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 2cg8_1_D DATA FIRST_RESID 1 DATA SEQUENCE MDQLQIKDLE MFAYHGLFPS EKELGQKFIV SAILSYDMTK AATDXXXXAS DATA SEQUENCE VHYGELCQQW TTWFQETSED LIETVAYKLV ERTFESYPLV QEMKLELKKP DATA SEQUENCE WAPVHLSLDT CSVTIHRRKQ RAFIALGSNM GDKQANLKQA IDKLRARGIH DATA SEQUENCE ILKESSVLXX XXXXXXXXXS FANQVVEVET WLPAQDLLET LLAIESELGR DATA SEQUENCE VXXXXXGPRL IDLDLLFVED QILYTDDLIL PHPYIAERLF VLESLQEIAP DATA SEQUENCE HFIHPILKQP IRNLYDAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.272 176.300 -0.046 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 D N 2.557 122.897 120.400 -0.100 0.000 2.387 2 D HA 0.526 5.175 4.640 0.014 0.000 0.251 2 D C -0.911 175.255 176.300 -0.224 0.000 1.141 2 D CA -0.041 53.861 54.000 -0.164 0.000 0.987 2 D CB 1.005 41.683 40.800 -0.204 0.000 1.116 2 D HN 0.479 nan 8.370 nan 0.000 0.491 3 Q N 0.048 119.723 119.800 -0.209 0.000 2.379 3 Q HA 0.515 4.863 4.340 0.014 0.000 0.278 3 Q C -1.257 174.644 176.000 -0.164 0.000 1.068 3 Q CA -0.999 54.691 55.803 -0.189 0.000 0.816 3 Q CB 2.650 31.329 28.738 -0.099 0.000 1.387 3 Q HN 0.248 nan 8.270 nan 0.000 0.413 4 L N 2.040 123.191 121.223 -0.121 0.000 2.307 4 L HA 0.455 4.804 4.340 0.014 0.000 0.284 4 L C -1.075 175.770 176.870 -0.041 0.000 1.023 4 L CA 0.171 54.983 54.840 -0.046 0.000 0.810 4 L CB 1.453 43.562 42.059 0.083 0.000 1.231 4 L HN 0.702 nan 8.230 nan 0.000 0.423 5 Q N 3.955 123.702 119.800 -0.090 0.000 2.359 5 Q HA 0.632 4.980 4.340 0.014 0.000 0.274 5 Q C -1.675 174.257 176.000 -0.113 0.000 1.074 5 Q CA -0.916 54.846 55.803 -0.069 0.000 0.810 5 Q CB 2.393 31.099 28.738 -0.054 0.000 1.342 5 Q HN 0.591 nan 8.270 nan 0.000 0.427 6 I N 2.238 122.791 120.570 -0.029 0.000 2.355 6 I HA 0.311 4.489 4.170 0.014 0.000 0.288 6 I C -0.660 175.449 176.117 -0.014 0.000 0.999 6 I CA -0.302 60.975 61.300 -0.038 0.000 1.163 6 I CB 1.658 39.724 38.000 0.111 0.000 1.316 6 I HN 0.520 nan 8.210 nan 0.000 0.454 7 K N 5.826 126.193 120.400 -0.056 0.000 2.234 7 K HA 0.301 4.630 4.320 0.014 0.000 0.277 7 K C -0.731 175.840 176.600 -0.048 0.000 1.038 7 K CA -0.567 55.690 56.287 -0.051 0.000 0.888 7 K CB 0.703 33.167 32.500 -0.059 0.000 1.091 7 K HN 0.491 nan 8.250 nan 0.000 0.467 8 D N 1.983 122.352 120.400 -0.051 0.000 2.697 8 D HA -0.227 4.421 4.640 0.014 0.000 0.238 8 D C -0.449 175.813 176.300 -0.064 0.000 1.152 8 D CA 0.745 54.707 54.000 -0.063 0.000 0.666 8 D CB -0.689 40.078 40.800 -0.057 0.000 1.037 8 D HN 0.515 nan 8.370 nan 0.000 0.423 9 L N 0.780 121.969 121.223 -0.056 0.000 2.410 9 L HA 0.042 4.390 4.340 0.014 0.000 0.273 9 L C 1.066 177.866 176.870 -0.116 0.000 1.144 9 L CA 0.283 55.091 54.840 -0.054 0.000 0.863 9 L CB 0.423 42.479 42.059 -0.006 0.000 1.140 9 L HN 0.009 nan 8.230 nan 0.000 0.463 10 E N 5.865 125.999 120.200 -0.109 0.000 2.301 10 E HA 0.416 4.774 4.350 0.014 0.000 0.275 10 E C -0.783 175.701 176.600 -0.194 0.000 1.030 10 E CA -0.258 56.031 56.400 -0.185 0.000 0.852 10 E CB 1.789 31.416 29.700 -0.121 0.000 1.060 10 E HN 0.557 nan 8.360 nan 0.000 0.401 11 M N 2.507 121.909 119.600 -0.329 0.000 2.322 11 M HA 0.313 4.801 4.480 0.014 0.000 0.285 11 M C -1.519 174.665 176.300 -0.193 0.000 1.119 11 M CA -0.540 54.637 55.300 -0.204 0.000 0.953 11 M CB 1.589 33.910 32.600 -0.465 0.000 1.701 11 M HN 0.391 nan 8.290 nan 0.000 0.479 12 F N 1.725 121.701 119.950 0.042 0.000 2.399 12 F HA 0.867 5.403 4.527 0.015 0.000 0.334 12 F C 0.468 176.329 175.800 0.101 0.000 1.097 12 F CA -0.133 57.894 58.000 0.045 0.000 1.076 12 F CB 1.668 40.638 39.000 -0.049 0.000 1.162 12 F HN 0.651 nan 8.300 nan 0.000 0.495 13 A N 1.750 124.687 122.820 0.196 0.000 2.524 13 A HA 0.672 5.000 4.320 0.014 0.000 0.303 13 A C -1.829 175.573 177.584 -0.302 0.000 1.195 13 A CA -0.591 51.424 52.037 -0.036 0.000 0.651 13 A CB 0.563 19.465 19.000 -0.163 0.000 1.323 13 A HN 0.584 nan 8.150 nan 0.000 0.479 14 Y N 0.424 120.608 120.300 -0.194 0.000 2.713 14 Y HA 0.309 4.867 4.550 0.014 0.000 0.269 14 Y C 0.294 176.176 175.900 -0.031 0.000 1.106 14 Y CA -0.301 57.781 58.100 -0.030 0.000 1.174 14 Y CB -0.264 38.195 38.460 -0.001 0.000 1.186 14 Y HN 0.622 nan 8.280 nan 0.000 0.555 15 H N -0.229 118.973 119.070 0.219 0.000 2.615 15 H HA 0.650 5.215 4.556 0.015 0.000 0.363 15 H C 0.762 176.241 175.328 0.252 0.000 1.148 15 H CA 0.208 56.325 56.048 0.116 0.000 1.401 15 H CB 1.172 30.839 29.762 -0.158 0.000 1.461 15 H HN 0.449 nan 8.280 nan 0.000 0.588 16 G N 0.039 109.022 108.800 0.306 0.000 2.345 16 G HA2 0.022 3.990 3.960 0.014 0.000 0.310 16 G HA3 0.022 3.990 3.960 0.014 0.000 0.310 16 G C -0.526 174.487 174.900 0.187 0.000 1.476 16 G CA -0.874 44.389 45.100 0.271 0.000 0.978 16 G HN 0.406 nan 8.290 nan 0.000 0.656 17 L N -0.148 121.167 121.223 0.154 0.000 2.307 17 L HA 0.426 4.774 4.340 0.014 0.000 0.211 17 L C 1.065 177.889 176.870 -0.078 0.000 1.099 17 L CA 0.736 55.569 54.840 -0.012 0.000 0.816 17 L CB -0.308 41.672 42.059 -0.131 0.000 0.952 17 L HN 0.431 nan 8.230 nan 0.000 0.455 18 F N 1.627 121.627 119.950 0.084 0.000 2.438 18 F HA 0.197 4.732 4.527 0.014 0.000 0.356 18 F C -0.903 174.946 175.800 0.083 0.000 1.099 18 F CA -1.660 56.385 58.000 0.076 0.000 1.185 18 F CB 0.567 39.616 39.000 0.082 0.000 1.115 18 F HN -0.068 nan 8.300 nan 0.000 0.526 19 P HA -0.163 nan 4.420 nan 0.000 0.221 19 P C 1.014 178.424 177.300 0.183 0.000 1.145 19 P CA 1.293 64.491 63.100 0.163 0.000 0.795 19 P CB 0.092 31.858 31.700 0.111 0.000 0.775 20 S N 0.645 116.473 115.700 0.213 0.000 2.423 20 S HA -0.121 4.357 4.470 0.014 0.000 0.231 20 S C 1.835 176.542 174.600 0.179 0.000 1.014 20 S CA 1.030 59.326 58.200 0.161 0.000 0.965 20 S CB -0.718 62.552 63.200 0.117 0.000 0.785 20 S HN 0.392 nan 8.310 nan 0.000 0.495 21 E N 1.810 122.148 120.200 0.230 0.000 2.072 21 E HA -0.062 4.297 4.350 0.014 0.000 0.190 21 E C 1.906 178.667 176.600 0.268 0.000 0.982 21 E CA 0.730 57.272 56.400 0.237 0.000 0.803 21 E CB -0.148 29.717 29.700 0.276 0.000 0.755 21 E HN 0.517 nan 8.360 nan 0.000 0.453 22 K N 0.878 121.429 120.400 0.252 0.000 2.209 22 K HA -0.169 4.159 4.320 0.014 0.000 0.204 22 K C 2.038 178.812 176.600 0.290 0.000 1.048 22 K CA 1.188 57.634 56.287 0.264 0.000 0.940 22 K CB 0.009 32.605 32.500 0.159 0.000 0.729 22 K HN 0.014 nan 8.250 nan 0.000 0.451 23 E N 1.462 121.801 120.200 0.230 0.000 2.086 23 E HA -0.022 4.336 4.350 0.014 0.000 0.190 23 E C 1.795 178.565 176.600 0.283 0.000 0.975 23 E CA 0.876 57.385 56.400 0.182 0.000 0.813 23 E CB -0.004 29.776 29.700 0.135 0.000 0.768 23 E HN 0.194 nan 8.360 nan 0.000 0.457 24 L N -0.863 120.531 121.223 0.286 0.000 2.316 24 L HA 0.307 4.656 4.340 0.014 0.000 0.207 24 L C 1.036 178.046 176.870 0.234 0.000 1.070 24 L CA 0.306 55.300 54.840 0.258 0.000 0.820 24 L CB -0.136 42.028 42.059 0.174 0.000 0.992 24 L HN 0.384 nan 8.230 nan 0.000 0.466 25 G N 0.533 109.427 108.800 0.157 0.000 2.756 25 G HA2 -0.146 3.822 3.960 0.014 0.000 0.678 25 G HA3 -0.146 3.822 3.960 0.014 0.000 0.678 25 G C -0.878 174.021 174.900 -0.002 0.000 1.349 25 G CA -0.093 44.873 45.100 -0.225 0.000 0.847 25 G HN 0.398 nan 8.290 nan 0.000 0.548 26 Q N -1.476 118.288 119.800 -0.061 0.000 2.738 26 Q HA 0.656 5.005 4.340 0.014 0.000 0.301 26 Q C -0.817 174.788 176.000 -0.657 0.000 0.901 26 Q CA -1.207 54.505 55.803 -0.152 0.000 0.756 26 Q CB 1.384 29.995 28.738 -0.212 0.000 1.463 26 Q HN 0.662 nan 8.270 nan 0.000 0.432 27 K N 0.746 120.239 120.400 -1.512 0.000 2.249 27 K HA 0.455 4.783 4.320 0.014 0.000 0.280 27 K C -1.542 174.246 176.600 -1.354 0.000 1.033 27 K CA -0.100 55.143 56.287 -1.740 0.000 0.946 27 K CB 0.437 31.648 32.500 -2.148 0.000 1.005 27 K HN 0.459 nan 8.250 nan 0.000 0.469 28 F N 3.503 123.014 119.950 -0.731 0.000 2.551 28 F HA 0.433 4.968 4.527 0.014 0.000 0.316 28 F C -0.227 175.312 175.800 -0.435 0.000 1.089 28 F CA -1.008 56.746 58.000 -0.410 0.000 0.915 28 F CB 1.321 40.250 39.000 -0.118 0.000 1.186 28 F HN 0.273 nan 8.300 nan 0.000 0.456 29 I N 2.703 123.196 120.570 -0.129 0.000 2.433 29 I HA 0.522 4.700 4.170 0.014 0.000 0.292 29 I C -0.850 175.190 176.117 -0.128 0.000 1.001 29 I CA -0.705 60.497 61.300 -0.164 0.000 1.119 29 I CB 1.931 39.845 38.000 -0.143 0.000 1.289 29 I HN 0.215 nan 8.210 nan 0.000 0.438 30 V N 5.013 124.824 119.914 -0.171 0.000 2.459 30 V HA 0.631 4.760 4.120 0.014 0.000 0.295 30 V C -0.297 175.724 176.094 -0.121 0.000 1.029 30 V CA -0.389 61.808 62.300 -0.172 