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 3iom_1_B DATA FIRST_RESID 7 DATA SEQUENCE DPDELARRAA QVIADRTGIG EHDVAVVLGS GWLPAVAALG SPTTVLPQAE DATA SEQUENCE LPGFVPPTAA GHAGELLSVP IGAHRVLVLA GRIHAYEGHD LRYVVHPVRA DATA SEQUENCE ARAAGAQIMV LTNAAGGLRA DLQVGQPVLI SDHLNLTARS PLVGGEFVDL DATA SEQUENCE TDAYSPRLRE LARQSDPQLA EGVYAGLPGP HYETPAEIRM LQTLGADLVG DATA SEQUENCE MSTVHETIAA RAAGAEVLGV SLVTNLAAGI TGEPLSHAEV LAAGAASATR DATA SEQUENCE MGALLADVIA RF 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.251 176.300 -0.081 0.000 2.045 7 D CA 0.000 53.963 54.000 -0.061 0.000 0.868 7 D CB 0.000 40.779 40.800 -0.036 0.000 0.688 8 P HA -0.066 nan 4.420 nan 0.000 0.218 8 P C 0.664 177.945 177.300 -0.032 0.000 1.148 8 P CA 0.884 63.924 63.100 -0.101 0.000 0.822 8 P CB 0.426 32.057 31.700 -0.115 0.000 0.784 9 D N -0.879 119.503 120.400 -0.030 0.000 2.117 9 D HA -0.140 4.500 4.640 0.000 0.000 0.198 9 D C 1.954 178.257 176.300 0.005 0.000 0.982 9 D CA 0.899 54.892 54.000 -0.012 0.000 0.828 9 D CB -0.486 40.305 40.800 -0.015 0.000 0.967 9 D HN 0.162 nan 8.370 nan 0.000 0.464 10 E N 0.373 120.572 120.200 -0.002 0.000 2.051 10 E HA -0.138 4.212 4.350 0.000 0.000 0.192 10 E C 2.165 178.781 176.600 0.026 0.000 0.991 10 E CA 0.449 56.853 56.400 0.007 0.000 0.799 10 E CB -0.158 29.539 29.700 -0.005 0.000 0.748 10 E HN 0.132 nan 8.360 nan 0.000 0.449 11 L N 0.741 121.973 121.223 0.015 0.000 2.056 11 L HA -0.092 4.248 4.340 0.000 0.000 0.207 11 L C 2.395 179.389 176.870 0.207 0.000 1.078 11 L CA 1.876 56.737 54.840 0.036 0.000 0.749 11 L CB -1.015 40.979 42.059 -0.108 0.000 0.901 11 L HN 0.075 nan 8.230 nan 0.000 0.433 12 A N -0.668 122.268 122.820 0.193 0.000 1.883 12 A HA -0.287 4.033 4.320 0.000 0.000 0.217 12 A C 2.526 180.161 177.584 0.084 0.000 1.186 12 A CA 2.017 54.127 52.037 0.122 0.000 0.624 12 A CB -0.642 18.370 19.000 0.020 0.000 0.822 12 A HN 0.437 nan 8.150 nan 0.000 0.444 13 R N -0.548 119.989 120.500 0.061 0.000 2.083 13 R HA -0.145 4.195 4.340 0.000 0.000 0.237 13 R C 2.371 178.710 176.300 0.065 0.000 1.137 13 R CA 1.794 57.923 56.100 0.048 0.000 0.951 13 R CB -0.247 30.073 30.300 0.032 0.000 0.851 13 R HN 0.517 nan 8.270 nan 0.000 0.434 14 R N -0.299 120.249 120.500 0.080 0.000 2.115 14 R HA -0.014 4.326 4.340 0.000 0.000 0.230 14 R C 2.299 178.668 176.300 0.116 0.000 1.111 14 R CA 1.215 57.364 56.100 0.083 0.000 0.976 14 R CB -0.205 30.137 30.300 0.071 0.000 0.870 14 R HN 0.284 nan 8.270 nan 0.000 0.445 15 A N 1.017 123.945 122.820 0.179 0.000 1.930 15 A HA -0.072 4.248 4.320 0.000 0.000 0.217 15 A C 2.319 179.988 177.584 0.142 0.000 1.175 15 A CA 1.552 53.732 52.037 0.239 0.000 0.627 15 A CB -0.586 18.659 19.000 0.408 0.000 0.815 15 A HN 0.379 nan 8.150 nan 0.000 0.443 16 A N -1.063 121.817 122.820 0.101 0.000 1.902 16 A HA -0.184 4.136 4.320 0.000 0.000 0.217 16 A C 2.138 179.759 177.584 0.061 0.000 1.181 16 A CA 2.089 54.166 52.037 0.067 0.000 0.623 16 A CB -0.550 18.480 19.000 0.051 0.000 0.818 16 A HN 0.481 nan 8.150 nan 0.000 0.443 17 Q N 0.007 119.841 119.800 0.058 0.000 2.014 17 Q HA -0.154 4.187 4.340 0.000 0.000 0.207 17 Q C 2.042 178.069 176.000 0.045 0.000 0.993 17 Q CA 2.401 58.232 55.803 0.047 0.000 0.850 17 Q CB -0.833 27.930 28.738 0.042 0.000 0.916 17 Q HN 0.374 nan 8.270 nan 0.000 0.417 18 V N 0.322 120.265 119.914 0.048 0.000 2.287 18 V HA -0.283 3.837 4.120 0.000 0.000 0.248 18 V C 2.269 178.376 176.094 0.023 0.000 1.053 18 V CA 2.012 64.332 62.300 0.034 0.000 1.027 18 V CB -0.631 31.214 31.823 0.035 0.000 0.646 18 V HN 0.363 nan 8.190 nan 0.000 0.447 19 I N 0.353 120.937 120.570 0.022 0.000 2.226 19 I HA -0.224 3.946 4.170 0.000 0.000 0.245 19 I C 2.652 178.803 176.117 0.057 0.000 1.100 19 I CA 1.494 62.794 61.300 0.001 0.000 1.374 19 I CB -0.578 37.401 38.000 -0.035 0.000 1.057 19 I HN 0.275 nan 8.210 nan 0.000 0.413 20 A N 0.456 123.321 122.820 0.075 0.000 1.877 20 A HA -0.228 4.092 4.320 0.000 0.000 0.216 20 A C 1.985 179.605 177.584 0.061 0.000 1.186 20 A CA 2.037 54.127 52.037 0.088 0.000 0.620 20 A CB -0.599 18.441 19.000 0.067 0.000 0.822 20 A HN 0.332 nan 8.150 nan 0.000 0.443 21 D N -0.391 120.034 120.400 0.043 0.000 2.078 21 D HA -0.124 4.516 4.640 0.000 0.000 0.193 21 D C 2.156 178.473 176.300 0.028 0.000 0.990 21 D CA 1.074 55.092 54.000 0.031 0.000 0.827 21 D CB -0.354 40.460 40.800 0.024 0.000 0.975 21 D HN 0.255 nan 8.370 nan 0.000 0.451 22 R N 0.239 120.753 120.500 0.024 0.000 2.148 22 R HA -0.048 4.292 4.340 0.000 0.000 0.227 22 R C 2.162 178.480 176.300 0.030 0.000 1.103 22 R CA 1.358 57.468 56.100 0.017 0.000 0.983 22 R CB -0.816 29.483 30.300 -0.001 0.000 0.874 22 R HN 0.373 nan 8.270 nan 0.000 0.451 23 T N -3.655 110.935 114.554 0.059 0.000 3.057 23 T HA 0.167 4.517 4.350 0.000 0.000 0.254 23 T C 1.386 176.125 174.700 0.064 0.000 1.094 23 T CA 0.596 62.749 62.100 0.089 0.000 1.088 23 T CB 0.403 69.397 68.868 0.211 0.000 0.934 23 T HN 0.348 nan 8.240 nan 0.000 0.497 24 G N 1.644 110.473 108.800 0.048 0.000 2.179 24 G HA2 -0.221 3.739 3.960 0.000 0.000 0.257 24 G HA3 -0.221 3.739 3.960 0.000 0.000 0.257 24 G C -0.023 174.882 174.900 0.008 0.000 1.010 24 G CA 0.355 45.470 45.100 0.025 0.000 0.736 24 G HN 0.676 nan 8.290 nan 0.000 0.513 25 I N 0.538 121.118 120.570 0.016 0.000 2.448 25 I HA 0.417 4.587 4.170 0.000 0.000 0.281 25 I C 1.571 177.674 176.117 -0.023 0.000 1.027 25 I CA -0.222 61.037 61.300 -0.069 0.000 1.111 25 I CB 1.359 39.199 38.000 -0.267 0.000 1.236 25 I HN 0.039 nan 8.210 nan 0.000 0.452 26 G N 5.056 113.843 108.800 -0.022 0.000 2.422 26 G HA2 -0.029 3.932 3.960 0.000 0.000 0.218 26 G HA3 -0.029 3.932 3.960 0.000 0.000 0.218 26 G C 0.508 175.422 174.900 0.024 0.000 1.140 26 G CA 0.539 45.647 45.100 0.013 0.000 0.775 26 G HN 0.543 nan 8.290 nan 0.000 0.545 27 E N 0.538 120.721 120.200 -0.028 0.000 2.220 27 E HA 0.296 4.646 4.350 0.000 0.000 0.256 27 E C -1.545 175.010 176.600 -0.075 0.000 0.881 27 E CA -0.559 55.838 56.400 -0.004 0.000 0.766 27 E CB 1.353 31.049 29.700 -0.006 0.000 1.187 27 E HN 0.338 nan 8.360 nan 0.000 0.419 28 H N 1.957 121.040 119.070 0.023 0.000 2.594 28 H HA 0.069 4.625 4.556 0.000 0.000 0.304 28 H C 0.707 176.054 175.328 0.030 0.000 1.068 28 H CA -0.307 55.759 56.048 0.031 0.000 1.308 28 H CB 0.973 30.748 29.762 0.022 0.000 1.409 28 H HN 0.435 nan 8.280 nan 0.000 0.460 29 D N 2.235 122.709 120.400 0.123 0.000 2.348 29 D HA -0.014 4.626 4.640 0.000 0.000 0.211 29 D C -0.055 176.272 176.300 0.044 0.000 0.998 29 D CA 0.301 54.350 54.000 0.081 0.000 0.873 29 D CB 0.479 41.343 40.800 0.107 0.000 0.925 29 D HN 0.152 nan 8.370 nan 0.000 0.524 30 V N 0.220 120.178 119.914 0.072 0.000 2.841 30 V HA 0.735 4.855 4.120 0.000 0.000 0.310 30 V C -0.478 175.656 176.094 0.068 0.000 1.090 30 V CA -1.142 61.190 62.300 0.052 0.000 0.930 30 V CB 1.795 33.656 31.823 0.063 0.000 1.014 30 V HN 0.323 nan 8.190 nan 0.000 0.425 31 A N 3.340 126.181 122.820 0.035 0.000 2.365 31 A HA 0.940 5.261 4.320 0.000 0.000 0.318 31 A C -1.124 176.463 177.584 0.004 0.000 1.091 31 A CA -0.633 51.411 52.037 0.012 0.000 0.763 31 A CB 1.935 20.927 19.000 -0.013 0.000 1.248 31 A HN 0.740 nan 8.150 nan 0.000 0.442 32 V N 2.166 122.075 119.914 -0.010 0.000 2.487 32 V HA 0.420 4.540 4.120 0.000 0.000 0.298 32 V C -0.396 175.668 176.094 -0.052 0.000 1.028 32 V CA -0.585 61.694 62.300 -0.035 0.000 0.860 32 V CB 1.583 33.390 31.823 -0.026 0.000 0.991 32 V HN 0.643 nan 8.190 nan 0.000 0.427 33 V N 6.382 126.243 119.914 -0.089 0.000 2.370 33 V HA 0.400 4.520 4.120 0.000 0.000 0.279 33 V C -0.031 175.976 176.094 -0.145 0.000 1.029 33 V CA -0.409 61.838 62.300 -0.087 0.000 0.870 33 V CB 1.425 33.193 31.823 -0.091 0.000 0.984 33 V HN 0.632 nan 8.190 nan 0.000 0.451 34 L N 5.246 126.429 121.223 -0.067 0.000 2.260 34 L HA 0.564 4.905 4.340 0.000 0.000 0.289 34 L C 1.107 178.004 176.870 0.044 0.000 1.057 34 L CA 0.082 54.906 54.840 -0.026 0.000 0.811 34 L CB 0.985 43.116 42.059 0.120 0.000 1.184 34 L HN 0.781 nan 8.230 nan 0.000 0.429 35 G N 1.797 110.592 108.800 -0.008 0.000 2.509 35 G HA2 0.222 4.182 3.960 0.000 0.000 0.269 35 G HA3 0.222 4.182 3.960 0.000 0.000 0.269 35 G C -0.284 174.871 174.900 0.425 0.000 1.416 35 G CA -0.538 44.686 45.100 0.207 0.000 1.052 35 G HN 0.536 nan 8.290 nan 0.000 0.542 36 S N -0.398 115.543 115.700 0.402 0.000 2.498 36 S HA 0.403 4.873 4.470 0.000 0.000 0.281 36 S C 1.164 175.899 174.600 0.225 0.000 1.265 36 S CA 0.667 59.040 58.200 0.289 0.000 1.071 36 S CB 0.535 63.853 63.200 0.198 0.000 0.894 36 S HN 1.917 nan 8.310 nan 0.000 0.491 37 G N 2.452 111.335 108.800 0.138 0.000 2.221 37 G HA2 -0.248 3.712 3.960 0.000 0.000 0.265 37 G HA3 -0.248 3.712 3.960 0.000 0.000 0.265 37 G C 0.081 174.921 174.900 -0.099 0.000 1.041 37 G CA 0.116 45.217 45.100 0.002 0.000 0.807 37 G HN 0.817 nan 8.290 nan 0.000 0.502 38 W N -1.255 120.068 121.300 0.039 0.000 2.975 38 W HA 0.501 5.161 4.660 0.000 0.000 0.316 38 W C 2.130 178.666 176.519 0.030 0.000 1.131 38 W CA -0.017 57.347 57.345 0.032 0.000 1.624 38 W CB -0.119 29.362 29.460 