N 0.129 120.566 120.400 0.062 0.000 2.309 65 D HA -0.153 4.443 4.640 -0.073 0.000 0.212 65 D C 1.312 177.632 176.300 0.033 0.000 0.968 65 D CA 1.007 55.035 54.000 0.046 0.000 0.882 65 D CB -0.100 40.701 40.800 0.001 0.000 0.918 65 D HN 0.350 nan 8.370 nan 0.000 0.503 66 D N -0.824 119.582 120.400 0.011 0.000 2.339 66 D HA -0.033 4.563 4.640 -0.073 0.000 0.217 66 D C -0.069 175.908 176.300 -0.539 0.000 1.050 66 D CA 0.108 53.976 54.000 -0.220 0.000 0.856 66 D CB 0.180 40.817 40.800 -0.272 0.000 0.922 66 D HN 0.317 nan 8.370 nan 0.000 0.518 67 Y N 1.024 121.377 120.300 0.089 0.000 2.553 67 Y HA 0.248 4.753 4.550 -0.074 0.000 0.369 67 Y C -2.185 173.871 175.900 0.259 0.000 0.964 67 Y CA -2.057 56.133 58.100 0.150 0.000 1.156 67 Y CB 0.993 39.520 38.460 0.112 0.000 1.218 67 Y HN -0.121 nan 8.280 nan 0.000 0.630 68 P HA 0.087 nan 4.420 nan 0.000 0.278 68 P C -0.333 177.094 177.300 0.212 0.000 1.238 68 P CA -0.210 63.058 63.100 0.281 0.000 0.794 68 P CB 1.780 33.581 31.700 0.168 0.000 0.955 69 D N 1.300 121.775 120.400 0.125 0.000 2.440 69 D HA 0.019 4.616 4.640 -0.073 0.000 0.269 69 D C 0.620 176.892 176.300 -0.046 0.000 1.249 69 D CA -0.138 53.778 54.000 -0.140 0.000 1.055 69 D CB -0.390 40.136 40.800 -0.457 0.000 1.104 69 D HN 0.127 nan 8.370 nan 0.000 0.561 70 D N -1.249 119.097 120.400 -0.090 0.000 2.265 70 D HA -0.141 4.455 4.640 -0.073 0.000 0.208 70 D C 1.433 177.717 176.300 -0.027 0.000 0.977 70 D CA 1.106 55.077 54.000 -0.049 0.000 0.871 70 D CB -0.203 40.561 40.800 -0.060 0.000 0.925 70 D HN 0.331 nan 8.370 nan 0.000 0.485 71 S N -1.357 114.320 115.700 -0.038 0.000 2.575 71 S HA 0.278 4.704 4.470 -0.073 0.000 0.215 71 S C 1.422 176.133 174.600 0.184 0.000 0.966 71 S CA 0.802 59.014 58.200 0.019 0.000 0.911 71 S CB -0.048 63.068 63.200 -0.141 0.000 0.780 71 S HN 0.329 nan 8.310 nan 0.000 0.514 72 G N 0.185 109.079 108.800 0.157 0.000 2.157 72 G HA2 -0.233 3.683 3.960 -0.073 0.000 0.248 72 G HA3 -0.233 3.683 3.960 -0.073 0.000 0.248 72 G C -0.326 174.708 174.900 0.223 0.000 0.979 72 G CA 0.044 45.238 45.100 0.158 0.000 0.650 72 G HN 0.449 nan 8.290 nan 0.000 0.529 73 W N 2.066 123.349 121.300 -0.027 0.000 2.331 73 W HA 0.612 5.234 4.660 -0.064 0.000 0.306 73 W C 1.154 177.900 176.519 0.379 0.000 1.162 73 W CA 0.010 57.395 57.345 0.067 0.000 1.232 73 W CB 0.764 30.238 29.460 0.022 0.000 1.235 73 W HN 0.400 nan 8.180 nan 0.000 0.479 74 T N 0.881 115.910 114.554 0.791 0.000 2.824 74 T HA 0.322 4.628 4.350 -0.073 0.000 0.277 74 T C -1.833 173.057 174.700 0.318 0.000 0.975 74 T CA -1.769 60.644 62.100 0.521 0.000 0.966 74 T CB 1.609 70.665 68.868 0.313 0.000 1.054 74 T HN 0.076 nan 8.240 nan 0.000 0.533 75 P HA 0.030 nan 4.420 nan 0.000 0.220 75 P C 1.000 178.348 177.300 0.081 0.000 1.148 75 P CA 0.512 63.536 63.100 -0.126 0.000 0.803 75 P CB -0.105 31.441 31.700 -0.256 0.000 0.782 76 F N -0.604 119.311 119.950 -0.058 0.000 2.206 76 F HA -0.160 4.323 4.527 -0.073 0.000 0.298 76 F C 2.372 178.116 175.800 -0.094 0.000 1.090 76 F CA 1.513 59.458 58.000 -0.092 0.000 1.323 76 F CB -0.546 38.368 39.000 -0.144 0.000 1.028 76 F HN 0.055 nan 8.300 nan 0.000 0.492 77 H N -0.265 118.843 119.070 0.064 0.000 2.353 77 H HA -0.107 4.404 4.556 -0.074 0.000 0.300 77 H C 2.586 177.889 175.328 -0.042 0.000 1.090 77 H CA 1.981 57.953 56.048 -0.126 0.000 1.327 77 H CB -0.559 29.026 29.762 -0.296 0.000 1.383 77 H HN 0.289 nan 8.280 nan 0.000 0.508 78 I N 0.753 121.509 120.570 0.311 0.000 2.163 78 I HA -0.264 3.862 4.170 -0.073 0.000 0.243 78 I C 2.851 179.007 176.117 0.065 0.000 1.085 78 I CA 1.004 62.486 61.300 0.304 0.000 1.347 78 I CB -0.360 37.780 38.000 0.234 0.000 1.044 78 I HN 0.161 nan 8.210 nan 0.000 0.408 79 A N -0.117 122.659 122.820 -0.073 0.000 1.908 79 A HA -0.259 4.017 4.320 -0.073 0.000 0.218 79 A C 2.396 179.818 177.584 -0.270 0.000 1.181 79 A CA 2.023 53.939 52.037 -0.203 0.000 0.627 79 A CB -1.242 17.587 19.000 -0.286 0.000 0.818 79 A HN 0.566 nan 8.150 nan 0.000 0.445 80 C N -1.212 117.889 119.300 -0.332 0.000 2.446 80 C HA 0.035 4.451 4.460 -0.073 0.000 0.279 80 C C 3.247 178.223 174.990 -0.023 0.000 1.366 80 C CA 1.177 60.042 59.018 -0.256 0.000 1.763 80 C CB -1.009 26.541 27.740 -0.317 0.000 1.929 80 C HN 0.688 nan 8.230 nan 0.000 0.509 81 S N 0.199 115.929 115.700 0.050 0.000 2.425 81 S HA -0.050 4.376 4.470 -0.073 0.000 0.225 81 S C 1.752 176.526 174.600 0.290 0.000 1.024 81 S CA 1.142 59.481 58.200 0.232 0.000 0.951 81 S CB -0.045 63.338 63.200 0.305 0.000 0.796 81 S HN 0.395 nan 8.310 nan 0.000 0.498 82 V N 0.755 120.696 119.914 0.046 0.000 2.548 82 V HA 0.185 4.261 4.120 -0.073 0.000 0.249 82 V C 2.144 177.900 176.094 -0.564 0.000 1.055 82 V CA 1.301 63.554 62.300 -0.078 0.000 1.065 82 V CB -0.812 30.935 31.823 -0.126 0.000 0.681 82 V HN 0.744 nan 8.190 nan 0.000 0.462 83 G N 0.406 108.688 108.800 -0.864 0.000 2.232 83 G HA2 -0.294 3.622 3.960 -0.073 0.000 0.226 83 G HA3 -0.294 3.622 3.960 -0.073 0.000 0.226 83 G C 0.244 174.613 174.900 -0.885 0.000 0.996 83 G CA 0.180 44.280 45.100 -1.666 0.000 0.626 83 G HN 0.576 nan 8.290 nan 0.000 0.509 84 N N 1.097 119.458 118.700 -0.564 0.000 2.406 84 N HA 0.379 5.075 4.740 -0.073 0.000 0.265 84 N C 1.591 176.926 175.510 -0.291 0.000 1.203 84 N CA -0.078 52.763 53.050 -0.348 0.000 0.945 84 N CB 0.475 38.818 38.487 -0.240 0.000 1.165 84 N HN 0.234 nan 8.380 nan 0.000 0.485 85 L N 3.730 124.806 121.223 -0.246 0.000 2.043 85 L HA -0.149 4.147 4.340 -0.073 0.000 0.212 85 L C 1.955 178.667 176.870 -0.264 0.000 1.075 85 L CA 1.861 56.547 54.840 -0.255 0.000 0.752 85 L CB -0.722 41.229 42.059 -0.181 0.000 0.891 85 L HN 0.652 nan 8.230 nan 0.000 0.432 86 E N -0.894 119.205 120.200 -0.168 0.000 2.118 86 E HA -0.165 4.141 