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 2we8_1_A DATA FIRST_RESID 4 DATA SEQUENCE GVRDVLGTLS AVWESGGTAG VGTVVRTFRS APRPAGASMV VAPDGTVSGS DATA SEQUENCE VSGGCVEGAV YDLATEVVAT GTPVLQRYGV XXXXXXXXXX XXGGILDVFV DATA SEQUENCE EPVSQKTFPQ LGAIRDDIEA QRPVAVATVI THPDAQWIGR RLVVHTDEVA DATA SEQUENCE GSLGSSRADA AVTDDARGLL AAGRSEVLTY GPDGQRRGEG MEVFVSSYAP DATA SEQUENCE RPRMLVFGAI DFAAAVAQQG AFLGYRVTVC DARPVFATTA RFPTADEVVV DATA SEQUENCE DWPHRYLAAQ AEAGAIDART VVCVLTHDPK FDVPLLEVAL RLPDIAYIGA DATA SEQUENCE MGSRRTHEDR LARLREAGLT EEELARLSSP IGLDLGGRTP EETAVSIAAE DATA SEQUENCE IIAKRWG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 175.053 174.900 0.255 0.000 0.946 4 G CA 0.000 45.200 45.100 0.167 0.000 0.502 5 V N 0.160 120.299 119.914 0.375 0.000 3.444 5 V HA 0.180 4.300 4.120 -0.000 0.000 0.271 5 V C 2.321 178.470 176.094 0.091 0.000 1.188 5 V CA 1.731 64.135 62.300 0.173 0.000 1.168 5 V CB -0.835 31.038 31.823 0.084 0.000 0.810 5 V HN 0.523 nan 8.190 nan 0.000 0.500 6 R N 0.771 121.350 120.500 0.132 0.000 2.103 6 R HA -0.223 4.117 4.340 -0.000 0.000 0.242 6 R C 2.113 178.431 176.300 0.030 0.000 1.142 6 R CA 2.202 58.339 56.100 0.061 0.000 0.960 6 R CB -0.533 29.821 30.300 0.089 0.000 0.858 6 R HN 0.642 nan 8.270 nan 0.000 0.439 7 D N -0.040 120.383 120.400 0.039 0.000 2.116 7 D HA -0.143 4.497 4.640 -0.000 0.000 0.193 7 D C 1.299 177.608 176.300 0.016 0.000 0.998 7 D CA 1.662 55.676 54.000 0.023 0.000 0.836 7 D CB 0.233 41.049 40.800 0.027 0.000 0.951 7 D HN 0.192 nan 8.370 nan 0.000 0.449 8 V N -1.280 118.646 119.914 0.020 0.000 3.176 8 V HA 0.313 4.433 4.120 -0.000 0.000 0.332 8 V C 1.539 177.631 176.094 -0.003 0.000 1.414 8 V CA -0.315 61.993 62.300 0.013 0.000 1.133 8 V CB 0.231 32.069 31.823 0.024 0.000 1.088 8 V HN 0.088 nan 8.190 nan 0.000 0.473 9 L N 2.424 123.634 121.223 -0.021 0.000 2.156 9 L HA 0.323 4.663 4.340 -0.000 0.000 0.208 9 L C 2.303 179.137 176.870 -0.059 0.000 1.095 9 L CA 2.443 57.245 54.840 -0.063 0.000 0.770 9 L CB -0.870 41.130 42.059 -0.099 0.000 0.914 9 L HN 0.334 nan 8.230 nan 0.000 0.439 10 G N -1.600 107.179 108.800 -0.035 0.000 2.421 10 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.216 10 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.216 10 G C 1.424 176.320 174.900 -0.006 0.000 1.171 10 G CA 1.247 46.334 45.100 -0.022 0.000 0.775 10 G HN 0.420 nan 8.290 nan 0.000 0.543 11 T N 1.057 115.612 114.554 0.001 0.000 2.737 11 T HA -0.091 4.259 4.350 -0.000 0.000 0.265 11 T C 2.233 176.947 174.700 0.023 0.000 1.038 11 T CA 1.115 63.224 62.100 0.015 0.000 1.144 11 T CB -0.252 68.626 68.868 0.018 0.000 0.866 11 T HN 0.128 nan 8.240 nan 0.000 0.434 12 L N 1.352 122.582 121.223 0.012 0.000 2.083 12 L HA -0.025 4.315 4.340 -0.000 0.000 0.209 12 L C 2.377 179.273 176.870 0.043 0.000 1.083 12 L CA 1.643 56.496 54.840 0.022 0.000 0.752 12 L CB -0.907 41.146 42.059 -0.010 0.000 0.899 12 L HN 0.092 nan 8.230 nan 0.000 0.433 13 S N -0.170 115.531 115.700 0.001 0.000 2.368 13 S HA -0.084 4.386 4.470 -0.000 0.000 0.224 13 S C 2.110 176.790 174.600 0.133 0.000 1.029 13 S CA 1.012 59.228 58.200 0.027 0.000 0.988 13 S CB -0.601 62.570 63.200 -0.049 0.000 0.838 13 S HN 0.672 nan 8.310 nan 0.000 0.462 14 A N 1.191 124.057 122.820 0.077 0.000 1.940 14 A HA -0.067 4.253 4.320 -0.000 0.000 0.219 14 A C 2.310 179.944 177.584 0.082 0.000 1.176 14 A CA 1.540 53.620 52.037 0.072 0.000 0.631 14 A CB -0.861 18.164 19.000 0.040 0.000 0.814 14 A HN 0.349 nan 8.150 nan 0.000 0.446 15 V N -2.336 117.633 119.914 0.092 0.000 2.307 15 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 15 V C 2.161 178.321 176.094 0.110 0.000 1.045 15 V CA 1.797 64.147 62.300 0.082 0.000 1.024 15 V CB -1.037 30.832 31.823 0.077 0.000 0.651 15 V HN 0.851 nan 8.190 nan 0.000 0.449 16 W N 1.200 122.480 121.300 -0.033 0.000 2.318 16 W HA -0.182 4.478 4.660 -0.000 0.000 0.313 16 W C 2.512 179.011 176.519 -0.034 0.000 1.221 16 W CA 2.030 59.352 57.345 -0.039 0.000 1.266 16 W CB -0.024 29.392 29.460 -0.074 0.000 1.150 16 W HN 0.173 nan 8.180 nan 0.000 0.496 17 E N -0.309 120.010 120.200 0.198 0.000 2.150 17 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 17 E C 2.265 178.819 176.600 -0.077 0.000 0.985 17 E CA 1.709 58.137 56.400 0.047 0.000 0.814 17 E CB -0.917 28.868 29.700 0.142 0.000 0.752 17 E HN 0.438 nan 8.360 nan 0.000 0.466 18 S N -0.880 114.794 115.700 -0.042 0.000 2.522 18 S HA 0.088 4.558 4.470 -0.000 0.000 0.227 18 S C 1.609 176.153 174.600 -0.093 0.000 0.986 18 S CA 0.986 59.155 58.200 -0.052 0.000 0.929 18 S CB 0.251 63.440 63.200 -0.019 0.000 0.769 18 S HN 0.321 nan 8.310 nan 0.000 0.529 19 G N -0.139 108.568 108.800 -0.155 0.000 2.179 19 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.220 19 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.220 19 G C 0.404 175.229 174.900 -0.124 0.000 0.990 19 G CA -0.148 44.848 45.100 -0.173 0.000 0.646 19 G HN 1.051 nan 8.290 nan 0.000 0.517 20 G N -0.872 107.879 108.800 -0.082 0.000 2.557 20 G HA2 0.589 4.549 3.960 -0.000 0.000 0.292 20 G HA3 0.589 4.549 3.960 -0.000 0.000 0.292 20 G C -0.329 174.558 174.900 -0.023 0.000 1.237 20 G CA 0.484 45.559 45.100 -0.042 0.000 0.978 20 G HN 0.572 nan 8.290 nan 0.000 0.498 21 T N 0.337 114.890 114.554 -0.002 0.000 2.786 21 T HA 0.612 4.962 4.350 -0.000 0.000 0.283 21 T C 0.225 174.941 174.700 0.026 0.000 0.992 21 T CA -0.046 62.068 62.100 0.023 0.000 0.954 21 T CB 1.382 70.258 68.868 0.012 0.000 0.934 21 T HN 0.821 nan 8.240 nan 0.000 0.440 22 A N 2.431 125.284 122.820 0.055 0.000 2.295 22 A HA 0.822 5.142 4.320 -0.000 0.000 0.318 22 A C 0.585 178.183 177.584 0.023 0.000 1.134 22 A CA -0.703 51.356 52.037 0.037 0.000 0.827 22 A CB 0.623 19.660 19.000 0.062 0.000 1.136 22 A HN 0.923 nan 8.150 nan 0.000 0.493 23 G N 0.029 108.818 108.800 -0.019 0.000 2.370 23 G HA2 0.534 4.494 3.960 -0.000 0.000 0.317 23 G HA3 0.534 4.494 3.960 -0.000 0.000 0.317 23 G C -1.000 173.884 174.900 -0.025 0.000 1.162 23 G CA -0.234 44.842 45.100 -0.041 0.000 0.922 23 G HN 0.752 nan 8.290 nan 0.000 0.454 24 V N 1.905 121.819 119.914 -0.001 0.000 2.444 24 V HA 0.742 4.862 4.120 -0.000 0.000 0.294 24 V C 0.593 176.698 176.094 0.018 0.000 1.022 24 V CA -0.656 61.663 62.300 0.032 0.000 0.850 24 V CB 1.753 33.631 31.823 0.091 0.000 0.992 24 V HN 0.893 nan 8.190 nan 0.000 0.426 25 G N 2.338 111.152 108.800 0.023 0.000 2.384 25 G HA2 0.587 4.547 3.960 -0.000 0.000 0.316 25 G HA3 0.587 4.547 3.960 -0.000 0.000 0.316 25 G C -0.383 174.551 174.900 0.057 0.000 1.160 25 G CA -0.298 44.819 45.100 0.028 0.000 0.936 25 G HN 0.570 nan 8.290 nan 0.000 0.455 26 T N 1.844 116.449 114.554 0.085 0.000 2.792 26 T HA 0.333 4.683 4.350 -0.000 0.000 0.280 26 T C 0.216 174.899 174.700 -0.027 0.000 0.990 26 T CA -0.358 61.780 62.100 0.063 0.000 0.960 26 T CB 1.856 70.804 68.868 0.133 0.000 0.939 26 T HN 0.291 nan 8.240 nan 0.000 0.439 27 V N 4.592 124.466 119.914 -0.066 0.000 2.439 27 V HA 0.084 4.204 4.120 -0.000 0.000 0.271 27 V C 1.090 176.977 176.094 -0.345 0.000 1.040 27 V CA 0.185 62.411 62.300 -0.124 0.000 1.002 27 V CB 0.968 32.747 31.823 -0.072 0.000 1.000 27 V HN 0.828 nan 8.190 nan 0.000 0.477 28 V N 5.279 124.927 119.914 -0.444 0.000 3.085 28 V HA 0.260 4.380 4.120 -0.000 0.000 0.245 28 V C 0.928 176.759 176.094 -0.438 0.000 1.114 28 V CA 0.934 62.712 62.300 -0.871 0.000 1.108 28 V CB 0.313 31.754 31.823 -0.637 0.000 0.798 28 V HN 0.818 nan 8.190 nan 0.000 0.471 29 R N -1.203 119.148 120.500 -0.249 0.000 2.668 29 R HA 0.537 4.877 4.340 -0.000 0.000 0.272 29 R C -1.357 174.775 176.300 -0.281 0.000 1.019 29 R CA -0.169 55.781 56.100 -0.250 0.000 0.894 29 R CB 2.321 32.507 30.300 -0.190 0.000 1.228 29 R HN 0.160 nan 8.270 nan 0.000 0.460 30 T N 2.380 116.656 114.554 -0.464 0.000 2.912 30 T HA 0.709 5.059 4.350 -0.000 0.000 0.299 30 T C -1.717 172.622 174.700 -0.601 0.000 1.052 30 T CA -0.359 61.534 62.100 -0.345 0.000 0.996 30 T CB 0.635 69.405 68.868 -0.164 0.000 1.070 30 T HN 0.311 nan 8.240 nan 0.000 0.465 31 F N 2.301 122.260 119.950 0.015 0.000 2.599 31 F HA 0.630 5.157 4.527 -0.000 0.000 0.311 31 F C 0.819 176.628 175.800 0.015 0.000 1.076 31 F CA -1.141 56.867 58.000 0.013 0.000 0.937 31 F CB 1.600 40.607 39.000 0.011 0.000 1.282 31 F HN 0.593 nan 8.300 nan 0.000 0.460 32 R N 0.601 121.231 120.500 0.217 0.000 3.423 32 R HA -0.185 4.155 4.340 -0.000 0.000 0.271 32 R C 0.071 176.419 176.300 0.080 0.000 1.093 32 R CA 0.529 56.702 56.100 0.123 0.000 0.730 32 R CB -2.006 28.358 30.300 0.107 0.000 1.190 32 R HN 0.719 nan 8.270 nan 0.000 0.437 33 S N -1.315 114.421 115.700 0.060 0.000 3.436 33 S HA -0.182 4.288 4.470 -0.000 0.000 0.393 33 S C 0.396 175.015 174.600 0.032 0.000 0.914 33 S CA 0.437 58.657 58.200 0.034 0.000 1.317 33 S CB -0.636 62.583 63.200 0.032 0.000 0.920 33 S HN 0.792 nan 8.310 nan 0.000 0.564 34 A N 4.295 127.132 122.820 0.028 0.000 2.332 34 A HA 0.645 4.965 4.320 -0.000 0.000 0.258 34 A C -0.457 177.131 177.584 0.005 0.000 1.087 34 A CA -0.902 51.149 52.037 0.023 0.000 0.802 34 A CB 0.052 19.070 19.000 0.029 0.000 1.042 34 A HN 0.522 nan 8.150 nan 0.000 0.489 35 P HA -0.024 nan 4.420 nan 0.000 0.219 35 P C -0.018 177.277 177.300 -0.009 0.000 1.150 35 P CA 1.081 64.180 63.100 -0.002 0.000 0.814 35 P CB 0.194 31.892 31.700 -0.004 0.000 0.787 36 R N -0.248 120.244 120.500 -0.013 0.000 2.670 36 R HA 0.459 4.799 4.340 -0.000 0.000 0.289 36 R C -2.600 173.685 176.300 -0.024 0.000 0.965 36 R CA -2.154 53.936 56.100 -0.017 0.000 0.899 36 R CB 0.921 31.213 30.300 -0.014 0.000 1.173 36 R HN 0.046 nan 8.270 nan 0.000 0.456 37 P HA 0.228 nan 4.420 nan 0.000 0.284 37 P C -0.661 176.622 177.300 -0.029 0.000 1.292 37 P CA -0.628 62.454 63.100 -0.031 0.000 0.800 37 P CB 0.547 32.233 31.700 -0.023 0.000 1.188 38 A N -0.151 122.654 122.820 -0.025 0.000 2.563 38 A HA 0.361 4.681 4.320 -0.000 0.000 0.256 38 A C 1.379 179.033 177.584 0.116 0.000 1.056 38 A CA 1.109 53.155 52.037 0.015 0.000 0.775 38 A CB -1.886 17.193 19.000 0.132 0.000 0.973 38 A HN 0.904 nan 8.150 nan 0.000 0.516 39 G N 1.487 110.344 108.800 0.095 0.000 2.307 39 G HA2 0.194 4.154 3.960 -0.000 0.000 0.210 39 G HA3 0.194 4.154 3.960 -0.000 0.000 0.210 39 G C 0.726 175.681 174.900 0.091 0.000 1.005 39 G CA 0.256 45.453 45.100 0.162 0.000 0.634 39 G HN 2.303 nan 8.290 nan 0.000 0.496 40 A N 0.494 123.338 122.820 0.041 0.000 2.591 40 A HA 0.497 4.817 4.320 -0.000 0.000 0.244 40 A C 0.647 178.256 177.584 0.040 0.000 1.031 40 A CA 1.804 53.859 52.037 0.030 0.000 0.767 40 A CB 0.058 19.061 19.000 0.006 0.000 0.942 40 A HN 1.232 nan 8.150 nan 0.000 0.514 41 S N 2.065 117.796 115.700 0.052 0.000 2.526 41 S HA 0.683 5.153 4.470 -0.000 0.000 0.293 41 S C -0.442 174.184 174.600 0.044 0.000 1.092 41 S CA -0.504 57.733 58.200 0.062 0.000 0.980 41 S CB 1.385 64.639 63.200 0.090 0.000 1.048 41 S HN 0.794 nan 8.310 nan 0.000 0.483 42 M N 3.564 123.188 119.600 0.039 0.000 2.393 42 M HA 0.643 5.123 4.480 -0.000 0.000 0.316 42 M C -1.969 174.350 176.300 0.031 0.000 1.087 42 M CA -0.628 54.692 55.300 0.033 0.000 0.937 42 M CB 1.347 33.963 32.600 0.026 0.000 1.668 42 M HN 0.423 nan 8.290 nan 0.000 0.438 43 V N 4.946 124.878 119.914 0.030 0.000 2.531 43 V HA 0.478 4.598 4.120 -0.000 0.000 0.301 43 V C -0.832 175.268 176.094 0.009 0.000 1.034 43 V CA -0.746 61.567 62.300 0.021 0.000 0.865 43 V CB 1.984 33.826 31.823 0.031 0.000 0.995 43 V HN 0.667 nan 8.190 nan 0.000 0.424 44 V N 4.496 124.390 119.914 -0.033 0.000 2.334 44 V HA 0.682 4.801 4.120 -0.000 0.000 0.281 44 V C 0.653 176.722 176.094 -0.042 0.000 1.016 44 V CA -0.506 61.751 62.300 -0.073 0.000 0.832 44 V CB 1.490 33.153 31.823 -0.267 0.000 0.999 44 V HN 1.000 nan 8.190 nan 0.000 0.439 45 A N 6.817 129.636 122.820 -0.003 0.000 2.366 45 A HA 0.535 4.855 4.320 -0.000 0.000 0.249 45 A C -1.221 176.361 177.584 -0.003 0.000 1.084 45 A CA -1.068 50.973 52.037 0.008 0.000 0.794 45 A CB 0.041 19.055 19.000 0.024 0.000 1.034 45 A HN 0.676 nan 8.150 nan 0.000 0.491 46 P HA -0.190 nan 4.420 nan 0.000 0.217 46 P C 0.529 177.833 177.300 0.006 0.000 1.148 46 P CA 1.791 64.888 63.100 -0.004 