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 1mda_1_H DATA FIRST_RESID 1 DATA SEQUENCE EKSKVAGSAA AASAAAASDG SSCDHGPGAI SRRSHITLPA YFAGTTENWV DATA SEQUENCE SCAGCGVTLG HSLGAFLSLA VAGHSGSDFA LASTSFARSA KGKRTDYVEV DATA SEQUENCE FDPVTFLPIA DIELPDAPRF SVGPRVHIIG NCASSACLLF FLFGSSAAAG DATA SEQUENCE LSVPGASDDQ LTKSASCFHI HPGAAATHYL GSCPASLAAS DLAAAPAAAG DATA SEQUENCE IVGAQCTGAQ NCSSQAAQAN YPGMLVWAVA SSILQGDIPA AGATMKAAID DATA SEQUENCE GNESGRKADN FRSAGFQMVA KLKNTDGIMI LTVEHSRSCL AAAENTSSVT DATA SEQUENCE ASVGQTSGPI SNGHDSDAII AAQDGASDNY ANSAGTEVLD IYDAASDQDQ DATA SEQUENCE SSVELDKGPE SLSVQNEA 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.593 176.600 -0.011 0.000 1.382 1 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 1 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 2 K N 1.523 121.916 120.400 -0.012 0.000 2.652 2 K HA 0.223 4.543 4.320 -0.000 0.000 0.239 2 K C -0.542 176.053 176.600 -0.009 0.000 1.235 2 K CA 0.155 56.436 56.287 -0.010 0.000 1.191 2 K CB -0.615 31.879 32.500 -0.010 0.000 1.348 2 K HN 0.492 nan 8.250 nan 0.000 0.239 3 S N 0.602 116.297 115.700 -0.008 0.000 2.865 3 S HA 0.095 4.565 4.470 -0.000 0.000 0.240 3 S C 0.286 174.882 174.600 -0.006 0.000 0.795 3 S CA -0.634 57.562 58.200 -0.007 0.000 1.073 3 S CB 0.157 63.353 63.200 -0.006 0.000 1.393 3 S HN 0.530 nan 8.310 nan 0.000 0.491 4 K N 1.249 121.645 120.400 -0.006 0.000 2.358 4 K HA 0.299 4.619 4.320 -0.000 0.000 0.197 4 K C 0.408 177.005 176.600 -0.006 0.000 1.025 4 K CA 0.236 56.519 56.287 -0.006 0.000 1.104 4 K CB 0.525 33.021 32.500 -0.006 0.000 0.855 4 K HN 0.211 nan 8.250 nan 0.000 0.531 5 V N 1.565 121.476 119.914 -0.006 0.000 2.525 5 V HA 0.461 4.580 4.120 -0.000 0.000 0.326 5 V C -0.605 175.486 176.094 -0.006 0.000 1.477 5 V CA 0.063 62.360 62.300 -0.005 0.000 1.579 5 V CB 0.268 32.087 31.823 -0.005 0.000 1.489 5 V HN 0.313 nan 8.190 nan 0.000 0.541 6 A N 2.319 125.136 122.820 -0.006 0.000 3.234 6 A HA 0.711 5.031 4.320 -0.000 0.000 0.247 6 A C 0.878 178.459 177.584 -0.005 0.000 0.938 6 A CA 0.296 52.329 52.037 -0.006 0.000 1.039 6 A CB 0.465 19.462 19.000 -0.006 0.000 1.197 6 A HN 0.777 nan 8.150 nan 0.000 0.498 7 G N -1.101 107.696 108.800 -0.005 0.000 2.797 7 G HA2 0.203 4.163 3.960 -0.000 0.000 0.209 7 G HA3 0.203 4.163 3.960 -0.000 0.000 0.209 7 G C 1.056 175.953 174.900 -0.005 0.000 1.080 7 G CA 0.984 46.081 45.100 -0.005 0.000 0.897 7 G HN 0.400 nan 8.290 nan 0.000 0.641 8 S N 1.225 116.922 115.700 -0.006 0.000 2.436 8 S HA 0.189 4.659 4.470 -0.000 0.000 0.228 8 S C 2.608 177.204 174.600 -0.007 0.000 1.014 8 S CA 0.918 59.114 58.200 -0.006 0.000 0.950 8 S CB 0.130 63.327 63.200 -0.006 0.000 0.784 8 S HN 0.507 nan 8.310 nan 0.000 0.504 9 A N 2.139 124.955 122.820 -0.007 0.000 1.840 9 A HA 0.244 4.564 4.320 -0.000 0.000 0.214 9 A C 2.411 179.991 177.584 -0.006 0.000 1.198 9 A CA 1.473 53.506 52.037 -0.007 0.000 0.608 9 A CB -1.320 17.676 19.000 -0.007 0.000 0.839 9 A HN 0.493 nan 8.150 nan 0.000 0.443 10 A N -0.033 122.784 122.820 -0.005 0.000 1.948 10 A HA 0.059 4.379 4.320 -0.000 0.000 0.220 10 A C 2.488 180.070 177.584 -0.005 0.000 1.177 10 A CA 2.428 54.463 52.037 -0.005 0.000 0.636 10 A CB -1.073 17.924 19.000 -0.004 0.000 0.815 10 A HN 1.092 nan 8.150 nan 0.000 0.449 11 A N -0.154 122.664 122.820 -0.005 0.000 1.858 11 A HA 0.120 4.440 4.320 -0.000 0.000 0.216 11 A C 2.565 180.146 177.584 -0.005 0.000 1.190 11 A CA 2.403 54.437 52.037 -0.005 0.000 0.617 11 A CB -1.207 17.790 19.000 -0.004 0.000 0.827 11 A HN 1.166 nan 8.150 nan 0.000 0.443 12 A N -1.038 121.778 122.820 -0.006 0.000 1.902 12 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 12 A C 2.468 180.049 177.584 -0.006 0.000 1.181 12 A CA 2.205 54.238 52.037 -0.006 0.000 0.623 12 A CB -1.045 17.951 19.000 -0.008 0.000 0.818 12 A HN 0.553 nan 8.150 nan 0.000 0.443 13 S N -0.444 115.253 115.700 -0.006 0.000 2.365 13 S HA -0.142 4.328 4.470 -0.000 0.000 0.225 13 S C 2.185 176.782 174.600 -0.005 0.000 1.039 13 S CA 1.799 59.996 58.200 -0.005 0.000 1.033 13 S CB -0.477 62.720 63.200 -0.005 0.000 0.887 13 S HN 0.844 nan 8.310 nan 0.000 0.447 14 A N 1.044 123.861 122.820 -0.004 0.000 1.898 14 A HA 0.259 4.579 4.320 -0.000 0.000 0.216 14 A C 2.199 179.781 177.584 -0.004 0.000 1.181 14 A CA 1.604 53.639 52.037 -0.004 0.000 0.620 14 A CB -1.120 17.878 19.000 -0.003 0.000 0.819 14 A HN 0.758 nan 8.150 nan 0.000 0.442 15 A N -1.422 121.396 122.820 -0.004 0.000 2.258 15 A HA 0.425 4.745 4.320 -0.000 0.000 0.206 15 A C 1.384 178.966 177.584 -0.004 0.000 1.222 15 A CA 1.172 53.207 52.037 -0.004 0.000 0.822 15 A CB -1.351 17.646 19.000 -0.004 0.000 0.804 15 A HN 2.094 nan 8.150 nan 0.000 0.483 16 A N -2.767 120.051 122.820 -0.004 0.000 2.872 16 A HA 0.053 4.372 4.320 -0.000 0.000 0.273 16 A C 0.674 178.255 177.584 -0.005 0.000 1.442 16 A CA 0.850 52.885 52.037 -0.004 0.000 0.801 16 A CB -2.186 16.811 19.000 -0.004 0.000 1.031 16 A HN 2.152 nan 8.150 nan 0.000 0.582 17 A N -0.318 122.499 122.820 -0.006 0.000 2.260 17 A HA 0.782 5.102 4.320 -0.000 0.000 0.308 17 A C 1.420 179.000 177.584 -0.007 0.000 1.254 17 A CA 1.170 53.203 52.037 -0.006 0.000 0.874 17 A CB 0.424 19.420 19.000 -0.007 0.000 1.153 17 A HN 2.253 nan 8.150 nan 0.000 0.527 18 S N 2.704 118.400 115.700 -0.008 0.000 4.157 18 S HA -0.374 4.096 4.470 -0.000 0.000 0.538 18 S C 0.423 175.018 174.600 -0.010 0.000 1.384 18 S CA 2.640 60.835 58.200 -0.009 0.000 3.765 18 S CB -1.397 61.797 63.200 -0.010 0.000 1.819 18 S HN 1.782 nan 8.310 nan 0.000 0.455 19 D N 0.539 120.932 120.400 -0.011 0.000 3.241 19 D HA -0.026 4.613 4.640 -0.000 0.000 0.248 19 D C -0.367 175.925 176.300 -0.013 0.000 1.093 19 D CA 1.439 55.431 54.000 -0.012 0.000 0.940 19 D CB -1.714 39.079 40.800 -0.011 0.000 0.980 19 D HN 0.981 nan 8.370 nan 0.000 0.421 20 G N 0.880 109.670 108.800 -0.015 0.000 3.102 20 G HA2 0.476 4.436 3.960 -0.000 0.000 0.345 20 G HA3 0.476 4.436 3.960 -0.000 0.000 0.345 20 G C 0.377 175.265 174.900 -0.021 0.000 1.200 20 G CA -0.488 44.602 45.100 -0.017 0.000 1.163 20 G HN 0.204 nan 8.290 nan 0.000 0.465 21 S N 0.902 116.590 115.700 -0.020 0.000 2.558 21 S HA 0.480 4.950 4.470 -0.000 0.000 0.288 21 S C 0.642 175.226 174.600 -0.027 0.000 1.318 21 S CA 0.027 58.213 58.200 -0.023 0.000 1.056 21 S CB 1.059 64.247 63.200 -0.019 0.000 0.853 21 S HN 1.303 nan 8.310 nan 0.000 0.505 22 S N 0.234 115.914 115.700 -0.034 0.000 2.588 22 S HA 0.422 4.892 4.470 -0.000 0.000 0.269 22 S C -0.877 173.695 174.600 -0.046 0.000 1.157 22 S CA -1.120 57.056 58.200 -0.039 0.000 0.824 22 S CB 0.256 63.428 63.200 -0.047 0.000 1.126 22 S HN 0.742 nan 8.310 nan 0.000 0.464 23 C N 3.429 122.703 119.300 -0.043 0.000 2.555 23 C HA 0.553 5.013 4.460 -0.000 0.000 0.385 23 C C 0.718 175.663 174.990 -0.075 0.000 1.296 23 C CA -0.365 58.626 59.018 -0.044 0.000 1.757 23 C CB -1.577 26.152 27.740 -0.019 0.000 2.445 23 C HN 0.951 nan 8.230 nan 0.000 0.571 24 D N 1.706 122.054 120.400 -0.088 0.000 2.478 24 D HA 0.521 5.161 4.640 -0.000 0.000 0.269 24 D C -0.276 175.967 176.300 -0.095 0.000 1.232 24 D CA -0.249 53.670 54.000 -0.135 0.000 1.059 24 D CB 0.293 41.020 40.800 -0.123 0.000 1.104 24 D HN 0.770 nan 8.370 nan 0.000 0.566 25 H N -4.061 114.969 119.070 -0.067 0.000 2.821 25 H HA 0.656 5.212 4.556 -0.000 0.000 0.373 25 H C 0.394 175.668 175.328 -0.090 0.000 1.165 25 H CA -1.270 54.730 56.048 -0.080 0.000 1.154 25 H CB 0.827 30.575 29.762 -0.023 0.000 1.765 25 H HN 0.546 nan 8.280 nan 0.000 0.549 26 G N 0.760 109.584 108.800 0.041 0.000 2.630 26 G HA2 0.186 4.146 3.960 -0.000 0.000 0.236 26 G HA3 0.186 4.146 3.960 -0.000 0.000 0.236 26 G C -1.403 173.550 174.900 0.088 0.000 1.248 26 G CA -1.054 44.044 45.100 -0.004 0.000 0.844 26 G HN 0.665 nan 8.290 nan 0.000 0.588 27 P HA 0.106 nan 4.420 nan 0.000 0.221 27 P C 0.829 178.176 177.300 0.079 0.000 1.150 27 P CA 1.391 64.533 63.100 0.069 0.000 0.800 27 P CB 0.104 31.831 31.700 0.045 0.000 0.787 28 G N -0.522 108.335 108.800 0.095 0.000 3.055 28 G HA2 0.215 4.175 3.960 -0.000 0.000 0.685 28 G HA3 0.215 4.175 3.960 -0.000 0.000 0.685 28 G C -0.338 174.618 174.900 0.092 0.000 1.212 28 G CA -0.621 44.536 45.100 0.094 0.000 0.822 28 G HN 0.296 nan 8.290 nan 0.000 0.610 29 A N 1.834 124.720 122.820 0.110 0.000 2.584 29 A HA 0.576 4.896 4.320 -0.000 0.000 0.239 29 A C 0.965 178.595 177.584 0.078 0.000 1.043 29 A CA 1.207 53.306 52.037 0.103 0.000 0.756 29 A CB -0.258 18.814 19.000 0.121 0.000 0.963 29 A HN 2.285 nan 8.150 nan 0.000 0.511 30 I N -1.172 119.438 120.570 0.067 0.000 3.263 30 I HA 0.503 4.673 4.170 -0.000 0.000 0.314 30 I C 0.624 176.777 176.117 0.060 0.000 1.269 30 I CA -0.363 60.972 61.300 0.059 0.000 0.942 30 I CB 1.338 39.368 38.000 0.051 0.000 1.305 30 I HN 0.433 nan 8.210 nan 0.000 0.474 31 S N 0.535 116.270 115.700 0.059 0.000 2.402 31 S HA 0.041 4.510 4.470 -0.000 0.000 0.229 31 S C 1.531 176.185 174.600 0.091 0.000 1.021 31 S CA 1.055 59.294 58.200 0.066 0.000 0.974 31 S CB -0.271 62.959 63.200 0.051 0.000 0.800 31 S HN 0.651 nan 8.310 nan 0.000 0.484 32 R N 1.120 121.671 120.500 0.084 0.000 2.313 32 R HA 0.185 4.525 4.340 -0.000 0.000 0.199 32 R C 0.806 177.167 176.300 0.102 0.000 0.958 32 R CA -0.036 56.136 56.100 0.121 0.000 1.047 32 R CB -0.506 29.848 30.300 0.091 0.000 0.955 32 R HN 0.411 nan 8.270 nan 0.000 0.481 33 R N 1.943 122.465 120.500 0.038 0.000 2.438 33 R HA 0.070 4.410 4.340 -0.000 0.000 0.287 33 R C -0.582 175.633 176.300 -0.143 0.000 1.077 33 R CA 0.241 56.300 56.100 -0.068 0.000 1.034 33 R CB 0.603 30.857 30.300 -0.078 0.000 0.993 33 R HN 0.025 nan 8.270 nan 0.000 0.459 34 S N 2.689 118.201 115.700 -0.313 0.000 2.538 34 S HA 0.367 4.837 4.470 -0.000 0.000 0.288 34 S C -1.307 173.019 174.600 -0.456 0.000 1.108 34 S CA -1.086 56.875 58.200 -0.398 0.000 0.971 34 S CB 1.569 64.304 63.200 -0.774 0.000 1.041 34 S HN 0.727 nan 8.310 nan 0.000 0.483 35 H N 1.443 120.367 119.070 -0.243 0.000 2.458 35 H HA 0.635 5.191 4.556 -0.000 0.000 0.330 35 H C -0.537 174.702 175.328 -0.149 0.000 1.111 35 H CA -0.773 55.148 56.048 -0.212 0.000 1.245 35 H CB 1.011 30.614 29.762 -0.265 0.000 1.456 35 H HN 0.486 nan 8.280 nan 0.000 0.488 36 I N 2.651 123.237 120.570 0.026 0.000 2.468 36 I HA 0.141 4.311 4.170 -0.000 0.000 0.285 36 I C 0.172 176.357 176.117 0.114 0.000 1.039 36 I CA -0.259 61.062 61.300 0.035 0.000 1.074 36 I CB 1.616 39.613 38.000 -0.005 0.000 1.228 36 I HN 0.556 nan 8.210 nan 0.000 0.436 37 T N 6.790 121.378 114.554 0.056 0.000 2.845 37 T HA 0.451 4.801 4.350 -0.000 0.000 0.288 37 T C -0.366 174.363 174.700 0.048 0.000 0.980 37 T CA -0.271 61.859 62.100 0.051 0.000 1.071 37 T CB 0.745 69.617 68.868 0.007 0.000 0.941 37 T HN 0.377 nan 8.240 nan 0.000 0.487 38 L N 8.757 130.033 121.223 0.089 0.000 2.297 38 L HA 0.475 4.814 4.340 -0.000 0.000 0.277 38 L C -2.025 174.813 176.870 -0.054 0.000 1.040 38 L CA -1.813 53.050 54.840 0.038 0.000 0.867 38 L CB 1.389 43.580 42.059 0.220 0.000 1.244 38 L HN 0.353 nan 8.230 nan 0.000 0.433 39 P HA -0.010 nan 4.420 nan 0.000 0.223 39 P C 0.738 177.929 177.300 -0.181 0.000 1.151 39 P CA 1.233 64.240 63.100 -0.155 0.000 0.787 39 P CB 0.161 31.735 31.700 -0.212 0.000 0.788 40 A N -2.681 119.952 122.820 -0.312 0.000 2.860 40 A HA -0.249 4.071 4.320 -0.000 0.000 0.267 40 A C 0.049 177.466 177.584 -0.278 0.000 1.421 40 A CA 0.924 52.776 52.037 -0.309 0.000 0.831 40 A CB -2.880 16.085 19.000 -0.059 0.000 1.041 40 A HN 0.184 nan 8.150 nan 0.000 0.623 41 Y N -4.510 115.615 120.300 -0.291 0.000 4.366 41 Y HA -0.184 4.366 4.550 -0.000 0.000 0.236 41 Y C 0.767 176.512 175.900 -0.258 0.000 1.142 41 Y CA 1.095 58.959 58.100 -0.392 0.000 2.024 41 Y CB -2.894 35.450 38.460 -0.193 0.000 1.621 41 Y HN 1.520 nan 8.280 nan 0.000 0.694 42 F N -3.563 116.491 119.950 0.172 0.000 2.893 42 F HA -0.141 4.386 4.527 -0.000 0.000 0.287 42 F C 1.111 177.101 175.800 0.317 0.000 0.766 42 F CA -0.349 57.808 58.000 0.262 0.000 1.362 42 F CB -1.675 37.503 39.000 0.296 0.000 1.518 42 F HN 0.417 nan 8.300 nan 0.000 0.417 43 A N 0.722 123.739 122.820 0.330 0.000 2.407 43 A HA 0.601 4.921 4.320 -0.000 0.000 0.248 43 A C 1.631 179.406 177.584 0.318 0.000 1.082 43 A CA 0.205 52.393 52.037 0.252 0.000 0.785 43 A CB 0.327 19.422 19.000 0.159 0.000 1.020 43 A HN 0.845 nan 8.150 nan 0.000 0.489 44 G N 0.717 109.633 108.800 0.194 0.000 2.499 44 G HA2 0.093 4.053 3.960 -0.000 0.000 0.221 44 G HA3 0.093 4.053 3.960 -0.000 0.000 0.221 44 G C 0.648 175.701 174.900 0.255 0.000 1.109 44 G CA 1.570 46.787 45.100 0.195 0.000 0.749 44 G HN 0.748 nan 8.290 nan 0.000 0.568 45 T N -0.588 114.081 114.554 0.191 0.000 2.893 45 T HA 0.598 4.948 4.350 -0.000 0.000 0.291 45 T C -0.207 174.567 174.700 0.123 0.000 1.028 45 T CA -0.064 62.127 62.100 0.151 0.000 0.995 45 T CB 2.198 71.130 68.868 0.107 0.000 1.051 45 T HN 0.317 nan 8.240 nan 0.000 0.470 46 T N -0.150 114.459 114.554 0.092 0.000 2.812 46 T HA 0.764 5.114 4.350 -0.000 