0.000 0.874 30 V CB 1.827 33.498 31.823 -0.254 0.000 0.985 30 V HN 0.758 nan 8.190 nan 0.000 0.438 31 S N 2.822 118.449 115.700 -0.121 0.000 2.538 31 S HA 0.886 5.364 4.470 0.014 0.000 0.288 31 S C -0.399 174.134 174.600 -0.112 0.000 1.108 31 S CA -0.427 57.724 58.200 -0.083 0.000 0.971 31 S CB 1.873 65.032 63.200 -0.069 0.000 1.041 31 S HN 1.089 nan 8.310 nan 0.000 0.483 32 A N 2.720 125.504 122.820 -0.060 0.000 2.435 32 A HA 0.881 5.210 4.320 0.014 0.000 0.304 32 A C -1.214 176.370 177.584 -0.000 0.000 1.064 32 A CA -0.657 51.342 52.037 -0.064 0.000 0.727 32 A CB 0.877 19.835 19.000 -0.069 0.000 1.284 32 A HN 0.777 nan 8.150 nan 0.000 0.415 33 I N 2.599 123.159 120.570 -0.017 0.000 2.420 33 I HA 0.265 4.443 4.170 0.014 0.000 0.282 33 I C -0.874 175.256 176.117 0.021 0.000 1.019 33 I CA -0.201 61.095 61.300 -0.007 0.000 1.130 33 I CB 1.340 39.319 38.000 -0.035 0.000 1.262 33 I HN 0.465 nan 8.210 nan 0.000 0.454 34 L N 5.365 126.623 121.223 0.057 0.000 2.276 34 L HA 0.502 4.850 4.340 0.014 0.000 0.286 34 L C -0.002 176.929 176.870 0.102 0.000 1.061 34 L CA -0.280 54.620 54.840 0.101 0.000 0.807 34 L CB 0.991 43.148 42.059 0.162 0.000 1.177 34 L HN 0.519 nan 8.230 nan 0.000 0.429 35 S N 2.816 118.595 115.700 0.133 0.000 2.509 35 S HA 0.823 5.301 4.470 0.014 0.000 0.297 35 S C -0.919 173.816 174.600 0.225 0.000 1.118 35 S CA -0.602 57.646 58.200 0.080 0.000 1.074 35 S CB 1.473 64.719 63.200 0.077 0.000 1.038 35 S HN 0.590 nan 8.310 nan 0.000 0.498 36 Y N -1.187 119.150 120.300 0.062 0.000 2.732 36 Y HA 0.472 5.030 4.550 0.014 0.000 0.342 36 Y C -1.738 174.194 175.900 0.053 0.000 1.203 36 Y CA -1.295 56.844 58.100 0.066 0.000 1.092 36 Y CB 0.386 38.892 38.460 0.076 0.000 1.345 36 Y HN 0.454 nan 8.280 nan 0.000 0.458 37 D N 2.386 122.944 120.400 0.263 0.000 2.336 37 D HA 0.234 4.882 4.640 0.014 0.000 0.249 37 D C 0.196 176.607 176.300 0.184 0.000 1.213 37 D CA -0.118 53.962 54.000 0.133 0.000 0.870 37 D CB 1.033 41.904 40.800 0.119 0.000 1.076 37 D HN 0.760 nan 8.370 nan 0.000 0.483 38 M N 2.292 121.914 119.600 0.036 0.000 2.561 38 M HA -0.043 4.446 4.480 0.014 0.000 0.238 38 M C 1.971 178.318 176.300 0.079 0.000 1.131 38 M CA 0.074 55.426 55.300 0.087 0.000 1.046 38 M CB 0.172 32.759 32.600 -0.022 0.000 1.532 38 M HN 0.332 nan 8.290 nan 0.000 0.497 39 T N 0.670 115.261 114.554 0.062 0.000 2.833 39 T HA -0.180 4.178 4.350 0.014 0.000 0.269 39 T C 1.771 176.503 174.700 0.052 0.000 1.054 39 T CA 1.728 63.855 62.100 0.045 0.000 1.135 39 T CB 0.099 68.990 68.868 0.038 0.000 0.869 39 T HN 0.290 nan 8.240 nan 0.000 0.466 40 K N 1.096 121.539 120.400 0.071 0.000 2.007 40 K HA 0.276 4.605 4.320 0.014 0.000 0.206 40 K C 2.431 179.068 176.600 0.061 0.000 1.047 40 K CA 1.511 57.836 56.287 0.064 0.000 0.937 40 K CB -1.067 31.476 32.500 0.072 0.000 0.718 40 K HN 0.306 nan 8.250 nan 0.000 0.438 41 A N 0.597 123.467 122.820 0.083 0.000 1.948 41 A HA -0.129 4.200 4.320 0.014 0.000 0.220 41 A C 2.336 179.951 177.584 0.051 0.000 1.177 41 A CA 2.230 54.311 52.037 0.074 0.000 0.636 41 A CB -1.045 18.020 19.000 0.108 0.000 0.815 41 A HN 0.483 nan 8.150 nan 0.000 0.449 42 A N -1.914 120.934 122.820 0.047 0.000 2.016 42 A HA 0.080 4.409 4.320 0.014 0.000 0.217 42 A C 2.180 179.778 177.584 0.023 0.000 1.162 42 A CA 1.905 53.960 52.037 0.030 0.000 0.662 42 A CB -0.578 18.437 19.000 0.025 0.000 0.812 42 A HN 0.404 nan 8.150 nan 0.000 0.450 43 T N 0.147 114.716 114.554 0.026 0.000 3.031 43 T HA 0.058 4.417 4.350 0.014 0.000 0.254 43 T C 0.266 174.977 174.700 0.018 0.000 1.060 43 T CA 0.515 62.627 62.100 0.020 0.000 1.135 43 T CB -0.163 68.719 68.868 0.022 0.000 0.896 43 T HN 0.408 nan 8.240 nan 0.000 0.472 50 S N -1.180 114.550 115.700 0.051 0.000 2.794 50 S HA 0.766 5.245 4.470 0.014 0.000 0.299 50 S C -0.873 173.783 174.600 0.094 0.000 1.179 50 S CA -0.134 58.114 58.200 0.080 0.000 0.838 50 S CB 1.282 64.564 63.200 0.137 0.000 1.206 50 S HN 0.923 nan 8.310 nan 0.000 0.523 51 V N 2.369 122.365 119.914 0.136 0.000 2.539 51 V HA 0.486 4.614 4.120 0.014 0.000 0.292 51 V C -0.557 175.646 176.094 0.183 0.000 1.045 51 V CA -0.578 61.815 62.300 0.154 0.000 0.945 51 V CB 0.814 32.673 31.823 0.061 0.000 0.993 51 V HN 0.880 nan 8.190 nan 0.000 0.464 52 H N 2.619 121.631 119.070 -0.096 0.000 2.505 52 H HA 0.379 4.944 4.556 0.014 0.000 0.355 52 H C 0.275 175.490 175.328 -0.188 0.000 1.179 52 H CA -0.579 55.313 56.048 -0.259 0.000 1.343 52 H CB 0.488 30.134 29.762 -0.193 0.000 1.501 52 H HN 0.624 nan 8.280 nan 0.000 0.569 53 Y N 0.061 120.338 120.300 -0.040 0.000 2.262 53 Y HA -0.003 4.555 4.550 0.014 0.000 0.295 53 Y C 2.558 178.383 175.900 -0.125 0.000 1.121 53 Y CA 0.134 58.153 58.100 -0.136 0.000 1.144 53 Y CB -0.245 38.148 38.460 -0.111 0.000 1.043 53 Y HN 0.773 nan 8.280 nan 0.000 0.528 54 G N 0.851 109.695 108.800 0.074 0.000 2.681 54 G HA2 -0.370 3.598 3.960 0.014 0.000 0.220 54 G HA3 -0.370 3.598 3.960 0.014 0.000 0.220 54 G C 1.312 176.189 174.900 -0.037 0.000 1.210 54 G CA 1.911 47.023 45.100 0.020 0.000 0.783 54 G HN 0.417 nan 8.290 nan 0.000 0.609 55 E N -0.491 119.687 120.200 -0.036 0.000 2.046 55 E HA 0.095 4.454 4.350 0.014 0.000 0.190 55 E C 2.566 179.035 176.600 -0.219 0.000 0.982 55 E CA 0.160 56.501 56.400 -0.099 0.000 0.800 55 E CB -0.215 29.445 29.700 -0.066 0.000 0.756 55 E HN 0.306 nan 8.360 nan 0.000 0.449 56 L N 0.609 121.650 121.223 -0.303 0.000 2.042 56 L HA -0.242 4.107 4.340 0.014 0.000 0.210 56 L C 2.258 178.610 176.870 -0.864 0.000 1.076 56 L CA 1.368 55.780 54.840 -0.713 0.000 0.749 56 L CB -0.304 41.244 42.059 -0.851 0.000 0.893 56 L HN 0.393 nan 8.230 nan 0.000 0.432 57 C N -0.868 118.132 119.300 -0.500 0.000 2.440 57 C HA -0.144 4.324 4.460 0.014 0.000 0.278 57 C C 2.655 177.544 174.990 -0.170 0.000 1.295 57 C CA 0.450 59.299 59.018 -0.281 0.000 1.738 57 C CB -0.497 27.169 27.740 -0.122 0.000 1.987 57 C HN 0.544 nan 8.230 nan 0.000 0.492 58 Q N 0.694 120.386 119.800 -0.180 0.000 2.084 58 Q HA -0.150 4.199 4.340 0.014 0.000 0.202 58 Q C 2.373 178.245 176.000 -0.212 0.000 0.978 58 Q CA 1.735 57.454 55.803 -0.141 0.000 0.844 58 Q CB -0.261 28.407 28.738 -0.116 0.000 0.898 58 Q HN 0.654 nan 8.270 nan 0.000 0.426 59 Q N -1.515 118.058 119.800 -0.378 0.000 2.049 59 Q HA -0.148 4.200 4.340 0.014 0.000 0.198 59 Q C 1.832 177.436 176.000 -0.660 0.000 0.971 59 Q CA 1.157 56.546 55.803 -0.689 0.000 0.833 59 Q CB -0.351 27.777 28.738 -1.016 0.000 0.896 59 Q HN 0.472 nan 8.270 nan 0.000 0.434 60 W N 1.083 122.093 121.300 -0.483 0.000 2.321 60 W HA -0.179 4.488 4.660 0.013 0.000 0.306 60 W C 2.520 179.025 176.519 -0.024 0.000 1.217 60 W CA 1.546 58.803 57.345 -0.148 0.000 1.257 60 W CB -1.321 28.107 29.460 -0.053 0.000 1.145 60 W HN 0.206 nan 8.180 nan 0.000 0.509 61 T N -1.112 113.538 114.554 0.159 0.000 2.857 61 T HA -0.136 4.223 4.350 0.014 0.000 0.266 61 T C 1.840 176.636 174.700 0.161 0.000 1.048 61 T CA 2.374 64.559 62.100 0.141 0.000 1.139 61 T CB -0.374 68.533 68.868 0.065 0.000 0.874 61 T HN -0.022 nan 8.240 nan 0.000 0.455 62 T N 0.773 115.350 114.554 0.038 0.000 2.665 62 T HA -0.118 4.241 4.350 0.014 0.000 0.268 62 T C 1.438 176.283 174.700 0.241 0.000 1.035 62 T CA 1.533 63.676 62.100 0.072 0.000 1.151 62 T CB -0.378 68.461 68.868 -0.048 0.000 0.862 62 T HN 0.505 nan 8.240 nan 0.000 0.438 63 W N 0.401 121.830 121.300 0.215 0.000 2.402 63 W HA 0.178 4.846 4.660 0.013 0.000 0.286 63 W C 2.002 178.631 176.519 0.183 0.000 1.221 63 W CA -0.509 56.948 57.345 0.186 0.000 1.257 63 W CB -1.370 28.214 29.460 0.205 0.000 1.120 63 W HN 0.259 nan 8.180 nan 0.000 0.551 64 F N 1.055 121.193 119.950 0.313 0.000 2.259 64 F HA -0.151 4.384 4.527 0.013 0.000 0.298 64 F C 1.977 177.905 175.800 0.213 0.000 1.088 64 F CA 1.626 59.751 58.000 0.207 0.000 1.358 64 F CB -0.069 39.009 39.000 0.130 0.000 1.040 64 F HN -0.149 nan 8.300 nan 0.000 0.505 65 Q N -0.467 119.542 119.800 0.349 0.000 2.282 65 Q HA -0.005 4.344 4.340 0.014 0.000 0.206 65 Q C 1.551 177.657 176.000 0.176 0.000 0.878 65 Q CA 0.107 56.052 55.803 0.236 0.000 0.944 65 Q CB 0.183 29.071 28.738 0.250 0.000 1.100 65 Q HN 0.469 nan 8.270 nan 0.000 0.509 66 E N 0.825 121.139 120.200 0.189 0.000 2.130 66 E HA -0.157 4.201 4.350 0.014 0.000 0.196 66 E C 0.869 177.534 176.600 0.109 0.000 0.998 66 E CA 1.606 58.096 56.400 0.151 0.000 0.806 66 E CB 0.127 29.925 29.700 0.163 0.000 0.738 66 E HN 0.356 nan 8.360 nan 0.000 0.459 67 T