4.350 -0.073 0.000 0.195 86 E C 2.111 178.627 176.600 -0.139 0.000 0.992 86 E CA 1.522 57.849 56.400 -0.122 0.000 0.804 86 E CB -0.297 29.389 29.700 -0.023 0.000 0.741 86 E HN 0.397 nan 8.360 nan 0.000 0.458 87 V N -0.610 119.191 119.914 -0.188 0.000 2.379 87 V HA -0.200 3.876 4.120 -0.073 0.000 0.245 87 V C 2.347 178.359 176.094 -0.135 0.000 1.044 87 V CA 1.367 63.551 62.300 -0.194 0.000 1.036 87 V CB -0.378 31.282 31.823 -0.272 0.000 0.664 87 V HN 0.142 nan 8.190 nan 0.000 0.453 88 V N -0.119 119.675 119.914 -0.200 0.000 2.287 88 V HA -0.307 3.769 4.120 -0.073 0.000 0.248 88 V C 2.486 178.550 176.094 -0.050 0.000 1.053 88 V CA 2.109 64.307 62.300 -0.169 0.000 1.027 88 V CB -0.715 30.899 31.823 -0.347 0.000 0.646 88 V HN 0.526 nan 8.190 nan 0.000 0.447 89 K N 0.033 120.270 120.400 -0.272 0.000 2.032 89 K HA -0.167 4.110 4.320 -0.073 0.000 0.209 89 K C 2.420 179.044 176.600 0.039 0.000 1.048 89 K CA 1.838 58.000 56.287 -0.209 0.000 0.927 89 K CB -0.386 31.960 32.500 -0.257 0.000 0.712 89 K HN 0.439 nan 8.250 nan 0.000 0.441 90 S N 1.684 117.385 115.700 0.001 0.000 2.365 90 S HA -0.148 4.278 4.470 -0.073 0.000 0.225 90 S C 1.991 176.628 174.600 0.062 0.000 1.039 90 S CA 1.296 59.511 58.200 0.025 0.000 1.033 90 S CB -0.311 62.885 63.200 -0.007 0.000 0.887 90 S HN 0.195 nan 8.310 nan 0.000 0.447 91 L N -0.680 120.611 121.223 0.113 0.000 2.201 91 L HA -0.064 4.232 4.340 -0.073 0.000 0.212 91 L C 2.295 179.239 176.870 0.124 0.000 1.105 91 L CA 1.143 56.073 54.840 0.150 0.000 0.775 91 L CB -0.398 41.842 42.059 0.301 0.000 0.913 91 L HN 0.295 nan 8.230 nan 0.000 0.440 92 Y N 0.523 120.894 120.300 0.118 0.000 2.176 92 Y HA -0.120 4.385 4.550 -0.074 0.000 0.291 92 Y C 1.222 177.140 175.900 0.031 0.000 1.122 92 Y CA 0.862 58.995 58.100 0.054 0.000 1.128 92 Y CB 0.095 38.730 38.460 0.292 0.000 1.005 92 Y HN 0.061 nan 8.280 nan 0.000 0.509 93 D N 1.938 122.433 120.400 0.159 0.000 2.545 93 D HA 0.158 4.754 4.640 -0.073 0.000 0.227 93 D C -0.650 175.633 176.300 -0.028 0.000 1.150 93 D CA 0.299 54.336 54.000 0.062 0.000 1.046 93 D CB -0.309 40.572 40.800 0.136 0.000 1.098 93 D HN 0.243 nan 8.370 nan 0.000 0.502 94 R N 1.922 122.352 120.500 -0.115 0.000 2.869 94 R HA 0.380 4.676 4.340 -0.073 0.000 0.263 94 R C -1.687 174.541 176.300 -0.121 0.000 1.066 94 R CA -1.599 54.441 56.100 -0.100 0.000 0.960 94 R CB 0.438 30.672 30.300 -0.109 0.000 1.221 94 R HN -0.041 nan 8.270 nan 0.000 0.474 95 P HA -0.131 nan 4.420 nan 0.000 0.212 95 P C -0.351 176.881 177.300 -0.113 0.000 1.178 95 P CA 1.324 64.373 63.100 -0.085 0.000 0.915 95 P CB 0.077 31.739 31.700 -0.065 0.000 0.788 96 L N -0.948 120.204 121.223 -0.118 0.000 2.350 96 L HA 0.312 4.609 4.340 -0.073 0.000 0.275 96 L C 0.438 177.178 176.870 -0.216 0.000 1.099 96 L CA 0.112 54.872 54.840 -0.134 0.000 0.808 96 L CB 0.233 42.236 42.059 -0.094 0.000 1.149 96 L HN -0.221 nan 8.230 nan 0.000 0.442 97 K N 3.084 123.325 120.400 -0.265 0.000 2.156 97 K HA 0.555 4.831 4.320 -0.073 0.000 0.254 97 K C -2.363 174.027 176.600 -0.349 0.000 0.950 97 K CA -1.654 54.371 56.287 -0.435 0.000 0.849 97 K CB 1.443 33.600 32.500 -0.571 0.000 1.100 97 K HN 0.444 nan 8.250 nan 0.000 0.434 98 P HA -0.010 nan 4.420 nan 0.000 0.275 98 P C -0.982 176.174 177.300 -0.241 0.000 1.228 98 P CA -0.216 62.649 63.100 -0.391 0.000 0.786 98 P CB 0.656 31.878 31.700 -0.796 0.000 0.927 99 D N 2.554 122.869 120.400 -0.141 0.000 2.344 99 D HA 0.028 4.624 4.640 -0.073 0.000 0.253 99 D C 1.245 177.531 176.300 -0.023 0.000 1.255 99 D CA -0.066 53.901 54.000 -0.055 0.000 0.894 99 D CB 0.115 40.900 40.800 -0.024 0.000 1.067 99 D HN 0.224 nan 8.370 nan 0.000 0.492 100 L N 3.249 124.485 121.223 0.021 0.000 2.353 100 L HA -0.125 4.171 4.340 -0.073 0.000 0.220 100 L C 1.254 178.177 176.870 0.088 0.000 1.133 100 L CA 0.624 55.515 54.840 0.085 0.000 0.798 100 L CB -0.255 41.854 42.059 0.083 0.000 0.922 100 L HN 0.385 nan 8.230 nan 0.000 0.445 101 N N -0.126 118.614 118.700 0.065 0.000 2.230 101 N HA 0.018 4.714 4.740 -0.073 0.000 0.202 101 N C 0.369 175.940 175.510 0.102 0.000 1.119 101 N CA 0.112 53.212 53.050 0.082 0.000 0.851 101 N CB 0.283 38.807 38.487 0.062 0.000 0.990 101 N HN 0.260 nan 8.380 nan 0.000 0.497 102 K N 2.082 122.545 120.400 0.105 0.000 2.451 102 K HA 0.064 4.340 4.320 -0.073 0.000 0.280 102 K C 0.284 177.028 176.600 0.240 0.000 1.020 102 K CA -0.059 56.313 56.287 0.143 0.000 1.008 102 K CB 0.406 32.986 32.500 0.134 0.000 0.917 102 K HN 0.161 nan 8.250 nan 0.000 0.478 103 I N 0.901 121.551 120.570 0.133 0.000 2.566 103 I HA 0.357 4.483 4.170 -0.073 0.000 0.303 103 I C 0.465 176.536 176.117 -0.076 0.000 0.983 103 I CA -0.866 60.458 61.300 0.039 0.000 1.235 103 I CB 1.638 39.643 38.000 0.008 0.000 1.386 103 I HN 0.629 nan 8.210 nan 0.000 0.494 104 T N 0.451 114.849 114.554 -0.260 0.000 2.771 104 T HA 0.232 4.538 4.350 -0.073 0.000 0.290 104 T C 0.888 175.543 174.700 -0.075 0.000 1.005 104 T CA -0.428 61.512 62.100 -0.266 0.000 0.944 104 T CB 0.490 69.108 68.868 -0.417 0.000 1.147 104 T HN 0.678 nan 8.240 nan 0.000 0.534 105 N N 0.163 118.868 118.700 0.009 0.000 2.364 105 N HA -0.052 4.645 4.740 -0.073 0.000 0.183 105 N C 1.461 176.974 175.510 0.005 0.000 1.022 105 N CA 0.758 53.818 53.050 0.017 0.000 0.883 105 N CB -0.436 38.076 38.487 0.042 0.000 0.965 105 N HN 0.544 nan 8.380 nan 0.000 0.438 106 Q N -0.797 119.013 119.800 0.016 0.000 2.320 106 Q HA 0.321 4.617 4.340 -0.073 0.000 0.201 106 Q C 0.869 176.844 176.000 -0.041 0.000 0.910 106 Q CA 0.199 56.013 55.803 0.018 0.000 0.946 106 Q CB 0.086 28.882 28.738 0.097 0.000 1.062 106 Q HN 0.339 nan 8.270 nan 0.000 0.503 107 G N -0.005 108.754 108.800 -0.069 0.000 2.143 107 G HA2 -0.261 3.655 3.960 -0.073 0.000 0.248 