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 1u9z_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIVVSGSQSQ NLAFKVAKLL NTKLTRVEYK RFPDNEIYVR IVDEINDDEA DATA SEQUENCE VIINTQKNQN DAIVETILLC DALRDEGVKK ITLVAPYLAY ARQDKKFNPG DATA SEQUENCE EAISIRALAK IYSNIVDKLI TINPHETHIK DFFTIPFIYG DAVPKLAEYV DATA SEQUENCE KDKLNDPIVL APDKGALEFA KTASKILNAE YDYLEXXXXX XXXXXIAPKT DATA SEQUENCE LDAKDRDVFI VDDIISTGGT MATAVKLLKE QGAKKIIAAC VHPVLIGDAL DATA SEQUENCE NKLYSAGVEE VVGTDTYLSE VSKVSVAEVI VDLL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 I N -0.723 119.846 120.570 -0.001 0.000 2.693 2 I HA 0.902 5.072 4.170 -0.000 0.000 0.303 2 I C -1.012 175.106 176.117 0.003 0.000 1.025 2 I CA -1.194 60.108 61.300 0.003 0.000 1.086 2 I CB 2.055 40.059 38.000 0.007 0.000 1.268 2 I HN 0.439 nan 8.210 nan 0.000 0.440 3 V N 5.460 125.377 119.914 0.006 0.000 2.398 3 V HA 0.379 4.499 4.120 -0.000 0.000 0.286 3 V C 0.086 176.189 176.094 0.015 0.000 1.026 3 V CA -0.608 61.696 62.300 0.007 0.000 0.868 3 V CB 1.511 33.338 31.823 0.006 0.000 0.982 3 V HN 0.562 nan 8.190 nan 0.000 0.443 4 V N 3.920 123.841 119.914 0.012 0.000 2.398 4 V HA 0.360 4.480 4.120 -0.000 0.000 0.286 4 V C 0.403 176.504 176.094 0.011 0.000 1.026 4 V CA -0.280 62.028 62.300 0.014 0.000 0.868 4 V CB 1.894 33.724 31.823 0.012 0.000 0.982 4 V HN 0.897 nan 8.190 nan 0.000 0.443 5 S N 3.457 119.165 115.700 0.012 0.000 2.523 5 S HA 0.527 4.997 4.470 -0.000 0.000 0.275 5 S C 0.621 175.209 174.600 -0.021 0.000 1.281 5 S CA -0.185 58.016 58.200 0.001 0.000 1.050 5 S CB 1.236 64.438 63.200 0.003 0.000 0.937 5 S HN 1.010 nan 8.310 nan 0.000 0.492 6 G N 1.254 110.033 108.800 -0.036 0.000 2.547 6 G HA2 0.341 4.300 3.960 -0.000 0.000 0.291 6 G HA3 0.341 4.300 3.960 -0.000 0.000 0.291 6 G C 1.038 175.850 174.900 -0.146 0.000 1.211 6 G CA -0.270 44.792 45.100 -0.063 0.000 0.950 6 G HN 0.721 nan 8.290 nan 0.000 0.504 7 S N -1.177 114.353 115.700 -0.283 0.000 2.428 7 S HA -0.114 4.356 4.470 -0.000 0.000 0.230 7 S C 1.687 176.102 174.600 -0.308 0.000 1.014 7 S CA 1.068 58.970 58.200 -0.495 0.000 0.957 7 S CB -0.127 62.331 63.200 -1.236 0.000 0.784 7 S HN 0.630 nan 8.310 nan 0.000 0.499 8 Q N 0.542 120.218 119.800 -0.207 0.000 2.403 8 Q HA 0.307 4.647 4.340 -0.000 0.000 0.203 8 Q C 0.126 176.067 176.000 -0.098 0.000 0.932 8 Q CA 0.187 55.904 55.803 -0.144 0.000 0.945 8 Q CB 0.355 29.023 28.738 -0.116 0.000 1.045 8 Q HN 0.451 nan 8.270 nan 0.000 0.511 9 S N 0.081 115.735 115.700 -0.077 0.000 2.825 9 S HA 0.135 4.605 4.470 -0.000 0.000 0.242 9 S C 0.553 175.140 174.600 -0.023 0.000 0.980 9 S CA -0.292 57.885 58.200 -0.038 0.000 1.107 9 S CB 0.498 63.688 63.200 -0.016 0.000 1.172 9 S HN 0.260 nan 8.310 nan 0.000 0.483 10 Q N 1.801 121.575 119.800 -0.042 0.000 2.135 10 Q HA -0.118 4.222 4.340 -0.000 0.000 0.204 10 Q C 2.099 178.114 176.000 0.025 0.000 0.981 10 Q CA 1.174 56.963 55.803 -0.023 0.000 0.856 10 Q CB -0.101 28.603 28.738 -0.057 0.000 0.902 10 Q HN 0.532 nan 8.270 nan 0.000 0.425 11 N N 0.453 119.169 118.700 0.026 0.000 2.333 11 N HA -0.113 4.627 4.740 -0.000 0.000 0.178 11 N C 1.755 177.349 175.510 0.141 0.000 1.018 11 N CA 0.391 53.495 53.050 0.089 0.000 0.882 11 N CB 0.196 38.713 38.487 0.050 0.000 0.984 11 N HN 0.178 nan 8.380 nan 0.000 0.434 12 L N 1.539 122.806 121.223 0.073 0.000 2.109 12 L HA 0.127 4.467 4.340 -0.000 0.000 0.207 12 L C 2.354 179.257 176.870 0.055 0.000 1.086 12 L CA 1.547 56.419 54.840 0.054 0.000 0.760 12 L CB -0.925 41.150 42.059 0.027 0.000 0.910 12 L HN 0.145 nan 8.230 nan 0.000 0.437 13 A N -0.815 122.044 122.820 0.065 0.000 1.933 13 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 13 A C 2.246 179.888 177.584 0.097 0.000 1.175 13 A CA 1.805 53.878 52.037 0.059 0.000 0.628 13 A CB -1.136 17.895 19.000 0.052 0.000 0.814 13 A HN 0.550 nan 8.150 nan 0.000 0.444 14 F N 0.806 120.746 119.950 -0.017 0.000 2.102 14 F HA -0.117 4.410 4.527 -0.000 0.000 0.298 14 F C 2.091 177.884 175.800 -0.012 0.000 1.105 14 F CA 2.086 60.078 58.000 -0.014 0.000 1.239 14 F CB -0.298 38.694 39.000 -0.013 0.000 0.991 14 F HN 0.116 nan 8.300 nan 0.000 0.474 15 K N -0.085 120.250 120.400 -0.109 0.000 2.057 15 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 15 K C 2.079 178.568 176.600 -0.186 0.000 1.049 15 K CA 1.607 57.762 56.287 -0.220 0.000 0.931 15 K CB -0.585 31.887 32.500 -0.047 0.000 0.714 15 K HN 0.211 nan 8.250 nan 0.000 0.440 16 V N 1.267 121.122 119.914 -0.098 0.000 2.307 16 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 16 V C 2.296 178.332 176.094 -0.097 0.000 1.045 16 V CA 2.045 64.298 62.300 -0.078 0.000 1.024 16 V CB -0.566 31.233 31.823 -0.041 0.000 0.651 16 V HN 0.364 nan 8.190 nan 0.000 0.449 17 A N -0.755 122.007 122.820 -0.098 0.000 2.019 17 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 17 A C 2.279 179.778 177.584 -0.143 0.000 1.164 17 A CA 2.027 54.012 52.037 -0.088 0.000 0.644 17 A CB -0.396 18.582 19.000 -0.037 0.000 0.805 17 A HN 0.530 nan 8.150 nan 0.000 0.449 18 K N -0.390 119.854 120.400 -0.261 0.000 2.031 18 K HA 0.069 4.389 4.320 -0.000 0.000 0.205 18 K C 1.815 178.311 176.600 -0.173 0.000 1.049 18 K CA 1.013 57.125 56.287 -0.291 0.000 0.939 18 K CB -0.261 31.936 32.500 -0.505 0.000 0.717 18 K HN 0.460 nan 8.250 nan 0.000 0.438 19 L N 0.801 121.933 121.223 -0.152 0.000 2.083 19 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 19 L C 1.946 178.770 176.870 -0.077 0.000 1.083 19 L CA 1.007 55.787 54.840 -0.100 0.000 0.752 19 L CB -0.246 41.762 42.059 -0.084 0.000 0.899 19 L HN 0.240 nan 8.230 nan 0.000 0.433 20 L N -0.233 120.944 121.223 -0.075 0.000 2.610 20 L HA -0.023 4.317 4.340 -0.000 0.000 0.232 20 L C 0.539 177.379 176.870 -0.050 0.000 1.149 20 L CA -0.049 54.758 54.840 -0.055 0.000 0.872 20 L CB -0.685 41.345 42.059 -0.048 0.000 0.992 20 L HN 0.440 nan 8.230 nan 0.000 0.447 21 N N 0.577 119.240 118.700 -0.062 0.000 2.714 21 N HA -0.174 4.566 4.740 -0.000 0.000 0.253 21 N C -0.640 174.849 175.510 -0.036 0.000 1.024 21 N CA 0.955 53.975 53.050 -0.050 0.000 0.726 21 N CB -0.674 37.790 38.487 -0.038 0.000 0.908 21 N HN 0.216 nan 8.380 nan 0.000 0.542 22 T N 0.451 114.982 114.554 -0.038 0.000 2.906 22 T HA 0.365 4.715 4.350 -0.000 0.000 0.295 22 T C -0.405 174.291 174.700 -0.007 0.000 1.075 22 T CA -0.838 61.250 62.100 -0.019 0.000 1.005 22 T CB 1.794 70.652 68.868 -0.017 0.000 1.136 22 T HN 0.304 nan 8.240 nan 0.000 0.498 23 K N 1.534 121.940 120.400 0.010 0.000 2.205 23 K HA 0.460 4.780 4.320 -0.000 0.000 0.279 23 K C -0.678 175.947 176.600 0.042 0.000 1.027 23 K CA -0.724 55.583 56.287 0.032 0.000 0.932 23 K CB 0.603 33.121 32.500 0.031 0.000 1.032 23 K HN 0.326 nan 8.250 nan 0.000 0.466 24 L N 3.912 125.180 121.223 0.075 0.000 2.418 24 L HA 0.101 4.441 4.340 -0.000 0.000 0.274 24 L C -0.450 176.453 176.870 0.054 0.000 1.135 24 L CA 0.747 55.635 54.840 0.079 0.000 0.870 24 L CB 0.819 42.964 42.059 0.144 0.000 1.154 24 L HN 0.628 nan 8.230 nan 0.000 0.462 25 T N 5.329 119.905 114.554 0.038 0.000 2.761 25 T HA 0.073 4.423 4.350 -0.000 0.000 0.287 25 T C 0.404 175.121 174.700 0.028 0.000 0.931 25 T CA -0.189 61.928 62.100 0.028 0.000 1.164 25 T CB -0.298 68.583 68.868 0.021 0.000 0.876 25 T HN 0.456 nan 8.240 nan 0.000 0.534 26 R N 3.595 124.111 120.500 0.027 0.000 2.480 26 R HA 0.175 4.515 4.340 -0.000 0.000 0.303 26 R C -1.067 175.247 176.300 0.023 0.000 0.985 26 R CA 0.266 56.381 56.100 0.025 0.000 1.051 26 R CB -0.099 30.215 30.300 0.023 0.000 0.935 26 R HN 0.408 nan 8.270 nan 0.000 0.410 27 V N 5.033 124.963 119.914 0.026 0.000 2.483 27 V HA 0.253 4.373 4.120 -0.000 0.000 0.297 27 V C -0.086 176.038 176.094 0.050 0.000 1.027 27 V CA -0.813 61.503 62.300 0.027 0.000 0.855 27 V CB 1.489 33.326 31.823 0.023 0.000 0.995 27 V HN 0.813 nan 8.190 nan 0.000 0.424 28 E N 3.364 123.594 120.200 0.049 0.000 2.289 28 E HA 0.400 4.750 4.350 -0.000 0.000 0.278 28 E C -1.723 174.954 176.600 0.128 0.000 1.032 28 E CA -0.375 56.080 56.400 0.091 0.000 0.854 28 E CB 1.061 30.826 29.700 0.108 0.000 1.046 28 E HN 0.671 nan 8.360 nan 0.000 0.409 29 Y N 4.373 124.688 120.300 0.025 0.000 2.433 29 Y HA 0.383 4.933 4.550 -0.000 0.000 0.337 29 Y C -1.323 174.600 175.900 0.038 0.000 1.026 29 Y CA -0.647 57.466 58.100 0.021 0.000 1.037 29 Y CB 1.017 39.473 38.460 -0.006 0.000 1.245 29 Y HN 0.544 nan 8.280 nan 0.000 0.443 30 K N 4.100 124.130 120.400 -0.616 0.000 2.571 30 K HA 0.654 4.973 4.320 -0.000 0.000 0.289 30 K C -1.830 174.361 176.600 -0.681 0.000 1.028 30 K CA -1.306 54.656 56.287 -0.543 0.000 0.895 30 K CB 1.659 33.975 32.500 -0.307 0.000 1.534 30 K HN 0.527 nan 8.250 nan 0.000 0.421 31 R N 1.102 121.323 120.500 -0.464 0.000 2.494 31 R HA 0.410 4.750 4.340 -0.000 0.000 0.305 31 R C -0.710 175.420 176.300 -0.283 0.000 0.959 31 R CA -0.685 55.220 56.100 -0.325 0.000 0.864 31 R CB 0.827 31.035 30.300 -0.154 0.000 1.159 31 R HN 0.496 nan 8.270 nan 0.000 0.446 32 F N 2.606 122.503 119.950 -0.088 0.000 2.426 32 F HA 0.135 4.662 4.527 -0.000 0.000 0.309 32 F C -0.717 175.048 175.800 -0.059 0.000 1.246 32 F CA -1.332 56.617 58.000 -0.084 0.000 1.229 32 F CB 0.121 39.082 39.000 -0.065 0.000 1.255 32 F HN 0.370 nan 8.300 nan 0.000 0.558 33 P HA -0.205 nan 4.420 nan 0.000 0.216 33 P C 0.628 177.968 177.300 0.067 0.000 1.150 33 P CA 1.719 64.867 63.100 0.080 0.000 0.843 33 P CB -0.088 31.647 31.700 0.059 0.000 0.787 34 D N -2.899 117.551 120.400 0.083 0.000 2.363 34 D HA -0.054 4.586 4.640 -0.000 0.000 0.226 34 D C 0.597 176.937 176.300 0.066 0.000 1.020 34 D CA 0.188 54.222 54.000 0.057 