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 1g0n_1_B DATA FIRST_RESID 13 DATA SEQUENCE YDAIPGPLGP QSASLEGKVA LVTGAGRGIG REMAMELGRR GCKVIVNYAN DATA SEQUENCE STESAEEVVA AIKKNGSDAA CVKANVGVVE DIVRMFEEAV KIFGKLDIVC DATA SEQUENCE SNSGVVSFGH VKDVTPEEFD RVFTINTRGQ FFVAREAYKH LEIGGRLILM DATA SEQUENCE GSITGQAKAV PKHAVYSGSK GAIETFARCM AIDMADKKIT VNVVAPGGIK DATA SEQUENCE TDMYHAXXXX XXXXXXXXXX XXXDEYAAVQ WSPLRRVGLP IDIARVVCFL DATA SEQUENCE ASNDGGWVTG KVIGIDGGAC M 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 13 Y HA 0.000 nan 4.550 nan 0.000 0.201 13 Y C 0.000 175.861 175.900 -0.064 0.000 1.272 13 Y CA 0.000 58.073 58.100 -0.045 0.000 1.940 13 Y CB 0.000 38.439 38.460 -0.036 0.000 1.050 14 D N 1.341 121.776 120.400 0.058 0.000 2.354 14 D HA 0.221 4.861 4.640 -0.000 0.000 0.209 14 D C 1.084 177.376 176.300 -0.013 0.000 1.015 14 D CA 0.474 54.483 54.000 0.014 0.000 0.867 14 D CB 0.227 41.031 40.800 0.006 0.000 0.933 14 D HN 0.234 nan 8.370 nan 0.000 0.520 15 A N 1.536 124.346 122.820 -0.017 0.000 2.548 15 A HA 0.091 4.411 4.320 -0.000 0.000 0.247 15 A C 0.418 177.983 177.584 -0.032 0.000 1.067 15 A CA -0.124 51.897 52.037 -0.027 0.000 0.757 15 A CB -0.080 18.901 19.000 -0.032 0.000 0.996 15 A HN 0.010 nan 8.150 nan 0.000 0.504 16 I N 4.981 125.532 120.570 -0.032 0.000 2.533 16 I HA 0.145 4.315 4.170 -0.000 0.000 0.284 16 I C -1.599 174.499 176.117 -0.031 0.000 1.109 16 I CA -1.904 59.374 61.300 -0.037 0.000 1.412 16 I CB 0.277 38.261 38.000 -0.028 0.000 1.396 16 I HN 0.481 nan 8.210 nan 0.000 0.543 17 P HA 0.351 nan 4.420 nan 0.000 0.284 17 P C 0.180 177.476 177.300 -0.007 0.000 1.343 17 P CA 0.188 63.276 63.100 -0.021 0.000 0.826 17 P CB 0.828 32.509 31.700 -0.031 0.000 0.956 18 G N 5.319 114.118 108.800 -0.002 0.000 2.796 18 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.571 18 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.571 18 G C -2.851 172.050 174.900 0.001 0.000 1.370 18 G CA -0.920 44.182 45.100 0.003 0.000 0.856 18 G HN 0.604 nan 8.290 nan 0.000 0.538 19 P HA 0.435 nan 4.420 nan 0.000 0.276 19 P C 0.321 177.626 177.300 0.007 0.000 1.230 19 P CA -0.221 62.882 63.100 0.005 0.000 0.776 19 P CB 0.750 32.454 31.700 0.007 0.000 0.888 20 L N 2.136 123.361 121.223 0.004 0.000 2.436 20 L HA 0.527 4.867 4.340 -0.000 0.000 0.265 20 L C 1.379 178.254 176.870 0.009 0.000 1.168 20 L CA 0.660 55.503 54.840 0.005 0.000 0.815 20 L CB -0.081 41.978 42.059 0.001 0.000 1.109 20 L HN 0.820 nan 8.230 nan 0.000 0.462 21 G N 2.086 110.894 108.800 0.012 0.000 2.728 21 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.294 21 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.294 21 G C -2.161 172.751 174.900 0.019 0.000 1.342 21 G CA -0.475 44.633 45.100 0.013 0.000 0.866 21 G HN 0.517 nan 8.290 nan 0.000 0.534 22 P HA -0.095 nan 4.420 nan 0.000 0.218 22 P C 1.827 179.141 177.300 0.023 0.000 1.146 22 P CA 1.555 64.667 63.100 0.021 0.000 0.813 22 P CB 0.095 31.805 31.700 0.015 0.000 0.778 23 Q N -0.844 118.966 119.800 0.018 0.000 2.291 23 Q HA -0.106 4.234 4.340 -0.000 0.000 0.206 23 Q C 2.171 178.184 176.000 0.021 0.000 0.976 23 Q CA 1.146 56.958 55.803 0.016 0.000 0.875 23 Q CB -0.947 27.798 28.738 0.010 0.000 0.927 23 Q HN 0.246 nan 8.270 nan 0.000 0.450 24 S N -0.129 115.587 115.700 0.028 0.000 2.474 24 S HA -0.036 4.434 4.470 -0.000 0.000 0.235 24 S C 1.589 176.218 174.600 0.049 0.000 0.997 24 S CA 0.852 59.074 58.200 0.036 0.000 0.949 24 S CB 0.089 63.314 63.200 0.043 0.000 0.766 24 S HN 0.418 nan 8.310 nan 0.000 0.517 25 A N 0.167 123.019 122.820 0.052 0.000 2.267 25 A HA 0.397 4.717 4.320 -0.000 0.000 0.213 25 A C 1.079 178.689 177.584 0.044 0.000 1.192 25 A CA 0.059 52.136 52.037 0.066 0.000 0.851 25 A CB -0.247 18.797 19.000 0.073 0.000 0.881 25 A HN 0.424 nan 8.150 nan 0.000 0.494 26 S N -0.070 115.647 115.700 0.028 0.000 2.549 26 S HA 0.377 4.847 4.470 -0.000 0.000 0.283 26 S C 0.458 175.063 174.600 0.009 0.000 1.320 26 S CA -0.256 57.954 58.200 0.016 0.000 1.058 26 S CB 0.147 63.352 63.200 0.009 0.000 0.882 26 S HN 0.372 nan 8.310 nan 0.000 0.498 27 L N 2.887 124.111 121.223 0.003 0.000 2.965 27 L HA 0.356 4.696 4.340 -0.000 0.000 0.254 27 L C 0.388 177.247 176.870 -0.018 0.000 1.220 27 L CA -0.240 54.596 54.840 -0.006 0.000 1.023 27 L CB 0.084 42.140 42.059 -0.005 0.000 1.355 27 L HN 0.560 nan 8.230 nan 0.000 0.545 28 E N 1.145 121.335 120.200 -0.016 0.000 2.417 28 E HA 0.241 4.591 4.350 -0.000 0.000 0.261 28 E C 1.239 177.821 176.600 -0.030 0.000 1.000 28 E CA 1.072 57.457 56.400 -0.024 0.000 0.919 28 E CB 0.492 30.182 29.700 -0.017 0.000 0.955 28 E HN 0.352 nan 8.360 nan 0.000 0.455 29 G N 3.740 112.512 108.800 -0.047 0.000 2.162 29 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 29 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 29 G C 0.037 174.906 174.900 -0.052 0.000 0.976 29 G CA 0.375 45.444 45.100 -0.052 0.000 0.655 29 G HN 0.413 nan 8.290 nan 0.000 0.533 30 K N -0.115 120.254 120.400 -0.052 0.000 2.098 30 K HA 0.693 5.013 4.320 -0.000 0.000 0.257 30 K C 0.153 176.712 176.600 -0.067 0.000 0.999 30 K CA -0.626 55.637 56.287 -0.041 0.000 0.924 30 K CB 2.037 34.521 32.500 -0.026 0.000 1.028 30 K HN 0.165 nan 8.250 nan 0.000 0.466 31 V N 1.226 121.118 119.914 -0.036 0.000 2.444 31 V HA 0.546 4.666 4.120 -0.000 0.000 0.294 31 V C -0.380 175.721 176.094 0.013 0.000 1.022 31 V CA -0.981 61.300 62.300 -0.031 0.000 0.850 31 V CB 1.462 33.308 31.823 0.039 0.000 0.992 31 V HN 0.849 nan 8.190 nan 0.000 0.426 32 A N 5.120 127.946 122.820 0.009 0.000 2.374 32 A HA 0.951 5.270 4.320 -0.000 0.000 0.317 32 A C -1.151 176.452 177.584 0.030 0.000 1.094 32 A CA -0.627 51.422 52.037 0.022 0.000 0.765 32 A CB 1.645 20.649 19.000 0.008 0.000 1.268 32 A HN 0.919 nan 8.150 nan 0.000 0.438 33 L N 2.468 123.698 121.223 0.012 0.000 2.362 33 L HA 0.789 5.129 4.340 -0.000 0.000 0.275 33 L C -1.628 175.234 176.870 -0.014 0.000 0.998 33 L CA -0.654 54.165 54.840 -0.034 0.000 0.820 33 L CB 1.889 43.854 42.059 -0.156 0.000 1.270 33 L HN 0.453 nan 8.230 nan 0.000 0.415 34 V N 2.708 122.617 119.914 -0.008 0.000 2.531 34 V HA 0.436 4.556 4.120 -0.000 0.000 0.301 34 V C 0.136 176.237 176.094 0.013 0.000 1.034 34 V CA -0.512 61.797 62.300 0.014 0.000 0.865 34 V CB 2.037 33.876 31.823 0.027 0.000 0.995 34 V HN 0.850 nan 8.190 nan 0.000 0.424 35 T N 0.489 115.057 114.554 0.024 0.000 2.856 35 T HA 0.557 4.907 4.350 -0.000 0.000 0.292 35 T C 0.970 175.697 174.700 0.046 0.000 0.980 35 T CA 0.337 62.454 62.100 0.028 0.000 1.091 35 T CB 1.302 70.195 68.868 0.043 0.000 0.936 35 T HN 2.002 nan 8.240 nan 0.000 0.503 36 G N 1.476 110.310 108.800 0.057 0.000 2.246 36 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.273 36 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.273 36 G C 0.645 175.590 174.900 0.074 0.000 1.055 36 G CA -0.074 45.070 45.100 0.073 0.000 0.851 36 G HN 1.549 nan 8.290 nan 0.000 0.500 37 A N -0.509 122.358 122.820 0.079 0.000 2.307 37 A HA 0.599 4.919 4.320 -0.000 0.000 0.218 37 A C 2.245 179.866 177.584 0.061 0.000 1.228 37 A CA 1.532 53.608 52.037 0.065 0.000 0.857 37 A CB -0.056 18.977 19.000 0.056 0.000 0.897 37 A HN 1.447 nan 8.150 nan 0.000 0.495 38 G N -0.361 108.484 108.800 0.075 0.000 2.551 38 G HA2 0.206 4.166 3.960 -0.000 0.000 0.216 38 G HA3 0.206 4.166 3.960 -0.000 0.000 0.216 38 G C 0.836 175.755 174.900 0.032 0.000 1.137 38 G CA -0.013 45.111 45.100 0.040 0.000 0.798 38 G HN 0.510 nan 8.290 nan 0.000 0.536 39 R N -2.602 117.927 120.500 0.048 0.000 2.810 39 R HA 0.532 4.872 4.340 -0.000 0.000 0.266 39 R C 0.787 177.116 176.300 0.049 0.000 1.061 39 R CA -0.497 55.631 56.100 0.047 0.000 0.943 39 R CB 0.489 30.822 30.300 0.056 0.000 1.237 39 R HN 0.220 nan 8.270 nan 0.000 0.459 40 G N 1.058 109.887 108.800 0.049 0.000 2.602 40 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.306 40 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.306 40 G C 0.932 175.854 174.900 0.037 0.000 1.301 40 G CA 0.673 45.800 45.100 0.045 0.000 0.974 40 G HN 0.593 nan 8.290 nan 0.000 0.547 41 I N 1.401 121.994 120.570 0.038 0.000 2.208 41 I HA -0.141 4.029 4.170 -0.000 0.000 0.245 41 I C 3.114 179.253 176.117 0.037 0.000 1.097 41 I CA 1.908 63.229 61.300 0.035 0.000 1.363 41 I CB -0.914 37.110 38.000 0.041 0.000 1.051 41 I HN 0.628 nan 8.210 nan 0.000 0.413 42 G N 0.769 109.595 108.800 0.042 0.000 2.440 42 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.218 42 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.218 42 G C 1.779 176.702 174.900 0.038 0.000 1.154 42 G CA 0.848 45.974 45.100 0.042 0.000 0.767 42 G HN 0.321 nan 8.290 nan 0.000 0.552 43 R N 0.218 120.740 120.500 0.037 0.000 2.073 43 R HA -0.099 4.241 4.340 -0.000 0.000 0.234 43 R C 2.404 178.719 176.300 0.024 0.000 1.134 43 R CA 1.823 57.942 56.100 0.030 0.000 0.952 43 R CB -0.273 30.044 30.300 0.028 0.000 0.850 43 R HN 0.328 nan 8.270 nan 0.000 0.433 44 E N 0.257 120.471 120.200 0.023 0.000 