0.036 0.000 1.038 38 W HN 0.251 nan 8.180 nan 0.000 0.571 39 L N 1.627 122.983 121.223 0.221 0.000 2.013 39 L HA -0.170 4.170 4.340 0.000 0.000 0.212 39 L C -0.505 176.420 176.870 0.093 0.000 1.073 39 L CA 2.141 57.067 54.840 0.144 0.000 0.753 39 L CB -1.346 40.783 42.059 0.116 0.000 0.890 39 L HN -0.199 nan 8.230 nan 0.000 0.432 40 P HA -0.101 nan 4.420 nan 0.000 0.222 40 P C 1.147 178.465 177.300 0.030 0.000 1.147 40 P CA 1.387 64.502 63.100 0.025 0.000 0.790 40 P CB -0.130 31.566 31.700 -0.008 0.000 0.780 41 A N -0.493 122.358 122.820 0.051 0.000 2.225 41 A HA -0.094 4.226 4.320 0.000 0.000 0.215 41 A C 2.053 179.693 177.584 0.094 0.000 1.164 41 A CA 1.055 53.137 52.037 0.075 0.000 0.710 41 A CB -1.508 17.579 19.000 0.145 0.000 0.780 41 A HN 0.061 nan 8.150 nan 0.000 0.473 42 V N -0.344 119.622 119.914 0.086 0.000 2.343 42 V HA -0.263 3.857 4.120 0.000 0.000 0.247 42 V C 2.958 179.081 176.094 0.048 0.000 1.051 42 V CA 1.920 64.263 62.300 0.070 0.000 1.036 42 V CB -1.348 30.510 31.823 0.058 0.000 0.654 42 V HN 0.575 nan 8.190 nan 0.000 0.451 43 A N 0.170 123.012 122.820 0.037 0.000 1.969 43 A HA 0.035 4.355 4.320 0.000 0.000 0.218 43 A C 2.314 179.913 177.584 0.024 0.000 1.169 43 A CA 1.670 53.722 52.037 0.025 0.000 0.635 43 A CB -0.646 18.364 19.000 0.017 0.000 0.810 43 A HN 0.596 nan 8.150 nan 0.000 0.445 44 A N -0.531 122.305 122.820 0.027 0.000 2.168 44 A HA 0.179 4.499 4.320 0.000 0.000 0.215 44 A C 1.932 179.534 177.584 0.030 0.000 1.152 44 A CA 0.825 52.876 52.037 0.024 0.000 0.716 44 A CB -0.496 18.517 19.000 0.021 0.000 0.794 44 A HN 0.479 nan 8.150 nan 0.000 0.465 45 L N -1.400 119.846 121.223 0.039 0.000 2.156 45 L HA 0.188 4.528 4.340 0.000 0.000 0.208 45 L C 1.367 178.253 176.870 0.026 0.000 1.095 45 L CA 0.788 55.650 54.840 0.036 0.000 0.770 45 L CB -0.490 41.596 42.059 0.045 0.000 0.914 45 L HN 0.597 nan 8.230 nan 0.000 0.439 46 G N -1.197 107.617 108.800 0.024 0.000 2.361 46 G HA2 -0.027 3.933 3.960 0.000 0.000 0.331 46 G HA3 -0.027 3.933 3.960 0.000 0.000 0.331 46 G C -1.068 173.844 174.900 0.020 0.000 1.324 46 G CA -0.389 44.723 45.100 0.019 0.000 0.984 46 G HN 0.012 nan 8.290 nan 0.000 0.586 47 S N 1.035 116.745 115.700 0.017 0.000 2.475 47 S HA 0.710 5.180 4.470 0.000 0.000 0.281 47 S C -2.495 172.117 174.600 0.020 0.000 1.198 47 S CA -1.205 57.005 58.200 0.016 0.000 1.063 47 S CB 1.604 64.811 63.200 0.011 0.000 0.972 47 S HN 0.612 nan 8.310 nan 0.000 0.486 48 P HA 0.233 nan 4.420 nan 0.000 0.271 48 P C 0.621 177.935 177.300 0.024 0.000 1.216 48 P CA -0.362 62.753 63.100 0.025 0.000 0.776 48 P CB 0.360 32.070 31.700 0.017 0.000 0.881 49 T N -0.607 113.967 114.554 0.034 0.000 2.851 49 T HA 0.024 4.375 4.350 0.000 0.000 0.262 49 T C 0.601 175.317 174.700 0.027 0.000 1.043 49 T CA 1.261 63.379 62.100 0.030 0.000 1.140 49 T CB -0.129 68.761 68.868 0.038 0.000 0.872 49 T HN 0.432 nan 8.240 nan 0.000 0.446 50 T N 1.174 115.747 114.554 0.032 0.000 2.909 50 T HA 0.601 4.951 4.350 0.000 0.000 0.299 50 T C -1.343 173.358 174.700 0.003 0.000 1.073 50 T CA -0.564 61.547 62.100 0.019 0.000 0.999 50 T CB 2.650 71.536 68.868 0.029 0.000 1.098 50 T HN -0.137 nan 8.240 nan 0.000 0.477 51 V N 3.865 123.772 119.914 -0.012 0.000 2.444 51 V HA 0.523 4.643 4.120 0.000 0.000 0.294 51 V C -0.643 175.425 176.094 -0.044 0.000 1.022 51 V CA -0.778 61.505 62.300 -0.029 0.000 0.850 51 V CB 1.369 33.179 31.823 -0.022 0.000 0.992 51 V HN 0.660 nan 8.190 nan 0.000 0.426 52 L N 6.238 127.416 121.223 -0.074 0.000 2.317 52 L HA 0.540 4.881 4.340 0.000 0.000 0.281 52 L C -2.535 174.271 176.870 -0.107 0.000 1.024 52 L CA -2.050 52.736 54.840 -0.091 0.000 0.810 52 L CB 1.926 43.912 42.059 -0.122 0.000 1.240 52 L HN 0.359 nan 8.230 nan 0.000 0.427 53 P HA 0.024 nan 4.420 nan 0.000 0.262 53 P C 0.137 177.360 177.300 -0.129 0.000 1.199 53 P CA 0.128 63.183 63.100 -0.074 0.000 0.763 53 P CB 0.568 32.246 31.700 -0.037 0.000 0.790 54 Q N 3.409 123.118 119.800 -0.151 0.000 2.152 54 Q HA -0.271 4.069 4.340 0.000 0.000 0.206 54 Q C 2.120 178.056 176.000 -0.108 0.000 0.985 54 Q CA 1.810 57.457 55.803 -0.260 0.000 0.863 54 Q CB -0.532 28.119 28.738 -0.144 0.000 0.904 54 Q HN 0.575 nan 8.270 nan 0.000 0.422 55 A N 1.795 124.607 122.820 -0.014 0.000 1.920 55 A HA -0.348 3.972 4.320 0.000 0.000 0.229 55 A C 1.697 179.291 177.584 0.016 0.000 1.516 55 A CA 2.425 54.475 52.037 0.022 0.000 0.714 55 A CB -0.850 18.166 19.000 0.026 0.000 0.845 55 A HN 0.528 nan 8.150 nan 0.000 0.493 56 E N -0.846 119.343 120.200 -0.019 0.000 2.489 56 E HA 0.233 4.583 4.350 0.000 0.000 0.193 56 E C -0.403 176.200 176.600 0.004 0.000 1.057 56 E CA -0.319 56.076 56.400 -0.007 0.000 0.866 56 E CB -0.053 29.634 29.700 -0.021 0.000 0.916 56 E HN 0.628 nan 8.360 nan 0.000 0.500 57 L N 2.464 123.682 121.223 -0.009 0.000 2.292 57 L HA 0.300 4.640 4.340 0.000 0.000 0.284 57 L C -2.280 174.757 176.870 0.279 0.000 1.065 57 L CA -2.438 52.449 54.840 0.078 0.000 0.806 57 L CB 0.299 42.246 42.059 -0.186 0.000 1.175 57 L HN -0.295 nan 8.230 nan 0.000 0.431 58 P HA 0.013 nan 4.420 nan 0.000 0.264 58 P C 0.895 178.331 177.300 0.227 0.000 1.183 58 P CA 0.809 64.022 63.100 0.188 0.000 0.763 58 P CB 0.772 32.553 31.700 0.136 0.000 0.807 59 G N 1.508 110.302 108.800 -0.011 0.000 2.253 59 G HA2 -0.369 3.591 3.960 0.000 0.000 0.251 59 G HA3 -0.369 3.591 3.960 0.000 0.000 0.251 59 G C 0.921 175.654 174.900 -0.279 0.000 0.998 59 G CA 0.075 44.928 45.100 -0.411 0.000 0.621 59 G HN 0.427 nan 8.290 nan 0.000 0.524 60 F N 1.486 121.458 119.950 0.037 0.000 2.128 60 F HA 0.142 4.669 4.527 0.000 0.000 0.295 60 F C 2.079 177.874 175.800 -0.008 0.000 1.100 60 F CA 1.518 59.594 58.000 0.126 0.000 1.260 60 F CB -0.294 38.780 39.000 0.123 0.000 1.009 60 F HN 0.217 nan 8.300 nan 0.000 0.476 61 V N 0.722 120.727 119.914 0.150 0.000 2.382 61 V HA 0.133 4.253 4.120 0.000 0.000 0.250 61 V C -2.268 173.724 176.094 -0.171 0.000 1.069 61 V CA -1.824 60.474 62.300 -0.004 0.000 1.130 61 V CB -1.638 30.195 31.823 0.016 0.000 1.165 61 V HN -0.072 nan 8.190 nan 0.000 0.483 62 P HA 0.383 nan 4.420 nan 0.000 0.277 62 P C -2.347 174.509 177.300 -0.740 0.000 1.276 62 P CA -1.354 61.237 63.100 -0.849 0.000 0.788 62 P CB -0.270 30.803 31.700 -1.044 0.000 1.114 63 P HA 0.035 nan 4.420 nan 0.000 0.276 63 P C -0.390 176.768 177.300 -0.237 0.000 1.261 63 P CA -0.095 62.751 63.100 -0.423 0.000 0.800 63 P CB -0.338 31.172 31.700 -0.317 0.000 1.066 64 T N -0.862 113.619 114.554 -0.122 0.000 2.276 64 T HA 0.246 4.596 4.350 0.000 0.000 0.202 64 T C -0.002 174.682 174.700 -0.026 0.000 1.117 64 T CA 0.736 62.798 62.100 -0.064 0.000 1.808 64 T CB -1.804 67.043 68.868 -0.034 0.000 1.045 64 T HN 0.816 nan 8.240 nan 0.000 0.441 65 A N 2.855 125.664 122.820 -0.019 0.000 2.440 65 A HA 0.811 5.131 4.320 0.000 0.000 0.298 65 A C 0.015 177.624 177.584 0.043 0.000 0.955 65 A CA 0.025 52.102 52.037 0.065 0.000 0.581 65 A CB -0.405 18.766 19.000 0.285 0.000 1.424 65 A HN 2.660 nan 8.150 nan 0.000 0.484 66 A N -1.772 121.104 122.820 0.094 0.000 5.242 66 A HA 0.537 4.857 4.320 0.000 0.000 0.213 66 A C 1.077 178.683 177.584 0.036 0.000 2.513 66 A CA 1.666 53.748 52.037 0.076 0.000 0.703 66 A CB -1.868 17.158 19.000 0.043 0.000 0.760 66 A HN 3.062 nan 8.150 nan 0.000 0.301 67 G N -3.475 105.332 108.800 0.012 0.000 4.081 67 G HA2 0.460 4.421 3.960 0.000 0.000 0.192 67 G HA3 0.460 4.421 3.960 0.000 0.000 0.192 67 G C 0.267 175.116 174.900 -0.085 0.000 0.917 67 G CA 1.305 46.393 45.100 -0.021 0.000 0.915 67 G HN 1.614 nan 8.290 nan 0.000 0.330 68 H N -0.666 118.427 119.070 0.037 0.000 3.956 68 H HA 0.856 5.413 4.556 0.000 0.000 0.368 68 H C -0.258 175.095 175.328 0.041 0.000 1.624 68 H CA 0.526 56.594 56.048 0.034 0.000 1.102 68 H CB 1.326 31.109 29.762 0.034 0.000 1.471 68 H HN 0.856 nan 8.280 nan 0.000 0.741 69 A N -0.837 122.133 122.820 0.250 0.000 2.809 69 A HA 0.644 4.964 4.320 0.000 0.000 0.310 69 A C -0.550 177.085 177.584 0.086 0.000 1.138 69 A CA 0.193 52.315 52.037 0.142 0.000 0.610 69 A CB 0.899 19.972 19.000 0.121 0.000 1.432 69 A HN 0.768 nan 8.150 nan 0.000 0.597 70 G N -1.206 107.633 108.800 0.066 0.000 3.243 70 G HA2 0.640 4.601 3.960 0.000 0.000 0.248 70 G HA3 0.640 4.601 3.960 0.000 0.000 0.248 70 G C -1.295 173.600 174.900 -0.007 0.000 1.267 70 G CA -0.362 44.759 45.100 0.035 0.000 0.906 70 G HN 0.680 nan 8.290 nan 0.000 0.592 71 E N -0.746 119.444 120.200 -0.017 0.000 2.266 71 E HA 0.465 4.815 4.350 0.000 0.000 0.268 71 E C -1.465 175.087 176.600 -0.080 0.000 0.879 71 E CA -0.616 55.754 56.400 -0.051 0.000 0.762 71 E CB 3.058 32.741 29.700 -0.028 0.000 1.199 71 E HN 0.294 nan 8.360 nan 0.000 0.422 72 L N 3.663 124.809 121.223 -0.128 0.000 2.313 72 L HA 0.435 4.775 4.340 0.000 0.000 0.283 72 L C -1.737 175.072 176.870 -0.102 0.000 1.013 72 L CA -0.685 54.066 54.840 -0.148 0.000 0.816 72 L CB 0.560 42.464 42.059 -0.259 0.000 1.236 72 L HN 0.399 nan 8.230 nan 0.000 0.419 73 L N 3.915 125.093 121.223 -0.075 0.000 2.346 73 L HA 0.503 4.843 4.340 0.000 0.000 0.274 73 L C 0.016 176.862 176.870 -0.039 0.000 1.007 73 L CA -0.145 54.671 54.840 -0.039 0.000 0.818 73 L CB 1.941 43.995 42.059 -0.009 0.000 1.284 73 L HN 0.468 nan 8.230 nan 0.000 0.424 74 S N 1.728 117.434 115.700 0.011 0.000 2.420 74 S HA 0.713 5.183 4.470 0.000 0.000 0.313 74 S C -0.742 173.924 174.600 0.111 0.000 1.079 74 S CA -0.456 57.816 58.200 0.120 0.000 1.104 74 S CB 0.347 63.699 63.200 0.253 0.000 0.969 74 S HN 0.331 nan 8.310 nan 0.000 0.471 75 V N 8.358 128.340 119.914 0.113 0.000 2.444 75 V HA 0.513 4.634 4.120 0.000 0.000 0.294 75 V C -2.295 173.848 176.094 0.083 0.000 1.022 75 V CA -2.074 60.271 62.300 0.075 0.000 0.850 75 V CB 1.783 33.638 31.823 0.054 0.000 0.992 75 V HN 0.677 nan 8.190 nan 0.000 0.426 76 P HA 0.450 nan 4.420 nan 0.000 0.282 76 P C -0.845 176.480 177.300 0.043 0.000 1.262 76 P CA -0.027 63.100 63.100 0.046 0.000 0.773 76 P CB 0.984 32.694 31.700 0.018 0.000 0.879 77 I N 2.651 123.259 120.570 0.062 0.000 2.497 77 I HA 0.404 4.574 4.170 0.000 0.000 0.284 77 I C 1.035 177.183 176.117 0.052 0.000 1.060 77 I CA -0.359 60.971 61.300 0.050 0.000 1.071 77 I CB 1.486 39.517 38.000 0.051 0.000 1.216 77 I HN 0.614 nan 8.210 nan 0.000 0.442 78 G N 4.692 113.492 108.800 -0.001 0.000 2.566 78 G HA2 -0.316 3.644 3.960 0.000 0.000 0.280 78 G HA3 -0.316 3.644 3.960 0.000 0.000 0.280 78 G C 0.792 175.620 174.900 -0.119 0.000 1.225 78 G CA 0.320 45.387 45.100 -0.054 0.000 0.966 78 G HN 0.932 nan 8.290 nan 0.000 0.560 79 A N 0.048 122.706 122.820 -0.270 0.000 2.255 79 A HA 0.342 4.662 4.320 0.000 0.000 0.206 79 A C 0.838 178.200 177.584 -0.370 0.000 1.193 79 A CA 1.304 53.146 52.037 -0.324 0.000 0.794 79 A CB -0.475 18.326 19.000 -0.332 0.000 0.794 79 A HN 0.668 nan 8.150 nan 0.000 0.481 80 H N -0.105 118.974 119.070 0.015 0.000 2.472 80 H HA 0.402 4.958 4.556 0.000 0.000 0.338 80 H C -0.257 175.081 175.328 0.017 0.000 1.133 80 H CA -0.625 55.441 56.048 0.029 0.000 1.216 80 H CB 0.884 30.681 29.762 0.059 0.000 1.497 80 H HN 0.032 nan 8.280 nan 0.000 0.500 81 R N 2.342 122.924 120.500 0.136 0.000 2.198 81 R HA 0.266 4.606 4.340 0.000 0.000 0.339 81 R C -0.965 175.456 176.300 0.202 0.000 1.020 81 R CA -0.692 55.450 56.100 0.071 0.000 0.864 81 R CB 0.419 30.627 30.300 -0.152 0.000 1.105 81 R HN 0.303 nan 8.270 nan 0.000 0.463 82 V N 5.523 125.578 119.914 0.234 0.000 2.350 82 V HA 0.278 4.399 4.120 0.000 0.000 0.276 82 V C 0.882 177.083 176.094 0.177 0.000 1.028 82 V CA -0.753 61.663 62.300 0.193 0.000 0.860 82 V CB 1.769 33.659 31.823 0.110 0.000 0.990 82 V HN 0.529 nan 8.190 nan 0.000 0.453 83 L N 5.795 127.064 121.223 0.077 0.000 2.433 83 L HA 0.279 4.619 4.340 0.000 0.000 0.275 83 L C -0.450 176.391 176.870 -0.049 0.000 1.128 83 L CA 0.162 54.928 54.840 -0.124 0.000 0.875 83 L CB 1.255 43.207 42.059 -0.179 0.000 1.171 83 L HN 0.441 nan 8.230 nan 0.000 0.463 84 V N 6.632 126.516 119.914 -0.050 0.000 2.357 84 V HA 0.303 4.423 4.120 0.000 0.000 0.284 84 V C 0.182 176.258 176.094 -0.030 0.000 1.018 84 V CA -0.521 61.766 62.300 -0.021 0.000 0.841 84 V CB 1.741 33.566 31.823 0.003 0.000 0.991 84 V HN 0.517 nan 8.190 nan 0.000 0.437 85 L N 4.832 126.048 121.223 -0.011 0.000 2.270 85 L HA 0.604 4.944 4.340 0.000 0.000 0.286 85 L C 0.719 177.604 176.870 0.025 0.000 1.059 85 L CA -0.322 54.525 54.840 0.010 0.000 0.839 85 L CB 1.180 43.273 42.059 0.055 0.000 1.221 85 L HN 0.709 nan 8.230 nan 0.000 0.431 86 A N 3.629 126.465 122.820 0.027 0.000 2.807 86 A HA 0.710 5.031 4.320 0.000 0.000 0.307 86 A C 0.676 178.302 177.584 0.069 0.000 1.532 86 A CA 0.326 52.395 52.037 0.053 0.000 1.215 86 A CB -0.397 18.630 19.000 0.045 0.000 1.127 86 A HN 0.880 nan 8.150 nan 0.000 0.543 87 G N 1.397 110.248 108.800 0.085 0.000 2.347 87 G HA2 0.474 4.434 3.960 0.000 0.000 0.477 87 G HA3 0.474 4.434 3.960 0.000 0.000 0.477 87 G C -0.971 173.970 174.900 0.067 0.000 1.349 87 G CA -0.481 44.681 45.100 0.102 0.000 1.000 87 G HN 1.646 nan 8.290 nan 0.000 0.605 88 R N -1.395 119.129 120.500 0.041 0.000 2.664 88 R HA 0.704 5.045 4.340 0.000 0.000 0.266 88 R C -0.172 176.041 176.300 -0.144 0.000 1.046 88 R CA -0.933 55.122 56.100 -0.075 0.000 0.885 88 R CB 0.817 31.003 30.300 -0.190 0.000 1.254 88 R HN 1.347 nan 8.270 nan 0.000 0.465 89 I N -1.484 119.010 120.570 -0.127 0.000 2.713 89 I HA 0.544 4.714 4.170 0.000 0.000 0.300 89 I C -0.522 175.364 176.117 -0.385 0.000 1.009 89 I CA -0.917 60.322 61.300 -0.102 0.000 1.305 89 I CB 0.924 38.977 38.000 0.088 0.000 1.430 89 I HN 0.565 nan 8.210 nan 0.000 0.546 90 H N 1.767 120.688 119.070 -0.248 0.000 2.621 90 H HA 0.582 5.138 4.556 0.000 0.000 0.360 90 H C 0.731 175.848 175.328 -0.351 0.000 1.163 90 H CA -0.137 55.633 56.048 -0.464 0.000 1.194 90 H CB 2.012 30.989 29.762 -1.308 0.000 1.649 90 H HN 0.748 nan 8.280 nan 0.000 0.532 91 A N 1.655 124.428 122.820 -0.078 0.000 1.958 91 A HA -0.279 4.041 4.320 0.000 0.000 0.221 91 A C 1.589 179.173 177.584 0.001 0.000 1.178 91 A CA 2.190 54.229 52.037 0.003 0.000 0.642 91 A CB -1.134 17.929 19.000 0.106 0.000 0.816 91 A HN 0.839 nan 8.150 nan 0.000 0.453 92 Y N -0.648 119.706 120.300 0.091 0.000 2.571 92 Y HA 0.186 4.736 4.550 0.000 0.000 0.294 92 Y C 1.463 177.344 175.900 -0.032 0.000 1.141 92 Y CA 0.740 58.847 58.100 0.011 0.000 1.308 92 Y CB -0.914 37.527 38.460 -0.031 0.000 1.002 92 Y HN 0.405 nan 8.280 nan 0.000 0.551 93 E N 0.401 120.587 120.200 -0.023 0.000 2.482 93 E HA 0.140 4.491 4.350 0.000 0.000 0.196 93 E C 1.839 178.235 176.600 -0.340 0.000 1.047 93 E CA 0.694 57.033 56.400 -0.102 0.000 0.869 93 E CB -0.223 29.419 29.700 -0.097 0.000 0.836 93 E HN 0.756 nan 8.360 nan 0.000 0.520 94 G N 0.884 109.553 108.800 -0.218 0.000 2.258 94 G HA2 -0.273 3.687 3.960 0.000 0.000 0.233 94 G HA3 -0.273 3.687 3.960 0.000 0.000 0.233 94 G C -0.042 174.770 174.900 -0.146 0.000 1.006 94 G CA 0.153 45.148 45.100 -0.174 0.000 0.620 94 G HN 0.444 nan 8.290 nan 0.000 0.511 95 H N 1.645 120.732 119.070 0.028 0.000 2.871 95 H HA 0.370 4.926 4.556 0.000 0.000 0.355 95 H C 0.658 176.049 175.328 0.106 0.000 1.092 95 H CA 0.133 56.217 56.048 0.059 0.000 1.420 95 H CB 0.636 30.418 29.762 0.033 0.000 1.400 95 H HN 0.266 nan 8.280 nan 0.000 0.604 96 D N 1.988 122.580 120.400 0.320 0.000 2.548 96 D HA -0.126 4.514 4.640 0.000 0.000 0.231 96 D C 1.116 177.464 176.300 0.079 0.000 1.142 96 D CA 0.194 54.293 54.000 0.165 0.000 0.866 96 D CB 0.848 41.746 40.800 0.164 0.000 1.190 96 D HN 0.517 nan 8.370 nan 0.000 0.469 97 L N 4.019 125.209 121.223 -0.054 0.000 2.187 97 L HA -0.213 4.127 4.340 0.000 0.000 0.213 97 L C 2.647 179.436 176.870 -0.135 0.000 1.100 97 L CA 0.987 55.753 54.840 -0.124 0.000 0.765 97 L CB -0.476 41.412 42.059 -0.284 0.000 0.904 97 L HN 0.542 nan 8.230 nan 0.000 0.437 98 R N -0.240 120.130 120.500 -0.217 0.000 2.159 98 R HA -0.226 4.115 4.340 0.000 0.000 0.237 98 R C 1.764 177.815 176.300 -0.415 0.000 1.131 98 R CA 1.824 57.714 56.100 -0.350 0.000 0.982 98 R CB -0.775 29.237 30.300 -0.479 0.000 0.868 98 R HN 0.349 nan 8.270 nan 0.000 0.453 99 Y N 0.771 121.026 120.300 -0.075 0.000 2.448 99 Y HA 0.018 4.568 4.550 0.000 0.000 0.289 99 Y C 2.545 178.399 175.900 -0.077 0.000 1.114 99 Y CA 0.464 58.504 58.100 -0.100 0.000 1.235 99 Y CB 0.252 38.637 38.460 -0.125 0.000 1.045 99 Y HN -0.170 nan 8.280 nan 0.000 0.554 100 V N -0.265 119.689 119.914 0.067 0.000 2.358 100 V HA -0.234 3.886 4.120 0.000 0.000 0.246 100 V C 1.975 178.044 176.094 -0.042 0.000 1.047 100 V CA 1.950 64.251 62.300 0.003 0.000 1.035 100 V CB -0.743 31.081 31.823 0.002 0.000 0.658 100 V HN 0.435 nan 8.190 nan 0.000 0.452 101 V N -2.423 117.458 119.914 -0.055 0.000 3.621 101 V HA 0.144 4.264 4.120 0.000 0.000 0.285 101 V C 2.147 178.168 176.094 -0.120 0.000 1.346 101 V CA 0.986 63.240 62.300 -0.075 0.000 1.104 101 V CB -0.929 30.860 31.823 -0.057 0.000 0.913 101 V HN 0.575 nan 8.190 nan 0.000 0.432 102 H N 2.603 121.534 119.070 -0.232 0.000 2.352 102 H HA -0.003 4.553 4.556 0.000 0.000 0.299 102 H C -0.298 174.792 175.328 -0.398 0.000 1.097 102 H CA 2.689 58.542 56.048 -0.325 0.000 1.311 102 H CB -1.260 28.263 29.762 -0.398 0.000 1.377 102 H HN 0.370 nan 8.280 nan 0.000 0.504 103 P HA -0.189 nan 4.420 nan 0.000 0.215 103 P C 1.833 178.994 177.300 -0.231 0.000 1.157 103 P CA 1.701 64.550 63.100 -0.418 0.000 0.874 103 P CB -0.023 31.616 31.700 -0.101 0.000 0.790 104 V N -0.363 119.440 119.914 -0.184 0.000 2.343 104 V HA -0.245 3.875 4.120 0.000 0.000 0.247 104 V C 2.450 178.453 176.094 -0.151 0.000 1.051 104 V CA 1.861 64.080 62.300 -0.134 0.000 1.036 104 V CB -0.953 30.805 31.823 -0.108 0.000 0.654 104 V HN 0.081 nan 8.190 nan 0.000 0.451 105 R N -0.089 120.290 120.500 -0.202 0.000 2.073 105 R HA -0.018 4.322 4.340 0.000 0.000 0.229 105 R C 2.467 178.656 176.300 -0.185 0.000 1.120 105 R CA 1.286 57.287 56.100 -0.165 0.000 0.967 105 R CB -0.571 29.651 30.300 -0.130 0.000 0.862 105 R HN 0.518 nan 8.270 nan 0.000 0.436 106 A N 1.489 124.099 122.820 -0.350 0.000 1.883 106 A HA -0.155 4.165 4.320 0.000 0.000 0.217 106 A C 2.392 179.931 177.584 -0.076 0.000 1.186 106 A CA 1.814 53.715 