0.000 0.892 34 D CB -1.050 39.772 40.800 0.036 0.000 0.900 34 D HN 0.066 nan 8.370 nan 0.000 0.531 35 N N -0.658 118.092 118.700 0.084 0.000 3.016 35 N HA -0.184 4.556 4.740 -0.000 0.000 0.223 35 N C -1.031 174.529 175.510 0.084 0.000 0.922 35 N CA 0.640 53.729 53.050 0.065 0.000 0.998 35 N CB -1.215 37.302 38.487 0.050 0.000 1.064 35 N HN 0.415 nan 8.380 nan 0.000 0.566 36 E N 0.659 120.948 120.200 0.148 0.000 2.383 36 E HA 0.196 4.546 4.350 -0.000 0.000 0.264 36 E C 0.427 177.118 176.600 0.151 0.000 1.050 36 E CA -0.082 56.425 56.400 0.178 0.000 0.896 36 E CB 0.838 30.681 29.700 0.238 0.000 0.982 36 E HN 0.266 nan 8.360 nan 0.000 0.424 37 I N 2.452 123.086 120.570 0.106 0.000 2.519 37 I HA 0.064 4.234 4.170 -0.000 0.000 0.287 37 I C -0.435 175.713 176.117 0.053 0.000 1.047 37 I CA -0.149 61.154 61.300 0.005 0.000 1.381 37 I CB 0.285 38.331 38.000 0.077 0.000 1.417 37 I HN 0.474 nan 8.210 nan 0.000 0.540 38 Y N 6.979 127.102 120.300 -0.296 0.000 2.329 38 Y HA 0.573 5.123 4.550 -0.000 0.000 0.328 38 Y C -0.860 174.938 175.900 -0.170 0.000 0.992 38 Y CA -0.900 57.052 58.100 -0.247 0.000 1.151 38 Y CB 1.354 39.444 38.460 -0.615 0.000 1.150 38 Y HN 0.299 nan 8.280 nan 0.000 0.450 39 V N 4.340 123.922 119.914 -0.554 0.000 2.769 39 V HA 0.808 4.928 4.120 -0.000 0.000 0.312 39 V C -1.131 174.595 176.094 -0.613 0.000 1.061 39 V CA -1.007 61.051 62.300 -0.404 0.000 0.931 39 V CB 1.916 33.672 31.823 -0.110 0.000 1.010 39 V HN 0.898 nan 8.190 nan 0.000 0.433 40 R N 3.896 124.170 120.500 -0.376 0.000 2.535 40 R HA 0.571 4.911 4.340 -0.000 0.000 0.274 40 R C -1.659 174.591 176.300 -0.083 0.000 1.090 40 R CA -0.773 55.179 56.100 -0.247 0.000 0.930 40 R CB 1.815 31.983 30.300 -0.221 0.000 1.223 40 R HN 0.783 nan 8.270 nan 0.000 0.441 41 I N 6.245 126.786 120.570 -0.049 0.000 2.347 41 I HA 0.050 4.220 4.170 -0.000 0.000 0.294 41 I C 1.388 177.506 176.117 0.002 0.000 1.090 41 I CA 0.022 61.314 61.300 -0.014 0.000 1.314 41 I CB 0.967 38.962 38.000 -0.008 0.000 1.423 41 I HN 0.602 nan 8.210 nan 0.000 0.503 42 V N 5.236 125.158 119.914 0.013 0.000 2.283 42 V HA -0.136 3.984 4.120 -0.000 0.000 0.243 42 V C 0.930 177.036 176.094 0.020 0.000 1.039 42 V CA 1.347 63.661 62.300 0.023 0.000 1.016 42 V CB -0.392 31.448 31.823 0.029 0.000 0.650 42 V HN 0.648 nan 8.190 nan 0.000 0.449 43 D N 0.459 120.870 120.400 0.018 0.000 2.360 43 D HA 0.172 4.812 4.640 -0.000 0.000 0.242 43 D C 0.285 176.593 176.300 0.015 0.000 1.184 43 D CA -0.058 53.952 54.000 0.017 0.000 0.930 43 D CB 0.381 41.192 40.800 0.018 0.000 1.161 43 D HN 0.332 nan 8.370 nan 0.000 0.447 44 E N 0.569 120.777 120.200 0.014 0.000 2.313 44 E HA 0.260 4.610 4.350 -0.000 0.000 0.276 44 E C -0.139 176.468 176.600 0.011 0.000 1.031 44 E CA -0.198 56.209 56.400 0.012 0.000 0.857 44 E CB 1.322 31.029 29.700 0.012 0.000 1.040 44 E HN 0.291 nan 8.360 nan 0.000 0.408 45 I N 4.109 124.685 120.570 0.010 0.000 2.412 45 I HA 0.071 4.241 4.170 -0.000 0.000 0.279 45 I C 0.918 177.040 176.117 0.009 0.000 1.063 45 I CA -0.419 60.886 61.300 0.009 0.000 1.193 45 I CB 0.335 38.340 38.000 0.009 0.000 1.370 45 I HN 0.314 nan 8.210 nan 0.000 0.479 46 N N 3.024 121.729 118.700 0.008 0.000 2.148 46 N HA -0.075 4.665 4.740 -0.000 0.000 0.186 46 N C 0.753 176.267 175.510 0.006 0.000 1.031 46 N CA 0.687 53.741 53.050 0.007 0.000 0.848 46 N CB -0.081 38.410 38.487 0.007 0.000 1.005 46 N HN 0.542 nan 8.380 nan 0.000 0.427 47 D N 1.926 122.330 120.400 0.006 0.000 2.443 47 D HA -0.092 4.548 4.640 -0.000 0.000 0.234 47 D C -0.158 176.146 176.300 0.006 0.000 1.172 47 D CA 0.340 54.343 54.000 0.005 0.000 0.878 47 D CB 0.601 41.404 40.800 0.004 0.000 1.204 47 D HN 0.257 nan 8.370 nan 0.000 0.453 48 D N 1.289 121.693 120.400 0.006 0.000 2.501 48 D HA 0.090 4.730 4.640 -0.000 0.000 0.226 48 D C -0.108 176.197 176.300 0.007 0.000 1.198 48 D CA -0.214 53.790 54.000 0.007 0.000 0.830 48 D CB -0.007 40.798 40.800 0.008 0.000 1.014 48 D HN 0.344 nan 8.370 nan 0.000 0.496 49 E N 0.372 120.575 120.200 0.005 0.000 2.283 49 E HA 0.577 4.927 4.350 -0.000 0.000 0.258 49 E C -1.548 175.054 176.600 0.003 0.000 0.893 49 E CA -0.674 55.729 56.400 0.004 0.000 0.798 49 E CB 1.767 31.468 29.700 0.001 0.000 1.242 49 E HN 0.207 nan 8.360 nan 0.000 0.414 50 A N 3.013 125.836 122.820 0.005 0.000 2.356 50 A HA 0.714 5.034 4.320 -0.000 0.000 0.323 50 A C -0.953 176.632 177.584 0.002 0.000 1.119 50 A CA -0.588 51.452 52.037 0.005 0.000 0.790 50 A CB 1.650 20.655 19.000 0.009 0.000 1.273 50 A HN 0.323 nan 8.150 nan 0.000 0.452 51 V N 2.710 122.624 119.914 -0.001 0.000 2.407 51 V HA 0.341 4.461 4.120 -0.000 0.000 0.291 51 V C -0.490 175.602 176.094 -0.003 0.000 1.018 51 V CA -0.095 62.201 62.300 -0.007 0.000 0.842 51 V CB 1.144 32.958 31.823 -0.015 0.000 0.996 51 V HN 0.715 nan 8.190 nan 0.000 0.426 52 I N 5.957 126.526 120.570 -0.001 0.000 2.315 52 I HA 0.449 4.619 4.170 -0.000 0.000 0.291 52 I C -0.425 175.689 176.117 -0.004 0.000 1.006 52 I CA -0.214 61.088 61.300 0.004 0.000 1.265 52 I CB 1.314 39.323 38.000 0.016 0.000 1.387 52 I HN 0.445 nan 8.210 nan 0.000 0.475 53 I N 6.440 127.009 120.570 -0.003 0.000 2.390 53 I HA 0.296 4.466 4.170 -0.000 0.000 0.283 53 I C -0.548 175.566 176.117 -0.005 0.000 1.016 53 I CA -0.252 61.044 61.300 -0.006 0.000 1.151 53 I CB 1.069 39.067 38.000 -0.003 0.000 1.293 53 I HN 0.532 nan 8.210 nan 0.000 0.458 54 N N 3.837 122.536 118.700 -0.001 0.000 2.599 54 N HA 0.161 4.901 4.740 -0.000 0.000 0.283 54 N C -0.628 174.894 175.510 0.019 0.000 1.160 54 N CA -0.220 52.829 53.050 -0.001 0.000 0.869 54 N CB 1.544 40.032 38.487 0.003 0.000 1.448 54 N HN 0.436 nan 8.380 nan 0.000 0.535 55 T N 1.137 115.704 114.554 0.022 0.000 2.813 55 T HA 0.183 4.533 4.350 -0.000 0.000 0.297 55 T C -0.065 174.683 174.700 0.079 0.000 1.036 55 T CA 0.137 62.278 62.100 0.068 0.000 1.044 55 T CB 0.364 69.277 68.868 0.075 0.000 0.993 55 T HN 0.442 nan 8.240 nan 0.000 0.535 56 Q N 2.463 122.369 119.800 0.175 0.000 2.769 56 Q HA 0.244 4.584 4.340 -0.000 0.000 0.375 56 Q C 0.946 177.081 176.000 0.225 0.000 0.996 56 Q CA -0.403 55.512 55.803 0.186 0.000 1.042 56 Q CB 0.739 29.597 28.738 0.200 0.000 1.329 56 Q HN 0.636 nan 8.270 nan 0.000 0.427 57 K N 1.051 121.431 120.400 -0.033 0.000 2.103 57 K HA -0.018 4.302 4.320 -0.000 0.000 0.204 57 K C 0.099 176.640 176.600 -0.099 0.000 1.052 57 K CA 0.840 56.937 56.287 -0.316 0.000 0.945 57 K CB 0.428 32.475 32.500 -0.755 0.000 0.722 57 K HN 0.232 nan 8.250 nan 0.000 0.443 58 N N 2.309 120.980 118.700 -0.048 0.000 2.949 58 N HA 0.036 4.776 4.740 -0.000 0.000 0.243 58 N C -0.041 175.513 175.510 0.072 0.000 1.113 58 N CA -0.016 53.040 53.050 0.009 0.000 0.980 58 N CB 1.463 39.952 38.487 0.002 0.000 1.256 58 N HN 0.155 nan 8.380 nan 0.000 0.508 59 Q N 0.942 120.801 119.800 0.099 0.000 1.968 59 Q HA -0.258 4.082 4.340 -0.000 0.000 0.216 59 Q C 1.268 177.394 176.000 0.210 0.000 1.037 59 Q CA 1.991 57.886 55.803 0.154 0.000 0.889 59 Q CB -0.251 28.521 28.738 0.058 0.000 0.998 59 Q HN 0.446 nan 8.270 nan 0.000 0.417 60 N N 0.308 119.132 118.700 0.206 0.000 2.120 60 N HA -0.137 4.603 4.740 -0.000 0.000 0.188 60 N C 1.245 176.833 175.510 0.130 0.000 1.024 60 N CA 1.434 54.589 53.050 0.175 0.000 0.852 60 N CB -0.466 38.108 38.487 0.146 0.000 1.003 60 N HN 0.285 nan 8.380 nan 0.000 0.424 61 D N 1.000 121.469 120.400 0.115 0.000 2.123 61 D HA -0.063 4.577 4.640 -0.000 0.000 0.196 61 D C 1.855 178.225 176.300 0.118 0.000 0.992 61 D CA 1.211 55.279 54.000 0.114 0.000 0.833 61 D CB -0.344 40.520 40.800 0.107 0.000 0.954 61 D HN 0.255 nan 8.370 nan 0.000 0.455 62 A N 0.584 123.470 122.820 0.112 0.000 1.902 62 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 62 A C 2.386 180.057 177.584 0.145 0.000 1.181 62 A CA 0.894 52.998 52.037 0.112 0.000 0.623 62 A CB -0.675 18.393 19.000 0.113 0.000 0.818 62 A HN 0.197 nan 8.150 nan 0.000 0.443 63 I N -0.572 120.096 120.570 0.163 0.000 2.179 63 I HA -0.205 3.965 4.170 -0.000 0.000 0.242 63 I C 2.317 178.497 176.117 0.106 0.000 1.088 63 I CA 1.184 62.579 61.300 0.158 0.000 1.357 63 I CB -0.299 37.771 38.000 0.116 0.000 1.051 63 I HN 0.150 nan 8.210 nan 0.000 0.409 64 V N 0.829 120.798 119.914 0.090 0.000 2.427 64 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 64 V C 2.471 178.620 176.094 0.091 0.000 1.051 64 V CA 2.061 64.406 62.300 0.075 0.000 1.048 64 V CB -0.676 31.191 31.823 0.072 0.000 0.666 64 V HN 0.529 nan 8.190 nan 0.000 0.456 65 E N 0.046 120.315 120.200 0.115 0.000 2.153 65 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 65 E C 2.084 178.744 176.600 0.100 0.000 0.988 65 E CA 1.764 58.239 56.400 0.125 0.000 0.811 65 E CB -0.129 29.663 29.700 0.153 0.000 0.746 65 E HN 0.572 nan 8.360 nan 0.000 0.466 66 T N 1.019 115.639 114.554 0.109 0.000 2.812 66 T HA -0.042 4.308 4.350 -0.000 0.000 0.264 66 T C 1.845 176.606 174.700 0.103 0.000 1.042 66 T CA 1.132 63.301 62.100 0.116 0.000 1.140 66 T CB -0.140 68.835 68.868 0.178 0.000 0.870 66 T HN 0.188 nan 8.240 nan 0.000 0.445 67 I N 0.939 121.563 120.570 0.091 0.000 2.264 67 I HA -0.156 4.014 4.170 -0.000 0.000 0.248 67 I C 2.112 178.259 176.117 0.051 0.000 1.111 67 I CA 1.251 62.588 61.300 0.063 0.000 1.382 67 I CB -0.333 37.688 38.000 0.036 0.000 1.060 67 I HN 0.228 nan 8.210 nan 0.000 0.418 68 L N -0.245 121.009 121.223 0.051 0.000 2.131 68 L HA -0.144 4.196 4.340 -0.000 0.000 0.206 68 L C 2.467 179.351 176.870 0.023 0.000 1.087 68 L CA 0.935 55.796 54.840 0.035 0.000 0.767 68 L CB -0.483 41.597 42.059 0.035 0.000 0.917 68 L HN 0.241 nan 8.230 nan 0.000 0.441 