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 3pkj_1_C DATA FIRST_RESID 12 DATA SEQUENCE DKGKCGLPEI FDPPEELERK VWELARLVWQ SSSVVFHTGA GISTASGIPD DATA SEQUENCE FRGPHGVWTM EERGLAPKFD TTFESARPTQ THMALVQLER VGLLRFLVSQ DATA SEQUENCE NVDGLHVRSG FPRDKLAELH GNMFVEECAK CKTQYVRDTV VGTMGLKATG DATA SEQUENCE RLCTVAXXXX XXXCRGELRD TILDWEDSLP DRDLALADEA SRNADLSITL DATA SEQUENCE GTSLQIRPSG NLPLATKRRG GRLVIVNLQP TKHDRHADLR IHGYVDEVMT DATA SEQUENCE RLMEHLGLEI PAWDGPRVLE RALPPLPRPP TPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 12 D HA 0.000 nan 4.640 nan 0.000 0.175 12 D C 0.000 176.006 176.300 -0.491 0.000 2.045 12 D CA 0.000 53.792 54.000 -0.347 0.000 0.868 12 D CB 0.000 40.654 40.800 -0.244 0.000 0.688 13 K N 2.056 122.215 120.400 -0.403 0.000 2.393 13 K HA 0.392 4.712 4.320 -0.000 0.000 0.193 13 K C 1.146 177.643 176.600 -0.171 0.000 1.026 13 K CA 0.635 56.656 56.287 -0.443 0.000 1.064 13 K CB 0.341 32.639 32.500 -0.337 0.000 0.833 13 K HN 0.741 nan 8.250 nan 0.000 0.521 14 G N 1.163 109.892 108.800 -0.119 0.000 2.681 14 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.220 14 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.220 14 G C -0.400 174.505 174.900 0.008 0.000 1.353 14 G CA -0.180 44.902 45.100 -0.031 0.000 0.872 14 G HN 0.365 nan 8.290 nan 0.000 0.557 15 K N -1.196 119.221 120.400 0.029 0.000 2.310 15 K HA 0.564 4.884 4.320 -0.000 0.000 0.290 15 K C 0.324 176.971 176.600 0.078 0.000 1.077 15 K CA 0.419 56.728 56.287 0.038 0.000 0.922 15 K CB -0.042 32.471 32.500 0.022 0.000 1.057 15 K HN 1.412 nan 8.250 nan 0.000 0.479 16 C N 0.895 120.249 119.300 0.090 0.000 2.391 16 C HA 0.848 5.307 4.460 -0.000 0.000 0.339 16 C C 1.697 176.744 174.990 0.095 0.000 1.205 16 C CA 0.171 59.267 59.018 0.130 0.000 1.937 16 C CB 0.975 28.823 27.740 0.179 0.000 2.341 16 C HN 1.516 nan 8.230 nan 0.000 0.516 17 G N 2.118 110.976 108.800 0.098 0.000 2.273 17 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.280 17 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.280 17 G C -0.120 174.812 174.900 0.053 0.000 1.047 17 G CA -0.067 45.080 45.100 0.078 0.000 0.869 17 G HN 0.725 nan 8.290 nan 0.000 0.502 18 L N 0.333 121.581 121.223 0.041 0.000 2.461 18 L HA 0.297 4.637 4.340 -0.000 0.000 0.272 18 L C -1.298 175.574 176.870 0.005 0.000 1.197 18 L CA -1.680 53.172 54.840 0.020 0.000 0.836 18 L CB 0.386 42.453 42.059 0.013 0.000 1.105 18 L HN -0.003 nan 8.230 nan 0.000 0.477 19 P HA 0.062 nan 4.420 nan 0.000 0.268 19 P C -1.002 176.260 177.300 -0.064 0.000 1.205 19 P CA -0.167 62.925 63.100 -0.015 0.000 0.771 19 P CB 0.425 32.120 31.700 -0.010 0.000 0.858 20 E N 1.845 121.989 120.200 -0.093 0.000 2.331 20 E HA 0.314 4.664 4.350 -0.000 0.000 0.272 20 E C -0.188 176.188 176.600 -0.373 0.000 1.036 20 E CA -0.409 55.825 56.400 -0.276 0.000 0.864 20 E CB 0.614 30.089 29.700 -0.375 0.000 1.035 20 E HN 0.363 nan 8.360 nan 0.000 0.408 21 I N 2.726 122.998 120.570 -0.498 0.000 2.441 21 I HA 0.338 4.507 4.170 -0.000 0.000 0.295 21 I C -0.733 175.048 176.117 -0.560 0.000 0.994 21 I CA -0.613 60.418 61.300 -0.449 0.000 1.144 21 I CB 0.826 38.443 38.000 -0.638 0.000 1.314 21 I HN 0.333 nan 8.210 nan 0.000 0.445 22 F N 2.940 122.845 119.950 -0.076 0.000 2.518 22 F HA 0.367 4.894 4.527 -0.000 0.000 0.323 22 F C -0.054 175.745 175.800 -0.001 0.000 1.129 22 F CA -0.929 57.052 58.000 -0.032 0.000 0.920 22 F CB 1.309 40.287 39.000 -0.037 0.000 1.160 22 F HN 0.343 nan 8.300 nan 0.000 0.440 23 D N 5.018 125.534 120.400 0.193 0.000 2.308 23 D HA 0.204 4.843 4.640 -0.000 0.000 0.251 23 D C -2.089 174.292 176.300 0.136 0.000 1.127 23 D CA -0.976 53.109 54.000 0.142 0.000 0.876 23 D CB 1.055 41.934 40.800 0.132 0.000 1.176 23 D HN 0.170 nan 8.370 nan 0.000 0.446 24 P HA 0.113 nan 4.420 nan 0.000 0.272 24 P C -2.070 175.282 177.300 0.087 0.000 1.240 24 P CA -1.118 62.033 63.100 0.084 0.000 0.791 24 P CB 0.217 31.955 31.700 0.064 0.000 0.978 25 P HA -0.200 nan 4.420 nan 0.000 0.216 25 P C 1.667 179.023 177.300 0.093 0.000 1.150 25 P CA 1.308 64.457 63.100 0.083 0.000 0.843 25 P CB -0.056 31.685 31.700 0.068 0.000 0.787 26 E N -0.349 119.901 120.200 0.083 0.000 2.047 26 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 26 E C 2.006 178.665 176.600 0.099 0.000 0.987 26 E CA 1.150 57.602 56.400 0.088 0.000 0.799 26 E CB -0.883 28.857 29.700 0.067 0.000 0.752 26 E HN 0.293 nan 8.360 nan 0.000 0.449 27 E N 0.124 120.378 120.200 0.090 0.000 2.106 27 E HA -0.090 4.259 4.350 -0.000 0.000 0.192 27 E C 2.225 178.891 176.600 0.109 0.000 0.984 27 E CA 0.911 57.366 56.400 0.092 0.000 0.806 27 E CB -0.569 29.179 29.700 0.081 0.000 0.750 27 E HN 0.337 nan 8.360 nan 0.000 0.458 28 L N 1.389 122.678 121.223 0.111 0.000 2.017 28 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 28 L C 2.380 179.328 176.870 0.130 0.000 1.073 28 L CA 1.864 56.771 54.840 0.112 0.000 0.745 28 L CB -0.301 41.822 42.059 0.107 0.000 0.894 28 L HN -0.014 nan 8.230 nan 0.000 0.432 29 E N -0.381 119.914 120.200 0.159 0.000 2.077 29 E HA -0.283 4.067 4.350 -0.000 0.000 0.193 29 E C 2.318 179.113 176.600 0.326 0.000 0.989 29 E CA 1.281 57.820 56.400 0.232 0.000 0.800 29 E CB -0.192 29.669 29.700 0.269 0.000 0.746 29 E HN 0.348 nan 8.360 nan 0.000 0.452 30 R N 0.859 121.518 120.500 0.265 0.000 2.096 30 R HA -0.069 4.271 4.340 -0.000 0.000 0.235 30 R C 1.899 178.336 176.300 0.229 0.000 1.127 30 R CA 1.931 58.182 56.100 0.252 0.000 0.968 30 R CB -0.172 30.216 30.300 0.147 0.000 0.861 30 R HN 0.089 nan 8.270 nan 0.000 0.440 31 K N -0.534 119.967 120.400 0.169 0.000 2.103 31 K HA -0.019 4.301 4.320 -0.000 0.000 0.204 31 K C 1.889 178.566 176.600 0.129 0.000 1.052 31 K CA 1.390 57.755 56.287 0.129 0.000 0.945 31 K CB 0.054 32.611 32.500 0.094 0.000 0.722 31 K HN 0.018 nan 8.250 nan 0.000 0.443 32 V N -0.229 119.762 119.914 0.127 0.000 2.427 32 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 32 V C 1.687 177.853 176.094 0.120 0.000 1.051 32 V CA 1.443 63.794 62.300 0.085 0.000 1.048 32 V CB -0.500 31.339 31.823 0.027 0.000 0.666 32 V HN 0.415 nan 8.190 nan 0.000 0.456 33 W N 0.790 122.172 121.300 0.137 0.000 2.388 33 W HA -0.113 4.547 4.660 -0.000 0.000 0.294 33 W C 2.815 179.374 176.519 0.066 0.000 1.212 33 W CA 1.567 58.932 57.345 0.034 0.000 1.271 33 W CB -0.308 29.112 29.460 -0.066 0.000 1.126 33 W HN 0.352 nan 8.180 nan 0.000 0.535 34 E N 0.304 120.675 120.200 0.285 0.000 2.106 34 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 34 E C 1.654 178.342 176.600 0.146 0.000 0.984 34 E CA 1.522 58.034 56.400 0.186 0.000 0.806 34 E CB -0.932 28.849 29.700 0.134 0.000 0.750 34 E HN 0.294 nan 8.360 nan 0.000 0.458 35 L N 0.444 121.739 121.223 0.119 0.000 2.056 35 L HA 0.177 4.516 4.340 -0.000 0.000 0.207 35 L C 2.772 179.682 176.870 0.067 0.000 1.078 35 L CA 2.282 57.163 54.840 0.068 0.000 0.749 35 L CB -0.740 41.345 42.059 0.043 0.000 0.901 35 L HN 0.315 nan 8.230 nan 0.000 0.433 36 A N -0.301 122.583 122.820 0.107 0.000 1.908 36 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 36 A C 2.566 180.291 177.584 0.235 0.000 1.181 36 A CA 1.879 53.980 52.037 0.105 0.000 0.627 36 A CB -0.698 18.419 19.000 0.195 0.000 0.818 36 A HN 0.520 nan 8.150 nan 0.000 0.445 37 R N -0.977 119.706 120.500 0.304 0.000 2.081 37 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 37 R C 1.870 178.305 176.300 0.224 0.000 1.131 37 R CA 1.460 57.745 56.100 0.310 0.000 0.960 37 R CB -0.344 30.092 30.300 0.226 0.000 0.856 37 R HN 0.393 nan 8.270 nan 0.000 0.436 38 L N 0.305 121.609 121.223 0.136 0.000 2.017 38 L HA -0.150 4.189 4.340 -0.000 0.000 0.208 38 L C 2.441 179.347 176.870 0.060 0.000 1.073 38 L CA 1.284 56.172 54.840 0.080 0.000 0.745 38 L CB -0.964 41.117 42.059 0.037 0.000 0.894 38 L HN 0.028 nan 8.230 nan 0.000 0.432 39 V N -1.639 118.283 119.914 0.014 0.000 2.255 39 V HA -0.335 3.785 4.120 -0.000 0.000 0.247 39 V C 2.305 178.403 176.094 0.005 0.000 1.051 39 V CA 1.981 64.245 62.300 -0.060 0.000 1.018 39 V CB -0.815 30.902 31.823 -0.178 0.000 0.641 39 V HN 0.479 nan 8.190 nan 0.000 0.445 40 W N -0.171 121.168 121.300 0.066 0.000 2.338 40 W HA -0.214 4.446 4.660 -0.000 0.000 0.304 40 W C 2.696 179.244 176.519 0.048 0.000 1.212 40 W CA 1.198 58.580 57.345 0.062 0.000 1.264 40 W CB -0.254 29.250 29.460 0.072 0.000 1.142 40 W HN 0.234 nan 8.180 nan 0.000 0.512 41 Q N -0.311 119.658 119.800 0.281 0.000 2.435 41 Q HA -0.001 4.339 4.340 -0.000 0.000 0.207 41 Q C 0.503 176.572 176.000 0.114 0.000 0.956 41 Q CA 0.400 56.303 55.803 0.167 0.000 0.917 41 Q CB 0.059 28.874 28.738 0.129 0.000 0.997 41 Q HN -0.001 nan 8.270 nan 0.000 0.497 42 S N -0.252 115.508 115.700 0.100 0.000 2.554 42 S HA 0.180 4.650 4.470 -0.000 0.000 0.278 42 S C 0.670 175.309 174.600 0.064 0.000 1.242 42 S CA -0.591 57.645 58.200 0.061 0.000 1.051 42 S CB 1.757 64.974 63.200 0.028 0.000 0.986 42 S HN 0.114 nan 8.310 nan 0.000 0.502 43 S N 1.761 117.491 115.700 0.050 0.000 2.404 43 S HA 0.062 4.532 4.470 -0.000 0.000 0.223 43 S C 0.925 175.551 174.600 0.042 0.000 1.040 43 S CA 0.225 58.454 58.200 0.049 0.000 0.957 43 S CB 0.140 63.363 63.200 0.039 0.000 0.826 43 S HN 0.601 nan 8.310 nan 0.000 0.491 44 S N 2.001 117.719 115.700 0.031 0.000 2.622 44 S HA 0.501 4.971 4.470 -0.000 0.000 0.283 44 S C -0.817 173.794 174.600 0.019 0.000 1.197 44 S CA -0.549 57.670 58.200 0.030 0.000 1.146 44 S CB 0.381 63.593 63.200 0.021 0.000 1.007 44 S HN 0.057 nan 8.310 nan 0.000 0.478 45 V N 5.732 125.664 119.914 0.029 0.000 2.383 45 V HA 0.501 4.621 4.120 -0.000 0.000 0.275 45 V C -0.139 175.965 176.094 0.017 0.000 