52.037 -0.228 0.000 0.624 106 A CB -0.743 18.067 19.000 -0.317 0.000 0.822 106 A HN 0.394 nan 8.150 nan 0.000 0.444 107 A N -0.514 122.261 122.820 -0.074 0.000 1.902 107 A HA -0.174 4.146 4.320 0.000 0.000 0.217 107 A C 2.188 179.755 177.584 -0.027 0.000 1.181 107 A CA 2.185 54.201 52.037 -0.035 0.000 0.623 107 A CB -0.462 18.516 19.000 -0.036 0.000 0.818 107 A HN 0.418 nan 8.150 nan 0.000 0.443 108 R N 0.380 120.850 120.500 -0.050 0.000 2.083 108 R HA -0.048 4.292 4.340 0.000 0.000 0.237 108 R C 2.117 178.405 176.300 -0.020 0.000 1.137 108 R CA 2.015 58.091 56.100 -0.040 0.000 0.951 108 R CB -1.207 29.059 30.300 -0.058 0.000 0.851 108 R HN 0.407 nan 8.270 nan 0.000 0.434 109 A N -0.271 122.536 122.820 -0.021 0.000 2.067 109 A HA 0.083 4.403 4.320 0.000 0.000 0.219 109 A C 1.970 179.567 177.584 0.021 0.000 1.158 109 A CA 1.463 53.500 52.037 -0.001 0.000 0.661 109 A CB -0.559 18.442 19.000 0.002 0.000 0.801 109 A HN 0.412 nan 8.150 nan 0.000 0.452 110 A N -2.028 120.810 122.820 0.030 0.000 2.307 110 A HA 0.456 4.776 4.320 0.000 0.000 0.218 110 A C 1.542 179.185 177.584 0.098 0.000 1.228 110 A CA 1.094 53.173 52.037 0.071 0.000 0.857 110 A CB -0.625 18.413 19.000 0.062 0.000 0.897 110 A HN 1.681 nan 8.150 nan 0.000 0.495 111 G N -2.041 106.792 108.800 0.057 0.000 2.229 111 G HA2 0.149 4.110 3.960 0.000 0.000 0.189 111 G HA3 0.149 4.110 3.960 0.000 0.000 0.189 111 G C 0.431 175.354 174.900 0.038 0.000 1.000 111 G CA -0.099 45.031 45.100 0.051 0.000 0.663 111 G HN 1.497 nan 8.290 nan 0.000 0.493 112 A N 0.710 123.549 122.820 0.032 0.000 2.484 112 A HA 0.569 4.889 4.320 0.000 0.000 0.268 112 A C 1.397 178.965 177.584 -0.027 0.000 1.114 112 A CA 0.864 52.907 52.037 0.010 0.000 0.780 112 A CB 0.337 19.337 19.000 0.000 0.000 1.061 112 A HN 0.290 nan 8.150 nan 0.000 0.505 113 Q N 1.663 121.438 119.800 -0.041 0.000 2.297 113 Q HA 0.217 4.557 4.340 0.000 0.000 0.203 113 Q C -0.029 175.897 176.000 -0.125 0.000 0.931 113 Q CA 1.089 56.847 55.803 -0.074 0.000 0.885 113 Q CB 0.161 28.860 28.738 -0.065 0.000 0.991 113 Q HN 0.812 nan 8.270 nan 0.000 0.498 114 I N 1.367 121.853 120.570 -0.140 0.000 2.509 114 I HA 0.261 4.431 4.170 0.000 0.000 0.293 114 I C -0.517 175.543 176.117 -0.095 0.000 1.020 114 I CA -0.537 60.649 61.300 -0.190 0.000 1.088 114 I CB 1.713 39.485 38.000 -0.380 0.000 1.267 114 I HN -0.140 nan 8.210 nan 0.000 0.430 115 M N 6.058 125.600 119.600 -0.097 0.000 2.149 115 M HA 0.406 4.887 4.480 0.000 0.000 0.342 115 M C -0.755 175.522 176.300 -0.037 0.000 1.068 115 M CA -0.751 54.512 55.300 -0.061 0.000 0.991 115 M CB 1.504 34.053 32.600 -0.084 0.000 1.596 115 M HN 0.151 nan 8.290 nan 0.000 0.439 116 V N 5.687 125.601 119.914 -0.000 0.000 2.348 116 V HA 0.396 4.516 4.120 0.000 0.000 0.270 116 V C 0.073 176.106 176.094 -0.101 0.000 1.037 116 V CA -0.445 61.851 62.300 -0.007 0.000 0.872 116 V CB 0.943 32.791 31.823 0.041 0.000 1.002 116 V HN 0.688 nan 8.190 nan 0.000 0.464 117 L N 5.812 126.963 121.223 -0.120 0.000 2.287 117 L HA 0.606 4.946 4.340 0.000 0.000 0.287 117 L C 0.488 177.178 176.870 -0.300 0.000 1.022 117 L CA -0.162 54.574 54.840 -0.173 0.000 0.814 117 L CB 1.885 43.882 42.059 -0.102 0.000 1.217 117 L HN 0.768 nan 8.230 nan 0.000 0.420 118 T N 0.577 114.852 114.554 -0.465 0.000 2.932 118 T HA 0.647 4.997 4.350 0.000 0.000 0.289 118 T C -0.613 173.760 174.700 -0.545 0.000 1.039 118 T CA -0.787 60.817 62.100 -0.827 0.000 1.024 118 T CB 2.212 69.919 68.868 -1.934 0.000 1.090 118 T HN 0.788 nan 8.240 nan 0.000 0.496 119 N N -0.141 118.364 118.700 -0.326 0.000 2.961 119 N HA 0.491 5.231 4.740 0.000 0.000 0.245 119 N C -1.396 174.390 175.510 0.461 0.000 1.404 119 N CA -1.267 51.842 53.050 0.098 0.000 0.880 119 N CB 1.634 40.144 38.487 0.038 0.000 1.461 119 N HN 0.921 nan 8.380 nan 0.000 0.510 120 A N 0.044 123.113 122.820 0.414 0.000 2.327 120 A HA 0.830 5.150 4.320 0.000 0.000 0.283 120 A C -0.331 177.423 177.584 0.282 0.000 1.127 120 A CA -0.112 52.115 52.037 0.315 0.000 0.810 120 A CB 0.634 19.755 19.000 0.203 0.000 1.066 120 A HN 0.980 nan 8.150 nan 0.000 0.492 121 A N 0.973 123.924 122.820 0.219 0.000 2.587 121 A HA 0.782 5.102 4.320 0.000 0.000 0.293 121 A C 0.111 177.746 177.584 0.086 0.000 1.087 121 A CA -0.081 52.076 52.037 0.200 0.000 0.692 121 A CB 1.090 20.263 19.000 0.288 0.000 1.291 121 A HN 1.865 nan 8.150 nan 0.000 0.407 122 G N -0.123 108.700 108.800 0.038 0.000 2.415 122 G HA2 0.524 4.484 3.960 0.000 0.000 0.269 122 G HA3 0.524 4.484 3.960 0.000 0.000 0.269 122 G C 0.328 175.231 174.900 0.005 0.000 1.209 122 G CA 0.235 45.328 45.100 -0.012 0.000 0.835 122 G HN 1.258 nan 8.290 nan 0.000 0.534 123 G N 0.248 109.047 108.800 -0.002 0.000 2.353 123 G HA2 0.440 4.400 3.960 0.000 0.000 0.284 123 G HA3 0.440 4.400 3.960 0.000 0.000 0.284 123 G C 0.418 175.314 174.900 -0.006 0.000 1.172 123 G CA -0.466 44.637 45.100 0.005 0.000 0.854 123 G HN 0.439 nan 8.290 nan 0.000 0.485 124 L N 1.456 122.677 121.223 -0.004 0.000 2.537 124 L HA 0.338 4.678 4.340 0.000 0.000 0.224 124 L C 1.756 178.624 176.870 -0.004 0.000 1.065 124 L CA 0.136 54.971 54.840 -0.008 0.000 0.860 124 L CB 0.003 42.055 42.059 -0.012 0.000 1.086 124 L HN 0.418 nan 8.230 nan 0.000 0.482 125 R N 0.724 121.224 120.500 0.000 0.000 2.390 125 R HA 0.303 4.643 4.340 0.000 0.000 0.291 125 R C 1.110 177.410 176.300 0.000 0.000 1.070 125 R CA 0.496 56.597 56.100 0.001 0.000 1.014 125 R CB 1.451 31.754 30.300 0.005 0.000 1.007 125 R HN 0.158 nan 8.270 nan 0.000 0.466 126 A N 3.688 126.508 122.820 -0.001 0.000 2.076 126 A HA -0.189 4.131 4.320 0.000 0.000 0.220 126 A C 1.354 178.937 177.584 -0.001 0.000 1.160 126 A CA 1.854 53.890 52.037 -0.002 0.000 0.653 126 A CB -0.320 18.679 19.000 -0.002 0.000 0.801 126 A HN 0.917 nan 8.150 nan 0.000 0.455 127 D N -0.641 119.760 120.400 0.001 0.000 2.347 127 D HA 0.030 4.670 4.640 0.000 0.000 0.213 127 D C 0.584 176.885 176.300 0.002 0.000 0.985 127 D CA 0.084 54.084 54.000 0.001 0.000 0.879 127 D CB -0.264 40.539 40.800 0.004 0.000 0.919 127 D HN 0.420 nan 8.370 nan 0.000 0.526 128 L N 0.778 122.003 121.223 0.002 0.000 2.350 128 L HA 0.299 4.639 4.340 0.000 0.000 0.275 128 L C 0.351 177.220 176.870 -0.001 0.000 1.099 128 L CA -0.239 54.603 54.840 0.005 0.000 0.808 128 L CB 1.315 43.380 42.059 0.010 0.000 1.149 128 L HN -0.127 nan 8.230 nan 0.000 0.442 129 Q N 1.200 120.999 119.800 -0.003 0.000 2.394 129 Q HA 0.409 4.749 4.340 0.000 0.000 0.273 129 Q C -1.024 174.967 176.000 -0.016 0.000 1.089 129 Q CA -0.910 54.887 55.803 -0.011 0.000 0.812 129 Q CB 3.140 31.872 28.738 -0.011 0.000 1.353 129 Q HN 0.336 nan 8.270 nan 0.000 0.438 130 V N 1.551 121.450 119.914 -0.025 0.000 2.694 130 V HA 0.118 4.238 4.120 0.000 0.000 0.306 130 V C 1.290 177.359 176.094 -0.041 0.000 1.054 130 V CA 1.923 64.202 62.300 -0.035 0.000 1.161 130 V CB 0.405 32.202 31.823 -0.043 0.000 0.916 130 V HN 1.152 nan 8.190 nan 0.000 0.490 131 G N 3.262 112.030 108.800 -0.053 0.000 2.195 131 G HA2 -0.265 3.695 3.960 0.000 0.000 0.246 131 G HA3 -0.265 3.695 3.960 0.000 0.000 0.246 131 G C 0.285 175.150 174.900 -0.058 0.000 0.984 131 G CA 0.356 45.413 45.100 -0.071 0.000 0.633 131 G HN 0.789 nan 8.290 nan 0.000 0.525 132 Q N 1.856 121.639 119.800 -0.029 0.000 2.295 132 Q HA 0.471 4.811 4.340 0.000 0.000 0.259 132 Q C -2.247 173.766 176.000 0.022 0.000 0.976 132 Q CA -2.000 53.800 55.803 -0.006 0.000 0.923 132 Q CB 1.384 30.125 28.738 0.005 0.000 1.185 132 Q HN 0.288 nan 8.270 nan 0.000 0.410 133 P HA 0.060 nan 4.420 nan 0.000 0.276 133 P C -1.127 176.233 177.300 0.099 0.000 1.235 133 P CA -0.085 63.078 63.100 0.105 0.000 0.772 133 P CB 1.074 32.843 31.700 0.116 0.000 0.871 134 V N 5.029 125.014 119.914 0.119 0.000 2.525 134 V HA 0.237 4.358 4.120 0.000 0.000 0.299 134 V C 0.553 176.684 176.094 0.062 0.000 1.034 134 V CA -0.885 61.461 62.300 0.077 0.000 0.863 134 V CB 1.730 33.593 31.823 0.067 0.000 0.999 134 V HN 0.405 nan 8.190 nan 0.000 0.423 135 L N 5.163 126.411 121.223 0.041 0.000 2.490 135 L HA 0.278 4.618 4.340 0.000 0.000 0.274 135 L C 0.031 176.875 176.870 -0.044 0.000 1.201 135 L CA 0.200 55.048 54.840 0.013 0.000 0.869 135 L CB 0.313 42.389 42.059 0.028 0.000 1.123 135 L HN 0.480 nan 8.230 nan 0.000 0.484 136 I N 2.603 123.097 120.570 -0.126 0.000 2.379 136 I HA -0.006 4.164 4.170 0.000 0.000 0.290 136 I C 1.257 177.164 176.117 -0.349 0.000 1.063 136 I CA 0.108 61.211 61.300 -0.328 0.000 1.351 136 I CB 1.237 38.851 38.000 -0.644 0.000 1.410 136 I HN 0.801 nan 8.210 nan 0.000 0.505 137 S N 2.995 118.556 115.700 -0.230 0.000 2.470 137 S HA 0.114 4.585 4.470 0.000 0.000 0.222 137 S C 0.384 174.932 174.600 -0.087 0.000 1.024 137 S CA 0.075 58.217 58.200 -0.097 0.000 0.931 137 S CB 0.286 63.463 63.200 -0.038 0.000 0.791 137 S HN 0.732 nan 8.310 nan 0.000 0.513 138 D N -0.307 119.954 120.400 -0.231 0.000 2.725 138 D HA 0.282 4.922 4.640 0.000 0.000 0.292 138 D C -1.585 174.663 176.300 -0.086 0.000 1.288 138 D CA -0.513 53.441 54.000 -0.077 0.000 0.784 138 D CB 1.303 42.110 40.800 0.011 0.000 1.308 138 D