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 2bz5_1_A DATA FIRST_RESID 16 DATA SEQUENCE EVETFAFQAE IAQLMSLIIN TFYSNKEIFL RELISNSSDA LDKIRYESLT DATA SEQUENCE DPSKLDSGKE LHINLIPNKQ DRTLTIVDTG IGMTKADLIN NLGTIAKSGT DATA SEQUENCE KAFMEALQAG ADISMIGQFG VGFYSAYLVA EKVTVITKHN DDEQYAWESS DATA SEQUENCE AGGSFTVRTD TGEPMGRGTK VILHLKEDQT EYLEERRIKE IVKKHSQFIG DATA SEQUENCE YPITLFVEKE 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 16 E HA 0.000 nan 4.350 nan 0.000 0.291 16 E C 0.000 176.628 176.600 0.046 0.000 1.382 16 E CA 0.000 56.419 56.400 0.032 0.000 0.976 16 E CB 0.000 29.711 29.700 0.018 0.000 0.812 17 V N 2.940 122.866 119.914 0.021 0.000 2.398 17 V HA 0.401 4.521 4.120 -0.000 0.000 0.286 17 V C -0.612 175.467 176.094 -0.024 0.000 1.026 17 V CA -0.308 62.006 62.300 0.023 0.000 0.868 17 V CB 1.337 33.162 31.823 0.004 0.000 0.982 17 V HN 0.194 nan 8.190 nan 0.000 0.443 18 E N 2.332 122.530 120.200 -0.004 0.000 2.179 18 E HA 0.528 4.878 4.350 -0.000 0.000 0.275 18 E C -0.712 175.730 176.600 -0.263 0.000 0.945 18 E CA -0.533 55.760 56.400 -0.179 0.000 0.792 18 E CB 1.911 31.509 29.700 -0.170 0.000 1.125 18 E HN 0.659 nan 8.360 nan 0.000 0.397 19 T N 3.003 117.268 114.554 -0.480 0.000 2.824 19 T HA 0.507 4.856 4.350 -0.000 0.000 0.280 19 T C -0.798 173.434 174.700 -0.781 0.000 0.995 19 T CA -0.493 61.333 62.100 -0.456 0.000 1.009 19 T CB 0.298 68.990 68.868 -0.294 0.000 0.955 19 T HN 0.195 nan 8.240 nan 0.000 0.452 20 F N 0.809 120.316 119.950 -0.738 0.000 2.593 20 F HA 0.710 5.237 4.527 -0.000 0.000 0.320 20 F C 0.381 175.695 175.800 -0.810 0.000 1.060 20 F CA -1.471 56.028 58.000 -0.835 0.000 0.940 20 F CB 1.266 39.525 39.000 -1.236 0.000 1.268 20 F HN 0.607 nan 8.300 nan 0.000 0.475 21 A N 1.497 124.168 122.820 -0.248 0.000 2.331 21 A HA 0.608 4.928 4.320 -0.000 0.000 0.283 21 A C -0.835 176.775 177.584 0.042 0.000 1.142 21 A CA -0.379 51.596 52.037 -0.103 0.000 0.812 21 A CB -0.164 18.841 19.000 0.009 0.000 1.074 21 A HN 0.519 nan 8.150 nan 0.000 0.497 22 F N 0.893 121.014 119.950 0.286 0.000 2.563 22 F HA 0.113 4.639 4.527 -0.000 0.000 0.363 22 F C 1.389 177.309 175.800 0.201 0.000 1.123 22 F CA 0.798 59.023 58.000 0.374 0.000 1.307 22 F CB 0.575 39.740 39.000 0.274 0.000 1.115 22 F HN 0.709 nan 8.300 nan 0.000 0.592 23 Q N 2.029 122.065 119.800 0.392 0.000 2.333 23 Q HA 0.055 4.395 4.340 -0.000 0.000 0.299 23 Q C 1.136 177.240 176.000 0.174 0.000 1.067 23 Q CA 0.214 56.152 55.803 0.224 0.000 0.943 23 Q CB 0.968 29.814 28.738 0.179 0.000 1.233 23 Q HN 0.899 nan 8.270 nan 0.000 0.401 24 A N 4.033 126.917 122.820 0.107 0.000 1.903 24 A HA -0.295 4.025 4.320 -0.000 0.000 0.219 24 A C 1.631 179.226 177.584 0.019 0.000 1.191 24 A CA 2.229 54.303 52.037 0.061 0.000 0.638 24 A CB -0.540 18.483 19.000 0.039 0.000 0.823 24 A HN 0.942 nan 8.150 nan 0.000 0.451 25 E N -0.338 119.869 120.200 0.013 0.000 2.153 25 E HA -0.120 4.229 4.350 -0.000 0.000 0.194 25 E C 1.838 178.389 176.600 -0.081 0.000 0.988 25 E CA 1.033 57.418 56.400 -0.026 0.000 0.811 25 E CB -0.171 29.525 29.700 -0.007 0.000 0.746 25 E HN 0.579 nan 8.360 nan 0.000 0.466 26 I N 0.626 121.152 120.570 -0.074 0.000 2.252 26 I HA -0.153 4.016 4.170 -0.000 0.000 0.245 26 I C 2.239 178.132 176.117 -0.374 0.000 1.102 26 I CA 1.201 62.357 61.300 -0.238 0.000 1.385 26 I CB -1.410 36.548 38.000 -0.070 0.000 1.064 26 I HN 0.064 nan 8.210 nan 0.000 0.414 27 A N 0.214 122.911 122.820 -0.204 0.000 1.933 27 A HA -0.232 4.087 4.320 -0.000 0.000 0.218 27 A C 2.257 179.722 177.584 -0.200 0.000 1.175 27 A CA 1.431 53.332 52.037 -0.227 0.000 0.628 27 A CB -0.594 18.401 19.000 -0.008 0.000 0.814 27 A HN 0.492 nan 8.150 nan 0.000 0.444 28 Q N -1.167 118.548 119.800 -0.141 0.000 2.119 28 Q HA -0.113 4.226 4.340 -0.000 0.000 0.201 28 Q C 2.070 177.977 176.000 -0.154 0.000 0.972 28 Q CA 1.376 57.106 55.803 -0.121 0.000 0.847 28 Q CB -0.297 28.388 28.738 -0.089 0.000 0.903 28 Q HN 0.603 nan 8.270 nan 0.000 0.433 29 L N 0.178 121.284 121.223 -0.195 0.000 2.027 29 L HA -0.142 4.197 4.340 -0.000 0.000 0.206 29 L C 1.997 178.739 176.870 -0.214 0.000 1.074 29 L CA 1.766 56.494 54.840 -0.187 0.000 0.745 29 L CB -0.340 41.589 42.059 -0.216 0.000 0.898 29 L HN 0.240 nan 8.230 nan 0.000 0.433 30 M N -1.237 118.151 119.600 -0.352 0.000 2.117 30 M HA -0.207 4.273 4.480 -0.000 0.000 0.262 30 M C 2.500 178.673 176.300 -0.211 0.000 1.065 30 M CA 1.992 57.083 55.300 -0.349 0.000 1.114 30 M CB -0.529 31.727 32.600 -0.573 0.000 1.361 30 M HN 0.511 nan 8.290 nan 0.000 0.408 31 S N 0.573 116.164 115.700 -0.181 0.000 2.383 31 S HA -0.120 4.349 4.470 -0.000 0.000 0.227 31 S C 1.793 176.349 174.600 -0.073 0.000 1.026 31 S CA 0.930 59.065 58.200 -0.108 0.000 0.981 31 S CB -0.152 62.995 63.200 -0.089 0.000 0.818 31 S HN 0.298 nan 8.310 nan 0.000 0.472 32 L N 1.465 122.636 121.223 -0.088 0.000 2.042 32 L HA 0.066 4.406 4.340 -0.000 0.000 0.210 32 L C 2.196 179.040 176.870 -0.044 0.000 1.076 32 L CA 1.598 56.393 54.840 -0.075 0.000 0.749 32 L CB -0.593 41.397 42.059 -0.116 0.000 0.893 32 L HN 0.414 nan 8.230 nan 0.000 0.432 33 I N -1.352 119.200 120.570 -0.030 0.000 2.315 33 I HA -0.300 3.869 4.170 -0.000 0.000 0.248 33 I C 2.232 178.369 176.117 0.034 0.000 1.117 33 I CA 1.214 62.522 61.300 0.013 0.000 1.404 33 I CB -0.160 37.872 38.000 0.053 0.000 1.071 33 I HN 0.177 nan 8.210 nan 0.000 0.419 34 I N 0.631 121.214 120.570 0.022 0.000 2.353 34 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 34 I C 1.824 177.968 176.117 0.044 0.000 1.119 34 I CA 1.216 62.542 61.300 0.044 0.000 1.417 34 I CB -0.284 37.731 38.000 0.025 0.000 1.078 34 I HN 0.289 nan 8.210 nan 0.000 0.421 35 N N -0.468 118.248 118.700 0.028 0.000 2.322 35 N HA 0.058 4.798 4.740 -0.000 0.000 0.181 35 N C 0.358 175.908 175.510 0.068 0.000 1.088 35 N CA 0.324 53.399 53.050 0.042 0.000 0.885 35 N CB 0.345 38.844 38.487 0.020 0.000 1.013 35 N HN 0.163 nan 8.380 nan 0.000 0.472 36 T N 1.493 116.082 114.554 0.059 0.000 2.851 36 T HA 0.113 4.462 4.350 -0.000 0.000 0.298 36 T C -0.210 174.583 174.700 0.155 0.000 0.977 36 T CA -0.321 61.832 62.100 0.089 0.000 1.126 36 T CB 0.479 69.364 68.868 0.027 0.000 0.916 36 T HN 0.016 nan 8.240 nan 0.000 0.529 37 F N 5.182 125.183 119.950 0.086 0.000 2.471 37 F HA 0.412 4.939 4.527 -0.001 0.000 0.365 37 F C -0.613 175.301 175.800 0.190 0.000 1.095 37 F CA -0.466 57.597 58.000 0.106 0.000 1.174 37 F CB 0.089 39.128 39.000 0.066 0.000 1.105 37 F HN 0.571 nan 8.300 nan 0.000 0.535 38 Y N 4.810 124.701 120.300 -0.682 0.000 2.264 38 Y HA 0.205 4.755 4.550 -0.000 0.000 0.321 38 Y C -0.210 175.433 175.900 -0.428 0.000 1.199 38 Y CA -0.732 57.128 58.100 -0.400 0.000 1.175 38 Y CB 1.051 39.428 38.460 -0.137 0.000 1.213 38 Y HN 0.510 nan 8.280 nan 0.000 0.414 39 S N 3.040 118.249 115.700 -0.817 0.000 2.496 39 S HA -0.058 4.411 4.470 -0.000 0.000 0.224 39 S C 0.858 175.176 174.600 -0.469 0.000 0.996 39 S CA 0.461 58.335 58.200 -0.544 0.000 0.927 39 S CB -0.137 62.860 63.200 -0.339 0.000 0.774 39 S HN 0.736 nan 8.310 nan 0.000 0.524 40 N N 1.673 119.856 118.700 -0.862 0.000 3.303 40 N HA 0.100 4.839 4.740 -0.000 0.000 0.304 40 N C 0.622 176.051 175.510 -0.136 0.000 1.302 40 N CA -0.106 52.676 53.050 -0.446 0.000 1.213 40 N CB 0.044 38.285 38.487 -0.411 0.000 1.481 40 N HN 0.291 nan 8.380 nan 0.000 0.546 41 K N 0.446 120.848 120.400 0.004 0.000 2.288 41 K HA -0.139 4.181 4.320 -0.000 0.000 0.201 41 K C 1.662 178.383 