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 1ub7_1_A DATA FIRST_RESID 2 DATA SEQUENCE SGILALGAYV PERVMTNADF EAYLDTSDEW IVTRTGIKER RVAAEDEYTS DATA SEQUENCE DLAFKAVEDL LRRHPGALEG VDAVIVATNT PDALFPDTAA LVQARFGLKA DATA SEQUENCE FAYDLLAGXP GWIYALAQAH ALVEAGLAQK VLAVGAEALS KIIDWNDRAT DATA SEQUENCE AVLFGDGGGA AVVGKVREGY GFRSFVLGAD GTGAKELYHA CVAPRLPDGT DATA SEQUENCE SMKNRLYMNG REVFKFAVRV MNTATLEAIE KAGLTPEDIR LFVPHQANLR DATA SEQUENCE IIDAARERLG LPWERVAVNV DRYGNTSTAS IPLALKEAVD AGRIREGDHV DATA SEQUENCE LLVSFGAGLT WAAAVLTWGG A 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.761 174.600 0.268 0.000 1.055 2 S CA 0.000 58.379 58.200 0.298 0.000 1.107 2 S CB 0.000 63.407 63.200 0.345 0.000 0.593 3 G N -0.299 108.550 108.800 0.083 0.000 2.663 3 G HA2 0.636 4.596 3.960 -0.000 0.000 0.299 3 G HA3 0.636 4.596 3.960 -0.000 0.000 0.299 3 G C -1.743 173.020 174.900 -0.228 0.000 1.372 3 G CA -0.905 44.058 45.100 -0.229 0.000 0.781 3 G HN 0.882 nan 8.290 nan 0.000 0.491 4 I N 1.721 122.019 120.570 -0.454 0.000 2.301 4 I HA 0.187 4.357 4.170 -0.000 0.000 0.292 4 I C 0.990 176.853 176.117 -0.423 0.000 1.046 4 I CA -0.254 60.810 61.300 -0.394 0.000 1.282 4 I CB 1.133 38.820 38.000 -0.522 0.000 1.409 4 I HN 0.316 nan 8.210 nan 0.000 0.484 5 L N 6.428 127.482 121.223 -0.282 0.000 2.375 5 L HA 0.329 4.669 4.340 -0.000 0.000 0.215 5 L C 0.861 177.511 176.870 -0.367 0.000 1.108 5 L CA 0.226 54.901 54.840 -0.274 0.000 0.830 5 L CB -0.239 41.710 42.059 -0.183 0.000 0.959 5 L HN 0.682 nan 8.230 nan 0.000 0.457 6 A N 0.091 122.672 122.820 -0.398 0.000 2.612 6 A HA 0.712 5.032 4.320 -0.000 0.000 0.293 6 A C -1.879 175.522 177.584 -0.305 0.000 1.075 6 A CA -0.394 51.223 52.037 -0.700 0.000 0.680 6 A CB 2.061 20.703 19.000 -0.597 0.000 1.279 6 A HN -0.043 nan 8.150 nan 0.000 0.411 7 L N 0.200 121.320 121.223 -0.172 0.000 2.466 7 L HA 0.953 5.293 4.340 -0.000 0.000 0.258 7 L C -0.220 176.784 176.870 0.223 0.000 0.973 7 L CA 0.719 55.644 54.840 0.142 0.000 0.826 7 L CB 2.266 44.498 42.059 0.290 0.000 1.372 7 L HN 1.722 nan 8.230 nan 0.000 0.409 8 G N 1.719 110.616 108.800 0.162 0.000 2.673 8 G HA2 0.924 4.884 3.960 -0.000 0.000 0.292 8 G HA3 0.924 4.884 3.960 -0.000 0.000 0.292 8 G C -2.109 172.842 174.900 0.086 0.000 1.450 8 G CA -0.076 45.105 45.100 0.136 0.000 0.837 8 G HN 1.175 nan 8.290 nan 0.000 0.505 9 A N -0.461 122.407 122.820 0.079 0.000 2.599 9 A HA 0.924 5.244 4.320 -0.000 0.000 0.290 9 A C -2.035 175.620 177.584 0.118 0.000 1.101 9 A CA -0.691 51.375 52.037 0.048 0.000 0.674 9 A CB 1.717 20.702 19.000 -0.025 0.000 1.277 9 A HN 2.159 nan 8.150 nan 0.000 0.419 10 Y N -0.502 119.745 120.300 -0.088 0.000 2.558 10 Y HA 0.563 5.113 4.550 -0.000 0.000 0.333 10 Y C -1.397 174.411 175.900 -0.154 0.000 1.125 10 Y CA -0.620 57.429 58.100 -0.085 0.000 1.039 10 Y CB 1.878 40.321 38.460 -0.029 0.000 1.331 10 Y HN 1.310 nan 8.280 nan 0.000 0.456 11 V N 2.184 121.548 119.914 -0.917 0.000 2.876 11 V HA 0.771 4.891 4.120 -0.000 0.000 0.312 11 V C -2.965 172.493 176.094 -1.061 0.000 1.085 11 V CA -2.800 59.039 62.300 -0.769 0.000 0.945 11 V CB 1.684 33.128 31.823 -0.632 0.000 1.017 11 V HN 0.654 nan 8.190 nan 0.000 0.428 12 P HA 0.151 nan 4.420 nan 0.000 0.270 12 P C 0.730 177.887 177.300 -0.239 0.000 1.223 12 P CA 0.046 62.959 63.100 -0.312 0.000 0.785 12 P CB 0.782 32.442 31.700 -0.066 0.000 0.923 13 E N 1.673 121.807 120.200 -0.110 0.000 2.072 13 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 13 E C 0.730 177.309 176.600 -0.036 0.000 0.985 13 E CA 0.393 56.759 56.400 -0.056 0.000 0.801 13 E CB 0.053 29.755 29.700 0.002 0.000 0.750 13 E HN 0.197 nan 8.360 nan 0.000 0.452 14 R N 1.112 121.596 120.500 -0.028 0.000 2.421 14 R HA 0.093 4.433 4.340 -0.000 0.000 0.305 14 R C -0.991 175.295 176.300 -0.024 0.000 1.039 14 R CA -0.218 55.864 56.100 -0.029 0.000 1.003 14 R CB 0.702 30.981 30.300 -0.035 0.000 0.959 14 R HN -0.095 nan 8.270 nan 0.000 0.427 15 V N 6.142 126.040 119.914 -0.025 0.000 2.716 15 V HA 0.393 4.513 4.120 -0.000 0.000 0.304 15 V C 0.189 176.257 176.094 -0.042 0.000 1.053 15 V CA -0.700 61.594 62.300 -0.010 0.000 0.984 15 V CB 1.622 33.443 31.823 -0.003 0.000 1.021 15 V HN 0.847 nan 8.190 nan 0.000 0.467 16 M N 3.744 123.332 119.600 -0.019 0.000 2.090 16 M HA 0.356 4.836 4.480 -0.000 0.000 0.277 16 M C -0.102 176.206 176.300 0.014 0.000 0.935 16 M CA -0.306 54.942 55.300 -0.087 0.000 0.966 16 M CB 1.614 34.113 32.600 -0.168 0.000 1.635 16 M HN 0.938 nan 8.290 nan 0.000 0.446 17 T N 0.130 114.678 114.554 -0.011 0.000 2.868 17 T HA 0.303 4.653 4.350 -0.000 0.000 0.292 17 T C 0.961 175.767 174.700 0.176 0.000 1.028 17 T CA -0.695 61.444 62.100 0.065 0.000 1.059 17 T CB 0.694 69.576 68.868 0.023 0.000 0.991 17 T HN 0.635 nan 8.240 nan 0.000 0.531 18 N N 0.928 119.760 118.700 0.220 0.000 2.205 18 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 18 N C 2.200 177.863 175.510 0.255 0.000 1.015 18 N CA 1.386 54.622 53.050 0.310 0.000 0.862 18 N CB -0.947 37.635 38.487 0.158 0.000 0.986 18 N HN 0.837 nan 8.380 nan 0.000 0.429 19 A N 1.637 124.536 122.820 0.132 0.000 1.883 19 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 19 A C 1.830 179.456 177.584 0.070 0.000 1.186 19 A CA 1.661 53.749 52.037 0.085 0.000 0.624 19 A CB -0.571 18.450 19.000 0.036 0.000 0.822 19 A HN 0.169 nan 8.150 nan 0.000 0.444 20 D N -1.229 119.165 120.400 -0.011 0.000 2.228 20 D HA -0.157 4.483 4.640 -0.000 0.000 0.203 20 D C 1.436 177.670 176.300 -0.111 0.000 0.988 20 D CA 1.262 55.167 54.000 -0.157 0.000 0.864 20 D CB -0.232 40.361 40.800 -0.344 0.000 0.928 20 D HN 0.529 nan 8.370 nan 0.000 0.469 21 F N 1.032 121.077 119.950 0.158 0.000 2.387 21 F HA 0.071 4.598 4.527 -0.000 0.000 0.294 21 F C 2.343 178.239 175.800 0.160 0.000 1.093 21 F CA 0.393 58.555 58.000 0.269 0.000 1.420 21 F CB -0.081 39.012 39.000 0.156 0.000 1.086 21 F HN -0.131 nan 8.300 nan 0.000 0.531 22 E N 0.098 120.460 120.200 0.271 0.000 2.274 22 E HA -0.084 4.266 4.350 -0.000 0.000 0.194 22 E C 2.144 178.828 176.600 0.140 0.000 0.996 22 E CA 0.671 57.165 56.400 0.156 0.000 0.840 22 E CB -0.182 29.586 29.700 0.114 0.000 0.772 22 E HN 0.320 nan 8.360 nan 0.000 0.491 23 A N 0.712 123.642 122.820 0.183 0.000 2.209 23 A HA -0.127 4.193 4.320 -0.000 0.000 0.212 23 A C 1.298 179.033 177.584 0.253 0.000 1.158 23 A CA 1.035 53.165 52.037 0.154 0.000 0.742 23 A CB -0.329 18.713 19.000 0.069 0.000 0.790 23 A HN 0.538 nan 8.150 nan 0.000 0.472 24 Y N -4.779 115.534 120.300 0.021 0.000 2.922 24 Y HA 0.578 5.128 4.550 -0.000 0.000 0.294 24 Y C -0.530 175.410 175.900 0.067 0.000 0.979 24 Y CA -1.287 56.830 58.100 0.028 0.000 1.228 24 Y CB -0.161 38.300 38.460 0.002 0.000 1.425 24 Y HN -0.052 nan 8.280 nan 0.000 0.588 25 L N 1.655 122.641 121.223 -0.395 0.000 2.381 25 L HA 0.405 4.745 4.340 -0.000 0.000 0.268 25 L C -0.707 176.091 176.870 -0.120 0.000 0.997 25 L CA -1.081 53.540 54.840 -0.366 0.000 0.818 25 L CB 2.029 43.771 42.059 -0.527 0.000 1.310 25 L HN -0.075 nan 8.230 nan 0.000 0.416 26 D N 1.734 122.083 120.400 -0.085 0.000 2.542 26 D HA 0.111 4.751 4.640 -0.000 0.000 0.242 26 D C -0.451 175.825 176.300 -0.041 0.000 1.207 26 D CA 0.868 54.834 54.000 -0.057 0.000 1.172 26 D CB 0.088 40.853 40.800 -0.058 0.000 1.126 26 D HN 0.443 nan 8.370 nan 0.000 0.500 27 T N -0.040 114.511 114.554 -0.005 0.000 2.893 27 T HA 0.460 4.810 4.350 -0.000 0.000 0.337 27 T C -0.922 173.834 174.700 0.093 0.000 1.587 27 T CA -0.575 61.570 62.100 0.074 0.000 1.066 27 T CB 0.801 69.784 68.868 0.192 0.000 1.414 27 T HN 0.132 nan 8.240 nan 0.000 0.488 28 S N 1.673 117.458 115.700 0.140 0.000 2.739 28 S HA 0.510 4.980 4.470 -0.000 0.000 0.306 28 S C 0.774 175.468 174.600 0.156 0.000 1.115 28 S CA -0.110 58.163 58.200 0.122 0.000 0.985 28 S CB 1.622 64.874 63.200 0.086 0.000 1.133 28 S HN 0.796 nan 8.310 nan 0.000 0.541 29 D N -0.157 120.310 120.400 0.112 0.000 2.183 29 D HA -0.096 4.544 4.640 -0.000 0.000 0.203 29 D C 1.660 178.013 176.300 0.088 0.000 0.969 29 D CA 1.379 55.435 54.000 0.093 0.000 0.842 29 D CB -0.062 40.778 40.800 0.066 0.000 0.957 29 D HN 0.706 nan 8.370 nan 0.000 0.484 30 E N -0.456 119.807 120.200 0.104 0.000 2.047 30 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 30 E C 1.954 178.662 176.600 0.180 0.000 0.987 30 E CA 0.655 57.120 56.400 0.108 0.000 0.799 30 E CB -0.444 29.315 29.700 0.098 0.000 0.752 30 E HN 0.552 nan 8.360 nan 0.000 0.449 31 W N 1.283 122.568 121.300 -0.024 0.000 2.304 31 W HA -0.289 4.371 4.660 -0.000 0.000 0.315 31 W C 1.828 178.322 176.519 -0.042 0.000 1.233 31 W CA 1.300 58.625 57.345 -0.033 0.000 1.261 31 W CB -0.173 29.265 29.460 -0.037 0.000 1.150 31 W HN 0.115 nan 8.180 nan 0.000 0.494 32 I N 0.086 120.667 120.570 0.018 0.000 2.133 32 I HA -0.319 3.851 4.170 -0.000 0.000 0.238 32 I C 2.272 178.313 176.117 -0.126 0.000 1.074 32 I CA 1.336 62.546 61.300 -0.149 0.000 1.342 32 I CB -1.268 36.684 38.000 -0.080 0.000 1.053 32 I HN -0.220 nan 8.210 nan 0.000 0.404 33 V N 1.114 120.999 119.914 -0.049 0.000 2.568 33 V HA -0.257 3.863 4.120 -0.000 0.000 0.253 33 V C 2.478 178.536 176.094 -0.060 0.000 1.072 33 V CA 2.490 64.759 62.300 -0.051 0.000 1.084 33 V CB -1.233 30.576 31.823 -0.023 0.000 0.676 33 V HN 0.671 nan 8.190 nan 0.000 0.469 34 T N -2.770 111.752 114.554 -0.053 0.000 3.037 34 T HA 0.013 4.363 4.350 -0.000 0.000 0.252 34 T C 1.880 176.519 174.700 -0.102 0.000 1.073 34 T CA 0.384 62.456 62.100 -0.047 0.000 1.091 34 T CB 0.003 68.875 68.868 0.007 0.000 0.935 34 T HN 0.341 nan 8.240 nan 0.000 0.488 35 R N 1.274 121.643 120.500 -0.217 0.000 2.127 35 R HA 0.043 4.383 4.340 -0.000 0.000 0.217 35 R C 2.219 178.382 176.300 -0.229 0.000 1.074 35 R CA 1.630 57.530 56.100 -0.333 0.000 0.991 35 R CB 0.124 29.964 30.300 -0.767 0.000 0.895 35 R HN 0.593 nan 8.270 nan 0.000 0.450 36 T N -6.151 108.280 114.554 -0.204 0.000 2.980 36 T HA 0.254 4.604 4.350 -0.000 0.000 0.252 36 T C 1.228 175.867 174.700 -0.101 0.000 0.962 36 T CA 0.517 62.527 62.100 -0.151 0.000 0.932 36 T CB 1.127 69.875 68.868 -0.200 0.000 1.188 36 T HN 0.258 nan 8.240 nan 0.000 0.500 37 G N 1.824 110.564 108.800 -0.101 0.000 2.175 37 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.244 37 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.244 37 G C -0.000 174.849 174.900 -0.085 0.000 0.982 37 G CA 0.040 45.090 45.100 -0.084 0.000 0.641 37 G HN 0.695 nan 8.290 nan 0.000 0.527 38 I N 0.519 121.035 120.570 -0.090 0.000 2.441 38 I HA 0.328 4.498 4.170 -0.000 0.000 0.287 38 I C 1.334 177.422 176.117 -0.048 0.000 1.049 38 I CA -0.119 61.138 61.300 -0.071 0.000 1.381 38 I CB 1.352 39.306 38.000 -0.078 0.000 1.409 38 I HN 0.025 nan 8.210 nan 0.000 0.523 39 K N 4.020 124.400 120.400 -0.033 0.000 2.306 39 K HA 0.253 4.573 4.320 -0.000 0.000 0.200 39 K C -0.114 176.505 176.600 0.032 0.000 1.083 39 K CA 0.393 56.674 56.287 -0.009 0.000 0.959 39 K CB 0.577 33.056 32.500 -0.035 0.000 0.994 39 K HN 0.610 nan 8.250 nan 0.000 0.492 40 E N 0.371 120.587 120.200 0.027 0.000 2.449 40 E HA 0.327 4.677 4.350 -0.000 0.000 0.278 40 E C -1.161 175.496 176.600 0.095 0.000 0.992 40 E CA -1.050 55.392 56.400 0.070 0.000 0.807 40 E CB 2.185 31.903 29.700 0.030 0.000 1.350 40 E HN -0.002 nan 8.360 nan 0.000 0.462 41 R N 0.295 120.883 120.500 0.148 