HN 0.481 nan 8.370 nan 0.000 0.429 139 H N -0.734 118.432 119.070 0.160 0.000 2.894 139 H HA 0.670 5.226 4.556 0.000 0.000 0.368 139 H C -0.922 174.471 175.328 0.108 0.000 1.181 139 H CA -1.027 55.111 56.048 0.150 0.000 1.146 139 H CB 1.429 31.363 29.762 0.286 0.000 1.839 139 H HN 0.176 nan 8.280 nan 0.000 0.557 140 L N 2.545 123.955 121.223 0.312 0.000 2.294 140 L HA 0.181 4.521 4.340 0.000 0.000 0.283 140 L C 0.077 176.992 176.870 0.074 0.000 1.015 140 L CA -0.844 54.104 54.840 0.180 0.000 0.831 140 L CB 1.135 43.232 42.059 0.064 0.000 1.217 140 L HN 0.577 nan 8.230 nan 0.000 0.420 141 N N 4.684 123.428 118.700 0.074 0.000 2.415 141 N HA 0.185 4.926 4.740 0.000 0.000 0.250 141 N C -0.042 175.456 175.510 -0.021 0.000 1.127 141 N CA -0.017 52.980 53.050 -0.088 0.000 0.945 141 N CB 0.756 39.202 38.487 -0.069 0.000 1.196 141 N HN 0.620 nan 8.380 nan 0.000 0.499 142 L N 2.757 123.955 121.223 -0.041 0.000 2.928 142 L HA 0.132 4.472 4.340 0.000 0.000 0.246 142 L C 1.490 178.368 176.870 0.013 0.000 1.239 142 L CA 0.052 54.888 54.840 -0.007 0.000 1.035 142 L CB -0.007 42.041 42.059 -0.019 0.000 1.360 142 L HN 0.553 nan 8.230 nan 0.000 0.529 143 T N -4.118 110.453 114.554 0.028 0.000 3.022 143 T HA 0.215 4.565 4.350 0.000 0.000 0.250 143 T C 1.301 176.061 174.700 0.101 0.000 1.060 143 T CA 0.511 62.661 62.100 0.084 0.000 1.013 143 T CB 0.459 69.423 68.868 0.161 0.000 0.982 143 T HN 0.258 nan 8.240 nan 0.000 0.508 144 A N 0.766 123.637 122.820 0.085 0.000 2.847 144 A HA -0.184 4.136 4.320 0.000 0.000 0.263 144 A C 0.495 178.128 177.584 0.082 0.000 1.391 144 A CA 1.284 53.365 52.037 0.073 0.000 0.866 144 A CB -2.295 16.738 19.000 0.055 0.000 1.057 144 A HN 0.719 nan 8.150 nan 0.000 0.673 145 R N -1.248 119.333 120.500 0.136 0.000 2.930 145 R HA 0.839 5.179 4.340 0.000 0.000 0.257 145 R C -0.322 176.070 176.300 0.154 0.000 1.107 145 R CA 0.069 56.233 56.100 0.106 0.000 0.999 145 R CB 1.848 32.168 30.300 0.033 0.000 1.209 145 R HN 0.538 nan 8.270 nan 0.000 0.486 146 S N 0.058 115.767 115.700 0.016 0.000 2.536 146 S HA 0.394 4.864 4.470 0.000 0.000 0.271 146 S C -2.328 172.205 174.600 -0.113 0.000 1.134 146 S CA -1.387 56.835 58.200 0.036 0.000 0.897 146 S CB 1.759 64.987 63.200 0.047 0.000 1.094 146 S HN 0.502 nan 8.310 nan 0.000 0.473 147 P HA 0.216 nan 4.420 nan 0.000 0.249 147 P C -0.327 176.929 177.300 -0.072 0.000 1.229 147 P CA 0.110 63.136 63.100 -0.124 0.000 0.788 147 P CB -0.019 31.634 31.700 -0.078 0.000 1.072 148 L N 0.618 121.818 121.223 -0.038 0.000 2.312 148 L HA 0.245 4.585 4.340 0.000 0.000 0.281 148 L C 1.815 178.670 176.870 -0.024 0.000 1.070 148 L CA -0.659 54.163 54.840 -0.029 0.000 0.805 148 L CB 1.923 43.973 42.059 -0.016 0.000 1.174 148 L HN -0.241 nan 8.230 nan 0.000 0.434 149 V N -0.687 119.213 119.914 -0.024 0.000 3.090 149 V HA 0.372 4.492 4.120 0.000 0.000 0.237 149 V C 1.119 177.212 176.094 -0.001 0.000 1.209 149 V CA 0.624 62.914 62.300 -0.018 0.000 1.209 149 V CB -0.238 31.566 31.823 -0.031 0.000 0.971 149 V HN 0.747 nan 8.190 nan 0.000 0.477 150 G N 0.747 109.550 108.800 0.005 0.000 2.441 150 G HA2 0.359 4.320 3.960 0.000 0.000 0.258 150 G HA3 0.359 4.320 3.960 0.000 0.000 0.258 150 G C 0.671 175.593 174.900 0.037 0.000 1.487 150 G CA -0.077 45.034 45.100 0.019 0.000 1.058 150 G HN 0.993 nan 8.290 nan 0.000 0.552 151 G N -0.101 108.730 108.800 0.051 0.000 3.101 151 G HA2 0.398 4.358 3.960 0.000 0.000 0.272 151 G HA3 0.398 4.358 3.960 0.000 0.000 0.272 151 G C -0.005 174.992 174.900 0.161 0.000 0.801 151 G CA -0.243 44.909 45.100 0.087 0.000 1.978 151 G HN 0.463 nan 8.290 nan 0.000 0.591 152 E N 1.726 122.004 120.200 0.130 0.000 1.998 152 E HA 0.139 4.490 4.350 0.000 0.000 0.257 152 E C -0.119 176.539 176.600 0.096 0.000 1.038 152 E CA -0.693 55.777 56.400 0.116 0.000 0.869 152 E CB 0.308 30.020 29.700 0.019 0.000 1.135 152 E HN 0.625 nan 8.360 nan 0.000 0.430 153 F N 0.751 120.697 119.950 -0.007 0.000 2.668 153 F HA 0.241 4.768 4.527 -0.000 0.000 0.365 153 F C -0.338 175.459 175.800 -0.007 0.000 1.165 153 F CA -0.897 57.100 58.000 -0.005 0.000 1.344 153 F CB -0.160 38.836 39.000 -0.006 0.000 1.658 153 F HN -0.100 nan 8.300 nan 0.000 0.620 154 V N 1.725 121.447 119.914 -0.320 0.000 2.488 154 V HA -0.008 4.112 4.120 0.000 0.000 0.277 154 V C 0.126 176.076 176.094 -0.240 0.000 1.046 154 V CA -0.543 61.501 62.300 -0.426 0.000 0.986 154 V CB 0.722 32.383 31.823 -0.271 0.000 0.989 154 V HN 0.527 nan 8.190 nan 0.000 0.475 155 D N 4.124 124.371 120.400 -0.255 0.000 2.383 155 D HA 0.179 4.820 4.640 0.000 0.000 0.252 155 D C 0.502 176.731 176.300 -0.119 0.000 1.166 155 D CA 0.019 53.946 54.000 -0.121 0.000 0.879 155 D CB 0.764 41.514 40.800 -0.082 0.000 1.164 155 D HN 0.498 nan 8.370 nan 0.000 0.462 156 L N 3.359 124.531 121.223 -0.085 0.000 2.872 156 L HA 0.194 4.534 4.340 0.000 0.000 0.245 156 L C 0.421 177.231 176.870 -0.099 0.000 1.211 156 L CA -0.315 54.459 54.840 -0.110 0.000 1.013 156 L CB -0.066 41.933 42.059 -0.099 0.000 1.326 156 L HN 0.388 nan 8.230 nan 0.000 0.525 157 T N 0.303 114.814 114.554 -0.071 0.000 2.901 157 T HA 0.019 4.369 4.350 0.000 0.000 0.301 157 T C 0.281 174.941 174.700 -0.067 0.000 1.012 157 T CA -0.081 61.988 62.100 -0.052 0.000 1.135 157 T CB 0.440 69.288 68.868 -0.033 0.000 0.936 157 T HN 0.257 nan 8.240 nan 0.000 0.539 158 D N 1.101 121.471 120.400 -0.049 0.000 2.689 158 D HA -0.201 4.439 4.640 0.000 0.000 0.237 158 D C 1.096 177.329 176.300 -0.112 0.000 1.148 158 D CA 0.856 54.825 54.000 -0.051 0.000 0.656 158 D CB -1.159 39.613 40.800 -0.047 0.000 1.050 158 D HN 0.698 nan 8.370 nan 0.000 0.426 159 A N -0.849 121.872 122.820 -0.165 0.000 1.969 159 A HA -0.106 4.215 4.320 0.000 0.000 0.218 159 A C 0.745 178.001 177.584 -0.546 0.000 1.169 159 A CA 0.865 52.683 52.037 -0.365 0.000 0.635 159 A CB -0.035 18.675 19.000 -0.482 0.000 0.810 159 A HN 0.332 nan 8.150 nan 0.000 0.445 160 Y N 0.551 120.787 120.300 -0.105 0.000 2.700 160 Y HA 0.403 4.953 4.550 0.000 0.000 0.333 160 Y C 0.906 176.762 175.900 -0.073 0.000 1.036 160 Y CA -0.672 57.379 58.100 -0.081 0.000 1.287 160 Y CB 0.595 39.017 38.460 -0.063 0.000 1.132 160 Y HN 0.106 nan 8.280 nan 0.000 0.510 161 S N 4.776 120.455 115.700 -0.035 0.000 3.225 161 S HA -0.090 4.381 4.470 0.000 0.000 0.378 161 S C -1.344 173.252 174.600 -0.006 0.000 1.190 161 S CA -0.752 57.417 58.200 -0.051 0.000 1.104 161 S CB 0.438 63.572 63.200 -0.110 0.000 0.795 161 S HN 0.462 nan 8.310 nan 0.000 0.517 162 P HA -0.193 nan 4.420 nan 0.000 0.216 162 P C 1.457 178.760 177.300 0.006 0.000 1.153 162 P CA 1.446 64.552 63.100 0.010 0.000 0.858 162 P CB 0.025 31.727 31.700 0.003 0.000 0.789 163 R N -0.115 120.377 120.500 -0.014 0.000 2.120 163 R HA -0.074 4.266 4.340 0.000 0.000 0.234 163 R C 1.942 178.242 176.300 0.001 0.000 1.123 163 R CA 1.436 57.530 56.100 -0.011 0.000 0.975 163 R CB -1.460 28.821 30.300 -0.030 0.000 0.866 163 R HN 0.204 nan 8.270 nan 0.000 0.446 164 L N 0.191 121.398 121.223 -0.026 0.000 2.179 164 L HA 0.048 4.389 4.340 0.000 0.000 0.208 164 L C 2.668 179.597 176.870 0.098 0.000 1.096 164 L CA 1.087 55.929 54.840 0.004 0.000 0.779 164 L CB -0.293 41.696 42.059 -0.116 0.000 0.922 164 L HN 0.154 nan 8.230 nan 0.000 0.443 165 R N -0.305 120.235 120.500 0.066 0.000 2.092 165 R HA -0.126 4.214 4.340 0.000 0.000 0.231 165 R C 2.301 178.639 176.300 0.064 0.000 1.119 165 R CA 0.794 56.937 56.100 0.070 0.000 0.970 165 R CB -0.093 30.240 30.300 0.054 0.000 0.864 165 R HN 0.186 nan 8.270 nan 0.000 0.440 166 E N 0.822 121.054 120.200 0.053 0.000 2.106 166 E HA -0.138 4.212 4.350 0.000 0.000 0.192 166 E C 1.955 178.597 176.600 0.069 0.000 0.984 166 E CA 1.049 57.479 56.400 0.051 0.000 0.806 166 E CB -0.015 29.706 29.700 0.036 0.000 0.750 166 E HN 0.323 nan 8.360 nan 0.000 0.458 167 L N 0.050 121.332 121.223 0.100 0.000 2.046 167 L HA -0.182 4.158 4.340 0.000 0.000 0.208 167 L C 2.545 179.486 176.870 0.118 0.000 1.077 167 L CA 1.219 56.140 54.840 0.135 0.000 0.747 167 L CB -0.494 41.711 42.059 0.244 0.000 0.896 167 L HN 0.066 nan 8.230 nan 0.000 0.432 168 A N -0.072 122.824 122.820 0.128 0.000 1.930 168 A HA -0.161 4.160 4.320 0.000 0.000 0.217 168 A C 2.328 179.949 177.584 0.063 0.000 1.175 168 A CA 1.219 53.313 52.037 0.095 0.000 0.627 168 A CB -0.392 18.672 19.000 0.107 0.000 0.815 168 A HN 0.317 nan 8.150 nan 0.000 0.443 169 R N -0.635 119.901 120.500 0.058 0.000 2.276 169 R HA -0.020 4.320 4.340 0.000 0.000 0.203 169 R C 1.962 178.285 176.300 0.037 0.000 1.017 169 R CA 0.933 57.059 56.100 0.043 0.000 1.010 169 R CB -0.129 30.194 30.300 0.038 0.000 0.900 169 R HN 0.682 nan 8.270 nan 0.000 0.469 170 Q N -0.432 119.393 119.800 0.042 0.000 2.245 170 Q HA -0.042 4.298 4.340 0.000 0.000 0.201 170 Q C 2.095 178.112 176.000 0.028 0.000 0.955 170 Q CA 1.253 57.077 55.803 0.034 0.000 0.870 170 Q CB 0.158 28.920 28.738 0.039 0.000 0.945 170 Q HN 0.125 nan 8.270 nan 0.000 0.461 171 S N 0.463 116.181 115.700 0.029 0.000 2.371 171 S HA -0.129 4.341 4.470 0.000 0.000 0.224 171 S C 0.325 174.937 174.600 0.019 0.000 