N -3.166 111.454 114.554 0.110 0.000 2.716 67 T HA 0.515 4.874 4.350 0.014 0.000 0.286 67 T C -0.595 174.173 174.700 0.113 0.000 1.052 67 T CA -1.095 61.057 62.100 0.087 0.000 1.024 67 T CB 2.032 70.941 68.868 0.068 0.000 1.349 67 T HN -0.152 nan 8.240 nan 0.000 0.525 68 S N 1.412 117.178 115.700 0.110 0.000 2.640 68 S HA 0.511 4.989 4.470 0.014 0.000 0.320 68 S C -0.749 173.981 174.600 0.217 0.000 1.097 68 S CA -0.919 57.391 58.200 0.183 0.000 1.092 68 S CB 1.011 64.278 63.200 0.112 0.000 0.988 68 S HN 0.626 nan 8.310 nan 0.000 0.470 69 E N 2.038 122.454 120.200 0.359 0.000 2.283 69 E HA 0.224 4.583 4.350 0.014 0.000 0.271 69 E C 0.345 176.991 176.600 0.077 0.000 1.031 69 E CA -0.566 55.871 56.400 0.061 0.000 0.868 69 E CB 0.896 30.488 29.700 -0.180 0.000 1.094 69 E HN 0.504 nan 8.360 nan 0.000 0.401 70 D N 1.011 121.430 120.400 0.031 0.000 2.103 70 D HA -0.046 4.602 4.640 0.014 0.000 0.199 70 D C 0.607 176.923 176.300 0.027 0.000 0.978 70 D CA 1.020 55.045 54.000 0.041 0.000 0.829 70 D CB 0.314 41.120 40.800 0.010 0.000 0.981 70 D HN 0.255 nan 8.370 nan 0.000 0.464 71 L N 2.000 123.208 121.223 -0.025 0.000 2.307 71 L HA 0.302 4.651 4.340 0.014 0.000 0.282 71 L C 1.927 178.745 176.870 -0.086 0.000 1.051 71 L CA -0.525 54.298 54.840 -0.029 0.000 0.804 71 L CB 2.052 44.088 42.059 -0.038 0.000 1.197 71 L HN -0.054 nan 8.230 nan 0.000 0.431 72 I N -1.447 119.102 120.570 -0.035 0.000 2.394 72 I HA -0.186 3.993 4.170 0.014 0.000 0.251 72 I C 1.584 177.641 176.117 -0.100 0.000 1.136 72 I CA 1.119 62.360 61.300 -0.098 0.000 1.425 72 I CB -0.167 37.862 38.000 0.048 0.000 1.079 72 I HN 0.680 nan 8.210 nan 0.000 0.425 73 E N 1.831 122.006 120.200 -0.042 0.000 2.086 73 E HA -0.260 4.099 4.350 0.014 0.000 0.200 73 E C 2.354 178.928 176.600 -0.044 0.000 1.012 73 E CA 2.757 59.145 56.400 -0.021 0.000 0.812 73 E CB -0.642 29.051 29.700 -0.011 0.000 0.743 73 E HN 0.747 nan 8.360 nan 0.000 0.453 74 T N -1.133 113.359 114.554 -0.104 0.000 2.867 74 T HA -0.107 4.252 4.350 0.014 0.000 0.268 74 T C 1.944 176.574 174.700 -0.116 0.000 1.057 74 T CA 1.245 63.277 62.100 -0.112 0.000 1.136 74 T CB -0.383 68.407 68.868 -0.130 0.000 0.874 74 T HN 0.025 nan 8.240 nan 0.000 0.466 75 V N 1.804 121.572 119.914 -0.243 0.000 2.453 75 V HA 0.074 4.203 4.120 0.014 0.000 0.247 75 V C 3.266 179.273 176.094 -0.144 0.000 1.048 75 V CA 1.470 63.576 62.300 -0.324 0.000 1.049 75 V CB -1.346 30.029 31.823 -0.746 0.000 0.672 75 V HN 0.691 nan 8.190 nan 0.000 0.457 76 A N -1.149 121.620 122.820 -0.085 0.000 1.930 76 A HA -0.226 4.102 4.320 0.014 0.000 0.217 76 A C 2.143 179.710 177.584 -0.028 0.000 1.175 76 A CA 1.679 53.687 52.037 -0.049 0.000 0.627 76 A CB -0.720 18.265 19.000 -0.025 0.000 0.815 76 A HN 0.608 nan 8.150 nan 0.000 0.443 77 Y N 0.473 120.716 120.300 -0.095 0.000 2.224 77 Y HA -0.192 4.366 4.550 0.014 0.000 0.289 77 Y C 2.420 178.272 175.900 -0.079 0.000 1.146 77 Y CA 2.202 60.266 58.100 -0.060 0.000 1.182 77 Y CB -0.053 38.397 38.460 -0.016 0.000 0.983 77 Y HN 0.291 nan 8.280 nan 0.000 0.524 78 K N 0.257 120.720 120.400 0.104 0.000 2.032 78 K HA -0.196 4.133 4.320 0.014 0.000 0.209 78 K C 1.900 178.434 176.600 -0.110 0.000 1.048 78 K CA 1.869 58.157 56.287 0.001 0.000 0.927 78 K CB -0.377 32.096 32.500 -0.044 0.000 0.712 78 K HN 0.404 nan 8.250 nan 0.000 0.441 79 L N 0.585 121.754 121.223 -0.090 0.000 2.056 79 L HA -0.161 4.187 4.340 0.014 0.000 0.207 79 L C 2.486 179.229 176.870 -0.210 0.000 1.078 79 L CA 0.794 55.581 54.840 -0.089 0.000 0.749 79 L CB -0.490 41.417 42.059 -0.253 0.000 0.901 79 L HN 0.036 nan 8.230 nan 0.000 0.433 80 V N 0.266 119.983 119.914 -0.329 0.000 2.261 80 V HA -0.316 3.813 4.120 0.014 0.000 0.246 80 V C 2.523 178.269 176.094 -0.579 0.000 1.047 80 V CA 2.134 64.126 62.300 -0.514 0.000 1.015 80 V CB -0.477 31.020 31.823 -0.544 0.000 0.642 80 V HN 0.504 nan 8.190 nan 0.000 0.446 81 E N 0.120 120.043 120.200 -0.462 0.000 2.070 81 E HA -0.274 4.084 4.350 0.014 0.000 0.197 81 E C 2.418 178.908 176.600 -0.183 0.000 1.004 81 E CA 1.681 57.897 56.400 -0.306 0.000 0.805 81 E CB -0.128 29.614 29.700 0.069 0.000 0.744 81 E HN 0.458 nan 8.360 nan 0.000 0.451 82 R N -0.613 119.732 120.500 -0.258 0.000 2.148 82 R HA -0.039 4.309 4.340 0.014 0.000 0.223 82 R C 2.246 178.523 176.300 -0.039 0.000 1.088 82 R CA 1.468 57.342 56.100 -0.376 0.000 0.985 82 R CB -0.084 29.484 30.300 -1.221 0.000 0.880 82 R HN 0.222 nan 8.270 nan 0.000 0.451 83 T N 0.444 115.039 114.554 0.067 0.000 2.896 83 T HA -0.035 4.323 4.350 0.014 0.000 0.263 83 T C 1.291 176.119 174.700 0.214 0.000 1.050 83 T CA 0.943 63.237 62.100 0.325 0.000 1.140 83 T CB -0.133 68.856 68.868 0.202 0.000 0.877 83 T HN 0.049 nan 8.240 nan 0.000 0.457 84 F N 1.678 121.612 119.950 -0.026 0.000 2.186 84 F HA 0.044 4.578 4.527 0.013 0.000 0.299 84 F C 2.413 178.264 175.800 0.084 0.000 1.090 84 F CA 0.662 58.629 58.000 -0.054 0.000 1.307 84 F CB -0.461 38.322 39.000 -0.362 0.000 1.019 84 F HN 0.194 nan 8.300 nan 0.000 0.489 85 E N -0.369 120.002 120.200 0.286 0.000 2.051 85 E HA -0.154 4.205 4.350 0.014 0.000 0.192 85 E C 2.066 178.776 176.600 0.183 0.000 0.991 85 E CA 1.666 58.211 56.400 0.242 0.000 0.799 85 E CB -0.108 29.691 29.700 0.165 0.000 0.748 85 E HN 0.204 nan 8.360 nan 0.000 0.449 86 S N -0.773 115.045 115.700 0.197 0.000 2.548 86 S HA 0.040 4.518 4.470 0.014 0.000 0.215 86 S C -0.285 174.134 174.600 -0.301 0.000 0.976 86 S CA 0.104 58.296 58.200 -0.013 0.000 0.908 86 S CB 0.243 63.447 63.200 0.008 0.000 0.781 86 S HN 0.201 nan 8.310 nan 0.000 0.519 87 Y N 1.611 121.980 120.300 0.114 0.000 2.658 87 Y HA 0.331 4.889 4.550 0.014 0.000 0.362 87 Y C -2.014 173.924 175.900 0.063 0.000 1.017 87 Y CA -2.475 55.656 58.100 0.053 0.000 1.134 87 Y CB 0.712 39.186 38.460 0.024 0.000 1.144 87 Y HN 0.054 nan 8.280 nan 0.000 0.655 88 P HA -0.208 nan 4.420 nan 0.000 0.220 88 P C 1.603 178.959 177.300 0.095 0.000 1.144 88 P CA 1.249 64.429 63.100 0.132 0.000 0.800 88 P CB 0.678 32.434 31.700 0.093 0.000 0.772 89 L N -0.484 120.760 121.223 0.034 0.000 2.013 89 L HA -0.121 4.227 4.340 0.014 0.000 0.212 89 L C 1.000 177.863 176.870 -0.013 0.000 1.073 89 L CA 1.020 55.824 54.840 -0.060 0.000 0.753 89 L CB -0.860 41.036 42.059 -0.271 0.000 0.890 89 L HN -0.167 nan 8.230 nan 0.000 0.432 90 V N 1.038 120.979 119.914 0.045 0.000 2.644 90 V HA -0.143 3.986 4.120 0.014 0.000 0.305 90 V C 0.974 177.242 176.094 0.290 0.000 1.053 90 V CA 0.377 62.787 62.300 0.184 0.000 1.186 90 V CB 0.978 32.902 31.823 0.168 0.000 0.895 90 V HN 0.396 nan 8.190 nan 0.000 0.490 91 Q N 2.517 122.496 119.800 0.297 0.000 2.423 91 Q HA 0.234 4.582 4.340 0.014 0.000 0.231 91 Q C 0.639 176.824 176.000 0.309 0.000 0.894 91 Q CA 0.493 56.452 55.803 0.261 0.000 0.938 91 Q CB 0.891 29.748 28.738 0.199 0.000 1.079 91 Q HN 0.941 nan 8.270 nan 0.000 0.552 92 E N -0.381 120.005 120.200 0.310 0.000 2.366 92 E HA 0.551 4.909 4.350 0.014 0.000 0.278 92 E C -1.585 175.134 176.600 0.197 0.000 0.923 92 E CA -0.369 56.201 56.400 0.283 0.000 0.761 92 E CB 1.981 31.806 29.700 0.208 0.000 1.231 92 E HN -0.007 nan 8.360 nan 0.000 0.443 93 M N 3.218 122.907 119.600 0.148 0.000 2.484 93 M HA 0.509 4.997 4.480 0.014 0.000 0.289 93 M C -2.057 174.289 176.300 0.076 0.000 1.206 93 M CA -0.579 54.711 55.300 -0.017 0.000 0.892 93 M CB 2.035 34.407 32.600 -0.380 0.000 1.712 93 M HN 0.449 nan 8.290 nan 0.000 0.462 94 K N 3.766 124.173 120.400 0.012 0.000 2.578 94 K HA 0.546 4.875 4.320 0.014 0.000 0.250 94 K C -2.242 174.303 176.600 -0.091 0.000 0.955 94 K CA -0.708 55.581 56.287 0.003 0.000 0.825 94 K CB 1.618 34.081 32.500 -0.062 0.000 1.151 94 K HN 0.621 nan 8.250 nan 0.000 0.432 95 L N 3.866 125.015 121.223 -0.123 0.000 2.376 95 L HA 0.515 4.863 4.340 0.014 0.000 0.275 95 L C -1.305 175.482 176.870 -0.139 0.000 0.987 95 L CA -0.199 54.519 54.840 -0.204 0.000 0.828 95 L CB 1.657 43.530 42.059 -0.310 0.000 1.249 95 L HN 0.865 nan 8.230 nan 0.000 0.409 96 E N 5.134 125.258 120.200 -0.126 0.000 2.151 96 E HA 0.415 4.773 4.350 0.014 0.000 0.275 96 E C -1.726 174.831 176.600 -0.071 0.000 0.936 96 E CA -0.636 55.718 56.400 -0.076 0.000 0.777 96 E CB 2.049 31.711 29.700 -0.064 0.000 1.108 96 E HN 0.732 nan 8.360 nan 0.000 0.401 97 L N 4.728 125.937 121.223 -0.022 0.000 2.305 97 L HA 0.480 4.828 4.340 0.014 0.000 0.284 97 L C -0.974 175.936 176.870 0.068 0.000 1.013 97 L CA -0.562 54.295 54.840 0.028 