69 L N -0.826 120.418 121.223 0.034 0.000 2.083 69 L HA -0.236 4.104 4.340 -0.000 0.000 0.209 69 L C 2.747 179.632 176.870 0.026 0.000 1.083 69 L CA 1.034 55.889 54.840 0.024 0.000 0.752 69 L CB -0.592 41.488 42.059 0.035 0.000 0.899 69 L HN 0.382 nan 8.230 nan 0.000 0.433 70 C N -0.269 119.055 119.300 0.041 0.000 2.432 70 C HA -0.200 4.260 4.460 -0.000 0.000 0.277 70 C C 2.535 177.543 174.990 0.030 0.000 1.249 70 C CA 1.087 60.130 59.018 0.042 0.000 1.725 70 C CB -0.748 27.028 27.740 0.060 0.000 2.028 70 C HN 0.605 nan 8.230 nan 0.000 0.477 71 D N 0.611 121.027 120.400 0.027 0.000 2.149 71 D HA -0.124 4.516 4.640 -0.000 0.000 0.198 71 D C 2.081 178.388 176.300 0.012 0.000 0.990 71 D CA 1.582 55.594 54.000 0.019 0.000 0.839 71 D CB -0.056 40.754 40.800 0.018 0.000 0.948 71 D HN 0.435 nan 8.370 nan 0.000 0.460 72 A N -0.366 122.456 122.820 0.004 0.000 1.968 72 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 72 A C 2.253 179.838 177.584 0.002 0.000 1.169 72 A CA 0.674 52.708 52.037 -0.005 0.000 0.638 72 A CB -0.535 18.450 19.000 -0.025 0.000 0.812 72 A HN 0.340 nan 8.150 nan 0.000 0.446 73 L N -1.143 120.085 121.223 0.008 0.000 2.095 73 L HA -0.090 4.250 4.340 -0.000 0.000 0.204 73 L C 2.767 179.645 176.870 0.014 0.000 1.080 73 L CA 0.627 55.473 54.840 0.011 0.000 0.759 73 L CB -0.402 41.667 42.059 0.016 0.000 0.914 73 L HN 0.212 nan 8.230 nan 0.000 0.439 74 R N 0.128 120.638 120.500 0.017 0.000 2.081 74 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 74 R C 1.515 177.823 176.300 0.014 0.000 1.131 74 R CA 1.364 57.474 56.100 0.018 0.000 0.960 74 R CB -0.913 29.400 30.300 0.020 0.000 0.856 74 R HN 0.273 nan 8.270 nan 0.000 0.436 75 D N 0.368 120.775 120.400 0.013 0.000 2.392 75 D HA -0.116 4.523 4.640 -0.000 0.000 0.228 75 D C 0.870 177.176 176.300 0.010 0.000 1.003 75 D CA 0.648 54.654 54.000 0.011 0.000 0.917 75 D CB 0.163 40.969 40.800 0.010 0.000 0.890 75 D HN 0.137 nan 8.370 nan 0.000 0.532 76 E N -1.609 118.597 120.200 0.010 0.000 2.630 76 E HA 0.326 4.676 4.350 -0.000 0.000 0.218 76 E C 0.820 177.426 176.600 0.010 0.000 0.977 76 E CA 0.321 56.727 56.400 0.010 0.000 1.038 76 E CB 0.572 30.277 29.700 0.008 0.000 1.051 76 E HN 0.159 nan 8.360 nan 0.000 0.487 77 G N -0.142 108.664 108.800 0.011 0.000 2.979 77 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.238 77 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.238 77 G C -0.280 174.628 174.900 0.012 0.000 1.805 77 G CA -0.447 44.660 45.100 0.011 0.000 1.389 77 G HN 0.572 nan 8.290 nan 0.000 0.517 78 V N 1.445 121.366 119.914 0.012 0.000 5.273 78 V HA -0.221 3.899 4.120 -0.000 0.000 0.375 78 V C 1.591 177.694 176.094 0.015 0.000 0.716 78 V CA 2.417 64.725 62.300 0.013 0.000 1.405 78 V CB -0.647 31.184 31.823 0.013 0.000 1.646 78 V HN 0.890 nan 8.190 nan 0.000 0.466 79 K N 2.324 122.732 120.400 0.014 0.000 2.305 79 K HA 0.129 4.449 4.320 -0.000 0.000 0.199 79 K C 0.790 177.401 176.600 0.018 0.000 1.047 79 K CA 0.918 57.214 56.287 0.016 0.000 0.976 79 K CB 0.185 32.693 32.500 0.013 0.000 0.765 79 K HN 0.704 nan 8.250 nan 0.000 0.474 80 K N 0.892 121.302 120.400 0.016 0.000 2.507 80 K HA 0.375 4.694 4.320 -0.000 0.000 0.252 80 K C -1.373 175.237 176.600 0.017 0.000 0.943 80 K CA -0.314 55.984 56.287 0.018 0.000 0.808 80 K CB 1.039 33.547 32.500 0.013 0.000 1.142 80 K HN -0.104 nan 8.250 nan 0.000 0.426 81 I N 3.150 123.734 120.570 0.024 0.000 2.389 81 I HA 0.221 4.391 4.170 -0.000 0.000 0.288 81 I C -0.438 175.691 176.117 0.021 0.000 0.999 81 I CA -0.717 60.597 61.300 0.024 0.000 1.129 81 I CB 2.216 40.237 38.000 0.035 0.000 1.288 81 I HN 0.478 nan 8.210 nan 0.000 0.444 82 T N 7.069 121.626 114.554 0.006 0.000 2.758 82 T HA 0.403 4.752 4.350 -0.000 0.000 0.285 82 T C -0.483 174.206 174.700 -0.017 0.000 0.981 82 T CA -0.357 61.736 62.100 -0.011 0.000 0.965 82 T CB 1.237 70.090 68.868 -0.026 0.000 0.927 82 T HN 0.240 nan 8.240 nan 0.000 0.448 83 L N 5.724 126.930 121.223 -0.028 0.000 2.257 83 L HA 0.580 4.920 4.340 -0.000 0.000 0.290 83 L C -0.768 176.052 176.870 -0.084 0.000 1.044 83 L CA -0.322 54.493 54.840 -0.041 0.000 0.810 83 L CB 0.790 42.825 42.059 -0.039 0.000 1.193 83 L HN 0.397 nan 8.230 nan 0.000 0.425 84 V N 5.885 125.761 119.914 -0.063 0.000 2.318 84 V HA 0.638 4.758 4.120 -0.000 0.000 0.271 84 V C 0.459 176.521 176.094 -0.053 0.000 1.030 84 V CA -0.165 62.092 62.300 -0.071 0.000 0.844 84 V CB 0.869 32.663 31.823 -0.048 0.000 1.015 84 V HN 0.925 nan 8.190 nan 0.000 0.460 85 A N 6.969 129.745 122.820 -0.073 0.000 2.786 85 A HA 0.652 4.972 4.320 -0.000 0.000 0.346 85 A C -1.577 176.008 177.584 0.001 0.000 1.265 85 A CA -1.409 50.607 52.037 -0.035 0.000 0.858 85 A CB 0.641 19.596 19.000 -0.075 0.000 1.118 85 A HN 0.607 nan 8.150 nan 0.000 0.482 86 P HA -0.236 nan 4.420 nan 0.000 0.216 86 P C 0.155 177.572 177.300 0.196 0.000 1.167 86 P CA 1.608 64.778 63.100 0.116 0.000 0.933 86 P CB -0.038 31.738 31.700 0.127 0.000 0.793 87 Y N -0.161 120.172 120.300 0.055 0.000 2.353 87 Y HA 0.474 5.024 4.550 -0.000 0.000 0.340 87 Y C -0.586 175.301 175.900 -0.022 0.000 0.972 87 Y CA -1.411 56.659 58.100 -0.049 0.000 1.157 87 Y CB 0.291 38.767 38.460 0.027 0.000 1.157 87 Y HN -0.238 nan 8.280 nan 0.000 0.495 88 L N 7.079 128.016 121.223 -0.476 0.000 2.255 88 L HA 0.701 5.041 4.340 -0.000 0.000 0.289 88 L C 0.014 176.619 176.870 -0.441 0.000 1.046 88 L CA -0.220 54.454 54.840 -0.276 0.000 0.816 88 L CB 0.155 42.172 42.059 -0.070 0.000 1.197 88 L HN 0.809 nan 8.230 nan 0.000 0.427 89 A N 3.773 126.462 122.820 -0.217 0.000 2.429 89 A HA 0.258 4.578 4.320 -0.000 0.000 0.242 89 A C 0.269 177.865 177.584 0.020 0.000 1.088 89 A CA 0.339 52.277 52.037 -0.165 0.000 0.784 89 A CB -0.346 18.668 19.000 0.023 0.000 1.038 89 A HN 0.878 nan 8.150 nan 0.000 0.501 90 Y N -1.750 118.534 120.300 -0.026 0.000 4.753 90 Y HA -0.337 4.213 4.550 -0.000 0.000 0.232 90 Y C 1.839 177.736 175.900 -0.005 0.000 1.029 90 Y CA 1.045 59.140 58.100 -0.009 0.000 1.996 90 Y CB -1.989 36.478 38.460 0.012 0.000 1.602 90 Y HN 0.827 nan 8.280 nan 0.000 0.621 91 A N -0.061 122.791 122.820 0.054 0.000 2.119 91 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 91 A C 2.139 179.790 177.584 0.113 0.000 1.153 91 A CA 1.125 53.219 52.037 0.097 0.000 0.692 91 A CB -0.294 18.744 19.000 0.063 0.000 0.799 91 A HN 0.519 nan 8.150 nan 0.000 0.458 92 R N -0.495 119.984 120.500 -0.034 0.000 2.307 92 R HA 0.025 4.365 4.340 -0.000 0.000 0.199 92 R C 0.119 176.460 176.300 0.067 0.000 1.000 92 R CA 0.316 56.313 56.100 -0.172 0.000 1.023 92 R CB 0.100 30.160 30.300 -0.401 0.000 0.908 92 R HN 0.338 nan 8.270 nan 0.000 0.473 93 Q N 1.106 120.996 119.800 0.150 0.000 3.150 93 Q HA 0.033 4.373 4.340 -0.000 0.000 0.297 93 Q C 0.020 176.204 176.000 0.307 0.000 1.382 93 Q CA 0.164 56.117 55.803 0.249 0.000 1.059 93 Q CB 0.582 29.420 28.738 0.167 0.000 1.559 93 Q HN 0.212 nan 8.270 nan 0.000 0.548 94 D N 1.013 121.686 120.400 0.455 0.000 2.084 94 D HA -0.127 4.513 4.640 -0.000 0.000 0.194 94 D C 0.670 177.185 176.300 0.358 0.000 0.990 94 D CA 1.480 55.745 54.000 0.442 0.000 0.826 94 D CB 0.591 41.724 40.800 0.554 0.000 0.971 94 D HN 0.445 nan 8.370 nan 0.000 0.453 95 K N -0.549 119.949 120.400 0.163 0.000 2.318 95 K HA 0.401 4.721 4.320 -0.000 0.000 0.265 95 K C -0.666 175.876 176.600 -0.096 0.000 1.055 95 K CA -0.869 55.393 56.287 -0.042 0.000 0.896 95 K CB 1.427 33.787 32.500 -0.234 0.000 1.479 95 K HN -0.372 nan 8.250 nan 0.000 0.449 96 K N 1.233 121.570 120.400 -0.105 0.000 2.262 96 K HA 0.182 4.502 4.320 -0.000 0.000 0.288 96 K C -0.341 176.217 176.600 -0.070 0.000 1.090 96 K CA -0.144 56.139 56.287 -0.006 0.000 0.918 96 K CB -0.037 32.460 32.500 -0.004 0.000 1.139 96 K HN 0.395 nan 8.250 nan 0.000 0.462 97 F N 1.078 121.047 119.950 0.032 0.000 2.811 97 F HA 0.073 4.600 4.527 -0.000 0.000 0.301 97 F C 0.536 176.348 175.800 0.020 0.000 1.151 97 F CA 0.121 58.139 58.000 0.030 0.000 1.412 97 F CB 0.135 39.155 39.000 0.033 0.000 1.113 97 F HN 0.408 nan 8.300 nan 0.000 0.579 98 N N -0.659 118.139 118.700 0.163 0.000 2.935 98 N HA 0.145 4.885 4.740 -0.000 0.000 0.248 98 N C -3.008 172.538 175.510 0.060 0.000 1.276 98 N CA -1.120 51.988 53.050 0.097 0.000 0.906 98 N CB 2.255 40.799 38.487 0.095 0.000 1.564 98 N HN -0.347 nan 8.380 nan 0.000 0.500 99 P HA 0.141 nan 4.420 nan 0.000 0.271 99 P C 0.635 177.949 177.300 0.023 0.000 1.220 99 P CA 0.710 63.824 63.100 0.023 0.000 0.768 99 P CB 0.550 32.260 31.700 0.016 0.000 0.848 100 G N 2.242 111.052 108.800 0.017 0.000 2.213 100 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.236 100 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.236 100 G C 0.075 174.984 174.900 0.016 0.000 0.991 100 G CA -0.301 44.806 45.100 0.012 0.000 0.629 100 G HN 0.573 nan 8.290 nan 0.000 0.517 101 E N 0.556 120.776 120.200 0.033 0.000 2.392 101 E HA 0.542 4.892 4.350 -0.000 0.000 0.259 101 E C 0.465 177.079 176.600 0.024 0.000 1.108 101 E CA 0.194 56.621 56.400 0.044 0.000 0.916 101 E CB 1.071 30.829 29.700 0.096 0.000 0.989 101 E HN 0.669 nan 8.360 nan 0.000 0.432 102 A N 2.508 125.336 122.820 0.013 0.000 2.292 102 A HA 0.383 4.703 4.320 -0.000 0.000 0.319 102 A C -0.148 177.421 177.584 -0.024 0.000 1.206 102 A CA -0.607 51.415 52.037 -0.026 0.000 0.835 102 A CB 0.291 19.260 19.000 -0.051 0.000 1.164 102 A HN 0.560 nan 8.150 nan 0.000 0.505 103 I N 3.562 124.088 120.570 -0.073 0.000 2.278 103 I HA 0.008 4.178 4.170 -0.000 0.000 0.300 103 I C 1.181 177.183 176.117 -0.191 0.000 1.174 103 I CA -0.140 61.095 61.300 -0.108 0.000 1.347 