1.036 45 V CA -0.572 61.721 62.300 -0.011 0.000 0.889 45 V CB 1.422 33.244 31.823 -0.002 0.000 0.985 45 V HN 0.616 nan 8.190 nan 0.000 0.459 46 V N 5.890 125.756 119.914 -0.079 0.000 2.448 46 V HA 0.501 4.621 4.120 -0.000 0.000 0.295 46 V C -0.544 175.361 176.094 -0.315 0.000 1.025 46 V CA -0.490 61.757 62.300 -0.087 0.000 0.859 46 V CB 1.615 33.398 31.823 -0.067 0.000 0.988 46 V HN 0.657 nan 8.190 nan 0.000 0.431 47 F N 3.678 123.460 119.950 -0.281 0.000 2.399 47 F HA 0.551 5.077 4.527 -0.000 0.000 0.334 47 F C 0.645 176.165 175.800 -0.468 0.000 1.097 47 F CA -0.334 57.489 58.000 -0.294 0.000 1.076 47 F CB 1.173 40.051 39.000 -0.203 0.000 1.162 47 F HN 0.449 nan 8.300 nan 0.000 0.495 48 H N 1.337 120.474 119.070 0.111 0.000 2.587 48 H HA 0.329 4.885 4.556 -0.000 0.000 0.325 48 H C -0.429 174.935 175.328 0.059 0.000 1.012 48 H CA -0.560 55.519 56.048 0.052 0.000 1.213 48 H CB 1.502 31.281 29.762 0.029 0.000 1.431 48 H HN 0.590 nan 8.280 nan 0.000 0.492 49 T N 0.822 115.446 114.554 0.117 0.000 2.856 49 T HA 0.719 5.069 4.350 -0.000 0.000 0.283 49 T C 0.575 175.342 174.700 0.111 0.000 1.008 49 T CA -0.944 61.220 62.100 0.106 0.000 0.997 49 T CB 2.442 71.386 68.868 0.126 0.000 0.992 49 T HN 0.591 nan 8.240 nan 0.000 0.454 50 G N -0.180 108.682 108.800 0.103 0.000 3.042 50 G HA2 0.623 4.583 3.960 -0.000 0.000 0.278 50 G HA3 0.623 4.583 3.960 -0.000 0.000 0.278 50 G C 0.895 175.871 174.900 0.127 0.000 1.371 50 G CA -0.518 44.658 45.100 0.127 0.000 1.009 50 G HN 1.000 nan 8.290 nan 0.000 0.523 51 A N -0.868 122.065 122.820 0.188 0.000 2.131 51 A HA 0.107 4.426 4.320 -0.000 0.000 0.220 51 A C 2.412 180.029 177.584 0.055 0.000 1.158 51 A CA 2.326 54.456 52.037 0.155 0.000 0.665 51 A CB -0.804 18.337 19.000 0.234 0.000 0.795 51 A HN 1.198 nan 8.150 nan 0.000 0.460 52 G N 0.917 109.749 108.800 0.053 0.000 2.422 52 G HA2 -0.156 3.803 3.960 -0.000 0.000 0.218 52 G HA3 -0.156 3.803 3.960 -0.000 0.000 0.218 52 G C 1.435 176.336 174.900 0.003 0.000 1.140 52 G CA 1.084 46.196 45.100 0.020 0.000 0.775 52 G HN 0.919 nan 8.290 nan 0.000 0.545 53 I N -2.000 118.558 120.570 -0.020 0.000 2.830 53 I HA 0.141 4.310 4.170 -0.000 0.000 0.263 53 I C 1.641 177.731 176.117 -0.046 0.000 1.230 53 I CA 1.177 62.423 61.300 -0.089 0.000 1.480 53 I CB 0.262 38.127 38.000 -0.226 0.000 1.095 53 I HN -0.051 nan 8.210 nan 0.000 0.455 54 S N 0.374 116.084 115.700 0.017 0.000 2.554 54 S HA 0.055 4.525 4.470 -0.000 0.000 0.226 54 S C 1.724 176.308 174.600 -0.028 0.000 0.980 54 S CA 0.536 58.767 58.200 0.051 0.000 0.939 54 S CB -0.041 63.207 63.200 0.080 0.000 0.832 54 S HN 0.699 nan 8.310 nan 0.000 0.486 55 T N 0.209 114.741 114.554 -0.036 0.000 2.904 55 T HA 0.091 4.441 4.350 -0.000 0.000 0.267 55 T C 1.831 176.496 174.700 -0.059 0.000 1.059 55 T CA 0.911 62.972 62.100 -0.064 0.000 1.137 55 T CB -0.318 68.528 68.868 -0.036 0.000 0.879 55 T HN 0.309 nan 8.240 nan 0.000 0.467 56 A N 1.802 124.599 122.820 -0.038 0.000 2.206 56 A HA 0.172 4.491 4.320 -0.000 0.000 0.211 56 A C 2.407 179.950 177.584 -0.069 0.000 1.158 56 A CA 1.089 53.093 52.037 -0.055 0.000 0.761 56 A CB -0.638 18.334 19.000 -0.047 0.000 0.801 56 A HN 0.675 nan 8.150 nan 0.000 0.473 57 S N -2.806 112.850 115.700 -0.073 0.000 2.535 57 S HA 0.431 4.901 4.470 -0.000 0.000 0.214 57 S C 1.297 175.839 174.600 -0.096 0.000 0.980 57 S CA 0.825 58.968 58.200 -0.094 0.000 0.907 57 S CB 0.220 63.350 63.200 -0.117 0.000 0.790 57 S HN 1.664 nan 8.310 nan 0.000 0.510 58 G N 1.155 109.892 108.800 -0.105 0.000 2.184 58 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.206 58 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.206 58 G C -0.115 174.669 174.900 -0.194 0.000 0.995 58 G CA -0.216 44.812 45.100 -0.121 0.000 0.651 58 G HN 0.529 nan 8.290 nan 0.000 0.511 59 I N 3.618 124.061 120.570 -0.213 0.000 2.312 59 I HA 0.328 4.498 4.170 -0.000 0.000 0.291 59 I C -1.581 174.282 176.117 -0.423 0.000 1.031 59 I CA -2.301 58.795 61.300 -0.340 0.000 1.293 59 I CB 1.417 39.328 38.000 -0.149 0.000 1.403 59 I HN -0.073 nan 8.210 nan 0.000 0.484 60 P HA 0.106 nan 4.420 nan 0.000 0.274 60 P C -1.061 175.935 177.300 -0.507 0.000 1.237 60 P CA -0.337 62.451 63.100 -0.520 0.000 0.793 60 P CB 0.759 32.099 31.700 -0.600 0.000 0.977 61 D N 0.682 120.870 120.400 -0.353 0.000 2.425 61 D HA 0.111 4.751 4.640 -0.000 0.000 0.274 61 D C 0.655 176.645 176.300 -0.518 0.000 1.242 61 D CA -0.027 53.776 54.000 -0.328 0.000 1.060 61 D CB -0.264 40.489 40.800 -0.078 0.000 1.112 61 D HN 0.251 nan 8.370 nan 0.000 0.561 62 F N -1.675 118.194 119.950 -0.134 0.000 2.514 62 F HA 0.322 4.849 4.527 -0.000 0.000 0.281 62 F C 2.203 177.974 175.800 -0.049 0.000 1.060 62 F CA -0.068 57.771 58.000 -0.269 0.000 1.397 62 F CB 0.272 39.118 39.000 -0.257 0.000 1.129 62 F HN -0.008 nan 8.300 nan 0.000 0.620 63 R N 0.028 120.678 120.500 0.250 0.000 2.508 63 R HA 0.271 4.611 4.340 -0.000 0.000 0.300 63 R C 0.854 177.232 176.300 0.129 0.000 0.970 63 R CA -0.105 56.134 56.100 0.231 0.000 1.102 63 R CB 0.446 30.902 30.300 0.259 0.000 1.246 63 R HN 0.164 nan 8.270 nan 0.000 0.539 64 G N 1.689 110.537 108.800 0.080 0.000 2.651 64 G HA2 0.090 4.050 3.960 -0.000 0.000 0.260 64 G HA3 0.090 4.050 3.960 -0.000 0.000 0.260 64 G C -1.502 173.439 174.900 0.068 0.000 1.216 64 G CA -1.072 44.056 45.100 0.047 0.000 0.913 64 G HN -0.146 nan 8.290 nan 0.000 0.535 65 P HA -0.160 nan 4.420 nan 0.000 0.217 65 P C 0.638 178.110 177.300 0.287 0.000 1.151 65 P CA 1.561 64.736 63.100 0.125 0.000 0.849 65 P CB 0.030 31.761 31.700 0.052 0.000 0.787 66 H N -1.335 117.727 119.070 -0.013 0.000 2.475 66 H HA 0.326 4.882 4.556 -0.000 0.000 0.276 66 H C 1.105 176.381 175.328 -0.087 0.000 1.126 66 H CA -0.797 55.228 56.048 -0.039 0.000 1.023 66 H CB 0.347 30.081 29.762 -0.047 0.000 1.669 66 H HN 0.096 nan 8.280 nan 0.000 0.573 67 G N 0.263 109.083 108.800 0.032 0.000 2.667 67 G HA2 0.078 4.038 3.960 -0.000 0.000 0.250 67 G HA3 0.078 4.038 3.960 -0.000 0.000 0.250 67 G C 1.239 176.066 174.900 -0.122 0.000 1.212 67 G CA -0.410 44.642 45.100 -0.079 0.000 0.874 67 G HN 0.121 nan 8.290 nan 0.000 0.561 68 V N -0.009 119.723 119.914 -0.303 0.000 2.233 68 V HA -0.215 3.905 4.120 -0.000 0.000 0.247 68 V C 2.365 178.428 176.094 -0.053 0.000 1.050 68 V CA 2.143 64.249 62.300 -0.323 0.000 1.010 68 V CB -0.946 30.482 31.823 -0.659 0.000 0.637 68 V HN 0.838 nan 8.190 nan 0.000 0.444 69 W N -0.042 121.373 121.300 0.191 0.000 2.418 69 W HA -0.109 4.551 4.660 -0.000 0.000 0.292 69 W C 2.589 179.169 176.519 0.102 0.000 1.213 69 W CA 0.817 58.264 57.345 0.169 0.000 1.283 69 W CB -0.948 28.636 29.460 0.206 0.000 1.119 69 W HN 0.124 nan 8.180 nan 0.000 0.542 70 T N 0.975 115.690 114.554 0.268 0.000 2.708 70 T HA -0.216 4.134 4.350 -0.000 0.000 0.266 70 T C 1.866 176.631 174.700 0.108 0.000 1.037 70 T CA 1.413 63.611 62.100 0.164 0.000 1.146 70 T CB -0.328 68.617 68.868 0.128 0.000 0.865 70 T HN -0.070 nan 8.240 nan 0.000 0.435 71 M N 1.207 120.849 119.600 0.069 0.000 2.175 71 M HA 0.033 4.513 4.480 -0.000 0.000 0.264 71 M C 2.183 178.519 176.300 0.061 0.000 1.063 71 M CA 1.145 56.458 55.300 0.022 0.000 1.119 71 M CB -1.151 31.431 32.600 -0.030 0.000 1.377 71 M HN 0.357 nan 8.290 nan 0.000 0.415 72 E N 0.210 120.485 120.200 0.125 0.000 2.077 72 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 72 E C 1.912 178.581 176.600 0.115 0.000 0.989 72 E CA 1.114 57.605 56.400 0.152 0.000 0.800 72 E CB -0.029 29.833 29.700 0.269 0.000 0.746 72 E HN 0.579 nan 8.360 nan 0.000 0.452 73 E N -0.513 119.758 120.200 0.118 0.000 2.153 73 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 73 E C 2.147 178.778 176.600 0.052 0.000 0.988 73 E CA 1.119 57.566 56.400 0.079 0.000 0.811 73 E CB -0.033 29.718 29.700 0.084 0.000 0.746 73 E HN 0.137 nan 8.360 nan 0.000 0.466 74 R N 0.464 120.991 120.500 0.046 0.000 2.310 74 R HA 0.144 4.483 4.340 -0.000 0.000 0.202 74 R C 1.520 177.831 176.300 0.018 0.000 0.933 74 R CA 0.905 57.019 56.100 0.024 0.000 1.054 74 R CB -0.713 29.592 30.300 0.008 0.000 0.985 74 R HN 0.291 nan 8.270 nan 0.000 0.489 75 G N -2.671 106.147 108.800 0.030 0.000 2.176 75 G HA2 0.165 4.125 3.960 -0.000 0.000 0.252 75 G HA3 0.165 4.125 3.960 -0.000 0.000 0.252 75 G C 0.306 175.218 174.900 0.020 0.000 1.024 75 G CA 0.774 45.891 45.100 0.028 0.000 0.755 75 G HN 1.515 nan 8.290 nan 0.000 0.507 76 L N -1.851 119.382 121.223 0.016 0.000 2.279 76 L HA 1.066 5.406 4.340 -0.000 0.000 0.262 76 L C 0.605 177.483 176.870 0.014 0.000 1.019 76 L CA -0.548 54.292 54.840 0.000 0.000 0.823 76 L CB 1.265 43.303 42.059 -0.036 0.000 1.358 76 L HN 1.887 nan 8.230 nan 0.000 0.432 77 A N 0.988 123.812 122.820 0.007 0.000 2.312 77 A HA 0.870 5.190 4.320 -0.000 0.000 0.328 77 A C -2.306 175.277 177.584 -0.001 0.000 1.158 77 A CA -1.470 50.582 52.037 0.025 0.000 0.821 77 A CB 0.106 19.129 19.000 0.038 0.000 1.170 77 A HN 0.844 nan 8.150 nan 0.000 0.490 78 P HA 0.455 nan 4.420 nan 0.000 0.271 78 P C -0.445 176.830 177.300 -0.042 0.000 1.218 78 P CA -0.167 62.886 63.100 -0.077 0.000 0.780 78 P CB 0.670 32.280 31.700 -0.150 0.000 0.901 79 K N 2.526 122.852 120.400 -0.123 0.000 2.235 79 K HA 0.471 4.791 4.320 -0.000 0.000 0.266 79 K C -0.894 175.589 176.600 -0.195 0.000 0.980 79 K CA -0.548 55.701 56.287 -0.063 0.000 0.849 79 K CB 0.385 32.862 32.500 -0.038 0.000 1.098 79 K HN 0.399 nan 8.250 nan 0.000 0.445 80 F N 1.992 121.874 119.950 -0.114 0.000 2.411 80 F HA 0.268 4.794 4.527 -0.000 0.000 0.352 80 F C 0.734 176.458 175.800 -0.125 0.000 1.123 80 F CA -0.654 57.250 58.000 -0.160 0.000 1.044 80 F