2.150 44 E HA -0.120 4.229 4.350 -0.000 0.000 0.193 44 E C 1.916 178.529 176.600 0.021 0.000 0.985 44 E CA 1.356 57.768 56.400 0.019 0.000 0.814 44 E CB -0.033 29.677 29.700 0.016 0.000 0.752 44 E HN 0.367 nan 8.360 nan 0.000 0.466 45 M N -0.583 119.033 119.600 0.025 0.000 2.086 45 M HA -0.150 4.330 4.480 -0.000 0.000 0.261 45 M C 2.269 178.582 176.300 0.022 0.000 1.067 45 M CA 1.628 56.944 55.300 0.026 0.000 1.116 45 M CB -0.299 32.318 32.600 0.030 0.000 1.348 45 M HN 0.231 nan 8.290 nan 0.000 0.407 46 A N 0.369 123.203 122.820 0.023 0.000 1.877 46 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 46 A C 2.121 179.713 177.584 0.013 0.000 1.186 46 A CA 1.506 53.555 52.037 0.020 0.000 0.620 46 A CB -0.517 18.499 19.000 0.027 0.000 0.822 46 A HN 0.387 nan 8.150 nan 0.000 0.443 47 M N -0.919 118.689 119.600 0.014 0.000 2.065 47 M HA -0.152 4.328 4.480 -0.000 0.000 0.259 47 M C 2.074 178.378 176.300 0.007 0.000 1.069 47 M CA 2.078 57.384 55.300 0.009 0.000 1.110 47 M CB -1.396 31.210 32.600 0.010 0.000 1.328 47 M HN 0.549 nan 8.290 nan 0.000 0.405 48 E N 0.759 120.966 120.200 0.011 0.000 2.077 48 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 48 E C 2.081 178.687 176.600 0.009 0.000 0.989 48 E CA 1.159 57.566 56.400 0.012 0.000 0.800 48 E CB -0.398 29.313 29.700 0.019 0.000 0.746 48 E HN 0.477 nan 8.360 nan 0.000 0.452 49 L N -0.532 120.696 121.223 0.008 0.000 2.046 49 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 49 L C 2.427 179.290 176.870 -0.012 0.000 1.077 49 L CA 1.337 56.178 54.840 0.001 0.000 0.747 49 L CB -0.710 41.350 42.059 0.002 0.000 0.896 49 L HN 0.321 nan 8.230 nan 0.000 0.432 50 G N -0.410 108.382 108.800 -0.013 0.000 2.421 50 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 50 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 50 G C 1.708 176.595 174.900 -0.021 0.000 1.171 50 G CA 0.432 45.517 45.100 -0.025 0.000 0.775 50 G HN 0.268 nan 8.290 nan 0.000 0.543 51 R N -0.018 120.476 120.500 -0.010 0.000 2.159 51 R HA 0.024 4.364 4.340 -0.000 0.000 0.237 51 R C 2.214 178.510 176.300 -0.007 0.000 1.131 51 R CA 0.798 56.894 56.100 -0.007 0.000 0.982 51 R CB -0.127 30.173 30.300 -0.001 0.000 0.868 51 R HN 0.248 nan 8.270 nan 0.000 0.453 52 R N -0.395 120.101 120.500 -0.006 0.000 2.356 52 R HA 0.107 4.447 4.340 -0.000 0.000 0.234 52 R C 0.658 176.949 176.300 -0.014 0.000 0.929 52 R CA 0.582 56.680 56.100 -0.004 0.000 1.084 52 R CB 0.830 31.134 30.300 0.006 0.000 1.105 52 R HN 0.397 nan 8.270 nan 0.000 0.515 53 G N 0.450 109.235 108.800 -0.026 0.000 2.159 53 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.227 53 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.227 53 G C 0.216 175.078 174.900 -0.062 0.000 0.986 53 G CA -0.435 44.641 45.100 -0.040 0.000 0.651 53 G HN 0.337 nan 8.290 nan 0.000 0.523 54 C N 1.276 120.538 119.300 -0.064 0.000 2.466 54 C HA 0.607 5.067 4.460 -0.000 0.000 0.379 54 C C 0.938 175.839 174.990 -0.148 0.000 1.251 54 C CA -0.503 58.461 59.018 -0.091 0.000 2.263 54 C CB 0.973 28.678 27.740 -0.059 0.000 2.511 54 C HN 0.435 nan 8.230 nan 0.000 0.573 55 K N 1.562 121.811 120.400 -0.253 0.000 2.205 55 K HA 0.585 4.905 4.320 -0.000 0.000 0.279 55 K C -0.991 175.460 176.600 -0.247 0.000 1.027 55 K CA -0.208 55.799 56.287 -0.468 0.000 0.932 55 K CB 1.038 32.904 32.500 -1.057 0.000 1.032 55 K HN 0.450 nan 8.250 nan 0.000 0.466 56 V N 4.518 124.379 119.914 -0.089 0.000 2.540 56 V HA 0.341 4.461 4.120 -0.000 0.000 0.302 56 V C -0.406 175.800 176.094 0.186 0.000 1.035 56 V CA -0.960 61.370 62.300 0.051 0.000 0.873 56 V CB 1.565 33.403 31.823 0.025 0.000 0.992 56 V HN 0.592 nan 8.190 nan 0.000 0.428 57 I N 4.537 125.201 120.570 0.158 0.000 2.297 57 I HA 0.275 4.445 4.170 -0.000 0.000 0.291 57 I C -0.014 176.133 176.117 0.051 0.000 1.033 57 I CA 0.005 61.371 61.300 0.110 0.000 1.253 57 I CB 1.614 39.627 38.000 0.022 0.000 1.396 57 I HN 0.356 nan 8.210 nan 0.000 0.476 58 V N 7.577 127.532 119.914 0.069 0.000 2.339 58 V HA 0.182 4.302 4.120 -0.000 0.000 0.261 58 V C 0.510 176.675 176.094 0.118 0.000 1.058 58 V CA -0.588 61.759 62.300 0.078 0.000 0.897 58 V CB 0.336 32.206 31.823 0.078 0.000 1.052 58 V HN 0.737 nan 8.190 nan 0.000 0.480 59 N N 4.974 123.719 118.700 0.074 0.000 2.524 59 N HA 0.370 5.110 4.740 -0.000 0.000 0.283 59 N C -1.061 174.545 175.510 0.161 0.000 1.142 59 N CA -0.131 52.952 53.050 0.055 0.000 0.984 59 N CB 1.803 40.266 38.487 -0.040 0.000 1.155 59 N HN 0.629 nan 8.380 nan 0.000 0.467 60 Y N -1.249 119.046 120.300 -0.008 0.000 2.609 60 Y HA 0.663 5.213 4.550 -0.000 0.000 0.336 60 Y C -0.527 175.377 175.900 0.007 0.000 1.129 60 Y CA -0.892 57.211 58.100 0.004 0.000 1.040 60 Y CB 0.875 39.338 38.460 0.006 0.000 1.310 60 Y HN 0.399 nan 8.280 nan 0.000 0.460 61 A N 1.145 123.960 122.820 -0.007 0.000 2.026 61 A HA 0.257 4.577 4.320 -0.000 0.000 0.201 61 A C 0.516 178.131 177.584 0.052 0.000 1.318 61 A CA 0.801 52.791 52.037 -0.077 0.000 0.857 61 A CB -0.300 18.697 19.000 -0.006 0.000 0.939 61 A HN 0.897 nan 8.150 nan 0.000 0.476 62 N N -0.915 117.911 118.700 0.209 0.000 2.782 62 N HA 0.073 4.813 4.740 -0.000 0.000 0.244 62 N C 0.200 175.865 175.510 0.259 0.000 1.029 62 N CA 0.419 53.594 53.050 0.208 0.000 0.999 62 N CB 0.268 38.825 38.487 0.117 0.000 1.634 62 N HN 0.058 nan 8.380 nan 0.000 0.478 63 S N 1.469 117.284 115.700 0.193 0.000 3.442 63 S HA -0.028 4.442 4.470 -0.000 0.000 0.237 63 S C 0.696 175.191 174.600 -0.176 0.000 0.992 63 S CA 0.240 58.470 58.200 0.049 0.000 1.381 63 S CB -0.732 62.494 63.200 0.044 0.000 1.566 63 S HN 0.308 nan 8.310 nan 0.000 0.559 64 T N 1.567 115.991 114.554 -0.215 0.000 2.737 64 T HA -0.088 4.262 4.350 -0.000 0.000 0.265 64 T C 1.819 176.290 174.700 -0.381 0.000 1.038 64 T CA 0.623 62.400 62.100 -0.538 0.000 1.144 64 T CB -0.058 68.715 68.868 -0.160 0.000 0.866 64 T HN 0.494 nan 8.240 nan 0.000 0.434 65 E N 0.935 121.023 120.200 -0.186 0.000 2.106 65 E HA -0.080 4.270 4.350 -0.000 0.000 0.192 65 E C 2.484 179.008 176.600 -0.127 0.000 0.984 65 E CA 0.816 57.141 56.400 -0.125 0.000 0.806 65 E CB -0.033 29.627 29.700 -0.066 0.000 0.750 65 E HN 0.378 nan 8.360 nan 0.000 0.458 66 S N 0.589 116.214 115.700 -0.125 0.000 2.368 66 S HA -0.134 4.336 4.470 -0.000 0.000 0.225 66 S C 2.067 176.597 174.600 -0.117 0.000 1.030 66 S CA 1.000 59.147 58.200 -0.089 0.000 0.999 66 S CB -0.146 63.023 63.200 -0.051 0.000 0.844 66 S HN 0.391 nan 8.310 nan 0.000 0.459 67 A N 1.882 124.564 122.820 -0.229 0.000 1.877 67 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 67 A C 2.077 179.564 177.584 -0.162 0.000 1.186 67 A CA 1.264 53.158 52.037 -0.239 0.000 0.620 67 A CB -0.466 18.177 19.000 -0.594 0.000 0.822 67 A HN 0.326 nan 8.150 nan 0.000 0.443 68 E N -0.075 120.012 120.200 -0.189 0.000 2.150 68 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 68 E C 1.867 178.431 176.600 -0.061 0.000 0.985 68 E CA 1.129 57.467 56.400 -0.103 0.000 0.814 68 E CB -0.262 29.379 29.700 -0.098 0.000 0.752 68 E HN 0.770 nan 8.360 nan 0.000 0.466 69 E N 0.137 120.298 120.200 -0.064 0.000 2.106 69 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 69 E C 2.144 178.730 176.600 -0.023 0.000 0.984 69 E CA 0.776 57.154 56.400 -0.037 0.000 0.806 69 E CB 0.197 29.876 29.700 -0.035 0.000 0.750 69 E HN 0.024 nan 8.360 nan 0.000 0.458 70 V N 0.547 120.446 119.914 -0.025 0.000 2.379 70 V HA -0.197 3.923 4.120 -0.000 0.000 0.245 70 V C 2.281 178.377 176.094 0.002 0.000 1.044 70 V CA 1.071 63.367 62.300 -0.007 0.000 1.036 70 V CB -0.226 31.597 31.823 0.000 0.000 0.664 70 V HN 0.129 nan 8.190 nan 0.000 0.453 71 V N 0.529 120.444 119.914 0.001 0.000 2.332 71 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 71 V C 2.724 178.828 176.094 0.016 0.000 1.055 71 V CA 2.218 64.530 62.300 0.019 0.000 1.038 71 V CB -1.098 30.737 31.823 0.020 0.000 0.651 71 V HN 0.565 nan 8.190 nan 0.000 0.450 72 A N -0.241 122.581 122.820 0.003 0.000 1.902 72 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 72 A C 2.413 179.999 177.584 0.003 0.000 1.181 72 A CA 2.021 54.059 52.037 0.003 0.000 0.623 72 A CB -0.751 18.246 19.000 -0.005 0.000 0.818 72 A HN 0.574 nan 8.150 nan 0.000 0.443 73 A N -0.080 122.741 122.820 0.001 0.000 1.898 73 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 73 A C 2.105 179.690 177.584 0.003 0.000 1.181 73 A CA 1.471 53.508 52.037 0.001 0.000 0.620 73 A CB -0.594 18.407 19.000 0.001 0.000 0.819 73 A HN 0.492 nan 8.150 nan 0.000 0.442 74 I N -0.643 119.930 120.570 0.005 0.000 2.226 74 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 74 I C 2.476 178.593 176.117 0.000 0.000 1.100 74 I CA 1.584 62.886 61.300 0.003 0.000 1.374 74 I CB -0.246 37.759 38.000 0.008 0.000 1.057 74 I HN 0.278 nan 8.210 nan 0.000 0.413 75 K N 0.767 121.172 120.400 0.007 0.000 2.057 75 K HA -0.219 4.101 4.320 -0.000 0.000 0.207 75 K C 2.156 178.757 176.600 0.002 0.000 1.049 75 K CA 1.251 57.542 56.287 0.007 0.000 0.931 75 K CB -0.124 32.386 