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 1bqe_1_A DATA FIRST_RESID 9 DATA SEQUENCE DVPVNLYRPN APFIGKVISN EPLVKEGGIG IVQHIKFDLT GGNLKYIEGQ DATA SEQUENCE SIGIIPPGVD KNGKPEKLRL YSIASTRHGD DVDDKTISLC VRQLEYKHPE DATA SEQUENCE SGETVYGVCS TYLTHIEPGS EVKITGPVGK EMLLPDDPEA NVIMLAGGTG DATA SEQUENCE IAPMRTYLWR MFKDAERAAN PEYQFKGFSW LVFGVPTTPN ILYKEELEEI DATA SEQUENCE QQKYPDNFRL TYAISREQKN PQGGRMYIQD RVAEHADQLW QLIKNQKTHT DATA SEQUENCE YICGLRGMEE GIDAALSAAA AKEGVTWSDY QKDLKKAGRW HVETY 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.283 176.300 -0.028 0.000 2.045 9 D CA 0.000 53.986 54.000 -0.024 0.000 0.868 9 D CB 0.000 40.786 40.800 -0.022 0.000 0.688 10 V N 3.819 123.722 119.914 -0.018 0.000 2.333 10 V HA 0.441 4.561 4.120 0.001 0.000 0.274 10 V C -2.021 174.067 176.094 -0.010 0.000 1.028 10 V CA -1.229 61.063 62.300 -0.014 0.000 0.851 10 V CB 1.215 33.038 31.823 -0.000 0.000 1.000 10 V HN -0.039 nan 8.190 nan 0.000 0.456 11 P HA 0.407 nan 4.420 nan 0.000 0.275 11 P C -0.871 176.435 177.300 0.010 0.000 1.227 11 P CA -0.041 63.055 63.100 -0.005 0.000 0.781 11 P CB 1.538 33.235 31.700 -0.005 0.000 0.906 12 V N -1.547 118.369 119.914 0.004 0.000 2.932 12 V HA 0.496 4.617 4.120 0.001 0.000 0.307 12 V C -0.230 175.865 176.094 0.001 0.000 1.147 12 V CA -1.086 61.220 62.300 0.010 0.000 0.951 12 V CB 1.624 33.452 31.823 0.009 0.000 1.031 12 V HN 0.591 nan 8.190 nan 0.000 0.426 13 N N 1.780 120.488 118.700 0.013 0.000 2.725 13 N HA -0.178 4.562 4.740 0.001 0.000 0.251 13 N C 0.565 176.057 175.510 -0.029 0.000 1.031 13 N CA 1.130 54.185 53.050 0.008 0.000 0.720 13 N CB -0.836 37.651 38.487 -0.001 0.000 0.930 13 N HN 0.864 nan 8.380 nan 0.000 0.543 14 L N -1.774 119.429 121.223 -0.034 0.000 2.291 14 L HA -0.019 4.322 4.340 0.001 0.000 0.214 14 L C 0.201 176.824 176.870 -0.413 0.000 1.120 14 L CA 1.137 55.868 54.840 -0.181 0.000 0.799 14 L CB -0.073 41.910 42.059 -0.127 0.000 0.925 14 L HN 0.216 nan 8.230 nan 0.000 0.446 15 Y N -1.020 119.287 120.300 0.011 0.000 2.492 15 Y HA 0.527 5.078 4.550 0.001 0.000 0.346 15 Y C -0.063 175.850 175.900 0.022 0.000 0.997 15 Y CA -1.031 57.089 58.100 0.033 0.000 1.025 15 Y CB 1.486 39.989 38.460 0.072 0.000 1.263 15 Y HN -0.172 nan 8.280 nan 0.000 0.454 16 R N 2.558 123.154 120.500 0.158 0.000 2.892 16 R HA 0.393 4.734 4.340 0.001 0.000 0.265 16 R C -2.127 174.224 176.300 0.086 0.000 1.025 16 R CA -2.104 54.049 56.100 0.090 0.000 0.982 16 R CB 1.251 31.577 30.300 0.043 0.000 1.185 16 R HN 0.299 nan 8.270 nan 0.000 0.484 17 P HA -0.222 nan 4.420 nan 0.000 0.217 17 P C 0.547 177.865 177.300 0.031 0.000 1.148 17 P CA 1.345 64.466 63.100 0.034 0.000 0.828 17 P CB 0.059 31.769 31.700 0.018 0.000 0.783 18 N N -0.221 118.499 118.700 0.033 0.000 2.512 18 N HA -0.025 4.716 4.740 0.001 0.000 0.183 18 N C 0.326 175.859 175.510 0.037 0.000 1.073 18 N CA 1.009 54.075 53.050 0.026 0.000 0.911 18 N CB -0.069 38.430 38.487 0.020 0.000 0.964 18 N HN 0.021 nan 8.380 nan 0.000 0.447 19 A N 0.751 123.609 122.820 0.063 0.000 3.330 19 A HA 0.342 4.662 4.320 0.001 0.000 0.256 19 A C -2.784 174.896 177.584 0.160 0.000 1.185 19 A CA -0.928 51.164 52.037 0.091 0.000 0.940 19 A CB 0.659 19.713 19.000 0.090 0.000 1.397 19 A HN 0.123 nan 8.150 nan 0.000 0.678 20 P HA 0.431 nan 4.420 nan 0.000 0.277 20 P C -0.490 176.822 177.300 0.020 0.000 1.271 20 P CA -0.394 62.763 63.100 0.095 0.000 0.795 20 P CB 0.616 32.318 31.700 0.003 0.000 1.101 21 F N 1.361 121.108 119.950 -0.338 0.000 2.411 21 F HA 0.321 4.849 4.527 0.001 0.000 0.350 21 F C -0.040 175.578 175.800 -0.303 0.000 1.114 21 F CA -1.122 56.525 58.000 -0.588 0.000 1.135 21 F CB 0.205 38.415 39.000 -1.317 0.000 1.120 21 F HN 0.015 nan 8.300 nan 0.000 0.495 22 I N 6.843 126.722 120.570 -1.152 0.000 2.294 22 I HA 0.257 4.428 4.170 0.001 0.000 0.295 22 I C 0.827 176.232 176.117 -1.187 0.000 1.098 22 I CA -0.082 60.703 61.300 -0.859 0.000 1.277 22 I CB -0.297 37.436 38.000 -0.444 0.000 1.434 22 I HN 0.709 nan 8.210 nan 0.000 0.498 23 G N 6.441 114.757 108.800 -0.806 0.000 2.531 23 G HA2 0.519 4.479 3.960 0.001 0.000 0.313 23 G HA3 0.519 4.479 3.960 0.001 0.000 0.313 23 G C -0.330 174.528 174.900 -0.070 0.000 1.238 23 G CA -0.595 44.320 45.100 -0.308 0.000 0.994 23 G HN 0.459 nan 8.290 nan 0.000 0.493 24 K N -0.492 119.960 120.400 0.087 0.000 2.318 24 K HA 0.434 4.755 4.320 0.001 0.000 0.249 24 K C -0.849 175.835 176.600 0.140 0.000 0.942 24 K CA -0.705 55.633 56.287 0.085 0.000 0.808 24 K CB 2.716 35.241 32.500 0.043 0.000 1.189 24 K HN 0.221 nan 8.250 nan 0.000 0.428 25 V N 4.648 124.592 119.914 0.050 0.000 2.508 25 V HA 0.055 4.176 4.120 0.001 0.000 0.281 25 V C 1.483 177.508 176.094 -0.114 0.000 1.041 25 V CA 0.250 62.466 62.300 -0.140 0.000 1.016 25 V CB 0.473 32.179 31.823 -0.195 0.000 0.984 25 V HN 0.731 nan 8.190 nan 0.000 0.478 26 I N 3.004 123.484 120.570 -0.149 0.000 2.385 26 I HA 0.034 4.204 4.170 0.001 0.000 0.244 26 I C 1.044 177.095 176.117 -0.111 0.000 1.089 26 I CA 0.927 62.172 61.300 -0.092 0.000 1.410 26 I CB 0.262 38.230 38.000 -0.055 0.000 1.117 26 I HN 0.793 nan 8.210 nan 0.000 0.429 27 S N -0.559 115.040 115.700 -0.168 0.000 2.638 27 S HA 0.408 4.879 4.470 0.001 0.000 0.274 27 S C -0.708 173.779 174.600 -0.190 0.000 1.157 27 S CA -0.847 57.275 58.200 -0.131 0.000 0.826 27 S CB 2.115 65.280 63.200 -0.059 0.000 1.139 27 S HN 0.274 nan 8.310 nan 0.000 0.474 28 N N 0.451 119.073 118.700 -0.129 0.000 2.653 28 N HA 0.262 5.003 4.740 0.001 0.000 0.261 28 N C -1.720 173.750 175.510 -0.066 0.000 1.216 28 N CA -0.245 52.721 53.050 -0.140 0.000 0.784 28 N CB 0.938 39.327 38.487 -0.165 0.000 1.327 28 N HN 0.732 nan 8.380 nan 0.000 0.539 29 E N 2.614 122.804 120.200 -0.016 0.000 2.191 29 E HA 0.450 4.801 4.350 0.001 0.000 0.274 29 E C -2.560 174.041 176.600 0.001 0.000 0.948 29 E CA -2.036 54.368 56.400 0.006 0.000 0.802 29 E CB 1.692 31.412 29.700 0.033 0.000 1.137 29 E HN 0.317 nan 8.360 nan 0.000 0.397 30 P HA 0.056 nan 4.420 nan 0.000 0.275 30 P C -0.224 177.051 177.300 -0.041 0.000 1.227 30 P CA -0.086 62.999 63.100 -0.024 0.000 0.781 30 P CB 1.197 32.887 31.700 -0.017 0.000 0.906 31 L N 1.858 123.041 121.223 -0.068 0.000 2.537 31 L HA 0.141 4.482 4.340 0.001 0.000 0.224 31 L C 0.832 177.644 176.870 -0.097 0.000 1.065 31 L CA 0.130 54.892 54.840 -0.131 0.000 0.860 31 L CB 0.166 42.080 42.059 -0.242 0.000 1.086 31 L HN 0.102 nan 8.230 nan 0.000 0.482 32 V N 1.870 121.749 119.914 -0.059 0.000 2.508 32 V HA 0.053 4.174 4.120 0.001 0.000 0.281 32 V C 0.375 176.451 176.094 -0.030 0.000 1.041 32 V CA -0.125 62.151 62.300 -0.040 0.000 1.016 32 V CB 0.751 32.562 31.823 -0.021 0.000 0.984 32 V HN 0.191 nan 8.190 nan 0.000 0.478 33 K N 3.491 123.873 120.400 -0.030 0.000 2.098 33 K HA 0.321 4.642 4.320 0.001 0.000 0.244 33 K C 0.412 177.002 176.600 -0.016 0.000 1.014 33 K CA -0.628 55.646 56.287 -0.021 0.000 0.917 33 K CB 0.891 33.379 32.500 -0.021 0.000 1.072 33 K HN 0.869 nan 8.250 nan 0.000 0.477 34 E N 0.023 120.217 120.200 -0.011 0.000 2.452 34 E HA 0.024 4.374 4.350 0.001 0.000 0.261 34 E C 0.492 177.086 176.600 -0.011 0.000 0.987 34 E CA 0.374 56.770 56.400 -0.007 0.000 0.926 34 E CB 0.149 29.846 29.700 -0.004 0.000 0.934 34 E HN 0.780 nan 8.360 nan 0.000 0.452 35 G N 2.236 111.031 108.800 -0.008 0.000 2.217 35 G HA2 -0.245 3.716 3.960 0.001 0.000 0.246 35 G HA3 -0.245 3.716 3.960 0.001 0.000 0.246 35 G C 0.510 175.401 174.900 -0.016 0.000 0.990 35 G CA -0.137 44.956 45.100 -0.012 0.000 0.627 35 G HN 0.968 nan 8.290 nan 0.000 0.522 36 G N -0.576 108.215 108.800 -0.016 0.000 2.580 36 G HA2 0.589 4.550 3.960 0.001 0.000 0.278 36 G HA3 0.589 4.550 3.960 0.001 0.000 0.278 36 G C -0.197 174.699 174.900 -0.007 0.000 1.212 36 G CA -0.625 44.463 45.100 -0.020 0.000 0.939 36 G HN 0.626 nan 8.290 nan 0.000 0.513 37 I N 1.109 121.676 120.570 -0.005 0.000 2.355 37 I HA 0.558 4.729 4.170 0.001 0.000 0.288 37 I C 0.717 176.845 176.117 0.019 0.000 0.999 37 I CA 0.474 61.779 61.300 0.009 0.000 1.163 37 I CB 1.091 39.096 38.000 0.009 0.000 1.316 37 I HN 1.020 nan 8.210 nan 0.000 0.454 38 G N 6.057 114.876 108.800 0.032 0.000 2.566 38 G HA2 -0.100 3.861 3.960 0.001 0.000 0.599 38 G HA3 -0.100 3.861 3.960 0.001 0.000 0.599 38 G C -1.118 173.806 174.900 0.040 0.000 1.292 38 G CA -0.973 44.155 45.100 0.046 0.000 0.922 38 G HN 0.497 nan 8.290 nan 0.000 0.514 39 I N 0.018 120.615 120.570 0.046 0.000 2.447 39 I HA 0.550 4.721 4.170 0.001 0.000 0.287 39 I C -0.161 175.963 176.117 0.011 0.000 1.023 39 I CA -0.965 60.349 61.300 0.024 0.000 1.083 39 I CB 2.103 40.119 38.000 0.025 0.000 1.245 39 I HN 0.443 nan 8.210 nan 0.000 0.434 40 V N 5.954 125.865 119.914 -0.004 0.000 2.482 40 V HA 0.435 4.556 4.120 0.001 0.000 0.295 40 V C -0.528 175.548 176.094 -0.030 0.000 1.026 40 V CA -0.711 61.586 62.300 -0.004 0.000 0.856 40 V CB 1.662 33.493 31.823 0.013 0.000 1.001 40 V HN 0.566 nan 8.190 nan 0.000 0.424 41 Q N 1.925 121.700 119.800 -0.041 0.000 2.306 41 Q HA 0.470 4.810 4.340 0.001 0.000 0.265 41 Q C -0.928 175.068 176.000 -0.008 0.000 1.022 41 Q CA -0.748 55.027 55.803 -0.047 0.000 0.853 41 Q CB 2.684 31.358 28.738 -0.107 0.000 1.327 41 Q HN 0.845 nan 8.270 nan 0.000 0.449 42 H N 1.515 120.539 119.070 -0.077 0.000 2.597 42 H HA 0.502 5.059 4.556 0.001 0.000 0.303 42 H C -0.979 174.287 175.328 -0.104 0.000 1.057 42 H CA -0.208 55.817 56.048 -0.039 0.000 1.261 42 H CB 0.081 29.862 29.762 0.032 0.000 1.397 42 H HN 0.428 nan 8.280 nan 0.000 0.461 43 I N 4.827 125.138 120.570 -0.432 0.000 2.433 43 I HA 0.292 4.462 4.170 0.001 0.000 0.292 43 I C -0.410 175.308 176.117 -0.664 0.000 1.001 43 I CA -0.755 60.244 61.300 -0.502 0.000 1.119 43 I CB 1.690 39.384 38.000 -0.510 0.000 1.289 43 I HN 0.454 nan 8.210 nan 0.000 0.438 44 K N 6.028 126.056 120.400 -0.620 0.000 2.292 44 K HA 0.646 4.967 4.320 0.001 0.000 0.257 44 K C -1.628 174.650 176.600 -0.536 0.000 0.940 44 K CA -0.430 55.597 56.287 -0.434 0.000 0.811 44 K CB 1.165 33.567 32.500 -0.164 0.000 1.120 44 K HN 0.326 nan 8.250 nan 0.000 0.428 45 F N 1.307 121.222 119.950 -0.058 0.000 2.492 45 F HA 0.249 4.776 4.527 0.001 0.000 0.327 45 F C 0.356 176.173 175.800 0.028 0.000 1.079 45 F CA -0.946 57.040 58.000 -0.022 0.000 0.967 