CB 2.316 41.187 39.000 -0.215 0.000 1.135 80 F HN 0.707 nan 8.300 nan 0.000 0.461 81 D N 1.529 121.928 120.400 -0.001 0.000 2.342 81 D HA 0.058 4.697 4.640 -0.000 0.000 0.221 81 D C 0.536 176.828 176.300 -0.014 0.000 1.101 81 D CA 0.551 54.542 54.000 -0.015 0.000 0.837 81 D CB 0.788 41.561 40.800 -0.045 0.000 0.938 81 D HN 0.484 nan 8.370 nan 0.000 0.508 82 T N -0.562 113.990 114.554 -0.003 0.000 2.749 82 T HA 0.253 4.602 4.350 -0.000 0.000 0.310 82 T C -1.004 173.651 174.700 -0.074 0.000 1.496 82 T CA -0.573 61.508 62.100 -0.030 0.000 1.006 82 T CB 1.575 70.415 68.868 -0.047 0.000 1.457 82 T HN -0.008 nan 8.240 nan 0.000 0.497 83 T N 0.575 115.081 114.554 -0.080 0.000 2.902 83 T HA 0.528 4.878 4.350 -0.000 0.000 0.280 83 T C 1.050 175.701 174.700 -0.083 0.000 0.992 83 T CA -0.562 61.466 62.100 -0.120 0.000 1.015 83 T CB 0.554 69.411 68.868 -0.019 0.000 1.044 83 T HN 0.429 nan 8.240 nan 0.000 0.520 84 F N 0.448 120.424 119.950 0.043 0.000 2.216 84 F HA 0.060 4.587 4.527 -0.000 0.000 0.300 84 F C 2.450 178.457 175.800 0.346 0.000 1.085 84 F CA 1.066 59.163 58.000 0.160 0.000 1.326 84 F CB -0.628 38.415 39.000 0.071 0.000 1.027 84 F HN 0.615 nan 8.300 nan 0.000 0.497 85 E N -0.321 120.146 120.200 0.445 0.000 2.107 85 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 85 E C 2.209 178.948 176.600 0.231 0.000 0.982 85 E CA 1.411 58.055 56.400 0.407 0.000 0.809 85 E CB -0.269 29.607 29.700 0.293 0.000 0.756 85 E HN 0.304 nan 8.360 nan 0.000 0.459 86 S N 0.006 115.795 115.700 0.149 0.000 2.558 86 S HA 0.297 4.767 4.470 -0.000 0.000 0.217 86 S C 0.993 175.632 174.600 0.064 0.000 0.975 86 S CA -0.128 58.132 58.200 0.101 0.000 0.912 86 S CB 0.162 63.399 63.200 0.061 0.000 0.776 86 S HN 0.190 nan 8.310 nan 0.000 0.526 87 A N 2.724 125.569 122.820 0.042 0.000 2.488 87 A HA 0.494 4.814 4.320 -0.000 0.000 0.249 87 A C 0.527 178.011 177.584 -0.166 0.000 1.083 87 A CA -0.703 51.304 52.037 -0.051 0.000 0.768 87 A CB 0.001 18.978 19.000 -0.038 0.000 1.017 87 A HN 0.750 nan 8.150 nan 0.000 0.496 88 R N 2.538 122.877 120.500 -0.268 0.000 2.460 88 R HA 0.629 4.969 4.340 -0.000 0.000 0.303 88 R C -3.083 172.802 176.300 -0.692 0.000 0.968 88 R CA -1.824 53.915 56.100 -0.602 0.000 0.889 88 R CB 0.544 30.638 30.300 -0.343 0.000 1.123 88 R HN 0.329 nan 8.270 nan 0.000 0.455 89 P HA -0.033 nan 4.420 nan 0.000 0.265 89 P C -0.142 176.905 177.300 -0.422 0.000 1.193 89 P CA 0.080 62.669 63.100 -0.852 0.000 0.765 89 P CB 0.752 31.878 31.700 -0.956 0.000 0.823 90 T N -0.212 114.286 114.554 -0.093 0.000 2.698 90 T HA 0.048 4.398 4.350 -0.000 0.000 0.295 90 T C 1.264 175.951 174.700 -0.023 0.000 1.007 90 T CA -0.161 61.931 62.100 -0.013 0.000 0.980 90 T CB 0.213 69.118 68.868 0.061 0.000 1.036 90 T HN 0.367 nan 8.240 nan 0.000 0.526 91 Q N -0.293 119.485 119.800 -0.036 0.000 2.170 91 Q HA -0.077 4.263 4.340 -0.000 0.000 0.203 91 Q C 2.567 178.536 176.000 -0.052 0.000 0.976 91 Q CA 1.827 57.607 55.803 -0.039 0.000 0.858 91 Q CB -0.533 28.180 28.738 -0.042 0.000 0.907 91 Q HN 0.788 nan 8.270 nan 0.000 0.433 92 T N -0.352 114.157 114.554 -0.075 0.000 2.737 92 T HA -0.157 4.193 4.350 -0.000 0.000 0.265 92 T C 1.291 175.892 174.700 -0.165 0.000 1.038 92 T CA 1.514 63.531 62.100 -0.139 0.000 1.144 92 T CB -0.300 68.465 68.868 -0.172 0.000 0.866 92 T HN 0.405 nan 8.240 nan 0.000 0.434 93 H N 0.440 119.431 119.070 -0.132 0.000 2.319 93 H HA -0.004 4.551 4.556 -0.000 0.000 0.299 93 H C 2.249 177.535 175.328 -0.070 0.000 1.092 93 H CA 1.436 57.406 56.048 -0.130 0.000 1.302 93 H CB -0.074 29.548 29.762 -0.235 0.000 1.373 93 H HN 0.143 nan 8.280 nan 0.000 0.497 94 M N -0.198 119.433 119.600 0.051 0.000 2.319 94 M HA 0.046 4.526 4.480 -0.000 0.000 0.265 94 M C 2.486 178.791 176.300 0.009 0.000 1.068 94 M CA 0.909 56.234 55.300 0.041 0.000 1.118 94 M CB -0.884 31.733 32.600 0.030 0.000 1.395 94 M HN 0.357 nan 8.290 nan 0.000 0.435 95 A N 0.359 123.153 122.820 -0.044 0.000 1.930 95 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 95 A C 2.281 179.792 177.584 -0.122 0.000 1.175 95 A CA 1.057 53.041 52.037 -0.087 0.000 0.627 95 A CB -0.799 18.128 19.000 -0.121 0.000 0.815 95 A HN 0.456 nan 8.150 nan 0.000 0.443 96 L N -0.526 120.606 121.223 -0.153 0.000 2.141 96 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 96 L C 2.442 179.376 176.870 0.106 0.000 1.094 96 L CA 0.722 55.452 54.840 -0.183 0.000 0.763 96 L CB -0.513 41.370 42.059 -0.294 0.000 0.908 96 L HN 0.229 nan 8.230 nan 0.000 0.437 97 V N -0.468 119.541 119.914 0.158 0.000 2.307 97 V HA -0.308 3.812 4.120 -0.000 0.000 0.245 97 V C 2.480 178.584 176.094 0.018 0.000 1.045 97 V CA 1.907 64.302 62.300 0.157 0.000 1.024 97 V CB -0.408 31.500 31.823 0.142 0.000 0.651 97 V HN 0.421 nan 8.190 nan 0.000 0.449 98 Q N -0.109 119.692 119.800 0.001 0.000 2.084 98 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 98 Q C 2.030 178.005 176.000 -0.042 0.000 0.978 98 Q CA 1.790 57.579 55.803 -0.024 0.000 0.844 98 Q CB -0.433 28.290 28.738 -0.024 0.000 0.898 98 Q HN 0.615 nan 8.270 nan 0.000 0.426 99 L N 0.417 121.605 121.223 -0.058 0.000 2.046 99 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 99 L C 2.609 179.460 176.870 -0.031 0.000 1.077 99 L CA 1.539 56.341 54.840 -0.063 0.000 0.747 99 L CB -0.550 41.440 42.059 -0.114 0.000 0.896 99 L HN 0.350 nan 8.230 nan 0.000 0.432 100 E N 0.727 120.909 120.200 -0.030 0.000 2.047 100 E HA -0.203 4.146 4.350 -0.000 0.000 0.191 100 E C 2.295 178.833 176.600 -0.105 0.000 0.987 100 E CA 1.229 57.577 56.400 -0.086 0.000 0.799 100 E CB 0.023 29.546 29.700 -0.294 0.000 0.752 100 E HN 0.384 nan 8.360 nan 0.000 0.449 101 R N 0.189 120.628 120.500 -0.101 0.000 2.105 101 R HA -0.128 4.212 4.340 -0.000 0.000 0.239 101 R C 2.329 178.606 176.300 -0.039 0.000 1.135 101 R CA 1.662 57.717 56.100 -0.076 0.000 0.967 101 R CB -0.321 29.945 30.300 -0.058 0.000 0.861 101 R HN 0.222 nan 8.270 nan 0.000 0.442 102 V N -3.200 116.699 119.914 -0.025 0.000 3.649 102 V HA 0.373 4.493 4.120 -0.000 0.000 0.275 102 V C 1.019 177.121 176.094 0.012 0.000 1.281 102 V CA 0.596 62.896 62.300 0.001 0.000 1.143 102 V CB 0.108 31.937 31.823 0.009 0.000 0.892 102 V HN 0.439 nan 8.190 nan 0.000 0.441 103 G N 0.897 109.697 108.800 0.000 0.000 2.148 103 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.254 103 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.254 103 G C 0.435 175.353 174.900 0.029 0.000 0.981 103 G CA 0.608 45.718 45.100 0.016 0.000 0.670 103 G HN 0.559 nan 8.290 nan 0.000 0.528 104 L N -0.770 120.460 121.223 0.012 0.000 2.591 104 L HA 0.474 4.814 4.340 -0.000 0.000 0.228 104 L C 1.101 178.013 176.870 0.071 0.000 1.133 104 L CA 0.267 55.110 54.840 0.004 0.000 0.880 104 L CB 0.373 42.377 42.059 -0.091 0.000 1.033 104 L HN 0.349 nan 8.230 nan 0.000 0.450 105 L N -0.642 120.636 121.223 0.091 0.000 2.376 105 L HA 0.313 4.653 4.340 -0.000 0.000 0.275 105 L C 0.736 177.688 176.870 0.138 0.000 0.987 105 L CA -0.450 54.492 54.840 0.171 0.000 0.828 105 L CB 1.766 43.924 42.059 0.165 0.000 1.249 105 L HN -0.127 nan 8.230 nan 0.000 0.409 106 R N 3.885 124.481 120.500 0.159 0.000 2.075 106 R HA 0.269 4.608 4.340 -0.000 0.000 0.220 106 R C -0.669 175.792 176.300 0.269 0.000 1.118 106 R CA 1.177 57.374 56.100 0.162 0.000 0.986 106 R CB 0.205 30.582 30.300 0.129 0.000 0.884 106 R HN 0.505 nan 8.270 nan 0.000 0.439 107 F N -0.964 119.035 119.950 0.083 0.000 2.631 107 F HA 0.467 4.994 4.527 -0.000 0.000 0.308 107 F C -1.919 173.906 175.800 0.042 0.000 1.097 107 F CA -1.364 56.682 58.000 0.077 0.000 0.952 107 F CB 1.698 40.709 39.000 0.019 0.000 1.307 107 F HN -0.145 nan 8.300 nan 0.000 0.450 108 L N 5.180 126.141 121.223 -0.437 0.000 2.372 108 L HA 0.732 5.072 4.340 -0.000 0.000 0.274 108 L C -1.740 174.881 176.870 -0.414 0.000 0.988 108 L CA -0.602 53.973 54.840 -0.441 0.000 0.833 108 L CB 1.562 43.106 42.059 -0.859 0.000 1.236 108 L HN 0.343 nan 8.230 nan 0.000 0.410 109 V N 4.173 123.986 119.914 -0.168 0.000 2.347 109 V HA 0.619 4.739 4.120 -0.000 0.000 0.280 109 V C 0.096 176.155 176.094 -0.057 0.000 1.021 109 V CA -0.257 62.039 62.300 -0.007 0.000 0.847 109 V CB 1.203 33.128 31.823 0.170 0.000 0.990 109 V HN 0.843 nan 8.190 nan 0.000 0.444 110 S N 3.074 118.723 115.700 -0.084 0.000 2.513 110 S HA 0.445 4.915 4.470 -0.000 0.000 0.299 110 S C 0.387 174.941 174.600 -0.077 0.000 1.087 110 S CA -0.547 57.629 58.200 -0.040 0.000 1.012 110 S CB 2.074 65.282 63.200 0.012 0.000 1.044 110 S HN 0.783 nan 8.310 nan 0.000 0.485 111 Q N 1.557 121.314 119.800 -0.072 0.000 2.356 111 Q HA 0.201 4.541 4.340 -0.000 0.000 0.205 111 Q C -0.347 175.688 176.000 0.057 0.000 0.901 111 Q CA -0.013 55.652 55.803 -0.231 0.000 0.938 111 Q CB 0.192 28.879 28.738 -0.084 0.000 1.081 111 Q HN 0.521 nan 8.270 nan 0.000 0.517 112 N N 0.887 119.663 118.700 0.127 0.000 2.513 112 N HA -0.018 4.721 4.740 -0.000 0.000 0.268 112 N C 0.738 176.348 175.510 0.167 0.000 1.180 112 N CA 0.107 53.272 53.050 0.192 0.000 0.948 112 N CB 1.659 40.253 38.487 0.178 0.000 1.083 112 N HN 0.001 nan 8.380 nan 0.000 0.455 113 V N -1.136 118.884 119.914 0.178 0.000 3.644 113 V HA 0.027 4.147 4.120 -0.000 0.000 0.267 113 V C 1.149 177.282 176.094 0.065 0.000 1.277 113 V CA 0.450 62.809 62.300 0.099 0.000 1.096 113 V CB -0.380 31.474 31.823 0.052 0.000 0.828 113 V HN 0.518 nan 8.190 nan 0.000 0.446 114 D N 2.188 122.686 120.400 0.164 0.000 2.311 114 D HA 0.007 4.647 4.640 -0.000 0.000 0.212 114 D C 1.790 178.285 176.300 0.324 0.000 0.972 114 D CA 1.225 55.402 54.000 0.295 0.000 0.887 114 D CB -0.769 40.248 40.800 0.363 