0.000 0.819 97 L CB 0.911 43.016 42.059 0.077 0.000 1.227 97 L HN 0.491 nan 8.230 nan 0.000 0.417 98 K N 4.164 124.601 120.400 0.062 0.000 2.164 98 K HA 0.385 4.713 4.320 0.014 0.000 0.258 98 K C -0.832 175.800 176.600 0.053 0.000 0.951 98 K CA -0.726 55.582 56.287 0.036 0.000 0.844 98 K CB 1.995 34.479 32.500 -0.026 0.000 1.099 98 K HN 0.308 nan 8.250 nan 0.000 0.435 99 K N 3.916 124.322 120.400 0.011 0.000 2.679 99 K HA 0.206 4.535 4.320 0.014 0.000 0.188 99 K C -2.005 174.526 176.600 -0.116 0.000 1.055 99 K CA -1.813 54.419 56.287 -0.092 0.000 1.006 99 K CB 0.780 33.308 32.500 0.045 0.000 1.317 99 K HN 0.247 nan 8.250 nan 0.000 0.584 100 P HA -0.107 nan 4.420 nan 0.000 0.225 100 P C -0.089 177.328 177.300 0.196 0.000 1.148 100 P CA 0.746 63.843 63.100 -0.005 0.000 0.779 100 P CB 0.132 31.823 31.700 -0.015 0.000 0.780 101 W N 0.045 121.229 121.300 -0.193 0.000 3.102 101 W HA 0.540 5.208 4.660 0.014 0.000 0.401 101 W C 0.446 176.888 176.519 -0.128 0.000 1.070 101 W CA -1.781 55.467 57.345 -0.162 0.000 1.921 101 W CB -1.262 28.090 29.460 -0.181 0.000 1.118 101 W HN -0.124 nan 8.180 nan 0.000 0.647 102 A N 3.374 126.249 122.820 0.091 0.000 2.587 102 A HA 0.103 4.431 4.320 0.014 0.000 0.235 102 A C -1.215 176.416 177.584 0.078 0.000 1.044 102 A CA -0.233 51.852 52.037 0.081 0.000 0.754 102 A CB -0.143 18.907 19.000 0.083 0.000 0.968 102 A HN 0.027 nan 8.150 nan 0.000 0.509 103 P HA 0.185 nan 4.420 nan 0.000 0.228 103 P C -0.514 176.884 177.300 0.163 0.000 1.748 103 P CA 0.019 63.160 63.100 0.068 0.000 0.909 103 P CB -0.367 31.279 31.700 -0.090 0.000 1.882 104 V N 1.249 121.251 119.914 0.147 0.000 2.834 104 V HA 0.100 4.228 4.120 0.014 0.000 0.301 104 V C 0.880 177.108 176.094 0.222 0.000 1.066 104 V CA -0.090 62.307 62.300 0.162 0.000 1.052 104 V CB 0.489 32.370 31.823 0.096 0.000 1.021 104 V HN 0.254 nan 8.190 nan 0.000 0.480 105 H N 3.298 122.362 119.070 -0.010 0.000 2.507 105 H HA 0.599 5.163 4.556 0.014 0.000 0.271 105 H C -0.452 174.866 175.328 -0.015 0.000 1.224 105 H CA 0.033 56.068 56.048 -0.022 0.000 1.000 105 H CB -0.076 29.669 29.762 -0.028 0.000 1.663 105 H HN 0.383 nan 8.280 nan 0.000 0.548 106 L N -0.687 120.567 121.223 0.052 0.000 2.309 106 L HA 0.466 4.815 4.340 0.014 0.000 0.261 106 L C 0.078 176.947 176.870 -0.002 0.000 1.021 106 L CA -1.048 53.809 54.840 0.028 0.000 0.823 106 L CB 2.161 44.244 42.059 0.041 0.000 1.366 106 L HN -0.022 nan 8.230 nan 0.000 0.423 107 S N 2.725 118.422 115.700 -0.005 0.000 2.474 107 S HA 0.682 5.161 4.470 0.014 0.000 0.276 107 S C -0.467 174.132 174.600 -0.002 0.000 1.227 107 S CA -0.480 57.713 58.200 -0.012 0.000 1.050 107 S CB 0.165 63.356 63.200 -0.014 0.000 0.939 107 S HN 0.437 nan 8.310 nan 0.000 0.490 108 L N 0.942 122.165 121.223 -0.000 0.000 2.630 108 L HA 0.661 5.010 4.340 0.014 0.000 0.258 108 L C 0.276 177.151 176.870 0.009 0.000 1.072 108 L CA -0.926 53.919 54.840 0.007 0.000 0.885 108 L CB 1.105 43.173 42.059 0.015 0.000 1.502 108 L HN 0.417 nan 8.230 nan 0.000 0.406 109 D N -0.131 120.275 120.400 0.010 0.000 2.106 109 D HA 0.132 4.780 4.640 0.014 0.000 0.203 109 D C 0.505 176.815 176.300 0.016 0.000 0.977 109 D CA 1.898 55.904 54.000 0.011 0.000 0.844 109 D CB 0.627 41.430 40.800 0.005 0.000 1.002 109 D HN 0.822 nan 8.370 nan 0.000 0.461 110 T N -2.255 112.308 114.554 0.015 0.000 2.686 110 T HA 0.421 4.779 4.350 0.014 0.000 0.308 110 T C -1.886 172.826 174.700 0.019 0.000 1.667 110 T CA -0.754 61.356 62.100 0.016 0.000 0.987 110 T CB 0.211 69.080 68.868 0.003 0.000 1.652 110 T HN 0.114 nan 8.240 nan 0.000 0.496 111 C N 2.475 121.790 119.300 0.025 0.000 2.507 111 C HA 0.995 5.463 4.460 0.014 0.000 0.319 111 C C -0.031 174.980 174.990 0.036 0.000 1.208 111 C CA -0.488 58.550 59.018 0.034 0.000 1.619 111 C CB 0.780 28.549 27.740 0.049 0.000 2.230 111 C HN 1.018 nan 8.230 nan 0.000 0.492 112 S N 1.110 116.832 115.700 0.036 0.000 2.570 112 S HA 0.840 5.319 4.470 0.014 0.000 0.270 112 S C -1.753 172.869 174.600 0.037 0.000 1.149 112 S CA -0.567 57.655 58.200 0.036 0.000 0.837 112 S CB 1.338 64.547 63.200 0.015 0.000 1.124 112 S HN 0.631 nan 8.310 nan 0.000 0.465 113 V N 1.695 121.632 119.914 0.038 0.000 2.656 113 V HA 0.833 4.962 4.120 0.014 0.000 0.307 113 V C -0.463 175.642 176.094 0.018 0.000 1.051 113 V CA 0.065 62.385 62.300 0.034 0.000 0.893 113 V CB 1.997 33.845 31.823 0.042 0.000 0.999 113 V HN 1.187 nan 8.190 nan 0.000 0.426 114 T N 5.242 119.807 114.554 0.020 0.000 2.906 114 T HA 0.603 4.962 4.350 0.014 0.000 0.302 114 T C -0.909 173.810 174.700 0.031 0.000 1.002 114 T CA -0.502 61.601 62.100 0.004 0.000 0.988 114 T CB 0.773 69.632 68.868 -0.015 0.000 0.972 114 T HN 0.723 nan 8.240 nan 0.000 0.447 115 I N 3.035 123.619 120.570 0.025 0.000 2.353 115 I HA 0.798 4.976 4.170 0.014 0.000 0.293 115 I C -0.822 175.348 176.117 0.088 0.000 0.992 115 I CA -0.458 60.881 61.300 0.065 0.000 1.268 115 I CB 1.158 39.209 38.000 0.084 0.000 1.387 115 I HN 0.813 nan 8.210 nan 0.000 0.478 116 H N 5.915 124.988 119.070 0.005 0.000 2.727 116 H HA 0.709 5.271 4.556 0.010 0.000 0.330 116 H C -1.374 173.987 175.328 0.054 0.000 0.986 116 H CA -0.667 55.387 56.048 0.009 0.000 1.251 116 H CB 0.920 30.693 29.762 0.019 0.000 1.493 116 H HN 0.620 nan 8.280 nan 0.000 0.515 117 R N 3.882 124.340 120.500 -0.071 0.000 2.744 117 R HA 0.495 4.843 4.340 0.014 0.000 0.279 117 R C -0.909 175.428 176.300 0.063 0.000 0.977 117 R CA -0.897 55.189 56.100 -0.023 0.000 0.906 117 R CB 2.230 32.590 30.300 0.099 0.000 1.197 117 R HN 0.790 nan 8.270 nan 0.000 0.463 118 R N 1.305 121.823 120.500 0.030 0.000 2.574 118 R HA 0.321 4.670 4.340 0.014 0.000 0.288 118 R C -0.729 175.579 176.300 0.013 0.000 1.004 118 R CA -0.655 55.476 56.100 0.051 0.000 0.895 118 R CB 1.701 31.993 30.300 -0.013 0.000 1.191 118 R HN 0.436 nan 8.270 nan 0.000 0.444 119 K N 3.018 123.404 120.400 -0.023 0.000 2.448 119 K HA -0.009 4.319 4.320 0.014 0.000 0.278 119 K C -0.540 176.034 176.600 -0.043 0.000 1.009 119 K CA 0.673 56.911 56.287 -0.081 0.000 0.995 119 K CB 0.792 33.239 32.500 -0.088 0.000 0.917 119 K HN 0.528 nan 8.250 nan 0.000 0.481 120 Q N 1.238 120.995 119.800 -0.071 0.000 2.416 120 Q HA 0.333 4.681 4.340 0.014 0.000 0.281 120 Q C -1.101 174.837 176.000 -0.103 0.000 1.067 120 Q CA -0.957 54.811 55.803 -0.058 0.000 0.809 120 Q CB 2.613 31.326 28.738 -0.040 0.000 1.418 120 Q HN 0.399 nan 8.270 nan 0.000 0.411 121 R N 0.871 121.309 120.500 -0.105 0.000 2.312 121 R HA 0.814 5.162 4.340 0.014 0.000 0.311 121 R C -1.364 174.769 176.300 -0.279 0.000 1.004 121 R CA -0.030 55.948 56.100 -0.204 0.000 0.902 121 R CB 0.762 30.950 30.300 -0.188 0.000 1.073 121 R HN 0.719 nan 8.270 nan 0.000 0.457 122 A N 3.864 126.451 122.820 -0.387 0.000 2.485 122 A HA 0.736 5.065 4.320 0.014 0.000 0.292 122 A C -1.648 175.574 177.584 -0.603 0.000 1.147 122 A CA -0.712 51.114 52.037 -0.353 0.000 0.750 122 A CB 1.180 20.090 19.000 -0.151 0.000 1.331 122 A HN 0.611 nan 8.150 nan 0.000 0.419 123 F N 0.159 120.088 119.950 -0.036 0.000 2.518 123 F HA 0.618 5.151 4.527 0.010 0.000 0.323 123 F C -0.176 175.595 175.800 -0.048 0.000 1.129 123 F CA -0.263 57.712 58.000 -0.043 0.000 0.920 123 F CB 1.863 40.864 39.000 0.001 0.000 1.160 123 F HN 0.297 nan 8.300 nan 0.000 0.440 124 I N 2.955 123.588 120.570 0.104 0.000 2.433 124 I HA 0.671 4.849 4.170 0.014 0.000 0.292 124 I C -0.340 175.784 176.117 0.011 0.000 1.001 124 I CA -0.942 60.373 61.300 0.026 0.000 1.119 124 I CB 1.860 39.856 38.000 -0.007 0.000 1.289 124 I HN 0.674 nan 8.210 nan 0.000 0.438 125 A N 7.118 129.918 122.820 -0.034 0.000 2.305 125 A HA 0.866 5.194 4.320 0.014 0.000 0.322 125 A C -0.958 176.593 177.584 -0.055 0.000 1.187 125 A CA -0.374 51.628 52.037 -0.057 0.000 0.825 125 A CB 0.729 19.659 19.000 -0.117 0.000 1.164 125 A HN 0.575 nan 8.150 nan 0.000 0.498 126 L N 1.620 122.816 121.223 -0.045 0.000 2.365 126 L HA 0.767 5.115 4.340 0.014 0.000 0.273 126 L C 0.555 177.398 176.870 -0.044 0.000 1.000 126 L CA 0.131 54.951 54.840 -0.033 0.000 0.819 126 L CB 2.264 44.314 42.059 -0.015 0.000 1.284 126 L HN 0.864 nan 8.230 nan 0.000 0.418 127 G N 0.149 108.933 108.800 -0.028 0.000 2.612 127 G HA2 0.686 4.655 3.960 0.014 0.000 0.298 127 G HA3 0.686 4.655 3.960 0.014 0.000 0.298 127 G C -1.712 173.282 174.900 0.156 0.000 1.336 127 G CA -0.521 44.575 45.100 -0.007 0.000 0.953 127 G HN 0.463 nan 8.290 nan 0.000 0.482 128 S N -0.133 