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 1guk_1_B DATA FIRST_RESID 5 DATA SEQUENCE PKLYYFNGRG RMESIRWLLA AAGVEFEEEF LETREQYEKM QKDGHLLFGQ DATA SEQUENCE VPLVEIDGMM LTQTRAILSY LAAKYNLYGK DLKERVRIDM YADGTQDLMM DATA SEQUENCE MIAVAPFKTX XXXXXSYDLI LSRAKTRYFP VFEKILKDHG EAFLVGNQLS DATA SEQUENCE WADIQLLEAI LMVEELSAPV LSDFPLLQAF KTRISNIPTI KKFLQPGSQR DATA SEQUENCE KPPPDGPYVE VVRIV 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.353 177.300 0.089 0.000 1.155 5 P CA 0.000 63.156 63.100 0.093 0.000 0.800 5 P CB 0.000 31.748 31.700 0.081 0.000 0.726 6 K N 1.615 122.061 120.400 0.078 0.000 2.690 6 K HA 0.425 4.744 4.320 -0.001 0.000 0.243 6 K C -0.653 175.963 176.600 0.028 0.000 0.982 6 K CA -0.556 55.739 56.287 0.015 0.000 0.955 6 K CB 1.442 33.948 32.500 0.010 0.000 1.185 6 K HN 0.298 nan 8.250 nan 0.000 0.467 7 L N 3.096 124.304 121.223 -0.025 0.000 2.349 7 L HA 0.399 4.739 4.340 -0.001 0.000 0.275 7 L C -0.568 176.254 176.870 -0.081 0.000 1.115 7 L CA -0.573 54.277 54.840 0.018 0.000 0.820 7 L CB -0.079 41.972 42.059 -0.013 0.000 1.135 7 L HN 0.408 nan 8.230 nan 0.000 0.445 8 Y N 2.712 122.997 120.300 -0.025 0.000 2.364 8 Y HA 0.652 5.201 4.550 -0.001 0.000 0.340 8 Y C -0.249 175.706 175.900 0.091 0.000 0.975 8 Y CA -0.591 57.498 58.100 -0.018 0.000 1.089 8 Y CB 1.607 40.057 38.460 -0.016 0.000 1.192 8 Y HN 0.426 nan 8.280 nan 0.000 0.454 9 Y N 0.850 121.152 120.300 0.003 0.000 3.069 9 Y HA 0.320 4.869 4.550 -0.001 0.000 0.401 9 Y C -1.590 174.323 175.900 0.021 0.000 1.245 9 Y CA -2.211 55.831 58.100 -0.097 0.000 1.142 9 Y CB 0.392 38.876 38.460 0.041 0.000 1.904 9 Y HN 0.381 nan 8.280 nan 0.000 0.431 10 F N 1.240 121.104 119.950 -0.142 0.000 2.408 10 F HA 0.226 4.752 4.527 -0.001 0.000 0.303 10 F C 1.066 177.213 175.800 0.578 0.000 1.268 10 F CA -0.182 57.932 58.000 0.190 0.000 1.218 10 F CB 0.107 39.190 39.000 0.138 0.000 1.283 10 F HN 0.393 nan 8.300 nan 0.000 0.545 11 N N 0.379 119.466 118.700 0.645 0.000 3.245 11 N HA 0.387 5.126 4.740 -0.001 0.000 0.296 11 N C -0.403 175.224 175.510 0.195 0.000 1.254 11 N CA 0.079 53.262 53.050 0.220 0.000 1.190 11 N CB -0.368 37.895 38.487 -0.372 0.000 1.460 11 N HN 0.793 nan 8.380 nan 0.000 0.538 12 G N 0.169 109.129 108.800 0.267 0.000 2.554 12 G HA2 0.223 4.183 3.960 -0.001 0.000 0.306 12 G HA3 0.223 4.183 3.960 -0.001 0.000 0.306 12 G C 0.289 175.234 174.900 0.075 0.000 1.320 12 G CA -0.554 44.429 45.100 -0.196 0.000 0.800 12 G HN 0.244 nan 8.290 nan 0.000 0.481 13 R N -0.540 119.905 120.500 -0.092 0.000 2.056 13 R HA 0.322 4.661 4.340 -0.001 0.000 0.220 13 R C 2.083 178.587 176.300 0.341 0.000 1.187 13 R CA 1.306 57.505 56.100 0.164 0.000 0.932 13 R CB -0.935 29.430 30.300 0.108 0.000 0.821 13 R HN 1.236 nan 8.270 nan 0.000 0.449 14 G N 0.702 109.742 108.800 0.399 0.000 2.627 14 G HA2 -0.417 3.542 3.960 -0.001 0.000 0.312 14 G HA3 -0.417 3.542 3.960 -0.001 0.000 0.312 14 G C 0.601 175.616 174.900 0.191 0.000 1.299 14 G CA 1.013 46.423 45.100 0.517 0.000 0.989 14 G HN 0.392 nan 8.290 nan 0.000 0.547 15 R N -0.623 119.864 120.500 -0.022 0.000 2.275 15 R HA 0.348 4.687 4.340 -0.001 0.000 0.199 15 R C 2.801 178.920 176.300 -0.302 0.000 0.989 15 R CA 0.980 56.992 56.100 -0.148 0.000 1.016 15 R CB -0.118 30.129 30.300 -0.089 0.000 0.918 15 R HN 0.480 nan 8.270 nan 0.000 0.473 16 M N -0.773 118.503 119.600 -0.540 0.000 2.435 16 M HA -0.027 4.452 4.480 -0.001 0.000 0.265 16 M C 1.646 177.914 176.300 -0.053 0.000 1.104 16 M CA 0.930 56.038 55.300 -0.320 0.000 1.140 16 M CB 0.100 32.498 32.600 -0.336 0.000 1.372 16 M HN -0.000 nan 8.290 nan 0.000 0.456 17 E N 1.045 121.285 120.200 0.065 0.000 2.097 17 E HA -0.159 4.190 4.350 -0.001 0.000 0.196 17 E C 1.687 178.476 176.600 0.315 0.000 1.000 17 E CA 2.208 58.759 56.400 0.252 0.000 0.804 17 E CB -0.032 29.844 29.700 0.294 0.000 0.740 17 E HN 0.347 nan 8.360 nan 0.000 0.454 18 S N -0.420 115.380 115.700 0.167 0.000 2.447 18 S HA -0.047 4.423 4.470 -0.001 0.000 0.233 18 S C 1.914 176.595 174.600 0.134 0.000 1.006 18 S CA 0.987 59.280 58.200 0.155 0.000 0.957 18 S CB -0.188 63.086 63.200 0.123 0.000 0.773 18 S HN 0.291 nan 8.310 nan 0.000 0.507 19 I N 1.297 121.878 120.570 0.019 0.000 2.333 19 I HA -0.088 4.081 4.170 -0.001 0.000 0.246 19 I C 2.655 178.648 176.117 -0.207 0.000 1.106 19 I CA 0.789 62.025 61.300 -0.107 0.000 1.411 19 I CB -0.236 37.670 38.000 -0.157 0.000 1.082 19 I HN 0.157 nan 8.210 nan 0.000 0.420 20 R N 0.128 120.506 120.500 -0.205 0.000 2.080 20 R HA -0.215 4.125 4.340 -0.001 0.000 0.236 20 R C 2.151 178.193 176.300 -0.430 0.000 1.137 20 R CA 2.012 57.851 56.100 -0.435 0.000 0.943 20 R CB -0.681 29.594 30.300 -0.042 0.000 0.846 20 R HN 0.324 nan 8.270 nan 0.000 0.431 21 W N 1.002 122.085 121.300 -0.362 0.000 2.305 21 W HA -0.234 4.426 4.660 -0.000 0.000 0.308 21 W C 2.173 178.529 176.519 -0.272 0.000 1.226 21 W CA 1.085 58.211 57.345 -0.365 0.000 1.253 21 W CB -0.467 28.974 29.460 -0.033 0.000 1.146 21 W HN 0.143 nan 8.180 nan 0.000 0.507 22 L N -0.413 120.846 121.223 0.061 0.000 2.095 22 L HA -0.036 4.304 4.340 -0.001 0.000 0.204 22 L C 2.069 178.883 176.870 -0.092 0.000 1.080 22 L CA 1.702 56.558 54.840 0.026 0.000 0.759 22 L CB -1.084 40.952 42.059 -0.038 0.000 0.914 22 L HN -0.036 nan 8.230 nan 0.000 0.439 23 L N -0.069 121.030 121.223 -0.207 0.000 1.990 23 L HA -0.251 4.088 4.340 -0.001 0.000 0.213 23 L C 2.745 179.499 176.870 -0.193 0.000 1.072 23 L CA 1.728 56.422 54.840 -0.244 0.000 0.755 23 L CB -1.148 40.639 42.059 -0.454 0.000 0.889 23 L HN 0.377 nan 8.230 nan 0.000 0.432 24 A N -0.173 122.501 122.820 -0.243 0.000 1.883 24 A HA -0.242 4.077 4.320 -0.001 0.000 0.217 24 A C 2.470 179.966 177.584 -0.147 0.000 1.186 24 A CA 2.069 53.964 52.037 -0.237 0.000 0.624 24 A CB -0.991 17.560 19.000 -0.748 0.000 0.822 24 A HN 0.438 nan 8.150 nan 0.000 0.444 25 A N -0.672 122.082 122.820 -0.111 0.000 2.070 25 A HA 0.251 4.570 4.320 -0.001 0.000 0.220 25 A C 2.258 179.821 177.584 -0.036 0.000 1.159 25 A CA 1.736 53.769 52.037 -0.006 0.000 0.656 25 A CB -0.680 18.377 19.000 0.094 0.000 0.800 25 A HN 1.089 nan 8.150 nan 0.000 0.453 26 A N -1.532 121.225 122.820 -0.105 0.000 2.169 26 A HA 0.408 4.727 4.320 -0.001 0.000 0.212 26 A C 1.695 179.155 177.584 -0.207 0.000 1.153 26 A CA 1.129 53.059 52.037 -0.178 0.000 0.756 26 A CB -0.842 17.949 19.000 -0.349 0.000 0.813 26 A HN 1.884 nan 8.150 nan 0.000 0.471 27 G N -1.128 107.581 108.800 -0.151 0.000 2.248 27 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.263 27 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.263 27 G C -0.217 174.587 174.900 -0.160 0.000 1.082 27 G CA 0.165 45.193 45.100 -0.120 0.000 0.863 27 G HN 0.901 nan 8.290 nan 0.000 0.495 28 V N 0.263 120.073 119.914 -0.173 0.000 2.444 28 V HA 0.400 4.519 4.120 -0.001 0.000 0.294 28 V C 0.360 176.462 176.094 0.013 0.000 1.022 28 V CA -0.930 61.270 62.300 -0.167 0.000 0.850 28 V CB 1.788 33.385 31.823 -0.376 0.000 0.992 28 V HN 0.448 nan 8.190 nan 0.000 0.426 29 E N 4.817 125.024 120.200 0.012 0.000 2.289 29 E HA 0.502 4.852 4.350 -0.001 0.000 0.278 29 E C -1.018 175.658 176.600 0.127 0.000 1.032 29 E CA -0.112 56.303 56.400 0.025 0.000 0.854 29 E CB 1.141 30.819 29.700 -0.037 