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 1vpd_1_A DATA FIRST_RESID 4 DATA SEQUENCE KVGFIGLGIX GKPXSKNLLK AGYSLVVSDR NPEAIADVIA AGAETASTAK DATA SEQUENCE AIAEQCDVII TXLPNSPHVK EVALGENGII EGAKPGTVLI DXSSIAPLAS DATA SEQUENCE REISDALKAK GVEXLDAPVS GGEPKAIDGT LSVXVGGDKA IFDKYYDLXK DATA SEQUENCE AXAGSVVHTG DIGAGNVTKL ANQVIVALNI AAXSEALTLA TKAGVNPDLV DATA SEQUENCE YQAIRGGLAG STVLDAKAPX VXDRNFKPGF RIDLHIKDLA NALDTSHGVG DATA SEQUENCE AQLPLTAAVX EXXQALRADG HGNDDHSALA CYYEKLAKVE VTR 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.648 176.600 0.080 0.000 0.988 4 K CA 0.000 56.338 56.287 0.085 0.000 0.838 4 K CB 0.000 32.535 32.500 0.059 0.000 1.064 5 V N 1.955 121.921 119.914 0.087 0.000 2.417 5 V HA 0.497 4.617 4.120 0.001 0.000 0.291 5 V C 0.593 176.721 176.094 0.057 0.000 1.024 5 V CA -0.633 61.697 62.300 0.050 0.000 0.861 5 V CB 1.535 33.382 31.823 0.041 0.000 0.985 5 V HN 0.865 nan 8.190 nan 0.000 0.436 6 G N 3.069 111.879 108.800 0.017 0.000 2.444 6 G HA2 0.532 4.492 3.960 0.001 0.000 0.268 6 G HA3 0.532 4.492 3.960 0.001 0.000 0.268 6 G C -1.207 173.732 174.900 0.064 0.000 1.203 6 G CA -0.105 45.015 45.100 0.033 0.000 0.835 6 G HN 0.568 nan 8.290 nan 0.000 0.543 7 F N 2.007 121.935 119.950 -0.037 0.000 2.671 7 F HA 0.503 5.030 4.527 0.000 0.000 0.332 7 F C -0.586 175.198 175.800 -0.028 0.000 1.189 7 F CA -0.901 57.074 58.000 -0.041 0.000 0.988 7 F CB 1.457 40.433 39.000 -0.041 0.000 1.258 7 F HN 0.242 nan 8.300 nan 0.000 0.471 8 I N 5.355 125.983 120.570 0.096 0.000 2.410 8 I HA 0.683 4.853 4.170 0.001 0.000 0.286 8 I C -0.107 176.076 176.117 0.109 0.000 1.009 8 I CA -0.812 60.549 61.300 0.102 0.000 1.111 8 I CB 1.744 39.755 38.000 0.019 0.000 1.262 8 I HN 0.798 nan 8.210 nan 0.000 0.443 9 G N 6.442 115.343 108.800 0.168 0.000 2.992 9 G HA2 -0.076 3.884 3.960 0.001 0.000 0.677 9 G HA3 -0.076 3.884 3.960 0.001 0.000 0.677 9 G C -0.816 174.211 174.900 0.212 0.000 1.191 9 G CA -0.921 44.264 45.100 0.140 0.000 1.178 9 G HN 0.559 nan 8.290 nan 0.000 0.506 10 L N 2.518 123.809 121.223 0.112 0.000 3.100 10 L HA 0.465 4.806 4.340 0.001 0.000 0.259 10 L C 1.512 178.397 176.870 0.025 0.000 1.316 10 L CA 0.001 54.870 54.840 0.048 0.000 0.992 10 L CB 0.289 42.348 42.059 0.001 0.000 1.390 10 L HN 0.655 nan 8.230 nan 0.000 0.550 11 G N 0.003 108.827 108.800 0.041 0.000 2.582 11 G HA2 0.454 4.415 3.960 0.001 0.000 0.232 11 G HA3 0.454 4.415 3.960 0.001 0.000 0.232 11 G C 0.407 175.319 174.900 0.021 0.000 1.458 11 G CA -0.679 44.434 45.100 0.022 0.000 1.062 11 G HN 0.045 nan 8.290 nan 0.000 0.566 15 K N 1.229 121.596 120.400 -0.055 0.000 1.991 15 K HA 0.053 4.374 4.320 0.001 0.000 0.212 15 K C -1.095 175.418 176.600 -0.145 0.000 1.049 15 K CA 1.376 57.588 56.287 -0.125 0.000 0.932 15 K CB -0.716 31.745 32.500 -0.065 0.000 0.717 15 K HN 0.330 nan 8.250 nan 0.000 0.441 19 K N 1.719 121.994 120.400 -0.209 0.000 2.148 19 K HA 0.134 4.455 4.320 0.001 0.000 0.204 19 K C 1.405 177.971 176.600 -0.056 0.000 1.050 19 K CA 1.402 57.624 56.287 -0.108 0.000 0.942 19 K CB -0.269 32.180 32.500 -0.085 0.000 0.724 19 K HN 0.368 nan 8.250 nan 0.000 0.446 20 N N 1.176 119.847 118.700 -0.048 0.000 2.244 20 N HA -0.102 4.638 4.740 0.001 0.000 0.183 20 N C 1.790 177.322 175.510 0.038 0.000 1.016 20 N CA 0.912 53.959 53.050 -0.005 0.000 0.866 20 N CB -0.114 38.372 38.487 -0.001 0.000 0.980 20 N HN 0.158 nan 8.380 nan 0.000 0.430 21 L N 0.476 121.718 121.223 0.032 0.000 2.056 21 L HA -0.080 4.260 4.340 0.001 0.000 0.207 21 L C 2.178 179.158 176.870 0.182 0.000 1.078 21 L CA 0.715 55.631 54.840 0.126 0.000 0.749 21 L CB -0.400 41.687 42.059 0.048 0.000 0.901 21 L HN 0.114 nan 8.230 nan 0.000 0.433 22 L N -0.357 120.908 121.223 0.069 0.000 2.046 22 L HA -0.223 4.117 4.340 0.001 0.000 0.208 22 L C 2.643 179.538 176.870 0.041 0.000 1.077 22 L CA 1.371 56.242 54.840 0.052 0.000 0.747 22 L CB -0.474 41.586 42.059 0.001 0.000 0.896 22 L HN 0.199 nan 8.230 nan 0.000 0.432 23 K N 0.030 120.448 120.400 0.030 0.000 2.147 23 K HA -0.101 4.219 4.320 0.001 0.000 0.205 23 K C 1.946 178.560 176.600 0.024 0.000 1.049 23 K CA 1.260 57.558 56.287 0.019 0.000 0.936 23 K CB -0.156 32.351 32.500 0.012 0.000 0.722 23 K HN 0.282 nan 8.250 nan 0.000 0.446 24 A N 0.267 123.127 122.820 0.065 0.000 2.235 24 A HA 0.148 4.468 4.320 0.001 0.000 0.208 24 A C 1.337 178.874 177.584 -0.079 0.000 1.172 24 A CA 0.985 53.053 52.037 0.052 0.000 0.786 24 A CB -0.204 18.911 19.000 0.192 0.000 0.804 24 A HN 0.427 nan 8.150 nan 0.000 0.479 25 G N -2.605 106.158 108.800 -0.062 0.000 2.159 25 G HA2 -0.248 3.712 3.960 0.001 0.000 0.227 25 G HA3 -0.248 3.712 3.960 0.001 0.000 0.227 25 G C -0.067 174.715 174.900 -0.197 0.000 0.986 25 G CA 0.051 45.065 45.100 -0.143 0.000 0.651 25 G HN 0.389 nan 8.290 nan 0.000 0.523 26 Y N 1.621 121.927 120.300 0.010 0.000 2.336 26 Y HA 0.527 5.077 4.550 0.000 0.000 0.331 26 Y C 1.151 177.061 175.900 0.017 0.000 1.211 26 Y CA 0.202 58.314 58.100 0.021 0.000 1.346 26 Y CB 1.272 39.752 38.460 0.034 0.000 1.271 26 Y HN 0.100 nan 8.280 nan 0.000 0.538 27 S N 4.235 120.038 115.700 0.172 0.000 2.452 27 S HA 0.518 4.988 4.470 0.001 0.000 0.284 27 S C -0.518 174.152 174.600 0.116 0.000 1.171 27 S CA -0.765 57.498 58.200 0.106 0.000 1.064 27 S CB 0.099 63.342 63.200 0.071 0.000 0.967 27 S HN 0.389 nan 8.310 nan 0.000 0.484 28 L N 3.049 124.323 121.223 0.085 0.000 2.334 28 L HA 0.672 5.013 4.340 0.001 0.000 0.273 28 L C -0.825 176.081 176.870 0.060 0.000 1.013 28 L CA -1.043 53.846 54.840 0.081 0.000 0.816 28 L CB 1.714 43.810 42.059 0.062 0.000 1.278 28 L HN 0.302 nan 8.230 nan 0.000 0.431 29 V N 3.065 123.019 119.914 0.067 0.000 2.407 29 V HA 0.433 4.553 4.120 0.001 0.000 0.291 29 V C -0.043 176.094 176.094 0.072 0.000 1.018 29 V CA -0.686 61.646 62.300 0.054 0.000 0.842 29 V CB 1.824 33.672 31.823 0.042 0.000 0.996 29 V HN 0.544 nan 8.190 nan 0.000 0.426 30 V N 1.994 121.945 119.914 0.061 0.000 2.919 30 V HA 1.006 5.127 4.120 0.001 0.000 0.316 30 V C -0.319 175.812 176.094 0.062 0.000 1.077 30 V CA -0.326 62.022 62.300 0.081 0.000 0.977 30 V CB 2.092 33.940 31.823 0.040 0.000 1.039 30 V HN 0.821 nan 8.190 nan 0.000 0.441 31 S N 1.080 116.828 115.700 0.080 0.000 2.579 31 S HA 0.723 5.193 4.470 0.001 0.000 0.272 31 S C -1.587 173.054 174.600 0.068 0.000 1.141 31 S CA -0.226 58.009 58.200 0.058 0.000 0.843 31 S CB 1.910 65.138 63.200 0.047 0.000 1.122 31 S HN 1.309 nan 8.310 nan 0.000 0.468 32 D N -0.513 119.917 120.400 0.049 0.000 2.623 32 D HA 0.340 4.980 4.640 0.001 0.000 0.241 32 D C 0.866 177.190 176.300 0.039 0.000 1.241 32 D CA -0.580 53.449 54.000 0.049 0.000 0.788 32 D CB 0.957 41.782 40.800 0.042 0.000 1.413 32 D HN 0.498 nan 8.370 nan 0.000 0.429 33 R N 1.228 121.754 120.500 0.043 0.000 2.189 33 R HA -0.036 4.304 4.340 0.001 0.000 0.223 33 R C 0.146 176.462 176.300 0.027 0.000 1.092 33 R CA 0.562 56.685 56.100 0.039 0.000 0.989 33 R CB -0.337 29.994 30.300 0.052 0.000 0.876 33 R HN 0.168 nan 8.270 nan 0.000 0.457 34 N N 1.635 120.349 118.700 0.023 0.000 2.462 34 N HA 0.176 4.916 4.740 0.001 0.000 0.242 34 N C -2.078 173.439 175.510 0.012 0.000 1.010 34 N CA -2.801 50.259 53.050 0.015 0.000 0.939 34 N CB 1.818 40.312 38.487 0.012 0.000 1.127 34 N HN -0.157 nan 8.380 nan 0.000 0.509 35 P HA -0.109 nan 4.420 nan 0.000 0.218 35 P C 0.532 177.834 177.300 0.004 0.000 1.148 35 P CA 1.248 64.352 63.100 0.008 0.000 0.822 35 P CB 0.433 32.137 31.700 0.007 0.000 0.784 36 E N -0.412 119.789 120.200 0.003 0.000 2.106 36 E HA -0.118 4.233 4.350 0.001 0.000 0.192 36 E C 2.089 178.687 176.600 -0.004 0.000 0.984 36 E CA 1.077 57.477 56.400 -0.001 0.000 0.806 36 E CB -0.480 29.220 29.700 -0.000 0.000 0.750 36 E HN 0.184 nan 8.360 nan 0.000 0.458 37 A N 1.497 124.315 122.820 -0.003 0.000 1.877 37 A HA -0.173 4.148 4.320 0.001 0.000 0.216 37 A C 2.194 179.770 177.584 -0.013 0.000 1.186 37 A CA 1.047 53.079 52.037 -0.008 0.000 0.620 37 A CB -0.620 18.379 19.000 -0.002 0.000 0.822 37 A HN 0.124 nan 8.150 nan 0.000 0.443 38 I N -0.076 120.492 120.570 -0.004 0.000 2.163 38 I HA -0.331 3.840 4.170 0.001 0.000 0.243 38 I C 2.979 179.090 176.117 -0.011 0.000 1.085 38 I CA 1.226 62.523 61.300 -0.005 0.000 1.347 38 I CB -0.465 37.538 38.000 0.005 0.000 1.044 38 I HN 0.363 nan 8.210 nan 0.000 0.408 39 A N 0.376 123.191 122.820 -0.008 0.000 1.940 39 A HA -0.309 4.012 4.320 0.001 0.000 0.219 39 A C 1.999 179.575 177.584 -0.014 0.000 1.176 39 A CA 2.372 54.404 52.037 -0.008 0.000 0.631 39 A CB -0.724 18.273 19.000 -0.005 0.000 0.814 39 A HN 0.459 nan 8.150 nan 0.000 0.446 40 D N -0.547 119.842 120.400 -0.018 0.000 2.117 40 D HA -0.113 4.528 4.640 0.001 0.000 0.197 40 D C 1.777 178.057 176.300 -0.033 0.000 0.987 40 D CA 1.602 55.588 54.000 -0.023 0.000 0.829 40 D CB -0.071 40.714 40.800 -0.025 0.000 0.961 40 D HN 0.166 nan 8.370 nan 0.000 0.460 41 V N 1.187 121.075 119.914 -0.043 