45 F CB 1.260 40.246 39.000 -0.022 0.000 1.169 45 F HN 0.444 nan 8.300 nan 0.000 0.472 46 D N 2.199 122.739 120.400 0.235 0.000 2.317 46 D HA 0.214 4.855 4.640 0.001 0.000 0.252 46 D C 0.354 176.810 176.300 0.261 0.000 1.174 46 D CA 0.266 54.377 54.000 0.186 0.000 0.866 46 D CB 0.974 41.855 40.800 0.134 0.000 1.127 46 D HN 0.524 nan 8.370 nan 0.000 0.467 47 L N 2.775 124.116 121.223 0.196 0.000 2.640 47 L HA 0.077 4.417 4.340 0.001 0.000 0.230 47 L C 0.954 177.874 176.870 0.083 0.000 1.123 47 L CA -0.018 54.899 54.840 0.128 0.000 0.900 47 L CB 0.021 42.094 42.059 0.023 0.000 1.146 47 L HN 0.400 nan 8.230 nan 0.000 0.484 48 T N -2.169 112.469 114.554 0.140 0.000 2.907 48 T HA 0.445 4.796 4.350 0.001 0.000 0.298 48 T C 1.168 175.969 174.700 0.168 0.000 1.017 48 T CA 0.352 62.516 62.100 0.107 0.000 1.118 48 T CB 1.600 70.519 68.868 0.086 0.000 0.948 48 T HN 0.366 nan 8.240 nan 0.000 0.531 49 G N 0.852 109.730 108.800 0.130 0.000 2.144 49 G HA2 0.228 4.189 3.960 0.001 0.000 0.218 49 G HA3 0.228 4.189 3.960 0.001 0.000 0.218 49 G C 0.268 175.319 174.900 0.251 0.000 0.988 49 G CA -0.142 45.064 45.100 0.177 0.000 0.659 49 G HN 1.533 nan 8.290 nan 0.000 0.522 50 G N -0.582 108.279 108.800 0.102 0.000 2.721 50 G HA2 0.630 4.591 3.960 0.001 0.000 0.296 50 G HA3 0.630 4.591 3.960 0.001 0.000 0.296 50 G C -0.190 174.663 174.900 -0.078 0.000 1.383 50 G CA 0.147 45.245 45.100 -0.003 0.000 0.788 50 G HN 0.867 nan 8.290 nan 0.000 0.500 51 N N 0.290 119.008 118.700 0.029 0.000 2.541 51 N HA 0.099 4.840 4.740 0.001 0.000 0.297 51 N C -0.484 175.049 175.510 0.039 0.000 1.503 51 N CA -0.383 52.672 53.050 0.008 0.000 0.919 51 N CB 1.218 39.704 38.487 -0.001 0.000 1.305 51 N HN 0.310 nan 8.380 nan 0.000 0.501 52 L N 1.341 122.543 121.223 -0.036 0.000 2.369 52 L HA 0.261 4.602 4.340 0.001 0.000 0.279 52 L C -0.317 176.584 176.870 0.051 0.000 1.108 52 L CA 0.174 55.032 54.840 0.030 0.000 0.852 52 L CB 0.455 42.425 42.059 -0.148 0.000 1.169 52 L HN 0.162 nan 8.230 nan 0.000 0.452 53 K N 4.749 125.189 120.400 0.067 0.000 2.281 53 K HA 0.640 4.960 4.320 0.001 0.000 0.242 53 K C -1.578 175.091 176.600 0.115 0.000 0.971 53 K CA -0.579 55.718 56.287 0.018 0.000 0.834 53 K CB 2.402 34.864 32.500 -0.062 0.000 1.181 53 K HN 0.480 nan 8.250 nan 0.000 0.435 54 Y N -1.179 119.079 120.300 -0.071 0.000 2.702 54 Y HA 0.572 5.123 4.550 0.001 0.000 0.336 54 Y C -1.331 174.511 175.900 -0.098 0.000 1.203 54 Y CA -1.481 56.576 58.100 -0.071 0.000 1.072 54 Y CB 0.715 39.137 38.460 -0.063 0.000 1.327 54 Y HN 0.539 nan 8.280 nan 0.000 0.456 55 I N -1.185 119.409 120.570 0.041 0.000 3.108 55 I HA 0.741 4.912 4.170 0.001 0.000 0.312 55 I C -0.949 175.197 176.117 0.047 0.000 1.095 55 I CA -1.497 59.765 61.300 -0.064 0.000 1.000 55 I CB 2.185 40.128 38.000 -0.095 0.000 1.229 55 I HN 0.610 nan 8.210 nan 0.000 0.454 56 E N 1.696 121.881 120.200 -0.025 0.000 2.414 56 E HA 0.407 4.757 4.350 0.001 0.000 0.263 56 E C 0.799 177.425 176.600 0.043 0.000 1.000 56 E CA 1.541 57.935 56.400 -0.009 0.000 0.914 56 E CB 0.419 30.112 29.700 -0.012 0.000 0.948 56 E HN 0.988 nan 8.360 nan 0.000 0.444 57 G N 2.170 110.960 108.800 -0.016 0.000 2.195 57 G HA2 -0.274 3.687 3.960 0.001 0.000 0.224 57 G HA3 -0.274 3.687 3.960 0.001 0.000 0.224 57 G C 0.225 175.141 174.900 0.028 0.000 0.990 57 G CA -0.116 45.008 45.100 0.040 0.000 0.639 57 G HN 0.445 nan 8.290 nan 0.000 0.514 58 Q N 0.251 120.061 119.800 0.017 0.000 2.237 58 Q HA 0.701 5.042 4.340 0.001 0.000 0.219 58 Q C -0.083 175.896 176.000 -0.034 0.000 0.999 58 Q CA 0.043 55.853 55.803 0.012 0.000 0.959 58 Q CB 1.277 30.039 28.738 0.040 0.000 1.173 58 Q HN 0.335 nan 8.270 nan 0.000 0.527 59 S N 0.208 115.885 115.700 -0.038 0.000 2.638 59 S HA 0.740 5.211 4.470 0.001 0.000 0.302 59 S C -0.482 174.075 174.600 -0.071 0.000 1.096 59 S CA -0.803 57.357 58.200 -0.067 0.000 0.953 59 S CB 1.063 64.221 63.200 -0.071 0.000 1.107 59 S HN 0.565 nan 8.310 nan 0.000 0.503 60 I N -1.838 118.686 120.570 -0.077 0.000 3.108 60 I HA 0.959 5.130 4.170 0.001 0.000 0.312 60 I C 0.004 176.102 176.117 -0.032 0.000 1.095 60 I CA -1.264 59.996 61.300 -0.067 0.000 1.000 60 I CB 1.673 39.599 38.000 -0.123 0.000 1.229 60 I HN 0.684 nan 8.210 nan 0.000 0.454 61 G N 3.026 111.812 108.800 -0.022 0.000 2.389 61 G HA2 0.674 4.634 3.960 0.001 0.000 0.328 61 G HA3 0.674 4.634 3.960 0.001 0.000 0.328 61 G C -0.868 174.041 174.900 0.015 0.000 1.133 61 G CA -0.499 44.603 45.100 0.004 0.000 0.891 61 G HN 0.370 nan 8.290 nan 0.000 0.485 62 I N 1.688 122.309 120.570 0.087 0.000 2.433 62 I HA 0.373 4.543 4.170 0.001 0.000 0.292 62 I C -0.134 176.027 176.117 0.073 0.000 1.001 62 I CA -1.343 59.997 61.300 0.067 0.000 1.119 62 I CB 1.603 39.677 38.000 0.122 0.000 1.289 62 I HN 0.315 nan 8.210 nan 0.000 0.438 63 I N 8.078 128.662 120.570 0.024 0.000 2.307 63 I HA 0.281 4.452 4.170 0.001 0.000 0.289 63 I C -2.079 173.997 176.117 -0.068 0.000 1.021 63 I CA -1.646 59.648 61.300 -0.010 0.000 1.224 63 I CB 1.310 39.293 38.000 -0.027 0.000 1.376 63 I HN 0.289 nan 8.210 nan 0.000 0.470 64 P HA 0.284 nan 4.420 nan 0.000 0.277 64 P C -2.579 174.499 177.300 -0.371 0.000 1.240 64 P CA -1.559 61.290 63.100 -0.418 0.000 0.798 64 P CB 0.154 31.689 31.700 -0.275 0.000 0.979 65 P HA 0.318 nan 4.420 nan 0.000 0.274 65 P C 0.315 177.502 177.300 -0.188 0.000 1.237 65 P CA 0.633 63.569 63.100 -0.273 0.000 0.793 65 P CB 0.358 31.902 31.700 -0.261 0.000 0.977 66 G N -0.383 108.350 108.800 -0.111 0.000 2.498 66 G HA2 0.162 4.123 3.960 0.001 0.000 0.651 66 G HA3 0.162 4.123 3.960 0.001 0.000 0.651 66 G C -0.933 173.936 174.900 -0.052 0.000 1.284 66 G CA -0.328 44.729 45.100 -0.072 0.000 0.950 66 G HN 0.762 nan 8.290 nan 0.000 0.511 67 V N -1.877 118.017 119.914 -0.033 0.000 2.823 67 V HA 0.845 4.966 4.120 0.001 0.000 0.312 67 V C 0.351 176.438 176.094 -0.011 0.000 1.072 67 V CA 0.041 62.328 62.300 -0.021 0.000 0.937 67 V CB 1.676 33.489 31.823 -0.016 0.000 1.013 67 V HN 1.444 nan 8.190 nan 0.000 0.430 68 D N 2.870 123.267 120.400 -0.005 0.000 2.356 68 D HA 0.179 4.819 4.640 0.001 0.000 0.258 68 D C 0.905 177.209 176.300 0.006 0.000 1.279 68 D CA -0.387 53.616 54.000 0.005 0.000 1.016 68 D CB 0.343 41.149 40.800 0.009 0.000 1.107 68 D HN 0.394 nan 8.370 nan 0.000 0.544 69 K N -0.594 119.813 120.400 0.012 0.000 2.281 69 K HA -0.063 4.258 4.320 0.001 0.000 0.203 69 K C 0.786 177.391 176.600 0.007 0.000 1.046 69 K CA 0.698 56.992 56.287 0.012 0.000 0.938 69 K CB -0.463 32.047 32.500 0.016 0.000 0.737 69 K HN 0.426 nan 8.250 nan 0.000 0.458 70 N N -0.048 118.656 118.700 0.006 0.000 2.270 70 N HA 0.021 4.762 4.740 0.001 0.000 0.198 70 N C 0.714 176.225 175.510 0.001 0.000 1.117 70 N CA 0.718 53.770 53.050 0.004 0.000 0.845 70 N CB 0.884 39.373 38.487 0.004 0.000 0.980 70 N HN 0.276 nan 8.380 nan 0.000 0.486 71 G N 1.375 110.174 108.800 -0.001 0.000 2.179 71 G HA2 -0.267 3.693 3.960 0.001 0.000 0.257 71 G HA3 -0.267 3.693 3.960 0.001 0.000 0.257 71 G C -0.085 174.812 174.900 -0.006 0.000 1.010 71 G CA 0.207 45.304 45.100 -0.004 0.000 0.736 71 G HN 0.158 nan 8.290 nan 0.000 0.513 72 K N 0.536 120.933 120.400 -0.005 0.000 2.156 72 K HA 0.427 4.747 4.320 0.001 0.000 0.271 72 K C -2.289 174.304 176.600 -0.011 0.000 0.995 72 K CA -2.041 54.242 56.287 -0.006 0.000 0.890 72 K CB 1.495 33.993 32.500 -0.003 0.000 1.073 72 K HN 0.028 nan 8.250 nan 0.000 0.454 73 P HA -0.053 nan 4.420 nan 0.000 0.269 73 P C -0.275 177.012 177.300 -0.022 0.000 1.211 73 P CA 0.175 63.261 63.100 -0.022 0.000 0.781 73 P CB 0.491 32.178 31.700 -0.022 0.000 0.877 74 E N 1.702 121.883 120.200 -0.032 0.000 2.354 74 E HA 0.061 4.412 4.350 0.001 0.000 0.269 74 E C 0.385 176.971 176.600 -0.022 0.000 1.036 74 E CA -0.282 56.101 56.400 -0.027 0.000 0.876 74 E CB 0.597 30.271 29.700 -0.044 0.000 1.009 74 E HN 0.438 nan 8.360 nan 0.000 0.416 75 K N 1.505 121.899 120.400 -0.011 0.000 2.138 75 K HA 0.272 4.593 4.320 0.001 0.000 0.251 75 K C 0.295 176.893 176.600 -0.005 0.000 1.015 75 K CA -0.661 55.622 56.287 -0.008 0.000 0.917 75 K CB 0.322 32.819 32.500 -0.004 0.000 1.021 75 K HN 0.329 nan 8.250 nan 0.000 0.485 76 L N -0.963 120.257 121.223 -0.004 0.000 2.436 76 L HA 0.465 4.805 4.340 0.001 0.000 0.265 76 L C -0.514 176.351 176.870 -0.008 0.000 1.168 76 L CA -0.469 54.372 54.840 0.003 0.000 0.815 76 L CB 0.607 42.665 42.059 -0.001 0.000 1.109 76 L HN 0.520 nan 8.230 nan 0.000 0.462 77 R N 2.372 122.877 120.500 0.009 0.000 2.711 77 R HA 0.728 5.068 4.340 0.001 0.000 0.284 77 R C -1.047 175.130 176.300 -0.204 0.000 0.968 77 R CA -0.557 55.492 56.100 -0.086 0.000 0.924 77 R CB 1.726 32.018 30.300 -0.014 0.000 1.162 77 R HN 0.701 nan 8.270 nan 0.000 0.465 78 L N 2.841 123.825 121.223 -0.399 0.000 2.325 78 L HA 0.493 4.834 4.340 0.001 0.000 0.279 78 L C -0.964 175.426 176.870 -0.799 0.000 1.054 78 L CA -0.533 54.069 54.840 -0.396 0.000 0.804 78 L CB 0.757 42.654 42.059 -0.270 0.000 1.200 78 L HN 0.528 nan 8.230 nan 0.000 0.436 79 Y N 0.433 120.646 120.300 -0.144 0.000 2.373 79 Y HA 0.253 4.803 4.550 0.001 0.000 0.336 79 Y C 0.310 176.122 175.900 -0.147 0.000 0.979 79 Y CA -0.729 57.276 58.100 -0.159 0.000 1.080 79 Y CB 2.123 40.513 38.460 -0.116 0.000 1.190 79 Y HN 0.456 nan 8.280 nan 0.000 0.446 80 S N 3.739 119.405 115.700 -0.058 0.000 2.552 80 S HA 0.210 4.681 4.470 0.001 0.000 0.289 80 S C 0.208 174.772 174.600 -0.061 0.000 1.304 80 S CA -0.317 57.851 58.200 -0.055 0.000 1.063 80 S CB 0.033 63.214 63.200 -0.032 0.000 0.848 80 S HN 0.429 nan 8.310 nan 0.000 0.499 81 I N 2.160 122.661 120.570 -0.116 0.000 2.588 81 I HA 0.107 4.278 4.170 0.001 0.000 0.283 81 I C 1.067 177.082 176.117 -0.171 0.000 1.119 81 I CA -0.054 61.140 61.300 -0.177 0.000 1.419 81 I CB 0.771 38.607 38.000 -0.274 0.000 1.394 81 I HN 0.796 nan 8.210 nan 0.000 0.562 82 A N 4.521 127.243 122.820 -0.164 0.000 2.390 82 A HA 0.213 4.534 4.320 0.001 0.000 0.232 82 A C 0.694 178.130 177.584 -0.247 0.000 1.233 82 A CA 0.012 51.930 52.037 -0.198 0.000 0.907 82 A CB -0.067 18.871 19.000 -0.103 0.000 0.967 82 A HN 0.702 nan 8.150 nan 0.000 0.512 83 S N -0.427 115.183 115.700 -0.150 0.000 2.664 83 S HA 0.603 5.074 4.470 0.001 0.000 0.304 83 S C 0.329 174.945 174.600 0.028 0.000 1.099 