176.600 0.201 0.000 1.048 41 K CA 0.847 57.233 56.287 0.165 0.000 0.956 41 K CB 0.134 32.719 32.500 0.142 0.000 0.746 41 K HN 0.566 nan 8.250 nan 0.000 0.461 42 E N 1.814 122.132 120.200 0.196 0.000 2.267 42 E HA -0.215 4.135 4.350 -0.000 0.000 0.197 42 E C 1.714 178.220 176.600 -0.157 0.000 0.998 42 E CA 1.249 57.718 56.400 0.115 0.000 0.830 42 E CB -0.706 29.150 29.700 0.260 0.000 0.751 42 E HN 0.430 nan 8.360 nan 0.000 0.491 43 I N 0.264 120.759 120.570 -0.125 0.000 2.850 43 I HA -0.130 4.039 4.170 -0.000 0.000 0.266 43 I C 2.217 178.174 176.117 -0.267 0.000 1.257 43 I CA 0.700 61.825 61.300 -0.292 0.000 1.465 43 I CB -1.177 36.704 38.000 -0.200 0.000 1.091 43 I HN 0.177 nan 8.210 nan 0.000 0.467 44 F N 0.891 120.729 119.950 -0.187 0.000 2.154 44 F HA -0.199 4.328 4.527 -0.000 0.000 0.301 44 F C 1.945 177.635 175.800 -0.183 0.000 1.087 44 F CA 1.564 59.446 58.000 -0.197 0.000 1.274 44 F CB -1.154 37.695 39.000 -0.252 0.000 1.009 44 F HN 0.192 nan 8.300 nan 0.000 0.485 45 L N 1.012 121.363 121.223 -1.454 0.000 2.109 45 L HA 0.021 4.361 4.340 -0.000 0.000 0.207 45 L C 2.729 179.329 176.870 -0.450 0.000 1.086 45 L CA 1.561 55.760 54.840 -1.068 0.000 0.760 45 L CB -1.001 40.402 42.059 -1.094 0.000 0.910 45 L HN 0.304 nan 8.230 nan 0.000 0.437 46 R N -0.678 119.597 120.500 -0.376 0.000 2.096 46 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 46 R C 1.902 178.110 176.300 -0.153 0.000 1.127 46 R CA 1.444 57.420 56.100 -0.206 0.000 0.968 46 R CB -0.033 30.132 30.300 -0.226 0.000 0.861 46 R HN 0.383 nan 8.270 nan 0.000 0.440 47 E N 0.658 120.760 120.200 -0.165 0.000 2.107 47 E HA -0.131 4.218 4.350 -0.000 0.000 0.191 47 E C 2.122 178.682 176.600 -0.067 0.000 0.982 47 E CA 0.800 57.142 56.400 -0.097 0.000 0.809 47 E CB -0.090 29.561 29.700 -0.082 0.000 0.756 47 E HN 0.420 nan 8.360 nan 0.000 0.459 48 L N 0.369 121.547 121.223 -0.076 0.000 2.072 48 L HA -0.066 4.274 4.340 -0.000 0.000 0.205 48 L C 2.548 179.388 176.870 -0.050 0.000 1.079 48 L CA 0.736 55.555 54.840 -0.035 0.000 0.752 48 L CB -0.387 41.667 42.059 -0.009 0.000 0.906 48 L HN 0.054 nan 8.230 nan 0.000 0.436 49 I N -0.469 120.057 120.570 -0.072 0.000 2.264 49 I HA -0.318 3.852 4.170 -0.000 0.000 0.248 49 I C 2.861 178.964 176.117 -0.022 0.000 1.111 49 I CA 1.534 62.806 61.300 -0.047 0.000 1.382 49 I CB -0.224 37.745 38.000 -0.052 0.000 1.060 49 I HN 0.278 nan 8.210 nan 0.000 0.418 50 S N 1.092 116.774 115.700 -0.029 0.000 2.387 50 S HA -0.156 4.314 4.470 -0.000 0.000 0.226 50 S C 1.831 176.418 174.600 -0.021 0.000 1.026 50 S CA 1.512 59.705 58.200 -0.011 0.000 0.972 50 S CB -0.272 62.916 63.200 -0.018 0.000 0.814 50 S HN 0.378 nan 8.310 nan 0.000 0.477 51 N N 1.689 120.366 118.700 -0.038 0.000 2.104 51 N HA -0.015 4.724 4.740 -0.000 0.000 0.190 51 N C 1.965 177.436 175.510 -0.065 0.000 1.024 51 N CA 1.568 54.585 53.050 -0.056 0.000 0.853 51 N CB -0.889 37.556 38.487 -0.069 0.000 1.008 51 N HN 0.388 nan 8.380 nan 0.000 0.424 52 S N -0.058 115.605 115.700 -0.062 0.000 2.353 52 S HA -0.164 4.305 4.470 -0.000 0.000 0.222 52 S C 2.094 176.631 174.600 -0.106 0.000 1.035 52 S CA 1.381 59.533 58.200 -0.081 0.000 1.025 52 S CB -0.619 62.543 63.200 -0.063 0.000 0.902 52 S HN 0.396 nan 8.310 nan 0.000 0.440 53 S N 0.995 116.670 115.700 -0.043 0.000 2.374 53 S HA -0.198 4.272 4.470 -0.000 0.000 0.227 53 S C 1.741 176.348 174.600 0.013 0.000 1.037 53 S CA 1.457 59.671 58.200 0.023 0.000 1.024 53 S CB -0.635 62.662 63.200 0.161 0.000 0.861 53 S HN 0.420 nan 8.310 nan 0.000 0.456 54 D N 0.646 121.045 120.400 -0.001 0.000 2.104 54 D HA -0.076 4.564 4.640 -0.000 0.000 0.194 54 D C 2.138 178.415 176.300 -0.038 0.000 0.994 54 D CA 1.348 55.343 54.000 -0.008 0.000 0.830 54 D CB -0.336 40.449 40.800 -0.024 0.000 0.959 54 D HN 0.492 nan 8.370 nan 0.000 0.452 55 A N 0.456 123.230 122.820 -0.076 0.000 1.969 55 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 55 A C 2.465 179.971 177.584 -0.130 0.000 1.169 55 A CA 0.764 52.747 52.037 -0.090 0.000 0.635 55 A CB -0.604 18.335 19.000 -0.102 0.000 0.810 55 A HN 0.234 nan 8.150 nan 0.000 0.445 56 L N -0.528 120.556 121.223 -0.231 0.000 2.056 56 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 56 L C 2.062 178.821 176.870 -0.184 0.000 1.078 56 L CA 1.262 55.868 54.840 -0.391 0.000 0.749 56 L CB -0.596 40.869 42.059 -0.990 0.000 0.901 56 L HN 0.287 nan 8.230 nan 0.000 0.433 57 D N 0.455 120.845 120.400 -0.017 0.000 2.123 57 D HA -0.197 4.443 4.640 -0.000 0.000 0.196 57 D C 2.148 178.508 176.300 0.099 0.000 0.992 57 D CA 1.321 55.398 54.000 0.128 0.000 0.833 57 D CB -0.085 40.781 40.800 0.110 0.000 0.954 57 D HN 0.318 nan 8.370 nan 0.000 0.455 58 K N -0.012 120.423 120.400 0.057 0.000 2.057 58 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 58 K C 2.147 178.785 176.600 0.064 0.000 1.049 58 K CA 0.476 56.817 56.287 0.089 0.000 0.931 58 K CB -0.075 32.454 32.500 0.048 0.000 0.714 58 K HN 0.055 nan 8.250 nan 0.000 0.440 59 I N 1.506 122.072 120.570 -0.007 0.000 2.315 59 I HA -0.208 3.961 4.170 -0.000 0.000 0.248 59 I C 2.351 178.468 176.117 -0.000 0.000 1.117 59 I CA 1.203 62.479 61.300 -0.040 0.000 1.404 59 I CB -0.192 37.751 38.000 -0.096 0.000 1.071 59 I HN 0.068 nan 8.210 nan 0.000 0.419 60 R N -0.446 120.079 120.500 0.041 0.000 2.080 60 R HA -0.276 4.064 4.340 -0.000 0.000 0.236 60 R C 2.423 178.804 176.300 0.136 0.000 1.137 60 R CA 2.237 58.391 56.100 0.090 0.000 0.943 60 R CB -1.063 29.327 30.300 0.150 0.000 0.846 60 R HN 0.413 nan 8.270 nan 0.000 0.431 61 Y N 2.098 122.405 120.300 0.012 0.000 2.081 61 Y HA -0.253 4.297 4.550 -0.000 0.000 0.280 61 Y C 2.066 177.964 175.900 -0.003 0.000 1.163 61 Y CA 2.112 60.216 58.100 0.006 0.000 1.135 61 Y CB -0.619 37.845 38.460 0.007 0.000 0.970 61 Y HN 0.227 nan 8.280 nan 0.000 0.498 62 E N -0.634 119.494 120.200 -0.119 0.000 2.097 62 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 62 E C 2.279 178.796 176.600 -0.138 0.000 1.000 62 E CA 1.823 58.098 56.400 -0.208 0.000 0.804 62 E CB -0.345 29.281 29.700 -0.123 0.000 0.740 62 E HN 0.584 nan 8.360 nan 0.000 0.454 63 S N 0.383 116.043 115.700 -0.066 0.000 2.481 63 S HA -0.071 4.399 4.470 -0.000 0.000 0.231 63 S C 1.909 176.489 174.600 -0.034 0.000 0.996 63 S CA 0.229 58.401 58.200 -0.047 0.000 0.942 63 S CB -0.069 63.115 63.200 -0.027 0.000 0.768 63 S HN 0.019 nan 8.310 nan 0.000 0.520 64 L N 2.850 124.058 121.223 -0.024 0.000 2.012 64 L HA -0.063 4.277 4.340 -0.000 0.000 0.210 64 L C 2.930 179.779 176.870 -0.036 0.000 1.073 64 L CA 2.407 57.243 54.840 -0.006 0.000 0.748 64 L CB -1.640 40.446 42.059 0.046 0.000 0.891 64 L HN 0.709 nan 8.230 nan 0.000 0.431 65 T N -4.823 109.681 114.554 -0.084 0.000 3.081 65 T HA 0.079 4.429 4.350 -0.000 0.000 0.250 65 T C 0.363 175.024 174.700 -0.066 0.000 1.100 65 T CA 0.135 62.189 62.100 -0.077 0.000 1.038 65 T CB 0.108 68.909 68.868 -0.112 0.000 0.962 65 T HN 0.155 nan 8.240 nan 0.000 0.516 66 D N 1.100 121.460 120.400 -0.066 0.000 2.337 66 D HA 0.318 4.958 4.640 -0.000 0.000 0.238 66 D C -2.648 173.626 176.300 -0.044 0.000 1.331 66 D CA -2.105 51.864 54.000 -0.051 0.000 0.967 66 D CB 1.818 42.585 40.800 -0.056 0.000 1.382 66 D HN -0.121 nan 8.370 nan 0.000 0.549 67 P HA -0.062 nan 4.420 nan 0.000 0.230 67 P C 1.235 178.519 177.300 -0.028 0.000 1.158 67 P CA 0.677 63.761 63.100 -0.026 0.000 0.769 67 P CB 0.210 31.899 31.700 -0.018 0.000 0.807 68 S N -0.871 114.812 115.700 -0.029 0.000 2.489 