115.739 115.700 0.287 0.000 2.543 128 S HA 0.529 5.007 4.470 0.014 0.000 0.273 128 S C -1.022 173.667 174.600 0.148 0.000 1.152 128 S CA -0.743 57.580 58.200 0.205 0.000 0.910 128 S CB 1.205 64.451 63.200 0.078 0.000 1.105 128 S HN 1.114 nan 8.310 nan 0.000 0.465 129 N N 4.297 122.918 118.700 -0.131 0.000 2.628 129 N HA 0.304 5.053 4.740 0.014 0.000 0.299 129 N C -0.749 174.601 175.510 -0.266 0.000 1.834 129 N CA -0.273 52.548 53.050 -0.381 0.000 0.871 129 N CB 0.315 38.086 38.487 -1.194 0.000 1.377 129 N HN 0.647 nan 8.380 nan 0.000 0.493 130 M N 0.115 119.631 119.600 -0.140 0.000 2.366 130 M HA 0.409 4.898 4.480 0.014 0.000 0.287 130 M C -0.057 176.204 176.300 -0.065 0.000 1.083 130 M CA 0.445 55.680 55.300 -0.107 0.000 0.934 130 M CB 1.271 33.810 32.600 -0.101 0.000 1.852 130 M HN 0.402 nan 8.290 nan 0.000 0.502 131 G N 3.036 111.803 108.800 -0.056 0.000 2.547 131 G HA2 -0.255 3.713 3.960 0.014 0.000 0.271 131 G HA3 -0.255 3.713 3.960 0.014 0.000 0.271 131 G C -0.639 174.241 174.900 -0.033 0.000 1.209 131 G CA 0.425 45.501 45.100 -0.039 0.000 0.959 131 G HN 0.844 nan 8.290 nan 0.000 0.563 132 D N 1.581 121.967 120.400 -0.024 0.000 2.470 132 D HA 0.300 4.949 4.640 0.014 0.000 0.226 132 D C 1.846 178.137 176.300 -0.015 0.000 1.196 132 D CA 0.123 54.112 54.000 -0.019 0.000 0.979 132 D CB 0.051 40.842 40.800 -0.015 0.000 1.059 132 D HN 0.517 nan 8.370 nan 0.000 0.515 133 K N 1.914 122.304 120.400 -0.017 0.000 2.020 133 K HA -0.224 4.104 4.320 0.014 0.000 0.212 133 K C 1.768 178.370 176.600 0.004 0.000 1.050 133 K CA 0.923 57.207 56.287 -0.006 0.000 0.929 133 K CB -0.047 32.451 32.500 -0.005 0.000 0.714 133 K HN 0.404 nan 8.250 nan 0.000 0.443 134 Q N 0.498 120.299 119.800 0.002 0.000 2.096 134 Q HA -0.221 4.128 4.340 0.014 0.000 0.208 134 Q C 2.349 178.350 176.000 0.000 0.000 0.993 134 Q CA 2.052 57.857 55.803 0.003 0.000 0.862 134 Q CB -0.569 28.169 28.738 0.000 0.000 0.915 134 Q HN 0.448 nan 8.270 nan 0.000 0.416 135 A N 1.299 124.117 122.820 -0.003 0.000 1.845 135 A HA -0.261 4.067 4.320 0.014 0.000 0.215 135 A C 1.892 179.473 177.584 -0.005 0.000 1.195 135 A CA 1.787 53.821 52.037 -0.005 0.000 0.616 135 A CB -1.107 17.888 19.000 -0.008 0.000 0.832 135 A HN 0.560 nan 8.150 nan 0.000 0.443 136 N N -0.419 118.278 118.700 -0.004 0.000 2.100 136 N HA -0.263 4.485 4.740 0.014 0.000 0.199 136 N C 1.512 177.023 175.510 0.001 0.000 1.017 136 N CA 1.729 54.778 53.050 -0.001 0.000 0.890 136 N CB -0.408 38.081 38.487 0.003 0.000 1.080 136 N HN 0.280 nan 8.380 nan 0.000 0.525 137 L N 1.591 122.818 121.223 0.006 0.000 2.010 137 L HA -0.234 4.114 4.340 0.014 0.000 0.219 137 L C 2.188 179.056 176.870 -0.003 0.000 1.077 137 L CA 1.743 56.586 54.840 0.004 0.000 0.773 137 L CB -0.900 41.163 42.059 0.007 0.000 0.892 137 L HN 0.195 nan 8.230 nan 0.000 0.436 138 K N -1.017 119.381 120.400 -0.004 0.000 2.097 138 K HA -0.205 4.123 4.320 0.014 0.000 0.206 138 K C 2.086 178.680 176.600 -0.011 0.000 1.049 138 K CA 1.500 57.783 56.287 -0.008 0.000 0.933 138 K CB -0.062 32.434 32.500 -0.008 0.000 0.717 138 K HN 0.488 nan 8.250 nan 0.000 0.442 139 Q N -0.348 119.446 119.800 -0.011 0.000 2.119 139 Q HA -0.093 4.255 4.340 0.014 0.000 0.201 139 Q C 2.080 178.071 176.000 -0.015 0.000 0.972 139 Q CA 1.159 56.954 55.803 -0.013 0.000 0.847 139 Q CB -0.082 28.649 28.738 -0.012 0.000 0.903 139 Q HN 0.305 nan 8.270 nan 0.000 0.433 140 A N 1.797 124.609 122.820 -0.013 0.000 1.873 140 A HA -0.229 4.100 4.320 0.014 0.000 0.218 140 A C 2.145 179.716 177.584 -0.021 0.000 1.193 140 A CA 1.813 53.841 52.037 -0.016 0.000 0.629 140 A CB -1.034 17.959 19.000 -0.012 0.000 0.826 140 A HN 0.580 nan 8.150 nan 0.000 0.447 141 I N -2.881 117.677 120.570 -0.020 0.000 2.454 141 I HA -0.181 3.998 4.170 0.014 0.000 0.254 141 I C 1.378 177.477 176.117 -0.030 0.000 1.156 141 I CA 2.179 63.464 61.300 -0.025 0.000 1.433 141 I CB -0.491 37.496 38.000 -0.021 0.000 1.082 141 I HN 0.076 nan 8.210 nan 0.000 0.432 142 D N 1.637 122.021 120.400 -0.027 0.000 2.123 142 D HA -0.129 4.520 4.640 0.014 0.000 0.200 142 D C 2.092 178.372 176.300 -0.033 0.000 0.976 142 D CA 1.179 55.161 54.000 -0.030 0.000 0.831 142 D CB -0.052 40.733 40.800 -0.025 0.000 0.974 142 D HN 0.291 nan 8.370 nan 0.000 0.469 143 K N 0.309 120.691 120.400 -0.030 0.000 2.063 143 K HA -0.116 4.213 4.320 0.014 0.000 0.208 143 K C 1.895 178.471 176.600 -0.039 0.000 1.048 143 K CA 0.435 56.704 56.287 -0.031 0.000 0.928 143 K CB -0.348 32.136 32.500 -0.027 0.000 0.713 143 K HN -0.020 nan 8.250 nan 0.000 0.442 144 L N 0.981 122.178 121.223 -0.043 0.000 1.994 144 L HA -0.096 4.252 4.340 0.014 0.000 0.208 144 L C 2.272 179.107 176.870 -0.058 0.000 1.071 144 L CA 1.733 56.541 54.840 -0.053 0.000 0.745 144 L CB -0.684 41.345 42.059 -0.050 0.000 0.892 144 L HN 0.168 nan 8.230 nan 0.000 0.431 145 R N -0.961 119.506 120.500 -0.054 0.000 2.081 145 R HA -0.159 4.189 4.340 0.014 0.000 0.235 145 R C 2.135 178.399 176.300 -0.060 0.000 1.131 145 R CA 1.294 57.355 56.100 -0.065 0.000 0.960 145 R CB -0.225 30.033 30.300 -0.069 0.000 0.856 145 R HN 0.426 nan 8.270 nan 0.000 0.436 146 A N 1.457 124.249 122.820 -0.047 0.000 1.892 146 A HA -0.180 4.149 4.320 0.014 0.000 0.218 146 A C 1.826 179.389 177.584 -0.034 0.000 1.188 146 A CA 1.415 53.430 52.037 -0.036 0.000 0.631 146 A CB -0.448 18.535 19.000 -0.030 0.000 0.822 146 A HN 0.232 nan 8.150 nan 0.000 0.447 147 R N -0.666 119.806 120.500 -0.047 0.000 2.369 147 R HA 0.037 4.386 4.340 0.014 0.000 0.200 147 R C 1.462 177.721 176.300 -0.069 0.000 1.046 147 R CA 0.744 56.809 56.100 -0.057 0.000 1.057 147 R CB -1.467 28.784 30.300 -0.082 0.000 0.888 147 R HN 1.024 nan 8.270 nan 0.000 0.474 148 G N 1.273 110.049 108.800 -0.041 0.000 2.205 148 G HA2 -0.327 3.641 3.960 0.014 0.000 0.261 148 G HA3 -0.327 3.641 3.960 0.014 0.000 0.261 148 G C 0.280 175.188 174.900 0.012 0.000 0.980 148 G CA 0.312 45.412 45.100 -0.000 0.000 0.632 148 G HN 0.441 nan 8.290 nan 0.000 0.533 149 I N 0.778 121.302 120.570 -0.076 0.000 2.496 149 I HA 0.654 4.832 4.170 0.014 0.000 0.285 149 I C 0.103 176.275 176.117 0.093 0.000 1.080 149 I CA -1.823 59.431 61.300 -0.076 0.000 1.404 149 I CB 0.202 38.099 38.000 -0.173 0.000 1.403 149 I HN 0.144 nan 8.210 nan 0.000 0.539 150 H N 6.724 125.724 119.070 -0.117 0.000 2.646 150 H HA 0.453 5.019 4.556 0.015 0.000 0.325 150 H C -0.475 174.805 175.328 -0.081 0.000 1.075 150 H CA -0.545 55.456 56.048 -0.078 0.000 1.421 150 H CB 0.607 30.334 29.762 -0.059 0.000 1.461 150 H HN 0.597 nan 8.280 nan 0.000 0.525 151 I N 4.394 124.966 120.570 0.004 0.000 2.322 151 I HA -0.033 4.145 4.170 0.014 0.000 0.292 151 I C 1.071 177.184 176.117 -0.006 0.000 1.060 151 I CA 0.394 61.684 61.300 -0.016 0.000 1.309 151 I CB 0.495 38.476 38.000 -0.033 0.000 1.415 151 I HN 0.557 nan 8.210 nan 0.000 0.492 152 L N 4.427 125.641 121.223 -0.015 0.000 2.202 152 L HA 0.186 4.534 4.340 0.014 0.000 0.205 152 L C 0.534 177.401 176.870 -0.006 0.000 1.083 152 L CA 0.684 55.518 54.840 -0.011 0.000 0.790 152 L CB -0.069 41.964 42.059 -0.043 0.000 0.942 152 L HN 0.438 nan 8.230 nan 0.000 0.452 153 K N 0.744 121.140 120.400 -0.007 0.000 2.571 153 K HA 0.227 4.556 4.320 0.014 0.000 0.252 153 K C -1.468 175.142 176.600 0.017 0.000 0.956 153 K CA -0.281 56.013 56.287 0.012 0.000 0.822 153 K CB 1.483 34.003 32.500 0.033 0.000 1.286 153 K HN 0.112 nan 8.250 nan 0.000 0.439 154 E N 1.618 121.825 120.200 0.012 0.000 2.199 154 E HA 0.515 4.873 4.350 0.014 0.000 0.265 154 E C -0.455 176.151 176.600 0.011 0.000 0.882 154 E CA -0.986 55.422 56.400 0.013 0.000 0.759 154 E CB 1.382 31.084 29.700 0.003 0.000 1.148 154 E HN 0.492 nan 8.360 nan 0.000 0.412 155 S N 2.612 118.319 115.700 0.012 0.000 2.572 155 S HA 0.087 4.565 4.470 0.014 0.000 0.267 155 S C 0.580 175.180 174.600 0.001 0.000 1.361 155 S CA -0.349 57.851 58.200 -0.001 0.000 1.009 155 S CB 0.597 63.792 63.200 -0.009 0.000 0.888 155 S HN 0.702 nan 8.310 nan 0.000 0.553 156 S N 0.484 116.183 115.700 -0.002 0.000 2.614 156 S HA 0.411 4.889 4.470 0.014 0.000 0.265 156 S C 0.025 174.633 174.600 0.012 0.000 1.303 156 S CA -0.648 57.555 58.200 0.005 0.000 1.000 156 S CB 0.884 64.088 63.200 0.006 0.000 0.935 156 S HN 1.338 nan 8.310 nan 0.000 0.551 157 V N 2.508 122.432 119.914 0.017 0.000 2.465 157 V HA 0.484 4.613 4.120 0.014 0.000 0.279 157 V C -0.482 175.634 176.094 0.037 0.000 1.045 157 V CA -0.679 61.634 62.300 