0.000 2.591 41 V HA -0.140 3.980 4.120 0.001 0.000 0.249 41 V C 2.499 178.568 176.094 -0.042 0.000 1.053 41 V CA 1.381 63.645 62.300 -0.060 0.000 1.068 41 V CB -0.645 31.122 31.823 -0.093 0.000 0.689 41 V HN 0.402 nan 8.190 nan 0.000 0.462 42 I N 0.043 120.597 120.570 -0.027 0.000 2.315 42 I HA -0.085 4.086 4.170 0.001 0.000 0.248 42 I C 2.393 178.501 176.117 -0.015 0.000 1.117 42 I CA 1.794 63.085 61.300 -0.016 0.000 1.404 42 I CB -0.731 37.264 38.000 -0.008 0.000 1.071 42 I HN 0.100 nan 8.210 nan 0.000 0.419 43 A N 1.331 124.141 122.820 -0.017 0.000 2.019 43 A HA 0.122 4.442 4.320 0.001 0.000 0.219 43 A C 2.407 179.981 177.584 -0.016 0.000 1.164 43 A CA 1.536 53.564 52.037 -0.014 0.000 0.644 43 A CB -0.832 18.159 19.000 -0.014 0.000 0.805 43 A HN 0.624 nan 8.150 nan 0.000 0.449 44 A N -2.199 120.607 122.820 -0.023 0.000 2.238 44 A HA 0.436 4.756 4.320 0.001 0.000 0.208 44 A C 1.596 179.169 177.584 -0.019 0.000 1.177 44 A CA 1.272 53.294 52.037 -0.024 0.000 0.804 44 A CB -0.492 18.486 19.000 -0.036 0.000 0.823 44 A HN 1.677 nan 8.150 nan 0.000 0.482 45 G N -2.524 106.267 108.800 -0.015 0.000 2.318 45 G HA2 0.232 4.192 3.960 0.001 0.000 0.172 45 G HA3 0.232 4.192 3.960 0.001 0.000 0.172 45 G C 0.394 175.292 174.900 -0.003 0.000 1.002 45 G CA -0.000 45.096 45.100 -0.007 0.000 0.697 45 G HN 1.304 nan 8.290 nan 0.000 0.483 46 A N 0.271 123.085 122.820 -0.010 0.000 2.332 46 A HA 0.706 5.026 4.320 0.001 0.000 0.258 46 A C 0.459 178.045 177.584 0.004 0.000 1.087 46 A CA 0.202 52.238 52.037 -0.002 0.000 0.802 46 A CB 0.435 19.425 19.000 -0.017 0.000 1.042 46 A HN 0.424 nan 8.150 nan 0.000 0.489 47 E N -0.714 119.494 120.200 0.014 0.000 2.330 47 E HA 0.564 4.915 4.350 0.001 0.000 0.256 47 E C -0.385 176.225 176.600 0.017 0.000 1.146 47 E CA -0.460 55.949 56.400 0.015 0.000 0.945 47 E CB 1.344 31.055 29.700 0.019 0.000 1.182 47 E HN 0.615 nan 8.360 nan 0.000 0.480 48 T N -1.134 113.430 114.554 0.017 0.000 2.841 48 T HA 0.699 5.049 4.350 0.001 0.000 0.296 48 T C -1.859 172.853 174.700 0.019 0.000 1.166 48 T CA -0.367 61.745 62.100 0.019 0.000 1.007 48 T CB 1.546 70.423 68.868 0.015 0.000 1.253 48 T HN 0.533 nan 8.240 nan 0.000 0.511 49 A N 0.704 123.536 122.820 0.020 0.000 2.566 49 A HA 0.701 5.022 4.320 0.001 0.000 0.292 49 A C 0.695 178.289 177.584 0.016 0.000 1.112 49 A CA -0.387 51.660 52.037 0.017 0.000 0.707 49 A CB 1.146 20.156 19.000 0.017 0.000 1.302 49 A HN 0.702 nan 8.150 nan 0.000 0.409 50 S N -0.208 115.499 115.700 0.013 0.000 2.527 50 S HA 0.156 4.627 4.470 0.001 0.000 0.222 50 S C 0.733 175.340 174.600 0.012 0.000 0.985 50 S CA 1.227 59.434 58.200 0.012 0.000 0.921 50 S CB -0.227 62.978 63.200 0.009 0.000 0.772 50 S HN 1.260 nan 8.310 nan 0.000 0.529 51 T N -2.682 111.879 114.554 0.012 0.000 2.843 51 T HA 0.736 5.086 4.350 0.001 0.000 0.302 51 T C 0.831 175.538 174.700 0.011 0.000 1.232 51 T CA -0.282 61.824 62.100 0.010 0.000 1.009 51 T CB 1.534 70.406 68.868 0.006 0.000 1.254 51 T HN -0.127 nan 8.240 nan 0.000 0.504 52 A N 1.010 123.836 122.820 0.009 0.000 1.933 52 A HA -0.034 4.287 4.320 0.001 0.000 0.218 52 A C 2.207 179.791 177.584 0.001 0.000 1.175 52 A CA 2.074 54.114 52.037 0.005 0.000 0.628 52 A CB -0.897 18.104 19.000 0.001 0.000 0.814 52 A HN 0.983 nan 8.150 nan 0.000 0.444 53 K N -0.131 120.270 120.400 0.001 0.000 2.032 53 K HA -0.124 4.197 4.320 0.001 0.000 0.209 53 K C 2.076 178.677 176.600 0.002 0.000 1.048 53 K CA 1.465 57.752 56.287 0.000 0.000 0.927 53 K CB -0.378 32.122 32.500 0.001 0.000 0.712 53 K HN 0.336 nan 8.250 nan 0.000 0.441 54 A N 1.190 124.013 122.820 0.005 0.000 1.969 54 A HA -0.070 4.250 4.320 0.001 0.000 0.218 54 A C 2.080 179.669 177.584 0.009 0.000 1.169 54 A CA 1.238 53.279 52.037 0.007 0.000 0.635 54 A CB -0.478 18.527 19.000 0.009 0.000 0.810 54 A HN 0.376 nan 8.150 nan 0.000 0.445 55 I N -0.266 120.310 120.570 0.010 0.000 2.226 55 I HA -0.285 3.886 4.170 0.001 0.000 0.245 55 I C 2.929 179.049 176.117 0.004 0.000 1.100 55 I CA 1.125 62.432 61.300 0.011 0.000 1.374 55 I CB -0.301 37.707 38.000 0.013 0.000 1.057 55 I HN 0.361 nan 8.210 nan 0.000 0.413 56 A N 0.252 123.071 122.820 -0.002 0.000 1.969 56 A HA -0.197 4.123 4.320 0.001 0.000 0.218 56 A C 2.143 179.727 177.584 0.000 0.000 1.169 56 A CA 1.413 53.447 52.037 -0.007 0.000 0.635 56 A CB -0.513 18.480 19.000 -0.010 0.000 0.810 56 A HN 0.437 nan 8.150 nan 0.000 0.445 57 E N -0.517 119.685 120.200 0.004 0.000 2.204 57 E HA -0.197 4.154 4.350 0.001 0.000 0.195 57 E C 1.926 178.532 176.600 0.011 0.000 0.990 57 E CA 1.320 57.724 56.400 0.007 0.000 0.821 57 E CB -0.082 29.622 29.700 0.007 0.000 0.750 57 E HN 0.763 nan 8.360 nan 0.000 0.477 58 Q N -1.102 118.705 119.800 0.012 0.000 2.378 58 Q HA 0.127 4.468 4.340 0.001 0.000 0.216 58 Q C -0.085 175.928 176.000 0.021 0.000 0.892 58 Q CA 0.057 55.870 55.803 0.017 0.000 0.931 58 Q CB 1.095 29.844 28.738 0.019 0.000 1.086 58 Q HN 0.139 nan 8.270 nan 0.000 0.528 59 C N 1.692 121.001 119.300 0.016 0.000 2.455 59 C HA 0.178 4.638 4.460 0.001 0.000 0.320 59 C C 0.823 175.820 174.990 0.011 0.000 1.226 59 C CA -0.981 58.047 59.018 0.018 0.000 1.569 59 C CB 1.400 29.145 27.740 0.008 0.000 2.200 59 C HN 0.522 nan 8.230 nan 0.000 0.491 60 D N 0.828 121.244 120.400 0.027 0.000 2.323 60 D HA -0.002 4.638 4.640 0.001 0.000 0.209 60 D C 0.391 176.687 176.300 -0.006 0.000 0.973 60 D CA 0.628 54.649 54.000 0.035 0.000 0.874 60 D CB 0.273 41.121 40.800 0.080 0.000 0.930 60 D HN 0.308 nan 8.370 nan 0.000 0.521 61 V N 0.002 119.882 119.914 -0.057 0.000 2.808 61 V HA 0.528 4.648 4.120 0.001 0.000 0.308 61 V C -1.727 174.267 176.094 -0.168 0.000 1.099 61 V CA -0.959 61.217 62.300 -0.207 0.000 0.920 61 V CB 2.158 33.717 31.823 -0.441 0.000 1.014 61 V HN -0.017 nan 8.190 nan 0.000 0.425 62 I N 6.676 127.126 120.570 -0.200 0.000 2.499 62 I HA 0.518 4.688 4.170 0.001 0.000 0.288 62 I C -0.510 175.458 176.117 -0.249 0.000 1.048 62 I CA -0.236 60.962 61.300 -0.170 0.000 1.062 62 I CB 2.054 39.983 38.000 -0.118 0.000 1.238 62 I HN 0.442 nan 8.210 nan 0.000 0.426 63 I N 5.255 125.626 120.570 -0.332 0.000 2.385 63 I HA 0.413 4.583 4.170 0.001 0.000 0.294 63 I C 0.491 176.295 176.117 -0.522 0.000 0.988 63 I CA -0.115 60.883 61.300 -0.503 0.000 1.265 63 I CB 1.601 39.118 38.000 -0.805 0.000 1.388 63 I HN 0.658 nan 8.210 nan 0.000 0.480 67 P HA -0.014 nan 4.420 nan 0.000 0.220 67 P C -0.726 176.535 177.300 -0.065 0.000 1.152 67 P CA 1.127 64.126 63.100 -0.168 0.000 0.812 67 P CB -0.042 31.451 31.700 -0.344 0.000 0.792 68 N N -3.425 115.266 118.700 -0.015 0.000 3.227 68 N HA 0.069 4.809 4.740 0.001 0.000 0.241 68 N C 0.563 176.126 175.510 0.089 0.000 1.480 68 N CA -0.139 52.944 53.050 0.055 0.000 0.886 68 N CB -0.236 38.299 38.487 0.079 0.000 1.406 68 N HN -0.238 nan 8.380 nan 0.000 0.514 69 S N -1.368 114.371 115.700 0.065 0.000 2.359 69 S HA -0.030 4.440 4.470 0.001 0.000 0.224 69 S C -1.030 173.604 174.600 0.057 0.000 1.035 69 S CA 1.662 59.892 58.200 0.050 0.000 1.018 69 S CB -1.428 61.791 63.200 0.030 0.000 0.876 69 S HN 0.552 nan 8.310 nan 0.000 0.448 70 P HA -0.083 nan 4.420 nan 0.000 0.216 70 P C 0.908 178.203 177.300 -0.008 0.000 1.150 70 P CA 1.652 64.758 63.100 0.010 0.000 0.843 70 P CB -0.234 31.458 31.700 -0.013 0.000 0.787 71 H N -1.488 117.579 119.070 -0.005 0.000 2.357 71 H HA -0.062 4.494 4.556 0.001 0.000 0.301 71 H C 1.861 177.184 175.328 -0.010 0.000 1.082 71 H CA 1.194 57.239 56.048 -0.006 0.000 1.342 71 H CB -0.984 28.776 29.762 -0.003 0.000 1.389 71 H HN -0.134 nan 8.280 nan 0.000 0.511 72 V N 0.867 120.851 119.914 0.117 0.000 2.343 72 V HA -0.243 3.877 4.120 0.001 0.000 0.247 72 V C 2.097 178.204 176.094 0.022 0.000 1.051 72 V CA 1.762 64.091 62.300 0.048 0.000 1.036 72 V CB -0.346 31.491 31.823 0.024 0.000 0.654 72 V HN 0.388 nan 8.190 nan 0.000 0.451 73 K N -0.095 120.315 120.400 0.017 0.000 2.063 73 K HA -0.258 4.063 4.320 0.001 0.000 0.208 73 K C 2.248 178.843 176.600 -0.008 0.000 1.048 73 K CA 1.907 58.194 56.287 0.001 0.000 0.928 73 K CB -0.173 32.326 32.500 -0.003 0.000 0.713 73 K HN 0.595 nan 8.250 nan 0.000 0.442 74 E N 0.715 120.906 120.200 -0.015 0.000 2.051 74 E HA -0.165 4.185 4.350 0.001 0.000 0.192 74 E C 1.905 178.499 176.600 -0.011 0.000 0.991 74 E CA 1.068 57.453 56.400 -0.026 0.000 0.799 74 E CB 0.173 29.838 29.700 -0.058 0.000 0.748 74 E HN 0.007 nan 8.360 nan 0.000 0.449 75 V N 0.849 120.765 119.914 0.003 0.000 2.358 75 V HA -0.199 3.921 4.120 0.001 0.000 0.246 75 V C 2.304 178.395 176.094 -0.005 0.000 1.047 75 V CA 1.797 64.100 62.300 0.005 0.000 1.035 75 V CB -0.393 31.440 31.823 0.016 0.000 0.658 75 V HN 0.465 nan 8.190 nan 0.000 0.452 76 A N -0.943 121.872 122.820 -0.008 0.000 1.935 76 A HA 0.112 4.432 4.320 0.001 0.000 0.214 76 A C 1.978 179.555 177.584 -0.012 0.000 1.178 76 A CA 1.182 53.210 52.037 -0.014 0.000 0.640 76 A CB -0.103 18.887 19.000 -0.017 