0.000 0.915 114 D HN 0.959 nan 8.370 nan 0.000 0.497 115 G N -0.241 108.685 108.800 0.210 0.000 2.179 115 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.257 115 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.257 115 G C 0.824 175.686 174.900 -0.063 0.000 1.010 115 G CA 0.600 45.787 45.100 0.145 0.000 0.736 115 G HN 0.448 nan 8.290 nan 0.000 0.513 116 L N -0.958 120.186 121.223 -0.132 0.000 2.179 116 L HA 0.061 4.401 4.340 -0.000 0.000 0.208 116 L C 2.672 179.348 176.870 -0.324 0.000 1.096 116 L CA 0.926 55.530 54.840 -0.393 0.000 0.779 116 L CB -0.389 41.197 42.059 -0.788 0.000 0.922 116 L HN 0.285 nan 8.230 nan 0.000 0.443 117 H N -0.481 118.557 119.070 -0.054 0.000 2.321 117 H HA -0.124 4.432 4.556 -0.000 0.000 0.300 117 H C 2.393 177.742 175.328 0.034 0.000 1.087 117 H CA 1.696 57.742 56.048 -0.004 0.000 1.319 117 H CB -0.167 29.535 29.762 -0.101 0.000 1.379 117 H HN 0.118 nan 8.280 nan 0.000 0.501 118 V N 0.959 120.953 119.914 0.135 0.000 2.295 118 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 118 V C 2.540 178.675 176.094 0.067 0.000 1.049 118 V CA 1.755 64.114 62.300 0.098 0.000 1.024 118 V CB -0.395 31.462 31.823 0.056 0.000 0.648 118 V HN 0.285 nan 8.190 nan 0.000 0.447 119 R N 0.873 121.370 120.500 -0.006 0.000 2.152 119 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 119 R C 2.461 178.930 176.300 0.282 0.000 1.117 119 R CA 1.485 57.616 56.100 0.052 0.000 0.981 119 R CB -0.446 29.808 30.300 -0.076 0.000 0.870 119 R HN 0.703 nan 8.270 nan 0.000 0.451 120 S N -0.956 114.830 115.700 0.143 0.000 2.515 120 S HA 0.027 4.497 4.470 -0.000 0.000 0.231 120 S C 1.439 176.215 174.600 0.293 0.000 0.987 120 S CA 0.690 59.011 58.200 0.201 0.000 0.936 120 S CB 0.364 63.580 63.200 0.026 0.000 0.766 120 S HN 0.505 nan 8.310 nan 0.000 0.528 121 G N 0.145 109.075 108.800 0.216 0.000 2.144 121 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 121 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 121 G C -0.173 174.793 174.900 0.110 0.000 0.988 121 G CA -0.160 45.021 45.100 0.136 0.000 0.659 121 G HN 0.559 nan 8.290 nan 0.000 0.522 122 F N 3.637 123.605 119.950 0.031 0.000 2.538 122 F HA 0.477 5.003 4.527 -0.000 0.000 0.371 122 F C -1.190 174.587 175.800 -0.038 0.000 1.087 122 F CA -1.644 56.349 58.000 -0.011 0.000 1.250 122 F CB 0.757 39.750 39.000 -0.012 0.000 1.110 122 F HN 0.006 nan 8.300 nan 0.000 0.570 123 P HA 0.041 nan 4.420 nan 0.000 0.267 123 P C -0.140 177.138 177.300 -0.037 0.000 1.209 123 P CA 0.138 63.107 63.100 -0.219 0.000 0.763 123 P CB 0.661 32.168 31.700 -0.321 0.000 0.816 124 R N 2.407 122.917 120.500 0.018 0.000 2.152 124 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 124 R C 1.469 177.784 176.300 0.026 0.000 1.117 124 R CA 1.602 57.728 56.100 0.044 0.000 0.981 124 R CB -0.315 30.006 30.300 0.035 0.000 0.870 124 R HN 0.594 nan 8.270 nan 0.000 0.451 125 D N 0.331 120.738 120.400 0.011 0.000 2.347 125 D HA -0.123 4.517 4.640 -0.000 0.000 0.215 125 D C 0.865 177.217 176.300 0.088 0.000 0.976 125 D CA 0.892 54.922 54.000 0.050 0.000 0.884 125 D CB 0.036 40.856 40.800 0.033 0.000 0.915 125 D HN 0.105 nan 8.370 nan 0.000 0.526 126 K N -0.505 119.873 120.400 -0.036 0.000 2.455 126 K HA 0.249 4.569 4.320 -0.000 0.000 0.206 126 K C -0.456 175.720 176.600 -0.707 0.000 1.027 126 K CA -0.437 55.737 56.287 -0.188 0.000 1.113 126 K CB 0.862 33.303 32.500 -0.099 0.000 0.850 126 K HN 0.053 nan 8.250 nan 0.000 0.503 127 L N 0.111 121.032 121.223 -0.502 0.000 2.408 127 L HA 0.586 4.926 4.340 -0.000 0.000 0.268 127 L C -1.688 175.035 176.870 -0.245 0.000 0.986 127 L CA -0.595 53.953 54.840 -0.487 0.000 0.820 127 L CB 1.892 43.870 42.059 -0.134 0.000 1.303 127 L HN -0.026 nan 8.230 nan 0.000 0.411 128 A N 4.001 126.731 122.820 -0.150 0.000 2.291 128 A HA 0.627 4.947 4.320 -0.000 0.000 0.311 128 A C -0.658 176.933 177.584 0.011 0.000 1.224 128 A CA -0.480 51.616 52.037 0.097 0.000 0.821 128 A CB 0.384 19.576 19.000 0.319 0.000 1.172 128 A HN 0.733 nan 8.150 nan 0.000 0.494 129 E N 3.805 124.017 120.200 0.020 0.000 2.079 129 E HA 0.203 4.553 4.350 -0.000 0.000 0.252 129 E C 0.391 176.994 176.600 0.006 0.000 0.992 129 E CA -0.273 56.134 56.400 0.010 0.000 0.829 129 E CB 0.624 30.348 29.700 0.040 0.000 1.158 129 E HN 0.738 nan 8.360 nan 0.000 0.435 130 L N 0.609 121.796 121.223 -0.060 0.000 2.079 130 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 130 L C 1.496 178.379 176.870 0.021 0.000 1.081 130 L CA 1.464 56.256 54.840 -0.079 0.000 0.752 130 L CB -0.415 41.511 42.059 -0.222 0.000 0.896 130 L HN 0.574 nan 8.230 nan 0.000 0.433 131 H N -1.177 117.902 119.070 0.015 0.000 2.652 131 H HA 0.350 4.906 4.556 -0.000 0.000 0.274 131 H C 1.036 176.357 175.328 -0.013 0.000 1.021 131 H CA -0.066 55.970 56.048 -0.020 0.000 1.187 131 H CB 0.589 30.321 29.762 -0.049 0.000 1.505 131 H HN 0.380 nan 8.280 nan 0.000 0.530 132 G N 1.246 110.107 108.800 0.103 0.000 2.610 132 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.304 132 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.304 132 G C -1.332 173.609 174.900 0.069 0.000 1.309 132 G CA -0.598 44.543 45.100 0.068 0.000 0.906 132 G HN 0.353 nan 8.290 nan 0.000 0.521 133 N N -0.168 118.567 118.700 0.059 0.000 2.397 133 N HA 0.370 5.110 4.740 -0.000 0.000 0.291 133 N C 1.460 176.993 175.510 0.038 0.000 1.065 133 N CA -0.769 52.331 53.050 0.082 0.000 0.884 133 N CB 1.350 39.909 38.487 0.121 0.000 1.551 133 N HN 0.438 nan 8.380 nan 0.000 0.487 134 M N 2.199 121.773 119.600 -0.045 0.000 2.358 134 M HA -0.043 4.437 4.480 -0.000 0.000 0.264 134 M C 0.531 176.659 176.300 -0.287 0.000 1.064 134 M CA 1.302 56.444 55.300 -0.264 0.000 1.093 134 M CB -0.535 31.704 32.600 -0.602 0.000 1.401 134 M HN 0.473 nan 8.290 nan 0.000 0.440 135 F N -0.921 119.000 119.950 -0.048 0.000 2.731 135 F HA 0.127 4.654 4.527 -0.000 0.000 0.298 135 F C 0.827 176.640 175.800 0.023 0.000 1.106 135 F CA -0.160 57.837 58.000 -0.005 0.000 1.329 135 F CB 0.282 39.292 39.000 0.018 0.000 1.100 135 F HN -0.311 nan 8.300 nan 0.000 0.592 136 V N 2.231 122.249 119.914 0.175 0.000 2.370 136 V HA 0.222 4.342 4.120 -0.000 0.000 0.279 136 V C -0.198 175.955 176.094 0.099 0.000 1.029 136 V CA -0.863 61.520 62.300 0.139 0.000 0.870 136 V CB 1.032 32.928 31.823 0.121 0.000 0.984 136 V HN 0.186 nan 8.190 nan 0.000 0.451 137 E N 3.668 123.942 120.200 0.124 0.000 2.183 137 E HA 0.703 5.052 4.350 -0.000 0.000 0.271 137 E C -0.857 175.841 176.600 0.164 0.000 0.919 137 E CA -0.846 55.614 56.400 0.101 0.000 0.781 137 E CB 2.697 32.427 29.700 0.050 0.000 1.140 137 E HN 0.638 nan 8.360 nan 0.000 0.402 138 E N 1.926 122.198 120.200 0.120 0.000 2.212 138 E HA 0.263 4.613 4.350 -0.000 0.000 0.268 138 E C -1.250 175.420 176.600 0.116 0.000 0.902 138 E CA -1.013 55.468 56.400 0.134 0.000 0.779 138 E CB 1.842 31.593 29.700 0.085 0.000 1.172 138 E HN 0.691 nan 8.360 nan 0.000 0.409 139 C N 3.798 123.187 119.300 0.148 0.000 2.585 139 C HA 0.465 4.925 4.460 -0.000 0.000 0.406 139 C C 1.604 176.635 174.990 0.068 0.000 1.312 139 C CA 0.160 59.243 59.018 0.108 0.000 1.924 139 C CB -0.560 27.270 27.740 0.151 0.000 2.578 139 C HN 0.869 nan 8.230 nan 0.000 0.580 140 A N 4.159 127.005 122.820 0.045 0.000 2.066 140 A HA 0.118 4.438 4.320 -0.000 0.000 0.218 140 A C 2.097 179.700 177.584 0.032 0.000 1.157 140 A CA 2.052 54.109 52.037 0.034 0.000 0.670 140 A CB -0.437 18.577 19.000 0.023 0.000 0.804 140 A HN 1.116 nan 8.150 nan 0.000 0.453 141 K N -0.812 119.610 120.400 0.036 0.000 2.108 141 K HA 0.008 4.328 4.320 -0.000 0.000 0.204 141 K C 2.015 178.636 176.600 0.035 0.000 1.036 141 K CA 1.368 57.675 56.287 0.032 0.000 0.965 141 K CB -1.517 31.001 32.500 0.030 0.000 0.804 141 K HN 1.082 nan 8.250 nan 0.000 0.454 142 C N -2.065 117.262 119.300 0.046 0.000 2.906 142 C HA 0.655 5.115 4.460 -0.000 0.000 0.274 142 C C 1.707 176.721 174.990 0.040 0.000 1.257 142 C CA 0.784 59.827 59.018 0.041 0.000 1.695 142 C CB -0.132 27.635 27.740 0.045 0.000 1.958 142 C HN 1.044 nan 8.230 nan 0.000 0.619 143 K N -0.416 120.014 120.400 0.050 0.000 3.407 143 K HA -0.209 4.111 4.320 -0.000 0.000 0.312 143 K C 0.089 176.715 176.600 0.043 0.000 1.302 143 K CA 1.726 58.041 56.287 0.047 0.000 0.931 143 K CB -3.314 29.206 32.500 0.034 0.000 1.257 143 K HN 0.796 nan 8.250 nan 0.000 0.454 144 T N 2.019 116.601 114.554 0.048 0.000 2.853 144 T HA 0.331 4.681 4.350 -0.000 0.000 0.298 144 T C 0.437 175.131 174.700 -0.009 0.000 0.978 144 T CA -0.090 61.999 62.100 -0.019 0.000 1.152 144 T CB 0.744 69.582 68.868 -0.050 0.000 0.914 144 T HN 0.562 nan 8.240 nan 0.000 0.539 145 Q N 1.862 121.608 119.800 -0.089 0.000 2.235 145 Q HA 0.375 4.715 4.340 -0.000 0.000 0.250 145 Q C -1.198 174.695 176.000 -0.178 0.000 0.909 145 Q CA -0.532 55.261 55.803 -0.017 0.000 0.910 145 Q CB 1.191 29.936 28.738 0.013 0.000 1.223 145 Q HN 0.634 nan 8.270 nan 0.000 0.432 146 Y N 0.307 120.628 120.300 0.035 0.000 2.326 146 Y HA 0.277 4.827 4.550 -0.000 0.000 0.331 146 Y C -0.439 175.494 175.900 0.055 0.000 0.962 146 Y CA -0.870 57.253 58.100 0.038 0.000 1.167 146 Y CB 1.384 39.864 38.460 0.032 0.000 1.148 146 Y HN 0.289 nan 8.280 nan 0.000 0.463 147 V N 5.686 125.690 119.914 0.150 0.000 2.372 147 V HA 0.361 4.481 4.120 -0.000 0.000 0.261 147 V C 0.209 176.398 176.094 0.158 0.000 1.055 147 V CA -0.835 61.548 62.300 0.138 0.000 0.930 147 V CB -0.129 31.741 31.823 0.078 0.000 1.031 147 V HN 0.610 nan 8.190 nan 0.000 0.479 148 R N 3.093 123.717 120.500 0.206 0.000 2.500 148 R HA 0.255 4.595 4.340 -0.000 0.000 0.275 148 R C 0.870 177.328 176.300 