83 S CA 0.141 58.297 58.200 -0.074 0.000 1.003 83 S CB 0.979 64.211 63.200 0.054 0.000 1.092 83 S HN 0.566 nan 8.310 nan 0.000 0.525 84 T N -1.170 113.402 114.554 0.030 0.000 2.698 84 T HA 0.218 4.568 4.350 0.001 0.000 0.295 84 T C 1.459 176.157 174.700 -0.003 0.000 1.007 84 T CA -0.351 61.756 62.100 0.013 0.000 0.980 84 T CB 0.091 68.984 68.868 0.042 0.000 1.036 84 T HN 0.885 nan 8.240 nan 0.000 0.526 85 R N -0.048 120.266 120.500 -0.309 0.000 2.249 85 R HA -0.131 4.209 4.340 0.001 0.000 0.230 85 R C 1.517 177.437 176.300 -0.634 0.000 1.121 85 R CA 1.478 57.118 56.100 -0.767 0.000 0.997 85 R CB -0.702 29.161 30.300 -0.727 0.000 0.867 85 R HN 0.711 nan 8.270 nan 0.000 0.465 86 H N 0.304 119.283 119.070 -0.152 0.000 2.592 86 H HA 0.253 4.809 4.556 0.001 0.000 0.265 86 H C 1.037 176.378 175.328 0.021 0.000 0.955 86 H CA 0.858 56.866 56.048 -0.066 0.000 1.175 86 H CB 0.643 30.390 29.762 -0.025 0.000 1.433 86 H HN 0.489 nan 8.280 nan 0.000 0.537 87 G N 1.214 110.128 108.800 0.189 0.000 2.699 87 G HA2 -0.219 3.742 3.960 0.001 0.000 0.686 87 G HA3 -0.219 3.742 3.960 0.001 0.000 0.686 87 G C 0.049 175.059 174.900 0.183 0.000 1.301 87 G CA -0.123 45.094 45.100 0.195 0.000 0.816 87 G HN 0.183 nan 8.290 nan 0.000 0.595 88 D N -0.043 120.461 120.400 0.173 0.000 2.263 88 D HA -0.032 4.609 4.640 0.001 0.000 0.208 88 D C 1.540 177.940 176.300 0.167 0.000 0.971 88 D CA 1.467 55.587 54.000 0.200 0.000 0.867 88 D CB 0.110 41.042 40.800 0.221 0.000 0.929 88 D HN 0.500 nan 8.370 nan 0.000 0.492 89 D N -0.169 120.308 120.400 0.128 0.000 2.349 89 D HA 0.019 4.660 4.640 0.001 0.000 0.214 89 D C 0.548 176.887 176.300 0.066 0.000 1.063 89 D CA -0.006 54.048 54.000 0.089 0.000 0.847 89 D CB 1.268 42.111 40.800 0.072 0.000 0.933 89 D HN -0.137 nan 8.370 nan 0.000 0.513 90 V N 2.403 122.368 119.914 0.085 0.000 5.820 90 V HA -0.257 3.864 4.120 0.001 0.000 0.300 90 V C 0.311 176.405 176.094 0.000 0.000 0.585 90 V CA 1.388 63.708 62.300 0.034 0.000 0.629 90 V CB -1.825 29.971 31.823 -0.046 0.000 0.291 90 V HN 0.353 nan 8.190 nan 0.000 0.887 91 D N -2.006 118.426 120.400 0.053 0.000 2.527 91 D HA 0.183 4.824 4.640 0.001 0.000 0.224 91 D C 0.486 176.824 176.300 0.063 0.000 1.217 91 D CA 0.314 54.338 54.000 0.039 0.000 0.819 91 D CB 0.204 41.028 40.800 0.040 0.000 1.061 91 D HN 0.479 nan 8.370 nan 0.000 0.515 92 D N 0.863 121.325 120.400 0.104 0.000 3.012 92 D HA -0.178 4.463 4.640 0.001 0.000 0.222 92 D C 0.363 176.699 176.300 0.059 0.000 1.167 92 D CA 1.154 55.204 54.000 0.084 0.000 0.854 92 D CB -0.769 40.077 40.800 0.078 0.000 1.107 92 D HN 0.611 nan 8.370 nan 0.000 0.421 93 K N -0.525 119.921 120.400 0.077 0.000 2.619 93 K HA 0.164 4.485 4.320 0.001 0.000 0.201 93 K C 0.221 176.885 176.600 0.107 0.000 1.090 93 K CA -0.185 56.148 56.287 0.078 0.000 1.063 93 K CB 0.939 33.476 32.500 0.063 0.000 0.810 93 K HN 0.189 nan 8.250 nan 0.000 0.506 94 T N -1.968 112.669 114.554 0.138 0.000 2.841 94 T HA 0.674 5.025 4.350 0.001 0.000 0.296 94 T C -0.951 173.878 174.700 0.215 0.000 1.166 94 T CA -0.773 61.423 62.100 0.161 0.000 1.007 94 T CB 2.071 71.014 68.868 0.124 0.000 1.253 94 T HN 0.219 nan 8.240 nan 0.000 0.511 95 I N 0.676 121.355 120.570 0.181 0.000 2.686 95 I HA 0.656 4.827 4.170 0.001 0.000 0.295 95 I C -1.100 175.074 176.117 0.094 0.000 1.114 95 I CA -0.519 60.833 61.300 0.086 0.000 1.038 95 I CB 2.279 40.199 38.000 -0.133 0.000 1.238 95 I HN 0.878 nan 8.210 nan 0.000 0.420 96 S N 6.423 122.110 115.700 -0.021 0.000 2.566 96 S HA 0.729 5.200 4.470 0.001 0.000 0.298 96 S C -0.848 173.673 174.600 -0.131 0.000 1.083 96 S CA -0.673 57.450 58.200 -0.128 0.000 0.978 96 S CB 1.992 65.022 63.200 -0.283 0.000 1.073 96 S HN 0.416 nan 8.310 nan 0.000 0.491 97 L N 0.825 121.949 121.223 -0.166 0.000 2.323 97 L HA 0.632 4.973 4.340 0.001 0.000 0.265 97 L C -0.851 175.940 176.870 -0.132 0.000 1.012 97 L CA -0.797 53.983 54.840 -0.101 0.000 0.820 97 L CB 1.944 43.985 42.059 -0.030 0.000 1.334 97 L HN 0.727 nan 8.230 nan 0.000 0.427 98 C N 2.964 122.266 119.300 0.003 0.000 2.362 98 C HA 0.668 5.129 4.460 0.001 0.000 0.309 98 C C -0.387 174.646 174.990 0.072 0.000 1.110 98 C CA -0.340 58.735 59.018 0.096 0.000 1.485 98 C CB -0.251 27.616 27.740 0.210 0.000 1.949 98 C HN 0.474 nan 8.230 nan 0.000 0.419 99 V N 6.859 126.771 119.914 -0.004 0.000 2.384 99 V HA 0.529 4.650 4.120 0.001 0.000 0.287 99 V C 0.217 176.322 176.094 0.019 0.000 1.020 99 V CA -0.494 61.796 62.300 -0.017 0.000 0.850 99 V CB 1.417 33.111 31.823 -0.215 0.000 0.987 99 V HN 0.801 nan 8.190 nan 0.000 0.436 100 R N 3.289 123.844 120.500 0.093 0.000 2.404 100 R HA 0.389 4.730 4.340 0.001 0.000 0.291 100 R C -0.065 176.289 176.300 0.089 0.000 1.025 100 R CA -0.529 55.624 56.100 0.088 0.000 0.991 100 R CB 1.094 31.471 30.300 0.128 0.000 1.053 100 R HN 0.818 nan 8.270 nan 0.000 0.479 101 Q N 4.041 123.881 119.800 0.067 0.000 2.293 101 Q HA 0.112 4.452 4.340 0.001 0.000 0.263 101 Q C -0.979 175.111 176.000 0.149 0.000 1.002 101 Q CA -0.499 55.360 55.803 0.094 0.000 0.910 101 Q CB 0.888 29.674 28.738 0.080 0.000 1.185 101 Q HN 0.457 nan 8.270 nan 0.000 0.401 102 L N 5.184 126.515 121.223 0.180 0.000 2.313 102 L HA 0.286 4.626 4.340 0.001 0.000 0.282 102 L C -0.848 176.155 176.870 0.221 0.000 1.092 102 L CA 0.550 55.512 54.840 0.204 0.000 0.831 102 L CB 0.708 42.897 42.059 0.217 0.000 1.159 102 L HN 0.741 nan 8.230 nan 0.000 0.442 103 E N 4.607 124.921 120.200 0.190 0.000 2.356 103 E HA 0.607 4.958 4.350 0.001 0.000 0.275 103 E C -1.939 174.749 176.600 0.145 0.000 0.904 103 E CA -0.867 55.568 56.400 0.058 0.000 0.757 103 E CB 1.726 31.383 29.700 -0.072 0.000 1.232 103 E HN 0.531 nan 8.360 nan 0.000 0.442 104 Y N 0.262 120.514 120.300 -0.081 0.000 2.482 104 Y HA 0.391 4.941 4.550 0.001 0.000 0.334 104 Y C -0.897 174.985 175.900 -0.030 0.000 1.091 104 Y CA -1.179 56.896 58.100 -0.042 0.000 1.027 104 Y CB 1.023 39.475 38.460 -0.015 0.000 1.306 104 Y HN 0.870 nan 8.280 nan 0.000 0.446 105 K N 0.752 121.219 120.400 0.112 0.000 7.194 105 K HA -0.303 4.018 4.320 0.001 0.000 0.590 105 K C -1.070 175.638 176.600 0.180 0.000 2.578 105 K CA 1.589 57.947 56.287 0.119 0.000 2.000 105 K CB -0.396 32.200 32.500 0.159 0.000 1.952 105 K HN 1.011 nan 8.250 nan 0.000 0.278 106 H N 1.613 120.674 119.070 -0.015 0.000 2.355 106 H HA 0.092 4.649 4.556 0.001 0.000 0.303 106 H C -1.377 173.950 175.328 -0.002 0.000 1.061 106 H CA 0.649 56.684 56.048 -0.023 0.000 1.368 106 H CB -0.926 28.827 29.762 -0.016 0.000 1.412 106 H HN 0.537 nan 8.280 nan 0.000 0.523 107 P HA 0.054 nan 4.420 nan 0.000 0.238 107 P C -0.562 176.798 177.300 0.100 0.000 1.649 107 P CA 0.622 63.776 63.100 0.091 0.000 0.960 107 P CB -0.343 31.399 31.700 0.070 0.000 1.911 108 E N 0.389 120.648 120.200 0.099 0.000 2.914 108 E HA 0.283 4.634 4.350 0.001 0.000 0.246 108 E C -0.286 176.345 176.600 0.051 0.000 1.146 108 E CA -0.678 55.790 56.400 0.114 0.000 0.803 108 E CB -0.656 29.186 29.700 0.237 0.000 1.409 108 E HN -0.114 nan 8.360 nan 0.000 0.392 109 S N 2.155 117.879 115.700 0.040 0.000 3.812 109 S HA -0.146 4.325 4.470 0.001 0.000 0.341 109 S C 0.997 175.590 174.600 -0.012 0.000 1.057 109 S CA 1.555 59.763 58.200 0.014 0.000 1.015 109 S CB -1.467 61.740 63.200 0.012 0.000 0.893 109 S HN 1.249 nan 8.310 nan 0.000 0.476 110 G N -0.255 108.540 108.800 -0.008 0.000 3.400 110 G HA2 -0.229 3.731 3.960 0.001 0.000 0.209 110 G HA3 -0.229 3.731 3.960 0.001 0.000 0.209 110 G C -0.215 174.630 174.900 -0.092 0.000 1.411 110 G CA 0.374 45.452 45.100 -0.036 0.000 0.917 110 G HN 0.667 nan 8.290 nan 0.000 0.570 111 E N -0.464 119.642 120.200 -0.155 0.000 2.447 111 E HA 0.536 4.887 4.350 0.001 0.000 0.258 111 E C -0.857 175.619 176.600 -0.206 0.000 0.916 111 E CA -0.585 55.602 56.400 -0.355 0.000 0.846 111 E CB 0.858 30.294 29.700 -0.439 0.000 1.517 111 E HN 0.115 nan 8.360 nan 0.000 0.418 112 T N 1.363 115.793 114.554 -0.207 0.000 2.853 112 T HA 0.189 4.540 4.350 0.001 0.000 0.298 112 T C -0.120 174.313 174.700 -0.445 0.000 0.978 112 T CA -0.146 61.839 62.100 -0.191 0.000 1.152 112 T CB 0.178 68.972 68.868 -0.123 0.000 0.914 112 T HN 0.095 nan 8.240 nan 0.000 0.539 113 V N 4.561 124.088 119.914 -0.645 0.000 2.532 113 V HA 0.437 4.558 4.120 0.001 0.000 0.295 113 V C -0.765 174.881 176.094 -0.746 0.000 1.041 113 V CA -0.889 60.991 62.300 -0.701 0.000 0.926 113 V CB 0.906 32.183 31.823 -0.909 0.000 0.992 113 V HN 0.730 nan 8.190 nan 0.000 0.457 114 Y N 1.159 121.357 120.300 -0.171 0.000 2.377 114 Y HA 0.656 5.207 4.550 0.002 0.000 0.339 114 Y C 0.903 176.821 175.900 0.031 0.000 1.011 114 Y CA -0.494 57.584 58.100 -0.037 0.000 1.093 114 Y CB 1.667 40.137 38.460 0.017 0.000 1.201 114 Y HN 0.772 nan 8.280 nan 0.000 0.455 115 G N 1.119 110.071 108.800 0.254 0.000 2.442 115 G HA2 0.315 4.276 3.960 0.001 0.000 0.249 115 G HA3 0.315 4.276 3.960 0.001 0.000 0.249 115 G C 0.609 175.629 174.900 0.201 0.000 1.263 115 G CA -0.436 44.799 45.100 0.226 0.000 0.846 115 G HN 0.610 nan 8.290 nan 0.000 0.555 116 V N 1.567 121.580 119.914 0.164 0.000 2.239 116 V HA -0.173 3.947 4.120 0.001 0.000 0.242 116 V C 2.878 179.068 176.094 0.160 0.000 1.038 116 V CA 1.984 64.365 62.300 0.134 0.000 1.002 116 V CB -0.668 31.206 31.823 0.086 0.000 0.641 116 V HN 0.872 nan 8.190 nan 0.000 0.449 117 C N 0.800 120.204 119.300 0.173 0.000 2.450 117 C HA -0.073 4.388 4.460 0.001 0.000 0.279 117 C C 3.251 178.389 174.990 0.248 0.000 1.335 117 C CA 1.302 60.463 59.018 0.238 0.000 1.749 117 C CB -1.075 26.821 27.740 0.260 0.000 1.963 117 C HN 0.771 nan 8.230 nan 0.000 0.501 118 S N -0.987 114.837 115.700 0.205 0.000 2.446 118 S HA -0.086 4.385 4.470 0.001 0.000 0.225 118 S C 1.578 176.208 174.600 0.049 0.000 1.016 118 S CA 1.619 59.891 58.200 0.120 0.000 0.943 118 S CB -0.771 62.529 63.200 0.168 0.000 0.786 118 S HN 0.627 nan 8.310 nan 0.000 0.508 119 T N 1.464 116.086 114.554 0.113 0.000 2.737 119 T HA -0.062 4.289 4.350 0.001 0.000 0.265 119 T C 1.425 176.176 174.700 0.085 0.000 1.038 119 T CA 1.493 63.646 62.100 0.088 0.000 1.144 119 T CB -0.669 68.297 68.868 0.164 0.000 0.866 119 T HN 0.554 nan 8.240 nan 0.000 0.434 120 Y N 1.880 122.192 120.300 0.020 0.000 2.114 120 Y HA -0.153 4.398 4.550 0.001 