68 S HA -0.036 4.434 4.470 -0.000 0.000 0.228 68 S C 1.702 176.280 174.600 -0.037 0.000 0.995 68 S CA 0.476 58.659 58.200 -0.028 0.000 0.934 68 S CB -0.703 62.483 63.200 -0.023 0.000 0.771 68 S HN 0.046 nan 8.310 nan 0.000 0.522 69 K N 1.392 121.764 120.400 -0.047 0.000 2.280 69 K HA 0.110 4.430 4.320 -0.000 0.000 0.202 69 K C 1.470 178.031 176.600 -0.066 0.000 1.047 69 K CA 0.708 56.957 56.287 -0.064 0.000 0.942 69 K CB -0.478 31.976 32.500 -0.076 0.000 0.739 69 K HN 0.499 nan 8.250 nan 0.000 0.457 70 L N 0.761 121.954 121.223 -0.051 0.000 2.611 70 L HA 0.006 4.346 4.340 -0.000 0.000 0.229 70 L C 0.930 177.776 176.870 -0.041 0.000 1.137 70 L CA -0.061 54.750 54.840 -0.049 0.000 0.901 70 L CB -0.137 41.898 42.059 -0.039 0.000 1.098 70 L HN -0.071 nan 8.230 nan 0.000 0.456 71 D N 0.252 120.630 120.400 -0.036 0.000 2.218 71 D HA -0.145 4.495 4.640 -0.000 0.000 0.204 71 D C 2.139 178.422 176.300 -0.028 0.000 0.976 71 D CA 1.448 55.431 54.000 -0.027 0.000 0.853 71 D CB 0.122 40.909 40.800 -0.022 0.000 0.939 71 D HN 0.311 nan 8.370 nan 0.000 0.481 72 S N -0.960 114.717 115.700 -0.038 0.000 2.631 72 S HA 0.398 4.868 4.470 -0.000 0.000 0.217 72 S C 0.914 175.489 174.600 -0.041 0.000 0.958 72 S CA 0.114 58.292 58.200 -0.037 0.000 0.920 72 S CB 0.468 63.641 63.200 -0.046 0.000 0.776 72 S HN 0.245 nan 8.310 nan 0.000 0.517 73 G N 0.472 109.245 108.800 -0.045 0.000 2.350 73 G HA2 0.113 4.073 3.960 -0.000 0.000 0.274 73 G HA3 0.113 4.073 3.960 -0.000 0.000 0.274 73 G C -0.254 174.606 174.900 -0.067 0.000 1.621 73 G CA -0.787 44.282 45.100 -0.052 0.000 0.935 73 G HN 0.058 nan 8.290 nan 0.000 0.694 74 K N -0.003 120.362 120.400 -0.057 0.000 2.211 74 K HA 0.079 4.399 4.320 -0.000 0.000 0.201 74 K C 0.855 177.411 176.600 -0.074 0.000 1.052 74 K CA 0.516 56.773 56.287 -0.051 0.000 0.973 74 K CB 0.225 32.709 32.500 -0.027 0.000 0.766 74 K HN 0.661 nan 8.250 nan 0.000 0.466 75 E N 1.459 121.590 120.200 -0.115 0.000 2.344 75 E HA 0.099 4.449 4.350 -0.000 0.000 0.270 75 E C -0.732 175.679 176.600 -0.315 0.000 1.021 75 E CA 0.061 56.353 56.400 -0.179 0.000 0.887 75 E CB 0.832 30.395 29.700 -0.228 0.000 0.997 75 E HN 0.090 nan 8.360 nan 0.000 0.429 76 L N 5.653 126.767 121.223 -0.183 0.000 2.301 76 L HA 0.409 4.749 4.340 -0.000 0.000 0.278 76 L C -0.012 176.845 176.870 -0.022 0.000 1.022 76 L CA -0.437 54.309 54.840 -0.156 0.000 0.854 76 L CB -0.094 41.966 42.059 0.002 0.000 1.226 76 L HN 0.690 nan 8.230 nan 0.000 0.429 77 H N 2.341 121.403 119.070 -0.013 0.000 2.960 77 H HA 0.679 5.235 4.556 -0.000 0.000 0.323 77 H C -1.483 173.836 175.328 -0.015 0.000 1.326 77 H CA -1.164 54.908 56.048 0.039 0.000 1.124 77 H CB 2.238 32.042 29.762 0.071 0.000 1.853 77 H HN 0.278 nan 8.280 nan 0.000 0.536 78 I N 1.299 121.998 120.570 0.215 0.000 2.533 78 I HA 0.246 4.415 4.170 -0.000 0.000 0.290 78 I C -1.060 175.024 176.117 -0.055 0.000 1.056 78 I CA -0.493 60.844 61.300 0.062 0.000 1.057 78 I CB 2.104 40.126 38.000 0.036 0.000 1.240 78 I HN 0.532 nan 8.210 nan 0.000 0.423 79 N N 6.508 125.119 118.700 -0.148 0.000 2.321 79 N HA 0.639 5.378 4.740 -0.000 0.000 0.299 79 N C -1.375 173.936 175.510 -0.331 0.000 1.048 79 N CA -0.736 52.136 53.050 -0.297 0.000 0.836 79 N CB 2.207 40.378 38.487 -0.526 0.000 1.269 79 N HN 0.340 nan 8.380 nan 0.000 0.486 80 L N 3.356 124.398 121.223 -0.301 0.000 2.298 80 L HA 0.544 4.884 4.340 -0.000 0.000 0.284 80 L C -0.737 175.960 176.870 -0.289 0.000 1.013 80 L CA -0.566 54.145 54.840 -0.215 0.000 0.824 80 L CB 0.993 43.003 42.059 -0.080 0.000 1.221 80 L HN 0.451 nan 8.230 nan 0.000 0.418 81 I N 5.479 125.882 120.570 -0.278 0.000 2.464 81 I HA 0.327 4.497 4.170 -0.000 0.000 0.277 81 I C -2.292 173.787 176.117 -0.064 0.000 1.040 81 I CA -1.728 59.438 61.300 -0.222 0.000 1.153 81 I CB 1.575 39.371 38.000 -0.339 0.000 1.274 81 I HN 0.330 nan 8.210 nan 0.000 0.469 82 P HA 0.217 nan 4.420 nan 0.000 0.286 82 P C -1.062 176.259 177.300 0.034 0.000 1.261 82 P CA -0.516 62.600 63.100 0.027 0.000 0.821 82 P CB 1.563 33.294 31.700 0.051 0.000 1.013 83 N N 2.322 121.037 118.700 0.024 0.000 2.581 83 N HA 0.107 4.847 4.740 -0.000 0.000 0.279 83 N C 0.509 176.034 175.510 0.025 0.000 1.124 83 N CA -0.307 52.760 53.050 0.028 0.000 0.833 83 N CB 1.156 39.657 38.487 0.022 0.000 1.338 83 N HN 0.175 nan 8.380 nan 0.000 0.533 84 K N 1.401 121.818 120.400 0.028 0.000 2.097 84 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 84 K C 1.546 178.161 176.600 0.025 0.000 1.050 84 K CA 1.069 57.371 56.287 0.025 0.000 0.938 84 K CB 0.288 32.802 32.500 0.022 0.000 0.718 84 K HN 0.557 nan 8.250 nan 0.000 0.442 85 Q N 1.130 120.945 119.800 0.026 0.000 2.030 85 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 85 Q C 1.049 177.068 176.000 0.032 0.000 0.986 85 Q CA 1.945 57.764 55.803 0.027 0.000 0.843 85 Q CB 0.121 28.875 28.738 0.027 0.000 0.904 85 Q HN 0.223 nan 8.270 nan 0.000 0.420 86 D N -0.284 120.137 120.400 0.034 0.000 2.317 86 D HA -0.048 4.592 4.640 -0.000 0.000 0.211 86 D C 0.091 176.419 176.300 0.047 0.000 0.966 86 D CA 0.367 54.393 54.000 0.044 0.000 0.876 86 D CB -0.046 40.778 40.800 0.041 0.000 0.927 86 D HN 0.212 nan 8.370 nan 0.000 0.519 87 R N 0.698 121.217 120.500 0.032 0.000 3.267 87 R HA -0.157 4.183 4.340 -0.000 0.000 0.254 87 R C -1.010 175.295 176.300 0.009 0.000 0.993 87 R CA 0.896 57.013 56.100 0.028 0.000 0.670 87 R CB -2.229 28.094 30.300 0.039 0.000 1.125 87 R HN 0.340 nan 8.270 nan 0.000 0.434 88 T N -1.792 112.750 114.554 -0.020 0.000 2.893 88 T HA 0.642 4.991 4.350 -0.000 0.000 0.291 88 T C -0.517 174.149 174.700 -0.056 0.000 1.028 88 T CA -1.128 60.919 62.100 -0.089 0.000 0.995 88 T CB 2.344 71.118 68.868 -0.156 0.000 1.051 88 T HN 0.150 nan 8.240 nan 0.000 0.470 89 L N 2.038 123.221 121.223 -0.067 0.000 2.333 89 L HA 0.711 5.050 4.340 -0.000 0.000 0.280 89 L C -0.567 176.268 176.870 -0.058 0.000 1.004 89 L CA -0.024 54.802 54.840 -0.024 0.000 0.820 89 L CB 1.884 43.973 42.059 0.050 0.000 1.247 89 L HN 0.961 nan 8.230 nan 0.000 0.416 90 T N 6.089 120.599 114.554 -0.074 0.000 2.807 90 T HA 0.618 4.968 4.350 -0.000 0.000 0.279 90 T C -0.520 174.118 174.700 -0.104 0.000 0.993 90 T CA -0.104 61.942 62.100 -0.090 0.000 0.970 90 T CB 0.965 69.769 68.868 -0.107 0.000 0.950 90 T HN 0.314 nan 8.240 nan 0.000 0.441 91 I N 3.589 124.115 120.570 -0.072 0.000 2.330 91 I HA 0.377 4.547 4.170 -0.000 0.000 0.289 91 I C -0.233 175.834 176.117 -0.082 0.000 1.001 91 I CA -0.474 60.779 61.300 -0.079 0.000 1.193 91 I CB 1.326 39.302 38.000 -0.040 0.000 1.345 91 I HN 0.302 nan 8.210 nan 0.000 0.461 92 V N 5.836 125.681 119.914 -0.115 0.000 2.513 92 V HA 0.602 4.722 4.120 -0.000 0.000 0.299 92 V C -0.578 175.495 176.094 -0.036 0.000 1.035 92 V CA -0.532 61.719 62.300 -0.081 0.000 0.889 92 V CB 1.849 33.603 31.823 -0.114 0.000 0.988 92 V HN 0.887 nan 8.190 nan 0.000 0.440 93 D N 1.071 121.462 120.400 -0.016 0.000 2.581 93 D HA 0.455 5.095 4.640 -0.000 0.000 0.232 93 D C 0.144 176.438 176.300 -0.011 0.000 1.143 93 D CA -0.395 53.606 54.000 0.003 0.000 0.881 93 D CB 1.960 42.725 40.800 -0.058 0.000 1.500 93 D HN 0.485 nan 8.370 nan 0.000 0.458 94 T N -1.552 112.975 114.554 -0.046 0.000 3.264 94 T HA 0.490 4.840 4.350 -0.000 0.000 0.257 94 T C 0.990 175.597 174.700 -0.153 0.000 0.976 94 T CA -0.419 61.613 62.100 -0.114 0.000 0.908 94 T CB -0.347 68.388 68.868 -0.221 0.000 1.082 94 T HN 0.540 nan 8.240 nan 0.000 0.567 95 G N 1.038 109.749 108.800 -0.150 0.000 2.486 95 G HA2 0.403 4.363 3.960 -0.000 0.000 0.272 95 G HA3 0.403 4.363 3.960 -0.000 0.000 0.272 95 G C 0.808 175.630 174.900 -0.130 0.000 1.426 95 G CA -0.595 44.409 45.100 -0.161 0.000 1.058 95 G HN 0.425 nan 8.290 nan 0.000 0.531 96 I N -0.404 120.095 120.570 -0.117 0.000 2.676 96 I HA 0.218 4.388 4.170 -0.000 0.000 0.259 96 I C 1.360 177.403 176.117 -0.123 0.000 1.194 96 I CA 1.496 62.710 61.300 -0.144 0.000 1.473 96 I CB -0.495 37.450 38.000 -0.092 0.000 1.096 96 I HN 0.966 nan 8.210 nan 0.000 0.443 97 G N 1.069 109.843 108.800 -0.043 0.000 2.782 97 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.228 97 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.228 97 G C -0.508 174.467 174.900 0.124 0.000 1.372 97 G CA -0.227 44.884 45.100 0.018 0.000 0.862 97 G HN 0.230 nan 8.290 nan 0.000 0.547 98 M N 1.071 120.732 119.600 0.102 0.000 2.393 98 M HA 0.445 4.925 4.480 -0.000 0.000 0.299 98 M C 0.879 177.193 176.300 0.024 0.000 1.103 98 M CA -0.370 54.949 55.300 0.031 0.000 0.910 98 M CB 2.474 35.027 32.600 -0.077 0.000 1.659 98 M HN 1.102 nan 8.290 nan 0.000 0.445 99 T N -1.355 113.120 114.554 -0.131 0.000 2.748 99 T HA 0.171 4.521 4.350 -0.000 0.000 0.304 99 T C 1.033 175.644 174.700 -0.148 0.000 1.041 99 T CA -0.378 61.643 62.100 -0.131 0.000 1.033 99 T CB 1.139 69.859 68.868 -0.246 0.000 0.995 99 T HN 0.813 nan 8.240 nan 0.000 0.536 100 K N 0.532 120.787 120.400 -0.241 0.000 2.044 100 K HA -0.188 4.131 4.320 -0.000 0.000 0.210 100 K C 2.513 178.940 176.600 -0.289 0.000 1.049 100 K CA 1.567 57.558 56.287 -0.492 0.000 0.927 100 K CB -0.918 31.141 32.500 -0.736 0.000 0.713 100 K HN 0.761 nan 8.250 nan 0.000 0.443 101 A N 1.375 124.074 122.820 -0.202 0.000 1.933 101 A HA -0.188 4.131 4.320 -0.000 0.000 0.218 101 A C 1.639 179.136 177.584 -0.145 0.000 1.175 101 A CA 2.011 53.961 52.037 -0.145 0.000 0.628 101 A CB -0.428 18.511 19.000 -0.103 0.000 0.814 101 A HN 0.380 nan 8.150 nan 0.000 0.444 102 D N -0.300 120.004 120.400 -0.159 0.000 2.149 102 D HA -0.070 4.570 4.640 -0.000 0.000 0.201 102 D C 1.938 178.127 176.300 -0.186 0.000 0.972 102 D CA 0.569 54.477 54.000 -0.153 0.000 0.835 102 D CB -0.296 40.413 40.800 -0.152 0.000 0.966 102 D HN 0.402 nan 8.370 nan 0.000 0.476 103 L N 0.475 121.577 121.223 -0.202 0.000 1.994 103 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 103 L C 2.372 179.075 176.870 -0.277 0.000 1.071 103 L CA 0.976 55.664 54.840 -0.252 0.000 0.745 103 L CB -0.163 41.792 42.059 -0.174 0.000 0.892 103 L HN -0.002 nan 8.230 nan 0.000 0.431 104 I N -0.077 120.368 120.570 -0.207 0.000 2.179 104 I HA -0.325 3.845 4.170 -0.000 0.000 0.242 104 I C 2.204 178.245 176.117 -0.125 0.000 1.088 104 I CA 1.169 62.359 61.300 -0.183 0.000 1.357 104 I CB -0.410 37.431 38.000 -0.266 0.000 1.051 104 I HN 0.359 nan 8.210 nan 0.000 0.409 105 N N 0.951 119.586 118.700 -0.108 0.000 2.084 105 N HA -0.156 4.584 4.740 -0.000 0.000 0.190 105 N C 1.608 177.070 175.510 -0.080 0.000 1.030 105 N CA 1.300 54.315 53.050 -0.060 0.000 0.849 105 N CB -0.665 37.790 38.487 -0.052 0.000 1.012 105 N HN 0.318 nan 8.380 nan 0.000 0.423 106 N N 0.708 119.312 118.700 -0.161 0.000 2.142 106 N HA 0.001 4.741 4.740 -0.000 0.000 0.186 106 N C 1.670 177.030 175.510 -0.251 0.000 1.023 106 N CA 0.647 53.577 53.050 -0.201 0.000 0.852 106 N CB -0.171 38.148 38.487 -0.279 0.000 0.998 106 N HN 0.285 nan 8.380 nan 0.000 0.424 107 L N -1.628 119.362 121.223 -0.388 0.000 2.463 107 L HA 0.271 4.611 4.340 -0.000 0.000 0.219 107 L C 1.784 178.656 176.870 0.004 0.000 1.088 107 L CA 0.540 55.104 54.840 -0.460 0.000 0.849 107 L CB -0.032 41.260 42.059 -1.280 0.000 1.012 107 L HN 0.134 nan 8.230 nan 0.000 0.468 108 G N -0.320 108.441 108.800 -0.065 0.000 3.044 108 G HA2 0.096 4.056 3.960 -0.000 0.000 0.223 108 G HA3 0.096 4.056 3.960 -0.000 0.000 0.223 108 G C 0.577 175.688 174.900 0.351 0.000 1.123 108 G CA 0.664 45.868 45.100 0.173 0.000 0.765 108 G HN 0.328 nan 8.290 nan 0.000 0.546 109 T N -3.049 111.632 114.554 0.212 0.000 2.838 109 T HA 0.498 4.848 4.350 -0.000 0.000 0.292 109 T C 1.193 175.975 174.700 0.138 0.000 1.113 109 T CA -0.689 61.516 62.100 0.174 0.000 1.008 109 T CB 1.511 70.453 68.868 0.122 0.000 1.259 109 T HN -0.159 nan 8.240 nan 0.000 0.520 110 I N 1.251 121.885 120.570 0.106 0.000 2.286 110 I HA 0.044 4.214 4.170 -0.000 0.000 0.248 110 I C 2.478 178.642 176.117 0.077 0.000 1.115 110 I CA 1.342 62.696 61.300 0.090 0.000 1.392 110 I CB -1.193 36.849 38.000 0.070 0.000 1.065 110 I HN 1.070 nan 8.210 nan 0.000 0.418 111 A N 1.996 124.852 122.820 0.060 0.000 5.318 111 A HA -0.389 3.931 4.320 -0.000 0.000 0.329 111 A C 1.404 179.010 177.584 0.036 0.000 1.789 111 A CA 2.395 54.455 52.037 0.037 0.000 0.711 111 A CB -1.417 17.593 19.000 0.016 0.000 1.398 111 A HN 0.569 nan 8.150 nan 0.000 0.392 112 K N 0.613 121.029 120.400 0.027 0.000 2.437 112 K HA 0.440 4.760 4.320 -0.000 0.000 0.205 112 K C 0.478 177.102 176.600 0.041 0.000 1.026 112 K CA 0.782 57.086 56.287 0.028 0.000 1.153 112 K CB 0.052 32.560 32.500 0.013 0.000 0.863 112 K HN 1.044 nan 8.250 nan 0.000 0.502 113 S N -0.312 115.424 115.700 0.061 0.000 2.645 113 S HA 0.333 4.803 4.470 -0.000 0.000 0.266 113 S C 0.846 175.515 174.600 0.115 0.000 1.258 113 S CA -0.446 57.807 58.200 0.089 0.000 0.990 113 S CB 1.337 64.607 63.200 0.116 0.000 0.967 113 S HN 0.282 nan 8.310 nan 0.000 0.556 114 G N 0.460 109.363 108.800 0.171 0.000 3.782 114 G HA2 0.300 4.259 3.960 -0.000 0.000 0.288 114 G HA3 0.300 4.259 3.960 -0.000 0.000 0.288 114 G C 0.724 175.765 174.900 0.235 0.000 1.300 114 G CA -0.251 44.994 45.100 0.242 0.000 1.261 114 G HN 0.747 nan 8.290 nan 0.000 0.591 115 T N 0.954 115.604 114.554 0.159 0.000 2.620 115 T HA -0.241 4.108 4.350 -0.000 0.000 0.267 115 T C 2.419 177.163 174.700 0.073 0.000 1.044 115 T CA 1.693 63.864 62.100 0.117 0.000 1.161 115 T CB -0.076 68.832 68.868 0.067 0.000 0.862 115 T HN 0.417 nan 8.240 nan 0.000 0.438 116 K N 0.711 121.145 120.400 0.057 0.000 2.057 116 K HA 0.059 4.379 4.320 -0.000 0.000 0.206 116 K C 2.693 179.291 176.600 -0.003 0.000 1.050 116 K CA 1.168 57.465 56.287 0.017 0.000 0.935 116 K CB -0.267 32.250 32.500 0.028 0.000 0.715 116 K HN 0.320 nan 8.250 nan 0.000 0.439 117 A N 1.103 123.956 122.820 0.056 0.000 1.898 117 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 117 A C 1.963 179.408 177.584 -0.232 0.000 1.181 117 A CA 0.955 53.024 52.037 0.053 0.000 0.620 117 A CB -0.631 18.546 19.000 0.296 0.000 0.819 117 A HN 0.316 nan 8.150 nan 0.000 0.442 118 F N 0.487 120.038 119.950 -0.666 0.000 2.095 118 F HA -0.197 4.330 4.527 -0.001 0.000 0.298 118 F C 2.284 177.771 175.800 -0.522 0.000 1.104 118 F CA 1.945 59.292 58.000 -1.088 0.000 1.232 118 F CB -0.347 38.186 39.000 -0.779 0.000 0.987 118 F HN 0.148 nan 8.300 nan 0.000 0.475 119 M N -0.376 118.974 119.600 -0.416 0.000 2.175 119 M HA -0.180 4.299 4.480 -0.000 0.000 0.264 119 M C 2.051 178.150 176.300 -0.336 0.000 1.063 119 M CA 1.645 56.688 55.300 -0.429 0.000 1.119 119 M CB -0.547 31.912 32.600 -0.234 0.000 1.377 119 M HN 0.193 nan 8.290 nan 0.000 0.415 120 E N 0.460 120.518 120.200 -0.235 0.000 2.072 120 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 120 E C 2.073 178.567 176.600 -0.177 0.000 0.985 120 E CA 1.256 57.561 56.400 -0.159 0.000 0.801 120 E CB -0.122 29.529 29.700 -0.083 0.000 0.750 120 E HN 0.485 nan 8.360 nan 0.000 0.452 121 A N 1.146 123.823 122.820 -0.239 0.000 1.877 121 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 121 A C 2.175 179.632 177.584 -0.211 0.000 1.186 121 A CA 1.157 53.089 52.037 -0.176 0.000 0.620 121 A CB -0.705 18.186 19.000 -0.183 0.000 0.822 121 A HN 0.151 nan 8.150 nan 0.000 0.443 122 L N -0.583 120.403 121.223 -0.395 0.000 2.191 122 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 122 L C 2.700 179.448 176.870 -0.204 0.000 1.103 122 L CA 1.169 55.803 54.840 -0.343 0.000 0.769 122 L CB -0.525 41.215 42.059 -0.532 0.000 0.908 122 L HN 0.491 nan 8.230 nan 0.000 0.438 123 Q N -0.200 119.488 119.800 -0.186 0.000 2.297 123 Q HA -0.036 4.304 4.340 -0.000 0.000 0.204 123 Q C 1.691 177.648 176.000 -0.072 0.000 0.962 123 Q CA 1.202 56.936 55.803 -0.114 0.000 0.879 123 Q CB 0.038 28.714 28.738 -0.105 0.000 0.947 123 Q HN 0.529 nan 8.270 nan 0.000 0.462 124 A N -0.396 122.384 122.820 -0.067 0.000 2.545 124 A HA 0.486 4.806 4.320 -0.000 0.000 0.277 124 A C 1.106 178.682 177.584 -0.013 0.000 1.301 124 A CA 0.467 52.486 52.037 -0.030 0.000 0.935 124 A CB 0.196 19.185 19.000 -0.019 0.000 1.093 124 A HN 0.357 nan 8.150 nan 0.000 0.519 125 G N -1.583 107.203 108.800 -0.022 0.000 2.176 125 G HA2 0.109 4.068 3.960 -0.000 0.000 0.232 125 G HA3 0.109 4.068 3.960 -0.000 0.000 0.232 125 G C 0.594 175.506 174.900 0.020 0.000 0.986 125 G CA 0.134 45.235 45.100 0.003 0.000 0.643 125 G HN 1.601 nan 8.290 nan 0.000 0.522 126 A N 0.512 123.338 122.820 0.009 0.000 2.386 126 A HA 0.542 4.862 4.320 -0.000 0.000 0.246 126 A C 0.551 178.155 177.584 0.033 0.000 1.089 126 A CA 0.750 52.820 52.037 0.054 0.000 0.790 126 A CB 0.233 19.282 19.000 0.083 0.000 1.042 126 A HN 0.928 nan 8.150 nan 0.000 0.497 127 D N -0.517 119.939 120.400 0.094 0.000 2.423 127 D HA 0.326 4.965 4.640 -0.000 0.000 0.235 127 D C 0.679 177.016 176.300 0.062 0.000 1.011 127 D CA -0.638 53.399 54.000 0.062 0.000 0.963 127 D CB 1.106 41.990 40.800 0.141 0.000 1.349 127 D HN 0.326 nan 8.370 nan 0.000 0.508 128 I N 0.685 121.149 120.570 -0.176 0.000 2.502 128 I HA -0.310 3.860 4.170 -0.000 0.000 0.258 128 I C 2.482 178.540 176.117 -0.097 0.000 1.172 128 I CA 1.569 62.736 61.300 -0.222 0.000 1.430 128 I CB -0.321 37.179 38.000 -0.832 0.000 1.086 128 I HN 0.462 nan 8.210 nan 0.000 0.440 129 S N 0.765 116.479 115.700 0.023 0.000 2.469 129 S HA -0.143 4.327 4.470 -0.000 0.000 0.238 129 S C 1.683 176.335 174.600 0.088 0.000 0.998 129 S CA 0.900 59.174 58.200 0.124 0.000 0.957 129 S CB -0.417 62.908 63.200 0.208 0.000 0.764 129 S HN 0.488 nan 8.310 nan 0.000 0.514 130 M N 0.656 120.346 119.600 0.151 0.000 2.505 130 M HA 0.383 4.863 4.480 -0.000 0.000 0.230 130 M C 1.605 178.000 176.300 0.157 0.000 1.153 130 M CA 0.032 55.448 55.300 0.193 0.000 0.997 130 M CB -0.283 32.511 32.600 0.322 0.000 1.606 130 M HN 0.350 nan 8.290 nan 0.000 0.481 131 I N 0.556 121.066 120.570 -0.100 0.000 2.286 131 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 131 I C 2.165 178.139 176.117 -0.238 0.000 1.115 131 I CA 1.527 62.475 61.300 -0.586 0.000 1.392 131 I CB -0.090 37.569 38.000 -0.569 0.000 1.065 131 I HN 0.372 nan 8.210 nan 0.000 0.418 132 G N -0.158 108.571 108.800 -0.118 0.000 2.462 132 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.220 132 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.220 132 G C 1.440 176.280 174.900 -0.101 0.000 1.121 132 G CA 0.512 45.560 45.100 -0.086 0.000 0.758 132 G HN 0.541 nan 8.290 nan 0.000 0.559 133 Q N -0.904 118.809 119.800 -0.145 0.000 2.439 133 Q HA -0.001 4.338 4.340 -0.000 0.000 0.211 133 Q C 0.804 176.447 176.000 -0.595 0.000 0.978 133 Q CA 0.647 56.219 55.803 -0.386 0.000 0.897 133 Q CB -0.068 28.341 28.738 -0.549 0.000 0.956 133 Q HN 0.657 nan 8.270 nan 0.000 0.483 134 F N -1.343 118.550 119.950 -0.096 0.000 2.735 134 F HA 0.337 4.864 4.527 -0.000 0.000 0.308 134 F C 1.147 176.913 175.800 -0.056 0.000 1.112 134 F CA -0.049 57.917 58.000 -0.058 0.000 1.235 134 F CB 0.965 39.939 39.000 -0.044 0.000 1.027 134 F HN -0.012 nan 8.300 nan 0.000 0.528 135 G N 1.244 110.068 108.800 0.039 0.000 2.258 135 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.274 135 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.274 135 G C 0.520 175.455 174.900 0.058 0.000 1.021 135 G CA 0.757 45.873 45.100 0.026 0.000 0.798 135 G HN 0.646 nan 8.290 nan 0.000 0.507 136 V N -3.296 116.648 119.914 0.051 0.000 3.078 136 V HA 0.653 4.773 4.120 -0.000 0.000 0.344 136 V C 1.965 178.105 176.094 0.077 0.000 1.409 136 V CA 0.953 63.340 62.300 0.145 0.000 1.146 136 V CB 0.065 32.018 31.823 0.217 0.000 1.126 136 V HN 0.677 nan 8.190 nan 0.000 0.513 137 G N 0.798 109.586 108.800 -0.021 0.000 2.462 137 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.220 137 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.220 137 G C 1.148 176.027 174.900 -0.034 0.000 1.121 137 G CA 1.255 46.324 45.100 -0.052 0.000 0.758 137 G HN 0.585 nan 8.290 nan 0.000 0.559 138 F N 1.386 121.208 119.950 -0.213 0.000 2.085 138 F HA -0.254 4.273 4.527 -0.000 0.000 0.299 138 F C 2.267 177.906 175.800 -0.268 0.000 1.096 138 F CA 1.451 59.255 58.000 -0.328 0.000 1.227 138 F CB -0.521 38.129 39.000 -0.584 0.000 0.983 138 F HN 0.248 nan 8.300 nan 0.000 0.482 139 Y N 0.755 120.944 120.300 -0.185 0.000 2.497 139 Y HA -0.118 4.432 4.550 -0.000 0.000 0.292 139 Y C 2.836 178.677 175.900 -0.099 0.000 1.137 139 Y CA 0.994 58.971 58.100 -0.204 0.000 1.285 139 Y CB -1.390 37.045 38.460 -0.041 0.000 0.991 139 Y HN 0.256 nan 8.280 nan 0.000 0.556 140 S N -0.302 115.398 115.700 -0.000 0.000 2.500 140 S HA -0.194 4.276 4.470 -0.000 0.000 0.239 140 S C 2.233 176.804 174.600 -0.048 0.000 0.989 140 S CA 0.589 58.797 58.200 0.013 0.000 0.951 140 S CB -0.629 62.581 63.200 0.017 0.000 0.759 140 S HN 0.401 nan 8.310 nan 0.000 0.523 141 A N 0.962 123.652 122.820 -0.217 0.000 1.986 141 A HA -0.078 4.241 4.320 -0.000 0.000 0.220 141 A C 1.817 179.113 177.584 -0.481 0.000 1.171 141 A CA 1.463 53.263 52.037 -0.395 0.000 0.640 141 A CB -1.130 17.479 19.000 -0.652 0.000 0.811 141 A HN 0.672 nan 8.150 nan 0.000 0.451 142 Y N -0.016 120.180 120.300 -0.173 0.000 2.616 142 Y HA 0.049 4.599 4.550 -0.000 0.000 0.296 142 Y C 1.927 177.780 175.900 -0.080 0.000 1.154 142 Y CA 0.474 58.515 58.100 -0.097 0.000 1.325 142 Y CB -0.415 38.018 38.460 -0.045 0.000 1.007 142 Y HN 0.207 nan 8.280 nan 0.000 0.542 143 L N -0.603 120.620 121.223 0.001 0.000 2.081 143 L HA -0.217 4.122 4.340 -0.000 0.000 0.212 143 L C 2.007 178.818 176.870 -0.098 0.000 1.080 143 L CA 1.734 56.567 54.840 -0.012 0.000 0.754 143 L CB -0.596 41.479 42.059 0.026 0.000 0.893 143 L HN 0.316 nan 8.230 nan 0.000 0.433 144 V N -5.240 114.510 119.914 -0.273 0.000 3.562 144 V HA 0.487 4.607 4.120 -0.000 0.000 0.270 144 V C 0.708 176.652 176.094 -0.251 0.000 1.418 144 V CA 0.034 62.145 62.300 -0.314 0.000 1.033 144 V CB 0.086 31.491 31.823 -0.698 0.000 0.820 144 V HN 0.121 nan 8.190 nan 0.000 0.441 145 A N 0.462 123.115 122.820 -0.279 0.000 2.317 145 A HA 0.693 5.013 4.320 -0.000 0.000 0.327 145 A C 0.772 178.309 177.584 -0.078 0.000 1.178 145 A CA -0.370 51.539 52.037 -0.213 0.000 0.817 145 A CB 1.072 19.868 19.000 -0.340 0.000 1.189 145 A HN 0.261 nan 8.150 nan 0.000 0.489 146 E N 0.749 120.961 120.200 0.020 0.000 2.230 146 E HA -0.017 4.333 4.350 -0.000 0.000 0.192 146 E C 0.270 176.959 176.600 0.149 0.000 0.987 146 E CA 0.847 57.303 56.400 0.093 0.000 0.841 146 E CB 0.276 30.019 29.700 0.071 