0.000 2.710 41 R HA 0.525 4.865 4.340 -0.000 0.000 0.270 41 R C -1.155 175.244 176.300 0.165 0.000 1.021 41 R CA -1.086 55.127 56.100 0.188 0.000 0.889 41 R CB 1.299 31.733 30.300 0.223 0.000 1.243 41 R HN 0.311 nan 8.270 nan 0.000 0.464 42 R N 0.712 121.307 120.500 0.158 0.000 2.486 42 R HA 0.608 4.948 4.340 -0.000 0.000 0.286 42 R C -0.554 175.796 176.300 0.084 0.000 0.999 42 R CA -1.058 55.089 56.100 0.079 0.000 0.993 42 R CB 1.542 31.843 30.300 0.001 0.000 1.084 42 R HN 0.471 nan 8.270 nan 0.000 0.487 43 V N 1.356 121.303 119.914 0.055 0.000 2.638 43 V HA 0.451 4.571 4.120 -0.000 0.000 0.306 43 V C 0.144 176.261 176.094 0.039 0.000 1.052 43 V CA -1.353 60.999 62.300 0.087 0.000 0.885 43 V CB 1.822 33.706 31.823 0.101 0.000 0.999 43 V HN 0.913 nan 8.190 nan 0.000 0.424 44 A N 3.553 126.395 122.820 0.037 0.000 2.498 44 A HA 0.663 4.983 4.320 -0.000 0.000 0.239 44 A C 0.890 178.458 177.584 -0.026 0.000 1.068 44 A CA 0.568 52.603 52.037 -0.002 0.000 0.766 44 A CB 0.185 19.156 19.000 -0.049 0.000 1.003 44 A HN 1.584 nan 8.150 nan 0.000 0.497 45 A N 0.913 123.718 122.820 -0.024 0.000 2.475 45 A HA 0.182 4.502 4.320 -0.000 0.000 0.239 45 A C 1.321 178.856 177.584 -0.082 0.000 1.087 45 A CA 0.606 52.624 52.037 -0.032 0.000 0.779 45 A CB -0.089 18.908 19.000 -0.006 0.000 1.036 45 A HN 1.047 nan 8.150 nan 0.000 0.506 46 E N -0.008 120.161 120.200 -0.051 0.000 2.086 46 E HA -0.249 4.101 4.350 -0.000 0.000 0.200 46 E C 0.230 176.768 176.600 -0.103 0.000 1.012 46 E CA 1.751 58.120 56.400 -0.052 0.000 0.812 46 E CB -0.063 29.635 29.700 -0.003 0.000 0.743 46 E HN 0.791 nan 8.360 nan 0.000 0.453 47 D N -0.067 120.299 120.400 -0.055 0.000 2.738 47 D HA 0.040 4.680 4.640 -0.000 0.000 0.246 47 D C -0.473 175.805 176.300 -0.037 0.000 1.270 47 D CA -0.099 53.918 54.000 0.028 0.000 0.833 47 D CB -0.117 40.748 40.800 0.109 0.000 1.040 47 D HN 0.121 nan 8.370 nan 0.000 0.487 48 E N 0.565 120.599 120.200 -0.277 0.000 2.145 48 E HA 0.289 4.639 4.350 -0.000 0.000 0.262 48 E C -1.204 175.146 176.600 -0.416 0.000 0.883 48 E CA -0.601 55.689 56.400 -0.182 0.000 0.748 48 E CB 0.780 30.435 29.700 -0.075 0.000 1.140 48 E HN 0.026 nan 8.360 nan 0.000 0.417 49 Y N 1.394 121.671 120.300 -0.038 0.000 2.618 49 Y HA 0.207 4.757 4.550 0.000 0.000 0.326 49 Y C 1.916 177.753 175.900 -0.106 0.000 1.168 49 Y CA -0.684 57.379 58.100 -0.062 0.000 1.269 49 Y CB 0.839 39.258 38.460 -0.069 0.000 1.388 49 Y HN 0.423 nan 8.280 nan 0.000 0.528 50 T N -0.425 114.178 114.554 0.082 0.000 2.685 50 T HA -0.237 4.113 4.350 -0.000 0.000 0.268 50 T C 1.956 176.569 174.700 -0.145 0.000 1.034 50 T CA 2.299 64.382 62.100 -0.027 0.000 1.149 50 T CB -0.557 68.301 68.868 -0.017 0.000 0.860 50 T HN 0.756 nan 8.240 nan 0.000 0.449 51 S N 1.783 117.346 115.700 -0.229 0.000 2.382 51 S HA -0.156 4.314 4.470 -0.000 0.000 0.228 51 S C 1.675 175.652 174.600 -1.038 0.000 1.027 51 S CA 1.167 59.009 58.200 -0.597 0.000 0.991 51 S CB -0.422 62.447 63.200 -0.551 0.000 0.823 51 S HN 0.491 nan 8.310 nan 0.000 0.469 52 D N 2.107 122.170 120.400 -0.562 0.000 2.117 52 D HA -0.000 4.640 4.640 -0.000 0.000 0.198 52 D C 2.087 178.237 176.300 -0.252 0.000 0.982 52 D CA 1.143 54.926 54.000 -0.363 0.000 0.828 52 D CB -0.294 40.447 40.800 -0.098 0.000 0.967 52 D HN 0.402 nan 8.370 nan 0.000 0.464 53 L N 1.026 122.154 121.223 -0.158 0.000 2.083 53 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 53 L C 2.713 179.540 176.870 -0.071 0.000 1.083 53 L CA 1.020 55.832 54.840 -0.047 0.000 0.752 53 L CB -0.531 41.558 42.059 0.049 0.000 0.899 53 L HN -0.035 nan 8.230 nan 0.000 0.433 54 A N 0.206 122.953 122.820 -0.122 0.000 1.898 54 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 54 A C 2.027 179.700 177.584 0.149 0.000 1.181 54 A CA 1.331 53.354 52.037 -0.023 0.000 0.620 54 A CB -0.634 18.331 19.000 -0.057 0.000 0.819 54 A HN 0.258 nan 8.150 nan 0.000 0.442 55 F N 0.287 120.284 119.950 0.079 0.000 2.102 55 F HA -0.109 4.418 4.527 -0.000 0.000 0.298 55 F C 2.198 178.056 175.800 0.097 0.000 1.105 55 F CA 1.494 59.599 58.000 0.175 0.000 1.239 55 F CB -1.071 37.955 39.000 0.042 0.000 0.991 55 F HN 0.142 nan 8.300 nan 0.000 0.474 56 K N 0.014 120.438 120.400 0.039 0.000 2.097 56 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 56 K C 2.271 178.822 176.600 -0.082 0.000 1.049 56 K CA 1.211 57.352 56.287 -0.244 0.000 0.933 56 K CB -0.452 31.376 32.500 -1.120 0.000 0.717 56 K HN 0.200 nan 8.250 nan 0.000 0.442 57 A N 0.450 123.273 122.820 0.005 0.000 1.930 57 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 57 A C 2.260 179.877 177.584 0.055 0.000 1.175 57 A CA 1.271 53.352 52.037 0.074 0.000 0.627 57 A CB -0.444 18.596 19.000 0.067 0.000 0.815 57 A HN 0.075 nan 8.150 nan 0.000 0.443 58 V N 0.038 119.977 119.914 0.042 0.000 2.453 58 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 58 V C 2.309 178.363 176.094 -0.068 0.000 1.048 58 V CA 2.087 64.318 62.300 -0.115 0.000 1.049 58 V CB -0.835 30.715 31.823 -0.455 0.000 0.672 58 V HN 0.618 nan 8.190 nan 0.000 0.457 59 E N 0.122 120.390 120.200 0.113 0.000 2.077 59 E HA -0.285 4.065 4.350 -0.000 0.000 0.193 59 E C 1.972 178.625 176.600 0.088 0.000 0.989 59 E CA 1.629 58.118 56.400 0.147 0.000 0.800 59 E CB -0.181 29.615 29.700 0.161 0.000 0.746 59 E HN 0.658 nan 8.360 nan 0.000 0.452 60 D N 0.608 121.058 120.400 0.085 0.000 2.117 60 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 60 D C 1.962 178.318 176.300 0.094 0.000 0.987 60 D CA 0.648 54.703 54.000 0.092 0.000 0.829 60 D CB -0.054 40.815 40.800 0.116 0.000 0.961 60 D HN 0.102 nan 8.370 nan 0.000 0.460 61 L N -0.132 121.145 121.223 0.089 0.000 2.042 61 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 61 L C 2.268 179.219 176.870 0.135 0.000 1.076 61 L CA 1.161 56.080 54.840 0.131 0.000 0.749 61 L CB -0.181 41.902 42.059 0.040 0.000 0.893 61 L HN 0.170 nan 8.230 nan 0.000 0.432 62 L N -0.880 120.376 121.223 0.054 0.000 2.141 62 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 62 L C 2.858 179.763 176.870 0.058 0.000 1.094 62 L CA 0.738 55.610 54.840 0.053 0.000 0.763 62 L CB -0.535 41.546 42.059 0.038 0.000 0.908 62 L HN 0.268 nan 8.230 nan 0.000 0.437 63 R N 0.373 120.905 120.500 0.053 0.000 2.075 63 R HA -0.114 4.226 4.340 -0.000 0.000 0.232 63 R C 2.355 178.647 176.300 -0.013 0.000 1.126 63 R CA 1.290 57.408 56.100 0.029 0.000 0.963 63 R CB -0.218 30.104 30.300 0.036 0.000 0.858 63 R HN 0.401 nan 8.270 nan 0.000 0.435 64 R N -0.773 119.705 120.500 -0.037 0.000 2.153 64 R HA 0.020 4.360 4.340 -0.000 0.000 0.218 64 R C 0.377 176.407 176.300 -0.451 0.000 1.072 64 R CA 0.858 56.821 56.100 -0.229 0.000 0.990 64 R CB 0.089 30.241 30.300 -0.245 0.000 0.889 64 R HN 0.304 nan 8.270 nan 0.000 0.452 65 H N 0.085 119.165 119.070 0.018 0.000 2.488 65 H HA 0.276 4.832 4.556 0.000 0.000 0.237 65 H C -2.531 172.796 175.328 -0.003 0.000 1.395 65 H CA -2.451 53.601 56.048 0.006 0.000 1.491 65 H CB 0.983 30.746 29.762 0.001 0.000 1.567 65 H HN -0.081 nan 8.280 nan 0.000 0.508 66 P HA -0.015 nan 4.420 nan 0.000 0.264 66 P C 1.182 178.508 177.300 0.044 0.000 1.183 66 P CA 1.160 64.288 63.100 0.047 0.000 0.763 66 P CB 0.571 32.287 31.700 0.026 0.000 0.807 67 G N 2.735 111.554 108.800 0.032 0.000 2.155 67 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.257 67 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.257 67 G C 1.122 176.026 174.900 0.008 0.000 0.983 67 G CA 0.376 45.488 45.100 0.019 0.000 0.676 67 G HN 0.685 nan 8.290 nan 0.000 0.528 68 A N -0.391 122.435 122.820 0.010 0.000 2.015 68 A HA 0.316 4.636 4.320 -0.000 0.000 0.219 68 A C 2.229 179.783 177.584 -0.051 0.000 1.163 68 A CA 1.572 53.596 52.037 -0.020 0.000 0.646 68 A CB -0.201 18.788 19.000 -0.020 0.000 0.806 68 A HN 0.814 nan 8.150 nan 0.000 0.448 69 L N -0.181 121.010 121.223 -0.053 0.000 2.599 69 L HA 0.047 4.387 4.340 -0.000 0.000 0.230 69 L C 0.969 177.816 176.870 -0.039 0.000 1.141 69 L CA -0.045 54.755 54.840 -0.067 0.000 0.877 69 L CB -0.404 41.606 42.059 -0.081 0.000 1.009 69 L HN 0.487 nan 8.230 nan 0.000 0.447 70 E N 0.778 120.963 120.200 -0.026 0.000 2.366 70 E HA 0.184 4.534 4.350 -0.000 0.000 0.266 70 E C 1.054 177.639 176.600 -0.025 0.000 1.015 70 E CA 0.704 57.094 56.400 -0.017 0.000 0.906 70 E CB 0.435 30.129 29.700 -0.010 0.000 0.979 70 E HN 0.309 nan 8.360 nan 0.000 0.443 71 G N 2.985 111.773 108.800 -0.021 0.000 2.175 71 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.244 71 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.244 71 G C 0.153 175.031 174.900 -0.037 0.000 0.982 71 G CA 0.057 45.143 45.100 -0.024 0.000 0.641 71 G HN 0.530 nan 8.290 nan 0.000 0.527 72 V N 2.027 121.911 119.914 -0.050 0.000 2.439 72 V HA 0.292 4.412 4.120 -0.000 0.000 0.271 72 V C 0.636 176.677 176.094 -0.089 0.000 1.040 72 V CA 0.599 62.852 62.300 -0.079 0.000 1.002 72 V CB 1.330 33.099 31.823 -0.090 0.000 1.000 72 V HN 0.313 nan 8.190 nan 0.000 0.477 73 D N 3.898 124.224 120.400 -0.123 0.000 2.398 73 D HA 0.381 5.021 4.640 -0.000 0.000 0.210 73 D C 0.434 176.484 176.300 -0.416 0.000 1.094 73 D CA 0.490 54.407 54.000 -0.138 0.000 0.839 73 D CB 1.220 42.006 40.800 -0.023 0.000 0.963 73 D HN 0.599 nan 8.370 nan 0.000 0.506 74 A N 0.332 122.862 122.820 -0.485 0.000 2.517 74 A HA 0.552 4.872 4.320 -0.000 0.000 0.297 74 A C -1.242 176.084 177.584 -0.429 0.000 1.050 74 A CA -0.576 50.992 52.037 -0.781 0.000 0.694 74 A CB 1.700 19.940 19.000 -1.266 0.000 1.277 74 A HN -0.089 nan 8.150 nan 0.000 0.400 75 V N 2.965 122.666 119.914 -0.355 0.000 2.444 75 V HA 0.513 4.633 4.120 -0.000 0.000 0.294 75 V C -0.520 175.394 176.094 -0.300 0.000 1.022 75 V CA -0.178 61.986 62.300 -0.226 0.000 0.850 75 V CB 1.308 33.072 31.823 -0.098 0.000 0.992 75 V HN 0.713 nan 8.190 nan 0.000 0.426 76 I N 4.862 125.240 120.570 -0.320 0.000 2.389 76 I HA 0.456 4.626 4.170 -0.000 0.000 0.288 76 I C -0.640 175.355 176.117 -0.203 0.000 0.999 76 I CA -0.817 60.205 61.300 -0.463 0.000 1.129 76 I CB 2.166 39.859 38.000 -0.512 0.000 1.288 76 I HN 0.271 nan 8.210 nan 0.000 0.444 77 V N 6.059 125.889 119.914 -0.140 0.000 2.328 77 V HA 0.448 4.568 4.120 -0.000 0.000 0.278 77 V C 0.502 176.608 176.094 0.020 0.000 1.021 77 V CA -0.534 61.758 62.300 -0.014 0.000 0.838 77 V CB 1.402 33.233 31.823 0.013 0.000 0.999 77 V HN 0.818 nan 8.190 nan 0.000 0.447 78 A N 4.220 127.086 122.820 0.077 0.000 2.302 78 A HA 0.716 5.036 4.320 -0.000 0.000 0.295 78 A C 0.191 177.813 177.584 0.063 0.000 1.235 78 A CA 0.030 52.121 52.037 0.090 0.000 0.876 78 A CB 0.651 19.750 19.000 0.165 0.000 1.133 78 A HN 0.779 nan 8.150 nan 0.000 0.533 79 T N 1.030 115.601 114.554 0.028 0.000 2.769 79 T HA 0.444 4.794 4.350 -0.000 0.000 0.306 79 T C -0.304 174.384 174.700 -0.021 0.000 1.400 79 T CA -0.643 61.455 62.100 -0.003 0.000 1.007 79 T CB 1.061 69.927 68.868 -0.004 0.000 1.392 79 T HN 0.542 nan 8.240 nan 0.000 0.500 80 N N 0.640 119.309 118.700 -0.051 0.000 2.143 80 N HA 0.128 4.868 4.740 -0.000 0.000 0.229 80 N C -0.145 175.312 175.510 -0.088 0.000 1.294 80 N CA 0.170 53.181 53.050 -0.066 0.000 0.883 80 N CB 1.298 39.729 38.487 -0.093 0.000 1.148 80 N HN 0.752 nan 8.380 nan 0.000 0.511 81 T N -0.747 113.761 114.554 -0.077 0.000 3.732 81 T HA 0.278 4.628 4.350 -0.000 0.000 0.234 81 T C -2.911 171.765 