0.265 0.000 1.051 148 R CA -0.565 55.657 56.100 0.204 0.000 1.088 148 R CB 1.032 31.436 30.300 0.173 0.000 1.063 148 R HN 0.799 nan 8.270 nan 0.000 0.511 149 D N -0.872 119.648 120.400 0.200 0.000 2.317 149 D HA -0.081 4.558 4.640 -0.000 0.000 0.211 149 D C 0.305 176.814 176.300 0.348 0.000 0.966 149 D CA 0.507 54.622 54.000 0.192 0.000 0.876 149 D CB 0.089 40.953 40.800 0.106 0.000 0.927 149 D HN 0.510 nan 8.370 nan 0.000 0.519 150 T N -1.903 112.850 114.554 0.331 0.000 2.924 150 T HA 0.552 4.902 4.350 -0.000 0.000 0.291 150 T C 0.285 174.973 174.700 -0.020 0.000 1.045 150 T CA -0.766 61.464 62.100 0.217 0.000 1.015 150 T CB 2.115 71.037 68.868 0.090 0.000 1.103 150 T HN 0.115 nan 8.240 nan 0.000 0.496 151 V N 0.360 120.053 119.914 -0.368 0.000 2.740 151 V HA 0.437 4.557 4.120 -0.000 0.000 0.303 151 V C 0.433 176.360 176.094 -0.277 0.000 1.054 151 V CA -0.843 61.088 62.300 -0.614 0.000 1.106 151 V CB 0.167 31.615 31.823 -0.625 0.000 0.957 151 V HN 0.774 nan 8.190 nan 0.000 0.486 152 V N 5.463 125.231 119.914 -0.243 0.000 2.521 152 V HA 0.270 4.390 4.120 -0.000 0.000 0.286 152 V C 1.793 177.806 176.094 -0.135 0.000 1.034 152 V CA 1.014 63.235 62.300 -0.132 0.000 1.045 152 V CB 0.566 32.335 31.823 -0.090 0.000 0.974 152 V HN 1.209 nan 8.190 nan 0.000 0.480 153 G N 4.242 112.986 108.800 -0.095 0.000 2.501 153 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.220 153 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.220 153 G C 0.732 175.590 174.900 -0.069 0.000 1.114 153 G CA 0.995 46.048 45.100 -0.079 0.000 0.757 153 G HN 0.750 nan 8.290 nan 0.000 0.559 154 T N -2.615 111.901 114.554 -0.064 0.000 2.952 154 T HA 0.760 5.110 4.350 -0.000 0.000 0.286 154 T C -0.474 174.193 174.700 -0.056 0.000 1.024 154 T CA -0.884 61.187 62.100 -0.049 0.000 1.029 154 T CB 2.371 71.219 68.868 -0.034 0.000 1.094 154 T HN -0.050 nan 8.240 nan 0.000 0.515 155 M N 0.739 120.315 119.600 -0.040 0.000 2.484 155 M HA 0.564 5.043 4.480 -0.000 0.000 0.289 155 M C 0.402 176.690 176.300 -0.020 0.000 1.206 155 M CA -0.429 54.848 55.300 -0.038 0.000 0.892 155 M CB 2.523 35.100 32.600 -0.038 0.000 1.712 155 M HN 1.263 nan 8.290 nan 0.000 0.462 156 G N 2.257 111.045 108.800 -0.021 0.000 2.255 156 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.239 156 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.239 156 G C -0.008 174.890 174.900 -0.004 0.000 1.083 156 G CA -0.112 44.981 45.100 -0.012 0.000 0.826 156 G HN 0.914 nan 8.290 nan 0.000 0.493 157 L N -2.168 119.052 121.223 -0.005 0.000 3.677 157 L HA -0.196 4.144 4.340 -0.000 0.000 0.464 157 L C 0.624 177.496 176.870 0.002 0.000 1.278 157 L CA 1.363 56.205 54.840 0.002 0.000 0.806 157 L CB -0.946 41.118 42.059 0.008 0.000 1.610 157 L HN 0.459 nan 8.230 nan 0.000 0.867 158 K N 0.435 120.833 120.400 -0.003 0.000 2.267 158 K HA 0.792 5.112 4.320 -0.000 0.000 0.246 158 K C 0.234 176.829 176.600 -0.008 0.000 0.954 158 K CA 0.152 56.436 56.287 -0.004 0.000 0.824 158 K CB 1.651 34.148 32.500 -0.006 0.000 1.167 158 K HN 0.215 nan 8.250 nan 0.000 0.431 159 A N 0.910 123.725 122.820 -0.008 0.000 2.520 159 A HA 0.084 4.404 4.320 -0.000 0.000 0.245 159 A C 1.056 178.629 177.584 -0.020 0.000 1.072 159 A CA 0.627 52.656 52.037 -0.013 0.000 0.761 159 A CB -0.313 18.681 19.000 -0.011 0.000 1.004 159 A HN 0.887 nan 8.150 nan 0.000 0.499 160 T N -0.180 114.357 114.554 -0.027 0.000 3.035 160 T HA 0.397 4.747 4.350 -0.000 0.000 0.259 160 T C 1.418 176.097 174.700 -0.036 0.000 1.078 160 T CA 1.237 63.316 62.100 -0.035 0.000 1.132 160 T CB 0.083 68.926 68.868 -0.042 0.000 0.900 160 T HN 2.266 nan 8.240 nan 0.000 0.480 161 G N 1.276 110.054 108.800 -0.037 0.000 2.352 161 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.204 161 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.204 161 G C 0.245 175.118 174.900 -0.046 0.000 1.004 161 G CA -0.452 44.627 45.100 -0.035 0.000 0.648 161 G HN 0.574 nan 8.290 nan 0.000 0.491 162 R N 0.673 121.134 120.500 -0.064 0.000 2.490 162 R HA 0.721 5.061 4.340 -0.000 0.000 0.278 162 R C 0.486 176.724 176.300 -0.103 0.000 1.069 162 R CA 0.597 56.642 56.100 -0.091 0.000 1.080 162 R CB 0.632 30.858 30.300 -0.124 0.000 1.030 162 R HN 0.992 nan 8.270 nan 0.000 0.491 163 L N 0.834 121.992 121.223 -0.109 0.000 2.313 163 L HA 0.380 4.720 4.340 -0.000 0.000 0.268 163 L C 0.470 177.254 176.870 -0.144 0.000 1.010 163 L CA -1.093 53.690 54.840 -0.095 0.000 0.814 163 L CB 1.306 43.334 42.059 -0.052 0.000 1.304 163 L HN 0.892 nan 8.230 nan 0.000 0.441 164 C N 0.642 119.891 119.300 -0.085 0.000 2.676 164 C HA 0.462 4.921 4.460 -0.000 0.000 0.416 164 C C 2.037 177.035 174.990 0.014 0.000 1.299 164 C CA 0.779 59.778 59.018 -0.032 0.000 2.048 164 C CB 0.361 28.149 27.740 0.080 0.000 2.713 164 C HN 1.138 nan 8.230 nan 0.000 0.624 165 T N 1.151 115.770 114.554 0.109 0.000 3.044 165 T HA 0.280 4.629 4.350 -0.000 0.000 0.260 165 T C 0.329 175.104 174.700 0.124 0.000 1.019 165 T CA 0.559 62.722 62.100 0.105 0.000 0.921 165 T CB -0.759 68.176 68.868 0.112 0.000 1.053 165 T HN 0.992 nan 8.240 nan 0.000 0.533 166 V N 1.519 121.525 119.914 0.152 0.000 2.637 166 V HA 0.793 4.913 4.120 -0.000 0.000 0.296 166 V C 0.767 176.897 176.094 0.059 0.000 1.046 166 V CA -0.605 61.751 62.300 0.093 0.000 1.066 166 V CB 0.040 31.910 31.823 0.078 0.000 0.968 166 V HN 0.674 nan 8.190 nan 0.000 0.483 176 R N 0.251 120.766 120.500 0.025 0.000 3.863 176 R HA -0.026 4.314 4.340 -0.000 0.000 0.313 176 R C 0.825 177.129 176.300 0.005 0.000 1.202 176 R CA 2.246 58.352 56.100 0.009 0.000 0.852 176 R CB -3.062 27.241 30.300 0.005 0.000 1.292 176 R HN 2.373 nan 8.270 nan 0.000 0.519 177 G N 0.246 109.056 108.800 0.016 0.000 2.594 177 G HA2 0.399 4.359 3.960 -0.000 0.000 0.243 177 G HA3 0.399 4.359 3.960 -0.000 0.000 0.243 177 G C 0.290 175.191 174.900 0.001 0.000 1.229 177 G CA 0.104 45.214 45.100 0.016 0.000 0.843 177 G HN 1.125 nan 8.290 nan 0.000 0.578 178 E N 1.453 121.653 120.200 0.000 0.000 2.324 178 E HA 0.116 4.466 4.350 -0.000 0.000 0.271 178 E C -0.508 176.087 176.600 -0.009 0.000 1.028 178 E CA -0.295 56.099 56.400 -0.010 0.000 0.890 178 E CB 0.601 30.298 29.700 -0.006 0.000 1.004 178 E HN 0.261 nan 8.360 nan 0.000 0.431 179 L N 4.434 125.637 121.223 -0.034 0.000 2.281 179 L HA 0.389 4.729 4.340 -0.000 0.000 0.285 179 L C 0.619 177.479 176.870 -0.017 0.000 1.074 179 L CA -0.351 54.469 54.840 -0.033 0.000 0.817 179 L CB 0.636 42.631 42.059 -0.107 0.000 1.168 179 L HN 0.530 nan 8.230 nan 0.000 0.434 180 R N 0.938 121.442 120.500 0.007 0.000 2.778 180 R HA 0.318 4.658 4.340 -0.000 0.000 0.277 180 R C -0.805 175.502 176.300 0.012 0.000 0.977 180 R CA -0.938 55.166 56.100 0.005 0.000 0.950 180 R CB 1.892 32.199 30.300 0.011 0.000 1.165 180 R HN 0.700 nan 8.270 nan 0.000 0.474 181 D N -0.890 119.510 120.400 -0.001 0.000 2.361 181 D HA -0.017 4.623 4.640 -0.000 0.000 0.239 181 D C 0.674 176.979 176.300 0.008 0.000 1.200 181 D CA -0.373 53.624 54.000 -0.004 0.000 0.915 181 D CB 0.841 41.624 40.800 -0.028 0.000 1.170 181 D HN 0.574 nan 8.370 nan 0.000 0.444 182 T N -1.941 112.620 114.554 0.011 0.000 3.069 182 T HA 0.167 4.517 4.350 -0.000 0.000 0.252 182 T C 0.847 175.555 174.700 0.013 0.000 1.053 182 T CA -0.519 61.595 62.100 0.023 0.000 0.964 182 T CB -0.070 68.823 68.868 0.042 0.000 1.005 182 T HN 0.287 nan 8.240 nan 0.000 0.532 183 I N 3.031 123.595 120.570 -0.010 0.000 2.598 183 I HA 0.230 4.400 4.170 -0.000 0.000 0.284 183 I C 0.434 176.533 176.117 -0.030 0.000 1.140 183 I CA -1.092 60.193 61.300 -0.025 0.000 1.420 183 I CB -0.135 37.833 38.000 -0.054 0.000 1.387 183 I HN 0.294 nan 8.210 nan 0.000 0.553 184 L N 5.778 126.976 121.223 -0.042 0.000 2.312 184 L HA 0.320 4.659 4.340 -0.000 0.000 0.281 184 L C 0.720 177.505 176.870 -0.142 0.000 1.070 184 L CA -0.354 54.445 54.840 -0.068 0.000 0.805 184 L CB 1.124 43.149 42.059 -0.056 0.000 1.174 184 L HN 0.558 nan 8.230 nan 0.000 0.434 185 D N 1.199 121.537 120.400 -0.104 0.000 2.451 185 D HA 0.037 4.676 4.640 -0.000 0.000 0.259 185 D C 0.544 176.757 176.300 -0.144 0.000 1.201 185 D CA -0.246 53.683 54.000 -0.118 0.000 1.028 185 D CB 1.075 41.872 40.800 -0.005 0.000 1.095 185 D HN 0.400 nan 8.370 nan 0.000 0.539 186 W N 0.022 121.301 121.300 -0.034 0.000 2.342 186 W HA -0.145 4.515 4.660 -0.000 0.000 0.297 186 W C 2.571 179.059 176.519 -0.051 0.000 1.213 186 W CA 1.566 58.873 57.345 -0.064 0.000 1.251 186 W CB -0.089 29.323 29.460 -0.081 0.000 1.136 186 W HN 0.616 nan 8.180 nan 0.000 0.526 187 E N -0.062 120.250 120.200 0.187 0.000 2.230 187 E HA -0.049 4.300 4.350 -0.000 0.000 0.192 187 E C 0.506 177.145 176.600 0.064 0.000 0.987 187 E CA 0.842 57.306 56.400 0.107 0.000 0.841 187 E CB -0.552 29.195 29.700 0.079 0.000 0.783 187 E HN 0.084 nan 8.360 nan 0.000 0.481 188 D N 1.434 121.859 120.400 0.042 0.000 2.424 188 D HA 0.131 4.770 4.640 -0.000 0.000 0.244 188 D C 0.324 176.639 176.300 0.024 0.000 1.134 188 D CA 0.519 54.533 54.000 0.023 0.000 0.881 188 D CB 1.320 42.123 40.800 0.005 0.000 1.191 188 D HN 0.436 nan 8.370 nan 0.000 0.445 189 S N -0.219 115.498 115.700 0.030 0.000 2.601 189 S HA 0.488 4.958 4.470 -0.000 0.000 0.271 189 S C 0.653 175.278 174.600 0.042 0.000 1.305 189 S CA -1.163 57.059 58.200 0.036 0.000 1.022 189 S CB 0.965 64.185 63.200 0.033 0.000 0.940 189 S HN 0.477 nan 8.310 nan 0.000 0.525 190 L N 1.910 123.166 121.223 0.056 0.000 2.485 190 L HA 0.538 4.877 4.340 -0.000 0.000 0.275 190 L C -1.534 175.369 176.870 0.055 0.000 1.207 190 L CA -1.668 53.214 54.840 0.071 0.000 0.855 190 L CB -1.256 40.854 42.059 0.084 