1.029 171 S CA 1.260 59.471 58.200 0.019 0.000 0.978 171 S CB 0.194 63.401 63.200 0.013 0.000 0.833 171 S HN 0.276 nan 8.310 nan 0.000 0.466 172 D N -0.382 120.033 120.400 0.025 0.000 2.323 172 D HA 0.418 5.059 4.640 0.000 0.000 0.242 172 D C -2.364 173.951 176.300 0.025 0.000 1.347 172 D CA -1.949 52.065 54.000 0.023 0.000 0.988 172 D CB 1.634 42.450 40.800 0.026 0.000 1.314 172 D HN -0.062 nan 8.370 nan 0.000 0.564 173 P HA -0.163 nan 4.420 nan 0.000 0.218 173 P C 0.933 178.245 177.300 0.019 0.000 1.146 173 P CA 1.250 64.362 63.100 0.020 0.000 0.820 173 P CB 0.284 31.994 31.700 0.016 0.000 0.778 174 Q N -1.262 118.548 119.800 0.018 0.000 2.435 174 Q HA 0.023 4.363 4.340 0.000 0.000 0.207 174 Q C 0.414 176.426 176.000 0.021 0.000 0.956 174 Q CA 0.037 55.850 55.803 0.016 0.000 0.917 174 Q CB -0.363 28.383 28.738 0.013 0.000 0.997 174 Q HN 0.322 nan 8.270 nan 0.000 0.497 175 L N 1.820 123.060 121.223 0.027 0.000 2.562 175 L HA 0.026 4.367 4.340 0.000 0.000 0.271 175 L C 0.377 177.266 176.870 0.030 0.000 1.167 175 L CA -0.656 54.205 54.840 0.034 0.000 0.917 175 L CB 0.149 42.234 42.059 0.044 0.000 1.187 175 L HN 0.107 nan 8.230 nan 0.000 0.482 176 A N 5.185 128.022 122.820 0.029 0.000 2.346 176 A HA 0.426 4.747 4.320 0.000 0.000 0.252 176 A C 0.055 177.653 177.584 0.024 0.000 1.089 176 A CA -0.299 51.752 52.037 0.024 0.000 0.797 176 A CB 0.443 19.457 19.000 0.022 0.000 1.047 176 A HN 0.751 nan 8.150 nan 0.000 0.494 177 E N -1.056 119.154 120.200 0.016 0.000 2.299 177 E HA 0.641 4.991 4.350 0.000 0.000 0.265 177 E C -0.286 176.316 176.600 0.003 0.000 0.911 177 E CA -0.665 55.739 56.400 0.006 0.000 0.789 177 E CB 2.397 32.099 29.700 0.004 0.000 1.246 177 E HN 0.941 nan 8.360 nan 0.000 0.427 178 G N -0.021 108.772 108.800 -0.011 0.000 2.667 178 G HA2 0.364 4.324 3.960 0.000 0.000 0.294 178 G HA3 0.364 4.324 3.960 0.000 0.000 0.294 178 G C -1.399 173.491 174.900 -0.017 0.000 1.467 178 G CA -0.590 44.509 45.100 -0.002 0.000 0.852 178 G HN 0.280 nan 8.290 nan 0.000 0.521 179 V N 1.365 121.279 119.914 -0.001 0.000 2.461 179 V HA 0.323 4.443 4.120 0.000 0.000 0.275 179 V C -0.418 175.710 176.094 0.056 0.000 1.047 179 V CA -0.438 61.866 62.300 0.007 0.000 0.955 179 V CB 0.922 32.754 31.823 0.014 0.000 0.988 179 V HN 0.659 nan 8.190 nan 0.000 0.471 180 Y N 4.691 124.952 120.300 -0.066 0.000 2.326 180 Y HA 0.631 5.181 4.550 0.000 0.000 0.337 180 Y C 0.320 176.230 175.900 0.016 0.000 1.023 180 Y CA -0.710 57.372 58.100 -0.031 0.000 1.143 180 Y CB 1.012 39.432 38.460 -0.067 0.000 1.183 180 Y HN 0.691 nan 8.280 nan 0.000 0.485 181 A N 4.813 127.358 122.820 -0.459 0.000 2.260 181 A HA 0.580 4.900 4.320 0.000 0.000 0.308 181 A C 0.240 177.442 177.584 -0.638 0.000 1.254 181 A CA -0.145 51.677 52.037 -0.357 0.000 0.874 181 A CB -0.161 18.718 19.000 -0.202 0.000 1.153 181 A HN 1.069 nan 8.150 nan 0.000 0.527 182 G N 2.048 110.652 108.800 -0.327 0.000 2.350 182 G HA2 0.515 4.475 3.960 0.000 0.000 0.306 182 G HA3 0.515 4.475 3.960 0.000 0.000 0.306 182 G C -0.683 174.141 174.900 -0.126 0.000 1.094 182 G CA -0.111 44.882 45.100 -0.179 0.000 0.953 182 G HN 0.503 nan 8.290 nan 0.000 0.420 183 L N 3.808 124.978 121.223 -0.088 0.000 2.322 183 L HA 0.503 4.843 4.340 0.000 0.000 0.269 183 L C -1.200 175.676 176.870 0.010 0.000 1.012 183 L CA -2.037 52.777 54.840 -0.043 0.000 0.815 183 L CB 2.476 44.498 42.059 -0.063 0.000 1.295 183 L HN 0.252 nan 8.230 nan 0.000 0.438 184 P HA -0.011 nan 4.420 nan 0.000 0.217 184 P C 0.620 177.963 177.300 0.072 0.000 1.150 184 P CA 1.278 64.424 63.100 0.077 0.000 0.832 184 P CB 0.055 31.799 31.700 0.072 0.000 0.787 185 G N 0.432 109.139 108.800 -0.155 0.000 2.641 185 G HA2 -0.201 3.759 3.960 0.000 0.000 0.254 185 G HA3 -0.201 3.759 3.960 0.000 0.000 0.254 185 G C -1.771 172.954 174.900 -0.291 0.000 1.315 185 G CA 0.270 45.146 45.100 -0.372 0.000 0.907 185 G HN 0.197 nan 8.290 nan 0.000 0.572 186 P HA 0.087 nan 4.420 nan 0.000 0.251 186 P C 0.694 177.593 177.300 -0.669 0.000 1.223 186 P CA 0.861 63.511 63.100 -0.750 0.000 0.796 186 P CB -0.201 30.921 31.700 -0.964 0.000 1.068 187 H N -0.496 118.362 119.070 -0.353 0.000 2.871 187 H HA 0.052 4.609 4.556 0.000 0.000 0.355 187 H C -0.372 174.755 175.328 -0.335 0.000 1.092 187 H CA -0.223 55.630 56.048 -0.325 0.000 1.420 187 H CB -0.235 29.436 29.762 -0.153 0.000 1.400 187 H HN 0.036 nan 8.280 nan 0.000 0.604 188 Y N 0.715 121.031 120.300 0.027 0.000 2.260 188 Y HA 0.063 4.613 4.550 0.000 0.000 0.339 188 Y C 0.899 176.859 175.900 0.101 0.000 1.317 188 Y CA -0.594 57.513 58.100 0.011 0.000 1.514 188 Y CB 0.518 38.984 38.460 0.010 0.000 1.382 188 Y HN 0.622 nan 8.280 nan 0.000 0.581 189 E N 0.123 120.470 120.200 0.245 0.000 2.373 189 E HA 0.156 4.506 4.350 0.000 0.000 0.263 189 E C -0.209 176.469 176.600 0.129 0.000 1.073 189 E CA -0.434 56.063 56.400 0.162 0.000 0.894 189 E CB 0.459 30.214 29.700 0.092 0.000 1.008 189 E HN 0.518 nan 8.360 nan 0.000 0.420 190 T N -0.593 114.018 114.554 0.095 0.000 2.860 190 T HA 0.137 4.487 4.350 0.000 0.000 0.299 190 T C -1.826 172.898 174.700 0.039 0.000 1.045 190 T CA -1.511 60.623 62.100 0.056 0.000 1.071 190 T CB 0.845 69.733 68.868 0.034 0.000 0.985 190 T HN 0.132 nan 8.240 nan 0.000 0.537 191 P HA -0.046 nan 4.420 nan 0.000 0.218 191 P C 1.562 178.870 177.300 0.013 0.000 1.148 191 P CA 1.447 64.556 63.100 0.015 0.000 0.822 191 P CB -0.244 31.461 31.700 0.010 0.000 0.784 192 A N -0.248 122.580 122.820 0.014 0.000 1.929 192 A HA -0.196 4.124 4.320 0.000 0.000 0.216 192 A C 2.140 179.732 177.584 0.014 0.000 1.176 192 A CA 1.483 53.527 52.037 0.011 0.000 0.628 192 A CB -1.104 17.902 19.000 0.009 0.000 0.816 192 A HN 0.150 nan 8.150 nan 0.000 0.444 193 E N -0.227 119.986 120.200 0.022 0.000 2.077 193 E HA -0.163 4.187 4.350 0.000 0.000 0.193 193 E C 1.843 178.453 176.600 0.017 0.000 0.989 193 E CA 1.112 57.527 56.400 0.025 0.000 0.800 193 E CB -0.217 29.509 29.700 0.044 0.000 0.746 193 E HN 0.490 nan 8.360 nan 0.000 0.452 194 I N 1.200 121.779 120.570 0.017 0.000 2.151 194 I HA -0.293 3.877 4.170 0.000 0.000 0.243 194 I C 2.276 178.394 176.117 0.002 0.000 1.080 194 I CA 1.535 62.839 61.300 0.006 0.000 1.339 194 I CB -1.021 36.983 38.000 0.005 0.000 1.039 194 I HN 0.117 nan 8.210 nan 0.000 0.409 195 R N -0.089 120.414 120.500 0.004 0.000 2.083 195 R HA -0.216 4.124 4.340 0.000 0.000 0.237 195 R C 2.328 178.630 176.300 0.003 0.000 1.137 195 R CA 1.764 57.866 56.100 0.003 0.000 0.951 195 R CB -0.467 29.835 30.300 0.004 0.000 0.851 195 R HN 0.384 nan 8.270 nan 0.000 0.434 196 M N 0.986 120.589 119.600 0.005 0.000 2.073 196 M HA -0.231 4.249 4.480 0.000 0.000 0.258 196 M C 1.955 178.257 176.300 0.003 0.000 1.070 196 M CA 1.842 57.145 55.300 0.006 0.000 1.103 196 M CB -0.149 32.456 32.600 0.009 0.000 1.321 196 M HN 0.146 nan 8.290 nan 0.000 0.405 197 L N -0.130 121.092 121.223 -0.001 0.000 2.046 197 L HA -0.241 4.100 4.340 0.000 0.000 0.208 197 L C 2.586 179.451 176.870 -0.008 0.000 1.077 197 L CA 1.494 56.329 54.840 -0.009 0.000 0.747 197 L CB -0.952 41.094 42.059 -0.022 0.000 0.896 197 L HN 0.469 nan 8.230 nan 0.000 0.432 198 Q N -0.448 119.349 119.800 -0.005 0.000 2.061 198 Q HA -0.208 4.132 4.340 0.000 0.000 0.204 198 Q C 2.210 178.211 176.000 0.001 0.000 0.984 198 Q CA 2.209 58.010 55.803 -0.003 0.000 0.846 198 Q CB -0.299 28.438 28.738 -0.002 0.000 0.902 198 Q HN 0.472 nan 8.270 nan 0.000 0.421 199 T N 1.336 115.892 114.554 0.002 0.000 2.788 199 T HA -0.089 4.261 4.350 0.000 0.000 0.268 199 T C 1.642 176.346 174.700 0.006 0.000 1.044 199 T CA 0.851 62.954 62.100 0.005 0.000 1.139 199 T CB -0.091 68.780 68.868 0.005 0.000 0.867 199 T HN 0.212 nan 8.240 nan 0.000 0.454 200 L N 0.202 121.428 121.223 0.006 0.000 2.552 200 L HA 0.206 4.546 4.340 0.000 0.000 0.227 200 L C 1.947 178.823 176.870 0.010 0.000 1.146 200 L CA 0.549 55.395 54.840 0.009 0.000 0.858 200 L CB -0.511 41.553 42.059 0.008 0.000 0.969 200 L HN 0.507 nan 8.230 nan 0.000 0.451 201 G N -0.079 108.725 108.800 0.007 0.000 2.144 201 G HA2 -0.205 3.755 3.960 0.000 0.000 0.218 201 G HA3 -0.205 3.755 3.960 0.000 0.000 0.218 201 G C 0.272 175.174 174.900 0.004 0.000 0.988 201 G CA -0.112 44.993 45.100 0.008 0.000 0.659 201 G HN 0.466 nan 8.290 nan 0.000 0.522 202 A N 0.124 122.941 122.820 -0.004 0.000 2.366 202 A HA 0.629 4.950 4.320 0.000 0.000 0.272 202 A C 0.942 178.519 177.584 -0.013 0.000 1.135 202 A CA 0.450 52.478 52.037 -0.015 0.000 0.804 202 A CB 0.445 19.419 19.000 -0.043 0.000 1.064 202 A HN 0.169 nan 8.150 nan 0.000 0.499 203 D N 1.351 121.747 120.400 -0.005 0.000 2.388 203 D HA 0.192 4.833 4.640 0.000 0.000 0.208 203 D C 0.025 176.329 176.300 0.006 0.000 1.035 203 D CA 0.881 54.883 54.000 0.003 0.000 0.875 203 D CB 0.340 41.147 40.800 0.012 0.000 0.984 203 D HN 0.480 nan 8.370 nan 0.000 0.508 204 L N 0.375 121.597 121.223 -0.001 0.000 2.409 204 L HA 0.528 4.868 4.340 0.000 0.000 0.262 204 L C -0.955 175.828 176.870 -0.145 0.000 0.992 204 L CA -0.960 53.885 54.840 0.008 0.000 0.817 204 L CB 3.456 45.605 42.059 0.151 0.000 