174.700 -0.040 0.000 1.146 81 T CA -1.398 60.653 62.100 -0.082 0.000 1.454 81 T CB 1.294 70.101 68.868 -0.101 0.000 0.910 81 T HN -0.126 nan 8.240 nan 0.000 0.640 82 P HA 0.242 nan 4.420 nan 0.000 0.269 82 P C 0.065 177.346 177.300 -0.032 0.000 1.215 82 P CA -0.011 63.078 63.100 -0.017 0.000 0.780 82 P CB 1.028 32.731 31.700 0.005 0.000 0.898 83 D N 0.798 121.172 120.400 -0.044 0.000 2.116 83 D HA -0.068 4.572 4.640 -0.000 0.000 0.193 83 D C 0.908 177.138 176.300 -0.117 0.000 0.998 83 D CA 1.903 55.845 54.000 -0.097 0.000 0.836 83 D CB -0.198 40.532 40.800 -0.116 0.000 0.951 83 D HN 0.570 nan 8.370 nan 0.000 0.449 84 A N -1.390 121.378 122.820 -0.088 0.000 2.569 84 A HA 0.530 4.849 4.320 -0.000 0.000 0.290 84 A C 0.556 178.095 177.584 -0.074 0.000 1.136 84 A CA -0.654 51.309 52.037 -0.124 0.000 0.710 84 A CB 0.640 19.536 19.000 -0.173 0.000 1.303 84 A HN 0.027 nan 8.150 nan 0.000 0.413 85 L N -0.427 120.719 121.223 -0.128 0.000 2.141 85 L HA 0.055 4.395 4.340 -0.000 0.000 0.209 85 L C -0.058 176.973 176.870 0.268 0.000 1.094 85 L CA 1.520 56.390 54.840 0.051 0.000 0.763 85 L CB -0.470 41.628 42.059 0.065 0.000 0.908 85 L HN 0.732 nan 8.230 nan 0.000 0.437 86 F N -2.797 117.158 119.950 0.009 0.000 2.672 86 F HA 0.568 5.095 4.527 -0.000 0.000 0.311 86 F C -2.798 173.008 175.800 0.010 0.000 1.113 86 F CA -2.759 55.251 58.000 0.016 0.000 0.996 86 F CB -0.584 38.427 39.000 0.017 0.000 1.286 86 F HN -0.294 nan 8.300 nan 0.000 0.441 87 P HA 0.150 nan 4.420 nan 0.000 0.272 87 P C -0.829 176.556 177.300 0.143 0.000 1.230 87 P CA -0.180 63.030 63.100 0.183 0.000 0.788 87 P CB 0.953 32.727 31.700 0.123 0.000 0.949 88 D N 0.213 120.704 120.400 0.152 0.000 2.344 88 D HA 0.012 4.652 4.640 -0.000 0.000 0.244 88 D C 0.542 176.902 176.300 0.100 0.000 1.134 88 D CA -0.265 53.811 54.000 0.127 0.000 0.930 88 D CB 0.461 41.350 40.800 0.150 0.000 1.175 88 D HN 0.251 nan 8.370 nan 0.000 0.437 89 T N 0.859 115.458 114.554 0.075 0.000 2.915 89 T HA -0.058 4.292 4.350 -0.000 0.000 0.269 89 T C 1.884 176.640 174.700 0.095 0.000 1.071 89 T CA 1.302 63.437 62.100 0.059 0.000 1.132 89 T CB -0.198 68.678 68.868 0.014 0.000 0.878 89 T HN 0.633 nan 8.240 nan 0.000 0.479 90 A N 1.496 124.368 122.820 0.085 0.000 1.930 90 A HA 0.207 4.527 4.320 -0.000 0.000 0.217 90 A C 2.644 180.294 177.584 0.111 0.000 1.175 90 A CA 1.610 53.693 52.037 0.075 0.000 0.627 90 A CB -0.994 18.014 19.000 0.012 0.000 0.815 90 A HN 0.502 nan 8.150 nan 0.000 0.443 91 A N -0.109 122.784 122.820 0.120 0.000 1.933 91 A HA -0.016 4.304 4.320 -0.000 0.000 0.218 91 A C 2.119 179.784 177.584 0.136 0.000 1.175 91 A CA 1.423 53.532 52.037 0.120 0.000 0.628 91 A CB -0.566 18.505 19.000 0.118 0.000 0.814 91 A HN 0.486 nan 8.150 nan 0.000 0.444 92 L N -0.688 120.639 121.223 0.174 0.000 2.093 92 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 92 L C 2.446 179.522 176.870 0.345 0.000 1.085 92 L CA 0.897 55.887 54.840 0.251 0.000 0.755 92 L CB -0.648 41.595 42.059 0.308 0.000 0.904 92 L HN 0.225 nan 8.230 nan 0.000 0.435 93 V N -0.249 119.911 119.914 0.410 0.000 2.358 93 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 93 V C 2.564 178.837 176.094 0.298 0.000 1.047 93 V CA 1.673 64.262 62.300 0.481 0.000 1.035 93 V CB -0.558 31.502 31.823 0.394 0.000 0.658 93 V HN 0.529 nan 8.190 nan 0.000 0.452 94 Q N 0.723 120.633 119.800 0.183 0.000 2.096 94 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 94 Q C 2.207 178.255 176.000 0.079 0.000 0.982 94 Q CA 2.511 58.387 55.803 0.121 0.000 0.850 94 Q CB -0.341 28.446 28.738 0.081 0.000 0.901 94 Q HN 0.575 nan 8.270 nan 0.000 0.422 95 A N 1.350 124.194 122.820 0.040 0.000 1.845 95 A HA -0.220 4.100 4.320 -0.000 0.000 0.215 95 A C 2.215 179.711 177.584 -0.147 0.000 1.195 95 A CA 2.019 54.038 52.037 -0.030 0.000 0.616 95 A CB -0.753 18.235 19.000 -0.020 0.000 0.832 95 A HN 0.439 nan 8.150 nan 0.000 0.443 96 R N -0.592 119.725 120.500 -0.306 0.000 2.119 96 R HA -0.169 4.171 4.340 -0.000 0.000 0.246 96 R C 0.907 176.761 176.300 -0.742 0.000 1.146 96 R CA 2.174 57.852 56.100 -0.703 0.000 0.962 96 R CB -0.931 28.566 30.300 -1.338 0.000 0.863 96 R HN 0.462 nan 8.270 nan 0.000 0.442 97 F N -0.002 119.852 119.950 -0.160 0.000 2.660 97 F HA 0.367 4.894 4.527 -0.000 0.000 0.302 97 F C 1.280 177.039 175.800 -0.068 0.000 1.103 97 F CA 0.213 58.152 58.000 -0.102 0.000 1.340 97 F CB 0.266 39.224 39.000 -0.070 0.000 1.048 97 F HN 0.291 nan 8.300 nan 0.000 0.551 98 G N 1.918 110.722 108.800 0.007 0.000 2.395 98 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.300 98 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.300 98 G C 0.018 174.943 174.900 0.041 0.000 0.998 98 G CA -0.018 45.089 45.100 0.010 0.000 1.046 98 G HN 0.358 nan 8.290 nan 0.000 0.513 99 L N -0.913 120.345 121.223 0.059 0.000 2.379 99 L HA 0.462 4.802 4.340 -0.000 0.000 0.269 99 L C 0.996 177.886 176.870 0.033 0.000 1.084 99 L CA -0.832 54.035 54.840 0.044 0.000 0.802 99 L CB 1.372 43.455 42.059 0.040 0.000 1.175 99 L HN 0.130 nan 8.230 nan 0.000 0.448 100 K N 2.487 122.903 120.400 0.026 0.000 2.244 100 K HA 0.626 4.946 4.320 -0.000 0.000 0.263 100 K C -1.102 175.520 176.600 0.038 0.000 1.103 100 K CA -0.104 56.204 56.287 0.036 0.000 0.966 100 K CB 0.472 32.991 32.500 0.033 0.000 1.429 100 K HN 0.751 nan 8.250 nan 0.000 0.434 101 A N 3.414 126.264 122.820 0.049 0.000 2.604 101 A HA 0.511 4.831 4.320 -0.000 0.000 0.295 101 A C -1.089 176.559 177.584 0.107 0.000 1.067 101 A CA -0.970 51.082 52.037 0.024 0.000 0.683 101 A CB 0.460 19.406 19.000 -0.091 0.000 1.281 101 A HN 0.600 nan 8.150 nan 0.000 0.407 102 F N -0.007 119.966 119.950 0.040 0.000 2.370 102 F HA 0.855 5.382 4.527 0.000 0.000 0.324 102 F C 0.327 176.169 175.800 0.071 0.000 1.116 102 F CA -0.433 57.604 58.000 0.062 0.000 1.123 102 F CB 0.989 40.033 39.000 0.072 0.000 1.238 102 F HN 0.985 nan 8.300 nan 0.000 0.536 103 A N 2.243 125.244 122.820 0.301 0.000 2.520 103 A HA 0.762 5.082 4.320 -0.000 0.000 0.298 103 A C -1.891 175.867 177.584 0.290 0.000 1.051 103 A CA -0.680 51.452 52.037 0.159 0.000 0.690 103 A CB 1.086 20.140 19.000 0.090 0.000 1.281 103 A HN 1.358 nan 8.150 nan 0.000 0.402 104 Y N -0.616 119.744 120.300 0.100 0.000 2.641 104 Y HA 0.712 5.262 4.550 0.000 0.000 0.333 104 Y C -1.613 174.328 175.900 0.069 0.000 1.174 104 Y CA -1.456 56.697 58.100 0.089 0.000 1.057 104 Y CB 0.770 39.289 38.460 0.098 0.000 1.322 104 Y HN 0.462 nan 8.280 nan 0.000 0.457 105 D N 2.409 122.989 120.400 0.300 0.000 2.175 105 D HA 0.413 5.053 4.640 -0.000 0.000 0.248 105 D C -1.141 175.340 176.300 0.302 0.000 1.047 105 D CA -0.171 53.939 54.000 0.184 0.000 0.883 105 D CB 2.359 43.236 40.800 0.128 0.000 1.180 105 D HN 0.795 nan 8.370 nan 0.000 0.438 106 L N 2.556 123.896 121.223 0.194 0.000 2.319 106 L HA 0.355 4.695 4.340 -0.000 0.000 0.281 106 L C -1.623 175.302 176.870 0.092 0.000 1.005 106 L CA -0.791 54.174 54.840 0.209 0.000 0.828 106 L CB 0.691 42.882 42.059 0.221 0.000 1.227 106 L HN 0.116 nan 8.230 nan 0.000 0.415 107 L N 5.946 127.206 121.223 0.061 0.000 2.276 107 L HA 0.633 4.973 4.340 -0.000 0.000 0.286 107 L C 0.397 177.235 176.870 -0.053 0.000 1.024 107 L CA 0.219 55.061 54.840 0.003 0.000 0.826 107 L CB 1.455 43.522 42.059 0.013 0.000 1.211 107 L HN 0.731 nan 8.230 nan 0.000 0.422 108 A N 2.471 125.215 122.820 -0.127 0.000 2.602 108 A HA 0.637 4.957 4.320 -0.000 0.000 0.238 108 A C 0.616 178.045 177.584 -0.258 0.000 0.863 108 A CA 0.127 52.003 52.037 -0.269 0.000 1.148 108 A CB -0.405 18.250 19.000 -0.575 0.000 1.227 108 A HN 1.021 nan 8.150 nan 0.000 0.460 112 G N -0.011 108.726 108.800 -0.105 0.000 2.503 112 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.221 112 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.221 112 G C 1.329 176.324 174.900 0.158 0.000 1.131 112 G CA 1.322 46.408 45.100 -0.023 0.000 0.756 112 G HN 0.354 nan 8.290 nan 0.000 0.572 113 W N 1.075 122.380 121.300 0.009 0.000 2.381 113 W HA 0.094 4.754 4.660 -0.000 0.000 0.301 113 W C 2.427 179.006 176.519 0.099 0.000 1.205 113 W CA 1.043 58.415 57.345 0.046 0.000 1.285 113 W CB -0.171 29.312 29.460 0.040 0.000 1.133 113 W HN 0.181 nan 8.180 nan 0.000 0.521 114 I N -0.914 119.786 120.570 0.218 0.000 2.315 114 I HA -0.337 3.833 4.170 -0.000 0.000 0.248 114 I C 2.026 178.158 176.117 0.025 0.000 1.117 114 I CA 1.067 62.430 61.300 0.106 0.000 1.404 114 I CB -0.815 37.339 38.000 0.257 0.000 1.071 114 I HN -0.074 nan 8.210 nan 0.000 0.419 115 Y N 1.231 121.475 120.300 -0.094 0.000 2.128 115 Y HA -0.261 4.289 4.550 -0.000 0.000 0.284 115 Y C 2.705 178.476 175.900 -0.215 0.000 1.154 115 Y CA 1.363 59.374 58.100 -0.147 0.000 1.149 115 Y CB -0.793 37.618 38.460 -0.082 0.000 0.976 115 Y HN 0.121 nan 8.280 nan 0.000 0.505 116 A N -0.404 122.391 122.820 -0.040 0.000 1.972 116 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 116 A C 2.299 179.694 177.584 -0.316 0.000 1.169 116 A CA 1.505 53.445 52.037 -0.161 0.000 0.635 116 A CB -1.030 17.875 19.000 -0.160 0.000 0.810 116 A HN 0.481 nan 8.150 nan 0.000 0.446 117 L N -0.980 119.978 121.223 -0.441 0.000 2.056 117 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 117 L C 3.107 179.609 176.870 -0.613 0.000 1.078 117 L CA 1.018 55.571 54.840 -0.479 0.000 0.749 117 L CB -0.572 41.217 42.059 -0.451 0.000 0.901 117 L HN 0.437 nan 8.230 nan 0.000 0.433 118 A N -0.858 121.449 122.820 -0.854 0.000 1.877 118 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 118 A C 2.270 179.430 177.584 -0.706 0.000 1.186 118 A CA 1.254 52.408 52.037 -1.472 0.000 0.620 118 A CB -0.427 17.715 19.000 -1.430 0.000 0.822 118 A HN 0.346 nan 8.150 nan 0.000 0.443 119 Q N -0.556 118.987 119.800 -0.429 0.000 2.124 119 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 119 Q C 2.421 178.332 176.000 -0.149 0.000 0.977 119 Q CA 1.592 57.268 55.803 -0.211 0.000 0.850 119 Q CB -0.576 28.126 28.738 -0.060 0.000 0.901 119 Q HN 0.650 nan 8.270 nan 0.000 0.429 120 A N -0.119 122.592 122.820 -0.181 0.000 1.902 120 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 120 A C 1.910 179.445 177.584 -0.082 0.000 1.181 120 A CA 1.909 53.874 52.037 -0.120 0.000 0.623 120 A CB -0.876 18.044 19.000 -0.133 0.000 0.818 120 A HN 0.519 nan 8.150 nan 0.000 0.443 121 H N 0.236 119.174 119.070 -0.220 0.000 2.289 121 H HA -0.068 4.488 4.556 -0.000 0.000 0.296 121 H C 2.153 177.424 175.328 -0.095 0.000 1.091 121 H CA 2.397 58.368 56.048 -0.127 0.000 1.274 121 H CB -0.383 29.245 29.762 -0.223 0.000 1.364 121 H HN 0.375 nan 8.280 nan 0.000 0.490 122 A N 0.896 123.585 122.820 -0.218 0.000 1.883 122 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 122 A C 2.671 180.167 177.584 -0.147 0.000 1.186 122 A CA 1.725 53.640 52.037 -0.205 0.000 0.624 122 A CB -1.019 17.899 19.000 -0.136 0.000 0.822 122 A HN 0.502 nan 8.150 nan 0.000 0.444 123 L N -0.589 120.587 121.223 -0.078 0.000 2.012 123 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 123 L C 2.572 179.425 176.870 -0.028 0.000 1.073 123 L CA 1.458 56.298 54.840 -0.001 0.000 0.748 123 L CB -0.752 41.350 42.059 0.073 0.000 0.891 123 L HN 0.270 nan 8.230 nan 0.000 0.431 124 V N -0.537 119.335 119.914 -0.070 0.000 2.295 124 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 124 V C 2.529 178.566 176.094 -0.095 0.000 