0.000 1.046 29 E HN 0.573 nan 8.360 nan 0.000 0.409 30 F N -0.413 119.501 119.950 -0.060 0.000 2.603 30 F HA 0.589 5.116 4.527 -0.001 0.000 0.317 30 F C -0.451 175.316 175.800 -0.056 0.000 1.066 30 F CA -1.295 56.672 58.000 -0.055 0.000 0.941 30 F CB 1.245 40.210 39.000 -0.059 0.000 1.291 30 F HN 0.257 nan 8.300 nan 0.000 0.472 31 E N 0.854 121.121 120.200 0.111 0.000 2.221 31 E HA 0.475 4.824 4.350 -0.001 0.000 0.268 31 E C -1.241 175.351 176.600 -0.013 0.000 0.933 31 E CA -0.605 55.776 56.400 -0.032 0.000 0.809 31 E CB 1.984 31.654 29.700 -0.050 0.000 1.190 31 E HN 0.841 nan 8.360 nan 0.000 0.406 32 E N 1.315 121.426 120.200 -0.149 0.000 2.412 32 E HA 0.451 4.800 4.350 -0.001 0.000 0.255 32 E C -1.138 175.160 176.600 -0.504 0.000 0.933 32 E CA -0.928 55.267 56.400 -0.340 0.000 0.823 32 E CB 1.864 31.280 29.700 -0.473 0.000 1.352 32 E HN 0.303 nan 8.360 nan 0.000 0.406 33 E N 0.657 120.424 120.200 -0.722 0.000 2.539 33 E HA 0.216 4.565 4.350 -0.001 0.000 0.332 33 E C -1.980 174.357 176.600 -0.439 0.000 0.910 33 E CA -0.165 55.916 56.400 -0.531 0.000 0.785 33 E CB 0.318 29.638 29.700 -0.634 0.000 1.406 33 E HN 0.247 nan 8.360 nan 0.000 0.391 34 F N 3.377 123.337 119.950 0.016 0.000 2.396 34 F HA 0.357 4.883 4.527 -0.002 0.000 0.343 34 F C 0.293 176.148 175.800 0.091 0.000 1.104 34 F CA -0.696 57.352 58.000 0.080 0.000 1.161 34 F CB 0.672 39.736 39.000 0.105 0.000 1.146 34 F HN 0.381 nan 8.300 nan 0.000 0.522 35 L N 3.902 125.269 121.223 0.239 0.000 2.363 35 L HA 0.142 4.481 4.340 -0.001 0.000 0.286 35 L C 0.901 177.931 176.870 0.267 0.000 1.106 35 L CA 0.598 55.542 54.840 0.174 0.000 0.859 35 L CB -0.062 41.974 42.059 -0.037 0.000 1.223 35 L HN 0.691 nan 8.230 nan 0.000 0.446 36 E N 0.931 121.268 120.200 0.227 0.000 2.033 36 E HA 0.090 4.440 4.350 -0.001 0.000 0.194 36 E C 0.286 176.984 176.600 0.163 0.000 0.960 36 E CA 0.982 57.499 56.400 0.195 0.000 0.842 36 E CB 0.275 30.067 29.700 0.152 0.000 0.816 36 E HN 0.654 nan 8.360 nan 0.000 0.468 37 T N -2.523 112.112 114.554 0.134 0.000 2.916 37 T HA 0.369 4.718 4.350 -0.001 0.000 0.292 37 T C 0.528 175.303 174.700 0.124 0.000 1.064 37 T CA -0.722 61.449 62.100 0.118 0.000 1.011 37 T CB 2.358 71.277 68.868 0.084 0.000 1.152 37 T HN 0.145 nan 8.240 nan 0.000 0.510 38 R N 0.705 121.275 120.500 0.117 0.000 2.462 38 R HA -0.345 3.994 4.340 -0.001 0.000 0.238 38 R C 1.900 178.298 176.300 0.164 0.000 0.980 38 R CA 3.006 59.188 56.100 0.137 0.000 0.889 38 R CB -0.727 29.633 30.300 0.100 0.000 0.911 38 R HN 0.911 nan 8.270 nan 0.000 0.448 39 E N -0.616 119.657 120.200 0.121 0.000 2.072 39 E HA -0.206 4.143 4.350 -0.001 0.000 0.190 39 E C 2.181 178.848 176.600 0.111 0.000 0.982 39 E CA 1.071 57.531 56.400 0.100 0.000 0.803 39 E CB -0.149 29.595 29.700 0.073 0.000 0.755 39 E HN 0.518 nan 8.360 nan 0.000 0.453 40 Q N 0.116 119.996 119.800 0.133 0.000 2.077 40 Q HA -0.254 4.085 4.340 -0.001 0.000 0.206 40 Q C 2.114 178.216 176.000 0.171 0.000 0.989 40 Q CA 1.935 57.825 55.803 0.145 0.000 0.853 40 Q CB -0.318 28.516 28.738 0.160 0.000 0.907 40 Q HN 0.363 nan 8.270 nan 0.000 0.418 41 Y N 1.540 121.871 120.300 0.052 0.000 2.097 41 Y HA -0.218 4.331 4.550 -0.001 0.000 0.282 41 Y C 1.799 177.712 175.900 0.022 0.000 1.152 41 Y CA 1.866 59.985 58.100 0.032 0.000 1.136 41 Y CB -0.210 38.270 38.460 0.033 0.000 0.975 41 Y HN 0.092 nan 8.280 nan 0.000 0.498 42 E N 0.066 120.224 120.200 -0.070 0.000 2.265 42 E HA -0.197 4.152 4.350 -0.001 0.000 0.196 42 E C 1.993 178.505 176.600 -0.146 0.000 0.996 42 E CA 1.165 57.444 56.400 -0.201 0.000 0.832 42 E CB -0.045 29.625 29.700 -0.049 0.000 0.756 42 E HN 0.585 nan 8.360 nan 0.000 0.491 43 K N 0.250 120.612 120.400 -0.062 0.000 2.007 43 K HA -0.043 4.276 4.320 -0.001 0.000 0.206 43 K C 2.178 178.731 176.600 -0.078 0.000 1.047 43 K CA 1.167 57.426 56.287 -0.045 0.000 0.937 43 K CB -0.093 32.417 32.500 0.017 0.000 0.718 43 K HN 0.065 nan 8.250 nan 0.000 0.438 44 M N 1.091 120.670 119.600 -0.035 0.000 2.106 44 M HA -0.257 4.222 4.480 -0.001 0.000 0.259 44 M C 2.398 178.601 176.300 -0.161 0.000 1.068 44 M CA 1.681 56.979 55.300 -0.003 0.000 1.100 44 M CB -0.418 32.202 32.600 0.034 0.000 1.351 44 M HN 0.178 nan 8.290 nan 0.000 0.404 45 Q N 0.619 120.278 119.800 -0.236 0.000 1.985 45 Q HA -0.187 4.153 4.340 -0.001 0.000 0.207 45 Q C 1.666 177.525 176.000 -0.234 0.000 0.996 45 Q CA 1.473 57.110 55.803 -0.277 0.000 0.851 45 Q CB 0.064 28.564 28.738 -0.397 0.000 0.921 45 Q HN 0.290 nan 8.270 nan 0.000 0.418 46 K N 0.581 120.853 120.400 -0.214 0.000 2.487 46 K HA -0.005 4.314 4.320 -0.001 0.000 0.192 46 K C 0.275 176.750 176.600 -0.208 0.000 1.027 46 K CA 0.470 56.650 56.287 -0.178 0.000 1.054 46 K CB 0.321 32.742 32.500 -0.132 0.000 0.824 46 K HN 0.250 nan 8.250 nan 0.000 0.510 47 D N 0.422 120.634 120.400 -0.313 0.000 2.340 47 D HA 0.076 4.715 4.640 -0.001 0.000 0.217 47 D C 0.692 176.634 176.300 -0.596 0.000 1.081 47 D CA 0.191 53.929 54.000 -0.437 0.000 0.842 47 D CB 0.371 40.857 40.800 -0.523 0.000 0.934 47 D HN 0.270 nan 8.370 nan 0.000 0.511 48 G N 1.463 110.009 108.800 -0.423 0.000 2.256 48 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.272 48 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.272 48 G C 0.666 175.421 174.900 -0.241 0.000 1.076 48 G CA 0.065 44.993 45.100 -0.286 0.000 0.882 48 G HN 0.355 nan 8.290 nan 0.000 0.497 49 H N -0.834 118.150 119.070 -0.144 0.000 2.460 49 H HA 0.229 4.785 4.556 -0.001 0.000 0.297 49 H C 1.764 176.989 175.328 -0.172 0.000 1.023 49 H CA 0.485 56.431 56.048 -0.170 0.000 1.321 49 H CB 0.157 29.791 29.762 -0.214 0.000 1.455 49 H HN 0.420 nan 8.280 nan 0.000 0.539 50 L N 2.470 123.666 121.223 -0.046 0.000 2.282 50 L HA 0.049 4.388 4.340 -0.001 0.000 0.287 50 L C 1.286 178.082 176.870 -0.122 0.000 1.075 50 L CA -0.370 54.431 54.840 -0.066 0.000 0.839 50 L CB 1.103 43.142 42.059 -0.034 0.000 1.219 50 L HN 0.049 nan 8.230 nan 0.000 0.434 51 L N 3.854 124.957 121.223 -0.200 0.000 1.951 51 L HA -0.215 4.124 4.340 -0.001 0.000 0.222 51 L C 1.370 177.963 176.870 -0.462 0.000 1.078 51 L CA 2.295 56.884 54.840 -0.419 0.000 0.778 51 L CB -0.329 41.349 42.059 -0.635 0.000 0.893 51 L HN 0.415 nan 8.230 nan 0.000 0.436 52 F N 0.286 120.235 119.950 -0.002 0.000 2.713 52 F HA 0.408 4.935 4.527 -0.001 0.000 0.294 52 F C 1.507 177.319 175.800 0.021 0.000 1.152 52 F CA -0.087 57.917 58.000 0.006 0.000 1.385 52 F CB -0.716 38.291 39.000 0.012 0.000 0.981 52 F HN 0.268 nan 8.300 nan 0.000 0.514 53 G N 1.415 110.272 108.800 0.095 0.000 2.246 53 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.273 53 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.273 53 G C -0.183 174.835 174.900 0.197 0.000 1.055 53 G CA 0.253 45.406 45.100 0.087 0.000 0.851 53 G HN 0.527 nan 8.290 nan 0.000 0.500 54 Q N -1.860 118.055 119.800 0.193 0.000 2.352 54 Q HA 0.632 4.971 4.340 -0.001 0.000 0.270 54 Q C -0.284 175.820 176.000 0.174 0.000 1.006 54 Q CA -0.971 54.967 55.803 0.225 0.000 0.880 54 Q CB 2.092 30.944 28.738 0.189 0.000 1.392 54 Q HN 0.967 nan 8.270 nan 0.000 0.401 55 V N -1.304 118.716 119.914 0.176 0.000 2.904 55 V HA 0.562 4.682 4.120 -0.001 0.000 0.305 55 V C -2.226 174.002 176.094 0.222 0.000 1.067 55 