103 I CB 0.220 38.105 38.000 -0.192 0.000 1.473 103 I HN 0.792 nan 8.210 nan 0.000 0.595 104 S N 4.393 120.029 115.700 -0.106 0.000 2.369 104 S HA -0.238 4.232 4.470 -0.000 0.000 0.225 104 S C 1.929 176.413 174.600 -0.192 0.000 1.043 104 S CA 1.450 59.557 58.200 -0.155 0.000 1.074 104 S CB -0.202 62.973 63.200 -0.042 0.000 0.962 104 S HN 0.695 nan 8.310 nan 0.000 0.433 105 I N 1.872 122.376 120.570 -0.110 0.000 2.567 105 I HA -0.122 4.048 4.170 -0.000 0.000 0.257 105 I C 2.277 178.178 176.117 -0.360 0.000 1.184 105 I CA 1.108 62.352 61.300 -0.093 0.000 1.451 105 I CB -0.331 37.703 38.000 0.056 0.000 1.089 105 I HN 0.155 nan 8.210 nan 0.000 0.441 106 R N 0.410 120.498 120.500 -0.686 0.000 2.062 106 R HA -0.090 4.250 4.340 -0.000 0.000 0.229 106 R C 2.282 178.274 176.300 -0.513 0.000 1.128 106 R CA 1.371 56.885 56.100 -0.977 0.000 0.960 106 R CB -0.442 29.123 30.300 -1.225 0.000 0.855 106 R HN 0.367 nan 8.270 nan 0.000 0.432 107 A N 1.307 123.894 122.820 -0.389 0.000 1.908 107 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 107 A C 2.206 179.609 177.584 -0.302 0.000 1.181 107 A CA 1.345 53.205 52.037 -0.294 0.000 0.627 107 A CB -0.551 18.295 19.000 -0.256 0.000 0.818 107 A HN 0.371 nan 8.150 nan 0.000 0.445 108 L N -1.024 120.008 121.223 -0.319 0.000 2.217 108 L HA -0.084 4.256 4.340 -0.000 0.000 0.211 108 L C 3.010 179.656 176.870 -0.373 0.000 1.107 108 L CA 0.702 55.311 54.840 -0.385 0.000 0.783 108 L CB -0.521 41.362 42.059 -0.293 0.000 0.919 108 L HN 0.425 nan 8.230 nan 0.000 0.442 109 A N 0.564 123.184 122.820 -0.334 0.000 1.933 109 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 109 A C 2.330 179.714 177.584 -0.333 0.000 1.175 109 A CA 1.624 53.292 52.037 -0.615 0.000 0.628 109 A CB -0.310 17.938 19.000 -1.255 0.000 0.814 109 A HN 0.317 nan 8.150 nan 0.000 0.444 110 K N -0.443 119.793 120.400 -0.274 0.000 2.097 110 K HA -0.072 4.248 4.320 -0.000 0.000 0.206 110 K C 1.766 178.304 176.600 -0.102 0.000 1.049 110 K CA 1.564 57.760 56.287 -0.152 0.000 0.933 110 K CB -0.353 32.057 32.500 -0.149 0.000 0.717 110 K HN 0.565 nan 8.250 nan 0.000 0.442 111 I N -0.223 120.239 120.570 -0.180 0.000 2.233 111 I HA -0.256 3.914 4.170 -0.000 0.000 0.243 111 I C 1.918 178.002 176.117 -0.055 0.000 1.093 111 I CA 1.340 62.539 61.300 -0.169 0.000 1.380 111 I CB -0.374 37.447 38.000 -0.298 0.000 1.067 111 I HN 0.153 nan 8.210 nan 0.000 0.413 112 Y N 0.788 121.128 120.300 0.065 0.000 2.207 112 Y HA -0.242 4.308 4.550 -0.000 0.000 0.287 112 Y C 2.889 178.888 175.900 0.165 0.000 1.156 112 Y CA 1.038 59.232 58.100 0.157 0.000 1.182 112 Y CB -0.309 38.342 38.460 0.318 0.000 0.979 112 Y HN 0.110 nan 8.280 nan 0.000 0.521 113 S N -0.004 115.873 115.700 0.295 0.000 2.423 113 S HA -0.133 4.337 4.470 -0.000 0.000 0.231 113 S C 1.347 176.032 174.600 0.140 0.000 1.014 113 S CA 1.120 59.455 58.200 0.225 0.000 0.965 113 S CB -0.187 63.108 63.200 0.160 0.000 0.785 113 S HN 0.511 nan 8.310 nan 0.000 0.495 114 N N 1.243 120.002 118.700 0.098 0.000 2.299 114 N HA 0.199 4.939 4.740 -0.000 0.000 0.187 114 N C 1.291 176.843 175.510 0.071 0.000 1.099 114 N CA 0.360 53.449 53.050 0.066 0.000 0.867 114 N CB 0.186 38.691 38.487 0.029 0.000 0.974 114 N HN 0.625 nan 8.380 nan 0.000 0.477 115 I N -2.841 117.791 120.570 0.103 0.000 4.312 115 I HA 0.246 4.416 4.170 -0.000 0.000 0.324 115 I C 0.180 176.365 176.117 0.113 0.000 1.298 115 I CA -0.228 61.131 61.300 0.098 0.000 1.231 115 I CB 0.515 38.574 38.000 0.097 0.000 1.152 115 I HN -0.230 nan 8.210 nan 0.000 0.421 116 V N -1.718 118.284 119.914 0.146 0.000 2.914 116 V HA 0.554 4.674 4.120 -0.000 0.000 0.314 116 V C -0.308 175.853 176.094 0.112 0.000 1.084 116 V CA -0.543 61.830 62.300 0.120 0.000 0.963 116 V CB 2.006 33.906 31.823 0.129 0.000 1.025 116 V HN 0.043 nan 8.190 nan 0.000 0.432 117 D N 0.865 121.311 120.400 0.077 0.000 2.346 117 D HA 0.162 4.802 4.640 -0.000 0.000 0.206 117 D C 0.379 176.717 176.300 0.062 0.000 1.001 117 D CA 0.799 54.840 54.000 0.069 0.000 0.871 117 D CB 0.848 41.676 40.800 0.046 0.000 0.943 117 D HN 0.679 nan 8.370 nan 0.000 0.518 118 K N 0.476 120.903 120.400 0.044 0.000 2.557 118 K HA 0.345 4.665 4.320 -0.000 0.000 0.261 118 K C -2.220 174.358 176.600 -0.038 0.000 0.932 118 K CA -0.729 55.562 56.287 0.007 0.000 0.829 118 K CB 2.140 34.629 32.500 -0.019 0.000 1.358 118 K HN -0.119 nan 8.250 nan 0.000 0.430 119 L N 5.400 126.559 121.223 -0.107 0.000 2.381 119 L HA 0.596 4.936 4.340 -0.000 0.000 0.274 119 L C -1.623 175.030 176.870 -0.361 0.000 0.988 119 L CA -0.380 54.331 54.840 -0.215 0.000 0.824 119 L CB 1.475 43.389 42.059 -0.241 0.000 1.263 119 L HN 0.631 nan 8.230 nan 0.000 0.410 120 I N 4.171 124.560 120.570 -0.301 0.000 2.436 120 I HA 0.537 4.707 4.170 -0.000 0.000 0.289 120 I C -0.189 175.766 176.117 -0.270 0.000 1.010 120 I CA -0.334 60.778 61.300 -0.312 0.000 1.098 120 I CB 2.103 39.986 38.000 -0.194 0.000 1.266 120 I HN 0.639 nan 8.210 nan 0.000 0.434 121 T N 6.262 120.639 114.554 -0.295 0.000 2.883 121 T HA 0.619 4.969 4.350 -0.000 0.000 0.296 121 T C -1.154 173.523 174.700 -0.040 0.000 1.117 121 T CA -0.531 61.481 62.100 -0.147 0.000 1.006 121 T CB 1.470 70.252 68.868 -0.144 0.000 1.191 121 T HN 0.227 nan 8.240 nan 0.000 0.508 122 I N 3.615 124.225 120.570 0.067 0.000 2.339 122 I HA 0.362 4.532 4.170 -0.000 0.000 0.290 122 I C 0.151 176.401 176.117 0.222 0.000 0.994 122 I CA -0.609 60.762 61.300 0.118 0.000 1.191 122 I CB 0.288 38.351 38.000 0.106 0.000 1.343 122 I HN 0.893 nan 8.210 nan 0.000 0.458 123 N N 4.425 123.231 118.700 0.177 0.000 2.650 123 N HA -0.161 4.579 4.740 -0.000 0.000 0.272 123 N C -2.645 173.039 175.510 0.290 0.000 1.058 123 N CA 0.095 53.264 53.050 0.199 0.000 0.765 123 N CB -1.229 37.269 38.487 0.019 0.000 0.902 123 N HN 0.415 nan 8.380 nan 0.000 0.551 124 P HA -0.012 nan 4.420 nan 0.000 0.272 124 P C 0.794 178.208 177.300 0.191 0.000 1.230 124 P CA -0.167 63.034 63.100 0.168 0.000 0.788 124 P CB 0.579 32.383 31.700 0.174 0.000 0.949 125 H N 0.724 119.847 119.070 0.088 0.000 2.387 125 H HA -0.048 4.508 4.556 -0.000 0.000 0.299 125 H C 0.078 175.480 175.328 0.122 0.000 1.099 125 H CA 1.796 57.913 56.048 0.116 0.000 1.315 125 H CB 0.373 30.185 29.762 0.082 0.000 1.380 125 H HN 0.291 nan 8.280 nan 0.000 0.513 126 E N -1.135 119.089 120.200 0.040 0.000 2.304 126 E HA 0.100 4.450 4.350 -0.000 0.000 0.277 126 E C 0.248 176.812 176.600 -0.060 0.000 0.898 126 E CA 0.394 56.781 56.400 -0.022 0.000 0.764 126 E CB 1.905 31.665 29.700 0.099 0.000 1.216 126 E HN 0.423 nan 8.360 nan 0.000 0.419 127 T N -1.746 112.729 114.554 -0.130 0.000 3.067 127 T HA -0.120 4.230 4.350 -0.000 0.000 0.261 127 T C 1.529 176.098 174.700 -0.219 0.000 1.110 127 T CA 0.836 62.759 62.100 -0.295 0.000 1.113 127 T CB -0.278 68.265 68.868 -0.542 0.000 0.917 127 T HN 0.596 nan 8.240 nan 0.000 0.499 128 H N 2.631 121.599 119.070 -0.171 0.000 2.518 128 H HA -0.017 4.539 4.556 -0.000 0.000 0.289 128 H C 2.017 177.175 175.328 -0.284 0.000 1.051 128 H CA 1.277 57.211 56.048 -0.191 0.000 1.280 128 H CB -0.645 29.021 29.762 -0.160 0.000 1.380 128 H HN 0.644 nan 8.280 nan 0.000 0.566 129 I N 0.608 120.731 120.570 -0.746 0.000 2.953 129 I HA -0.199 3.971 4.170 -0.000 0.000 0.271 129 I C 2.095 177.964 176.117 -0.414 0.000 1.286 129 I CA 1.229 62.193 61.300 -0.561 0.000 1.449 129 I CB -0.362 37.549 38.000 -0.148 0.000 1.086 129 I HN 0.154 nan 8.210 nan 0.000 0.483 130 K N 0.774 120.855 120.400 -0.531 0.000 2.211 130 K HA -0.128 4.192 4.320 -0.000 0.000 0.203 130 K C 1.087 177.639 176.600 -0.079 0.000 1.050 130 K CA 1.327 57.364 56.287 -0.417 0.000 0.945 130 K CB -0.442 31.965 32.500 -0.154 0.000 0.732 130 K HN 0.293 nan 8.250 nan 0.000 0.451 131 D N 1.015 121.255 120.400 -0.268 0.000 2.221 131 D HA -0.144 4.496 4.640 -0.000 0.000 0.204 131 D C 1.385 177.563 176.300 -0.203 0.000 0.982 131 D CA 1.032 54.878 54.000 -0.256 0.000 0.857 131 D CB -0.187 40.385 40.800 -0.380 0.000 0.934 131 D HN 0.274 nan 8.370 nan 0.000 0.475 132 F N -0.248 119.667 119.950 -0.058 0.000 2.661 132 F HA 0.094 4.621 4.527 0.000 0.000 0.298 132 F C 0.733 176.357 175.800 -0.293 0.000 1.137 132 F CA -0.031 57.845 58.000 -0.207 0.000 1.454 132 F CB -0.550 38.230 39.000 -0.367 0.000 1.103 132 F HN -0.221 nan 8.300 nan 0.000 0.577 133 F N -0.022 119.972 119.950 0.074 0.000 2.408 133 F HA 0.264 4.791 4.527 -0.000 0.000 0.344 133 F C 1.443 177.296 175.800 0.089 0.000 1.112 133 F CA -0.948 57.112 58.000 0.100 0.000 1.096 133 F CB 0.991 40.065 39.000 0.122 0.000 1.129 133 F HN -0.239 nan 8.300 nan 0.000 0.486 134 T N 1.715 116.412 114.554 0.238 0.000 3.235 134 T HA 0.378 4.728 4.350 -0.000 0.000 0.251 134 T C 0.106 174.914 174.700 0.181 0.000 1.060 134 T CA -0.009 62.189 62.100 0.164 0.000 0.949 134 T CB -1.322 67.609 68.868 0.105 0.000 1.020 134 T HN 0.468 nan 8.240 nan 0.000 0.564 135 I N -3.365 117.360 120.570 0.257 0.000 3.174 135 I HA 0.716 4.886 4.170 -0.000 0.000 0.313 135 I C -3.069 173.163 176.117 0.191 0.000 1.155 135 I CA -3.597 57.824 61.300 0.203 0.000 0.977 135 I CB 1.047 39.173 38.000 0.210 0.000 1.248 135 I HN -0.344 nan 8.210 nan 0.000 0.453 136 P HA 0.101 nan 4.420 nan 0.000 0.263 136 P C -1.273 176.066 177.300 0.065 0.000 1.195 136 P CA 0.532 63.680 63.100 0.081 0.000 0.762 136 P CB -0.052 31.664 31.700 0.027 0.000 0.799 137 F N 5.713 125.609 119.950 -0.090 0.000 2.359 137 F HA 0.371 4.898 4.527 -0.000 0.000 0.369 137 F C -0.800 174.967 175.800 -0.054 0.000 1.084 137 F CA -0.985 56.892 58.000 -0.205 0.000 1.096 137 F CB 0.373 39.171 39.000 -0.335 