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 2dd5_1_L DATA FIRST_RESID 24 DATA SEQUENCE VSDFEILEMA VRELAIEKGL FSAEDHRVWK DYVHTLGPLP AARLVAKAWL DATA SEQUENCE DPEYKKLCIE DGVEASKAVG VNWVTSPPTQ FGTPSDYCNL RVLADSPTLK DATA SEQUENCE HVVVCTLXSX YPRPILGQSP EWYRSPNYRR RLVRWPRQVL AEFGLQLPSE DATA SEQUENCE VQIRVADSNQ KTRYIVMPVR PEGTDGWTED QLAEIVTRDC LIGVAVPKPG DATA SEQUENCE ITVNAKRPVL KANRPV 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 24 V HA 0.000 nan 4.120 nan 0.000 0.244 24 V C 0.000 176.114 176.094 0.033 0.000 1.182 24 V CA 0.000 62.319 62.300 0.032 0.000 1.235 24 V CB 0.000 31.837 31.823 0.023 0.000 1.184 25 S N 1.926 117.660 115.700 0.057 0.000 2.669 25 S HA 0.378 4.848 4.470 -0.000 0.000 0.270 25 S C 0.658 175.261 174.600 0.006 0.000 1.225 25 S CA -0.311 57.923 58.200 0.056 0.000 0.991 25 S CB 1.346 64.642 63.200 0.161 0.000 0.987 25 S HN 0.713 nan 8.310 nan 0.000 0.552 26 D N 0.226 120.561 120.400 -0.109 0.000 2.218 26 D HA -0.055 4.585 4.640 -0.000 0.000 0.204 26 D C 1.382 177.572 176.300 -0.184 0.000 0.976 26 D CA 1.202 55.083 54.000 -0.197 0.000 0.853 26 D CB -0.257 40.340 40.800 -0.338 0.000 0.939 26 D HN 0.578 nan 8.370 nan 0.000 0.481 27 F N 1.649 121.607 119.950 0.014 0.000 2.146 27 F HA -0.049 4.478 4.527 -0.000 0.000 0.298 27 F C 2.459 178.270 175.800 0.018 0.000 1.096 27 F CA 0.768 58.778 58.000 0.017 0.000 1.275 27 F CB -0.449 38.562 39.000 0.018 0.000 1.008 27 F HN -0.079 nan 8.300 nan 0.000 0.480 28 E N -0.009 120.311 120.200 0.199 0.000 2.106 28 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 28 E C 2.306 178.950 176.600 0.073 0.000 0.984 28 E CA 0.856 57.328 56.400 0.120 0.000 0.806 28 E CB -0.093 29.664 29.700 0.095 0.000 0.750 28 E HN 0.242 nan 8.360 nan 0.000 0.458 29 I N 0.913 121.510 120.570 0.046 0.000 2.142 29 I HA -0.221 3.949 4.170 -0.000 0.000 0.240 29 I C 2.466 178.596 176.117 0.023 0.000 1.078 29 I CA 0.927 62.239 61.300 0.019 0.000 1.343 29 I CB -0.845 37.151 38.000 -0.006 0.000 1.046 29 I HN 0.204 nan 8.210 nan 0.000 0.405 30 L N 1.091 122.330 121.223 0.027 0.000 2.083 30 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 30 L C 2.525 179.430 176.870 0.057 0.000 1.083 30 L CA 1.857 56.718 54.840 0.035 0.000 0.752 30 L CB -0.859 41.224 42.059 0.040 0.000 0.899 30 L HN 0.224 nan 8.230 nan 0.000 0.433 31 E N -0.498 119.752 120.200 0.083 0.000 2.031 31 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 31 E C 2.080 178.711 176.600 0.052 0.000 0.994 31 E CA 1.613 58.063 56.400 0.083 0.000 0.800 31 E CB -0.150 29.609 29.700 0.098 0.000 0.752 31 E HN 0.420 nan 8.360 nan 0.000 0.447 32 M N 0.325 119.947 119.600 0.037 0.000 2.080 32 M HA -0.152 4.328 4.480 -0.000 0.000 0.260 32 M C 2.420 178.720 176.300 -0.000 0.000 1.068 32 M CA 1.484 56.791 55.300 0.012 0.000 1.109 32 M CB -1.250 31.357 32.600 0.011 0.000 1.342 32 M HN 0.147 nan 8.290 nan 0.000 0.405 33 A N -0.160 122.664 122.820 0.006 0.000 1.883 33 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 33 A C 2.397 179.977 177.584 -0.008 0.000 1.186 33 A CA 1.996 54.031 52.037 -0.004 0.000 0.624 33 A CB -1.057 17.942 19.000 -0.001 0.000 0.822 33 A HN 0.304 nan 8.150 nan 0.000 0.444 34 V N -0.072 119.849 119.914 0.012 0.000 2.295 34 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 34 V C 2.680 178.777 176.094 0.005 0.000 1.049 34 V CA 2.391 64.703 62.300 0.020 0.000 1.024 34 V CB -0.802 31.055 31.823 0.057 0.000 0.648 34 V HN 0.675 nan 8.190 nan 0.000 0.447 35 R N -0.073 120.437 120.500 0.017 0.000 2.073 35 R HA -0.178 4.162 4.340 -0.000 0.000 0.234 35 R C 2.316 178.551 176.300 -0.109 0.000 1.134 35 R CA 1.892 57.989 56.100 -0.006 0.000 0.952 35 R CB -0.208 30.061 30.300 -0.051 0.000 0.850 35 R HN 0.608 nan 8.270 nan 0.000 0.433 36 E N 0.305 120.455 120.200 -0.082 0.000 2.077 36 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 36 E C 2.100 178.630 176.600 -0.116 0.000 0.989 36 E CA 1.328 57.673 56.400 -0.092 0.000 0.800 36 E CB -0.066 29.600 29.700 -0.057 0.000 0.746 36 E HN 0.367 nan 8.360 nan 0.000 0.452 37 L N 0.509 121.672 121.223 -0.100 0.000 2.046 37 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 37 L C 2.607 179.377 176.870 -0.166 0.000 1.077 37 L CA 1.020 55.799 54.840 -0.102 0.000 0.747 37 L CB -0.465 41.555 42.059 -0.066 0.000 0.896 37 L HN 0.144 nan 8.230 nan 0.000 0.432 38 A N 0.221 122.895 122.820 -0.243 0.000 1.902 38 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 38 A C 2.198 179.449 177.584 -0.555 0.000 1.181 38 A CA 1.603 53.382 52.037 -0.430 0.000 0.623 38 A CB -0.637 17.970 19.000 -0.655 0.000 0.818 38 A HN 0.371 nan 8.150 nan 0.000 0.443 39 I N -0.772 119.487 120.570 -0.518 0.000 2.286 39 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 39 I C 2.455 178.451 176.117 -0.201 0.000 1.104 39 I CA 1.435 62.516 61.300 -0.367 0.000 1.397 39 I CB -0.450 37.409 38.000 -0.234 0.000 1.072 39 I HN 0.406 nan 8.210 nan 0.000 0.417 40 E N 0.768 120.873 120.200 -0.158 0.000 2.110 40 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 40 E C 1.669 178.212 176.600 -0.094 0.000 0.988 40 E CA 0.862 57.201 56.400 -0.101 0.000 0.804 40 E CB 0.112 29.764 29.700 -0.080 0.000 0.745 40 E HN 0.245 nan 8.360 nan 0.000 0.458 41 K N -0.530 119.800 120.400 -0.116 0.000 2.444 41 K HA 0.061 4.381 4.320 -0.000 0.000 0.193 41 K C 0.964 177.511 176.600 -0.087 0.000 1.024 41 K CA 0.695 56.928 56.287 -0.090 0.000 1.077 41 K CB 0.678 33.126 32.500 -0.086 0.000 0.833 41 K HN 0.266 nan 8.250 nan 0.000 0.517 42 G N 1.864 110.596 108.800 -0.112 0.000 2.160 42 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.251 42 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.251 42 G C 0.803 175.660 174.900 -0.072 0.000 1.008 42 G CA 0.453 45.504 45.100 -0.081 0.000 0.724 42 G HN 0.308 nan 8.290 nan 0.000 0.514 43 L N -1.680 119.461 121.223 -0.137 0.000 2.072 43 L HA 0.281 4.621 4.340 -0.000 0.000 0.205 43 L C 1.430 178.338 176.870 0.063 0.000 1.079 43 L CA 1.612 56.416 54.840 -0.061 0.000 0.752 43 L CB -0.360 41.640 42.059 -0.099 0.000 0.906 43 L HN 0.601 nan 8.230 nan 0.000 0.436 44 F N -2.588 117.371 119.950 0.015 0.000 2.668 44 F HA 0.586 5.113 4.527 -0.000 0.000 0.309 44 F C -0.228 175.591 175.800 0.032 0.000 1.117 44 F CA -1.663 56.353 58.000 0.027 0.000 0.951 44 F CB 0.685 39.703 39.000 0.030 0.000 1.323 44 F HN -0.174 nan 8.300 nan 0.000 0.451 45 S N 0.887 116.800 115.700 0.355 0.000 2.693 45 S HA 0.713 5.183 4.470 -0.000 0.000 0.276 45 S C 0.921 175.713 174.600 0.319 0.000 1.192 45 S CA -0.261 58.071 58.200 0.220 0.000 0.994 45 S CB 1.341 64.625 63.200 0.141 0.000 1.012 45 S HN 1.389 nan 8.310 nan 0.000 0.550 46 A N 0.478 123.406 122.820 0.181 0.000 1.933 46 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 46 A C 2.068 179.767 177.584 0.192 0.000 1.175 46 A CA 1.945 54.090 52.037 0.180 0.000 0.628 46 A CB -1.280 17.774 19.000 0.090 0.000 0.814 46 A HN 0.987 nan 8.150 nan 0.000 0.444 47 E N 0.675 120.962 120.200 0.145 0.000 2.051 47 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 47 E C 1.401 178.078 176.600 0.128 0.000 0.991 47 E CA 1.756 58.223 56.400 0.113 0.000 0.799 47 E CB -0.281 29.467 29.700 0.080 0.000 0.748 47 E HN 0.535 nan 8.360 nan 0.000 0.449 48 D N -0.427 120.071 120.400 0.163 0.000 2.116 48 D HA -0.214 4.426 4.640 -0.000 0.000 0.193 48 D C 1.874 178.240 176.300 0.110 0.000 0.998 48 