V CA -1.927 60.474 62.300 0.169 0.000 1.044 55 V CB -0.153 31.753 31.823 0.139 0.000 1.050 55 V HN 0.666 nan 8.190 nan 0.000 0.475 56 P HA 0.273 nan 4.420 nan 0.000 0.269 56 P C -0.909 176.446 177.300 0.092 0.000 1.205 56 P CA 0.049 63.224 63.100 0.125 0.000 0.780 56 P CB 0.241 31.933 31.700 -0.015 0.000 0.858 57 L N 2.475 123.755 121.223 0.095 0.000 2.436 57 L HA 0.563 4.902 4.340 -0.001 0.000 0.268 57 L C -1.470 175.455 176.870 0.090 0.000 0.974 57 L CA -0.468 54.380 54.840 0.014 0.000 0.826 57 L CB 2.269 44.244 42.059 -0.140 0.000 1.291 57 L HN 0.059 nan 8.230 nan 0.000 0.406 58 V N 4.614 124.551 119.914 0.039 0.000 2.439 58 V HA 0.322 4.441 4.120 -0.001 0.000 0.277 58 V C -0.135 175.988 176.094 0.049 0.000 1.008 58 V CA -0.579 61.765 62.300 0.073 0.000 0.846 58 V CB 1.342 33.177 31.823 0.020 0.000 1.031 58 V HN 0.822 nan 8.190 nan 0.000 0.441 59 E N 4.828 125.088 120.200 0.101 0.000 2.292 59 E HA 0.416 4.765 4.350 -0.001 0.000 0.265 59 E C -0.812 175.827 176.600 0.064 0.000 1.093 59 E CA 0.257 56.693 56.400 0.060 0.000 0.922 59 E CB 0.650 30.421 29.700 0.119 0.000 1.001 59 E HN 0.638 nan 8.360 nan 0.000 0.444 60 I N 3.072 123.670 120.570 0.046 0.000 2.842 60 I HA 0.065 4.235 4.170 -0.001 0.000 0.297 60 I C -1.128 175.034 176.117 0.075 0.000 1.380 60 I CA -0.557 60.792 61.300 0.082 0.000 1.018 60 I CB 1.702 39.780 38.000 0.130 0.000 1.311 60 I HN 0.522 nan 8.210 nan 0.000 0.439 61 D N 5.248 125.702 120.400 0.091 0.000 2.702 61 D HA -0.171 4.468 4.640 -0.001 0.000 0.233 61 D C 0.933 177.247 176.300 0.022 0.000 1.164 61 D CA 1.830 55.874 54.000 0.072 0.000 0.638 61 D CB -0.943 39.938 40.800 0.134 0.000 1.041 61 D HN 1.199 nan 8.370 nan 0.000 0.422 62 G N -1.947 106.860 108.800 0.013 0.000 2.179 62 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.260 62 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.260 62 G C 0.310 175.192 174.900 -0.031 0.000 0.977 62 G CA 0.553 45.649 45.100 -0.007 0.000 0.641 62 G HN 0.468 nan 8.290 nan 0.000 0.533 63 M N 0.017 119.589 119.600 -0.047 0.000 2.508 63 M HA 0.676 5.155 4.480 -0.001 0.000 0.327 63 M C 0.344 176.596 176.300 -0.079 0.000 1.160 63 M CA -0.507 54.744 55.300 -0.082 0.000 0.980 63 M CB 1.933 34.449 32.600 -0.140 0.000 1.693 63 M HN -0.009 nan 8.290 nan 0.000 0.452 64 M N 3.924 123.468 119.600 -0.093 0.000 2.385 64 M HA 0.408 4.887 4.480 -0.001 0.000 0.346 64 M C -1.043 175.192 176.300 -0.109 0.000 1.180 64 M CA -0.347 54.889 55.300 -0.105 0.000 1.154 64 M CB 0.044 32.565 32.600 -0.131 0.000 1.251 64 M HN 0.543 nan 8.290 nan 0.000 0.430 65 L N 1.074 122.236 121.223 -0.101 0.000 2.461 65 L HA 0.204 4.543 4.340 -0.001 0.000 0.272 65 L C 1.274 178.104 176.870 -0.067 0.000 1.197 65 L CA 0.165 54.947 54.840 -0.097 0.000 0.836 65 L CB 0.545 42.549 42.059 -0.092 0.000 1.105 65 L HN 0.672 nan 8.230 nan 0.000 0.477 66 T N -1.541 112.981 114.554 -0.054 0.000 3.074 66 T HA 0.076 4.425 4.350 -0.001 0.000 0.258 66 T C 0.233 174.949 174.700 0.026 0.000 0.891 66 T CA -0.228 61.858 62.100 -0.024 0.000 0.867 66 T CB 0.461 69.297 68.868 -0.054 0.000 1.261 66 T HN 0.508 nan 8.240 nan 0.000 0.537 67 Q N 2.138 121.960 119.800 0.038 0.000 2.271 67 Q HA 0.406 4.746 4.340 -0.001 0.000 0.258 67 Q C 0.975 177.002 176.000 0.044 0.000 0.936 67 Q CA -0.215 55.634 55.803 0.078 0.000 0.909 67 Q CB 1.697 30.517 28.738 0.136 0.000 1.253 67 Q HN 0.310 nan 8.270 nan 0.000 0.440 68 T N 1.744 116.324 114.554 0.043 0.000 2.516 68 T HA -0.243 4.106 4.350 -0.001 0.000 0.261 68 T C 1.556 176.261 174.700 0.008 0.000 1.130 68 T CA 1.559 63.669 62.100 0.017 0.000 1.193 68 T CB -0.107 68.778 68.868 0.028 0.000 0.864 68 T HN 0.543 nan 8.240 nan 0.000 0.410 69 R N 0.888 121.409 120.500 0.036 0.000 2.303 69 R HA 0.049 4.388 4.340 -0.001 0.000 0.225 69 R C 2.602 178.918 176.300 0.027 0.000 1.114 69 R CA 0.761 56.887 56.100 0.045 0.000 1.007 69 R CB -0.403 29.949 30.300 0.086 0.000 0.861 69 R HN 0.471 nan 8.270 nan 0.000 0.471 70 A N 0.745 123.580 122.820 0.026 0.000 1.897 70 A HA -0.097 4.223 4.320 -0.001 0.000 0.215 70 A C 1.984 179.571 177.584 0.005 0.000 1.181 70 A CA 0.982 53.033 52.037 0.023 0.000 0.620 70 A CB -0.212 18.802 19.000 0.024 0.000 0.821 70 A HN 0.201 nan 8.150 nan 0.000 0.443 71 I N -0.529 120.031 120.570 -0.018 0.000 2.353 71 I HA -0.165 4.004 4.170 -0.001 0.000 0.248 71 I C 2.271 178.333 176.117 -0.091 0.000 1.119 71 I CA 0.709 61.998 61.300 -0.018 0.000 1.417 71 I CB -0.384 37.596 38.000 -0.034 0.000 1.078 71 I HN 0.238 nan 8.210 nan 0.000 0.421 72 L N 0.340 121.448 121.223 -0.192 0.000 2.079 72 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 72 L C 2.483 179.012 176.870 -0.569 0.000 1.081 72 L CA 1.370 55.933 54.840 -0.462 0.000 0.752 72 L CB -0.372 41.352 42.059 -0.559 0.000 0.896 72 L HN 0.221 nan 8.230 nan 0.000 0.433 73 S N -1.915 113.624 115.700 -0.268 0.000 2.501 73 S HA -0.098 4.372 4.470 -0.001 0.000 0.220 73 S C 1.602 176.205 174.600 0.006 0.000 0.997 73 S CA 0.101 58.239 58.200 -0.103 0.000 0.919 73 S CB -0.149 63.170 63.200 0.199 0.000 0.778 73 S HN 0.368 nan 8.310 nan 0.000 0.523 74 Y N 2.540 122.750 120.300 -0.150 0.000 2.153 74 Y HA -0.002 4.547 4.550 -0.001 0.000 0.289 74 Y C 1.766 177.524 175.900 -0.237 0.000 1.127 74 Y CA 0.928 58.940 58.100 -0.148 0.000 1.131 74 Y CB -0.759 37.619 38.460 -0.136 0.000 0.995 74 Y HN 0.061 nan 8.280 nan 0.000 0.505 75 L N 0.813 121.792 121.223 -0.407 0.000 1.971 75 L HA -0.201 4.138 4.340 -0.001 0.000 0.215 75 L C 2.660 179.252 176.870 -0.463 0.000 1.072 75 L CA 2.384 56.928 54.840 -0.493 0.000 0.758 75 L CB -1.639 40.255 42.059 -0.276 0.000 0.889 75 L HN 0.334 nan 8.230 nan 0.000 0.433 76 A N -1.652 120.852 122.820 -0.526 0.000 2.225 76 A HA 0.060 4.380 4.320 -0.001 0.000 0.215 76 A C 2.201 179.574 177.584 -0.353 0.000 1.164 76 A CA 1.599 53.287 52.037 -0.582 0.000 0.710 76 A CB -0.626 17.611 19.000 -1.271 0.000 0.780 76 A HN 0.441 nan 8.150 nan 0.000 0.473 77 A N -0.915 121.758 122.820 -0.244 0.000 2.026 77 A HA 0.213 4.533 4.320 -0.001 0.000 0.201 77 A C 1.938 179.409 177.584 -0.188 0.000 1.318 77 A CA 0.929 52.943 52.037 -0.039 0.000 0.857 77 A CB -0.172 18.898 19.000 0.116 0.000 0.939 77 A HN 0.360 nan 8.150 nan 0.000 0.476 78 K N -0.779 119.347 120.400 -0.457 0.000 1.991 78 K HA -0.146 4.174 4.320 -0.001 0.000 0.212 78 K C -0.488 175.833 176.600 -0.465 0.000 1.049 78 K CA 1.239 57.146 56.287 -0.632 0.000 0.932 78 K CB -0.304 31.464 32.500 -1.221 0.000 0.717 78 K HN 0.410 nan 8.250 nan 0.000 0.441 79 Y N 1.553 121.737 120.300 -0.192 0.000 2.504 79 Y HA 0.141 4.691 4.550 -0.000 0.000 0.351 79 Y C -0.100 175.743 175.900 -0.095 0.000 0.988 79 Y CA -0.914 57.110 58.100 -0.127 0.000 1.239 79 Y CB -0.174 38.204 38.460 -0.137 0.000 1.128 79 Y HN 0.100 nan 8.280 nan 0.000 0.525 80 N N 3.851 122.592 118.700 0.068 0.000 2.775 80 N HA -0.084 4.655 4.740 -0.001 0.000 0.321 80 N C 0.321 175.863 175.510 0.052 0.000 1.172 80 N CA 0.141 53.218 53.050 0.045 0.000 1.171 80 N CB -0.019 38.492 38.487 0.040 0.000 1.415 80 N HN 0.544 nan 8.380 nan 0.000 0.533 81 L N 1.044 122.296 121.223 0.048 0.000 2.766 81 L HA 0.184 4.523 4.340 -0.001 0.000 0.242 81 L C -0.280 176.678 176.870 0.146 0.000 1.136 81 L CA 0.220 55.101 54.840 0.068 