0.000 1.335 137 F HN 0.077 nan 8.300 nan 0.000 0.457 138 I N 6.701 126.970 120.570 -0.501 0.000 2.428 138 I HA 0.258 4.428 4.170 -0.000 0.000 0.296 138 I C -0.764 175.067 176.117 -0.476 0.000 0.985 138 I CA -1.033 60.016 61.300 -0.419 0.000 1.260 138 I CB 0.804 38.621 38.000 -0.306 0.000 1.389 138 I HN 0.535 nan 8.210 nan 0.000 0.484 139 Y N 2.230 122.335 120.300 -0.325 0.000 2.331 139 Y HA 0.805 5.355 4.550 -0.000 0.000 0.326 139 Y C 0.157 175.992 175.900 -0.107 0.000 1.020 139 Y CA -1.096 56.863 58.100 -0.235 0.000 1.136 139 Y CB 0.738 39.122 38.460 -0.126 0.000 1.157 139 Y HN 0.639 nan 8.280 nan 0.000 0.444 140 G N 1.101 109.877 108.800 -0.040 0.000 2.557 140 G HA2 0.416 4.376 3.960 -0.000 0.000 0.292 140 G HA3 0.416 4.376 3.960 -0.000 0.000 0.292 140 G C -1.615 173.308 174.900 0.038 0.000 1.237 140 G CA -0.518 44.557 45.100 -0.042 0.000 0.978 140 G HN 0.684 nan 8.290 nan 0.000 0.498 141 D N -1.647 118.763 120.400 0.018 0.000 2.696 141 D HA 0.536 5.175 4.640 -0.000 0.000 0.251 141 D C 0.582 176.874 176.300 -0.013 0.000 1.188 141 D CA -0.195 53.821 54.000 0.027 0.000 0.876 141 D CB 1.752 42.593 40.800 0.068 0.000 1.334 141 D HN 0.355 nan 8.370 nan 0.000 0.540 142 A N 2.889 125.676 122.820 -0.055 0.000 2.267 142 A HA 0.140 4.460 4.320 -0.000 0.000 0.213 142 A C 1.941 179.492 177.584 -0.055 0.000 1.192 142 A CA 0.233 52.232 52.037 -0.063 0.000 0.851 142 A CB -0.131 18.808 19.000 -0.100 0.000 0.881 142 A HN 0.481 nan 8.150 nan 0.000 0.494 143 V N 1.024 120.899 119.914 -0.065 0.000 2.317 143 V HA -0.231 3.889 4.120 -0.000 0.000 0.251 143 V C -0.128 175.998 176.094 0.053 0.000 1.065 143 V CA 2.810 65.100 62.300 -0.017 0.000 1.049 143 V CB -1.482 30.354 31.823 0.022 0.000 0.651 143 V HN 0.377 nan 8.190 nan 0.000 0.450 144 P HA -0.135 nan 4.420 nan 0.000 0.215 144 P C 1.562 178.885 177.300 0.037 0.000 1.153 144 P CA 1.282 64.406 63.100 0.041 0.000 0.853 144 P CB -0.046 31.668 31.700 0.024 0.000 0.788 145 K N -0.932 119.484 120.400 0.027 0.000 2.211 145 K HA -0.019 4.301 4.320 -0.000 0.000 0.203 145 K C 1.933 178.574 176.600 0.068 0.000 1.050 145 K CA 0.983 57.290 56.287 0.034 0.000 0.945 145 K CB -0.975 31.532 32.500 0.012 0.000 0.732 145 K HN 0.131 nan 8.250 nan 0.000 0.451 146 L N -0.435 120.834 121.223 0.077 0.000 2.044 146 L HA -0.098 4.242 4.340 -0.000 0.000 0.205 146 L C 2.321 179.290 176.870 0.165 0.000 1.075 146 L CA 1.176 56.104 54.840 0.148 0.000 0.747 146 L CB -0.558 41.603 42.059 0.169 0.000 0.903 146 L HN 0.161 nan 8.230 nan 0.000 0.435 147 A N -0.040 122.855 122.820 0.124 0.000 1.908 147 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 147 A C 2.147 179.667 177.584 -0.108 0.000 1.181 147 A CA 1.973 53.988 52.037 -0.038 0.000 0.627 147 A CB -0.532 18.499 19.000 0.051 0.000 0.818 147 A HN 0.423 nan 8.150 nan 0.000 0.445 148 E N -1.826 118.364 120.200 -0.016 0.000 2.110 148 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 148 E C 1.803 178.388 176.600 -0.025 0.000 0.988 148 E CA 1.414 57.800 56.400 -0.023 0.000 0.804 148 E CB -0.310 29.395 29.700 0.007 0.000 0.745 148 E HN 0.773 nan 8.360 nan 0.000 0.458 149 Y N 0.568 120.821 120.300 -0.079 0.000 2.165 149 Y HA -0.243 4.307 4.550 -0.000 0.000 0.286 149 Y C 2.047 177.886 175.900 -0.102 0.000 1.155 149 Y CA 1.732 59.793 58.100 -0.064 0.000 1.164 149 Y CB -0.115 38.330 38.460 -0.025 0.000 0.978 149 Y HN 0.026 nan 8.280 nan 0.000 0.513 150 V N -0.572 119.244 119.914 -0.162 0.000 3.354 150 V HA -0.036 4.084 4.120 -0.000 0.000 0.258 150 V C 2.055 177.967 176.094 -0.303 0.000 1.159 150 V CA 1.216 63.342 62.300 -0.291 0.000 1.125 150 V CB -0.692 30.886 31.823 -0.408 0.000 0.774 150 V HN 0.452 nan 8.190 nan 0.000 0.464 151 K N 1.769 122.007 120.400 -0.270 0.000 2.218 151 K HA -0.296 4.024 4.320 -0.000 0.000 0.205 151 K C 1.706 178.213 176.600 -0.154 0.000 1.046 151 K CA 2.466 58.637 56.287 -0.193 0.000 0.933 151 K CB -0.633 31.785 32.500 -0.138 0.000 0.728 151 K HN 0.540 nan 8.250 nan 0.000 0.454 152 D N 1.461 121.753 120.400 -0.179 0.000 2.149 152 D HA -0.132 4.508 4.640 -0.000 0.000 0.201 152 D C 0.995 177.208 176.300 -0.145 0.000 0.972 152 D CA 1.050 54.956 54.000 -0.158 0.000 0.835 152 D CB 0.150 40.833 40.800 -0.195 0.000 0.966 152 D HN 0.377 nan 8.370 nan 0.000 0.476 153 K N 0.283 120.582 120.400 -0.169 0.000 2.699 153 K HA 0.215 4.535 4.320 -0.000 0.000 0.210 153 K C -0.522 176.034 176.600 -0.072 0.000 1.076 153 K CA -0.291 55.926 56.287 -0.117 0.000 1.109 153 K CB 0.324 32.747 32.500 -0.128 0.000 0.862 153 K HN 0.196 nan 8.250 nan 0.000 0.470 154 L N 1.863 123.042 121.223 -0.073 0.000 2.446 154 L HA 0.251 4.591 4.340 -0.000 0.000 0.268 154 L C -0.863 175.992 176.870 -0.025 0.000 0.975 154 L CA -0.908 53.911 54.840 -0.035 0.000 0.848 154 L CB 1.929 43.967 42.059 -0.034 0.000 1.225 154 L HN 0.079 nan 8.230 nan 0.000 0.410 155 N N 2.935 121.630 118.700 -0.009 0.000 2.416 155 N HA -0.035 4.705 4.740 -0.000 0.000 0.271 155 N C -0.039 175.474 175.510 0.006 0.000 1.245 155 N CA 0.295 53.343 53.050 -0.005 0.000 0.940 155 N CB 0.216 38.702 38.487 -0.001 0.000 1.175 155 N HN 0.494 nan 8.380 nan 0.000 0.483 156 D N 2.554 122.956 120.400 0.003 0.000 3.163 156 D HA -0.151 4.489 4.640 -0.000 0.000 0.207 156 D C -2.385 173.933 176.300 0.030 0.000 1.209 156 D CA 0.181 54.189 54.000 0.014 0.000 0.905 156 D CB 0.117 40.925 40.800 0.013 0.000 0.832 156 D HN 0.469 nan 8.370 nan 0.000 0.387 157 P HA 0.521 nan 4.420 nan 0.000 0.314 157 P C -0.083 177.273 177.300 0.093 0.000 1.306 157 P CA -0.824 62.319 63.100 0.072 0.000 0.782 157 P CB 0.817 32.573 31.700 0.093 0.000 1.337 158 I N -2.525 118.117 120.570 0.121 0.000 2.498 158 I HA 0.502 4.672 4.170 -0.000 0.000 0.290 158 I C -0.553 175.678 176.117 0.189 0.000 1.032 158 I CA -1.434 59.946 61.300 0.134 0.000 1.073 158 I CB 2.049 40.104 38.000 0.092 0.000 1.251 158 I HN -0.120 nan 8.210 nan 0.000 0.426 159 V N 6.547 126.600 119.914 0.232 0.000 2.583 159 V HA 0.414 4.533 4.120 -0.000 0.000 0.287 159 V C 0.207 176.416 176.094 0.190 0.000 1.051 159 V CA -0.264 62.192 62.300 0.260 0.000 1.010 159 V CB 1.310 33.316 31.823 0.306 0.000 0.988 159 V HN 0.549 nan 8.190 nan 0.000 0.478 160 L N 3.729 125.017 121.223 0.107 0.000 2.408 160 L HA 0.743 5.083 4.340 -0.000 0.000 0.268 160 L C -0.048 176.865 176.870 0.071 0.000 0.986 160 L CA -0.686 54.213 54.840 0.099 0.000 0.820 160 L CB 2.086 44.184 42.059 0.064 0.000 1.303 160 L HN 0.721 nan 8.230 nan 0.000 0.411 161 A N 4.234 127.134 122.820 0.134 0.000 2.260 161 A HA 0.585 4.905 4.320 -0.000 0.000 0.314 161 A C -1.998 175.661 177.584 0.124 0.000 1.257 161 A CA -1.487 50.621 52.037 0.119 0.000 0.871 161 A CB 0.852 19.927 19.000 0.125 0.000 1.166 161 A HN 0.547 nan 8.150 nan 0.000 0.522 162 P HA -0.179 nan 4.420 nan 0.000 0.217 162 P C -0.083 177.279 177.300 0.103 0.000 1.158 162 P CA 2.134 65.277 63.100 0.071 0.000 0.887 162 P CB 0.011 31.742 31.700 0.050 0.000 0.792 163 D N -3.769 116.697 120.400 0.110 0.000 2.490 163 D HA 0.203 4.842 4.640 -0.000 0.000 0.232 163 D C 0.670 177.030 176.300 0.100 0.000 1.053 163 D CA -1.084 52.989 54.000 0.122 0.000 0.914 163 D CB 0.858 41.704 40.800 0.077 0.000 1.431 163 D HN -0.220 nan 8.370 nan 0.000 0.483 164 K N 0.471 120.923 120.400 0.085 0.000 2.218 164 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 164 K C 1.695 178.133 176.600 -0.270 0.000 1.046 164 K CA 1.656 57.774 56.287 -0.283 0.000 0.933 164 K CB -0.610 31.704 32.500 -0.310 0.000 0.728 164 K HN 0.616 nan 8.250 nan 0.000 0.454 165 G N -0.474 108.242 108.800 -0.140 0.000 2.598 165 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.215 165 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.215 165 G C 1.148 175.906 174.900 -0.237 0.000 1.131 165 G CA 0.509 45.511 45.100 -0.164 0.000 0.785 165 G HN 0.374 nan 8.290 nan 0.000 0.539 166 A N 0.003 122.719 122.820 -0.173 0.000 2.345 166 A HA 0.445 4.765 4.320 -0.000 0.000 0.225 166 A C 1.899 179.334 177.584 -0.248 0.000 1.243 166 A CA -0.019 51.893 52.037 -0.208 0.000 0.875 166 A CB -0.033 19.023 19.000 0.094 0.000 0.929 166 A HN 0.281 nan 8.150 nan 0.000 0.502 167 L N 1.500 122.583 121.223 -0.233 0.000 2.013 167 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 167 L C 2.366 179.109 176.870 -0.212 0.000 1.073 167 L CA 2.893 57.644 54.840 -0.150 0.000 0.753 167 L CB -0.836 41.102 42.059 -0.202 0.000 0.890 167 L HN 0.683 nan 8.230 nan 0.000 0.432 168 E N -1.323 118.661 120.200 -0.360 0.000 2.097 168 E HA -0.312 4.038 4.350 -0.000 0.000 0.196 168 E C 2.174 178.648 176.600 -0.209 0.000 1.000 168 E CA 2.085 58.282 56.400 -0.338 0.000 0.804 168 E CB -1.047 28.403 29.700 -0.416 0.000 0.740 168 E HN 0.599 nan 8.360 nan 0.000 0.454 169 F N 1.530 121.438 119.950 -0.070 0.000 2.146 169 F HA -0.077 4.449 4.527 -0.000 0.000 0.298 169 F C 2.812 178.571 175.800 -0.068 0.000 1.096 169 F CA 0.282 58.249 58.000 -0.055 0.000 1.275 169 F CB -0.282 38.693 39.000 -0.043 0.000 1.008 169 F HN 0.124 nan 8.300 nan 0.000 0.480 170 A N 0.645 123.515 122.820 0.083 0.000 1.865 170 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 170 A C 2.190 179.691 177.584 -0.139 0.000 1.191 170 A CA 2.077 54.140 52.037 0.042 0.000 0.623 170 A CB -0.849 18.217 19.000 0.110 0.000 0.826 170 A HN 0.346 nan 8.150 nan 0.000 0.444 171 K N -1.038 119.054 120.400 -0.515 0.000 2.009 171 K HA -0.174 4.145 4.320 -0.000 0.000 0.210 171 K C 2.099 178.476 176.600 -0.372 0.000 1.049 171 K CA 2.070 57.732 56.287 -1.041 0.000 0.929 171 K CB -0.551 31.305 32.500 -1.072 0.000 0.714 171 K HN 0.436 nan 8.250 nan 0.000 0.440 172 T N 0.860 