0.000 0.282 120 Y C 1.938 177.821 175.900 -0.029 0.000 1.165 120 Y CA 1.199 59.307 58.100 0.013 0.000 1.148 120 Y CB -0.675 37.794 38.460 0.016 0.000 0.972 120 Y HN 0.146 nan 8.280 nan 0.000 0.504 121 L N -0.536 120.524 121.223 -0.271 0.000 2.131 121 L HA -0.130 4.211 4.340 0.001 0.000 0.206 121 L C 2.370 179.039 176.870 -0.335 0.000 1.087 121 L CA 1.699 56.294 54.840 -0.408 0.000 0.767 121 L CB -0.740 41.136 42.059 -0.306 0.000 0.917 121 L HN 0.383 nan 8.230 nan 0.000 0.441 122 T N -5.199 109.163 114.554 -0.319 0.000 3.148 122 T HA -0.089 4.262 4.350 0.001 0.000 0.253 122 T C 1.012 175.392 174.700 -0.534 0.000 1.134 122 T CA 0.654 62.522 62.100 -0.387 0.000 1.051 122 T CB -0.355 68.279 68.868 -0.391 0.000 0.959 122 T HN 0.424 nan 8.240 nan 0.000 0.525 123 H N -0.590 118.409 119.070 -0.118 0.000 2.784 123 H HA 0.500 5.057 4.556 0.001 0.000 0.273 123 H C 0.288 175.538 175.328 -0.130 0.000 1.112 123 H CA -0.708 55.279 56.048 -0.103 0.000 1.162 123 H CB 0.532 30.249 29.762 -0.074 0.000 1.586 123 H HN 0.313 nan 8.280 nan 0.000 0.548 124 I N 2.078 122.557 120.570 -0.151 0.000 2.638 124 I HA 0.006 4.177 4.170 0.001 0.000 0.286 124 I C -0.119 175.922 176.117 -0.127 0.000 1.088 124 I CA -0.269 60.918 61.300 -0.188 0.000 1.397 124 I CB 0.671 38.439 38.000 -0.387 0.000 1.414 124 I HN 0.186 nan 8.210 nan 0.000 0.566 125 E N 7.501 127.649 120.200 -0.087 0.000 2.242 125 E HA 0.372 4.723 4.350 0.001 0.000 0.275 125 E C -2.296 174.256 176.600 -0.079 0.000 1.002 125 E CA -2.028 54.331 56.400 -0.068 0.000 0.841 125 E CB 0.715 30.393 29.700 -0.037 0.000 1.109 125 E HN 0.348 nan 8.360 nan 0.000 0.394 126 P HA -0.006 nan 4.420 nan 0.000 0.264 126 P C 0.739 178.012 177.300 -0.044 0.000 1.183 126 P CA 1.190 64.247 63.100 -0.072 0.000 0.763 126 P CB 0.400 32.065 31.700 -0.059 0.000 0.807 127 G N 1.398 110.176 108.800 -0.036 0.000 2.258 127 G HA2 -0.236 3.725 3.960 0.001 0.000 0.233 127 G HA3 -0.236 3.725 3.960 0.001 0.000 0.233 127 G C 0.467 175.361 174.900 -0.010 0.000 1.006 127 G CA -0.001 45.089 45.100 -0.017 0.000 0.620 127 G HN 0.588 nan 8.290 nan 0.000 0.511 128 S N 1.209 116.901 115.700 -0.013 0.000 2.579 128 S HA 0.434 4.905 4.470 0.001 0.000 0.275 128 S C 0.272 174.883 174.600 0.019 0.000 1.345 128 S CA 0.030 58.233 58.200 0.004 0.000 1.031 128 S CB 1.127 64.327 63.200 0.001 0.000 0.892 128 S HN 0.492 nan 8.310 nan 0.000 0.529 129 E N 0.866 121.077 120.200 0.019 0.000 2.216 129 E HA 0.510 4.861 4.350 0.001 0.000 0.279 129 E C -1.101 175.515 176.600 0.027 0.000 0.997 129 E CA -0.571 55.825 56.400 -0.005 0.000 0.817 129 E CB 1.341 31.017 29.700 -0.041 0.000 1.096 129 E HN 0.226 nan 8.360 nan 0.000 0.393 130 V N 2.939 122.844 119.914 -0.014 0.000 2.789 130 V HA 0.258 4.379 4.120 0.001 0.000 0.311 130 V C -0.656 175.361 176.094 -0.129 0.000 1.073 130 V CA -1.074 61.230 62.300 0.007 0.000 0.921 130 V CB 2.032 33.876 31.823 0.035 0.000 1.009 130 V HN 0.584 nan 8.190 nan 0.000 0.426 131 K N 4.616 124.962 120.400 -0.090 0.000 2.227 131 K HA 0.703 5.023 4.320 0.001 0.000 0.280 131 K C -1.027 175.498 176.600 -0.126 0.000 1.041 131 K CA -0.079 56.129 56.287 -0.133 0.000 0.905 131 K CB 1.223 33.674 32.500 -0.082 0.000 1.068 131 K HN 0.494 nan 8.250 nan 0.000 0.470 132 I N 2.535 123.018 120.570 -0.144 0.000 2.466 132 I HA 0.225 4.396 4.170 0.001 0.000 0.289 132 I C 0.085 176.183 176.117 -0.032 0.000 1.026 132 I CA -0.688 60.541 61.300 -0.119 0.000 1.078 132 I CB 2.203 40.118 38.000 -0.142 0.000 1.249 132 I HN 0.715 nan 8.210 nan 0.000 0.429 133 T N 1.581 116.135 114.554 0.001 0.000 2.940 133 T HA 0.961 5.311 4.350 0.001 0.000 0.288 133 T C 0.124 174.860 174.700 0.061 0.000 1.045 133 T CA -0.196 61.948 62.100 0.073 0.000 1.018 133 T CB 2.225 71.128 68.868 0.058 0.000 1.151 133 T HN 1.143 nan 8.240 nan 0.000 0.529 134 G N 0.747 109.606 108.800 0.098 0.000 2.342 134 G HA2 0.168 4.128 3.960 0.001 0.000 0.220 134 G HA3 0.168 4.128 3.960 0.001 0.000 0.220 134 G C -3.226 171.726 174.900 0.087 0.000 1.243 134 G CA -0.490 44.646 45.100 0.060 0.000 1.083 134 G HN 0.835 nan 8.290 nan 0.000 0.500 135 P HA 0.514 nan 4.420 nan 0.000 0.276 135 P C -0.092 177.222 177.300 0.023 0.000 1.244 135 P CA 0.168 63.286 63.100 0.030 0.000 0.801 135 P CB 1.634 33.371 31.700 0.062 0.000 1.006 136 V N -2.054 117.865 119.914 0.008 0.000 2.735 136 V HA 0.973 5.094 4.120 0.001 0.000 0.310 136 V C -0.375 175.728 176.094 0.013 0.000 1.061 136 V CA -0.297 62.009 62.300 0.010 0.000 0.913 136 V CB 1.083 32.907 31.823 0.002 0.000 1.005 136 V HN 1.034 nan 8.190 nan 0.000 0.428 137 G N 3.406 112.220 108.800 0.024 0.000 2.931 137 G HA2 0.095 4.056 3.960 0.001 0.000 0.675 137 G HA3 0.095 4.056 3.960 0.001 0.000 0.675 137 G C -0.690 174.238 174.900 0.047 0.000 1.339 137 G CA -0.225 44.897 45.100 0.037 0.000 0.866 137 G HN 1.008 nan 8.290 nan 0.000 0.616 138 K N 0.399 120.835 120.400 0.060 0.000 2.533 138 K HA 0.162 4.482 4.320 0.001 0.000 0.202 138 K C 1.244 177.910 176.600 0.110 0.000 1.096 138 K CA 0.278 56.607 56.287 0.071 0.000 1.056 138 K CB 1.489 34.023 32.500 0.056 0.000 0.890 138 K HN 0.541 nan 8.250 nan 0.000 0.552 139 E N 0.706 120.983 120.200 0.128 0.000 2.385 139 E HA 0.067 4.418 4.350 0.001 0.000 0.194 139 E C 0.969 177.745 176.600 0.293 0.000 1.013 139 E CA 0.650 57.167 56.400 0.195 0.000 0.866 139 E CB 0.441 30.233 29.700 0.154 0.000 0.832 139 E HN 0.008 nan 8.360 nan 0.000 0.500 140 M N 1.600 121.323 119.600 0.206 0.000 2.778 140 M HA 0.286 4.767 4.480 0.001 0.000 0.359 140 M C -0.705 175.683 176.300 0.147 0.000 1.216 140 M CA -0.120 55.315 55.300 0.226 0.000 0.935 140 M CB 0.374 33.121 32.600 0.245 0.000 1.330 140 M HN 0.044 nan 8.290 nan 0.000 0.516 141 L N 0.780 122.040 121.223 0.061 0.000 2.399 141 L HA 0.416 4.757 4.340 0.001 0.000 0.266 141 L C -0.063 176.724 176.870 -0.139 0.000 1.114 141 L CA -0.779 54.056 54.840 -0.007 0.000 0.804 141 L CB 0.781 42.851 42.059 0.018 0.000 1.146 141 L HN 0.126 nan 8.230 nan 0.000 0.451 142 L N 4.644 125.718 121.223 -0.248 0.000 2.292 142 L HA 0.476 4.816 4.340 0.001 0.000 0.284 142 L C -1.956 174.761 176.870 -0.254 0.000 1.065 142 L CA -1.357 53.245 54.840 -0.398 0.000 0.806 142 L CB 0.701 42.440 42.059 -0.534 0.000 1.175 142 L HN 0.361 nan 8.230 nan 0.000 0.431 143 P HA 0.075 nan 4.420 nan 0.000 0.271 143 P C -0.725 176.531 177.300 -0.074 0.000 1.218 143 P CA -0.176 62.827 63.100 -0.161 0.000 0.780 143 P CB 0.756 32.299 31.700 -0.262 0.000 0.901 144 D N 0.422 120.811 120.400 -0.018 0.000 2.344 144 D HA -0.025 4.616 4.640 0.001 0.000 0.242 144 D C -0.048 176.367 176.300 0.193 0.000 1.159 144 D CA 0.526 54.561 54.000 0.059 0.000 0.859 144 D CB 0.044 40.858 40.800 0.024 0.000 0.925 144 D HN 0.381 nan 8.370 nan 0.000 0.510 145 D N 0.729 121.230 120.400 0.167 0.000 2.347 145 D HA 0.095 4.736 4.640 0.001 0.000 0.235 145 D C -1.775 174.638 176.300 0.187 0.000 1.149 145 D CA -2.145 51.943 54.000 0.147 0.000 0.850 145 D CB 1.796 42.662 40.800 0.110 0.000 1.061 145 D HN -0.086 nan 8.370 nan 0.000 0.487 146 P HA -0.010 nan 4.420 nan 0.000 0.226 146 P C 0.179 177.368 177.300 -0.185 0.000 1.153 146 P CA 0.760 63.787 63.100 -0.121 0.000 0.777 146 P CB 0.335 31.914 31.700 -0.201 0.000 0.794 147 E N -0.854 119.301 120.200 -0.076 0.000 2.451 147 E HA 0.279 4.630 4.350 0.001 0.000 0.194 147 E C 0.312 176.918 176.600 0.011 0.000 1.027 147 E CA -0.495 55.842 56.400 -0.104 0.000 0.914 147 E CB 0.168 29.838 29.700 -0.050 0.000 1.054 147 E HN 0.134 nan 8.360 nan 0.000 0.461 148 A N 1.193 124.094 122.820 0.135 0.000 2.386 148 A HA 0.231 4.552 4.320 0.001 0.000 0.248 148 A C -0.126 177.649 177.584 0.319 0.000 1.082 148 A CA -0.251 51.935 52.037 0.249 0.000 0.789 148 A CB 0.214 19.380 19.000 0.276 0.000 1.025 148 A HN 0.212 nan 8.150 nan 0.000 0.490 149 N N -0.618 118.280 118.700 0.331 0.000 2.498 149 N HA 0.511 5.252 4.740 0.001 0.000 0.287 149 N C -1.347 174.395 175.510 0.386 0.000 1.097 149 N CA -0.503 52.785 53.050 0.397 0.000 0.973 149 N CB 1.782 40.502 38.487 0.387 0.000 1.153 149 N HN 0.302 nan 8.380 nan 0.000 0.472 150 V N 2.874 123.003 119.914 0.358 0.000 2.462 150 V HA 0.325 4.446 4.120 0.001 0.000 0.288 150 V C -0.408 175.844 176.094 0.264 0.000 1.020 150 V CA -0.580 61.902 62.300 0.303 0.000 0.857 150 V CB 0.845 32.763 31.823 0.158 0.000 1.013 150 V HN 0.589 nan 8.190 nan 0.000 0.431 151 I N 5.615 126.341 120.570 0.261 0.000 2.331 151 I HA 0.484 4.655 4.170 0.001 0.000 0.292 151 I C -0.162 176.053 176.117 0.164 0.000 0.998 151 I CA -0.127 61.272 61.300 0.164 0.000 1.267 151 I CB 1.371 39.435 38.000 0.107 0.000 1.386 151 I HN 0.469 nan 8.210 nan 0.000 0.476 152 M N 7.673 127.343 119.600 0.118 0.000 2.181 152 M HA 0.488 4.969 4.480 0.001 0.000 0.323 152 M C -1.079 175.254 176.300 0.055 0.000 1.004 152 M CA -0.302 55.080 55.300 0.137 0.000 0.941 152 M CB 1.884 34.580 32.600 0.160 0.000 1.579 152 M HN 0.372 nan 8.290 nan 0.000 0.427 153 L N 3.320 124.573 121.223 0.051 0.000 2.324 153 L HA 0.839 5.180 4.340 0.001 0.000 0.274 153 L C -0.358 176.563 176.870 0.085 0.000 1.012 153 L CA -0.576 54.290 54.840 0.043 0.000 0.859 153 L CB 1.184 43.245 42.059 0.003 0.000 1.224 153 L HN 0.783 nan 8.230 nan 0.000 0.429 154 A N 2.136 125.044 122.820 0.146 0.000 2.350 154 A HA 0.925 5.246 4.320 0.001 0.000 0.324 154 A C -0.072 177.719 177.584 0.345 0.000 1.118 154 A CA -0.468 51.677 52.037 0.182 0.000 0.783 154 A CB 1.670 20.702 19.000 0.053 0.000 1.236 154 A HN 0.665 nan 8.150 nan 0.000 0.457 155 G N 0.220 109.179 108.800 0.266 0.000 2.609 155 G HA2 0.637 4.598 3.960 0.001 0.000 0.308 155 G HA3 0.637 4.598 3.960 0.001 0.000 0.308 155 G C 0.543 175.608 174.900 0.276 0.000 1.369 155 G CA 0.340 45.599 45.100 0.265 0.000 0.958 155 G HN 2.143 nan 8.290 nan 0.000 0.499 156 G N 1.977 110.967 108.800 0.316 0.000 2.629 156 G HA2 -0.280 3.681 3.960 0.001 0.000 0.313 156 G HA3 -0.280 3.681 3.960 0.001 0.000 0.313 156 G C 1.638 176.755 174.900 0.361 0.000 1.217 156 G CA 1.662 46.926 45.100 0.273 0.000 0.994 156 G HN 1.921 nan 8.290 nan 0.000 0.549 157 T N -0.554 114.166 114.554 0.276 0.000 3.160 157 T HA 0.358 4.709 4.350 0.001 0.000 0.257 157 T C 2.212 177.071 174.700 0.266 0.000 1.147 157 T CA 1.338 63.604 62.100 0.278 0.000 1.064 157 T CB 0.006 69.048 