1.350 204 L HN -0.326 nan 8.230 nan 0.000 0.411 205 V N 1.009 120.831 119.914 -0.152 0.000 2.638 205 V HA 0.984 5.104 4.120 0.000 0.000 0.306 205 V C -0.380 175.588 176.094 -0.210 0.000 1.052 205 V CA 0.243 62.379 62.300 -0.273 0.000 0.885 205 V CB 1.713 33.463 31.823 -0.123 0.000 0.999 205 V HN 0.870 nan 8.190 nan 0.000 0.424 206 G N 4.468 113.037 108.800 -0.385 0.000 2.749 206 G HA2 0.521 4.481 3.960 0.000 0.000 0.300 206 G HA3 0.521 4.481 3.960 0.000 0.000 0.300 206 G C -0.690 174.279 174.900 0.114 0.000 1.352 206 G CA -0.568 44.573 45.100 0.068 0.000 0.789 206 G HN 0.644 nan 8.290 nan 0.000 0.509 207 M N 1.088 120.864 119.600 0.293 0.000 2.596 207 M HA 0.319 4.799 4.480 0.000 0.000 0.364 207 M C 0.502 177.019 176.300 0.361 0.000 1.158 207 M CA -0.200 55.273 55.300 0.288 0.000 0.940 207 M CB 0.846 33.660 32.600 0.357 0.000 1.388 207 M HN 0.604 nan 8.290 nan 0.000 0.522 208 S N -2.795 113.124 115.700 0.365 0.000 3.287 208 S HA 0.621 5.091 4.470 0.000 0.000 0.324 208 S C 0.607 175.294 174.600 0.144 0.000 1.205 208 S CA 0.257 58.603 58.200 0.243 0.000 1.020 208 S CB 1.581 64.926 63.200 0.242 0.000 1.398 208 S HN 0.183 nan 8.310 nan 0.000 0.679 209 T N 0.247 114.808 114.554 0.012 0.000 12.380 209 T HA -0.296 4.055 4.350 0.000 0.000 0.415 209 T C 1.599 176.269 174.700 -0.051 0.000 1.471 209 T CA 2.957 65.013 62.100 -0.073 0.000 2.420 209 T CB -2.683 65.998 68.868 -0.311 0.000 2.818 209 T HN 1.770 nan 8.240 nan 0.000 0.798 210 V N 0.576 120.421 119.914 -0.115 0.000 2.287 210 V HA -0.257 3.864 4.120 0.000 0.000 0.248 210 V C 1.996 177.930 176.094 -0.267 0.000 1.053 210 V CA 2.859 64.941 62.300 -0.364 0.000 1.027 210 V CB -1.189 30.201 31.823 -0.721 0.000 0.646 210 V HN 0.811 nan 8.190 nan 0.000 0.447 211 H N 0.780 119.823 119.070 -0.046 0.000 2.321 211 H HA -0.081 4.475 4.556 0.000 0.000 0.300 211 H C 2.398 177.703 175.328 -0.038 0.000 1.087 211 H CA 1.891 57.919 56.048 -0.034 0.000 1.319 211 H CB -0.187 29.555 29.762 -0.033 0.000 1.379 211 H HN 0.466 nan 8.280 nan 0.000 0.501 212 E N 0.139 120.369 120.200 0.051 0.000 2.065 212 E HA -0.184 4.167 4.350 0.000 0.000 0.201 212 E C 2.304 178.883 176.600 -0.036 0.000 1.016 212 E CA 2.024 58.416 56.400 -0.013 0.000 0.818 212 E CB -0.404 29.270 29.700 -0.043 0.000 0.749 212 E HN 0.368 nan 8.360 nan 0.000 0.453 213 T N 0.653 115.190 114.554 -0.027 0.000 2.720 213 T HA -0.137 4.213 4.350 0.000 0.000 0.268 213 T C 1.920 176.575 174.700 -0.075 0.000 1.037 213 T CA 1.247 63.293 62.100 -0.089 0.000 1.144 213 T CB -0.293 68.545 68.868 -0.050 0.000 0.864 213 T HN 0.099 nan 8.240 nan 0.000 0.444 214 I N 1.211 121.794 120.570 0.021 0.000 2.179 214 I HA -0.163 4.007 4.170 0.000 0.000 0.242 214 I C 2.924 179.019 176.117 -0.038 0.000 1.088 214 I CA 1.113 62.420 61.300 0.012 0.000 1.357 214 I CB -0.494 37.555 38.000 0.082 0.000 1.051 214 I HN 0.185 nan 8.210 nan 0.000 0.409 215 A N 0.777 123.581 122.820 -0.026 0.000 1.902 215 A HA -0.179 4.141 4.320 0.000 0.000 0.217 215 A C 2.538 180.073 177.584 -0.082 0.000 1.181 215 A CA 1.935 53.940 52.037 -0.054 0.000 0.623 215 A CB -0.842 18.128 19.000 -0.050 0.000 0.818 215 A HN 0.440 nan 8.150 nan 0.000 0.443 216 A N -0.399 122.365 122.820 -0.093 0.000 1.902 216 A HA -0.148 4.173 4.320 0.000 0.000 0.217 216 A C 2.253 179.761 177.584 -0.127 0.000 1.181 216 A CA 1.394 53.364 52.037 -0.112 0.000 0.623 216 A CB -0.455 18.469 19.000 -0.126 0.000 0.818 216 A HN 0.444 nan 8.150 nan 0.000 0.443 217 R N -0.415 119.997 120.500 -0.145 0.000 2.073 217 R HA -0.112 4.228 4.340 0.000 0.000 0.234 217 R C 2.447 178.656 176.300 -0.151 0.000 1.134 217 R CA 1.398 57.403 56.100 -0.159 0.000 0.952 217 R CB -1.011 29.182 30.300 -0.178 0.000 0.850 217 R HN 0.522 nan 8.270 nan 0.000 0.433 218 A N 1.170 123.906 122.820 -0.140 0.000 1.978 218 A HA -0.090 4.231 4.320 0.000 0.000 0.220 218 A C 2.172 179.688 177.584 -0.114 0.000 1.170 218 A CA 1.836 53.787 52.037 -0.143 0.000 0.636 218 A CB -0.351 18.582 19.000 -0.112 0.000 0.810 218 A HN 0.380 nan 8.150 nan 0.000 0.448 219 A N -2.259 120.502 122.820 -0.099 0.000 2.251 219 A HA 0.431 4.751 4.320 0.000 0.000 0.209 219 A C 1.754 179.291 177.584 -0.079 0.000 1.187 219 A CA 1.136 53.125 52.037 -0.080 0.000 0.823 219 A CB -0.721 18.233 19.000 -0.077 0.000 0.846 219 A HN 1.874 nan 8.150 nan 0.000 0.486 220 G N -1.979 106.763 108.800 -0.096 0.000 2.157 220 G HA2 0.095 4.055 3.960 0.000 0.000 0.248 220 G HA3 0.095 4.055 3.960 0.000 0.000 0.248 220 G C 0.382 175.224 174.900 -0.095 0.000 0.979 220 G CA 0.297 45.342 45.100 -0.091 0.000 0.650 220 G HN 1.547 nan 8.290 nan 0.000 0.529 221 A N -0.221 122.536 122.820 -0.106 0.000 2.302 221 A HA 0.750 5.070 4.320 0.000 0.000 0.285 221 A C 0.367 177.864 177.584 -0.145 0.000 1.105 221 A CA -0.104 51.863 52.037 -0.116 0.000 0.816 221 A CB 0.649 19.584 19.000 -0.107 0.000 1.067 221 A HN 0.448 nan 8.150 nan 0.000 0.489 222 E N -0.298 119.805 120.200 -0.162 0.000 2.314 222 E HA 0.538 4.888 4.350 0.000 0.000 0.262 222 E C -1.128 175.352 176.600 -0.200 0.000 1.093 222 E CA -0.491 55.796 56.400 -0.189 0.000 0.908 222 E CB 1.540 31.114 29.700 -0.209 0.000 1.091 222 E HN 0.347 nan 8.360 nan 0.000 0.425 223 V N 2.311 122.101 119.914 -0.207 0.000 2.623 223 V HA 0.228 4.348 4.120 0.000 0.000 0.304 223 V C -1.191 174.855 176.094 -0.080 0.000 1.054 223 V CA -0.814 61.379 62.300 -0.178 0.000 0.882 223 V CB 1.707 33.350 31.823 -0.299 0.000 1.002 223 V HN 0.407 nan 8.190 nan 0.000 0.424 224 L N 4.480 125.697 121.223 -0.011 0.000 2.280 224 L HA 0.867 5.207 4.340 0.000 0.000 0.287 224 L C 0.504 177.438 176.870 0.107 0.000 1.023 224 L CA 0.289 55.183 54.840 0.091 0.000 0.819 224 L CB 1.111 43.258 42.059 0.145 0.000 1.212 224 L HN 0.743 nan 8.230 nan 0.000 0.420 225 G N 4.660 113.575 108.800 0.192 0.000 2.332 225 G HA2 0.579 4.539 3.960 0.000 0.000 0.310 225 G HA3 0.579 4.539 3.960 0.000 0.000 0.310 225 G C -1.383 173.487 174.900 -0.049 0.000 1.123 225 G CA -0.380 44.754 45.100 0.056 0.000 0.873 225 G HN 0.485 nan 8.290 nan 0.000 0.460 226 V N 1.559 121.398 119.914 -0.124 0.000 2.482 226 V HA 0.414 4.535 4.120 0.000 0.000 0.295 226 V C 0.061 176.142 176.094 -0.021 0.000 1.026 226 V CA -0.876 61.392 62.300 -0.054 0.000 0.856 226 V CB 1.565 33.375 31.823 -0.021 0.000 1.001 226 V HN 0.701 nan 8.190 nan 0.000 0.424 227 S N 4.360 120.122 115.700 0.104 0.000 2.508 227 S HA 0.649 5.119 4.470 0.000 0.000 0.284 227 S C -0.457 174.360 174.600 0.362 0.000 1.192 227 S CA -0.352 57.981 58.200 0.222 0.000 1.070 227 S CB 1.275 64.581 63.200 0.177 0.000 1.004 227 S HN 0.596 nan 8.310 nan 0.000 0.493 228 L N 5.343 126.843 121.223 0.462 0.000 2.264 228 L HA 0.449 4.790 4.340 0.000 0.000 0.289 228 L C -0.644 176.302 176.870 0.127 0.000 1.044 228 L CA -0.318 54.641 54.840 0.198 0.000 0.807 228 L CB 0.987 43.016 42.059 -0.051 0.000 1.192 228 L HN 0.420 nan 8.230 nan 0.000 0.425 229 V N 5.062 125.019 119.914 0.071 0.000 2.400 229 V HA 0.034 4.154 4.120 0.000 0.000 0.263 229 V C 1.448 177.539 176.094 -0.006 0.000 1.026 229 V CA 0.792 63.115 62.300 0.039 0.000 1.077 229 V CB -0.195 31.642 31.823 0.023 0.000 1.054 229 V HN 0.997 nan 8.190 nan 0.000 0.477 230 T N 0.643 115.191 114.554 -0.010 0.000 3.081 230 T HA 0.098 4.449 4.350 0.000 0.000 0.255 230 T C 0.567 175.225 174.700 -0.069 0.000 1.113 230 T CA 0.232 62.301 62.100 -0.052 0.000 1.082 230 T CB -0.160 68.674 68.868 -0.057 0.000 0.939 230 T HN 0.761 nan 8.240 nan 0.000 0.506 231 N N 0.131 118.794 118.700 -0.062 0.000 3.265 231 N HA 0.186 4.926 4.740 0.000 0.000 0.235 231 N C -1.527 173.947 175.510 -0.060 0.000 1.343 231 N CA -0.845 52.157 53.050 -0.079 0.000 0.904 231 N CB 0.855 39.261 38.487 -0.135 0.000 1.492 231 N HN 0.077 nan 8.380 nan 0.000 0.504 232 L N 0.994 122.183 121.223 -0.056 0.000 2.397 232 L HA 0.439 4.779 4.340 0.000 0.000 0.271 232 L C 1.457 178.293 176.870 -0.056 0.000 1.148 232 L CA -0.520 54.294 54.840 -0.044 0.000 0.825 232 L CB 0.677 42.715 42.059 -0.035 0.000 1.117 232 L HN 0.804 nan 8.230 nan 0.000 0.456 233 A N 2.792 125.587 122.820 -0.041 0.000 2.429 233 A HA 0.435 4.755 4.320 0.000 0.000 0.242 233 A C 0.520 178.082 177.584 -0.037 0.000 1.088 233 A CA 0.060 52.072 52.037 -0.040 0.000 0.784 233 A CB 0.148 19.135 19.000 -0.023 0.000 1.038 233 A HN 0.852 nan 8.150 nan 0.000 0.501 234 A N -0.316 122.489 122.820 -0.025 0.000 2.546 234 A HA 0.473 4.793 4.320 0.000 0.000 0.243 234 A C 1.633 179.214 177.584 -0.005 0.000 1.063 234 A CA 0.801 52.831 52.037 -0.012 0.000 0.757 234 A CB -0.999 18.015 19.000 0.023 0.000 0.991 234 A HN 2.769 nan 8.150 nan 0.000 0.503 235 G N 1.537 110.333 108.800 -0.008 0.000 2.168 235 G HA2 -0.257 3.703 3.960 0.000 0.000 0.263 235 G HA3 -0.257 3.703 3.960 0.000 0.000 0.263 235 G C 0.655 175.550 174.900 -0.009 0.000 0.977 235 G CA 0.462 45.559 45.100 -0.005 0.000 0.659 235 G HN 0.611 nan 8.290 nan 0.000 0.533 236 I N 1.533 122.094 120.570 -0.014 0.000 2.235 236 I HA -0.039 4.132 4.170 0.000 0.000 0.241 236 I C 2.921 179.029 176.117 -0.014 0.000 1.085 236 I CA 2.566 63.858 61.300 -0.014 0.000 1.378 