0.000 0.294 46 T C -1.451 173.251 174.700 0.003 0.000 1.159 46 T CA -0.987 61.146 62.100 0.055 0.000 1.008 46 T CB 2.196 71.096 68.868 0.052 0.000 1.289 46 T HN 0.501 nan 8.240 nan 0.000 0.514 47 E N 0.259 120.434 120.200 -0.042 0.000 2.314 47 E HA 0.384 4.734 4.350 -0.000 0.000 0.272 47 E C -1.208 175.245 176.600 -0.245 0.000 0.884 47 E CA -0.815 55.457 56.400 -0.213 0.000 0.753 47 E CB 2.567 31.997 29.700 -0.450 0.000 1.213 47 E HN 0.669 nan 8.360 nan 0.000 0.432 48 N N 2.123 120.626 118.700 -0.329 0.000 2.392 48 N HA 0.230 4.970 4.740 -0.000 0.000 0.283 48 N C -1.152 174.113 175.510 -0.408 0.000 1.003 48 N CA -0.581 52.342 53.050 -0.212 0.000 0.892 48 N CB 1.081 39.493 38.487 -0.125 0.000 1.193 48 N HN 0.319 nan 8.380 nan 0.000 0.487 49 W N 3.872 125.039 121.300 -0.221 0.000 2.349 49 W HA 0.357 5.017 4.660 -0.000 0.000 0.309 49 W C -0.658 175.714 176.519 -0.244 0.000 1.083 49 W CA -0.562 56.604 57.345 -0.299 0.000 1.224 49 W CB 1.532 30.800 29.460 -0.319 0.000 1.256 49 W HN 0.135 nan 8.180 nan 0.000 0.461 50 V N 3.911 123.802 119.914 -0.039 0.000 2.370 50 V HA 0.363 4.483 4.120 -0.000 0.000 0.279 50 V C 0.116 176.148 176.094 -0.102 0.000 1.029 50 V CA -0.345 61.843 62.300 -0.187 0.000 0.870 50 V CB 0.988 32.780 31.823 -0.051 0.000 0.984 50 V HN 0.453 nan 8.190 nan 0.000 0.451 51 S N 2.733 118.314 115.700 -0.198 0.000 2.570 51 S HA 0.500 4.970 4.470 -0.000 0.000 0.286 51 S C -0.716 173.803 174.600 -0.135 0.000 1.099 51 S CA -0.578 57.547 58.200 -0.125 0.000 0.913 51 S CB 1.952 65.075 63.200 -0.129 0.000 1.085 51 S HN 0.879 nan 8.310 nan 0.000 0.480 52 C N 2.997 122.258 119.300 -0.064 0.000 2.264 52 C HA 0.801 5.261 4.460 -0.000 0.000 0.324 52 C C 0.691 175.690 174.990 0.015 0.000 1.267 52 C CA -0.474 58.529 59.018 -0.025 0.000 1.618 52 C CB -1.421 26.314 27.740 -0.009 0.000 2.278 52 C HN 0.966 nan 8.230 nan 0.000 0.499 53 A N 4.938 127.801 122.820 0.072 0.000 2.371 53 A HA 0.663 4.983 4.320 -0.000 0.000 0.257 53 A C 1.289 178.917 177.584 0.074 0.000 1.089 53 A CA 0.781 52.900 52.037 0.137 0.000 0.794 53 A CB -0.016 19.170 19.000 0.309 0.000 1.029 53 A HN 2.538 nan 8.150 nan 0.000 0.488 54 G N -0.206 108.627 108.800 0.056 0.000 5.005 54 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.251 54 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.251 54 G C 1.412 176.322 174.900 0.018 0.000 1.536 54 G CA 0.571 45.688 45.100 0.028 0.000 1.060 54 G HN 1.206 nan 8.290 nan 0.000 0.683 55 C N 1.857 121.168 119.300 0.017 0.000 2.429 55 C HA 0.393 4.853 4.460 -0.000 0.000 0.277 55 C C 2.722 177.714 174.990 0.002 0.000 1.262 55 C CA 1.997 61.019 59.018 0.007 0.000 1.733 55 C CB -1.359 26.385 27.740 0.006 0.000 2.010 55 C HN 2.524 nan 8.230 nan 0.000 0.483 56 G N -0.399 108.405 108.800 0.007 0.000 2.143 56 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.248 56 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.248 56 G C 0.025 174.915 174.900 -0.017 0.000 0.991 56 G CA 0.379 45.476 45.100 -0.004 0.000 0.689 56 G HN 0.460 nan 8.290 nan 0.000 0.522 57 V N 1.082 120.989 119.914 -0.011 0.000 2.481 57 V HA 0.515 4.635 4.120 -0.000 0.000 0.286 57 V C 0.972 177.063 176.094 -0.005 0.000 1.042 57 V CA 0.006 62.301 62.300 -0.008 0.000 0.928 57 V CB 1.691 33.512 31.823 -0.004 0.000 0.986 57 V HN 0.290 nan 8.190 nan 0.000 0.462 58 T N 6.762 121.326 114.554 0.017 0.000 2.752 58 T HA 0.262 4.612 4.350 -0.000 0.000 0.295 58 T C 1.206 175.928 174.700 0.038 0.000 0.923 58 T CA -0.051 62.082 62.100 0.055 0.000 1.112 58 T CB 0.320 69.272 68.868 0.139 0.000 0.884 58 T HN 0.437 nan 8.240 nan 0.000 0.525 59 L N 2.346 123.578 121.223 0.015 0.000 2.375 59 L HA 0.339 4.679 4.340 -0.000 0.000 0.215 59 L C 1.460 178.264 176.870 -0.111 0.000 1.108 59 L CA 0.109 54.931 54.840 -0.030 0.000 0.830 59 L CB -0.169 41.881 42.059 -0.015 0.000 0.959 59 L HN 0.802 nan 8.230 nan 0.000 0.457 60 G N -2.251 106.550 108.800 0.001 0.000 2.427 60 G HA2 0.429 4.389 3.960 -0.000 0.000 0.306 60 G HA3 0.429 4.389 3.960 -0.000 0.000 0.306 60 G C -1.986 173.097 174.900 0.306 0.000 1.280 60 G CA -0.555 44.547 45.100 0.004 0.000 0.837 60 G HN 0.039 nan 8.290 nan 0.000 0.482 61 H N -1.712 117.512 119.070 0.257 0.000 2.981 61 H HA 0.785 5.340 4.556 -0.000 0.000 0.327 61 H C -0.838 174.494 175.328 0.007 0.000 1.342 61 H CA -0.188 55.829 56.048 -0.052 0.000 1.123 61 H CB 2.210 31.812 29.762 -0.267 0.000 1.851 61 H HN 0.612 nan 8.280 nan 0.000 0.531 62 S N 0.731 116.403 115.700 -0.046 0.000 2.546 62 S HA 0.521 4.991 4.470 -0.000 0.000 0.274 62 S C -1.336 173.171 174.600 -0.154 0.000 1.121 62 S CA -0.741 57.340 58.200 -0.198 0.000 0.887 62 S CB 1.421 64.335 63.200 -0.476 0.000 1.094 62 S HN 0.356 nan 8.310 nan 0.000 0.474 63 L N 1.956 123.116 121.223 -0.105 0.000 2.309 63 L HA 0.828 5.168 4.340 -0.000 0.000 0.282 63 L C 0.619 177.516 176.870 0.046 0.000 1.036 63 L CA -0.111 54.713 54.840 -0.027 0.000 0.806 63 L CB 1.560 43.619 42.059 -0.000 0.000 1.220 63 L HN 0.820 nan 8.230 nan 0.000 0.429 64 G N 0.825 109.657 108.800 0.054 0.000 2.708 64 G HA2 0.755 4.715 3.960 -0.000 0.000 0.289 64 G HA3 0.755 4.715 3.960 -0.000 0.000 0.289 64 G C -1.098 173.869 174.900 0.112 0.000 1.416 64 G CA 0.158 45.317 45.100 0.098 0.000 0.829 64 G HN 0.746 nan 8.290 nan 0.000 0.480 65 A N -0.311 122.585 122.820 0.127 0.000 3.804 65 A HA 0.771 5.090 4.320 -0.000 0.000 0.174 65 A C -0.498 177.213 177.584 0.211 0.000 1.510 65 A CA -0.512 51.629 52.037 0.173 0.000 1.542 65 A CB -0.231 18.894 19.000 0.209 0.000 1.611 65 A HN 1.097 nan 8.150 nan 0.000 0.626 66 F N 1.179 121.182 119.950 0.089 0.000 2.466 66 F HA 0.444 4.971 4.527 -0.000 0.000 0.363 66 F C 0.336 176.175 175.800 0.065 0.000 1.109 66 F CA -0.546 57.529 58.000 0.125 0.000 1.161 66 F CB -0.654 38.501 39.000 0.257 0.000 1.117 66 F HN 0.345 nan 8.300 nan 0.000 0.539 67 L N 4.599 125.678 121.223 -0.240 0.000 3.795 67 L HA -0.287 4.053 4.340 -0.000 0.000 0.489 67 L C 0.297 177.041 176.870 -0.209 0.000 1.259 67 L CA 0.553 55.199 54.840 -0.323 0.000 0.765 67 L CB -1.937 39.712 42.059 -0.683 0.000 1.519 67 L HN 0.718 nan 8.230 nan 0.000 0.842 68 S N -0.032 115.599 115.700 -0.114 0.000 2.617 68 S HA 0.672 5.142 4.470 -0.000 0.000 0.269 68 S C -0.289 174.260 174.600 -0.085 0.000 1.292 68 S CA -1.019 57.115 58.200 -0.111 0.000 1.010 68 S CB 2.728 65.879 63.200 -0.083 0.000 0.944 68 S HN 0.275 nan 8.310 nan 0.000 0.536 69 L N 2.071 123.242 121.223 -0.086 0.000 2.294 69 L HA 0.707 5.047 4.340 -0.000 0.000 0.283 69 L C 0.021 176.860 176.870 -0.051 0.000 1.015 69 L CA -1.126 53.677 54.840 -0.061 0.000 0.831 69 L CB 0.316 42.344 42.059 -0.052 0.000 1.217 69 L HN 0.987 nan 8.230 nan 0.000 0.420 70 A N 4.991 127.786 122.820 -0.043 0.000 2.340 70 A HA 0.697 5.017 4.320 -0.000 0.000 0.268 70 A C -0.456 177.090 177.584 -0.062 0.000 1.100 70 A CA 0.057 52.072 52.037 -0.037 0.000 0.803 70 A CB 0.653 19.625 19.000 -0.047 0.000 1.043 70 A HN 1.240 nan 8.150 nan 0.000 0.488 71 V N -1.696 118.186 119.914 -0.054 0.000 2.888 71 V HA 0.916 5.035 4.120 -0.000 0.000 0.309 71 V C -0.319 175.713 176.094 -0.103 0.000 1.114 71 V CA -0.314 61.940 62.300 -0.076 0.000 0.940 71 V CB 1.288 33.086 31.823 -0.042 0.000 1.021 71 V HN 1.855 nan 8.190 nan 0.000 0.426 72 A N 2.446 125.164 122.820 -0.171 0.000 2.359 72 A HA 0.896 5.216 4.320 -0.000 0.000 0.303 72 A C 0.276 177.687 177.584 -0.288 0.000 1.066 72 A CA -0.147 51.756 52.037 -0.223 0.000 0.730 72 A CB 1.229 20.009 19.000 -0.367 0.000 1.211 72 A HN 2.096 nan 8.150 nan 0.000 0.439 73 G N 1.009 109.711 108.800 -0.165 0.000 2.343 73 G HA2 0.328 4.288 3.960 -0.000 0.000 0.254 73 G HA3 0.328 4.288 3.960 -0.000 0.000 0.254 73 G C 0.659 175.419 174.900 -0.233 0.000 1.277 73 G CA -0.156 44.855 45.100 -0.149 0.000 0.909 73 G HN 0.822 nan 8.290 nan 0.000 0.502 74 H N 2.304 121.424 119.070 0.083 0.000 2.353 74 H HA -0.182 4.374 4.556 -0.000 0.000 0.298 74 H C 2.730 178.093 175.328 0.058 0.000 1.103 74 H CA 1.954 58.026 56.048 0.039 0.000 1.293 74 H CB -0.211 29.553 29.762 0.004 0.000 1.372 74 H HN 0.640 nan 8.280 nan 0.000 0.501 75 S N -0.490 115.329 115.700 0.198 0.000 2.603 75 S HA 0.102 4.572 4.470 -0.000 0.000 0.229 75 S C 1.766 176.433 174.600 0.111 0.000 0.972 75 S CA 0.664 58.967 58.200 0.172 0.000 0.935 75 S CB -0.201 63.105 63.200 0.177 0.000 0.769 75 S HN 0.678 nan 8.310 nan 0.000 0.536 76 G N 1.207 110.057 108.800 0.083 0.000 2.148 76 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.254 76 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.254 76 G C 0.963 175.922 174.900 0.099 0.000 0.981 76 G CA 0.718 45.871 45.100 0.088 0.000 0.670 76 G HN 1.163 nan 8.290 nan 0.000 0.528 77 S N -0.499 115.251 115.700 0.083 0.000 2.436 77 S HA 0.346 4.816 4.470 -0.000 0.000 0.228 77 S C 0.672 175.311 174.600 0.066 0.000 1.014 77 S CA 1.310 59.553 58.200 0.072 0.000 0.950 77 S CB 0.045 63.280 63.200 0.057 0.000 0.784 77 S HN 1.281 nan 8.310 nan 0.000 0.504 78 D N -0.692 119.751 120.400 0.073 0.000 2.615 78 D HA 0.590 5.230 4.640 -0.000 0.000 0.267 78 D C -0.809 175.574 176.300 0.139 0.000 1.236 78 D CA -1.101 52.926 54.000 0.046 0.000 0.839 78 D CB 0.750 41.533 40.800 -0.027 0.000 1.380 78 D HN 0.280 nan 8.370 nan 0.000 0.433 79 F N -1.677 118.259 119.950 -0.024 0.000 2.626 79 F HA 0.961 5.488 4.527 -0.000 0.000 0.311 79 F C -1.380 174.444 175.800 0.039 0.000 1.088 79 F CA -0.947 57.016 58.000 -0.062 0.000 0.949 79 F CB 1.651 40.529 39.000 -0.202 0.000 1.322 79 F HN 0.800 nan 8.300 nan 0.000 0.461 80 A N 1.877 124.804 122.820 0.178 0.000 2.581 80 A HA 0.858 5.177 4.320 -0.000 0.000 0.290 80 A C -2.587 175.069 177.584 0.120 0.000 1.119 80 A CA -0.818 51.264 52.037 0.075 0.000 0.670 80 A CB 1.767 20.733 19.000 -0.057 0.000 1.280 80 A HN 1.277 nan 8.150 nan 0.000 0.425 81 L N -0.307 120.952 121.223 0.060 0.000 2.482 81 L HA 0.793 5.133 4.340 -0.000 0.000 0.263 81 L C -0.269 176.539 176.870 -0.103 0.000 0.957 81 L CA 0.061 54.922 54.840 0.034 0.000 0.836 81 L CB 2.004 44.180 42.059 0.195 0.000 1.324 81 L HN 1.403 nan 8.230 nan 0.000 0.406 82 A N 2.776 125.501 122.820 -0.160 0.000 2.276 82 A HA 0.851 5.171 4.320 -0.000 0.000 0.316 82 A C -0.512 176.841 177.584 -0.386 0.000 1.229 82 A CA -0.143 51.719 52.037 -0.291 0.000 0.851 82 A CB 1.338 20.175 19.000 -0.272 0.000 1.165 82 A HN 0.672 nan 8.150 nan 0.000 0.513 83 S N 0.714 115.998 115.700 -0.693 0.000 2.697 83 S HA 0.877 5.347 4.470 -0.000 0.000 0.289 83 S C -0.776 173.380 174.600 -0.741 0.000 1.149 83 S CA -0.324 57.433 58.200 -0.738 0.000 0.850 83 S CB 1.809 64.524 63.200 -0.808 0.000 1.151 83 S HN 0.867 nan 8.310 nan 0.000 0.491 84 T N 1.957 116.302 114.554 -0.347 0.000 2.991 84 T HA 0.637 4.987 4.350 -0.000 0.000 0.303 84 T C -1.274 173.367 174.700 -0.097 0.000 1.015 84 T CA -0.515 61.468 62.100 -0.194 0.000 1.007 84 T CB 1.557 70.349 68.868 -0.127 0.000 1.034 84 T HN 0.452 nan 8.240 nan 0.000 0.446 85 S N 1.628 117.221 115.700 -0.178 0.000 2.599 85 S HA 0.894 5.364 4.470 -0.000 0.000 0.294 85 S C -1.398 172.860 174.600 -0.570 0.000 1.094 85 S CA -0.720 57.367 58.200 -0.187 0.000 0.931 85 S CB 0.930 64.157 63.200 0.046 0.000 1.093 85 S HN 0.540 nan 8.310 nan 0.000 0.488 86 F N 0.639 120.630 119.950 0.069 0.000 2.588 86 F HA 0.669 5.196 4.527 -0.000 0.000 0.310 86 F C 0.234 176.045 175.800 0.018 0.000 1.082 86 F CA -1.115 56.906 58.000 0.035 0.000 0.929 86 F CB 1.278 40.282 39.000 0.007 0.000 1.254 86 F HN 0.622 nan 8.300 nan 0.000 0.455 87 A N 2.531 125.466 122.820 0.192 0.000 2.404 87 A HA 0.623 4.943 4.320 -0.000 0.000 0.273 87 A C 0.402 178.050 177.584 0.107 0.000 1.144 87 A CA -0.392 51.709 52.037 0.107 0.000 0.806 87 A CB -0.010 19.033 19.000 0.072 0.000 1.080 87 A HN 0.813 nan 8.150 nan 0.000 0.509 88 R N 1.036 121.583 120.500 0.078 0.000 3.390 88 R HA -0.115 4.225 4.340 -0.000 0.000 0.280 88 R C 0.187 176.520 176.300 0.055 0.000 1.126 88 R CA 0.858 56.988 56.100 0.050 0.000 0.757 88 R CB -2.757 27.560 30.300 0.027 0.000 1.296 88 R HN 1.115 nan 8.270 nan 0.000 0.431 89 S N -0.132 115.630 115.700 0.104 0.000 4.176 89 S HA 0.060 4.530 4.470 -0.000 0.000 0.501 89 S C 1.331 175.946 174.600 0.024 0.000 0.996 89 S CA 1.736 60.028 58.200 0.153 0.000 1.361 89 S CB -0.263 63.062 63.200 0.208 0.000 0.860 89 S HN 1.226 nan 8.310 nan 0.000 0.534 90 A N 2.868 125.614 122.820 -0.124 0.000 3.626 90 A HA 0.004 4.324 4.320 -0.000 0.000 0.190 90 A C 0.183 177.379 177.584 -0.646 0.000 1.039 90 A CA 0.473 52.218 52.037 -0.487 0.000 2.162 90 A CB -1.326 17.507 19.000 -0.278 0.000 0.454 90 A HN 0.969 nan 8.150 nan 0.000 0.586 91 K N -1.529 118.682 120.400 -0.317 0.000 2.499 91 K HA 0.700 5.020 4.320 -0.000 0.000 0.277 91 K C 0.629 177.238 176.600 0.015 0.000 1.025 91 K CA -0.250 55.916 56.287 -0.201 0.000 0.900 91 K CB 1.280 33.701 32.500 -0.130 0.000 1.494 91 K HN 2.013 nan 8.250 nan 0.000 0.442 92 G N 0.658 109.485 108.800 0.044 0.000 2.545 92 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.216 92 