68.868 0.290 0.000 0.949 157 T HN 1.641 nan 8.240 nan 0.000 0.526 158 G N 1.271 110.213 108.800 0.237 0.000 2.708 158 G HA2 -0.002 3.959 3.960 0.001 0.000 0.210 158 G HA3 -0.002 3.959 3.960 0.001 0.000 0.210 158 G C 1.166 176.098 174.900 0.053 0.000 1.141 158 G CA 0.099 45.292 45.100 0.156 0.000 0.788 158 G HN 0.525 nan 8.290 nan 0.000 0.531 159 I N 1.266 121.845 120.570 0.015 0.000 2.614 159 I HA 0.030 4.201 4.170 0.001 0.000 0.258 159 I C 2.752 178.749 176.117 -0.201 0.000 1.189 159 I CA 0.705 61.873 61.300 -0.221 0.000 1.462 159 I CB -0.116 37.663 38.000 -0.369 0.000 1.092 159 I HN 0.169 nan 8.210 nan 0.000 0.442 160 A N 1.962 124.728 122.820 -0.090 0.000 1.865 160 A HA -0.108 4.213 4.320 0.001 0.000 0.217 160 A C 0.141 177.530 177.584 -0.326 0.000 1.191 160 A CA 2.086 54.030 52.037 -0.155 0.000 0.623 160 A CB -2.248 16.733 19.000 -0.033 0.000 0.826 160 A HN 0.419 nan 8.150 nan 0.000 0.444 161 P HA -0.156 nan 4.420 nan 0.000 0.218 161 P C 1.425 178.069 177.300 -1.093 0.000 1.149 161 P CA 1.257 63.999 63.100 -0.598 0.000 0.817 161 P CB -0.282 31.191 31.700 -0.378 0.000 0.785 162 M N -0.124 119.052 119.600 -0.707 0.000 2.108 162 M HA -0.130 4.350 4.480 0.001 0.000 0.261 162 M C 2.402 178.383 176.300 -0.531 0.000 1.066 162 M CA 1.533 56.499 55.300 -0.556 0.000 1.107 162 M CB -1.932 30.523 32.600 -0.243 0.000 1.356 162 M HN -0.014 nan 8.290 nan 0.000 0.406 163 R N 0.401 120.546 120.500 -0.591 0.000 2.120 163 R HA -0.146 4.194 4.340 0.001 0.000 0.234 163 R C 2.216 178.075 176.300 -0.734 0.000 1.123 163 R CA 2.072 57.689 56.100 -0.806 0.000 0.975 163 R CB -0.248 29.362 30.300 -1.150 0.000 0.866 163 R HN 0.581 nan 8.270 nan 0.000 0.446 164 T N -1.723 112.441 114.554 -0.650 0.000 2.951 164 T HA -0.098 4.252 4.350 0.001 0.000 0.268 164 T C 1.554 176.096 174.700 -0.263 0.000 1.073 164 T CA 0.807 62.642 62.100 -0.442 0.000 1.134 164 T CB -0.299 68.339 68.868 -0.383 0.000 0.884 164 T HN 0.226 nan 8.240 nan 0.000 0.479 165 Y N 1.475 121.610 120.300 -0.276 0.000 2.153 165 Y HA 0.308 4.859 4.550 0.001 0.000 0.289 165 Y C 2.442 178.189 175.900 -0.256 0.000 1.127 165 Y CA -0.292 57.618 58.100 -0.317 0.000 1.131 165 Y CB -1.076 37.139 38.460 -0.409 0.000 0.995 165 Y HN 0.180 nan 8.280 nan 0.000 0.505 166 L N -1.908 119.315 121.223 0.001 0.000 2.093 166 L HA -0.231 4.110 4.340 0.001 0.000 0.208 166 L C 2.495 179.495 176.870 0.217 0.000 1.085 166 L CA 1.185 56.064 54.840 0.065 0.000 0.755 166 L CB -0.518 41.623 42.059 0.137 0.000 0.904 166 L HN 0.378 nan 8.230 nan 0.000 0.435 167 W N 0.396 121.600 121.300 -0.160 0.000 2.379 167 W HA -0.206 4.455 4.660 0.001 0.000 0.307 167 W C 2.857 179.317 176.519 -0.098 0.000 1.200 167 W CA 0.666 57.947 57.345 -0.107 0.000 1.297 167 W CB -0.128 29.266 29.460 -0.111 0.000 1.140 167 W HN 0.148 nan 8.180 nan 0.000 0.507 168 R N 0.307 120.883 120.500 0.127 0.000 2.103 168 R HA -0.233 4.107 4.340 0.001 0.000 0.242 168 R C 2.161 178.447 176.300 -0.023 0.000 1.142 168 R CA 2.169 58.282 56.100 0.021 0.000 0.960 168 R CB -0.491 29.752 30.300 -0.095 0.000 0.858 168 R HN 0.150 nan 8.270 nan 0.000 0.439 169 M N -1.454 117.997 119.600 -0.249 0.000 2.254 169 M HA -0.031 4.450 4.480 0.001 0.000 0.265 169 M C 0.670 176.515 176.300 -0.760 0.000 1.066 169 M CA 1.408 56.306 55.300 -0.669 0.000 1.123 169 M CB 0.352 32.005 32.600 -1.579 0.000 1.388 169 M HN 0.116 nan 8.290 nan 0.000 0.425 170 F N -1.365 118.464 119.950 -0.202 0.000 2.871 170 F HA 0.276 4.804 4.527 0.001 0.000 0.344 170 F C 0.335 176.040 175.800 -0.158 0.000 1.078 170 F CA -0.648 57.166 58.000 -0.310 0.000 1.149 170 F CB 0.321 39.059 39.000 -0.436 0.000 1.087 170 F HN -0.329 nan 8.300 nan 0.000 0.557 171 K N 1.827 122.215 120.400 -0.020 0.000 2.276 171 K HA 0.094 4.414 4.320 0.001 0.000 0.283 171 K C 0.469 177.070 176.600 0.002 0.000 1.044 171 K CA 0.026 56.262 56.287 -0.085 0.000 0.944 171 K CB 0.946 33.336 32.500 -0.183 0.000 1.012 171 K HN 0.045 nan 8.250 nan 0.000 0.472 172 D N 2.075 122.485 120.400 0.017 0.000 2.178 172 D HA -0.159 4.482 4.640 0.001 0.000 0.201 172 D C 1.447 177.753 176.300 0.009 0.000 0.980 172 D CA 1.191 55.212 54.000 0.035 0.000 0.842 172 D CB 0.271 41.088 40.800 0.028 0.000 0.948 172 D HN 0.615 nan 8.370 nan 0.000 0.472 173 A N 1.071 123.884 122.820 -0.013 0.000 1.968 173 A HA -0.136 4.184 4.320 0.001 0.000 0.217 173 A C 2.090 179.653 177.584 -0.035 0.000 1.169 173 A CA 0.945 52.967 52.037 -0.025 0.000 0.638 173 A CB -0.098 18.886 19.000 -0.025 0.000 0.812 173 A HN 0.002 nan 8.150 nan 0.000 0.446 174 E N 0.225 120.423 120.200 -0.004 0.000 2.047 174 E HA -0.140 4.211 4.350 0.001 0.000 0.191 174 E C 2.220 178.841 176.600 0.035 0.000 0.987 174 E CA 0.913 57.330 56.400 0.027 0.000 0.799 174 E CB -0.334 29.415 29.700 0.083 0.000 0.752 174 E HN 0.588 nan 8.360 nan 0.000 0.449 175 R N 0.519 121.042 120.500 0.040 0.000 2.096 175 R HA -0.067 4.274 4.340 0.001 0.000 0.235 175 R C 2.297 178.617 176.300 0.032 0.000 1.127 175 R CA 1.164 57.294 56.100 0.050 0.000 0.968 175 R CB -0.297 30.035 30.300 0.054 0.000 0.861 175 R HN 0.081 nan 8.270 nan 0.000 0.440 176 A N 0.965 123.791 122.820 0.011 0.000 1.969 176 A HA -0.036 4.284 4.320 0.001 0.000 0.218 176 A C 2.251 179.820 177.584 -0.024 0.000 1.169 176 A CA 1.553 53.587 52.037 -0.005 0.000 0.635 176 A CB -0.328 18.663 19.000 -0.015 0.000 0.810 176 A HN 0.386 nan 8.150 nan 0.000 0.445 177 A N -0.294 122.493 122.820 -0.055 0.000 1.975 177 A HA 0.061 4.382 4.320 0.001 0.000 0.215 177 A C 0.662 178.239 177.584 -0.013 0.000 1.170 177 A CA 0.444 52.410 52.037 -0.118 0.000 0.656 177 A CB -0.069 18.711 19.000 -0.367 0.000 0.821 177 A HN 0.471 nan 8.150 nan 0.000 0.449 178 N N 0.262 118.996 118.700 0.057 0.000 2.816 178 N HA 0.269 5.010 4.740 0.001 0.000 0.236 178 N C -2.548 173.018 175.510 0.094 0.000 1.076 178 N CA -1.218 51.898 53.050 0.109 0.000 0.902 178 N CB 1.246 39.831 38.487 0.163 0.000 1.149 178 N HN 0.051 nan 8.380 nan 0.000 0.506 179 P HA -0.058 nan 4.420 nan 0.000 0.219 179 P C 1.174 178.511 177.300 0.062 0.000 1.150 179 P CA 0.942 64.072 63.100 0.051 0.000 0.814 179 P CB 0.634 32.353 31.700 0.033 0.000 0.787 180 E N -2.274 117.974 120.200 0.080 0.000 2.268 180 E HA -0.136 4.215 4.350 0.001 0.000 0.195 180 E C -0.015 176.677 176.600 0.153 0.000 0.995 180 E CA 0.455 56.910 56.400 0.092 0.000 0.836 180 E CB -0.071 29.678 29.700 0.082 0.000 0.763 180 E HN 0.227 nan 8.360 nan 0.000 0.491 181 Y N 1.392 121.696 120.300 0.008 0.000 2.575 181 Y HA 0.194 4.744 4.550 0.001 0.000 0.326 181 Y C -1.141 174.766 175.900 0.012 0.000 0.979 181 Y CA -0.792 57.313 58.100 0.008 0.000 1.286 181 Y CB 0.602 39.058 38.460 -0.007 0.000 1.093 181 Y HN -0.215 nan 8.280 nan 0.000 0.501 182 Q N 6.765 126.422 119.800 -0.238 0.000 2.357 182 Q HA 0.203 4.544 4.340 0.001 0.000 0.266 182 Q C -1.294 174.481 176.000 -0.375 0.000 1.021 182 Q CA -0.723 54.946 55.803 -0.225 0.000 0.784 182 Q CB 2.136 30.820 28.738 -0.091 0.000 1.243 182 Q HN 0.737 nan 8.270 nan 0.000 0.465 183 F N 3.434 123.013 119.950 -0.618 0.000 2.412 183 F HA 0.207 4.735 4.527 0.001 0.000 0.348 183 F C 0.840 176.467 175.800 -0.289 0.000 1.102 183 F CA 0.016 57.640 58.000 -0.628 0.000 1.196 183 F CB 0.637 39.203 39.000 -0.722 0.000 1.144 183 F HN 0.446 nan 8.300 nan 0.000 0.541 184 K N 3.524 123.348 120.400 -0.960 0.000 2.609 184 K HA 0.383 4.703 4.320 0.001 0.000 0.195 184 K C 0.464 176.653 176.600 -0.684 0.000 1.144 184 K CA -0.181 55.740 56.287 -0.611 0.000 1.084 184 K CB 0.145 32.476 32.500 -0.281 0.000 0.877 184 K HN 0.700 nan 8.250 nan 0.000 0.540 185 G N 1.101 109.085 108.800 -1.361 0.000 2.546 185 G HA2 0.305 4.266 3.960 0.001 0.000 0.239 185 G HA3 0.305 4.266 3.960 0.001 0.000 0.239 185 G C -1.107 173.742 174.900 -0.085 0.000 1.476 185 G CA -0.466 44.279 45.100 -0.592 0.000 1.064 185 G HN 0.204 nan 8.290 nan 0.000 0.561 186 F N 0.718 120.762 119.950 0.156 0.000 2.540 186 F HA 0.627 5.155 4.527 0.001 0.000 0.317 186 F C 0.009 176.125 175.800 0.526 0.000 1.104 186 F CA -1.158 57.041 58.000 0.331 0.000 0.913 186 F CB 2.186 41.310 39.000 0.207 0.000 1.170 186 F HN 0.568 nan 8.300 nan 0.000 0.450 187 S N 4.892 120.551 115.700 -0.068 0.000 2.570 187 S HA 0.690 5.161 4.470 0.001 0.000 0.286 187 S C -2.053 172.429 174.600 -0.196 0.000 1.099 187 S CA -0.603 57.582 58.200 -0.026 0.000 0.913 187 S CB 2.045 65.387 63.200 0.237 0.000 1.085 187 S HN 0.821 nan 8.310 nan 0.000 0.480 188 W N 3.416 124.578 121.300 -0.230 0.000 2.756 188 W HA 0.592 5.253 4.660 0.001 0.000 0.333 188 W C -2.327 174.182 176.519 -0.016 0.000 1.025 188 W CA -1.709 55.496 57.345 -0.233 0.000 1.246 188 W CB 1.490 30.829 29.460 -0.200 0.000 1.358 188 W HN 0.737 nan 8.180 nan 0.000 0.444 189 L N 7.290 128.724 121.223 0.350 0.000 2.265 189 L HA 0.578 4.919 4.340 0.001 0.000 0.289 189 L C -1.019 175.943 176.870 0.154 0.000 1.033 189 L CA -0.485 54.490 54.840 0.226 0.000 0.814 189 L CB 1.347 43.604 42.059 0.330 0.000 1.203 189 L HN 0.106 nan 8.230 nan 0.000 0.423 190 V N 6.395 126.330 119.914 0.035 0.000 2.333 190 V HA 0.338 4.459 4.120 0.001 0.000 0.274 190 V C -0.496 175.753 176.094 0.258 0.000 1.028 190 V CA -0.421 61.928 62.300 0.082 0.000 0.851 190 V CB 0.682 32.462 31.823 -0.071 0.000 1.000 190 V HN 0.580 nan 8.190 nan 0.000 0.456 191 F N 4.101 124.137 119.950 0.143 0.000 2.449 191 F HA 0.822 5.350 4.527 0.002 0.000 0.342 191 F C 0.478 176.409 175.800 0.218 0.000 1.127 191 F CA -1.599 56.522 58.000 0.202 0.000 0.975 191 F CB 1.601 40.778 39.000 0.295 0.000 1.146 191 F HN 0.504 nan 8.300 nan 0.000 0.444 192 G N 5.503 114.408 108.800 0.175 0.000 2.368 192 G HA2 0.604 4.565 3.960 0.001 0.000 0.320 192 G HA3 0.604 4.565 3.960 0.001 0.000 0.320 192 G C -1.492 173.262 174.900 -0.243 0.000 1.158 192 G CA -0.506 44.585 45.100 -0.016 0.000 0.912 192 G HN 0.933 nan 8.290 nan 0.000 0.456 193 V N 0.192 119.941 119.914 -0.274 0.000 3.216 193 V HA 0.695 4.816 4.120 0.001 0.000 0.302 193 V C -2.362 173.645 176.094 -0.146 0.000 1.286 193 V CA -1.865 60.273 62.300 -0.269 0.000 1.048 193 V CB 2.143 33.677 31.823 -0.481 0.000 1.081 193 V HN 0.403 nan 8.190 nan 0.000 0.442 194 P HA 0.137 nan 4.420 nan 0.000 0.226 194 P C 0.480 177.730 177.300 -0.083 0.000 1.161 194 P CA 1.302 64.368 63.100 -0.057 0.000 0.804 194 P CB 0.289 31.982 31.700 -0.011 0.000 0.829 195 T N -5.906 108.584 114.554 -0.107 0.000 2.868 195 T HA 0.320 4.671 4.350 0.001 0.000 0.306 195 T C 0.878 175.490 174.700 -0.147 0.000 1.224 195 T CA -0.334 61.703 62.100 -0.104 0.000 1.012 195 T CB 0.973 69.800 68.868 -0.069 0.000 1.221 195 T HN -0.338 nan 8.240 nan 0.000 0.499 196 T N 2.344 116.811 114.554 -0.145 0.000 2.699 196 T HA -0.001 4.349 4.350 0.001 0.000 0.268 196 T C -0.885 173.733 174.700 -0.137 0.000 1.036 196 T CA 1.933 63.928 62.100 -0.176 0.000 1.147 196 T CB -1.091 67.700 68.868 -0.128 0.000 0.862 196 T HN 0.630 nan 8.240 nan 0.000 0.446 197 P HA 0.076 nan 4.420 nan 0.000 0.237 197 P C 0.410 177.669 177.300 -0.069 0.000 1.178 197 P CA 0.822 63.882 63.100 -0.067 0.000 0.766 197 P CB -0.262 31.411 31.700 -0.045 0.000 0.876 198 N N -0.440 118.205 118.700 -0.091 0.000 2.336 198 N HA 0.105 4.845 4.740 0.001 0.000 0.189 198 N C 0.473 175.919 175.510 -0.106 0.000 1.113 198 N CA -0.071 52.927 53.050 -0.086 0.000 0.858 198 N CB -0.425 38.009 38.487 -0.088 0.000 0.970 198 N HN 0.138 nan 8.380 nan 0.000 0.471 199 I N 2.445 122.935 120.570 -0.134 0.000 2.577 199 I HA -0.049 4.122 4.170 0.001 0.000 0.299 199 I C -0.151 176.041 176.117 0.125 0.000 1.157 199 I CA 0.012 61.281 61.300 -0.052 0.000 1.418 199 I CB -0.280 37.629 38.000 -0.151 0.000 1.467 199 I HN -0.004 nan 8.210 nan 0.000 0.624 200 L N 7.822 129.185 121.223 0.234 0.000 2.513 200 L HA -0.006 4.335 4.340 0.001 0.000 0.272 200 L C 0.222 177.153 176.870 0.101 0.000 1.187 200 L CA -0.245 54.590 54.840 -0.007 0.000 0.895 200 L CB -0.594 41.448 42.059 -0.029 0.000 1.147 200 L HN 0.595 nan 8.230 nan 0.000 0.483 201 Y N 0.661 121.056 120.300 0.158 0.000 3.929 201 Y HA -0.330 4.221 4.550 0.001 0.000 0.225 201 Y C 1.704 177.749 175.900 0.242 0.000 1.200 201 Y CA 0.976 59.182 58.100 0.177 0.000 1.791 201 Y CB -1.956 36.606 38.460 0.170 0.000 1.561 201 Y HN 0.656 nan 8.280 nan 0.000 0.657 202 K N 0.793 121.373 120.400 0.300 0.000 2.034 202 K HA -0.299 4.022 4.320 0.001 0.000 0.214 202 K C 1.499 178.255 176.600 0.261 0.000 1.051 202 K CA 2.459 58.917 56.287 0.285 0.000 0.931 202 K CB -0.011 32.579 32.500 0.150 0.000 0.715 202 K HN 0.545 nan 8.250 nan 0.000 0.446 203 E N 0.530 120.848 120.200 0.196 0.000 2.077 203 E HA -0.158 4.192 4.350 0.001 0.000 0.193 203 E C 1.864 178.554 176.600 0.149 0.000 0.989 203 E CA 1.588 58.077 56.400 0.148 0.000 0.800 203 E CB 0.003 29.766 29.700 0.105 0.000 0.746 203 E HN 0.444 nan 8.360 nan 0.000 0.452 204 E N 0.196 120.513 120.200 0.194 0.000 2.158 204 E HA -0.055 4.296 4.350 0.001 0.000 0.191 204 E C 2.018 178.689 176.600 0.117 0.000 0.982 204 E CA 0.395 56.866 56.400 0.118 0.000 0.823 204 E CB -0.020 29.797 29.700 0.195 0.000 0.766 204 E HN 0.222 nan 8.360 nan 0.000 0.468 205 L N 0.957 122.360 121.223 0.299 0.000 2.017 205 L HA -0.189 4.152 4.340 0.001 0.000 0.208 205 L C 2.229 179.288 176.870 0.315 0.000 1.073 205 L CA 1.337 56.384 54.840 0.345 0.000 0.745 205 L CB -0.374 41.968 42.059 0.472 0.000 0.894 205 L HN 0.115 nan 8.230 nan 0.000 0.432 206 E N -0.297 120.062 120.200 0.265 0.000 2.208 206 E HA -0.229 4.122 4.350 0.001 0.000 0.193 206 E C 1.993 178.669 176.600 0.127 0.000 0.988 206 E CA 0.682 57.205 56.400 0.205 0.000 0.828 206 E CB 0.043 29.861 29.700 0.197 0.000 0.763 206 E HN 0.465 nan 8.360 nan 0.000 0.478 207 E N 1.179 121.430 120.200 0.085 0.000 2.072 207 E HA -0.180 4.171 4.350 0.001 0.000 0.191 207 E C 2.092 178.699 176.600 0.011 0.000 0.985 207 E CA 0.717 57.132 56.400 0.025 0.000 0.801 207 E CB 0.015 29.706 29.700 -0.015 0.000 0.750 207 E HN 0.215 nan 8.360 nan 0.000 0.452 208 I N 1.053 121.615 120.570 -0.012 0.000 2.208 208 I HA -0.296 3.875 4.170 0.001 0.000 0.245 208 I C 2.778 178.929 176.117 0.058 0.000 1.097 208 I CA 1.304 62.558 61.300 -0.076 0.000 1.363 208 I CB -0.309 37.489 38.000 -0.335 0.000 1.051 208 I HN 0.280 nan 8.210 nan 0.000 0.413 209 Q N 0.179 120.128 119.800 0.247 0.000 2.369 209 Q HA -0.196 4.145 4.340 0.001 0.000 0.206 209 Q C 1.914 177.972 176.000 0.096 0.000 0.963 209 Q CA 0.929 56.897 55.803 0.274 0.000 0.894 209 Q CB 0.247 29.088 28.738 0.173 0.000 0.965 209 Q HN 0.389 nan 8.270 nan 0.000 0.475 210 Q N -0.294 119.536 119.800 0.051 0.000 2.319 210 Q HA 0.089 4.429 4.340 0.001 0.000 0.209 210 Q C 0.774 176.737 176.000 -0.061 0.000 0.884 210 Q CA 0.352 56.155 55.803 -0.001 0.000 0.938 210 Q CB 0.624 29.362 28.738 0.000 0.000 1.098 210 Q HN 0.293 nan 8.270 nan 0.000 0.517 211 K N -1.077 119.266 120.400 -0.095 0.000 2.314 211 K HA 0.017 4.338 4.320 0.001 0.000 0.198 211 K C -0.183 176.107 176.600 -0.516 0.000 1.045 211 K CA 0.591 56.694 56.287 -0.306 0.000 0.988 211 K CB 0.611 32.910 32.500 -0.335 0.000 0.783 211 K HN 0.007 nan 8.250 nan 0.000 0.484 212 Y N 0.231 120.488 120.300 -0.071 0.000 2.477 212 Y HA 0.172 4.723 4.550 0.001 0.000 0.340 212 Y C -2.058 173.842 175.900 -0.000 0.000 0.987 212 Y CA -2.097 55.968 58.100 -0.059 0.000 1.127 212 Y CB 1.050 39.367 38.460 -0.237 0.000 1.139 212 Y HN -0.003 nan 8.280 nan 0.000 0.637 213 P HA -0.095 nan 4.420 nan 0.000 0.223 213 P C 0.526 177.899 177.300 0.122 0.000 1.151 213 P CA 1.410 64.557 63.100 0.077 0.000 0.787 213 P CB 0.655 32.366 31.700 0.020 0.000 0.788 214 D N -0.666 119.828 120.400 0.156 0.000 2.348 214 D HA 0.010 4.651 4.640 0.001 0.000 0.211 214 D C 1.100 177.592 176.300 0.319 0.000 0.998 214 D CA 0.628 54.730 54.000 0.169 0.000 0.873 214 D CB -0.282 40.587 40.800 0.114 0.000 0.925 214 D HN 0.272 nan 8.370 nan 0.000 0.524 215 N N -1.112 117.824 118.700 0.393 0.000 2.227 215 N HA 0.102 4.843 4.740 0.001 0.000 0.196 215 N C -0.566 175.251 175.510 0.512 0.000 1.142 215 N CA -0.158 53.203 53.050 0.518 0.000 0.887 215 N CB 1.107 39.927 38.487 0.555 0.000 1.022 215 N HN -0.064 nan 8.380 nan 0.000 0.500 216 F N 1.189 121.202 119.950 0.105 0.000 2.574 216 F HA 0.511 5.039 4.527 0.001 0.000 0.313 216 F C -1.265 174.490 175.800 -0.076 0.000 1.130 216 F CA -1.186 56.755 58.000 -0.099 0.000 0.936 216 F CB 1.402 40.223 39.000 -0.298 0.000 1.219 216 F HN -0.330 nan 8.300 nan 0.000 0.445 217 R N 5.730 125.823 120.500 -0.678 0.000 2.621 217 R HA 0.765 5.106 4.340 0.001 0.000 0.292 217 R C -2.313 173.415 176.300 -0.952 0.000 0.969 217 R CA -0.983 54.670 56.100 -0.745 0.000 0.887 217 R CB 1.898 31.772 30.300 -0.710 0.000 1.180 217 R HN 0.731 nan 8.270 nan 0.000 0.450 218 L N 3.065 123.836 121.223 -0.753 0.000 2.372 218 L HA 0.477 4.818 4.340 0.001 0.000 0.273 218 L C -1.484 175.169 176.870 -0.362 0.000 0.989 218 L CA 0.115 54.608 54.840 -0.579 0.000 0.841 218 L CB 2.190 43.879 42.059 -0.617 0.000 1.225 218 L HN 0.587 nan 8.230 nan 0.000 0.414 219 T N 4.474 118.963 114.554 -0.109 0.000 2.797 219 T HA 0.563 4.914 4.350 0.001 0.000 0.279 219 T C -0.932 173.738 174.700 -0.050 0.000 0.991 219 T CA -0.116 61.970 62.100 -0.023 0.000 0.979 219 T CB 0.643 69.682 68.868 0.285 0.000 0.943 219 T HN 0.275 nan 8.240 nan 0.000 0.444 220 Y N 1.025 121.418 120.300 0.155 0.000 2.419 220 Y HA 0.648 5.198 4.550 0.001 0.000 0.328 220 Y C 0.320 176.267 175.900 0.079 0.000 1.162 220 Y CA -1.637 56.531 58.100 0.114 0.000 1.174 220 Y CB 1.316 39.815 38.460 0.066 0.000 1.228 220 Y HN 0.735 nan 8.280 nan 0.000 0.473 221 A N 3.401 126.354 122.820 0.221 0.000 2.410 221 A HA 0.697 5.018 4.320 0.001 0.000 0.289 221 A C -1.174 176.411 177.584 0.002 0.000 1.200 221 A CA -0.471 51.624 52.037 0.097 0.000 0.751 221 A CB -0.270 18.787 19.000 0.095 0.000 1.161 221 A HN 0.715 nan 8.150 nan 0.000 0.459 222 I N 3.141 123.689 120.570 -0.038 0.000 2.405 222 I HA 0.139 4.310 4.170 0.001 0.000 0.280 222 I C 1.418 177.452 176.117 -0.139 0.000 1.027 222 I CA -0.317 60.924 61.300 -0.099 0.000 1.161 222 I CB 1.843 39.786 38.000 -0.095 0.000 1.300 222 I HN 0.728 nan 8.210 nan 0.000 0.463 223 S N 4.949 120.533 115.700 -0.194 0.000 2.453 223 S HA -0.014 4.456 4.470 0.001 0.000 0.231 223 S C 1.682 176.166 174.600 -0.193 0.000 1.005 223 S CA 0.459 58.466 58.200 -0.321 0.000 0.949 223 S CB -0.025 62.870 63.200 -0.508 0.000 0.774 223 S HN 0.559 nan 8.310 nan 0.000 0.510 224 R N 0.963 121.396 120.500 -0.113 0.000 2.300 224 R HA 0.295 4.636 4.340 0.001 0.000 0.199 224 R C 0.884 177.146 176.300 -0.063 0.000 0.920 224 R CA 0.468 56.525 56.100 -0.071 0.000 1.046 224 R CB -0.178 30.095 30.300 -0.046 0.000 0.984 224 R HN 0.635 nan 8.270 nan 0.000 0.493 225 E N -0.105 120.052 120.200 -0.071 0.000 2.514 225 E HA 0.104 4.454 4.350 0.001 0.000 0.215 225 E C -0.186 176.386 176.600 -0.046 0.000 0.946 225 E CA 0.117 56.485 56.400 -0.053 0.000 1.038 225 E CB 0.821 30.490 29.700 -0.051 0.000 1.069 225 E HN 0.160 nan 8.360 nan 0.000 0.503 226 Q N 0.528 120.290 119.800 -0.064 0.000 2.397 226 Q HA 0.391 4.732 4.340 0.001 0.000 0.275 226 Q C -0.974 174.981 176.000 -0.075 0.000 1.090 226 Q CA -0.830 54.942 55.803 -0.051 0.000 0.809 226 Q CB 2.324 31.042 28.738 -0.033 0.000 1.362 226 Q HN -0.203 nan 8.270 nan 0.000 0.431 227 K N 1.852 122.222 120.400 -0.050 0.000 2.207 227 K HA 0.346 4.667 4.320 0.001 0.000 0.255 227 K C -0.433 176.146 176.600 -0.035 0.000 0.941 227 K CA -0.750 55.508 56.287 -0.050 0.000 0.825 227 K CB 1.423 33.905 32.500 -0.030 0.000 1.119 227 K HN 0.700 nan 8.250 nan 0.000 0.430 228 N N 1.286 119.965 118.700 -0.035 0.000 2.366 228 N HA 0.200 4.941 4.740 0.001 0.000 0.277 228 N C -2.135 173.372 175.510 -0.005 0.000 1.275 228 N CA -1.262 51.780 53.050 -0.013 0.000 0.964 228 N CB -0.245 38.242 38.487 -0.000 0.000 1.167 228 N HN 0.115 nan 8.380 nan 0.000 0.568 229 P HA 0.049 nan 4.420 nan 0.000 0.233 229 P C 0.443 177.743 177.300 0.001 0.000 1.167 229 P CA 0.980 64.079 63.100 -0.002 0.000 0.770 229 P CB 0.237 31.935 31.700 -0.004 0.000 0.837 230 Q N -1.628 118.175 119.800 0.005 0.000 2.424 230 Q HA 0.280 4.621 4.340 0.001 0.000 0.204 230 Q C 1.452 177.457 176.000 0.007 0.000 0.933 230 Q CA 0.951 56.759 55.803 0.008 0.000 0.929 230 Q CB -0.317 28.430 28.738 0.015 0.000 1.037 230 Q HN 0.193 nan 8.270 nan 0.000 0.511 231 G N -1.060 107.742 108.800 0.004 0.000 2.184 231 G HA2 -0.170 3.791 3.960 0.001 0.000 0.206 231 G HA3 -0.170 3.791 3.960 0.001 0.000 0.206 231 G C 0.407 175.307 174.900 0.001 0.000 0.995 231 G CA -0.450 44.650 45.100 