32.500 0.017 0.000 0.714 75 K HN 0.145 nan 8.250 nan 0.000 0.440 76 K N 0.820 121.221 120.400 0.002 0.000 2.209 76 K HA -0.117 4.202 4.320 -0.000 0.000 0.204 76 K C 1.205 177.804 176.600 -0.002 0.000 1.048 76 K CA 1.188 57.475 56.287 0.000 0.000 0.940 76 K CB 0.115 32.616 32.500 0.001 0.000 0.729 76 K HN 0.053 nan 8.250 nan 0.000 0.451 77 N N -0.424 118.274 118.700 -0.004 0.000 2.461 77 N HA 0.019 4.759 4.740 -0.000 0.000 0.188 77 N C 0.599 176.104 175.510 -0.010 0.000 1.134 77 N CA 1.061 54.108 53.050 -0.006 0.000 0.878 77 N CB 1.072 39.555 38.487 -0.006 0.000 0.972 77 N HN 0.456 nan 8.380 nan 0.000 0.456 78 G N -0.997 107.797 108.800 -0.011 0.000 2.168 78 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.197 78 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.197 78 G C -0.095 174.789 174.900 -0.028 0.000 0.997 78 G CA -0.012 45.078 45.100 -0.016 0.000 0.658 78 G HN 0.311 nan 8.290 nan 0.000 0.513 79 S N -0.409 115.271 115.700 -0.033 0.000 2.570 79 S HA 0.580 5.050 4.470 -0.000 0.000 0.286 79 S C -0.947 173.616 174.600 -0.061 0.000 1.099 79 S CA -0.533 57.631 58.200 -0.061 0.000 0.913 79 S CB 1.979 65.138 63.200 -0.070 0.000 1.085 79 S HN 0.315 nan 8.310 nan 0.000 0.480 80 D N 1.491 121.823 120.400 -0.113 0.000 2.341 80 D HA 0.664 5.304 4.640 -0.000 0.000 0.245 80 D C -0.402 175.871 176.300 -0.046 0.000 1.106 80 D CA 0.204 54.164 54.000 -0.068 0.000 0.905 80 D CB 1.331 42.070 40.800 -0.102 0.000 1.202 80 D HN 0.657 nan 8.370 nan 0.000 0.426 81 A N 0.994 123.907 122.820 0.156 0.000 2.606 81 A HA 0.848 5.168 4.320 -0.000 0.000 0.293 81 A C -1.578 176.172 177.584 0.277 0.000 1.082 81 A CA -0.121 52.049 52.037 0.222 0.000 0.685 81 A CB 1.622 20.680 19.000 0.096 0.000 1.284 81 A HN 0.719 nan 8.150 nan 0.000 0.408 82 A N -0.597 122.355 122.820 0.220 0.000 2.612 82 A HA 0.731 5.051 4.320 -0.000 0.000 0.293 82 A C -0.390 177.232 177.584 0.063 0.000 1.075 82 A CA 0.037 52.124 52.037 0.082 0.000 0.680 82 A CB 0.469 19.432 19.000 -0.062 0.000 1.279 82 A HN 2.491 nan 8.150 nan 0.000 0.411 83 C N 0.101 119.434 119.300 0.056 0.000 2.454 83 C HA 0.955 5.415 4.460 -0.000 0.000 0.336 83 C C -0.466 174.595 174.990 0.117 0.000 1.189 83 C CA -0.801 58.289 59.018 0.121 0.000 1.877 83 C CB 0.479 28.316 27.740 0.161 0.000 2.348 83 C HN 0.840 nan 8.230 nan 0.000 0.508 84 V N 2.182 122.161 119.914 0.109 0.000 2.623 84 V HA 0.469 4.589 4.120 -0.000 0.000 0.304 84 V C -0.233 175.734 176.094 -0.212 0.000 1.054 84 V CA -0.414 61.868 62.300 -0.031 0.000 0.882 84 V CB 1.588 33.347 31.823 -0.107 0.000 1.002 84 V HN 1.000 nan 8.190 nan 0.000 0.424 85 K N 3.279 123.457 120.400 -0.371 0.000 2.205 85 K HA 0.805 5.125 4.320 -0.000 0.000 0.279 85 K C -0.441 175.933 176.600 -0.377 0.000 1.027 85 K CA 0.018 55.853 56.287 -0.754 0.000 0.932 85 K CB 1.229 33.340 32.500 -0.648 0.000 1.032 85 K HN 1.013 nan 8.250 nan 0.000 0.466 86 A N 3.379 125.993 122.820 -0.342 0.000 2.573 86 A HA 0.209 4.529 4.320 -0.000 0.000 0.299 86 A C -1.838 175.675 177.584 -0.118 0.000 1.060 86 A CA -0.929 51.007 52.037 -0.169 0.000 0.736 86 A CB 1.105 20.037 19.000 -0.114 0.000 1.280 86 A HN 0.737 nan 8.150 nan 0.000 0.401 87 N N 1.678 120.340 118.700 -0.064 0.000 2.437 87 N HA 0.332 5.072 4.740 -0.000 0.000 0.259 87 N C 1.037 176.554 175.510 0.011 0.000 0.983 87 N CA 0.067 53.102 53.050 -0.024 0.000 0.937 87 N CB 1.605 40.082 38.487 -0.017 0.000 1.122 87 N HN 1.151 nan 8.380 nan 0.000 0.499 88 V N 1.965 121.899 119.914 0.035 0.000 3.078 88 V HA 0.117 4.237 4.120 -0.000 0.000 0.265 88 V C 1.645 177.789 176.094 0.083 0.000 1.122 88 V CA 1.681 64.026 62.300 0.074 0.000 1.141 88 V CB -0.993 30.885 31.823 0.092 0.000 0.735 88 V HN 0.578 nan 8.190 nan 0.000 0.498 89 G N -0.072 108.763 108.800 0.058 0.000 2.744 89 G HA2 0.162 4.122 3.960 -0.000 0.000 0.211 89 G HA3 0.162 4.122 3.960 -0.000 0.000 0.211 89 G C 0.499 175.418 174.900 0.031 0.000 1.143 89 G CA 0.711 45.845 45.100 0.057 0.000 0.788 89 G HN 0.523 nan 8.290 nan 0.000 0.534 90 V N 1.196 121.121 119.914 0.017 0.000 2.349 90 V HA 0.133 4.253 4.120 -0.000 0.000 0.284 90 V C 1.240 177.320 176.094 -0.022 0.000 1.014 90 V CA -0.595 61.697 62.300 -0.013 0.000 0.826 90 V CB 1.564 33.380 31.823 -0.011 0.000 1.009 90 V HN -0.002 nan 8.190 nan 0.000 0.431 91 V N 3.290 123.153 119.914 -0.085 0.000 2.688 91 V HA -0.173 3.947 4.120 -0.000 0.000 0.256 91 V C 2.187 178.249 176.094 -0.052 0.000 1.084 91 V CA 1.768 63.996 62.300 -0.120 0.000 1.103 91 V CB -0.513 31.083 31.823 -0.379 0.000 0.688 91 V HN 0.886 nan 8.190 nan 0.000 0.480 92 E N 0.090 120.262 120.200 -0.046 0.000 2.106 92 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 92 E C 1.894 178.497 176.600 0.004 0.000 0.984 92 E CA 1.167 57.555 56.400 -0.020 0.000 0.806 92 E CB -0.372 29.313 29.700 -0.025 0.000 0.750 92 E HN 0.565 nan 8.360 nan 0.000 0.458 93 D N -0.028 120.374 120.400 0.002 0.000 2.117 93 D HA -0.084 4.556 4.640 -0.000 0.000 0.198 93 D C 1.827 178.151 176.300 0.040 0.000 0.982 93 D CA 0.759 54.762 54.000 0.004 0.000 0.828 93 D CB -0.109 40.684 40.800 -0.011 0.000 0.967 93 D HN 0.166 nan 8.370 nan 0.000 0.464 94 I N 0.020 120.639 120.570 0.082 0.000 2.179 94 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 94 I C 2.324 178.588 176.117 0.246 0.000 1.088 94 I CA 0.591 62.002 61.300 0.186 0.000 1.357 94 I CB -0.246 37.880 38.000 0.211 0.000 1.051 94 I HN -0.087 nan 8.210 nan 0.000 0.409 95 V N 0.988 120.992 119.914 0.151 0.000 2.295 95 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 95 V C 2.674 178.849 176.094 0.134 0.000 1.049 95 V CA 2.151 64.542 62.300 0.151 0.000 1.024 95 V CB -0.803 31.073 31.823 0.089 0.000 0.648 95 V HN 0.437 nan 8.190 nan 0.000 0.447 96 R N -0.086 120.458 120.500 0.073 0.000 2.073 96 R HA -0.211 4.129 4.340 -0.000 0.000 0.234 96 R C 2.410 178.711 176.300 0.002 0.000 1.134 96 R CA 2.297 58.414 56.100 0.029 0.000 0.952 96 R CB -0.373 29.927 30.300 0.001 0.000 0.850 96 R HN 0.533 nan 8.270 nan 0.000 0.433 97 M N -0.137 119.463 119.600 0.000 0.000 2.106 97 M HA -0.208 4.272 4.480 -0.000 0.000 0.259 97 M C 1.468 177.657 176.300 -0.185 0.000 1.068 97 M CA 1.895 57.138 55.300 -0.096 0.000 1.100 97 M CB -0.170 32.363 32.600 -0.113 0.000 1.351 97 M HN 0.197 nan 8.290 nan 0.000 0.404 98 F N 0.659 120.520 119.950 -0.150 0.000 2.259 98 F HA -0.112 4.415 4.527 -0.000 0.000 0.298 98 F C 2.228 177.759 175.800 -0.449 0.000 1.088 98 F CA 1.552 59.360 58.000 -0.320 0.000 1.358 98 F CB -0.236 38.531 39.000 -0.387 0.000 1.040 98 F HN 0.252 nan 8.300 nan 0.000 0.505 99 E N -0.007 120.123 120.200 -0.117 0.000 2.072 99 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 99 E C 2.057 178.603 176.600 -0.090 0.000 0.985 99 E CA 1.307 57.657 56.400 -0.083 0.000 0.801 99 E CB -0.172 29.535 29.700 0.011 0.000 0.750 99 E HN 0.478 nan 8.360 nan 0.000 0.452 100 E N 0.630 120.771 120.200 -0.098 0.000 2.051 100 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 100 E C 2.162 178.671 176.600 -0.152 0.000 0.991 100 E CA 0.828 57.161 56.400 -0.110 0.000 0.799 100 E CB -0.149 29.486 29.700 -0.109 0.000 0.748 100 E HN 0.216 nan 8.360 nan 0.000 0.449 101 A N 1.362 124.065 122.820 -0.195 0.000 1.873 101 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 101 A C 2.578 180.074 177.584 -0.146 0.000 1.193 101 A CA 2.267 54.178 52.037 -0.211 0.000 0.629 101 A CB -1.203 17.610 19.000 -0.312 0.000 0.826 101 A HN 0.258 nan 8.150 nan 0.000 0.447 102 V N -2.576 117.270 119.914 -0.113 0.000 2.759 102 V HA -0.144 3.976 4.120 -0.000 0.000 0.256 102 V C 1.882 177.957 176.094 -0.033 0.000 1.080 102 V CA 2.371 64.652 62.300 -0.033 0.000 1.101 102 V CB -0.794 31.037 31.823 0.015 0.000 0.698 102 V HN 0.497 nan 8.190 nan 0.000 0.477 103 K N 0.032 120.388 120.400 -0.073 0.000 2.305 103 K HA 0.287 4.607 4.320 -0.000 0.000 0.199 103 K C 1.953 178.475 176.600 -0.129 0.000 1.047 103 K CA 1.035 57.279 56.287 -0.072 0.000 0.976 103 K CB -0.152 32.310 32.500 -0.064 0.000 0.765 103 K HN 0.492 nan 8.250 nan 0.000 0.474 104 I N -0.327 120.101 120.570 -0.236 0.000 2.133 104 I HA -0.221 3.949 4.170 -0.000 0.000 0.238 104 I C 1.067 176.865 176.117 -0.532 0.000 1.074 104 I CA 1.425 62.434 61.300 -0.484 0.000 1.342 104 I CB 0.028 37.588 38.000 -0.734 0.000 1.053 104 I HN 0.059 nan 8.210 nan 0.000 0.404 105 F N -0.053 119.886 119.950 -0.019 0.000 2.682 105 F HA 0.380 4.907 4.527 -0.000 0.000 0.308 105 F C 1.598 177.395 175.800 -0.005 0.000 1.093 105 F CA 0.174 58.167 58.000 -0.011 0.000 1.244 105 F CB 0.193 39.185 39.000 -0.013 0.000 1.052 105 F HN 0.176 nan 8.300 nan 0.000 0.573 106 G N 0.969 109.834 108.800 0.109 0.000 2.253 106 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.251 106 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.251 106 G C 0.388 175.335 174.900 0.078 0.000 0.998 106 G CA 0.534 45.681 45.100 0.078 0.000 0.621 106 G HN 0.541 nan 8.290 nan 0.000 0.524 107 K N -2.037 118.423 120.400 0.100 0.000 2.672 107 K HA 0.798 5.118 4.320 -0.000 0.000 0.295 107 K C -2.123 174.538 176.600 0.102 0.000 1.042 107 K CA -1.283 55.057 56.287 0.088 0.000 0.869 107 K CB 1.136 33.676 32.500 0.067 0.000 1.541 107 K HN 0.535 nan 8.250 nan 0.000 0.396 108 L N 1.662 122.943 121.223 0.096 0.000 2.476 108 L HA 0.384 4.724 4.340 -0.000 0.000 0.269 108 L C -0.765 176.152 176.870 0.079 0.000 0.965 108 L CA -0.043 54.858 54.840 0.101 0.000 0.845 108 L CB 1.800 43.948 42.059 0.149 0.000 1.259 108 L HN 0.876 nan 8.230 nan 0.000 0.403 109 D N 3.663 124.097 120.400 0.057 0.000 2.431 109 D HA 0.305 4.945 4.640 -0.000 0.000 0.227 109 D C 0.087 176.409 176.300 0.036 0.000 1.030 109 D CA 0.955 54.977 54.000 0.037 0.000 0.897 109 D CB 1.382 42.193 40.800 0.018 0.000 1.058 109 D HN 0.290 nan 8.370 nan 0.000 0.500 110 I N 0.971 121.567 120.570 0.042 0.000 2.582 110 I HA 0.249 4.419 4.170 -0.000 0.000 0.292 110 I C -0.998 175.155 176.117 0.061 0.000 1.066 110 I CA -0.815 60.508 61.300 0.038 0.000 1.053 110 I CB 3.286 41.296 38.000 0.017 0.000 1.241 110 I HN -0.394 nan 8.210 nan 0.000 0.421 111 V N 4.501 124.459 119.914 0.073 0.000 2.483 111 V HA 0.324 4.444 4.120 -0.000 0.000 0.297 111 V C -0.827 175.311 176.094 0.072 0.000 1.027 111 V CA -0.518 61.844 62.300 0.104 0.000 0.855 111 V CB 1.732 33.676 31.823 0.201 0.000 0.995 111 V HN 0.819 nan 8.190 nan 0.000 0.424 112 C N 3.641 122.977 119.300 0.059 0.000 2.264 112 C HA 0.488 4.948 4.460 -0.000 0.000 0.322 112 C C 0.915 175.938 174.990 0.055 0.000 1.210 112 C CA -0.528 58.517 59.018 0.046 0.000 1.539 112 C CB 0.482 28.243 27.740 0.035 0.000 2.167 112 C HN 0.863 nan 8.230 nan 0.000 0.463 113 S N 2.605 118.339 115.700 0.057 0.000 2.400 113 S HA 0.167 4.637 4.470 -0.000 0.000 0.295 113 S C 0.685 175.312 174.600 0.045 0.000 1.113 113 S CA -0.140 58.096 58.200 0.061 0.000 1.064 113 S CB -0.254 62.981 63.200 0.057 0.000 0.990 113 S HN 0.855 nan 8.310 nan 0.000 0.502 114 N N 3.283 122.011 118.700 0.046 0.000 2.360 114 N HA 0.155 4.895 4.740 -0.000 0.000 0.211 114 N C -0.271 175.266 175.510 0.045 0.000 1.147 114 N CA -0.149 52.926 53.050 0.042 0.000 0.866 114 N CB 0.502 39.016 38.487 0.043 0.000 1.206 114 N HN 0.446 nan 8.380 nan 0.000 0.478 115 S N -0.086 115.643 115.700 0.049 0.000 2.593 115 S HA 0.444 4.914 4.470 -0.000 0.000 0.300 115 S C 0.236 174.862 174.600 0.042 0.000 1.267 115 S CA 0.464 58.694 58.200 0.050 0.000 1.065 115 S CB 0.518 63.749 63.200 0.052 0.000 0.807 115 S HN 0.528 nan 8.310 nan 0.000 0.499 116 G N 0.657 109.487 108.800 0.050 0.000 2.632 116 G HA2 0.555 4.515 3.960 -0.000 0.000 0.292 116 G HA3 0.555 4.515 3.960 -0.000 0.000 0.292 116 G C -1.113 173.831 174.900 0.075 0.000 1.465 116 G CA -0.398 44.730 45.100 0.048 0.000 0.824 116 G HN 1.019 nan 8.290 nan 0.000 0.509 117 V N -1.691 118.272 119.914 0.082 0.000 2.914 117 V HA 0.899 5.019 4.120 -0.000 0.000 0.314 117 V C -0.233 175.943 176.094 0.136 0.000 1.084 117 V CA -1.098 61.254 62.300 0.088 0.000 0.963 117 V CB 1.285 33.143 31.823 0.058 0.000 1.025 117 V HN 1.043 nan 8.190 nan 0.000 0.432 118 V N 1.997 121.936 119.914 0.042 0.000 2.973 118 V HA 0.892 5.012 4.120 -0.000 0.000 0.314 118 V C 0.093 176.129 176.094 -0.097 0.000 1.066 118 V CA 0.525 62.742 62.300 -0.139 0.000 1.021 118 V CB 2.109 33.776 31.823 -0.259 0.000 1.076 118 V HN 1.446 nan 8.190 nan 0.000 0.462 119 S N 3.090 118.625 115.700 -0.275 0.000 2.537 119 S HA 0.730 5.200 4.470 -0.000 0.000 0.271 119 S C -1.686 172.697 174.600 -0.361 0.000 1.148 119 S CA -0.432 57.675 58.200 -0.154 0.000 0.868 119 S CB 1.201 64.365 63.200 -0.060 0.000 1.115 119 S HN 0.535 nan 8.310 nan 0.000 0.461 120 F N 1.388 121.403 119.950 0.107 0.000 2.569 120 F HA 0.781 5.308 4.527 -0.000 0.000 0.312 120 F C 0.551 176.422 175.800 0.119 0.000 1.109 120 F CA 0.056 58.147 58.000 0.151 0.000 0.919 120 F CB 2.712 41.769 39.000 0.095 0.000 1.211 120 F HN 0.963 nan 8.300 nan 0.000 0.446 121 G N 1.622 110.633 108.800 0.351 0.000 2.341 121 G HA2 0.145 4.105 3.960 -0.000 0.000 0.300 121 G HA3 0.145 4.105 3.960 -0.000 0.000 0.300 121 G C -2.161 172.885 174.900 0.243 0.000 1.706 121 G CA -1.028 44.225 45.100 0.255 0.000 0.916 121 G HN 0.777 nan 8.290 nan 0.000 0.716 122 H N 1.853 121.000 119.070 0.127 0.000 2.897 122 H HA 0.119 4.675 4.556 -0.000 0.000 0.347 122 H C 1.778 177.162 175.328 0.092 0.000 1.068 122 H CA 1.084 57.193 56.048 0.101 0.000 1.426 122 H CB 1.794 31.601 29.762 0.074 0.000 1.410 122 H HN 0.499 nan 8.280 nan 0.000 0.597 123 V N 6.008 126.038 119.914 0.194 0.000 2.370 123 V HA -0.335 3.785 4.120 -0.000 0.000 0.252 123 V C 2.460 178.694 176.094 0.233 0.000 1.068 123 V CA 2.803 65.214 62.300 0.187 0.000 1.061 123 V CB -0.507 31.370 31.823 0.091 0.000 0.656 123 V HN 0.899 nan 8.190 nan 0.000 0.455 124 K N -0.843 119.777 120.400 0.367 0.000 2.209 124 K HA -0.179 4.141 4.320 -0.000 0.000 0.204 124 K C 1.300 177.952 176.600 0.087 0.000 1.048 124 K CA 1.982 58.359 56.287 0.151 0.000 0.940 124 K CB -0.412 32.095 32.500 0.012 0.000 0.729 124 K HN 0.493 nan 8.250 nan 0.000 0.451 125 D N 1.263 121.733 120.400 0.116 0.000 2.349 125 D HA 0.056 4.696 4.640 -0.000 0.000 0.214 125 D C -0.072 176.287 176.300 0.099 0.000 1.063 125 D CA 0.049 54.101 54.000 0.087 0.000 0.847 125 D CB 0.521 41.374 40.800 0.088 0.000 0.933 125 D HN -0.017 nan 8.370 nan 0.000 0.513 126 V N 2.338 122.322 119.914 0.118 0.000 2.521 126 V HA 0.108 4.228 4.120 -0.000 0.000 0.286 126 V C 1.027 177.178 176.094 0.095 0.000 1.034 126 V CA -0.078 62.297 62.300 0.125 0.000 1.045 126 V CB 0.990 32.910 31.823 0.161 0.000 0.974 126 V HN 0.167 nan 8.190 nan 0.000 0.480 127 T N 2.948 117.561 114.554 0.099 0.000 2.943 127 T HA 0.427 4.776 4.350 -0.000 0.000 0.284 127 T C -1.912 172.844 174.700 0.093 0.000 1.015 127 T CA -2.097 60.047 62.100 0.073 0.000 1.042 127 T CB 1.907 70.815 68.868 0.066 0.000 1.055 127 T HN 0.367 nan 8.240 nan 0.000 0.500 128 P HA -0.098 nan 4.420 nan 0.000 0.218 128 P C 1.589 178.960 177.300 0.119 0.000 1.149 128 P CA 0.819 63.947 63.100 0.047 0.000 0.817 128 P CB 0.123 31.818 31.700 -0.009 0.000 0.785 129 E N 0.233 120.489 120.200 0.094 0.000 2.106 129 E HA -0.219 4.131 4.350 -0.000 0.000 0.192 129 E C 1.919 178.593 176.600 0.123 0.000 0.984 129 E CA 1.230 57.688 56.400 0.097 0.000 0.806 129 E CB -0.851 28.890 29.700 0.068 0.000 0.750 129 E HN 0.273 nan 8.360 nan 0.000 0.458 130 E N 0.866 121.146 120.200 0.132 0.000 2.072 130 E HA -0.138 4.212 4.350 -0.000 0.000 0.190 130 E C 1.845 178.547 176.600 0.170 0.000 0.982 130 E CA 0.688 57.168 56.400 0.132 0.000 0.803 130 E CB -0.524 29.251 29.700 0.124 0.000 0.755 130 E HN 0.242 nan 8.360 nan 0.000 0.453 131 F N 1.392 121.382 119.950 0.067 0.000 2.102 131 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 131 F C 1.652 177.528 175.800 0.126 0.000 1.105 131 F CA 2.086 60.136 58.000 0.084 0.000 1.239 131 F CB -0.291 38.696 39.000 -0.021 0.000 0.991 131 F HN 0.031 nan 8.300 nan 0.000 0.474 132 D N -0.013 120.605 120.400 0.365 0.000 2.144 132 D HA -0.184 4.456 4.640 -0.000 0.000 0.199 132 D C 2.376 178.771 176.300 0.157 0.000 0.984 132 D CA 1.080 55.238 54.000 0.263 0.000 0.834 132 D CB -0.507 40.412 40.800 0.198 0.000 0.955 132 D HN 0.323 nan 8.370 nan 0.000 0.465 133 R N 0.851 121.424 120.500 0.122 0.000 2.083 133 R HA -0.134 4.206 4.340 -0.000 0.000 0.237 133 R C 2.100 178.435 176.300 0.059 0.000 1.137 133 R CA 1.276 57.427 56.100 0.084 0.000 0.951 133 R CB -0.216 30.129 30.300 0.075 0.000 0.851 133 R HN 0.030 nan 8.270 nan 0.000 0.434 134 V N 0.321 120.257 119.914 0.036 0.000 2.323 134 V HA -0.190 3.930 4.120 -0.000 0.000 0.244 134 V C 2.083 178.118 176.094 -0.099 0.000 1.041 134 V CA 1.670 63.947 62.300 -0.038 0.000 1.025 134 V CB -0.614 31.163 31.823 -0.078 0.000 0.656 134 V HN 0.220 nan 8.190 nan 0.000 0.451 135 F N 0.887 120.684 119.950 -0.255 0.000 2.234 135 F HA -0.129 4.398 4.527 -0.000 0.000 0.299 135 F C 2.560 178.338 175.800 -0.038 0.000 1.087 135 F CA 1.736 59.614 58.000 -0.204 0.000 1.340 135 F CB -0.982 37.845 39.000 -0.289 0.000 1.031 135 F HN 0.083 nan 8.300 nan 0.000 0.500 136 T N 0.262 114.911 114.554 0.157 0.000 2.821 136 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 136 T C 2.094 176.857 174.700 0.105 0.000 1.046 136 T CA 1.400 63.584 62.100 0.141 0.000 1.139 136 T CB -0.233 68.705 68.868 0.118 0.000 0.871 136 T HN 0.162 nan 8.240 nan 0.000 0.454 137 I N 0.887 121.490 120.570 0.055 0.000 2.364 137 I HA -0.019 4.151 4.170 -0.000 0.000 0.241 137 I C 2.173 178.293 176.117 0.006 0.000 1.082 137 I CA 0.622 61.947 61.300 0.040 0.000 1.401 137 I CB -0.194 37.823 38.000 0.029 0.000 1.126 137 I HN 0.048 nan 8.210 nan 0.000 0.429 138 N N 0.288 118.939 118.700 -0.081 0.000 2.309 138 N HA -0.088 4.651 4.740 -0.000 0.000 0.182 138 N C 1.478 176.901 175.510 -0.145 0.000 1.018 138 N CA 1.517 54.471 53.050 -0.160 0.000 0.876 138 N CB -0.247 38.040 38.487 -0.334 0.000 0.972 138 N HN 0.357 nan 8.380 nan 0.000 0.434 139 T N -0.670 113.820 114.554 -0.107 0.000 3.238 