0.022 0.000 0.938 157 V CB 0.726 32.558 31.823 0.016 0.000 0.986 157 V HN 0.814 nan 8.190 nan 0.000 0.467 171 F N 0.250 120.120 119.950 -0.134 0.000 2.619 171 F HA 0.746 5.282 4.527 0.015 0.000 0.308 171 F C -0.443 175.271 175.800 -0.145 0.000 1.097 171 F CA -0.216 57.697 58.000 -0.145 0.000 0.953 171 F CB 2.259 41.137 39.000 -0.202 0.000 1.287 171 F HN 0.992 nan 8.300 nan 0.000 0.446 172 A N 4.060 127.001 122.820 0.202 0.000 2.331 172 A HA 0.689 5.017 4.320 0.014 0.000 0.320 172 A C -1.355 176.249 177.584 0.033 0.000 1.138 172 A CA -0.634 51.443 52.037 0.065 0.000 0.790 172 A CB 0.983 20.011 19.000 0.047 0.000 1.206 172 A HN 0.728 nan 8.150 nan 0.000 0.470 173 N N 0.995 119.686 118.700 -0.015 0.000 2.328 173 N HA 0.608 5.356 4.740 0.014 0.000 0.299 173 N C -1.128 174.380 175.510 -0.004 0.000 1.179 173 N CA -0.368 52.658 53.050 -0.041 0.000 0.793 173 N CB 2.278 40.725 38.487 -0.067 0.000 1.366 173 N HN 0.787 nan 8.380 nan 0.000 0.493 174 Q N 0.431 120.223 119.800 -0.013 0.000 2.527 174 Q HA 0.460 4.808 4.340 0.014 0.000 0.280 174 Q C -2.138 173.857 176.000 -0.008 0.000 0.977 174 Q CA -0.648 55.154 55.803 -0.002 0.000 0.837 174 Q CB 2.801 31.539 28.738 0.000 0.000 1.454 174 Q HN 0.388 nan 8.270 nan 0.000 0.387 175 V N 1.847 121.762 119.914 0.002 0.000 2.925 175 V HA 0.836 4.964 4.120 0.014 0.000 0.311 175 V C -1.782 174.341 176.094 0.048 0.000 1.104 175 V CA -0.326 61.984 62.300 0.016 0.000 0.954 175 V CB 2.211 34.036 31.823 0.004 0.000 1.022 175 V HN 0.571 nan 8.190 nan 0.000 0.427 176 V N 4.813 124.771 119.914 0.074 0.000 2.735 176 V HA 0.556 4.684 4.120 0.014 0.000 0.310 176 V C -0.365 175.781 176.094 0.087 0.000 1.061 176 V CA -0.616 61.720 62.300 0.061 0.000 0.913 176 V CB 1.889 33.719 31.823 0.013 0.000 1.005 176 V HN 0.997 nan 8.190 nan 0.000 0.428 177 E N 2.686 122.906 120.200 0.034 0.000 2.134 177 E HA 0.629 4.987 4.350 0.014 0.000 0.278 177 E C -0.887 175.594 176.600 -0.197 0.000 0.959 177 E CA -0.373 55.920 56.400 -0.177 0.000 0.783 177 E CB 1.708 31.330 29.700 -0.130 0.000 1.095 177 E HN 0.664 nan 8.360 nan 0.000 0.399 178 V N 0.803 120.552 119.914 -0.275 0.000 3.155 178 V HA 0.613 4.741 4.120 0.014 0.000 0.313 178 V C -0.742 175.240 176.094 -0.187 0.000 1.162 178 V CA -0.949 61.251 62.300 -0.167 0.000 1.048 178 V CB 1.904 33.655 31.823 -0.119 0.000 1.092 178 V HN 0.736 nan 8.190 nan 0.000 0.447 179 E N 0.516 120.642 120.200 -0.124 0.000 2.185 179 E HA 0.617 4.976 4.350 0.014 0.000 0.261 179 E C -1.203 175.277 176.600 -0.201 0.000 0.879 179 E CA -0.304 56.000 56.400 -0.160 0.000 0.756 179 E CB 1.801 31.408 29.700 -0.155 0.000 1.152 179 E HN 1.034 nan 8.360 nan 0.000 0.416 180 T N 2.919 117.343 114.554 -0.216 0.000 2.909 180 T HA 0.311 4.670 4.350 0.014 0.000 0.299 180 T C -0.526 174.033 174.700 -0.235 0.000 1.073 180 T CA -0.658 61.262 62.100 -0.299 0.000 0.999 180 T CB 0.496 69.167 68.868 -0.329 0.000 1.098 180 T HN 0.654 nan 8.240 nan 0.000 0.477 181 W N 5.329 126.431 121.300 -0.331 0.000 3.290 181 W HA 0.460 5.126 4.660 0.010 0.000 0.287 181 W C -0.531 175.877 176.519 -0.184 0.000 1.288 181 W CA -0.557 56.572 57.345 -0.359 0.000 1.725 181 W CB -0.727 28.300 29.460 -0.722 0.000 1.103 181 W HN 0.384 nan 8.180 nan 0.000 0.670 182 L N 3.520 124.519 121.223 -0.372 0.000 2.416 182 L HA 0.234 4.582 4.340 0.014 0.000 0.272 182 L C -1.606 175.240 176.870 -0.040 0.000 1.161 182 L CA -1.849 52.886 54.840 -0.175 0.000 0.845 182 L CB -0.011 41.888 42.059 -0.268 0.000 1.119 182 L HN -0.323 nan 8.230 nan 0.000 0.464 183 P HA 0.014 nan 4.420 nan 0.000 0.270 183 P C 0.243 177.543 177.300 -0.001 0.000 1.223 183 P CA -0.084 63.029 63.100 0.022 0.000 0.785 183 P CB 0.748 32.476 31.700 0.047 0.000 0.923 184 A N 2.022 124.844 122.820 0.003 0.000 1.870 184 A HA -0.330 3.999 4.320 0.014 0.000 0.219 184 A C 2.204 179.785 177.584 -0.006 0.000 1.224 184 A CA 2.595 54.632 52.037 -0.000 0.000 0.650 184 A CB -1.847 17.162 19.000 0.015 0.000 0.836 184 A HN 0.590 nan 8.150 nan 0.000 0.454 185 Q N -0.433 119.368 119.800 0.002 0.000 2.248 185 Q HA -0.198 4.151 4.340 0.014 0.000 0.208 185 Q C 1.252 177.247 176.000 -0.007 0.000 0.984 185 Q CA 2.303 58.104 55.803 -0.003 0.000 0.875 185 Q CB -0.302 28.438 28.738 0.003 0.000 0.910 185 Q HN 0.706 nan 8.270 nan 0.000 0.433 186 D N -0.945 119.452 120.400 -0.004 0.000 2.216 186 D HA -0.068 4.581 4.640 0.014 0.000 0.208 186 D C 1.719 177.997 176.300 -0.037 0.000 0.960 186 D CA 0.435 54.430 54.000 -0.007 0.000 0.861 186 D CB -0.073 40.741 40.800 0.023 0.000 0.985 186 D HN 0.258 nan 8.370 nan 0.000 0.493 187 L N 1.450 122.641 121.223 -0.054 0.000 2.013 187 L HA -0.176 4.172 4.340 0.014 0.000 0.212 187 L C 2.164 179.003 176.870 -0.051 0.000 1.073 187 L CA 1.416 56.211 54.840 -0.075 0.000 0.753 187 L CB -0.893 41.121 42.059 -0.075 0.000 0.890 187 L HN 0.012 nan 8.230 nan 0.000 0.432 188 L N -0.241 120.962 121.223 -0.033 0.000 2.012 188 L HA -0.229 4.120 4.340 0.014 0.000 0.210 188 L C 2.410 179.265 176.870 -0.025 0.000 1.073 188 L CA 1.940 56.766 54.840 -0.024 0.000 0.748 188 L CB -0.896 41.153 42.059 -0.017 0.000 0.891 188 L HN 0.424 nan 8.230 nan 0.000 0.431 189 E N -1.218 118.967 120.200 -0.026 0.000 2.160 189 E HA -0.240 4.119 4.350 0.014 0.000 0.195 189 E C 2.055 178.637 176.600 -0.031 0.000 0.991 189 E CA 1.682 58.067 56.400 -0.025 0.000 0.810 189 E CB -0.168 29.518 29.700 -0.023 0.000 0.742 189 E HN 0.751 nan 8.360 nan 0.000 0.466 190 T N -0.606 113.924 114.554 -0.040 0.000 2.942 190 T HA -0.080 4.278 4.350 0.014 0.000 0.265 190 T C 1.824 176.499 174.700 -0.041 0.000 1.062 190 T CA 0.303 62.375 62.100 -0.046 0.000 1.139 190 T CB -0.072 68.757 68.868 -0.066 0.000 0.883 190 T HN -0.052 nan 8.240 nan 0.000 0.468 191 L N 1.102 122.302 121.223 -0.039 0.000 2.013 191 L HA 0.042 4.390 4.340 0.014 0.000 0.212 191 L C 2.615 179.472 176.870 -0.021 0.000 1.073 191 L CA 1.574 56.396 54.840 -0.030 0.000 0.753 191 L CB -1.179 40.866 42.059 -0.024 0.000 0.890 191 L HN 0.359 nan 8.230 nan 0.000 0.432 192 L N -1.479 119.733 121.223 -0.019 0.000 2.093 192 L HA -0.152 4.197 4.340 0.014 0.000 0.208 192 L C 2.602 179.462 176.870 -0.016 0.000 1.085 192 L CA 1.085 55.917 54.840 -0.014 0.000 0.755 192 L CB -0.770 41.281 42.059 -0.013 0.000 0.904 192 L HN 0.250 nan 8.230 nan 0.000 0.435 193 A N 0.261 123.068 122.820 -0.021 0.000 1.972 193 A HA -0.173 4.156 4.320 0.014 0.000 0.219 193 A C 2.230 179.802 177.584 -0.020 0.000 1.169 193 A CA 1.503 53.528 52.037 -0.021 0.000 0.635 193 A CB -0.633 18.352 19.000 -0.026 0.000 0.810 193 A HN 0.364 nan 8.150 nan 0.000 0.446 194 I N -0.622 119.934 120.570 -0.022 0.000 2.163 194 I HA -0.251 3.928 4.170 0.014 0.000 0.240 194 I C 2.444 178.552 176.117 -0.014 0.000 1.081 194 I CA 1.500 62.788 61.300 -0.020 0.000 1.353 194 I CB -0.632 37.354 38.000 -0.024 0.000 1.054 194 I HN 0.405 nan 8.210 nan 0.000 0.407 195 E N 0.634 120.827 120.200 -0.011 0.000 2.136 195 E HA -0.285 4.073 4.350 0.014 0.000 0.208 195 E C 2.304 178.900 176.600 -0.007 0.000 1.035 195 E CA 2.041 58.438 56.400 -0.006 0.000 0.838 195 E CB -0.219 29.480 29.700 -0.002 0.000 0.748 195 E HN 0.383 nan 8.360 nan 0.000 0.459 196 S N 0.817 116.511 115.700 -0.009 0.000 2.354 196 S HA -0.186 4.293 4.470 0.014 0.000 0.219 196 S C 1.637 176.231 174.600 -0.011 0.000 1.035 196 S CA 1.601 59.794 58.200 -0.010 0.000 1.037 196 S CB -0.310 62.883 63.200 -0.012 0.000 0.956 196 S HN 0.414 nan 8.310 nan 0.000 0.428 197 E N 0.823 121.015 120.200 -0.013 0.000 2.526 197 E HA 0.002 4.361 4.350 0.014 0.000 0.198 197 E C 0.743 177.336 176.600 -0.012 0.000 1.091 197 E CA 0.396 56.788 56.400 -0.013 0.000 0.880 197 E CB -0.261 29.430 29.700 -0.015 0.000 0.873 197 E HN 0.451 nan 8.360 nan 0.000 0.527 198 L N 0.429 121.645 121.223 -0.011 0.000 2.959 198 L HA 0.306 4.654 4.340 0.014 0.000 0.259 198 L C 0.490 177.355 176.870 -0.009 0.000 1.185 198 L CA 0.015 54.849 54.840 -0.010 0.000 0.998 198 L CB 0.787 42.841 42.059 -0.009 0.000 1.337 198 L HN 0.262 nan 8.230 nan 0.000 0.555 199 G N 1.216 110.010 108.800 -0.009 0.000 3.129 199 G HA2 -0.173 3.796 3.960 0.014 0.000 0.385 199 G HA3 -0.173 3.796 3.960 0.014 0.000 0.385 199 G C -0.279 174.616 174.900 -0.007 0.000 1.046 199 G CA -0.237 44.857 45.100 -0.009 0.000 0.933 199 G HN 0.267 nan 8.290 nan 0.000 0.424 200 R N 0.463 120.960 120.500 -0.006 0.000 2.796 200 R HA 0.922 5.271 4.340 0.014 0.000 0.096 200 R C 0.550 176.848 176.300 -0.003 