0.000 0.825 76 A HN 0.497 nan 8.150 nan 0.000 0.447 77 L N -1.739 119.478 121.223 -0.010 0.000 2.781 77 L HA 0.283 4.624 4.340 0.001 0.000 0.245 77 L C 1.458 178.323 176.870 -0.009 0.000 1.118 77 L CA 0.023 54.857 54.840 -0.009 0.000 0.918 77 L CB 0.093 42.147 42.059 -0.008 0.000 1.246 77 L HN 0.369 nan 8.230 nan 0.000 0.526 78 G N -0.051 108.743 108.800 -0.011 0.000 2.525 78 G HA2 0.157 4.118 3.960 0.001 0.000 0.287 78 G HA3 0.157 4.118 3.960 0.001 0.000 0.287 78 G C -0.498 174.396 174.900 -0.010 0.000 1.350 78 G CA -0.375 44.718 45.100 -0.012 0.000 1.039 78 G HN 0.076 nan 8.290 nan 0.000 0.513 79 E N 0.189 120.383 120.200 -0.010 0.000 2.415 79 E HA -0.027 4.324 4.350 0.001 0.000 0.263 79 E C 0.057 176.653 176.600 -0.006 0.000 0.995 79 E CA 0.027 56.422 56.400 -0.008 0.000 0.915 79 E CB 0.096 29.791 29.700 -0.008 0.000 0.951 79 E HN 0.437 nan 8.360 nan 0.000 0.449 80 N N 1.863 120.560 118.700 -0.004 0.000 2.725 80 N HA -0.163 4.577 4.740 0.001 0.000 0.249 80 N C -0.235 175.274 175.510 -0.002 0.000 1.103 80 N CA 1.053 54.102 53.050 -0.002 0.000 0.707 80 N CB -1.404 37.083 38.487 -0.001 0.000 1.043 80 N HN 0.575 nan 8.380 nan 0.000 0.553 81 G N -0.331 108.466 108.800 -0.004 0.000 2.535 81 G HA2 0.570 4.531 3.960 0.001 0.000 0.303 81 G HA3 0.570 4.531 3.960 0.001 0.000 0.303 81 G C 1.468 176.364 174.900 -0.007 0.000 1.237 81 G CA -0.461 44.635 45.100 -0.006 0.000 0.986 81 G HN 0.122 nan 8.290 nan 0.000 0.494 82 I N -0.309 120.254 120.570 -0.011 0.000 2.194 82 I HA -0.220 3.950 4.170 0.001 0.000 0.246 82 I C 2.548 178.658 176.117 -0.012 0.000 1.093 82 I CA 1.194 62.485 61.300 -0.015 0.000 1.355 82 I CB -0.118 37.867 38.000 -0.024 0.000 1.046 82 I HN 0.445 nan 8.210 nan 0.000 0.413 83 I N 0.693 121.256 120.570 -0.011 0.000 2.454 83 I HA -0.276 3.894 4.170 0.001 0.000 0.254 83 I C 2.132 178.246 176.117 -0.005 0.000 1.156 83 I CA 1.564 62.859 61.300 -0.008 0.000 1.433 83 I CB -0.076 37.920 38.000 -0.007 0.000 1.082 83 I HN 0.277 nan 8.210 nan 0.000 0.432 84 E N -0.194 120.003 120.200 -0.005 0.000 2.358 84 E HA -0.044 4.306 4.350 0.001 0.000 0.195 84 E C 1.774 178.373 176.600 -0.001 0.000 1.010 84 E CA 0.776 57.175 56.400 -0.003 0.000 0.856 84 E CB 0.063 29.762 29.700 -0.002 0.000 0.795 84 E HN 0.625 nan 8.360 nan 0.000 0.504 85 G N 0.581 109.380 108.800 -0.002 0.000 2.944 85 G HA2 0.288 4.248 3.960 0.001 0.000 0.223 85 G HA3 0.288 4.248 3.960 0.001 0.000 0.223 85 G C 0.355 175.255 174.900 -0.001 0.000 1.071 85 G CA 0.101 45.200 45.100 -0.001 0.000 0.806 85 G HN 0.193 nan 8.290 nan 0.000 0.538 86 A N 1.438 124.256 122.820 -0.003 0.000 2.362 86 A HA 0.570 4.890 4.320 0.001 0.000 0.276 86 A C 0.582 178.166 177.584 0.001 0.000 1.153 86 A CA -0.533 51.502 52.037 -0.003 0.000 0.813 86 A CB 0.261 19.256 19.000 -0.009 0.000 1.081 86 A HN 0.395 nan 8.150 nan 0.000 0.507 87 K N 2.546 122.948 120.400 0.005 0.000 2.090 87 K HA 0.512 4.832 4.320 0.001 0.000 0.250 87 K C -2.859 173.747 176.600 0.009 0.000 1.004 87 K CA -1.736 54.556 56.287 0.008 0.000 0.919 87 K CB 0.174 32.680 32.500 0.010 0.000 1.045 87 K HN 0.258 nan 8.250 nan 0.000 0.471 88 P HA -0.031 nan 4.420 nan 0.000 0.264 88 P C 0.460 177.772 177.300 0.019 0.000 1.183 88 P CA 1.253 64.361 63.100 0.013 0.000 0.763 88 P CB 0.475 32.182 31.700 0.013 0.000 0.807 89 G N 1.424 110.238 108.800 0.023 0.000 2.213 89 G HA2 -0.217 3.743 3.960 0.001 0.000 0.236 89 G HA3 -0.217 3.743 3.960 0.001 0.000 0.236 89 G C 0.404 175.329 174.900 0.041 0.000 0.991 89 G CA 0.004 45.125 45.100 0.035 0.000 0.629 89 G HN 0.600 nan 8.290 nan 0.000 0.517 90 T N 1.038 115.605 114.554 0.022 0.000 2.932 90 T HA 0.436 4.786 4.350 0.001 0.000 0.312 90 T C 0.360 175.053 174.700 -0.011 0.000 1.071 90 T CA 0.582 62.686 62.100 0.006 0.000 1.128 90 T CB 2.057 70.920 68.868 -0.007 0.000 0.984 90 T HN 0.629 nan 8.240 nan 0.000 0.549 91 V N 3.960 123.840 119.914 -0.057 0.000 2.495 91 V HA 0.454 4.575 4.120 0.001 0.000 0.298 91 V C -0.358 175.636 176.094 -0.167 0.000 1.031 91 V CA -0.951 61.282 62.300 -0.111 0.000 0.871 91 V CB 1.662 33.367 31.823 -0.196 0.000 0.988 91 V HN 0.666 nan 8.190 nan 0.000 0.432 92 L N 6.561 127.707 121.223 -0.127 0.000 2.282 92 L HA 0.615 4.955 4.340 0.001 0.000 0.288 92 L C -0.461 176.317 176.870 -0.153 0.000 1.033 92 L CA 0.246 55.003 54.840 -0.138 0.000 0.807 92 L CB 0.953 42.958 42.059 -0.090 0.000 1.209 92 L HN 0.563 nan 8.230 nan 0.000 0.423 93 I N 5.084 125.533 120.570 -0.203 0.000 2.347 93 I HA 0.255 4.425 4.170 0.001 0.000 0.283 93 I C -0.188 175.825 176.117 -0.173 0.000 1.058 93 I CA -0.497 60.693 61.300 -0.182 0.000 1.202 93 I CB 0.846 38.704 38.000 -0.235 0.000 1.386 93 I HN 0.621 nan 8.210 nan 0.000 0.475 97 S N 2.123 117.818 115.700 -0.008 0.000 2.399 97 S HA 0.643 5.113 4.470 0.001 0.000 0.301 97 S C 0.132 174.739 174.600 0.012 0.000 1.093 97 S CA -0.582 57.617 58.200 -0.002 0.000 1.077 97 S CB -0.768 62.433 63.200 0.001 0.000 0.980 97 S HN 0.581 nan 8.310 nan 0.000 0.494 98 I N -0.687 119.888 120.570 0.008 0.000 3.174 98 I HA 0.887 5.058 4.170 0.001 0.000 0.313 98 I C -0.211 175.913 176.117 0.012 0.000 1.155 98 I CA -1.827 59.482 61.300 0.015 0.000 0.977 98 I CB 1.543 39.552 38.000 0.014 0.000 1.248 98 I HN 0.447 nan 8.210 nan 0.000 0.453 99 A N 3.593 126.421 122.820 0.014 0.000 2.546 99 A HA 0.320 4.641 4.320 0.001 0.000 0.243 99 A C -1.733 175.855 177.584 0.006 0.000 1.063 99 A CA -0.712 51.331 52.037 0.010 0.000 0.757 99 A CB -0.695 18.312 19.000 0.011 0.000 0.991 99 A HN 0.734 nan 8.150 nan 0.000 0.503 100 P HA -0.202 nan 4.420 nan 0.000 0.217 100 P C 1.600 178.902 177.300 0.003 0.000 1.151 100 P CA 1.046 64.147 63.100 0.001 0.000 0.849 100 P CB 0.040 31.739 31.700 -0.002 0.000 0.787 101 L N -0.472 120.754 121.223 0.004 0.000 2.079 101 L HA -0.131 4.209 4.340 0.001 0.000 0.210 101 L C 2.186 179.059 176.870 0.006 0.000 1.081 101 L CA 2.162 57.005 54.840 0.005 0.000 0.752 101 L CB -1.479 40.584 42.059 0.007 0.000 0.896 101 L HN -0.106 nan 8.230 nan 0.000 0.433 102 A N -1.389 121.435 122.820 0.007 0.000 1.898 102 A HA -0.164 4.157 4.320 0.001 0.000 0.216 102 A C 2.365 179.952 177.584 0.005 0.000 1.181 102 A CA 1.820 53.861 52.037 0.007 0.000 0.620 102 A CB -0.971 18.035 19.000 0.011 0.000 0.819 102 A HN 0.534 nan 8.150 nan 0.000 0.442 103 S N -0.248 115.454 115.700 0.005 0.000 2.365 103 S HA -0.208 4.262 4.470 0.001 0.000 0.225 103 S C 2.079 176.682 174.600 0.005 0.000 1.039 103 S CA 1.626 59.828 58.200 0.004 0.000 1.033 103 S CB -0.345 62.857 63.200 0.004 0.000 0.887 103 S HN 0.617 nan 8.310 nan 0.000 0.447 104 R N 0.886 121.390 120.500 0.006 0.000 2.075 104 R HA -0.045 4.295 4.340 0.001 0.000 0.232 104 R C 2.380 178.683 176.300 0.006 0.000 1.126 104 R CA 1.270 57.374 56.100 0.007 0.000 0.963 104 R CB -0.272 30.032 30.300 0.006 0.000 0.858 104 R HN 0.527 nan 8.270 nan 0.000 0.435 105 E N 0.623 120.826 120.200 0.005 0.000 2.051 105 E HA -0.175 4.176 4.350 0.001 0.000 0.192 105 E C 2.022 178.623 176.600 0.002 0.000 0.991 105 E CA 1.176 57.579 56.400 0.004 0.000 0.799 105 E CB -0.097 29.605 29.700 0.004 0.000 0.748 105 E HN 0.306 nan 8.360 nan 0.000 0.449 106 I N 0.556 121.127 120.570 0.002 0.000 2.252 106 I HA -0.254 3.916 4.170 0.001 0.000 0.245 106 I C 2.656 178.772 176.117 -0.001 0.000 1.102 106 I CA 0.711 62.011 61.300 -0.001 0.000 1.385 106 I CB -0.247 37.751 38.000 -0.003 0.000 1.064 106 I HN 0.062 nan 8.210 nan 0.000 0.414 107 S N 0.664 116.365 115.700 0.001 0.000 2.370 107 S HA -0.238 4.232 4.470 0.001 0.000 0.226 107 S C 1.745 176.348 174.600 0.005 0.000 1.033 107 S CA 1.960 60.162 58.200 0.004 0.000 1.011 107 S CB -0.297 62.908 63.200 0.010 0.000 0.852 107 S HN 0.372 nan 8.310 nan 0.000 0.457 108 D N 1.173 121.576 120.400 0.006 0.000 2.144 108 D HA 0.034 4.674 4.640 0.001 0.000 0.200 108 D C 2.222 178.525 176.300 0.004 0.000 0.978 108 D CA 1.267 55.270 54.000 0.006 0.000 0.833 108 D CB -0.648 40.155 40.800 0.006 0.000 0.961 108 D HN 0.495 nan 8.370 nan 0.000 0.470 109 A N 0.531 123.352 122.820 0.002 0.000 1.898 109 A HA -0.098 4.222 4.320 0.001 0.000 0.216 109 A C 2.368 179.952 177.584 -0.000 0.000 1.181 109 A CA 0.855 52.892 52.037 0.000 0.000 0.620 109 A CB -0.703 18.297 19.000 -0.001 0.000 0.819 109 A HN 0.201 nan 8.150 nan 0.000 0.442 110 L N -0.803 120.419 121.223 -0.001 0.000 2.093 110 L HA -0.141 4.199 4.340 0.001 0.000 0.208 110 L C 2.583 179.454 176.870 0.001 0.000 1.085 110 L CA 1.706 56.545 54.840 -0.003 0.000 0.755 110 L CB -0.363 41.692 42.059 -0.007 0.000 0.904 110 L HN 0.448 nan 8.230 nan 0.000 0.435 111 K N 0.635 121.038 120.400 0.004 0.000 2.147 111 K HA -0.183 4.137 4.320 0.001 0.000 0.205 111 K C 2.080 178.684 176.600 0.007 0.000 1.049 111 K CA 1.240 57.532 56.287 0.008 0.000 0.936 111 K CB -0.058 32.448 32.500 0.010 0.000 0.722 111 K HN 0.271 nan 8.250 nan 0.000 0.446 112 A N 1.053 123.876 122.820 0.005 0.000 2.019 112 A HA -0.111 4.209 