D CA 1.409 55.490 54.000 0.136 0.000 0.836 48 D CB -0.567 40.329 40.800 0.159 0.000 0.951 48 D HN 0.377 nan 8.370 nan 0.000 0.449 49 H N 1.059 120.158 119.070 0.048 0.000 2.353 49 H HA 0.006 4.562 4.556 -0.000 0.000 0.300 49 H C 2.154 177.510 175.328 0.047 0.000 1.090 49 H CA 1.287 57.330 56.048 -0.009 0.000 1.327 49 H CB 0.281 30.097 29.762 0.089 0.000 1.383 49 H HN 0.072 nan 8.280 nan 0.000 0.508 50 R N -0.240 120.364 120.500 0.174 0.000 2.075 50 R HA -0.082 4.258 4.340 -0.000 0.000 0.232 50 R C 2.576 178.881 176.300 0.008 0.000 1.126 50 R CA 1.191 57.346 56.100 0.091 0.000 0.963 50 R CB -0.208 30.146 30.300 0.091 0.000 0.858 50 R HN 0.122 nan 8.270 nan 0.000 0.435 51 V N 0.256 120.181 119.914 0.018 0.000 2.407 51 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 51 V C 1.962 178.000 176.094 -0.093 0.000 1.055 51 V CA 1.423 63.703 62.300 -0.033 0.000 1.049 51 V CB -0.499 31.313 31.823 -0.018 0.000 0.662 51 V HN 0.538 nan 8.190 nan 0.000 0.455 52 W N 1.006 122.201 121.300 -0.176 0.000 2.381 52 W HA -0.122 4.538 4.660 -0.000 0.000 0.301 52 W C 2.381 178.769 176.519 -0.219 0.000 1.205 52 W CA 1.647 58.876 57.345 -0.194 0.000 1.285 52 W CB -0.128 29.151 29.460 -0.301 0.000 1.133 52 W HN 0.253 nan 8.180 nan 0.000 0.521 53 K N -0.119 120.186 120.400 -0.158 0.000 2.097 53 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 53 K C 1.432 177.688 176.600 -0.573 0.000 1.049 53 K CA 1.703 57.775 56.287 -0.359 0.000 0.933 53 K CB -0.320 32.006 32.500 -0.291 0.000 0.717 53 K HN -0.052 nan 8.250 nan 0.000 0.442 54 D N 0.114 120.322 120.400 -0.320 0.000 2.117 54 D HA -0.181 4.459 4.640 -0.000 0.000 0.197 54 D C 1.748 177.922 176.300 -0.211 0.000 0.987 54 D CA 1.033 54.906 54.000 -0.211 0.000 0.829 54 D CB -0.305 40.439 40.800 -0.093 0.000 0.961 54 D HN 0.165 nan 8.370 nan 0.000 0.460 55 Y N 1.937 121.987 120.300 -0.417 0.000 2.145 55 Y HA -0.226 4.324 4.550 -0.000 0.000 0.286 55 Y C 2.235 177.886 175.900 -0.415 0.000 1.145 55 Y CA 0.978 58.790 58.100 -0.481 0.000 1.148 55 Y CB -0.610 37.372 38.460 -0.797 0.000 0.981 55 Y HN -0.212 nan 8.280 nan 0.000 0.507 56 V N 0.547 120.104 119.914 -0.595 0.000 2.324 56 V HA -0.396 3.724 4.120 -0.000 0.000 0.250 56 V C 2.183 178.102 176.094 -0.292 0.000 1.060 56 V CA 2.555 64.562 62.300 -0.488 0.000 1.042 56 V CB -0.948 30.707 31.823 -0.279 0.000 0.650 56 V HN 0.575 nan 8.190 nan 0.000 0.450 57 H N -0.008 118.916 119.070 -0.243 0.000 2.489 57 H HA -0.117 4.439 4.556 -0.000 0.000 0.293 57 H C 2.357 177.566 175.328 -0.198 0.000 1.066 57 H CA 1.385 57.326 56.048 -0.179 0.000 1.305 57 H CB 0.034 29.724 29.762 -0.119 0.000 1.386 57 H HN 0.640 nan 8.280 nan 0.000 0.551 58 T N -0.982 113.480 114.554 -0.153 0.000 3.088 58 T HA 0.070 4.420 4.350 -0.000 0.000 0.259 58 T C 0.842 175.401 174.700 -0.235 0.000 1.122 58 T CA -0.069 61.925 62.100 -0.175 0.000 1.095 58 T CB -0.183 68.576 68.868 -0.181 0.000 0.930 58 T HN 0.068 nan 8.240 nan 0.000 0.508 59 L N 1.209 122.236 121.223 -0.326 0.000 2.453 59 L HA 0.648 4.988 4.340 -0.000 0.000 0.261 59 L C 1.030 177.795 176.870 -0.174 0.000 1.179 59 L CA -0.043 54.613 54.840 -0.307 0.000 0.813 59 L CB 0.493 42.313 42.059 -0.398 0.000 1.110 59 L HN 0.514 nan 8.230 nan 0.000 0.466 60 G N 0.593 109.311 108.800 -0.138 0.000 2.322 60 G HA2 0.209 4.169 3.960 -0.000 0.000 0.295 60 G HA3 0.209 4.169 3.960 -0.000 0.000 0.295 60 G C -2.780 172.084 174.900 -0.059 0.000 1.369 60 G CA -0.371 44.680 45.100 -0.081 0.000 0.821 60 G HN 0.347 nan 8.290 nan 0.000 0.536 61 P HA 0.115 nan 4.420 nan 0.000 0.245 61 P C 1.845 179.130 177.300 -0.026 0.000 1.206 61 P CA 0.149 63.236 63.100 -0.022 0.000 0.781 61 P CB 0.354 32.055 31.700 0.001 0.000 0.994 62 L N 0.139 121.343 121.223 -0.030 0.000 2.012 62 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 62 L C -0.249 176.605 176.870 -0.027 0.000 1.073 62 L CA 2.056 56.880 54.840 -0.026 0.000 0.748 62 L CB -2.515 39.526 42.059 -0.029 0.000 0.891 62 L HN 0.060 nan 8.230 nan 0.000 0.431 63 P HA -0.136 nan 4.420 nan 0.000 0.217 63 P C 1.473 178.772 177.300 -0.002 0.000 1.150 63 P CA 1.651 64.741 63.100 -0.017 0.000 0.832 63 P CB 0.027 31.712 31.700 -0.025 0.000 0.787 64 A N -0.012 122.801 122.820 -0.012 0.000 1.930 64 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 64 A C 2.292 179.846 177.584 -0.049 0.000 1.175 64 A CA 1.848 53.875 52.037 -0.016 0.000 0.627 64 A CB -1.555 17.427 19.000 -0.030 0.000 0.815 64 A HN 0.177 nan 8.150 nan 0.000 0.443 65 A N -0.417 122.373 122.820 -0.049 0.000 1.933 65 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 65 A C 2.179 179.711 177.584 -0.086 0.000 1.175 65 A CA 1.422 53.417 52.037 -0.070 0.000 0.628 65 A CB -0.383 18.601 19.000 -0.028 0.000 0.814 65 A HN 0.362 nan 8.150 nan 0.000 0.444 66 R N -0.537 119.936 120.500 -0.044 0.000 2.092 66 R HA -0.028 4.312 4.340 -0.000 0.000 0.231 66 R C 2.141 178.428 176.300 -0.022 0.000 1.119 66 R CA 1.262 57.343 56.100 -0.032 0.000 0.970 66 R CB -1.434 28.855 30.300 -0.019 0.000 0.864 66 R HN 0.648 nan 8.270 nan 0.000 0.440 67 L N 0.713 121.943 121.223 0.013 0.000 2.042 67 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 67 L C 2.015 178.900 176.870 0.024 0.000 1.076 67 L CA 1.265 56.179 54.840 0.123 0.000 0.749 67 L CB -0.157 41.960 42.059 0.097 0.000 0.893 67 L HN -0.114 nan 8.230 nan 0.000 0.432 68 V N 0.262 120.063 119.914 -0.189 0.000 2.307 68 V HA -0.268 3.852 4.120 -0.000 0.000 0.245 68 V C 2.851 178.537 176.094 -0.680 0.000 1.045 68 V CA 1.702 63.700 62.300 -0.504 0.000 1.024 68 V CB -1.057 30.374 31.823 -0.653 0.000 0.651 68 V HN 0.613 nan 8.190 nan 0.000 0.449 69 A N -0.331 122.239 122.820 -0.416 0.000 1.902 69 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 69 A C 2.288 179.903 177.584 0.051 0.000 1.181 69 A CA 2.025 53.988 52.037 -0.123 0.000 0.623 69 A CB -0.447 18.570 19.000 0.029 0.000 0.818 69 A HN 0.545 nan 8.150 nan 0.000 0.443 70 K N -0.411 120.007 120.400 0.029 0.000 2.057 70 K HA -0.049 4.271 4.320 -0.000 0.000 0.207 70 K C 2.291 179.033 176.600 0.236 0.000 1.049 70 K CA 1.078 57.402 56.287 0.062 0.000 0.931 70 K CB -0.305 32.120 32.500 -0.125 0.000 0.714 70 K HN 0.448 nan 8.250 nan 0.000 0.440 71 A N 0.808 123.796 122.820 0.282 0.000 1.930 71 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 71 A C 1.662 179.401 177.584 0.258 0.000 1.175 71 A CA 1.019 53.204 52.037 0.247 0.000 0.627 71 A CB -0.656 18.347 19.000 0.005 0.000 0.815 71 A HN 0.366 nan 8.150 nan 0.000 0.443 72 W N -0.052 121.312 121.300 0.106 0.000 2.388 72 W HA -0.001 4.659 4.660 -0.000 0.000 0.294 72 W C 1.852 178.410 176.519 0.065 0.000 1.212 72 W CA 0.705 58.091 57.345 0.068 0.000 1.271 72 W CB -0.977 28.516 29.460 0.055 0.000 1.126 72 W HN 0.260 nan 8.180 nan 0.000 0.535 73 L N -0.713 120.697 121.223 0.310 0.000 2.446 73 L HA 0.050 4.390 4.340 -0.000 0.000 0.219 73 L C 0.123 177.080 176.870 0.145 0.000 1.116 73 L CA 0.722 55.678 54.840 0.193 0.000 0.844 73 L CB -0.272 41.884 42.059 0.162 0.000 0.970 73 L HN -0.278 nan 8.230 nan 0.000 0.457 74 D N -0.655 119.846 120.400 0.169 0.000 2.389 74 D HA 0.209 4.849 4.640 -0.000 0.000 0.256 74 D C -2.021 174.382 176.300 0.172 0.000 1.239 74 D CA -1.963 52.126 54.000 0.148 0.000 0.925 74 D CB 1.829 42.705 40.800 0.128 0.000 1.145 74 D HN -0.240 nan 8.370 nan 0.000 0.542 75 P HA -0.133 nan 4.420 nan 0.000 0.216 