0.000 1.114 190 L HN 0.822 nan 8.230 nan 0.000 0.485 191 P HA 0.115 nan 4.420 nan 0.000 0.264 191 P C -0.268 177.058 177.300 0.043 0.000 1.193 191 P CA -0.123 63.006 63.100 0.047 0.000 0.763 191 P CB 0.722 32.452 31.700 0.051 0.000 0.810 192 D N 2.754 123.176 120.400 0.035 0.000 2.092 192 D HA -0.181 4.459 4.640 -0.000 0.000 0.193 192 D C 1.879 178.196 176.300 0.029 0.000 0.994 192 D CA 1.456 55.473 54.000 0.029 0.000 0.828 192 D CB -0.278 40.536 40.800 0.023 0.000 0.963 192 D HN 0.482 nan 8.370 nan 0.000 0.450 193 R N 0.579 121.099 120.500 0.034 0.000 2.070 193 R HA -0.154 4.185 4.340 -0.000 0.000 0.233 193 R C 1.592 177.923 176.300 0.053 0.000 1.137 193 R CA 1.900 58.023 56.100 0.038 0.000 0.945 193 R CB -0.124 30.201 30.300 0.042 0.000 0.845 193 R HN 0.105 nan 8.270 nan 0.000 0.430 194 D N 0.334 120.774 120.400 0.067 0.000 2.097 194 D HA -0.192 4.448 4.640 -0.000 0.000 0.195 194 D C 1.757 178.106 176.300 0.081 0.000 0.989 194 D CA 1.121 55.177 54.000 0.094 0.000 0.827 194 D CB -0.087 40.762 40.800 0.082 0.000 0.966 194 D HN 0.114 nan 8.370 nan 0.000 0.456 195 L N 0.582 121.837 121.223 0.053 0.000 2.056 195 L HA -0.015 4.325 4.340 -0.000 0.000 0.207 195 L C 2.034 178.911 176.870 0.012 0.000 1.078 195 L CA 1.485 56.348 54.840 0.038 0.000 0.749 195 L CB -0.726 41.355 42.059 0.036 0.000 0.901 195 L HN 0.027 nan 8.230 nan 0.000 0.433 196 A N -0.682 122.140 122.820 0.003 0.000 1.902 196 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 196 A C 2.245 179.788 177.584 -0.068 0.000 1.181 196 A CA 1.965 53.988 52.037 -0.024 0.000 0.623 196 A CB -0.837 18.155 19.000 -0.014 0.000 0.818 196 A HN 0.482 nan 8.150 nan 0.000 0.443 197 L N -0.931 120.248 121.223 -0.072 0.000 2.093 197 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 197 L C 3.062 179.685 176.870 -0.411 0.000 1.085 197 L CA 0.937 55.649 54.840 -0.213 0.000 0.755 197 L CB -0.461 41.559 42.059 -0.065 0.000 0.904 197 L HN 0.421 nan 8.230 nan 0.000 0.435 198 A N -0.208 122.530 122.820 -0.137 0.000 1.898 198 A HA -0.272 4.047 4.320 -0.000 0.000 0.216 198 A C 1.956 179.498 177.584 -0.070 0.000 1.181 198 A CA 2.115 54.131 52.037 -0.036 0.000 0.620 198 A CB -0.583 18.486 19.000 0.115 0.000 0.819 198 A HN 0.419 nan 8.150 nan 0.000 0.442 199 D N -0.791 119.571 120.400 -0.064 0.000 2.117 199 D HA -0.167 4.473 4.640 -0.000 0.000 0.198 199 D C 1.983 178.230 176.300 -0.087 0.000 0.982 199 D CA 1.409 55.378 54.000 -0.052 0.000 0.828 199 D CB -0.141 40.637 40.800 -0.036 0.000 0.967 199 D HN 0.592 nan 8.370 nan 0.000 0.464 200 E N -0.171 119.948 120.200 -0.135 0.000 2.038 200 E HA -0.247 4.103 4.350 -0.000 0.000 0.195 200 E C 1.994 178.491 176.600 -0.171 0.000 1.000 200 E CA 1.209 57.521 56.400 -0.146 0.000 0.803 200 E CB -0.212 29.387 29.700 -0.169 0.000 0.750 200 E HN 0.301 nan 8.360 nan 0.000 0.448 201 A N 0.581 123.226 122.820 -0.291 0.000 1.877 201 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 201 A C 2.390 179.917 177.584 -0.094 0.000 1.186 201 A CA 1.925 53.805 52.037 -0.261 0.000 0.620 201 A CB -0.586 18.103 19.000 -0.517 0.000 0.822 201 A HN 0.315 nan 8.150 nan 0.000 0.443 202 S N -0.657 115.016 115.700 -0.046 0.000 2.402 202 S HA -0.097 4.373 4.470 -0.000 0.000 0.229 202 S C 2.141 176.738 174.600 -0.005 0.000 1.021 202 S CA 1.209 59.429 58.200 0.034 0.000 0.974 202 S CB -0.192 63.063 63.200 0.091 0.000 0.800 202 S HN 0.569 nan 8.310 nan 0.000 0.484 203 R N 1.757 122.236 120.500 -0.034 0.000 2.127 203 R HA 0.241 4.581 4.340 -0.000 0.000 0.217 203 R C 1.675 177.956 176.300 -0.032 0.000 1.074 203 R CA 0.628 56.706 56.100 -0.036 0.000 0.991 203 R CB -0.906 29.368 30.300 -0.043 0.000 0.895 203 R HN 0.547 nan 8.270 nan 0.000 0.450 204 N N 0.297 118.974 118.700 -0.038 0.000 2.353 204 N HA 0.184 4.924 4.740 -0.000 0.000 0.185 204 N C 0.290 175.790 175.510 -0.017 0.000 1.098 204 N CA 0.399 53.431 53.050 -0.029 0.000 0.872 204 N CB 0.285 38.749 38.487 -0.039 0.000 0.970 204 N HN 0.329 nan 8.380 nan 0.000 0.467 205 A N 1.515 124.327 122.820 -0.013 0.000 2.388 205 A HA 0.132 4.452 4.320 -0.000 0.000 0.257 205 A C 0.742 178.323 177.584 -0.004 0.000 1.095 205 A CA -0.307 51.728 52.037 -0.003 0.000 0.791 205 A CB 0.354 19.356 19.000 0.003 0.000 1.029 205 A HN 0.193 nan 8.150 nan 0.000 0.489 206 D N 0.464 120.862 120.400 -0.002 0.000 2.369 206 D HA 0.221 4.861 4.640 -0.000 0.000 0.211 206 D C -0.214 176.081 176.300 -0.008 0.000 1.077 206 D CA 0.117 54.117 54.000 -0.001 0.000 0.842 206 D CB 0.141 40.946 40.800 0.008 0.000 0.947 206 D HN 0.245 nan 8.370 nan 0.000 0.509 207 L N 0.058 121.267 121.223 -0.022 0.000 2.562 207 L HA 0.451 4.791 4.340 -0.000 0.000 0.266 207 L C -1.700 175.122 176.870 -0.080 0.000 0.949 207 L CA -0.201 54.610 54.840 -0.049 0.000 0.879 207 L CB 2.400 44.421 42.059 -0.063 0.000 1.278 207 L HN -0.225 nan 8.230 nan 0.000 0.404 208 S N 5.520 121.187 115.700 -0.054 0.000 2.498 208 S HA 0.720 5.190 4.470 -0.000 0.000 0.317 208 S C -0.567 173.995 174.600 -0.062 0.000 1.090 208 S CA -0.315 57.881 58.200 -0.007 0.000 1.089 208 S CB 0.706 64.010 63.200 0.175 0.000 0.997 208 S HN 0.464 nan 8.310 nan 0.000 0.470 209 I N 3.467 123.898 120.570 -0.232 0.000 2.362 209 I HA 0.318 4.488 4.170 -0.000 0.000 0.289 209 I C 0.539 176.633 176.117 -0.039 0.000 0.994 209 I CA -0.488 60.646 61.300 -0.277 0.000 1.158 209 I CB 1.847 39.431 38.000 -0.693 0.000 1.315 209 I HN 0.507 nan 8.210 nan 0.000 0.451 210 T N 5.889 120.478 114.554 0.058 0.000 2.799 210 T HA 0.724 5.074 4.350 -0.000 0.000 0.286 210 T C -0.622 174.132 174.700 0.090 0.000 0.973 210 T CA -0.625 61.548 62.100 0.122 0.000 1.035 210 T CB 0.767 69.677 68.868 0.069 0.000 0.932 210 T HN 0.390 nan 8.240 nan 0.000 0.469 211 L N 3.409 124.703 121.223 0.118 0.000 2.372 211 L HA 0.626 4.965 4.340 -0.000 0.000 0.274 211 L C 1.154 178.053 176.870 0.047 0.000 0.988 211 L CA -0.975 53.911 54.840 0.077 0.000 0.833 211 L CB 1.610 43.727 42.059 0.097 0.000 1.236 211 L HN 1.093 nan 8.230 nan 0.000 0.410 212 G N 1.482 110.293 108.800 0.019 0.000 2.305 212 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.287 212 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.287 212 G C 0.140 175.070 174.900 0.049 0.000 1.036 212 G CA 0.877 45.988 45.100 0.019 0.000 0.887 212 G HN 0.643 nan 8.290 nan 0.000 0.505 213 T N -1.328 113.257 114.554 0.053 0.000 2.861 213 T HA 0.623 4.973 4.350 -0.000 0.000 0.287 213 T C 1.540 176.273 174.700 0.054 0.000 1.003 213 T CA 0.661 62.807 62.100 0.076 0.000 0.977 213 T CB 1.281 70.204 68.868 0.091 0.000 0.996 213 T HN 0.936 nan 8.240 nan 0.000 0.448 214 S N 4.221 119.962 115.700 0.070 0.000 2.489 214 S HA 0.066 4.536 4.470 -0.000 0.000 0.228 214 S C 1.342 175.952 174.600 0.016 0.000 0.995 214 S CA 0.446 58.674 58.200 0.046 0.000 0.934 214 S CB -0.935 62.311 63.200 0.076 0.000 0.771 214 S HN 0.934 nan 8.310 nan 0.000 0.522 215 L N -0.223 121.023 121.223 0.039 0.000 3.843 215 L HA -0.269 4.070 4.340 -0.000 0.000 0.411 215 L C 1.366 178.228 176.870 -0.013 0.000 1.205 215 L CA 0.856 55.714 54.840 0.031 0.000 0.945 215 L CB -2.192 39.891 42.059 0.040 0.000 1.929 215 L HN 0.429 nan 8.230 nan 0.000 0.934 216 Q N -0.331 119.485 119.800 0.026 0.000 2.354 216 Q HA 0.171 4.511 4.340 -0.000 0.000 0.203 216 Q C 0.712 176.755 176.000 0.072 0.000 0.933 216 Q CA 0.327 56.145 55.803 0.025 0.000 0.901 216 Q CB 0.726 29.493 28.738 0.048 0.000 1.007 216 Q HN 0.413 nan 8.270 nan 0.000 0.495 217 I N 3.048 123.685 120.570 0.111 0.000 2.325 217 I HA 0.140 4.310 4.170 -0.000 0.000 0.291 217 I C 0.296 176.495 176.117 0.136 0.000 1.019 217 I CA -0.136 61.245 61.300 0.136 0.000 1.302 217 I CB 0.834 38.922 38.000 0.147 0.000 1.401 217 I HN 0.170 nan 8.210 nan 0.000 0.485 218 R N 7.999 128.570 120.500 0.119 0.000 2.457 218 R HA 0.552 4.892 4.340 -0.000 0.000 0.284 218 R C -1.975 174.389 176.300 0.108 0.000 1.024 218 R CA -1.246 54.918 56.100 0.106 0.000 1.025 218 R CB 0.464 30.815 30.300 0.085 0.000 1.063 218 R HN 0.320 nan 8.270 nan 0.000 0.493 219 P HA 0.083 nan 4.420 nan 0.000 0.245 219 P C 0.422 177.761 177.300 0.064 0.000 1.206 219 P CA 0.182 63.321 63.100 0.066 0.000 0.781 219 P CB 0.405 32.134 31.700 0.047 0.000 0.994 220 S N 0.954 116.711 115.700 0.095 0.000 2.365 220 S HA -0.125 4.344 4.470 -0.000 0.000 0.225 220 S C 2.219 176.849 174.600 0.051 0.000 1.039 220 S CA 1.789 60.033 58.200 0.072 0.000 1.033 220 S CB -1.265 61.994 63.200 0.099 0.000 0.887 220 S HN 0.412 nan 8.310 nan 0.000 0.447 221 G N 1.743 110.598 108.800 0.091 0.000 2.471 221 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.219 221 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.219 221 G C 1.223 176.207 174.900 0.139 0.000 1.125 221 G CA 0.426 45.600 45.100 0.123 0.000 0.775 221 G HN 0.419 nan 8.290 nan 0.000 0.548 222 N N 0.140 118.870 118.700 0.050 0.000 2.424 222 N HA 0.104 4.843 4.740 -0.000 0.000 0.178 222 N C 2.142 177.559 175.510 -0.155 0.000 1.060 222 N CA 0.036 53.028 53.050 -0.097 0.000 0.901 222 N CB 0.063 38.519 38.487 -0.052 0.000 0.979 222 N HN 0.267 nan 8.380 nan 0.000 0.451 223 L N 1.111 122.267 121.223 -0.113 0.000 2.042 223 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 223 L C -0.640 176.112 176.870 -0.197 0.000 1.076 223 L CA 1.493 56.271 54.840 -0.103 0.000 0.749 223 L CB -1.506 40.550 42.059 -0.006 0.000 0.893 223 L HN 0.074 nan 8.230 nan 0.000 0.432 224 P HA -0.129 nan 4.420 nan 0.000 0.225 224 P C 1.712 178.889 177.300 -0.204 0.000 1.148 224 P CA 1.139 63.995 63.100 -0.406 0.000 0.779 224 P CB 0.071 31.454 31.700 -0.529 0.000 0.780 225 L N -1.337 119.733 121.223 -0.255 0.000 2.313 