4.320 0.001 0.000 0.219 112 A C 1.603 179.190 177.584 0.004 0.000 1.164 112 A CA 1.293 53.333 52.037 0.005 0.000 0.644 112 A CB -0.127 18.875 19.000 0.003 0.000 0.805 112 A HN 0.154 nan 8.150 nan 0.000 0.449 113 K N -1.427 118.976 120.400 0.004 0.000 2.387 113 K HA 0.196 4.516 4.320 0.001 0.000 0.198 113 K C 0.970 177.573 176.600 0.005 0.000 1.022 113 K CA 0.657 56.947 56.287 0.003 0.000 1.128 113 K CB 0.156 32.657 32.500 0.001 0.000 0.853 113 K HN 0.708 nan 8.250 nan 0.000 0.523 114 G N 1.285 110.089 108.800 0.007 0.000 2.143 114 G HA2 -0.225 3.735 3.960 0.001 0.000 0.249 114 G HA3 -0.225 3.735 3.960 0.001 0.000 0.249 114 G C 0.068 174.974 174.900 0.011 0.000 0.981 114 G CA 0.141 45.247 45.100 0.010 0.000 0.665 114 G HN 0.111 nan 8.290 nan 0.000 0.528 115 V N 1.555 121.472 119.914 0.006 0.000 2.407 115 V HA 0.491 4.611 4.120 0.001 0.000 0.278 115 V C 0.617 176.713 176.094 0.004 0.000 1.037 115 V CA -0.877 61.424 62.300 0.002 0.000 0.900 115 V CB 1.610 33.429 31.823 -0.007 0.000 0.983 115 V HN 0.339 nan 8.190 nan 0.000 0.459 119 D N 1.975 122.401 120.400 0.043 0.000 2.412 119 D HA 0.486 5.126 4.640 0.001 0.000 0.224 119 D C -0.161 176.163 176.300 0.040 0.000 1.093 119 D CA -0.379 53.635 54.000 0.022 0.000 0.850 119 D CB 2.164 42.973 40.800 0.016 0.000 1.046 119 D HN 0.584 nan 8.370 nan 0.000 0.507 120 A N 4.239 127.068 122.820 0.015 0.000 3.248 120 A HA 0.388 4.709 4.320 0.001 0.000 0.315 120 A C -2.386 175.194 177.584 -0.006 0.000 0.974 120 A CA -1.058 50.995 52.037 0.027 0.000 0.939 120 A CB 0.286 19.298 19.000 0.020 0.000 1.061 120 A HN 0.439 nan 8.150 nan 0.000 0.481 121 P HA 0.361 nan 4.420 nan 0.000 0.273 121 P C 0.101 177.385 177.300 -0.026 0.000 1.250 121 P CA 0.140 63.224 63.100 -0.026 0.000 0.793 121 P CB 1.200 32.883 31.700 -0.027 0.000 1.011 122 V N -3.183 116.703 119.914 -0.047 0.000 3.102 122 V HA 0.876 4.996 4.120 0.001 0.000 0.312 122 V C -0.681 175.366 176.094 -0.079 0.000 1.135 122 V CA -0.835 61.436 62.300 -0.048 0.000 1.022 122 V CB 1.735 33.534 31.823 -0.040 0.000 1.056 122 V HN 0.692 nan 8.190 nan 0.000 0.436 123 S N 0.285 115.946 115.700 -0.065 0.000 2.540 123 S HA 0.867 5.337 4.470 0.001 0.000 0.275 123 S C 0.256 174.821 174.600 -0.058 0.000 1.123 123 S CA 0.491 58.639 58.200 -0.086 0.000 0.907 123 S CB 1.421 64.578 63.200 -0.072 0.000 1.081 123 S HN 2.500 nan 8.310 nan 0.000 0.476 124 G N 1.528 110.289 108.800 -0.065 0.000 3.859 124 G HA2 0.405 4.365 3.960 0.001 0.000 0.220 124 G HA3 0.405 4.365 3.960 0.001 0.000 0.220 124 G C 0.919 175.806 174.900 -0.022 0.000 0.892 124 G CA 0.505 45.586 45.100 -0.032 0.000 0.858 124 G HN 1.982 nan 8.290 nan 0.000 0.625 125 G N 0.102 108.875 108.800 -0.045 0.000 2.795 125 G HA2 -0.008 3.952 3.960 0.001 0.000 0.664 125 G HA3 -0.008 3.952 3.960 0.001 0.000 0.664 125 G C 0.421 175.322 174.900 0.003 0.000 1.381 125 G CA 0.697 45.790 45.100 -0.013 0.000 0.853 125 G HN 0.802 nan 8.290 nan 0.000 0.545 126 E N 0.365 120.581 120.200 0.028 0.000 2.097 126 E HA -0.130 4.221 4.350 0.001 0.000 0.196 126 E C 0.034 176.645 176.600 0.018 0.000 1.000 126 E CA 1.868 58.284 56.400 0.027 0.000 0.804 126 E CB -0.432 29.293 29.700 0.041 0.000 0.740 126 E HN 0.367 nan 8.360 nan 0.000 0.454 127 P HA -0.167 nan 4.420 nan 0.000 0.216 127 P C 0.621 177.927 177.300 0.009 0.000 1.150 127 P CA 1.726 64.835 63.100 0.015 0.000 0.837 127 P CB 0.022 31.733 31.700 0.018 0.000 0.786 128 K N -1.067 119.337 120.400 0.007 0.000 2.314 128 K HA 0.162 4.483 4.320 0.001 0.000 0.198 128 K C 2.068 178.668 176.600 -0.000 0.000 1.045 128 K CA 0.736 57.025 56.287 0.003 0.000 0.988 128 K CB -0.299 32.201 32.500 0.001 0.000 0.783 128 K HN 0.010 nan 8.250 nan 0.000 0.484 129 A N 1.651 124.471 122.820 -0.000 0.000 1.902 129 A HA -0.135 4.185 4.320 0.001 0.000 0.217 129 A C 2.084 179.667 177.584 -0.001 0.000 1.181 129 A CA 1.222 53.260 52.037 0.001 0.000 0.623 129 A CB -0.493 18.510 19.000 0.006 0.000 0.818 129 A HN 0.137 nan 8.150 nan 0.000 0.443 130 I N 0.617 121.186 120.570 -0.001 0.000 2.179 130 I HA -0.219 3.951 4.170 0.001 0.000 0.242 130 I C 1.941 178.056 176.117 -0.003 0.000 1.088 130 I CA 1.795 63.093 61.300 -0.004 0.000 1.357 130 I CB -0.370 37.629 38.000 -0.002 0.000 1.051 130 I HN 0.530 nan 8.210 nan 0.000 0.409 131 D N 0.536 120.936 120.400 0.001 0.000 2.340 131 D HA 0.040 4.681 4.640 0.001 0.000 0.220 131 D C 1.404 177.706 176.300 0.003 0.000 1.039 131 D CA 0.663 54.664 54.000 0.002 0.000 0.866 131 D CB -0.060 40.743 40.800 0.005 0.000 0.913 131 D HN 0.355 nan 8.370 nan 0.000 0.523 132 G N 0.405 109.206 108.800 0.001 0.000 2.176 132 G HA2 -0.274 3.686 3.960 0.001 0.000 0.252 132 G HA3 -0.274 3.686 3.960 0.001 0.000 0.252 132 G C 0.710 175.610 174.900 0.000 0.000 1.024 132 G CA 0.783 45.884 45.100 0.001 0.000 0.755 132 G HN 0.693 nan 8.290 nan 0.000 0.507 133 T N -1.679 112.876 114.554 0.002 0.000 3.174 133 T HA 0.589 4.939 4.350 0.001 0.000 0.269 133 T C 1.056 175.756 174.700 0.001 0.000 1.017 133 T CA -0.329 61.773 62.100 0.004 0.000 0.899 133 T CB 0.304 69.177 68.868 0.008 0.000 1.077 133 T HN 0.464 nan 8.240 nan 0.000 0.552 134 L N 2.098 123.318 121.223 -0.004 0.000 2.529 134 L HA 0.169 4.509 4.340 0.001 0.000 0.287 134 L C 0.629 177.496 176.870 -0.005 0.000 1.241 134 L CA -0.044 54.791 54.840 -0.009 0.000 0.857 134 L CB 0.226 42.276 42.059 -0.014 0.000 1.113 134 L HN 0.213 nan 8.230 nan 0.000 0.504 135 S N 1.351 117.049 115.700 -0.004 0.000 2.525 135 S HA 0.537 5.007 4.470 0.001 0.000 0.278 135 S C -0.012 174.591 174.600 0.005 0.000 1.234 135 S CA -0.699 57.506 58.200 0.008 0.000 1.058 135 S CB 1.593 64.800 63.200 0.011 0.000 0.983 135 S HN 0.312 nan 8.310 nan 0.000 0.495 139 G N 0.648 109.527 108.800 0.131 0.000 2.454 139 G HA2 0.996 4.957 3.960 0.001 0.000 0.329 139 G HA3 0.996 4.957 3.960 0.001 0.000 0.329 139 G C 0.029 175.041 174.900 0.188 0.000 1.177 139 G CA 0.023 45.184 45.100 0.101 0.000 0.951 139 G HN 1.919 nan 8.290 nan 0.000 0.485 140 G N -0.079 108.854 108.800 0.221 0.000 2.315 140 G HA2 0.131 4.091 3.960 0.001 0.000 0.296 140 G HA3 0.131 4.091 3.960 0.001 0.000 0.296 140 G C -1.365 173.677 174.900 0.237 0.000 1.289 140 G CA -0.858 44.356 45.100 0.190 0.000 0.996 140 G HN 0.640 nan 8.290 nan 0.000 0.487 141 D N 0.461 120.945 120.400 0.140 0.000 2.425 141 D HA 0.250 4.890 4.640 0.001 0.000 0.247 141 D C 1.339 177.654 176.300 0.025 0.000 1.147 141 D CA -0.165 53.892 54.000 0.095 0.000 0.879 141 D CB 1.831 42.675 40.800 0.073 0.000 1.179 141 D HN 0.462 nan 8.370 nan 0.000 0.456 142 K N 3.004 123.383 120.400 -0.035 0.000 2.103 142 K HA -0.173 4.147 4.320 0.001 0.000 0.207 142 K C 1.663 178.254 176.600 -0.014 0.000 1.048 142 K CA 1.512 57.690 56.287 -0.181 0.000 0.930 142 K CB -0.368 32.081 32.500 -0.085 0.000 0.716 142 K HN 0.452 nan 8.250 nan 0.000 0.444 143 A N 0.567 123.398 122.820 0.018 0.000 1.933 143 A HA -0.109 4.211 4.320 0.001 0.000 0.218 143 A C 2.012 179.622 177.584 0.044 0.000 1.175 143 A CA 1.530 53.583 52.037 0.027 0.000 0.628 143 A CB -0.489 18.524 19.000 0.021 0.000 0.814 143 A HN 0.275 nan 8.150 nan 0.000 0.444 144 I N -1.627 118.992 120.570 0.082 0.000 2.286 144 I HA -0.135 4.035 4.170 0.001 0.000 0.245 144 I C 2.317 178.542 176.117 0.179 0.000 1.104 144 I CA 1.029 62.416 61.300 0.145 0.000 1.397 144 I CB -1.531 36.566 38.000 0.160 0.000 1.072 144 I HN 0.448 nan 8.210 nan 0.000 0.417 145 F N 2.737 122.679 119.950 -0.013 0.000 2.065 145 F HA -0.304 4.224 4.527 0.001 0.000 0.298 145 F C 2.214 178.033 175.800 0.032 0.000 1.112 145 F CA 2.059 60.045 58.000 -0.024 0.000 1.212 145 F CB -0.235 38.602 39.000 -0.271 0.000 0.975 145 F HN 0.093 nan 8.300 nan 0.000 0.476 146 D N 0.232 120.702 120.400 0.116 0.000 2.144 146 D HA -0.197 4.443 4.640 0.001 0.000 0.199 146 D C 2.174 178.421 176.300 -0.088 0.000 0.984 146 D CA 1.350 55.362 54.000 0.020 0.000 0.834 146 D CB -0.427 40.399 40.800 0.044 0.000 0.955 146 D HN 0.357 nan 8.370 nan 0.000 0.465 147 K N -0.514 119.803 120.400 -0.138 0.000 2.097 147 K HA -0.142 4.179 4.320 0.001 0.000 0.206 147 K C 0.834 177.115 176.600 -0.531 0.000 1.049 147 K CA 1.016 57.095 56.287 -0.348 0.000 0.933 147 K CB 0.022 32.246 32.500 -0.460 0.000 0.717 147 K HN 0.164 nan 8.250 nan 0.000 0.442 148 Y N -1.109 119.139 120.300 -0.087 0.000 2.584 148 Y HA 0.079 4.629 4.550 0.000 0.000 0.254 148 Y C 1.097 176.876 175.900 -0.203 0.000 1.177 148 Y CA -0.778 57.249 58.100 -0.122 0.000 1.216 148 Y CB -0.156 38.228 38.460 -0.126 0.000 1.172 148 Y HN 0.116 nan 8.280 nan 0.000 0.529 149 Y N 1.316 121.445 120.300 -0.285 0.000 2.097 149 Y HA -0.305 4.245 4.550 0.000 0.000 0.282 149 Y C 1.744 177.549 175.900 -0.159 0.000 1.152 149 Y CA 2.134 60.013 58.100 -0.369 0.000 1.136 149 Y CB -0.042 38.187 38.460 -0.386 0.000 0.975 149 Y HN 0.067 nan 8.280 nan 0.000 0.498 150 D N 0.550 120.965 120.400 0.026 0.000 2.144 150 D HA -0.130 4.511 4.640 0.001 0.000 0.199 