0.000 0.835 200 R CA 0.209 56.308 56.100 -0.002 0.000 0.658 200 R CB 0.367 30.669 30.300 0.002 0.000 0.559 200 R HN 1.762 nan 8.270 nan 0.000 0.345 208 P HA 0.495 nan 4.420 nan 0.000 0.271 208 P C -0.107 177.136 177.300 -0.095 0.000 1.216 208 P CA -0.220 62.787 63.100 -0.155 0.000 0.776 208 P CB 1.472 33.089 31.700 -0.138 0.000 0.881 209 R N 1.670 122.113 120.500 -0.096 0.000 2.207 209 R HA 0.596 4.944 4.340 0.014 0.000 0.180 209 R C 0.976 177.263 176.300 -0.021 0.000 1.445 209 R CA -0.172 55.913 56.100 -0.025 0.000 1.217 209 R CB -0.327 29.995 30.300 0.038 0.000 1.135 209 R HN 0.352 nan 8.270 nan 0.000 0.481 210 L N -2.083 119.136 121.223 -0.007 0.000 1.737 210 L HA -0.042 4.307 4.340 0.014 0.000 0.436 210 L C -1.392 175.493 176.870 0.026 0.000 1.057 210 L CA 0.208 55.048 54.840 -0.000 0.000 2.761 210 L CB -0.522 41.535 42.059 -0.004 0.000 1.214 210 L HN 0.189 nan 8.230 nan 0.000 0.680 211 I N -1.875 118.715 120.570 0.034 0.000 3.074 211 I HA 0.760 4.938 4.170 0.014 0.000 0.310 211 I C -1.272 174.877 176.117 0.053 0.000 1.153 211 I CA -0.837 60.491 61.300 0.045 0.000 0.993 211 I CB 1.405 39.418 38.000 0.021 0.000 1.237 211 I HN 0.007 nan 8.210 nan 0.000 0.443 212 D N 3.196 123.623 120.400 0.045 0.000 2.602 212 D HA 0.503 5.152 4.640 0.014 0.000 0.245 212 D C -1.107 175.191 176.300 -0.003 0.000 1.325 212 D CA -0.062 53.954 54.000 0.025 0.000 0.952 212 D CB 1.942 42.755 40.800 0.021 0.000 1.317 212 D HN 0.487 nan 8.370 nan 0.000 0.577 213 L N 2.322 123.544 121.223 -0.003 0.000 2.264 213 L HA 0.422 4.770 4.340 0.014 0.000 0.289 213 L C -0.063 176.800 176.870 -0.011 0.000 1.044 213 L CA -0.675 54.157 54.840 -0.014 0.000 0.807 213 L CB 1.166 43.217 42.059 -0.013 0.000 1.192 213 L HN 0.077 nan 8.230 nan 0.000 0.425 214 D N 4.056 124.436 120.400 -0.033 0.000 2.278 214 D HA 0.328 4.976 4.640 0.014 0.000 0.245 214 D C -0.156 176.133 176.300 -0.017 0.000 1.052 214 D CA -0.389 53.600 54.000 -0.019 0.000 0.834 214 D CB 2.896 43.630 40.800 -0.108 0.000 1.194 214 D HN 0.337 nan 8.370 nan 0.000 0.481 215 L N 3.171 124.410 121.223 0.026 0.000 2.500 215 L HA 0.078 4.426 4.340 0.014 0.000 0.272 215 L C 1.311 178.179 176.870 -0.003 0.000 1.149 215 L CA -0.071 54.779 54.840 0.016 0.000 0.897 215 L CB 0.623 42.697 42.059 0.025 0.000 1.178 215 L HN 0.332 nan 8.230 nan 0.000 0.473 216 L N 5.024 126.213 121.223 -0.057 0.000 2.185 216 L HA 0.174 4.522 4.340 0.014 0.000 0.198 216 L C -0.144 176.441 176.870 -0.475 0.000 1.079 216 L CA 0.814 55.486 54.840 -0.280 0.000 0.780 216 L CB 0.109 41.993 42.059 -0.292 0.000 0.955 216 L HN 0.387 nan 8.230 nan 0.000 0.462 217 F N -1.689 118.340 119.950 0.132 0.000 2.626 217 F HA 0.502 5.036 4.527 0.012 0.000 0.311 217 F C -0.576 175.277 175.800 0.088 0.000 1.088 217 F CA -0.978 57.105 58.000 0.138 0.000 0.949 217 F CB 2.205 41.345 39.000 0.233 0.000 1.322 217 F HN -0.473 nan 8.300 nan 0.000 0.461 218 V N 2.244 122.327 119.914 0.282 0.000 2.445 218 V HA 0.496 4.625 4.120 0.014 0.000 0.283 218 V C -0.162 176.023 176.094 0.152 0.000 1.014 218 V CA -0.123 62.254 62.300 0.128 0.000 0.852 218 V CB 0.345 32.202 31.823 0.056 0.000 1.021 218 V HN 0.958 nan 8.190 nan 0.000 0.435 219 E N 2.699 122.991 120.200 0.154 0.000 3.431 219 E HA -0.303 4.056 4.350 0.014 0.000 0.294 219 E C 0.302 177.076 176.600 0.291 0.000 1.487 219 E CA 1.463 57.995 56.400 0.219 0.000 2.027 219 E CB -0.690 29.082 29.700 0.121 0.000 1.966 219 E HN 0.829 nan 8.360 nan 0.000 0.482 220 D N 0.806 121.306 120.400 0.167 0.000 2.264 220 D HA -0.063 4.586 4.640 0.014 0.000 0.208 220 D C 0.403 176.762 176.300 0.100 0.000 0.966 220 D CA 1.053 55.103 54.000 0.084 0.000 0.864 220 D CB 0.064 40.896 40.800 0.053 0.000 0.933 220 D HN 0.183 nan 8.370 nan 0.000 0.499 221 Q N 0.065 119.938 119.800 0.122 0.000 2.474 221 Q HA 0.230 4.578 4.340 0.014 0.000 0.256 221 Q C 0.308 176.372 176.000 0.105 0.000 1.048 221 Q CA 0.380 56.242 55.803 0.098 0.000 0.922 221 Q CB 1.566 30.358 28.738 0.089 0.000 1.288 221 Q HN 0.255 nan 8.270 nan 0.000 0.484 222 I N 1.169 121.791 120.570 0.087 0.000 2.548 222 I HA 0.335 4.513 4.170 0.014 0.000 0.287 222 I C -1.630 174.540 176.117 0.089 0.000 1.103 222 I CA -0.588 60.767 61.300 0.092 0.000 1.049 222 I CB 0.788 38.840 38.000 0.087 0.000 1.232 222 I HN 0.535 nan 8.210 nan 0.000 0.429 223 L N 6.434 127.713 121.223 0.093 0.000 2.397 223 L HA 0.507 4.856 4.340 0.014 0.000 0.266 223 L C -1.354 175.619 176.870 0.172 0.000 1.040 223 L CA -0.955 53.941 54.840 0.094 0.000 0.800 223 L CB 1.693 43.782 42.059 0.050 0.000 1.324 223 L HN 0.669 nan 8.230 nan 0.000 0.469 224 Y N 0.897 121.198 120.300 0.003 0.000 2.412 224 Y HA 0.222 4.779 4.550 0.012 0.000 0.339 224 Y C -0.365 175.531 175.900 -0.006 0.000 1.151 224 Y CA -0.654 57.441 58.100 -0.008 0.000 1.355 224 Y CB 0.911 39.365 38.460 -0.009 0.000 1.120 224 Y HN 0.643 nan 8.280 nan 0.000 0.529 225 T N -0.811 113.610 114.554 -0.221 0.000 2.910 225 T HA 0.331 4.690 4.350 0.014 0.000 0.287 225 T C 0.570 175.098 174.700 -0.287 0.000 1.050 225 T CA -0.547 61.442 62.100 -0.184 0.000 1.011 225 T CB 1.659 70.476 68.868 -0.085 0.000 1.195 225 T HN 0.281 nan 8.240 nan 0.000 0.540 226 D N 0.388 120.686 120.400 -0.171 0.000 2.117 226 D HA -0.073 4.575 4.640 0.014 0.000 0.197 226 D C 1.278 177.494 176.300 -0.139 0.000 0.987 226 D CA 1.341 55.251 54.000 -0.151 0.000 0.829 226 D CB -0.054 40.699 40.800 -0.079 0.000 0.961 226 D HN 0.574 nan 8.370 nan 0.000 0.460 227 D N -0.454 119.884 120.400 -0.104 0.000 2.305 227 D HA 0.078 4.726 4.640 0.014 0.000 0.206 227 D C 0.588 176.832 176.300 -0.094 0.000 0.974 227 D CA 0.102 54.053 54.000 -0.082 0.000 0.871 227 D CB 0.749 41.518 40.800 -0.051 0.000 0.947 227 D HN 0.153 nan 8.370 nan 0.000 0.516 228 L N 0.018 121.170 121.223 -0.118 0.000 2.466 228 L HA 0.470 4.818 4.340 0.014 0.000 0.258 228 L C -1.953 174.837 176.870 -0.134 0.000 0.973 228 L CA -0.702 54.078 54.840 -0.099 0.000 0.826 228 L CB 2.362 44.391 42.059 -0.051 0.000 1.372 228 L HN -0.237 nan 8.230 nan 0.000 0.409 229 I N 4.949 125.445 120.570 -0.124 0.000 2.466 229 I HA 0.509 4.687 4.170 0.014 0.000 0.289 229 I C -1.098 174.997 176.117 -0.036 0.000 1.026 229 I CA -0.515 60.731 61.300 -0.090 0.000 1.078 229 I CB 1.935 39.859 38.000 -0.126 0.000 1.249 229 I HN 0.469 nan 8.210 nan 0.000 0.429 230 L N 7.431 128.669 121.223 0.024 0.000 2.386 230 L HA 0.582 4.931 4.340 0.014 0.000 0.271 230 L C -2.453 174.465 176.870 0.082 0.000 0.993 230 L CA -1.799 53.072 54.840 0.051 0.000 0.819 230 L CB 2.338 44.444 42.059 0.078 0.000 1.294 230 L HN 0.260 nan 8.230 nan 0.000 0.414 231 P HA 0.028 nan 4.420 nan 0.000 0.274 231 P C -0.822 176.467 177.300 -0.018 0.000 1.256 231 P CA -0.330 62.766 63.100 -0.007 0.000 0.795 231 P CB 0.321 31.969 31.700 -0.087 0.000 1.038 232 H N 3.188 122.140 119.070 -0.197 0.000 2.964 232 H HA 0.019 4.583 4.556 0.013 0.000 0.328 232 H C -1.312 173.962 175.328 -0.090 0.000 1.030 232 H CA -1.091 54.885 56.048 -0.121 0.000 1.445 232 H CB 0.453 30.133 29.762 -0.137 0.000 1.449 232 H HN 0.236 nan 8.280 nan 0.000 0.581 233 P HA -0.125 nan 4.420 nan 0.000 0.228 233 P C 0.365 177.521 177.300 -0.239 0.000 1.151 233 P CA 1.265 64.203 63.100 -0.269 0.000 0.770 233 P CB -0.045 31.337 31.700 -0.530 0.000 0.786 234 Y N -1.363 119.112 120.300 0.292 0.000 2.444 234 Y HA 0.213 4.774 4.550 0.017 0.000 0.249 234 Y C 2.438 178.419 175.900 0.134 0.000 1.134 234 Y CA -0.492 57.728 58.100 0.200 0.000 1.261 234 Y CB -0.206 38.385 38.460 0.217 0.000 1.143 234 Y HN -0.255 nan 8.280 nan 0.000 0.523 235 I N 0.388 121.109 120.570 0.252 0.000 2.113 235 I HA -0.427 3.751 4.170 0.014 0.000 0.242 235 I C 2.428 178.635 176.117 0.149 0.000 1.057 235 I CA 1.727 63.112 61.300 0.142 0.000 1.314 235 I CB -0.555 37.516 38.000 0.120 0.000 1.022 235 I HN 0.218 nan 8.210 nan 0.000 0.408 236 A N -0.448 122.454 122.820 0.137 0.000 2.248 236 A HA -0.126 4.203 4.320 0.014 0.000 0.210 236 A C 1.869 179.499 177.584 0.076 0.000 1.174 236 A CA 1.333 53.410 52.037 0.066 0.000 0.750 236 A CB -0.501 18.480 19.000 -0.032 0.000 0.780 236 A HN 0.579 nan 8.150 nan 0.000 0.478 237 E N -1.270 119.001 120.200 0.118 0.000 2.641 237 E HA 0.109 4.467 4.350 0.014 0.000 0.224 237 E C -0.264 176.389 176.600 0.087 0.000 0.951 237 E CA -0.190 56.274 56.400 0.107 0.000 1.102 237 E CB 0.639 30.444 29.700 0.175 0.000 1.091 237 E HN 0.418 nan 8.360 nan 0.000 0.507 238 R N 1.409 121.965 120.500 0.093 