225 L HA -0.014 4.326 4.340 -0.000 0.000 0.214 225 L C 2.372 179.128 176.870 -0.189 0.000 1.119 225 L CA 0.909 55.581 54.840 -0.280 0.000 0.809 225 L CB -0.959 40.830 42.059 -0.450 0.000 0.933 225 L HN -0.043 nan 8.230 nan 0.000 0.449 226 A N -0.104 122.633 122.820 -0.138 0.000 2.019 226 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 226 A C 2.344 179.890 177.584 -0.064 0.000 1.164 226 A CA 2.156 54.139 52.037 -0.090 0.000 0.644 226 A CB -0.689 18.274 19.000 -0.063 0.000 0.805 226 A HN 0.363 nan 8.150 nan 0.000 0.449 227 T N -0.318 114.206 114.554 -0.050 0.000 2.701 227 T HA -0.117 4.233 4.350 -0.000 0.000 0.263 227 T C 2.045 176.721 174.700 -0.040 0.000 1.040 227 T CA 1.752 63.835 62.100 -0.028 0.000 1.147 227 T CB -0.189 68.679 68.868 -0.000 0.000 0.865 227 T HN 0.467 nan 8.240 nan 0.000 0.426 228 K N 1.514 121.878 120.400 -0.059 0.000 2.152 228 K HA -0.082 4.237 4.320 -0.000 0.000 0.206 228 K C 2.278 178.844 176.600 -0.057 0.000 1.048 228 K CA 1.108 57.362 56.287 -0.055 0.000 0.933 228 K CB -0.123 32.334 32.500 -0.073 0.000 0.721 228 K HN 0.445 nan 8.250 nan 0.000 0.447 229 R N -0.884 119.570 120.500 -0.077 0.000 2.276 229 R HA 0.075 4.415 4.340 -0.000 0.000 0.203 229 R C 0.873 177.148 176.300 -0.042 0.000 1.017 229 R CA 0.572 56.633 56.100 -0.065 0.000 1.010 229 R CB 0.114 30.364 30.300 -0.083 0.000 0.900 229 R HN -0.068 nan 8.270 nan 0.000 0.469 230 R N 0.332 120.810 120.500 -0.036 0.000 2.427 230 R HA 0.175 4.515 4.340 -0.000 0.000 0.262 230 R C 0.485 176.775 176.300 -0.017 0.000 0.943 230 R CA 0.545 56.630 56.100 -0.025 0.000 1.081 230 R CB 1.154 31.439 30.300 -0.025 0.000 1.166 230 R HN 0.575 nan 8.270 nan 0.000 0.534 231 G N 0.110 108.901 108.800 -0.015 0.000 2.175 231 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.244 231 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.244 231 G C 0.568 175.466 174.900 -0.004 0.000 0.982 231 G CA -0.041 45.054 45.100 -0.007 0.000 0.641 231 G HN 0.560 nan 8.290 nan 0.000 0.527 232 G N -0.637 108.158 108.800 -0.008 0.000 2.553 232 G HA2 0.586 4.546 3.960 -0.000 0.000 0.278 232 G HA3 0.586 4.546 3.960 -0.000 0.000 0.278 232 G C 0.102 175.000 174.900 -0.004 0.000 1.349 232 G CA -0.406 44.691 45.100 -0.006 0.000 1.037 232 G HN 0.514 nan 8.290 nan 0.000 0.508 233 R N -1.533 118.965 120.500 -0.005 0.000 2.803 233 R HA 0.572 4.912 4.340 -0.000 0.000 0.276 233 R C -1.461 174.833 176.300 -0.011 0.000 0.978 233 R CA -0.778 55.321 56.100 -0.002 0.000 0.939 233 R CB 2.026 32.328 30.300 0.003 0.000 1.179 233 R HN 0.322 nan 8.270 nan 0.000 0.472 234 L N 1.941 123.161 121.223 -0.005 0.000 2.381 234 L HA 0.509 4.849 4.340 -0.000 0.000 0.274 234 L C -1.497 175.367 176.870 -0.010 0.000 0.988 234 L CA -0.583 54.252 54.840 -0.009 0.000 0.824 234 L CB 2.190 44.250 42.059 0.002 0.000 1.263 234 L HN 0.332 nan 8.230 nan 0.000 0.410 235 V N 6.450 126.346 119.914 -0.031 0.000 2.448 235 V HA 0.531 4.650 4.120 -0.000 0.000 0.295 235 V C -0.131 175.943 176.094 -0.034 0.000 1.025 235 V CA -0.424 61.855 62.300 -0.036 0.000 0.859 235 V CB 1.644 33.433 31.823 -0.057 0.000 0.988 235 V HN 0.615 nan 8.190 nan 0.000 0.431 236 I N 4.829 125.377 120.570 -0.037 0.000 2.389 236 I HA 0.480 4.650 4.170 -0.000 0.000 0.288 236 I C -0.745 175.313 176.117 -0.098 0.000 0.999 236 I CA -0.755 60.515 61.300 -0.050 0.000 1.129 236 I CB 2.083 40.058 38.000 -0.043 0.000 1.288 236 I HN 0.293 nan 8.210 nan 0.000 0.444 237 V N 5.727 125.594 119.914 -0.078 0.000 2.326 237 V HA 0.509 4.629 4.120 -0.000 0.000 0.281 237 V C -0.535 175.491 176.094 -0.113 0.000 1.015 237 V CA -0.468 61.773 62.300 -0.098 0.000 0.823 237 V CB 1.145 32.950 31.823 -0.030 0.000 1.009 237 V HN 0.763 nan 8.190 nan 0.000 0.436 238 N N 2.671 121.248 118.700 -0.205 0.000 2.636 238 N HA 0.484 5.224 4.740 -0.000 0.000 0.261 238 N C 0.249 175.635 175.510 -0.206 0.000 1.195 238 N CA -0.704 52.244 53.050 -0.170 0.000 0.902 238 N CB 2.049 40.461 38.487 -0.124 0.000 1.627 238 N HN 0.336 nan 8.380 nan 0.000 0.491 239 L N 0.518 121.633 121.223 -0.180 0.000 2.044 239 L HA 0.103 4.443 4.340 -0.000 0.000 0.205 239 L C 0.839 177.629 176.870 -0.133 0.000 1.075 239 L CA 1.055 55.734 54.840 -0.269 0.000 0.747 239 L CB -0.153 41.661 42.059 -0.408 0.000 0.903 239 L HN 0.508 nan 8.230 nan 0.000 0.435 240 Q N -0.292 119.457 119.800 -0.084 0.000 2.256 240 Q HA 0.258 4.598 4.340 -0.000 0.000 0.232 240 Q C -2.212 173.816 176.000 0.047 0.000 0.965 240 Q CA -2.037 53.747 55.803 -0.032 0.000 0.908 240 Q CB 0.750 29.473 28.738 -0.025 0.000 1.209 240 Q HN -0.044 nan 8.270 nan 0.000 0.489 241 P HA 0.022 nan 4.420 nan 0.000 0.274 241 P C -0.837 176.476 177.300 0.023 0.000 1.231 241 P CA -0.162 62.986 63.100 0.079 0.000 0.790 241 P CB 0.699 32.421 31.700 0.037 0.000 0.951 242 T N -2.281 112.276 114.554 0.006 0.000 2.949 242 T HA 0.281 4.631 4.350 -0.000 0.000 0.287 242 T C 1.087 175.740 174.700 -0.078 0.000 1.034 242 T CA -0.622 61.458 62.100 -0.033 0.000 1.018 242 T CB 1.337 70.188 68.868 -0.028 0.000 1.135 242 T HN 0.106 nan 8.240 nan 0.000 0.532 243 K N -0.263 120.026 120.400 -0.185 0.000 2.103 243 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 243 K C 1.043 177.439 176.600 -0.340 0.000 1.048 243 K CA 1.475 57.563 56.287 -0.330 0.000 0.930 243 K CB -1.055 31.115 32.500 -0.550 0.000 0.716 243 K HN 0.831 nan 8.250 nan 0.000 0.444 244 H N -0.273 118.839 119.070 0.070 0.000 2.490 244 H HA 0.296 4.852 4.556 -0.000 0.000 0.285 244 H C 0.453 175.828 175.328 0.079 0.000 1.127 244 H CA -0.167 55.969 56.048 0.147 0.000 0.993 244 H CB 0.241 30.110 29.762 0.178 0.000 1.653 244 H HN 0.312 nan 8.280 nan 0.000 0.557 245 D N 1.521 121.962 120.400 0.068 0.000 2.149 245 D HA -0.150 4.489 4.640 -0.000 0.000 0.198 245 D C 2.511 178.811 176.300 0.000 0.000 0.990 245 D CA 1.356 55.375 54.000 0.033 0.000 0.839 245 D CB 0.213 41.026 40.800 0.022 0.000 0.948 245 D HN 0.515 nan 8.370 nan 0.000 0.460 246 R N 0.710 121.159 120.500 -0.084 0.000 2.148 246 R HA -0.109 4.231 4.340 -0.000 0.000 0.227 246 R C 1.910 178.084 176.300 -0.210 0.000 1.103 246 R CA 1.321 57.311 56.100 -0.183 0.000 0.983 246 R CB -1.524 28.602 30.300 -0.290 0.000 0.874 246 R HN 0.482 nan 8.270 nan 0.000 0.451 247 H N -0.411 118.685 119.070 0.043 0.000 2.548 247 H HA 0.407 4.962 4.556 -0.000 0.000 0.265 247 H C 0.770 176.104 175.328 0.011 0.000 0.969 247 H CA 0.334 56.394 56.048 0.020 0.000 1.155 247 H CB -0.177 29.588 29.762 0.005 0.000 1.394 247 H HN 0.604 nan 8.280 nan 0.000 0.570 248 A N 1.206 124.086 122.820 0.101 0.000 2.401 248 A HA 0.083 4.403 4.320 -0.000 0.000 0.259 248 A C 0.391 177.998 177.584 0.038 0.000 1.103 248 A CA -0.311 51.760 52.037 0.057 0.000 0.789 248 A CB 0.259 19.280 19.000 0.035 0.000 1.035 248 A HN 0.171 nan 8.150 nan 0.000 0.491 249 D N 0.117 120.535 120.400 0.030 0.000 2.249 249 D HA 0.175 4.815 4.640 -0.000 0.000 0.205 249 D C -0.109 176.206 176.300 0.025 0.000 0.962 249 D CA 0.929 54.945 54.000 0.027 0.000 0.860 249 D CB 0.144 40.958 40.800 0.023 0.000 0.955 249 D HN 0.321 nan 8.370 nan 0.000 0.505 250 L N -0.095 121.139 121.223 0.019 0.000 2.470 250 L HA 0.483 4.822 4.340 -0.000 0.000 0.268 250 L C -1.590 175.280 176.870 0.000 0.000 0.964 250 L CA -0.841 54.010 54.840 0.018 0.000 0.839 250 L CB 1.832 43.904 42.059 0.021 0.000 1.276 250 L HN -0.335 nan 8.230 nan 0.000 0.403 251 R N 4.982 125.483 120.500 0.002 0.000 2.360 251 R HA 0.726 5.066 4.340 -0.000 0.000 0.318 251 R C -1.690 174.576 176.300 -0.058 0.000 0.950 251 R CA -0.350 55.724 56.100 -0.044 0.000 0.837 251 R CB 0.812 31.111 30.300 -0.003 0.000 1.165 251 R HN 0.654 nan 8.270 nan 0.000 0.458 252 I N 4.299 124.783 120.570 -0.144 0.000 2.362 252 I HA 0.295 4.465 4.170 -0.000 0.000 0.289 252 I C -0.409 175.554 176.117 -0.256 0.000 0.994 252 I CA -0.832 60.406 61.300 -0.104 0.000 1.158 252 I CB 1.674 39.651 38.000 -0.040 0.000 1.315 252 I HN 0.622 nan 8.210 nan 0.000 0.451 253 H N 4.707 123.750 119.070 -0.044 0.000 2.690 253 H HA 0.701 5.257 4.556 -0.000 0.000 0.280 253 H C 0.269 175.530 175.328 -0.111 0.000 1.138 253 H CA -0.148 55.833 56.048 -0.111 0.000 1.241 253 H CB 1.132 30.818 29.762 -0.126 0.000 1.394 253 H HN 0.834 nan 8.280 nan 0.000 0.489 254 G N 0.974 109.725 108.800 -0.082 0.000 2.495 254 G HA2 0.143 4.103 3.960 -0.000 0.000 0.294 254 G HA3 0.143 4.103 3.960 -0.000 0.000 0.294 254 G C -1.795 173.024 174.900 -0.135 0.000 1.397 254 G CA -0.978 44.078 45.100 -0.074 0.000 0.790 254 G HN 0.230 nan 8.290 nan 0.000 0.486 255 Y N 0.993 121.337 120.300 0.074 0.000 2.465 255 Y HA 0.242 4.792 4.550 -0.000 0.000 0.331 255 Y C 2.146 178.049 175.900 0.004 0.000 1.102 255 Y CA 0.391 58.514 58.100 0.038 0.000 1.358 255 Y CB 1.323 39.813 38.460 0.050 0.000 1.213 255 Y HN 0.458 nan 8.280 nan 0.000 0.525 256 V N -0.675 119.312 119.914 0.120 0.000 2.392 256 V HA -0.273 3.847 4.120 -0.000 0.000 0.249 256 V C 1.393 177.506 176.094 0.031 0.000 1.059 256 V CA 2.193 64.520 62.300 0.045 0.000 1.051 256 V CB -0.200 31.627 31.823 0.007 0.000 0.658 256 V HN 0.676 nan 8.190 nan 0.000 0.455 257 D N 0.153 120.579 120.400 0.044 0.000 2.117 257 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 257 D C 2.241 178.543 176.300 0.004 0.000 0.987 257 D CA 1.716 55.717 54.000 0.002 0.000 0.829 257 D CB -0.216 40.576 40.800 -0.014 0.000 0.961 257 D HN 0.694 nan 8.370 nan 0.000 0.460 258 E N 0.213 120.442 120.200 0.049 0.000 2.106 258 E HA -0.108 4.241 4.350 -0.000 0.000 0.192 258 E C 2.073 178.679 176.600 0.009 0.000 0.984 258 E CA 0.506 56.929 56.400 0.039 0.000 0.806 258 E CB 0.277 30.040 29.700 0.105 0.000 0.750 258 E