115.315 114.554 -0.166 0.000 2.624 172 T HA -0.230 4.120 4.350 -0.000 0.000 0.268 172 T C 1.888 176.602 174.700 0.024 0.000 1.041 172 T CA 1.821 63.904 62.100 -0.029 0.000 1.159 172 T CB -0.479 68.423 68.868 0.058 0.000 0.863 172 T HN 0.493 nan 8.240 nan 0.000 0.434 173 A N 0.745 123.617 122.820 0.086 0.000 1.933 173 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 173 A C 2.563 180.224 177.584 0.129 0.000 1.175 173 A CA 2.120 54.257 52.037 0.167 0.000 0.628 173 A CB -1.085 18.141 19.000 0.377 0.000 0.814 173 A HN 0.458 nan 8.150 nan 0.000 0.444 174 S N -0.551 115.209 115.700 0.100 0.000 2.374 174 S HA -0.255 4.214 4.470 -0.000 0.000 0.227 174 S C 2.090 176.751 174.600 0.101 0.000 1.037 174 S CA 2.160 60.441 58.200 0.134 0.000 1.024 174 S CB -0.309 62.994 63.200 0.172 0.000 0.861 174 S HN 0.604 nan 8.310 nan 0.000 0.456 175 K N 0.331 120.761 120.400 0.051 0.000 2.032 175 K HA 0.021 4.341 4.320 -0.000 0.000 0.209 175 K C 1.888 178.512 176.600 0.040 0.000 1.048 175 K CA 1.854 58.169 56.287 0.047 0.000 0.927 175 K CB -0.280 32.232 32.500 0.021 0.000 0.712 175 K HN 0.460 nan 8.250 nan 0.000 0.441 176 I N 0.707 121.297 120.570 0.033 0.000 2.756 176 I HA -0.198 3.972 4.170 -0.000 0.000 0.262 176 I C 1.283 177.403 176.117 0.006 0.000 1.225 176 I CA 0.836 62.147 61.300 0.018 0.000 1.472 176 I CB 0.055 38.064 38.000 0.015 0.000 1.094 176 I HN 0.146 nan 8.210 nan 0.000 0.454 177 L N -0.233 121.002 121.223 0.019 0.000 2.731 177 L HA 0.224 4.564 4.340 -0.000 0.000 0.240 177 L C 0.626 177.512 176.870 0.026 0.000 1.120 177 L CA 0.045 54.887 54.840 0.003 0.000 0.913 177 L CB -0.038 42.018 42.059 -0.004 0.000 1.213 177 L HN 0.175 nan 8.230 nan 0.000 0.515 178 N N -0.504 118.223 118.700 0.044 0.000 2.815 178 N HA -0.188 4.552 4.740 -0.000 0.000 0.247 178 N C 0.426 175.975 175.510 0.066 0.000 1.030 178 N CA 1.011 54.092 53.050 0.051 0.000 0.881 178 N CB -0.877 37.628 38.487 0.030 0.000 1.134 178 N HN 0.446 nan 8.380 nan 0.000 0.582 179 A N 0.623 123.494 122.820 0.085 0.000 2.240 179 A HA 0.501 4.821 4.320 -0.000 0.000 0.292 179 A C 0.428 178.096 177.584 0.140 0.000 1.121 179 A CA -0.277 51.819 52.037 0.098 0.000 0.851 179 A CB 0.642 19.706 19.000 0.106 0.000 1.167 179 A HN 0.239 nan 8.150 nan 0.000 0.503 180 E N -0.849 119.426 120.200 0.124 0.000 2.242 180 E HA 0.503 4.853 4.350 -0.000 0.000 0.275 180 E C -1.206 175.510 176.600 0.193 0.000 1.002 180 E CA -0.318 56.149 56.400 0.112 0.000 0.841 180 E CB 1.132 30.847 29.700 0.025 0.000 1.109 180 E HN 0.626 nan 8.360 nan 0.000 0.394 181 Y N -0.566 119.778 120.300 0.073 0.000 2.675 181 Y HA 0.830 5.380 4.550 -0.000 0.000 0.328 181 Y C -0.394 175.559 175.900 0.090 0.000 1.092 181 Y CA -0.963 57.190 58.100 0.088 0.000 1.190 181 Y CB 1.637 40.154 38.460 0.095 0.000 1.350 181 Y HN 0.525 nan 8.280 nan 0.000 0.525 182 D N -1.666 118.912 120.400 0.297 0.000 2.940 182 D HA 0.214 4.854 4.640 -0.000 0.000 0.304 182 D C -2.124 174.365 176.300 0.316 0.000 1.255 182 D CA -0.603 53.518 54.000 0.201 0.000 0.734 182 D CB 0.754 41.567 40.800 0.021 0.000 1.261 182 D HN 0.718 nan 8.370 nan 0.000 0.436 183 Y N -0.700 119.636 120.300 0.060 0.000 2.588 183 Y HA 0.709 5.258 4.550 -0.000 0.000 0.343 183 Y C -1.233 174.683 175.900 0.027 0.000 1.065 183 Y CA -1.292 56.837 58.100 0.048 0.000 1.038 183 Y CB 0.703 39.190 38.460 0.045 0.000 1.297 183 Y HN 0.342 nan 8.280 nan 0.000 0.467 184 L N 2.465 123.707 121.223 0.031 0.000 2.395 184 L HA 0.514 4.854 4.340 -0.000 0.000 0.269 184 L C 0.077 176.928 176.870 -0.031 0.000 1.133 184 L CA -0.276 54.529 54.840 -0.059 0.000 0.812 184 L CB 1.448 43.514 42.059 0.013 0.000 1.125 184 L HN 0.866 nan 8.230 nan 0.000 0.452 197 A N 6.264 129.058 122.820 -0.044 0.000 2.549 197 A HA 0.819 5.139 4.320 -0.000 0.000 0.291 197 A C -3.131 174.393 177.584 -0.100 0.000 1.034 197 A CA -1.047 50.958 52.037 -0.055 0.000 0.655 197 A CB 1.598 20.570 19.000 -0.047 0.000 1.299 197 A HN 0.300 nan 8.150 nan 0.000 0.427 198 P HA 0.054 nan 4.420 nan 0.000 0.267 198 P C 0.394 177.567 177.300 -0.213 0.000 1.209 198 P CA 0.088 63.096 63.100 -0.153 0.000 0.763 198 P CB 0.876 32.524 31.700 -0.087 0.000 0.816 199 K N 2.218 122.381 120.400 -0.395 0.000 2.228 199 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 199 K C 0.747 177.223 176.600 -0.207 0.000 1.045 199 K CA 1.831 57.879 56.287 -0.397 0.000 0.931 199 K CB 0.028 32.054 32.500 -0.791 0.000 0.727 199 K HN 0.502 nan 8.250 nan 0.000 0.458 200 T N -0.568 113.887 114.554 -0.165 0.000 3.444 200 T HA 0.218 4.568 4.350 -0.000 0.000 0.171 200 T C 0.403 175.058 174.700 -0.074 0.000 0.918 200 T CA -0.480 61.560 62.100 -0.099 0.000 0.974 200 T CB -0.234 68.582 68.868 -0.088 0.000 1.239 200 T HN -0.025 nan 8.240 nan 0.000 0.300 201 L N 2.193 123.377 121.223 -0.065 0.000 2.484 201 L HA 0.264 4.604 4.340 -0.000 0.000 0.297 201 L C -0.029 176.821 176.870 -0.034 0.000 1.292 201 L CA 0.213 55.028 54.840 -0.040 0.000 0.827 201 L CB -0.151 41.892 42.059 -0.025 0.000 1.077 201 L HN 0.429 nan 8.230 nan 0.000 0.560 202 D N -1.032 119.357 120.400 -0.018 0.000 2.649 202 D HA 0.467 5.107 4.640 -0.000 0.000 0.249 202 D C 0.270 176.570 176.300 -0.000 0.000 1.112 202 D CA -0.215 53.777 54.000 -0.013 0.000 0.850 202 D CB 2.086 42.878 40.800 -0.012 0.000 1.399 202 D HN 0.519 nan 8.370 nan 0.000 0.503 203 A N 3.488 126.309 122.820 0.003 0.000 2.119 203 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 203 A C 1.138 178.730 177.584 0.014 0.000 1.153 203 A CA 0.499 52.545 52.037 0.014 0.000 0.692 203 A CB -0.350 18.660 19.000 0.016 0.000 0.799 203 A HN 0.417 nan 8.150 nan 0.000 0.458 204 K N 1.485 121.890 120.400 0.008 0.000 2.476 204 K HA -0.095 4.225 4.320 -0.000 0.000 0.273 204 K C -0.392 176.215 176.600 0.011 0.000 1.056 204 K CA 1.185 57.477 56.287 0.008 0.000 1.150 204 K CB -1.033 31.469 32.500 0.004 0.000 0.838 204 K HN 0.471 nan 8.250 nan 0.000 0.486 205 D N 1.631 122.038 120.400 0.013 0.000 2.882 205 D HA -0.260 4.380 4.640 -0.000 0.000 0.229 205 D C -0.575 175.736 176.300 0.018 0.000 1.167 205 D CA 1.227 55.236 54.000 0.015 0.000 0.759 205 D CB -0.376 40.431 40.800 0.011 0.000 1.088 205 D HN 0.590 nan 8.370 nan 0.000 0.425 206 R N 0.151 120.666 120.500 0.024 0.000 2.854 206 R HA 0.469 4.809 4.340 -0.000 0.000 0.271 206 R C -0.630 175.694 176.300 0.041 0.000 0.996 206 R CA -1.005 55.113 56.100 0.030 0.000 0.961 206 R CB 1.216 31.535 30.300 0.032 0.000 1.182 206 R HN -0.078 nan 8.270 nan 0.000 0.479 207 D N 1.075 121.503 120.400 0.046 0.000 2.345 207 D HA 0.254 4.894 4.640 -0.000 0.000 0.247 207 D C -0.599 175.753 176.300 0.087 0.000 1.108 207 D CA 0.036 54.072 54.000 0.061 0.000 0.894 207 D CB 1.550 42.382 40.800 0.052 0.000 1.203 207 D HN 0.028 nan 8.370 nan 0.000 0.430 208 V N 2.782 122.762 119.914 0.109 0.000 2.656 208 V HA 0.360 4.480 4.120 -0.000 0.000 0.307 208 V C -0.762 175.465 176.094 0.222 0.000 1.051 208 V CA -0.978 61.406 62.300 0.140 0.000 0.893 208 V CB 1.867 33.746 31.823 0.094 0.000 0.999 208 V HN 0.342 nan 8.190 nan 0.000 0.426 209 F N 6.147 126.134 119.950 0.062 0.000 2.382 209 F HA 0.673 5.200 4.527 -0.000 0.000 0.361 209 F C -0.350 175.495 175.800 0.075 0.000 1.109 209 F CA -1.236 56.805 58.000 0.068 0.000 1.031 209 F CB 0.794 39.835 39.000 0.069 0.000 1.234 209 F HN 0.368 nan 8.300 nan 0.000 0.445 210 I N 7.158 127.540 120.570 -0.314 0.000 2.315 210 I HA 0.460 4.630 4.170 -0.000 0.000 0.291 210 I C -0.627 175.168 176.117 -0.537 0.000 1.006 210 I CA -1.029 60.089 61.300 -0.304 0.000 1.265 210 I CB 1.353 39.280 38.000 -0.121 0.000 1.387 210 I HN 0.343 nan 8.210 nan 0.000 0.475 211 V N 5.780 125.422 119.914 -0.453 0.000 2.680 211 V HA 0.624 4.744 4.120 -0.000 0.000 0.309 211 V C -1.308 174.738 176.094 -0.079 0.000 1.052 211 V CA -0.019 62.060 62.300 -0.368 0.000 0.908 211 V CB 2.204 33.793 31.823 -0.390 0.000 1.001 211 V HN 0.831 nan 8.190 nan 0.000 0.431 212 D N 2.280 122.637 120.400 -0.071 0.000 2.596 212 D HA 0.317 4.957 4.640 -0.000 0.000 0.262 212 D C 0.119 176.335 176.300 -0.140 0.000 1.210 212 D CA 0.085 54.123 54.000 0.063 0.000 0.873 212 D CB 2.411 43.241 40.800 0.051 0.000 1.408 212 D HN 0.645 nan 8.370 nan 0.000 0.441 213 D N 0.270 120.612 120.400 -0.097 0.000 2.162 213 D HA 0.018 4.657 4.640 -0.000 0.000 0.203 213 D C 0.750 177.020 176.300 -0.050 0.000 0.967 213 D CA 0.950 54.789 54.000 -0.269 0.000 0.840 213 D CB 0.662 41.403 40.800 -0.099 0.000 0.972 213 D HN 0.394 nan 8.370 nan 0.000 0.482 214 I N -0.023 120.578 120.570 0.050 0.000 2.730 214 I HA 0.373 4.543 4.170 -0.000 0.000 0.298 214 I C -0.735 175.375 176.117 -0.012 0.000 1.089 214 I CA -1.013 60.314 61.300 0.045 0.000 1.041 214 I CB 2.989 41.052 38.000 0.104 0.000 1.235 214 I HN -0.229 nan 8.210 nan 0.000 0.423 215 I N 3.679 124.210 120.570 -0.066 0.000 2.466 215 I HA 0.197 4.367 4.170 -0.000 0.000 0.279 215 I C 0.567 176.615 176.117 -0.115 0.000 1.033 215 I CA 0.148 61.400 61.300 -0.080 0.000 1.123 215 I CB 1.877 39.820 38.000 -0.095 0.000 1.237 215 I HN 0.649 nan 8.210 nan 0.000 0.460 216 S N 3.108 118.751 115.700 -0.095 0.000 2.339 216 S HA -0.065 4.405 4.470 -0.000 0.000 0.189 216 S C 1.964 176.508 174.600 -0.092 0.000 0.966 216 S CA 1.559 59.691 58.200 -0.113 0.000 0.925 216 S CB 0.042 63.188 63.200 -0.089 0.000 0.890 216 S HN 0.737 nan 8.310 nan 0.000 0.539 217 T N -2.194 112.319 114.554 -0.068 0.000 3.043 217 T HA 0.335 4.685 4.350 -0.000 0.000 0.263 217 T C 1.518 176.183 174.700 -0.059 0.000 1.094 217 T CA 1.327 63.393 62.100 -0.056 0.000 1.127 217 T CB -0.171 68.671 68.868 -0.042 0.000 0.905 217 T HN 1.228 nan 