236 I CB -1.740 36.249 38.000 -0.017 0.000 1.076 236 I HN 0.464 nan 8.210 nan 0.000 0.415 237 T N -2.023 112.520 114.554 -0.019 0.000 3.081 237 T HA 0.265 4.615 4.350 0.000 0.000 0.255 237 T C 1.652 176.343 174.700 -0.015 0.000 1.113 237 T CA 0.748 62.837 62.100 -0.018 0.000 1.082 237 T CB 0.260 69.114 68.868 -0.023 0.000 0.939 237 T HN 0.505 nan 8.240 nan 0.000 0.506 238 G N 1.111 109.903 108.800 -0.014 0.000 2.234 238 G HA2 -0.230 3.730 3.960 0.000 0.000 0.260 238 G HA3 -0.230 3.730 3.960 0.000 0.000 0.260 238 G C -0.055 174.839 174.900 -0.011 0.000 0.987 238 G CA 0.099 45.193 45.100 -0.010 0.000 0.625 238 G HN 0.581 nan 8.290 nan 0.000 0.532 239 E N 1.643 121.832 120.200 -0.017 0.000 2.354 239 E HA 0.414 4.764 4.350 0.000 0.000 0.269 239 E C -1.969 174.618 176.600 -0.022 0.000 1.036 239 E CA -1.703 54.685 56.400 -0.019 0.000 0.876 239 E CB 0.454 30.139 29.700 -0.025 0.000 1.009 239 E HN 0.221 nan 8.360 nan 0.000 0.416 240 P HA 0.031 nan 4.420 nan 0.000 0.265 240 P C -0.290 176.985 177.300 -0.041 0.000 1.193 240 P CA 0.223 63.317 63.100 -0.010 0.000 0.765 240 P CB 0.359 32.063 31.700 0.007 0.000 0.823 241 L N 1.542 122.723 121.223 -0.071 0.000 2.399 241 L HA 0.548 4.888 4.340 0.000 0.000 0.266 241 L C 0.748 177.567 176.870 -0.086 0.000 1.114 241 L CA -0.333 54.395 54.840 -0.187 0.000 0.804 241 L CB 0.815 42.595 42.059 -0.465 0.000 1.146 241 L HN 0.459 nan 8.230 nan 0.000 0.451 242 S N -1.845 113.801 115.700 -0.089 0.000 2.540 242 S HA 0.240 4.711 4.470 0.000 0.000 0.275 242 S C 0.350 175.019 174.600 0.115 0.000 1.123 242 S CA -0.766 57.483 58.200 0.082 0.000 0.907 242 S CB 1.545 64.784 63.200 0.064 0.000 1.081 242 S HN 0.737 nan 8.310 nan 0.000 0.476 243 H N 2.749 121.938 119.070 0.198 0.000 2.353 243 H HA -0.068 4.488 4.556 0.000 0.000 0.298 243 H C 2.111 177.487 175.328 0.079 0.000 1.103 243 H CA 2.823 58.974 56.048 0.172 0.000 1.293 243 H CB -0.331 29.508 29.762 0.128 0.000 1.372 243 H HN 0.838 nan 8.280 nan 0.000 0.501 244 A N 0.476 123.386 122.820 0.150 0.000 1.930 244 A HA -0.171 4.149 4.320 0.000 0.000 0.217 244 A C 2.341 179.926 177.584 0.001 0.000 1.175 244 A CA 1.596 53.679 52.037 0.077 0.000 0.627 244 A CB -0.449 18.599 19.000 0.080 0.000 0.815 244 A HN 0.572 nan 8.150 nan 0.000 0.443 245 E N 0.260 120.450 120.200 -0.017 0.000 2.110 245 E HA -0.129 4.221 4.350 0.000 0.000 0.193 245 E C 2.035 178.584 176.600 -0.084 0.000 0.988 245 E CA 1.523 57.892 56.400 -0.051 0.000 0.804 245 E CB -0.167 29.495 29.700 -0.063 0.000 0.745 245 E HN 0.342 nan 8.360 nan 0.000 0.458 246 V N 1.382 121.224 119.914 -0.119 0.000 2.358 246 V HA -0.253 3.867 4.120 0.000 0.000 0.246 246 V C 2.609 178.614 176.094 -0.148 0.000 1.047 246 V CA 1.375 63.583 62.300 -0.153 0.000 1.035 246 V CB -0.459 31.243 31.823 -0.202 0.000 0.658 246 V HN 0.260 nan 8.190 nan 0.000 0.452 247 L N -0.042 121.084 121.223 -0.161 0.000 2.093 247 L HA -0.111 4.229 4.340 0.000 0.000 0.208 247 L C 2.711 179.546 176.870 -0.059 0.000 1.085 247 L CA 1.370 56.157 54.840 -0.089 0.000 0.755 247 L CB -0.834 41.212 42.059 -0.023 0.000 0.904 247 L HN 0.354 nan 8.230 nan 0.000 0.435 248 A N 0.368 123.156 122.820 -0.053 0.000 1.855 248 A HA -0.150 4.170 4.320 0.000 0.000 0.215 248 A C 2.587 180.130 177.584 -0.069 0.000 1.191 248 A CA 1.705 53.714 52.037 -0.047 0.000 0.613 248 A CB -0.799 18.179 19.000 -0.037 0.000 0.829 248 A HN 0.362 nan 8.150 nan 0.000 0.442 249 A N -0.430 122.341 122.820 -0.081 0.000 1.908 249 A HA 0.045 4.365 4.320 0.000 0.000 0.218 249 A C 2.450 179.952 177.584 -0.137 0.000 1.181 249 A CA 2.197 54.176 52.037 -0.097 0.000 0.627 249 A CB -1.540 17.405 19.000 -0.093 0.000 0.818 249 A HN 0.799 nan 8.150 nan 0.000 0.445 250 G N -0.510 108.200 108.800 -0.151 0.000 2.459 250 G HA2 -0.064 3.897 3.960 0.000 0.000 0.217 250 G HA3 -0.064 3.897 3.960 0.000 0.000 0.217 250 G C 1.814 176.608 174.900 -0.177 0.000 1.183 250 G CA 1.807 46.779 45.100 -0.214 0.000 0.776 250 G HN 0.893 nan 8.290 nan 0.000 0.552 251 A N 1.304 124.061 122.820 -0.105 0.000 1.892 251 A HA 0.107 4.428 4.320 0.000 0.000 0.218 251 A C 2.872 180.403 177.584 -0.088 0.000 1.188 251 A CA 2.776 54.766 52.037 -0.077 0.000 0.631 251 A CB -1.030 17.943 19.000 -0.044 0.000 0.822 251 A HN 0.999 nan 8.150 nan 0.000 0.447 252 A N -0.669 122.097 122.820 -0.090 0.000 1.917 252 A HA -0.091 4.229 4.320 0.000 0.000 0.219 252 A C 2.208 179.732 177.584 -0.100 0.000 1.182 252 A CA 2.203 54.190 52.037 -0.082 0.000 0.633 252 A CB -0.691 18.264 19.000 -0.075 0.000 0.819 252 A HN 0.566 nan 8.150 nan 0.000 0.448 253 S N -0.516 115.096 115.700 -0.147 0.000 2.556 253 S HA 0.430 4.900 4.470 0.000 0.000 0.216 253 S C 1.812 176.289 174.600 -0.205 0.000 0.970 253 S CA 0.397 58.492 58.200 -0.175 0.000 0.912 253 S CB 0.153 63.217 63.200 -0.227 0.000 0.790 253 S HN 0.760 nan 8.310 nan 0.000 0.504 254 A N 2.515 125.228 122.820 -0.179 0.000 1.873 254 A HA -0.185 4.135 4.320 0.000 0.000 0.218 254 A C 2.311 179.835 177.584 -0.099 0.000 1.193 254 A CA 2.450 54.393 52.037 -0.158 0.000 0.629 254 A CB -1.596 17.347 19.000 -0.094 0.000 0.826 254 A HN 0.480 nan 8.150 nan 0.000 0.447 255 T N -0.582 113.931 114.554 -0.068 0.000 2.708 255 T HA -0.167 4.183 4.350 0.000 0.000 0.266 255 T C 2.079 176.757 174.700 -0.036 0.000 1.037 255 T CA 1.325 63.402 62.100 -0.038 0.000 1.146 255 T CB -0.305 68.545 68.868 -0.030 0.000 0.865 255 T HN 0.489 nan 8.240 nan 0.000 0.435 256 R N 0.609 121.074 120.500 -0.057 0.000 2.081 256 R HA -0.055 4.286 4.340 0.000 0.000 0.235 256 R C 2.275 178.554 176.300 -0.036 0.000 1.131 256 R CA 1.289 57.362 56.100 -0.046 0.000 0.960 256 R CB -0.375 29.890 30.300 -0.059 0.000 0.856 256 R HN 0.294 nan 8.270 nan 0.000 0.436 257 M N -0.385 119.160 119.600 -0.092 0.000 2.117 257 M HA -0.057 4.423 4.480 0.000 0.000 0.262 257 M C 2.369 178.747 176.300 0.129 0.000 1.065 257 M CA 1.722 56.983 55.300 -0.065 0.000 1.114 257 M CB -1.491 30.808 32.600 -0.500 0.000 1.361 257 M HN 0.295 nan 8.290 nan 0.000 0.408 258 G N -0.315 108.535 108.800 0.084 0.000 2.402 258 G HA2 -0.036 3.924 3.960 0.000 0.000 0.216 258 G HA3 -0.036 3.924 3.960 0.000 0.000 0.216 258 G C 1.668 176.611 174.900 0.072 0.000 1.162 258 G CA 1.131 46.299 45.100 0.113 0.000 0.777 258 G HN 0.537 nan 8.290 nan 0.000 0.539 259 A N 0.445 123.289 122.820 0.039 0.000 1.902 259 A HA 0.045 4.365 4.320 0.000 0.000 0.217 259 A C 2.357 179.955 177.584 0.024 0.000 1.181 259 A CA 1.710 53.760 52.037 0.022 0.000 0.623 259 A CB -0.475 18.530 19.000 0.009 0.000 0.818 259 A HN 0.432 nan 8.150 nan 0.000 0.443 260 L N -0.021 121.226 121.223 0.041 0.000 1.994 260 L HA -0.139 4.201 4.340 0.000 0.000 0.208 260 L C 2.349 179.244 176.870 0.041 0.000 1.071 260 L CA 1.785 56.653 54.840 0.048 0.000 0.745 260 L CB -0.568 41.538 42.059 0.079 0.000 0.892 260 L HN 0.422 nan 8.230 nan 0.000 0.431 261 L N -0.588 120.687 121.223 0.086 0.000 2.013 261 L HA -0.282 4.058 4.340 0.000 0.000 0.212 261 L C 2.680 179.524 176.870 -0.044 0.000 1.073 261 L CA 1.491 56.352 54.840 0.035 0.000 0.753 261 L CB -1.114 41.002 42.059 0.095 0.000 0.890 261 L HN 0.450 nan 8.230 nan 0.000 0.432 262 A N -0.002 122.810 122.820 -0.013 0.000 1.858 262 A HA -0.299 4.021 4.320 0.000 0.000 0.216 262 A C 1.978 179.524 177.584 -0.063 0.000 1.190 262 A CA 2.160 54.177 52.037 -0.033 0.000 0.617 262 A CB -0.751 18.246 19.000 -0.005 0.000 0.827 262 A HN 0.463 nan 8.150 nan 0.000 0.443 263 D N -0.714 119.659 120.400 -0.044 0.000 2.123 263 D HA -0.122 4.518 4.640 0.000 0.000 0.196 263 D C 1.762 178.006 176.300 -0.093 0.000 0.992 263 D CA 1.522 55.494 54.000 -0.048 0.000 0.833 263 D CB -0.056 40.731 40.800 -0.021 0.000 0.954 263 D HN 0.138 nan 8.370 nan 0.000 0.455 264 V N 0.356 120.192 119.914 -0.131 0.000 2.358 264 V HA -0.190 3.930 4.120 0.000 0.000 0.246 264 V C 2.471 178.207 176.094 -0.596 0.000 1.047 264 V CA 1.347 63.513 62.300 -0.223 0.000 1.035 264 V CB -0.376 31.351 31.823 -0.160 0.000 0.658 264 V HN 0.315 nan 8.190 nan 0.000 0.452 265 I N 0.459 120.612 120.570 -0.695 0.000 2.394 265 I HA -0.170 4.000 4.170 0.000 0.000 0.251 265 I C 2.594 178.475 176.117 -0.392 0.000 1.136 265 I CA 1.175 61.845 61.300 -1.050 0.000 1.425 265 I CB -0.524 37.172 38.000 -0.505 0.000 1.079 265 I HN 0.265 nan 8.210 nan 0.000 0.425 266 A N 1.117 123.849 122.820 -0.146 0.000 2.024 266 A HA -0.199 4.121 4.320 0.000 0.000 0.220 266 A C 2.301 179.923 177.584 0.062 0.000 1.164 266 A CA 1.530 53.578 52.037 0.019 0.000 0.643 266 A CB -0.512 18.477 19.000 -0.018 0.000 0.806 266 A HN 0.408 nan 8.150 nan 0.000 0.451 267 R N -1.845 118.657 120.500 0.003 0.000 2.276 267 R HA 0.167 4.508 4.340 0.000 0.000 0.196 267 R C -0.013 176.450 176.300 0.271 0.000 0.961 267 R CA -0.357 55.804 56.100 0.101 0.000 1.024 267 R CB -0.110 30.231 30.300 0.068 0.000 0.940 267 R HN 0.389 nan 8.270 nan 0.000 0.480 268 F N 0.000 120.027 119.950 0.129 0.000 2.286 268 F HA 0.000 4.527 4.527 0.000 0.000 0.279 268 F CA 0.000 58.052 58.000 0.087 0.000 1.383 268 F CB 0.000 38.894 39.000 -0.177 0.000 1.145 268 F HN 0.000 nan 8.300 nan 0.000 0.574