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.216 92 G C -1.247 173.750 174.900 0.162 0.000 1.314 92 G CA -0.388 44.768 45.100 0.094 0.000 0.906 92 G HN 0.620 nan 8.290 nan 0.000 0.563 93 K N 1.156 121.634 120.400 0.130 0.000 2.412 93 K HA 0.208 4.528 4.320 -0.000 0.000 0.284 93 K C 0.905 177.583 176.600 0.131 0.000 1.046 93 K CA -0.158 56.197 56.287 0.114 0.000 0.999 93 K CB 0.427 32.964 32.500 0.061 0.000 0.941 93 K HN 0.687 nan 8.250 nan 0.000 0.474 94 R N 2.430 123.005 120.500 0.125 0.000 2.441 94 R HA 0.191 4.531 4.340 -0.000 0.000 0.284 94 R C -0.892 175.361 176.300 -0.078 0.000 1.070 94 R CA -0.014 56.065 56.100 -0.035 0.000 1.047 94 R CB 0.759 31.094 30.300 0.058 0.000 1.016 94 R HN 0.456 nan 8.270 nan 0.000 0.477 95 T N 3.535 117.995 114.554 -0.156 0.000 2.949 95 T HA 0.199 4.548 4.350 -0.000 0.000 0.300 95 T C -1.592 173.118 174.700 0.016 0.000 0.988 95 T CA -0.833 61.246 62.100 -0.036 0.000 0.993 95 T CB 1.364 70.231 68.868 -0.001 0.000 0.984 95 T HN 0.514 nan 8.240 nan 0.000 0.442 96 D N 3.159 123.553 120.400 -0.010 0.000 2.232 96 D HA 0.521 5.161 4.640 -0.000 0.000 0.242 96 D C -0.502 175.783 176.300 -0.025 0.000 1.093 96 D CA 0.055 53.995 54.000 -0.101 0.000 0.845 96 D CB 1.005 41.701 40.800 -0.173 0.000 1.124 96 D HN 0.609 nan 8.370 nan 0.000 0.467 97 Y N -1.437 118.756 120.300 -0.177 0.000 2.581 97 Y HA 0.623 5.173 4.550 -0.000 0.000 0.337 97 Y C -1.460 174.337 175.900 -0.172 0.000 1.108 97 Y CA -1.381 56.624 58.100 -0.160 0.000 1.033 97 Y CB 0.724 39.110 38.460 -0.124 0.000 1.318 97 Y HN 0.035 nan 8.280 nan 0.000 0.459 98 V N 2.534 122.409 119.914 -0.066 0.000 2.370 98 V HA 0.392 4.512 4.120 -0.000 0.000 0.283 98 V C -0.432 175.637 176.094 -0.042 0.000 1.023 98 V CA -0.559 61.667 62.300 -0.122 0.000 0.857 98 V CB 1.211 32.962 31.823 -0.120 0.000 0.985 98 V HN 0.864 nan 8.190 nan 0.000 0.443 99 E N 3.511 123.656 120.200 -0.092 0.000 2.207 99 E HA 0.716 5.066 4.350 -0.000 0.000 0.270 99 E C -1.720 174.536 176.600 -0.573 0.000 0.927 99 E CA -0.577 55.657 56.400 -0.277 0.000 0.799 99 E CB 2.244 31.848 29.700 -0.159 0.000 1.172 99 E HN 0.452 nan 8.360 nan 0.000 0.404 100 V N 4.773 124.238 119.914 -0.749 0.000 2.443 100 V HA 0.383 4.503 4.120 -0.000 0.000 0.293 100 V C -0.995 174.566 176.094 -0.889 0.000 1.021 100 V CA -0.692 61.198 62.300 -0.685 0.000 0.848 100 V CB 0.699 32.317 31.823 -0.343 0.000 0.998 100 V HN 0.527 nan 8.190 nan 0.000 0.424 101 F N 1.834 121.487 119.950 -0.494 0.000 2.425 101 F HA 0.480 5.007 4.527 -0.000 0.000 0.331 101 F C 0.589 176.052 175.800 -0.562 0.000 1.085 101 F CA -0.800 56.821 58.000 -0.632 0.000 1.028 101 F CB 0.880 39.188 39.000 -1.153 0.000 1.177 101 F HN 0.409 nan 8.300 nan 0.000 0.487 102 D N 3.617 123.949 120.400 -0.114 0.000 2.348 102 D HA 0.126 4.766 4.640 -0.000 0.000 0.253 102 D C -1.722 174.642 176.300 0.106 0.000 1.161 102 D CA -1.976 52.019 54.000 -0.009 0.000 0.876 102 D CB 1.702 42.527 40.800 0.042 0.000 1.160 102 D HN 0.164 nan 8.370 nan 0.000 0.459 103 P HA -0.080 nan 4.420 nan 0.000 0.228 103 P C 1.076 178.696 177.300 0.533 0.000 1.151 103 P CA 0.456 63.842 63.100 0.476 0.000 0.770 103 P CB 0.553 32.468 31.700 0.359 0.000 0.786 104 V N -0.790 119.342 119.914 0.363 0.000 3.013 104 V HA -0.031 4.089 4.120 -0.000 0.000 0.238 104 V C 2.607 178.834 176.094 0.222 0.000 1.161 104 V CA 1.841 64.280 62.300 0.231 0.000 1.170 104 V CB -0.934 30.876 31.823 -0.021 0.000 0.917 104 V HN 0.194 nan 8.190 nan 0.000 0.478 105 T N -3.380 111.307 114.554 0.222 0.000 3.054 105 T HA -0.018 4.332 4.350 -0.000 0.000 0.259 105 T C 1.122 176.052 174.700 0.384 0.000 1.092 105 T CA 0.697 62.922 62.100 0.210 0.000 1.121 105 T CB -0.108 68.834 68.868 0.123 0.000 0.912 105 T HN 0.218 nan 8.240 nan 0.000 0.489 106 F N -0.325 119.690 119.950 0.109 0.000 2.748 106 F HA -0.147 4.380 4.527 -0.000 0.000 0.370 106 F C 0.400 176.281 175.800 0.135 0.000 0.620 106 F CA -0.354 57.713 58.000 0.112 0.000 1.233 106 F CB -2.047 37.014 39.000 0.102 0.000 1.708 106 F HN 0.284 nan 8.300 nan 0.000 0.298 107 L N 2.304 123.692 121.223 0.274 0.000 2.417 107 L HA 0.294 4.634 4.340 -0.000 0.000 0.268 107 L C -1.753 175.206 176.870 0.147 0.000 1.158 107 L CA -1.684 53.274 54.840 0.196 0.000 0.819 107 L CB 0.317 42.443 42.059 0.112 0.000 1.112 107 L HN -0.298 nan 8.230 nan 0.000 0.458 108 P HA 0.092 nan 4.420 nan 0.000 0.281 108 P C 0.555 177.761 177.300 -0.156 0.000 1.286 108 P CA -0.083 62.911 63.100 -0.176 0.000 0.772 108 P CB 0.461 32.058 31.700 -0.172 0.000 0.862 109 I N 0.460 120.905 120.570 -0.208 0.000 3.427 109 I HA 0.489 4.659 4.170 -0.000 0.000 0.288 109 I C 0.452 176.485 176.117 -0.140 0.000 1.249 109 I CA 0.051 61.269 61.300 -0.138 0.000 1.421 109 I CB 0.187 38.117 38.000 -0.116 0.000 1.086 109 I HN 0.141 nan 8.210 nan 0.000 0.448 110 A N 0.912 123.615 122.820 -0.196 0.000 2.604 110 A HA 0.590 4.910 4.320 -0.000 0.000 0.295 110 A C -1.816 175.657 177.584 -0.185 0.000 1.067 110 A CA -0.484 51.458 52.037 -0.159 0.000 0.683 110 A CB 1.517 20.433 19.000 -0.139 0.000 1.281 110 A HN 0.233 nan 8.150 nan 0.000 0.407 111 D N 2.097 122.422 120.400 -0.125 0.000 2.323 111 D HA 0.388 5.028 4.640 -0.000 0.000 0.242 111 D C -1.388 174.880 176.300 -0.053 0.000 1.347 111 D CA 0.025 53.967 54.000 -0.098 0.000 0.988 111 D CB 0.590 41.315 40.800 -0.124 0.000 1.314 111 D HN 0.465 nan 8.370 nan 0.000 0.564 112 I N 2.553 123.108 120.570 -0.025 0.000 2.321 112 I HA 0.243 4.413 4.170 -0.000 0.000 0.291 112 I C 0.729 176.860 176.117 0.023 0.000 0.998 112 I CA -0.666 60.626 61.300 -0.012 0.000 1.227 112 I CB 1.504 39.489 38.000 -0.026 0.000 1.368 112 I HN 0.037 nan 8.210 nan 0.000 0.466 113 E N 6.591 126.803 120.200 0.019 0.000 2.313 113 E HA 0.408 4.758 4.350 -0.000 0.000 0.276 113 E C -0.886 175.715 176.600 0.001 0.000 1.031 113 E CA -0.607 55.812 56.400 0.031 0.000 0.857 113 E CB 1.670 31.380 29.700 0.017 0.000 1.040 113 E HN 0.463 nan 8.360 nan 0.000 0.408 114 L N 4.795 126.001 121.223 -0.029 0.000 2.276 114 L HA 0.189 4.528 4.340 -0.000 0.000 0.286 114 L C -1.558 175.319 176.870 0.011 0.000 1.061 114 L CA -1.878 52.943 54.840 -0.032 0.000 0.807 114 L CB 0.721 42.675 42.059 -0.173 0.000 1.177 114 L HN 0.302 nan 8.230 nan 0.000 0.429 115 P HA -0.188 nan 4.420 nan 0.000 0.211 115 P C 0.253 177.576 177.300 0.037 0.000 1.181 115 P CA 1.385 64.509 63.100 0.039 0.000 0.929 115 P CB 0.203 31.930 31.700 0.045 0.000 0.789 116 D N -1.383 119.048 120.400 0.052 0.000 2.738 116 D HA 0.360 5.000 4.640 -0.000 0.000 0.246 116 D C -0.089 176.243 176.300 0.054 0.000 1.270 116 D CA -0.009 54.019 54.000 0.046 0.000 0.833 116 D CB -0.277 40.547 40.800 0.039 0.000 1.040 116 D HN 0.072 nan 8.370 nan 0.000 0.487 117 A N 2.445 125.291 122.820 0.043 0.000 2.303 117 A HA -0.153 4.167 4.320 -0.000 0.000 0.286 117 A C -1.588 176.042 177.584 0.076 0.000 1.429 117 A CA 0.066 52.127 52.037 0.041 0.000 0.738 117 A CB -1.032 18.003 19.000 0.058 0.000 1.149 117 A HN 0.252 nan 8.150 nan 0.000 0.364 118 P HA 0.062 nan 4.420 nan 0.000 0.259 118 P C 1.485 178.943 177.300 0.263 0.000 1.233 118 P CA 0.036 63.249 63.100 0.189 0.000 0.827 118 P CB 0.170 32.063 31.700 0.321 0.000 1.154 119 R N -0.542 120.031 120.500 0.122 0.000 2.159 119 R HA -0.160 4.180 4.340 -0.000 0.000 0.252 119 R C 0.143 176.638 176.300 0.324 0.000 1.144 119 R CA 1.328 57.494 56.100 0.110 0.000 0.961 119 R CB -0.845 29.394 30.300 -0.102 0.000 0.877 119 R HN 0.169 nan 8.270 nan 0.000 0.444 120 F N 0.060 120.069 119.950 0.099 0.000 2.172 120 F HA -0.193 4.334 4.527 -0.000 0.000 0.517 120 F C -1.210 174.610 175.800 0.034 0.000 1.283 120 F CA -0.389 57.679 58.000 0.114 0.000 1.659 120 F CB -1.239 37.897 39.000 0.225 0.000 2.647 120 F HN -0.188 nan 8.300 nan 0.000 0.726 121 S N 5.292 120.948 115.700 -0.073 0.000 2.405 121 S HA 0.755 5.225 4.470 -0.000 0.000 0.291 121 S C -0.146 174.108 174.600 -0.577 0.000 1.137 121 S CA 0.080 58.099 58.200 -0.301 0.000 1.061 121 S CB 0.869 64.032 63.200 -0.062 0.000 1.001 121 S HN 0.801 nan 8.310 nan 0.000 0.507 122 V N 0.892 120.434 119.914 -0.620 0.000 3.232 122 V HA 0.774 4.894 4.120 -0.000 0.000 0.303 122 V C 0.548 176.519 176.094 -0.204 0.000 1.311 122 V CA -1.441 60.543 62.300 -0.527 0.000 1.061 122 V CB 1.046 32.430 31.823 -0.733 0.000 1.085 122 V HN 0.706 nan 8.190 nan 0.000 0.447 123 G N 1.064 109.887 108.800 0.039 0.000 2.432 123 G HA2 0.523 4.483 3.960 -0.000 0.000 0.239 123 G HA3 0.523 4.483 3.960 -0.000 0.000 0.239 123 G C -2.662 172.353 174.900 0.192 0.000 1.291 123 G CA -0.668 44.624 45.100 0.321 0.000 0.863 123 G HN 0.575 nan 8.290 nan 0.000 0.560 124 P HA 0.495 nan 4.420 nan 0.000 0.286 124 P C -0.737 176.650 177.300 0.145 0.000 1.261 124 P CA -0.753 62.420 63.100 0.122 0.000 0.821 124 P CB 1.452 33.194 31.700 0.071 0.000 1.013 125 R N 0.772 121.283 120.500 0.018 0.000 2.575 125 R HA 0.419 4.759 4.340 -0.000 0.000 0.293 125 R C -0.756 175.525 176.300 -0.031 0.000 0.983 125 R CA -1.097 54.991 56.100 -0.021 0.000 0.887 125 R CB 0.904 31.217 30.300 0.022 0.000 1.184 125 R HN 0.300 nan 8.270 nan 0.000 0.445 126 V N 1.933 121.807 119.914 -0.068 0.000 2.557 126 V HA 0.101 4.221 4.120 -0.000 0.000 0.301 126 V C 0.314 176.261 176.094 -0.246 0.000 1.026 126 V CA 0.297 62.438 62.300 -0.264 0.000 1.137 126 V CB -0.074 31.582 31.823 -0.279 0.000 0.917 126 V HN 1.004 nan 8.190 nan 0.000 0.484 127 H N 1.503 120.593 119.070 0.033 0.000 3.823 127 H HA -0.145 4.411 4.556 -0.000 0.000 0.147 127 H C 0.818 176.104 175.328 -0.070 0.000 0.743 127 H CA 0.941 56.990 56.048 0.003 0.000 1.233 127 H CB -1.288 28.495 29.762 0.036 0.000 0.773 127 H HN 0.676 nan 8.280 nan 0.000 0.535 128 I N 1.174 121.724 120.570 -0.034 0.000 3.578 128 I HA 0.177 4.347 4.170 -0.000 0.000 0.295 128 I C 0.224 176.361 176.117 0.034 0.000 1.280 128 I CA 0.734 61.979 61.300 -0.092 0.000 1.347 128 I CB 0.371 38.298 38.000 -0.120 0.000 1.051 128 I HN 0.062 nan 8.210 nan 0.000 0.460 129 I N 0.130 120.713 120.570 0.022 0.000 2.534 129 I HA 0.469 4.639 4.170 -0.000 0.000 0.288 129 I C -0.246 175.885 176.117 0.023 0.000 1.077 129 I CA -0.598 60.736 61.300 0.057 0.000 1.051 129 I CB 1.882 39.928 38.000 0.077 0.000 1.234 129 I HN -0.086 nan 8.210 nan 0.000 0.425 130 G N 3.916 112.740 108.800 0.041 0.000 2.667 130 G HA2 0.425 4.385 3.960 -0.000 0.000 0.298 130 G HA3 0.425 4.385 3.960 -0.000 0.000 0.298 130 G C -1.601 173.337 174.900 0.062 0.000 1.377 130 G CA -0.641 44.495 45.100 0.060 0.000 0.964 130 G HN 0.616 nan 8.290 nan 0.000 0.493 131 N N -0.632 118.116 118.700 0.080 0.000 2.518 131 N HA 0.442 5.182 4.740 -0.000 0.000 0.283 131 N C 0.695 176.272 175.510 0.112 0.000 1.119 131 N CA -0.514 52.584 53.050 0.081 0.000 0.983 131 N CB 1.415 39.948 38.487 0.077 0.000 1.139 131 N HN 0.787 nan 8.380 nan 0.000 0.465 132 C N 0.446 119.806 119.300 0.100 0.000 2.347 132 C HA 0.649 5.109 4.460 -0.000 0.000 0.366 132 C C 2.063 177.131 174.990 0.129 0.000 1.241 132 C CA -0.528 58.561 59.018 0.118 0.000 2.360 132 C CB 0.102 27.905 27.740 0.106 0.000 2.290 132 C HN 0.863 nan 8.230 nan 0.000 0.587 133 A N 1.465 124.363 122.820 0.130 0.000 1.940 133 A HA -0.175 4.145 4.320 -0.000 0.000 0.221 133 A C 2.252 179.898 177.584 0.104 0.000 1.190 133 A CA 3.083 55.194 52.037 0.123 0.000 0.647 133 A CB -1.411 17.640 19.000 0.086 0.000 0.821 133 A HN 1.610 nan 8.150 nan 0.000 0.457 134 S N -2.567 113.181 115.700 0.079 0.000 2.527 134 S HA 0.191 4.661 4.470 -0.000 0.000 0.222 134 S C 0.891 175.532 174.600 0.068 0.000 0.985 134 S CA 0.920 59.158 58.200 0.063 0.000 0.921 134 S CB -0.143 63.084 63.200 0.045 0.000 0.772 134 S HN 0.998 nan 8.310 nan 0.000 0.529 135 S N -0.141 115.605 115.700 0.077 0.000 3.171 135 S HA -0.180 4.290 4.470 -0.000 0.000 0.279 135 S C 0.924 175.549 174.600 0.041 0.000 1.294 135 S CA 0.619 58.857 58.200 0.064 0.000 1.077 135 S CB -1.928 61.312 63.200 0.066 0.000 1.298 135 S HN 1.115 nan 8.310 nan 0.000 0.666 136 A N -1.065 121.779 122.820 0.040 0.000 2.275 136 A HA 0.533 4.853 4.320 -0.000 0.000 0.212 136 A C 0.711 178.312 177.584 0.028 0.000 1.201 136 A CA 0.779 52.833 52.037 0.028 0.000 0.843 136 A CB 0.006 19.022 19.000 0.025 0.000 0.873 136 A HN 0.749 nan 8.150 nan 0.000 0.492 137 C N -1.651 117.672 119.300 0.037 0.000 3.086 137 C HA 0.664 5.124 4.460 -0.000 0.000 0.311 137 C C -0.676 174.341 174.990 0.046 0.000 1.260 137 C CA -0.973 58.069 59.018 0.040 0.000 1.426 137 C CB 1.200 28.967 27.740 0.046 0.000 1.826 137 C HN 0.501 nan 8.230 nan 0.000 0.474 138 L N 2.664 123.918 121.223 0.053 0.000 2.376 138 L HA 0.695 5.035 4.340 -0.000 0.000 0.275 138 L C -1.511 175.416 176.870 0.095 0.000 0.987 138 L CA -0.369 54.510 54.840 0.066 0.000 0.828 138 L CB 0.816 42.908 42.059 0.055 0.000 1.249 138 L HN 0.494 nan 8.230 nan 0.000 0.409 139 L N 6.048 127.310 121.223 0.066 0.000 2.282 139 L HA 0.504 4.843 4.340 -0.000 0.000 0.288 139 L C -0.476 176.456 176.870 0.103 0.000 1.033 139 L CA -0.138 54.709 54.840 0.010 0.000 0.807 139 L