139 T HA 0.130 4.480 4.350 -0.000 0.000 0.242 139 T C 1.783 176.630 174.700 0.244 0.000 0.980 139 T CA -0.172 61.958 62.100 0.050 0.000 1.235 139 T CB 0.507 69.316 68.868 -0.099 0.000 1.069 139 T HN 0.005 nan 8.240 nan 0.000 0.407 140 R N 1.092 121.731 120.500 0.231 0.000 2.083 140 R HA -0.080 4.260 4.340 -0.000 0.000 0.237 140 R C 2.550 179.058 176.300 0.346 0.000 1.137 140 R CA 1.947 58.223 56.100 0.293 0.000 0.951 140 R CB -0.871 29.609 30.300 0.300 0.000 0.851 140 R HN 0.415 nan 8.270 nan 0.000 0.434 141 G N 0.322 109.270 108.800 0.246 0.000 2.446 141 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.217 141 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.217 141 G C 1.265 176.277 174.900 0.187 0.000 1.168 141 G CA 0.684 45.917 45.100 0.222 0.000 0.771 141 G HN 0.426 nan 8.290 nan 0.000 0.551 142 Q N -0.815 119.064 119.800 0.131 0.000 2.124 142 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 142 Q C 2.273 178.255 176.000 -0.029 0.000 0.977 142 Q CA 1.012 56.860 55.803 0.075 0.000 0.850 142 Q CB -0.267 28.522 28.738 0.086 0.000 0.901 142 Q HN 0.539 nan 8.270 nan 0.000 0.429 143 F N 0.542 120.355 119.950 -0.229 0.000 2.102 143 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 143 F C 1.594 177.044 175.800 -0.583 0.000 1.105 143 F CA 1.327 58.956 58.000 -0.619 0.000 1.239 143 F CB -0.133 38.311 39.000 -0.927 0.000 0.991 143 F HN -0.073 nan 8.300 nan 0.000 0.474 144 F N -0.787 119.239 119.950 0.127 0.000 2.367 144 F HA -0.060 4.467 4.527 -0.000 0.000 0.298 144 F C 2.261 178.037 175.800 -0.040 0.000 1.094 144 F CA 0.780 58.820 58.000 0.065 0.000 1.409 144 F CB -1.067 38.008 39.000 0.125 0.000 1.064 144 F HN -0.224 nan 8.300 nan 0.000 0.528 145 V N -0.232 119.747 119.914 0.108 0.000 2.427 145 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 145 V C 2.529 178.580 176.094 -0.072 0.000 1.051 145 V CA 1.665 64.039 62.300 0.123 0.000 1.048 145 V CB -1.081 30.856 31.823 0.190 0.000 0.666 145 V HN 0.334 nan 8.190 nan 0.000 0.456 146 A N -0.091 122.617 122.820 -0.187 0.000 1.898 146 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 146 A C 2.404 179.791 177.584 -0.328 0.000 1.181 146 A CA 1.876 53.742 52.037 -0.285 0.000 0.620 146 A CB -0.533 18.194 19.000 -0.456 0.000 0.819 146 A HN 0.463 nan 8.150 nan 0.000 0.442 147 R N -0.416 119.845 120.500 -0.399 0.000 2.073 147 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 147 R C 1.820 178.016 176.300 -0.174 0.000 1.134 147 R CA 1.685 57.626 56.100 -0.265 0.000 0.952 147 R CB -0.191 30.029 30.300 -0.133 0.000 0.850 147 R HN 0.446 nan 8.270 nan 0.000 0.433 148 E N 0.218 120.245 120.200 -0.289 0.000 2.150 148 E HA -0.112 4.237 4.350 -0.000 0.000 0.193 148 E C 1.818 177.993 176.600 -0.708 0.000 0.985 148 E CA 1.089 57.191 56.400 -0.497 0.000 0.814 148 E CB -0.191 29.081 29.700 -0.713 0.000 0.752 148 E HN 0.448 nan 8.360 nan 0.000 0.466 149 A N 0.821 123.221 122.820 -0.700 0.000 1.902 149 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 149 A C 2.152 179.665 177.584 -0.119 0.000 1.181 149 A CA 1.425 53.287 52.037 -0.293 0.000 0.623 149 A CB -0.864 18.115 19.000 -0.035 0.000 0.818 149 A HN 0.338 nan 8.150 nan 0.000 0.443 150 Y N 1.022 121.197 120.300 -0.208 0.000 2.165 150 Y HA -0.242 4.308 4.550 -0.000 0.000 0.286 150 Y C 2.164 177.972 175.900 -0.154 0.000 1.155 150 Y CA 2.322 60.326 58.100 -0.160 0.000 1.164 150 Y CB -0.279 38.070 38.460 -0.184 0.000 0.978 150 Y HN 0.292 nan 8.280 nan 0.000 0.513 151 K N -1.165 119.022 120.400 -0.355 0.000 2.057 151 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 151 K C 1.606 177.888 176.600 -0.530 0.000 1.049 151 K CA 2.002 57.987 56.287 -0.502 0.000 0.931 151 K CB -0.326 31.879 32.500 -0.491 0.000 0.714 151 K HN 0.517 nan 8.250 nan 0.000 0.440 152 H N -0.407 118.561 119.070 -0.170 0.000 2.592 152 H HA 0.186 4.742 4.556 -0.000 0.000 0.265 152 H C 0.147 175.457 175.328 -0.029 0.000 0.955 152 H CA -0.295 55.724 56.048 -0.048 0.000 1.175 152 H CB 0.263 30.088 29.762 0.105 0.000 1.433 152 H HN -0.062 nan 8.280 nan 0.000 0.537 153 L N 1.770 123.005 121.223 0.019 0.000 2.461 153 L HA 0.001 4.341 4.340 -0.000 0.000 0.272 153 L C 0.602 177.453 176.870 -0.031 0.000 1.197 153 L CA -0.238 54.612 54.840 0.016 0.000 0.836 153 L CB 0.602 42.659 42.059 -0.003 0.000 1.105 153 L HN 0.264 nan 8.230 nan 0.000 0.477 154 E N 2.287 122.488 120.200 0.002 0.000 2.404 154 E HA 0.104 4.453 4.350 -0.000 0.000 0.261 154 E C -0.051 176.535 176.600 -0.023 0.000 1.074 154 E CA -0.316 56.080 56.400 -0.008 0.000 0.917 154 E CB 0.721 30.427 29.700 0.010 0.000 0.965 154 E HN 0.233 nan 8.360 nan 0.000 0.433 155 I N 1.138 121.693 120.570 -0.025 0.000 2.683 155 I HA -0.016 4.154 4.170 -0.000 0.000 0.286 155 I C 1.564 177.682 176.117 0.002 0.000 1.175 155 I CA 1.134 62.424 61.300 -0.016 0.000 1.429 155 I CB -0.342 37.652 38.000 -0.009 0.000 1.371 155 I HN 0.800 nan 8.210 nan 0.000 0.569 156 G N 4.385 113.192 108.800 0.012 0.000 2.157 156 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.248 156 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.248 156 G C 0.657 175.566 174.900 0.013 0.000 0.979 156 G CA 0.024 45.136 45.100 0.020 0.000 0.650 156 G HN 1.038 nan 8.290 nan 0.000 0.529 157 G N -0.760 108.045 108.800 0.009 0.000 2.583 157 G HA2 0.518 4.478 3.960 -0.000 0.000 0.275 157 G HA3 0.518 4.478 3.960 -0.000 0.000 0.275 157 G C 0.052 174.956 174.900 0.007 0.000 1.342 157 G CA -0.252 44.853 45.100 0.009 0.000 1.030 157 G HN 0.433 nan 8.290 nan 0.000 0.520 158 R N -1.126 119.379 120.500 0.009 0.000 2.604 158 R HA 0.439 4.779 4.340 -0.000 0.000 0.281 158 R C -1.812 174.494 176.300 0.011 0.000 1.020 158 R CA -0.822 55.276 56.100 -0.003 0.000 0.899 158 R CB 1.773 32.062 30.300 -0.019 0.000 1.205 158 R HN 0.381 nan 8.270 nan 0.000 0.450 159 L N 3.510 124.734 121.223 0.001 0.000 2.404 159 L HA 0.574 4.914 4.340 -0.000 0.000 0.272 159 L C -1.503 175.365 176.870 -0.005 0.000 0.980 159 L CA -0.484 54.360 54.840 0.008 0.000 0.836 159 L CB 1.499 43.557 42.059 -0.001 0.000 1.238 159 L HN 0.542 nan 8.230 nan 0.000 0.408 160 I N 5.940 126.514 120.570 0.007 0.000 2.410 160 I HA 0.447 4.617 4.170 -0.000 0.000 0.286 160 I C -0.447 175.678 176.117 0.014 0.000 1.009 160 I CA -0.107 61.196 61.300 0.004 0.000 1.111 160 I CB 1.583 39.586 38.000 0.004 0.000 1.262 160 I HN 0.477 nan 8.210 nan 0.000 0.443 161 L N 5.212 126.441 121.223 0.011 0.000 2.375 161 L HA 0.602 4.942 4.340 -0.000 0.000 0.268 161 L C -0.142 176.737 176.870 0.014 0.000 1.058 161 L CA -0.886 53.965 54.840 0.018 0.000 0.803 161 L CB 1.233 43.307 42.059 0.026 0.000 1.212 161 L HN 0.502 nan 8.230 nan 0.000 0.451 162 M N 1.026 120.633 119.600 0.012 0.000 2.129 162 M HA 0.535 5.015 4.480 -0.000 0.000 0.348 162 M C -0.117 176.165 176.300 -0.030 0.000 1.116 162 M CA -0.172 55.129 55.300 0.002 0.000 1.022 162 M CB 0.946 33.553 32.600 0.012 0.000 1.599 162 M HN 0.564 nan 8.290 nan 0.000 0.449 163 G N 1.763 110.544 108.800 -0.033 0.000 3.099 163 G HA2 0.803 4.763 3.960 -0.000 0.000 0.151 163 G HA3 0.803 4.763 3.960 -0.000 0.000 0.151 163 G C -1.242 173.625 174.900 -0.056 0.000 1.265 163 G CA -0.145 44.912 45.100 -0.072 0.000 0.981 163 G HN 0.867 nan 8.290 nan 0.000 0.601 164 S N -2.393 113.277 115.700 -0.051 0.000 2.622 164 S HA 0.143 4.613 4.470 -0.000 0.000 0.275 164 S C 0.577 175.172 174.600 -0.008 0.000 1.112 164 S CA -0.077 58.122 58.200 -0.003 0.000 0.837 164 S CB 0.814 64.029 63.200 0.025 0.000 1.082 164 S HN 0.964 nan 8.310 nan 0.000 0.456 165 I N 2.786 123.363 120.570 0.012 0.000 2.454 165 I HA -0.102 4.068 4.170 -0.000 0.000 0.254 165 I C 2.208 178.322 176.117 -0.005 0.000 1.156 165 I CA 2.396 63.693 61.300 -0.006 0.000 1.433 165 I CB -0.245 37.741 38.000 -0.023 0.000 1.082 165 I HN 0.942 nan 8.210 nan 0.000 0.432 166 T N -2.056 112.516 114.554 0.029 0.000 2.962 166 T HA -0.043 4.306 4.350 -0.000 0.000 0.270 166 T C 1.941 176.634 174.700 -0.011 0.000 1.088 166 T CA 0.794 62.926 62.100 0.053 0.000 1.127 166 T CB -1.121 67.867 68.868 0.200 0.000 0.883 166 T HN 0.461 nan 8.240 nan 0.000 0.493 167 G N 1.199 109.964 108.800 -0.057 0.000 2.450 167 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.220 167 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.220 167 G C 1.477 176.344 174.900 -0.055 0.000 1.130 167 G CA 0.741 45.788 45.100 -0.088 0.000 0.760 167 G HN 0.642 nan 8.290 nan 0.000 0.557 168 Q N -0.587 119.193 119.800 -0.034 0.000 2.214 168 Q HA 0.481 4.821 4.340 -0.000 0.000 0.229 168 Q C 1.125 177.118 176.000 -0.012 0.000 0.835 168 Q CA -0.114 55.675 55.803 -0.023 0.000 0.953 168 Q CB 1.008 29.733 28.738 -0.021 0.000 1.131 168 Q HN 0.392 nan 8.270 nan 0.000 0.501 169 A N 1.520 124.336 122.820 -0.008 0.000 2.583 169 A HA -0.058 4.262 4.320 -0.000 0.000 0.231 169 A C 0.602 178.189 177.584 0.004 0.000 1.065 169 A CA 0.665 52.699 52.037 -0.004 0.000 0.760 169 A CB 0.325 19.323 19.000 -0.003 0.000 1.001 169 A HN 0.237 nan 8.150 nan 0.000 0.509 170 K