107 G HA3 -0.261 3.655 3.960 -0.073 0.000 0.248 107 G C 0.204 175.017 174.900 -0.144 0.000 0.991 107 G CA 0.339 45.389 45.100 -0.084 0.000 0.689 107 G HN 0.506 nan 8.290 nan 0.000 0.522 108 V N -0.961 118.820 119.914 -0.222 0.000 2.644 108 V HA 0.931 5.007 4.120 -0.073 0.000 0.295 108 V C 0.629 176.635 176.094 -0.147 0.000 1.053 108 V CA 0.288 62.373 62.300 -0.358 0.000 0.987 108 V CB 1.510 33.091 31.823 -0.403 0.000 1.006 108 V HN 1.140 nan 8.190 nan 0.000 0.472 109 T N 0.465 115.096 114.554 0.129 0.000 2.923 109 T HA 0.283 4.589 4.350 -0.073 0.000 0.281 109 T C 1.092 175.895 174.700 0.173 0.000 0.995 109 T CA 0.149 62.379 62.100 0.217 0.000 0.985 109 T CB 1.057 70.081 68.868 0.261 0.000 1.114 109 T HN 0.835 nan 8.240 nan 0.000 0.548 110 C N 0.293 119.694 119.300 0.168 0.000 2.413 110 C HA -0.031 4.385 4.460 -0.073 0.000 0.277 110 C C 2.660 177.676 174.990 0.043 0.000 1.265 110 C CA 0.565 59.620 59.018 0.062 0.000 1.752 110 C CB -1.705 26.041 27.740 0.010 0.000 1.998 110 C HN 0.874 nan 8.230 nan 0.000 0.489 111 L N 0.110 121.367 121.223 0.055 0.000 2.083 111 L HA -0.115 4.181 4.340 -0.073 0.000 0.209 111 L C 2.307 179.178 176.870 0.001 0.000 1.083 111 L CA 1.992 56.831 54.840 -0.001 0.000 0.752 111 L CB -0.942 41.084 42.059 -0.055 0.000 0.899 111 L HN 0.409 nan 8.230 nan 0.000 0.433 112 H N -1.053 118.011 119.070 -0.011 0.000 2.352 112 H HA -0.172 4.340 4.556 -0.073 0.000 0.299 112 H C 2.148 177.464 175.328 -0.020 0.000 1.097 112 H CA 2.364 58.404 56.048 -0.014 0.000 1.311 112 H CB -0.192 29.561 29.762 -0.015 0.000 1.377 112 H HN 0.299 nan 8.280 nan 0.000 0.504 113 L N -0.503 120.782 121.223 0.104 0.000 2.027 113 L HA -0.142 4.154 4.340 -0.073 0.000 0.206 113 L C 2.795 179.723 176.870 0.097 0.000 1.074 113 L CA 0.931 55.808 54.840 0.062 0.000 0.745 113 L CB -0.552 41.492 42.059 -0.024 0.000 0.898 113 L HN 0.333 nan 8.230 nan 0.000 0.433 114 A N -0.262 122.623 122.820 0.109 0.000 1.902 114 A HA -0.147 4.130 4.320 -0.073 0.000 0.217 114 A C 2.358 179.973 177.584 0.051 0.000 1.181 114 A CA 1.807 53.958 52.037 0.190 0.000 0.623 114 A CB -0.870 18.219 19.000 0.149 0.000 0.818 114 A HN 0.179 nan 8.150 nan 0.000 0.443 115 V N -0.057 119.861 119.914 0.006 0.000 2.295 115 V HA -0.188 3.888 4.120 -0.073 0.000 0.246 115 V C 2.826 178.876 176.094 -0.073 0.000 1.049 115 V CA 2.033 64.310 62.300 -0.038 0.000 1.024 115 V CB -1.454 30.338 31.823 -0.051 0.000 0.648 115 V HN 0.618 nan 8.190 nan 0.000 0.447 116 G N -0.489 108.285 108.800 -0.044 0.000 2.462 116 G HA2 -0.208 3.708 3.960 -0.073 0.000 0.220 116 G HA3 -0.208 3.708 3.960 -0.073 0.000 0.220 116 G C 1.513 176.329 174.900 -0.140 0.000 1.121 116 G CA 0.521 45.587 45.100 -0.057 0.000 0.758 116 G HN 0.402 nan 8.290 nan 0.000 0.559 117 K N -0.099 120.152 120.400 -0.249 0.000 2.374 117 K HA 0.144 4.420 4.320 -0.073 0.000 0.196 117 K C 0.563 176.644 176.600 -0.865 0.000 1.023 117 K CA -0.081 55.881 56.287 -0.542 0.000 1.103 117 K CB 0.512 32.630 32.500 -0.638 0.000 0.848 117 K HN 0.241 nan 8.250 nan 0.000 0.528 118 K N -0.177 119.922 120.400 -0.501 0.000 3.167 118 K HA -0.159 4.117 4.320 -0.073 0.000 0.272 118 K C -1.177 175.278 176.600 -0.242 0.000 1.137 118 K CA 0.452 56.543 56.287 -0.327 0.000 0.800 118 K CB -1.823 30.509 32.500 -0.281 0.000 1.253 118 K HN 0.240 nan 8.250 nan 0.000 0.497 119 W N 1.155 122.485 121.300 0.050 0.000 2.226 119 W HA 0.241 4.856 4.660 -0.076 0.000 0.379 119 W C 1.403 177.960 176.519 0.062 0.000 0.923 119 W CA -1.325 56.050 57.345 0.050 0.000 1.524 119 W CB -0.045 29.417 29.460 0.003 0.000 1.552 119 W HN 0.180 nan 8.180 nan 0.000 0.337 120 F N 2.259 122.326 119.950 0.195 0.000 2.043 120 F HA -0.303 4.179 4.527 -0.074 0.000 0.297 120 F C 1.950 177.816 175.800 0.110 0.000 1.121 120 F CA 2.246 60.311 58.000 0.109 0.000 1.199 120 F CB 0.009 39.054 39.000 0.076 0.000 0.968 120 F HN 0.138 nan 8.300 nan 0.000 0.478 121 E N -0.017 120.305 120.200 0.202 0.000 2.085 121 E HA -0.197 4.109 4.350 -0.073 0.000 0.194 121 E C 2.298 178.900 176.600 0.003 0.000 0.994 121 E CA 1.745 58.193 56.400 0.080 0.000 0.801 121 E CB -0.827 28.953 29.700 0.135 0.000 0.743 121 E HN 0.321 nan 8.360 nan 0.000 0.453 122 V N 0.551 120.484 119.914 0.032 0.000 2.358 122 V HA -0.257 3.819 4.120 -0.073 0.000 0.246 122 V C 2.148 178.255 176.094 0.023 0.000 1.047 122 V CA 1.987 64.293 62.300 0.011 0.000 1.035 122 V CB -0.512 31.301 31.823 -0.017 0.000 0.658 122 V HN 0.239 nan 8.190 nan 0.000 0.452 123 S N -0.671 115.010 115.700 -0.033 0.000 2.368 123 S HA -0.315 4.111 4.470 -0.073 0.000 0.225 123 S C 1.976 176.464 174.600 -0.188 0.000 1.030 123 S CA 1.933 60.072 58.200 -0.103 0.000 0.999 123 S CB -0.368 62.753 63.200 -0.132 0.000 0.844 123 S HN 0.697 nan 8.310 nan 0.000 0.459 124 Q N -0.024 119.575 119.800 -0.334 0.000 2.084 124 Q HA -0.162 4.134 4.340 -0.073 0.000 0.202 124 Q C 1.925 177.841 176.000 -0.140 0.000 0.978 124 Q CA 1.431 57.038 55.803 -0.327 0.000 0.844 124 Q CB -0.267 28.197 28.738 -0.458 0.000 0.898 124 Q HN 0.545 nan 8.270 nan 0.000 0.426 125 F N 0.747 120.583 119.950 -0.189 0.000 2.126 125 F HA -0.214 4.269 4.527 -0.072 0.000 0.299 125 F C 1.678 177.373 175.800 -0.175 0.000 1.096 125 F CA 1.410 59.314 58.000 -0.159 0.000 1.255 125 F CB -0.109 38.809 39.000 -0.136 0.000 0.997 125 F HN 0.066 nan 8.300 nan 0.000 0.479 126 L N -0.183 121.015 121.223 -0.042 0.000 1.994 126 L HA -0.242 4.054 4.340 -0.073 0.000 0.208 126 L C 2.496 179.248 176.870 -0.196 0.000 1.071 126 L CA 1.549 56.325 54.840 -0.106 0.000 0.745 126 L CB -0.811 41.253 42.059 0.009 0.000 0.892 126 L HN 0.147 nan 8.230 nan 0.000 0.431 127 I N -0.083 120.387 120.570 -0.166 0.000 2.163 127 I HA -0.307 3.819 4.170 -0.073 0.000 0.243 127 I C 2.350 178.354 176.117 -0.189 0.000 1.085 127 I CA 1.498 62.702 61.300 -0.160 0.000 1.347 127 I CB -0.367 37.541 38.000 -0.152 0.000 1.044 127 I HN 0.305 nan 8.210 nan 0.000 0.408 128 E N 0.457 120.515 120.200 -0.237 0.000 2.333 128 E HA -0.152 4.154 4.350 -0.073 0.000 0.198 128 E C 1.177 177.595 176.600 -0.302 0.000 1.007 128 E CA 0.579 56.833 56.400 -0.243 0.000 0.845 128 E CB -0.090 29.462 29.700 -0.247 0.000 0.766 128 E HN 0.497 nan 8.360 nan 0.000 0.507 129 N N -0.824 117.637 118.700 -0.398 0.000 2.203 129 N HA 0.043 4.739 4.740 -0.073 0.000 0.207 129 N C 0.663 176.050 175.510 -0.204 0.000 1.130 129 N CA 0.671 53.487 53.050 -0.391 0.000 0.861 129 N CB 1.715 39.754 38.487 -0.747 0.000 1.005 129 N HN 0.233 nan 8.380 nan 0.000 0.507 130 G N 0.474 109.178 108.800 -0.159 0.000 2.184 130 G HA2 -0.205 3.711 3.960 -0.073 0.000 0.206 130 G HA3 -0.205 3.711 3.960 -0.073 0.000 0.206 130 G C 0.203 175.065 174.900 -0.064 0.000 0.995 130 G CA -0.058 44.989 45.100 -0.089 0.000 0.651 130 G HN 0.460 nan 8.290 nan 0.000 0.511 131 A N 0.581 123.355 122.820 -0.076 0.000 2.520 131 A HA 0.652 4.928 4.320 -0.073 0.000 0.245 131 A C 0.977 178.535 177.584 -0.043 0.000 1.072 131 A CA 1.199 53.213 52.037 -0.038 0.000 0.761 131 A CB 0.473 19.455 19.000 -0.031 0.000 1.004 131 A HN 1.668 nan 8.150 nan 0.000 0.499 132 S N 1.608 117.297 115.700 -0.018 0.000 2.576 132 S HA 0.215 4.641 4.470 -0.073 0.000 0.276 132 S C 0.787 175.358 174.600 -0.048 0.000 1.339 132 S CA -0.238 57.949 58.200 -0.022 0.000 1.039 132 S CB 0.863 64.071 63.200 0.014 0.000 0.902 132 S HN 0.840 nan 8.310 nan 0.000 0.516 133 V N 5.144 125.012 119.914 -0.077 0.000 3.660 133 V HA 0.235 4.311 4.120 -0.073 0.000 0.276 133 V C 1.471 177.486 176.094 -0.132 0.000 1.317 133 V CA 0.518 62.742 62.300 -0.128 0.000 1.097 133 V CB -0.274 31.456 31.823 -0.155 0.000 0.863 133 V HN 0.800 nan 8.190 nan 0.000 0.438 134 R N 0.070 120.536 120.500 -0.057 0.000 2.507 134 R HA 0.292 4.588 4.340 -0.073 0.000 0.298 134 R C -0.232 176.208 176.300 0.234 0.000 0.999 134 R CA -0.323 55.810 56.100 0.056 0.000 1.082 134 R CB 0.282 30.629 30.300 0.078 0.000 1.246 134 R HN 0.244 nan 8.270 nan 0.000 0.553 135 I N 2.392 123.058 120.570 0.160 0.000 2.598 135 I HA 0.008 4.134 4.170 -0.073 0.000 0.284 135 I C 0.522 176.823 176.117 0.308 0.000 1.140 135 I CA 0.081 61.509 61.300 0.213 0.000 1.420 135 I CB 0.094 38.210 38.000 0.193 0.000 1.387 135 I HN -0.056 nan 8.210 nan 0.000 0.553 136 K N 5.374 125.927 120.400 0.255 0.000 2.227 136 K HA 0.188 4.464 4.320 -0.073 0.000 0.280 136 K C -0.046 176.634 176.600 0.133 0.000 1.041 136 K CA -0.680 55.747 56.287 0.233 0.000 0.905 136 K CB 1.089 33.671 32.500 0.137 0.000 1.068 136 K HN 0.543 nan 8.250 nan 0.000 0.470 137 D N 2.003 122.461 120.400 0.097 0.000 2.440 137 D HA 0.039 4.635 4.640 -0.073 0.000 0.269 137 D C 0.757 177.030 176.300 -0.046 0.000 1.249 137 D CA -0.364 53.612 54.000 -0.040 0.000 1.055 137 D CB 0.516 41.207 40.800 -0.181 0.000 1.104 137 D HN 0.053 nan 8.370 nan 0.000 0.561 138 K N -0.847 119.490 120.400 -0.105 0.000 2.281 138 K HA -0.058 4.218 4.320 -0.073 0.000 0.203 138 K C 1.285 177.574 176.600 -0.518 0.000 1.046 138 K CA 0.809 56.905 56.287 -0.319 0.000 0.938 138 K CB -0.481 31.748 32.500 -0.452 0.000 0.737 138 K HN 0.456 nan 8.250 nan 0.000 0.458 139 F N 0.648 120.551 119.950 -0.079 0.000 2.641 139 F HA 0.177 4.660 4.527 -0.074 0.000 0.302 139 F C 0.132 175.874 175.800 -0.098 0.000 1.098 139 F CA -0.508 57.439 58.000 -0.088 0.000 1.318 139 F CB -0.121 38.822 39.000 -0.095 0.000 1.035 139 F HN -0.031 nan 8.300 nan 0.000 0.551 140 N N 1.281 119.995 118.700 0.023 0.000 2.776 140 N HA -0.215 4.481 4.740 -0.073 0.000 0.249 140 N C -0.467 175.039 175.510 -0.007 0.000 1.111 140 N CA 0.594 53.652 53.050 0.013 0.000 0.711 140 N CB -1.402 37.074 38.487 -0.019 0.000 1.065 140 N HN 0.456 nan 8.380 nan 0.000 0.556 141 Q N -0.020 119.783 119.800 0.004 0.000 2.266 141 Q HA 0.715 5.011 4.340 -0.073 0.000 0.261 141 Q C 0.779 176.989 176.000 0.349 0.000 0.985 141 Q CA -0.761 54.976 55.803 -0.110 0.000 0.873 141 Q CB 1.889 30.538 28.738 -0.148 0.000 1.306 141 Q HN 0.479 nan 8.270 nan 0.000 0.447 142 I N -1.808 119.064 120.570 0.505 0.000 3.076 142 I HA 0.498 4.624 4.170 -0.073 0.000 0.313 142 I C -2.122 174.007 176.117 0.021 0.000 1.053 142 I CA -2.968 58.488 61.300 0.260 0.000 1.048 142 I CB 1.067 39.172 38.000 0.176 0.000 1.264 142 I HN 0.325 nan 8.210 nan 0.000 0.498 143 P HA -0.181 nan 4.420 nan 0.000 0.216 143 P C 1.791 179.029 177.300 -0.104 0.000 1.150 143 P CA 1.061 63.997 63.100 -0.273 0.000 0.843 143 P CB 0.060 31.561 31.700 -0.331 0.000 0.787 144 L N -0.966 120.183 121.223 -0.123 0.000 2.081 144 L HA -0.225 4.071 4.340 -0.073 0.000 0.212 144 L C 2.060 178.864 176.870 -0.110 0.000 1.080 144 L CA 2.044 56.799 54.840 -0.141 0.000 0.754 144 L CB -1.435 40.495 42.059 -0.214 0.000 0.893 144 L HN 0.060 nan 8.230 nan 0.000 0.433 145 H N -0.971 118.067 119.070 -0.055 0.000 2.387 145 H HA -0.124 4.388 4.556 -0.073 0.000 0.299 145 H C 2.385 177.605 175.328 -0.179 0.000 1.099 145 H CA 2.065 58.044 56.048 -0.115 0.000 1.315 145 H CB 0.015 29.694 29.762 -0.138 0.000 1.380 145 H HN 0.282 nan 8.280 nan 0.000 0.513 146 R N -0.172 120.338 120.500 0.017 0.000 2.073 146 R HA 0.048 4.344 4.340 -0.073 0.000 0.229 146 R C 2.514 178.799 176.300 -0.026 0.000 1.120 146 R CA 0.890 56.985 56.100 -0.008 0.000 0.967 146 R CB -0.089 30.227 30.300 0.028 0.000 0.862 146 R HN 0.284 nan 8.270 nan 0.000 0.436 147 A N 0.907 123.701 122.820 -0.043 0.000 1.933 147 A HA -0.122 4.154 4.320 -0.073 0.000 0.218 147 A C 2.272 179.821 177.584 -0.059 0.000 1.175 147 A CA 1.769 53.771 52.037 -0.058 0.000 0.628 147 A CB -0.639 18.321 19.000 -0.066 0.000 0.814 147 