1.049 124 V CA 1.588 63.849 62.300 -0.065 0.000 1.024 124 V CB -0.486 31.307 31.823 -0.051 0.000 0.648 124 V HN 0.418 nan 8.190 nan 0.000 0.447 125 E N 0.509 120.593 120.200 -0.193 0.000 2.150 125 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 125 E C 2.136 178.672 176.600 -0.106 0.000 0.985 125 E CA 1.445 57.733 56.400 -0.187 0.000 0.814 125 E CB -0.396 29.096 29.700 -0.347 0.000 0.752 125 E HN 0.581 nan 8.360 nan 0.000 0.466 126 A N -0.096 122.669 122.820 -0.093 0.000 2.251 126 A HA 0.312 4.632 4.320 -0.000 0.000 0.209 126 A C 1.637 179.202 177.584 -0.032 0.000 1.187 126 A CA 0.926 52.930 52.037 -0.055 0.000 0.823 126 A CB -0.208 18.761 19.000 -0.051 0.000 0.846 126 A HN 0.252 nan 8.150 nan 0.000 0.486 127 G N -0.860 107.924 108.800 -0.027 0.000 2.153 127 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.252 127 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.252 127 G C 0.709 175.619 174.900 0.018 0.000 0.994 127 G CA 0.549 45.645 45.100 -0.007 0.000 0.698 127 G HN 0.465 nan 8.290 nan 0.000 0.521 128 L N -0.678 120.567 121.223 0.037 0.000 2.418 128 L HA 0.487 4.827 4.340 -0.000 0.000 0.218 128 L C 1.468 178.449 176.870 0.185 0.000 1.125 128 L CA 1.120 56.011 54.840 0.084 0.000 0.835 128 L CB -0.101 42.006 42.059 0.079 0.000 0.953 128 L HN 0.624 nan 8.230 nan 0.000 0.454 129 A N -0.862 122.035 122.820 0.130 0.000 2.520 129 A HA 0.327 4.647 4.320 -0.000 0.000 0.298 129 A C 0.313 177.910 177.584 0.023 0.000 1.051 129 A CA -0.522 51.573 52.037 0.096 0.000 0.690 129 A CB 1.707 20.733 19.000 0.043 0.000 1.281 129 A HN 0.075 nan 8.150 nan 0.000 0.402 130 Q N 0.717 120.520 119.800 0.005 0.000 2.062 130 Q HA 0.075 4.415 4.340 -0.000 0.000 0.196 130 Q C -0.084 175.899 176.000 -0.028 0.000 0.967 130 Q CA 1.292 57.089 55.803 -0.010 0.000 0.832 130 Q CB 0.033 28.765 28.738 -0.009 0.000 0.899 130 Q HN 0.661 nan 8.270 nan 0.000 0.442 131 K N -0.282 120.090 120.400 -0.047 0.000 2.508 131 K HA 0.549 4.869 4.320 -0.000 0.000 0.260 131 K C -1.773 174.766 176.600 -0.101 0.000 0.949 131 K CA -0.733 55.516 56.287 -0.063 0.000 0.834 131 K CB 2.998 35.459 32.500 -0.064 0.000 1.365 131 K HN -0.125 nan 8.250 nan 0.000 0.437 132 V N 2.273 122.125 119.914 -0.104 0.000 2.638 132 V HA 0.323 4.443 4.120 -0.000 0.000 0.306 132 V C -1.217 174.802 176.094 -0.125 0.000 1.052 132 V CA -0.947 61.263 62.300 -0.149 0.000 0.885 132 V CB 1.787 33.521 31.823 -0.147 0.000 0.999 132 V HN 0.559 nan 8.190 nan 0.000 0.424 133 L N 4.846 125.983 121.223 -0.143 0.000 2.268 133 L HA 0.780 5.120 4.340 -0.000 0.000 0.289 133 L C 0.400 177.220 176.870 -0.084 0.000 1.064 133 L CA 0.031 54.811 54.840 -0.101 0.000 0.824 133 L CB 0.630 42.622 42.059 -0.111 0.000 1.202 133 L HN 0.784 nan 8.230 nan 0.000 0.433 134 A N 5.776 128.578 122.820 -0.029 0.000 2.253 134 A HA 0.686 5.006 4.320 -0.000 0.000 0.316 134 A C -0.789 176.934 177.584 0.232 0.000 1.327 134 A CA -0.502 51.531 52.037 -0.008 0.000 0.917 134 A CB 0.566 19.473 19.000 -0.155 0.000 1.162 134 A HN 0.499 nan 8.150 nan 0.000 0.535 135 V N 2.070 122.106 119.914 0.203 0.000 2.513 135 V HA 0.710 4.830 4.120 -0.000 0.000 0.299 135 V C 0.776 177.065 176.094 0.324 0.000 1.035 135 V CA -0.176 62.279 62.300 0.259 0.000 0.889 135 V CB 1.984 33.875 31.823 0.114 0.000 0.988 135 V HN 1.035 nan 8.190 nan 0.000 0.440 136 G N 2.859 111.779 108.800 0.199 0.000 2.468 136 G HA2 0.706 4.666 3.960 -0.000 0.000 0.315 136 G HA3 0.706 4.666 3.960 -0.000 0.000 0.315 136 G C -0.557 174.319 174.900 -0.040 0.000 1.203 136 G CA -0.140 44.997 45.100 0.063 0.000 0.962 136 G HN 1.130 nan 8.290 nan 0.000 0.476 137 A N 2.971 125.788 122.820 -0.004 0.000 2.408 137 A HA 0.833 5.153 4.320 -0.000 0.000 0.295 137 A C -0.768 176.798 177.584 -0.029 0.000 1.040 137 A CA -0.679 51.344 52.037 -0.023 0.000 0.707 137 A CB 1.852 20.842 19.000 -0.016 0.000 1.235 137 A HN 0.471 nan 8.150 nan 0.000 0.418 138 E N 0.928 121.107 120.200 -0.035 0.000 2.275 138 E HA 0.566 4.916 4.350 -0.000 0.000 0.270 138 E C -0.932 175.646 176.600 -0.037 0.000 0.882 138 E CA -0.548 55.823 56.400 -0.047 0.000 0.758 138 E CB 2.251 31.913 29.700 -0.063 0.000 1.195 138 E HN 0.831 nan 8.360 nan 0.000 0.419 139 A N 4.221 127.014 122.820 -0.045 0.000 3.150 139 A HA 0.296 4.616 4.320 -0.000 0.000 0.328 139 A C 0.969 178.511 177.584 -0.069 0.000 1.104 139 A CA -0.283 51.732 52.037 -0.036 0.000 0.937 139 A CB -0.450 18.537 19.000 -0.023 0.000 1.073 139 A HN 0.619 nan 8.150 nan 0.000 0.497 140 L N 0.641 121.813 121.223 -0.084 0.000 2.191 140 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 140 L C 2.677 179.454 176.870 -0.156 0.000 1.103 140 L CA 1.667 56.412 54.840 -0.158 0.000 0.769 140 L CB -0.211 41.729 42.059 -0.197 0.000 0.908 140 L HN 0.757 nan 8.230 nan 0.000 0.438 141 S N -0.851 114.807 115.700 -0.071 0.000 2.584 141 S HA -0.095 4.375 4.470 -0.000 0.000 0.240 141 S C 1.574 176.053 174.600 -0.201 0.000 0.975 141 S CA 0.591 58.714 58.200 -0.127 0.000 0.949 141 S CB -0.215 63.116 63.200 0.218 0.000 0.761 141 S HN 0.368 nan 8.310 nan 0.000 0.536 142 K N 1.049 121.360 120.400 -0.148 0.000 2.354 142 K HA 0.340 4.660 4.320 -0.000 0.000 0.194 142 K C 1.442 177.964 176.600 -0.130 0.000 1.038 142 K CA 0.550 56.781 56.287 -0.093 0.000 1.052 142 K CB 0.067 32.568 32.500 0.001 0.000 0.861 142 K HN 0.764 nan 8.250 nan 0.000 0.535 143 I N -2.705 117.742 120.570 -0.205 0.000 4.338 143 I HA 0.339 4.509 4.170 -0.000 0.000 0.329 143 I C 0.346 176.366 176.117 -0.162 0.000 1.378 143 I CA -0.501 60.688 61.300 -0.187 0.000 1.170 143 I CB 0.572 38.340 38.000 -0.386 0.000 1.206 143 I HN -0.185 nan 8.210 nan 0.000 0.432 144 I N 2.583 122.974 120.570 -0.298 0.000 2.428 144 I HA 0.206 4.376 4.170 -0.000 0.000 0.289 144 I C -0.412 175.507 176.117 -0.329 0.000 1.019 144 I CA -0.129 60.998 61.300 -0.289 0.000 1.351 144 I CB 1.053 38.803 38.000 -0.416 0.000 1.412 144 I HN 0.155 nan 8.210 nan 0.000 0.513 145 D N 6.502 126.855 120.400 -0.078 0.000 2.374 145 D HA 0.048 4.688 4.640 -0.000 0.000 0.240 145 D C 0.602 177.003 176.300 0.169 0.000 1.229 145 D CA 0.035 54.052 54.000 0.030 0.000 0.895 145 D CB 0.251 41.113 40.800 0.102 0.000 1.046 145 D HN 0.515 nan 8.370 nan 0.000 0.498 146 W N 2.564 123.988 121.300 0.206 0.000 2.336 146 W HA -0.196 4.464 4.660 0.000 0.000 0.277 146 W C 1.577 178.290 176.519 0.323 0.000 1.211 146 W CA 0.279 57.795 57.345 0.285 0.000 1.187 146 W CB -0.110 29.501 29.460 0.252 0.000 1.132 146 W HN 0.523 nan 8.180 nan 0.000 0.562 147 N N -0.659 118.312 118.700 0.451 0.000 2.368 147 N HA -0.109 4.631 4.740 -0.000 0.000 0.176 147 N C 0.460 176.078 175.510 0.180 0.000 1.021 147 N CA 0.103 53.324 53.050 0.284 0.000 0.888 147 N CB -0.163 38.456 38.487 0.220 0.000 0.995 147 N HN -0.127 nan 8.380 nan 0.000 0.437 148 D N 1.842 122.352 120.400 0.184 0.000 2.368 148 D HA -0.045 4.595 4.640 -0.000 0.000 0.268 148 D C 1.130 177.495 176.300 0.109 0.000 1.298 148 D CA -0.016 54.063 54.000 0.132 0.000 0.938 148 D CB 0.591 41.468 40.800 0.129 0.000 1.101 148 D HN 0.288 nan 8.370 nan 0.000 0.509 149 R N 3.991 124.536 120.500 0.075 0.000 2.112 149 R HA -0.242 4.098 4.340 -0.000 0.000 0.242 149 R C 1.953 178.264 176.300 0.019 0.000 1.137 149 R CA 1.737 57.868 56.100 0.051 0.000 0.944 149 R CB -0.794 29.555 30.300 0.080 0.000 0.857 149 R HN 0.324 nan 8.270 nan 0.000 0.435 150 A N 1.076 123.914 122.820 0.030 0.000 1.892 150 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 150 A C 2.477 180.007 177.584 -0.089 0.000 1.188 150 A CA 2.544 54.567 52.037 -0.023 0.000 0.631 150 A CB -1.240 17.762 19.000 0.003 0.000 0.822 150 A HN 0.745 nan 8.150 nan 0.000 0.447 151 T N -2.823 111.716 114.554 -0.025 0.000 2.739 151 T HA 0.231 4.581 4.350 -0.000 0.000 0.249 151 T C 2.077 176.744 174.700 -0.056 0.000 1.050 151 T CA 1.913 63.997 62.100 -0.027 0.000 1.165 151 T CB -1.158 67.805 68.868 0.157 0.000 0.872 151 T HN 1.045 nan 8.240 nan 0.000 0.411 152 A N 1.834 124.720 122.820 0.109 0.000 1.971 152 A HA -0.232 4.088 4.320 -0.000 0.000 0.231 152 A C 2.639 180.195 177.584 -0.046 0.000 1.546 152 A CA 3.641 55.839 52.037 0.269 0.000 0.716 152 A CB -1.832 17.420 19.000 0.419 0.000 0.839 152 A HN 1.357 nan 8.150 nan 0.000 0.513 153 V N -3.101 116.554 119.914 -0.432 0.000 3.461 153 V HA 0.148 4.268 4.120 -0.000 0.000 0.267 153 V C 1.926 177.780 176.094 -0.399 0.000 1.186 153 V CA 1.529 63.398 62.300 -0.717 0.000 1.154 153 V CB -0.494 30.931 31.823 -0.663 0.000 0.802 153 V HN 0.474 nan 8.190 nan 0.000 0.474 154 L N -1.258 119.714 121.223 -0.418 0.000 2.202 154 L HA 0.313 4.653 4.340 -0.000 0.000 0.205 154 L C 0.776 177.352 176.870 -0.489 0.000 1.083 154 L CA 0.604 55.095 54.840 -0.582 0.000 0.790 154 L CB -0.094 41.351 42.059 -1.024 0.000 0.942 154 L HN 0.281 nan 8.230 nan 0.000 0.452 155 F N -0.066 119.914 119.950 0.050 0.000 2.399 155 F HA 0.597 5.124 4.527 -0.000 0.000 0.334 155 F C 0.760 176.641 175.800 0.133 0.000 1.097 155 F CA -1.104 56.939 58.000 0.073 0.000 1.076 155 F CB 1.061 40.084 39.000 0.038 0.000 1.162 155 F HN -0.245 nan 8.300 nan 0.000 0.495 156 G N 1.076 110.063 108.800 0.312 0.000 2.519 156 G HA2 0.491 4.451 3.960 -0.000 0.000 0.307 156 G HA3 0.491 4.451 3.960 -0.000 0.000 0.307 156 G C -1.553 173.439 174.900 0.153 0.000 1.266 156 G CA -0.781 44.456 45.100 0.229 0.000 0.970 156 G HN 0.419 nan 8.290 nan 0.000 0.481 157 D N -0.413 120.049 120.400 0.102 0.000 2.283 157 D HA 0.648 5.288 4.640 -0.000 0.000 0.248 157 D C 0.551 176.836 176.300 -0.026 0.000 1.072 157 D CA 0.467 54.490 54.000 0.038 0.000 0.929 157 D CB 1.920 42.742 40.800 0.038 0.000 1.182 157 D HN 0.749 nan 8.370 nan 0.000 0.433 158 G N -1.272 107.510 108.800 -0.030 0.000 2.451 158 G HA2 0.587 4.547 3.960 -0.000 0.000 0.292 158 G HA3 0.587 4.547 3.960 -0.000 0.000 0.292 158 G C -1.334 173.555 174.900 -0.018 0.000 1.427 158 G CA -0.541 44.520 45.100 -0.066 0.000 0.792 158 G HN 0.584 nan 8.290 nan 0.000 0.498 159 G N -1.490 107.305 108.800 -0.007 0.000 2.753 159 G HA2 0.852 4.812 3.960 -0.000 0.000 0.297 159 G HA3 0.852 4.812 3.960 -0.000 0.000 0.297 159 G C -0.433 174.445 174.900 -0.038 0.000 1.430 159 G CA 0.412 45.514 45.100 0.003 0.000 1.040 159 G HN 1.533 nan 8.290 nan 0.000 0.530 160 G N -0.990 107.751 108.800 -0.098 0.000 2.672 160 G HA2 1.025 4.985 3.960 -0.000 0.000 0.292 160 G HA3 1.025 4.985 3.960 -0.000 0.000 0.292 160 G C -0.983 173.890 174.900 -0.044 0.000 1.375 160 G CA 0.046 45.062 45.100 -0.140 0.000 0.890 160 G HN 1.776 nan 8.290 nan 0.000 0.476 161 A N -0.971 121.881 122.820 0.054 0.000 2.604 161 A HA 1.029 5.349 4.320 -0.000 0.000 0.295 161 A C -0.661 177.075 177.584 0.254 0.000 1.067 161 A CA 0.069 52.221 52.037 0.192 0.000 0.683 161 A CB 1.444 20.497 19.000 0.088 0.000 1.281 161 A HN 2.451 nan 8.150 nan 0.000 0.407 162 A N 0.194 123.189 122.820 0.292 0.000 2.572 162 A HA 0.752 5.072 4.320 -0.000 0.000 0.295 162 A C -1.425 176.194 177.584 0.059 0.000 1.072 162 A CA -0.470 51.687 52.037 0.200 0.000 0.691 162 A CB 1.392 20.608 19.000 0.361 0.000 1.291 162 A HN 1.590 nan 8.150 nan 0.000 0.404 163 V N 1.525 121.421 119.914 -0.030 0.000 2.398 163 V HA 0.463 4.583 4.120 -0.000 0.000 0.286 163 V C -0.293 175.765 176.094 -0.061 0.000 1.026 163 V CA -0.444 61.816 62.300 -0.066 0.000 0.868 163 V CB 1.434 33.194 31.823 -0.105 0.000 0.982 163 