N 0.590 120.994 120.400 0.005 0.000 2.440 170 K HA 0.331 4.651 4.320 -0.000 0.000 0.207 170 K C 0.552 177.162 176.600 0.017 0.000 1.112 170 K CA 0.760 57.054 56.287 0.011 0.000 1.036 170 K CB 0.935 33.441 32.500 0.010 0.000 0.935 170 K HN 0.707 nan 8.250 nan 0.000 0.564 171 A N 1.182 124.012 122.820 0.017 0.000 2.605 171 A HA 0.246 4.566 4.320 -0.000 0.000 0.292 171 A C -0.213 177.385 177.584 0.024 0.000 1.055 171 A CA -0.228 51.824 52.037 0.025 0.000 0.969 171 A CB 0.588 19.610 19.000 0.036 0.000 1.236 171 A HN -0.033 nan 8.150 nan 0.000 0.534 172 V N 3.586 123.514 119.914 0.023 0.000 2.320 172 V HA 0.295 4.415 4.120 -0.000 0.000 0.265 172 V C -1.934 174.199 176.094 0.066 0.000 1.048 172 V CA -1.301 61.015 62.300 0.026 0.000 0.865 172 V CB 0.642 32.475 31.823 0.017 0.000 1.043 172 V HN 0.492 nan 8.190 nan 0.000 0.474 173 P HA 0.294 nan 4.420 nan 0.000 0.276 173 P C -0.190 177.187 177.300 0.129 0.000 1.244 173 P CA -0.532 62.604 63.100 0.060 0.000 0.801 173 P CB 0.635 32.359 31.700 0.040 0.000 1.006 174 K N -0.311 120.153 120.400 0.105 0.000 3.035 174 K HA -0.217 4.103 4.320 -0.000 0.000 0.262 174 K C 0.352 177.154 176.600 0.337 0.000 1.024 174 K CA 0.721 57.129 56.287 0.201 0.000 0.748 174 K CB -2.072 30.577 32.500 0.249 0.000 1.247 174 K HN 0.662 nan 8.250 nan 0.000 0.482 175 H N -2.109 117.002 119.070 0.068 0.000 2.904 175 H HA 0.267 4.823 4.556 -0.000 0.000 0.242 175 H C 1.399 176.738 175.328 0.017 0.000 1.193 175 H CA 0.475 56.518 56.048 -0.009 0.000 0.946 175 H CB 0.687 30.437 29.762 -0.020 0.000 2.135 175 H HN 0.351 nan 8.280 nan 0.000 0.652 176 A N 0.203 123.064 122.820 0.068 0.000 1.902 176 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 176 A C 2.210 179.816 177.584 0.036 0.000 1.181 176 A CA 1.488 53.555 52.037 0.050 0.000 0.623 176 A CB -0.573 18.470 19.000 0.071 0.000 0.818 176 A HN 0.219 nan 8.150 nan 0.000 0.443 177 V N -1.395 118.543 119.914 0.041 0.000 2.237 177 V HA -0.290 3.830 4.120 -0.000 0.000 0.245 177 V C 2.342 178.355 176.094 -0.135 0.000 1.046 177 V CA 2.207 64.539 62.300 0.053 0.000 1.007 177 V CB -1.146 30.709 31.823 0.054 0.000 0.638 177 V HN 0.693 nan 8.190 nan 0.000 0.445 178 Y N 1.591 121.637 120.300 -0.425 0.000 2.070 178 Y HA -0.280 4.270 4.550 -0.000 0.000 0.280 178 Y C 2.822 178.437 175.900 -0.474 0.000 1.148 178 Y CA 2.065 59.817 58.100 -0.580 0.000 1.125 178 Y CB -0.544 37.295 38.460 -1.034 0.000 0.975 178 Y HN 0.216 nan 8.280 nan 0.000 0.492 179 S N 0.070 115.538 115.700 -0.386 0.000 2.365 179 S HA -0.221 4.249 4.470 -0.000 0.000 0.225 179 S C 2.229 176.659 174.600 -0.284 0.000 1.039 179 S CA 1.331 59.374 58.200 -0.261 0.000 1.033 179 S CB -1.310 61.864 63.200 -0.043 0.000 0.887 179 S HN 0.739 nan 8.310 nan 0.000 0.447 180 G N 1.532 110.222 108.800 -0.183 0.000 2.422 180 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 180 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 180 G C 1.647 176.375 174.900 -0.287 0.000 1.146 180 G CA 1.336 46.386 45.100 -0.085 0.000 0.769 180 G HN 0.671 nan 8.290 nan 0.000 0.547 181 S N 0.246 115.524 115.700 -0.703 0.000 2.423 181 S HA 0.012 4.482 4.470 -0.000 0.000 0.231 181 S C 2.109 176.288 174.600 -0.702 0.000 1.014 181 S CA 1.206 58.696 58.200 -1.184 0.000 0.965 181 S CB -0.038 62.324 63.200 -1.395 0.000 0.785 181 S HN 0.205 nan 8.310 nan 0.000 0.495 182 K N 1.205 121.240 120.400 -0.609 0.000 2.166 182 K HA 0.235 4.555 4.320 -0.000 0.000 0.201 182 K C 2.401 178.812 176.600 -0.314 0.000 1.052 182 K CA 1.042 57.057 56.287 -0.453 0.000 0.969 182 K CB -1.284 30.917 32.500 -0.499 0.000 0.761 182 K HN 0.480 nan 8.250 nan 0.000 0.459 183 G N 1.582 110.214 108.800 -0.279 0.000 2.442 183 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.219 183 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.219 183 G C 1.681 176.432 174.900 -0.248 0.000 1.141 183 G CA 1.222 46.200 45.100 -0.203 0.000 0.763 183 G HN 0.347 nan 8.290 nan 0.000 0.554 184 A N 0.978 123.602 122.820 -0.327 0.000 1.978 184 A HA -0.010 4.310 4.320 -0.000 0.000 0.220 184 A C 2.282 179.421 177.584 -0.742 0.000 1.170 184 A CA 1.359 53.086 52.037 -0.518 0.000 0.636 184 A CB -0.255 18.436 19.000 -0.515 0.000 0.810 184 A HN 0.299 nan 8.150 nan 0.000 0.448 185 I N 0.352 120.652 120.570 -0.450 0.000 2.361 185 I HA -0.208 3.962 4.170 -0.000 0.000 0.251 185 I C 2.200 178.241 176.117 -0.126 0.000 1.133 185 I CA 1.330 62.505 61.300 -0.208 0.000 1.413 185 I CB -1.670 36.281 38.000 -0.082 0.000 1.073 185 I HN 0.490 nan 8.210 nan 0.000 0.424 186 E N 0.419 120.524 120.200 -0.158 0.000 2.077 186 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 186 E C 2.073 178.625 176.600 -0.080 0.000 0.989 186 E CA 1.810 58.152 56.400 -0.096 0.000 0.800 186 E CB -0.170 29.472 29.700 -0.095 0.000 0.746 186 E HN 0.450 nan 8.360 nan 0.000 0.452 187 T N 0.911 115.380 114.554 -0.140 0.000 2.857 187 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 187 T C 1.466 176.187 174.700 0.035 0.000 1.048 187 T CA 0.690 62.739 62.100 -0.085 0.000 1.139 187 T CB -0.227 68.559 68.868 -0.136 0.000 0.874 187 T HN 0.039 nan 8.240 nan 0.000 0.455 188 F N 2.174 122.114 119.950 -0.018 0.000 2.095 188 F HA -0.038 4.489 4.527 -0.000 0.000 0.298 188 F C 2.741 178.504 175.800 -0.061 0.000 1.104 188 F CA 0.360 58.347 58.000 -0.021 0.000 1.232 188 F CB -1.529 37.459 39.000 -0.019 0.000 0.987 188 F HN 0.156 nan 8.300 nan 0.000 0.475 189 A N 0.082 122.986 122.820 0.140 0.000 1.892 189 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 189 A C 2.417 180.005 177.584 0.006 0.000 1.188 189 A CA 1.982 54.043 52.037 0.039 0.000 0.631 189 A CB -0.809 18.198 19.000 0.012 0.000 0.822 189 A HN 0.324 nan 8.150 nan 0.000 0.447 190 R N -1.161 119.342 120.500 0.005 0.000 2.083 190 R HA -0.163 4.177 4.340 -0.000 0.000 0.237 190 R C 2.292 178.584 176.300 -0.014 0.000 1.137 190 R CA 1.737 57.827 56.100 -0.016 0.000 0.951 190 R CB -0.684 29.605 30.300 -0.018 0.000 0.851 190 R HN 0.647 nan 8.270 nan 0.000 0.434 191 C N 0.057 119.368 119.300 0.019 0.000 2.457 191 C HA 0.037 4.497 4.460 -0.000 0.000 0.278 191 C C 2.557 177.526 174.990 -0.034 0.000 1.309 191 C CA 0.453 59.478 59.018 0.011 0.000 1.735 191 C CB -0.542 27.238 27.740 0.067 0.000 1.992 191 C HN 0.482 nan 8.230 nan 0.000 0.493 192 M N 1.169 120.740 119.600 -0.048 0.000 2.319 192 M HA -0.043 4.437 4.480 -0.000 0.000 0.265 192 M C 2.448 178.685 176.300 -0.104 0.000 1.068 192 M CA 1.460 56.685 55.300 -0.125 0.000 1.118 192 M CB -0.448 32.048 32.600 -0.173 0.000 1.395 192 M HN 0.410 nan 8.290 nan 0.000 0.435 193 A N 0.953 123.729 122.820 -0.072 0.000 1.972 193 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 193 A C 2.051 179.590 177.584 -0.074 0.000 1.169 193 A CA 1.407 53.401 52.037 -0.072 0.000 0.635 193 A CB -0.774 18.180 19.000 -0.076 0.000 0.810 193 A HN 0.465 nan 8.150 nan 0.000 0.446 194 I N -0.416 120.109 120.570 -0.074 0.000 2.162 194 I HA -0.183 3.987 4.170 -0.000 0.000 0.238 194 I C 1.974 178.043 176.117 -0.079 0.000 1.076 194 I CA 1.395 62.654 61.300 -0.069 0.000 1.353 194 I CB -0.550 37.414 38.000 -0.060 0.000 1.063 194 I HN 0.179 nan 8.210 nan 0.000 0.408 195 D N 0.990 121.320 120.400 -0.117 0.000 2.092 195 D HA -0.173 4.467 4.640 -0.000 0.000 0.193 195 D C 2.245 178.427 176.300 -0.197 0.000 0.994 195 D CA 1.581 55.471 54.000 -0.184 0.000 0.828 195 D CB -0.250 40.387 40.800 -0.272 0.000 0.963 195 D HN 0.297 nan 8.370 nan 0.000 0.450 196 M N 0.182 119.687 119.600 -0.159 0.000 2.557 196 M HA 0.053 4.533 4.480 -0.000 0.000 0.259 196 M C 1.958 178.313 176.300 0.091 0.000 1.086 196 M CA 0.468 55.778 55.300 0.017 0.000 1.096 196 M CB -0.019 32.613 32.600 0.054 0.000 1.424 196 M HN -0.066 nan 8.290 nan 0.000 0.488 197 A N 1.411 124.243 122.820 0.020 0.000 2.172 197 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 197 A C 1.455 179.072 177.584 0.057 0.000 1.154 197 A CA 1.713 53.767 52.037 0.028 0.000 0.701 197 A CB -0.721 18.275 19.000 -0.007 0.000 0.789 197 A HN 0.623 nan 8.150 nan 0.000 0.465 198 D N -0.722 119.723 120.400 0.075 0.000 2.371 198 D HA -0.073 4.567 4.640 -0.000 0.000 0.221 198 D C 1.108 177.468 176.300 0.100 0.000 0.986 198 D CA 0.975 55.025 54.000 0.085 0.000 0.899 198 D CB -0.145 40.703 40.800 0.079 0.000 0.902 198 D HN 0.426 nan 8.370 nan 0.000 0.530 199 K N -0.298 120.172 120.400 0.118 0.000 2.469 199 K HA 0.136 4.456 4.320 -0.000 0.000 0.204 199 K C -0.204 176.421 176.600 0.043 0.000 1.047 199 K CA -0.455 55.865 56.287 0.054 0.000 1.072 199 K CB 0.689 33.182 32.500 -0.011 0.000 0.863 199 K HN -0.229 nan 8.250 nan 0.000 0.530 200 K N 0.265 120.701 120.400 0.059 0.000 3.088 200 K HA -0.193 4.127 4.320 -0.000 0.000 0.273 200 K C -0.324 176.303 176.600 0.045 0.000 1.111 200 K CA 0.853 57.174 56.287 0.057 0.000 0.803 200 K CB -2.429 30.106 32.500 0.057 0.000 1.226 200 K HN 0.333 nan 8.250 nan 0.000 0.485 201 I N 1.739 122.336 120.570 0.045 0.000 2.365 201 I HA 0.071 4.241 4.170 -0.000 0.000 0.291 201 I C 1.217 177.343 