75 P C 1.104 178.458 177.300 0.090 0.000 1.150 75 P CA 0.922 64.083 63.100 0.101 0.000 0.843 75 P CB 0.510 32.255 31.700 0.074 0.000 0.787 76 E N -1.625 118.635 120.200 0.099 0.000 2.072 76 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 76 E C 1.982 178.653 176.600 0.118 0.000 0.985 76 E CA 1.163 57.617 56.400 0.089 0.000 0.801 76 E CB -1.045 28.706 29.700 0.085 0.000 0.750 76 E HN 0.375 nan 8.360 nan 0.000 0.452 77 Y N 2.051 122.362 120.300 0.020 0.000 2.200 77 Y HA -0.162 4.388 4.550 -0.000 0.000 0.290 77 Y C 2.407 178.312 175.900 0.008 0.000 1.137 77 Y CA 1.793 59.900 58.100 0.011 0.000 1.163 77 Y CB -0.106 38.362 38.460 0.012 0.000 0.988 77 Y HN -0.078 nan 8.280 nan 0.000 0.518 78 K N 0.516 120.913 120.400 -0.005 0.000 2.063 78 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 78 K C 2.036 178.569 176.600 -0.112 0.000 1.048 78 K CA 1.972 58.207 56.287 -0.086 0.000 0.928 78 K CB -0.136 32.387 32.500 0.039 0.000 0.713 78 K HN 0.284 nan 8.250 nan 0.000 0.442 79 K N 0.381 120.749 120.400 -0.052 0.000 2.097 79 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 79 K C 2.136 178.685 176.600 -0.086 0.000 1.049 79 K CA 1.245 57.504 56.287 -0.047 0.000 0.933 79 K CB -0.202 32.291 32.500 -0.012 0.000 0.717 79 K HN 0.130 nan 8.250 nan 0.000 0.442 80 L N 1.191 122.344 121.223 -0.117 0.000 2.046 80 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 80 L C 2.123 178.868 176.870 -0.210 0.000 1.077 80 L CA 1.673 56.432 54.840 -0.135 0.000 0.747 80 L CB -0.562 41.432 42.059 -0.107 0.000 0.896 80 L HN 0.180 nan 8.230 nan 0.000 0.432 81 C N -0.166 118.926 119.300 -0.348 0.000 2.398 81 C HA -0.195 4.265 4.460 -0.000 0.000 0.276 81 C C 2.723 177.593 174.990 -0.200 0.000 1.222 81 C CA 1.241 60.057 59.018 -0.337 0.000 1.746 81 C CB -1.009 26.483 27.740 -0.414 0.000 2.039 81 C HN 0.601 nan 8.230 nan 0.000 0.470 82 I N 0.447 120.925 120.570 -0.153 0.000 2.315 82 I HA -0.150 4.020 4.170 -0.000 0.000 0.248 82 I C 2.584 178.650 176.117 -0.085 0.000 1.117 82 I CA 1.607 62.847 61.300 -0.100 0.000 1.404 82 I CB -0.433 37.529 38.000 -0.064 0.000 1.071 82 I HN 0.319 nan 8.210 nan 0.000 0.419 83 E N 0.404 120.553 120.200 -0.085 0.000 2.216 83 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 83 E C 0.330 176.882 176.600 -0.080 0.000 0.973 83 E CA 0.759 57.119 56.400 -0.068 0.000 0.851 83 E CB 0.374 30.043 29.700 -0.051 0.000 0.804 83 E HN 0.155 nan 8.360 nan 0.000 0.477 84 D N -0.852 119.487 120.400 -0.102 0.000 2.586 84 D HA 0.208 4.848 4.640 -0.000 0.000 0.254 84 D C 0.802 177.017 176.300 -0.142 0.000 1.248 84 D CA 0.217 54.153 54.000 -0.108 0.000 0.843 84 D CB 0.399 41.153 40.800 -0.075 0.000 1.332 84 D HN 0.167 nan 8.370 nan 0.000 0.523 85 G N 0.548 109.238 108.800 -0.183 0.000 2.469 85 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.220 85 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.220 85 G C 1.592 176.347 174.900 -0.242 0.000 1.136 85 G CA 1.068 46.034 45.100 -0.223 0.000 0.759 85 G HN 0.407 nan 8.290 nan 0.000 0.562 86 V N 0.742 120.487 119.914 -0.282 0.000 2.287 86 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 86 V C 2.671 178.732 176.094 -0.055 0.000 1.053 86 V CA 2.376 64.523 62.300 -0.254 0.000 1.027 86 V CB -0.357 31.346 31.823 -0.199 0.000 0.646 86 V HN 0.477 nan 8.190 nan 0.000 0.447 87 E N 0.729 120.903 120.200 -0.043 0.000 2.072 87 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 87 E C 2.124 178.756 176.600 0.054 0.000 0.985 87 E CA 1.609 58.017 56.400 0.014 0.000 0.801 87 E CB -0.528 29.172 29.700 -0.000 0.000 0.750 87 E HN 0.495 nan 8.360 nan 0.000 0.452 88 A N -0.046 122.781 122.820 0.011 0.000 1.933 88 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 88 A C 2.417 180.112 177.584 0.185 0.000 1.175 88 A CA 1.855 53.929 52.037 0.062 0.000 0.628 88 A CB -1.008 17.856 19.000 -0.227 0.000 0.814 88 A HN 0.322 nan 8.150 nan 0.000 0.444 89 S N -0.387 115.392 115.700 0.130 0.000 2.419 89 S HA -0.190 4.280 4.470 -0.000 0.000 0.235 89 S C 1.918 176.642 174.600 0.206 0.000 1.019 89 S CA 1.764 60.098 58.200 0.224 0.000 0.982 89 S CB -0.358 63.077 63.200 0.392 0.000 0.789 89 S HN 0.637 nan 8.310 nan 0.000 0.490 90 K N 0.870 121.374 120.400 0.173 0.000 2.103 90 K HA -0.029 4.291 4.320 -0.000 0.000 0.207 90 K C 2.269 178.923 176.600 0.091 0.000 1.048 90 K CA 1.203 57.563 56.287 0.123 0.000 0.930 90 K CB -0.361 32.199 32.500 0.099 0.000 0.716 90 K HN 0.434 nan 8.250 nan 0.000 0.444 91 A N 1.208 124.096 122.820 0.114 0.000 2.125 91 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 91 A C 1.919 179.502 177.584 -0.001 0.000 1.156 91 A CA 1.405 53.462 52.037 0.033 0.000 0.671 91 A CB -0.371 18.616 19.000 -0.023 0.000 0.794 91 A HN 0.204 nan 8.150 nan 0.000 0.459 92 V N -4.532 115.413 119.914 0.053 0.000 3.177 92 V HA 0.595 4.715 4.120 -0.000 0.000 0.342 92 V C 1.095 177.198 176.094 0.016 0.000 1.379 92 V CA 0.284 62.599 62.300 0.025 0.000 1.191 92 V CB -0.849 31.004 31.823 0.050 0.000 1.167 92 V HN 1.290 nan 8.190 nan 0.000 0.471 93 G N 0.214 109.025 108.800 0.019 0.000 2.143 93 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.249 93 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.249 93 G C 0.005 174.905 174.900 0.000 0.000 0.981 93 G CA 0.121 45.223 45.100 0.003 0.000 0.665 93 G HN 0.976 nan 8.290 nan 0.000 0.528 94 V N 1.512 121.443 119.914 0.028 0.000 2.304 94 V HA 0.414 4.534 4.120 -0.000 0.000 0.278 94 V C 0.013 176.150 176.094 0.071 0.000 1.018 94 V CA -1.225 61.071 62.300 -0.007 0.000 0.814 94 V CB 1.494 33.289 31.823 -0.046 0.000 1.021 94 V HN 0.371 nan 8.190 nan 0.000 0.440 95 N N 3.513 122.232 118.700 0.033 0.000 2.462 95 N HA 0.128 4.868 4.740 -0.000 0.000 0.242 95 N C 0.525 176.084 175.510 0.082 0.000 1.010 95 N CA -0.339 52.774 53.050 0.106 0.000 0.939 95 N CB 1.037 39.555 38.487 0.050 0.000 1.127 95 N HN 0.621 nan 8.380 nan 0.000 0.509 96 W N 2.926 124.230 121.300 0.005 0.000 2.387 96 W HA -0.097 4.563 4.660 -0.000 0.000 0.272 96 W C 1.871 178.393 176.519 0.004 0.000 1.224 96 W CA 0.341 57.693 57.345 0.012 0.000 1.210 96 W CB -0.136 29.337 29.460 0.022 0.000 1.125 96 W HN 0.403 nan 8.180 nan 0.000 0.572 97 V N -0.818 119.206 119.914 0.183 0.000 2.492 97 V HA -0.133 3.987 4.120 -0.000 0.000 0.241 97 V C 2.277 178.375 176.094 0.007 0.000 1.041 97 V CA 2.236 64.603 62.300 0.112 0.000 1.057 97 V CB -0.968 30.927 31.823 0.119 0.000 0.711 97 V HN 0.241 nan 8.190 nan 0.000 0.468 98 T N -3.928 110.618 114.554 -0.014 0.000 3.044 98 T HA 0.043 4.393 4.350 -0.000 0.000 0.250 98 T C 1.822 176.435 174.700 -0.146 0.000 1.081 98 T CA 0.953 63.010 62.100 -0.071 0.000 1.040 98 T CB 0.307 69.155 68.868 -0.033 0.000 0.962 98 T HN 0.234 nan 8.240 nan 0.000 0.506 99 S N 2.649 118.255 115.700 -0.157 0.000 2.368 99 S HA 0.119 4.589 4.470 -0.000 0.000 0.224 99 S C -1.644 172.665 174.600 -0.486 0.000 1.029 99 S CA 0.283 58.359 58.200 -0.206 0.000 0.988 99 S CB -0.814 62.315 63.200 -0.119 0.000 0.838 99 S HN 0.488 nan 8.310 nan 0.000 0.462 100 P HA 0.175 nan 4.420 nan 0.000 0.272 100 P C -2.110 174.699 177.300 -0.819 0.000 1.223 100 P CA -1.260 61.114 63.100 -1.210 0.000 0.784 100 P CB 0.216 31.452 31.700 -0.773 0.000 0.923 101 P HA -0.189 nan 4.420 nan 0.000 0.219 101 P C 1.377 178.499 177.300 -0.298 0.000 1.146 101 P CA 1.713 64.533 63.100 -0.466 0.000 0.808 101 P CB -0.459 31.007 31.700 -0.390 0.000 0.779 102 T N -4.793 109.540 114.554 -0.367 0.000 2.867 102 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 102 T C 1.080 175.493 174.700 -0.478 0.000 1.057 102 T CA 0.774 62.520 62.100 -0.590 0.000 1.136 102 T CB -0.704 67.321 68.868 -1.405 0.000 0.874 102 T HN -0.013 nan 8.240 nan 0.000 0.466 103 Q N -0.271 119.326 119.800 -0.337 0.000 2.465 103 Q HA -0.163 4.177 4.340 -0.000 0.000 0.248 103 Q C 0.085 176.106 176.000 0.035 0.000 0.819 103 Q CA 1.440 57.171 55.803 -0.119 0.000 1.219 103 Q CB -2.556 26.165 28.738 -0.028 0.000 1.472 103 Q HN 0.945 nan 8.270 nan 0.000 0.630 104 F N -2.894 117.062 119.950 0.010 0.000 2.802 104 F HA 0.598 5.125 4.527 0.000 0.000 0.346 104 F C 0.829 176.664 175.800 0.059 0.000 1.229 104 F CA 0.081 58.104 58.000 0.038 0.000 1.142 104 F CB 0.367 39.391 39.000 0.040 0.000 1.146 104 F HN 0.239 nan 8.300 nan 0.000 0.510 105 G N 1.433 110.240 108.800 0.013 0.000 2.758 105 G HA2 0.102 4.062 3.960 -0.000 0.000 0.686 105 G HA3 0.102 4.062 3.960 -0.000 0.000 0.686 105 G C -0.232 174.645 174.900 -0.037 0.000 1.389 105 G CA -0.525 44.603 45.100 0.047 0.000 0.845 105 G HN 1.065 nan 8.290 nan 0.000 0.572 106 T N -0.331 114.233 114.554 0.016 0.000 2.926 106 T HA 0.520 4.870 4.350 -0.000 0.000 0.307 106 T C -0.816 173.891 174.700 0.011 0.000 1.059 106 T CA -0.331 61.838 62.100 0.116 0.000 1.122 106 T CB 1.576 70.567 68.868 0.206 0.000 0.972 106 T HN 0.328 nan 8.240 nan 0.000 0.545 107 P HA -0.014 nan 4.420 nan 0.000 0.218 107 P C 1.487 178.558 177.300 -0.383 0.000 1.149 107 P CA 0.775 63.822 63.100 -0.088 0.000 0.817 107 P CB 0.089 31.739 31.700 -0.083 0.000 0.785 108 S N -1.242 114.278 115.700 -0.299 0.000 2.470 108 S HA -0.005 4.465 4.470 -0.000 0.000 0.222 108 S C 1.217 175.617 174.600 -0.334 0.000 1.024 108 S CA 0.744 58.750 58.200 -0.322 0.000 0.931 108 S CB -0.334 62.803 63.200 -0.105 0.000 0.791 108 S HN 0.229 nan 8.310 nan 0.000 0.513 109 D N -0.264 120.024 120.400 -0.187 0.000 2.366 109 D HA 0.201 4.841 4.640 -0.000 0.000 0.205 109 D C -0.109 176.347 176.300 0.261 0.000 1.022 109 D CA 0.140 54.195 54.000 0.091 0.000 0.868 109 D CB 0.163 41.059 40.800 0.161 0.000 0.953 109 D HN 0.314 nan 8.370 nan 0.000 0.514 110 Y N -0.678 119.767 120.300 0.242 0.000 2.658 110 Y HA -0.353 4.197 4.550 -0.000 0.000 0.455 110 Y C 0.662 176.758 175.900 0.328 0.000 1.562 110 Y CA -0.263 57.974 58.100 0.228 0.000 1.748 110 Y CB -0.888 37.654 38.460 0.137 0.000 1.846 110 Y HN 0.057 nan 8.280 nan 0.000 0.407 111 C N 1.200 120.748 119.300 0.413 0.000 2.814 111 C HA 0.311 4.771 4.460 -0.000 0.000 0.242 111 C C 0.293 175.289 174.990 0.010 0.000 1.704 111 C CA -0.513 58.681 59.018 0.294 0.000 1.608 111 C CB -1.068 26.826 27.740 0.257 0.000 2.939 111 C HN 0.570 nan 8.230 nan 0.000 0.512 112 N N 1.937 120.559 118.700 -0.130 0.000 2.752 112 N HA 0.182 4.922 4.740 -0.000 0.000 0.260 112 N C -0.961 174.255 175.510 -0.491 0.000 1.562 112 N CA -0.190 52.694 53.050 -0.277 0.000 0.788 112 N CB 0.652 39.035 38.487 -0.174 0.000 1.192 112 N HN 0.433 nan 8.380 nan 0.000 0.503 113 L N 1.874 122.590 121.223 -0.845 0.000 2.380 113 L HA 0.393 4.733 4.340 -0.000 0.000 0.273 113 L C -0.289 176.278 176.870 -0.505 0.000 1.138 113 L CA 0.238 54.541 54.840 -0.895 0.000 0.832 113 L CB 0.413 41.637 42.059 -1.393 0.000 1.124 113 L HN 0.217 nan 8.230 nan 0.000 0.454 114 R N 3.768 124.048 120.500 -0.367 0.000 2.599 114 R HA 0.626 4.966 4.340 -0.000 0.000 0.295 114 R C -1.488 174.762 176.300 -0.084 0.000 0.963 114 R CA -0.986 55.002 56.100 -0.185 0.000 0.883 114 R CB 2.169 32.419 30.300 -0.083 0.000 1.171 114 R HN 0.490 nan 8.270 nan 0.000 0.450 115 V N 5.151 125.005 119.914 -0.100 0.000 2.370 115 V HA 0.319 4.439 4.120 -0.000 0.000 0.279 115 V C 0.035 176.053 176.094 -0.125 0.000 1.029 115 V CA -0.655 61.584 62.300 -0.103 0.000 0.870 115 V CB 1.401 33.142 31.823 -0.137 0.000 0.984 115 V HN 0.535 nan 8.190 nan 0.000 0.451 116 L N 4.987 126.090 121.223 -0.199 0.000 2.255 116 L HA 0.627 4.967 4.340 -0.000 0.000 0.289 116 L C 0.614 177.264 176.870 -0.366 0.000 1.046 116 L CA -0.287 54.265 54.840 -0.481 0.000 0.816 116 L CB 1.130 42.632 42.059 -0.928 0.000 1.197 116 L HN 0.715 nan 8.230 nan 0.000 0.427 117 A N 2.933 125.656 122.820 -0.161 0.000 2.302 117 A HA 0.371 4.691 4.320 -0.000 0.000 0.295 117 A C -0.273 177.434 177.584 0.205 0.000 1.235 117 A CA -0.645 51.408 52.037 0.026 0.000 0.876 117 A CB 0.122 19.142 19.000 0.034 0.000 1.133 117 A HN 0.609 nan 8.150 nan 0.000 0.533 118 D N 1.257 121.793 120.400 0.226 0.000 2.360 118 D HA 0.493 5.133 4.640 -0.000 0.000 0.242 118 D C 0.706 177.087 176.300 0.135 0.000 1.184 118 D CA 0.749 54.881 54.000 0.221 0.000 0.930 118 D CB 1.211 42.121 40.800 0.183 0.000 1.161 118 D HN 0.670 nan 8.370 nan 0.000 0.447 119 S N -0.982 114.764 115.700 0.076 0.000 2.671 119 S HA 0.519 4.989 4.470 -0.000 0.000 0.277 119 S C -2.493 172.118 174.600 0.018 0.000 1.165 119 S CA -1.075 57.153 58.200 0.046 0.000 0.822 119 S CB 1.737 64.957 63.200 0.035 0.000 1.150 119 S HN 0.005 nan 8.310 nan 0.000 0.479 120 P HA 0.037 nan 4.420 nan 0.000 0.228 120 P C 0.913 178.206 177.300 -0.013 0.000 1.151 120 P CA 1.402 64.497 63.100 -0.008 0.000 0.770 120 P CB -0.138 31.554 31.700 -0.013 0.000 0.786 121 T N -5.173 109.372 114.554 -0.015 0.000 3.132 121 T HA 0.399 4.749 4.350 -0.000 0.000 0.274 121 T C -0.069 174.603 174.700 -0.046 0.000 1.011 121 T CA -0.344 61.741 62.100 -0.026 0.000 0.899 121 T CB -0.214 68.641 68.868 -0.022 0.000 1.089 121 T HN -0.125 nan 8.240 nan 0.000 0.543 122 L N 1.139 122.329 121.223 -0.054 0.000 2.516 122 L HA 0.791 5.131 4.340 -0.000 0.000 0.267 122 L C -1.556 175.231 176.870 -0.138 0.000 0.957 122 L CA -0.864 53.900 54.840 -0.126 0.000 0.860 122 L CB 2.221 44.202 42.059 -0.129 0.000 1.265 122 L HN 0.156 nan 8.230 nan 0.000 0.403 123 K N 2.800 123.084 120.400 -0.192 0.000 2.471 123 K HA 0.663 4.983 4.320 -0.000 0.000 0.252 123 K C -1.517 174.975 176.600 -0.180 0.000 0.938 123 K CA -0.306 55.919 56.287 -0.103 0.000 0.796 123 K CB 0.958 33.442 32.500 -0.026 0.000 1.161 123 K HN 0.733 nan 8.250 nan 0.000 0.425 124 H N 0.824 119.891 119.070 -0.004 0.000 2.502 124 H HA 0.661 5.217 4.556 -0.000 0.000 0.338 124 H C -1.037 174.291 175.328 -0.000 0.000 1.155 124 H CA -0.832 55.202 56.048 -0.024 0.000 1.237 124 H CB 2.000 31.730 29.762 -0.053 0.000 1.534 124 H HN 0.274 nan 8.280 nan 0.000 0.523 125 V N 2.899 122.891 119.914 0.130 0.000 2.808 125 V HA 0.501 4.621 4.120 -0.000 0.000 0.308 125 V C -1.320 174.851 176.094 0.128 0.000 1.099 125 V CA -0.602 61.774 62.300 0.126 0.000 0.920 125 V CB 1.990 33.875 31.823 0.104 0.000 1.014 125 V HN 0.578 nan 8.190 nan 0.000 0.425 126 V N 6.050 126.097 119.914 0.221 0.000 2.769 126 V HA 0.889 5.009 4.120 -0.000 0.000 0.312 126 V C -0.234 176.129 176.094 0.448 0.000 1.058 126 V CA -0.418 62.043 62.300 0.267 0.000 0.952 126 V CB 1.760 33.758 31.823 0.291 0.000 1.019 126 V HN 0.921 nan 8.190 nan 0.000 0.445 127 V N 2.515 122.619 119.914 0.317 0.000 3.242 127 V HA 0.578 4.698 4.120 -0.000 0.000 0.298 127 V C -1.636 174.539 176.094 0.134 0.000 1.352 127 V CA -0.495 61.895 62.300 0.150 0.000 1.052 127 V CB 2.310 34.080 31.823 -0.087 0.000 1.101 127 V HN 1.115 nan 8.190 nan 0.000 0.446 128 C N 3.648 122.950 119.300 0.003 0.000 2.437 128 C HA 0.530 4.990 4.460 -0.000 0.000 0.307 128 