A HN 0.400 nan 8.150 nan 0.000 0.444 148 A N 0.112 122.917 122.820 -0.024 0.000 1.897 148 A HA -0.024 4.252 4.320 -0.073 0.000 0.215 148 A C 2.504 180.131 177.584 0.073 0.000 1.181 148 A CA 2.048 54.099 52.037 0.023 0.000 0.620 148 A CB -0.895 18.151 19.000 0.076 0.000 0.821 148 A HN 0.993 nan 8.150 nan 0.000 0.443 149 S N 0.249 116.020 115.700 0.118 0.000 2.402 149 S HA -0.115 4.312 4.470 -0.073 0.000 0.229 149 S C 1.661 176.338 174.600 0.128 0.000 1.021 149 S CA 1.529 59.860 58.200 0.217 0.000 0.974 149 S CB -1.010 62.324 63.200 0.223 0.000 0.800 149 S HN 1.047 nan 8.310 nan 0.000 0.484 150 V N -1.891 117.999 119.914 -0.040 0.000 3.541 150 V HA 0.545 4.621 4.120 -0.073 0.000 0.267 150 V C 1.650 177.454 176.094 -0.484 0.000 1.213 150 V CA 0.301 62.525 62.300 -0.125 0.000 1.149 150 V CB -1.294 30.468 31.823 -0.100 0.000 0.822 150 V HN 0.849 nan 8.190 nan 0.000 0.462 151 G N 0.904 109.301 108.800 -0.672 0.000 2.160 151 G HA2 -0.291 3.625 3.960 -0.073 0.000 0.251 151 G HA3 -0.291 3.625 3.960 -0.073 0.000 0.251 151 G C 0.311 175.003 174.900 -0.347 0.000 1.008 151 G CA 0.596 45.171 45.100 -0.875 0.000 0.724 151 G HN 1.266 nan 8.290 nan 0.000 0.514 152 S N 0.022 115.601 115.700 -0.203 0.000 2.430 152 S HA 0.465 4.891 4.470 -0.073 0.000 0.282 152 S C 1.804 176.380 174.600 -0.042 0.000 1.186 152 S CA -0.649 57.492 58.200 -0.098 0.000 1.060 152 S CB 0.333 63.492 63.200 -0.068 0.000 0.966 152 S HN 0.258 nan 8.310 nan 0.000 0.501 153 L N 5.659 126.872 121.223 -0.018 0.000 2.093 153 L HA 0.062 4.358 4.340 -0.073 0.000 0.208 153 L C 2.414 179.307 176.870 0.038 0.000 1.085 153 L CA 1.652 56.508 54.840 0.026 0.000 0.755 153 L CB -1.380 40.700 42.059 0.034 0.000 0.904 153 L HN 0.715 nan 8.230 nan 0.000 0.435 154 K N -0.568 119.839 120.400 0.011 0.000 2.032 154 K HA -0.184 4.092 4.320 -0.073 0.000 0.209 154 K C 2.008 178.707 176.600 0.165 0.000 1.048 154 K CA 1.140 57.437 56.287 0.017 0.000 0.927 154 K CB 0.047 32.486 32.500 -0.103 0.000 0.712 154 K HN 0.100 nan 8.250 nan 0.000 0.441 155 L N 1.142 122.445 121.223 0.135 0.000 2.109 155 L HA -0.073 4.223 4.340 -0.073 0.000 0.207 155 L C 2.176 179.054 176.870 0.012 0.000 1.086 155 L CA 1.347 56.255 54.840 0.112 0.000 0.760 155 L CB -0.770 41.316 42.059 0.045 0.000 0.910 155 L HN 0.279 nan 8.230 nan 0.000 0.437 156 I N 0.271 120.834 120.570 -0.012 0.000 2.208 156 I HA -0.332 3.794 4.170 -0.073 0.000 0.245 156 I C 2.472 178.489 176.117 -0.166 0.000 1.097 156 I CA 1.556 62.808 61.300 -0.080 0.000 1.363 156 I CB -0.188 37.802 38.000 -0.016 0.000 1.051 156 I HN 0.403 nan 8.210 nan 0.000 0.413 157 E N 1.122 121.310 120.200 -0.021 0.000 2.152 157 E HA -0.242 4.064 4.350 -0.073 0.000 0.192 157 E C 2.212 178.794 176.600 -0.031 0.000 0.983 157 E CA 0.903 57.306 56.400 0.005 0.000 0.818 157 E CB -0.431 29.377 29.700 0.179 0.000 0.758 157 E HN 0.371 nan 8.360 nan 0.000 0.467 158 L N 1.086 122.332 121.223 0.037 0.000 2.027 158 L HA -0.074 4.223 4.340 -0.073 0.000 0.206 158 L C 2.210 179.019 176.870 -0.102 0.000 1.074 158 L CA 1.606 56.457 54.840 0.018 0.000 0.745 158 L CB -0.352 41.728 42.059 0.036 0.000 0.898 158 L HN 0.212 nan 8.230 nan 0.000 0.433 159 L N -1.441 119.694 121.223 -0.147 0.000 2.056 159 L HA -0.230 4.066 4.340 -0.073 0.000 0.207 159 L C 2.451 179.164 176.870 -0.262 0.000 1.078 159 L CA 1.299 56.022 54.840 -0.196 0.000 0.749 159 L CB -0.614 41.328 42.059 -0.196 0.000 0.901 159 L HN 0.380 nan 8.230 nan 0.000 0.433 160 C N -0.775 118.280 119.300 -0.408 0.000 2.512 160 C HA 0.136 4.552 4.460 -0.073 0.000 0.276 160 C C 2.436 177.195 174.990 -0.386 0.000 1.368 160 C CA 0.183 58.861 59.018 -0.566 0.000 1.755 160 C CB -1.087 25.902 27.740 -1.251 0.000 2.008 160 C HN 0.635 nan 8.230 nan 0.000 0.511 161 G N 0.072 108.714 108.800 -0.263 0.000 2.542 161 G HA2 0.061 3.977 3.960 -0.073 0.000 0.211 161 G HA3 0.061 3.977 3.960 -0.073 0.000 0.211 161 G C 1.408 176.286 174.900 -0.037 0.000 1.702 161 G CA -0.024 45.059 45.100 -0.028 0.000 0.935 161 G HN 0.305 nan 8.290 nan 0.000 0.509 162 L N 0.922 122.128 121.223 -0.028 0.000 2.034 162 L HA -0.131 4.165 4.340 -0.073 0.000 0.217 162 L C 2.682 179.512 176.870 -0.068 0.000 1.077 162 L CA 2.324 57.142 54.840 -0.038 0.000 0.769 162 L CB -0.780 41.255 42.059 -0.041 0.000 0.890 162 L HN 0.407 nan 8.230 nan 0.000 0.435 163 G N -1.393 107.346 108.800 -0.100 0.000 2.650 163 G HA2 -0.177 3.739 3.960 -0.073 0.000 0.214 163 G HA3 -0.177 3.739 3.960 -0.073 0.000 0.214 163 G C 0.762 175.589 174.900 -0.122 0.000 1.136 163 G CA 0.157 45.187 45.100 -0.117 0.000 0.789 163 G HN 0.351 nan 8.290 nan 0.000 0.536 164 K N 0.260 120.589 120.400 -0.118 0.000 3.156 164 K HA -0.168 4.108 4.320 -0.073 0.000 0.266 164 K C 0.672 177.175 176.600 -0.162 0.000 0.966 164 K CA 0.663 56.885 56.287 -0.109 0.000 0.719 164 K CB -1.960 30.499 32.500 -0.069 0.000 1.333 164 K HN 0.368 nan 8.250 nan 0.000 0.468 165 S N -0.326 115.243 115.700 -0.219 0.000 2.573 165 S HA 0.552 4.978 4.470 -0.073 0.000 0.277 165 S C 0.526 174.918 174.600 -0.346 0.000 1.346 165 S CA -0.172 57.853 58.200 -0.290 0.000 1.034 165 S CB 0.534 63.555 63.200 -0.299 0.000 0.879 165 S HN 0.482 nan 8.310 nan 0.000 0.528 166 A N 2.398 124.885 122.820 -0.556 0.000 2.407 166 A HA 0.458 4.734 4.320 -0.073 0.000 0.248 166 A C 1.052 178.325 177.584 -0.519 0.000 1.082 166 A CA -0.080 51.544 52.037 -0.689 0.000 0.785 166 A CB 0.249 18.263 19.000 -1.642 0.000 1.020 166 A HN 1.527 nan 8.150 nan 0.000 0.489 167 V N -1.325 118.405 119.914 -0.306 0.000 3.548 167 V HA 0.204 4.280 4.120 -0.073 0.000 0.279 167 V C 0.607 176.675 176.094 -0.043 0.000 1.446 167 V CA 0.929 63.134 62.300 -0.160 0.000 1.023 167 V CB -0.820 30.972 31.823 -0.052 0.000 0.820 167 V HN 0.778 nan 8.190 nan 