0.000 0.834 46 P CB 0.026 31.725 31.700 -0.002 0.000 0.783 47 D N -2.258 118.152 120.400 0.017 0.000 2.349 47 D HA 0.063 4.703 4.640 -0.000 0.000 0.224 47 D C 1.434 177.763 176.300 0.049 0.000 1.029 47 D CA 0.759 54.776 54.000 0.028 0.000 0.879 47 D CB -0.828 39.988 40.800 0.025 0.000 0.906 47 D HN 0.250 nan 8.370 nan 0.000 0.528 48 G N 0.081 108.913 108.800 0.055 0.000 2.194 48 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.236 48 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.236 48 G C 0.446 175.456 174.900 0.183 0.000 0.987 48 G CA 0.244 45.415 45.100 0.119 0.000 0.635 48 G HN 0.704 nan 8.290 nan 0.000 0.520 49 T N -0.307 114.313 114.554 0.110 0.000 2.901 49 T HA 0.588 4.938 4.350 -0.000 0.000 0.301 49 T C 0.189 174.960 174.700 0.118 0.000 1.012 49 T CA -0.052 62.112 62.100 0.108 0.000 1.135 49 T CB 2.528 71.433 68.868 0.062 0.000 0.936 49 T HN 0.910 nan 8.240 nan 0.000 0.539 50 V N 3.088 123.087 119.914 0.142 0.000 2.581 50 V HA 0.757 4.877 4.120 -0.000 0.000 0.303 50 V C 0.203 176.345 176.094 0.079 0.000 1.041 50 V CA -0.899 61.484 62.300 0.137 0.000 0.907 50 V CB 1.573 33.528 31.823 0.221 0.000 0.994 50 V HN 1.251 nan 8.190 nan 0.000 0.442 51 S N 1.639 117.375 115.700 0.060 0.000 2.595 51 S HA 0.985 5.455 4.470 -0.000 0.000 0.281 51 S C -0.108 174.515 174.600 0.038 0.000 1.117 51 S CA -0.227 57.998 58.200 0.041 0.000 0.873 51 S CB 1.792 65.011 63.200 0.032 0.000 1.108 51 S HN 2.282 nan 8.310 nan 0.000 0.477 52 G N 0.258 109.075 108.800 0.029 0.000 2.756 52 G HA2 0.276 4.236 3.960 -0.000 0.000 0.678 52 G HA3 0.276 4.236 3.960 -0.000 0.000 0.678 52 G C -0.472 174.441 174.900 0.022 0.000 1.349 52 G CA -0.298 44.818 45.100 0.025 0.000 0.847 52 G HN 1.636 nan 8.290 nan 0.000 0.548 53 S N -1.817 113.892 115.700 0.014 0.000 2.536 53 S HA 0.670 5.140 4.470 -0.000 0.000 0.271 53 S C 0.755 175.353 174.600 -0.003 0.000 1.134 53 S CA 0.604 58.806 58.200 0.003 0.000 0.897 53 S CB 1.732 64.932 63.200 -0.001 0.000 1.094 53 S HN 2.123 nan 8.310 nan 0.000 0.473 54 V N 1.344 121.247 119.914 -0.018 0.000 3.635 54 V HA 0.487 4.607 4.120 -0.000 0.000 0.266 54 V C 0.424 176.497 176.094 -0.034 0.000 1.316 54 V CA 0.787 63.071 62.300 -0.026 0.000 1.060 54 V CB -0.191 31.609 31.823 -0.038 0.000 0.820 54 V HN 0.782 nan 8.190 nan 0.000 0.447 55 S N -0.617 115.060 115.700 -0.039 0.000 2.794 55 S HA 0.713 5.183 4.470 -0.000 0.000 0.299 55 S C 0.699 175.284 174.600 -0.025 0.000 1.179 55 S CA 0.099 58.278 58.200 -0.035 0.000 0.838 55 S CB 1.014 64.180 63.200 -0.056 0.000 1.206 55 S HN 0.585 nan 8.310 nan 0.000 0.523 56 G N -1.277 107.511 108.800 -0.019 0.000 3.314 56 G HA2 0.481 4.441 3.960 -0.000 0.000 0.238 56 G HA3 0.481 4.441 3.960 -0.000 0.000 0.238 56 G C 0.937 175.827 174.900 -0.017 0.000 1.184 56 G CA 0.139 45.231 45.100 -0.014 0.000 0.806 56 G HN 1.872 nan 8.290 nan 0.000 0.536 57 G N -1.239 107.545 108.800 -0.026 0.000 2.380 57 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.197 57 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.197 57 G C 1.474 176.351 174.900 -0.038 0.000 1.001 57 G CA 0.238 45.321 45.100 -0.030 0.000 0.668 57 G HN 0.319 nan 8.290 nan 0.000 0.483 58 C N 0.663 119.942 119.300 -0.036 0.000 2.398 58 C HA 0.146 4.605 4.460 -0.000 0.000 0.276 58 C C 2.590 177.544 174.990 -0.059 0.000 1.222 58 C CA 2.119 61.117 59.018 -0.033 0.000 1.746 58 C CB -0.909 26.822 27.740 -0.016 0.000 2.039 58 C HN 1.204 nan 8.230 nan 0.000 0.470 59 V N -2.470 117.372 119.914 -0.121 0.000 3.166 59 V HA 0.278 4.398 4.120 -0.000 0.000 0.332 59 V C 1.458 177.407 176.094 -0.242 0.000 1.434 59 V CA 0.218 62.381 62.300 -0.229 0.000 1.121 59 V CB -0.465 31.073 31.823 -0.475 0.000 1.062 59 V HN 0.261 nan 8.190 nan 0.000 0.489 60 E N 2.740 122.861 120.200 -0.132 0.000 2.058 60 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 60 E C 2.182 178.765 176.600 -0.028 0.000 0.997 60 E CA 1.932 58.287 56.400 -0.075 0.000 0.801 60 E CB -0.670 29.003 29.700 -0.044 0.000 0.746 60 E HN 0.687 nan 8.360 nan 0.000 0.450 61 G N 1.231 110.007 108.800 -0.039 0.000 2.418 61 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 61 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 61 G C 1.761 176.690 174.900 0.049 0.000 1.158 61 G CA 1.397 46.489 45.100 -0.013 0.000 0.771 61 G HN 0.411 nan 8.290 nan 0.000 0.545 62 A N 0.022 122.843 122.820 0.003 0.000 1.897 62 A HA 0.158 4.478 4.320 -0.000 0.000 0.215 62 A C 2.583 180.207 177.584 0.068 0.000 1.181 62 A CA 1.668 53.738 52.037 0.056 0.000 0.620 62 A CB -0.478 18.577 19.000 0.092 0.000 0.821 62 A HN 0.243 nan 8.150 nan 0.000 0.443 63 V N -1.347 118.532 119.914 -0.059 0.000 2.358 63 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 63 V C 2.327 178.456 176.094 0.058 0.000 1.047 63 V CA 1.966 64.257 62.300 -0.014 0.000 1.035 63 V CB -1.103 30.654 31.823 -0.109 0.000 0.658 63 V HN 0.694 nan 8.190 nan 0.000 0.452 64 Y N 1.678 121.958 120.300 -0.033 0.000 2.114 64 Y HA -0.290 4.260 4.550 -0.000 0.000 0.282 64 Y C 2.369 178.269 175.900 0.001 0.000 1.165 64 Y CA 2.201 60.292 58.100 -0.014 0.000 1.148 64 Y CB -0.358 38.092 38.460 -0.018 0.000 0.972 64 Y HN 0.313 nan 8.280 nan 0.000 0.504 65 D N -0.195 120.350 120.400 0.242 0.000 2.144 65 D HA -0.151 4.489 4.640 -0.000 0.000 0.200 65 D C 2.150 178.476 176.300 0.044 0.000 0.978 65 D CA 1.131 55.222 54.000 0.152 0.000 0.833 65 D CB -0.425 40.465 40.800 0.150 0.000 0.961 65 D HN 0.369 nan 8.370 nan 0.000 0.470 66 L N 1.111 122.366 121.223 0.052 0.000 2.027 66 L HA -0.025 4.314 4.340 -0.000 0.000 0.206 66 L C 2.170 179.020 176.870 -0.034 0.000 1.074 66 L CA 1.632 56.489 54.840 0.030 0.000 0.745 66 L CB -0.979 41.131 42.059 0.085 0.000 0.898 66 L HN -0.041 nan 8.230 nan 0.000 0.433 67 A N -1.584 121.193 122.820 -0.071 0.000 1.908 67 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 67 A C 2.258 179.753 177.584 -0.149 0.000 1.181 67 A CA 2.433 54.398 52.037 -0.122 0.000 0.627 67 A CB -1.253 17.653 19.000 -0.157 0.000 0.818 67 A HN 0.515 nan 8.150 nan 0.000 0.445 68 T N -0.566 113.867 114.554 -0.202 0.000 2.684 68 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 68 T C 1.876 176.530 174.700 -0.076 0.000 1.036 68 T CA 1.538 63.540 62.100 -0.164 0.000 1.148 68 T CB -0.270 68.498 68.868 -0.166 0.000 0.863 68 T HN 0.684 nan 8.240 nan 0.000 0.436 69 E N 0.360 120.532 120.200 -0.048 0.000 2.153 69 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 69 E C 2.166 178.746 176.600 -0.035 0.000 0.988 69 E CA 0.841 57.225 56.400 -0.026 0.000 0.811 69 E CB -0.012 29.683 29.700 -0.009 0.000 0.746 69 E HN 0.276 nan 8.360 nan 0.000 0.466 70 V N 0.392 120.275 119.914 -0.051 0.000 2.453 70 V HA -0.187 3.933 4.120 -0.000 0.000 0.247 70 V C 2.371 178.436 176.094 -0.048 0.000 1.048 70 V CA 1.005 63.270 62.300 -0.058 0.000 1.049 70 V CB 0.076 31.844 31.823 -0.091 0.000 0.672 70 V HN 0.177 nan 8.190 nan 0.000 0.457 71 V N 0.407 120.292 119.914 -0.050 0.000 2.343 71 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 71 V C 2.683 178.762 176.094 -0.025 0.000 1.051 71 V CA 2.051 64.329 62.300 -0.036 0.000 1.036 71 V CB -1.064 30.733 31.823 -0.044 0.000 0.654 71 V HN 0.563 nan 8.190 nan 0.000 0.451 72 A N 0.844 123.648 122.820 -0.025 0.000 1.858 72 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 72 A C 2.527 180.104 177.584 -0.012 0.000 1.190 72 A CA 2.764 54.791 52.037 -0.016 0.000 0.617 72 A CB -1.126 17.866 19.000 -0.013 0.000 0.827 72 A HN 0.624 nan 8.150 nan 0.000 0.443 73 T N -3.927 110.620 114.554 -0.013 0.000 2.904 73 T HA 0.297 4.647 4.350 -0.000 0.000 0.267 73 T C 1.633 176.328 174.700 -0.008 0.000 1.059 73 T CA 1.409 63.504 62.100 -0.009 0.000 1.137 73 T CB -0.576 68.286 68.868 -0.010 0.000 0.879 73 T HN 1.851 nan 8.240 nan 0.000 0.467 74 G N 0.863 109.655 108.800 -0.013 0.000 2.148 74 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.254 74 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.254 74 G C 0.163 175.057 174.900 -0.009 0.000 0.981 74 G CA 0.359 45.454 45.100 -0.008 0.000 0.670 74 G HN 0.772 nan 8.290 nan 0.000 0.528 75 T N 2.569 117.112 114.554 -0.017 0.000 2.756 75 T HA 0.545 4.895 4.350 -0.000 0.000 0.290 75 T C -2.172 172.497 174.700 -0.052 0.000 0.985 75 T CA -0.900 61.192 62.100 -0.013 0.000 0.955 75 T CB 2.283 71.151 68.868 0.000 0.000 0.930 75 T HN 0.082 nan 8.240 nan 0.000 0.451 76 P HA 0.337 nan 4.420 nan 0.000 0.269 76 P C -1.016 176.166 177.300 -0.198 0.000 1.215 76 P CA -0.416 62.545 63.100 -0.232 0.000 0.780 76 P CB 0.605 32.201 31.700 -0.174 0.000 0.898 77 V N 2.932 122.621 119.914 -0.374 0.000 2.668 77 V HA 0.231 4.351 4.120 -0.000 0.000 0.304 77 V C -0.593 175.451 176.094 -0.084 0.000 1.071 77 V CA -0.715 61.503 62.300 -0.137 0.000 0.894 77 V CB 2.053 33.822 31.823 -0.090 0.000 1.008 77 V HN 0.341 nan 8.190 nan 0.000 0.425 78 L N 4.911 126.248 121.223 0.190 0.000 2.265 78 L HA 0.614 4.954 4.340 -0.000 0.000 0.288 78 L C -0.254 176.665 176.870 0.082 0.000 1.058 78 L CA 0.648 55.646 54.840 0.263 0.000 0.809 78 L CB 1.054 43.290 42.059 0.296 0.000 1.179 78 L HN 0.626 nan 8.230 nan 0.000 0.429 79 Q N 4.512 124.333 119.800 0.035 0.000 2.337 79 Q HA 0.388 4.728 4.340 -0.000 0.000 0.270 79 Q C -1.155 174.727 176.000 -0.197 0.000 1.043 79 Q CA -0.556 55.164 55.803 -0.139 0.000 0.794 79 Q CB 2.337 30.930 28.738 -0.241 0.000 1.281 79 Q HN 0.675 nan 8.270 nan 0.000 0.446 80 R N 2.533 122.879 120.500 -0.256 0.000 2.265 80 R HA 0.413 4.753 4.340 -0.000 0.000 0.319 80 R C -1.181 174.903 176.300 -0.360 0.000 1.006 80 R CA -0.143 55.857 56.100 -0.166 0.000 0.880 80 R CB 0.579 30.847 30.300 -0.053 0.000 1.077 80 R HN 0.462 nan 8.270 nan 0.000 0.454 81 Y N 1.586 121.914 120.300 0.046 0.000 2.352 81 Y HA 0.540 5.090 4.550 -0.000 0.000 0.339 81 Y C 0.729 176.655 175.900 0.043 0.000 0.992 81 Y CA -0.720 57.403 58.100 0.038 0.000 1.100 81 Y CB 2.494 40.974 38.460 0.033 0.000 1.192 81 Y HN 0.741 nan 8.280 nan 0.000 0.458 82 G N 2.001 110.898 108.800 0.161 0.000 2.590 82 G HA2 0.648 4.608 3.960 -0.000 0.000 0.310 82 G HA3 0.648 4.608 3.960 -0.000 0.000 0.310 82 G C -1.533 173.423 174.900 0.093 0.000 1.347 82 G CA -0.565 44.597 45.100 0.104 0.000 0.963 82 G HN 0.500 nan 8.290 nan 0.000 0.494 97 G N -0.126 108.709 108.800 0.058 0.000 2.531 97 G HA2 0.615 4.575 3.960 -0.000 0.000 0.281 97 G HA3 0.615 4.575 3.960 -0.000 0.000 0.281 97 G C -0.522 174.444 174.900 0.111 0.000 1.382 97 G CA -0.795 44.355 45.100 0.085 0.000 1.045 97 G HN 0.288 nan 8.290 nan 0.000 0.533 98 I N -0.276 120.392 120.570 0.163 0.000 2.441 98 I HA 0.431 4.601 4.170 -0.000 0.000 0.295 98 I C -1.084 175.164 176.117 0.219 0.000 0.994 98 I CA -0.548 60.874 61.300 0.204 0.000 1.144 98 I CB 1.963 40.102 38.000 0.232 0.000 1.314 98 I HN 0.087 nan 8.210 nan 0.000 0.445 99 L N 5.618 126.964 121.223 0.205 0.000 2.438 99 L HA 0.458 4.798 4.340 -0.000 0.000 0.270 99 L C -1.170 175.812 176.870 0.187 0.000 0.972 99 L CA -0.275 54.664 54.840 0.166 0.000 0.831 99 L CB 1.785 43.944 42.059 0.167 0.000 1.273 99 L HN 0.429 nan 8.230 nan 0.000 0.405 100 D N 4.015 124.482 120.400 0.111 0.000 2.274 100 D HA 0.456 5.096 4.640 -0.000 0.000 0.239 100 D C -0.810 175.538 176.300 0.079 0.000 1.104 100 D CA -0.006 54.051 54.000 0.096 0.000 0.840 100 D CB 2.351 43.187 40.800 0.060 0.000 1.100 100 D HN 0.148 nan 8.370 nan 0.000 0.477 101 V N 3.462 123.471 119.914 0.157 0.000 2.487 101 V HA 0.305 4.425 4.120 -0.000 0.000 0.298 101 V C -0.531 175.680 176.094 0.195 0.000 1.028 101 V CA -0.954 61.443 62.300 0.162 0.000 0.860 101 V CB 1.607 33.575 31.823 0.243 0.000 0.991 101 V HN 0.340 nan 8.190 nan 0.000 0.427 102 F N 5.610 125.553 119.950 -0.013 0.000 2.415 102 F HA 0.737 5.264 4.527 -0.000 0.000 0.348 102 F C -0.279 175.540 175.800 0.032 0.000 1.119 102 F CA -0.530 57.473 58.000 0.006 0.000 1.069 102 F CB 1.492 40.483 39.000 -0.014 0.000 1.124 102 F HN 0.272 nan 8.300 nan 0.000 0.472 103 V N 5.958 125.551 119.914 -0.535 0.000 2.495 103 V HA 0.512 4.632 4.120 -0.000 0.000 0.298 103 V C -0.959 174.808 176.094 -0.546 0.000 1.031 103 V CA -0.698 61.383 62.300 -0.365 0.000 0.871 103 V CB 1.547 33.267 31.823 -0.172 0.000 