CB 0.963 42.953 42.059 -0.114 0.000 1.209 139 L HN 0.591 nan 8.230 nan 0.000 0.423 140 F N 2.198 122.134 119.950 -0.023 0.000 2.565 140 F HA 0.591 5.118 4.527 -0.000 0.000 0.313 140 F C -1.025 174.819 175.800 0.074 0.000 1.091 140 F CA -1.451 56.562 58.000 0.023 0.000 0.915 140 F CB 1.305 40.311 39.000 0.009 0.000 1.208 140 F HN 0.241 nan 8.300 nan 0.000 0.453 141 F N 5.290 125.297 119.950 0.095 0.000 2.420 141 F HA 0.495 5.021 4.527 -0.000 0.000 0.352 141 F C -0.901 174.973 175.800 0.124 0.000 1.108 141 F CA -0.771 57.235 58.000 0.010 0.000 1.162 141 F CB 0.860 39.877 39.000 0.029 0.000 1.118 141 F HN 0.667 nan 8.300 nan 0.000 0.510 142 L N 8.109 128.861 121.223 -0.785 0.000 2.282 142 L HA 0.258 4.598 4.340 -0.000 0.000 0.288 142 L C -0.532 175.589 176.870 -1.249 0.000 1.033 142 L CA -0.375 54.072 54.840 -0.656 0.000 0.807 142 L CB 1.322 43.120 42.059 -0.435 0.000 1.209 142 L HN 0.895 nan 8.230 nan 0.000 0.423 143 F N 3.402 122.791 119.950 -0.935 0.000 2.536 143 F HA 0.407 4.933 4.527 -0.000 0.000 0.278 143 F C 1.316 176.912 175.800 -0.340 0.000 0.945 143 F CA 0.235 57.763 58.000 -0.787 0.000 1.244 143 F CB 0.095 38.510 39.000 -0.975 0.000 1.118 143 F HN 0.418 nan 8.300 nan 0.000 0.725 144 G N 0.372 109.219 108.800 0.079 0.000 2.406 144 G HA2 0.349 4.309 3.960 -0.000 0.000 0.251 144 G HA3 0.349 4.309 3.960 -0.000 0.000 0.251 144 G C 0.467 175.332 174.900 -0.058 0.000 1.271 144 G CA 0.567 45.718 45.100 0.085 0.000 0.859 144 G HN 0.663 nan 8.290 nan 0.000 0.540 145 S N 0.174 115.827 115.700 -0.078 0.000 1.586 145 S HA -0.250 4.220 4.470 -0.000 0.000 0.250 145 S C 0.785 175.298 174.600 -0.145 0.000 0.736 145 S CA 2.039 60.191 58.200 -0.081 0.000 1.433 145 S CB -1.724 61.446 63.200 -0.051 0.000 1.058 145 S HN 2.389 nan 8.310 nan 0.000 0.494 146 S N 0.583 116.164 115.700 -0.198 0.000 2.536 146 S HA 0.825 5.294 4.470 -0.000 0.000 0.271 146 S C -0.607 173.788 174.600 -0.342 0.000 1.134 146 S CA 0.030 58.091 58.200 -0.232 0.000 0.897 146 S CB 1.845 64.942 63.200 -0.171 0.000 1.094 146 S HN 1.672 nan 8.310 nan 0.000 0.473 147 A N 1.600 124.208 122.820 -0.354 0.000 2.451 147 A HA 0.739 5.059 4.320 -0.000 0.000 0.266 147 A C 0.476 177.826 177.584 -0.389 0.000 1.119 147 A CA 0.172 51.941 52.037 -0.447 0.000 0.786 147 A CB -0.763 18.069 19.000 -0.281 0.000 1.061 147 A HN 1.942 nan 8.150 nan 0.000 0.503 148 A N 1.713 124.194 122.820 -0.564 0.000 2.612 148 A HA 0.797 5.117 4.320 -0.000 0.000 0.293 148 A C -0.430 176.924 177.584 -0.383 0.000 1.075 148 A CA 0.036 51.855 52.037 -0.364 0.000 0.680 148 A CB 0.947 19.762 19.000 -0.308 0.000 1.279 148 A HN 2.292 nan 8.150 nan 0.000 0.411 149 A N 0.687 123.355 122.820 -0.252 0.000 2.273 149 A HA 0.708 5.028 4.320 -0.000 0.000 0.315 149 A C 0.464 177.787 177.584 -0.436 0.000 1.256 149 A CA 0.135 51.999 52.037 -0.287 0.000 0.851 149 A CB 0.292 19.212 19.000 -0.133 0.000 1.172 149 A HN 1.981 nan 8.150 nan 0.000 0.508 150 G N 0.826 109.100 108.800 -0.876 0.000 2.476 150 G HA2 0.523 4.483 3.960 -0.000 0.000 0.269 150 G HA3 0.523 4.483 3.960 -0.000 0.000 0.269 150 G C -0.638 174.013 174.900 -0.415 0.000 1.195 150 G CA -0.434 44.126 45.100 -0.901 0.000 0.843 150 G HN 0.875 nan 8.290 nan 0.000 0.545 151 L N 1.742 122.885 121.223 -0.134 0.000 2.372 151 L HA 0.584 4.924 4.340 -0.000 0.000 0.273 151 L C -0.143 176.768 176.870 0.068 0.000 0.989 151 L CA -0.641 54.191 54.840 -0.012 0.000 0.841 151 L CB 1.797 43.843 42.059 -0.021 0.000 1.225 151 L HN 0.568 nan 8.230 nan 0.000 0.414 152 S N 3.997 119.763 115.700 0.112 0.000 2.451 152 S HA 0.491 4.961 4.470 -0.000 0.000 0.301 152 S C -0.953 173.678 174.600 0.052 0.000 1.116 152 S CA -0.477 57.780 58.200 0.095 0.000 1.093 152 S CB 1.822 65.093 63.200 0.118 0.000 1.017 152 S HN 0.488 nan 8.310 nan 0.000 0.482 153 V N 7.093 127.026 119.914 0.033 0.000 2.370 153 V HA 0.630 4.750 4.120 -0.000 0.000 0.279 153 V C -2.502 173.596 176.094 0.006 0.000 1.029 153 V CA -2.322 59.989 62.300 0.020 0.000 0.870 153 V CB 1.606 33.439 31.823 0.016 0.000 0.984 153 V HN 0.801 nan 8.190 nan 0.000 0.451 154 P HA 0.449 nan 4.420 nan 0.000 0.274 154 P C 0.247 177.540 177.300 -0.012 0.000 1.504 154 P CA 0.072 63.162 63.100 -0.016 0.000 1.011 154 P CB 0.839 32.523 31.700 -0.025 0.000 1.366 155 G N 2.329 111.120 108.800 -0.014 0.000 4.731 155 G HA2 0.295 4.255 3.960 -0.000 0.000 0.219 155 G HA3 0.295 4.255 3.960 -0.000 0.000 0.219 155 G C 0.238 175.129 174.900 -0.015 0.000 0.668 155 G CA 0.400 45.493 45.100 -0.012 0.000 0.964 155 G HN 0.485 nan 8.290 nan 0.000 0.679 156 A N -0.994 121.814 122.820 -0.021 0.000 2.876 156 A HA 0.250 4.570 4.320 -0.000 0.000 0.287 156 A C 0.386 177.960 177.584 -0.016 0.000 1.455 156 A CA 1.782 53.803 52.037 -0.026 0.000 0.744 156 A CB -1.831 17.148 19.000 -0.034 0.000 1.041 156 A HN 2.163 nan 8.150 nan 0.000 0.500 157 S N -1.333 114.364 115.700 -0.005 0.000 2.552 157 S HA 0.524 4.994 4.470 -0.000 0.000 0.272 157 S C -0.886 173.726 174.600 0.020 0.000 1.150 157 S CA 0.211 58.413 58.200 0.004 0.000 0.849 157 S CB 1.338 64.540 63.200 0.003 0.000 1.113 157 S HN 1.289 nan 8.310 nan 0.000 0.458 158 D N 1.517 121.935 120.400 0.030 0.000 2.382 158 D HA 0.292 4.932 4.640 -0.000 0.000 0.245 158 D C 0.558 176.885 176.300 0.044 0.000 1.120 158 D CA 0.117 54.152 54.000 0.059 0.000 0.890 158 D CB 0.847 41.696 40.800 0.082 0.000 1.201 158 D HN 0.452 nan 8.370 nan 0.000 0.433 159 D N 1.679 122.108 120.400 0.048 0.000 2.845 159 D HA 0.088 4.728 4.640 -0.000 0.000 0.272 159 D C -0.494 175.814 176.300 0.014 0.000 1.275 159 D CA 0.416 54.432 54.000 0.026 0.000 1.029 159 D CB 0.309 41.122 40.800 0.022 0.000 1.131 159 D HN 0.563 nan 8.370 nan 0.000 0.423 160 Q N 0.079 119.880 119.800 0.002 0.000 2.386 160 Q HA 0.252 4.592 4.340 -0.000 0.000 0.274 160 Q C -1.790 174.174 176.000 -0.060 0.000 1.011 160 Q CA -0.612 55.178 55.803 -0.021 0.000 0.867 160 Q CB 1.468 30.194 28.738 -0.019 0.000 1.409 160 Q HN 0.059 nan 8.270 nan 0.000 0.395 161 L N 3.744 124.923 121.223 -0.074 0.000 2.302 161 L HA 0.291 4.631 4.340 -0.000 0.000 0.285 161 L C -0.236 176.564 176.870 -0.117 0.000 1.090 161 L CA 0.191 54.951 54.840 -0.134 0.000 0.866 161 L CB 0.648 42.631 42.059 -0.127 0.000 1.244 161 L HN 0.737 nan 8.230 nan 0.000 0.435 162 T N 4.216 118.698 114.554 -0.119 0.000 2.752 162 T HA 0.112 4.462 4.350 -0.000 0.000 0.295 162 T C 0.639 175.288 174.700 -0.085 0.000 0.923 162 T CA -0.145 61.911 62.100 -0.074 0.000 1.112 162 T CB 0.448 69.303 68.868 -0.021 0.000 0.884 162 T HN 0.335 nan 8.240 nan 0.000 0.525 163 K N 2.660 123.015 120.400 -0.076 0.000 2.350 163 K HA 0.393 4.713 4.320 -0.000 0.000 0.279 163 K C 0.035 176.600 176.600 -0.059 0.000 1.027 163 K CA -0.075 56.163 56.287 -0.081 0.000 0.969 163 K CB 0.561 33.015 32.500 -0.076 0.000 0.954 163 K HN 0.497 nan 8.250 nan 0.000 0.474 164 S N 0.451 116.112 115.700 -0.065 0.000 2.651 164 S HA 0.585 5.055 4.470 -0.000 0.000 0.279 164 S C -0.845 173.724 174.600 -0.051 0.000 1.148 164 S CA -0.967 57.210 58.200 -0.038 0.000 0.837 164 S CB 1.772 64.974 63.200 0.002 0.000 1.138 164 S HN 0.716 nan 8.310 nan 0.000 0.478 165 A N 0.959 123.759 122.820 -0.034 0.000 2.267 165 A HA 0.616 4.936 4.320 -0.000 0.000 0.271 165 A C 0.556 178.108 177.584 -0.052 0.000 1.131 165 A CA -0.235 51.782 52.037 -0.033 0.000 0.818 165 A CB -0.130 18.865 19.000 -0.009 0.000 1.118 165 A HN 0.766 nan 8.150 nan 0.000 0.501 166 S N -0.728 114.957 115.700 -0.025 0.000 2.898 166 S HA 0.295 4.765 4.470 -0.000 0.000 0.324 166 S C -0.456 174.141 174.600 -0.005 0.000 1.171 166 S CA -0.251 57.944 58.200 -0.010 0.000 1.288 166 S CB -1.845 61.421 63.200 0.110 0.000 1.490 166 S HN 0.633 nan 8.310 nan 0.000 0.570 167 C N 4.430 123.519 119.300 -0.353 0.000 2.888 167 C HA 0.618 5.078 4.460 -0.000 0.000 0.308 167 C C 0.429 174.819 174.990 -0.999 0.000 1.213 167 C CA -0.801 58.032 59.018 -0.309 0.000 1.461 167 C CB 1.275 28.967 27.740 -0.080 0.000 1.934 167 C HN 0.855 nan 8.230 nan 0.000 0.474 168 F N 0.357 120.275 119.950 -0.053 0.000 2.446 168 F HA 0.261 4.788 4.527 -0.000 0.000 0.234 168 F C 1.322 176.901 175.800 -0.367 0.000 1.067 168 F CA 0.322 58.149 58.000 -0.287 0.000 0.986 168 F CB -1.060 37.931 39.000 -0.014 0.000 1.145 168 F HN 0.518 nan 8.300 nan 0.000 0.661 169 H N 0.006 119.129 119.070 0.088 0.000 2.711 169 H HA 0.402 4.958 4.556 -0.000 0.000 0.381 169 H C -0.569 174.646 175.328 -0.189 0.000 1.535 169 H CA 0.181 56.190 56.048 -0.065 0.000 1.470 169 H CB 0.063 29.840 29.762 0.025 0.000 1.551 169 H HN 0.039 nan 8.280 nan 0.000 0.613 170 I N 0.784 121.191 120.570 -0.272 0.000 2.497 170 I HA 0.182 4.352 4.170 -0.000 0.000 0.284 170 I C -0.990 174.938 176.117 -0.315 0.000 1.060 170 I CA -0.349 60.828 61.300 -0.205 0.000 1.071 170 I CB 1.073 38.967 38.000 -0.177 0.000 1.216 170 I HN 0.546 nan 8.210 nan 0.000 0.442 171 H N 5.847 125.055 119.070 0.231 0.000 2.866 171 H HA 0.354 4.910 4.556 -0.000 0.000 0.287 171 H C -2.652 172.840 175.328 0.274 0.000 1.106 171 H CA -1.953 54.204 56.048 0.182 0.000 1.396 171 H CB 1.064 30.888 29.762 0.103 0.000 1.469 171 H HN 0.258 nan 8.280 nan 0.000 0.500 172 P HA 0.096 nan 4.420 nan 0.000 0.282 172 P C 0.936 178.398 177.300 0.269 0.000 1.262 172 P CA -0.012 63.268 63.100 0.301 0.000 0.773 172 P CB 1.540 33.370 31.700 0.217 0.000 0.879 173 G N 1.895 110.875 108.800 0.299 0.000 2.719 173 G HA2 0.433 4.393 3.960 -0.000 0.000 0.211 173 G HA3 0.433 4.393 3.960 -0.000 0.000 0.211 173 G C 0.262 175.258 174.900 0.160 0.000 1.140 173 G CA 0.538 45.789 45.100 0.251 0.000 0.790 173 G HN 0.750 nan 8.290 nan 0.000 0.529 174 A N -1.564 121.343 122.820 0.145 0.000 2.493 174 A HA 0.744 5.064 4.320 -0.000 0.000 0.300 174 A C 1.145 178.782 177.584 0.089 0.000 1.152 174 A CA 0.471 52.565 52.037 0.096 0.000 0.643 174 A CB -0.088 18.958 19.000 0.077 0.000 1.316 174 A HN 0.846 nan 8.150 nan 0.000 0.469 175 A N -0.699 122.159 122.820 0.063 0.000 1.908 175 A HA 0.261 4.581 4.320 -0.000 0.000 0.218 175 A C 1.762 179.383 177.584 0.062 0.000 1.181 175 A CA 2.854 54.926 52.037 0.059 0.000 0.627 175 A CB -0.687 18.337 19.000 0.040 0.000 0.818 175 A HN 2.170 nan 8.150 nan 0.000 0.445 176 A N -1.482 121.367 122.820 0.048 0.000 2.535 176 A HA 0.508 4.828 4.320 -0.000 0.000 0.273 176 A C 0.301 177.894 177.584 0.015 0.000 1.267 176 A CA 0.530 52.588 52.037 0.035 0.000 0.940 176 A CB 0.108 19.114 19.000 0.011 0.000 1.101 176 A HN 0.286 nan 8.150 nan 0.000 0.521 177 T N 1.050 115.626 114.554 0.037 0.000 2.993 177 T HA 0.575 4.925 4.350 -0.000 0.000 0.312 177 T C -0.989 173.736 174.700 0.042 0.000 1.115 177 T CA -0.516 61.555 62.100 -0.048 0.000 1.027 177 T CB 1.262 70.099 68.868 -0.052 0.000 1.116 177 T HN 0.521 nan 8.240 nan 0.000 0.464 178 H N 0.495 119.528 119.070 -0.062 0.000 2.961 178 H HA 0.433 4.989 4.556 -0.000 0.000 0.371 178 H C -2.008 173.254 175.328 -0.109 0.000 1.190 178 H CA -1.051 55.016 56.048 0.030 0.000 1.138 178 H CB 1.105 30.906 29.762 0.066 0.000 1.816 178 H HN 0.537 nan 8.280 nan 0.000 0.551 179 Y N 2.244 122.714 120.300 0.283 0.000 2.700 179 Y HA 0.148 4.698 4.550 -0.000 0.000 0.333 179 Y C 0.585 176.708 175.900 0.371 0.000 1.036 179 Y CA -0.872 57.382 58.100 0.257 0.000 1.287 179 Y CB 0.775 39.371 38.460 0.226 0.000 1.132 179 Y HN 0.438 nan 8.280 nan 0.000 0.510 180 L N 3.768 125.251 121.223 0.433 0.000 2.650 180 L HA 0.365 4.705 4.340 -0.000 0.000 0.239 180 L C 0.921 177.970 176.870 0.298 0.000 1.412 180 L CA 0.021 55.064 54.840 0.339 0.000 1.219 180 L CB -1.110 41.132 42.059 0.304 0.000 1.534 180 L HN 0.594 nan 8.230 nan 0.000 0.430 181 G N -0.087 108.979 108.800 0.443 0.000 2.684 181 G HA2 0.263 4.223 3.960 -0.000 0.000 0.255 181 G HA3 0.263 4.223 3.960 -0.000 0.000 0.255 181 G C -0.129 175.025 174.900 0.422 0.000 1.219 181 G CA 0.060 45.427 45.100 0.444 0.000 0.901 181 G HN 0.524 nan 8.290 nan 0.000 0.548 182 S N -2.264 113.595 115.700 0.264 0.000 3.697 182 S HA -0.162 4.308 4.470 -0.000 0.000 0.569 182 S C 0.211 174.964 174.600 0.255 0.000 0.803 182 S CA 0.518 58.786 58.200 0.113 0.000 1.299 182 S CB -1.464 61.538 63.200 -0.330 0.000 1.561 182 S HN 1.019 nan 8.310 nan 0.000 0.611 183 C N 6.323 125.724 119.300 0.168 0.000 3.307 183 C HA 0.635 5.095 4.460 -0.000 0.000 0.350 183 C C -1.226 173.842 174.990 0.129 0.000 1.549 183 C CA -0.986 58.168 59.018 0.226 0.000 1.396 183 C CB 0.832 28.658 27.740 0.143 0.000 1.970 183 C HN 0.569 nan 8.230 nan 0.000 0.441 184 P HA 0.029 nan 4.420 nan 0.000 0.217 184 P C 0.584 177.902 177.300 0.029 0.000 1.154 184 P CA 1.390 64.526 63.100 0.061 0.000 0.841 184 P CB -0.087 31.659 31.700 0.076 0.000 0.788 185 A N -0.322 122.524 122.820 0.044 0.000 2.840 185 A HA 0.243 4.563 4.320 -0.000 0.000 0.269 185 A C 0.176 177.777 177.584 0.028 0.000 1.439 185 A CA -0.166 51.888 52.037 0.028 0.000 1.083 185 A CB -1.454 17.563 19.000 0.029 0.000 1.019 185 A HN 0.055 nan 8.150 nan 0.000 0.607 186 S N -0.313 115.396 115.700 0.015 0.000 4.657 186 S HA -0.126 4.344 