0.000 0.933 81 L CB -0.738 41.357 42.059 0.060 0.000 1.241 81 L HN 0.324 nan 8.230 nan 0.000 0.522 82 Y N 0.459 120.813 120.300 0.089 0.000 2.320 82 Y HA 0.533 5.082 4.550 -0.001 0.000 0.324 82 Y C 1.471 177.406 175.900 0.059 0.000 1.190 82 Y CA -0.733 57.432 58.100 0.108 0.000 1.215 82 Y CB 0.970 39.467 38.460 0.062 0.000 1.221 82 Y HN 0.036 nan 8.280 nan 0.000 0.486 83 G N 2.478 111.422 108.800 0.241 0.000 2.379 83 G HA2 -0.017 3.942 3.960 -0.001 0.000 0.287 83 G HA3 -0.017 3.942 3.960 -0.001 0.000 0.287 83 G C 0.632 175.576 174.900 0.074 0.000 1.422 83 G CA -0.055 45.116 45.100 0.119 0.000 1.081 83 G HN 0.725 nan 8.290 nan 0.000 0.569 84 K N -1.018 119.409 120.400 0.046 0.000 2.078 84 K HA 0.113 4.433 4.320 -0.001 0.000 0.203 84 K C 0.361 176.967 176.600 0.009 0.000 1.043 84 K CA 0.431 56.734 56.287 0.028 0.000 0.960 84 K CB 0.086 32.601 32.500 0.026 0.000 0.761 84 K HN 0.313 nan 8.250 nan 0.000 0.448 85 D N -0.277 120.127 120.400 0.006 0.000 2.385 85 D HA 0.161 4.800 4.640 -0.001 0.000 0.254 85 D C 0.878 177.160 176.300 -0.031 0.000 1.053 85 D CA -0.384 53.610 54.000 -0.010 0.000 0.992 85 D CB 1.752 42.550 40.800 -0.003 0.000 1.145 85 D HN -0.214 nan 8.370 nan 0.000 0.523 86 L N 1.420 122.617 121.223 -0.043 0.000 2.131 86 L HA -0.096 4.244 4.340 -0.001 0.000 0.210 86 L C 2.218 179.054 176.870 -0.057 0.000 1.092 86 L CA 1.425 56.226 54.840 -0.065 0.000 0.759 86 L CB -0.305 41.719 42.059 -0.057 0.000 0.903 86 L HN 0.332 nan 8.230 nan 0.000 0.435 87 K N -0.498 119.881 120.400 -0.036 0.000 2.097 87 K HA -0.145 4.175 4.320 -0.001 0.000 0.205 87 K C 2.010 178.591 176.600 -0.032 0.000 1.050 87 K CA 1.265 57.533 56.287 -0.032 0.000 0.938 87 K CB -0.101 32.389 32.500 -0.016 0.000 0.718 87 K HN 0.408 nan 8.250 nan 0.000 0.442 88 E N 0.577 120.769 120.200 -0.013 0.000 2.028 88 E HA -0.167 4.182 4.350 -0.001 0.000 0.191 88 E C 2.176 178.775 176.600 -0.002 0.000 0.988 88 E CA 0.719 57.124 56.400 0.008 0.000 0.799 88 E CB -0.028 29.694 29.700 0.038 0.000 0.755 88 E HN 0.162 nan 8.360 nan 0.000 0.447 89 R N 1.127 121.615 120.500 -0.020 0.000 2.120 89 R HA -0.119 4.220 4.340 -0.001 0.000 0.234 89 R C 2.259 178.522 176.300 -0.062 0.000 1.123 89 R CA 0.891 56.962 56.100 -0.047 0.000 0.975 89 R CB -0.245 29.911 30.300 -0.240 0.000 0.866 89 R HN 0.147 nan 8.270 nan 0.000 0.446 90 V N 1.049 120.912 119.914 -0.086 0.000 2.453 90 V HA -0.140 3.979 4.120 -0.001 0.000 0.247 90 V C 2.287 178.291 176.094 -0.149 0.000 1.048 90 V CA 1.302 63.548 62.300 -0.090 0.000 1.049 90 V CB -0.319 31.456 31.823 -0.080 0.000 0.672 90 V HN 0.337 nan 8.190 nan 0.000 0.457 91 R N -0.140 120.236 120.500 -0.207 0.000 2.073 91 R HA -0.106 4.233 4.340 -0.001 0.000 0.234 91 R C 2.234 178.141 176.300 -0.655 0.000 1.134 91 R CA 2.089 57.903 56.100 -0.478 0.000 0.952 91 R CB -0.629 29.455 30.300 -0.360 0.000 0.850 91 R HN 0.482 nan 8.270 nan 0.000 0.433 92 I N 1.091 121.517 120.570 -0.240 0.000 2.091 92 I HA -0.323 3.846 4.170 -0.001 0.000 0.239 92 I C 2.129 178.226 176.117 -0.034 0.000 1.061 92 I CA 1.520 62.786 61.300 -0.058 0.000 1.317 92 I CB -0.520 37.612 38.000 0.221 0.000 1.031 92 I HN 0.174 nan 8.210 nan 0.000 0.401 93 D N 0.414 120.871 120.400 0.095 0.000 2.149 93 D HA -0.189 4.450 4.640 -0.001 0.000 0.198 93 D C 2.336 178.669 176.300 0.054 0.000 0.990 93 D CA 1.397 55.500 54.000 0.171 0.000 0.839 93 D CB -0.021 40.878 40.800 0.165 0.000 0.948 93 D HN 0.304 nan 8.370 nan 0.000 0.460 94 M N -0.359 119.203 119.600 -0.063 0.000 2.059 94 M HA -0.217 4.263 4.480 -0.001 0.000 0.259 94 M C 2.277 178.628 176.300 0.085 0.000 1.072 94 M CA 1.246 56.520 55.300 -0.043 0.000 1.117 94 M CB -0.421 32.089 32.600 -0.151 0.000 1.320 94 M HN 0.072 nan 8.290 nan 0.000 0.408 95 Y N 0.347 120.687 120.300 0.067 0.000 2.097 95 Y HA -0.167 4.382 4.550 -0.002 0.000 0.282 95 Y C 2.742 178.668 175.900 0.042 0.000 1.152 95 Y CA 1.092 59.285 58.100 0.155 0.000 1.136 95 Y CB -1.789 36.801 38.460 0.217 0.000 0.975 95 Y HN 0.270 nan 8.280 nan 0.000 0.498 96 A N -0.263 122.565 122.820 0.014 0.000 2.084 96 A HA -0.262 4.057 4.320 -0.001 0.000 0.221 96 A C 1.924 179.475 177.584 -0.055 0.000 1.161 96 A CA 2.095 53.990 52.037 -0.237 0.000 0.653 96 A CB -0.925 17.824 19.000 -0.418 0.000 0.802 96 A HN 0.516 nan 8.150 nan 0.000 0.457 97 D N -1.317 119.116 120.400 0.055 0.000 2.162 97 D HA 0.061 4.700 4.640 -0.001 0.000 0.205 97 D C 2.041 178.377 176.300 0.060 0.000 0.964 97 D CA 1.263 55.308 54.000 0.076 0.000 0.847 97 D CB -0.286 40.569 40.800 0.092 0.000 0.988 97 D HN 0.279 nan 8.370 nan 0.000 0.480 98 G N -0.427 108.439 108.800 0.110 0.000 2.404 98 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.215 98 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.215 98 G C 1.715 176.475 174.900 -0.233 0.000 1.174 98 G CA 1.852 47.028 45.100 0.127 0.000 0.780 98 G HN 0.425 nan 8.290 nan 0.000 0.537 99 T N -0.754 113.704 114.554 -0.160 0.000 2.622 99 T HA -0.228 4.121 4.350 -0.001 0.000 0.266 99 T C 2.247 176.803 174.700 -0.240 0.000 1.047 99 T CA 1.842 63.773 62.100 -0.280 0.000 1.159 99 T CB -0.542 68.176 68.868 -0.251 0.000 0.863 99 T HN 0.279 nan 8.240 nan 0.000 0.422 100 Q N 1.551 121.268 119.800 -0.138 0.000 2.156 100 Q HA -0.217 4.122 4.340 -0.001 0.000 0.211 100 Q C 1.981 177.943 176.000 -0.062 0.000 0.995 100 Q CA 2.362 58.130 55.803 -0.059 0.000 0.877 100 Q CB -0.679 28.071 28.738 0.019 0.000 0.920 100 Q HN 0.610 nan 8.270 nan 0.000 0.416 101 D N -0.747 119.600 120.400 -0.088 0.000 2.084 101 D HA -0.151 4.489 4.640 -0.001 0.000 0.194 101 D C 1.824 178.049 176.300 -0.125 0.000 0.990 101 D CA 1.137 55.100 54.000 -0.061 0.000 0.826 101 D CB -0.360 40.445 40.800 0.009 0.000 0.971 101 D HN 0.256 nan 8.370 nan 0.000 0.453 102 L N 0.713 121.736 121.223 -0.332 0.000 2.012 102 L HA -0.157 4.182 4.340 -0.001 0.000 0.210 102 L C 2.375 179.151 176.870 -0.156 0.000 1.073 102 L CA 1.639 56.271 54.840 -0.346 0.000 0.748 102 L CB -0.594 41.069 42.059 -0.661 0.000 0.891 102 L HN 0.008 nan 8.230 nan 0.000 0.431 103 M N -2.144 117.372 119.600 -0.140 0.000 2.117 103 M HA -0.250 4.230 4.480 -0.001 0.000 0.262 103 M C 2.145 178.445 176.300 -0.000 0.000 1.065 103 M CA 1.766 57.033 55.300 -0.055 0.000 1.114 103 M CB -0.338 32.227 32.600 -0.058 0.000 1.361 103 M HN 0.269 nan 8.290 nan 0.000 0.408 104 M N -0.282 119.317 119.600 -0.000 0.000 2.460 104 M HA -0.059 4.420 4.480 -0.001 0.000 0.263 104 M C 1.865 178.190 176.300 0.041 0.000 1.071 104 M CA 1.479 56.804 55.300 0.042 0.000 1.096 104 M CB -0.335 32.290 32.600 0.042 0.000 1.408 104 M HN 0.233 nan 8.290 nan 0.000 0.463 105 M N -1.310 118.297 119.600 0.011 0.000 2.132 105 M HA -0.172 4.307 4.480 -0.001 0.000 0.263 105 M C 1.938 178.228 176.300 -0.016 0.000 1.065 105 M CA 1.540 56.839 55.300 -0.002 0.000 1.122 105 M CB -0.486 32.108 32.600 -0.010 0.000 1.365 105 M HN 0.207 nan 8.290 nan 0.000 0.411 106 I N 0.270 120.846 120.570 0.009 0.000 2.202 106 I HA -0.212 3.958 4.170 -0.001 0.000 0.242 106 I C 2.688 178.861 176.117 0.093 0.000 1.091 106 I CA 1.211 62.538 61.300 0.046 0.000 1.368 106 I CB -0.675 37.385 38.000 0.100 0.000 1.058 106 I HN 0.223 nan 8.210 nan 0.000 0.410 107 A N -0.197 122.695 122.820 0.120 0.000 2.076 107 A HA -0.145 