0.000 0.783 146 E HN 0.593 nan 8.360 nan 0.000 0.481 147 K N 0.414 120.887 120.400 0.121 0.000 2.498 147 K HA 0.365 4.685 4.320 -0.000 0.000 0.254 147 K C -1.607 175.138 176.600 0.242 0.000 0.933 147 K CA -0.411 55.977 56.287 0.169 0.000 0.806 147 K CB 2.357 34.843 32.500 -0.024 0.000 1.301 147 K HN -0.239 nan 8.250 nan 0.000 0.432 148 V N 2.477 122.566 119.914 0.292 0.000 2.540 148 V HA 0.439 4.559 4.120 -0.000 0.000 0.302 148 V C -0.717 175.695 176.094 0.530 0.000 1.035 148 V CA -0.693 61.816 62.300 0.350 0.000 0.873 148 V CB 1.924 33.908 31.823 0.268 0.000 0.992 148 V HN 0.861 nan 8.190 nan 0.000 0.428 149 T N 4.024 118.855 114.554 0.462 0.000 2.779 149 T HA 0.584 4.934 4.350 -0.000 0.000 0.280 149 T C -0.468 174.466 174.700 0.390 0.000 0.987 149 T CA -0.411 61.957 62.100 0.446 0.000 0.966 149 T CB 1.622 70.716 68.868 0.377 0.000 0.933 149 T HN 0.346 nan 8.240 nan 0.000 0.442 150 V N 5.331 125.524 119.914 0.465 0.000 2.350 150 V HA 0.427 4.546 4.120 -0.000 0.000 0.285 150 V C -0.149 176.063 176.094 0.197 0.000 1.014 150 V CA -0.840 61.597 62.300 0.228 0.000 0.831 150 V CB 1.038 32.858 31.823 -0.005 0.000 1.000 150 V HN 0.777 nan 8.190 nan 0.000 0.433 151 I N 3.954 124.600 120.570 0.127 0.000 2.353 151 I HA 0.540 4.709 4.170 -0.000 0.000 0.293 151 I C 0.204 176.362 176.117 0.068 0.000 0.992 151 I CA 0.166 61.532 61.300 0.111 0.000 1.268 151 I CB 1.676 39.727 38.000 0.086 0.000 1.387 151 I HN 0.584 nan 8.210 nan 0.000 0.478 152 T N 5.273 119.879 114.554 0.088 0.000 2.923 152 T HA 0.515 4.865 4.350 -0.000 0.000 0.311 152 T C -1.230 173.526 174.700 0.093 0.000 1.183 152 T CA -0.664 61.473 62.100 0.062 0.000 1.020 152 T CB 1.914 70.797 68.868 0.026 0.000 1.165 152 T HN 0.602 nan 8.240 nan 0.000 0.482 153 K N 2.667 123.108 120.400 0.070 0.000 2.601 153 K HA 0.413 4.733 4.320 -0.000 0.000 0.249 153 K C -1.548 175.104 176.600 0.087 0.000 0.966 153 K CA -0.718 55.618 56.287 0.082 0.000 0.827 153 K CB 0.726 33.248 32.500 0.037 0.000 1.178 153 K HN 0.710 nan 8.250 nan 0.000 0.437 154 H N 3.556 122.641 119.070 0.025 0.000 2.479 154 H HA 0.340 4.896 4.556 -0.000 0.000 0.335 154 H C 0.128 175.461 175.328 0.009 0.000 1.142 154 H CA -0.271 55.781 56.048 0.006 0.000 1.234 154 H CB 1.573 31.338 29.762 0.007 0.000 1.503 154 H HN 0.669 nan 8.280 nan 0.000 0.510 155 N N 1.974 120.568 118.700 -0.176 0.000 2.192 155 N HA -0.147 4.592 4.740 -0.000 0.000 0.188 155 N C 0.192 175.793 175.510 0.152 0.000 1.013 155 N CA 1.129 54.161 53.050 -0.030 0.000 0.863 155 N CB 0.095 38.502 38.487 -0.133 0.000 0.990 155 N HN 0.594 nan 8.380 nan 0.000 0.430 156 D N -0.107 120.558 120.400 0.441 0.000 2.336 156 D HA 0.106 4.746 4.640 -0.000 0.000 0.228 156 D C -0.158 176.227 176.300 0.142 0.000 1.120 156 D CA 0.339 54.479 54.000 0.235 0.000 0.839 156 D CB 0.329 41.231 40.800 0.168 0.000 0.932 156 D HN 0.157 nan 8.370 nan 0.000 0.509 157 D N -0.594 119.906 120.400 0.167 0.000 2.692 157 D HA 0.160 4.800 4.640 -0.000 0.000 0.303 157 D C -0.550 175.834 176.300 0.141 0.000 1.278 157 D CA -0.411 53.680 54.000 0.152 0.000 0.852 157 D CB 1.493 42.392 40.800 0.164 0.000 1.375 157 D HN -0.361 nan 8.370 nan 0.000 0.453 158 E N 0.229 120.519 120.200 0.151 0.000 2.322 158 E HA 0.216 4.565 4.350 -0.000 0.000 0.257 158 E C -0.345 176.203 176.600 -0.085 0.000 1.155 158 E CA -0.383 56.010 56.400 -0.012 0.000 0.936 158 E CB 0.384 30.002 29.700 -0.137 0.000 1.130 158 E HN 0.314 nan 8.360 nan 0.000 0.465 159 Q N 0.565 120.246 119.800 -0.198 0.000 2.286 159 Q HA 0.207 4.547 4.340 -0.000 0.000 0.257 159 Q C -1.340 174.430 176.000 -0.384 0.000 0.941 159 Q CA 0.003 55.720 55.803 -0.143 0.000 0.912 159 Q CB 0.344 29.036 28.738 -0.078 0.000 1.192 159 Q HN 0.354 nan 8.270 nan 0.000 0.410 160 Y N 0.803 121.140 120.300 0.060 0.000 2.536 160 Y HA 0.651 5.201 4.550 -0.000 0.000 0.347 160 Y C -0.405 175.557 175.900 0.105 0.000 1.000 160 Y CA -0.920 57.230 58.100 0.082 0.000 1.051 160 Y CB 2.310 40.820 38.460 0.083 0.000 1.259 160 Y HN 0.678 nan 8.280 nan 0.000 0.468 161 A N 2.336 125.334 122.820 0.296 0.000 2.304 161 A HA 0.479 4.799 4.320 -0.000 0.000 0.314 161 A C -1.713 176.078 177.584 0.345 0.000 1.187 161 A CA -0.556 51.644 52.037 0.271 0.000 0.810 161 A CB 0.209 19.324 19.000 0.191 0.000 1.183 161 A HN 0.853 nan 8.150 nan 0.000 0.487 162 W N 2.332 123.717 121.300 0.141 0.000 2.438 162 W HA 0.630 5.290 4.660 -0.000 0.000 0.324 162 W C -0.113 176.518 176.519 0.186 0.000 1.119 162 W CA -0.103 57.330 57.345 0.147 0.000 1.221 162 W CB 0.797 30.273 29.460 0.026 0.000 1.253 162 W HN 0.745 nan 8.180 nan 0.000 0.555 163 E N 3.468 123.513 120.200 -0.258 0.000 2.366 163 E HA 0.484 4.834 4.350 -0.000 0.000 0.278 163 E C -1.780 174.451 176.600 -0.616 0.000 0.923 163 E CA -0.723 55.528 56.400 -0.250 0.000 0.761 163 E CB 2.162 31.855 29.700 -0.013 0.000 1.231 163 E HN 0.251 nan 8.360 nan 0.000 0.443 164 S N 1.384 116.896 115.700 -0.314 0.000 2.592 164 S HA 0.292 4.762 4.470 -0.000 0.000 0.275 164 S C -1.020 173.739 174.600 0.264 0.000 1.169 164 S CA -0.556 57.617 58.200 -0.046 0.000 0.958 164 S CB 1.468 64.699 63.200 0.052 0.000 1.095 164 S HN 0.350 nan 8.310 nan 0.000 0.471 165 S N 3.199 119.019 115.700 0.199 0.000 2.552 165 S HA 0.602 5.072 4.470 -0.000 0.000 0.246 165 S C 1.000 175.714 174.600 0.191 0.000 1.019 165 S CA 0.194 58.534 58.200 0.234 0.000 1.045 165 S CB -0.330 62.941 63.200 0.117 0.000 0.784 165 S HN 1.499 nan 8.310 nan 0.000 0.453 166 A N 1.485 124.407 122.820 0.171 0.000 5.479 166 A HA 0.011 4.330 4.320 -0.000 0.000 0.301 166 A C 1.530 179.191 177.584 0.129 0.000 1.961 166 A CA 0.789 52.852 52.037 0.044 0.000 0.716 166 A CB -1.924 16.955 19.000 -0.201 0.000 1.266 166 A HN 1.816 nan 8.150 nan 0.000 0.372 167 G N -1.814 107.018 108.800 0.054 0.000 2.187 167 G HA2 0.294 4.253 3.960 -0.000 0.000 0.261 167 G HA3 0.294 4.253 3.960 -0.000 0.000 0.261 167 G C 1.398 176.365 174.900 0.112 0.000 1.000 167 G CA 1.153 46.292 45.100 0.064 0.000 0.718 167 G HN 3.154 nan 8.290 nan 0.000 0.519 168 G N -2.271 106.655 108.800 0.208 0.000 2.194 168 G HA2 0.173 4.133 3.960 -0.000 0.000 0.236 168 G HA3 0.173 4.133 3.960 -0.000 0.000 0.236 168 G C 0.614 175.761 174.900 0.412 0.000 0.987 168 G CA 1.358 46.644 45.100 0.309 0.000 0.635 168 G HN 2.532 nan 8.290 nan 0.000 0.520 169 S N -0.488 115.392 115.700 0.301 0.000 2.704 169 S HA 0.950 5.420 4.470 -0.000 0.000 0.296 169 S C -0.652 173.909 174.600 -0.066 0.000 1.138 169 S CA -0.228 57.964 58.200 -0.014 0.000 0.875 169 S CB 2.602 65.741 63.200 -0.101 0.000 1.151 169 S HN 1.731 nan 8.310 nan 0.000 0.500 170 F N -1.312 118.389 119.950 -0.416 0.000 2.645 170 F HA 0.847 5.374 4.527 -0.000 0.000 0.310 170 F C -0.585 175.036 175.800 -0.299 0.000 1.102 170 F CA -0.697 56.986 58.000 -0.529 0.000 0.952 170 F CB 1.253 39.668 39.000 -0.975 0.000 1.326 170 F HN 0.825 nan 8.300 nan 0.000 0.456 171 T N -0.418 114.066 114.554 -0.116 0.000 2.932 171 T HA 0.849 5.198 4.350 -0.000 0.000 0.289 171 T C -1.293 173.503 174.700 0.160 0.000 1.039 171 T CA -0.841 61.273 62.100 0.023 0.000 1.024 171 T CB 1.762 70.622 68.868 -0.013 0.000 1.090 171 T HN 0.763 nan 8.240 nan 0.000 0.496 172 V N 2.264 122.360 119.914 0.303 0.000 2.638 172 V HA 0.770 4.889 4.120 -0.000 0.000 0.306 172 V C -0.248 176.021 176.094 0.291 0.000 1.052 172 V CA -1.068 61.428 62.300 0.327 0.000 0.885 172 V CB 1.818 33.847 31.823 0.345 0.000 0.999 172 V HN 1.190 nan 8.190 nan 0.000 0.424 173 R N 1.012 