0.988 103 V HN 0.789 nan 8.190 nan 0.000 0.432 104 E N 5.485 125.511 120.200 -0.291 0.000 2.408 104 E HA 0.609 4.959 4.350 -0.000 0.000 0.275 104 E C -3.135 173.434 176.600 -0.053 0.000 0.935 104 E CA -2.369 53.912 56.400 -0.200 0.000 0.775 104 E CB 2.841 32.485 29.700 -0.093 0.000 1.277 104 E HN 0.404 nan 8.360 nan 0.000 0.455 105 P HA 0.175 nan 4.420 nan 0.000 0.293 105 P C -0.684 176.683 177.300 0.111 0.000 1.300 105 P CA -0.549 62.571 63.100 0.033 0.000 0.792 105 P CB 1.154 32.864 31.700 0.017 0.000 0.925 106 V N 3.847 123.854 119.914 0.155 0.000 2.350 106 V HA 0.450 4.569 4.120 -0.000 0.000 0.285 106 V C 0.585 176.842 176.094 0.272 0.000 1.014 106 V CA 0.004 62.471 62.300 0.279 0.000 0.831 106 V CB 1.024 33.022 31.823 0.291 0.000 1.000 106 V HN 0.813 nan 8.190 nan 0.000 0.433 107 S N 3.210 119.084 115.700 0.291 0.000 2.806 107 S HA 0.449 4.919 4.470 -0.000 0.000 0.306 107 S C 0.450 175.108 174.600 0.096 0.000 1.167 107 S CA -0.782 57.502 58.200 0.141 0.000 0.847 107 S CB 1.926 65.139 63.200 0.022 0.000 1.216 107 S HN 0.452 nan 8.310 nan 0.000 0.532 108 Q N 0.222 119.798 119.800 -0.374 0.000 2.167 108 Q HA -0.022 4.318 4.340 -0.000 0.000 0.202 108 Q C 1.900 177.885 176.000 -0.024 0.000 0.970 108 Q CA 1.254 56.799 55.803 -0.430 0.000 0.855 108 Q CB -0.217 28.085 28.738 -0.727 0.000 0.911 108 Q HN 0.669 nan 8.270 nan 0.000 0.438 109 K N -0.137 120.249 120.400 -0.023 0.000 2.025 109 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 109 K C 2.152 178.810 176.600 0.098 0.000 1.049 109 K CA 1.719 58.023 56.287 0.028 0.000 0.933 109 K CB 0.067 32.567 32.500 0.000 0.000 0.714 109 K HN 0.286 nan 8.250 nan 0.000 0.438 110 T N -2.446 112.194 114.554 0.143 0.000 3.054 110 T HA 0.004 4.354 4.350 -0.000 0.000 0.259 110 T C 0.368 175.213 174.700 0.242 0.000 1.092 110 T CA 0.109 62.301 62.100 0.154 0.000 1.121 110 T CB 0.194 69.141 68.868 0.132 0.000 0.912 110 T HN 0.031 nan 8.240 nan 0.000 0.489 111 F N 2.387 122.454 119.950 0.195 0.000 2.794 111 F HA 0.483 5.010 4.527 -0.000 0.000 0.353 111 F C -2.739 173.275 175.800 0.357 0.000 1.371 111 F CA -3.435 54.697 58.000 0.220 0.000 1.173 111 F CB 2.008 41.126 39.000 0.196 0.000 1.693 111 F HN -0.113 nan 8.300 nan 0.000 0.606 112 P HA -0.095 nan 4.420 nan 0.000 0.223 112 P C 0.819 178.373 177.300 0.424 0.000 1.151 112 P CA 1.176 64.559 63.100 0.471 0.000 0.787 112 P CB 0.347 32.207 31.700 0.266 0.000 0.788 113 Q N -1.079 118.922 119.800 0.335 0.000 2.451 113 Q HA 0.087 4.427 4.340 -0.000 0.000 0.206 113 Q C 1.948 177.756 176.000 -0.320 0.000 0.947 113 Q CA 0.263 56.130 55.803 0.108 0.000 0.937 113 Q CB -0.863 28.011 28.738 0.226 0.000 1.025 113 Q HN 0.224 nan 8.270 nan 0.000 0.511 114 L N 0.017 120.736 121.223 -0.840 0.000 2.042 114 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 114 L C 1.977 178.118 176.870 -1.214 0.000 1.076 114 L CA 1.625 55.601 54.840 -1.441 0.000 0.749 114 L CB -0.635 40.233 42.059 -1.984 0.000 0.893 114 L HN 0.446 nan 8.230 nan 0.000 0.432 115 G N -0.981 106.931 108.800 -1.481 0.000 2.446 115 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.217 115 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.217 115 G C 1.632 176.315 174.900 -0.362 0.000 1.168 115 G CA 0.825 45.459 45.100 -0.777 0.000 0.771 115 G HN 0.582 nan 8.290 nan 0.000 0.551 116 A N 0.651 123.324 122.820 -0.245 0.000 1.908 116 A HA 0.004 4.324 4.320 -0.000 0.000 0.218 116 A C 2.422 179.928 177.584 -0.131 0.000 1.181 116 A CA 1.452 53.418 52.037 -0.119 0.000 0.627 116 A CB -0.362 18.616 19.000 -0.036 0.000 0.818 116 A HN 0.406 nan 8.150 nan 0.000 0.445 117 I N -1.080 119.359 120.570 -0.218 0.000 2.179 117 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 117 I C 2.701 178.656 176.117 -0.271 0.000 1.088 117 I CA 1.447 62.610 61.300 -0.228 0.000 1.357 117 I CB -0.369 37.436 38.000 -0.325 0.000 1.051 117 I HN 0.342 nan 8.210 nan 0.000 0.409 118 R N 1.185 121.482 120.500 -0.339 0.000 2.096 118 R HA -0.238 4.101 4.340 -0.000 0.000 0.240 118 R C 1.739 177.938 176.300 -0.169 0.000 1.139 118 R CA 2.337 58.274 56.100 -0.271 0.000 0.952 118 R CB -0.513 29.613 30.300 -0.289 0.000 0.854 118 R HN 0.355 nan 8.270 nan 0.000 0.436 119 D N 0.564 120.879 120.400 -0.142 0.000 2.144 119 D HA -0.144 4.496 4.640 -0.000 0.000 0.199 119 D C 1.541 177.807 176.300 -0.057 0.000 0.984 119 D CA 1.154 55.105 54.000 -0.082 0.000 0.834 119 D CB -0.356 40.406 40.800 -0.063 0.000 0.955 119 D HN 0.297 nan 8.370 nan 0.000 0.465 120 D N 0.405 120.775 120.400 -0.049 0.000 2.117 120 D HA -0.065 4.575 4.640 -0.000 0.000 0.198 120 D C 2.359 178.649 176.300 -0.016 0.000 0.982 120 D CA 0.358 54.358 54.000 -0.001 0.000 0.828 120 D CB -0.183 40.658 40.800 0.069 0.000 0.967 120 D HN 0.280 nan 8.370 nan 0.000 0.464 121 I N 1.319 121.852 120.570 -0.062 0.000 2.226 121 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 121 I C 2.244 178.342 176.117 -0.032 0.000 1.100 121 I CA 1.126 62.395 61.300 -0.052 0.000 1.374 121 I CB -0.283 37.647 38.000 -0.116 0.000 1.057 121 I HN -0.002 nan 8.210 nan 0.000 0.413 122 E N 1.095 121.267 120.200 -0.046 0.000 2.110 122 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 122 E C 2.048 178.638 176.600 -0.016 0.000 0.988 122 E CA 1.352 57.733 56.400 -0.031 0.000 0.804 122 E CB -0.185 29.492 29.700 -0.039 0.000 0.745 122 E HN 0.512 nan 8.360 nan 0.000 0.458 123 A N 0.669 123.480 122.820 -0.014 0.000 2.251 123 A HA -0.045 4.275 4.320 -0.000 0.000 0.209 123 A C 0.420 178.007 177.584 0.004 0.000 1.187 123 A CA 0.046 52.079 52.037 -0.005 0.000 0.823 123 A CB 0.101 19.096 19.000 -0.008 0.000 0.846 123 A HN 0.131 nan 8.150 nan 0.000 0.486 124 Q N -1.025 118.780 119.800 0.009 0.000 2.503 124 Q HA -0.190 4.150 4.340 -0.000 0.000 0.267 124 Q C -0.614 175.403 176.000 0.029 0.000 1.030 124 Q CA 1.008 56.822 55.803 0.019 0.000 1.041 124 Q CB -1.870 26.878 28.738 0.017 0.000 1.406 124 Q HN 0.818 nan 8.270 nan 0.000 0.524 125 R N 1.380 121.902 120.500 0.037 0.000 2.216 125 R HA 0.339 4.679 4.340 -0.000 0.000 0.332 125 R C -2.223 174.133 176.300 0.093 0.000 1.056 125 R CA -1.696 54.442 56.100 0.063 0.000 0.901 125 R CB 0.443 30.781 30.300 0.064 0.000 1.039 125 R HN -0.087 nan 8.270 nan 0.000 0.456 126 P HA -0.023 nan 4.420 nan 0.000 0.265 126 P C -0.913 176.440 177.300 0.087 0.000 1.193 126 P CA -0.003 63.144 63.100 0.079 0.000 0.765 126 P CB 0.839 32.572 31.700 0.055 0.000 0.823 127 V N 2.275 122.211 119.914 0.035 0.000 2.891 127 V HA 0.741 4.861 4.120 -0.000 0.000 0.304 127 V C -1.457 174.639 176.094 0.004 0.000 1.171 127 V CA -0.702 61.532 62.300 -0.110 0.000 0.943 127 V CB 1.986 33.715 31.823 -0.157 0.000 1.037 127 V HN 0.643 nan 8.190 nan 0.000 0.427 128 A N 5.319 128.091 122.820 -0.081 0.000 2.355 128 A HA 0.919 5.239 4.320 -0.000 0.000 0.324 128 A C -1.118 176.462 177.584 -0.006 0.000 1.117 128 A CA -0.607 51.410 52.037 -0.035 0.000 0.785 128 A CB 2.007 20.948 19.000 -0.098 0.000 1.254 128 A HN 1.195 nan 8.150 nan 0.000 0.453 129 V N 1.312 121.261 119.914 0.058 0.000 2.384 129 V HA 0.652 4.772 4.120 -0.000 0.000 0.287 129 V C 0.348 176.422 176.094 -0.033 0.000 1.020 129 V CA -0.292 62.048 62.300 0.066 0.000 0.850 129 V CB 1.272 33.234 31.823 0.230 0.000 0.987 129 V HN 1.172 nan 8.190 nan 0.000 0.436 130 A N 3.670 126.461 122.820 -0.049 0.000 2.273 130 A HA 0.789 5.109 4.320 -0.000 0.000 0.315 130 A C 0.071 177.627 177.584 -0.047 0.000 1.256 130 A CA -0.399 51.599 52.037 -0.064 0.000 0.851 130 A CB 0.662 19.631 19.000 -0.053 0.000 1.172 130 A HN 0.738 nan 8.150 nan 0.000 0.508 131 T N 1.820 116.354 114.554 -0.033 0.000 2.829 131 T HA 0.433 4.783 4.350 -0.000 0.000 0.280 131 T C -0.103 174.546 174.700 -0.085 0.000 0.999 131 T CA -0.475 61.587 62.100 -0.064 0.000 0.983 131 T CB 1.486 70.310 68.868 -0.073 0.000 0.968 131 T HN 0.387 nan 8.240 nan 0.000 0.446 132 V N 4.827 124.711 119.914 -0.051 0.000 2.446 132 V HA 0.120 4.240 4.120 -0.000 0.000 0.276 132 V C 1.383 177.389 176.094 -0.147 0.000 1.030 132 V CA 0.130 62.433 62.300 0.005 0.000 1.033 132 V CB -0.488 31.426 31.823 0.151 0.000 0.993 132 V HN 0.910 nan 8.190 nan 0.000 0.477 133 I N 1.609 122.051 120.570 -0.213 0.000 3.854 133 I HA 0.335 4.505 4.170 -0.000 0.000 0.312 133 I C 0.619 176.736 176.117 0.000 0.000 1.273 133 I CA 0.431 61.487 61.300 -0.406 0.000 1.298 133 I CB 0.583 38.259 38.000 -0.539 0.000 1.071 133 I HN 0.504 nan 8.210 nan 0.000 0.428 134 T N 1.956 116.550 114.554 0.067 0.000 2.991 134 T HA 0.492 4.842 4.350 -0.000 0.000 0.303 134 T C -1.342 173.459 174.700 0.169 0.000 1.015 134 T CA -0.351 61.814 62.100 0.108 0.000 1.007 134 T CB 1.650 70.554 68.868 0.059 0.000 1.034 134 T HN 0.260 nan 8.240 nan 0.000 0.446 135 H N 2.650 121.740 119.070 0.033 0.000 3.042 135 H HA 0.295 4.851 4.556 -0.000 0.000 0.346 135 H C -2.224 173.066 175.328 -0.063 0.000 1.294 135 H CA -1.393 54.634 56.048 -0.035 0.000 1.141 135 H CB 2.621 32.368 29.762 -0.025 0.000 1.872 135 H HN 0.334 nan 8.280 nan 0.000 0.541 136 P HA -0.076 nan 4.420 nan 0.000 0.216 136 P C 0.241 177.584 177.300 0.071 0.000 1.153 136 P CA 0.860 63.921 63.100 -0.066 0.000 0.844 136 P CB 0.328 31.910 31.700 -0.197 0.000 0.787 137 D N -0.149 120.375 120.400 0.207 0.000 2.352 137 D HA 0.286 4.926 4.640 -0.000 0.000 0.245 137 D C 1.163 177.548 176.300 0.142 0.000 1.224 137 D CA -0.206 53.850 54.000 0.093 0.000 0.879 137 D CB 0.922 41.681 40.800 -0.068 0.000 1.057 137 D HN -0.044 nan 8.370 nan 0.000 0.491 138 A N 3.975 126.874 122.820 0.131 0.000 2.070 138 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 138 A C 1.887 179.567 177.584 0.160 0.000 1.159 138 A CA 1.165 53.285 52.037 0.138 0.000 0.656 138 A CB -0.362 18.697 19.000 0.098 0.000 0.800 138 A HN 0.718 nan 8.150 nan 0.000 0.453 139 Q N -1.890 118.019 119.800 0.182 0.000 2.291 139 Q HA -0.205 4.135 4.340 -0.000 0.000 0.206 139 Q C 1.441 177.552 176.000 0.185 0.000 0.976 139 Q CA 1.310 57.213 55.803 0.168 0.000 0.875 139 Q CB -0.158 28.675 28.738 0.157 0.000 0.927 139 Q HN 0.919 nan 8.270 nan 0.000 0.450 140 W N 0.261 121.496 121.300 -0.109 0.000 2.518 140 W HA 0.087 4.747 4.660 -0.000 0.000 0.273 140 W C 0.237 176.717 176.519 -0.064 0.000 1.247 140 W CA -0.385 56.852 57.345 -0.179 0.000 1.288 140 W CB -0.064 29.087 29.460 -0.514 0.000 1.107 140 W HN -0.032 nan 8.180 nan 0.000 0.586 141 I N 1.347 122.060 120.570 0.237 0.000 2.742 141 I HA 0.150 4.320 4.170 -0.000 0.000 0.287 141 I C 1.550 177.804 176.117 0.227 0.000 1.186 141 I CA 1.781 63.223 61.300 0.237 0.000 1.417 141 I CB -0.213 37.943 38.000 0.261 0.000 1.377 141 I HN 0.346 nan 8.210 nan 0.000 0.556 142 G N 4.573 113.522 108.800 0.248 0.000 2.176 142 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.253 142 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.253 142 G C 0.645 175.585 174.900 0.067 0.000 0.979 142 G CA -0.419 44.843 45.100 0.270 0.000 0.641 142 G HN 0.545 nan 8.290 nan 0.000 0.530 143 R N 0.587 121.089 120.500 0.005 0.000 2.643 143 R HA 0.485 4.825 4.340 -0.000 0.000 0.270 143 R C 0.913 177.154 176.300 -0.099 0.000 1.061 143 R CA 0.600 56.647 56.100 -0.089 0.000 1.107 143 R CB 0.348 30.544 30.300 -0.172 0.000 0.999 143 R HN 0.684 nan 8.270 nan 0.000 0.460 144 R N 1.853 122.270 120.500 -0.138 0.000 2.740 144 R HA 0.491 4.831 4.340 -0.000 0.000 0.273 144 R C -1.379 174.852 176.300 -0.115 0.000 0.998 144 R CA -0.882 55.134 56.100 -0.140 0.000 0.900 144 R CB 1.270 31.431 30.300 -0.231 0.000 1.223 144 R HN 0.359 nan 8.270 nan 0.000 0.466 145 L N 2.097 123.270 121.223 -0.083 0.000 2.329 145 L HA 0.550 4.890 4.340 -0.000 0.000 0.279 145 L C -0.663 176.187 176.870 -0.033 0.000 1.014 145 L CA -1.465 53.342 54.840 -0.055 0.000 0.814 145 L CB 2.308 44.335 42.059 -0.053 0.000 1.257 145 L HN 0.410 nan 8.230 nan 0.000 0.424 146 V N 3.929 123.840 119.914 -0.005 0.000 2.347 146 V HA 0.344 4.464 4.120 -0.000 0.000 0.280 146 V C -0.025 176.034 176.094 -0.058 0.000 1.021 146 V CA -0.572 61.723 62.300 -0.009 0.000 0.847 146 V CB 1.757 33.617 31.823 0.061 0.000 0.990 146 V HN 0.412 nan 8.190 nan 0.000 0.444 147 V N 5.281 125.108 119.914 -0.144 0.000 2.384 147 V HA 0.503 4.623 4.120 -0.000 