176.117 0.014 0.000 1.004 201 I CA -0.384 60.935 61.300 0.032 0.000 1.311 201 I CB 1.247 39.278 38.000 0.052 0.000 1.401 201 I HN 0.131 nan 8.210 nan 0.000 0.491 202 T N 3.535 118.086 114.554 -0.005 0.000 2.909 202 T HA 0.646 4.996 4.350 -0.000 0.000 0.286 202 T C -0.406 174.274 174.700 -0.034 0.000 1.002 202 T CA -0.691 61.390 62.100 -0.031 0.000 1.074 202 T CB 1.574 70.415 68.868 -0.046 0.000 0.984 202 T HN 0.244 nan 8.240 nan 0.000 0.495 203 V N 3.780 123.667 119.914 -0.045 0.000 2.483 203 V HA 0.572 4.692 4.120 -0.000 0.000 0.297 203 V C -0.550 175.520 176.094 -0.041 0.000 1.027 203 V CA -0.918 61.357 62.300 -0.041 0.000 0.855 203 V CB 1.362 33.156 31.823 -0.048 0.000 0.995 203 V HN 0.971 nan 8.190 nan 0.000 0.424 204 N N 2.238 120.919 118.700 -0.032 0.000 2.571 204 N HA 0.739 5.479 4.740 -0.000 0.000 0.273 204 N C -1.544 173.961 175.510 -0.008 0.000 1.340 204 N CA -0.446 52.590 53.050 -0.024 0.000 0.789 204 N CB 2.768 41.237 38.487 -0.030 0.000 1.514 204 N HN 0.350 nan 8.380 nan 0.000 0.499 205 V N 0.946 120.859 119.914 -0.002 0.000 2.604 205 V HA 0.440 4.560 4.120 -0.000 0.000 0.305 205 V C -0.149 175.952 176.094 0.011 0.000 1.043 205 V CA -0.887 61.414 62.300 0.002 0.000 0.888 205 V CB 1.875 33.693 31.823 -0.008 0.000 0.995 205 V HN 0.495 nan 8.190 nan 0.000 0.429 206 V N 1.562 121.485 119.914 0.016 0.000 2.427 206 V HA 0.946 5.066 4.120 -0.000 0.000 0.286 206 V C 0.258 176.362 176.094 0.017 0.000 1.034 206 V CA -0.604 61.713 62.300 0.028 0.000 0.893 206 V CB 1.317 33.164 31.823 0.040 0.000 0.982 206 V HN 1.063 nan 8.190 nan 0.000 0.452 207 A N 5.820 128.651 122.820 0.018 0.000 2.664 207 A HA 0.824 5.144 4.320 -0.000 0.000 0.338 207 A C -2.630 174.968 177.584 0.023 0.000 1.280 207 A CA -1.712 50.332 52.037 0.011 0.000 0.809 207 A CB 0.395 19.393 19.000 -0.004 0.000 1.114 207 A HN 0.736 nan 8.150 nan 0.000 0.479 208 P HA 0.312 nan 4.420 nan 0.000 0.272 208 P C 0.865 178.191 177.300 0.043 0.000 1.223 208 P CA 0.260 63.386 63.100 0.044 0.000 0.784 208 P CB 1.197 32.929 31.700 0.054 0.000 0.923 209 G N 0.815 109.643 108.800 0.046 0.000 2.630 209 G HA2 0.472 4.432 3.960 -0.000 0.000 0.223 209 G HA3 0.472 4.432 3.960 -0.000 0.000 0.223 209 G C -0.053 174.884 174.900 0.062 0.000 1.434 209 G CA -0.615 44.504 45.100 0.030 0.000 1.057 209 G HN 0.593 nan 8.290 nan 0.000 0.570 210 G N -0.630 108.225 108.800 0.092 0.000 2.365 210 G HA2 0.428 4.388 3.960 -0.000 0.000 0.249 210 G HA3 0.428 4.388 3.960 -0.000 0.000 0.249 210 G C -0.479 174.562 174.900 0.235 0.000 1.288 210 G CA -0.012 45.224 45.100 0.227 0.000 0.887 210 G HN 0.294 nan 8.290 nan 0.000 0.524 211 I N 1.644 122.327 120.570 0.188 0.000 2.533 211 I HA 0.249 4.419 4.170 -0.000 0.000 0.290 211 I C 0.168 176.167 176.117 -0.196 0.000 1.056 211 I CA -1.148 60.155 61.300 0.006 0.000 1.057 211 I CB 2.156 40.169 38.000 0.023 0.000 1.240 211 I HN 0.440 nan 8.210 nan 0.000 0.423 212 K N 4.924 125.001 120.400 -0.537 0.000 2.307 212 K HA 0.245 4.565 4.320 -0.000 0.000 0.285 212 K C 0.197 176.601 176.600 -0.327 0.000 1.073 212 K CA 0.224 56.009 56.287 -0.836 0.000 0.996 212 K CB 0.242 32.329 32.500 -0.688 0.000 0.994 212 K HN 0.864 nan 8.250 nan 0.000 0.452 213 T N -1.930 112.504 114.554 -0.200 0.000 2.645 213 T HA 0.164 4.514 4.350 -0.000 0.000 0.300 213 T C 0.469 175.198 174.700 0.048 0.000 1.210 213 T CA -0.863 61.225 62.100 -0.019 0.000 1.034 213 T CB 0.919 69.809 68.868 0.037 0.000 1.537 213 T HN 0.210 nan 8.240 nan 0.000 0.492 214 D N -0.061 120.428 120.400 0.149 0.000 2.144 214 D HA -0.068 4.572 4.640 -0.000 0.000 0.200 214 D C 1.861 178.266 176.300 0.174 0.000 0.978 214 D CA 1.188 55.323 54.000 0.225 0.000 0.833 214 D CB -0.164 40.733 40.800 0.161 0.000 0.961 214 D HN 0.543 nan 8.370 nan 0.000 0.470 215 M N -0.267 119.409 119.600 0.125 0.000 2.117 215 M HA -0.248 4.232 4.480 -0.000 0.000 0.262 215 M C 2.303 178.669 176.300 0.111 0.000 1.065 215 M CA 1.388 56.751 55.300 0.104 0.000 1.114 215 M CB -0.188 32.462 32.600 0.083 0.000 1.361 215 M HN 0.018 nan 8.290 nan 0.000 0.408 216 Y N 0.436 120.707 120.300 -0.048 0.000 2.081 216 Y HA -0.342 4.208 4.550 -0.000 0.000 0.280 216 Y C 1.888 177.741 175.900 -0.079 0.000 1.163 216 Y CA 2.555 60.601 58.100 -0.090 0.000 1.135 216 Y CB -0.858 37.476 38.460 -0.209 0.000 0.970 216 Y HN 0.414 nan 8.280 nan 0.000 0.498 217 H N -0.053 119.138 119.070 0.202 0.000 2.518 217 H HA 0.024 4.580 4.556 -0.000 0.000 0.294 217 H C 0.967 176.265 175.328 -0.049 0.000 1.083 217 H CA 0.289 56.369 56.048 0.053 0.000 1.264 217 H CB -0.122 29.721 29.762 0.136 0.000 1.370 217 H HN 0.393 nan 8.280 nan 0.000 0.560 237 E N -0.156 120.055 120.200 0.018 0.000 2.107 237 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 237 E C 1.796 178.342 176.600 -0.090 0.000 0.982 237 E CA 1.073 57.457 56.400 -0.027 0.000 0.809 237 E CB -0.123 29.571 29.700 -0.010 0.000 0.756 237 E HN 0.421 nan 8.360 nan 0.000 0.459 238 Y N 0.271 120.451 120.300 -0.201 0.000 2.163 238 Y HA -0.107 4.443 4.550 -0.000 0.000 0.288 238 Y C 2.075 177.617 175.900 -0.596 0.000 1.136 238 Y CA 1.974 59.877 58.100 -0.329 0.000 1.147 238 Y CB -0.684 37.590 38.460 -0.310 0.000 0.987 238 Y HN 0.097 nan 8.280 nan 0.000 0.509 239 A N 0.576 123.116 122.820 -0.467 0.000 1.933 239 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 239 A C 2.390 179.746 177.584 -0.380 0.000 1.175 239 A CA 1.908 53.493 52.037 -0.754 0.000 0.628 239 A CB -1.489 17.427 19.000 -0.139 0.000 0.814 239 A HN 0.631 nan 8.150 nan 0.000 0.444 240 A N -0.578 122.116 122.820 -0.211 0.000 1.845 240 A HA -0.005 4.315 4.320 -0.000 0.000 0.215 240 A C 2.212 179.696 177.584 -0.167 0.000 1.195 240 A CA 1.967 53.931 52.037 -0.122 0.000 0.616 240 A CB -0.970 17.986 19.000 -0.074 0.000 0.832 240 A HN 0.459 nan 8.150 nan 0.000 0.443 241 V N -0.476 119.294 119.914 -0.240 0.000 2.488 241 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 241 V C 2.642 178.548 176.094 -0.313 0.000 1.046 241 V CA 1.684 63.846 62.300 -0.231 0.000 1.053 241 V CB -0.677 31.020 31.823 -0.210 0.000 0.679 241 V HN 0.502 nan 8.190 nan 0.000 0.458 242 Q N -1.076 118.368 119.800 -0.593 0.000 2.096 242 Q HA -0.105 4.235 4.340 -0.000 0.000 0.197 242 Q C 1.791 177.628 176.000 -0.272 0.000 0.964 242 Q CA 1.273 56.672 55.803 -0.673 0.000 0.838 242 Q CB -0.016 27.819 28.738 -1.505 0.000 0.906 242 Q HN 0.766 nan 8.270 nan 0.000 0.444 243 W N -0.305 120.923 121.300 -0.120 0.000 3.239 243 W HA 0.400 5.060 4.660 -0.000 0.000 0.348 243 W C 0.236 176.744 176.519 -0.019 0.000 1.183 243 W CA -0.495 56.829 57.345 -0.035 0.000 1.819 243 W CB 0.048 29.522 29.460 0.023 0.000 1.091 243 W HN -0.162 nan 8.180 nan 0.000 0.629 244 S N -0.180 115.580 115.700 0.100 0.000 2.603 244 S HA 0.365 4.835 4.470 -0.000 0.000 0.274 244 S C -2.101 172.508 174.600 0.015 0.000 1.168 244 S CA -0.855 57.385 58.200 0.067 0.000 0.963 244 S CB 1.888 65.131 63.200 0.071 0.000 1.078 244 S HN -0.319 nan 8.310 nan 0.000 0.477 245 P HA 0.099 nan 4.420 nan 0.000 0.223 245 P C 1.046 178.345 177.300 -0.002 0.000 1.151 245 P CA 0.597 63.698 63.100 0.002 0.000 0.787 245 P CB 0.121 31.826 31.700 0.008 0.000 0.788 246 L N -1.320 119.907 121.223 0.005 0.000 2.551 246 L HA 0.055 4.395 4.340 -0.000 0.000 0.228 246 L C 0.498 177.364 176.870 -0.005 0.000 1.153 246 L CA 0.279 55.120 54.840 0.002 0.000 0.851 246 L CB -0.671 41.393 42.059 0.008 0.000 0.959 246 L HN -0.060 nan 8.230 nan 0.000 0.451 247 R N 0.963 121.456 120.500 -0.012 0.000 3.267 247 R HA -0.194 4.146 4.340 -0.000 0.000 0.254 247 R C -0.151 176.136 176.300 -0.021 0.000 0.993 247 R CA 0.559 56.643 56.100 -0.027 0.000 0.670 247 R CB -1.658 28.624 30.300 -0.031 0.000 1.125 247 R HN 0.570 nan 8.270 nan 0.000 0.434 248 R N -2.780 117.714 120.500 -0.009 0.000 2.766 248 R HA 0.638 4.978 4.340 -0.000 0.000 0.270 248 R C -1.025 175.284 176.300 0.014 0.000 1.035 248 R CA -1.151 54.947 56.100 -0.003 0.000 0.911 248 R CB 1.207 31.506 30.300 -0.001 0.000 1.243 248 R HN -0.059 nan 8.270 nan 0.000 0.460 249 V N 0.680 120.601 119.914 0.012 0.000 2.617 249 V HA 0.518 4.638 4.120 -0.000 0.000 0.298 249 V C 0.751 176.848 176.094 0.006 0.000 1.048 249 V CA -0.069 62.246 62.300 0.025 0.000 0.964 249 V CB 1.541 33.354 31.823 -0.016 0.000 1.004 249 V HN 0.866 nan 8.190 nan 0.000 0.466 250 G N 3.673 112.493 108.800 0.033 0.000 2.432 250 G HA2 0.538 4.498 3.960 -0.000 0.000 0.257 250 G HA3 0.538 4.498 3.960 -0.000 0.000 0.257 250 G C -0.789 174.081 174.900 -0.050 0.000 1.238 250 G CA -0.303 44.807 45.100 0.016 0.000 0.838 250 G HN 0.549 nan 8.290 nan 0.000 0.547 251 L N 2.587 123.788 121.223 -0.036 0.000 2.323 251 L HA 0.336 4.676 4.340 -0.000 0.000 0.265 251 L C -1.621 175.233 176.870 -0.027 0.000 1.012 251 L CA -2.182 52.625 54.840 -0.055 0.000 0.820 251 L CB 2.782 44.815 42.059 -0.042 0.000 1.334 251 L HN 0.294 nan 8.230 nan 0.000 0.427 252 P HA -0.201 nan 4.420 nan 0.000 0.217 252 P C 1.562 178.866 177.300 0.007 0.000 1.151 252 P CA 1.129 64.227 