121.687 120.500 0.293 0.000 2.817 173 R HA 0.773 5.113 4.340 -0.000 0.000 0.268 173 R C -0.383 176.092 176.300 0.291 0.000 1.027 173 R CA -0.735 55.514 56.100 0.250 0.000 0.928 173 R CB 1.539 31.925 30.300 0.142 0.000 1.228 173 R HN 0.624 nan 8.270 nan 0.000 0.469 174 T N -1.576 113.064 114.554 0.144 0.000 2.898 174 T HA 0.169 4.519 4.350 -0.000 0.000 0.301 174 T C -0.371 174.293 174.700 -0.059 0.000 1.049 174 T CA -0.410 61.620 62.100 -0.118 0.000 1.095 174 T CB 0.912 69.680 68.868 -0.166 0.000 0.976 174 T HN 0.634 nan 8.240 nan 0.000 0.539 175 D N 0.582 120.910 120.400 -0.120 0.000 2.471 175 D HA 0.414 5.054 4.640 -0.000 0.000 0.245 175 D C 0.869 177.137 176.300 -0.054 0.000 1.116 175 D CA -0.576 53.401 54.000 -0.038 0.000 0.853 175 D CB 1.259 42.062 40.800 0.004 0.000 1.123 175 D HN 0.695 nan 8.370 nan 0.000 0.540 176 T N -0.417 114.120 114.554 -0.028 0.000 2.975 176 T HA 0.217 4.567 4.350 -0.000 0.000 0.257 176 T C 1.953 176.648 174.700 -0.007 0.000 1.003 176 T CA 0.228 62.313 62.100 -0.026 0.000 0.932 176 T CB 0.418 69.269 68.868 -0.027 0.000 1.087 176 T HN 0.292 nan 8.240 nan 0.000 0.512 177 G N 1.398 110.200 108.800 0.005 0.000 2.469 177 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.220 177 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.220 177 G C 0.643 175.551 174.900 0.012 0.000 1.136 177 G CA 0.630 45.737 45.100 0.012 0.000 0.759 177 G HN 0.595 nan 8.290 nan 0.000 0.562 178 E N 0.319 120.526 120.200 0.012 0.000 3.011 178 E HA 0.212 4.562 4.350 -0.000 0.000 0.315 178 E C -2.704 173.905 176.600 0.015 0.000 1.176 178 E CA -1.448 54.963 56.400 0.018 0.000 0.819 178 E CB 1.834 31.550 29.700 0.026 0.000 1.508 178 E HN 0.135 nan 8.360 nan 0.000 0.381 179 P HA -0.003 nan 4.420 nan 0.000 0.268 179 P C 0.511 177.818 177.300 0.012 0.000 1.204 179 P CA 0.109 63.211 63.100 0.004 0.000 0.768 179 P CB 0.568 32.267 31.700 -0.001 0.000 0.842 180 M N 0.630 120.238 119.600 0.013 0.000 2.441 180 M HA 0.282 4.762 4.480 -0.000 0.000 0.244 180 M C 1.045 177.352 176.300 0.013 0.000 1.122 180 M CA 0.880 56.191 55.300 0.019 0.000 1.041 180 M CB -0.018 32.595 32.600 0.021 0.000 1.438 180 M HN 0.469 nan 8.290 nan 0.000 0.484 181 G N 1.967 110.769 108.800 0.004 0.000 4.391 181 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.210 181 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.210 181 G C 0.105 174.994 174.900 -0.018 0.000 1.547 181 G CA 0.127 45.223 45.100 -0.006 0.000 1.103 181 G HN 0.640 nan 8.290 nan 0.000 0.637 182 R N 0.138 120.624 120.500 -0.024 0.000 3.070 182 R HA 0.538 4.878 4.340 -0.000 0.000 0.249 182 R C -0.005 176.268 176.300 -0.045 0.000 1.124 182 R CA 0.756 56.830 56.100 -0.044 0.000 1.111 182 R CB 0.583 30.836 30.300 -0.077 0.000 1.268 182 R HN 2.342 nan 8.270 nan 0.000 0.466 183 G N 1.043 109.820 108.800 -0.038 0.000 2.288 183 G HA2 0.064 4.024 3.960 -0.000 0.000 0.227 183 G HA3 0.064 4.024 3.960 -0.000 0.000 0.227 183 G C -1.531 173.352 174.900 -0.028 0.000 1.339 183 G CA -0.292 44.780 45.100 -0.045 0.000 1.057 183 G HN 0.538 nan 8.290 nan 0.000 0.470 184 T N 1.068 115.600 114.554 -0.036 0.000 2.952 184 T HA 0.637 4.987 4.350 -0.000 0.000 0.305 184 T C -0.958 173.725 174.700 -0.028 0.000 1.064 184 T CA -0.665 61.413 62.100 -0.037 0.000 1.008 184 T CB 1.806 70.629 68.868 -0.074 0.000 1.078 184 T HN 0.635 nan 8.240 nan 0.000 0.459 185 K N 1.881 122.274 120.400 -0.011 0.000 2.376 185 K HA 0.688 5.007 4.320 -0.000 0.000 0.257 185 K C -1.158 175.450 176.600 0.012 0.000 0.939 185 K CA -0.912 55.369 56.287 -0.009 0.000 0.809 185 K CB 2.349 34.848 32.500 -0.002 0.000 1.121 185 K HN 0.256 nan 8.250 nan 0.000 0.425 186 V N 4.977 124.895 119.914 0.007 0.000 2.347 186 V HA 0.370 4.490 4.120 -0.000 0.000 0.280 186 V C -0.174 175.927 176.094 0.012 0.000 1.021 186 V CA -0.728 61.599 62.300 0.046 0.000 0.847 186 V CB 0.740 32.603 31.823 0.067 0.000 0.990 186 V HN 0.658 nan 8.190 nan 0.000 0.444 187 I N 6.154 126.734 120.570 0.016 0.000 2.339 187 I HA 0.430 4.599 4.170 -0.000 0.000 0.290 187 I C -0.510 175.508 176.117 -0.164 0.000 0.994 187 I CA -0.411 60.827 61.300 -0.103 0.000 1.191 187 I CB 1.437 39.358 38.000 -0.132 0.000 1.343 187 I HN 0.352 nan 8.210 nan 0.000 0.458 188 L N 6.091 127.187 121.223 -0.213 0.000 2.276 188 L HA 0.366 4.705 4.340 -0.000 0.000 0.286 188 L C -0.104 176.614 176.870 -0.252 0.000 1.024 188 L CA -0.604 54.115 54.840 -0.201 0.000 0.826 188 L CB 0.351 42.296 42.059 -0.190 0.000 1.211 188 L HN 0.533 nan 8.230 nan 0.000 0.422 189 H N 5.395 124.435 119.070 -0.051 0.000 2.969 189 H HA 0.257 4.812 4.556 -0.000 0.000 0.269 189 H C 0.027 175.324 175.328 -0.052 0.000 1.223 189 H CA -0.393 55.639 56.048 -0.026 0.000 1.400 189 H CB 0.551 30.315 29.762 0.004 0.000 1.500 189 H HN 0.446 nan 8.280 nan 0.000 0.486 190 L N 2.647 123.877 121.223 0.012 0.000 2.467 190 L HA 0.060 4.399 4.340 -0.000 0.000 0.270 190 L C 0.951 177.829 176.870 0.013 0.000 1.205 190 L CA -0.020 54.804 54.840 -0.026 0.000 0.828 190 L CB 0.579 42.627 42.059 -0.019 0.000 1.101 190 L HN 0.382 nan 8.230 nan 0.000 0.479 191 K N 1.312 121.712 120.400 0.000 0.000 2.319 191 K HA -0.028 4.292 4.320 -0.000 0.000 0.265 191 K C 0.877 177.491 176.600 0.024 0.000 1.000 191 K CA -0.119 56.180 56.287 0.020 0.000 0.943 191 K CB 0.681 33.192 32.500 0.019 0.000 0.950 191 K HN 0.493 nan 8.250 nan 0.000 0.485 192 E N 1.416 121.632 120.200 0.027 0.000 2.130 192 E HA -0.249 4.101 4.350 -0.000 0.000 0.196 192 E C 0.831 177.443 176.600 0.019 0.000 0.998 192 E CA 1.915 58.329 56.400 0.024 0.000 0.806 192 E CB 0.150 29.864 29.700 0.023 0.000 0.738 192 E HN 0.616 nan 8.360 nan 0.000 0.459 193 D N -0.894 119.519 120.400 0.022 0.000 2.328 193 D HA -0.070 4.570 4.640 -0.000 0.000 0.221 193 D C 0.525 176.834 176.300 0.014 0.000 1.072 193 D CA 0.170 54.180 54.000 0.017 0.000 0.850 193 D CB 0.227 41.041 40.800 0.024 0.000 0.922 193 D HN 0.099 nan 8.370 nan 0.000 0.516 194 Q N 0.251 120.069 119.800 0.029 0.000 2.165 194 Q HA 0.108 4.448 4.340 -0.000 0.000 0.245 194 Q C 0.971 177.005 176.000 0.057 0.000 0.841 194 Q CA 0.185 56.030 55.803 0.071 0.000 1.078 194 Q CB 0.638 29.451 28.738 0.126 0.000 1.169 194 Q HN 0.449 nan 8.270 nan 0.000 0.475 195 T N -2.820 111.730 114.554 -0.007 0.000 3.118 195 T HA -0.081 4.269 4.350 -0.000 0.000 0.260 195 T C 1.461 176.124 174.700 -0.063 0.000 1.139 195 T CA 0.629 62.725 62.100 -0.006 0.000 1.085 195 T CB 0.029 68.895 68.868 -0.003 0.000 0.934 195 T HN 0.478 nan 8.240 nan 0.000 0.518 196 E N 0.591 120.678 120.200 -0.189 0.000 2.219 196 E HA -0.244 4.105 4.350 -0.000 0.000 0.198 196 E C 0.878 177.307 176.600 -0.285 0.000 0.998 196 E CA 1.135 57.355 56.400 -0.299 0.000 0.818 196 E CB -0.810 28.604 29.700 -0.476 0.000 0.741 196 E HN 0.646 nan 8.360 nan 0.000 0.477 197 Y N 0.683 121.016 120.300 0.054 0.000 2.553 197 Y HA 0.166 4.716 4.550 -0.000 0.000 0.303 197 Y C 1.527 177.472 175.900 0.074 0.000 1.194 197 Y CA 0.347 58.509 58.100 0.103 0.000 1.305 197 Y CB 0.040 38.603 38.460 0.172 0.000 1.045 197 Y HN 0.050 nan 8.280 nan 0.000 0.514 198 L N -0.910 120.383 121.223 0.117 0.000 2.664 198 L HA 0.146 4.486 4.340 -0.000 0.000 0.233 198 L C 0.414 177.315 176.870 0.052 0.000 1.113 198 L CA 0.019 54.907 54.840 0.080 0.000 0.896 198 L CB 0.179 42.269 42.059 0.051 0.000 1.163 198 L HN -0.079 nan 8.230 nan 0.000 0.497 199 E N 1.186 121.405 120.200 0.033 0.000 2.257 199 E HA -0.033 4.317 4.350 -0.000 0.000 0.278 199 E C 0.631 177.250 