4.470 -0.000 0.000 0.552 186 S C 0.194 174.818 174.600 0.038 0.000 0.907 186 S CA 1.038 59.240 58.200 0.003 0.000 1.210 186 S CB -0.953 62.225 63.200 -0.036 0.000 2.295 186 S HN 1.375 nan 8.310 nan 0.000 0.323 187 L N -0.629 120.638 121.223 0.074 0.000 2.794 187 L HA -0.158 4.182 4.340 -0.000 0.000 0.613 187 L C 0.202 177.161 176.870 0.149 0.000 1.002 187 L CA 0.663 55.587 54.840 0.139 0.000 1.323 187 L CB -0.868 41.277 42.059 0.143 0.000 1.787 187 L HN 0.995 nan 8.230 nan 0.000 0.859 188 A N 3.884 126.806 122.820 0.170 0.000 2.318 188 A HA 0.907 5.227 4.320 -0.000 0.000 0.324 188 A C 0.158 177.724 177.584 -0.031 0.000 1.170 188 A CA 0.223 52.307 52.037 0.078 0.000 0.810 188 A CB 1.552 20.585 19.000 0.054 0.000 1.198 188 A HN 1.175 nan 8.150 nan 0.000 0.484 189 A N 2.393 125.091 122.820 -0.204 0.000 2.256 189 A HA 0.665 4.985 4.320 -0.000 0.000 0.317 189 A C -0.006 177.328 177.584 -0.417 0.000 1.318 189 A CA -0.364 51.340 52.037 -0.555 0.000 0.894 189 A CB 0.263 18.921 19.000 -0.569 0.000 1.165 189 A HN 0.886 nan 8.150 nan 0.000 0.525 190 S N 1.830 117.196 115.700 -0.557 0.000 2.454 190 S HA 0.494 4.964 4.470 -0.000 0.000 0.306 190 S C -1.018 173.294 174.600 -0.481 0.000 1.100 190 S CA -0.613 57.298 58.200 -0.482 0.000 1.087 190 S CB 1.522 64.429 63.200 -0.489 0.000 1.019 190 S HN 0.673 nan 8.310 nan 0.000 0.480 191 D N 3.039 123.276 120.400 -0.272 0.000 2.461 191 D HA 0.175 4.815 4.640 -0.000 0.000 0.240 191 D C 0.834 177.066 176.300 -0.112 0.000 1.094 191 D CA -0.649 53.244 54.000 -0.179 0.000 0.868 191 D CB 0.870 41.590 40.800 -0.133 0.000 1.062 191 D HN 0.458 nan 8.370 nan 0.000 0.530 192 L N 1.471 122.648 121.223 -0.076 0.000 2.599 192 L HA 0.433 4.773 4.340 -0.000 0.000 0.230 192 L C 0.586 177.445 176.870 -0.017 0.000 1.141 192 L CA 0.018 54.842 54.840 -0.028 0.000 0.877 192 L CB -1.424 40.650 42.059 0.025 0.000 1.009 192 L HN 0.171 nan 8.230 nan 0.000 0.447 193 A N 0.593 123.399 122.820 -0.023 0.000 2.455 193 A HA 0.455 4.775 4.320 -0.000 0.000 0.244 193 A C 1.480 179.056 177.584 -0.014 0.000 1.099 193 A CA 1.166 53.195 52.037 -0.014 0.000 0.786 193 A CB -0.175 18.817 19.000 -0.014 0.000 1.051 193 A HN 1.221 nan 8.150 nan 0.000 0.508 194 A N -0.641 122.174 122.820 -0.009 0.000 5.391 194 A HA -0.027 4.293 4.320 -0.000 0.000 0.315 194 A C 2.040 179.618 177.584 -0.009 0.000 1.874 194 A CA 3.067 55.098 52.037 -0.009 0.000 0.714 194 A CB -1.837 17.156 19.000 -0.012 0.000 1.335 194 A HN 2.591 nan 8.150 nan 0.000 0.382 195 A N -0.240 122.573 122.820 -0.012 0.000 1.843 195 A HA 0.397 4.717 4.320 -0.000 0.000 0.213 195 A C 0.040 177.614 177.584 -0.017 0.000 1.202 195 A CA 2.194 54.223 52.037 -0.013 0.000 0.607 195 A CB -1.531 17.461 19.000 -0.013 0.000 0.847 195 A HN 0.951 nan 8.150 nan 0.000 0.445 196 P HA 0.590 nan 4.420 nan 0.000 0.341 196 P C -0.962 176.318 177.300 -0.033 0.000 1.297 196 P CA -0.155 62.929 63.100 -0.027 0.000 0.761 196 P CB 1.016 32.698 31.700 -0.029 0.000 1.574 197 A N -1.331 121.465 122.820 -0.041 0.000 2.385 197 A HA 0.613 4.933 4.320 -0.000 0.000 0.290 197 A C 0.480 178.028 177.584 -0.061 0.000 1.094 197 A CA -0.061 51.943 52.037 -0.054 0.000 0.729 197 A CB 0.972 19.943 19.000 -0.049 0.000 1.194 197 A HN 0.475 nan 8.150 nan 0.000 0.442 198 A N 2.551 125.325 122.820 -0.077 0.000 1.843 198 A HA 0.602 4.922 4.320 -0.000 0.000 0.213 198 A C 1.377 178.914 177.584 -0.078 0.000 1.239 198 A CA 1.390 53.384 52.037 -0.073 0.000 0.606 198 A CB -0.834 18.122 19.000 -0.073 0.000 0.903 198 A HN 2.870 nan 8.150 nan 0.000 0.455 199 A N -1.692 121.063 122.820 -0.107 0.000 1.740 199 A HA 0.344 4.664 4.320 -0.000 0.000 0.325 199 A C 0.422 177.962 177.584 -0.072 0.000 1.042 199 A CA 0.573 52.551 52.037 -0.099 0.000 0.567 199 A CB -1.520 17.437 19.000 -0.072 0.000 1.864 199 A HN 2.096 nan 8.150 nan 0.000 0.275 200 G N 1.394 110.147 108.800 -0.079 0.000 2.590 200 G HA2 0.653 4.613 3.960 -0.000 0.000 0.310 200 G HA3 0.653 4.613 3.960 -0.000 0.000 0.310 200 G C -0.339 174.547 174.900 -0.025 0.000 1.347 200 G CA -0.712 44.360 45.100 -0.046 0.000 0.963 200 G HN 1.004 nan 8.290 nan 0.000 0.494 201 I N 2.458 123.027 120.570 -0.002 0.000 2.365 201 I HA 0.185 4.355 4.170 -0.000 0.000 0.291 201 I C 0.672 176.809 176.117 0.034 0.000 1.004 201 I CA -0.694 60.618 61.300 0.020 0.000 1.311 201 I CB 1.658 39.668 38.000 0.017 0.000 1.401 201 I HN 0.065 nan 8.210 nan 0.000 0.491 202 V N 4.910 124.858 119.914 0.056 0.000 3.503 202 V HA 0.134 4.254 4.120 -0.000 0.000 0.300 202 V C 1.034 177.147 176.094 0.032 0.000 1.099 202 V CA -0.093 62.242 62.300 0.058 0.000 1.117 202 V CB 1.414 33.290 31.823 0.088 0.000 1.122 202 V HN 0.946 nan 8.190 nan 0.000 0.476 203 G N 2.119 110.933 108.800 0.024 0.000 2.444 203 G HA2 0.460 4.419 3.960 -0.000 0.000 0.303 203 G HA3 0.460 4.419 3.960 -0.000 0.000 0.303 203 G C 0.320 175.221 174.900 0.003 0.000 1.032 203 G CA 0.194 45.301 45.100 0.010 0.000 1.137 203 G HN 1.272 nan 8.290 nan 0.000 0.430 204 A N 2.985 125.805 122.820 -0.001 0.000 2.550 204 A HA 0.228 4.548 4.320 -0.000 0.000 0.273 204 A C 0.960 178.530 177.584 -0.024 0.000 1.017 204 A CA 0.452 52.481 52.037 -0.012 0.000 0.910 204 A CB -0.250 18.743 19.000 -0.013 0.000 0.891 204 A HN 0.898 nan 8.150 nan 0.000 0.507 205 Q N 2.521 122.299 119.800 -0.037 0.000 2.316 205 Q HA 0.541 4.880 4.340 -0.000 0.000 0.215 205 Q C 0.689 176.647 176.000 -0.070 0.000 1.020 205 Q CA -0.088 55.684 55.803 -0.050 0.000 0.970 205 Q CB -0.398 28.307 28.738 -0.056 0.000 1.187 205 Q HN 2.112 nan 8.270 nan 0.000 0.546 206 C N -1.313 117.942 119.300 -0.075 0.000 0.168 206 C HA -0.042 4.418 4.460 -0.000 0.000 0.017 206 C C 0.396 175.344 174.990 -0.071 0.000 0.171 206 C CA 0.160 59.126 59.018 -0.087 0.000 0.499 206 C CB -2.066 25.592 27.740 -0.137 0.000 3.212 206 C HN 1.460 nan 8.230 nan 0.000 1.118 207 T N 1.711 116.228 114.554 -0.062 0.000 2.936 207 T HA 0.670 5.020 4.350 -0.000 0.000 0.282 207 T C 1.369 176.037 174.700 -0.052 0.000 1.003 207 T CA 0.406 62.477 62.100 -0.048 0.000 1.005 207 T CB 1.461 70.308 68.868 -0.036 0.000 1.097 207 T HN 2.404 nan 8.240 nan 0.000 0.532 208 G N -0.036 108.740 108.800 -0.040 0.000 2.498 208 G HA2 0.066 4.026 3.960 -0.000 0.000 0.219 208 G HA3 0.066 4.026 3.960 -0.000 0.000 0.219 208 G C 1.544 176.422 174.900 -0.036 0.000 1.119 208 G CA 0.694 45.772 45.100 -0.038 0.000 0.766 208 G HN 1.090 nan 8.290 nan 0.000 0.552 209 A N -0.226 122.575 122.820 -0.033 0.000 1.970 209 A HA 0.183 4.502 4.320 -0.000 0.000 0.216 209 A C 1.483 179.047 177.584 -0.034 0.000 1.170 209 A CA 0.350 52.370 52.037 -0.027 0.000 0.645 209 A CB -0.027 18.961 19.000 -0.019 0.000 0.816 209 A HN 0.452 nan 8.150 nan 0.000 0.447 210 Q N 1.007 120.778 119.800 -0.048 0.000 2.295 210 Q HA 0.240 4.580 4.340 -0.000 0.000 0.259 210 Q C -1.250 174.701 176.000 -0.082 0.000 0.976 210 Q CA -0.144 55.624 55.803 -0.059 0.000 0.923 210 Q CB 0.386 29.083 28.738 -0.068 0.000 1.185 210 Q HN 0.554 nan 8.270 nan 0.000 0.410 211 N N 2.003 120.662 118.700 -0.068 0.000 2.426 211 N HA 0.219 4.959 4.740 -0.000 0.000 0.257 211 N C -1.164 174.294 175.510 -0.087 0.000 1.002 211 N CA -0.499 52.506 53.050 -0.075 0.000 0.942 211 N CB 0.939 39.402 38.487 -0.041 0.000 1.112 211 N HN 0.472 nan 8.380 nan 0.000 0.499 212 C N 2.428 121.626 119.300 -0.169 0.000 2.482 212 C HA 0.199 4.659 4.460 -0.000 0.000 0.378 212 C C 1.313 176.369 174.990 0.109 0.000 1.284 212 C CA -0.804 58.082 59.018 -0.219 0.000 1.826 212 C CB -1.047 26.175 27.740 -0.863 0.000 2.473 212 C HN 0.763 nan 8.230 nan 0.000 0.562 213 S N 3.264 119.140 115.700 0.292 0.000 2.576 213 S HA 0.017 4.487 4.470 -0.000 0.000 0.272 213 S C 0.956 175.751 174.600 0.325 0.000 1.352 213 S CA -0.230 58.110 58.200 0.233 0.000 1.021 213 S CB 0.612 63.884 63.200 0.120 0.000 0.887 213 S HN 0.750 nan 8.310 nan 0.000 0.542 214 S N 1.434 117.216 115.700 0.136 0.000 2.603 214 S HA 0.018 4.488 4.470 -0.000 0.000 0.229 214 S C 0.186 174.809 174.600 0.038 0.000 0.972 214 S CA 0.394 58.681 58.200 0.146 0.000 0.935 214 S CB -0.400 62.837 63.200 0.061 0.000 0.769 214 S HN 0.746 nan 8.310 nan 0.000 0.536 215 Q N 0.928 120.669 119.800 -0.099 0.000 2.771 215 Q HA 0.566 4.906 4.340 -0.000 0.000 0.247 215 Q C -0.840 174.976 176.000 -0.306 0.000 0.986 215 Q CA -0.242 55.455 55.803 -0.178 0.000 0.713 215 Q CB 1.019 29.655 28.738 -0.170 0.000 1.241 215 Q HN 0.214 nan 8.270 nan 0.000 0.488 216 A N 1.260 123.711 122.820 -0.616 0.000 2.302 216 A HA 0.835 5.155 4.320 -0.000 0.000 0.285 216 A C -0.071 177.304 177.584 -0.349 0.000 1.105 216 A CA -0.189 51.407 52.037 -0.735 0.000 0.816 216 A CB 0.787 18.831 19.000 -1.592 0.000 1.067 216 A HN 0.671 nan 8.150 nan 0.000 0.489 217 A N 0.483 123.151 122.820 -0.254 0.000 2.293 217 A HA 0.662 4.982 4.320 -0.000 0.000 0.302 217 A C -0.174 177.275 177.584 -0.225 0.000 1.119 217 A CA -0.330 51.629 52.037 -0.130 0.000 0.823 217 A CB 0.744 19.708 19.000 -0.061 0.000 1.097 217 A HN 1.250 nan 8.150 nan 0.000 0.491 218 Q N 0.510 120.195 119.800 -0.192 0.000 2.281 218 Q HA 0.583 4.923 4.340 -0.000 0.000 0.263 218 Q C -1.251 174.690 176.000 -0.098 0.000 0.989 218 Q CA -0.062 55.589 55.803 -0.254 0.000 0.852 218 Q CB 1.593 30.019 28.738 -0.521 0.000 1.337 218 Q HN 1.258 nan 8.270 nan 0.000 0.418 219 A N 4.120 126.895 122.820 -0.074 0.000 2.366 219 A HA 0.288 4.607 4.320 -0.000 0.000 0.322 219 A C 0.427 178.004 177.584 -0.011 0.000 1.397 219 A CA -0.313 51.700 52.037 -0.041 0.000 0.984 219 A CB -0.227 18.751 19.000 -0.036 0.000 1.149 219 A HN 1.059 nan 8.150 nan 0.000 0.540 220 N N 1.670 120.375 118.700 0.009 0.000 2.069 220 N HA -0.235 4.505 4.740 -0.000 0.000 0.191 220 N C 0.914 176.494 175.510 0.115 0.000 1.031 220 N CA 1.629 54.728 53.050 0.082 0.000 0.852 220 N CB -0.203 38.378 38.487 0.157 0.000 1.018 220 N HN 0.765 nan 8.380 nan 0.000 0.423 221 Y N 0.500 120.714 120.300 -0.143 0.000 2.181 221 Y HA -0.108 4.442 4.550 -0.000 0.000 0.284 221 Y C -1.275 174.597 175.900 -0.046 0.000 1.179 221 Y CA 0.988 59.035 58.100 -0.088 0.000 1.179 221 Y CB -0.925 37.472 38.460 -0.105 0.000 0.973 221 Y HN 0.344 nan 8.280 nan 0.000 0.519 222 P HA 0.265 nan 4.420 nan 0.000 0.199 222 P C -0.014 177.287 177.300 0.002 0.000 1.744 222 P CA -0.379 62.740 63.100 0.032 0.000 1.454 222 P CB 1.091 32.812 31.700 0.036 0.000 1.330 223 G N 3.215 112.011 108.800 -0.007 0.000 2.091 223 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.245 223 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.245 223 G C 0.229 175.085 174.900 -0.074 0.000 0.657 223 G CA 0.249 45.326 45.100 -0.038 0.000 1.157 223 G HN 0.466 nan 8.290 nan 0.000 0.492 224 M N 1.121 120.681 119.600 -0.067 0.000 2.152 224 M HA 0.466 4.946 4.480 -0.000 0.000 0.354 224 M C -0.373 175.850 176.300 -0.128 0.000 1.173 224 M CA -0.771 54.479 55.300 -0.084 0.000 1.110 224 M CB 0.785 33.352 32.600 -0.056 0.000 1.366 224 M HN 0.097 nan 8.290 nan 0.000 0.415 225 L N 6.140 127.264 121.223 -0.164 0.000 2.272 225 L HA 0.711 5.051 4.340 -0.000 0.000 0.289 225 L C -1.234 175.548 176.870 -0.146 0.000 1.032 225 L CA -0.773 53.925 54.840 -0.237 0.000 0.810 225 L CB 1.217 43.073 42.059 -0.338 0.000 1.205 225 L HN 0.587 nan 8.230 nan 0.000 0.422 226 V N 4.745 124.571 119.914 -0.146 0.000 2.483 226 V HA 0.540 4.660 4.120 -0.000 0.000 0.297 226 V C -1.696 174.372 176.094 -0.043 0.000 1.027 226 V CA -0.323 61.942 62.300 -0.058 0.000 0.855 226 V CB 1.702 33.493 31.823 -0.054 0.000 0.995 226 V HN 0.812 nan 8.190 nan 0.000 0.424 227 W N 6.676 127.911 121.300 -0.109 0.000 2.463 227 W HA 0.808 5.468 4.660 -0.000 0.000 0.316 227 W C 0.060 176.534 176.519 -0.076 0.000 1.004 227 W CA -0.835 56.448 57.345 -0.105 0.000 1.309 227 W CB 1.538 30.921 29.460 -0.128 0.000 1.288 227 W HN 0.999 nan 8.180 nan 0.000 0.423 228 A N 4.236 127.218 122.820 0.270 0.000 2.371 228 A HA 0.507 4.827 4.320 -0.000 0.000 0.257 228 A C 0.026 177.715 177.584 0.175 0.000 1.089 228 A CA -0.123 52.010 52.037 0.161 0.000 0.794 228 A CB 0.620 19.671 19.000 0.085 0.000 1.029 228 A HN 0.843 nan 8.150 nan 0.000 0.488 229 V N -0.400 119.558 119.914 0.074 0.000 3.463 229 V HA 0.694 4.814 4.120 -0.000 0.000 0.302 229 V C 1.318 177.428 176.094 0.027 0.000 1.097 229 V CA 0.085 62.403 62.300 0.030 0.000 1.003 229 V CB 0.785 32.601 31.823 -0.012 0.000 1.229 229 V HN 1.513 nan 8.190 nan 0.000 0.444 230 A N 0.242 123.066 122.820 0.007 0.000 2.272 230 A HA 0.098 4.417 4.320 -0.000 0.000 0.213 230 A C 1.795 179.382 177.584 0.006 0.000 1.183 230 A CA 2.082 54.119 52.037 -0.001 0.000 0.719 230 A CB -1.150 17.845 19.000 -0.008 0.000 0.771 230 A HN 1.565 nan 8.150 nan 0.000 0.484 231 S N -3.588 112.122 115.700 0.017 0.000 4.567 231 S HA 0.397 4.867 4.470 -0.000 0.000 0.167 231 S C 0.417 175.035 174.600 0.031 0.000 1.007 231 S CA 0.441 58.659 58.200 0.029 0.000 1.212 231 S CB 0.341 63.560 63.200 0.031 0.000 1.741 231 S HN 0.241 nan 8.310 nan 0.000 0.689 232 S N 1.359 117.073 115.700 0.022 0.000 2.599 232 S HA 