0.000 0.438 168 N N -0.894 117.823 118.700 0.029 0.000 2.187 168 N HA 0.185 4.881 4.740 -0.073 0.000 0.212 168 N C -0.470 175.250 175.510 0.349 0.000 1.152 168 N CA -0.491 52.665 53.050 0.176 0.000 0.872 168 N CB 0.236 38.827 38.487 0.172 0.000 1.025 168 N HN 0.418 nan 8.380 nan 0.000 0.514 169 W N 2.567 123.921 121.300 0.091 0.000 2.210 169 W HA 0.177 4.793 4.660 -0.074 0.000 0.330 169 W C 0.543 177.205 176.519 0.238 0.000 1.334 169 W CA -0.708 56.725 57.345 0.147 0.000 1.227 169 W CB -0.014 29.549 29.460 0.173 0.000 1.178 169 W HN 0.032 nan 8.180 nan 0.000 0.560 170 Q N 2.068 122.091 119.800 0.372 0.000 2.245 170 Q HA 0.202 4.498 4.340 -0.073 0.000 0.256 170 Q C 0.113 176.238 176.000 0.209 0.000 0.942 170 Q CA -0.869 55.105 55.803 0.287 0.000 0.896 170 Q CB 1.709 30.523 28.738 0.127 0.000 1.272 170 Q HN 0.411 nan 8.270 nan 0.000 0.442 171 D N 0.850 121.352 120.400 0.170 0.000 2.478 171 D HA 0.075 4.671 4.640 -0.073 0.000 0.269 171 D C 0.561 176.866 176.300 0.009 0.000 1.232 171 D CA -0.558 53.448 54.000 0.011 0.000 1.059 171 D CB 0.677 41.415 40.800 -0.104 0.000 1.104 171 D HN 0.112 nan 8.370 nan 0.000 0.566 172 K N -0.852 119.550 120.400 0.003 0.000 2.286 172 K HA -0.206 4.070 4.320 -0.073 0.000 0.203 172 K C 1.570 178.152 176.600 -0.030 0.000 1.045 172 K CA 1.090 57.374 56.287 -0.005 0.000 0.935 172 K CB -0.239 32.280 32.500 0.032 0.000 0.737 172 K HN 0.664 nan 8.250 nan 0.000 0.460 173 Q N -0.541 119.211 119.800 -0.080 0.000 2.392 173 Q HA 0.010 4.306 4.340 -0.073 0.000 0.203 173 Q C 0.429 176.373 176.000 -0.093 0.000 0.917 173 Q CA 0.755 56.449 55.803 -0.182 0.000 0.939 173 Q CB 0.480 28.936 28.738 -0.469 0.000 1.063 173 Q HN 0.359 nan 8.270 nan 0.000 0.516 174 G N 0.444 109.234 108.800 -0.016 0.000 2.141 174 G HA2 -0.187 3.729 3.960 -0.073 0.000 0.231 174 G HA3 -0.187 3.729 3.960 -0.073 0.000 0.231 174 G C -0.818 174.049 174.900 -0.054 0.000 0.984 174 G CA 0.043 45.145 45.100 0.004 0.000 0.660 174 G HN 0.198 nan 8.290 nan 0.000 0.525 175 W N 1.889 122.994 121.300 -0.326 0.000 2.390 175 W HA 0.671 5.287 4.660 -0.073 0.000 0.312 175 W C 1.075 177.650 176.519 0.093 0.000 1.123 175 W CA -0.393 56.691 57.345 -0.435 0.000 1.202 175 W CB 0.867 30.195 29.460 -0.220 0.000 1.251 175 W HN 0.407 nan 8.180 nan 0.000 0.511 176 T N 0.345 115.075 114.554 0.293 0.000 2.824 176 T HA 0.318 4.624 4.350 -0.073 0.000 0.277 176 T C -1.839 173.108 174.700 0.412 0.000 0.975 176 T CA -1.661 60.673 62.100 0.392 0.000 0.966 176 T CB 1.529 70.581 68.868 0.306 0.000 1.054 176 T HN 0.045 nan 8.240 nan 0.000 0.533 177 P HA -0.045 nan 4.420 nan 0.000 0.216 177 P C 1.720 179.153 177.300 0.222 0.000 1.150 177 P CA 0.313 63.452 63.100 0.064 0.000 0.837 177 P CB -0.095 31.500 31.700 -0.176 0.000 0.786 178 L N -1.333 119.992 121.223 0.170 0.000 2.013 178 L HA -0.172 4.124 4.340 -0.073 0.000 0.212 178 L C 2.127 178.981 176.870 -0.026 0.000 1.073 178 L CA 1.864 56.743 54.840 0.066 0.000 0.753 178 L CB -1.459 40.639 42.059 0.065 0.000 0.890 178 L HN -0.123 nan 8.230 nan 0.000 0.432 179 F N -0.620 119.236 119.950 -0.157 0.000 2.154 179 F HA -0.308 4.175 4.527 -0.074 0.000 0.301 179 F C 2.636 178.161 175.800 -0.458 0.000 1.087 179 F CA 1.935 59.638 58.000 -0.496 0.000 1.274 179 F CB -0.379 38.195 39.000 -0.710 0.000 1.009 179 F HN 0.305 nan 8.300 nan 0.000 0.485 180 H N -1.035 118.170 119.070 0.225 0.000 2.363 180 H HA -0.039 4.473 4.556 -0.073 0.000 0.301 180 H C 2.351 177.786 175.328 0.178 0.000 1.074 180 H CA 1.227 57.471 56.048 0.328 0.000 1.354 180 H CB -0.568 29.428 29.762 0.389 0.000 1.397 180 H HN 0.300 nan 8.280 nan 0.000 0.516 181 A N 1.229 124.177 122.820 0.214 0.000 1.883 181 A HA -0.129 4.147 4.320 -0.073 0.000 0.217 181 A C 2.654 180.273 177.584 0.059 0.000 1.186 181 A CA 1.191 53.337 52.037 0.182 0.000 0.624 181 A CB -0.875 18.184 19.000 0.099 0.000 0.822 181 A HN 0.262 nan 8.150 nan 0.000 0.444 182 L N -0.967 120.172 121.223 -0.139 0.000 2.109 182 L HA -0.105 4.191 4.340 -0.073 0.000 0.207 182 L C 2.986 179.745 176.870 -0.187 0.000 1.086 182 L CA 0.833 55.526 54.840 -0.245 0.000 0.760 182 L CB -0.481 41.291 42.059 -0.478 0.000 0.910 182 L HN 0.418 nan 8.230 nan 0.000 0.437 183 A N -0.525 122.193 122.820 -0.170 0.000 2.070 183 A HA -0.149 4.127 4.320 -0.073 0.000 0.220 183 A C 1.917 179.510 177.584 0.015 0.000 1.159 183 A CA 1.279 53.277 52.037 -0.065 0.000 0.656 183 A CB -0.231 18.802 19.000 0.055 0.000 0.800 183 A HN 0.424 nan 8.150 nan 0.000 0.453 184 E N -1.409 118.799 120.200 0.014 0.000 2.501 184 E HA 0.276 4.582 4.350 -0.073 0.000 0.200 184 E C 0.799 177.174 176.600 -0.376 0.000 1.016 184 E CA 0.241 56.602 56.400 -0.064 0.000 0.921 184 E CB 0.047 29.824 29.700 0.128 0.000 1.034 184 E HN 0.686 nan 8.360 nan 0.000 0.468 185 G N 2.125 110.767 108.800 -0.263 0.000 2.160 185 G HA2 -0.282 3.634 3.960 -0.073 0.000 0.251 185 G HA3 -0.282 3.634 3.960 -0.073 0.000 0.251 185 G C -0.197 174.518 174.900 -0.309 0.000 1.008 185 G CA 0.198 45.137 45.100 -0.268 0.000 0.724 185 G HN 0.466 nan 8.290 nan 0.000 0.514 186 H N -0.099 118.981 119.070 0.018 0.000 2.726 186 H HA 0.457 4.969 4.556 -0.074 0.000 0.244 186 H C 1.834 177.212 175.328 0.084 0.000 1.669 186 H CA 0.116 56.188 56.048 0.040 0.000 1.293 186 H CB 0.698 30.484 29.762 0.040 0.000 1.640 186 H HN 0.250 nan 8.280 nan 0.000 0.553 187 G N 1.481 110.415 108.800 0.224 0.000 2.446 187 G HA2 -0.324 3.592 3.960 -0.073 0.000 0.217 187 G HA3 -0.324 3.592 3.960 -0.073 0.000 0.217 187 G C 1.152 176.393 174.900 0.568 0.000 1.168 187 G CA 0.941 46.317 45.100 0.460 0.000 0.771 187 G HN 0.455 nan 8.290 nan 0.000 0.551 188 D N 0.557 121.232 120.400 0.458 0.000 2.178 188 D HA 0.101 4.697 4.640 -0.073 0.000 0.202 188 D C 2.726 179.169 176.300 0.238 