0.001 0.000 0.651 231 G HN 0.562 nan 8.290 nan 0.000 0.511 232 G N -0.348 108.457 108.800 0.008 0.000 2.616 232 G HA2 0.541 4.502 3.960 0.001 0.000 0.268 232 G HA3 0.541 4.502 3.960 0.001 0.000 0.268 232 G C 0.335 175.212 174.900 -0.040 0.000 1.213 232 G CA -0.622 44.487 45.100 0.015 0.000 0.926 232 G HN 0.492 nan 8.290 nan 0.000 0.523 233 R N -0.669 119.787 120.500 -0.074 0.000 2.623 233 R HA 0.083 4.423 4.340 0.001 0.000 0.271 233 R C 0.230 176.264 176.300 -0.442 0.000 1.043 233 R CA -0.280 55.668 56.100 -0.255 0.000 1.083 233 R CB 0.481 30.599 30.300 -0.303 0.000 0.974 233 R HN 0.447 nan 8.270 nan 0.000 0.436 234 M N 3.392 122.749 119.600 -0.406 0.000 2.184 234 M HA 0.133 4.613 4.480 0.001 0.000 0.351 234 M C -1.555 174.442 176.300 -0.504 0.000 1.395 234 M CA 0.487 55.603 55.300 -0.306 0.000 1.117 234 M CB 0.221 32.735 32.600 -0.143 0.000 1.708 234 M HN 0.339 nan 8.290 nan 0.000 0.468 235 Y N 4.035 124.351 120.300 0.026 0.000 2.549 235 Y HA 0.368 4.919 4.550 0.001 0.000 0.339 235 Y C 1.048 176.972 175.900 0.041 0.000 1.053 235 Y CA -1.002 57.114 58.100 0.026 0.000 1.105 235 Y CB 0.944 39.415 38.460 0.018 0.000 1.258 235 Y HN 0.647 nan 8.280 nan 0.000 0.478 236 I N 1.706 122.416 120.570 0.233 0.000 2.248 236 I HA -0.295 3.876 4.170 0.001 0.000 0.248 236 I C 2.001 178.194 176.117 0.126 0.000 1.107 236 I CA 2.009 63.403 61.300 0.156 0.000 1.373 236 I CB -0.272 37.817 38.000 0.148 0.000 1.055 236 I HN 0.847 nan 8.210 nan 0.000 0.418 237 Q N -0.115 119.764 119.800 0.132 0.000 2.224 237 Q HA -0.204 4.137 4.340 0.001 0.000 0.203 237 Q C 1.355 177.407 176.000 0.087 0.000 0.970 237 Q CA 1.362 57.221 55.803 0.093 0.000 0.865 237 Q CB -0.663 28.122 28.738 0.079 0.000 0.922 237 Q HN 0.524 nan 8.270 nan 0.000 0.445 238 D N 1.015 121.481 120.400 0.109 0.000 2.144 238 D HA -0.106 4.535 4.640 0.001 0.000 0.199 238 D C 1.976 178.318 176.300 0.070 0.000 0.984 238 D CA 0.820 54.867 54.000 0.077 0.000 0.834 238 D CB 0.071 40.913 40.800 0.069 0.000 0.955 238 D HN 0.233 nan 8.370 nan 0.000 0.465 239 R N 0.672 121.234 120.500 0.102 0.000 2.115 239 R HA -0.013 4.328 4.340 0.001 0.000 0.226 239 R C 2.431 178.846 176.300 0.191 0.000 1.100 239 R CA 0.247 56.444 56.100 0.161 0.000 0.980 239 R CB -0.777 29.638 30.300 0.191 0.000 0.875 239 R HN 0.139 nan 8.270 nan 0.000 0.445 240 V N 1.237 121.213 119.914 0.102 0.000 2.427 240 V HA -0.185 3.936 4.120 0.001 0.000 0.248 240 V C 2.466 178.588 176.094 0.047 0.000 1.051 240 V CA 1.793 64.126 62.300 0.055 0.000 1.048 240 V CB -0.640 31.194 31.823 0.019 0.000 0.666 240 V HN 0.291 nan 8.190 nan 0.000 0.456 241 A N -0.630 122.208 122.820 0.029 0.000 1.897 241 A HA -0.223 4.098 4.320 0.001 0.000 0.215 241 A C 2.246 179.817 177.584 -0.022 0.000 1.181 241 A CA 1.663 53.698 52.037 -0.002 0.000 0.620 241 A CB -0.476 18.521 19.000 -0.004 0.000 0.821 241 A HN 0.581 nan 8.150 nan 0.000 0.443 242 E N -0.650 119.524 120.200 -0.045 0.000 2.097 242 E HA -0.259 4.092 4.350 0.001 0.000 0.196 242 E C 0.657 177.071 176.600 -0.310 0.000 1.000 242 E CA 1.621 57.907 56.400 -0.190 0.000 0.804 242 E CB -0.121 29.427 29.700 -0.253 0.000 0.740 242 E HN 0.848 nan 8.360 nan 0.000 0.454 243 H N -1.687 117.445 119.070 0.103 0.000 2.488 243 H HA 0.358 4.915 4.556 0.001 0.000 0.294 243 H C 0.877 176.269 175.328 0.106 0.000 1.088 243 H CA 0.274 56.417 56.048 0.158 0.000 1.086 243 H CB 0.962 30.899 29.762 0.293 0.000 1.569 243 H HN 0.187 nan 8.280 nan 0.000 0.548 244 A N 0.238 123.125 122.820 0.112 0.000 2.067 244 A HA -0.156 4.165 4.320 0.001 0.000 0.219 244 A C 1.638 179.292 177.584 0.116 0.000 1.158 244 A CA 1.550 53.623 52.037 0.061 0.000 0.661 244 A CB 0.027 19.010 19.000 -0.028 0.000 0.801 244 A HN 0.312 nan 8.150 nan 0.000 0.452 245 D N -0.292 120.192 120.400 0.140 0.000 2.137 245 D HA -0.104 4.537 4.640 0.001 0.000 0.202 245 D C 2.229 178.663 176.300 0.223 0.000 0.970 245 D CA 1.339 55.447 54.000 0.179 0.000 0.837 245 D CB -0.338 40.540 40.800 0.130 0.000 0.981 245 D HN 0.627 nan 8.370 nan 0.000 0.475 246 Q N 0.244 120.191 119.800 0.244 0.000 2.084 246 Q HA -0.053 4.288 4.340 0.001 0.000 0.202 246 Q C 2.486 178.658 176.000 0.286 0.000 0.978 246 Q CA 0.781 56.751 55.803 0.278 0.000 0.844 246 Q CB -0.099 28.883 28.738 0.407 0.000 0.898 246 Q HN 0.269 nan 8.270 nan 0.000 0.426 247 L N -0.176 121.205 121.223 0.265 0.000 2.141 247 L HA -0.136 4.205 4.340 0.001 0.000 0.209 247 L C 2.263 179.263 176.870 0.217 0.000 1.094 247 L CA 0.870 55.822 54.840 0.188 0.000 0.763 247 L CB -0.485 41.599 42.059 0.043 0.000 0.908 247 L HN 0.503 nan 8.230 nan 0.000 0.437 248 W N 1.066 122.372 121.300 0.010 0.000 2.436 248 W HA -0.164 4.497 4.660 0.002 0.000 0.284 248 W C 2.024 178.557 176.519 0.025 0.000 1.225 248 W CA 0.875 58.197 57.345 -0.038 0.000 1.271 248 W CB 0.044 29.436 29.460 -0.114 0.000 1.114 248 W HN 0.248 nan 8.180 nan 0.000 0.559 249 Q N 0.688 120.388 119.800 -0.167 0.000 2.172 249 Q HA -0.146 4.195 4.340 0.001 0.000 0.200 249 Q C 2.398 178.305 176.000 -0.154 0.000 0.964 249 Q CA 1.388 57.033 55.803 -0.263 0.000 0.855 249 Q CB -0.279 28.424 28.738 -0.059 0.000 0.918 249 Q HN 0.371 nan 8.270 nan 0.000 0.444 250 L N 0.028 121.256 121.223 0.009 0.000 2.109 250 L HA -0.118 4.223 4.340 0.001 0.000 0.207 250 L C 2.170 179.087 176.870 0.077 0.000 1.086 250 L CA 0.780 55.681 54.840 0.102 0.000 0.760 250 L CB -0.224 41.989 42.059 0.256 0.000 0.910 250 L HN 0.236 nan 8.230 nan 0.000 0.437 251 I N -0.167 120.437 120.570 0.057 0.000 2.493 251 I HA -0.261 3.910 4.170 0.001 0.000 0.254 251 I C 2.375 178.511 176.117 0.032 0.000 1.160 251 I CA 1.155 62.539 61.300 0.140 0.000 1.445 251 I CB -0.170 38.029 38.000 0.332 0.000 1.086 251 I HN 0.181 nan 8.210 nan 0.000 0.433 252 K N 0.395 120.632 120.400 -0.272 0.000 2.280 252 K HA -0.138 4.183 4.320 0.001 0.000 0.202 252 K C 0.938 177.508 176.600 -0.049 0.000 1.047 252 K CA 0.345 56.479 56.287 -0.255 0.000 0.942 252 K CB -0.294 31.901 32.500 -0.508 0.000 0.739 252 K HN 0.246 nan 8.250 nan 0.000 0.457 253 N N 2.047 120.739 118.700 -0.013 0.000 2.475 253 N HA -0.070 4.671 4.740 0.001 0.000 0.267 253 N C 0.729 176.279 175.510 0.067 0.000 1.169 253 N CA 0.230 53.301 53.050 0.035 0.000 0.947 253 N CB 1.134 39.658 38.487 0.060 0.000 1.061 253 N HN 0.186 nan 8.380 nan 0.000 0.466 254 Q N 2.644 122.479 119.800 0.058 0.000 2.439 254 Q HA -0.066 4.274 4.340 0.001 0.000 0.211 254 Q C 0.357 176.407 176.000 0.082 0.000 0.978 254 Q CA 1.023 56.859 55.803 0.056 0.000 0.897 254 Q CB 0.159 28.924 28.738 0.045 0.000 0.956 254 Q HN 0.397 nan 8.270 nan 0.000 0.483 255 K N 0.559 121.029 120.400 0.118 0.000 2.361 255 K HA 0.133 4.453 4.320 0.001 0.000 0.194 255 K C 0.073 176.837 176.600 0.274 0.000 1.032 255 K CA 0.255 56.652 56.287 0.184 0.000 1.048 255 K CB 0.731 33.325 32.500 0.157 0.000 0.842 255 K HN 0.095 nan 8.250 nan 0.000 0.526 256 T N 2.188 116.868 114.554 0.209 0.000 2.779 256 T HA 0.129 4.480 4.350 0.001 0.000 0.296 256 T C -0.439 174.376 174.700 0.192 0.000 0.938 256 T CA 0.061 62.312 62.100 0.251 0.000 1.119 256 T CB 0.226 69.223 68.868 0.215 0.000 0.891 256 T HN 0.074 nan 8.240 nan 0.000 0.526 257 H N 1.262 120.442 119.070 0.183 0.000 2.472 257 H HA 0.521 5.078 4.556 0.001 0.000 0.338 257 H C 0.168 175.528 175.328 0.052 0.000 1.133 257 H CA -0.316 55.800 56.048 0.114 0.000 1.216 257 H CB 1.247 31.080 29.762 0.119 0.000 1.497 257 H HN 0.446 nan 8.280 nan 0.000 0.500 258 T N 3.273 117.810 114.554 -0.029 0.000 2.812 258 T HA 0.364 4.715 4.350 0.001 0.000 0.282 258 T C -1.007 173.420 174.700 -0.455 0.000 0.990 258 T CA -0.666 61.330 62.100 -0.172 0.000 0.960 258 T CB 0.277 69.002 68.868 -0.238 0.000 0.948 258 T HN 0.329 nan 8.240 nan 0.000 0.438 259 Y N 2.167 122.412 120.300 -0.091 0.000 2.377 259 Y HA 0.668 5.219 4.550 0.001 0.000 0.339 259 Y C 0.166 176.001 175.900 -0.110 0.000 1.011 259 Y CA -1.294 56.770 58.100 -0.060 0.000 1.093 259 Y CB 1.273 39.760 38.460 0.046 0.000 1.201 259 Y HN 0.457 nan 8.280 nan 0.000 0.455 260 I N 3.466 124.036 120.570 0.000 0.000 2.478 260 I HA 0.439 4.609 4.170 0.001 0.000 0.287 260 I C -1.162 174.979 176.117 0.040 0.000 1.042 260 I CA -0.540 60.749 61.300 -0.019 0.000 1.067 260 I CB 1.625 39.562 38.000 -0.105 0.000 1.233 260 I HN 0.596 nan 8.210 nan 0.000 0.431 261 C N 4.817 124.144 119.300 0.046 0.000 2.880 261 C HA 0.978 5.439 4.460 0.001 0.000 0.320 261 C C 0.139 175.112 174.990 -0.028 0.000 1.176 261 C CA 0.417 59.455 59.018 0.035 0.000 1.390 261 C CB 0.894 28.689 27.740 0.092 0.000 1.846 261 C HN 1.111 nan 8.230 nan 0.000 0.478 262 G N 3.511 112.182 108.800 -0.214 0.000 2.339 262 G HA2 0.228 4.189 3.960 0.001 0.000 0.275 262 G HA3 0.228 4.189 3.960 0.001 0.000 0.275 262 G C -1.725 172.802 174.900 -0.621 0.000 1.323 262 G CA -0.750 44.161 45.100 -0.315 0.000 0.927 262 G HN 0.871 nan 8.290 nan 0.000 0.486 263 L N 0.564 121.558 121.223 -0.381 0.000 2.453 263 L HA 0.451 4.792 4.340 0.001 0.000 0.261 263 L C 1.595 178.344 176.870 -0.200 0.000 1.179 263 L CA -0.657 53.985 54.840 -0.330 0.000 0.813 263 L CB 0.597 42.568 42.059 -0.147 0.000 1.110 263 L HN 0.547 nan 8.230 nan 0.000 0.466 264 R N 0.371 120.790 120.500 -0.136 0.000 2.758 264 R HA 0.086 4.427 4.340 0.001 0.000 0.263 264 R C 1.014 177.283 176.300 -0.052 0.000 1.010 264 R CA 1.200 57.260 56.100 -0.067 0.000 1.114 264 R CB 0.127 30.410 30.300 -0.029 0.000 0.985 264 R HN 0.943 nan 8.270 nan 0.000 0.439 265 G N 2.067 110.851 108.800 -0.027 0.000 2.176 265 G HA2 -0.332 3.628 3.960 0.001 0.000 0.253 265 G HA3 -0.332 3.628 3.960 0.001 0.000 0.253 265 G C 0.667 175.556 174.900 -0.019 0.000 0.979 265 G CA 0.629 45.716 45.100 -0.022 0.000 0.641 265 G HN 0.690 nan 8.290 nan 0.000 0.530 266 M N -0.586 119.003 119.600 -0.018 0.000 2.558 266 M HA 0.434 4.915 4.480 0.001 0.000 0.255 266 M C 1.699 178.024 176.300 0.042 0.000 1.113 266 M CA 1.940 57.240 55.300 -0.000 0.000 1.097 266 M CB -0.195 32.399 32.600 -0.010 0.000 1.426 266 M HN 0.151 nan 8.290 nan 0.000 0.488 267 E N 2.188 122.425 120.200 0.062 0.000 2.107 267 E HA -0.182 4.169 4.350 0.001 0.000 0.191 267 E C 1.808 178.488 176.600 0.133 0.000 0.982 267 E CA 1.875 58.349 56.400 0.123 0.000 0.809 267 E CB -0.263 29.522 29.700 0.141 0.000 0.756 267 E HN 0.818 nan 