150 D C 1.093 177.380 176.300 -0.021 0.000 0.984 150 D CA 0.888 54.905 54.000 0.028 0.000 0.834 150 D CB -0.711 40.177 40.800 0.146 0.000 0.955 150 D HN 0.287 nan 8.370 nan 0.000 0.465 157 G N -0.413 108.384 108.800 -0.004 0.000 2.603 157 G HA2 0.424 4.385 3.960 0.001 0.000 0.214 157 G HA3 0.424 4.385 3.960 0.001 0.000 0.214 157 G C 0.558 175.475 174.900 0.028 0.000 1.140 157 G CA 1.231 46.339 45.100 0.013 0.000 0.800 157 G HN 1.730 nan 8.290 nan 0.000 0.533 158 S N -1.061 114.654 115.700 0.025 0.000 2.543 158 S HA 0.527 4.997 4.470 0.001 0.000 0.273 158 S C -1.758 172.878 174.600 0.060 0.000 1.152 158 S CA -0.498 57.740 58.200 0.063 0.000 0.910 158 S CB 1.846 65.086 63.200 0.068 0.000 1.105 158 S HN 0.156 nan 8.310 nan 0.000 0.465 159 V N 4.693 124.682 119.914 0.126 0.000 2.447 159 V HA 0.614 4.734 4.120 0.001 0.000 0.292 159 V C -0.803 175.559 176.094 0.447 0.000 1.021 159 V CA -0.563 61.844 62.300 0.178 0.000 0.850 159 V CB 1.546 33.313 31.823 -0.093 0.000 1.005 159 V HN 0.723 nan 8.190 nan 0.000 0.426 160 V N 3.571 123.710 119.914 0.376 0.000 2.588 160 V HA 0.428 4.548 4.120 0.001 0.000 0.304 160 V C -0.615 175.580 176.094 0.168 0.000 1.042 160 V CA -0.815 61.656 62.300 0.285 0.000 0.877 160 V CB 2.031 33.934 31.823 0.134 0.000 0.996 160 V HN 0.931 nan 8.190 nan 0.000 0.425 161 H N 2.961 121.819 119.070 -0.354 0.000 2.742 161 H HA 0.387 4.944 4.556 0.001 0.000 0.302 161 H C 1.015 176.180 175.328 -0.272 0.000 1.069 161 H CA 0.485 56.156 56.048 -0.628 0.000 1.446 161 H CB 1.580 30.547 29.762 -1.326 0.000 1.462 161 H HN 0.774 nan 8.280 nan 0.000 0.499 162 T N 0.857 115.159 114.554 -0.421 0.000 3.010 162 T HA 0.478 4.829 4.350 0.001 0.000 0.257 162 T C 0.868 175.343 174.700 -0.375 0.000 1.020 162 T CA 0.210 62.126 62.100 -0.306 0.000 0.938 162 T CB 0.296 69.081 68.868 -0.138 0.000 1.049 162 T HN 0.754 nan 8.240 nan 0.000 0.522 163 G N 0.558 108.994 108.800 -0.606 0.000 2.351 163 G HA2 0.325 4.285 3.960 0.001 0.000 0.279 163 G HA3 0.325 4.285 3.960 0.001 0.000 0.279 163 G C -2.142 172.610 174.900 -0.247 0.000 1.297 163 G CA -0.698 44.168 45.100 -0.391 0.000 0.886 163 G HN 0.149 nan 8.290 nan 0.000 0.493 164 D N -0.401 119.944 120.400 -0.091 0.000 2.384 164 D HA 0.387 5.027 4.640 0.001 0.000 0.244 164 D C 0.806 177.113 176.300 0.012 0.000 1.251 164 D CA -0.172 53.828 54.000 -0.000 0.000 0.961 164 D CB 0.935 41.736 40.800 0.001 0.000 1.116 164 D HN 0.471 nan 8.370 nan 0.000 0.484 165 I N 0.139 120.732 120.570 0.038 0.000 2.826 165 I HA 0.148 4.318 4.170 0.001 0.000 0.295 165 I C 1.450 177.576 176.117 0.014 0.000 1.213 165 I CA 1.423 62.744 61.300 0.035 0.000 1.436 165 I CB -0.160 37.861 38.000 0.034 0.000 1.348 165 I HN 0.625 nan 8.210 nan 0.000 0.570 166 G N 4.470 113.277 108.800 0.012 0.000 2.254 166 G HA2 -0.268 3.692 3.960 0.001 0.000 0.225 166 G HA3 -0.268 3.692 3.960 0.001 0.000 0.225 166 G C 1.055 175.951 174.900 -0.007 0.000 1.003 166 G CA 0.324 45.425 45.100 0.002 0.000 0.622 166 G HN 1.279 nan 8.290 nan 0.000 0.507 167 A N 0.737 123.546 122.820 -0.018 0.000 2.015 167 A HA 0.413 4.733 4.320 0.001 0.000 0.219 167 A C 2.707 180.273 177.584 -0.030 0.000 1.163 167 A CA 2.157 54.171 52.037 -0.039 0.000 0.646 167 A CB -0.901 18.049 19.000 -0.083 0.000 0.806 167 A HN 1.623 nan 8.150 nan 0.000 0.448 168 G N 0.269 109.065 108.800 -0.007 0.000 2.459 168 G HA2 -0.285 3.676 3.960 0.001 0.000 0.217 168 G HA3 -0.285 3.676 3.960 0.001 0.000 0.217 168 G C 1.462 176.360 174.900 -0.002 0.000 1.183 168 G CA 1.000 46.105 45.100 0.008 0.000 0.776 168 G HN 0.534 nan 8.290 nan 0.000 0.552 169 N N 0.282 118.980 118.700 -0.003 0.000 2.244 169 N HA -0.075 4.665 4.740 0.001 0.000 0.183 169 N C 2.357 177.862 175.510 -0.008 0.000 1.016 169 N CA 0.916 53.962 53.050 -0.006 0.000 0.866 169 N CB -0.120 38.365 38.487 -0.002 0.000 0.980 169 N HN 0.183 nan 8.380 nan 0.000 0.430 170 V N 1.166 121.074 119.914 -0.011 0.000 2.343 170 V HA -0.199 3.921 4.120 0.001 0.000 0.247 170 V C 2.210 178.295 176.094 -0.014 0.000 1.051 170 V CA 1.708 64.000 62.300 -0.014 0.000 1.036 170 V CB -0.893 30.919 31.823 -0.019 0.000 0.654 170 V HN 0.327 nan 8.190 nan 0.000 0.451 171 T N -0.455 114.088 114.554 -0.017 0.000 2.746 171 T HA -0.218 4.132 4.350 0.001 0.000 0.267 171 T C 2.001 176.693 174.700 -0.013 0.000 1.039 171 T CA 1.745 63.835 62.100 -0.016 0.000 1.142 171 T CB -0.227 68.630 68.868 -0.018 0.000 0.866 171 T HN 0.304 nan 8.240 nan 0.000 0.444 172 K N 1.298 121.689 120.400 -0.015 0.000 2.147 172 K HA 0.079 4.400 4.320 0.001 0.000 0.205 172 K C 1.999 178.590 176.600 -0.014 0.000 1.049 172 K CA 1.060 57.334 56.287 -0.023 0.000 0.936 172 K CB -0.713 31.769 32.500 -0.030 0.000 0.722 172 K HN 0.328 nan 8.250 nan 0.000 0.446 173 L N -0.183 121.037 121.223 -0.004 0.000 2.017 173 L HA -0.153 4.187 4.340 0.001 0.000 0.208 173 L C 2.478 179.357 176.870 0.014 0.000 1.073 173 L CA 1.403 56.248 54.840 0.008 0.000 0.745 173 L CB -0.825 41.235 42.059 0.002 0.000 0.894 173 L HN 0.249 nan 8.230 nan 0.000 0.432 174 A N 0.215 123.037 122.820 0.004 0.000 1.908 174 A HA -0.278 4.042 4.320 0.001 0.000 0.218 174 A C 2.191 179.784 177.584 0.014 0.000 1.181 174 A CA 2.141 54.182 52.037 0.007 0.000 0.627 174 A CB -0.874 18.126 19.000 -0.001 0.000 0.818 174 A HN 0.530 nan 8.150 nan 0.000 0.445 175 N N -0.742 117.960 118.700 0.004 0.000 2.069 175 N HA -0.193 4.547 4.740 0.001 0.000 0.191 175 N C 1.696 177.220 175.510 0.023 0.000 1.031 175 N CA 1.701 54.751 53.050 0.001 0.000 0.852 175 N CB -0.170 38.302 38.487 -0.025 0.000 1.018 175 N HN 0.437 nan 8.380 nan 0.000 0.423 176 Q N 0.388 120.209 119.800 0.036 0.000 2.245 176 Q HA 0.020 4.360 4.340 0.001 0.000 0.201 176 Q C 2.290 178.435 176.000 0.241 0.000 0.955 176 Q CA 0.316 56.193 55.803 0.123 0.000 0.870 176 Q CB -0.335 28.449 28.738 0.077 0.000 0.945 176 Q HN 0.262 nan 8.270 nan 0.000 0.461 177 V N 1.173 121.160 119.914 0.121 0.000 2.255 177 V HA -0.260 3.861 4.120 0.001 0.000 0.247 177 V C 2.294 178.429 176.094 0.068 0.000 1.051 177 V CA 1.573 63.922 62.300 0.081 0.000 1.018 177 V CB -0.508 31.338 31.823 0.039 0.000 0.641 177 V HN 0.255 nan 8.190 nan 0.000 0.445 178 I N -0.551 120.052 120.570 0.056 0.000 2.179 178 I HA -0.211 3.960 4.170 0.001 0.000 0.242 178 I C 2.353 178.501 176.117 0.051 0.000 1.088 178 I CA 1.241 62.564 61.300 0.039 0.000 1.357 178 I CB -0.360 37.655 38.000 0.025 0.000 1.051 178 I HN 0.137 nan 8.210 nan 0.000 0.409 179 V N 0.944 120.913 119.914 0.091 0.000 2.295 179 V HA -0.312 3.808 4.120 0.001 0.000 0.246 179 V C 2.702 178.862 176.094 0.109 0.000 1.049 179 V CA 2.037 64.403 62.300 0.110 0.000 1.024 179 V CB -1.086 30.832 31.823 0.159 0.000 0.648 179 V HN 0.503 nan 8.190 nan 0.000 0.447 180 A N -0.227 122.678 122.820 0.143 0.000 1.883 180 A HA -0.176 4.144 4.320 0.001 0.000 0.217 180 A C 2.087 179.636 177.584 -0.058 0.000 1.186 180 A CA 1.900 53.879 52.037 -0.096 0.000 0.624 180 A CB -0.575 18.249 19.000 -0.294 0.000 0.822 180 A HN 0.417 nan 8.150 nan 0.000 0.444 181 L N 0.237 121.450 121.223 -0.017 0.000 2.093 181 L HA -0.094 4.247 4.340 0.001 0.000 0.208 181 L C 2.009 178.871 176.870 -0.013 0.000 1.085 181 L CA 1.595 56.428 54.840 -0.011 0.000 0.755 181 L CB -1.160 40.900 42.059 0.001 0.000 0.904 181 L HN 0.324 nan 8.230 nan 0.000 0.435 182 N N -0.378 118.315 118.700 -0.011 0.000 2.188 182 N HA -0.101 4.639 4.740 0.001 0.000 0.184 182 N C 1.951 177.438 175.510 -0.039 0.000 1.018 182 N CA 1.147 54.186 53.050 -0.019 0.000 0.858 182 N CB -0.174 38.306 38.487 -0.011 0.000 0.989 182 N HN 0.295 nan 8.380 nan 0.000 0.426 183 I N 0.554 121.091 120.570 -0.055 0.000 2.202 183 I HA -0.201 3.969 4.170 0.001 0.000 0.242 183 I C 2.227 178.311 176.117 -0.053 0.000 1.091 183 I CA 0.939 62.196 61.300 -0.072 0.000 1.368 183 I CB -0.315 37.613 38.000 -0.121 0.000 1.058 183 I HN 0.067 nan 8.210 nan 0.000 0.410 184 A N 0.989 123.794 122.820 -0.026 0.000 1.908 184 A HA -0.016 4.305 4.320 0.001 0.000 0.218 184 A C 1.768 179.294 177.584 -0.098 0.000 1.181 184 A CA 1.345 53.397 52.037 0.025 0.000 0.627 184 A CB -0.845 18.209 19.000 0.090 0.000 0.818 184 A HN 0.389 nan 8.150 nan 0.000 0.445 188 E N 2.197 121.832 120.200 -0.941 0.000 2.051 188 E HA -0.095 4.255 4.350 0.001 0.000 0.192 188 E C 1.991 178.423 176.600 -0.280 0.000 0.991 188 E CA 1.468 57.400 56.400 -0.779 0.000 0.799 188 E CB -0.186 29.244 29.700 -0.451 0.000 0.748 188 E HN 0.496 nan 8.360 nan 0.000 0.449 189 A N 0.743 123.446 122.820 -0.195 0.000 1.873 189 A HA -0.107 4.213 4.320 0.001 0.000 0.215 189 A C 2.208 179.752 177.584 -0.066 0.000 1.186 189 A CA 1.052 53.034 52.037 -0.092 0.000 0.616 189 A CB -0.614 18.349 19.000 -0.062 0.000 0.823 189 A HN 0.305 nan 8.150 nan 0.000 0.442 190 L N 0.085 121.262 121.223 -0.077 0.000 2.093 190 L HA -0.155 4.185 4.340 0.001 0.000 0.208 190 L C 3.008 179.861 176.870 -0.028 0.000 1.085 190 L CA 1.798 56.616 54.840 -0.037 0.000 