C C 1.728 176.730 174.990 0.021 0.000 1.093 128 C CA 0.370 59.445 59.018 0.095 0.000 1.463 128 C CB -0.305 27.546 27.740 0.185 0.000 1.926 128 C HN 1.167 nan 8.230 nan 0.000 0.420 129 T N 2.757 117.322 114.554 0.018 0.000 2.962 129 T HA 0.011 4.361 4.350 -0.000 0.000 0.270 129 T C 0.952 175.669 174.700 0.028 0.000 1.088 129 T CA 0.872 62.974 62.100 0.004 0.000 1.127 129 T CB -0.153 68.710 68.868 -0.008 0.000 0.883 129 T HN 0.669 nan 8.240 nan 0.000 0.493 135 P HA 0.186 nan 4.420 nan 0.000 0.226 135 P C 0.014 177.331 177.300 0.028 0.000 1.783 135 P CA 0.296 63.495 63.100 0.166 0.000 0.980 135 P CB 0.015 31.808 31.700 0.154 0.000 1.967 136 R N 1.133 121.679 120.500 0.077 0.000 2.113 136 R HA -0.161 4.179 4.340 -0.000 0.000 0.244 136 R C -0.660 175.509 176.300 -0.218 0.000 1.142 136 R CA 1.949 58.051 56.100 0.005 0.000 0.953 136 R CB -2.202 28.113 30.300 0.025 0.000 0.860 136 R HN 0.349 nan 8.270 nan 0.000 0.438 137 P HA -0.179 nan 4.420 nan 0.000 0.216 137 P C 1.233 178.244 177.300 -0.482 0.000 1.150 137 P CA 1.355 64.084 63.100 -0.618 0.000 0.843 137 P CB 0.058 31.006 31.700 -1.253 0.000 0.787 138 I N -2.746 117.613 120.570 -0.352 0.000 4.035 138 I HA 0.062 4.232 4.170 -0.000 0.000 0.321 138 I C 1.327 177.401 176.117 -0.071 0.000 1.289 138 I CA 0.295 61.533 61.300 -0.103 0.000 1.236 138 I CB 0.367 38.470 38.000 0.171 0.000 1.076 138 I HN -0.155 nan 8.210 nan 0.000 0.418 139 L N 0.165 121.332 121.223 -0.092 0.000 2.749 139 L HA 0.530 4.870 4.340 -0.000 0.000 0.242 139 L C 0.745 177.622 176.870 0.012 0.000 1.103 139 L CA 0.960 55.754 54.840 -0.077 0.000 0.906 139 L CB 0.371 42.285 42.059 -0.241 0.000 1.228 139 L HN 0.284 nan 8.230 nan 0.000 0.517 140 G N -0.228 108.569 108.800 -0.005 0.000 2.512 140 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.210 140 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.210 140 G C -0.899 174.038 174.900 0.060 0.000 1.295 140 G CA -0.360 44.732 45.100 -0.013 0.000 0.934 140 G HN 0.247 nan 8.290 nan 0.000 0.554 141 Q N 0.374 120.134 119.800 -0.066 0.000 2.299 141 Q HA 0.497 4.837 4.340 -0.000 0.000 0.246 141 Q C 0.843 176.512 176.000 -0.550 0.000 0.935 141 Q CA 0.185 55.860 55.803 -0.213 0.000 0.887 141 Q CB 1.418 30.050 28.738 -0.177 0.000 1.223 141 Q HN 1.031 nan 8.270 nan 0.000 0.439 142 S N 1.710 116.841 115.700 -0.948 0.000 2.576 142 S HA 0.322 4.792 4.470 -0.000 0.000 0.276 142 S C -2.363 171.751 174.600 -0.810 0.000 1.339 142 S CA -1.213 56.096 58.200 -1.486 0.000 1.039 142 S CB 0.322 62.800 63.200 -1.204 0.000 0.902 142 S HN 0.298 nan 8.310 nan 0.000 0.516 143 P HA 0.236 nan 4.420 nan 0.000 0.272 143 P C 0.738 177.658 177.300 -0.633 0.000 1.223 143 P CA -0.316 62.307 63.100 -0.796 0.000 0.784 143 P CB 0.493 31.311 31.700 -1.470 0.000 0.923 144 E N 2.635 122.609 120.200 -0.376 0.000 2.085 144 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 144 E C 1.442 177.987 176.600 -0.091 0.000 0.994 144 E CA 1.764 58.065 56.400 -0.165 0.000 0.801 144 E CB -0.586 29.093 29.700 -0.034 0.000 0.743 144 E HN 0.615 nan 8.360 nan 0.000 0.453 145 W N -0.404 120.903 121.300 0.012 0.000 2.425 145 W HA -0.175 4.485 4.660 -0.000 0.000 0.277 145 W C 1.696 178.187 176.519 -0.046 0.000 1.231 145 W CA 0.573 57.924 57.345 0.010 0.000 1.248 145 W CB -1.288 28.189 29.460 0.028 0.000 1.117 145 W HN 0.137 nan 8.180 nan 0.000 0.568 146 Y N 2.798 122.744 120.300 -0.590 0.000 2.333 146 Y HA -0.112 4.438 4.550 -0.000 0.000 0.290 146 Y C 2.499 178.357 175.900 -0.070 0.000 1.144 146 Y CA 2.248 60.020 58.100 -0.546 0.000 1.228 146 Y CB -0.335 37.624 38.460 -0.836 0.000 0.985 146 Y HN -0.169 nan 8.280 nan 0.000 0.542 147 R N 0.181 120.692 120.500 0.019 0.000 2.297 147 R HA 0.071 4.411 4.340 -0.000 0.000 0.197 147 R C 0.915 177.258 176.300 0.073 0.000 0.943 147 R CA 0.529 56.656 56.100 0.044 0.000 1.038 147 R CB -0.167 30.140 30.300 0.012 0.000 0.957 147 R HN 0.235 nan 8.270 nan 0.000 0.484 148 S N 1.083 116.858 115.700 0.125 0.000 2.562 148 S HA 0.119 4.589 4.470 -0.000 0.000 0.281 148 S C -1.885 172.811 174.600 0.160 0.000 1.333 148 S CA -1.216 57.075 58.200 0.151 0.000 1.052 148 S CB 1.302 64.624 63.200 0.203 0.000 0.884 148 S HN -0.183 nan 8.310 nan 0.000 0.506 149 P HA -0.121 nan 4.420 nan 0.000 0.218 149 P C 1.583 178.960 177.300 0.128 0.000 1.148 149 P CA 0.855 64.017 63.100 0.104 0.000 0.822 149 P CB -0.017 31.732 31.700 0.081 0.000 0.784 150 N N -1.035 117.755 118.700 0.150 0.000 2.058 150 N HA -0.219 4.521 4.740 -0.000 0.000 0.191 150 N C 1.803 177.445 175.510 0.220 0.000 1.037 150 N CA 1.431 54.578 53.050 0.161 0.000 0.848 150 N CB -0.768 37.807 38.487 0.147 0.000 1.021 150 N HN 0.067 nan 8.380 nan 0.000 0.422 151 Y N 1.714 122.103 120.300 0.149 0.000 2.181 151 Y HA -0.043 4.507 4.550 -0.000 0.000 0.288 151 Y C 2.465 178.435 175.900 0.116 0.000 1.146 151 Y CA 1.571 59.782 58.100 0.185 0.000 1.164 151 Y CB -0.191 38.438 38.460 0.281 0.000 0.982 151 Y HN 0.044 nan 8.280 nan 0.000 0.515 152 R N -0.426 120.157 120.500 0.138 0.000 2.148 152 R HA -0.080 4.260 4.340 -0.000 0.000 0.227 152 R C 2.278 178.578 176.300 -0.000 0.000 1.103 152 R CA 1.357 57.465 56.100 0.012 0.000 0.983 152 R CB -0.129 30.202 30.300 0.052 0.000 0.874 152 R HN 0.340 nan 8.270 nan 0.000 0.451 153 R N -0.187 120.348 120.500 0.059 0.000 2.080 153 R HA 0.079 4.419 4.340 -0.000 0.000 0.222 153 R C 2.205 178.580 176.300 0.126 0.000 1.107 153 R CA 0.837 56.989 56.100 0.086 0.000 0.980 153 R CB 0.092 30.471 30.300 0.132 0.000 0.879 153 R HN 0.117 nan 8.270 nan 0.000 0.439 154 R N 0.152 120.753 120.500 0.168 0.000 2.090 154 R HA 0.020 4.360 4.340 -0.000 0.000 0.219 154 R C 2.204 178.601 176.300 0.162 0.000 1.100 154 R CA 0.469 56.760 56.100 0.319 0.000 0.991 154 R CB -0.381 30.106 30.300 0.312 0.000 0.893 154 R HN 0.058 nan 8.270 nan 0.000 0.443 155 L N 1.653 122.835 121.223 -0.068 0.000 2.013 155 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 155 L C 2.313 179.119 176.870 -0.107 0.000 1.073 155 L CA 1.659 56.412 54.840 -0.146 0.000 0.753 155 L CB -0.373 41.402 42.059 -0.474 0.000 0.890 155 L HN 0.082 nan 8.230 nan 0.000 0.432 156 V N -2.676 117.154 119.914 -0.139 0.000 2.759 156 V HA -0.187 3.933 4.120 -0.000 0.000 0.256 156 V C 2.504 178.472 176.094 -0.209 0.000 1.080 156 V CA 1.992 64.206 62.300 -0.144 0.000 1.101 156 V CB -0.966 30.780 31.823 -0.129 0.000 0.698 156 V HN 0.586 nan 8.190 nan 0.000 0.477 157 R N -1.486 118.825 120.500 -0.315 0.000 2.195 157 R HA 0.136 4.476 4.340 -0.000 0.000 0.197 157 R C 0.817 176.703 176.300 -0.690 0.000 0.990 157 R CA 0.352 56.057 56.100 -0.658 0.000 1.048 157 R CB 0.372 29.935 30.300 -1.229 0.000 0.997 157 R HN 0.617 nan 8.270 nan 0.000 0.502 158 W N 1.759 123.045 121.300 -0.023 0.000 1.505 158 W HA 0.312 4.972 4.660 -0.000 0.000 0.300 158 W C -2.181 174.335 176.519 -0.005 0.000 0.826 158 W CA -1.680 55.658 57.345 -0.011 0.000 2.485 158 W CB 1.172 30.630 29.460 -0.004 0.000 2.163 158 W HN 0.051 nan 8.180 nan 0.000 0.518 159 P HA -0.234 nan 4.420 nan 0.000 0.216 159 P C 1.637 179.004 177.300 0.113 0.000 1.153 159 P CA 1.736 64.888 63.100 0.087 0.000 0.858 159 P CB 0.367 32.080 31.700 0.022 0.000 0.789 160 R N -0.038 120.525 120.500 0.104 0.000 2.091 160 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 160 R C 2.473 178.838 176.300 0.109 0.000 1.136 160 R CA 1.532 57.688 56.100 0.093 