4.174 4.320 -0.001 0.000 0.220 107 A C 2.355 180.100 177.584 0.269 0.000 1.160 107 A CA 1.842 53.996 52.037 0.196 0.000 0.653 107 A CB -0.585 18.533 19.000 0.196 0.000 0.801 107 A HN 0.339 nan 8.150 nan 0.000 0.455 108 V N -1.621 118.415 119.914 0.203 0.000 3.661 108 V HA 0.297 4.416 4.120 -0.001 0.000 0.271 108 V C 2.333 178.558 176.094 0.218 0.000 1.315 108 V CA 1.154 63.620 62.300 0.277 0.000 1.072 108 V CB -0.018 31.896 31.823 0.150 0.000 0.830 108 V HN 0.532 nan 8.190 nan 0.000 0.443 109 A N 1.198 124.045 122.820 0.046 0.000 1.978 109 A HA -0.052 4.267 4.320 -0.001 0.000 0.220 109 A C 0.238 177.797 177.584 -0.041 0.000 1.170 109 A CA 2.018 53.983 52.037 -0.120 0.000 0.636 109 A CB -1.660 17.034 19.000 -0.510 0.000 0.810 109 A HN 0.587 nan 8.150 nan 0.000 0.448 110 P HA -0.064 nan 4.420 nan 0.000 0.222 110 P C 0.652 177.846 177.300 -0.177 0.000 1.147 110 P CA 0.708 63.766 63.100 -0.071 0.000 0.790 110 P CB -0.127 31.478 31.700 -0.158 0.000 0.780 111 F N -0.747 119.215 119.950 0.020 0.000 2.748 111 F HA 0.038 4.564 4.527 -0.001 0.000 0.299 111 F C 1.353 177.150 175.800 -0.005 0.000 1.154 111 F CA 0.647 58.645 58.000 -0.005 0.000 1.446 111 F CB -0.460 38.531 39.000 -0.016 0.000 1.112 111 F HN -0.225 nan 8.300 nan 0.000 0.584 112 K N -0.283 120.192 120.400 0.125 0.000 2.155 112 K HA 0.306 4.625 4.320 -0.001 0.000 0.237 112 K C 0.812 177.443 176.600 0.052 0.000 1.040 112 K CA -0.178 56.154 56.287 0.075 0.000 0.912 112 K CB 0.263 32.788 32.500 0.041 0.000 1.137 112 K HN 0.011 nan 8.250 nan 0.000 0.498 121 Y N 3.370 123.692 120.300 0.037 0.000 2.181 121 Y HA 0.106 4.655 4.550 -0.001 0.000 0.288 121 Y C 2.234 178.157 175.900 0.040 0.000 1.146 121 Y CA 1.806 59.929 58.100 0.039 0.000 1.164 121 Y CB -0.422 38.059 38.460 0.035 0.000 0.982 121 Y HN 0.391 nan 8.280 nan 0.000 0.515 122 D N -0.411 120.105 120.400 0.194 0.000 2.264 122 D HA -0.120 4.519 4.640 -0.001 0.000 0.208 122 D C 2.027 178.380 176.300 0.088 0.000 0.966 122 D CA 0.805 54.879 54.000 0.123 0.000 0.864 122 D CB -0.018 40.839 40.800 0.095 0.000 0.933 122 D HN 0.292 nan 8.370 nan 0.000 0.499 123 L N 0.585 121.851 121.223 0.071 0.000 2.127 123 L HA 0.039 4.378 4.340 -0.001 0.000 0.203 123 L C 2.161 179.062 176.870 0.052 0.000 1.080 123 L CA 0.883 55.751 54.840 0.047 0.000 0.768 123 L CB -0.177 41.898 42.059 0.026 0.000 0.924 123 L HN -0.127 nan 8.230 nan 0.000 0.444 124 I N -0.891 119.713 120.570 0.057 0.000 2.264 124 I HA -0.305 3.864 4.170 -0.001 0.000 0.248 124 I C 2.189 178.351 176.117 0.075 0.000 1.111 124 I CA 0.872 62.209 61.300 0.062 0.000 1.382 124 I CB -0.354 37.686 38.000 0.066 0.000 1.060 124 I HN 0.280 nan 8.210 nan 0.000 0.418 125 L N 0.182 121.465 121.223 0.100 0.000 2.056 125 L HA -0.150 4.189 4.340 -0.001 0.000 0.207 125 L C 2.676 179.599 176.870 0.089 0.000 1.078 125 L CA 1.735 56.640 54.840 0.108 0.000 0.749 125 L CB -0.810 41.322 42.059 0.122 0.000 0.901 125 L HN 0.117 nan 8.230 nan 0.000 0.433 126 S N -1.047 114.694 115.700 0.069 0.000 2.382 126 S HA -0.186 4.284 4.470 -0.001 0.000 0.228 126 S C 2.115 176.730 174.600 0.026 0.000 1.027 126 S CA 1.100 59.331 58.200 0.052 0.000 0.991 126 S CB -0.232 62.990 63.200 0.036 0.000 0.823 126 S HN 0.330 nan 8.310 nan 0.000 0.469 127 R N 0.715 121.228 120.500 0.022 0.000 2.115 127 R HA 0.100 4.440 4.340 -0.001 0.000 0.226 127 R C 2.303 178.604 176.300 0.001 0.000 1.100 127 R CA 0.989 57.087 56.100 -0.002 0.000 0.980 127 R CB -0.258 30.090 30.300 0.080 0.000 0.875 127 R HN 0.403 nan 8.270 nan 0.000 0.445 128 A N 0.976 123.776 122.820 -0.033 0.000 1.874 128 A HA -0.144 4.175 4.320 -0.001 0.000 0.214 128 A C 1.941 179.339 177.584 -0.311 0.000 1.189 128 A CA 1.477 53.311 52.037 -0.339 0.000 0.615 128 A CB -0.287 18.498 19.000 -0.358 0.000 0.830 128 A HN 0.266 nan 8.150 nan 0.000 0.443 129 K N -0.525 119.910 120.400 0.058 0.000 2.097 129 K HA -0.053 4.266 4.320 -0.001 0.000 0.205 129 K C 1.466 178.234 176.600 0.281 0.000 1.050 129 K CA 2.377 58.857 56.287 0.322 0.000 0.938 129 K CB -0.510 32.167 32.500 0.296 0.000 0.718 129 K HN 0.325 nan 8.250 nan 0.000 0.442 130 T N -0.675 113.941 114.554 0.103 0.000 3.034 130 T HA 0.185 4.534 4.350 -0.001 0.000 0.248 130 T C 1.734 176.412 174.700 -0.037 0.000 1.040 130 T CA 0.259 62.395 62.100 0.060 0.000 1.107 130 T CB 0.082 68.963 68.868 0.022 0.000 0.932 130 T HN 0.181 nan 8.240 nan 0.000 0.474 131 R N -0.607 119.802 120.500 -0.151 0.000 2.056 131 R HA 0.152 4.491 4.340 -0.001 0.000 0.215 131 R C 1.917 177.989 176.300 -0.380 0.000 1.205 131 R CA 0.618 56.516 56.100 -0.336 0.000 1.020 131 R CB -0.033 29.921 30.300 -0.577 0.000 0.911 131 R HN 0.311 nan 8.270 nan 0.000 0.451 132 Y N -0.337 119.816 120.300 -0.245 0.000 2.177 132 Y HA -0.055 4.495 4.550 -0.001 0.000 0.291 132 Y C 2.099 177.889 175.900 -0.183 0.000 1.117 132 Y CA 0.951 58.897 58.100 -0.256 0.000 1.114 132 Y CB -0.540 37.749 38.460 -0.285 0.000 1.017 132 Y HN -0.019 nan 8.280 nan 0.000 0.505 133 F N 0.032 119.948 119.950 -0.057 0.000 2.091 133 F HA -0.135 4.391 4.527 -0.001 0.000 0.299 133 F C -0.502 175.043 175.800 -0.425 0.000 1.103 133 F CA 0.756 58.512 58.000 -0.406 0.000 1.228 133 F CB -2.486 35.856 39.000 -1.096 0.000 0.984 133 F HN 0.076 nan 8.300 nan 0.000 0.477 134 P HA -0.129 nan 4.420 nan 0.000 0.219 134 P C 1.995 179.292 177.300 -0.006 0.000 1.146 134 P CA 1.278 64.468 63.100 0.149 0.000 0.808 134 P CB -0.026 31.785 31.700 0.185 0.000 0.779 135 V N -1.688 118.137 119.914 -0.149 0.000 2.323 135 V HA -0.185 3.935 4.120 -0.001 0.000 0.244 135 V C 2.083 177.934 176.094 -0.406 0.000 1.041 135 V CA 1.633 63.749 62.300 -0.307 0.000 1.025 135 V CB -1.365 30.181 31.823 -0.462 0.000 0.656 135 V HN -0.036 nan 8.190 nan 0.000 0.451 136 F N 0.790 120.642 119.950 -0.164 0.000 2.216 136 F HA -0.117 4.409 4.527 -0.001 0.000 0.300 136 F C 2.424 178.101 175.800 -0.204 0.000 1.085 136 F CA 1.669 59.513 58.000 -0.261 0.000 1.326 136 F CB -0.532 38.310 39.000 -0.264 0.000 1.027 136 F HN 0.211 nan 8.300 nan 0.000 0.497 137 E N 1.332 121.548 120.200 0.026 0.000 2.051 137 E HA -0.231 4.118 4.350 -0.001 0.000 0.192 137 E C 2.042 178.668 176.600 0.045 0.000 0.991 137 E CA 1.920 58.363 56.400 0.072 0.000 0.799 137 E CB -0.260 29.572 29.700 0.221 0.000 0.748 137 E HN 0.480 nan 8.360 nan 0.000 0.449 138 K N -0.153 120.249 120.400 0.002 0.000 2.305 138 K HA 0.053 4.373 4.320 -0.001 0.000 0.199 138 K C 2.053 178.615 176.600 -0.063 0.000 1.047 138 K CA 1.049 57.329 56.287 -0.011 0.000 0.976 138 K CB -0.254 32.236 32.500 -0.016 0.000 0.765 138 K HN 0.150 nan 8.250 nan 0.000 0.474 139 I N 1.561 122.047 120.570 -0.140 0.000 2.286 139 I HA -0.247 3.922 4.170 -0.001 0.000 0.248 139 I C 2.165 178.144 176.117 -0.229 0.000 1.115 139 I CA 1.171 62.325 61.300 -0.244 0.000 1.392 139 I CB -0.269 37.523 38.000 -0.345 0.000 1.065 139 I HN 0.119 nan 8.210 nan 0.000 0.418 140 L N 0.374 121.602 121.223 0.009 0.000 2.131 140 L HA -0.149 4.190 4.340 -0.001 0.000 0.206 140 L C 2.606 179.630 176.870 0.257 0.000 1.087 140 L CA 1.158 56.145 54.840 0.244 0.000 0.767 140 L CB -0.393 41.740 42.059 0.122 0.000 0.917 140 L HN 0.186 nan 8.230 nan 0.000 0.441 141 K N 0.065 120.541 120.400 0.127 0.000 2.031 141 K HA -0.165 4.154 4.320 -0.001 0.000 0.205 141 K C 1.666 178.336 176.600 0.115 0.000 1.049 141 K CA 1.467 57.818 56.287 0.105 0.000 0.939 141 K CB 0.050 32.589 32.500 0.065 0.000 0.717 141 K HN 0.180 nan 8.250 nan 0.000 0.438 142 D N 0.198 120.644 120.400 0.076 0.000 2.149 142 D HA -0.174 4.466 4.640 -0.001 0.000 0.198 142 D C 1.633 178.015 176.300 0.136 0.000 0.990 142 D CA 1.246 55.282 54.000 0.059 0.000 0.839 142 D CB -0.099 40.695 40.800 -0.009 0.000 0.948 142 D HN 0.566 nan 8.370 nan 0.000 0.460 143 H N -1.757 117.337 119.070 0.041 0.000 2.652 143 H HA 0.338 4.893 4.556 -0.001 0.000 0.274 143 H C 1.575 176.935 175.328 0.053 0.000 1.021 143 H CA 0.906 56.985 56.048 0.052 0.000 1.187 143 H CB -0.062 29.741 29.762 0.068 0.000 1.505 143 H HN 0.118 nan 8.280 nan 0.000 0.530 144 G N 1.344 110.280 108.800 0.226 0.000 4.300 144 G HA2 -0.432 3.527 3.960 -0.001 0.000 0.222 144 G HA3 -0.432 3.527 3.960 -0.001 0.000 0.222 144 G C 0.334 175.191 174.900 -0.071 0.000 1.344 144 G CA 0.575 45.712 45.100 0.063 0.000 1.014 144 G HN 0.623 nan 8.290 nan 0.000 0.641 145 E N 0.606 120.655 120.200 -0.252 0.000 3.125 145 E HA 0.004 4.354 4.350 -0.001 0.000 0.311 145 E C 1.639 178.132 176.600 -0.179 0.000 1.001 145 E CA 0.292 56.514 56.400 -0.297 0.000 1.028 145 E CB 0.010 29.404 29.700 -0.510 0.000 1.119 145 E HN 1.113 nan 8.360 nan 0.000 0.471 146 A N 2.135 124.893 122.820 -0.103 0.000 2.066 146 A HA -0.000 4.319 4.320 -0.001 0.000 0.218 146 A C 0.239 177.740 177.584 -0.139 0.000 1.157 146 A CA 1.009 52.952 52.037 -0.157 0.000 0.670 146 A CB 0.060 18.901 19.000 -0.266 0.000 0.804 146 A HN 0.377 nan 8.150 nan 0.000 0.453 147 F N -2.557 117.449 119.950 0.093 0.000 2.603 147 F HA 0.482 5.008 4.527 -0.002 0.000 0.317 147 F C 0.870 176.829 175.800 0.264 0.000 1.066 147 F CA -1.092 57.039 58.000 0.219 0.000 0.941 147 F CB 1.428 40.519 39.000 0.151 0.000 1.291 147 F HN -0.124 nan 8.300 nan 0.000 0.472 148 L N 0.652 122.216 121.223 0.568 0.000 2.005 148 L HA 0.028 4.367 4.340 -0.001 0.000 0.207 148 L C -0.089 177.067 176.870 0.476 0.000 1.072 148 L CA 1.069 56.171 54.840 0.436 0.000 0.744 148 L CB -0.139 42.084 42.059 0.273 0.000 0.895 148 L HN 0.208 nan 8.230 nan 0.000 0.433 149 V N 0.014 120.143 119.914 0.358 0.000 2.357 149 V HA 0.489 4.608 4.120 -0.001 0.000 0.281 149 V C 0.469 176.682 176.094 0.197 0.000 1.015 149 V CA -0.147 62.322 62.300 0.280 0.000 0.827 149 V CB 0.716 32.668 31.823 0.216 0.000 1.018 149 V HN 0.497 nan 8.190 nan 0.000 0.432 150 G N 4.093 113.021 108.800 0.213 0.000 2.182 150 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.248 150 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.248 150 G C 0.436 175.411 174.900 0.124 0.000 1.042 150 G CA 0.420 45.608 45.100 0.147 0.000 0.775 150 G HN 0.974 nan 8.290 nan 0.000 0.501 151 N N -1.647 117.151 118.700 0.164 0.000 2.741 151 N HA -0.183 4.556 4.740 -0.001 0.000 0.250 151 N C 0.193 175.794 175.510 0.151 0.000 1.115 151 N CA 1.724 54.883 53.050 0.181 0.000 0.724 151 N CB -0.320 38.239 38.487 0.120 0.000 1.090 151 N HN 0.816 nan 8.380 nan 0.000 0.558 152 Q N 0.152 119.941 119.800 -0.018 0.000 2.421 152 Q HA 0.403 4.742 4.340 -0.001 0.000 0.280 152 Q C -0.998 174.485 176.000 -0.862 0.000 1.085 152 Q CA -0.845 54.790 55.803 -0.280 0.000 0.807 152 Q CB 2.132 30.800 28.738 -0.117 0.000 1.405 152 Q HN 0.204 nan 8.270 nan 0.000 0.419 153 L N 2.539 123.108 121.223 -1.090 0.000 2.530 153 L HA 0.152 4.491 4.340 -0.001 0.000 0.273 153 L C -0.672 175.983 176.870 -0.358 0.000 1.141 153 L CA 0.772 54.998 54.840 -1.023 0.000 0.905 153 L CB 0.028 41.809 42.059 -0.463 0.000 1.202 153 L HN 0.596 nan 8.230 nan 0.000 0.473 154 S N 4.276 119.850 115.700 -0.210 0.000 2.621 154 S HA 0.287 4.756 4.470 -0.001 0.000 0.302 154 S C 0.637 175.298 174.600 0.101 0.000 1.093 154 S CA -0.670 57.537 58.200 0.012 0.000 1.017 154 S CB 0.887 64.125 63.200 0.065 0.000 1.077 154 S HN 0.832 nan 8.310 nan 0.000 0.517 155 W N 1.262 122.533 121.300 -0.049 0.000 2.747 155 W HA 0.066 4.725 4.660 -0.002 0.000 0.244 155 W C 0.943 177.455 176.519 -0.011 0.000 1.270 155 W CA 0.505 57.812 57.345 -0.063 0.000 1.333 155 W CB -0.745 28.607 29.460 -0.179 0.000 1.139 155 W HN 0.781 nan 8.180 nan 0.000 0.662 156 A N 1.213 123.847 122.820 -0.309 0.000 1.970 156 A HA -0.146 4.174 4.320 -0.001 0.000 0.216 156 A C 1.814 179.305 177.584 -0.155 0.000 1.170 156 A CA 1.564 53.376 52.037 -0.375 0.000 0.645 156 A CB -0.651 18.303 19.000 -0.077 0.000 0.816 156 A HN 0.186 nan 8.150 nan 0.000 0.447 157 D N 0.343 120.783 120.400 0.066 0.000 2.097 157 D HA -0.102 4.538 4.640 -0.001 0.000 0.197 157 D C 1.789 178.205 176.300 0.194 0.000 0.984 157 D CA 1.230 55.421 54.000 0.318 0.000 0.826 157 D CB -0.320 40.773 40.800 0.488 0.000 0.973 157 D HN 0.482 nan 8.370 nan 0.000 0.460 158 I N 1.134 121.779 120.570 0.125 0.000 2.530 158 I HA -0.251 3.918 4.170 -0.001 0.000 0.257 158 I C 2.539 178.597 176.117 -0.098 0.000 1.179 158 I CA 0.945 62.311 61.300 0.110 0.000 1.440 158 I CB -0.077 38.061 38.000 0.230 0.000 1.087 158 I HN -0.050 nan 8.210 nan 0.000 0.440 159 Q N -0.234 119.435 119.800 -0.218 0.000 2.123 159 Q HA -0.085 4.254 4.340 -0.001 0.000 0.196 159 Q C 2.281 178.071 176.000 -0.350 0.000 0.958 159 Q CA 1.056 56.638 55.803 -0.368 0.000 0.841 159 Q CB -0.286 28.090 28.738 -0.603 0.000 0.915 159 Q HN 0.379 nan 8.270 nan 0.000 0.455 160 L N 1.035 122.063 121.223 -0.325 0.000 2.046 160 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 160 L C 2.195 178.966 176.870 -0.166 0.000 1.077 160 L CA 1.393 56.003 54.840 -0.383 0.000 0.747 160 L CB -0.991 40.713 42.059 -0.592 0.000 0.896 160 L HN 0.189 nan 8.230 nan 0.000 0.432 161 L N -0.087 121.119 121.223 -0.029 0.000 1.994 161 L HA -0.231 4.109 4.340 -0.001 0.000 0.208 161 L C 2.555 179.292 176.870 -0.222 0.000 1.071 161 L CA 2.255 57.081 54.840 -0.025 0.000 0.745 161 L CB -0.887 41.186 42.059 0.023 0.000 0.892 161 L HN 0.539 nan 8.230 nan 0.000 0.431 162 E N -0.692 119.162 120.200 -0.576 0.000 2.118 162 E HA -0.273 4.077 4.350 -0.001 0.000 0.195 162 E C 2.010 178.409 176.600 -0.334 0.000 0.992 162 E CA 1.226 57.136 56.400 -0.816 0.000 0.804 162 E CB -0.169 28.730 29.700 -1.336 0.000 0.741 162 E HN 0.641 nan 8.360 nan 0.000 0.458 163 A N 1.353 124.021 122.820 -0.255 0.000 1.898 163 A HA -0.151 4.168 4.320 -0.001 0.000 0.216 163 A C 2.138 179.738 177.584 0.027 0.000 1.181 163 A CA 1.226 53.192 52.037 -0.119 0.000 0.620 163 A CB -0.478 18.431 19.000 -0.150 0.000 0.819 163 A HN 0.304 nan 8.150 nan 0.000 0.442 164 I N 0.245 120.830 120.570 0.024 0.000 2.099 164 I HA -0.271 3.899 4.170 -0.001 0.000 0.239 164 I C 2.416 178.568 176.117 0.057 0.000 1.066 164 I CA 1.564 62.889 61.300 0.041 0.000 1.324 164 I CB -1.410 36.555 38.000 -0.059 0.000 1.037 164 I HN 0.310 nan 8.210 nan 0.000 0.401 165 L N -0.579 120.670 121.223 0.042 0.000 2.275 165 L HA -0.148 4.191 4.340 -0.001 0.000 0.215 165 L C 2.586 179.508 176.870 0.086 0.000 1.119 165 L CA 0.903 55.789 54.840 0.076 0.000 0.790 165 L CB -0.496 41.639 42.059 0.127 0.000 0.919 165 L HN 0.251 nan 8.230 nan 0.000 0.443 166 M N -0.597 119.046 119.600 0.071 0.000 2.288 166 M HA -0.096 4.383 4.480 -0.001 0.000 0.266 166 M C 1.985 178.347 176.300 0.103 0.000 