0.645 5.114 4.470 -0.000 0.000 0.287 232 S C -0.705 173.908 174.600 0.022 0.000 1.105 232 S CA -0.829 57.385 58.200 0.022 0.000 0.899 232 S CB 1.282 64.493 63.200 0.020 0.000 1.100 232 S HN 0.510 nan 8.310 nan 0.000 0.482 233 I N 2.714 123.300 120.570 0.026 0.000 2.769 233 I HA 0.040 4.210 4.170 -0.000 0.000 0.285 233 I C -0.446 175.684 176.117 0.021 0.000 1.173 233 I CA 0.359 61.678 61.300 0.031 0.000 1.389 233 I CB -1.319 36.694 38.000 0.021 0.000 1.404 233 I HN 0.344 nan 8.210 nan 0.000 0.544 234 L N 7.280 128.525 121.223 0.036 0.000 2.289 234 L HA 0.426 4.766 4.340 -0.000 0.000 0.285 234 L C 0.233 177.124 176.870 0.035 0.000 1.049 234 L CA -0.178 54.674 54.840 0.020 0.000 0.804 234 L CB 1.281 43.338 42.059 -0.003 0.000 1.195 234 L HN 0.643 nan 8.230 nan 0.000 0.428 235 Q N 1.387 121.190 119.800 0.005 0.000 2.356 235 Q HA 0.719 5.059 4.340 -0.000 0.000 0.270 235 Q C -0.309 175.673 176.000 -0.030 0.000 1.058 235 Q CA -0.669 55.128 55.803 -0.011 0.000 0.802 235 Q CB 3.022 31.748 28.738 -0.020 0.000 1.303 235 Q HN 0.823 nan 8.270 nan 0.000 0.444 236 G N 1.486 110.254 108.800 -0.053 0.000 2.687 236 G HA2 0.346 4.306 3.960 -0.000 0.000 0.301 236 G HA3 0.346 4.306 3.960 -0.000 0.000 0.301 236 G C -1.322 173.510 174.900 -0.113 0.000 1.416 236 G CA -0.420 44.630 45.100 -0.082 0.000 1.005 236 G HN 0.435 nan 8.290 nan 0.000 0.509 237 D N 2.021 122.357 120.400 -0.106 0.000 2.359 237 D HA 0.255 4.895 4.640 -0.000 0.000 0.230 237 D C 0.606 176.816 176.300 -0.149 0.000 1.118 237 D CA 0.093 54.031 54.000 -0.104 0.000 0.844 237 D CB 1.602 42.364 40.800 -0.064 0.000 1.059 237 D HN 0.492 nan 8.370 nan 0.000 0.493 238 I N 1.158 121.618 120.570 -0.183 0.000 2.321 238 I HA 0.639 4.809 4.170 -0.000 0.000 0.291 238 I C -2.717 173.346 176.117 -0.089 0.000 0.998 238 I CA -1.607 59.540 61.300 -0.254 0.000 1.227 238 I CB 1.803 39.479 38.000 -0.540 0.000 1.368 238 I HN 0.024 nan 8.210 nan 0.000 0.466 239 P HA 0.435 nan 4.420 nan 0.000 0.300 239 P C 0.177 177.577 177.300 0.166 0.000 1.233 239 P CA -0.525 62.611 63.100 0.059 0.000 1.182 239 P CB 2.071 33.789 31.700 0.030 0.000 1.704 240 A N 0.463 123.362 122.820 0.131 0.000 1.884 240 A HA 0.020 4.340 4.320 -0.000 0.000 0.219 240 A C 1.360 179.017 177.584 0.122 0.000 1.197 240 A CA 2.177 54.285 52.037 0.118 0.000 0.637 240 A CB -1.705 17.334 19.000 0.065 0.000 0.827 240 A HN 0.671 nan 8.150 nan 0.000 0.450 241 A N -0.005 122.874 122.820 0.097 0.000 2.527 241 A HA 0.521 4.841 4.320 -0.000 0.000 0.313 241 A C 1.132 178.788 177.584 0.121 0.000 1.410 241 A CA 0.238 52.324 52.037 0.082 0.000 1.060 241 A CB -1.393 17.634 19.000 0.046 0.000 1.137 241 A HN 2.119 nan 8.150 nan 0.000 0.542 242 G N 1.476 110.386 108.800 0.183 0.000 2.995 242 G HA2 0.251 4.211 3.960 -0.000 0.000 0.625 242 G HA3 0.251 4.211 3.960 -0.000 0.000 0.625 242 G C 0.429 175.419 174.900 0.151 0.000 1.472 242 G CA -0.022 45.218 45.100 0.233 0.000 0.998 242 G HN 2.157 nan 8.290 nan 0.000 0.556 243 A N -0.188 122.686 122.820 0.090 0.000 2.279 243 A HA 0.935 5.255 4.320 -0.000 0.000 0.303 243 A C 0.746 178.302 177.584 -0.047 0.000 1.108 243 A CA 0.794 52.761 52.037 -0.117 0.000 0.830 243 A CB 1.248 20.158 19.000 -0.150 0.000 1.106 243 A HN 2.416 nan 8.150 nan 0.000 0.493 244 T N 0.184 114.695 114.554 -0.071 0.000 2.937 244 T HA 0.580 4.930 4.350 -0.000 0.000 0.297 244 T C -0.499 174.174 174.700 -0.045 0.000 0.991 244 T CA -0.551 61.525 62.100 -0.039 0.000 0.990 244 T CB 0.356 69.209 68.868 -0.026 0.000 0.991 244 T HN 0.418 nan 8.240 nan 0.000 0.440 245 M N 3.544 123.124 119.600 -0.032 0.000 2.233 245 M HA 0.440 4.920 4.480 -0.000 0.000 0.350 245 M C 0.334 176.618 176.300 -0.026 0.000 1.176 245 M CA 0.208 55.490 55.300 -0.031 0.000 1.150 245 M CB 0.846 33.430 32.600 -0.026 0.000 1.530 245 M HN 0.534 nan 8.290 nan 0.000 0.459 246 K N 1.450 121.834 120.400 -0.026 0.000 2.208 246 K HA 0.769 5.089 4.320 -0.000 0.000 0.247 246 K C -0.564 176.025 176.600 -0.018 0.000 0.953 246 K CA -1.044 55.230 56.287 -0.022 0.000 0.837 246 K CB 1.512 33.998 32.500 -0.023 0.000 1.131 246 K HN 0.755 nan 8.250 nan 0.000 0.431 247 A N 1.391 124.201 122.820 -0.016 0.000 2.540 247 A HA 0.311 4.631 4.320 -0.000 0.000 0.239 247 A C 0.237 177.813 177.584 -0.013 0.000 1.061 247 A CA -0.005 52.024 52.037 -0.014 0.000 0.758 247 A CB -0.110 18.882 19.000 -0.013 0.000 0.991 247 A HN 0.779 nan 8.150 nan 0.000 0.502 248 A N 2.399 125.211 122.820 -0.013 0.000 2.425 248 A HA 0.529 4.849 4.320 -0.000 0.000 0.242 248 A C 0.379 177.958 177.584 -0.009 0.000 1.077 248 A CA 0.266 52.297 52.037 -0.011 0.000 0.781 248 A CB -0.142 18.850 19.000 -0.013 0.000 1.020 248 A HN 1.545 nan 8.150 nan 0.000 0.494 249 I N -1.220 119.347 120.570 -0.005 0.000 2.647 249 I HA 0.490 4.660 4.170 -0.000 0.000 0.295 249 I C -1.391 174.725 176.117 -0.002 0.000 1.078 249 I CA -0.819 60.477 61.300 -0.006 0.000 1.048 249 I CB 2.363 40.359 38.000 -0.007 0.000 1.239 249 I HN 0.400 nan 8.210 nan 0.000 0.421 250 D N 4.396 124.794 120.400 -0.003 0.000 2.317 250 D HA 0.227 4.867 4.640 -0.000 0.000 0.234 250 D C 1.047 177.346 176.300 -0.002 0.000 1.112 250 D CA -0.015 53.985 54.000 0.001 0.000 0.840 250 D CB 2.439 43.239 40.800 0.000 0.000 1.078 250 D HN 0.943 nan 8.370 nan 0.000 0.486 251 G N 3.381 112.184 108.800 0.005 0.000 2.432 251 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.219 251 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.219 251 G C 0.865 175.761 174.900 -0.008 0.000 1.135 251 G CA 0.314 45.415 45.100 0.002 0.000 0.767 251 G HN 0.389 nan 8.290 nan 0.000 0.550 252 N N 0.941 119.640 118.700 -0.001 0.000 2.421 252 N HA 0.148 4.888 4.740 -0.000 0.000 0.285 252 N C -0.573 174.916 175.510 -0.036 0.000 1.027 252 N CA -0.348 52.690 53.050 -0.021 0.000 0.918 252 N CB 1.579 40.082 38.487 0.026 0.000 1.152 252 N HN 0.156 nan 8.380 nan 0.000 0.485 253 E N 2.338 122.492 120.200 -0.077 0.000 1.795 253 E HA -0.030 4.320 4.350 -0.000 0.000 0.261 253 E C 0.669 177.236 176.600 -0.055 0.000 1.238 253 E CA 0.210 56.569 56.400 -0.070 0.000 1.001 253 E CB -0.080 29.565 29.700 -0.091 0.000 1.065 253 E HN 0.618 nan 8.360 nan 0.000 0.418 254 S N 3.221 118.907 115.700 -0.024 0.000 2.909 254 S HA -0.351 4.119 4.470 -0.000 0.000 0.378 254 S C 1.578 176.180 174.600 0.004 0.000 1.526 254 S CA 2.527 60.723 58.200 -0.005 0.000 1.041 254 S CB -1.080 62.116 63.200 -0.006 0.000 1.174 254 S HN 0.760 nan 8.310 nan 0.000 0.456 255 G N 0.329 109.122 108.800 -0.011 0.000 2.422 255 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.218 255 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.218 255 G C 1.346 176.258 174.900 0.020 0.000 1.140 255 G CA 0.882 45.983 45.100 0.001 0.000 0.775 255 G HN 0.675 nan 8.290 nan 0.000 0.545 256 R N 0.295 120.774 120.500 -0.034 0.000 2.081 256 R HA 0.004 4.343 4.340 -0.000 0.000 0.235 256 R C 2.573 179.008 176.300 0.224 0.000 1.131 256 R CA 1.357 57.429 56.100 -0.047 0.000 0.960 256 R CB -0.228 29.853 30.300 -0.365 0.000 0.856 256 R HN 0.253 nan 8.270 nan 0.000 0.436 257 K N 0.172 120.648 120.400 0.127 0.000 2.063 257 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 257 K C 2.060 178.731 176.600 0.119 0.000 1.048 257 K CA 1.627 57.992 56.287 0.131 0.000 0.928 257 K CB -0.111 32.432 32.500 0.072 0.000 0.713 257 K HN 0.188 nan 8.250 nan 0.000 0.442 258 A N 0.823 123.700 122.820 0.095 0.000 2.016 258 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 258 A C 1.540 179.177 177.584 0.089 0.000 1.162 258 A CA 1.304 53.385 52.037 0.074 0.000 0.662 258 A CB -0.104 18.926 19.000 0.051 0.000 0.812 258 A HN 0.222 nan 8.150 nan 0.000 0.450 259 D N -0.679 119.807 120.400 0.143 0.000 2.352 259 D HA -0.012 4.628 4.640 -0.000 0.000 0.232 259 D C 0.243 176.628 176.300 0.141 0.000 1.055 259 D CA 0.526 54.630 54.000 0.172 0.000 0.891 259 D CB -0.663 40.289 40.800 0.253 0.000 0.897 259 D HN 0.572 nan 8.370 nan 0.000 0.529 260 N N -2.321 116.447 118.700 0.114 0.000 3.002 260 N HA -0.201 4.539 4.740 -0.000 0.000 0.229 260 N C -0.742 174.732 175.510 -0.059 0.000 0.927 260 N CA -0.032 53.019 53.050 0.003 0.000 0.980 260 N CB -1.377 37.062 38.487 -0.080 0.000 1.077 260 N HN 0.063 nan 8.380 nan 0.000 0.572 261 F N 2.239 122.212 119.950 0.038 0.000 2.459 261 F HA 0.360 4.887 4.527 -0.000 0.000 0.346 261 F C 1.361 177.206 175.800 0.074 0.000 1.128 261 F CA 0.320 58.354 58.000 0.058 0.000 1.268 261 F CB 0.583 39.606 39.000 0.039 0.000 1.161 261 F HN 0.003 nan 8.300 nan 0.000 0.583 262 R N -0.060 120.584 120.500 0.241 0.000 2.687 262 R HA 0.432 4.772 4.340 -0.000 0.000 0.265 262 R C -1.410 174.963 176.300 0.121 0.000 1.048 262 R CA -0.974 55.219 56.100 0.156 0.000 0.884 262 R CB 0.614 30.967 30.300 0.089 0.000 1.258 262 R HN 0.492 nan 8.270 nan 0.000 0.469 263 S N 0.568 116.286 115.700 0.030 0.000 2.576 263 S HA 0.348 4.818 4.470 -0.000 0.000 0.272 263 S C 0.837 175.297 174.600 -0.234 0.000 1.352 263 S CA 0.029 58.217 58.200 -0.019 0.000 1.021 263 S CB 0.937 64.132 63.200 -0.008 0.000 0.887 263 S HN 0.731 nan 8.310 nan 0.000 0.542 264 A N 1.517 124.245 122.820 -0.153 0.000 2.790 264 A HA 0.684 5.004 4.320 -0.000 0.000 0.225 264 A C 0.711 178.216 177.584 -0.131 0.000 1.904 264 A CA 0.028 51.958 52.037 -0.179 0.000 0.878 264 A CB -0.714 18.341 19.000 0.093 0.000 1.774 264 A HN 0.992 nan 8.150 nan 0.000 0.714 265 G N -2.992 105.829 108.800 0.034 0.000 2.513 265 G HA2 0.609 4.569 3.960 -0.000 0.000 0.317 265 G HA3 0.609 4.569 3.960 -0.000 0.000 0.317 265 G C -0.610 174.421 174.900 0.217 0.000 1.277 265 G CA -0.189 44.977 45.100 0.111 0.000 0.955 265 G HN 0.780 nan 8.290 nan 0.000 0.484 266 F N -1.139 118.825 119.950 0.024 0.000 2.183 266 F HA -0.187 4.340 4.527 -0.000 0.000 0.318 266 F C 0.853 176.666 175.800 0.022 0.000 0.601 266 F CA 0.551 58.566 58.000 0.025 0.000 0.912 266 F CB -0.186 38.826 39.000 0.020 0.000 4.135 266 F HN 0.543 nan 8.300 nan 0.000 0.137 267 Q N 1.377 121.273 119.800 0.159 0.000 2.815 267 Q HA 0.232 4.572 4.340 -0.000 0.000 0.235 267 Q C 0.876 176.908 176.000 0.052 0.000 1.354 267 Q CA -0.084 55.753 55.803 0.057 0.000 0.953 267 Q CB -0.026 28.784 28.738 0.120 0.000 1.613 267 Q HN 0.534 nan 8.270 nan 0.000 0.572 268 M N 0.825 120.433 119.600 0.014 0.000 2.200 268 M HA -0.042 4.438 4.480 -0.000 0.000 0.265 268 M C 0.347 176.654 176.300 0.011 0.000 1.066 268 M CA 0.761 56.072 55.300 0.018 0.000 1.127 268 M CB 0.456 33.057 32.600 0.001 0.000 1.379 268 M HN 0.231 nan 8.290 nan 0.000 0.420 269 V N -0.119 119.789 119.914 -0.009 0.000 2.713 269 V HA 0.812 4.932 4.120 -0.000 0.000 0.307 269 V C -0.246 175.847 176.094 -0.003 0.000 1.052 269 V CA -1.015 61.276 62.300 -0.014 0.000 0.967 269 V CB 1.263 33.060 31.823 -0.043 0.000 1.019 269 V HN 0.227 nan 8.190 nan 0.000 0.459 270 A N 2.645 125.464 122.820 -0.001 0.000 2.572 270 A HA 0.868 5.188 4.320 -0.000 0.000 0.295 270 A C -1.057 176.525 177.584 -0.004 0.000 1.072 270 A CA -0.705 51.339 52.037 0.011 0.000 0.691 270 A CB 2.264 21.280 19.000 0.027 0.000 1.291 270 A HN 0.584 nan 8.150 nan 0.000 0.404 271 K N 1.718 122.116 120.400 -0.004 0.000 2.565 271 K HA 0.425 4.745 4.320 -0.000 0.000 0.249 271 K C -2.080 174.514 176.600 -0.011 0.000 0.958 271 K CA -0.409 55.869 56.287 -0.015 0.000 0.806 271 K CB 1.485 33.968 32.500 -0.028 0.000 1.194 271 K HN 0.791 nan 8.250 nan 0.000 0.434 272 L N 4.681 125.896 121.223 -0.013 0.000 2.276 272 L HA 0.323 4.663 4.340 -0.000 0.000 0.286 272 L C 1.465 178.326 176.870 -0.014 0.000 1.061 272 L CA 0.123 54.955 54.840 -0.013 0.000 0.807 272 L CB 0.809 42.859 42.059 -0.015 0.000 1.177 272 L HN 0.737 nan 8.230 nan 0.000 0.429 273 K N 3.153 123.543 120.400 -0.016 0.000 2.062 273 K HA -0.115 4.205 4.320 -0.000 0.000 0.205 273 K C 1.092 177.692 176.600 -0.000 0.000 1.051 273 K CA 1.645 57.926 56.287 -0.010 0.000 0.941 273 K CB 0.168 32.661 32.500 -0.011 0.000 0.719 273 K HN 0.790 nan 8.250 nan 0.000 0.440 274 N N 0.762 119.462 118.700 0.000 0.000 2.149 274 N HA -0.127 4.613 4.740 -0.000 0.000 0.188 274 N C 1.210 176.722 175.510 0.003 0.000 1.019 274 N CA 1.460 54.514 53.050 0.007 0.000 0.857 274 N CB -0.546 37.945 38.487 0.006 0.000 0.997 274 N HN 0.303 nan 8.380 nan 0.000 0.426 275 T N -1.299 113.253 114.554 -0.003 0.000 2.893 275 T HA 0.246 4.596 4.350 -0.000 0.000 0.281 275 T C -0.885 173.810 174.700 -0.008 0.000 1.027 275 T CA -0.628 61.469 62.100 -0.006 0.000 0.953 275 T CB 0.920 69.783 68.868 -0.009 0.000 1.434 275 T HN -0.113 nan 8.240 nan 0.000 0.597 276 D N -0.155 120.239 120.400 -0.010 0.000 2.938 276 D HA 0.374 5.014 4.640 -0.000 0.000 0.369 276 D C -0.134 176.157 176.300 -0.015 0.000 1.301 276 D CA -0.315 53.677 54.000 -0.013 0.000 0.805 276 D CB -0.156 40.637 40.800 -0.012 0.000 1.161 276 D HN 0.695 nan 8.370 nan 0.000 0.474 277 G N 0.825 109.615 108.800 -0.016 0.000 2.356 277 G HA2 0.512 4.472 3.960 -0.000 0.000 0.322 277 G HA3 0.512 4.472 3.960 -0.000 0.000 0.322 277 G C -0.237 174.652 174.900 -0.019 0.000 1.125 277 G CA -0.690 44.399 45.100 -0.018 0.000 0.885 277 G HN 0.361 nan 8.290 nan 0.000 0.467 278 I N 1.638 122.197 120.570 -0.019 0.000 2.336 278 I HA 0.666 4.836 4.170 -0.000 0.000 0.292 278 I C -0.665 175.441 176.117 -0.018 0.000 0.991 278 I CA -1.003 60.287 61.300 -0.018 0.000 1.227 278 I CB 1.331 39.321 38.000 -0.017 0.000 1.366 278 I HN 0.263 nan 8.210 nan 0.000 0.466 279 M N 8.318 127.908 119.600 -0.016 0.000 2.209 279 M HA 0.478 4.958 4.480 -0.000 0.000 0.355 279 M C -0.837 175.458 176.300 -0.008 0.000 1.171 279 M CA -0.309 54.981 55.300 -0.017 0.000 1.069 279 M CB 1.578 34.164 32.600 -0.023 0.000 1.622 279 M HN 0.628 nan 8.290 nan 0.000 0.459 280 I N 3.713 124.281 120.570 -0.004 0.000 2.548 280 I HA 0.428 4.598 4.170 -0.000 0.000 0.287 280 I C -1.712 174.419 176.117 0.024 0.000 1.103 280 I CA -0.444 60.863 61.300 0.011 0.000 1.049 280 I CB 1.147 39.155 38.000 0.014 0.000 1.232 280 I HN 0.614 nan 8.210 nan 0.000 0.429 281 L N 7.567 128.811 121.223 0.034 0.000 2.410 281 L HA 0.500 4.840 4.340 -0.000 0.000 0.273 281 L C 0.100 177.024 176.870 0.090 0.000 1.144 281 L CA 0.226 55.100 54.840 0.057 0.000 0.863 281 L CB 0.744 42.842 42.059 0.065 0.000 1.140 281 L HN 0.836 nan 8.230 nan 0.000 0.463 282 T N 1.117 115.751 114.554 0.133 0.000 2.816 282 T HA 0.790 5.140 4.350 -0.000 0.000 0.299 282 T C -0.699 174.153 174.700 0.253 0.000 1.230 282 T CA -0.783 61.443 62.100 0.209 0.000 1.007 282 T CB 2.166 71.175 68.868 0.235 0.000 1.289 282 T HN 0.446 nan 8.240 nan 0.000 0.508 283 V N -0.698 119.385 119.914 0.283 0.000 3.249 283 V HA 0.359 4.479 4.120 -0.000 0.000 0.268 283 V C -1.661 174.263 176.094 -0.283 0.000 1.840 283 V CA -0.949 61.349 62.300 -0.003 0.000 1.002 283 V CB 2.003 33.767 31.823 -0.098 0.000 1.310 283 V HN 1.127 nan 8.190 nan 0.000 0.473 284 E N 3.396 123.201 120.200 -0.658 0.000 1.881 284 E HA 0.273 4.623 4.350 -0.000 0.000 0.264 284 E C -0.324 176.026 176.600 -0.416 0.000 1.243 284 E CA -0.042 55.988 56.400 -0.616 0.000 0.965 284 E CB 0.057 29.365 29.700 -0.654 0.000 1.055 284 E HN 0.574 nan 8.360 nan 0.000 0.412 285 H N 0.457 119.430 119.070 -0.161 0.000 3.447 285 H HA 0.383 4.939 4.556 -0.000 0.000 0.179 285 H C 0.730 176.026 175.328 -0.053 0.000 1.588 285 H CA -0.464 55.539 56.048 -0.076 0.000 1.691 285 H CB 1.649 31.390 29.762 -0.035 0.000 1.109 285 H HN 0.438 nan 8.280 nan 0.000 0.929 286 S N -1.684 114.107 115.700 0.151 0.000 7.068 286 S HA 0.054 4.524 4.470 -0.000 0.000 0.060 286 S C 0.095 174.729 174.600 0.058 0.000 1.412 286 S CA -0.198 58.044 58.200 0.070 0.000 1.149 286 S CB -0.025 63.198 63.200 0.039 0.000 1.418 286 S HN 0.579 nan 8.310 nan 0.000 0.543 287 R N 0.793 121.329 120.500 0.060 0.000 2.527 287 R HA 0.366 4.706 4.340 -0.000 0.000 0.402 287 R C -0.329 176.006 176.300 0.057 0.000 0.933 287 R CA 0.234 56.360 56.100 0.044 0.000 1.171 287 R CB 0.817 31.137 30.300 0.034 0.000 1.612 287 R HN 0.220 nan 8.270 nan 0.000 0.546 288 S N 1.663 117.422 115.700 0.099 0.000 2.815 288 S HA -0.011 4.459 4.470 -0.000 0.000 0.254 288 S C 1.821 176.489 174.600 0.112 0.000 1.197 288 S CA -0.172 58.116 58.200 0.147 0.000 1.216 288 S CB -0.756 62.561 63.200 0.196 0.000 0.871 288 S HN 0.481 nan 8.310 nan 0.000 0.473 289 C N -0.222 119.081 119.300 0.006 0.000 2.403 289 C HA -0.078 4.382 4.460 -0.000 0.000 0.277 289 C C 1.816 176.771 174.990 -0.059 0.000 1.248 289 C CA 0.346 59.313 59.018 -0.084 0.000 1.762 289 C CB -1.389 26.326 27.740 -0.042 0.000 2.014 289 C HN 0.447 nan 8.230 nan 0.000 0.486 290 L N 1.135 122.383 121.223 0.043 0.000 2.591 290 L HA 0.418 4.758 4.340 -0.000 0.000 0.228 290 L C 1.625 178.579 176.870 0.140 0.000 1.133 290 L CA 0.290 55.196 54.840 0.110 0.000 0.880 290 L CB -1.641 40.510 42.059 0.154 0.000 1.033 290 L HN 0.521 nan 8.230 nan 0.000 0.450 291 A N -0.352 122.563 122.820 0.157 0.000 2.287 291 A HA 0.714 5.034 4.320 -0.000 0.000 0.273 291 A C 0.503 178.235 177.584 0.246 0.000 1.091 291 A CA 0.006 52.163 52.037 0.201 0.000 0.817 291 A CB 0.252 19.376 19.000 0.207 0.000 1.069 291 A HN 0.239 nan 8.150 nan 0.000 0.492 292 A N -0.271 122.652 122.820 0.172 0.000 2.407 292 A HA 0.584 4.904 4.320 -0.000 0.000 0.248 292 A C 0.466 178.142 177.584 0.153 0.000 1.082 292 A CA 0.337 52.462 52.037 0.147 0.000 0.785 292 A CB -0.077 18.980 19.000 0.095 0.000 1.020 292 A HN 2.116 nan 8.150 nan 0.000 0.489 293 A N 1.002 123.912 122.820 0.150 0.000 2.337 293 A HA 0.628 4.948 4.320 -0.000 0.000 0.329 293 A C 0.221 177.853 177.584 0.081 0.000 1.146 293 A CA -0.531 51.588 52.037 0.136 0.000 0.800 293 A CB 0.707 19.830 19.000 0.204 0.000 1.220 293 A HN 0.845 nan 8.150 nan 0.000 0.472 294 E N 0.849 121.079 120.200 0.049 0.000 2.472 294 E HA 0.065 4.415 4.350 -0.000 0.000 0.196 294 E C -0.157 176.465 176.600 0.036 0.000 1.033 294 E CA 0.189 56.612 56.400 0.038 0.000 0.886 294 E CB 0.254 29.962 29.700 0.014 0.000 0.944 294 E HN 0.641 nan 8.360 nan 0.000 0.492 295 N N 0.272 119.006 118.700 0.057 0.000 2.405 295 N HA 0.268 5.008 4.740 -0.000 0.000 0.285 295 N C -1.106 174.424 175.510 0.034 0.000 1.262 295 N CA -0.368 52.711 53.050 0.049 0.000 0.773 295 N CB 2.258 40.812 38.487 0.112 0.000 1.490 295 N HN -0.161 nan 8.380 nan 0.000 0.486 296 T N -0.355 114.196 114.554 -0.005 0.000 3.011 296 T HA 0.388 4.738 4.350 -0.000 0.000 0.303 296 T C -1.174 173.511 174.700 -0.025 0.000 0.997 296 T CA -0.572 61.516 62.100 -0.021 0.000 1.007 296 T CB 0.266 69.089 68.868 -0.075 0.000 1.017 296 T HN 0.510 nan 8.240 nan 0.000 0.443 297 S N 3.659 119.352 115.700 -0.012 0.000 2.451 297 S HA 0.754 5.224 4.470 -0.000 0.000 0.301 297 S C -0.205 174.380 174.600 -0.026 0.000 1.116 297 S CA -0.759 57.426 58.200 -0.024 0.000 1.093 297 S CB 1.421 64.604 63.200 -0.028 0.000 1.017 297 S HN 0.635 nan 8.310 nan 0.000 0.482 298 S N 1.912 117.593 115.700 -0.032 0.000 2.489 298 S HA 0.733 5.203 4.470 -0.000 0.000 0.291 298 S C -0.009 174.576 174.600 -0.026 0.000 1.151 298 S CA -0.764 57.419 58.200 -0.029 0.000 1.082 298 S CB 1.099 64.280 63.200 -0.032 0.000 1.019 298 S HN 1.063 nan 8.310 nan 0.000 0.492 299 V N -0.127 119.774 119.914 -0.022 0.000 2.962 299 V HA 0.663 4.783 4.120 -0.000 0.000 0.313 299 V C -0.215 175.868 176.094 -0.019 0.000 1.099 299 V CA -0.980 61.308 62.300 -0.020 0.000 0.971 299 V CB 1.490 33.303 31.823 -0.017 0.000 1.028 299 V HN 0.707 nan 8.190 nan 0.000 0.430 300 T N 2.706 117.249 114.554 -0.018 0.000 2.761 300 T HA 0.481 4.831 4.350 -0.000 0.000 0.296 300 T C 1.315 176.006 174.700 -0.015 0.000 0.934 300 T CA 0.464 62.554 62.100 -0.016 0.000 1.091 300 T CB 1.395 70.254 68.868 -0.015 0.000 0.896 300 T HN 1.202 nan 8.240 nan 0.000 0.515 301 A N 3.177 125.988 122.820 -0.015 0.000 2.070 301 A HA -0.036 4.284 4.320 -0.000 0.000 0.220 301 A C 2.459 180.034 177.584 -0.015 0.000 1.159 301 A CA 1.445 53.473 52.037 -0.016 0.000 0.656 301 A CB -0.420 18.570 19.000 -0.018 0.000 0.800 301 A HN 0.674 nan 8.150 nan 0.000 0.453 302 S N -1.292 114.400 115.700 -0.014 0.000 2.371 302 S HA 0.093 4.563 4.470 -0.000 0.000 0.219 302 S C 0.589 175.181 174.600 -0.012 0.000 1.040 302 S CA 0.701 58.894 58.200 -0.013 0.000 0.958 302 S CB 0.002 63.195 63.200 -0.012 0.000 0.860 302 S HN 0.173 nan 8.310 nan 0.000 0.487 303 V N 2.265 122.171 119.914 -0.012 0.000 2.277 303 V HA 0.391 4.511 4.120 -0.000 0.000 0.269 303 V C 1.123 177.209 176.094 -0.014 0.000 1.036 303 V CA -0.376 61.916 62.300 -0.012 0.000 0.821 303 V CB 0.439 32.255 31.823 -0.012 0.000 1.052 303 V HN 0.458 nan 8.190 nan 0.000 0.462 304 G N 4.527 113.319 108.800 -0.014 0.000 3.122 304 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.201 304 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.201 304 G C 0.601 175.491 174.900 -0.017 0.000 1.214 304 G CA -0.051 45.040 45.100 -0.014 0.000 1.027 304 G HN 0.831 nan 8.290 nan 0.000 0.499 305 Q N -1.000 118.790 119.800 -0.017 0.000 2.293 305 Q HA 0.407 4.746 4.340 -0.000 0.000 0.251 305 Q C -0.449 175.537 176.000 -0.023 0.000 0.930 305 Q CA -0.571 55.220 55.803 -0.020 0.000 0.893 305 Q CB 1.061 29.788 28.738 -0.019 0.000 1.215 305 Q HN -0.051 nan 8.270 nan 0.000 0.425 306 T N 1.990 116.527 114.554 -0.028 0.000 2.737 306 T HA 0.141 4.491 4.350 -0.000 0.000 0.296 306 T C 0.428 175.111 174.700 -0.029 0.000 0.922 306 T CA -0.222 61.860 62.100 -0.031 0.000 1.079 306 T CB 0.430 69.273 68.868 -0.041 0.000 0.892 306 T HN 0.726 nan 8.240 nan 0.000 0.514 307 S N 2.964 118.648 115.700 -0.027 0.000 2.486 307 S HA 0.335 4.805 4.470 -0.000 0.000 0.220 307 S C 0.927 175.511 174.600 -0.026 0.000 1.011 307 S CA -0.191 57.994 58.200 -0.024 0.000 0.921 307 S CB 0.478 63.665 63.200 -0.022 0.000 0.785 307 S HN 0.860 nan 8.310 nan 0.000 0.517 308 G N 1.147 109.929 108.800 -0.031 0.000 2.690 308 G HA2 0.557 4.517 3.960 -0.000 0.000 0.291 308 G HA3 0.557 4.517 3.960 -0.000 0.000 0.291 308 G C -2.854 172.022 174.900 -0.039 0.000 1.403 308 G CA -1.226 43.854 45.100 -0.033 0.000 0.864 308 G HN -0.092 nan 8.290 nan 0.000 0.480 309 P HA 0.225 nan 4.420 nan 0.000 0.196 309 P C 0.434 177.711 177.300 -0.038 0.000 1.166 309 P CA 0.128 63.205 63.100 -0.038 0.000 0.854 309 P CB 0.092 31.775 31.700 -0.029 0.000 0.701 310 I N -1.731 118.815 120.570 -0.041 0.000 7.863 310 I HA -0.170 4.000 4.170 -0.000 0.000 0.126 310 I C -0.548 175.539 176.117 -0.050 0.000 1.842 310 I CA -0.069 61.195 61.300 -0.060 0.000 2.048 310 I CB -2.302 35.633 38.000 -0.108 0.000 3.719 310 I HN -0.018 nan 8.210 nan 0.000 0.172 311 S N 4.951 120.633 115.700 -0.031 0.000 2.409 311 S HA 0.273 4.743 4.470 -0.000 0.000 0.308 311 S C 1.361 175.946 174.600 -0.025 0.000 1.080 311 S CA -0.682 57.509 58.200 -0.016 0.000 1.081 311 S CB 0.524 63.723 63.200 -0.002 0.000 1.009 311 S HN 0.529 nan 8.310 nan 0.000 0.502 312 N N 2.903 121.575 118.700 -0.046 0.000 2.381 312 N HA -0.033 4.707 4.740 -0.000 0.000 0.182 312 N C 1.630 177.155 175.510 0.024 0.000 1.025 312 N CA 0.959 53.995 53.050 -0.024 0.000 0.888 312 N CB -0.139 38.317 38.487 -0.052 0.000 0.965 312 N HN 0.903 nan 8.380 nan 0.000 0.438 313 G N 0.115 108.863 108.800 -0.085 0.000 2.184 313 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.264 313 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.264 313 G C -0.045 174.551 174.900 -0.506 0.000 0.975 313 G CA 0.668 45.599 45.100 -0.282 0.000 0.642 313 G HN 0.536 nan 8.290 nan 0.000 0.536 314 H N -0.786 118.335 119.070 0.086 0.000 3.008 314 H HA 0.387 4.943 4.556 -0.000 0.000 0.354 314 H C -1.466 173.894 175.328 0.054 0.000 1.252 314 H CA -0.947 55.141 56.048 0.066 0.000 1.117 314 H CB 0.903 30.711 29.762 0.077 0.000 1.857 314 H HN 0.087 nan 8.280 nan 0.000 0.547 315 D N 1.198 121.708 120.400 0.184 0.000 2.416 315 D HA 0.189 4.828 4.640 -0.000 0.000 0.240 315 D C -0.373 175.993 176.300 0.110 0.000 1.250 315 D CA 0.370 54.436 54.000 0.110 0.000 0.967 315 D CB 0.338 41.181 40.800 0.072 0.000 1.059 315 D HN 0.264 nan 8.370 nan 0.000 0.512 316 S N 1.507 117.275 115.700 0.114 0.000 2.508 316 S HA 0.211 4.681 4.470 -0.000 0.000 0.284 316 S C 0.613 175.272 174.600 0.098 0.000 1.192 316 S CA -0.844 57.418 58.200 0.103 0.000 1.070 316 S CB 1.670 64.935 63.200 0.109 0.000 1.004 316 S HN 0.372 nan 8.310 nan 0.000 0.493 317 D N 0.825 121.279 120.400 0.090 0.000 2.422 317 D HA 0.280 4.920 4.640 -0.000 0.000 0.218 317 D C 0.352 176.734 176.300 0.137 0.000 1.047 317 D CA 0.392 54.460 54.000 0.113 0.000 0.885 317 D CB 0.557 41.409 40.800 0.087 0.000 1.035 317 D HN 0.551 nan 8.370 nan 0.000 0.502 318 A N 1.064 123.951 122.820 0.112 0.000 2.549 318 A HA 0.674 4.994 4.320 -0.000 0.000 0.297 318 A C -0.904 176.740 177.584 0.101 0.000 1.061 318 A CA -0.741 51.369 52.037 0.121 0.000 0.690 318 A CB 1.514 20.601 19.000 0.145 0.000 1.287 318 A HN 0.150 nan 8.150 nan 0.000 0.402 319 I N -0.442 120.185 120.570 0.094 0.000 3.174 319 I HA 0.968 5.138 4.170 -0.000 0.000 0.313 319 I C -0.570 175.611 176.117 0.107 0.000 1.155 319 I CA -1.237 60.121 61.300 0.097 0.000 0.977 319 I CB 2.253 40.286 38.000 0.055 0.000 1.248 319 I HN 1.068 nan 8.210 nan 0.000 0.453 320 I N -0.168 120.485 120.570 0.138 0.000 3.169 320 I HA 0.921 5.091 4.170 -0.000 0.000 0.315 320 I C -1.847 174.359 176.117 0.149 0.000 1.433 320 I CA -0.737 60.657 61.300 0.156 0.000 0.915 320 I CB 1.813 39.892 38.000 0.132 0.000 1.292 320 I HN 0.989 nan 8.210 nan 0.000 0.532 321 A N 1.428 124.329 122.820 0.136 0.000 2.556 321 A HA 0.934 5.254 4.320 -0.000 0.000 0.294 321 A C -0.715 176.920 177.584 0.085 0.000 1.091 321 A CA -0.392 51.658 52.037 0.023 0.000 0.704 321 A CB 1.434 20.425 19.000 -0.016 0.000 1.300 321 A HN 1.674 nan 8.150 nan 0.000 0.406 322 A N 0.603 123.411 122.820 -0.021 0.000 2.409 322 A HA 0.462 4.782 4.320 -0.000 0.000 0.267 322 A C 0.322 177.923 177.584 0.029 0.000 1.127 322 A CA -0.201 51.872 52.037 0.061 0.000 0.795 322 A CB 0.071 19.065 19.000 -0.011 0.000 1.061 322 A HN 0.690 nan 8.150 nan 0.000 0.502 323 Q N 1.477 121.304 119.800 0.045 0.000 2.362 323 Q HA 0.035 4.375 4.340 -0.000 0.000 