0.000 0.287 147 V C -0.353 175.573 176.094 -0.280 0.000 1.020 147 V CA -0.570 61.657 62.300 -0.121 0.000 0.850 147 V CB 1.383 33.163 31.823 -0.071 0.000 0.987 147 V HN 0.943 nan 8.190 nan 0.000 0.436 148 H N 1.392 120.471 119.070 0.014 0.000 2.713 148 H HA 0.404 4.960 4.556 -0.000 0.000 0.340 148 H C 1.321 176.654 175.328 0.009 0.000 1.271 148 H CA -0.237 55.819 56.048 0.013 0.000 1.306 148 H CB 1.164 30.932 29.762 0.010 0.000 1.839 148 H HN 0.556 nan 8.280 nan 0.000 0.627 149 T N 0.019 114.665 114.554 0.153 0.000 2.699 149 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 149 T C 0.957 175.699 174.700 0.069 0.000 1.036 149 T CA 1.944 64.093 62.100 0.081 0.000 1.147 149 T CB -0.163 68.744 68.868 0.064 0.000 0.862 149 T HN 0.774 nan 8.240 nan 0.000 0.446 150 D N 0.023 120.471 120.400 0.080 0.000 2.469 150 D HA 0.152 4.792 4.640 -0.000 0.000 0.213 150 D C 0.430 176.757 176.300 0.045 0.000 1.135 150 D CA -0.074 53.952 54.000 0.044 0.000 0.834 150 D CB 0.549 41.361 40.800 0.019 0.000 1.009 150 D HN 0.532 nan 8.370 nan 0.000 0.507 151 E N 0.022 120.275 120.200 0.088 0.000 2.390 151 E HA 0.453 4.803 4.350 -0.000 0.000 0.280 151 E C -2.225 174.451 176.600 0.127 0.000 0.992 151 E CA -0.953 55.501 56.400 0.090 0.000 0.790 151 E CB 3.058 32.795 29.700 0.061 0.000 1.248 151 E HN -0.097 nan 8.360 nan 0.000 0.447 152 V N 1.935 121.901 119.914 0.086 0.000 2.733 152 V HA 0.904 5.024 4.120 -0.000 0.000 0.306 152 V C -1.539 174.589 176.094 0.057 0.000 1.084 152 V CA 0.083 62.424 62.300 0.068 0.000 0.905 152 V CB 1.466 33.304 31.823 0.025 0.000 1.010 152 V HN 0.862 nan 8.190 nan 0.000 0.424 153 A N 4.477 127.334 122.820 0.061 0.000 2.355 153 A HA 1.059 5.379 4.320 -0.000 0.000 0.324 153 A C 0.359 177.951 177.584 0.013 0.000 1.117 153 A CA 0.077 52.140 52.037 0.044 0.000 0.785 153 A CB 1.350 20.395 19.000 0.074 0.000 1.254 153 A HN 2.733 nan 8.150 nan 0.000 0.453 154 G N -0.535 108.261 108.800 -0.006 0.000 2.592 154 G HA2 0.417 4.377 3.960 -0.000 0.000 0.684 154 G HA3 0.417 4.377 3.960 -0.000 0.000 0.684 154 G C -0.312 174.546 174.900 -0.069 0.000 1.291 154 G CA 0.029 45.107 45.100 -0.038 0.000 0.891 154 G HN 2.080 nan 8.290 nan 0.000 0.544 155 S N -1.344 114.289 115.700 -0.112 0.000 2.546 155 S HA 0.565 5.035 4.470 -0.000 0.000 0.272 155 S C 0.469 174.923 174.600 -0.242 0.000 1.140 155 S CA -0.467 57.638 58.200 -0.158 0.000 0.920 155 S CB 1.369 64.473 63.200 -0.160 0.000 1.083 155 S HN 1.087 nan 8.310 nan 0.000 0.476 156 L N 3.864 124.916 121.223 -0.284 0.000 2.492 156 L HA 0.394 4.734 4.340 -0.000 0.000 0.223 156 L C 2.027 178.320 176.870 -0.963 0.000 1.132 156 L CA 1.988 56.569 54.840 -0.431 0.000 0.850 156 L CB -0.712 41.207 42.059 -0.233 0.000 0.966 156 L HN 1.141 nan 8.230 nan 0.000 0.454 157 G N -1.514 106.843 108.800 -0.739 0.000 2.205 157 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.180 157 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.180 157 G C 0.320 174.988 174.900 -0.387 0.000 1.004 157 G CA 0.193 44.800 45.100 -0.823 0.000 0.670 157 G HN 0.506 nan 8.290 nan 0.000 0.496 158 S N -0.955 114.616 115.700 -0.215 0.000 2.535 158 S HA 0.676 5.146 4.470 -0.000 0.000 0.272 158 S C 0.861 175.458 174.600 -0.004 0.000 1.149 158 S CA 1.003 59.215 58.200 0.020 0.000 0.888 158 S CB 1.363 64.721 63.200 0.264 0.000 1.110 158 S HN 1.124 nan 8.310 nan 0.000 0.463 159 S N 2.057 117.760 115.700 0.005 0.000 2.399 159 S HA -0.087 4.383 4.470 -0.000 0.000 0.231 159 S C 1.830 176.429 174.600 -0.001 0.000 1.022 159 S CA 1.607 59.803 58.200 -0.007 0.000 0.983 159 S CB -0.488 62.712 63.200 -0.001 0.000 0.803 159 S HN 0.733 nan 8.310 nan 0.000 0.480 160 R N 0.251 120.764 120.500 0.021 0.000 2.073 160 R HA 0.058 4.398 4.340 -0.000 0.000 0.229 160 R C 2.431 178.722 176.300 -0.016 0.000 1.120 160 R CA 1.192 57.300 56.100 0.014 0.000 0.967 160 R CB -0.641 29.679 30.300 0.034 0.000 0.862 160 R HN 0.439 nan 8.270 nan 0.000 0.436 161 A N 1.507 124.336 122.820 0.014 0.000 1.877 161 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 161 A C 1.640 179.163 177.584 -0.101 0.000 1.186 161 A CA 1.955 53.968 52.037 -0.040 0.000 0.620 161 A CB -0.632 18.463 19.000 0.159 0.000 0.822 161 A HN 0.390 nan 8.150 nan 0.000 0.443 162 D N 0.178 120.537 120.400 -0.067 0.000 2.104 162 D HA -0.101 4.539 4.640 -0.000 0.000 0.194 162 D C 2.232 178.494 176.300 -0.062 0.000 0.994 162 D CA 1.668 55.624 54.000 -0.073 0.000 0.830 162 D CB -0.572 40.189 40.800 -0.064 0.000 0.959 162 D HN 0.437 nan 8.370 nan 0.000 0.452 163 A N 1.083 123.874 122.820 -0.047 0.000 1.877 163 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 163 A C 2.330 179.892 177.584 -0.037 0.000 1.186 163 A CA 2.555 54.573 52.037 -0.031 0.000 0.620 163 A CB -0.867 18.123 19.000 -0.016 0.000 0.822 163 A HN 0.252 nan 8.150 nan 0.000 0.443 164 A N -0.641 122.136 122.820 -0.071 0.000 1.858 164 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 164 A C 2.248 179.799 177.584 -0.055 0.000 1.190 164 A CA 1.892 53.889 52.037 -0.068 0.000 0.617 164 A CB -1.092 17.807 19.000 -0.169 0.000 0.827 164 A HN 0.439 nan 8.150 nan 0.000 0.443 165 V N -0.173 119.641 119.914 -0.167 0.000 2.343 165 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 165 V C 2.733 178.819 176.094 -0.013 0.000 1.051 165 V CA 2.460 64.717 62.300 -0.071 0.000 1.036 165 V CB -1.387 30.362 31.823 -0.124 0.000 0.654 165 V HN 0.610 nan 8.190 nan 0.000 0.451 166 T N -0.151 114.385 114.554 -0.030 0.000 2.652 166 T HA -0.239 4.111 4.350 -0.000 0.000 0.267 166 T C 1.614 176.315 174.700 0.001 0.000 1.039 166 T CA 2.067 64.158 62.100 -0.015 0.000 1.153 166 T CB -0.433 68.426 68.868 -0.015 0.000 0.863 166 T HN 0.513 nan 8.240 nan 0.000 0.428 167 D N 0.957 121.363 120.400 0.010 0.000 2.092 167 D HA -0.094 4.546 4.640 -0.000 0.000 0.193 167 D C 2.032 178.350 176.300 0.031 0.000 0.994 167 D CA 1.102 55.115 54.000 0.022 0.000 0.828 167 D CB -0.316 40.501 40.800 0.029 0.000 0.963 167 D HN 0.296 nan 8.370 nan 0.000 0.450 168 D N -0.171 120.262 120.400 0.055 0.000 2.178 168 D HA -0.066 4.574 4.640 -0.000 0.000 0.202 168 D C 1.941 178.256 176.300 0.024 0.000 0.974 168 D CA 1.098 55.135 54.000 0.062 0.000 0.841 168 D CB -0.378 40.500 40.800 0.131 0.000 0.953 168 D HN 0.185 nan 8.370 nan 0.000 0.478 169 A N 1.015 123.842 122.820 0.011 0.000 1.898 169 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 169 A C 2.169 179.732 177.584 -0.034 0.000 1.181 169 A CA 1.085 53.104 52.037 -0.029 0.000 0.620 169 A CB -0.385 18.590 19.000 -0.041 0.000 0.819 169 A HN 0.096 nan 8.150 nan 0.000 0.442 170 R N -0.855 119.636 120.500 -0.014 0.000 2.096 170 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 170 R C 2.356 178.653 176.300 -0.005 0.000 1.127 170 R CA 1.084 57.180 56.100 -0.007 0.000 0.968 170 R CB -0.573 29.731 30.300 0.007 0.000 0.861 170 R HN 0.544 nan 8.270 nan 0.000 0.440 171 G N 1.097 109.897 108.800 -0.000 0.000 2.418 171 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 171 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 171 G C 1.443 176.338 174.900 -0.009 0.000 1.158 171 G CA 0.377 45.479 45.100 0.003 0.000 0.771 171 G HN 0.120 nan 8.290 nan 0.000 0.545 172 L N -0.356 120.850 121.223 -0.027 0.000 2.056 172 L HA -0.005 4.334 4.340 -0.000 0.000 0.207 172 L C 2.690 179.523 176.870 -0.061 0.000 1.078 172 L CA 0.453 55.263 54.840 -0.051 0.000 0.749 172 L CB -0.462 41.547 42.059 -0.083 0.000 0.901 172 L HN 0.216 nan 8.230 nan 0.000 0.433 173 L N 0.523 121.709 121.223 -0.061 0.000 2.042 173 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 173 L C 2.622 179.474 176.870 -0.030 0.000 1.076 173 L CA 2.104 56.910 54.840 -0.057 0.000 0.749 173 L CB -0.763 41.268 42.059 -0.047 0.000 0.893 173 L HN 0.167 nan 8.230 nan 0.000 0.432 174 A N -0.886 121.926 122.820 -0.013 0.000 2.019 174 A HA -0.022 4.298 4.320 -0.000 0.000 0.219 174 A C 2.265 179.850 177.584 0.003 0.000 1.164 174 A CA 1.605 53.644 52.037 0.003 0.000 0.644 174 A CB -0.912 18.095 19.000 0.012 0.000 0.805 174 A HN 0.574 nan 8.150 nan 0.000 0.449 175 A N -2.091 120.725 122.820 -0.007 0.000 2.238 175 A HA 0.435 4.755 4.320 -0.000 0.000 0.210 175 A C 1.743 179.310 177.584 -0.029 0.000 1.179 175 A CA 1.108 53.142 52.037 -0.006 0.000 0.827 175 A CB -0.707 18.294 19.000 0.002 0.000 0.856 175 A HN 1.844 nan 8.150 nan 0.000 0.488 176 G N -0.369 108.403 108.800 -0.047 0.000 2.160 176 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.251 176 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.251 176 G C 0.174 175.016 174.900 -0.097 0.000 1.008 176 G CA 0.418 45.473 45.100 -0.075 0.000 0.724 176 G HN 0.635 nan 8.290 nan 0.000 0.514 177 R N 0.029 120.473 120.500 -0.093 0.000 2.428 177 R HA 0.626 4.965 4.340 -0.000 0.000 0.294 177 R C -0.288 175.919 176.300 -0.155 0.000 1.000 177 R CA -0.276 55.766 56.100 -0.098 0.000 0.960 177 R CB 1.374 31.637 30.300 -0.061 0.000 1.076 177 R HN 0.175 nan 8.270 nan 0.000 0.475 178 S N 1.701 117.309 115.700 -0.153 0.000 2.478 178 S HA 0.411 4.881 4.470 -0.000 0.000 0.312 178 S C -0.765 173.777 174.600 -0.096 0.000 1.094 178 S CA -0.813 57.240 58.200 -0.245 0.000 1.081 178 S CB 1.753 64.818 63.200 -0.225 0.000 1.007 178 S HN 0.518 nan 8.310 nan 0.000 0.475 179 E N 0.888 120.989 120.200 -0.165 0.000 2.423 179 E HA 0.396 4.746 4.350 -0.000 0.000 0.280 179 E C -1.581 175.084 176.600 0.109 0.000 1.030 179 E CA -0.704 55.719 56.400 0.038 0.000 0.812 179 E CB 1.807 31.494 29.700 -0.023 0.000 1.313 179 E HN 0.351 nan 8.360 nan 0.000 0.456 180 V N 3.058 123.084 119.914 0.187 0.000 2.385 180 V HA 0.307 4.427 4.120 -0.000 0.000 0.269 180 V C -0.225 175.882 176.094 0.023 0.000 1.043 180 V CA -0.315 62.077 62.300 0.154 0.000 0.906 180 V CB 0.338 32.236 31.823 0.125 0.000 0.995 180 V HN 0.419 nan 8.190 nan 0.000 0.467 181 L N 4.359 125.575 121.223 -0.012 0.000 2.322 181 L HA 0.602 4.942 4.340 -0.000 0.000 0.279 181 L C 0.301 177.004 176.870 -0.278 0.000 1.036 181 L CA -0.195 54.545 54.840 -0.167 0.000 0.807 181 L CB 1.837 43.800 42.059 -0.159 0.000 1.226 181 L HN 0.498 nan 8.230 nan 0.000 0.433 182 T N 1.257 115.538 114.554 -0.455 0.000 2.807 182 T HA 0.640 4.990 4.350 -0.000 0.000 0.279 182 T C -1.093 173.270 174.700 -0.561 0.000 0.993 182 T CA -0.326 61.571 62.100 -0.339 0.000 0.970 182 T CB 0.754 69.527 68.868 -0.158 0.000 0.950 182 T HN 0.226 nan 8.240 nan 0.000 0.441 183 Y N 0.129 120.427 120.300 -0.002 0.000 2.669 183 Y HA 0.656 5.206 4.550 -0.000 0.000 0.335 183 Y C 0.920 176.794 175.900 -0.043 0.000 1.116 183 Y CA -1.317 56.779 58.100 -0.008 0.000 1.081 183 Y CB 1.060 39.532 38.460 0.020 0.000 1.297 183 Y HN 0.764 nan 8.280 nan 0.000 0.484 184 G N 0.342 109.225 108.800 0.138 0.000 2.651 184 G HA2 0.278 4.238 3.960 -0.000 0.000 0.260 184 G HA3 0.278 4.238 3.960 -0.000 0.000 0.260 184 G C -2.095 172.784 174.900 -0.034 0.000 1.216 184 G CA -1.175 43.934 45.100 0.015 0.000 0.913 184 G HN 0.427 nan 8.290 nan 0.000 0.535 185 P HA -0.017 nan 4.420 nan 0.000 0.225 185 P C 0.607 177.819 177.300 -0.147 0.000 1.148 185 P CA 1.214 64.130 63.100 -0.307 0.000 0.779 185 P CB 0.378 31.873 31.700 -0.342 0.000 0.780 186 D N -2.074 118.302 120.400 -0.040 0.000 2.462 186 D HA 0.261 4.901 4.640 -0.000 0.000 0.221 186 D C 1.022 177.360 176.300 0.064 0.000 1.173 186 D CA 0.078 54.104 54.000 0.045 0.000 0.831 186 D CB -0.531 40.297 40.800 0.047 0.000 1.001 186 D HN -0.021 nan 8.370 nan 0.000 0.499 187 G N 1.495 110.318 108.800 0.038 0.000 2.137 187 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.237 187 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.237 187 G C 0.028 174.954 174.900 0.043 0.000 1.002 187 G CA 0.140 45.199 45.100 -0.068 0.000 0.702 187 G HN 0.405 nan 8.290 nan 0.000 0.515 188 Q N 0.567 120.426 119.800 0.098 0.000 2.304 188 Q HA 0.392 4.732 4.340 -0.000 0.000 0.260 188 Q C 0.350 176.457 176.000 0.178 0.000 0.965 188 Q CA -0.295 55.572 55.803 0.108 0.000 0.898 188 Q CB 1.135 29.908 28.738 0.057 0.000 1.196 188 Q HN 0.555 nan 8.270 nan 0.000 0.402 189 R N 1.949 122.547 120.500 0.163 0.000 2.537 189 R HA 0.103 4.443 4.340 -0.000 0.000 0.280 189 R C 0.307 176.640 176.300 0.054 