1.072 166 M CA 1.074 56.422 55.300 0.079 0.000 1.132 166 M CB 0.233 32.858 32.600 0.041 0.000 1.386 166 M HN 0.025 nan 8.290 nan 0.000 0.432 167 V N -0.208 119.786 119.914 0.133 0.000 2.488 167 V HA -0.189 3.930 4.120 -0.001 0.000 0.246 167 V C 1.946 178.131 176.094 0.151 0.000 1.046 167 V CA 1.649 64.053 62.300 0.174 0.000 1.053 167 V CB -0.632 31.373 31.823 0.304 0.000 0.679 167 V HN 0.476 nan 8.190 nan 0.000 0.458 168 E N 0.173 120.448 120.200 0.125 0.000 2.160 168 E HA -0.244 4.105 4.350 -0.001 0.000 0.195 168 E C 2.113 178.754 176.600 0.068 0.000 0.991 168 E CA 1.267 57.721 56.400 0.089 0.000 0.810 168 E CB -0.036 29.702 29.700 0.063 0.000 0.742 168 E HN 0.661 nan 8.360 nan 0.000 0.466 169 E N -0.291 119.950 120.200 0.068 0.000 2.409 169 E HA -0.136 4.213 4.350 -0.001 0.000 0.198 169 E C 1.694 178.308 176.600 0.024 0.000 1.024 169 E CA 0.441 56.868 56.400 0.045 0.000 0.861 169 E CB 0.178 29.909 29.700 0.052 0.000 0.788 169 E HN 0.341 nan 8.360 nan 0.000 0.521 170 L N -1.034 120.214 121.223 0.040 0.000 2.425 170 L HA 0.149 4.489 4.340 -0.001 0.000 0.215 170 L C 1.015 177.894 176.870 0.015 0.000 1.065 170 L CA 0.016 54.858 54.840 0.004 0.000 0.842 170 L CB 0.705 42.797 42.059 0.054 0.000 1.033 170 L HN -0.163 nan 8.230 nan 0.000 0.474 171 S N -0.478 115.254 115.700 0.054 0.000 2.446 171 S HA 0.515 4.984 4.470 -0.001 0.000 0.230 171 S C 0.462 175.104 174.600 0.071 0.000 1.051 171 S CA -0.105 58.129 58.200 0.058 0.000 1.113 171 S CB 1.345 64.591 63.200 0.077 0.000 1.184 171 S HN 0.176 nan 8.310 nan 0.000 0.435 172 A N 6.154 129.004 122.820 0.050 0.000 1.940 172 A HA 0.130 4.449 4.320 -0.001 0.000 0.219 172 A C -0.491 177.124 177.584 0.051 0.000 1.176 172 A CA 1.565 53.630 52.037 0.047 0.000 0.631 172 A CB -1.636 17.382 19.000 0.030 0.000 0.814 172 A HN 0.652 nan 8.150 nan 0.000 0.446 173 P HA -0.134 nan 4.420 nan 0.000 0.205 173 P C 1.377 178.725 177.300 0.081 0.000 1.181 173 P CA 1.808 64.939 63.100 0.053 0.000 0.933 173 P CB -0.212 31.515 31.700 0.046 0.000 0.775 174 V N -2.967 117.018 119.914 0.118 0.000 1.531 174 V HA -0.279 3.841 4.120 -0.001 0.000 0.035 174 V C 1.174 177.449 176.094 0.301 0.000 1.135 174 V CA 2.402 64.825 62.300 0.205 0.000 1.980 174 V CB -1.199 30.741 31.823 0.196 0.000 1.692 174 V HN 0.248 nan 8.190 nan 0.000 0.821 175 L N -1.601 119.752 121.223 0.217 0.000 4.194 175 L HA 0.271 4.611 4.340 -0.001 0.000 0.409 175 L C 1.772 178.747 176.870 0.176 0.000 1.084 175 L CA 1.648 56.644 54.840 0.260 0.000 1.510 175 L CB 0.166 42.228 42.059 0.006 0.000 1.780 175 L HN 0.404 nan 8.230 nan 0.000 0.634 176 S N -0.748 114.991 115.700 0.064 0.000 2.359 176 S HA -0.242 4.227 4.470 -0.001 0.000 0.223 176 S C 1.430 175.987 174.600 -0.072 0.000 1.039 176 S CA 1.736 59.936 58.200 0.001 0.000 1.042 176 S CB -0.792 62.400 63.200 -0.014 0.000 0.915 176 S HN 0.509 nan 8.310 nan 0.000 0.439 177 D N 1.285 121.558 120.400 -0.212 0.000 2.315 177 D HA -0.063 4.576 4.640 -0.001 0.000 0.211 177 D C -0.351 175.608 176.300 -0.568 0.000 0.977 177 D CA 0.884 54.614 54.000 -0.450 0.000 0.894 177 D CB -0.300 40.093 40.800 -0.678 0.000 0.910 177 D HN 0.499 nan 8.370 nan 0.000 0.490 178 F N -0.106 119.841 119.950 -0.006 0.000 2.310 178 F HA 0.277 4.803 4.527 -0.001 0.000 0.365 178 F C -1.661 174.124 175.800 -0.025 0.000 1.080 178 F CA -2.472 55.519 58.000 -0.015 0.000 1.187 178 F CB 1.471 40.447 39.000 -0.041 0.000 1.465 178 F HN -0.239 nan 8.300 nan 0.000 0.496 179 P HA -0.221 nan 4.420 nan 0.000 0.212 179 P C 2.035 179.385 177.300 0.083 0.000 1.178 179 P CA 1.240 64.380 63.100 0.067 0.000 0.915 179 P CB 0.326 32.050 31.700 0.040 0.000 0.788 180 L N -1.454 119.825 121.223 0.093 0.000 2.129 180 L HA -0.178 4.162 4.340 -0.001 0.000 0.212 180 L C 2.384 179.317 176.870 0.105 0.000 1.087 180 L CA 1.784 56.678 54.840 0.091 0.000 0.757 180 L CB -1.609 40.504 42.059 0.090 0.000 0.896 180 L HN 0.085 nan 8.230 nan 0.000 0.434 181 L N -1.195 120.081 121.223 0.088 0.000 2.072 181 L HA -0.202 4.137 4.340 -0.001 0.000 0.205 181 L C 2.657 179.581 176.870 0.090 0.000 1.079 181 L CA 0.816 55.684 54.840 0.048 0.000 0.752 181 L CB -0.311 41.691 42.059 -0.096 0.000 0.906 181 L HN 0.327 nan 8.230 nan 0.000 0.436 182 Q N 0.059 119.896 119.800 0.062 0.000 2.077 182 Q HA -0.242 4.097 4.340 -0.001 0.000 0.206 182 Q C 2.343 178.372 176.000 0.049 0.000 0.989 182 Q CA 1.895 57.724 55.803 0.043 0.000 0.853 182 Q CB -0.399 28.360 28.738 0.034 0.000 0.907 182 Q HN 0.544 nan 8.270 nan 0.000 0.418 183 A N 0.316 123.172 122.820 0.060 0.000 2.019 183 A HA -0.174 4.146 4.320 -0.001 0.000 0.219 183 A C 1.826 179.440 177.584 0.050 0.000 1.164 183 A CA 0.980 53.042 52.037 0.041 0.000 0.644 183 A CB -0.630 18.394 19.000 0.040 0.000 0.805 183 A HN 0.438 nan 8.150 nan 0.000 0.449 184 F N 0.751 120.668 119.950 -0.056 0.000 2.084 184 F HA -0.098 4.429 4.527 -0.000 0.000 0.296 184 F C 2.203 177.963 175.800 -0.066 0.000 1.111 184 F CA 2.121 60.077 58.000 -0.073 0.000 1.224 184 F CB -0.278 38.684 39.000 -0.065 0.000 0.991 184 F HN 0.211 nan 8.300 nan 0.000 0.471 185 K N -0.382 120.041 120.400 0.037 0.000 2.044 185 K HA -0.210 4.110 4.320 -0.001 0.000 0.210 185 K C 1.928 178.465 176.600 -0.106 0.000 1.049 185 K CA 2.257 58.518 56.287 -0.043 0.000 0.927 185 K CB -0.553 31.961 32.500 0.023 0.000 0.713 185 K HN 0.318 nan 8.250 nan 0.000 0.443 186 T N 1.302 115.810 114.554 -0.077 0.000 2.614 186 T HA -0.177 4.172 4.350 -0.001 0.000 0.263 186 T C 1.771 176.396 174.700 -0.125 0.000 1.055 186 T CA 1.951 64.005 62.100 -0.076 0.000 1.162 186 T CB -0.324 68.515 68.868 -0.049 0.000 0.863 186 T HN 0.509 nan 8.240 nan 0.000 0.414 187 R N 0.496 120.889 120.500 -0.179 0.000 2.193 187 R HA 0.034 4.373 4.340 -0.001 0.000 0.229 187 R C 1.915 178.052 176.300 -0.271 0.000 1.110 187 R CA 1.276 57.245 56.100 -0.219 0.000 0.988 187 R CB -0.521 29.623 30.300 -0.259 0.000 0.871 187 R HN 0.299 nan 8.270 nan 0.000 0.458 188 I N 1.120 121.472 120.570 -0.364 0.000 2.731 188 I HA -0.027 4.143 4.170 -0.001 0.000 0.260 188 I C 1.765 177.823 176.117 -0.098 0.000 1.138 188 I CA 0.955 62.076 61.300 -0.298 0.000 1.461 188 I CB 0.183 37.841 38.000 -0.569 0.000 1.128 188 I HN 0.068 nan 8.210 nan 0.000 0.438 189 S N 0.563 116.215 115.700 -0.079 0.000 2.442 189 S HA -0.102 4.368 4.470 -0.001 0.000 0.236 189 S C 1.556 176.154 174.600 -0.004 0.000 1.007 189 S CA 0.946 59.150 58.200 0.007 0.000 0.965 189 S CB -0.382 62.823 63.200 0.007 0.000 0.773 189 S HN 0.441 nan 8.310 nan 0.000 0.504 190 N N 0.893 119.571 118.700 -0.037 0.000 2.276 190 N HA 0.253 4.992 4.740 -0.001 0.000 0.212 190 N C -0.543 174.959 175.510 -0.014 0.000 1.127 190 N CA 0.078 53.111 53.050 -0.028 0.000 0.834 190 N CB 0.281 38.742 38.487 -0.043 0.000 1.014 190 N HN 0.392 nan 8.380 nan 0.000 0.491 191 I N 1.615 122.188 120.570 0.005 0.000 2.371 191 I HA 0.144 4.313 4.170 -0.001 0.000 0.290 191 I C -1.262 174.878 176.117 0.038 0.000 1.028 191 I CA -1.937 59.385 61.300 0.035 0.000 1.345 191 I CB 1.488 39.535 38.000 0.080 0.000 1.407 191 I HN -0.238 nan 8.210 nan 0.000 0.501 192 P HA -0.269 nan 4.420 nan 0.000 0.219 192 P C 1.565 178.879 177.300 0.023 0.000 1.158 192 P CA 2.053 65.164 63.100 0.018 0.000 0.895 192 P CB -0.079 31.629 