8.240 nan 0.000 0.490 218 G N 0.105 108.868 108.800 -0.060 0.000 2.175 218 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.244 218 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.244 218 G C 1.094 175.967 174.900 -0.045 0.000 0.982 218 G CA 0.079 45.141 45.100 -0.064 0.000 0.641 218 G HN 0.910 nan 8.290 nan 0.000 0.527 219 G N -0.080 108.700 108.800 -0.033 0.000 2.422 219 G HA2 0.023 3.983 3.960 -0.000 0.000 0.218 219 G HA3 0.023 3.983 3.960 -0.000 0.000 0.218 219 G C 1.650 176.543 174.900 -0.012 0.000 1.146 219 G CA 2.401 47.489 45.100 -0.020 0.000 0.769 219 G HN 0.623 nan 8.290 nan 0.000 0.547 220 T N 1.441 115.990 114.554 -0.009 0.000 2.674 220 T HA -0.099 4.251 4.350 -0.000 0.000 0.265 220 T C 2.532 177.230 174.700 -0.002 0.000 1.039 220 T CA 1.283 63.385 62.100 0.003 0.000 1.150 220 T CB -0.180 68.696 68.868 0.013 0.000 0.864 220 T HN 0.029 nan 8.240 nan 0.000 0.427 221 M N 1.065 120.655 119.600 -0.015 0.000 2.099 221 M HA 0.049 4.529 4.480 -0.000 0.000 0.262 221 M C 2.933 179.223 176.300 -0.017 0.000 1.067 221 M CA 1.437 56.725 55.300 -0.021 0.000 1.124 221 M CB -1.483 31.093 32.600 -0.040 0.000 1.353 221 M HN 0.325 nan 8.290 nan 0.000 0.410 222 A N 0.104 122.910 122.820 -0.024 0.000 1.927 222 A HA -0.217 4.102 4.320 -0.000 0.000 0.220 222 A C 2.324 179.905 177.584 -0.005 0.000 1.185 222 A CA 2.627 54.654 52.037 -0.018 0.000 0.639 222 A CB -1.274 17.712 19.000 -0.022 0.000 0.820 222 A HN 0.515 nan 8.150 nan 0.000 0.451 223 T N -0.094 114.459 114.554 -0.003 0.000 2.701 223 T HA 0.024 4.374 4.350 -0.000 0.000 0.263 223 T C 2.299 177.002 174.700 0.006 0.000 1.040 223 T CA 1.791 63.893 62.100 0.003 0.000 1.147 223 T CB -0.585 68.287 68.868 0.005 0.000 0.865 223 T HN 0.659 nan 8.240 nan 0.000 0.426 224 A N 1.098 123.922 122.820 0.006 0.000 1.873 224 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 224 A C 2.597 180.187 177.584 0.010 0.000 1.193 224 A CA 1.847 53.890 52.037 0.009 0.000 0.629 224 A CB -1.260 17.745 19.000 0.009 0.000 0.826 224 A HN 0.332 nan 8.150 nan 0.000 0.447 225 V N 0.124 120.043 119.914 0.010 0.000 2.231 225 V HA -0.344 3.776 4.120 -0.000 0.000 0.248 225 V C 2.516 178.621 176.094 0.019 0.000 1.054 225 V CA 2.567 64.878 62.300 0.018 0.000 1.015 225 V CB -0.791 31.044 31.823 0.019 0.000 0.638 225 V HN 0.570 nan 8.190 nan 0.000 0.444 226 K N -0.466 119.943 120.400 0.015 0.000 2.044 226 K HA -0.239 4.081 4.320 -0.000 0.000 0.210 226 K C 2.178 178.786 176.600 0.013 0.000 1.049 226 K CA 2.085 58.381 56.287 0.015 0.000 0.927 226 K CB -0.472 32.035 32.500 0.012 0.000 0.713 226 K HN 0.440 nan 8.250 nan 0.000 0.443 227 L N 1.244 122.473 121.223 0.010 0.000 1.955 227 L HA -0.236 4.104 4.340 -0.000 0.000 0.213 227 L C 2.172 179.047 176.870 0.009 0.000 1.072 227 L CA 1.445 56.289 54.840 0.007 0.000 0.755 227 L CB -0.360 41.702 42.059 0.004 0.000 0.888 227 L HN 0.173 nan 8.230 nan 0.000 0.432 228 L N 0.067 121.297 121.223 0.012 0.000 2.089 228 L HA -0.286 4.054 4.340 -0.000 0.000 0.213 228 L C 2.829 179.710 176.870 0.018 0.000 1.079 228 L CA 1.304 56.153 54.840 0.015 0.000 0.758 228 L CB -0.737 41.335 42.059 0.022 0.000 0.891 228 L HN 0.300 nan 8.230 nan 0.000 0.433 229 K N -0.028 120.384 120.400 0.020 0.000 2.057 229 K HA -0.199 4.121 4.320 -0.000 0.000 0.206 229 K C 1.956 178.566 176.600 0.016 0.000 1.050 229 K CA 1.250 57.550 56.287 0.022 0.000 0.935 229 K CB -0.273 32.242 32.500 0.025 0.000 0.715 229 K HN 0.381 nan 8.250 nan 0.000 0.439 230 E N 0.919 121.126 120.200 0.013 0.000 2.265 230 E HA -0.171 4.179 4.350 -0.000 0.000 0.196 230 E C 1.168 177.773 176.600 0.007 0.000 0.996 230 E CA 0.767 57.172 56.400 0.010 0.000 0.832 230 E CB 0.198 29.902 29.700 0.008 0.000 0.756 230 E HN 0.321 nan 8.360 nan 0.000 0.491 231 Q N -1.088 118.717 119.800 0.007 0.000 2.320 231 Q HA 0.097 4.437 4.340 -0.000 0.000 0.201 231 Q C 0.641 176.645 176.000 0.008 0.000 0.910 231 Q CA 0.368 56.174 55.803 0.005 0.000 0.946 231 Q CB 0.887 29.626 28.738 0.003 0.000 1.062 231 Q HN 0.405 nan 8.270 nan 0.000 0.503 232 G N 0.744 109.551 108.800 0.011 0.000 2.137 232 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.237 232 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.237 232 G C 0.201 175.110 174.900 0.016 0.000 1.002 232 G CA 0.038 45.145 45.100 0.012 0.000 0.702 232 G HN 0.503 nan 8.290 nan 0.000 0.515 233 A N -0.693 122.139 122.820 0.020 0.000 2.406 233 A HA 0.719 5.039 4.320 -0.000 0.000 0.243 233 A C 1.115 178.716 177.584 0.029 0.000 1.082 233 A CA 1.082 53.136 52.037 0.027 0.000 0.786 233 A CB 0.524 19.543 19.000 0.033 0.000 1.029 233 A HN 0.462 nan 8.150 nan 0.000 0.495 234 K N 0.487 120.907 120.400 0.033 0.000 3.946 234 K HA 0.206 4.526 4.320 -0.000 0.000 0.173 234 K C 0.227 176.852 176.600 0.041 0.000 1.146 234 K CA -0.414 55.893 56.287 0.032 0.000 1.694 234 K CB -0.126 32.391 32.500 0.028 0.000 2.333 234 K HN 0.603 nan 8.250 nan 0.000 0.498 235 K N 2.081 122.508 120.400 0.044 0.000 2.349 235 K HA 0.206 4.526 4.320 -0.000 0.000 0.288 235 K C -0.907 175.739 176.600 0.077 0.000 1.058 235 K CA 0.055 56.375 56.287 0.055 0.000 0.953 235 K CB 0.149 32.677 32.500 0.046 0.000 0.997 235 K HN 0.276 nan 8.250 nan 0.000 0.477 236 I N 6.150 126.772 120.570 0.087 0.000 2.433 236 I HA 0.367 4.537 4.170 -0.000 0.000 0.292 236 I C -0.305 175.895 176.117 0.138 0.000 1.001 236 I CA -0.886 60.479 61.300 0.109 0.000 1.119 236 I CB 1.702 39.753 38.000 0.084 0.000 1.289 236 I HN 0.480 nan 8.210 nan 0.000 0.438 237 I N 4.980 125.666 120.570 0.194 0.000 2.436 237 I HA 0.531 4.701 4.170 -0.000 0.000 0.289 237 I C -0.099 176.141 176.117 0.204 0.000 1.010 237 I CA -0.582 60.862 61.300 0.240 0.000 1.098 237 I CB 2.065 40.264 38.000 0.331 0.000 1.266 237 I HN 0.618 nan 8.210 nan 0.000 0.434 238 A N 5.355 128.246 122.820 0.117 0.000 2.276 238 A HA 0.899 5.219 4.320 -0.000 0.000 0.316 238 A C -0.381 177.207 177.584 0.008 0.000 1.229 238 A CA -0.324 51.714 52.037 0.001 0.000 0.851 238 A CB 1.019 20.008 19.000 -0.018 0.000 1.165 238 A HN 0.795 nan 8.150 nan 0.000 0.513 239 A N 1.052 123.814 122.820 -0.097 0.000 2.423 239 A HA 0.865 5.185 4.320 -0.000 0.000 0.304 239 A C -0.263 177.245 177.584 -0.126 0.000 1.104 239 A CA -0.033 51.977 52.037 -0.045 0.000 0.757 239 A CB 0.946 20.022 19.000 0.126 0.000 1.313 239 A HN 2.417 nan 8.150 nan 0.000 0.423 240 C N -0.748 118.480 119.300 -0.119 0.000 3.307 240 C HA 0.630 5.090 4.460 -0.000 0.000 0.333 240 C C 0.954 175.818 174.990 -0.211 0.000 1.291 240 C CA -0.192 58.724 59.018 -0.170 0.000 1.273 240 C CB 0.370 28.030 27.740 -0.133 0.000 1.580 240 C HN 0.765 nan 8.230 nan 0.000 0.481 241 V N 0.617 120.331 119.914 -0.332 0.000 2.283 241 V HA -0.023 4.097 4.120 -0.000 0.000 0.243 241 V C 1.032 176.844 176.094 -0.470 0.000 1.039 241 V CA 1.577 63.593 62.300 -0.473 0.000 1.016 241 V CB -0.675 30.698 31.823 -0.750 0.000 0.650 241 V HN 0.876 nan 8.190 nan 0.000 0.449 242 H N 1.602 120.631 119.070 -0.068 0.000 2.661 242 H HA 0.282 4.838 4.556 -0.000 0.000 0.290 242 H C -2.428 172.760 175.328 -0.233 0.000 1.082 242 H CA -2.474 53.514 56.048 -0.101 0.000 1.234 242 H CB 0.631 30.381 29.762 -0.021 0.000 1.387 242 H HN 0.291 nan 8.280 nan 0.000 0.476 243 P HA 0.022 nan 4.420 nan 0.000 0.225 243 P C 1.125 178.237 177.300 -0.314 0.000 1.813 243 P CA -0.127 62.876 63.100 -0.161 0.000 1.013 243 P CB 0.119 31.780 31.700 -0.066 0.000 1.961 244 V N 2.168 121.715 119.914 -0.611 0.000 2.392 244 V HA -0.244 3.876 4.120 -0.000 0.000 0.249 244 V C 1.647 177.572 176.094 -0.283 0.000 1.059 244 V CA 0.957 62.750 62.300 -0.845 0.000 1.051 244 V CB -1.189 30.210 31.823 -0.706 0.000 0.658 244 V HN 0.400 nan 8.190 nan 0.000 0.455 245 L N 0.007 121.113 121.223 -0.196 0.000 3.995 245 L HA -0.220 4.120 4.340 -0.000 0.000 0.513 245 L C 0.076 176.904 176.870 -0.071 0.000 1.147 245 L CA 0.126 54.898 54.840 -0.113 0.000 0.703 245 L CB -1.608 40.398 42.059 -0.089 0.000 1.306 245 L HN 0.293 nan 8.230 nan 0.000 0.779 246 I N 1.244 121.770 120.570 -0.073 0.000 2.634 246 I HA 0.242 4.412 4.170 -0.000 0.000 0.284 246 I C 1.782 177.879 176.117 -0.033 0.000 1.124 246 I CA 1.061 62.336 61.300 -0.042 0.000 1.417 246 I CB 0.845 38.819 38.000 -0.045 0.000 1.396 246 I HN 0.678 nan 8.210 nan 0.000 0.571 247 G N 5.477 114.266 108.800 -0.017 0.000 2.660 247 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.321 247 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.321 247 G C 0.459 175.349 174.900 -0.016 0.000 1.246 247 G CA 0.686 45.779 45.100 -0.013 0.000 1.000 247 G HN 0.887 nan 8.290 nan 0.000 0.550 248 D N 1.624 122.012 120.400 -0.019 0.000 2.336 248 D HA 0.553 5.193 4.640 -0.000 0.000 0.228 248 D C 1.995 178.268 176.300 -0.046 0.000 1.120 248 D CA 1.452 55.441 54.000 -0.019 0.000 0.839 248 D CB -0.388 40.407 40.800 -0.007 0.000 0.932 248 D HN 0.887 nan 8.370 nan 0.000 0.509 249 A N 1.079 123.862 122.820 -0.062 0.000 1.896 249 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 249 A C 2.217 179.707 177.584 -0.156 0.000 1.206 249 A CA 1.439 53.420 52.037 -0.093 0.000 0.647 249 A CB -0.922 18.021 19.000 -0.095 0.000 0.828 249 A HN 0.386 nan 8.150 nan 0.000 0.455 250 L N -0.430 120.679 121.223 -0.189 0.000 1.989 250 L HA -0.239 4.101 4.340 -0.000 0.000 0.211 250 L C 2.698 179.317 176.870 -0.418 0.000 1.071 250 L CA 1.790 56.391 54.840 -0.399 0.000 0.749 250 L CB -0.647 41.242 42.059 -0.283 0.000 0.890 250 L HN 0.637 nan 8.230 nan 0.000 0.431 251 N N 0.516 119.154 118.700 -0.104 0.000 2.149 251 N HA -0.271 4.469 4.740 -0.000 0.000 0.188 251 N C 1.875 177.387 175.510 0.003 0.000 