0.000 1.058 189 R CA -0.072 56.110 56.100 0.137 0.000 1.057 189 R CB 0.333 30.697 30.300 0.106 0.000 0.973 189 R HN 0.803 nan 8.270 nan 0.000 0.438 190 R N -0.370 120.133 120.500 0.005 0.000 3.840 190 R HA -0.153 4.187 4.340 -0.000 0.000 0.464 190 R C 0.614 176.907 176.300 -0.012 0.000 0.986 190 R CA 0.886 56.975 56.100 -0.019 0.000 1.305 190 R CB -1.503 28.791 30.300 -0.010 0.000 1.950 190 R HN 0.933 nan 8.270 nan 0.000 0.526 191 G N 0.414 109.221 108.800 0.011 0.000 2.651 191 G HA2 0.360 4.320 3.960 -0.000 0.000 0.260 191 G HA3 0.360 4.320 3.960 -0.000 0.000 0.260 191 G C -0.324 174.566 174.900 -0.017 0.000 1.216 191 G CA -0.265 44.837 45.100 0.004 0.000 0.913 191 G HN 0.115 nan 8.290 nan 0.000 0.535 192 E N -1.999 118.180 120.200 -0.034 0.000 2.281 192 E HA 0.583 4.933 4.350 -0.000 0.000 0.262 192 E C 0.718 177.273 176.600 -0.076 0.000 0.933 192 E CA 0.382 56.753 56.400 -0.049 0.000 0.809 192 E CB 1.734 31.404 29.700 -0.049 0.000 1.242 192 E HN 0.934 nan 8.360 nan 0.000 0.418 193 G N 0.868 109.617 108.800 -0.085 0.000 2.278 193 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.210 193 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.210 193 G C -0.028 174.763 174.900 -0.181 0.000 1.000 193 G CA 0.114 45.127 45.100 -0.145 0.000 0.635 193 G HN 0.405 nan 8.290 nan 0.000 0.495 194 M N 1.609 121.147 119.600 -0.102 0.000 2.253 194 M HA 0.660 5.140 4.480 -0.000 0.000 0.314 194 M C -1.322 175.050 176.300 0.121 0.000 1.019 194 M CA -0.447 54.859 55.300 0.009 0.000 0.932 194 M CB 1.500 34.150 32.600 0.084 0.000 1.606 194 M HN 0.193 nan 8.290 nan 0.000 0.430 195 E N 3.418 123.692 120.200 0.123 0.000 2.248 195 E HA 0.607 4.957 4.350 -0.000 0.000 0.267 195 E C -1.504 175.174 176.600 0.129 0.000 0.877 195 E CA -0.967 55.496 56.400 0.105 0.000 0.759 195 E CB 3.163 32.893 29.700 0.049 0.000 1.182 195 E HN 0.454 nan 8.360 nan 0.000 0.418 196 V N 3.260 123.267 119.914 0.155 0.000 2.483 196 V HA 0.270 4.390 4.120 -0.000 0.000 0.297 196 V C -1.077 175.096 176.094 0.132 0.000 1.027 196 V CA -0.822 61.566 62.300 0.146 0.000 0.855 196 V CB 1.168 33.143 31.823 0.253 0.000 0.995 196 V HN 0.588 nan 8.190 nan 0.000 0.424 197 F N 5.991 125.891 119.950 -0.083 0.000 2.424 197 F HA 0.596 5.122 4.527 -0.000 0.000 0.356 197 F C -0.034 175.738 175.800 -0.047 0.000 1.110 197 F CA -0.528 57.426 58.000 -0.076 0.000 1.161 197 F CB 1.220 40.153 39.000 -0.111 0.000 1.115 197 F HN 0.262 nan 8.300 nan 0.000 0.507 198 V N 5.700 125.235 119.914 -0.632 0.000 2.370 198 V HA 0.299 4.419 4.120 -0.000 0.000 0.279 198 V C -0.110 175.361 176.094 -1.039 0.000 1.029 198 V CA -0.544 61.400 62.300 -0.593 0.000 0.870 198 V CB 1.129 32.769 31.823 -0.306 0.000 0.984 198 V HN 0.790 nan 8.190 nan 0.000 0.451 199 S N 4.039 119.282 115.700 -0.762 0.000 2.498 199 S HA 0.481 4.951 4.470 -0.000 0.000 0.324 199 S C -0.098 174.168 174.600 -0.556 0.000 1.071 199 S CA -0.426 57.372 58.200 -0.670 0.000 1.113 199 S CB 0.806 63.841 63.200 -0.275 0.000 0.976 199 S HN 0.721 nan 8.310 nan 0.000 0.462 200 S N 4.341 119.695 115.700 -0.577 0.000 2.480 200 S HA 0.461 4.931 4.470 -0.000 0.000 0.286 200 S C -1.318 172.912 174.600 -0.617 0.000 1.180 200 S CA -0.357 57.580 58.200 -0.439 0.000 1.075 200 S CB 0.340 63.386 63.200 -0.257 0.000 0.996 200 S HN 0.716 nan 8.310 nan 0.000 0.487 201 Y N 1.573 121.832 120.300 -0.067 0.000 2.842 201 Y HA 0.553 5.103 4.550 -0.000 0.000 0.334 201 Y C 0.352 176.226 175.900 -0.043 0.000 1.019 201 Y CA -0.717 57.353 58.100 -0.050 0.000 1.258 201 Y CB 0.449 38.880 38.460 -0.047 0.000 1.106 201 Y HN 0.721 nan 8.280 nan 0.000 0.545 202 A N 3.565 126.405 122.820 0.033 0.000 2.325 202 A HA 0.849 5.169 4.320 -0.000 0.000 0.333 202 A C -2.531 175.063 177.584 0.018 0.000 1.155 202 A CA -1.898 50.150 52.037 0.018 0.000 0.814 202 A CB 0.647 19.636 19.000 -0.018 0.000 1.206 202 A HN 0.378 nan 8.150 nan 0.000 0.482 203 P HA 0.254 nan 4.420 nan 0.000 0.272 203 P C -0.282 177.011 177.300 -0.011 0.000 1.240 203 P CA -0.419 62.688 63.100 0.012 0.000 0.791 203 P CB 0.344 32.054 31.700 0.018 0.000 0.978 204 R N 1.958 122.447 120.500 -0.018 0.000 2.523 204 R HA 0.038 4.378 4.340 -0.000 0.000 0.281 204 R C -1.720 174.562 176.300 -0.030 0.000 0.969 204 R CA -0.430 55.643 56.100 -0.045 0.000 1.093 204 R CB -0.587 29.697 30.300 -0.027 0.000 0.917 204 R HN 0.451 nan 8.270 nan 0.000 0.408 205 P HA 0.097 nan 4.420 nan 0.000 0.274 205 P C -0.988 176.423 177.300 0.185 0.000 1.237 205 P CA -0.140 62.966 63.100 0.011 0.000 0.793 205 P CB 0.811 32.452 31.700 -0.098 0.000 0.977 206 R N 1.333 121.975 120.500 0.237 0.000 2.368 206 R HA 0.548 4.888 4.340 -0.000 0.000 0.302 206 R C 0.216 176.632 176.300 0.194 0.000 1.002 206 R CA -0.669 55.555 56.100 0.206 0.000 0.929 206 R CB 1.108 31.478 30.300 0.116 0.000 1.073 206 R HN 0.546 nan 8.270 nan 0.000 0.464 207 M N 4.945 124.576 119.600 0.051 0.000 2.167 207 M HA 0.358 4.837 4.480 -0.000 0.000 0.333 207 M C -1.605 174.605 176.300 -0.150 0.000 1.030 207 M CA -0.588 54.607 55.300 -0.175 0.000 0.963 207 M CB 0.871 33.244 32.600 -0.377 0.000 1.589 207 M HN 0.481 nan 8.290 nan 0.000 0.431 208 L N 6.090 127.215 121.223 -0.163 0.000 2.287 208 L HA 0.571 4.911 4.340 -0.000 0.000 0.287 208 L C -0.927 175.645 176.870 -0.498 0.000 1.022 208 L CA -0.972 53.666 54.840 -0.337 0.000 0.814 208 L CB 1.508 43.420 42.059 -0.246 0.000 1.217 208 L HN 0.434 nan 8.230 nan 0.000 0.420 209 V N 3.899 123.443 119.914 -0.617 0.000 2.334 209 V HA 0.368 4.488 4.120 -0.000 0.000 0.281 209 V C -0.464 175.264 176.094 -0.610 0.000 1.016 209 V CA -0.286 61.732 62.300 -0.470 0.000 0.832 209 V CB 1.086 32.682 31.823 -0.379 0.000 0.999 209 V HN 0.375 nan 8.190 nan 0.000 0.439 210 F N 2.802 122.689 119.950 -0.104 0.000 2.385 210 F HA 0.741 5.268 4.527 -0.000 0.000 0.360 210 F C 0.862 176.587 175.800 -0.126 0.000 1.122 210 F CA -0.459 57.471 58.000 -0.117 0.000 1.090 210 F CB 1.670 40.640 39.000 -0.050 0.000 1.150 210 F HN 0.688 nan 8.300 nan 0.000 0.472 211 G N 2.106 110.879 108.800 -0.045 0.000 2.992 211 G HA2 0.247 4.207 3.960 -0.000 0.000 0.677 211 G HA3 0.247 4.207 3.960 -0.000 0.000 0.677 211 G C -0.316 174.521 174.900 -0.104 0.000 1.191 211 G CA -0.665 44.376 45.100 -0.098 0.000 1.178 211 G HN 1.056 nan 8.290 nan 0.000 0.506 212 A N 3.267 126.029 122.820 -0.097 0.000 3.117 212 A HA 0.609 4.929 4.320 -0.000 0.000 0.255 212 A C 1.281 179.115 177.584 0.417 0.000 1.583 212 A CA 0.290 52.348 52.037 0.035 0.000 1.234 212 A CB -0.849 18.193 19.000 0.070 0.000 1.076 212 A HN 1.700 nan 8.150 nan 0.000 0.653 213 I N -3.807 116.941 120.570 0.297 0.000 3.156 213 I HA 0.332 4.501 4.170 -0.000 0.000 0.306 213 I C 0.543 176.907 176.117 0.411 0.000 1.048 213 I CA -0.754 60.776 61.300 0.383 0.000 1.207 213 I CB 0.458 38.606 38.000 0.247 0.000 1.456 213 I HN 0.058 nan 8.210 nan 0.000 0.616 214 D N 1.159 121.742 120.400 0.305 0.000 2.144 214 D HA -0.189 4.451 4.640 -0.000 0.000 0.199 214 D C 1.528 177.994 176.300 0.277 0.000 0.984 214 D CA 1.549 55.677 54.000 0.213 0.000 0.834 214 D CB -0.327 40.545 40.800 0.121 0.000 0.955 214 D HN 0.667 nan 8.370 nan 0.000 0.465 215 F N 1.725 121.756 119.950 0.135 0.000 2.250 215 F HA -0.162 4.364 4.527 -0.000 0.000 0.301 215 F C 2.117 177.986 175.800 0.116 0.000 1.077 215 F CA 1.039 59.101 58.000 0.102 0.000 1.348 215 F CB -0.385 38.661 39.000 0.075 0.000 1.040 215 F HN -0.047 nan 8.300 nan 0.000 0.509 216 A N 0.597 123.421 122.820 0.007 0.000 1.958 216 A HA -0.189 4.131 4.320 -0.000 0.000 0.221 216 A C 2.511 180.060 177.584 -0.058 0.000 1.178 216 A CA 2.094 54.049 52.037 -0.137 0.000 0.642 216 A CB -1.601 17.291 19.000 -0.179 0.000 0.816 216 A HN 0.541 nan 8.150 nan 0.000 0.453 217 A N -0.267 122.695 122.820 0.237 0.000 1.883 217 A HA 0.117 4.437 4.320 -0.000 0.000 0.217 217 A C 2.537 180.119 177.584 -0.002 0.000 1.186 217 A CA 2.288 54.450 52.037 0.208 0.000 0.624 217 A CB -1.074 18.022 19.000 0.161 0.000 0.822 217 A HN 1.153 nan 8.150 nan 0.000 0.444 218 A N -0.593 122.172 122.820 -0.092 0.000 1.902 218 A HA 0.002 4.321 4.320 -0.000 0.000 0.217 218 A C 2.235 179.682 177.584 -0.229 0.000 1.181 218 A CA 1.806 53.764 52.037 -0.132 0.000 0.623 218 A CB -0.987 17.976 19.000 -0.062 0.000 0.818 218 A HN 0.418 nan 8.150 nan 0.000 0.443 219 V N -0.090 119.558 119.914 -0.443 0.000 2.287 219 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 219 V C 3.036 179.006 176.094 -0.207 0.000 1.053 219 V CA 2.047 64.127 62.300 -0.367 0.000 1.027 219 V CB -1.275 30.263 31.823 -0.475 0.000 0.646 219 V HN 0.614 nan 8.190 nan 0.000 0.447 220 A N -0.909 121.807 122.820 -0.173 0.000 1.969 220 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 220 A C 2.182 179.746 177.584 -0.032 0.000 1.169 220 A CA 1.687 53.662 52.037 -0.103 0.000 0.635 220 A CB -0.423 18.522 19.000 -0.092 0.000 0.810 220 A HN 0.641 nan 8.150 nan 0.000 0.445 221 Q N -0.762 119.025 119.800 -0.021 0.000 2.084 221 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 221 Q C 2.265 178.295 176.000 0.050 0.000 0.978 221 Q CA 1.423 57.237 55.803 0.019 0.000 0.844 221 Q CB -0.184 28.556 28.738 0.003 0.000 0.898 221 Q HN 0.622 nan 8.270 nan 0.000 0.426 222 Q N -0.298 119.505 119.800 0.004 0.000 2.079 222 Q HA -0.105 4.235 4.340 -0.000 0.000 0.200 222 Q C 2.221 178.292 176.000 0.119 0.000 0.974 222 Q CA 1.563 57.392 55.803 0.044 0.000 0.840 222 Q CB -0.530 28.191 28.738 -0.028 0.000 0.898 222 Q HN 0.497 nan 8.270 nan 0.000 0.430 223 G N 1.062 109.886 108.800 0.041 0.000 2.446 223 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 223 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 223 G C 1.597 176.618 174.900 0.201 0.000 1.168 223 G CA 1.462 46.612 45.100 0.084 0.000 0.771 223 G HN 0.458 nan 8.290 nan 0.000 0.551 224 A N 0.417 123.315 122.820 0.130 0.000 1.883 224 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 224 A C 2.213 179.881 177.584 0.140 0.000 1.186 224 A CA 1.728 53.836 52.037 0.118 0.000 0.624 224 A CB -0.660 18.392 19.000 0.087 0.000 0.822 224 A HN 0.445 nan 8.150 nan 0.000 0.444 225 F N 0.407 120.373 119.950 0.027 0.000 2.126 225 F HA -0.128 4.399 4.527 -0.000 0.000 0.299 225 F C 1.671 177.485 175.800 0.023 0.000 1.096 225 F CA 1.694 59.705 58.000 0.018 0.000 1.255 225 F CB -0.110 38.897 39.000 0.011 0.000 0.997 225 F HN 0.125 nan 8.300 nan 0.000 0.479 226 L N -0.276 121.049 121.223 0.169 0.000 2.610 226 L HA 0.160 4.500 4.340 -0.000 0.000 0.232 226 L C 1.660 178.482 176.870 -0.081 0.000 1.149 226 L CA 0.724 55.607 54.840 0.071 0.000 0.872 226 L CB -0.863 41.353 42.059 0.261 0.000 0.992 226 L HN 0.500 nan 8.230 nan 0.000 0.447 227 G N -1.524 107.232 108.800 -0.074 0.000 2.157 227 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.239 227 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.239 227 G C -0.025 174.767 174.900 -0.180 0.000 0.982 227 G CA -0.514 44.492 45.100 -0.157 0.000 0.650 227 G HN 0.236 nan 8.290 nan 0.000 0.527 228 Y N 0.244 120.525 120.300 -0.032 0.000 2.304 228 Y HA 0.544 5.094 4.550 -0.000 0.000 0.327 228 Y C 1.179 177.064 175.900 -0.025 0.000 1.209 228 Y CA -0.363 57.720 58.100 -0.027 0.000 1.299 228 Y CB 0.673 39.114 38.460 -0.031 0.000 1.249 228 Y HN 0.192 nan 8.280 nan 0.000 0.519 229 R N 2.017 122.606 120.500 0.149 0.000 2.234 229 R HA 0.487 4.827 4.340 -0.000 0.000 0.324 229 R C -1.709 174.633 176.300 0.070 0.000 1.054 229 R CA -0.341 55.808 56.100 0.082 0.000 0.912 229 R CB 0.302 30.635 30.300 0.055 0.000 1.030 229 R HN 0.537 nan 8.270 nan 0.000 0.455 230 V N 4.392 124.318 119.914 0.020 0.000 2.394 230 V HA 0.281 4.401 4.120 -0.000 0.000 0.282 230 V C -0.120 175.918 176.094 -0.094 0.000 1.031 230 V CA -0.526 61.744 62.300 -0.049 0.000 0.881 230 V CB 1.801 33.582 31.823 -0.070 0.000 0.982 230 V HN 0.809 nan 8.190 nan 0.000 0.451 231 T N 4.623 119.089 114.554 -0.147 0.000 2.758 231 T HA 0.519 4.869 4.350 -0.000 0.000 0.285 231 T C -0.228 174.251 174.700 -0.368 0.000 0.981 231 T CA -0.362 61.609 62.100 -0.214 0.000 0.965 231 T CB 1.471 70.240 68.868 -0.164 0.000 0.927 231 T HN 0.340 nan 8.240 nan 0.000 0.448 232 V N 2.909 122.583 119.914 -0.399 0.000 2.439 232 V HA 0.523 