HN 0.032 nan 8.360 nan 0.000 0.458 259 V N 1.206 121.133 119.914 0.022 0.000 2.307 259 V HA -0.273 3.847 4.120 -0.000 0.000 0.245 259 V C 2.460 178.529 176.094 -0.042 0.000 1.045 259 V CA 1.389 63.687 62.300 -0.003 0.000 1.024 259 V CB -0.356 31.477 31.823 0.016 0.000 0.651 259 V HN 0.365 nan 8.190 nan 0.000 0.449 260 M N -0.387 119.190 119.600 -0.039 0.000 2.175 260 M HA -0.102 4.378 4.480 -0.000 0.000 0.264 260 M C 2.266 178.507 176.300 -0.099 0.000 1.063 260 M CA 1.712 56.972 55.300 -0.066 0.000 1.119 260 M CB -1.687 30.869 32.600 -0.072 0.000 1.377 260 M HN 0.384 nan 8.290 nan 0.000 0.415 261 T N 0.325 114.824 114.554 -0.091 0.000 2.708 261 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 261 T C 2.031 176.624 174.700 -0.178 0.000 1.037 261 T CA 1.262 63.298 62.100 -0.107 0.000 1.146 261 T CB -0.166 68.656 68.868 -0.076 0.000 0.865 261 T HN 0.364 nan 8.240 nan 0.000 0.435 262 R N 0.178 120.550 120.500 -0.213 0.000 2.115 262 R HA 0.031 4.370 4.340 -0.000 0.000 0.230 262 R C 2.348 178.277 176.300 -0.618 0.000 1.111 262 R CA 0.779 56.636 56.100 -0.404 0.000 0.976 262 R CB -0.454 29.673 30.300 -0.287 0.000 0.870 262 R HN 0.227 nan 8.270 nan 0.000 0.445 263 L N 0.390 121.415 121.223 -0.331 0.000 2.027 263 L HA -0.137 4.203 4.340 -0.000 0.000 0.206 263 L C 1.996 178.728 176.870 -0.230 0.000 1.074 263 L CA 1.779 56.471 54.840 -0.246 0.000 0.745 263 L CB -0.262 41.730 42.059 -0.112 0.000 0.898 263 L HN 0.098 nan 8.230 nan 0.000 0.433 264 M N -0.687 118.801 119.600 -0.187 0.000 2.159 264 M HA -0.217 4.263 4.480 -0.000 0.000 0.263 264 M C 2.242 178.469 176.300 -0.121 0.000 1.063 264 M CA 1.580 56.800 55.300 -0.133 0.000 1.110 264 M CB -1.310 31.228 32.600 -0.103 0.000 1.374 264 M HN 0.441 nan 8.290 nan 0.000 0.411 265 E N -0.579 119.499 120.200 -0.204 0.000 2.106 265 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 265 E C 1.949 178.498 176.600 -0.084 0.000 0.984 265 E CA 1.096 57.398 56.400 -0.163 0.000 0.806 265 E CB 0.109 29.667 29.700 -0.237 0.000 0.750 265 E HN 0.479 nan 8.360 nan 0.000 0.458 266 H N -0.054 118.901 119.070 -0.192 0.000 2.389 266 H HA -0.037 4.519 4.556 -0.000 0.000 0.299 266 H C 1.982 177.348 175.328 0.063 0.000 1.081 266 H CA 0.944 56.841 56.048 -0.252 0.000 1.345 266 H CB -0.153 29.211 29.762 -0.663 0.000 1.393 266 H HN 0.223 nan 8.280 nan 0.000 0.520 267 L N -0.594 120.713 121.223 0.141 0.000 2.552 267 L HA 0.107 4.447 4.340 -0.000 0.000 0.227 267 L C 1.381 178.420 176.870 0.281 0.000 1.146 267 L CA 0.584 55.548 54.840 0.207 0.000 0.858 267 L CB -0.087 41.875 42.059 -0.163 0.000 0.969 267 L HN 0.385 nan 8.230 nan 0.000 0.451 268 G N 0.826 109.731 108.800 0.176 0.000 2.176 268 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.252 268 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.252 268 G C -0.058 174.899 174.900 0.094 0.000 1.024 268 G CA -0.047 45.140 45.100 0.145 0.000 0.755 268 G HN 0.242 nan 8.290 nan 0.000 0.507 269 L N -0.123 121.127 121.223 0.046 0.000 2.334 269 L HA 0.644 4.984 4.340 -0.000 0.000 0.276 269 L C 0.094 176.962 176.870 -0.003 0.000 1.014 269 L CA -1.174 53.677 54.840 0.018 0.000 0.815 269 L CB 1.458 43.509 42.059 -0.013 0.000 1.268 269 L HN -0.031 nan 8.230 nan 0.000 0.428 270 E N 2.484 122.685 120.200 0.002 0.000 2.231 270 E HA 0.416 4.765 4.350 -0.000 0.000 0.277 270 E C -0.548 176.046 176.600 -0.009 0.000 0.999 270 E CA -0.598 55.800 56.400 -0.003 0.000 0.827 270 E CB 2.390 32.094 29.700 0.006 0.000 1.101 270 E HN 0.391 nan 8.360 nan 0.000 0.393 271 I N 5.064 125.626 120.570 -0.013 0.000 2.436 271 I HA 0.076 4.246 4.170 -0.000 0.000 0.289 271 I C -1.642 174.481 176.117 0.010 0.000 1.083 271 I CA -1.463 59.831 61.300 -0.010 0.000 1.372 271 I CB 0.339 38.327 38.000 -0.020 0.000 1.408 271 I HN 0.120 nan 8.210 nan 0.000 0.516 272 P HA 0.197 nan 4.420 nan 0.000 0.272 272 P C -0.597 176.742 177.300 0.065 0.000 1.223 272 P CA -0.478 62.645 63.100 0.037 0.000 0.784 272 P CB 0.852 32.576 31.700 0.039 0.000 0.923 273 A N 1.818 124.677 122.820 0.066 0.000 2.371 273 A HA 0.253 4.573 4.320 -0.000 0.000 0.257 273 A C -0.866 176.812 177.584 0.157 0.000 1.089 273 A CA -0.412 51.681 52.037 0.093 0.000 0.794 273 A CB -0.116 18.915 19.000 0.051 0.000 1.029 273 A HN 0.693 nan 8.150 nan 0.000 0.488 274 W N 1.111 122.399 121.300 -0.021 0.000 2.294 274 W HA 0.504 5.164 4.660 -0.000 0.000 0.314 274 W C 0.107 176.609 176.519 -0.028 0.000 1.044 274 W CA 0.109 57.438 57.345 -0.027 0.000 1.284 274 W CB 0.824 30.263 29.460 -0.034 0.000 1.231 274 W HN 0.761 nan 8.180 nan 0.000 0.419 275 D N 4.934 125.078 120.400 -0.425 0.000 2.894 275 D HA 0.480 5.120 4.640 -0.000 0.000 0.248 275 D C 0.774 176.629 176.300 -0.741 0.000 1.291 275 D CA 0.423 54.158 54.000 -0.442 0.000 0.840 275 D CB -0.255 40.400 40.800 -0.242 0.000 1.044 275 D HN 1.057 nan 8.370 nan 0.000 0.484 276 G N 0.606 108.506 108.800 -1.500 0.000 2.756 276 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.678 276 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.678 276 G C -2.922 171.250 174.900 -1.215 0.000 1.349 276 G CA -0.661 43.528 45.100 -1.519 0.000 0.847 276 G HN 0.388 nan 8.290 nan 0.000 0.548 277 P HA 0.491 nan 4.420 nan 0.000 0.267 277 P C -0.081 177.165 177.300 -0.090 0.000 1.209 277 P CA 0.314 63.403 63.100 -0.019 0.000 0.763 277 P CB 0.554 32.273 31.700 0.031 0.000 0.816 278 R N 1.932 122.426 120.500 -0.011 0.000 2.564 278 R HA 0.681 5.021 4.340 -0.000 0.000 0.284 278 R C -0.797 175.513 176.300 0.018 0.000 1.031 278 R CA -0.756 55.328 56.100 -0.025 0.000 0.904 278 R CB 1.628 31.893 30.300 -0.058 0.000 1.199 278 R HN 0.266 nan 8.270 nan 0.000 0.443 279 V N 2.923 122.838 119.914 0.002 0.000 2.370 279 V HA 0.637 4.757 4.120 -0.000 0.000 0.279 279 V C -1.099 174.996 176.094 0.001 0.000 1.029 279 V CA -0.525 61.782 62.300 0.011 0.000 0.870 279 V CB 1.447 33.274 31.823 0.007 0.000 0.984 279 V HN 0.565 nan 8.190 nan 0.000 0.451 280 L N 4.447 125.673 121.223 0.004 0.000 2.316 280 L HA 0.630 4.970 4.340 -0.000 0.000 0.280 280 L C 1.003 177.862 176.870 -0.019 0.000 1.006 280 L CA -0.066 54.763 54.840 -0.018 0.000 0.836 280 L CB 1.611 43.648 42.059 -0.038 0.000 1.221 280 L HN 0.754 nan 8.230 nan 0.000 0.418 281 E N 3.701 123.888 120.200 -0.022 0.000 2.046 281 E HA 0.042 4.392 4.350 -0.000 0.000 0.190 281 E C 0.070 176.655 176.600 -0.026 0.000 0.982 281 E CA 1.032 57.421 56.400 -0.018 0.000 0.800 281 E CB 0.194 29.881 29.700 -0.021 0.000 0.756 281 E HN 0.559 nan 8.360 nan 0.000 0.449 282 R N -0.259 120.219 120.500 -0.037 0.000 2.670 282 R HA 0.571 4.911 4.340 -0.000 0.000 0.289 282 R C -0.614 175.644 176.300 -0.069 0.000 0.965 282 R CA -0.558 55.517 56.100 -0.042 0.000 0.899 282 R CB 2.068 32.352 30.300 -0.028 0.000 1.173 282 R HN -0.025 nan 8.270 nan 0.000 0.456 283 A N 3.527 126.297 122.820 -0.084 0.000 2.477 283 A HA 0.272 4.592 4.320 -0.000 0.000 0.246 283 A C 0.034 177.572 177.584 -0.076 0.000 1.078 283 A CA -0.170 51.798 52.037 -0.114 0.000 0.770 283 A CB 0.196 19.122 19.000 -0.123 0.000 1.011 283 A HN 0.584 nan 8.150 nan 0.000 0.494 284 L N 2.533 123.708 121.223 -0.081 0.000 2.416 284 L HA 0.385 4.725 4.340 -0.000 0.000 0.262 284 L C -1.770 175.073 176.870 -0.045 0.000 1.093 284 L CA -1.874 52.933 54.840 -0.055 0.000 0.801 284 L CB 0.415 42.443 42.059 -0.053 0.000 1.191 284 L HN 0.495 nan 8.230 nan 0.000 0.459 285 P HA 0.100 nan 4.420 nan 0.000 0.269 285 P C -2.472 174.816 177.300 -0.019 0.000 1.209 285 P CA -0.818 62.270 63.100 -0.019 0.000 0.776 285 P CB -0.431 31.263 31.700 -0.011 0.000 0.876 286 P HA 0.042 nan 4.420 nan 0.000 0.265 286 P C -0.255 177.045 177.300 0.001 0.000 1.193 286 P CA 0.349 63.445 63.100 -0.007 0.000 0.765 286 P CB 0.536 32.241 31.700 0.008 0.000 0.823 287 L N 4.921 126.144 121.223 -0.001 0.000 2.466 287 L HA 0.284 4.624 4.340 -0.000 0.000 0.257 287 L C -1.706 175.177 176.870 0.022 0.000 1.189 287 L CA -2.007 52.836 54.840 0.006 0.000 0.813 287 L CB -0.275 41.784 42.059 0.000 0.000 1.118 287 L HN 0.259 nan 8.230 nan 0.000 0.471 288 P HA 0.131 nan 4.420 nan 0.000 0.268 288 P C -1.426 175.909 177.300 0.060 0.000 1.205 288 P CA -0.158 62.967 63.100 0.042 0.000 0.771 288 P CB 0.450 32.171 31.700 0.035 0.000 0.858 289 R N 1.909 122.463 120.500 0.089 0.000 2.807 289 R HA 0.773 5.113 4.340 -0.000 0.000 0.276 289 R C -2.730 173.673 176.300 0.171 0.000 0.979 289 R CA -2.170 54.013 56.100 0.137 0.000 0.928 289 R CB -0.272 30.129 30.300 0.168 0.000 1.191 289 R HN 0.163 nan 8.270 nan 0.000 0.471 290 P HA 0.170 nan 4.420 nan 0.000 0.269 290 P C -2.358 175.005 177.300 0.104 0.000 1.215 290 P CA -0.933 62.269 63.100 0.170 0.000 0.780 290 P CB 0.010 31.835 31.700 0.208 0.000 0.898 291 P HA 0.018 nan 4.420 nan 0.000 0.269 291 P C -0.498 176.537 177.300 -0.441 0.000 1.209 291 P CA 0.063 63.075 63.100 -0.147 0.000 0.776 291 P CB 0.224 31.866 31.700 -0.096 0.000 0.876 292 T N 4.104 118.299 114.554 -0.598 0.000 2.870 292 T HA 0.253 4.603 4.350 -0.000 0.000 0.300 292 T C -1.791 172.536 174.700 -0.622 0.000 0.989 292 T CA -0.424 61.076 62.100 -1.000 0.000 1.139 292 T CB -0.675 67.863 68.868 -0.550 0.000 0.920 292 T HN 0.389 nan 8.240 nan 0.000 0.537 293 P HA 0.433 nan 4.420 nan 0.000 0.272 293 P C 0.127 177.313 177.300 -0.190 0.000 1.230 293 P CA -0.528 62.397 63.100 -0.291 0.000 0.788 293 P CB 0.347 31.942 31.700 -0.174 0.000 0.949 294 K N 0.000 120.330 120.400 -0.116 0.000 2.780 294 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 294 K CA 0.000 56.240 56.287 -0.078 0.000 0.838 294 K CB 0.000 32.462 32.500 -0.063 0.000 1.064 294 K HN 0.000 nan 8.250 nan 0.000 0.543