0.000 0.959 160 R CB -1.011 29.335 30.300 0.078 0.000 0.856 160 R HN 0.314 nan 8.270 nan 0.000 0.437 161 Q N 0.024 119.906 119.800 0.137 0.000 2.079 161 Q HA -0.043 4.297 4.340 -0.000 0.000 0.200 161 Q C 2.272 178.337 176.000 0.107 0.000 0.974 161 Q CA 1.022 56.886 55.803 0.102 0.000 0.840 161 Q CB -0.291 28.498 28.738 0.085 0.000 0.898 161 Q HN 0.062 nan 8.270 nan 0.000 0.430 162 V N 0.501 120.513 119.914 0.163 0.000 2.358 162 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 162 V C 2.076 178.352 176.094 0.305 0.000 1.047 162 V CA 1.479 63.906 62.300 0.211 0.000 1.035 162 V CB -0.523 31.454 31.823 0.257 0.000 0.658 162 V HN 0.339 nan 8.190 nan 0.000 0.452 163 L N 0.068 121.443 121.223 0.254 0.000 2.083 163 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 163 L C 2.721 179.718 176.870 0.212 0.000 1.083 163 L CA 1.505 56.497 54.840 0.253 0.000 0.752 163 L CB -0.779 41.363 42.059 0.138 0.000 0.899 163 L HN 0.374 nan 8.230 nan 0.000 0.433 164 A N -0.140 122.759 122.820 0.133 0.000 1.933 164 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 164 A C 2.135 179.752 177.584 0.056 0.000 1.175 164 A CA 1.658 53.744 52.037 0.081 0.000 0.628 164 A CB -0.410 18.621 19.000 0.051 0.000 0.814 164 A HN 0.450 nan 8.150 nan 0.000 0.444 165 E N -1.437 118.784 120.200 0.034 0.000 2.153 165 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 165 E C 1.128 177.636 176.600 -0.154 0.000 0.988 165 E CA 0.998 57.346 56.400 -0.087 0.000 0.811 165 E CB -0.199 29.403 29.700 -0.163 0.000 0.746 165 E HN 0.720 nan 8.360 nan 0.000 0.466 166 F N -0.469 119.451 119.950 -0.050 0.000 2.811 166 F HA 0.155 4.682 4.527 -0.000 0.000 0.301 166 F C 1.565 177.343 175.800 -0.037 0.000 1.151 166 F CA 0.790 58.745 58.000 -0.075 0.000 1.412 166 F CB 0.708 39.661 39.000 -0.079 0.000 1.113 166 F HN 0.064 nan 8.300 nan 0.000 0.579 167 G N 0.896 109.772 108.800 0.126 0.000 2.132 167 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.234 167 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.234 167 G C -0.364 174.588 174.900 0.088 0.000 0.989 167 G CA 0.043 45.192 45.100 0.082 0.000 0.676 167 G HN 0.243 nan 8.290 nan 0.000 0.522 168 L N 0.500 121.789 121.223 0.110 0.000 2.325 168 L HA 0.852 5.192 4.340 -0.000 0.000 0.281 168 L C -0.350 176.562 176.870 0.069 0.000 1.004 168 L CA -0.936 53.955 54.840 0.084 0.000 0.823 168 L CB 1.767 43.877 42.059 0.084 0.000 1.236 168 L HN 0.322 nan 8.230 nan 0.000 0.415 169 Q N 3.833 123.662 119.800 0.049 0.000 2.347 169 Q HA 0.717 5.057 4.340 -0.000 0.000 0.271 169 Q C -2.009 174.008 176.000 0.027 0.000 1.064 169 Q CA -0.715 55.111 55.803 0.038 0.000 0.800 169 Q CB 2.046 30.803 28.738 0.032 0.000 1.304 169 Q HN 0.713 nan 8.270 nan 0.000 0.438 170 L N 3.609 124.845 121.223 0.022 0.000 2.333 170 L HA 0.639 4.979 4.340 -0.000 0.000 0.263 170 L C -2.223 174.651 176.870 0.007 0.000 1.014 170 L CA -1.831 53.016 54.840 0.012 0.000 0.820 170 L CB 1.596 43.659 42.059 0.007 0.000 1.352 170 L HN 0.653 nan 8.230 nan 0.000 0.421 171 P HA 0.037 nan 4.420 nan 0.000 0.266 171 P C 0.454 177.753 177.300 -0.002 0.000 1.193 171 P CA 0.051 63.150 63.100 -0.001 0.000 0.770 171 P CB 0.543 32.240 31.700 -0.006 0.000 0.836 172 S N 1.367 117.067 115.700 -0.001 0.000 2.419 172 S HA -0.189 4.281 4.470 -0.000 0.000 0.233 172 S C 1.415 176.010 174.600 -0.007 0.000 1.016 172 S CA 1.098 59.297 58.200 -0.001 0.000 0.974 172 S CB -0.623 62.578 63.200 0.001 0.000 0.786 172 S HN 0.666 nan 8.310 nan 0.000 0.492 173 E N 1.612 121.807 120.200 -0.009 0.000 2.371 173 E HA 0.065 4.415 4.350 -0.000 0.000 0.194 173 E C 0.397 176.986 176.600 -0.019 0.000 1.012 173 E CA 0.128 56.520 56.400 -0.013 0.000 0.860 173 E CB -0.626 29.067 29.700 -0.012 0.000 0.811 173 E HN 0.401 nan 8.360 nan 0.000 0.502 174 V N 2.645 122.547 119.914 -0.020 0.000 2.655 174 V HA -0.064 4.056 4.120 -0.000 0.000 0.300 174 V C 0.579 176.649 176.094 -0.040 0.000 1.044 174 V CA 0.121 62.403 62.300 -0.029 0.000 1.095 174 V CB 0.951 32.759 31.823 -0.025 0.000 0.952 174 V HN 0.312 nan 8.190 nan 0.000 0.485 175 Q N 4.835 124.601 119.800 -0.057 0.000 2.323 175 Q HA 0.225 4.565 4.340 -0.000 0.000 0.257 175 Q C -0.817 175.120 176.000 -0.105 0.000 1.022 175 Q CA -0.530 55.227 55.803 -0.075 0.000 0.919 175 Q CB 0.560 29.247 28.738 -0.085 0.000 1.220 175 Q HN 0.563 nan 8.270 nan 0.000 0.427 176 I N 4.940 125.461 120.570 -0.083 0.000 2.325 176 I HA 0.258 4.428 4.170 -0.000 0.000 0.291 176 I C 0.173 176.224 176.117 -0.110 0.000 1.019 176 I CA 0.044 61.291 61.300 -0.088 0.000 1.302 176 I CB 1.098 39.073 38.000 -0.041 0.000 1.401 176 I HN 0.681 nan 8.210 nan 0.000 0.485 177 R N 6.016 126.417 120.500 -0.165 0.000 2.393 177 R HA 0.562 4.902 4.340 -0.000 0.000 0.315 177 R C -1.490 174.770 176.300 -0.067 0.000 0.952 177 R CA -0.486 55.532 56.100 -0.136 0.000 0.842 177 R CB 1.470 31.648 30.300 -0.203 0.000 1.163 177 R HN 0.392 nan 8.270 nan 0.000 0.450 178 V N 3.744 123.625 119.914 -0.054 0.000 2.465 178 V HA 0.492 4.612 4.120 -0.000 0.000 0.279 178 V C 0.123 176.179 176.094 -0.063 0.000 1.045 178 V CA -0.570 61.705 62.300 -0.041 0.000 0.938 178 V CB 1.341 33.132 31.823 -0.053 0.000 0.986 178 V HN 0.896 nan 8.190 nan 0.000 0.467 179 A N 3.454 126.219 122.820 -0.092 0.000 2.271 179 A HA 0.580 4.900 4.320 -0.000 0.000 0.317 179 A C -0.481 177.070 177.584 -0.056 0.000 1.245 179 A CA -0.466 51.443 52.037 -0.213 0.000 0.857 179 A CB 0.631 19.242 19.000 -0.649 0.000 1.175 179 A HN 0.750 nan 8.150 nan 0.000 0.512 180 D N 2.508 122.921 120.400 0.022 0.000 2.412 180 D HA 0.292 4.932 4.640 -0.000 0.000 0.224 180 D C -0.255 176.178 176.300 0.221 0.000 1.093 180 D CA -0.008 54.051 54.000 0.098 0.000 0.850 180 D CB 0.829 41.656 40.800 0.045 0.000 1.046 180 D HN 0.252 nan 8.370 nan 0.000 0.507 181 S N 3.998 119.883 115.700 0.307 0.000 3.900 181 S HA 0.011 4.481 4.470 -0.000 0.000 0.248 181 S C 1.304 176.017 174.600 0.188 0.000 1.310 181 S CA -0.712 57.682 58.200 0.323 0.000 0.915 181 S CB -0.376 63.028 63.200 0.339 0.000 1.588 181 S HN 0.528 nan 8.310 nan 0.000 0.472 182 N N 1.417 120.200 118.700 0.139 0.000 2.280 182 N HA 0.010 4.750 4.740 -0.000 0.000 0.192 182 N C 0.510 176.055 175.510 0.059 0.000 1.109 182 N CA 0.099 53.204 53.050 0.092 0.000 0.855 182 N CB 0.253 38.781 38.487 0.068 0.000 0.974 182 N HN 0.365 nan 8.380 nan 0.000 0.482 183 Q N 0.714 120.534 119.800 0.034 0.000 3.106 183 Q HA 0.346 4.686 4.340 -0.000 0.000 0.219 183 Q C 0.439 176.385 176.000 -0.091 0.000 1.139 183 Q CA -0.362 55.420 55.803 -0.035 0.000 0.458 183 Q CB 0.169 28.872 28.738 -0.058 0.000 5.120 183 Q HN 0.066 nan 8.270 nan 0.000 0.295 184 K N 0.518 120.788 120.400 -0.216 0.000 2.374 184 K HA 0.235 4.555 4.320 -0.000 0.000 0.196 184 K C -0.111 176.409 176.600 -0.132 0.000 1.023 184 K CA 0.169 56.254 56.287 -0.337 0.000 1.103 184 K CB 0.543 32.672 32.500 -0.618 0.000 0.848 184 K HN 0.255 nan 8.250 nan 0.000 0.528 185 T N 1.843 116.293 114.554 -0.173 0.000 2.882 185 T HA 0.286 4.636 4.350 -0.000 0.000 0.287 185 T C -0.052 174.410 174.700 -0.397 0.000 0.992 185 T CA -0.514 61.394 62.100 -0.319 0.000 1.076 185 T CB 1.009 69.612 68.868 -0.442 0.000 0.961 185 T HN -0.043 nan 8.240 nan 0.000 0.490 186 R N 1.850 122.091 120.500 -0.431 0.000 2.740 186 R HA 0.522 4.862 4.340 -0.000 0.000 0.282 186 R C -1.358 174.659 176.300 -0.470 0.000 0.969 186 R CA -0.670 55.256 56.100 -0.291 0.000 0.918 186 R CB 1.451 31.771 30.300 0.032 0.000 1.175 186 R HN 0.617 nan 8.270 nan 0.000 0.464 187 Y N 1.421 121.701 120.300 -0.032 0.000 2.524 187 Y HA 0.621 5.171 4.550 -0.000 0.000 0.344 187 Y C 0.617 176.457 175.900 -0.100 0.000 1.012 187 Y CA -1.154 56.899 58.100 -0.079 0.000 1.068 187 Y CB 1.802 40.231 38.460 -0.052 0.000 1.249 187 Y HN 0.462 nan 8.280 nan 0.000 0.468 188 I N -1.120 119.487 120.570 0.061 0.000 2.730 188 I HA 0.809 4.979 4.170 -0.000 0.000 0.298 188 I C -1.506 174.592 176.117 -0.031 0.000 1.089 188 I CA -1.294 59.995 61.300 -0.019 0.000 1.041 188 I CB 2.022 39.995 38.000 -0.045 0.000 1.235 188 I HN 0.249 nan 8.210 nan 0.000 0.423 189 V N 5.440 125.336 119.914 -0.031 0.000 2.439 189 V HA 0.350 4.470 4.120 -0.000 0.000 0.282 189 V C 0.150 176.225 176.094 -0.030 0.000 1.039 189 V CA -0.439 61.841 62.300 -0.034 0.000 0.913 189 V CB 1.561 33.405 31.823 0.034 0.000 0.983 189 V HN 0.813 nan 8.190 nan 0.000 0.460 190 M N 8.103 127.683 119.600 -0.034 0.000 2.152 190 M HA 0.416 4.896 4.480 -0.000 0.000 0.354 190 M C -2.631 173.734 176.300 0.107 0.000 1.173 190 M CA -1.743 53.539 55.300 -0.029 0.000 1.110 190 M CB 1.403 33.967 32.600 -0.061 0.000 1.366 190 M HN 0.375 nan 8.290 nan 0.000 0.415 191 P HA 0.098 nan 4.420 nan 0.000 0.272 191 P C -0.776 176.788 177.300 0.441 0.000 1.240 191 P CA -0.516 62.749 63.100 0.275 0.000 0.791 191 P CB 0.429 32.297 31.700 0.281 0.000 0.978 192 V N -0.717 119.358 119.914 0.268 0.000 2.811 192 V HA 0.282 4.402 4.120 -0.000 0.000 0.302 192 V C 0.564 176.640 176.094 -0.030 0.000 1.063 192 V CA -0.684 61.711 62.300 0.158 0.000 1.088 192 V CB 0.099 31.941 31.823 0.033 0.000 0.982 192 V HN 0.418 nan 8.190 nan 0.000 0.485 193 R N 5.273 125.450 120.500 -0.539 0.000 2.449 193 R HA 0.333 4.673 4.340 -0.000 0.000 0.296 193 R C -2.127 173.802 176.300 -0.619 0.000 1.047 193 R CA -1.156 54.188 56.100 -1.259 0.000 1.018 193 R CB 0.575 29.912 30.300 -1.605 0.000 0.962 193 R HN 0.820 nan 8.270 nan 0.000 0.428 194 P HA 0.100 nan 4.420 nan 0.000 0.276 194 P C -0.874 176.212 177.300 -0.357 0.000 1.244 194 P CA -0.346 62.561 63.100 -0.321 0.000 0.801 194 P CB 0.824 32.388 31.700 -0.226 0.000 1.006 195 E N -0.079 119.968 120.200 -0.255 0.000 2.410 195 E HA 0.236 4.586 4.350 -0.000 0.000 0.255 195 E C 1.108 177.538 176.600 -0.284 0.000 1.194 195 E CA 0.492 56.749 56.400 -0.237 0.000 0.955 195 E CB -0.227 29.381 29.700 -0.153 0.000 0.988 195 E HN 0.843 nan 8.360 nan 0.000 0.461 196 G N 0.706 109.349 108.800 -0.262 0.000 2.147 196 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.244 196 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.244 196 G C 0.516 175.094 174.900 -0.538 0.000 1.005 196 G CA 0.826 45.768 45.100 -0.264 0.000 0.713 196 G HN 0.559 nan 8.290 nan 0.000 0.515 197 T N -2.576 111.534 114.554 -0.741 0.000 3.339 197 T HA 0.411 4.761 4.350 -0.000 0.000 0.292 197 T C -0.095 174.175 174.700 -0.716 0.000 1.012 197 T CA 0.048 61.264 62.100 -1.472 0.000 0.937 197 T CB 0.806 68.841 68.868 -1.389 0.000 1.164 197 T HN 0.086 nan 8.240 nan 0.000 0.509 198 D N 2.152 122.372 120.400 -0.299 0.000 2.450 198 D HA 0.410 5.050 4.640 -0.000 0.000 0.247 198 D C 1.607 177.984 176.300 0.129 0.000 1.162 198 D CA 1.649 55.611 54.000 -0.064 0.000 0.879 198 D CB 0.563 41.344 40.800 -0.031 0.000 1.163 198 D HN 0.546 nan 8.370 nan 0.000 0.472 199 G N 1.686 110.563 108.800 0.127 0.000 2.189 199 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.267 199 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.267 199 G C -0.003 175.072 174.900 0.291 0.000 0.975 199 G CA -0.157 45.050 45.100 0.178 0.000 0.644 199 G HN 0.406 nan 8.290 nan 0.000 0.537 200 W N 1.947 123.258 121.300 0.019 0.000 2.170 200 W HA 0.493 5.153 4.660 -0.000 0.000 0.342 200 W C 1.506 178.054 176.519 0.048 0.000 1.294 200 W CA 0.332 57.697 57.345 0.034 0.000 1.246 200 W CB 0.127 29.612 29.460 0.042 0.000 1.156 200 W HN 0.430 nan 8.180 nan 0.000 0.572 201 T N -1.381 113.285 114.554 0.188 0.000 2.816 201 T HA 0.098 4.448 4.350 -0.000 0.000 0.282 201 T C 1.076 175.874 174.700 0.163 0.000 0.993 201 T CA -0.355 61.819 62.100 0.124 0.000 0.994 201 T CB 1.161 70.051 68.868 0.038 0.000 1.025 201 T HN 0.624 nan 8.240 nan 0.000 0.529 202 E N 0.239 120.511 120.200 0.120 0.000 2.085 202 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 202 E C 1.301 177.967 176.600 0.110 0.000 0.994 202 E CA 1.677 58.150 56.400 0.122 0.000 0.801 202 E CB -0.175 29.563 29.700 0.064 0.000 0.743 202 E HN 0.680 nan 8.360 nan 0.000 0.453 203 D N 0.384 120.821 120.400 0.062 0.000 2.117 203 D HA -0.176 4.464 4.640 -0.000 0.000 0.197 203 D C 2.065 178.395 176.300 0.049 0.000 0.987 203 D CA 1.120 55.142 54.000 0.036 0.000 0.829 203 D CB -0.294 40.504 40.800 -0.003 0.000 0.961 203 D HN 0.352 nan 8.370 nan 0.000 0.460 204 Q N -0.122 119.697 119.800 0.032 0.000 2.124 204 Q HA -0.047 4.293 4.340 -0.000 0.000 0.202 204 Q C 2.480 178.658 176.000 0.296 0.000 0.977 204 Q CA 0.673 56.457 55.803 -0.032 0.000 0.850 204 Q CB -0.024 28.508 28.738 -0.342 0.000 0.901 204 Q HN 0.313 nan 8.270 nan 0.000 0.429 205 L N -0.025 121.467 121.223 0.448 0.000 2.072 205 L HA -0.110 4.230 4.340 -0.000 0.000 0.205 205 L C 2.505 179.615 176.870 0.399 0.000 1.079 205 L CA 0.814 56.007 54.840 0.587 0.000 0.752 205 L CB -0.548 41.876 42.059 0.608 0.000 0.906 205 L HN 0.196 nan 8.230 nan 0.000 0.436 206 A N -0.397 122.554 122.820 0.219 0.000 1.933 206 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 206 A C 2.224 179.875 177.584 0.112 0.000 1.175 206 A CA 1.655 53.752 52.037 0.100 0.000 0.628 206 A CB -0.493 18.536 19.000 0.048 0.000 0.814 206 A HN 0.437 nan 8.150 nan 0.000 0.444 207 E N -0.133 120.147 120.200 0.133 0.000 2.160 207 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 207 E C 1.683 178.372 176.600 0.149 0.000 0.991 207 E CA 1.525 57.991 56.400 0.109 0.000 0.810 207 E CB -0.230 29.515 29.700 0.074 0.000 0.742 207 E HN 0.873 nan 8.360 nan 0.000 0.466 208 I N -2.229 118.482 120.570 0.235 0.000 3.793 208 I HA 0.095 4.265 4.170 -0.000 0.000 0.315 208 I C 0.140 176.379 176.117 0.203 0.000 1.275 208 I CA -0.137 61.306 61.300 0.238 0.000 1.214 208 I CB 0.728 38.920 38.000 0.319 0.000 1.018 208 I HN -0.258 nan 8.210 nan 0.000 0.439 209 V N 3.769 123.781 119.914 0.163 0.000 2.258 209 V HA 0.167 4.287 4.120 -0.000 0.000 0.258 209 V C 0.923 177.057 176.094 0.067 0.000 1.121 209 V CA -0.116 62.244 62.300 0.099 0.000 0.942 209 V CB -0.114 31.699 31.823 -0.016 0.000 1.170 209 V HN 0.529 nan 8.190 nan 0.000 0.487 210 T N 1.305 115.910 114.554 0.085 0.000 2.788 210 T HA 0.239 4.589 4.350 -0.000 0.000 0.280 210 T C 1.321 176.061 174.700 0.066 0.000 0.984 210 T CA -0.391 61.754 62.100 0.075 0.000 0.972 210 T CB 1.211 70.135 68.868 0.093 0.000 1.039 210 T HN 0.484 nan 8.240 nan 0.000 0.530 211 R N 0.279 120.822 120.500 0.071 0.000 2.096 211 R HA -0.169 4.171 4.340 -0.000 0.000 0.240 211 R C 1.406 177.768 176.300 0.103 0.000 1.139 211 R CA 2.250 58.394 56.100 0.074 0.000 0.952 211 R CB -0.746 29.607 30.300 0.088 0.000 0.854 211 R HN 0.722 nan 8.270 nan 0.000 0.436 212 D N 0.017 120.502 120.400 0.141 0.000 2.178 212 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 212 D C 1.885 178.246 176.300 0.101 0.000 0.980 212 D CA 1.131 55.226 54.000 0.160 0.000 0.842 212 D CB -0.382 40.515 40.800 0.161 0.000 0.948 212 D HN 0.332 nan 8.370 nan 0.000 0.472 213 C N 0.044 119.398 119.300 0.089 0.000 2.450 213 C HA 0.019 4.479 4.460 -0.000 0.000 0.279 213 C C 2.713 177.741 174.990 0.063 0.000 1.335 213 C CA 0.062 59.129 59.018 0.081 0.000 1.749 213 C CB -0.960 26.837 27.740 0.096 0.000 1.963 213 C HN 0.338 nan 8.230 nan 0.000 0.501 214 L N 0.058 121.305 121.223 0.041 0.000 2.395 214 L HA 0.017 4.357 4.340 -0.000 0.000 0.218 214 L C 2.151 179.026 176.870 0.007 0.000 1.130 214 L CA 1.096 55.937 54.840 0.002 0.000 0.826 214 L CB -0.322 41.716 42.059 -0.036 0.000 0.941 214 L HN 0.355 nan 8.230 nan 0.000 0.451 215 I N -0.972 119.632 120.570 0.057 0.000 2.703 215 I HA 0.050 4.220 4.170 -0.000 0.000 0.259 215 I C 1.644 177.852 176.117 0.152 0.000 1.151 215 I CA 0.946 62.318 61.300 0.121 0.000 1.470 215 I CB 0.015 38.147 38.000 0.220 0.000 1.112 215 I HN 0.383 nan 8.210 nan 0.000 0.437 216 G N 0.685 109.550 108.800 0.108 0.000 2.184 216 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.206 216 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.206 216 G C 0.855 175.775 174.900 0.034 0.000 0.995 216 G CA 0.235 45.389 45.100 0.090 0.000 0.651 216 G HN 0.261 nan 8.290 nan 0.000 0.511 217 V N -2.397 117.488 119.914 -0.049 0.000 3.623 217 V HA 0.761 4.881 4.120 -0.000 0.000 0.271 217 V C 0.866 176.866 176.094 -0.157 0.000 1.248 217 V CA 1.125 63.248 62.300 -0.295 0.000 1.156 217 V CB -0.161 31.048 31.823 -1.024 0.000 0.870 217 V HN 1.940 nan 8.190 nan 0.000 0.453 218 A N 0.122 122.929 122.820 -0.022 0.000 2.609 218 A HA 0.857 5.177 4.320 -0.000 0.000 0.291 218 A C -0.788 176.836 177.584 0.066 0.000 1.096 218 A CA -0.030 52.031 52.037 0.039 0.000 0.684 218 A CB 2.021 21.058 19.000 0.062 0.000 1.282 218 A HN 1.257 nan 8.150 nan 0.000 0.412 219 V N -1.259 118.701 119.914 0.077 0.000 2.769 219 V HA 0.863 4.983 4.120 -0.000 0.000 0.312 219 V C -2.755 173.401 176.094 0.105 0.000 1.061 219 V CA -2.371 59.985 62.300 0.093 0.000 0.931 219 V CB 1.591 33.458 31.823 0.074 0.000 1.010 219 V HN 0.790 nan 8.190 nan 0.000 0.433 220 P HA 0.332 nan 4.420 nan 0.000 0.268 220 P C -1.050 176.307 177.300 0.095 0.000 1.205 220 P CA -0.015 63.181 63.100 0.160 0.000 0.771 220 P CB 0.633 32.506 31.700 0.289 0.000 0.858 221 K N 3.503 123.960 120.400 0.095 0.000 2.513 221 K HA 0.432 4.752 4.320 -0.000 0.000 0.251 221 K C -2.757 173.901 176.600 0.096 0.000 0.939 221 K CA -2.286 54.035 56.287 0.056 0.000 0.793 221 K CB 1.983 34.516 32.500 0.055 0.000 1.241 221 K HN 0.212 nan 8.250 nan 0.000 0.431 222 P HA -0.054 nan 4.420 nan 0.000 0.264 222 P C 0.675 178.110 177.300 0.225 0.000 1.183 222 P CA 1.088 64.313 63.100 0.209 0.000 0.763 222 P CB 0.562 32.306 31.700 0.073 0.000 0.807 223 G N 2.635 111.603 108.800 0.279 0.000 2.217 223 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.246 223 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.246 223 G C 0.055 175.028 174.900 0.123 0.000 0.990 223 G CA -0.432 44.766 45.100 0.164 0.000 0.627 223 G HN 0.481 nan 8.290 nan 0.000 0.522 224 I N 2.802 123.453 120.570 0.135 0.000 2.330 224 I HA 0.418 4.588 4.170 -0.000 0.000 0.286 224 I C 1.246 177.434 176.117 0.118 0.000 1.025 224 I CA 0.573 61.938 61.300 0.108 0.000 1.197 224 I CB 0.653 38.713 38.000 0.100 0.000 1.358 224 I HN 0.266 nan 8.210 nan 0.000 0.467 225 T N 2.143 116.753 114.554 0.094 0.000 3.132 225 T HA 0.394 4.744 4.350 -0.000 0.000 0.274 225 T C 0.142 174.885 174.700 0.071 0.000 1.011 225 T CA -0.304 61.848 62.100 0.087 0.000 0.899 225 T CB -0.304 68.604 68.868 0.068 0.000 1.089 225 T HN 0.348 nan 8.240 nan 0.000 0.543 226 V N -2.099 117.859 119.914 0.073 0.000 3.049 226 V HA 0.627 4.747 4.120 -0.000 0.000 0.309 226 V C -1.006 175.137 176.094 0.082 0.000 1.148 226 V CA -1.586 60.755 62.300 0.069 0.000 0.990 226 V CB 1.556 33.413 31.823 0.056 0.000 1.039 226 V HN 0.091 nan 8.190 nan 0.000 0.430 227 N N 1.587 120.342 118.700 0.092 0.000 2.374 227 N HA 0.311 5.051 4.740 -0.000 0.000 0.241 227 N C 0.492 176.065 175.510 0.106 0.000 1.262 227 N CA 0.699 53.819 53.050 0.117 0.000 0.880 227 N CB 1.026 39.604 38.487 0.151 0.000 1.105 227 N HN 1.287 nan 8.380 nan 0.000 0.438 228 A N 1.346 124.233 122.820 0.113 0.000 2.531 228 A HA -0.026 4.294 4.320 -0.000 0.000 0.236 228 A C 0.731 178.364 177.584 0.081 0.000 1.062 228 A CA -0.028 52.063 52.037 0.089 0.000 0.760 228 A CB 0.002 19.057 19.000 0.093 0.000 0.995 228 A HN 0.644 nan 8.150 nan 0.000 0.501 229 K N 1.924 122.358 120.400 0.057 0.000 2.412 229 K HA 0.234 4.554 4.320 -0.000 0.000 0.281 229 K C -0.080 176.541 176.600 0.035 0.000 1.027 229 K CA 0.426 56.742 56.287 0.048 0.000 0.989 229 K CB 0.229 32.749 32.500 0.034 0.000 0.935 229 K HN 0.789 nan 8.250 nan 0.000 0.475 230 R N 3.670 124.196 120.500 0.043 0.000 2.836 230 R HA 0.376 4.716 4.340 -0.000 0.000 0.269 230 R C -2.495 173.825 176.300 0.033 0.000 1.010 230 R CA -2.070 54.045 56.100 0.024 0.000 0.930 230 R CB 1.095 31.419 30.300 0.039 0.000 1.218 230 R HN 0.544 nan 8.270 nan 0.000 0.473 231 P HA 0.071 nan 4.420 nan 0.000 0.269 231 P C -1.079 176.247 177.300 0.043 0.000 1.209 231 P CA -0.251 62.863 63.100 0.024 0.000 0.776 231 P CB 0.576 32.284 31.700 0.013 0.000 0.876 232 V N 4.141 124.077 119.914 0.037 0.000 2.378 232 V HA 0.183 4.303 4.120 -0.000 0.000 0.288 232 V C -0.096 176.015 176.094 0.029 0.000 1.016 232 V CA -0.786 61.537 62.300 0.040 0.000 0.840 232 V CB 1.336 33.179 31.823 0.033 0.000 0.994 232 V HN 0.389 nan 8.190 nan 0.000 0.431 233 L N 6.996 128.237 121.223 0.031 0.000 2.313 233 L HA 0.411 4.751 4.340 -0.000 0.000 0.282 233 L C 0.402 177.280 176.870 0.013 0.000 1.092 233 L CA 0.224 55.077 54.840 0.021 0.000 0.831 233 L CB 0.315 42.388 42.059 0.023 0.000 1.159 233 L HN 0.454 nan 8.230 nan 0.000 0.442 234 K N 4.462 124.869 120.400 0.011 0.000 2.237 234 K HA 0.473 4.793 4.320 -0.000 0.000 0.270 234 K C -0.233 176.369 176.600 0.004 0.000 1.015 234 K CA -0.127 56.164 56.287 0.007 0.000 0.949 234 K CB 0.945 33.450 32.500 0.008 0.000 0.976 234 K HN 0.765 nan 8.250 nan 0.000 0.472 235 A N 1.693 124.513 122.820 0.001 0.000 2.293 235 A HA 0.117 4.437 4.320 -0.000 0.000 0.302 235 A C 1.133 178.722 177.584 0.007 0.000 1.119 235 A CA -0.437 51.599 52.037 -0.001 0.000 0.823 235 A CB 0.431 19.426 19.000 -0.008 0.000 1.097 235 A HN 0.820 nan 8.150 nan 0.000 0.491 236 N N 0.311 119.019 118.700 0.013 0.000 2.120 236 N HA -0.116 4.624 4.740 -0.000 0.000 0.188 236 N C 0.765 176.288 175.510 0.021 0.000 1.024 236 N CA 1.637 54.700 53.050 0.022 0.000 0.852 236 N CB 0.026 38.535 38.487 0.036 0.000 1.003 236 N HN 0.614 nan 8.380 nan 0.000 0.424 237 R N 0.313 120.825 120.500 0.020 0.000 2.639 237 R HA 0.274 4.614 4.340 -0.000 0.000 0.273 237 R C -2.518 173.790 176.300 0.014 0.000 1.732 237 R CA -1.403 54.709 56.100 0.020 0.000 1.586 237 R CB 0.779 31.096 30.300 0.029 0.000 1.263 237 R HN 0.244 nan 8.270 nan 0.000 0.615 238 P HA 0.031 nan 4.420 nan 0.000 0.269 238 P C 0.324 177.626 177.300 0.002 0.000 1.215 238 P CA -0.280 62.821 63.100 0.001 0.000 0.780 238 P CB 1.049 32.746 31.700 -0.004 0.000 0.898 239 V N 0.000 119.914 119.914 -0.000 0.000 2.409 239 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 239 V CA 0.000 62.301 62.300 0.001 0.000 1.235 239 V CB 0.000 31.828 31.823 0.009 0.000 1.184 239 V HN 0.000 nan 8.190 nan 0.000 0.556