4.643 4.120 -0.000 0.000 0.282 232 V C 0.122 175.928 176.094 -0.479 0.000 1.039 232 V CA -0.754 61.233 62.300 -0.522 0.000 0.913 232 V CB 1.247 32.636 31.823 -0.724 0.000 0.983 232 V HN 1.087 nan 8.190 nan 0.000 0.460 233 C N 4.995 124.005 119.300 -0.483 0.000 2.535 233 C HA 0.729 5.189 4.460 -0.000 0.000 0.319 233 C C -1.329 173.536 174.990 -0.208 0.000 1.171 233 C CA -0.314 58.490 59.018 -0.356 0.000 1.394 233 C CB 0.671 28.181 27.740 -0.384 0.000 1.990 233 C HN 1.028 nan 8.230 nan 0.000 0.466 234 D N 2.867 123.141 120.400 -0.209 0.000 2.859 234 D HA 0.430 5.070 4.640 -0.000 0.000 0.223 234 D C 0.447 176.560 176.300 -0.312 0.000 1.218 234 D CA -0.028 53.806 54.000 -0.276 0.000 0.850 234 D CB 2.545 43.219 40.800 -0.211 0.000 1.656 234 D HN 0.702 nan 8.370 nan 0.000 0.484 235 A N 3.283 125.777 122.820 -0.544 0.000 2.172 235 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 235 A C 0.954 178.366 177.584 -0.287 0.000 1.154 235 A CA 0.770 52.510 52.037 -0.496 0.000 0.701 235 A CB -0.010 18.464 19.000 -0.876 0.000 0.789 235 A HN 0.416 nan 8.150 nan 0.000 0.465 236 R N -0.028 120.330 120.500 -0.236 0.000 2.204 236 R HA 0.293 4.632 4.340 -0.000 0.000 0.341 236 R C -2.088 174.253 176.300 0.069 0.000 1.035 236 R CA -1.899 54.172 56.100 -0.048 0.000 0.887 236 R CB 0.712 30.996 30.300 -0.026 0.000 1.114 236 R HN 0.102 nan 8.270 nan 0.000 0.473 237 P HA -0.171 nan 4.420 nan 0.000 0.219 237 P C 1.042 178.386 177.300 0.073 0.000 1.146 237 P CA 0.858 63.989 63.100 0.051 0.000 0.808 237 P CB 0.294 32.015 31.700 0.034 0.000 0.779 238 V N -2.083 117.892 119.914 0.102 0.000 2.548 238 V HA -0.177 3.943 4.120 -0.000 0.000 0.249 238 V C 2.008 178.073 176.094 -0.048 0.000 1.055 238 V CA 1.602 63.907 62.300 0.009 0.000 1.065 238 V CB -1.141 30.664 31.823 -0.031 0.000 0.681 238 V HN -0.012 nan 8.190 nan 0.000 0.462 239 F N 0.746 120.700 119.950 0.006 0.000 2.147 239 F HA 0.302 4.829 4.527 -0.000 0.000 0.291 239 F C 1.815 177.698 175.800 0.138 0.000 1.093 239 F CA 0.717 58.748 58.000 0.052 0.000 1.263 239 F CB -0.526 38.491 39.000 0.029 0.000 1.036 239 F HN 0.010 nan 8.300 nan 0.000 0.481 240 A N 0.646 123.625 122.820 0.265 0.000 2.805 240 A HA 0.463 4.783 4.320 -0.000 0.000 0.301 240 A C -0.111 177.558 177.584 0.142 0.000 1.557 240 A CA 0.368 52.509 52.037 0.173 0.000 1.254 240 A CB -0.849 18.156 19.000 0.009 0.000 1.114 240 A HN 0.163 nan 8.150 nan 0.000 0.553 241 T N 1.133 115.818 114.554 0.218 0.000 2.893 241 T HA 0.335 4.685 4.350 -0.000 0.000 0.293 241 T C 1.424 176.206 174.700 0.137 0.000 1.027 241 T CA -0.097 62.068 62.100 0.107 0.000 0.988 241 T CB 1.623 70.504 68.868 0.023 0.000 1.043 241 T HN 0.507 nan 8.240 nan 0.000 0.461 242 T N 2.017 116.613 114.554 0.070 0.000 2.788 242 T HA -0.090 4.259 4.350 -0.000 0.000 0.268 242 T C 2.242 176.954 174.700 0.019 0.000 1.044 242 T CA 1.316 63.452 62.100 0.060 0.000 1.139 242 T CB -0.240 68.644 68.868 0.027 0.000 0.867 242 T HN 0.684 nan 8.240 nan 0.000 0.454 243 A N 2.101 124.905 122.820 -0.027 0.000 1.877 243 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 243 A C 2.410 179.900 177.584 -0.156 0.000 1.186 243 A CA 1.297 53.290 52.037 -0.074 0.000 0.620 243 A CB -0.474 18.481 19.000 -0.076 0.000 0.822 243 A HN 0.429 nan 8.150 nan 0.000 0.443 244 R N -1.891 118.456 120.500 -0.256 0.000 2.148 244 R HA -0.012 4.328 4.340 -0.000 0.000 0.227 244 R C -0.526 175.222 176.300 -0.920 0.000 1.103 244 R CA 0.808 56.551 56.100 -0.594 0.000 0.983 244 R CB -0.139 29.711 30.300 -0.750 0.000 0.874 244 R HN 0.535 nan 8.270 nan 0.000 0.451 245 F N -0.114 119.813 119.950 -0.038 0.000 2.550 245 F HA 0.339 4.866 4.527 -0.000 0.000 0.348 245 F C -1.968 173.810 175.800 -0.036 0.000 1.219 245 F CA -2.479 55.496 58.000 -0.041 0.000 1.203 245 F CB 1.651 40.620 39.000 -0.053 0.000 1.436 245 F HN -0.205 nan 8.300 nan 0.000 0.541 246 P HA -0.070 nan 4.420 nan 0.000 0.229 246 P C 1.637 178.963 177.300 0.043 0.000 1.160 246 P CA 1.095 64.214 63.100 0.032 0.000 0.777 246 P CB 0.188 31.886 31.700 -0.004 0.000 0.814 247 T N -3.801 110.788 114.554 0.059 0.000 3.044 247 T HA 0.355 4.705 4.350 -0.000 0.000 0.250 247 T C 0.900 175.627 174.700 0.044 0.000 1.081 247 T CA -0.154 61.974 62.100 0.047 0.000 1.040 247 T CB -0.613 68.281 68.868 0.043 0.000 0.962 247 T HN -0.007 nan 8.240 nan 0.000 0.506 248 A N 1.693 124.548 122.820 0.058 0.000 2.477 248 A HA 0.300 4.620 4.320 -0.000 0.000 0.246 248 A C 1.163 178.751 177.584 0.006 0.000 1.078 248 A CA 0.198 52.243 52.037 0.012 0.000 0.770 248 A CB -0.174 18.810 19.000 -0.027 0.000 1.011 248 A HN 0.497 nan 8.150 nan 0.000 0.494 249 D N 0.888 121.286 120.400 -0.005 0.000 2.182 249 D HA -0.120 4.520 4.640 -0.000 0.000 0.201 249 D C 0.594 176.889 176.300 -0.007 0.000 0.986 249 D CA 2.058 56.059 54.000 0.000 0.000 0.847 249 D CB 0.280 41.083 40.800 0.005 0.000 0.942 249 D HN 0.717 nan 8.370 nan 0.000 0.467 250 E N -1.190 118.991 120.200 -0.032 0.000 2.363 250 E HA 0.411 4.761 4.350 -0.000 0.000 0.281 250 E C -1.935 174.606 176.600 -0.098 0.000 0.953 250 E CA -0.804 55.569 56.400 -0.045 0.000 0.778 250 E CB 1.945 31.626 29.700 -0.031 0.000 1.220 250 E HN -0.161 nan 8.360 nan 0.000 0.431 251 V N 4.251 124.114 119.914 -0.085 0.000 2.447 251 V HA 0.408 4.528 4.120 -0.000 0.000 0.292 251 V C -0.317 175.706 176.094 -0.119 0.000 1.021 251 V CA -0.725 61.507 62.300 -0.114 0.000 0.850 251 V CB 1.351 33.165 31.823 -0.014 0.000 1.005 251 V HN 0.513 nan 8.190 nan 0.000 0.426 252 V N 3.251 123.042 119.914 -0.206 0.000 2.715 252 V HA 0.822 4.942 4.120 -0.000 0.000 0.310 252 V C -0.502 175.494 176.094 -0.163 0.000 1.054 252 V CA -0.815 61.370 62.300 -0.192 0.000 0.928 252 V CB 2.127 33.755 31.823 -0.324 0.000 1.007 252 V HN 0.425 nan 8.190 nan 0.000 0.437 253 V N 3.538 123.399 119.914 -0.089 0.000 2.347 253 V HA 0.720 4.840 4.120 -0.000 0.000 0.280 253 V C -0.516 175.554 176.094 -0.040 0.000 1.021 253 V CA 0.196 62.454 62.300 -0.070 0.000 0.847 253 V CB 0.751 32.557 31.823 -0.029 0.000 0.990 253 V HN 1.132 nan 8.190 nan 0.000 0.444 254 D N 2.851 123.218 120.400 -0.056 0.000 2.648 254 D HA 0.262 4.902 4.640 -0.000 0.000 0.244 254 D C -1.385 174.932 176.300 0.027 0.000 1.244 254 D CA -0.660 53.371 54.000 0.053 0.000 0.772 254 D CB 1.455 42.324 40.800 0.115 0.000 1.379 254 D HN 0.286 nan 8.370 nan 0.000 0.428 255 W N 2.611 123.887 121.300 -0.040 0.000 2.397 255 W HA 0.210 4.870 4.660 0.000 0.000 0.327 255 W C -1.362 175.100 176.519 -0.094 0.000 1.421 255 W CA -0.991 56.320 57.345 -0.057 0.000 1.288 255 W CB 0.099 29.487 29.460 -0.121 0.000 1.312 255 W HN 0.377 nan 8.180 nan 0.000 0.559 256 P HA -0.341 nan 4.420 nan 0.000 0.216 256 P C 1.709 178.943 177.300 -0.111 0.000 1.157 256 P CA 2.623 65.708 63.100 -0.025 0.000 0.880 256 P CB -0.103 31.489 31.700 -0.180 0.000 0.791 257 H N -1.202 117.884 119.070 0.026 0.000 2.423 257 H HA 0.054 4.610 4.556 -0.000 0.000 0.297 257 H C 1.941 177.293 175.328 0.040 0.000 1.075 257 H CA 1.031 57.070 56.048 -0.014 0.000 1.342 257 H CB -0.720 29.057 29.762 0.025 0.000 1.395 257 H HN 0.081 nan 8.280 nan 0.000 0.530 258 R N -0.288 119.936 120.500 -0.460 0.000 2.075 258 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 258 R C 2.227 178.531 176.300 0.006 0.000 1.126 258 R CA 1.459 57.431 56.100 -0.213 0.000 0.963 258 R CB -0.355 29.817 30.300 -0.213 0.000 0.858 258 R HN 0.318 nan 8.270 nan 0.000 0.435 259 Y N 0.917 121.209 120.300 -0.014 0.000 2.163 259 Y HA -0.226 4.324 4.550 -0.000 0.000 0.288 259 Y C 2.034 177.990 175.900 0.095 0.000 1.136 259 Y CA 1.324 59.470 58.100 0.076 0.000 1.147 259 Y CB -0.366 38.202 38.460 0.179 0.000 0.987 259 Y HN -0.019 nan 8.280 nan 0.000 0.509 260 L N 0.674 121.977 121.223 0.134 0.000 2.012 260 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 260 L C 2.449 179.296 176.870 -0.037 0.000 1.073 260 L CA 2.288 57.164 54.840 0.060 0.000 0.748 260 L CB -1.405 40.659 42.059 0.008 0.000 0.891 260 L HN 0.297 nan 8.230 nan 0.000 0.431 261 A N -0.872 121.931 122.820 -0.028 0.000 1.933 261 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 261 A C 2.432 179.980 177.584 -0.060 0.000 1.175 261 A CA 1.725 53.746 52.037 -0.025 0.000 0.628 261 A CB -1.070 17.931 19.000 0.002 0.000 0.814 261 A HN 0.567 nan 8.150 nan 0.000 0.444 262 A N -0.973 121.786 122.820 -0.101 0.000 1.902 262 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 262 A C 2.099 179.584 177.584 -0.165 0.000 1.181 262 A CA 1.695 53.655 52.037 -0.128 0.000 0.623 262 A CB -0.453 18.460 19.000 -0.144 0.000 0.818 262 A HN 0.469 nan 8.150 nan 0.000 0.443 263 Q N -0.139 119.508 119.800 -0.256 0.000 2.084 263 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 263 Q C 2.393 178.342 176.000 -0.086 0.000 0.978 263 Q CA 1.759 57.442 55.803 -0.200 0.000 0.844 263 Q CB -1.059 27.546 28.738 -0.221 0.000 0.898 263 Q HN 0.650 nan 8.270 nan 0.000 0.426 264 A N 1.082 123.867 122.820 -0.059 0.000 1.858 264 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 264 A C 2.145 179.715 177.584 -0.025 0.000 1.190 264 A CA 1.902 53.925 52.037 -0.024 0.000 0.617 264 A CB -0.551 18.442 19.000 -0.011 0.000 0.827 264 A HN 0.356 nan 8.150 nan 0.000 0.443 265 E N 0.407 120.587 120.200 -0.033 0.000 2.110 265 E HA -0.073 4.277 4.350 -0.000 0.000 0.193 265 E C 1.754 178.338 176.600 -0.027 0.000 0.988 265 E CA 1.586 57.970 56.400 -0.027 0.000 0.804 265 E CB -0.446 29.237 29.700 -0.028 0.000 0.745 265 E HN 0.472 nan 8.360 nan 0.000 0.458 266 A N -0.391 122.406 122.820 -0.038 0.000 2.206 266 A HA 0.286 4.606 4.320 -0.000 0.000 0.211 266 A C 1.750 179.322 177.584 -0.020 0.000 1.158 266 A CA 0.890 52.908 52.037 -0.032 0.000 0.761 266 A CB -0.809 18.164 19.000 -0.045 0.000 0.801 266 A HN 0.538 nan 8.150 nan 0.000 0.473 267 G N -1.729 107.061 108.800 -0.017 0.000 2.221 267 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.265 267 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.265 267 G C 0.692 175.591 174.900 -0.001 0.000 1.041 267 G CA 0.448 45.545 45.100 -0.004 0.000 0.807 267 G HN 1.498 nan 8.290 nan 0.000 0.502 268 A N -0.531 122.282 122.820 -0.012 0.000 2.379 268 A HA 0.670 4.990 4.320 -0.000 0.000 0.236 268 A C 0.942 178.534 177.584 0.014 0.000 1.272 268 A CA 0.788 52.824 52.037 -0.003 0.000 0.886 268 A CB -0.189 18.798 19.000 -0.022 0.000 0.962 268 A HN 1.525 nan 8.150 nan 0.000 0.504 269 I N -2.247 118.335 120.570 0.020 0.000 2.582 269 I HA 0.733 4.903 4.170 -0.000 0.000 0.292 269 I C -1.249 174.894 176.117 0.043 0.000 1.066 269 I CA -1.078 60.248 61.300 0.042 0.000 1.053 269 I CB 2.271 40.301 38.000 0.050 0.000 1.241 269 I HN 0.107 nan 8.210 nan 0.000 0.421 270 D N 4.537 124.969 120.400 0.054 0.000 2.712 270 D HA 0.581 5.221 4.640 -0.000 0.000 0.252 270 D C 0.886 177.222 176.300 0.060 0.000 1.123 270 D CA -0.412 53.617 54.000 0.049 0.000 1.109 270 D CB 1.183 42.008 40.800 0.043 0.000 1.313 270 D HN 0.559 nan 8.370 nan 0.000 0.629 271 A N -0.950 121.902 122.820 0.054 0.000 2.172 271 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 271 A C 1.654 179.284 177.584 0.076 0.000 1.154 271 A CA 0.863 52.936 52.037 0.060 0.000 0.701 271 A CB -0.712 18.318 19.000 0.049 0.000 0.789 271 A HN 0.509 nan 8.150 nan 0.000 0.465 272 R N -0.738 119.812 120.500 0.083 0.000 2.334 272 R HA 0.100 4.440 4.340 -0.000 0.000 0.216 272 R C -0.296 176.113 176.300 0.183 0.000 0.905 272 R CA 0.157 56.327 56.100 0.116 0.000 1.064 272 R CB -0.787 29.560 30.300 0.078 0.000 1.046 272 R HN 0.220 nan 8.270 nan 0.000 0.508 273 T N 1.933 116.575 114.554 0.146 0.000 2.946 273 T HA 0.120 4.470 4.350 -0.000 0.000 0.311 273 T C -0.131 174.652 174.700 0.138 0.000 1.063 273 T CA 0.257 62.446 62.100 0.149 0.000 1.139 273 T CB 1.588 70.525 68.868 0.114 0.000 0.994 273 T HN -0.115 nan 8.240 nan 0.000 0.547 274 V N 4.305 124.270 119.914 0.084 0.000 2.483 274 V HA 0.405 4.525 4.120 -0.000 0.000 0.297 274 V C -0.268 175.861 176.094 0.058 0.000 1.027 274 V CA -0.687 61.643 62.300 0.050 0.000 0.855 274 V CB 2.042 33.713 31.823 -0.254 0.000 0.995 274 V HN 0.695 nan 8.190 nan 0.000 0.424 275 V N 4.294 124.302 119.914 0.157 0.000 2.417 275 V HA 0.435 4.555 4.120 -0.000 0.000 0.291 275 V C -0.264 175.932 176.094 0.171 0.000 1.024 275 V CA -0.429 61.972 62.300 0.169 0.000 0.861 275 V CB 1.687 33.650 31.823 0.232 0.000 0.985 275 V HN 0.954 nan 8.190 nan 0.000 0.436 276 C N 4.937 124.311 119.300 0.123 0.000 2.319 276 C HA 0.620 5.080 4.460 -0.000 0.000 0.323 276 C C 0.188 175.275 174.990 0.162 0.000 1.277 276 C CA -0.812 58.280 59.018 0.124 0.000 1.517 276 C CB 1.111 28.876 27.740 0.042 0.000 2.206 276 C HN 0.627 nan 8.230 nan 0.000 0.486 277 V N 5.785 125.800 119.914 0.168 0.000 2.311 277 V HA 0.250 4.370 4.120 -0.000 0.000 0.275 277 V C 0.414 176.601 176.094 0.155 0.000 1.022 277 V CA 0.063 62.474 62.300 0.184 0.000 0.830 277 V CB 0.955 32.866 31.823 0.147 0.000 1.012 277 V HN 0.827 nan 8.190 nan 0.000 0.452 278 L N 3.512 124.819 121.223 0.141 0.000 2.818 278 L HA 0.290 4.630 4.340 -0.000 0.000 0.243 278 L C 0.818 177.752 176.870 0.107 0.000 1.185 278 L CA 0.345 55.275 54.840 0.150 0.000 0.988 278 L CB 0.491 42.639 42.059 0.148 0.000 1.292 278 L HN 0.682 nan 8.230 nan 0.000 0.519 279 T N -1.102 113.504 114.554 0.087 0.000 2.885 279 T HA 0.313 4.663 4.350 -0.000 0.000 0.285 279 T C 0.308 175.052 174.700 0.074 0.000 1.019 279 T CA -0.448 61.658 62.100 0.011 0.000 1.010 279 T CB 1.036 69.906 68.868 0.005 0.000 1.022 279 T HN 0.394 nan 8.240 nan 0.000 0.466 280 H N 1.797 120.911 119.070 0.072 0.000 2.510 280 H HA 0.287 4.843 4.556 -0.000 0.000 0.266 280 H C -0.554 174.806 175.328 0.053 0.000 1.146 280 H CA -0.626 55.458 56.048 0.060 0.000 0.993 280 H CB 0.105 29.894 29.762 0.045 0.000 1.727 280 H HN 0.426 nan 8.280 nan 0.000 0.590 281 D N 3.024 123.400 120.400 -0.041 0.000 2.339 281 D HA 0.090 4.730 4.640 -0.000 0.000 0.256 281 D C -1.601 174.700 176.300 0.002 0.000 1.214 281 D CA -2.297 51.693 54.000 -0.016 0.000 0.877 281 D CB 1.988 42.814 40.800 0.044 0.000 1.111 281 D HN 0.104 nan 8.370 nan 0.000 0.478 282 P HA -0.143 nan 4.420 nan 0.000 0.219 282 P C 1.207 178.466 177.300 -0.069 0.000 1.146 282 P CA 1.023 64.111 63.100 -0.020 0.000 0.808 282 P CB 0.236 31.924 31.700 -0.021 0.000 0.779 283 K N -1.389 118.892 120.400 -0.197 0.000 2.152 283 K HA -0.137 4.182 4.320 -0.000 0.000 0.206 283 K C 1.183 177.660 176.600 -0.206 0.000 1.048 283 K CA 1.473 57.578 56.287 -0.303 0.000 0.933 283 K CB -0.203 31.892 32.500 -0.675 0.000 0.721 283 K HN 0.092 nan 8.250 nan 0.000 0.447 284 F N 0.501 120.509 119.950 0.097 0.000 2.514 284 F HA 0.020 4.547 4.527 -0.000 0.000 0.281 284 F C 2.075 177.922 175.800 0.078 0.000 1.060 284 F CA 0.355 58.428 58.000 0.123 0.000 1.397 284 F CB -0.565 38.430 39.000 -0.008 0.000 1.129 284 F HN 0.096 nan 8.300 nan 0.000 0.620 285 D N 0.517 121.043 120.400 0.210 0.000 2.149 285 D HA -0.097 4.543 4.640 -0.000 0.000 0.201 285 D C 2.011 178.349 176.300 0.064 0.000 0.972 285 D CA 1.195 55.270 54.000 0.124 0.000 0.835 285 D CB -0.922 39.948 40.800 0.116 0.000 0.966 285 D HN 0.172 nan 8.370 nan 0.000 0.476 286 V N 1.701 121.637 119.914 0.038 0.000 2.270 286 V HA -0.108 4.012 4.120 -0.000 0.000 0.245 286 V C -0.479 175.591 176.094 -0.040 0.000 1.043 286 V CA 2.031 64.328 62.300 -0.005 0.000 1.014 286 V CB -1.244 30.567 31.823 -0.020 0.000 0.645 286 V HN 0.215 nan 8.190 nan 0.000 0.447 287 P HA -0.176 nan 4.420 nan 0.000 0.215 287 P C 1.942 179.189 177.300 -0.089 0.000 1.153 287 P CA 1.368 64.339 63.100 -0.215 0.000 0.853 287 P CB -0.133 31.236 31.700 -0.552 0.000 0.788 288 L N -0.595 120.642 121.223 0.022 0.000 1.989 288 L HA -0.148 4.192 4.340 -0.000 0.000 0.211 288 L C 2.384 179.228 176.870 -0.043 0.000 1.071 288 L CA 1.881 56.717 54.840 -0.007 0.000 0.749 288 L CB -1.498 40.516 42.059 -0.075 0.000 0.890 288 L HN -0.156 nan 8.230 nan 0.000 0.431 289 L N -1.004 120.205 121.223 -0.024 0.000 2.217 289 L HA -0.108 4.232 4.340 -0.000 0.000 0.211 289 L C 2.457 179.315 176.870 -0.020 0.000 1.107 289 L CA 0.704 55.533 54.840 -0.018 0.000 0.783 289 L CB -0.546 41.511 42.059 -0.003 0.000 0.919 289 L HN 0.353 nan 8.230 nan 0.000 0.442 290 E N -0.134 120.048 120.200 -0.030 0.000 2.085 290 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 290 E C 2.255 178.842 176.600 -0.022 0.000 0.994 290 E CA 1.516 57.896 56.400 -0.033 0.000 0.801 290 E CB -0.041 29.625 29.700 -0.056 0.000 0.743 290 E HN 0.286 nan 8.360 nan 0.000 0.453 291 V N 1.061 120.966 119.914 -0.015 0.000 2.283 291 V HA -0.237 3.883 4.120 -0.000 0.000 0.243 291 V C 2.299 178.391 176.094 -0.002 0.000 1.039 291 V CA 1.838 64.137 62.300 -0.002 0.000 1.016 291 V CB -0.688 31.145 31.823 0.016 0.000 0.650 291 V HN 0.311 nan 8.190 nan 0.000 0.449 292 A N -0.117 122.698 122.820 -0.009 0.000 1.877 292 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 292 A C 2.097 179.684 177.584 0.005 0.000 1.186 292 A CA 1.733 53.773 52.037 0.005 0.000 0.620 292 A CB -0.663 18.340 19.000 0.004 0.000 0.822 292 A HN 0.514 nan 8.150 nan 0.000 0.443 293 L N -1.479 119.742 121.223 -0.004 0.000 2.549 293 L HA -0.036 4.304 4.340 -0.000 0.000 0.229 293 L C 2.199 179.069 176.870 -0.001 0.000 1.158 293 L CA 0.677 55.514 54.840 -0.005 0.000 0.842 293 L CB -0.275 41.779 42.059 -0.009 0.000 0.952 293 L HN 0.320 nan 8.230 nan 0.000 0.452 294 R N -0.878 119.622 120.500 0.000 0.000 2.437 294 R HA 0.277 4.617 4.340 -0.000 0.000 0.257 294 R C 0.148 176.452 176.300 0.007 0.000 0.927 294 R CA -0.264 55.837 56.100 0.002 0.000 1.078 294 R CB 0.479 30.777 30.300 -0.003 0.000 1.161 294 R HN 0.196 nan 8.270 nan 0.000 0.529 295 L N 2.966 124.196 121.223 0.012 0.000 2.417 295 L HA 0.240 4.580 4.340 -0.000 0.000 0.268 295 L C -1.827 175.055 176.870 0.019 0.000 1.158 295 L CA -1.937 52.913 54.840 0.017 0.000 0.819 295 L CB 0.380 42.454 42.059 0.025 0.000 1.112 295 L HN -0.146 nan 8.230 nan 0.000 0.458 296 P HA 0.050 nan 4.420 nan 0.000 0.267 296 P C -1.081 176.237 177.300 0.030 0.000 1.205 296 P CA -0.387 62.726 63.100 0.022 0.000 0.765 296 P CB 0.408 32.120 31.700 0.020 0.000 0.828 297 D N 1.849 122.268 120.400 0.032 0.000 2.525 297 D HA 0.070 4.710 4.640 -0.000 0.000 0.235 297 D C 0.704 177.034 176.300 0.049 0.000 1.137 297 D CA 0.740 54.764 54.000 0.039 0.000 0.868 297 D CB 0.004 40.828 40.800 0.041 0.000 1.180 297 D HN 0.341 nan 8.370 nan 0.000 0.465 298 I N -1.560 119.044 120.570 0.057 0.000 3.023 298 I HA 0.653 4.823 4.170 -0.000 0.000 0.312 298 I C 0.900 177.070 176.117 0.089 0.000 1.056 298 I CA -1.064 60.280 61.300 0.074 0.000 1.033 298 I CB 1.911 39.959 38.000 0.078 0.000 1.233 298 I HN 0.274 nan 8.210 nan 0.000 0.462 299 A N 1.898 124.788 122.820 0.117 0.000 1.929 299 A HA 0.064 4.384 4.320 -0.000 0.000 0.216 299 A C 0.465 178.167 177.584 0.197 0.000 1.176 299 A CA 1.423 53.544 52.037 0.139 0.000 0.628 299 A CB -0.332 18.757 19.000 0.148 0.000 0.816 299 A HN 0.810 nan 8.150 nan 0.000 0.444 300 Y N -2.101 118.209 120.300 0.018 0.000 2.474 300 Y HA 0.540 5.090 4.550 -0.000 0.000 0.326 300 Y C -1.886 174.023 175.900 0.014 0.000 1.160 300 Y CA -1.159 56.941 58.100 0.001 0.000 1.056 300 Y CB 1.105 39.549 38.460 -0.027 0.000 1.330 300 Y HN 0.012 nan 8.280 nan 0.000 0.447 301 I N 5.908 126.159 120.570 -0.532 0.000 2.517 301 I HA 0.557 4.727 4.170 -0.000 0.000 0.280 301 I C -0.029 175.773 176.117 -0.524 0.000 1.061 301 I CA -0.491 60.610 61.300 -0.333 0.000 1.091 301 I CB 1.757 39.679 38.000 -0.130 0.000 1.205 301 I HN 0.799 nan 8.210 nan 0.000 0.459 302 G N 4.101 112.638 108.800 -0.438 0.000 2.400 302 G HA2 0.832 4.792 3.960 -0.000 0.000 0.333 302 G HA3 0.832 4.792 3.960 -0.000 0.000 0.333 302 G C -1.174 173.714 174.900 -0.020 0.000 1.143 302 G CA -0.633 44.308 45.100 -0.266 0.000 0.914 302 G HN 0.645 nan 8.290 nan 0.000 0.480 303 A N 2.335 125.165 122.820 0.016 0.000 2.353 303 A HA 0.652 4.972 4.320 -0.000 0.000 0.299 303 A C -0.103 177.539 177.584 0.097 0.000 1.089 303 A CA -0.607 51.475 52.037 0.076 0.000 0.736 303 A CB 1.306 20.351 19.000 0.075 0.000 1.195 303 A HN 0.798 nan 8.150 nan 0.000 0.447 304 M N 2.574 122.254 119.600 0.133 0.000 2.238 304 M HA 0.493 4.973 4.480 -0.000 0.000 0.347 304 M C 0.409 176.775 176.300 0.110 0.000 1.173 304 M CA 1.456 56.836 55.300 0.134 0.000 1.147 304 M CB 0.744 33.457 32.600 0.189 0.000 1.547 304 M HN 1.186 nan 8.290 nan 0.000 0.455 305 G N 2.017 110.851 108.800 0.057 0.000 2.358 305 G HA2 0.209 4.169 3.960 -0.000 0.000 0.303 305 G HA3 0.209 4.169 3.960 -0.000 0.000 0.303 305 G C -1.074 173.821 174.900 -0.008 0.000 1.537 305 G CA -0.328 44.784 45.100 0.020 0.000 0.928 305 G HN 0.937 nan 8.290 nan 0.000 0.656 306 S N 0.208 115.889 115.700 -0.032 0.000 2.598 306 S HA 0.279 4.749 4.470 -0.000 0.000 0.256 306 S C 1.565 176.174 174.600 0.015 0.000 1.350 306 S CA 0.449 58.634 58.200 -0.025 0.000 0.984 306 S CB 1.344 64.520 63.200 -0.040 0.000 0.930 306 S HN 0.864 nan 8.310 nan 0.000 0.577 307 R N 0.305 120.819 120.500 0.023 0.000 2.096 307 R HA -0.048 4.292 4.340 -0.000 0.000 0.235 307 R C 2.734 179.082 176.300 0.080 0.000 1.127 307 R CA 1.467 57.617 56.100 0.083 0.000 0.968 307 R CB -0.317 30.014 30.300 0.051 0.000 0.861 307 R HN 0.783 nan 8.270 nan 0.000 0.440 308 R N -0.443 120.067 120.500 0.016 0.000 2.083 308 R HA -0.139 4.201 4.340 -0.000 0.000 0.237 308 R C 1.577 177.854 176.300 -0.039 0.000 1.137 308 R CA 2.165 58.255 56.100 -0.016 0.000 0.951 308 R CB -0.363 29.918 30.300 -0.033 0.000 0.851 308 R HN 0.202 nan 8.270 nan 0.000 0.434 309 T N -0.145 114.374 114.554 -0.059 0.000 2.777 309 T HA -0.172 4.178 4.350 -0.000 0.000 0.266 309 T C 1.495 176.186 174.700 -0.014 0.000 1.040 309 T CA 1.706 63.741 62.100 -0.110 0.000 1.141 309 T CB -0.504 68.237 68.868 -0.211 0.000 0.868 309 T HN 0.548 nan 8.240 nan 0.000 0.444 310 H N 1.772 120.810 119.070 -0.053 0.000 2.289 310 H HA -0.083 4.473 4.556 -0.000 0.000 0.296 310 H C 2.170 177.485 175.328 -0.021 0.000 1.091 310 H CA 1.892 57.925 56.048 -0.025 0.000 1.274 310 H CB -0.128 29.622 29.762 -0.019 0.000 1.364 310 H HN 0.192 nan 8.280 nan 0.000 0.490 311 E N -0.127 119.912 120.200 -0.270 0.000 2.107 311 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 311 E C 2.041 178.538 176.600 -0.172 0.000 0.982 311 E CA 1.232 57.451 56.400 -0.302 0.000 0.809 311 E CB -0.378 29.232 29.700 -0.151 0.000 0.756 311 E HN 0.705 nan 8.360 nan 0.000 0.459 312 D N 0.805 121.143 120.400 -0.105 0.000 2.117 312 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 312 D C 2.119 178.384 176.300 -0.058 0.000 0.987 312 D CA 1.129 55.088 54.000 -0.069 0.000 0.829 312 D CB 0.082 40.851 40.800 -0.052 0.000 0.961 312 D HN -0.032 nan 8.370 nan 0.000 0.460 313 R N -0.150 120.318 120.500 -0.053 0.000 2.081 313 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 313 R C 2.362 178.632 176.300 -0.051 0.000 1.131 313 R CA 0.915 57.001 56.100 -0.023 0.000 0.960 313 R CB -0.254 30.057 30.300 0.018 0.000 0.856 313 R HN 0.294 nan 8.270 nan 0.000 0.436 314 L N 0.197 121.352 121.223 -0.113 0.000 2.046 314 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 314 L C 2.733 179.555 176.870 -0.079 0.000 1.077 314 L CA 1.277 56.050 54.840 -0.113 0.000 0.747 314 L CB -0.654 41.284 42.059 -0.202 0.000 0.896 314 L HN 0.325 nan 8.230 nan 0.000 0.432 315 A N 0.311 123.082 122.820 -0.082 0.000 1.865 315 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 315 A C 2.372 179.931 177.584 -0.041 0.000 1.191 315 A CA 1.674 53.677 52.037 -0.057 0.000 0.623 315 A CB -0.549 18.419 19.000 -0.053 0.000 0.826 315 A HN 0.324 nan 8.150 nan 0.000 0.444 316 R N -0.773 119.705 120.500 -0.036 0.000 2.120 316 R HA -0.048 4.292 4.340 -0.000 0.000 0.234 316 R C 2.017 178.302 176.300 -0.025 0.000 1.123 316 R CA 1.387 57.471 56.100 -0.026 0.000 0.975 316 R CB -0.457 29.834 30.300 -0.016 0.000 0.866 316 R HN 0.531 nan 8.270 nan 0.000 0.446 317 L N -0.199 121.008 121.223 -0.027 0.000 2.131 317 L HA -0.084 4.256 4.340 -0.000 0.000 0.206 317 L C 2.528 179.383 176.870 -0.026 0.000 1.087 317 L CA 1.072 55.898 54.840 -0.024 0.000 0.767 317 L CB -0.287 41.760 42.059 -0.020 0.000 0.917 317 L HN 0.097 nan 8.230 nan 0.000 0.441 318 R N 0.282 120.765 120.500 -0.029 0.000 2.083 318 R HA -0.204 4.136 4.340 -0.000 0.000 0.237 318 R C 2.156 178.441 176.300 -0.024 0.000 1.137 318 R CA 