V HN 0.664 nan 8.190 nan 0.000 0.443 164 V N 4.564 124.457 119.914 -0.034 0.000 2.427 164 V HA 0.947 5.067 4.120 -0.000 0.000 0.286 164 V C 0.638 176.729 176.094 -0.005 0.000 1.034 164 V CA 0.268 62.578 62.300 0.017 0.000 0.893 164 V CB 1.262 33.133 31.823 0.081 0.000 0.982 164 V HN 1.053 nan 8.190 nan 0.000 0.452 165 G N 3.499 112.300 108.800 0.001 0.000 2.606 165 G HA2 0.427 4.387 3.960 -0.000 0.000 0.300 165 G HA3 0.427 4.387 3.960 -0.000 0.000 0.300 165 G C -1.375 173.525 174.900 0.001 0.000 1.360 165 G CA -0.906 44.187 45.100 -0.012 0.000 0.783 165 G HN 0.375 nan 8.290 nan 0.000 0.484 166 K N 0.486 120.883 120.400 -0.006 0.000 2.451 166 K HA 0.369 4.689 4.320 -0.000 0.000 0.280 166 K C 0.465 177.055 176.600 -0.018 0.000 1.020 166 K CA 0.039 56.328 56.287 0.004 0.000 1.008 166 K CB 1.152 33.652 32.500 -0.000 0.000 0.917 166 K HN 0.749 nan 8.250 nan 0.000 0.478 167 V N 0.079 119.990 119.914 -0.004 0.000 3.046 167 V HA 0.522 4.642 4.120 -0.000 0.000 0.316 167 V C 0.377 176.484 176.094 0.022 0.000 1.104 167 V CA -1.421 60.860 62.300 -0.031 0.000 1.006 167 V CB 1.548 33.336 31.823 -0.059 0.000 1.058 167 V HN 0.652 nan 8.190 nan 0.000 0.440 168 R N 0.485 120.990 120.500 0.007 0.000 2.756 168 R HA 0.114 4.454 4.340 -0.000 0.000 0.264 168 R C 0.178 176.610 176.300 0.221 0.000 1.026 168 R CA -0.041 56.113 56.100 0.091 0.000 1.121 168 R CB 0.226 30.551 30.300 0.041 0.000 0.999 168 R HN 0.924 nan 8.270 nan 0.000 0.449 169 E N 0.562 120.853 120.200 0.152 0.000 2.558 169 E HA -0.050 4.300 4.350 -0.000 0.000 0.255 169 E C 0.845 177.507 176.600 0.103 0.000 0.968 169 E CA 1.703 58.168 56.400 0.108 0.000 0.939 169 E CB 0.133 29.873 29.700 0.068 0.000 0.921 169 E HN 0.668 nan 8.360 nan 0.000 0.477 170 G N 2.848 111.651 108.800 0.005 0.000 2.232 170 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.226 170 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.226 170 G C -0.327 174.370 174.900 -0.338 0.000 0.996 170 G CA 0.189 45.177 45.100 -0.186 0.000 0.626 170 G HN 0.454 nan 8.290 nan 0.000 0.509 171 Y N 0.265 120.557 120.300 -0.013 0.000 2.602 171 Y HA 0.661 5.211 4.550 -0.000 0.000 0.330 171 Y C 1.061 176.914 175.900 -0.077 0.000 1.114 171 Y CA 0.215 58.288 58.100 -0.046 0.000 1.182 171 Y CB 1.609 40.022 38.460 -0.078 0.000 1.305 171 Y HN 1.292 nan 8.280 nan 0.000 0.502 172 G N -0.196 108.611 108.800 0.010 0.000 2.466 172 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.316 172 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.316 172 G C -1.535 173.225 174.900 -0.234 0.000 1.270 172 G CA -1.377 43.630 45.100 -0.156 0.000 0.982 172 G HN 0.357 nan 8.290 nan 0.000 0.506 173 F N 1.423 121.324 119.950 -0.081 0.000 2.538 173 F HA 0.496 5.023 4.527 0.000 0.000 0.371 173 F C 2.064 177.709 175.800 -0.257 0.000 1.087 173 F CA 0.254 58.095 58.000 -0.266 0.000 1.250 173 F CB 1.170 39.928 39.000 -0.403 0.000 1.110 173 F HN 0.425 nan 8.300 nan 0.000 0.570 174 R N 0.582 121.013 120.500 -0.114 0.000 2.316 174 R HA 0.200 4.540 4.340 -0.000 0.000 0.201 174 R C -0.202 176.003 176.300 -0.158 0.000 0.888 174 R CA 0.513 56.543 56.100 -0.116 0.000 1.041 174 R CB 0.465 30.690 30.300 -0.124 0.000 1.115 174 R HN 0.677 nan 8.270 nan 0.000 0.559 175 S N -0.751 114.770 115.700 -0.299 0.000 2.595 175 S HA 0.587 5.057 4.470 -0.000 0.000 0.270 175 S C -1.367 172.918 174.600 -0.525 0.000 1.145 175 S CA -0.957 57.084 58.200 -0.265 0.000 0.825 175 S CB 1.414 64.535 63.200 -0.131 0.000 1.107 175 S HN 0.005 nan 8.310 nan 0.000 0.461 176 F N -0.112 119.785 119.950 -0.087 0.000 2.596 176 F HA 0.676 5.203 4.527 0.000 0.000 0.311 176 F C -0.866 174.899 175.800 -0.059 0.000 1.116 176 F CA -0.717 57.218 58.000 -0.108 0.000 0.957 176 F CB 2.502 41.377 39.000 -0.210 0.000 1.250 176 F HN 0.571 nan 8.300 nan 0.000 0.444 177 V N 5.021 125.040 119.914 0.175 0.000 2.443 177 V HA 0.583 4.703 4.120 -0.000 0.000 0.293 177 V C -0.728 175.443 176.094 0.127 0.000 1.021 177 V CA -0.592 61.798 62.300 0.151 0.000 0.848 177 V CB 1.812 33.745 31.823 0.184 0.000 0.998 177 V HN 0.554 nan 8.190 nan 0.000 0.424 178 L N 4.184 125.407 121.223 0.000 0.000 2.401 178 L HA 1.034 5.374 4.340 -0.000 0.000 0.266 178 L C 0.294 176.977 176.870 -0.312 0.000 0.991 178 L CA -0.449 54.278 54.840 -0.188 0.000 0.818 178 L CB 2.421 44.187 42.059 -0.489 0.000 1.321 178 L HN 0.751 nan 8.230 nan 0.000 0.413 179 G N 0.862 109.228 108.800 -0.724 0.000 2.623 179 G HA2 0.818 4.778 3.960 -0.000 0.000 0.290 179 G HA3 0.818 4.778 3.960 -0.000 0.000 0.290 179 G C -2.160 171.855 174.900 -1.476 0.000 1.437 179 G CA -0.077 44.300 45.100 -1.205 0.000 0.798 179 G HN 0.840 nan 8.290 nan 0.000 0.488 180 A N -0.169 122.024 122.820 -1.046 0.000 2.594 180 A HA 0.849 5.169 4.320 -0.000 0.000 0.291 180 A C -1.937 175.649 177.584 0.003 0.000 1.105 180 A CA -0.437 51.332 52.037 -0.446 0.000 0.694 180 A CB 2.435 21.340 19.000 -0.159 0.000 1.291 180 A HN 0.789 nan 8.150 nan 0.000 0.410 181 D N 0.611 121.120 120.400 0.182 0.000 2.362 181 D HA 0.255 4.895 4.640 -0.000 0.000 0.232 181 D C 0.780 177.148 176.300 0.112 0.000 1.329 181 D CA 0.436 54.571 54.000 0.224 0.000 0.944 181 D CB 0.868 41.894 40.800 0.377 0.000 1.471 181 D HN 0.747 nan 8.370 nan 0.000 0.533 182 G N 1.355 110.198 108.800 0.071 0.000 2.679 182 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.212 182 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.212 182 G C 1.409 176.337 174.900 0.046 0.000 1.137 182 G CA 1.398 46.526 45.100 0.047 0.000 0.787 182 G HN 0.522 nan 8.290 nan 0.000 0.534 183 T N -2.171 112.415 114.554 0.054 0.000 3.007 183 T HA 0.100 4.450 4.350 -0.000 0.000 0.270 183 T C 1.837 176.564 174.700 0.046 0.000 1.107 183 T CA 1.017 63.145 62.100 0.047 0.000 1.118 183 T CB 0.115 69.014 68.868 0.052 0.000 0.889 183 T HN 0.171 nan 8.240 nan 0.000 0.506 184 G N -0.096 108.726 108.800 0.036 0.000 3.814 184 G HA2 0.579 4.539 3.960 -0.000 0.000 0.293 184 G HA3 0.579 4.539 3.960 -0.000 0.000 0.293 184 G C 1.060 175.988 174.900 0.047 0.000 1.243 184 G CA 0.091 45.203 45.100 0.019 0.000 1.053 184 G HN 0.550 nan 8.290 nan 0.000 0.562 185 A N 1.144 124.011 122.820 0.078 0.000 2.016 185 A HA 0.080 4.400 4.320 -0.000 0.000 0.217 185 A C 2.193 179.927 177.584 0.251 0.000 1.162 185 A CA 1.344 53.453 52.037 0.119 0.000 0.662 185 A CB -0.082 18.957 19.000 0.066 0.000 0.812 185 A HN 0.488 nan 8.150 nan 0.000 0.450 186 K N -0.135 120.408 120.400 0.238 0.000 2.365 186 K HA -0.016 4.304 4.320 -0.000 0.000 0.199 186 K C 0.888 177.807 176.600 0.532 0.000 1.045 186 K CA 1.111 57.645 56.287 0.412 0.000 0.962 186 K CB -0.007 32.634 32.500 0.235 0.000 0.759 186 K HN 0.275 nan 8.250 nan 0.000 0.469 187 E N 0.755 121.130 120.200 0.292 0.000 2.274 187 E HA -0.014 4.336 4.350 -0.000 0.000 0.194 187 E C 0.037 176.644 176.600 0.013 0.000 0.996 187 E CA 0.458 56.953 56.400 0.159 0.000 0.840 187 E CB 0.076 29.817 29.700 0.068 0.000 0.772 187 E HN 0.226 nan 8.360 nan 0.000 0.491 188 L N 0.222 121.489 121.223 0.073 0.000 2.676 188 L HA 0.284 4.624 4.340 -0.000 0.000 0.262 188 L C -1.708 175.228 176.870 0.109 0.000 0.932 188 L CA -0.888 53.920 54.840 -0.053 0.000 0.932 188 L CB 1.151 43.222 42.059 0.021 0.000 1.355 188 L HN 0.062 nan 8.230 nan 0.000 0.421 189 Y N 2.051 122.438 120.300 0.145 0.000 2.814 189 Y HA 0.707 5.257 4.550 0.000 0.000 0.348 189 Y C -1.616 174.399 175.900 0.192 0.000 1.245 189 Y CA -1.173 57.014 58.100 0.145 0.000 1.086 189 Y CB 0.831 39.372 38.460 0.135 0.000 1.373 189 Y HN 0.731 nan 8.280 nan 0.000 0.451 190 H N 1.364 120.657 119.070 0.373 0.000 3.289 190 H HA 0.650 5.206 4.556 0.000 0.000 0.330 190 H C -0.887 174.541 175.328 0.167 0.000 1.187 190 H CA -0.176 56.016 56.048 0.241 0.000 1.601 190 H CB 1.262 31.075 29.762 0.085 0.000 1.997 190 H HN 1.323 nan 8.280 nan 0.000 0.489 191 A N 2.407 125.241 122.820 0.024 0.000 2.482 191 A HA 0.270 4.590 4.320 -0.000 0.000 0.249 191 A C 1.176 178.822 177.584 0.102 0.000 1.114 191 A CA 0.631 52.677 52.037 0.014 0.000 0.797 191 A CB -0.076 18.881 19.000 -0.071 0.000 1.067 191 A HN 0.947 nan 8.150 nan 0.000 0.514 192 C N -2.660 116.683 119.300 0.072 0.000 3.166 192 C HA 0.345 4.805 4.460 -0.000 0.000 0.354 192 C C 1.696 176.714 174.990 0.047 0.000 2.030 192 C CA 0.926 59.998 59.018 0.090 0.000 1.866 192 C CB -0.383 27.414 27.740 0.094 0.000 2.020 192 C HN 0.596 nan 8.230 nan 0.000 0.618 193 V N 1.912 121.846 119.914 0.033 0.000 3.635 193 V HA 0.527 4.647 4.120 -0.000 0.000 0.266 193 V C 0.889 176.986 176.094 0.004 0.000 1.316 193 V CA 0.978 63.291 62.300 0.023 0.000 1.060 193 V CB 0.360 32.202 31.823 0.032 0.000 0.820 193 V HN 0.668 nan 8.190 nan 0.000 0.447 194 A N 1.332 124.148 122.820 -0.007 0.000 2.337 194 A HA 0.740 5.060 4.320 -0.000 0.000 0.329 194 A C -1.692 175.862 177.584 -0.049 0.000 1.146 194 A CA -1.327 50.694 52.037 -0.027 0.000 0.800 194 A CB 1.088 20.068 19.000 -0.033 0.000 1.220 194 A HN 0.135 nan 8.150 nan 0.000 0.472 195 P HA 0.116 nan 4.420 nan 0.000 0.245 195 P C -0.109 177.130 177.300 -0.102 0.000 1.203 195 P CA 0.448 63.507 63.100 -0.068 0.000 0.792 195 P CB 0.263 31.934 31.700 -0.048 0.000 0.997 196 R N -1.181 119.254 120.500 -0.108 0.000 2.781 196 R HA 0.623 4.963 4.340 -0.000 0.000 0.269 196 R C -1.105 175.110 176.300 -0.141 0.000 1.025 196 R CA -1.076 54.941 56.100 -0.137 0.000 0.914 196 R CB 0.096 30.340 30.300 -0.093 0.000 1.236 196 R HN -0.198 nan 8.270 nan 0.000 0.465 197 L N 0.781 121.909 121.223 -0.159 0.000 2.365 197 L HA 0.524 4.864 4.340 -0.000 0.000 0.267 197 L C -1.527 175.302 176.870 -0.069 0.000 1.033 197 L CA -2.534 52.233 54.840 -0.122 0.000 0.802 197 L CB 1.789 43.760 42.059 -0.146 0.000 1.267 197 L HN 0.541 nan 8.230 nan 0.000 0.457 198 P HA -0.181 nan 4.420 nan 0.000 0.218 198 P C 0.380 177.668 177.300 -0.020 0.000 1.146 198 P CA 1.175 64.260 63.100 -0.026 0.000 0.813 198 P CB 0.037 31.728 31.700 -0.014 0.000 0.778 199 D N -2.925 117.463 120.400 -0.020 0.000 2.348 199 D HA 0.109 4.749 4.640 -0.000 0.000 0.211 199 D C 1.476 177.765 176.300 -0.018 0.000 0.998 199 D CA 0.896 54.890 54.000 -0.010 0.000 0.873 199 D CB -0.636 40.166 40.800 0.003 0.000 0.925 199 D HN 0.211 nan 8.370 nan 0.000 0.524 200 G N -0.790 107.989 108.800 -0.035 0.000 2.231 200 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.206 200 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.206 200 G C 0.373 175.238 174.900 -0.057 0.000 0.996 200 G CA -0.030 45.046 45.100 -0.040 0.000 0.645 200 G HN 0.339 nan 8.290 nan 0.000 0.498 201 T N 2.427 116.941 114.554 -0.066 0.000 2.736 201 T HA 0.412 4.762 4.350 -0.000 0.000 0.275 201 T C 0.777 175.377 174.700 -0.167 0.000 0.962 201 T CA 1.179 63.225 62.100 -0.090 0.000 1.214 201 T CB 1.068 69.896 68.868 -0.067 0.000 0.904 201 T HN 0.590 nan 8.240 nan 0.000 0.529 202 S N 3.727 119.350 115.700 -0.128 0.000 2.579 202 S HA 0.432 4.902 4.470 -0.000 0.000 0.275 202 S C 0.073 174.558 174.600 -0.191 0.000 1.345 202 S CA -0.535 57.583 58.200 -0.137 0.000 1.031 202 S CB 0.158 63.310 63.200 -0.080 0.000 0.892 202 S HN 0.567 nan 8.310 nan 0.000 0.529 203 M N 3.667 123.156 119.600 -0.186 0.000 2.456 203 M HA 0.454 4.934 4.480 -0.000 0.000 0.324 203 M C -0.059 176.222 176.300 -0.032 0.000 1.124 203 M CA -0.817 54.398 55.300 -0.141 0.000 0.959 203 M CB 1.968 34.416 32.600 -0.253 0.000 