1.019 251 N CA 1.536 54.615 53.050 0.047 0.000 0.857 251 N CB 0.061 38.584 38.487 0.061 0.000 0.997 251 N HN 0.308 nan 8.380 nan 0.000 0.426 252 K N 0.626 120.991 120.400 -0.058 0.000 2.026 252 K HA -0.072 4.248 4.320 -0.000 0.000 0.208 252 K C 2.304 178.873 176.600 -0.052 0.000 1.048 252 K CA 0.973 57.234 56.287 -0.043 0.000 0.929 252 K CB -0.033 32.434 32.500 -0.054 0.000 0.713 252 K HN 0.178 nan 8.250 nan 0.000 0.439 253 L N -0.375 120.766 121.223 -0.138 0.000 2.056 253 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 253 L C 2.321 179.182 176.870 -0.014 0.000 1.078 253 L CA 1.335 56.100 54.840 -0.125 0.000 0.749 253 L CB -0.648 41.269 42.059 -0.236 0.000 0.901 253 L HN 0.296 nan 8.230 nan 0.000 0.433 254 Y N -0.087 120.219 120.300 0.011 0.000 2.165 254 Y HA -0.259 4.291 4.550 -0.000 0.000 0.286 254 Y C 2.944 178.852 175.900 0.013 0.000 1.155 254 Y CA 0.860 58.968 58.100 0.014 0.000 1.164 254 Y CB -0.165 38.303 38.460 0.013 0.000 0.978 254 Y HN 0.166 nan 8.280 nan 0.000 0.513 255 S N 0.041 115.839 115.700 0.163 0.000 2.368 255 S HA -0.186 4.284 4.470 -0.000 0.000 0.224 255 S C 2.247 176.888 174.600 0.069 0.000 1.029 255 S CA 0.845 59.101 58.200 0.094 0.000 0.988 255 S CB -0.507 62.731 63.200 0.063 0.000 0.838 255 S HN 0.512 nan 8.310 nan 0.000 0.462 256 A N 0.548 123.403 122.820 0.057 0.000 2.076 256 A HA 0.246 4.566 4.320 -0.000 0.000 0.220 256 A C 1.845 179.460 177.584 0.052 0.000 1.160 256 A CA 1.628 53.690 52.037 0.041 0.000 0.653 256 A CB -0.853 18.161 19.000 0.024 0.000 0.801 256 A HN 1.013 nan 8.150 nan 0.000 0.455 257 G N -2.176 106.671 108.800 0.078 0.000 2.192 257 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.193 257 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.193 257 G C 0.360 175.317 174.900 0.095 0.000 0.999 257 G CA 0.261 45.408 45.100 0.077 0.000 0.659 257 G HN 1.623 nan 8.290 nan 0.000 0.503 258 V N -0.727 119.260 119.914 0.121 0.000 3.032 258 V HA 0.582 4.702 4.120 -0.000 0.000 0.307 258 V C 1.439 177.629 176.094 0.160 0.000 1.097 258 V CA 1.223 63.605 62.300 0.137 0.000 1.191 258 V CB 1.397 33.307 31.823 0.145 0.000 0.964 258 V HN 0.265 nan 8.190 nan 0.000 0.494 259 E N 1.331 121.611 120.200 0.134 0.000 2.190 259 E HA 0.135 4.484 4.350 -0.000 0.000 0.191 259 E C 0.675 177.354 176.600 0.132 0.000 0.978 259 E CA 1.318 57.782 56.400 0.106 0.000 0.839 259 E CB 0.286 30.039 29.700 0.088 0.000 0.787 259 E HN 0.973 nan 8.360 nan 0.000 0.473 260 E N -1.303 119.011 120.200 0.190 0.000 2.388 260 E HA 0.364 4.714 4.350 -0.000 0.000 0.280 260 E C -1.717 175.025 176.600 0.237 0.000 1.019 260 E CA -0.692 55.849 56.400 0.235 0.000 0.806 260 E CB 1.532 31.353 29.700 0.201 0.000 1.246 260 E HN -0.114 nan 8.360 nan 0.000 0.443 261 V N 2.598 122.657 119.914 0.241 0.000 2.540 261 V HA 0.643 4.763 4.120 -0.000 0.000 0.302 261 V C -0.795 175.347 176.094 0.080 0.000 1.035 261 V CA -0.760 61.608 62.300 0.113 0.000 0.873 261 V CB 1.591 33.415 31.823 0.001 0.000 0.992 261 V HN 0.474 nan 8.190 nan 0.000 0.428 262 V N 3.677 123.607 119.914 0.026 0.000 2.733 262 V HA 0.976 5.096 4.120 -0.000 0.000 0.306 262 V C 0.047 176.081 176.094 -0.100 0.000 1.084 262 V CA 0.432 62.686 62.300 -0.077 0.000 0.905 262 V CB 1.918 33.634 31.823 -0.179 0.000 1.010 262 V HN 1.046 nan 8.190 nan 0.000 0.424 263 G N 3.033 111.757 108.800 -0.127 0.000 2.730 263 G HA2 0.727 4.687 3.960 -0.000 0.000 0.289 263 G HA3 0.727 4.687 3.960 -0.000 0.000 0.289 263 G C -0.259 174.568 174.900 -0.121 0.000 1.341 263 G CA 0.047 45.079 45.100 -0.113 0.000 0.932 263 G HN 1.032 nan 8.290 nan 0.000 0.481 264 T N -2.419 112.075 114.554 -0.100 0.000 2.888 264 T HA 0.419 4.769 4.350 -0.000 0.000 0.283 264 T C 0.291 174.978 174.700 -0.022 0.000 1.013 264 T CA 0.267 62.323 62.100 -0.074 0.000 0.938 264 T CB 1.561 70.381 68.868 -0.080 0.000 1.298 264 T HN 0.460 nan 8.240 nan 0.000 0.580 265 D N -0.586 119.812 120.400 -0.004 0.000 2.561 265 D HA 0.086 4.726 4.640 -0.000 0.000 0.232 265 D C 1.472 177.805 176.300 0.055 0.000 1.198 265 D CA -0.086 53.926 54.000 0.020 0.000 0.826 265 D CB -0.590 40.215 40.800 0.009 0.000 0.992 265 D HN 0.679 nan 8.370 nan 0.000 0.490 266 T N -3.872 110.748 114.554 0.110 0.000 3.067 266 T HA 0.043 4.393 4.350 -0.000 0.000 0.257 266 T C 0.141 174.979 174.700 0.230 0.000 1.105 266 T CA 0.107 62.330 62.100 0.205 0.000 1.104 266 T CB -0.363 68.730 68.868 0.375 0.000 0.925 266 T HN 0.240 nan 8.240 nan 0.000 0.498 267 Y N 0.623 120.925 120.300 0.003 0.000 2.330 267 Y HA 0.510 5.060 4.550 -0.000 0.000 0.324 267 Y C -1.099 174.750 175.900 -0.085 0.000 1.093 267 Y CA -1.929 56.106 58.100 -0.108 0.000 1.103 267 Y CB 1.378 39.693 38.460 -0.242 0.000 1.183 267 Y HN 0.095 nan 8.280 nan 0.000 0.433 268 L N 6.314 127.449 121.223 -0.146 0.000 2.513 268 L HA 0.434 4.774 4.340 -0.000 0.000 0.272 268 L C -0.324 176.565 176.870 0.032 0.000 1.187 268 L CA 0.850 55.651 54.840 -0.064 0.000 0.895 268 L CB -0.063 41.921 42.059 -0.125 0.000 1.147 268 L HN 0.689 nan 8.230 nan 0.000 0.483 269 S N 1.873 117.601 115.700 0.048 0.000 2.688 269 S HA 0.452 4.922 4.470 -0.000 0.000 0.275 269 S C 0.221 174.837 174.600 0.027 0.000 1.175 269 S CA -0.726 57.507 58.200 0.054 0.000 0.818 269 S CB 0.906 64.145 63.200 0.065 0.000 1.157 269 S HN 0.619 nan 8.310 nan 0.000 0.482 270 E N 0.060 120.279 120.200 0.031 0.000 2.511 270 E HA 0.078 4.428 4.350 -0.000 0.000 0.196 270 E C 0.819 177.442 176.600 0.039 0.000 1.066 270 E CA 0.791 57.212 56.400 0.036 0.000 0.871 270 E CB 0.030 29.762 29.700 0.053 0.000 0.863 270 E HN 0.594 nan 8.360 nan 0.000 0.520 271 V N -2.756 117.172 119.914 0.023 0.000 2.925 271 V HA 0.264 4.384 4.120 -0.000 0.000 0.361 271 V C 0.190 176.261 176.094 -0.038 0.000 1.361 271 V CA -0.585 61.719 62.300 0.007 0.000 1.184 271 V CB 0.754 32.589 31.823 0.020 0.000 1.245 271 V HN -0.102 nan 8.190 nan 0.000 0.575 272 S N 1.603 117.287 115.700 -0.027 0.000 3.983 272 S HA 0.295 4.764 4.470 -0.000 0.000 0.194 272 S C 1.152 175.713 174.600 -0.064 0.000 1.464 272 S CA -0.285 57.890 58.200 -0.042 0.000 1.021 272 S CB 0.025 63.220 63.200 -0.009 0.000 1.424 272 S HN 0.726 nan 8.310 nan 0.000 0.473 273 K N 0.439 120.763 120.400 -0.126 0.000 2.296 273 K HA 0.074 4.394 4.320 -0.000 0.000 0.200 273 K C 0.316 176.823 176.600 -0.155 0.000 1.048 273 K CA 0.509 56.708 56.287 -0.146 0.000 0.966 273 K CB 0.183 32.534 32.500 -0.247 0.000 0.754 273 K HN 0.255 nan 8.250 nan 0.000 0.466 274 V N 0.941 120.741 119.914 -0.189 0.000 2.483 274 V HA 0.190 4.310 4.120 -0.000 0.000 0.295 274 V C -0.185 175.875 176.094 -0.056 0.000 1.035 274 V CA -0.836 61.395 62.300 -0.115 0.000 0.896 274 V CB 1.671 33.408 31.823 -0.143 0.000 0.986 274 V HN 0.050 nan 8.190 nan 0.000 0.447 275 S N 2.292 117.979 115.700 -0.022 0.000 2.565 275 S HA 0.457 4.927 4.470 -0.000 0.000 0.290 275 S C 0.514 175.106 174.600 -0.013 0.000 1.150 275 S CA -0.351 57.843 58.200 -0.011 0.000 1.058 275 S CB 1.697 64.897 63.200 0.002 0.000 1.032 275 S HN 0.871 nan 8.310 nan 0.000 0.510 276 V N 2.692 122.599 119.914 -0.010 0.000 3.542 276 V HA 0.434 4.554 4.120 -0.000 0.000 0.296 276 V C 1.847 177.933 176.094 -0.014 0.000 1.364 276 V CA 0.548 62.840 62.300 -0.013 0.000 1.118 276 V CB -0.868 30.950 31.823 -0.007 0.000 0.972 276 V HN 0.850 nan 8.190 nan 0.000 0.430 277 A N 1.631 124.443 122.820 -0.013 0.000 1.903 277 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 277 A C 2.123 179.689 177.584 -0.030 0.000 1.191 277 A CA 2.626 54.650 52.037 -0.022 0.000 0.638 277 A CB -0.554 18.430 19.000 -0.026 0.000 0.823 277 A HN 0.677 nan 8.150 nan 0.000 0.451 278 E N -0.608 119.575 120.200 -0.028 0.000 2.107 278 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 278 E C 1.946 178.527 176.600 -0.032 0.000 0.982 278 E CA 1.013 57.395 56.400 -0.031 0.000 0.809 278 E CB -0.276 29.408 29.700 -0.026 0.000 0.756 278 E HN 0.423 nan 8.360 nan 0.000 0.459 279 V N 1.616 121.512 119.914 -0.029 0.000 2.392 279 V HA -0.267 3.853 4.120 -0.000 0.000 0.249 279 V C 2.199 178.268 176.094 -0.042 0.000 1.059 279 V CA 1.534 63.814 62.300 -0.033 0.000 1.051 279 V CB -0.425 31.381 31.823 -0.027 0.000 0.658 279 V HN 0.266 nan 8.190 nan 0.000 0.455 280 I N -0.568 119.979 120.570 -0.039 0.000 2.233 280 I HA -0.162 4.008 4.170 -0.000 0.000 0.243 280 I C 2.408 178.494 176.117 -0.051 0.000 1.093 280 I CA 1.044 62.316 61.300 -0.047 0.000 1.380 280 I CB -0.419 37.559 38.000 -0.037 0.000 1.067 280 I HN 0.121 nan 8.210 nan 0.000 0.413 281 V N 1.084 120.971 119.914 -0.046 0.000 2.324 281 V HA -0.319 3.801 4.120 -0.000 0.000 0.250 281 V C 1.797 177.861 176.094 -0.049 0.000 1.060 281 V CA 2.024 64.296 62.300 -0.047 0.000 1.042 281 V CB -0.725 31.071 31.823 -0.046 0.000 0.650 281 V HN 0.440 nan 8.190 nan 0.000 0.450 282 D N -0.395 119.975 120.400 -0.049 0.000 2.371 282 D HA -0.028 4.612 4.640 -0.000 0.000 0.221 282 D C 1.786 178.049 176.300 -0.062 0.000 0.986 282 D CA 0.788 54.758 54.000 -0.051 0.000 0.899 282 D CB 0.100 40.872 40.800 -0.047 0.000 0.902 282 D HN 0.395 nan 8.370 nan 0.000 0.530 283 L N -0.109 121.072 121.223 -0.071 0.000 2.554 283 L HA 0.158 4.498 4.340 -0.000 0.000 0.225 283 L C 1.140 177.961 176.870 -0.083 0.000 1.104 283 L CA 0.006 54.792 54.840 -0.091 0.000 0.866 283 L CB 0.282 42.275 42.059 -0.111 0.000 1.047 283 L HN -0.104 nan 8.230 nan 0.000 0.468 284 L N 0.000 121.183 121.223 -0.066 0.000 2.949 284 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 284 L CA 0.000 54.806 54.840 -0.057 0.000 0.813 284 L CB 0.000 42.030 42.059 -0.048 0.000 0.961 284 L HN 0.000 nan 8.230 nan 0.000 0.502