0.000 2.275 238 R HA 0.302 4.651 4.340 0.014 0.000 0.326 238 R C 0.900 177.241 176.300 0.069 0.000 0.973 238 R CA -0.188 55.960 56.100 0.080 0.000 0.854 238 R CB 1.328 31.670 30.300 0.070 0.000 1.156 238 R HN 0.056 nan 8.270 nan 0.000 0.487 239 L N 2.036 123.265 121.223 0.011 0.000 1.990 239 L HA -0.232 4.116 4.340 0.014 0.000 0.213 239 L C 1.444 178.255 176.870 -0.098 0.000 1.072 239 L CA 1.824 56.612 54.840 -0.087 0.000 0.755 239 L CB -0.152 41.738 42.059 -0.282 0.000 0.889 239 L HN 0.626 nan 8.230 nan 0.000 0.432 240 F N -1.045 118.921 119.950 0.028 0.000 2.115 240 F HA -0.330 4.205 4.527 0.013 0.000 0.300 240 F C 2.281 178.062 175.800 -0.032 0.000 1.092 240 F CA 1.642 59.639 58.000 -0.006 0.000 1.245 240 F CB -0.861 38.111 39.000 -0.048 0.000 0.995 240 F HN -0.076 nan 8.300 nan 0.000 0.481 241 V N 0.151 120.141 119.914 0.127 0.000 2.255 241 V HA -0.267 3.862 4.120 0.014 0.000 0.243 241 V C 2.331 178.426 176.094 0.002 0.000 1.038 241 V CA 1.591 63.911 62.300 0.033 0.000 1.008 241 V CB -0.815 31.002 31.823 -0.011 0.000 0.645 241 V HN 0.302 nan 8.190 nan 0.000 0.449 242 L N -0.257 120.987 121.223 0.035 0.000 2.081 242 L HA -0.200 4.148 4.340 0.014 0.000 0.212 242 L C 2.783 179.548 176.870 -0.175 0.000 1.080 242 L CA 1.466 56.322 54.840 0.026 0.000 0.754 242 L CB -0.681 41.501 42.059 0.206 0.000 0.893 242 L HN 0.385 nan 8.230 nan 0.000 0.433 243 E N 0.582 120.705 120.200 -0.129 0.000 2.021 243 E HA -0.218 4.140 4.350 0.014 0.000 0.200 243 E C 2.280 178.715 176.600 -0.274 0.000 1.015 243 E CA 2.113 58.338 56.400 -0.291 0.000 0.824 243 E CB -0.124 29.545 29.700 -0.052 0.000 0.762 243 E HN 0.541 nan 8.360 nan 0.000 0.454 244 S N 0.114 115.742 115.700 -0.119 0.000 2.489 244 S HA -0.061 4.417 4.470 0.014 0.000 0.228 244 S C 1.911 176.441 174.600 -0.117 0.000 0.995 244 S CA 0.377 58.523 58.200 -0.089 0.000 0.934 244 S CB 0.035 63.223 63.200 -0.021 0.000 0.771 244 S HN 0.127 nan 8.310 nan 0.000 0.522 245 L N 1.903 123.037 121.223 -0.148 0.000 2.162 245 L HA 0.129 4.478 4.340 0.014 0.000 0.205 245 L C 2.577 179.321 176.870 -0.210 0.000 1.086 245 L CA 1.427 56.160 54.840 -0.178 0.000 0.778 245 L CB -0.749 41.215 42.059 -0.159 0.000 0.928 245 L HN 0.294 nan 8.230 nan 0.000 0.446 246 Q N 0.242 119.886 119.800 -0.259 0.000 2.291 246 Q HA -0.273 4.075 4.340 0.014 0.000 0.206 246 Q C 1.782 177.639 176.000 -0.238 0.000 0.976 246 Q CA 1.973 57.610 55.803 -0.277 0.000 0.875 246 Q CB -0.229 28.235 28.738 -0.457 0.000 0.927 246 Q HN 0.790 nan 8.270 nan 0.000 0.450 247 E N 0.716 120.785 120.200 -0.218 0.000 2.046 247 E HA -0.120 4.238 4.350 0.014 0.000 0.190 247 E C 2.117 178.661 176.600 -0.092 0.000 0.982 247 E CA 1.335 57.645 56.400 -0.149 0.000 0.800 247 E CB -0.149 29.477 29.700 -0.124 0.000 0.756 247 E HN 0.623 nan 8.360 nan 0.000 0.449 248 I N -2.922 117.606 120.570 -0.070 0.000 3.860 248 I HA 0.366 4.544 4.170 0.014 0.000 0.319 248 I C 0.650 176.767 176.117 0.000 0.000 1.279 248 I CA 0.181 61.472 61.300 -0.015 0.000 1.220 248 I CB 0.807 38.829 38.000 0.037 0.000 1.027 248 I HN 0.015 nan 8.210 nan 0.000 0.428 249 A N 2.571 125.355 122.820 -0.061 0.000 3.422 249 A HA 0.481 4.809 4.320 0.014 0.000 0.271 249 A C -2.170 175.375 177.584 -0.065 0.000 1.104 249 A CA -0.587 51.439 52.037 -0.019 0.000 0.899 249 A CB -0.045 18.961 19.000 0.011 0.000 1.309 249 A HN 0.088 nan 8.150 nan 0.000 0.580 250 P HA -0.077 nan 4.420 nan 0.000 0.229 250 P C 0.647 177.835 177.300 -0.186 0.000 1.160 250 P CA 1.288 64.243 63.100 -0.241 0.000 0.777 250 P CB -0.050 31.409 31.700 -0.403 0.000 0.814 251 H N -2.609 116.500 119.070 0.066 0.000 2.648 251 H HA 0.191 4.755 4.556 0.013 0.000 0.265 251 H C 0.563 175.932 175.328 0.068 0.000 0.961 251 H CA -0.682 55.401 56.048 0.057 0.000 1.185 251 H CB -0.127 29.666 29.762 0.052 0.000 1.449 251 H HN 0.036 nan 8.280 nan 0.000 0.523 252 F N 2.451 122.430 119.950 0.049 0.000 2.607 252 F HA 0.033 4.572 4.527 0.019 0.000 0.374 252 F C -0.075 175.680 175.800 -0.075 0.000 1.104 252 F CA 0.004 57.989 58.000 -0.026 0.000 1.296 252 F CB 0.342 39.283 39.000 -0.097 0.000 1.085 252 F HN -0.057 nan 8.300 nan 0.000 0.584 253 I N 6.336 126.312 120.570 -0.989 0.000 2.331 253 I HA 0.072 4.251 4.170 0.014 0.000 0.292 253 I C -0.265 175.430 176.117 -0.703 0.000 0.998 253 I CA -0.722 60.216 61.300 -0.604 0.000 1.267 253 I CB 1.046 38.834 38.000 -0.354 0.000 1.386 253 I HN 0.604 nan 8.210 nan 0.000 0.476 254 H N 8.628 127.496 119.070 -0.337 0.000 2.975 254 H HA 0.098 4.661 4.556 0.012 0.000 0.303 254 H C -1.804 173.466 175.328 -0.096 0.000 1.023 254 H CA -0.895 55.075 56.048 -0.130 0.000 1.473 254 H CB 1.114 30.933 29.762 0.095 0.000 1.498 254 H HN 0.302 nan 8.280 nan 0.000 0.549 255 P HA -0.110 nan 4.420 nan 0.000 0.222 255 P C 0.682 178.040 177.300 0.097 0.000 1.147 255 P CA 1.216 64.292 63.100 -0.039 0.000 0.790 255 P CB 0.350 32.046 31.700 -0.006 0.000 0.780 256 I N -2.088 118.668 120.570 0.309 0.000 3.039 256 I HA 0.002 4.180 4.170 0.014 0.000 0.270 256 I C 1.805 178.050 176.117 0.213 0.000 1.150 256 I CA 0.516 61.986 61.300 0.283 0.000 1.448 256 I CB -0.004 38.180 38.000 0.307 0.000 1.197 256 I HN -0.219 nan 8.210 nan 0.000 0.450 257 L N 0.215 121.581 121.223 0.239 0.000 2.558 257 L HA 0.048 4.396 4.340 0.014 0.000 0.225 257 L C 0.469 177.357 176.870 0.030 0.000 1.128 257 L CA 0.097 54.943 54.840 0.009 0.000 0.868 257 L CB -0.141 41.790 42.059 -0.212 0.000 1.006 257 L HN 0.138 nan 8.230 nan 0.000 0.454 258 K N 1.385 121.829 120.400 0.073 0.000 3.096 258 K HA -0.176 4.152 4.320 0.014 0.000 0.266 258 K C -0.476 176.126 176.600 0.003 0.000 1.043 258 K CA 0.673 56.973 56.287 0.021 0.000 0.758 258 K CB -1.228 31.279 32.500 0.011 0.000 1.260 258 K HN 0.441 nan 8.250 nan 0.000 0.481 259 Q N -0.744 119.065 119.800 0.016 0.000 2.456 259 Q HA 0.477 4.825 4.340 0.014 0.000 0.283 259 Q C -2.578 173.431 176.000 0.015 0.000 1.084 259 Q CA -2.379 53.429 55.803 0.008 0.000 0.801 259 Q CB 2.511 31.254 28.738 0.008 0.000 1.434 259 Q HN -0.086 nan 8.270 nan 0.000 0.419 260 P HA 0.058 nan 4.420 nan 0.000 0.272 260 P C 0.508 177.854 177.300 0.078 0.000 1.223 260 P CA -0.263 62.867 63.100 0.050 0.000 0.784 260 P CB 0.700 32.458 31.700 0.097 0.000 0.923 261 I N 1.702 122.326 120.570 0.091 0.000 2.127 261 I HA -0.217 3.961 4.170 0.014 0.000 0.241 261 I C 2.548 178.719 176.117 0.089 0.000 1.075 261 I CA 1.616 62.975 61.300 0.099 0.000 1.334 261 I CB -1.288 36.743 38.000 0.053 0.000 1.040 261 I HN 0.583 nan 8.210 nan 0.000 0.405 262 R N 1.045 121.573 120.500 0.047 0.000 2.190 262 R HA -0.293 4.056 4.340 0.014 0.000 0.255 262 R C 1.968 178.349 176.300 0.135 0.000 1.143 262 R CA 2.593 58.735 56.100 0.070 0.000 0.965 262 R CB -0.199 30.124 30.300 0.039 0.000 0.889 262 R HN 0.388 nan 8.270 nan 0.000 0.448 263 N N 0.027 118.787 118.700 0.099 0.000 2.197 263 N HA -0.020 4.728 4.740 0.014 0.000 0.184 263 N C 1.861 177.411 175.510 0.066 0.000 1.030 263 N CA 1.320 54.414 53.050 0.074 0.000 0.851 263 N CB -0.330 38.187 38.487 0.050 0.000 1.003 263 N HN 0.181 nan 8.380 nan 0.000 0.430 264 L N -0.048 121.218 121.223 0.071 0.000 2.064 264 L HA -0.279 4.069 4.340 0.014 0.000 0.216 264 L C 2.193 179.121 176.870 0.096 0.000 1.077 264 L CA 1.536 56.415 54.840 0.065 0.000 0.766 264 L CB -0.674 41.429 42.059 0.073 0.000 0.890 264 L HN 0.215 nan 8.230 nan 0.000 0.435 265 Y N 1.283 121.577 120.300 -0.010 0.000 2.193 265 Y HA -0.233 4.325 4.550 0.013 0.000 0.285 265 Y C 1.013 176.892 175.900 -0.034 0.000 1.166 265 Y CA 1.080 59.163 58.100 -0.029 0.000 1.181 265 Y CB -0.380 38.060 38.460 -0.033 0.000 0.976 265 Y HN 0.236 nan 8.280 nan 0.000 0.520 266 D N 1.284 121.632 120.400 -0.086 0.000 2.545 266 D HA 0.408 5.056 4.640 0.014 0.000 0.227 266 D C -0.329 175.890 176.300 -0.135 0.000 1.150 266 D CA 0.837 54.732 54.000 -0.174 0.000 1.046 266 D CB -0.350 40.406 40.800 -0.073 0.000 1.098 266 D HN 0.313 nan 8.370 nan 0.000 0.502 267 A N 0.503 123.214 122.820 -0.183 0.000 1.959 267 A HA 0.511 4.839 4.320 0.014 0.000 0.239 267 A C -0.451 177.043 177.584 -0.150 0.000 1.707 267 A CA -0.090 51.873 52.037 -0.123 0.000 1.784 267 A CB -0.774 18.185 19.000 -0.068 0.000 0.844 267 A HN 0.701 nan 8.150 nan 0.000 0.888 268 L N 0.000 121.103 121.223 -0.200 0.000 2.949 268 L HA 0.000 4.348 4.340 0.014 0.000 0.249 268 L CA 0.000 nan 54.840 nan 0.000 0.813 268 L CB 0.000 nan 42.059 nan 0.000 0.961 268 L HN 0.000 nan 8.230 nan 0.000 0.502