0.215 323 Q C 0.115 176.114 176.000 -0.001 0.000 0.944 323 Q CA 0.431 56.238 55.803 0.008 0.000 0.964 323 Q CB -0.344 28.386 28.738 -0.014 0.000 0.998 323 Q HN 0.915 nan 8.270 nan 0.000 0.488 324 D N -3.917 116.486 120.400 0.006 0.000 2.494 324 D HA 0.234 4.874 4.640 -0.000 0.000 0.259 324 D C 1.207 177.508 176.300 0.001 0.000 1.109 324 D CA -0.266 53.738 54.000 0.007 0.000 1.040 324 D CB 0.154 40.964 40.800 0.017 0.000 1.175 324 D HN 0.015 nan 8.370 nan 0.000 0.584 325 G N -0.104 108.699 108.800 0.006 0.000 2.556 325 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.220 325 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.220 325 G C 0.587 175.486 174.900 -0.002 0.000 1.156 325 G CA 1.385 46.488 45.100 0.004 0.000 0.766 325 G HN 0.808 nan 8.290 nan 0.000 0.583 326 A N 0.151 122.969 122.820 -0.004 0.000 2.483 326 A HA 0.675 4.995 4.320 -0.000 0.000 0.308 326 A C 0.013 177.585 177.584 -0.021 0.000 1.291 326 A CA -0.337 51.693 52.037 -0.011 0.000 0.774 326 A CB 1.053 20.049 19.000 -0.006 0.000 1.134 326 A HN 0.272 nan 8.150 nan 0.000 0.471 327 S N 1.723 117.403 115.700 -0.032 0.000 2.584 327 S HA 0.418 4.887 4.470 -0.000 0.000 0.273 327 S C -0.516 174.028 174.600 -0.093 0.000 1.311 327 S CA -0.644 57.520 58.200 -0.059 0.000 1.034 327 S CB 0.880 64.048 63.200 -0.053 0.000 0.939 327 S HN 0.655 nan 8.310 nan 0.000 0.513 328 D N 1.952 122.248 120.400 -0.174 0.000 2.177 328 D HA 0.187 4.827 4.640 -0.000 0.000 0.247 328 D C -0.339 175.720 176.300 -0.402 0.000 1.063 328 D CA -0.253 53.577 54.000 -0.283 0.000 0.867 328 D CB 0.812 41.331 40.800 -0.469 0.000 1.168 328 D HN 0.490 nan 8.370 nan 0.000 0.445 329 N N 2.249 120.796 118.700 -0.255 0.000 2.422 329 N HA 0.105 4.845 4.740 -0.000 0.000 0.266 329 N C -1.168 174.263 175.510 -0.130 0.000 1.007 329 N CA -0.362 52.579 53.050 -0.182 0.000 0.941 329 N CB 0.681 39.105 38.487 -0.104 0.000 1.115 329 N HN 0.198 nan 8.380 nan 0.000 0.492 330 Y N 1.380 121.734 120.300 0.090 0.000 2.320 330 Y HA 0.474 5.023 4.550 -0.000 0.000 0.334 330 Y C 0.363 176.323 175.900 0.100 0.000 1.055 330 Y CA -0.860 57.302 58.100 0.103 0.000 1.143 330 Y CB 1.584 40.077 38.460 0.055 0.000 1.193 330 Y HN 0.458 nan 8.280 nan 0.000 0.477 331 A N 3.503 126.510 122.820 0.311 0.000 2.340 331 A HA 0.491 4.810 4.320 -0.000 0.000 0.297 331 A C -0.967 176.713 177.584 0.161 0.000 1.195 331 A CA -0.771 51.396 52.037 0.216 0.000 0.769 331 A CB 0.421 19.576 19.000 0.259 0.000 1.163 331 A HN 0.671 nan 8.150 nan 0.000 0.472 332 N N 1.474 120.234 118.700 0.100 0.000 2.437 332 N HA 0.362 5.102 4.740 -0.000 0.000 0.259 332 N C -0.527 174.996 175.510 0.023 0.000 0.983 332 N CA 0.119 53.190 53.050 0.035 0.000 0.937 332 N CB 1.498 39.990 38.487 0.009 0.000 1.122 332 N HN 0.473 nan 8.380 nan 0.000 0.499 333 S N 2.770 118.464 115.700 -0.009 0.000 2.438 333 S HA 0.546 5.016 4.470 -0.000 0.000 0.293 333 S C 1.010 175.583 174.600 -0.045 0.000 1.141 333 S CA -0.383 57.810 58.200 -0.010 0.000 1.080 333 S CB 0.784 63.972 63.200 -0.021 0.000 0.978 333 S HN 0.597 nan 8.310 nan 0.000 0.479 334 A N 4.802 127.601 122.820 -0.035 0.000 1.970 334 A HA 0.234 4.554 4.320 -0.000 0.000 0.216 334 A C 2.028 179.608 177.584 -0.007 0.000 1.170 334 A CA 1.213 53.212 52.037 -0.062 0.000 0.645 334 A CB -1.201 17.747 19.000 -0.086 0.000 0.816 334 A HN 1.003 nan 8.150 nan 0.000 0.447 335 G N -0.327 108.484 108.800 0.019 0.000 2.408 335 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.217 335 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.217 335 G C 1.560 176.459 174.900 -0.001 0.000 1.150 335 G CA 1.807 46.925 45.100 0.031 0.000 0.776 335 G HN 0.691 nan 8.290 nan 0.000 0.542 336 T N -1.613 112.923 114.554 -0.030 0.000 3.086 336 T HA 0.259 4.609 4.350 -0.000 0.000 0.250 336 T C 0.676 175.321 174.700 -0.092 0.000 1.074 336 T CA 0.719 62.786 62.100 -0.055 0.000 0.988 336 T CB 0.018 68.853 68.868 -0.054 0.000 0.988 336 T HN 0.355 nan 8.240 nan 0.000 0.530 337 E N -0.372 119.764 120.200 -0.107 0.000 2.360 337 E HA -0.125 4.225 4.350 -0.000 0.000 0.238 337 E C -0.338 176.130 176.600 -0.220 0.000 1.186 337 E CA 0.694 56.991 56.400 -0.172 0.000 0.719 337 E CB -2.535 27.054 29.700 -0.184 0.000 1.236 337 E HN 0.617 nan 8.360 nan 0.000 0.386 338 V N -0.069 119.733 119.914 -0.187 0.000 2.760 338 V HA 0.655 4.775 4.120 -0.000 0.000 0.309 338 V C -1.318 174.681 176.094 -0.159 0.000 1.077 338 V CA -1.262 60.922 62.300 -0.195 0.000 0.910 338 V CB 1.906 33.617 31.823 -0.186 0.000 1.008 338 V HN 0.247 nan 8.190 nan 0.000 0.424 339 L N 5.718 126.852 121.223 -0.149 0.000 2.265 339 L HA 0.617 4.957 4.340 -0.000 0.000 0.289 339 L C -0.395 176.455 176.870 -0.033 0.000 1.033 339 L CA 0.318 55.114 54.840 -0.075 0.000 0.814 339 L CB 1.020 43.020 42.059 -0.097 0.000 1.203 339 L HN 0.689 nan 8.230 nan 0.000 0.423 340 D N 6.029 126.451 120.400 0.035 0.000 2.313 340 D HA 0.240 4.880 4.640 -0.000 0.000 0.239 340 D C -0.400 175.990 176.300 0.149 0.000 1.142 340 D CA -0.100 53.923 54.000 0.039 0.000 0.847 340 D CB 2.183 43.065 40.800 0.136 0.000 1.082 340 D HN 0.466 nan 8.370 nan 0.000 0.480 341 I N 2.765 123.329 120.570 -0.010 0.000 2.336 341 I HA 0.335 4.505 4.170 -0.000 0.000 0.292 341 I C -1.735 174.309 176.117 -0.122 0.000 0.991 341 I CA -0.376 60.971 61.300 0.077 0.000 1.227 341 I CB 0.379 38.486 38.000 0.178 0.000 1.366 341 I HN 0.117 nan 8.210 nan 0.000 0.466 342 Y N 3.576 123.854 120.300 -0.037 0.000 2.602 342 Y HA 0.487 5.037 4.550 -0.000 0.000 0.342 342 Y C -0.447 175.404 175.900 -0.082 0.000 1.029 342 Y CA -1.186 56.891 58.100 -0.039 0.000 1.080 342 Y CB 0.800 39.245 38.460 -0.025 0.000 1.284 342 Y HN 0.570 nan 8.280 nan 0.000 0.485 343 D N 0.508 120.993 120.400 0.140 0.000 2.317 343 D HA 0.383 5.023 4.640 -0.000 0.000 0.252 343 D C 0.424 176.750 176.300 0.043 0.000 1.174 343 D CA 0.008 54.038 54.000 0.049 0.000 0.866 343 D CB 1.247 42.066 40.800 0.033 0.000 1.127 343 D HN 0.688 nan 8.370 nan 0.000 0.467 344 A N 3.550 126.364 122.820 -0.010 0.000 2.253 344 A HA 0.266 4.586 4.320 -0.000 0.000 0.203 344 A C 1.007 178.579 177.584 -0.020 0.000 1.272 344 A CA 0.806 52.825 52.037 -0.030 0.000 0.847 344 A CB -0.490 18.478 19.000 -0.053 0.000 0.772 344 A HN 0.551 nan 8.150 nan 0.000 0.494 345 A N -1.752 121.067 122.820 -0.002 0.000 2.992 345 A HA 0.612 4.932 4.320 -0.000 0.000 0.263 345 A C 0.782 178.375 177.584 0.016 0.000 0.928 345 A CA 0.666 52.703 52.037 0.000 0.000 1.061 345 A CB -0.191 18.808 19.000 -0.002 0.000 1.173 345 A HN 0.798 nan 8.150 nan 0.000 0.482 346 S N -0.536 115.179 115.700 0.026 0.000 4.078 346 S HA -0.186 4.284 4.470 -0.000 0.000 0.254 346 S C 0.232 174.924 174.600 0.154 0.000 1.830 346 S CA 0.750 58.982 58.200 0.053 0.000 4.164 346 S CB -1.449 61.773 63.200 0.035 0.000 0.248 346 S HN 0.957 nan 8.310 nan 0.000 0.456 347 D N 3.755 124.232 120.400 0.128 0.000 2.488 347 D HA 0.231 4.871 4.640 -0.000 0.000 0.238 347 D C 0.154 176.528 176.300 0.123 0.000 1.138 347 D CA 0.632 54.705 54.000 0.122 0.000 0.873 347 D CB 0.356 41.183 40.800 0.045 0.000 1.183 347 D HN 0.429 nan 8.370 nan 0.000 0.458 348 Q N 2.901 122.682 119.800 -0.033 0.000 2.296 348 Q HA 0.075 4.415 4.340 -0.000 0.000 0.262 348 Q C -0.276 175.574 176.000 -0.251 0.000 0.981 348 Q CA -0.423 55.083 55.803 -0.495 0.000 0.905 348 Q CB 0.865 29.164 28.738 -0.732 0.000 1.186 348 Q HN 0.471 nan 8.270 nan 0.000 0.399 349 D N 2.827 123.091 120.400 -0.227 0.000 2.584 349 D HA -0.002 4.637 4.640 -0.000 0.000 0.254 349 D C 0.071 176.309 176.300 -0.104 0.000 1.085 349 D CA 0.788 54.718 54.000 -0.117 0.000 0.971 349 D CB 0.298 41.057 40.800 -0.069 0.000 1.103 349 D HN 0.473 nan 8.370 nan 0.000 0.453 350 Q N -0.204 119.535 119.800 -0.102 0.000 2.364 350 Q HA 0.596 4.936 4.340 -0.000 0.000 0.204 350 Q C -0.616 175.327 176.000 -0.094 0.000 1.002 350 Q CA -0.606 55.153 55.803 -0.072 0.000 1.012 350 Q CB 1.861 30.580 28.738 -0.031 0.000 1.188 350 Q HN 0.070 nan 8.270 nan 0.000 0.522 351 S N -0.878 114.777 115.700 -0.075 0.000 2.560 351 S HA 0.573 5.043 4.470 -0.000 0.000 0.283 351 S C -1.823 172.722 174.600 -0.091 0.000 1.141 351 S CA -0.628 57.517 58.200 -0.093 0.000 0.902 351 S CB 1.022 64.160 63.200 -0.102 0.000 1.104 351 S HN 0.337 nan 8.310 nan 0.000 0.454 352 S N 3.220 118.851 115.700 -0.114 0.000 2.745 352 S HA 0.547 5.017 4.470 -0.000 0.000 0.283 352 S C -0.521 173.968 174.600 -0.185 0.000 1.170 352 S CA -0.385 57.731 58.200 -0.139 0.000 1.119 352 S CB 1.056 64.169 63.200 -0.146 0.000 1.035 352 S HN 0.844 nan 8.310 nan 0.000 0.483 353 V N 4.358 124.172 119.914 -0.166 0.000 3.214 353 V HA 0.398 4.518 4.120 -0.000 0.000 0.306 353 V C 0.498 176.455 176.094 -0.229 0.000 1.078 353 V CA 0.406 62.603 62.300 -0.172 0.000 1.077 353 V CB 1.009 32.763 31.823 -0.115 0.000 1.121 353 V HN 1.059 nan 8.190 nan 0.000 0.468 354 E N 2.550 122.620 120.200 -0.215 0.000 2.360 354 E HA -0.252 4.098 4.350 -0.000 0.000 0.238 354 E C -0.351 175.989 176.600 -0.433 0.000 1.186 354 E CA 0.743 57.008 56.400 -0.225 0.000 0.719 354 E CB -2.147 27.492 29.700 -0.102 0.000 1.236 354 E HN 0.573 nan 8.360 nan 0.000 0.386 355 L N 1.197 122.007 121.223 -0.688 0.000 2.939 355 L HA 0.173 4.513 4.340 -0.000 0.000 0.239 355 L C 0.442 176.745 176.870 -0.944 0.000 1.325 355 L CA -0.658 53.319 54.840 -1.437 0.000 1.170 355 L CB -0.583 40.775 42.059 -1.167 0.000 1.538 355 L HN 0.095 nan 8.230 nan 0.000 0.452 356 D N 1.662 121.794 120.400 -0.448 0.000 2.770 356 D HA -0.150 4.489 4.640 -0.000 0.000 0.211 356 D C 0.844 177.130 176.300 -0.022 0.000 1.177 356 D CA 0.920 54.855 54.000 -0.108 0.000 0.839 356 D CB 0.553 41.378 40.800 0.042 0.000 1.210 356 D HN 0.216 nan 8.370 nan 0.000 0.530 357 K N -0.815 119.576 120.400 -0.016 0.000 8.480 357 K HA -0.115 4.205 4.320 -0.000 0.000 0.279 357 K C 0.469 176.975 176.600 -0.157 0.000 1.409 357 K CA 1.597 57.866 56.287 -0.030 0.000 1.141 357 K CB -1.456 31.023 32.500 -0.035 0.000 0.505 357 K HN 0.678 nan 8.250 nan 0.000 0.669 358 G N 1.293 109.811 108.800 -0.470 0.000 3.594 358 G HA2 0.478 4.438 3.960 -0.000 0.000 0.295 358 G HA3 0.478 4.438 3.960 -0.000 0.000 0.295 358 G C -3.099 171.494 174.900 -0.512 0.000 1.576 358 G CA -0.556 44.121 45.100 -0.706 0.000 0.661 358 G HN 0.137 nan 8.290 nan 0.000 0.452 359 P HA 0.261 nan 4.420 nan 0.000 0.271 359 P C 0.064 177.234 177.300 -0.218 0.000 1.218 359 P CA 0.205 63.175 63.100 -0.217 0.000 0.780 359 P CB 2.244 33.823 31.700 -0.201 0.000 0.901 360 E N -0.341 119.757 120.200 -0.170 0.000 2.583 360 E HA 0.102 4.452 4.350 -0.000 0.000 0.204 360 E C -0.139 176.470 176.600 0.015 0.000 0.860 360 E CA 0.055 56.364 56.400 -0.151 0.000 1.473 360 E CB 0.462 29.930 29.700 -0.387 0.000 1.469 360 E HN 0.308 nan 8.360 nan 0.000 0.788 361 S N 1.247 116.960 115.700 0.021 0.000 2.509 361 S HA 0.505 4.975 4.470 -0.000 0.000 0.297 361 S C -0.928 173.682 174.600 0.018 0.000 1.118 361 S CA -0.598 57.633 58.200 0.052 0.000 1.074 361 S CB 1.071 64.299 63.200 0.047 0.000 1.038 361 S HN 0.014 nan 8.310 nan 0.000 0.498 362 L N 2.366 123.604 121.223 0.025 0.000 2.341 362 L HA 0.675 5.014 4.340 -0.000 0.000 0.278 362 L C -0.053 176.824 176.870 0.013 0.000 1.005 362 L CA -0.225 54.614 54.840 -0.001 0.000 0.818 362 L CB 1.506 43.571 42.059 0.010 0.000 1.259 362 L HN 0.516 nan 8.230 nan 0.000 0.418 363 S N 1.315 117.019 115.700 0.007 0.000 2.540 363 S HA 0.906 5.376 4.470 -0.000 0.000 0.275 363 S C -0.662 173.979 174.600 0.069 0.000 1.123 363 S CA -0.793 57.416 58.200 0.015 0.000 0.907 363 S CB 2.403 65.566 63.200 -0.062 0.000 1.081 363 S HN 0.511 nan 8.310 nan 0.000 0.476 364 V N 0.246 120.213 119.914 0.088 0.000 3.040 364 V HA 0.719 4.839 4.120 -0.000 0.000 0.312 364 V C -1.037 175.119 176.094 0.104 0.000 1.115 364 V CA -1.196 61.176 62.300 0.121 0.000 0.998 364 V CB 1.855 33.773 31.823 0.158 0.000 1.042 364 V HN 0.880 nan 8.190 nan 0.000 0.433 365 Q N 1.739 121.598 119.800 0.098 0.000 2.235 365 Q HA 0.405 4.745 4.340 -0.000 0.000 0.250 365 Q C -0.837 175.258 176.000 0.159 0.000 0.909 365 Q CA -0.525 55.334 55.803 0.093 0.000 0.910 365 Q CB 1.404 30.155 28.738 0.022 0.000 1.223 365 Q HN 0.762 nan 8.270 nan 0.000 0.432 366 N N 2.292 121.179 118.700 0.311 0.000 2.719 366 N HA 0.080 4.820 4.740 -0.000 0.000 0.243 366 N C -1.156 174.222 175.510 -0.220 0.000 1.104 366 N CA 0.041 53.026 53.050 -0.109 0.000 0.981 366 N CB 0.366 38.540 38.487 -0.522 0.000 1.290 366 N HN 0.509 nan 8.380 nan 0.000 0.513 367 E N 0.730 120.893 120.200 -0.062 0.000 2.231 367 E HA 0.555 4.905 4.350 -0.000 0.000 0.277 367 E C -0.261 176.348 176.600 0.015 0.000 0.999 367 E CA -0.787 55.610 56.400 -0.004 0.000 0.827 367 E CB 1.428 31.154 29.700 0.045 0.000 1.101 367 E HN 0.605 nan 8.360 nan 0.000 0.393 368 A N 0.000 122.861 122.820 0.069 0.000 2.254 368 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 368 A CA 0.000 52.088 52.037 0.085 0.000 0.836 368 A CB 0.000 19.073 19.000 0.121 0.000 0.831 368 A HN 0.000 nan 8.150 nan 0.000 0.486