1.670 57.755 56.100 -0.026 0.000 0.951 318 R CB -0.320 29.962 30.300 -0.028 0.000 0.851 318 R HN 0.398 nan 8.270 nan 0.000 0.434 319 E N 0.218 120.403 120.200 -0.026 0.000 2.160 319 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 319 E C 1.735 178.319 176.600 -0.026 0.000 0.991 319 E CA 1.231 57.616 56.400 -0.025 0.000 0.810 319 E CB -0.032 29.654 29.700 -0.025 0.000 0.742 319 E HN 0.374 nan 8.360 nan 0.000 0.466 320 A N -0.332 122.471 122.820 -0.028 0.000 2.206 320 A HA 0.229 4.549 4.320 -0.000 0.000 0.211 320 A C 1.704 179.270 177.584 -0.030 0.000 1.158 320 A CA 0.963 52.981 52.037 -0.031 0.000 0.761 320 A CB -0.098 18.881 19.000 -0.036 0.000 0.801 320 A HN 0.355 nan 8.150 nan 0.000 0.473 321 G N -2.004 106.781 108.800 -0.025 0.000 2.192 321 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.193 321 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.193 321 G C -0.040 174.849 174.900 -0.019 0.000 0.999 321 G CA -0.094 44.993 45.100 -0.022 0.000 0.659 321 G HN 0.312 nan 8.290 nan 0.000 0.503 322 L N 2.549 123.760 121.223 -0.020 0.000 2.453 322 L HA 0.514 4.854 4.340 -0.000 0.000 0.272 322 L C 1.505 178.367 176.870 -0.013 0.000 1.182 322 L CA 0.804 55.634 54.840 -0.016 0.000 0.858 322 L CB 0.920 42.969 42.059 -0.016 0.000 1.120 322 L HN 0.391 nan 8.230 nan 0.000 0.474 323 T N -1.654 112.895 114.554 -0.010 0.000 2.918 323 T HA 0.230 4.580 4.350 -0.000 0.000 0.283 323 T C 0.930 175.627 174.700 -0.004 0.000 1.001 323 T CA -0.894 61.202 62.100 -0.007 0.000 1.041 323 T CB 1.240 70.106 68.868 -0.004 0.000 1.028 323 T HN 0.524 nan 8.240 nan 0.000 0.511 324 E N 0.571 120.770 120.200 -0.002 0.000 2.160 324 E HA -0.180 4.169 4.350 -0.000 0.000 0.195 324 E C 1.797 178.400 176.600 0.005 0.000 0.991 324 E CA 1.160 57.560 56.400 0.001 0.000 0.810 324 E CB -0.152 29.550 29.700 0.002 0.000 0.742 324 E HN 0.911 nan 8.360 nan 0.000 0.466 325 E N 0.926 121.129 120.200 0.005 0.000 2.072 325 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 325 E C 1.698 178.302 176.600 0.006 0.000 0.985 325 E CA 0.889 57.293 56.400 0.008 0.000 0.801 325 E CB 0.135 29.840 29.700 0.008 0.000 0.750 325 E HN 0.306 nan 8.360 nan 0.000 0.452 326 E N 0.146 120.347 120.200 0.003 0.000 2.047 326 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 326 E C 2.093 178.692 176.600 -0.002 0.000 0.987 326 E CA 0.713 57.113 56.400 -0.000 0.000 0.799 326 E CB -0.002 29.696 29.700 -0.003 0.000 0.752 326 E HN 0.153 nan 8.360 nan 0.000 0.449 327 L N 0.717 121.940 121.223 -0.001 0.000 2.127 327 L HA -0.140 4.200 4.340 -0.000 0.000 0.211 327 L C 2.241 179.115 176.870 0.007 0.000 1.089 327 L CA 1.643 56.484 54.840 0.002 0.000 0.757 327 L CB -1.079 40.981 42.059 0.002 0.000 0.899 327 L HN 0.084 nan 8.230 nan 0.000 0.434 328 A N -1.072 121.754 122.820 0.009 0.000 2.076 328 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 328 A C 2.380 179.967 177.584 0.005 0.000 1.160 328 A CA 1.342 53.387 52.037 0.013 0.000 0.653 328 A CB -0.464 18.546 19.000 0.018 0.000 0.801 328 A HN 0.320 nan 8.150 nan 0.000 0.455 329 R N -1.608 118.889 120.500 -0.004 0.000 2.235 329 R HA 0.142 4.482 4.340 -0.000 0.000 0.213 329 R C 0.187 176.452 176.300 -0.058 0.000 1.059 329 R CA 0.094 56.182 56.100 -0.019 0.000 0.997 329 R CB -0.297 29.995 30.300 -0.014 0.000 0.884 329 R HN 0.444 nan 8.270 nan 0.000 0.462 330 L N 0.546 121.739 121.223 -0.049 0.000 2.276 330 L HA 0.256 4.596 4.340 -0.000 0.000 0.286 330 L C -0.653 176.163 176.870 -0.091 0.000 1.061 330 L CA 0.141 54.935 54.840 -0.077 0.000 0.807 330 L CB 1.684 43.729 42.059 -0.023 0.000 1.177 330 L HN -0.130 nan 8.230 nan 0.000 0.429 331 S N 3.488 119.072 115.700 -0.193 0.000 2.473 331 S HA 0.487 4.956 4.470 -0.000 0.000 0.312 331 S C -0.199 174.345 174.600 -0.093 0.000 1.087 331 S CA -0.339 57.769 58.200 -0.154 0.000 1.077 331 S CB 0.198 63.246 63.200 -0.253 0.000 1.065 331 S HN 0.670 nan 8.310 nan 0.000 0.510 332 S N 3.538 119.200 115.700 -0.063 0.000 2.548 332 S HA 0.639 5.109 4.470 -0.000 0.000 0.276 332 S C -2.956 171.389 174.600 -0.424 0.000 1.129 332 S CA -1.563 56.581 58.200 -0.094 0.000 0.931 332 S CB 0.878 64.150 63.200 0.120 0.000 1.068 332 S HN 0.262 nan 8.310 nan 0.000 0.480 333 P HA 0.267 nan 4.420 nan 0.000 0.270 333 P C -0.321 176.932 177.300 -0.079 0.000 1.223 333 P CA -0.434 62.543 63.100 -0.205 0.000 0.785 333 P CB 0.353 31.943 31.700 -0.182 0.000 0.923 334 I N 0.621 121.195 120.570 0.006 0.000 2.638 334 I HA 0.417 4.587 4.170 -0.000 0.000 0.286 334 I C 0.657 176.823 176.117 0.083 0.000 1.088 334 I CA 0.919 62.265 61.300 0.077 0.000 1.397 334 I CB -0.108 37.975 38.000 0.138 0.000 1.414 334 I HN 0.700 nan 8.210 nan 0.000 0.566 335 G N 5.820 114.694 108.800 0.123 0.000 2.730 335 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.686 335 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.686 335 G C -0.790 174.134 174.900 0.041 0.000 1.343 335 G CA -0.780 44.368 45.100 0.079 0.000 0.826 335 G HN 0.710 nan 8.290 nan 0.000 0.582 336 L N 0.288 121.524 121.223 0.021 0.000 2.439 336 L HA 0.275 4.615 4.340 -0.000 0.000 0.269 336 L C 0.574 177.447 176.870 0.006 0.000 1.179 336 L CA -0.323 54.522 54.840 0.009 0.000 0.828 336 L CB 0.633 42.693 42.059 0.001 0.000 1.106 336 L HN 0.648 nan 8.230 nan 0.000 0.467 337 D N 2.346 122.746 120.400 0.001 0.000 2.422 337 D HA 0.199 4.839 4.640 -0.000 0.000 0.227 337 D C 0.258 176.559 176.300 0.001 0.000 1.190 337 D CA -0.161 53.837 54.000 -0.003 0.000 0.905 337 D CB 0.956 41.751 40.800 -0.008 0.000 1.034 337 D HN 0.205 nan 8.370 nan 0.000 0.507 338 L N 2.291 123.514 121.223 0.001 0.000 2.638 338 L HA 0.356 4.696 4.340 -0.000 0.000 0.232 338 L C 1.988 178.858 176.870 0.000 0.000 1.099 338 L CA 0.522 55.364 54.840 0.003 0.000 0.883 338 L CB -0.245 41.817 42.059 0.004 0.000 1.136 338 L HN 0.724 nan 8.230 nan 0.000 0.492 339 G N -0.936 107.862 108.800 -0.003 0.000 2.175 339 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.244 339 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.244 339 G C 0.810 175.706 174.900 -0.008 0.000 0.982 339 G CA -0.072 45.025 45.100 -0.006 0.000 0.641 339 G HN 0.636 nan 8.290 nan 0.000 0.527 340 G N -0.619 108.177 108.800 -0.007 0.000 2.441 340 G HA2 0.470 4.430 3.960 -0.000 0.000 0.243 340 G HA3 0.470 4.430 3.960 -0.000 0.000 0.243 340 G C 0.797 175.686 174.900 -0.018 0.000 1.281 340 G CA 0.271 45.367 45.100 -0.008 0.000 0.854 340 G HN 0.451 nan 8.290 nan 0.000 0.560 341 R N 0.107 120.595 120.500 -0.020 0.000 2.191 341 R HA 0.075 4.415 4.340 -0.000 0.000 0.196 341 R C 1.532 177.807 176.300 -0.041 0.000 0.991 341 R CA 0.690 56.772 56.100 -0.031 0.000 1.075 341 R CB -0.176 30.110 30.300 -0.024 0.000 1.040 341 R HN 0.674 nan 8.270 nan 0.000 0.526 342 T N 0.120 114.661 114.554 -0.021 0.000 2.813 342 T HA 0.124 4.474 4.350 -0.000 0.000 0.297 342 T C -1.687 173.007 174.700 -0.010 0.000 1.036 342 T CA -1.536 60.557 62.100 -0.013 0.000 1.044 342 T CB 1.058 69.930 68.868 0.007 0.000 0.993 342 T HN -0.133 nan 8.240 nan 0.000 0.535 343 P HA -0.100 nan 4.420 nan 0.000 0.216 343 P C 1.056 178.525 177.300 0.283 0.000 1.150 343 P CA 1.182 64.360 63.100 0.130 0.000 0.837 343 P CB 0.126 31.979 31.700 0.254 0.000 0.786 344 E N 0.338 120.625 120.200 0.145 0.000 2.072 344 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 344 E C 2.124 178.768 176.600 0.075 0.000 0.985 344 E CA 1.166 57.624 56.400 0.096 0.000 0.801 344 E CB -0.657 29.067 29.700 0.040 0.000 0.750 344 E HN 0.418 nan 8.360 nan 0.000 0.452 345 E N -0.288 119.944 120.200 0.054 0.000 2.106 345 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 345 E C 1.925 178.559 176.600 0.057 0.000 0.984 345 E CA 1.550 57.971 56.400 0.034 0.000 0.806 345 E CB -0.037 29.671 29.700 0.014 0.000 0.750 345 E HN 0.214 nan 8.360 nan 0.000 0.458 346 T N 0.867 115.474 114.554 0.089 0.000 2.777 346 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 346 T C 2.034 176.874 174.700 0.234 0.000 1.040 346 T CA 1.116 63.291 62.100 0.125 0.000 1.141 346 T CB -0.242 68.634 68.868 0.014 0.000 0.868 346 T HN 0.235 nan 8.240 nan 0.000 0.444 347 A N 1.166 124.164 122.820 0.295 0.000 1.908 347 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 347 A C 2.604 180.214 177.584 0.043 0.000 1.181 347 A CA 1.440 53.561 52.037 0.140 0.000 0.627 347 A CB -1.114 17.915 19.000 0.049 0.000 0.818 347 A HN 0.350 nan 8.150 nan 0.000 0.445 348 V N 0.117 120.049 119.914 0.029 0.000 2.343 348 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 348 V C 2.790 178.884 176.094 0.001 0.000 1.051 348 V CA 2.327 64.623 62.300 -0.007 0.000 1.036 348 V CB -0.825 30.985 31.823 -0.021 0.000 0.654 348 V HN 0.587 nan 8.190 nan 0.000 0.451 349 S N -0.008 115.706 115.700 0.023 0.000 2.370 349 S HA -0.144 4.326 4.470 -0.000 0.000 0.226 349 S C 1.862 176.469 174.600 0.011 0.000 1.033 349 S CA 1.714 59.925 58.200 0.019 0.000 1.011 349 S CB -0.348 62.871 63.200 0.031 0.000 0.852 349 S HN 0.523 nan 8.310 nan 0.000 0.457 350 I N 1.731 122.318 120.570 0.029 0.000 2.163 350 I HA -0.197 3.973 4.170 -0.000 0.000 0.240 350 I C 2.787 178.838 176.117 -0.110 0.000 1.081 350 I CA 1.123 62.422 61.300 -0.002 0.000 1.353 350 I CB -0.598 37.429 38.000 0.045 0.000 1.054 350 I HN 0.274 nan 8.210 nan 0.000 0.407 351 A N 0.823 123.592 122.820 -0.085 0.000 1.940 351 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 351 A C 2.523 180.052 177.584 -0.091 0.000 1.176 351 A CA 2.048 54.030 52.037 -0.092 0.000 0.631 351 A CB -0.851 18.134 19.000 -0.026 0.000 0.814 351 A HN 0.461 nan 8.150 nan 0.000 0.446 352 A N -0.598 122.184 122.820 -0.064 0.000 1.898 352 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 352 A C 2.035 179.555 177.584 -0.107 0.000 1.181 352 A CA 1.754 53.754 52.037 -0.061 0.000 0.620 352 A CB -0.516 18.466 19.000 -0.030 0.000 0.819 352 A HN 0.666 nan 8.150 nan 0.000 0.442 353 E N -0.164 119.968 120.200 -0.113 0.000 2.077 353 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 353 E C 1.872 178.322 176.600 -0.250 0.000 0.989 353 E CA 1.173 57.499 56.400 -0.123 0.000 0.800 353 E CB -0.228 29.469 29.700 -0.006 0.000 0.746 353 E HN 0.670 nan 8.360 nan 0.000 0.452 354 I N 0.874 121.179 120.570 -0.441 0.000 2.118 354 I HA -0.340 3.830 4.170 -0.000 0.000 0.241 354 I C 2.416 178.370 176.117 -0.271 0.000 1.070 354 I CA 1.246 62.222 61.300 -0.540 0.000 1.327 354 I CB -0.315 37.351 38.000 -0.557 0.000 1.034 354 I HN 0.212 nan 8.210 nan 0.000 0.405 355 I N 0.755 121.213 120.570 -0.187 0.000 2.163 355 I HA -0.319 3.851 4.170 -0.000 0.000 0.243 355 I C 2.815 178.768 176.117 -0.273 0.000 1.085 355 I CA 1.501 62.715 61.300 -0.142 0.000 1.347 355 I CB -0.588 37.371 38.000 -0.068 0.000 1.044 355 I HN 0.213 nan 8.210 nan 0.000 0.408 356 A N 0.476 123.093 122.820 -0.338 0.000 1.940 356 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 356 A C 2.357 179.291 177.584 -1.084 0.000 1.176 356 A CA 1.674 53.328 52.037 -0.639 0.000 0.631 356 A CB -0.476 18.275 19.000 -0.416 0.000 0.814 356 A HN 0.322 nan 8.150 nan 0.000 0.446 357 K N -0.692 119.354 120.400 -0.591 0.000 2.148 357 K HA -0.149 4.171 4.320 -0.000 0.000 0.204 357 K C 2.220 178.555 176.600 -0.443 0.000 1.050 357 K CA 1.536 57.552 56.287 -0.451 0.000 0.942 357 K CB -0.087 32.363 32.500 -0.084 0.000 0.724 357 K HN 0.722 nan 8.250 nan 0.000 0.446 358 R N -0.830 119.463 120.500 -0.344 0.000 2.210 358 R HA -0.052 4.288 4.340 -0.000 0.000 0.203 358 R C -0.377 175.917 176.300 -0.010 0.000 1.010 358 R CA 0.246 56.274 56.100 -0.121 0.000 1.008 358 R CB -0.507 29.782 30.300 -0.017 0.000 0.923 358 R HN 0.068 nan 8.270 nan 0.000 0.469 359 W N 1.672 122.991 121.300 0.031 0.000 5.655 359 W HA -0.135 4.525 4.660 -0.000 0.000 0.428 359 W C 0.798 177.325 176.519 0.013 0.000 1.712 359 W CA 0.550 57.908 57.345 0.022 0.000 0.956 359 W CB -1.891 27.581 29.460 0.020 0.000 2.931 359 W HN 0.647 nan 8.180 nan 0.000 1.293 360 G N 0.000 108.874 108.800 0.124 0.000 5.446 360 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 360 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 360 G CA 0.000 45.146 45.100 0.076 0.000 0.502 360 G HN 0.000 nan 8.290 nan 0.000 0.925