0.755 190 L CB -0.966 41.074 42.059 -0.033 0.000 0.904 190 L HN 0.668 nan 8.230 nan 0.000 0.435 191 T N -1.614 112.911 114.554 -0.050 0.000 2.777 191 T HA -0.203 4.147 4.350 0.001 0.000 0.266 191 T C 1.844 176.549 174.700 0.008 0.000 1.040 191 T CA 1.018 63.115 62.100 -0.004 0.000 1.141 191 T CB -0.545 68.342 68.868 0.033 0.000 0.868 191 T HN 0.154 nan 8.240 nan 0.000 0.444 192 L N 2.190 123.410 121.223 -0.005 0.000 1.989 192 L HA 0.113 4.454 4.340 0.001 0.000 0.211 192 L C 2.853 179.727 176.870 0.007 0.000 1.071 192 L CA 2.107 56.952 54.840 0.007 0.000 0.749 192 L CB -1.338 40.722 42.059 0.001 0.000 0.890 192 L HN 0.348 nan 8.230 nan 0.000 0.431 193 A N -1.711 121.110 122.820 0.002 0.000 1.902 193 A HA -0.174 4.146 4.320 0.001 0.000 0.217 193 A C 2.243 179.834 177.584 0.011 0.000 1.181 193 A CA 2.196 54.238 52.037 0.007 0.000 0.623 193 A CB -1.220 17.784 19.000 0.008 0.000 0.818 193 A HN 0.549 nan 8.150 nan 0.000 0.443 194 T N -0.291 114.270 114.554 0.012 0.000 2.708 194 T HA -0.137 4.214 4.350 0.001 0.000 0.266 194 T C 2.041 176.751 174.700 0.016 0.000 1.037 194 T CA 1.837 63.946 62.100 0.016 0.000 1.146 194 T CB -0.183 68.697 68.868 0.019 0.000 0.865 194 T HN 0.455 nan 8.240 nan 0.000 0.435 195 K N 1.636 122.046 120.400 0.017 0.000 2.147 195 K HA 0.120 4.441 4.320 0.001 0.000 0.205 195 K C 1.904 178.512 176.600 0.013 0.000 1.049 195 K CA 1.040 57.337 56.287 0.016 0.000 0.936 195 K CB -0.442 32.069 32.500 0.020 0.000 0.722 195 K HN 0.298 nan 8.250 nan 0.000 0.446 196 A N -0.830 121.998 122.820 0.013 0.000 2.259 196 A HA 0.315 4.635 4.320 0.001 0.000 0.208 196 A C 1.168 178.758 177.584 0.010 0.000 1.201 196 A CA 0.634 52.677 52.037 0.011 0.000 0.824 196 A CB -0.527 18.479 19.000 0.010 0.000 0.838 196 A HN 0.451 nan 8.150 nan 0.000 0.485 197 G N -1.798 107.008 108.800 0.011 0.000 2.141 197 G HA2 -0.157 3.803 3.960 0.001 0.000 0.231 197 G HA3 -0.157 3.803 3.960 0.001 0.000 0.231 197 G C -0.012 174.895 174.900 0.011 0.000 0.984 197 G CA 0.055 45.162 45.100 0.011 0.000 0.660 197 G HN 0.806 nan 8.290 nan 0.000 0.525 198 V N 1.368 121.290 119.914 0.012 0.000 2.435 198 V HA 0.441 4.562 4.120 0.001 0.000 0.290 198 V C 0.680 176.784 176.094 0.017 0.000 1.030 198 V CA -1.215 61.092 62.300 0.013 0.000 0.881 198 V CB 1.786 33.616 31.823 0.012 0.000 0.983 198 V HN 0.414 nan 8.190 nan 0.000 0.445 199 N N 6.928 125.639 118.700 0.019 0.000 2.452 199 N HA 0.078 4.818 4.740 0.001 0.000 0.266 199 N C -1.492 174.037 175.510 0.032 0.000 1.209 199 N CA -1.061 52.003 53.050 0.023 0.000 0.929 199 N CB 1.854 40.354 38.487 0.023 0.000 1.063 199 N HN 0.362 nan 8.380 nan 0.000 0.472 200 P HA -0.086 nan 4.420 nan 0.000 0.223 200 P C 0.646 177.994 177.300 0.079 0.000 1.151 200 P CA 0.893 64.019 63.100 0.044 0.000 0.787 200 P CB 0.382 32.099 31.700 0.028 0.000 0.788 201 D N -0.016 120.428 120.400 0.074 0.000 2.144 201 D HA -0.103 4.537 4.640 0.001 0.000 0.200 201 D C 2.055 178.426 176.300 0.118 0.000 0.978 201 D CA 0.872 54.944 54.000 0.120 0.000 0.833 201 D CB -0.622 40.228 40.800 0.084 0.000 0.961 201 D HN 0.050 nan 8.370 nan 0.000 0.470 202 L N -0.416 120.845 121.223 0.064 0.000 2.093 202 L HA -0.115 4.226 4.340 0.001 0.000 0.208 202 L C 2.511 179.399 176.870 0.030 0.000 1.085 202 L CA 0.437 55.298 54.840 0.035 0.000 0.755 202 L CB -0.402 41.669 42.059 0.021 0.000 0.904 202 L HN 0.032 nan 8.230 nan 0.000 0.435 203 V N -0.612 119.333 119.914 0.050 0.000 2.261 203 V HA -0.344 3.776 4.120 0.001 0.000 0.246 203 V C 2.297 178.433 176.094 0.070 0.000 1.047 203 V CA 2.052 64.381 62.300 0.048 0.000 1.015 203 V CB -0.719 31.134 31.823 0.050 0.000 0.642 203 V HN 0.408 nan 8.190 nan 0.000 0.446 204 Y N 1.097 121.391 120.300 -0.011 0.000 2.097 204 Y HA -0.276 4.274 4.550 0.001 0.000 0.282 204 Y C 2.686 178.580 175.900 -0.010 0.000 1.152 204 Y CA 1.952 60.045 58.100 -0.012 0.000 1.136 204 Y CB -0.538 37.915 38.460 -0.012 0.000 0.975 204 Y HN 0.203 nan 8.280 nan 0.000 0.498 205 Q N 0.188 119.844 119.800 -0.240 0.000 2.135 205 Q HA -0.156 4.184 4.340 0.001 0.000 0.204 205 Q C 2.547 178.418 176.000 -0.214 0.000 0.981 205 Q CA 1.635 57.249 55.803 -0.316 0.000 0.856 205 Q CB -0.897 27.760 28.738 -0.135 0.000 0.902 205 Q HN 0.646 nan 8.270 nan 0.000 0.425 206 A N 0.867 123.618 122.820 -0.115 0.000 1.968 206 A HA -0.086 4.234 4.320 0.001 0.000 0.217 206 A C 1.941 179.480 177.584 -0.076 0.000 1.169 206 A CA 1.319 53.311 52.037 -0.076 0.000 0.638 206 A CB -0.452 18.526 19.000 -0.037 0.000 0.812 206 A HN 0.496 nan 8.150 nan 0.000 0.446 207 I N -2.730 117.792 120.570 -0.079 0.000 3.941 207 I HA 0.101 4.272 4.170 0.001 0.000 0.321 207 I C 1.955 178.032 176.117 -0.067 0.000 1.284 207 I CA 0.613 61.883 61.300 -0.050 0.000 1.226 207 I CB -0.133 37.861 38.000 -0.010 0.000 1.045 207 I HN 0.291 nan 8.210 nan 0.000 0.420 208 R N 1.890 122.301 120.500 -0.147 0.000 2.193 208 R HA 0.034 4.374 4.340 0.001 0.000 0.229 208 R C 1.800 178.050 176.300 -0.083 0.000 1.110 208 R CA 1.487 57.505 56.100 -0.137 0.000 0.988 208 R CB -0.848 29.237 30.300 -0.359 0.000 0.871 208 R HN 0.402 nan 8.270 nan 0.000 0.458 209 G N 0.113 108.862 108.800 -0.085 0.000 3.088 209 G HA2 0.224 4.185 3.960 0.001 0.000 0.217 209 G HA3 0.224 4.185 3.960 0.001 0.000 0.217 209 G C 0.449 175.328 174.900 -0.034 0.000 1.159 209 G CA 0.157 45.224 45.100 -0.056 0.000 0.760 209 G HN 0.461 nan 8.290 nan 0.000 0.550 210 G N -0.104 108.678 108.800 -0.031 0.000 2.782 210 G HA2 0.377 4.337 3.960 0.001 0.000 0.201 210 G HA3 0.377 4.337 3.960 0.001 0.000 0.201 210 G C 0.612 175.506 174.900 -0.011 0.000 1.374 210 G CA -0.415 44.673 45.100 -0.019 0.000 1.039 210 G HN 0.060 nan 8.290 nan 0.000 0.576 211 L N 0.373 121.591 121.223 -0.007 0.000 2.465 211 L HA 0.248 4.589 4.340 0.001 0.000 0.224 211 L C 2.637 179.507 176.870 0.000 0.000 1.145 211 L CA 1.690 56.528 54.840 -0.003 0.000 0.834 211 L CB -0.489 41.569 42.059 -0.002 0.000 0.944 211 L HN 0.451 nan 8.230 nan 0.000 0.451 212 A N -0.894 121.926 122.820 0.000 0.000 2.238 212 A HA 0.366 4.686 4.320 0.001 0.000 0.208 212 A C 1.376 178.969 177.584 0.015 0.000 1.177 212 A CA 0.351 52.391 52.037 0.006 0.000 0.804 212 A CB -1.079 17.925 19.000 0.007 0.000 0.823 212 A HN 0.396 nan 8.150 nan 0.000 0.482 213 G N 0.258 109.064 108.800 0.010 0.000 2.441 213 G HA2 0.442 4.403 3.960 0.001 0.000 0.243 213 G HA3 0.442 4.403 3.960 0.001 0.000 0.243 213 G C 0.065 174.979 174.900 0.024 0.000 1.281 213 G CA 0.698 45.809 45.100 0.019 0.000 0.854 213 G HN 1.038 nan 8.290 nan 0.000 0.560 214 S N -0.134 115.588 115.700 0.037 0.000 2.615 214 S HA 0.436 4.906 4.470 0.001 0.000 0.269 214 S C 0.829 175.451 174.600 0.037 0.000 1.161 214 S CA -0.008 58.210 58.200 0.029 0.000 0.817 214 S CB 1.296 64.509 63.200 0.020 0.000 1.131 214 S HN 0.361 nan 8.310 nan 0.000 0.467 215 T N 1.229 115.798 114.554 0.025 0.000 2.788 215 T HA -0.070 4.281 4.350 0.001 0.000 0.268 215 T C 1.825 176.537 174.700 0.020 0.000 1.044 215 T CA 1.614 63.729 62.100 0.024 0.000 1.139 215 T CB -0.379 68.498 68.868 0.016 0.000 0.867 215 T HN 0.482 nan 8.240 nan 0.000 0.454 216 V N 1.365 121.284 119.914 0.008 0.000 2.343 216 V HA -0.123 3.997 4.120 0.001 0.000 0.247 216 V C 2.378 178.466 176.094 -0.010 0.000 1.051 216 V CA 1.365 63.658 62.300 -0.012 0.000 1.036 216 V CB -0.581 31.224 31.823 -0.029 0.000 0.654 216 V HN 0.332 nan 8.190 nan 0.000 0.451 217 L N 0.194 121.429 121.223 0.020 0.000 2.017 217 L HA -0.190 4.151 4.340 0.001 0.000 0.208 217 L C 2.114 179.012 176.870 0.046 0.000 1.073 217 L CA 2.195 57.061 54.840 0.045 0.000 0.745 217 L CB -0.818 41.312 42.059 0.119 0.000 0.894 217 L HN 0.320 nan 8.230 nan 0.000 0.432 218 D N -0.562 119.904 120.400 0.110 0.000 2.183 218 D HA -0.066 4.575 4.640 0.001 0.000 0.203 218 D C 2.117 178.429 176.300 0.019 0.000 0.969 218 D CA 1.272 55.353 54.000 0.134 0.000 0.842 218 D CB 0.021 40.907 40.800 0.144 0.000 0.957 218 D HN 0.508 nan 8.370 nan 0.000 0.484 219 A N 0.690 123.511 122.820 0.002 0.000 1.930 219 A HA -0.090 4.230 4.320 0.001 0.000 0.215 219 A C 1.990 179.547 177.584 -0.044 0.000 1.176 219 A CA 1.124 53.156 52.037 -0.009 0.000 0.632 219 A CB 0.097 19.104 19.000 0.012 0.000 0.819 219 A HN -0.036 nan 8.150 nan 0.000 0.445 220 K N -0.779 119.579 120.400 -0.069 0.000 2.365 220 K HA 0.359 4.680 4.320 0.001 0.000 0.195 220 K C 2.072 178.587 176.600 -0.141 0.000 1.079 220 K CA 0.933 57.175 56.287 -0.076 0.000 0.979 220 K CB -0.625 31.843 32.500 -0.052 0.000 0.929 220 K HN 0.338 nan 8.250 nan 0.000 0.523 221 A N 2.623 125.299 122.820 -0.240 0.000 1.877 221 A HA -0.039 4.282 4.320 0.001 0.000 0.216 221 A C -1.247 176.122 177.584 -0.358 0.000 1.186 221 A CA 0.815 52.639 52.037 -0.355 0.000 0.620 221 A CB -1.568 17.046 19.000 -0.644 0.000 0.822 221 A HN 0.187 nan 8.150 nan 0.000 0.443 227 R N 0.650 120.990 120.500 -0.266 0.000 3.651 227 R HA -0.198 4.143 4.340 0.001 0.000 0.292 227 R C -0.133 