8.360 nan 0.000 0.459 268 E N 0.281 120.534 120.200 0.088 0.000 2.204 268 E HA -0.090 4.261 4.350 0.001 0.000 0.194 268 E C 2.038 178.679 176.600 0.067 0.000 0.989 268 E CA 1.122 57.569 56.400 0.079 0.000 0.824 268 E CB -0.280 29.449 29.700 0.047 0.000 0.756 268 E HN 0.261 nan 8.360 nan 0.000 0.477 269 G N 0.889 109.722 108.800 0.054 0.000 2.623 269 G HA2 -0.028 3.933 3.960 0.001 0.000 0.214 269 G HA3 -0.028 3.933 3.960 0.001 0.000 0.214 269 G C 1.510 176.439 174.900 0.049 0.000 1.138 269 G CA 0.093 45.218 45.100 0.043 0.000 0.794 269 G HN 0.159 nan 8.290 nan 0.000 0.535 270 I N 0.614 121.233 120.570 0.082 0.000 2.406 270 I HA -0.035 4.136 4.170 0.001 0.000 0.249 270 I C 1.945 178.109 176.117 0.078 0.000 1.122 270 I CA 0.725 62.082 61.300 0.095 0.000 1.431 270 I CB 0.070 38.167 38.000 0.162 0.000 1.087 270 I HN -0.010 nan 8.210 nan 0.000 0.424 271 D N 1.127 121.618 120.400 0.152 0.000 2.149 271 D HA -0.075 4.566 4.640 0.001 0.000 0.201 271 D C 2.273 178.574 176.300 0.002 0.000 0.972 271 D CA 1.311 55.413 54.000 0.169 0.000 0.835 271 D CB -0.109 40.890 40.800 0.332 0.000 0.966 271 D HN 0.268 nan 8.370 nan 0.000 0.476 272 A N 1.186 124.016 122.820 0.016 0.000 1.908 272 A HA -0.113 4.208 4.320 0.001 0.000 0.218 272 A C 2.306 179.838 177.584 -0.086 0.000 1.181 272 A CA 2.323 54.348 52.037 -0.020 0.000 0.627 272 A CB -0.687 18.313 19.000 -0.001 0.000 0.818 272 A HN 0.242 nan 8.150 nan 0.000 0.445 273 A N -0.687 122.074 122.820 -0.098 0.000 1.930 273 A HA 0.067 4.388 4.320 0.001 0.000 0.217 273 A C 2.089 179.525 177.584 -0.247 0.000 1.175 273 A CA 1.396 53.357 52.037 -0.127 0.000 0.627 273 A CB -0.446 18.508 19.000 -0.077 0.000 0.815 273 A HN 0.461 nan 8.150 nan 0.000 0.443 274 L N -1.199 119.771 121.223 -0.422 0.000 2.418 274 L HA -0.001 4.340 4.340 0.001 0.000 0.218 274 L C 2.661 179.013 176.870 -0.863 0.000 1.125 274 L CA 0.698 55.076 54.840 -0.770 0.000 0.835 274 L CB -0.136 41.127 42.059 -1.327 0.000 0.953 274 L HN 0.354 nan 8.230 nan 0.000 0.454 275 S N -0.002 115.370 115.700 -0.547 0.000 2.368 275 S HA -0.106 4.365 4.470 0.001 0.000 0.224 275 S C 2.158 176.602 174.600 -0.260 0.000 1.029 275 S CA 1.251 59.294 58.200 -0.263 0.000 0.988 275 S CB -0.000 63.169 63.200 -0.052 0.000 0.838 275 S HN 0.472 nan 8.310 nan 0.000 0.462 276 A N 0.850 123.536 122.820 -0.224 0.000 2.019 276 A HA 0.185 4.506 4.320 0.001 0.000 0.219 276 A C 2.204 179.653 177.584 -0.226 0.000 1.164 276 A CA 1.667 53.596 52.037 -0.179 0.000 0.644 276 A CB -0.773 18.154 19.000 -0.122 0.000 0.805 276 A HN 0.557 nan 8.150 nan 0.000 0.449 277 A N -0.240 122.383 122.820 -0.328 0.000 1.874 277 A HA 0.322 4.643 4.320 0.001 0.000 0.214 277 A C 2.484 179.668 177.584 -0.666 0.000 1.189 277 A CA 1.567 53.387 52.037 -0.362 0.000 0.615 277 A CB -0.981 17.842 19.000 -0.296 0.000 0.830 277 A HN 0.956 nan 8.150 nan 0.000 0.443 278 A N 0.082 122.268 122.820 -1.056 0.000 1.933 278 A HA 0.147 4.468 4.320 0.001 0.000 0.218 278 A C 2.453 179.730 177.584 -0.512 0.000 1.175 278 A CA 2.045 53.313 52.037 -1.282 0.000 0.628 278 A CB -0.971 17.314 19.000 -1.193 0.000 0.814 278 A HN 1.057 nan 8.150 nan 0.000 0.444 279 A N -0.110 122.513 122.820 -0.328 0.000 1.972 279 A HA -0.159 4.162 4.320 0.001 0.000 0.219 279 A C 2.001 179.520 177.584 -0.107 0.000 1.169 279 A CA 1.684 53.622 52.037 -0.164 0.000 0.635 279 A CB -0.453 18.474 19.000 -0.123 0.000 0.810 279 A HN 0.559 nan 8.150 nan 0.000 0.446 280 K N -0.155 120.178 120.400 -0.113 0.000 2.286 280 K HA -0.156 4.165 4.320 0.001 0.000 0.203 280 K C 0.588 177.185 176.600 -0.005 0.000 1.045 280 K CA 1.468 57.728 56.287 -0.045 0.000 0.935 280 K CB -0.088 32.395 32.500 -0.027 0.000 0.737 280 K HN 0.644 nan 8.250 nan 0.000 0.460 281 E N -0.437 119.763 120.200 0.001 0.000 2.651 281 E HA 0.105 4.456 4.350 0.001 0.000 0.208 281 E C 0.201 176.828 176.600 0.045 0.000 0.997 281 E CA -0.045 56.392 56.400 0.061 0.000 1.020 281 E CB 1.006 30.806 29.700 0.167 0.000 1.052 281 E HN 0.346 nan 8.360 nan 0.000 0.465 282 G N 1.568 110.373 108.800 0.007 0.000 2.305 282 G HA2 -0.283 3.678 3.960 0.001 0.000 0.287 282 G HA3 -0.283 3.678 3.960 0.001 0.000 0.287 282 G C 0.178 175.090 174.900 0.021 0.000 1.036 282 G CA 0.345 45.451 45.100 0.010 0.000 0.887 282 G HN 0.206 nan 8.290 nan 0.000 0.505 283 V N 0.296 120.206 119.914 -0.007 0.000 2.483 283 V HA 0.598 4.719 4.120 0.001 0.000 0.295 283 V C 0.637 176.712 176.094 -0.031 0.000 1.035 283 V CA -0.248 62.059 62.300 0.011 0.000 0.896 283 V CB 2.020 33.849 31.823 0.009 0.000 0.986 283 V HN 0.310 nan 8.190 nan 0.000 0.447 284 T N 4.936 119.502 114.554 0.020 0.000 2.738 284 T HA 0.077 4.428 4.350 0.001 0.000 0.298 284 T C 0.750 175.476 174.700 0.043 0.000 0.962 284 T CA -0.182 61.926 62.100 0.012 0.000 0.972 284 T CB 0.453 69.322 68.868 0.001 0.000 0.928 284 T HN 0.893 nan 8.240 nan 0.000 0.474 285 W N 3.761 124.959 121.300 -0.170 0.000 2.318 285 W HA -0.267 4.394 4.660 0.001 0.000 0.313 285 W C 1.863 178.327 176.519 -0.093 0.000 1.221 285 W CA 1.784 59.021 57.345 -0.180 0.000 1.266 285 W CB -0.252 29.062 29.460 -0.243 0.000 1.150 285 W HN 0.743 nan 8.180 nan 0.000 0.496 286 S N -0.192 115.329 115.700 -0.297 0.000 2.481 286 S HA -0.162 4.309 4.470 0.001 0.000 0.231 286 S C 1.190 175.586 174.600 -0.340 0.000 0.996 286 S CA 1.432 59.385 58.200 -0.411 0.000 0.942 286 S CB -0.499 62.592 63.200 -0.181 0.000 0.768 286 S HN 0.222 nan 8.310 nan 0.000 0.520 287 D N 0.310 120.581 120.400 -0.214 0.000 2.162 287 D HA 0.017 4.658 4.640 0.001 0.000 0.205 287 D C 1.551 177.728 176.300 -0.204 0.000 0.964 287 D CA 0.815 54.716 54.000 -0.165 0.000 0.847 287 D CB -0.451 40.307 40.800 -0.070 0.000 0.988 287 D HN 0.475 nan 8.370 nan 0.000 0.480 288 Y N 1.830 121.942 120.300 -0.314 0.000 2.181 288 Y HA -0.214 4.337 4.550 0.001 0.000 0.288 288 Y C 2.495 178.078 175.900 -0.528 0.000 1.146 288 Y CA 1.800 59.728 58.100 -0.286 0.000 1.164 288 Y CB 0.005 38.420 38.460 -0.075 0.000 0.982 288 Y HN -0.068 nan 8.280 nan 0.000 0.515 289 Q N 0.087 119.370 119.800 -0.862 0.000 2.230 289 Q HA -0.183 4.158 4.340 0.001 0.000 0.202 289 Q C 2.218 177.780 176.000 -0.729 0.000 0.963 289 Q CA 1.151 56.269 55.803 -1.141 0.000 0.866 289 Q CB -0.089 27.640 28.738 -1.681 0.000 0.931 289 Q HN 0.343 nan 8.270 nan 0.000 0.452 290 K N 0.386 120.473 120.400 -0.522 0.000 2.026 290 K HA -0.153 4.167 4.320 0.001 0.000 0.208 290 K C 1.536 177.958 176.600 -0.298 0.000 1.048 290 K CA 1.600 57.683 56.287 -0.340 0.000 0.929 290 K CB 0.014 32.362 32.500 -0.254 0.000 0.713 290 K HN 0.316 nan 8.250 nan 0.000 0.439 291 D N 0.935 121.134 120.400 -0.334 0.000 2.178 291 D HA -0.135 4.506 4.640 0.001 0.000 0.201 291 D C 1.975 178.085 176.300 -0.317 0.000 0.980 291 D CA 0.761 54.575 54.000 -0.309 0.000 0.842 291 D CB -0.020 40.564 40.800 -0.360 0.000 0.948 291 D HN 0.203 nan 8.370 nan 0.000 0.472 292 L N 0.502 121.492 121.223 -0.387 0.000 2.109 292 L HA -0.117 4.223 4.340 0.001 0.000 0.207 292 L C 2.489 179.259 176.870 -0.167 0.000 1.086 292 L CA 0.828 55.506 54.840 -0.269 0.000 0.760 292 L CB -0.195 41.725 42.059 -0.233 0.000 0.910 292 L HN -0.098 nan 8.230 nan 0.000 0.437 293 K N 0.609 120.901 120.400 -0.180 0.000 2.002 293 K HA -0.218 4.103 4.320 0.001 0.000 0.209 293 K C 2.107 178.649 176.600 -0.097 0.000 1.048 293 K CA 1.403 57.635 56.287 -0.092 0.000 0.930 293 K CB -0.219 32.225 32.500 -0.094 0.000 0.714 293 K HN 0.168 nan 8.250 nan 0.000 0.438 294 K N 0.283 120.612 120.400 -0.118 0.000 2.113 294 K HA -0.134 4.187 4.320 0.001 0.000 0.208 294 K C 1.695 178.246 176.600 -0.082 0.000 1.047 294 K CA 1.522 57.753 56.287 -0.093 0.000 0.928 294 K CB -0.067 32.369 32.500 -0.107 0.000 0.716 294 K HN 0.157 nan 8.250 nan 0.000 0.446 295 A N -0.596 122.160 122.820 -0.107 0.000 2.251 295 A HA 0.231 4.552 4.320 0.001 0.000 0.209 295 A C 1.183 178.725 177.584 -0.070 0.000 1.187 295 A CA 0.714 52.699 52.037 -0.087 0.000 0.823 295 A CB -0.119 18.814 19.000 -0.113 0.000 0.846 295 A HN 0.455 nan 8.150 nan 0.000 0.486 296 G N -0.506 108.241 108.800 -0.088 0.000 2.148 296 G HA2 -0.267 3.694 3.960 0.001 0.000 0.254 296 G HA3 -0.267 3.694 3.960 0.001 0.000 0.254 296 G C 0.831 175.600 174.900 -0.219 0.000 0.981 296 G CA 0.486 45.540 45.100 -0.077 0.000 0.670 296 G HN 0.514 nan 8.290 nan 0.000 0.528 297 R N -1.223 119.081 120.500 -0.326 0.000 2.362 297 R HA 0.175 4.515 4.340 0.001 0.000 0.227 297 R C 0.112 176.206 176.300 -0.343 0.000 0.905 297 R CA -0.099 55.698 56.100 -0.505 0.000 1.067 297 R CB 0.529 30.595 30.300 -0.389 0.000 1.078 297 R HN 0.477 nan 8.270 nan 0.000 0.516 298 W N 1.154 122.057 121.300 -0.661 0.000 2.715 298 W HA 0.295 4.955 4.660 0.001 0.000 0.331 298 W C -1.584 174.630 176.519 -0.509 0.000 1.031 298 W CA -0.518 56.568 57.345 -0.433 0.000 1.237 298 W CB 1.135 30.464 29.460 -0.219 0.000 1.378 298 W HN 0.074 nan 8.180 nan 0.000 0.454 299 H N 3.251 122.037 119.070 -0.474 0.000 2.727 299 H HA 0.502 5.059 4.556 0.001 0.000 0.330 299 H C -0.682 174.493 175.328 -0.254 0.000 0.986 299 H CA -0.579 55.301 56.048 -0.280 0.000 1.251 299 H CB 2.185 31.724 29.762 -0.370 0.000 1.493 299 H HN 0.001 nan 8.280 nan 0.000 0.515 300 V N 2.751 122.682 119.914 0.029 0.000 2.638 300 V HA 0.343 4.463 4.120 0.001 0.000 0.306 300 V C -0.433 175.720 176.094 0.099 0.000 1.052 300 V CA -0.746 61.575 62.300 0.035 0.000 0.885 300 V CB 2.070 33.933 31.823 0.066 0.000 0.999 300 V HN 0.852 nan 8.190 nan 0.000 0.424 301 E N 3.171 123.432 120.200 0.102 0.000 2.528 301 E HA 0.509 4.860 4.350 0.001 0.000 0.277 301 E C -0.848 175.819 176.600 0.113 0.000 0.980 301 E CA -0.330 56.151 56.400 0.137 0.000 0.796 301 E CB 1.535 31.338 29.700 0.171 0.000 1.427 301 E HN 0.863 nan 8.360 nan 0.000 0.394 302 T N 0.585 115.180 114.554 0.067 0.000 2.924 302 T HA 0.769 5.120 4.350 0.001 0.000 0.291 302 T C -0.543 174.177 174.700 0.033 0.000 1.045 302 T CA -0.562 61.474 62.100 -0.106 0.000 1.015 302 T CB 1.208 70.023 68.868 -0.088 0.000 1.103 302 T HN 0.421 nan 8.240 nan 0.000 0.496 303 Y N 0.000 120.307 120.300 0.012 0.000 2.660 303 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 303 Y CA 0.000 58.096 58.100 -0.006 0.000 1.940 303 Y CB 0.000 38.446 38.460 -0.024 0.000 1.050 303 Y HN 0.000 nan 8.280 nan 0.000 0.758