176.600 0.031 0.000 1.049 199 E CA 0.106 56.515 56.400 0.016 0.000 0.876 199 E CB 1.677 31.368 29.700 -0.015 0.000 1.035 199 E HN 0.164 nan 8.360 nan 0.000 0.419 200 E N 3.728 123.945 120.200 0.029 0.000 2.065 200 E HA -0.286 4.063 4.350 -0.000 0.000 0.201 200 E C 1.584 178.199 176.600 0.024 0.000 1.016 200 E CA 1.681 58.100 56.400 0.031 0.000 0.818 200 E CB 0.182 29.898 29.700 0.026 0.000 0.749 200 E HN 0.343 nan 8.360 nan 0.000 0.453 201 R N -0.387 120.121 120.500 0.013 0.000 2.105 201 R HA -0.159 4.181 4.340 -0.000 0.000 0.239 201 R C 2.471 178.777 176.300 0.010 0.000 1.135 201 R CA 1.691 57.795 56.100 0.006 0.000 0.967 201 R CB -0.155 30.143 30.300 -0.003 0.000 0.861 201 R HN 0.002 nan 8.270 nan 0.000 0.442 202 R N 0.870 121.378 120.500 0.014 0.000 2.062 202 R HA 0.006 4.346 4.340 -0.000 0.000 0.229 202 R C 1.877 178.222 176.300 0.076 0.000 1.128 202 R CA 1.461 57.576 56.100 0.026 0.000 0.960 202 R CB -0.483 29.806 30.300 -0.019 0.000 0.855 202 R HN 0.183 nan 8.270 nan 0.000 0.432 203 I N 0.703 121.324 120.570 0.086 0.000 2.163 203 I HA -0.320 3.849 4.170 -0.000 0.000 0.243 203 I C 2.149 178.289 176.117 0.038 0.000 1.085 203 I CA 1.659 63.009 61.300 0.084 0.000 1.347 203 I CB -0.302 37.744 38.000 0.077 0.000 1.044 203 I HN 0.172 nan 8.210 nan 0.000 0.408 204 K N 0.384 120.798 120.400 0.024 0.000 2.097 204 K HA -0.238 4.082 4.320 -0.000 0.000 0.206 204 K C 2.088 178.682 176.600 -0.010 0.000 1.049 204 K CA 1.490 57.779 56.287 0.003 0.000 0.933 204 K CB -0.209 32.291 32.500 0.000 0.000 0.717 204 K HN 0.388 nan 8.250 nan 0.000 0.442 205 E N 1.242 121.442 120.200 -0.000 0.000 2.077 205 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 205 E C 1.928 178.518 176.600 -0.018 0.000 0.989 205 E CA 1.045 57.438 56.400 -0.013 0.000 0.800 205 E CB 0.003 29.702 29.700 -0.000 0.000 0.746 205 E HN 0.259 nan 8.360 nan 0.000 0.452 206 I N 0.454 121.038 120.570 0.024 0.000 2.353 206 I HA -0.197 3.972 4.170 -0.000 0.000 0.248 206 I C 2.401 178.524 176.117 0.010 0.000 1.119 206 I CA 0.418 61.750 61.300 0.055 0.000 1.417 206 I CB -0.064 37.987 38.000 0.084 0.000 1.078 206 I HN 0.039 nan 8.210 nan 0.000 0.421 207 V N 1.137 121.038 119.914 -0.021 0.000 2.358 207 V HA -0.288 3.831 4.120 -0.000 0.000 0.246 207 V C 2.535 178.578 176.094 -0.085 0.000 1.047 207 V CA 1.884 64.157 62.300 -0.045 0.000 1.035 207 V CB -0.598 31.201 31.823 -0.040 0.000 0.658 207 V HN 0.405 nan 8.190 nan 0.000 0.452 208 K N 0.167 120.510 120.400 -0.094 0.000 2.097 208 K HA -0.202 4.118 4.320 -0.000 0.000 0.205 208 K C 2.261 178.746 176.600 -0.192 0.000 1.050 208 K CA 1.525 57.729 56.287 -0.138 0.000 0.938 208 K CB -0.078 32.359 32.500 -0.104 0.000 0.718 208 K HN 0.367 nan 8.250 nan 0.000 0.442 209 K N -0.726 119.552 120.400 -0.202 0.000 2.062 209 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 209 K C 1.437 177.778 176.600 -0.431 0.000 1.051 209 K CA 1.342 57.420 56.287 -0.349 0.000 0.941 209 K CB 0.125 32.351 32.500 -0.457 0.000 0.719 209 K HN 0.306 nan 8.250 nan 0.000 0.440 210 H N -2.000 117.016 119.070 -0.090 0.000 3.058 210 H HA 0.254 4.810 4.556 0.000 0.000 0.258 210 H C 0.321 175.601 175.328 -0.081 0.000 1.015 210 H CA 0.238 56.243 56.048 -0.071 0.000 1.210 210 H CB 1.352 31.072 29.762 -0.070 0.000 1.481 210 H HN 0.021 nan 8.280 nan 0.000 0.492 211 S N 1.774 117.461 115.700 -0.022 0.000 2.941 211 S HA -0.010 4.460 4.470 -0.000 0.000 0.251 211 S C 1.722 176.244 174.600 -0.130 0.000 1.029 211 S CA -0.342 57.833 58.200 -0.042 0.000 1.062 211 S CB 0.746 63.931 63.200 -0.026 0.000 0.977 211 S HN 0.382 nan 8.310 nan 0.000 0.552 212 Q N 0.470 120.081 119.800 -0.315 0.000 2.436 212 Q HA 0.045 4.385 4.340 -0.000 0.000 0.209 212 Q C 0.275 175.990 176.000 -0.476 0.000 0.965 212 Q CA 1.298 56.820 55.803 -0.469 0.000 0.910 212 Q CB -0.497 27.840 28.738 -0.669 0.000 0.980 212 Q HN 0.550 nan 8.270 nan 0.000 0.491 213 F N 0.706 120.651 119.950 -0.009 0.000 2.678 213 F HA 0.331 4.857 4.527 -0.001 0.000 0.305 213 F C 0.853 176.639 175.800 -0.023 0.000 1.090 213 F CA -1.351 56.638 58.000 -0.019 0.000 1.272 213 F CB 0.237 39.225 39.000 -0.019 0.000 1.060 213 F HN -0.121 nan 8.300 nan 0.000 0.576 214 I N 0.958 121.595 120.570 0.112 0.000 2.775 214 I HA -0.048 4.122 4.170 -0.000 0.000 0.290 214 I C 1.566 177.699 176.117 0.026 0.000 1.203 214 I CA 0.529 61.883 61.300 0.089 0.000 1.433 214 I CB 0.034 38.090 38.000 0.093 0.000 1.354 214 I HN 0.230 nan 8.210 nan 0.000 0.579 215 G N 6.527 115.273 108.800 -0.090 0.000 3.591 215 G HA2 0.225 4.184 3.960 -0.000 0.000 0.282 215 G HA3 0.225 4.184 3.960 -0.000 0.000 0.282 215 G C -0.338 174.131 174.900 -0.720 0.000 1.238 215 G CA 0.058 44.953 45.100 -0.342 0.000 0.993 215 G HN 0.495 nan 8.290 nan 0.000 0.542 216 Y N -1.018 119.304 120.300 0.037 0.000 2.534 216 Y HA 0.419 4.969 4.550 -0.000 0.000 0.345 216 Y C -2.312 173.619 175.900 0.051 0.000 1.031 216 Y CA -2.746 55.381 58.100 0.045 0.000 1.022 216 Y CB 1.782 40.269 38.460 0.046 0.000 1.292 216 Y HN -0.092 nan 8.280 nan 0.000 0.459 217 P HA 0.170 nan 4.420 nan 0.000 0.264 217 P C -0.767 176.615 177.300 0.136 0.000 1.193 217 P CA 0.527 63.714 63.100 0.145 0.000 0.763 217 P CB 0.427 32.221 31.700 0.157 0.000 0.810 218 I N 2.627 123.245 120.570 0.081 0.000 2.382 218 I HA 0.213 4.383 4.170 -0.000 0.000 0.286 218 I C 0.066 176.209 176.117 0.043 0.000 1.002 218 I CA -0.250 61.081 61.300 0.051 0.000 1.135 218 I CB 1.540 39.558 38.000 0.030 0.000 1.288 218 I HN 0.143 nan 8.210 nan 0.000 0.448 219 T N 7.008 121.590 114.554 0.048 0.000 2.758 219 T HA 0.385 4.735 4.350 -0.000 0.000 0.285 219 T C -0.459 174.333 174.700 0.152 0.000 0.981 219 T CA -0.380 61.784 62.100 0.106 0.000 0.965 219 T CB 1.387 70.350 68.868 0.159 0.000 0.927 219 T HN 0.211 nan 8.240 nan 0.000 0.448 220 L N 5.268 126.578 121.223 0.145 0.000 2.260 220 L HA 0.531 4.871 4.340 -0.000 0.000 0.289 220 L C -1.005 176.035 176.870 0.283 0.000 1.057 220 L CA -0.551 54.380 54.840 0.151 0.000 0.811 220 L CB -0.435 41.672 42.059 0.079 0.000 1.184 220 L HN 0.394 nan 8.230 nan 0.000 0.429 221 F N 4.454 124.392 119.950 -0.020 0.000 2.418 221 F HA 0.318 4.844 4.527 -0.001 0.000 0.341 221 F C 0.592 176.387 175.800 -0.009 0.000 1.120 221 F CA -0.511 57.478 58.000 -0.019 0.000 1.232 221 F CB 0.920 39.908 39.000 -0.020 0.000 1.175 221 F HN 0.157 nan 8.300 nan 0.000 0.569 222 V N 2.506 122.486 119.914 0.111 0.000 2.785 222 V HA 0.190 4.310 4.120 -0.000 0.000 0.300 222 V C 0.087 176.221 176.094 0.066 0.000 1.062 222 V CA -0.964 61.372 62.300 0.060 0.000 1.029 222 V CB 1.295 33.121 31.823 0.005 0.000 1.024 222 V HN 0.609 nan 8.190 nan 0.000 0.477 223 E N 2.171 122.403 120.200 0.054 0.000 2.301 223 E HA 0.240 4.590 4.350 -0.000 0.000 0.275 223 E C 0.405 177.024 176.600 0.031 0.000 1.030 223 E CA -0.481 55.950 56.400 0.052 0.000 0.852 223 E CB 1.399 31.126 29.700 0.046 0.000 1.060 223 E HN 0.500 nan 8.360 nan 0.000 0.401 224 K N 1.240 121.659 120.400 0.031 0.000 2.057 224 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 224 K C 0.862 177.471 176.600 0.014 0.000 1.049 224 K CA 1.040 57.337 56.287 0.018 0.000 0.931 224 K CB 0.222 32.734 32.500 0.020 0.000 0.714 224 K HN 0.423 nan 8.250 nan 0.000 0.440 225 E N 0.000 120.211 120.200 0.018 0.000 2.725 225 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 225 E CA 0.000 56.409 56.400 0.014 0.000 0.976 225 E CB 0.000 29.708 29.700 0.014 0.000 0.812 225 E HN 0.000 nan 8.360 nan 0.000 0.440