175.889 176.300 -0.463 0.000 1.161 227 R CA 0.411 56.322 56.100 -0.315 0.000 0.787 227 R CB -3.204 27.099 30.300 0.005 0.000 1.249 227 R HN 0.270 nan 8.270 nan 0.000 0.476 228 N N 0.650 118.978 118.700 -0.620 0.000 2.527 228 N HA 0.251 4.991 4.740 0.001 0.000 0.236 228 N C -0.421 174.775 175.510 -0.524 0.000 0.999 228 N CA -0.506 52.306 53.050 -0.396 0.000 0.935 228 N CB 0.138 38.492 38.487 -0.223 0.000 1.132 228 N HN 0.120 nan 8.380 nan 0.000 0.511 229 F N 1.325 121.307 119.950 0.054 0.000 2.772 229 F HA 0.321 4.849 4.527 0.001 0.000 0.302 229 F C 1.059 176.901 175.800 0.069 0.000 1.136 229 F CA -0.569 57.476 58.000 0.074 0.000 1.322 229 F CB 0.124 39.183 39.000 0.099 0.000 0.967 229 F HN 0.269 nan 8.300 nan 0.000 0.513 230 K N 3.117 123.603 120.400 0.143 0.000 2.339 230 K HA 0.224 4.545 4.320 0.001 0.000 0.286 230 K C -2.509 174.150 176.600 0.099 0.000 1.050 230 K CA -1.724 54.626 56.287 0.104 0.000 0.956 230 K CB 0.672 33.206 32.500 0.057 0.000 0.990 230 K HN -0.078 nan 8.250 nan 0.000 0.475 231 P HA 0.076 nan 4.420 nan 0.000 0.268 231 P C 0.241 177.578 177.300 0.063 0.000 1.205 231 P CA 0.310 63.454 63.100 0.073 0.000 0.771 231 P CB 0.839 32.556 31.700 0.028 0.000 0.858 232 G N 2.134 110.980 108.800 0.076 0.000 2.525 232 G HA2 -0.231 3.729 3.960 0.001 0.000 0.248 232 G HA3 -0.231 3.729 3.960 0.001 0.000 0.248 232 G C -1.244 173.735 174.900 0.133 0.000 1.238 232 G CA -0.316 44.853 45.100 0.116 0.000 0.926 232 G HN 0.545 nan 8.290 nan 0.000 0.574 233 F N 2.790 122.669 119.950 -0.119 0.000 2.445 233 F HA 0.692 5.219 4.527 0.000 0.000 0.348 233 F C 0.969 176.626 175.800 -0.239 0.000 1.125 233 F CA -1.017 56.816 58.000 -0.278 0.000 0.983 233 F CB 0.961 39.603 39.000 -0.597 0.000 1.198 233 F HN 0.573 nan 8.300 nan 0.000 0.436 234 R N 6.066 126.254 120.500 -0.521 0.000 2.570 234 R HA 0.152 4.492 4.340 0.001 0.000 0.277 234 R C 1.508 177.559 176.300 -0.414 0.000 1.039 234 R CA -0.041 55.846 56.100 -0.355 0.000 1.065 234 R CB 0.735 30.866 30.300 -0.282 0.000 0.964 234 R HN 0.817 nan 8.270 nan 0.000 0.428 235 I N 1.791 122.282 120.570 -0.132 0.000 2.185 235 I HA -0.376 3.794 4.170 0.001 0.000 0.246 235 I C 1.372 177.437 176.117 -0.086 0.000 1.088 235 I CA 1.390 62.667 61.300 -0.038 0.000 1.347 235 I CB -0.175 37.841 38.000 0.026 0.000 1.041 235 I HN 0.609 nan 8.210 nan 0.000 0.415 236 D N 0.629 120.956 120.400 -0.122 0.000 2.149 236 D HA -0.140 4.501 4.640 0.001 0.000 0.198 236 D C 2.309 178.525 176.300 -0.141 0.000 0.990 236 D CA 1.219 55.158 54.000 -0.102 0.000 0.839 236 D CB -0.180 40.569 40.800 -0.084 0.000 0.948 236 D HN 0.339 nan 8.370 nan 0.000 0.460 237 L N -0.532 120.503 121.223 -0.314 0.000 2.109 237 L HA -0.119 4.222 4.340 0.001 0.000 0.207 237 L C 2.366 179.142 176.870 -0.157 0.000 1.086 237 L CA 0.926 55.550 54.840 -0.360 0.000 0.760 237 L CB -0.410 41.198 42.059 -0.752 0.000 0.910 237 L HN 0.147 nan 8.230 nan 0.000 0.437 238 H N -0.074 118.841 119.070 -0.258 0.000 2.423 238 H HA -0.106 4.450 4.556 0.001 0.000 0.297 238 H C 2.401 177.773 175.328 0.074 0.000 1.075 238 H CA 0.989 57.124 56.048 0.145 0.000 1.342 238 H CB 0.283 30.211 29.762 0.276 0.000 1.395 238 H HN 0.208 nan 8.280 nan 0.000 0.530 239 I N 0.828 121.481 120.570 0.138 0.000 2.163 239 I HA -0.306 3.865 4.170 0.001 0.000 0.243 239 I C 2.670 178.830 176.117 0.072 0.000 1.085 239 I CA 1.236 62.577 61.300 0.068 0.000 1.347 239 I CB -0.249 37.761 38.000 0.016 0.000 1.044 239 I HN 0.258 nan 8.210 nan 0.000 0.408 240 K N 1.019 121.454 120.400 0.059 0.000 2.063 240 K HA -0.238 4.082 4.320 0.001 0.000 0.208 240 K C 1.511 178.158 176.600 0.078 0.000 1.048 240 K CA 2.020 58.339 56.287 0.052 0.000 0.928 240 K CB -0.349 32.170 32.500 0.032 0.000 0.713 240 K HN 0.270 nan 8.250 nan 0.000 0.442 241 D N 1.123 121.602 120.400 0.131 0.000 2.117 241 D HA -0.122 4.518 4.640 0.001 0.000 0.197 241 D C 2.131 178.508 176.300 0.129 0.000 0.987 241 D CA 0.937 55.018 54.000 0.136 0.000 0.829 241 D CB -0.168 40.733 40.800 0.168 0.000 0.961 241 D HN 0.237 nan 8.370 nan 0.000 0.460 242 L N 0.633 121.955 121.223 0.165 0.000 2.093 242 L HA -0.098 4.243 4.340 0.001 0.000 0.208 242 L C 2.558 179.445 176.870 0.028 0.000 1.085 242 L CA 0.897 55.791 54.840 0.089 0.000 0.755 242 L CB -0.525 41.569 42.059 0.060 0.000 0.904 242 L HN -0.031 nan 8.230 nan 0.000 0.435 243 A N 0.667 123.505 122.820 0.030 0.000 1.908 243 A HA -0.232 4.088 4.320 0.001 0.000 0.218 243 A C 2.055 179.635 177.584 -0.007 0.000 1.181 243 A CA 2.030 54.072 52.037 0.008 0.000 0.627 243 A CB -0.567 18.444 19.000 0.019 0.000 0.818 243 A HN 0.432 nan 8.150 nan 0.000 0.445 244 N N 0.396 119.102 118.700 0.010 0.000 2.120 244 N HA -0.093 4.648 4.740 0.001 0.000 0.188 244 N C 1.871 177.368 175.510 -0.023 0.000 1.024 244 N CA 1.578 54.628 53.050 -0.000 0.000 0.852 244 N CB -0.632 37.864 38.487 0.015 0.000 1.003 244 N HN 0.482 nan 8.380 nan 0.000 0.424 245 A N 1.086 123.895 122.820 -0.018 0.000 1.902 245 A HA -0.045 4.275 4.320 0.001 0.000 0.217 245 A C 2.387 179.905 177.584 -0.110 0.000 1.181 245 A CA 0.943 52.957 52.037 -0.038 0.000 0.623 245 A CB -0.745 18.250 19.000 -0.008 0.000 0.818 245 A HN 0.207 nan 8.150 nan 0.000 0.443 246 L N -0.564 120.568 121.223 -0.152 0.000 2.056 246 L HA -0.177 4.163 4.340 0.001 0.000 0.207 246 L C 2.119 178.698 176.870 -0.485 0.000 1.078 246 L CA 1.355 55.979 54.840 -0.359 0.000 0.749 246 L CB -0.574 41.328 42.059 -0.260 0.000 0.901 246 L HN 0.285 nan 8.230 nan 0.000 0.433 247 D N -0.641 119.636 120.400 -0.205 0.000 2.097 247 D HA -0.161 4.479 4.640 0.001 0.000 0.195 247 D C 2.192 178.449 176.300 -0.071 0.000 0.989 247 D CA 1.681 55.626 54.000 -0.092 0.000 0.827 247 D CB -0.243 40.544 40.800 -0.023 0.000 0.966 247 D HN 0.218 nan 8.370 nan 0.000 0.456 248 T N -0.248 114.263 114.554 -0.073 0.000 2.746 248 T HA -0.144 4.206 4.350 0.001 0.000 0.267 248 T C 2.033 176.709 174.700 -0.040 0.000 1.039 248 T CA 1.474 63.551 62.100 -0.039 0.000 1.142 248 T CB -0.312 68.537 68.868 -0.031 0.000 0.866 248 T HN 0.035 nan 8.240 nan 0.000 0.444 249 S N 0.285 115.928 115.700 -0.096 0.000 2.370 249 S HA -0.176 4.295 4.470 0.001 0.000 0.226 249 S C 1.796 176.427 174.600 0.052 0.000 1.033 249 S CA 1.422 59.587 58.200 -0.059 0.000 1.011 249 S CB -0.425 62.705 63.200 -0.117 0.000 0.852 249 S HN 0.727 nan 8.310 nan 0.000 0.457 250 H N -0.772 118.302 119.070 0.006 0.000 2.495 250 H HA 0.079 4.635 4.556 0.001 0.000 0.287 250 H C 2.285 177.615 175.328 0.004 0.000 1.033 250 H CA 0.467 56.518 56.048 0.005 0.000 1.307 250 H CB -0.213 29.552 29.762 0.005 0.000 1.401 250 H HN 0.522 nan 8.280 nan 0.000 0.555 251 G N 0.540 109.404 108.800 0.107 0.000 2.430 251 G HA2 -0.149 3.811 3.960 0.001 0.000 0.216 251 G HA3 -0.149 3.811 3.960 0.001 0.000 0.216 251 G C 1.597 176.524 174.900 0.044 0.000 1.146 251 G CA 1.007 46.144 45.100 0.061 0.000 0.793 251 G HN 0.395 nan 8.290 nan 0.000 0.537 252 V N -3.127 116.811 119.914 0.040 0.000 3.643 252 V HA 0.575 4.696 4.120 0.001 0.000 0.280 252 V C 1.441 177.555 176.094 0.033 0.000 1.351 252 V CA 0.568 62.885 62.300 0.028 0.000 1.073 252 V CB -0.273 31.559 31.823 0.015 0.000 0.863 252 V HN 1.058 nan 8.190 nan 0.000 0.436 253 G N 0.611 109.442 108.800 0.053 0.000 2.225 253 G HA2 -0.031 3.930 3.960 0.001 0.000 0.264 253 G HA3 -0.031 3.930 3.960 0.001 0.000 0.264 253 G C 0.384 175.312 174.900 0.046 0.000 1.060 253 G CA 0.542 45.674 45.100 0.052 0.000 0.833 253 G HN 1.485 nan 8.290 nan 0.000 0.498 254 A N -0.963 121.886 122.820 0.048 0.000 2.445 254 A HA 0.843 5.163 4.320 0.001 0.000 0.270 254 A C 0.629 178.244 177.584 0.051 0.000 1.495 254 A CA 0.729 52.787 52.037 0.035 0.000 0.840 254 A CB 0.535 19.546 19.000 0.018 0.000 1.472 254 A HN 1.305 nan 8.150 nan 0.000 0.541 255 Q N -1.505 118.318 119.800 0.038 0.000 2.350 255 Q HA 0.566 4.906 4.340 0.001 0.000 0.255 255 Q C -1.956 174.064 176.000 0.033 0.000 0.951 255 Q CA 0.048 55.877 55.803 0.042 0.000 0.751 255 Q CB 1.086 29.842 28.738 0.029 0.000 1.296 255 Q HN 0.413 nan 8.270 nan 0.000 0.453 256 L N 7.064 128.314 121.223 0.045 0.000 2.960 256 L HA 0.435 4.776 4.340 0.001 0.000 0.274 256 L C -1.805 175.084 176.870 0.032 0.000 1.327 256 L CA -1.125 53.730 54.840 0.025 0.000 0.860 256 L CB 1.293 43.348 42.059 -0.006 0.000 1.239 256 L HN 0.550 nan 8.230 nan 0.000 0.551 257 P HA -0.149 nan 4.420 nan 0.000 0.216 257 P C 1.610 178.920 177.300 0.016 0.000 1.153 257 P CA 1.404 64.521 63.100 0.027 0.000 0.848 257 P CB 0.476 32.190 31.700 0.024 0.000 0.787 258 L N -0.835 120.395 121.223 0.012 0.000 2.109 258 L HA -0.076 4.265 4.340 0.001 0.000 0.207 258 L C 2.640 179.506 176.870 -0.006 0.000 1.086 258 L CA 1.667 56.511 54.840 0.006 0.000 0.760 258 L CB -1.702 40.363 42.059 0.010 0.000 0.910 258 L HN -0.004 nan 8.230 nan 0.000 0.437 259 T N 0.256 114.806 114.554 -0.006 0.000 2.746 259 T HA -0.182 4.168 4.350 0.001 0.000 0.267 259 T C 2.066 176.752 