0.000 0.974 188 D CA 1.106 55.325 54.000 0.366 0.000 0.841 188 D CB -0.159 40.776 40.800 0.226 0.000 0.953 188 D HN 0.339 nan 8.370 nan 0.000 0.478 189 A N 0.676 123.615 122.820 0.198 0.000 1.930 189 A HA 0.064 4.340 4.320 -0.073 0.000 0.217 189 A C 2.233 179.908 177.584 0.153 0.000 1.175 189 A CA 1.673 53.795 52.037 0.142 0.000 0.627 189 A CB -0.772 18.282 19.000 0.089 0.000 0.815 189 A HN 0.224 nan 8.150 nan 0.000 0.443 190 A N 0.098 123.009 122.820 0.151 0.000 1.851 190 A HA -0.067 4.209 4.320 -0.073 0.000 0.216 190 A C 2.393 180.151 177.584 0.290 0.000 1.195 190 A CA 2.480 54.577 52.037 0.101 0.000 0.622 190 A CB -1.398 17.510 19.000 -0.153 0.000 0.831 190 A HN 1.238 nan 8.150 nan 0.000 0.444 191 V N -1.324 118.784 119.914 0.323 0.000 2.490 191 V HA -0.182 3.894 4.120 -0.073 0.000 0.250 191 V C 2.255 178.431 176.094 0.137 0.000 1.061 191 V CA 2.225 64.651 62.300 0.210 0.000 1.064 191 V CB -0.877 30.953 31.823 0.012 0.000 0.670 191 V HN 0.401 nan 8.190 nan 0.000 0.461 192 L N 0.011 121.324 121.223 0.150 0.000 2.046 192 L HA -0.064 4.232 4.340 -0.073 0.000 0.208 192 L C 2.336 179.309 176.870 0.171 0.000 1.077 192 L CA 2.151 57.067 54.840 0.126 0.000 0.747 192 L CB -0.607 41.550 42.059 0.163 0.000 0.896 192 L HN 0.345 nan 8.230 nan 0.000 0.432 193 L N -1.818 119.539 121.223 0.222 0.000 2.046 193 L HA -0.213 4.083 4.340 -0.073 0.000 0.208 193 L C 2.342 179.337 176.870 0.207 0.000 1.077 193 L CA 1.164 56.156 54.840 0.254 0.000 0.747 193 L CB -0.569 41.598 42.059 0.181 0.000 0.896 193 L HN 0.136 nan 8.230 nan 0.000 0.432 194 V N -0.580 119.454 119.914 0.199 0.000 2.255 194 V HA -0.213 3.863 4.120 -0.073 0.000 0.243 194 V C 2.368 178.504 176.094 0.069 0.000 1.038 194 V CA 1.655 64.059 62.300 0.174 0.000 1.008 194 V CB -0.463 31.496 31.823 0.226 0.000 0.645 194 V HN 0.404 nan 8.190 nan 0.000 0.449 195 E N 0.079 120.288 120.200 0.015 0.000 2.058 195 E HA -0.287 4.019 4.350 -0.073 0.000 0.194 195 E C 2.215 178.747 176.600 -0.112 0.000 0.997 195 E CA 1.639 58.009 56.400 -0.050 0.000 0.801 195 E CB -0.101 29.560 29.700 -0.065 0.000 0.746 195 E HN 0.472 nan 8.360 nan 0.000 0.450 196 K N -0.421 119.854 120.400 -0.209 0.000 2.242 196 K HA -0.018 4.258 4.320 -0.073 0.000 0.200 196 K C 0.671 176.900 176.600 -0.619 0.000 1.050 196 K CA 0.416 56.418 56.287 -0.476 0.000 0.981 196 K CB 0.395 32.460 32.500 -0.724 0.000 0.795 196 K HN 0.061 nan 8.250 nan 0.000 0.477 197 Y N -0.219 120.090 120.300 0.015 0.000 2.660 197 Y HA 0.316 4.822 4.550 -0.073 0.000 0.254 197 Y C 0.684 176.587 175.900 0.005 0.000 1.176 197 Y CA -0.244 57.858 58.100 0.003 0.000 1.195 197 Y CB 1.065 39.520 38.460 -0.007 0.000 1.190 197 Y HN 0.192 nan 8.280 nan 0.000 0.535 198 G N 0.983 109.834 108.800 0.086 0.000 2.273 198 G HA2 -0.183 3.733 3.960 -0.073 0.000 0.280 198 G HA3 -0.183 3.733 3.960 -0.073 0.000 0.280 198 G C 0.322 175.271 174.900 0.082 0.000 1.047 198 G CA 0.126 45.266 45.100 0.067 0.000 0.869 198 G HN 0.672 nan 8.290 nan 0.000 0.502 199 A N -0.284 122.607 122.820 0.119 0.000 2.440 199 A HA 0.588 4.864 4.320 -0.073 0.000 0.251 199 A C 0.601 178.257 177.584 0.119 0.000 1.089 199 A CA -0.005 52.108 52.037 0.127 0.000 0.779 199 A CB 0.398 19.497 19.000 0.165 0.000 1.022 199 A HN 0.578 nan 8.150 nan 0.000 0.492 200 E N 0.728 120.976 120.200 0.080 0.000 2.331 200 E HA 0.290 4.596 4.350 -0.073 0.000 0.272 200 E C -0.852 175.795 176.600 0.078 0.000 1.036 200 E CA -0.132 56.258 56.400 -0.018 0.000 0.864 200 E CB 0.594 30.283 29.700 -0.019 0.000 1.035 200 E HN 0.763 nan 8.360 nan 0.000 0.408 201 Y N 0.001 120.371 120.300 0.117 0.000 2.660 201 Y HA 0.279 4.784 4.550 -0.073 0.000 0.254 201 Y C 0.226 176.179 175.900 0.089 0.000 1.176 201 Y CA -0.705 57.469 58.100 0.123 0.000 1.195 201 Y CB -0.160 38.422 38.460 0.203 0.000 1.190 201 Y HN 0.382 nan 8.280 nan 0.000 0.535 202 D N -0.226 120.185 120.400 0.018 0.000 2.407 202 D HA 0.105 4.701 4.640 -0.073 0.000 0.208 202 D C 0.237 176.608 176.300 0.118 0.000 1.083 202 D CA 0.004 54.041 54.000 0.062 0.000 0.844 202 D CB -0.025 40.746 40.800 -0.047 0.000 0.967 202 D HN 0.339 nan 8.370 nan 0.000 0.506 203 L N 1.288 122.613 121.223 0.171 0.000 2.461 203 L HA 0.314 4.610 4.340 -0.073 0.000 0.272 203 L C 0.436 177.485 176.870 0.298 0.000 1.197 203 L CA -0.822 54.139 54.840 0.202 0.000 0.836 203 L CB 1.083 43.270 42.059 0.213 0.000 1.105 203 L HN 0.017 nan 8.230 nan 0.000 0.477 204 V N -1.413 118.627 119.914 0.210 0.000 2.628 204 V HA 0.512 4.588 4.120 -0.073 0.000 0.306 204 V C -0.428 175.743 176.094 0.129 0.000 1.045 204 V CA -0.994 61.452 62.300 0.243 0.000 0.905 204 V CB 1.749 33.669 31.823 0.161 0.000 0.997 204 V HN 0.803 nan 8.190 nan 0.000 0.436 205 D N 2.478 122.960 120.400 0.137 0.000 2.440 205 D HA 0.141 4.737 4.640 -0.073 0.000 0.269 205 D C 0.692 177.050 176.300 0.096 0.000 1.249 205 D CA -0.082 53.940 54.000 0.037 0.000 1.055 205 D CB 0.093 40.991 40.800 0.165 0.000 1.104 205 D HN 0.616 nan 8.370 nan 0.000 0.561 206 N N -1.286 117.467 118.700 0.088 0.000 2.520 206 N HA -0.078 4.618 4.740 -0.073 0.000 0.185 206 N C 0.633 176.191 175.510 0.079 0.000 1.068 206 N CA 0.457 53.545 53.050 0.065 0.000 0.911 206 N CB 0.095 38.603 38.487 0.035 0.000 0.961 206 N HN 0.286 nan 8.380 nan 0.000 0.446 207 K N -0.148 120.323 120.400 0.118 0.000 2.498 207 K HA 0.168 4.444 4.320 -0.073 0.000 0.207 207 K C 0.796 177.464 176.600 0.112 0.000 1.033 207 K CA 0.044 56.396 56.287 0.110 0.000 1.138 207 K CB 0.890 33.467 32.500 0.129 0.000 0.860 207 K HN 0.157 nan 8.250 nan 0.000 0.490 208 G N 1.325 110.193 108.800 0.114 0.000 2.245 208 G HA2 -0.367 3.549 3.960 -0.073 0.000 0.264 208 G HA3 -0.367 3.549 3.960 -0.073 0.000 0.264 208 G C 0.377 175.358 174.900 0.135 0.000 0.985 208 G