1.692 203 M HN 0.527 nan 8.290 nan 0.000 0.444 204 K N 1.456 121.883 120.400 0.045 0.000 2.211 204 K HA 0.318 4.638 4.320 -0.000 0.000 0.237 204 K C 0.256 176.822 176.600 -0.058 0.000 1.002 204 K CA -0.293 55.995 56.287 0.002 0.000 0.885 204 K CB 1.029 33.545 32.500 0.026 0.000 1.136 204 K HN 0.770 nan 8.250 nan 0.000 0.448 205 N N 0.953 119.615 118.700 -0.064 0.000 2.535 205 N HA -0.054 4.686 4.740 -0.000 0.000 0.203 205 N C -0.419 175.021 175.510 -0.116 0.000 1.301 205 N CA 0.413 53.395 53.050 -0.114 0.000 0.859 205 N CB 0.173 38.641 38.487 -0.030 0.000 1.055 205 N HN 0.204 nan 8.380 nan 0.000 0.457 206 R N -0.306 120.142 120.500 -0.087 0.000 2.774 206 R HA 0.308 4.648 4.340 -0.000 0.000 0.272 206 R C -0.892 175.490 176.300 0.136 0.000 1.000 206 R CA -0.965 55.170 56.100 0.059 0.000 0.906 206 R CB 1.084 31.438 30.300 0.089 0.000 1.227 206 R HN 0.207 nan 8.270 nan 0.000 0.468 207 L N 2.497 123.875 121.223 0.258 0.000 2.534 207 L HA 0.059 4.399 4.340 -0.000 0.000 0.271 207 L C -0.831 176.113 176.870 0.123 0.000 1.178 207 L CA 0.254 55.214 54.840 0.199 0.000 0.907 207 L CB 0.007 42.141 42.059 0.124 0.000 1.164 207 L HN 0.518 nan 8.230 nan 0.000 0.482 208 Y N 6.726 126.943 120.300 -0.138 0.000 2.429 208 Y HA 0.625 5.175 4.550 0.000 0.000 0.342 208 Y C -0.784 174.962 175.900 -0.256 0.000 1.004 208 Y CA -1.226 56.722 58.100 -0.252 0.000 1.075 208 Y CB 1.614 39.774 38.460 -0.499 0.000 1.214 208 Y HN 0.614 nan 8.280 nan 0.000 0.455 209 M N 5.936 124.787 119.600 -1.248 0.000 2.322 209 M HA 0.291 4.771 4.480 -0.000 0.000 0.286 209 M C -1.766 174.017 176.300 -0.862 0.000 1.111 209 M CA -0.540 54.222 55.300 -0.896 0.000 0.941 209 M CB 1.544 33.979 32.600 -0.276 0.000 1.671 209 M HN 0.786 nan 8.290 nan 0.000 0.470 210 N N 2.772 121.144 118.700 -0.546 0.000 3.083 210 N HA 0.213 4.953 4.740 -0.000 0.000 0.260 210 N C 0.856 176.332 175.510 -0.057 0.000 1.163 210 N CA 0.380 53.326 53.050 -0.173 0.000 1.060 210 N CB 0.780 39.276 38.487 0.014 0.000 1.345 210 N HN 0.978 nan 8.380 nan 0.000 0.515 211 G N 2.353 111.121 108.800 -0.054 0.000 2.513 211 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.219 211 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.219 211 G C 1.617 176.569 174.900 0.086 0.000 1.160 211 G CA 0.685 45.798 45.100 0.022 0.000 0.767 211 G HN 0.421 nan 8.290 nan 0.000 0.571 212 R N 0.567 121.099 120.500 0.054 0.000 2.091 212 R HA -0.015 4.325 4.340 -0.000 0.000 0.238 212 R C 2.555 178.917 176.300 0.104 0.000 1.136 212 R CA 1.387 57.518 56.100 0.051 0.000 0.959 212 R CB -0.415 29.895 30.300 0.017 0.000 0.856 212 R HN 0.347 nan 8.270 nan 0.000 0.437 213 E N -0.185 120.074 120.200 0.099 0.000 2.112 213 E HA -0.028 4.322 4.350 -0.000 0.000 0.190 213 E C 2.091 178.790 176.600 0.164 0.000 0.979 213 E CA 0.829 57.298 56.400 0.116 0.000 0.814 213 E CB -0.277 29.476 29.700 0.088 0.000 0.762 213 E HN 0.101 nan 8.360 nan 0.000 0.460 214 V N 1.447 121.455 119.914 0.157 0.000 2.469 214 V HA -0.231 3.889 4.120 -0.000 0.000 0.251 214 V C 2.124 178.315 176.094 0.161 0.000 1.064 214 V CA 1.556 63.981 62.300 0.208 0.000 1.066 214 V CB -0.606 31.330 31.823 0.189 0.000 0.667 214 V HN 0.115 nan 8.190 nan 0.000 0.461 215 F N 1.068 121.018 119.950 -0.000 0.000 2.113 215 F HA -0.118 4.409 4.527 -0.000 0.000 0.297 215 F C 2.447 178.188 175.800 -0.097 0.000 1.103 215 F CA 2.103 60.054 58.000 -0.081 0.000 1.248 215 F CB -0.327 38.636 39.000 -0.062 0.000 0.999 215 F HN -0.042 nan 8.300 nan 0.000 0.475 216 K N -0.693 119.901 120.400 0.324 0.000 2.063 216 K HA -0.250 4.070 4.320 -0.000 0.000 0.208 216 K C 2.244 178.886 176.600 0.071 0.000 1.048 216 K CA 1.847 58.254 56.287 0.200 0.000 0.928 216 K CB -0.610 31.981 32.500 0.152 0.000 0.713 216 K HN 0.329 nan 8.250 nan 0.000 0.442 217 F N 1.166 121.074 119.950 -0.070 0.000 2.031 217 F HA -0.159 4.368 4.527 0.000 0.000 0.295 217 F C 2.064 177.713 175.800 -0.251 0.000 1.133 217 F CA 1.557 59.485 58.000 -0.120 0.000 1.188 217 F CB -0.968 38.008 39.000 -0.039 0.000 0.974 217 F HN 0.061 nan 8.300 nan 0.000 0.473 218 A N 0.568 122.961 122.820 -0.711 0.000 1.881 218 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 218 A C 2.355 179.471 177.584 -0.781 0.000 1.215 218 A CA 3.018 54.324 52.037 -1.219 0.000 0.648 218 A CB -1.613 16.248 19.000 -1.899 0.000 0.832 218 A HN 0.359 nan 8.150 nan 0.000 0.455 219 V N -0.213 119.340 119.914 -0.601 0.000 2.250 219 V HA -0.358 3.762 4.120 -0.000 0.000 0.250 219 V C 2.696 178.615 176.094 -0.292 0.000 1.060 219 V CA 2.635 64.701 62.300 -0.391 0.000 1.030 219 V CB -0.888 30.780 31.823 -0.258 0.000 0.643 219 V HN 0.567 nan 8.190 nan 0.000 0.445 220 R N -0.950 119.386 120.500 -0.273 0.000 2.073 220 R HA -0.064 4.276 4.340 -0.000 0.000 0.229 220 R C 2.292 178.408 176.300 -0.308 0.000 1.120 220 R CA 1.198 57.161 56.100 -0.229 0.000 0.967 220 R CB -0.584 29.616 30.300 -0.167 0.000 0.862 220 R HN 0.392 nan 8.270 nan 0.000 0.436 221 V N 1.245 120.860 119.914 -0.498 0.000 2.244 221 V HA -0.274 3.846 4.120 -0.000 0.000 0.244 221 V C 2.256 178.156 176.094 -0.322 0.000 1.042 221 V CA 1.763 63.713 62.300 -0.582 0.000 1.006 221 V CB -0.233 30.959 31.823 -1.052 0.000 0.641 221 V HN 0.323 nan 8.190 nan 0.000 0.446 222 M N -0.245 119.191 119.600 -0.273 0.000 2.116 222 M HA -0.274 4.206 4.480 -0.000 0.000 0.255 222 M C 2.165 178.437 176.300 -0.047 0.000 1.075 222 M CA 2.369 57.623 55.300 -0.076 0.000 1.087 222 M CB -0.669 31.886 32.600 -0.074 0.000 1.340 222 M HN 0.465 nan 8.290 nan 0.000 0.402 223 N N -0.665 117.971 118.700 -0.106 0.000 2.080 223 N HA -0.117 4.623 4.740 -0.000 0.000 0.189 223 N C 1.448 176.933 175.510 -0.042 0.000 1.036 223 N CA 1.968 54.977 53.050 -0.068 0.000 0.846 223 N CB -0.066 38.363 38.487 -0.097 0.000 1.015 223 N HN 0.297 nan 8.380 nan 0.000 0.423 224 T N 1.364 115.871 114.554 -0.080 0.000 2.622 224 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 224 T C 1.985 176.685 174.700 -0.000 0.000 1.047 224 T CA 1.646 63.713 62.100 -0.054 0.000 1.159 224 T CB -0.597 68.209 68.868 -0.103 0.000 0.863 224 T HN 0.403 nan 8.240 nan 0.000 0.422 225 A N 1.511 124.336 122.820 0.009 0.000 1.873 225 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 225 A C 2.571 180.218 177.584 0.104 0.000 1.193 225 A CA 2.532 54.635 52.037 0.109 0.000 0.629 225 A CB -1.539 17.576 19.000 0.192 0.000 0.826 225 A HN 0.517 nan 8.150 nan 0.000 0.447 226 T N 0.499 115.112 114.554 0.098 0.000 2.635 226 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 226 T C 1.835 176.592 174.700 0.095 0.000 1.040 226 T CA 1.683 63.856 62.100 0.121 0.000 1.156 226 T CB -0.473 68.503 68.868 0.180 0.000 0.863 226 T HN 0.369 nan 8.240 nan 0.000 0.430 227 L N 0.435 121.704 121.223 0.075 0.000 2.056 227 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 227 L C 2.846 179.740 176.870 0.039 0.000 1.078 227 L CA 1.370 56.244 54.840 0.056 0.000 0.749 227 L CB -0.495 41.584 42.059 0.034 0.000 0.901 227 L HN 0.345 nan 8.230 nan 0.000 0.433 228 E N 0.224 120.450 120.200 0.044 0.000 2.058 228 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 228 E C 2.210 178.833 176.600 0.037 0.000 0.997 228 E CA 1.310 57.738 56.400 0.046 0.000 0.801 228 E CB 0.007 29.750 29.700 0.071 0.000 0.746 228 E HN 0.473 nan 8.360 nan 0.000 0.450 229 A N 0.988 123.833 122.820 0.042 0.000 1.858 229 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 229 A C 2.163 179.731 177.584 -0.027 0.000 1.190 229 A CA 1.466 53.509 52.037 0.011 0.000 0.617 229 A CB -0.714 18.295 19.000 0.016 0.000 0.827 229 A HN 0.298 nan 8.150 nan 0.000 0.443 230 I N -0.333 120.224 120.570 -0.021 0.000 2.208 230 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 230 I C 2.577 178.670 176.117 -0.042 0.000 1.097 230 I CA 1.898 63.170 61.300 -0.047 0.000 1.363 230 I CB -0.333 37.659 38.000 -0.014 0.000 1.051 230 I HN 0.479 nan 8.210 nan 0.000 0.413 231 E N 1.784 121.976 120.200 -0.014 0.000 2.031 231 E HA -0.266 4.084 4.350 -0.000 0.000 0.193 231 E C 2.094 178.682 176.600 -0.020 0.000 0.994 231 E CA 1.694 58.086 56.400 -0.013 0.000 0.800 231 E CB -0.267 29.435 29.700 0.003 0.000 0.752 231 E HN 0.240 nan 8.360 nan 0.000 0.447 232 K N -0.555 119.837 120.400 -0.014 0.000 2.209 232 K HA -0.054 4.266 4.320 -0.000 0.000 0.204 232 K C 1.811 178.388 176.600 -0.039 0.000 1.048 232 K CA 1.024 57.302 56.287 -0.014 0.000 0.940 232 K CB -0.229 32.271 32.500 0.001 0.000 0.729 232 K HN 0.231 nan 8.250 nan 0.000 0.451 233 A N 0.141 122.922 122.820 -0.065 0.000 2.168 233 A HA 0.097 4.417 4.320 -0.000 0.000 0.215 233 A C 1.209 178.731 177.584 -0.104 0.000 1.152 233 A CA 1.044 53.021 52.037 -0.099 0.000 0.716 233 A CB -0.321 18.597 19.000 -0.137 0.000 0.794 233 A HN 0.473 nan 8.150 nan 0.000 0.465 234 G N -1.520 107.232 108.800 -0.080 0.000 2.171 234 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.238 234 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.238 234 G C -0.096 174.744 174.900 -0.099 0.000 1.039 234 G CA 0.473 45.528 45.100 -0.076 0.000 0.759 234 G HN 0.515 nan 8.290 nan 0.000 0.501 235 L N -1.358 119.803 121.223 -0.103 0.000 2.205 235 L HA 0.959 5.299 4.340 -0.000 0.000 0.242 235 L C 0.545 177.382 176.870 -0.054 0.000 1.115 235 L CA -0.581 54.194 54.840 -0.108 0.000 0.987 235 L CB 1.943 43.885 42.059 -0.194 0.000 1.568 235 L HN 0.471 nan 8.230 nan 0.000 0.450 236 T N -4.709 109.827 114.554 -0.031 0.000 2.864 236 T HA 0.428 4.778 4.350 -0.000 0.000 0.299 236 T C -2.577 172.150 174.700 0.045 0.000 1.166 236 T CA -1.745 60.360 62.100 0.009 0.000 1.007 236 T CB 2.042 70.918 68.868 0.013 0.000 1.219 236 T HN 0.198 nan 8.240 nan 0.000 0.506 237 P HA -0.128 nan 4.420 nan 0.000 0.217 237 P C 0.989 178.399 177.300 0.184 0.000 1.151 237 P CA 1.276 64.499 63.100 0.206 0.000 0.849 237 P CB 0.018 31.817 31.700 0.166 0.000 0.787 238 E N -1.027 119.234 120.200 0.103 0.000 2.401 238 E HA -0.131 4.219 4.350 -0.000 0.000 0.199 238 E C 1.364 178.019 176.600 0.092 0.000 1.023 238 E CA 0.860 57.311 56.400 0.086 0.000 0.859 238 E CB -0.884 28.846 29.700 0.051 0.000 0.780 238 E HN 0.369 nan 8.360 nan 0.000 0.523 239 D N -0.328 120.124 120.400 0.087 0.000 2.348 239 D HA -0.013 4.627 4.640 -0.000 0.000 0.211 239 D C 0.061 176.456 176.300 0.158 0.000 0.998 239 D CA 0.180 54.249 54.000 0.115 0.000 0.873 239 D CB 0.424 41.249 40.800 0.041 0.000 0.925 239 D HN 0.121 nan 8.370 nan 0.000 0.524 240 I N 1.968 122.598 120.570 0.101 0.000 2.337 240 I HA 0.077 4.247 4.170 -0.000 0.000 0.291 240 I C 1.650 177.823 176.117 0.094 0.000 1.046 240 I CA -0.058 61.256 61.300 0.023 0.000 1.324 240 I CB 1.347 39.170 38.000 -0.295 0.000 1.409 240 I HN -0.198 nan 8.210 nan 0.000 0.494 241 R N 5.866 126.396 120.500 0.049 0.000 2.075 241 R HA 0.053 4.393 4.340 -0.000 0.000 0.232 241 R C -0.191 176.154 176.300 0.075 0.000 1.126 241 R CA 1.455 57.582 56.100 0.044 0.000 0.963 241 R CB 0.015 30.307 30.300 -0.013 0.000 0.858 241 R HN 0.557 nan 8.270 nan 0.000 0.435 242 L N -0.340 120.910 121.223 0.045 0.000 2.513 242 L HA 0.421 4.761 4.340 -0.000 0.000 0.261 242 L C -1.742 175.174 176.870 0.076 0.000 0.945 242 L CA -0.650 54.258 54.840 0.114 0.000 0.848 242 L CB 1.574 43.652 42.059 0.031 0.000 1.334 242 L HN -0.082 nan 8.230 nan 0.000 0.407 243 F N 4.423 124.386 119.950 0.021 0.000 2.410 243 F HA 0.641 5.168 4.527 -0.000 0.000 0.349 243 F C 0.039 175.872 175.800 0.055 0.000 1.117 243 F CA -0.651 57.371 58.000 0.036 0.000 1.104 243 F CB 1.822 40.828 39.000 0.010 0.000 1.122 243 F HN 0.122 nan 8.300 nan 0.000 0.483 244 V N 5.694 125.729 119.914 0.201 0.000 2.325 244 V HA 0.390 4.510 4.120 -0.000 0.000 0.280 244 V C -2.320 173.900 176.094 0.209 0.000 1.016 244 V CA -1.522 60.886 62.300 0.181 0.000 0.818 244 V CB 1.092 33.002 31.823 0.145 0.000 1.019 244 V HN 0.521 nan 8.190 nan 0.000 0.434 245 P HA 0.286 nan 4.420 nan 0.000 0.285 245 P C -0.506 176.943 177.300 0.248 0.000 1.285 245 P CA -0.640 62.602 63.100 0.236 0.000 0.854 245 P CB 1.195 33.024 31.700 0.215 0.000 1.180 246 H N 1.492 120.641 119.070 0.131 0.000 3.001 246 H HA 0.008 4.564 4.556 -0.000 0.000 0.334 246 H C -0.026 175.347 175.328 0.075 0.000 1.034 246 H CA -0.093 55.976 56.048 0.034 0.000 1.420 246 H CB 0.589 30.242 29.762 -0.182 0.000 1.405 246 H HN 0.215 nan 8.280 nan 0.000 0.593 247 Q N 4.694 124.497 119.800 0.004 0.000 2.835 247 Q HA 0.171 4.511 4.340 -0.000 0.000 0.235 247 Q C 0.232 176.059 176.000 -0.288 0.000 1.313 247 Q CA 0.087 55.846 55.803 -0.073 0.000 1.053 247 Q CB 1.144 29.912 28.738 0.051 0.000 1.443 247 Q HN 0.702 nan 8.270 nan 0.000 0.576 248 A N 1.839 124.403 122.820 -0.425 0.000 1.963 248 A HA 0.101 4.421 4.320 -0.000 0.000 0.207 248 A C 0.758 178.284 177.584 -0.096 0.000 1.243 248 A CA 0.394 52.237 52.037 -0.324 0.000 0.728 248 A CB 0.592 19.410 19.000 -0.303 0.000 0.895 248 A HN 0.503 nan 8.150 nan 0.000 0.467 249 N N -0.534 118.145 118.700 -0.034 0.000 2.406 249 N HA 0.167 4.907 4.740 -0.000 0.000 0.283 249 N C -0.175 175.334 175.510 -0.001 0.000 1.074 249 N CA -0.438 52.594 53.050 -0.030 0.000 0.916 249 N CB 1.694 40.163 38.487 -0.030 0.000 1.639 249 N HN -0.008 nan 8.380 nan 0.000 0.485 250 L N 4.161 125.390 121.223 0.011 0.000 2.046 250 L HA 0.017 4.357 4.340 -0.000 0.000 0.208 250 L C 2.251 179.189 176.870 0.113 0.000 1.077 250 L CA 1.691 56.573 54.840 0.070 0.000 0.747 250 L CB -0.237 41.832 42.059 0.016 0.000 0.896 250 L HN 0.550 nan 8.230 nan 0.000 0.432 251 R N -0.069 120.480 120.500 0.081 0.000 2.091 251 R HA -0.107 4.233 4.340 -0.000 0.000 0.238 251 R C 2.272 178.594 176.300 0.036 0.000 1.136 251 R CA 1.928 58.106 56.100 0.130 0.000 0.959 251 R CB -1.137 29.308 30.300 0.241 0.000 0.856 251 R HN 0.455 nan 8.270 nan 0.000 0.437 252 I N 0.542 121.024 120.570 -0.147 0.000 2.226 252 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 252 I C 2.305 178.310 176.117 -0.188 0.000 1.100 252 I CA 1.279 62.340 61.300 -0.399 0.000 1.374 252 I CB -0.342 37.358 38.000 -0.500 0.000 1.057 252 I HN 0.022 nan 8.210 nan 0.000 0.413 253 I N 0.506 121.053 120.570 -0.038 0.000 2.252 253 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 253 I C 2.327 178.406 176.117 -0.063 0.000 1.102 253 I CA 1.346 62.654 61.300 0.013 0.000 1.385 253 I CB -0.465 37.625 38.000 0.151 0.000 1.064 253 I HN 0.244 nan 8.210 nan 0.000 0.414 254 D N 1.348 121.784 120.400 0.060 0.000 2.088 254 D HA -0.202 4.438 4.640 -0.000 0.000 0.191 254 D C 2.223 178.460 176.300 -0.105 0.000 0.992 254 D CA 1.959 55.972 54.000 0.021 0.000 0.831 254 D CB -0.116 40.844 40.800 0.266 0.000 0.973 254 D HN 0.249 nan 8.370 nan 0.000 0.447 255 A N 0.426 123.222 122.820 -0.041 0.000 1.948 255 A HA -0.108 4.212 4.320 -0.000 0.000 0.220 255 A C 2.325 179.836 177.584 -0.123 0.000 1.177 255 A CA 2.822 54.828 52.037 -0.052 0.000 0.636 255 A CB -0.927 18.071 19.000 -0.002 0.000 0.815 255 A HN 0.360 nan 8.150 nan 0.000 0.449 256 A N -0.898 121.823 122.820 -0.165 0.000 2.016 256 A HA 0.007 4.327 4.320 -0.000 0.000 0.217 256 A C 2.186 179.639 177.584 -0.218 0.000 1.162 256 A CA 1.290 53.223 52.037 -0.174 0.000 0.662 256 A CB -0.381 18.527 19.000 -0.154 0.000 0.812 256 A HN 0.577 nan 8.150 nan 0.000 0.450 257 R N 0.233 120.553 120.500 -0.299 0.000 2.057 257 R HA -0.132 4.208 4.340 -0.000 0.000 0.229 257 R C 1.907 177.995 176.300 -0.352 0.000 1.136 257 R CA 1.671 57.517 56.100 -0.423 0.000 0.952 257 R CB -0.335 29.569 30.300 -0.660 0.000 0.848 257 R HN 0.633 nan 8.270 nan 0.000 0.430 258 E N 0.406 120.432 120.200 -0.291 0.000 2.033 258 E HA -0.233 4.117 4.350 -0.000 0.000 0.199 258 E C 2.056 178.557 176.600 -0.165 0.000 1.011 258 E CA 1.385 57.663 56.400 -0.203 0.000 0.815 258 E CB -0.232 29.387 29.700 -0.135 0.000 0.755 258 E HN 0.301 nan 8.360 nan 0.000 0.451 259 R N 0.194 120.607 120.500 -0.145 0.000 2.417 259 R HA -0.105 4.235 4.340 -0.000 0.000 0.220 259 R C 1.406 177.630 176.300 -0.126 0.000 1.128 259 R CA 0.644 56.675 56.100 -0.116 0.000 1.048 259 R CB -0.076 30.162 30.300 -0.104 0.000 0.835 259 R HN 0.254 nan 8.270 nan 0.000 0.483 260 L N -1.305 119.812 121.223 -0.177 0.000 2.966 260 L HA 0.247 4.587 4.340 -0.000 0.000 0.262 260 L C 0.621 177.374 176.870 -0.195 0.000 1.165 260 L CA -0.109 54.619 54.840 -0.186 0.000 0.978 260 L CB 1.086 42.983 42.059 -0.271 0.000 1.337 260 L HN 0.206 nan 8.230 nan 0.000 0.563 261 G N 1.955 110.646 108.800 -0.183 0.000 2.351 261 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.297 261 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.297 261 G C -0.469 174.311 174.900 -0.200 0.000 1.054 261 G CA 0.121 45.127 45.100 -0.157 0.000 1.123 261 G HN 0.219 nan 8.290 nan 0.000 0.512 262 L N 1.122 122.176 121.223 -0.281 0.000 2.381 262 L HA 0.628 4.968 4.340 -0.000 0.000 0.268 262 L C -1.973 174.707 176.870 -0.316 0.000 0.997 262 L CA -2.369 52.274 54.840 -0.328 0.000 0.818 262 L CB 2.958 44.700 42.059 -0.527 0.000 1.310 262 L HN 0.072 nan 8.230 nan 0.000 0.416 263 P HA 0.101 nan 4.420 nan 0.000 0.288 263 P C 0.014 177.245 177.300 -0.114 0.000 1.267 263 P CA -0.489 62.533 63.100 -0.130 0.000 0.815 263 P CB 0.903 32.582 31.700 -0.035 0.000 0.989 264 W N 1.506 122.781 121.300 -0.042 0.000 2.389 264 W HA -0.182 4.478 4.660 -0.000 0.000 0.267 264 W C 2.075 178.584 176.519 -0.017 0.000 1.219 264 W CA 1.196 58.521 57.345 -0.033 0.000 1.189 264 W CB -0.422 29.020 29.460 -0.028 0.000 1.129 264 W HN 0.518 nan 8.180 nan 0.000 0.581 265 E N 0.198 120.509 120.200 0.186 0.000 2.274 265 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 265 E C 1.485 178.144 176.600 0.098 0.000 0.996 265 E CA 0.813 57.286 56.400 0.121 0.000 0.840 265 E CB -0.407 29.341 29.700 0.080 0.000 0.772 265 E HN 0.295 nan 8.360 nan 0.000 0.491 266 R N 0.823 121.371 120.500 0.079 0.000 2.515 266 R HA 0.286 4.626 4.340 -0.000 0.000 0.294 266 R C -0.957 175.434 176.300 0.151 0.000 1.021 266 R CA -0.165 56.003 56.100 0.114 0.000 1.081 266 R CB 1.229 31.593 30.300 0.106 0.000 1.263 266 R HN -0.041 nan 8.270 nan 0.000 0.557 267 V N 0.674 120.664 119.914 0.128 0.000 2.686 267 V HA 0.488 4.608 4.120 -0.000 0.000 0.306 267 V C -0.448 175.767 176.094 0.201 0.000 1.065 267 V CA -1.195 61.195 62.300 0.150 0.000 0.894 267 V CB 1.846 33.686 31.823 0.028 0.000 1.004 267 V HN 0.198 nan 8.190 nan 0.000 0.424 268 A N 4.707 127.633 122.820 0.177 0.000 2.328 268 A HA 0.831 5.151 4.320 -0.000 0.000 0.284 268 A C -0.587 177.091 177.584 0.157 0.000 1.160 268 A CA -0.287 51.834 52.037 0.141 0.000 0.818 268 A CB 0.771 19.834 19.000 0.104 0.000 1.087 268 A HN 0.816 nan 8.150 nan 0.000 0.504 269 V N 2.649 122.633 119.914 0.117 0.000 2.841 269 V HA 0.563 4.683 4.120 -0.000 0.000 0.310 269 V C 0.287 176.389 176.094 0.013 0.000 1.090 269 V CA -0.142 62.209 62.300 0.084 0.000 0.930 269 V CB 1.895 33.754 31.823 0.060 0.000 1.014 269 V HN 1.144 nan 8.190 nan 0.000 0.425 270 N N 1.313 120.011 118.700 -0.003 0.000 1.856 270 N HA -0.061 4.679 4.740 -0.000 0.000 0.223 270 N C 0.928 176.390 175.510 -0.079 0.000 1.438 270 N CA 0.266 53.267 53.050 -0.081 0.000 0.693 270 N CB 0.985 39.458 38.487 -0.023 0.000 1.051 270 N HN 0.385 nan 8.380 nan 0.000 0.563 271 V N 2.774 122.680 119.914 -0.014 0.000 2.688 271 V HA -0.243 3.877 4.120 -0.000 0.000 0.256 271 V C 1.950 178.016 176.094 -0.047 0.000 1.084 271 V CA 2.726 65.024 62.300 -0.003 0.000 1.103 271 V CB -0.574 31.243 31.823 -0.011 0.000 0.688 271 V HN 0.463 nan 8.190 nan 0.000 0.480 272 D N -0.430 119.913 120.400 -0.094 0.000 2.183 272 D HA -0.218 4.422 4.640 -0.000 0.000 0.203 272 D C 2.065 178.286 176.300 -0.132 0.000 0.969 272 D CA 1.219 55.153 54.000 -0.110 0.000 0.842 272 D CB -0.312 40.409 40.800 -0.132 0.000 0.957 272 D HN 0.490 nan 8.370 nan 0.000 0.484 273 R N -1.430 118.927 120.500 -0.238 0.000 2.254 273 R HA 0.120 4.460 4.340 -0.000 0.000 0.193 273 R C 0.795 176.942 176.300 -0.255 0.000 0.929 273 R CA 0.219 56.111 56.100 -0.346 0.000 1.038 273 R CB 0.380 30.307 30.300 -0.621 0.000 1.009 273 R HN 0.202 nan 8.270 nan 0.000 0.512 274 Y N -0.870 119.430 120.300 -0.000 0.000 2.471 274 Y HA 0.369 4.919 4.550 -0.000 0.000 0.249 274 Y C 1.129 177.050 175.900 0.035 0.000 1.116 274 Y CA -0.073 58.034 58.100 0.012 0.000 1.240 274 Y CB 0.625 39.085 38.460 -0.001 0.000 1.251 274 Y HN 0.145 nan 8.280 nan 0.000 0.527 275 G N 1.463 110.352 108.800 0.148 0.000 2.645 275 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.239 275 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.239 275 G C -0.394 174.572 174.900 0.110 0.000 1.331 275 G CA -0.270 44.887 45.100 0.094 0.000 0.890 275 G HN 0.286 nan 8.290 nan 0.000 0.572 276 N N 1.341 120.110 118.700 0.115 0.000 2.439 276 N HA 0.355 5.095 4.740 -0.000 0.000 0.243 276 N C 1.463 177.141 175.510 0.281 0.000 1.088 276 N CA 0.698 53.860 53.050 0.186 0.000 0.940 276 N CB 0.512 39.145 38.487 0.244 0.000 1.180 276 N HN 0.966 nan 8.380 nan 0.000 0.505 277 T N 0.224 114.894 114.554 0.194 0.000 3.235 277 T HA 0.107 4.457 4.350 -0.000 0.000 0.251 277 T C 1.002 175.756 174.700 0.091 0.000 1.060 277 T CA 0.117 62.289 62.100 0.121 0.000 0.949 277 T CB -0.192 68.699 68.868 0.038 0.000 1.020 277 T HN 0.452 nan 8.240 nan 0.000 0.564 278 S N 2.136 117.947 115.700 0.186 0.000 4.054 278 S HA -0.357 4.113 4.470 -0.000 0.000 0.618 278 S C 1.805 176.372 174.600 -0.055 0.000 2.026 278 S CA 3.182 61.424 58.200 0.070 0.000 4.205 278 S CB -1.817 61.358 63.200 -0.041 0.000 0.233 278 S HN 1.200 nan 8.310 nan 0.000 0.612 279 T N 0.481 114.987 114.554 -0.080 0.000 2.849 279 T HA 0.144 4.494 4.350 -0.000 0.000 0.270 279 T C 1.761 176.383 174.700 -0.130 0.000 1.066 279 T CA 2.229 64.299 62.100 -0.051 0.000 1.130 279 T CB -0.910 67.968 68.868 0.017 0.000 0.864 279 T HN 1.369 nan 8.240 nan 0.000 0.481 280 A N 0.755 123.493 122.820 -0.137 0.000 2.169 280 A HA 0.252 4.572 4.320 -0.000 0.000 0.212 280 A C 2.542 180.003 177.584 -0.206 0.000 1.153 280 A CA 1.106 53.008 52.037 -0.225 0.000 0.756 280 A CB -0.880 18.034 19.000 -0.143 0.000 0.813 280 A HN 0.488 nan 8.150 nan 0.000 0.471 281 S N 0.270 115.924 115.700 -0.076 0.000 2.369 281 S HA -0.205 4.265 4.470 -0.000 0.000 0.225 281 S C 1.860 176.450 174.600 -0.017 0.000 1.043 281 S CA 1.933 60.151 58.200 0.031 0.000 1.074 281 S CB -0.428 62.914 63.200 0.236 0.000 0.962 281 S HN 0.553 nan 8.310 nan 0.000 0.433 282 I N 2.566 123.104 120.570 -0.053 0.000 2.252 282 I HA -0.095 4.075 4.170 -0.000 0.000 0.245 282 I C -0.797 175.189 176.117 -0.219 0.000 1.102 282 I CA 1.017 62.298 61.300 -0.032 0.000 1.385 282 I CB -1.233 36.859 38.000 0.155 0.000 1.064 282 I HN 0.359 nan 8.210 nan 0.000 0.414 283 P HA -0.141 nan 4.420 nan 0.000 0.219 283 P C 2.014 179.188 177.300 -0.211 0.000 1.150 283 P CA 1.422 64.173 63.100 -0.582 0.000 0.814 283 P CB 0.012 31.101 31.700 -1.018 0.000 0.787 284 L N -0.468 120.646 121.223 -0.181 0.000 2.046 284 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 284 L C 2.739 179.625 176.870 0.026 0.000 1.077 284 L CA 1.725 56.520 54.840 -0.075 0.000 0.747 284 L CB -1.047 40.955 42.059 -0.095 0.000 0.896 284 L HN -0.039 nan 8.230 nan 0.000 0.432 285 A N -0.131 122.709 122.820 0.033 0.000 1.872 285 A HA -0.131 4.189 4.320 -0.000 0.000 0.214 285 A C 2.209 179.811 177.584 0.029 0.000 1.187 285 A CA 1.146 53.219 52.037 0.061 0.000 0.614 285 A CB -0.655 18.391 19.000 0.077 0.000 0.826 285 A HN 0.333 nan 8.150 nan 0.000 0.442 286 L N -0.311 120.924 121.223 0.021 0.000 2.079 286 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 286 L C 2.642 179.502 176.870 -0.016 0.000 1.081 286 L CA 1.997 56.831 54.840 -0.009 0.000 0.752 286 L CB -0.437 41.692 42.059 0.116 0.000 0.896 286 L HN 0.492 nan 8.230 nan 0.000 0.433 287 K N 0.490 120.917 120.400 0.044 0.000 2.032 287 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 287 K C 1.910 178.533 176.600 0.038 0.000 1.048 287 K CA 1.770 58.097 56.287 0.068 0.000 0.927 287 K CB -0.035 32.508 32.500 0.071 0.000 0.712 287 K HN 0.387 nan 8.250 nan 0.000 0.441 288 E N 0.055 120.277 120.200 0.037 0.000 2.077 288 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 288 E C 2.048 178.642 176.600 -0.010 0.000 0.989 288 E CA 1.055 57.473 56.400 0.029 0.000 0.800 288 E CB -0.155 29.574 29.700 0.048 0.000 0.746 288 E HN 0.446 nan 8.360 nan 0.000 0.452 289 A N 1.262 124.058 122.820 -0.041 0.000 1.902 289 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 289 A C 2.548 180.051 177.584 -0.134 0.000 1.181 289 A CA 1.107 53.091 52.037 -0.089 0.000 0.623 289 A CB -0.656 18.267 19.000 -0.129 0.000 0.818 289 A HN 0.105 nan 8.150 nan 0.000 0.443 290 V N 0.669 120.491 119.914 -0.153 0.000 2.295 290 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 290 V C 2.091 178.161 176.094 -0.040 0.000 1.049 290 V CA 2.356 64.575 62.300 -0.135 0.000 1.024 290 V CB -0.766 31.044 31.823 -0.021 0.000 0.648 290 V HN 0.502 nan 8.190 nan 0.000 0.447 291 D N 0.256 120.651 120.400 -0.008 0.000 2.218 291 D HA -0.068 4.572 4.640 -0.000 0.000 0.204 291 D C 1.969 178.265 176.300 -0.005 0.000 0.976 291 D CA 1.432 55.436 54.000 0.006 0.000 0.853 291 D CB -0.139 40.672 40.800 0.019 0.000 0.939 291 D HN 0.478 nan 8.370 nan 0.000 0.481 292 A N -0.483 122.326 122.820 -0.018 0.000 2.178 292 A HA 0.414 4.734 4.320 -0.000 0.000 0.211 292 A C 1.829 179.400 177.584 -0.023 0.000 1.157 292 A CA 1.078 53.105 52.037 -0.017 0.000 0.780 292 A CB -0.019 18.970 19.000 -0.018 0.000 0.828 292 A HN 0.230 nan 8.150 nan 0.000 0.476 293 G N -0.469 108.309 108.800 -0.037 0.000 2.141 293 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.242 293 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.242 293 G C 0.915 175.781 174.900 -0.055 0.000 0.982 293 G CA 0.532 45.609 45.100 -0.039 0.000 0.662 293 G HN 0.564 nan 8.290 nan 0.000 0.527 294 R N -0.662 119.796 120.500 -0.070 0.000 2.236 294 R HA 0.319 4.659 4.340 -0.000 0.000 0.208 294 R C 1.019 177.245 176.300 -0.123 0.000 1.036 294 R CA 0.741 56.800 56.100 -0.069 0.000 1.001 294 R CB 0.318 30.587 30.300 -0.050 0.000 0.896 294 R HN 0.486 nan 8.270 nan 0.000 0.464 295 I N 1.172 121.616 120.570 -0.210 0.000 2.465 295 I HA 0.329 4.499 4.170 -0.000 0.000 0.291 295 I C -0.416 175.519 176.117 -0.304 0.000 1.014 295 I CA -0.733 60.344 61.300 -0.372 0.000 1.093 295 I CB 1.797 39.346 38.000 -0.752 0.000 1.267 295 I HN -0.021 nan 8.210 nan 0.000 0.431 296 R N 3.587 123.985 120.500 -0.171 0.000 2.739 296 R HA 0.300 4.640 4.340 -0.000 0.000 0.271 296 R C -1.042 175.384 176.300 0.209 0.000 1.010 296 R CA -1.068 55.046 56.100 0.023 0.000 0.897 296 R CB 2.015 32.328 30.300 0.022 0.000 1.236 296 R HN 0.532 nan 8.270 nan 0.000 0.466 297 E N 0.353 120.727 120.200 0.290 0.000 2.652 297 E HA 0.022 4.372 4.350 -0.000 0.000 0.255 297 E C 0.649 177.408 176.600 0.264 0.000 0.952 297 E CA 1.775 58.350 56.400 0.291 0.000 0.947 297 E CB 0.139 29.916 29.700 0.129 0.000 0.912 297 E HN 0.744 nan 8.360 nan 0.000 0.489 298 G N 3.969 112.981 108.800 0.355 0.000 2.232 298 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.226 298 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.226 298 G C -0.184 174.661 174.900 -0.092 0.000 0.996 298 G CA 0.051 45.251 45.100 0.167 0.000 0.626 298 G HN 0.648 nan 8.290 nan 0.000 0.509 299 D N 1.156 121.545 120.400 -0.019 0.000 2.362 299 D HA 0.446 5.086 4.640 -0.000 0.000 0.242 299 D C 0.026 176.232 176.300 -0.156 0.000 1.132 299 D CA 0.117 54.030 54.000 -0.146 0.000 0.907 299 D CB 0.323 41.090 40.800 -0.054 0.000 1.195 299 D HN 0.334 nan 8.370 nan 0.000 0.429 300 H N 0.207 119.284 119.070 0.011 0.000 2.556 300 H HA 0.356 4.912 4.556 0.000 0.000 0.310 300 H C -0.385 174.905 175.328 -0.064 0.000 1.057 300 H CA -0.451 55.580 56.048 -0.028 0.000 1.264 300 H CB 0.511 30.236 29.762 -0.062 0.000 1.404 300 H HN -0.058 nan 8.280 nan 0.000 0.462 301 V N 5.008 124.968 119.914 0.077 0.000 2.581 301 V HA 0.283 4.403 4.120 -0.000 0.000 0.303 301 V C 0.197 176.253 176.094 -0.064 0.000 1.041 301 V CA -0.914 61.381 62.300 -0.007 0.000 0.907 301 V CB 2.450 34.316 31.823 0.071 0.000 0.994 301 V HN 0.515 nan 8.190 nan 0.000 0.442 302 L N 5.428 126.536 121.223 -0.193 0.000 2.322 302 L HA 0.699 5.039 4.340 -0.000 0.000 0.281 302 L C -1.128 175.732 176.870 -0.015 0.000 1.014 302 L CA -0.252 54.475 54.840 -0.189 0.000 0.815 302 L CB 1.275 43.040 42.059 -0.490 0.000 1.247 302 L HN 0.560 nan 8.230 nan 0.000 0.421 303 L N 6.002 127.277 121.223 0.085 0.000 2.346 303 L HA 0.808 5.148 4.340 -0.000 0.000 0.274 303 L C -0.864 176.122 176.870 0.194 0.000 1.007 303 L CA -0.954 53.999 54.840 0.189 0.000 0.818 303 L CB 1.974 44.199 42.059 0.278 0.000 1.284 303 L HN 0.475 nan 8.230 nan 0.000 0.424 304 V N 1.508 121.560 119.914 0.230 0.000 2.969 304 V HA 0.756 4.876 4.120 -0.000 0.000 0.304 304 V C -1.254 175.004 176.094 0.272 0.000 1.192 304 V CA 0.031 62.478 62.300 0.245 0.000 0.962 304 V CB 2.522 34.483 31.823 0.229 0.000 1.045 304 V HN 0.868 nan 8.190 nan 0.000 0.428 305 S N 4.867 120.736 115.700 0.282 0.000 2.570 305 S HA 0.926 5.396 4.470 -0.000 0.000 0.270 305 S C -1.457 173.326 174.600 0.305 0.000 1.149 305 S CA -0.327 58.001 58.200 0.213 0.000 0.837 305 S CB 1.730 64.950 63.200 0.033 0.000 1.124 305 S HN 1.558 nan 8.310 nan 0.000 0.465 306 F N 0.203 120.306 119.950 0.254 0.000 2.629 306 F HA 1.022 5.549 4.527 -0.000 0.000 0.316 306 F C 0.184 176.204 175.800 0.367 0.000 1.081 306 F CA -0.144 58.069 58.000 0.355 0.000 0.954 306 F CB 1.166 40.279 39.000 0.189 0.000 1.337 306 F HN 0.959 nan 8.300 nan 0.000 0.474 307 G N -0.197 108.952 108.800 0.583 0.000 2.335 307 G HA2 0.579 4.539 3.960 -0.000 0.000 0.291 307 G HA3 0.579 4.539 3.960 -0.000 0.000 0.291 307 G C -1.616 173.431 174.900 0.246 0.000 1.261 307 G CA -0.427 44.850 45.100 0.296 0.000 0.871 307 G HN 1.240 nan 8.290 nan 0.000 0.491 308 A N -1.045 121.844 122.820 0.116 0.000 2.520 308 A HA 0.650 4.970 4.320 -0.000 0.000 0.235 308 A C 1.363 178.970 177.584 0.039 0.000 1.065 308 A CA 1.833 53.913 52.037 0.073 0.000 0.764 308 A CB 0.139 19.171 19.000 0.053 0.000 1.002 308 A HN 2.715 nan 8.150 nan 0.000 0.502 309 G N 0.536 109.358 108.800 0.036 0.000 4.278 309 G HA2 0.002 3.962 3.960 -0.000 0.000 0.160 309 G HA3 0.002 3.962 3.960 -0.000 0.000 0.160 309 G C 0.041 174.956 174.900 0.025 0.000 2.002 309 G CA -0.200 44.910 45.100 0.017 0.000 1.013 309 G HN 0.741 nan 8.290 nan 0.000 0.315 310 L N 2.212 123.439 121.223 0.007 0.000 2.452 310 L HA 0.585 4.925 4.340 -0.000 0.000 0.267 310 L C 0.140 177.093 176.870 0.138 0.000 1.188 310 L CA 0.247 55.078 54.840 -0.016 0.000 0.821 310 L CB 1.165 43.015 42.059 -0.349 0.000 1.102 310 L HN 0.350 nan 8.230 nan 0.000 0.470 311 T N 0.150 114.853 114.554 0.249 0.000 2.909 311 T HA 0.629 4.979 4.350 -0.000 0.000 0.299 311 T C -1.330 173.698 174.700 0.548 0.000 1.073 311 T CA -0.582 61.619 62.100 0.169 0.000 0.999 311 T CB 1.700 70.489 68.868 -0.131 0.000 1.098 311 T HN 0.669 nan 8.240 nan 0.000 0.477 312 W N 0.433 121.943 121.300 0.350 0.000 3.213 312 W HA 0.867 5.527 4.660 -0.000 0.000 0.318 312 W C -1.673 175.048 176.519 0.336 0.000 1.248 312 W CA -1.294 56.255 57.345 0.340 0.000 1.187 312 W CB 0.691 30.345 29.460 0.322 0.000 1.403 312 W HN 0.960 nan 8.180 nan 0.000 0.556 313 A N 1.433 124.526 122.820 0.455 0.000 2.608 313 A HA 0.989 5.309 4.320 -0.000 0.000 0.292 313 A C -1.578 176.199 177.584 0.321 0.000 1.066 313 A CA -0.422 51.823 52.037 0.347 0.000 0.676 313 A CB 1.009 20.228 19.000 0.365 0.000 1.277 313 A HN 2.231 nan 8.150 nan 0.000 0.413 314 A N -0.397 122.581 122.820 0.262 0.000 2.589 314 A HA 1.035 5.355 4.320 -0.000 0.000 0.296 314 A C -0.573 177.097 177.584 0.142 0.000 1.062 314 A CA 0.115 52.276 52.037 0.207 0.000 0.686 314 A CB 1.130 20.243 19.000 0.190 0.000 1.282 314 A HN 2.691 nan 8.150 nan 0.000 0.404 315 A N 0.324 123.191 122.820 0.078 0.000 2.572 315 A HA 0.773 5.093 4.320 -0.000 0.000 0.295 315 A C -1.537 176.003 177.584 -0.073 0.000 1.072 315 A CA -0.490 51.495 52.037 -0.087 0.000 0.691 315 A CB 1.546 20.474 19.000 -0.119 0.000 1.291 315 A HN 1.610 nan 8.150 nan 0.000 0.404 316 V N 1.757 121.575 119.914 -0.160 0.000 2.444 316 V HA 0.633 4.753 4.120 -0.000 0.000 0.294 316 V C -1.049 174.986 176.094 -0.099 0.000 1.022 316 V CA -0.390 61.841 62.300 -0.114 0.000 0.850 316 V CB 1.266 33.003 31.823 -0.144 0.000 0.992 316 V HN 0.879 nan 8.190 nan 0.000 0.426 317 L N 4.610 125.800 121.223 -0.056 0.000 2.409 317 L HA 0.659 4.999 4.340 -0.000 0.000 0.272 317 L C 0.019 176.895 176.870 0.009 0.000 0.980 317 L CA 0.289 55.038 54.840 -0.151 0.000 0.826 317 L CB 2.407 44.282 42.059 -0.307 0.000 1.268 317 L HN 0.592 nan 8.230 nan 0.000 0.407 318 T N 5.424 119.987 114.554 0.015 0.000 2.739 318 T HA 0.125 4.475 4.350 -0.000 0.000 0.298 318 T C -0.284 174.500 174.700 0.140 0.000 0.929 318 T CA 0.021 62.212 62.100 0.150 0.000 1.014 318 T CB -0.108 68.832 68.868 0.120 0.000 0.914 318 T HN 0.492 nan 8.240 nan 0.000 0.509 319 W N 3.348 124.649 121.300 0.001 0.000 2.274 319 W HA 0.246 4.906 4.660 -0.000 0.000 0.345 319 W C 1.052 177.619 176.519 0.081 0.000 1.265 319 W CA 1.938 59.287 57.345 0.006 0.000 1.293 319 W CB 0.067 29.524 29.460 -0.004 0.000 1.175 319 W HN 1.034 nan 8.180 nan 0.000 0.577 320 G N 1.870 110.334 108.800 -0.560 0.000 2.525 320 G HA2 0.048 4.008 3.960 -0.000 0.000 0.248 320 G HA3 0.048 4.008 3.960 -0.000 0.000 0.248 320 G C 0.689 175.314 174.900 -0.458 0.000 1.238 320 G CA 0.939 45.806 45.100 -0.389 0.000 0.926 320 G HN 1.898 nan 8.290 nan 0.000 0.574 321 G N -1.133 107.171 108.800 -0.826 0.000 2.179 321 G HA2 0.216 4.176 3.960 -0.000 0.000 0.260 321 G HA3 0.216 4.176 3.960 -0.000 0.000 0.260 321 G C 1.467 176.109 174.900 -0.430 0.000 0.977 321 G CA 1.293 45.814 45.100 -0.966 0.000 0.641 321 G HN 2.605 nan 8.290 nan 0.000 0.533 322 A N 0.000 122.613 122.820 -0.345 0.000 2.254 322 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 322 A CA 0.000 51.904 52.037 -0.222 0.000 0.836 322 A CB 0.000 18.890 19.000 -0.183 0.000 0.831 322 A HN 0.000 nan 8.150 nan 0.000 0.486