31.700 0.014 0.000 0.792 193 T N -3.408 111.164 114.554 0.030 0.000 2.857 193 T HA -0.082 4.267 4.350 -0.001 0.000 0.266 193 T C 1.732 176.468 174.700 0.059 0.000 1.048 193 T CA 1.034 63.152 62.100 0.029 0.000 1.139 193 T CB -1.001 67.875 68.868 0.014 0.000 0.874 193 T HN -0.088 nan 8.240 nan 0.000 0.455 194 I N 1.540 122.157 120.570 0.078 0.000 2.286 194 I HA 0.034 4.203 4.170 -0.001 0.000 0.245 194 I C 2.562 178.723 176.117 0.073 0.000 1.104 194 I CA 1.077 62.446 61.300 0.114 0.000 1.397 194 I CB -1.138 36.957 38.000 0.158 0.000 1.072 194 I HN 0.304 nan 8.210 nan 0.000 0.417 195 K N 1.559 121.984 120.400 0.042 0.000 2.009 195 K HA -0.236 4.084 4.320 -0.001 0.000 0.210 195 K C 2.246 178.841 176.600 -0.009 0.000 1.049 195 K CA 1.720 58.012 56.287 0.009 0.000 0.929 195 K CB -0.052 32.450 32.500 0.003 0.000 0.714 195 K HN 0.111 nan 8.250 nan 0.000 0.440 196 K N -0.292 120.114 120.400 0.010 0.000 2.147 196 K HA -0.173 4.146 4.320 -0.001 0.000 0.205 196 K C 1.953 178.557 176.600 0.007 0.000 1.049 196 K CA 1.251 57.539 56.287 0.002 0.000 0.936 196 K CB -0.182 32.325 32.500 0.013 0.000 0.722 196 K HN 0.116 nan 8.250 nan 0.000 0.446 197 F N 1.065 120.933 119.950 -0.137 0.000 2.407 197 F HA 0.033 4.559 4.527 -0.002 0.000 0.299 197 F C 1.293 176.953 175.800 -0.234 0.000 1.097 197 F CA 0.816 58.691 58.000 -0.209 0.000 1.422 197 F CB 0.146 38.958 39.000 -0.314 0.000 1.067 197 F HN -0.047 nan 8.300 nan 0.000 0.539 198 L N -0.423 120.605 121.223 -0.324 0.000 2.509 198 L HA 0.084 4.424 4.340 -0.001 0.000 0.222 198 L C 0.776 177.514 176.870 -0.221 0.000 1.123 198 L CA 0.106 54.752 54.840 -0.323 0.000 0.856 198 L CB -0.365 41.608 42.059 -0.145 0.000 0.985 198 L HN -0.050 nan 8.230 nan 0.000 0.456 199 Q N 0.317 120.014 119.800 -0.172 0.000 2.332 199 Q HA 0.058 4.397 4.340 -0.001 0.000 0.263 199 Q C -1.360 174.560 176.000 -0.133 0.000 0.979 199 Q CA -1.529 54.202 55.803 -0.120 0.000 0.885 199 Q CB 1.165 29.854 28.738 -0.082 0.000 1.218 199 Q HN -0.093 nan 8.270 nan 0.000 0.405 200 P HA -0.153 nan 4.420 nan 0.000 0.219 200 P C 0.121 177.363 177.300 -0.097 0.000 1.144 200 P CA 1.080 64.122 63.100 -0.097 0.000 0.806 200 P CB 0.221 31.881 31.700 -0.068 0.000 0.771 201 G N -1.036 107.708 108.800 -0.093 0.000 3.963 201 G HA2 0.371 4.330 3.960 -0.001 0.000 0.315 201 G HA3 0.371 4.330 3.960 -0.001 0.000 0.315 201 G C -0.322 174.524 174.900 -0.090 0.000 1.254 201 G CA 0.076 45.128 45.100 -0.079 0.000 1.395 201 G HN 0.049 nan 8.290 nan 0.000 0.538 202 S N -0.453 115.177 115.700 -0.117 0.000 2.671 202 S HA 0.321 4.790 4.470 -0.001 0.000 0.299 202 S C 1.123 175.679 174.600 -0.073 0.000 1.116 202 S CA -0.658 57.459 58.200 -0.138 0.000 0.912 202 S CB 1.664 64.676 63.200 -0.314 0.000 1.130 202 S HN 0.449 nan 8.310 nan 0.000 0.501 203 Q N 0.645 120.452 119.800 0.011 0.000 2.167 203 Q HA -0.066 4.273 4.340 -0.001 0.000 0.202 203 Q C 0.770 176.913 176.000 0.238 0.000 0.970 203 Q CA 0.719 56.613 55.803 0.151 0.000 0.855 203 Q CB -0.221 28.621 28.738 0.173 0.000 0.911 203 Q HN 0.509 nan 8.270 nan 0.000 0.438 204 R N 1.862 122.380 120.500 0.029 0.000 2.587 204 R HA -0.082 4.257 4.340 -0.001 0.000 0.268 204 R C -0.340 175.964 176.300 0.006 0.000 0.978 204 R CA 0.801 56.815 56.100 -0.143 0.000 1.097 204 R CB 0.478 30.225 30.300 -0.923 0.000 0.917 204 R HN -0.155 nan 8.270 nan 0.000 0.414 205 K N 4.149 124.615 120.400 0.111 0.000 2.306 205 K HA 0.477 4.796 4.320 -0.001 0.000 0.236 205 K C -2.465 174.164 176.600 0.049 0.000 1.013 205 K CA -2.072 54.270 56.287 0.091 0.000 0.857 205 K CB 1.625 34.220 32.500 0.158 0.000 1.214 205 K HN 0.483 nan 8.250 nan 0.000 0.449 206 P HA 0.196 nan 4.420 nan 0.000 0.276 206 P C -2.497 174.793 177.300 -0.017 0.000 1.244 206 P CA -1.359 61.734 63.100 -0.012 0.000 0.801 206 P CB -0.343 31.335 31.700 -0.036 0.000 1.006 207 P HA -0.001 nan 4.420 nan 0.000 0.264 207 P C -2.260 175.019 177.300 -0.036 0.000 1.179 207 P CA -0.508 62.596 63.100 0.006 0.000 0.763 207 P CB -1.105 30.611 31.700 0.027 0.000 0.806 208 P HA -0.024 nan 4.420 nan 0.000 0.266 208 P C -0.040 177.282 177.300 0.036 0.000 1.195 208 P CA 0.526 63.641 63.100 0.025 0.000 0.768 208 P CB 0.572 32.356 31.700 0.140 0.000 0.838 209 D N 1.616 122.043 120.400 0.045 0.000 3.045 209 D HA 0.152 4.791 4.640 -0.001 0.000 0.196 209 D C 1.071 177.368 176.300 -0.006 0.000 1.520 209 D CA 0.568 54.575 54.000 0.012 0.000 1.466 209 D CB -0.358 40.445 40.800 0.005 0.000 1.152 209 D HN 0.402 nan 8.370 nan 0.000 0.254 210 G N -0.143 108.655 108.800 -0.002 0.000 3.009 210 G HA2 0.311 4.271 3.960 -0.001 0.000 0.183 210 G HA3 0.311 4.271 3.960 -0.001 0.000 0.183 210 G C -2.235 172.641 174.900 -0.041 0.000 1.613 210 G CA -0.349 44.733 45.100 -0.029 0.000 0.910 210 G HN 0.112 nan 8.290 nan 0.000 0.785 211 P HA 0.137 nan 4.420 nan 0.000 0.262 211 P C -0.345 176.962 177.300 0.013 0.000 1.647 211 P CA 0.043 63.123 63.100 -0.033 0.000 0.865 211 P CB -0.383 31.304 31.700 -0.022 0.000 1.834 212 Y N 0.128 120.364 120.300 -0.107 0.000 2.205 212 Y HA -0.105 4.444 4.550 -0.001 0.000 0.292 212 Y C 2.101 177.882 175.900 -0.198 0.000 1.119 212 Y CA 1.092 59.110 58.100 -0.136 0.000 1.117 212 Y CB -0.821 37.575 38.460 -0.106 0.000 1.037 212 Y HN -0.221 nan 8.280 nan 0.000 0.510 213 V N 1.232 120.910 119.914 -0.393 0.000 2.428 213 V HA -0.354 3.765 4.120 -0.001 0.000 0.255 213 V C 1.719 177.656 176.094 -0.263 0.000 1.080 213 V CA 2.624 64.611 62.300 -0.522 0.000 1.083 213 V CB -0.500 31.030 31.823 -0.488 0.000 0.665 213 V HN 0.531 nan 8.190 nan 0.000 0.461 214 E N -1.433 118.647 120.200 -0.199 0.000 2.489 214 E HA 0.047 4.397 4.350 -0.001 0.000 0.204 214 E C 1.991 178.519 176.600 -0.121 0.000 1.006 214 E CA 0.176 56.504 56.400 -0.120 0.000 0.936 214 E CB 0.637 30.296 29.700 -0.068 0.000 1.002 214 E HN 0.457 nan 8.360 nan 0.000 0.488 215 V N 1.105 120.920 119.914 -0.166 0.000 2.343 215 V HA -0.214 3.906 4.120 -0.001 0.000 0.247 215 V C 2.233 178.186 176.094 -0.235 0.000 1.051 215 V CA 1.374 63.592 62.300 -0.137 0.000 1.036 215 V CB -0.213 31.555 31.823 -0.092 0.000 0.654 215 V HN 0.131 nan 8.190 nan 0.000 0.451 216 V N -0.243 119.358 119.914 -0.521 0.000 2.667 216 V HA -0.134 3.985 4.120 -0.001 0.000 0.252 216 V C 2.421 178.370 176.094 -0.242 0.000 1.065 216 V CA 1.537 63.433 62.300 -0.673 0.000 1.083 216 V CB -0.770 30.455 31.823 -0.996 0.000 0.692 216 V HN 0.477 nan 8.190 nan 0.000 0.468 217 R N -0.615 119.810 120.500 -0.126 0.000 2.200 217 R HA 0.109 4.448 4.340 -0.001 0.000 0.208 217 R C 1.674 177.950 176.300 -0.041 0.000 1.033 217 R CA 0.809 56.877 56.100 -0.052 0.000 1.000 217 R CB -0.031 30.268 30.300 -0.001 0.000 0.906 217 R HN 0.392 nan 8.270 nan 0.000 0.462 218 I N -0.341 120.204 120.570 -0.040 0.000 3.860 218 I HA 0.011 4.181 4.170 -0.001 0.000 0.319 218 I C 0.093 176.220 176.117 0.018 0.000 1.279 218 I CA 0.347 61.645 61.300 -0.005 0.000 1.220 218 I CB 0.537 38.538 38.000 0.002 0.000 1.027 218 I HN -0.207 nan 8.210 nan 0.000 0.428 219 V N 0.000 119.920 119.914 0.010 0.000 2.409 219 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 219 V CA 0.000 62.316 62.300 0.026 0.000 1.235 219 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 219 V HN 0.000 nan 8.190 nan 0.000 0.556