CA 0.337 45.503 45.100 0.109 0.000 0.625 208 G HN 0.504 nan 8.290 nan 0.000 0.536 209 A N 0.021 122.945 122.820 0.175 0.000 2.425 209 A HA 0.632 4.908 4.320 -0.073 0.000 0.242 209 A C 0.609 178.346 177.584 0.255 0.000 1.077 209 A CA 0.703 52.846 52.037 0.176 0.000 0.781 209 A CB 0.398 19.509 19.000 0.185 0.000 1.020 209 A HN 0.465 nan 8.150 nan 0.000 0.494 210 K N 0.595 121.052 120.400 0.096 0.000 2.139 210 K HA 0.532 4.808 4.320 -0.073 0.000 0.243 210 K C 1.289 177.543 176.600 -0.577 0.000 0.983 210 K CA -0.049 56.248 56.287 0.016 0.000 0.890 210 K CB 1.440 33.951 32.500 0.018 0.000 1.090 210 K HN 0.695 nan 8.250 nan 0.000 0.445 211 A N 1.451 123.582 122.820 -1.148 0.000 1.948 211 A HA -0.235 4.041 4.320 -0.073 0.000 0.220 211 A C 1.854 178.918 177.584 -0.867 0.000 1.177 211 A CA 2.119 53.109 52.037 -1.745 0.000 0.636 211 A CB -0.706 17.596 19.000 -1.163 0.000 0.815 211 A HN 0.926 nan 8.150 nan 0.000 0.449 212 E N -0.661 119.268 120.200 -0.452 0.000 2.338 212 E HA -0.181 4.125 4.350 -0.073 0.000 0.197 212 E C 0.362 176.826 176.600 -0.227 0.000 1.007 212 E CA 1.175 57.414 56.400 -0.267 0.000 0.849 212 E CB -0.323 29.343 29.700 -0.058 0.000 0.774 212 E HN 0.547 nan 8.360 nan 0.000 0.506 213 D N 1.311 121.567 120.400 -0.240 0.000 2.349 213 D HA -0.037 4.559 4.640 -0.073 0.000 0.215 213 D C 1.607 177.816 176.300 -0.151 0.000 1.016 213 D CA 0.819 54.734 54.000 -0.143 0.000 0.870 213 D CB 1.110 41.869 40.800 -0.069 0.000 0.917 213 D HN 0.292 nan 8.370 nan 0.000 0.524 214 V N -2.244 117.500 119.914 -0.283 0.000 3.319 214 V HA 0.520 4.596 4.120 -0.073 0.000 0.317 214 V C 0.795 176.750 176.094 -0.232 0.000 1.411 214 V CA -0.633 61.525 62.300 -0.238 0.000 1.112 214 V CB -0.300 31.270 31.823 -0.422 0.000 1.031 214 V HN -0.042 nan 8.190 nan 0.000 0.448 215 A N 0.623 123.308 122.820 -0.225 0.000 2.531 215 A HA 0.372 4.648 4.320 -0.073 0.000 0.236 215 A C 1.191 178.716 177.584 -0.098 0.000 1.062 215 A CA 0.338 52.268 52.037 -0.179 0.000 0.760 215 A CB 0.301 19.213 19.000 -0.147 0.000 0.995 215 A HN 0.569 nan 8.150 nan 0.000 0.501 216 L N 1.921 123.092 121.223 -0.085 0.000 1.997 216 L HA -0.136 4.160 4.340 -0.073 0.000 0.216 216 L C 1.034 177.882 176.870 -0.037 0.000 1.074 216 L CA 2.584 57.393 54.840 -0.052 0.000 0.763 216 L CB -0.539 41.479 42.059 -0.069 0.000 0.890 216 L HN 0.961 nan 8.230 nan 0.000 0.434 217 N N -1.687 116.989 118.700 -0.038 0.000 2.494 217 N HA 0.085 4.782 4.740 -0.073 0.000 0.270 217 N C -1.057 174.443 175.510 -0.017 0.000 1.285 217 N CA -0.698 52.338 53.050 -0.024 0.000 0.812 217 N CB 1.204 39.679 38.487 -0.020 0.000 1.557 217 N HN -0.008 nan 8.380 nan 0.000 0.487 218 E N 0.421 120.615 120.200 -0.010 0.000 1.999 218 E HA -0.014 4.292 4.350 -0.073 0.000 0.296 218 E C 0.120 176.727 176.600 0.012 0.000 1.187 218 E CA 0.345 56.744 56.400 -0.001 0.000 1.229 218 E CB 0.017 29.715 29.700 -0.004 0.000 1.131 218 E HN 0.571 nan 8.360 nan 0.000 0.478 219 Q N 1.932 121.748 119.800 0.026 0.000 2.378 219 Q HA -0.028 4.268 4.340 -0.073 0.000 0.184 219 Q C 1.089 177.145 176.000 0.093 0.000 0.715 219 Q CA 0.493 56.321 55.803 0.041 0.000 0.903 219 Q CB 0.170 28.915 28.738 0.012 0.000 1.266 219 Q HN 0.398 nan 8.270 nan 0.000 0.415 220 V N 2.764 122.721 119.914 0.071 0.000 2.307 220 V HA -0.183 3.893 4.120 -0.073 0.000 0.245 220 V C 2.565 178.749 176.094 0.151 0.000 1.045 220 V CA 2.339 64.718 62.300 0.130 0.000 1.024 220 V CB -0.591 31.251 31.823 0.032 0.000 0.651 220 V HN 0.316 nan 8.190 nan 0.000 0.449 221 K N 0.450 120.885 120.400 0.059 0.000 2.020 221 K HA -0.298 3.978 4.320 -0.073 0.000 0.212 221 K C 2.267 178.915 176.600 0.079 0.000 1.050 221 K CA 2.229 58.541 56.287 0.043 0.000 0.929 221 K CB -0.201 32.296 32.500 -0.005 0.000 0.714 221 K HN 0.299 nan 8.250 nan 0.000 0.443 222 K N -0.235 120.207 120.400 0.070 0.000 2.032 222 K HA -0.185 4.091 4.320 -0.073 0.000 0.209 222 K C 1.985 178.631 176.600 0.078 0.000 1.048 222 K CA 1.813 58.132 56.287 0.054 0.000 0.927 222 K CB -0.375 32.158 32.500 0.054 0.000 0.712 222 K HN 0.203 nan 8.250 nan 0.000 0.441 223 F N 0.582 120.541 119.950 0.014 0.000 2.126 223 F HA -0.211 4.272 4.527 -0.073 0.000 0.299 223 F C 1.790 177.613 175.800 0.040 0.000 1.096 223 F CA 1.340 59.351 58.000 0.018 0.000 1.255 223 F CB -0.645 38.371 39.000 0.027 0.000 0.997 223 F HN 0.088 nan 8.300 nan 0.000 0.479 224 F N 0.771 120.491 119.950 -0.384 0.000 2.026 224 F HA -0.193 4.291 4.527 -0.073 0.000 0.296 224 F C 1.957 177.498 175.800 -0.431 0.000 1.133 224 F CA 1.776 59.484 58.000 -0.486 0.000 1.188 224 F CB -1.041 37.802 39.000 -0.260 0.000 0.968 224 F HN -0.037 nan 8.300 nan 0.000 0.476 225 L N 0.818 121.827 121.223 -0.356 0.000 2.081 225 L HA -0.279 4.017 4.340 -0.073 0.000 0.212 225 L C 1.900 178.527 176.870 -0.405 0.000 1.080 225 L CA 1.892 56.460 54.840 -0.453 0.000 0.754 225 L CB -1.569 40.359 42.059 -0.219 0.000 0.893 225 L HN 0.271 nan 8.230 nan 0.000 0.433 226 N N -0.799 117.716 118.700 -0.308 0.000 2.571 226 N HA -0.061 4.635 4.740 -0.073 0.000 0.189 226 N C 0.816 176.148 175.510 -0.297 0.000 1.154 226 N CA 0.140 53.049 53.050 -0.235 0.000 0.907 226 N CB 0.069 38.486 38.487 -0.116 0.000 0.977 226 N HN 0.429 nan 8.380 nan 0.000 0.449 227 N N -0.160 118.261 118.700 -0.465 0.000 2.113 227 N HA 0.035 4.731 4.740 -0.073 0.000 0.223 227 N C -0.078 175.176 175.510 -0.427 0.000 1.310 227 N CA 0.127 52.920 53.050 -0.429 0.000 0.896 227 N CB 1.412 39.570 38.487 -0.547 0.000 1.097 227 N HN -0.005 nan 8.380 nan 0.000 0.507 228 V N 0.000 119.566 119.914 -0.579 0.000 2.409 228 V HA 0.000 4.076 4.120 -0.073 0.000 0.244 228 V CA 0.000 62.001 62.300 -0.498 0.000 1.235 228 V CB 0.000 31.306 31.823 -0.862 0.000 1.184 228 V HN 0.000 nan 8.190 nan 0.000 0.556