174.700 -0.022 0.000 1.039 259 T CA 1.414 63.504 62.100 -0.017 0.000 1.142 259 T CB -0.233 68.628 68.868 -0.011 0.000 0.866 259 T HN 0.439 nan 8.240 nan 0.000 0.444 260 A N 1.434 124.251 122.820 -0.005 0.000 1.908 260 A HA 0.091 4.411 4.320 0.001 0.000 0.218 260 A C 2.633 180.206 177.584 -0.018 0.000 1.181 260 A CA 1.953 53.992 52.037 0.004 0.000 0.627 260 A CB -1.103 17.919 19.000 0.038 0.000 0.818 260 A HN 0.519 nan 8.150 nan 0.000 0.445 261 A N -0.514 122.292 122.820 -0.023 0.000 1.873 261 A HA 0.213 4.533 4.320 0.001 0.000 0.215 261 A C 1.470 178.996 177.584 -0.098 0.000 1.186 261 A CA 1.279 53.289 52.037 -0.045 0.000 0.616 261 A CB -0.964 18.021 19.000 -0.024 0.000 0.823 261 A HN 0.337 nan 8.150 nan 0.000 0.442 268 A N 1.515 124.337 122.820 0.004 0.000 1.902 268 A HA -0.072 4.248 4.320 0.001 0.000 0.217 268 A C 2.112 179.751 177.584 0.092 0.000 1.181 268 A CA 1.501 53.582 52.037 0.073 0.000 0.623 268 A CB -0.714 18.398 19.000 0.187 0.000 0.818 268 A HN 0.246 nan 8.150 nan 0.000 0.443 269 L N -0.993 120.272 121.223 0.070 0.000 2.017 269 L HA -0.199 4.141 4.340 0.001 0.000 0.208 269 L C 2.810 179.755 176.870 0.125 0.000 1.073 269 L CA 1.850 56.750 54.840 0.100 0.000 0.745 269 L CB -0.464 41.598 42.059 0.005 0.000 0.894 269 L HN 0.503 nan 8.230 nan 0.000 0.432 270 R N 0.490 121.026 120.500 0.059 0.000 2.091 270 R HA -0.196 4.144 4.340 0.001 0.000 0.238 270 R C 2.246 178.565 176.300 0.033 0.000 1.136 270 R CA 1.584 57.707 56.100 0.040 0.000 0.959 270 R CB -0.288 30.020 30.300 0.014 0.000 0.856 270 R HN 0.333 nan 8.270 nan 0.000 0.437 271 A N 0.252 123.093 122.820 0.034 0.000 2.015 271 A HA -0.146 4.175 4.320 0.001 0.000 0.219 271 A C 1.432 179.031 177.584 0.026 0.000 1.163 271 A CA 1.643 53.695 52.037 0.025 0.000 0.646 271 A CB -0.223 18.792 19.000 0.025 0.000 0.806 271 A HN 0.451 nan 8.150 nan 0.000 0.448 272 D N -1.750 118.684 120.400 0.056 0.000 2.427 272 D HA 0.334 4.974 4.640 0.001 0.000 0.224 272 D C 1.063 177.342 176.300 -0.035 0.000 1.157 272 D CA 0.745 54.774 54.000 0.049 0.000 0.828 272 D CB -0.281 40.594 40.800 0.125 0.000 0.974 272 D HN 0.470 nan 8.370 nan 0.000 0.498 273 G N 0.765 109.535 108.800 -0.051 0.000 2.136 273 G HA2 -0.269 3.691 3.960 0.001 0.000 0.242 273 G HA3 -0.269 3.691 3.960 0.001 0.000 0.242 273 G C 0.813 175.589 174.900 -0.206 0.000 0.989 273 G CA 0.068 45.087 45.100 -0.135 0.000 0.682 273 G HN 0.523 nan 8.290 nan 0.000 0.522 274 H N -0.150 118.901 119.070 -0.033 0.000 2.549 274 H HA 0.246 4.803 4.556 0.001 0.000 0.279 274 H C 2.394 177.702 175.328 -0.033 0.000 1.018 274 H CA 0.670 56.693 56.048 -0.043 0.000 1.175 274 H CB 0.340 30.065 29.762 -0.063 0.000 1.485 274 H HN 0.408 nan 8.280 nan 0.000 0.543 275 G N 1.136 109.970 108.800 0.056 0.000 2.450 275 G HA2 -0.239 3.722 3.960 0.001 0.000 0.220 275 G HA3 -0.239 3.722 3.960 0.001 0.000 0.220 275 G C 1.433 176.326 174.900 -0.011 0.000 1.130 275 G CA 0.334 45.443 45.100 0.015 0.000 0.760 275 G HN 0.310 nan 8.290 nan 0.000 0.557 276 N N 0.941 119.638 118.700 -0.004 0.000 2.270 276 N HA 0.066 4.806 4.740 0.001 0.000 0.198 276 N C -0.524 174.998 175.510 0.020 0.000 1.117 276 N CA 0.098 53.140 53.050 -0.013 0.000 0.845 276 N CB 0.440 38.918 38.487 -0.015 0.000 0.980 276 N HN 0.210 nan 8.380 nan 0.000 0.486 277 D N 0.839 121.276 120.400 0.062 0.000 2.313 277 D HA 0.039 4.679 4.640 0.001 0.000 0.247 277 D C 0.041 176.417 176.300 0.126 0.000 1.094 277 D CA -0.212 53.864 54.000 0.127 0.000 0.925 277 D CB 0.998 41.909 40.800 0.184 0.000 1.188 277 D HN 0.073 nan 8.370 nan 0.000 0.430 278 D N -0.401 120.114 120.400 0.193 0.000 2.478 278 D HA -0.130 4.510 4.640 0.001 0.000 0.234 278 D C 1.376 177.873 176.300 0.327 0.000 1.154 278 D CA 0.081 54.223 54.000 0.237 0.000 0.874 278 D CB 0.542 41.513 40.800 0.285 0.000 1.198 278 D HN 0.395 nan 8.370 nan 0.000 0.455 279 H N 0.943 120.137 119.070 0.206 0.000 2.561 279 H HA -0.051 4.506 4.556 0.001 0.000 0.278 279 H C 1.639 177.071 175.328 0.174 0.000 1.014 279 H CA 1.015 57.183 56.048 0.201 0.000 1.211 279 H CB -1.281 28.686 29.762 0.341 0.000 1.365 279 H HN 0.267 nan 8.280 nan 0.000 0.594 280 S N 0.385 116.277 115.700 0.321 0.000 2.440 280 S HA -0.072 4.398 4.470 0.001 0.000 0.238 280 S C 2.229 177.013 174.600 0.308 0.000 1.010 280 S CA 0.672 59.021 58.200 0.247 0.000 0.972 280 S CB -0.664 62.687 63.200 0.252 0.000 0.774 280 S HN 0.650 nan 8.310 nan 0.000 0.501 281 A N 1.305 124.267 122.820 0.236 0.000 2.216 281 A HA 0.266 4.586 4.320 0.001 0.000 0.214 281 A C 2.015 179.507 177.584 -0.153 0.000 1.160 281 A CA 0.561 52.499 52.037 -0.166 0.000 0.725 281 A CB -0.797 18.041 19.000 -0.270 0.000 0.784 281 A HN 0.562 nan 8.150 nan 0.000 0.472 282 L N -1.042 120.184 121.223 0.006 0.000 2.129 282 L HA -0.272 4.069 4.340 0.001 0.000 0.212 282 L C 3.006 179.967 176.870 0.152 0.000 1.087 282 L CA 1.018 55.884 54.840 0.044 0.000 0.757 282 L CB -0.385 41.710 42.059 0.059 0.000 0.896 282 L HN 0.492 nan 8.230 nan 0.000 0.434 283 A N -0.907 121.988 122.820 0.125 0.000 1.940 283 A HA -0.259 4.061 4.320 0.001 0.000 0.219 283 A C 2.339 179.994 177.584 0.119 0.000 1.176 283 A CA 1.931 54.064 52.037 0.159 0.000 0.631 283 A CB -1.127 17.968 19.000 0.160 0.000 0.814 283 A HN 0.595 nan 8.150 nan 0.000 0.446 284 C N -2.307 116.948 119.300 -0.076 0.000 2.422 284 C HA -0.066 4.395 4.460 0.001 0.000 0.279 284 C C 2.413 177.346 174.990 -0.096 0.000 1.305 284 C CA 0.763 59.673 59.018 -0.179 0.000 1.757 284 C CB -1.790 25.640 27.740 -0.518 0.000 1.962 284 C HN 0.729 nan 8.230 nan 0.000 0.499 285 Y N 0.547 120.744 120.300 -0.170 0.000 2.097 285 Y HA -0.270 4.280 4.550 0.001 0.000 0.282 285 Y C 2.392 178.206 175.900 -0.144 0.000 1.152 285 Y CA 1.824 59.821 58.100 -0.172 0.000 1.136 285 Y CB -0.671 37.659 38.460 -0.217 0.000 0.975 285 Y HN 0.373 nan 8.280 nan 0.000 0.498 286 Y N 0.693 121.012 120.300 0.031 0.000 2.181 286 Y HA -0.204 4.346 4.550 0.001 0.000 0.288 286 Y C 2.453 178.301 175.900 -0.085 0.000 1.146 286 Y CA 1.918 59.998 58.100 -0.033 0.000 1.164 286 Y CB -0.453 38.040 38.460 0.054 0.000 0.982 286 Y HN 0.226 nan 8.280 nan 0.000 0.515 287 E N 0.155 120.413 120.200 0.096 0.000 2.085 287 E HA -0.228 4.122 4.350 0.001 0.000 0.194 287 E C 1.993 178.576 176.600 -0.028 0.000 0.994 287 E CA 1.398 57.820 56.400 0.036 0.000 0.801 287 E CB -0.138 29.585 29.700 0.038 0.000 0.743 287 E HN 0.471 nan 8.360 nan 0.000 0.453 288 K N 0.330 120.675 120.400 -0.091 0.000 2.103 288 K HA -0.039 4.281 4.320 0.001 0.000 0.204 288 K C 2.144 178.649 176.600 -0.158 0.000 1.052 288 K CA 0.724 56.940 56.287 -0.118 0.000 0.945 288 K CB 0.058 32.476 32.500 -0.136 0.000 0.722 288 K HN 0.106 nan 8.250 nan 0.000 0.443 289 L N -0.025 121.048 121.223 -0.251 0.000 2.179 289 L HA -0.030 4.311 4.340 0.001 0.000 0.208 289 L C 2.279 179.082 176.870 -0.111 0.000 1.096 289 L CA 0.710 55.410 54.840 -0.234 0.000 0.779 289 L CB -0.281 41.545 42.059 -0.388 0.000 0.922 289 L HN 0.150 nan 8.230 nan 0.000 0.443 290 A N -1.435 121.350 122.820 -0.059 0.000 2.178 290 A HA -0.019 4.301 4.320 0.001 0.000 0.211 290 A C 0.810 178.390 177.584 -0.008 0.000 1.157 290 A CA 0.045 52.077 52.037 -0.008 0.000 0.780 290 A CB 0.086 19.110 19.000 0.039 0.000 0.828 290 A HN 0.260 nan 8.150 nan 0.000 0.476 291 K N -1.153 119.235 120.400 -0.020 0.000 3.150 291 K HA -0.137 4.183 4.320 0.001 0.000 0.267 291 K C -0.608 175.994 176.600 0.004 0.000 1.028 291 K CA 0.968 57.248 56.287 -0.011 0.000 0.753 291 K CB -2.575 29.918 32.500 -0.013 0.000 1.288 291 K HN 0.701 nan 8.250 nan 0.000 0.473 292 V N -0.487 119.435 119.914 0.013 0.000 3.120 292 V HA 0.349 4.470 4.120 0.001 0.000 0.303 292 V C -0.922 175.192 176.094 0.033 0.000 1.238 292 V CA -0.828 61.485 62.300 0.022 0.000 1.008 292 V CB 2.228 34.064 31.823 0.023 0.000 1.064 292 V HN 0.316 nan 8.190 nan 0.000 0.434 293 E N 2.837 123.060 120.200 0.038 0.000 2.191 293 E HA 0.539 4.890 4.350 0.001 0.000 0.274 293 E C -1.259 175.372 176.600 0.052 0.000 0.948 293 E CA -0.758 55.675 56.400 0.055 0.000 0.802 293 E CB 2.423 32.160 29.700 0.062 0.000 1.137 293 E HN 0.483 nan 8.360 nan 0.000 0.397 294 V N 3.435 123.388 119.914 0.064 0.000 2.339 294 V HA 0.196 4.316 4.120 0.001 0.000 0.261 294 V C 0.263 176.382 176.094 0.043 0.000 1.058 294 V CA -0.030 62.298 62.300 0.047 0.000 0.897 294 V CB 0.181 32.030 31.823 0.043 0.000 1.052 294 V HN 0.794 nan 8.190 nan 0.000 0.480 295 T N 3.085 117.656 114.554 0.029 0.000 2.838 295 T HA 0.631 4.981 4.350 0.001 0.000 0.292 295 T C 0.029 174.736 174.700 0.011 0.000 1.113 295 T CA -1.110 61.002 62.100 0.020 0.000 1.008 295 T CB 1.873 70.758 68.868 0.027 0.000 1.259 295 T HN 0.312 nan 8.240 nan 0.000 0.520 296 R N 0.000 120.502 120.500 0.004 0.000 2.786 296 R HA 0.000 4.340 4.340 0.001 0.000 0.208 296 R CA 0.000 56.105 56.100 0.009 0.000 0.921 296 R CB 0.000 30.302 30.300 0.004 0.000 0.687 296 R HN 0.000 nan 8.270 nan 0.000 0.535