63.100 -0.003 0.000 0.849 252 P CB 0.274 31.973 31.700 -0.002 0.000 0.787 253 I N -0.298 120.274 120.570 0.003 0.000 2.454 253 I HA -0.207 3.963 4.170 -0.000 0.000 0.254 253 I C 1.403 177.529 176.117 0.015 0.000 1.156 253 I CA 1.731 63.037 61.300 0.010 0.000 1.433 253 I CB -0.763 37.240 38.000 0.006 0.000 1.082 253 I HN -0.135 nan 8.210 nan 0.000 0.432 254 D N 0.385 120.792 120.400 0.012 0.000 2.178 254 D HA -0.144 4.496 4.640 -0.000 0.000 0.201 254 D C 2.151 178.468 176.300 0.028 0.000 0.980 254 D CA 1.268 55.278 54.000 0.017 0.000 0.842 254 D CB 0.061 40.870 40.800 0.015 0.000 0.948 254 D HN 0.322 nan 8.370 nan 0.000 0.472 255 I N 0.995 121.583 120.570 0.030 0.000 2.400 255 I HA -0.052 4.118 4.170 -0.000 0.000 0.248 255 I C 2.582 178.726 176.117 0.045 0.000 1.109 255 I CA 0.346 61.669 61.300 0.040 0.000 1.425 255 I CB -1.463 36.559 38.000 0.037 0.000 1.094 255 I HN -0.160 nan 8.210 nan 0.000 0.425 256 A N 1.331 124.173 122.820 0.037 0.000 1.917 256 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 256 A C 2.486 180.100 177.584 0.050 0.000 1.182 256 A CA 1.691 53.751 52.037 0.039 0.000 0.633 256 A CB -0.653 18.365 19.000 0.029 0.000 0.819 256 A HN 0.339 nan 8.150 nan 0.000 0.448 257 R N -0.850 119.680 120.500 0.050 0.000 2.081 257 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 257 R C 1.999 178.363 176.300 0.107 0.000 1.131 257 R CA 1.498 57.635 56.100 0.063 0.000 0.960 257 R CB -0.529 29.797 30.300 0.042 0.000 0.856 257 R HN 0.408 nan 8.270 nan 0.000 0.436 258 V N 0.345 120.326 119.914 0.111 0.000 2.427 258 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 258 V C 2.285 178.498 176.094 0.199 0.000 1.051 258 V CA 1.387 63.800 62.300 0.189 0.000 1.048 258 V CB -0.267 31.642 31.823 0.144 0.000 0.666 258 V HN 0.123 nan 8.190 nan 0.000 0.456 259 V N -0.799 119.181 119.914 0.109 0.000 2.332 259 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 259 V C 2.543 178.667 176.094 0.050 0.000 1.055 259 V CA 2.353 64.692 62.300 0.064 0.000 1.038 259 V CB -0.767 31.083 31.823 0.045 0.000 0.651 259 V HN 0.648 nan 8.190 nan 0.000 0.450 260 C N -0.271 119.073 119.300 0.074 0.000 2.425 260 C HA -0.148 4.312 4.460 -0.000 0.000 0.277 260 C C 2.580 177.621 174.990 0.085 0.000 1.280 260 C CA 1.037 60.093 59.018 0.063 0.000 1.744 260 C CB -1.243 26.537 27.740 0.067 0.000 1.989 260 C HN 0.707 nan 8.230 nan 0.000 0.491 261 F N 1.866 121.826 119.950 0.016 0.000 2.075 261 F HA -0.125 4.402 4.527 -0.000 0.000 0.297 261 F C 2.024 177.838 175.800 0.024 0.000 1.113 261 F CA 1.612 59.624 58.000 0.020 0.000 1.218 261 F CB -0.903 38.108 39.000 0.020 0.000 0.984 261 F HN 0.117 nan 8.300 nan 0.000 0.472 262 L N 0.498 121.376 121.223 -0.576 0.000 2.042 262 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 262 L C 2.793 179.469 176.870 -0.324 0.000 1.076 262 L CA 1.336 55.805 54.840 -0.618 0.000 0.749 262 L CB -1.258 40.644 42.059 -0.262 0.000 0.893 262 L HN 0.332 nan 8.230 nan 0.000 0.432 263 A N -0.487 122.233 122.820 -0.165 0.000 2.121 263 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 263 A C 1.508 179.045 177.584 -0.077 0.000 1.154 263 A CA 0.991 52.976 52.037 -0.087 0.000 0.679 263 A CB -0.473 18.506 19.000 -0.036 0.000 0.795 263 A HN 0.504 nan 8.150 nan 0.000 0.458 264 S N -1.192 114.449 115.700 -0.098 0.000 2.713 264 S HA 0.244 4.714 4.470 -0.000 0.000 0.277 264 S C 0.645 175.212 174.600 -0.056 0.000 1.168 264 S CA 0.065 58.237 58.200 -0.046 0.000 0.994 264 S CB 0.628 63.835 63.200 0.011 0.000 1.054 264 S HN 0.322 nan 8.310 nan 0.000 0.555 265 N N 0.317 119.012 118.700 -0.008 0.000 2.453 265 N HA -0.089 4.651 4.740 -0.000 0.000 0.183 265 N C 0.775 176.301 175.510 0.028 0.000 1.041 265 N CA 1.138 54.193 53.050 0.008 0.000 0.900 265 N CB -0.347 38.152 38.487 0.020 0.000 0.961 265 N HN 0.588 nan 8.380 nan 0.000 0.443 266 D N -0.990 119.441 120.400 0.051 0.000 2.219 266 D HA -0.029 4.611 4.640 -0.000 0.000 0.205 266 D C 1.439 177.802 176.300 0.104 0.000 0.970 266 D CA 0.978 55.072 54.000 0.158 0.000 0.851 266 D CB -0.473 40.531 40.800 0.339 0.000 0.943 266 D HN 0.426 nan 8.370 nan 0.000 0.488 267 G N -0.287 108.378 108.800 -0.224 0.000 3.141 267 G HA2 0.137 4.097 3.960 -0.000 0.000 0.218 267 G HA3 0.137 4.097 3.960 -0.000 0.000 0.218 267 G C 1.517 176.350 174.900 -0.111 0.000 1.170 267 G CA 0.364 45.207 45.100 -0.430 0.000 0.769 267 G HN 0.298 nan 8.290 nan 0.000 0.546 268 G N 0.150 108.961 108.800 0.020 0.000 2.475 268 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.220 268 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.220 268 G C 1.256 176.326 174.900 0.282 0.000 1.125 268 G CA 0.321 45.492 45.100 0.118 0.000 0.755 268 G HN 0.502 nan 8.290 nan 0.000 0.565 269 W N 0.715 122.012 121.300 -0.005 0.000 3.239 269 W HA 0.410 5.070 4.660 -0.000 0.000 0.348 269 W C -0.688 175.838 176.519 0.012 0.000 1.183 269 W CA -0.384 56.966 57.345 0.009 0.000 1.819 269 W CB 0.717 30.191 29.460 0.024 0.000 1.091 269 W HN -0.195 nan 8.180 nan 0.000 0.629 270 V N 1.962 121.906 119.914 0.051 0.000 2.318 270 V HA 0.319 4.439 4.120 -0.000 0.000 0.271 270 V C 0.117 176.154 176.094 -0.095 0.000 1.030 270 V CA 0.130 62.412 62.300 -0.030 0.000 0.844 270 V CB 1.132 32.971 31.823 0.026 0.000 1.015 270 V HN -0.122 nan 8.190 nan 0.000 0.460 271 T N 2.918 117.384 114.554 -0.147 0.000 2.956 271 T HA 0.591 4.941 4.350 -0.000 0.000 0.312 271 T C 0.589 175.214 174.700 -0.125 0.000 1.151 271 T CA 0.631 62.652 62.100 -0.132 0.000 1.024 271 T CB 1.443 70.222 68.868 -0.149 0.000 1.140 271 T HN 1.454 nan 8.240 nan 0.000 0.473 272 G N 3.022 111.770 108.800 -0.086 0.000 2.153 272 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.252 272 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.252 272 G C -0.040 174.827 174.900 -0.054 0.000 0.994 272 G CA 0.299 45.357 45.100 -0.070 0.000 0.698 272 G HN 0.677 nan 8.290 nan 0.000 0.521 273 K N -0.398 119.975 120.400 -0.045 0.000 2.166 273 K HA 0.732 5.052 4.320 -0.000 0.000 0.245 273 K C -0.077 176.517 176.600 -0.010 0.000 0.967 273 K CA -0.860 55.413 56.287 -0.024 0.000 0.863 273 K CB 2.355 34.849 32.500 -0.010 0.000 1.107 273 K HN 0.141 nan 8.250 nan 0.000 0.436 274 V N 3.486 123.398 119.914 -0.004 0.000 2.350 274 V HA 0.274 4.394 4.120 -0.000 0.000 0.285 274 V C -0.291 175.812 176.094 0.016 0.000 1.014 274 V CA -0.872 61.428 62.300 -0.001 0.000 0.831 274 V CB 1.213 33.028 31.823 -0.014 0.000 1.000 274 V HN 0.482 nan 8.190 nan 0.000 0.433 275 I N 4.511 125.100 120.570 0.032 0.000 2.297 275 I HA 0.383 4.553 4.170 -0.000 0.000 0.291 275 I C 1.047 177.186 176.117 0.036 0.000 1.033 275 I CA -0.057 61.272 61.300 0.049 0.000 1.253 275 I CB 0.957 39.011 38.000 0.090 0.000 1.396 275 I HN 0.643 nan 8.210 nan 0.000 0.476 276 G N 7.317 116.132 108.800 0.026 0.000 2.380 276 G HA2 0.562 4.522 3.960 -0.000 0.000 0.262 276 G HA3 0.562 4.522 3.960 -0.000 0.000 0.262 276 G C -0.166 174.750 174.900 0.028 0.000 1.243 276 G CA -0.311 44.802 45.100 0.022 0.000 0.865 276 G HN 0.598 nan 8.290 nan 0.000 0.513 277 I N 2.298 122.887 120.570 0.031 0.000 2.623 277 I HA 0.247 4.417 4.170 -0.000 0.000 0.275 277 I C -0.746 175.395 176.117 0.040 0.000 1.108 277 I CA -0.580 60.741 61.300 0.035 0.000 1.120 277 I CB 1.563 39.587 38.000 0.040 0.000 1.249 277 I HN 0.582 nan 8.210 nan 0.000 0.500 278 D N 1.981 122.406 120.400 0.042 0.000 2.602 278 D HA 0.165 4.805 4.640 -0.000 0.000 0.265 278 D C 1.097 177.439 176.300 0.070 0.000 1.454 278 D CA -0.049 53.986 54.000 0.058 0.000 0.795 278 D CB 0.596 41.425 40.800 0.047 0.000 1.140 278 D HN 0.487 nan 8.370 nan 0.000 0.486 279 G N 0.420 109.251 108.800 0.052 0.000 2.225 279 G HA2 0.033 3.993 3.960 -0.000 0.000 0.267 279 G HA3 0.033 3.993 3.960 -0.000 0.000 0.267 279 G C 1.186 176.115 174.900 0.049 0.000 1.024 279 G CA 0.466 45.595 45.100 0.048 0.000 0.784 279 G HN 1.459 nan 8.290 nan 0.000 0.507 280 G N -2.041 106.785 108.800 0.044 0.000 2.149 280 G HA2 0.213 4.173 3.960 -0.000 0.000 0.235 280 G HA3 0.213 4.173 3.960 -0.000 0.000 0.235 280 G C 0.756 175.690 174.900 0.057 0.000 1.018 280 G CA 0.974 46.098 45.100 0.040 0.000 0.728 280 G HN 2.282 nan 8.290 nan 0.000 0.508 281 A N -1.118 121.747 122.820 0.075 0.000 2.366 281 A HA 0.607 4.927 4.320 -0.000 0.000 0.249 281 A C 0.850 178.470 177.584 0.060 0.000 1.084 281 A CA 0.549 52.646 52.037 0.100 0.000 0.794 281 A CB 0.958 20.024 19.000 0.110 0.000 1.034 281 A HN 1.869 nan 8.150 nan 0.000 0.491 282 C N 3.395 122.737 119.300 0.070 0.000 2.547 282 C HA 0.757 5.217 4.460 -0.000 0.000 0.327 282 C C -0.342 174.666 174.990 0.029 0.000 1.076 282 C CA -0.501 58.543 59.018 0.043 0.000 1.390 282 C CB -1.420 26.351 27.740 0.052 0.000 1.918 282 C HN 0.839 nan 8.230 nan 0.000 0.438 283 M N 0.000 119.587 119.600 -0.021 0.000 2.572 283 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 283 M CA 0.000 55.265 55.300 -0.058 0.000 0.988 283 M CB 0.000 32.489 32.600 -0.185 0.000 1.302 283 M HN 0.000 nan 8.290 nan 0.000 0.411