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 1sch_1_B DATA FIRST_RESID 2 DATA SEQUENCE LSSNFYATKc PNALSTIKSA VNSAVAKEAR MGASLLRLHF HDcFVQGcDA DATA SEQUENCE SVLLDDTSNF TGEKTAGPNA NSIRGFEVID TIKSQVESLc PGVVScADIL DATA SEQUENCE AVAARDSVVA LGGASWNVLL GRRDSTTASL SSANSDLPAP FFNLSGLISA DATA SEQUENCE FSNKGFTTKE LVTLSGAHTI GQAQcTAFRT RIYNESNIDP TYAKSLQANc DATA SEQUENCE PSVGGDTNLS PFDVTTPNKF DNAYYINLRN KKGLLHSDQQ LFNGVSTDSQ DATA SEQUENCE VTAYSNNAAT FNTDFGNAMI KMGNLSPLTG TSGQIRTNcR KTN 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.874 176.870 0.006 0.000 1.165 2 L CA 0.000 54.810 54.840 -0.050 0.000 0.813 2 L CB 0.000 42.027 42.059 -0.054 0.000 0.961 3 S N -1.307 114.411 115.700 0.031 0.000 2.549 3 S HA 0.478 4.949 4.470 0.002 0.000 0.280 3 S C 0.494 175.139 174.600 0.074 0.000 1.109 3 S CA -0.073 58.167 58.200 0.068 0.000 0.905 3 S CB 1.905 65.165 63.200 0.099 0.000 1.081 3 S HN 0.709 nan 8.310 nan 0.000 0.477 4 S N 0.990 116.730 115.700 0.066 0.000 2.447 4 S HA -0.134 4.337 4.470 0.002 0.000 0.233 4 S C 1.098 175.747 174.600 0.082 0.000 1.006 4 S CA 0.807 59.049 58.200 0.070 0.000 0.957 4 S CB -0.817 62.417 63.200 0.058 0.000 0.773 4 S HN 0.897 nan 8.310 nan 0.000 0.507 5 N N 0.093 118.835 118.700 0.071 0.000 2.279 5 N HA 0.083 4.824 4.740 0.002 0.000 0.226 5 N C 0.854 176.384 175.510 0.034 0.000 1.126 5 N CA -0.377 52.706 53.050 0.053 0.000 0.846 5 N CB -0.395 38.106 38.487 0.023 0.000 1.050 5 N HN 0.387 nan 8.380 nan 0.000 0.502 6 F N 1.567 121.440 119.950 -0.128 0.000 2.126 6 F HA -0.150 4.378 4.527 0.002 0.000 0.299 6 F C 0.848 176.456 175.800 -0.319 0.000 1.096 6 F CA 1.378 59.212 58.000 -0.276 0.000 1.255 6 F CB -0.004 38.724 39.000 -0.454 0.000 0.997 6 F HN -0.047 nan 8.300 nan 0.000 0.479 7 Y N -0.130 120.269 120.300 0.166 0.000 2.470 7 Y HA 0.367 4.918 4.550 0.002 0.000 0.284 7 Y C 1.977 177.874 175.900 -0.006 0.000 1.188 7 Y CA -0.065 58.077 58.100 0.069 0.000 1.269 7 Y CB -1.140 37.401 38.460 0.134 0.000 1.094 7 Y HN 0.144 nan 8.280 nan 0.000 0.518 8 A N -0.245 122.615 122.820 0.067 0.000 1.892 8 A HA -0.214 4.107 4.320 0.002 0.000 0.218 8 A C 2.205 179.796 177.584 0.012 0.000 1.188 8 A CA 2.712 54.768 52.037 0.033 0.000 0.631 8 A CB -0.811 18.189 19.000 0.000 0.000 0.822 8 A HN 0.376 nan 8.150 nan 0.000 0.447 9 T N -1.078 113.461 114.554 -0.025 0.000 3.033 9 T HA 0.044 4.395 4.350 0.002 0.000 0.248 9 T C 1.878 176.574 174.700 -0.007 0.000 1.040 9 T CA 1.072 63.156 62.100 -0.027 0.000 1.133 9 T CB -0.017 68.816 68.868 -0.057 0.000 0.895 9 T HN 0.502 nan 8.240 nan 0.000 0.465 10 K N 0.273 120.673 120.400 -0.000 0.000 2.057 10 K HA 0.044 4.365 4.320 0.002 0.000 0.207 10 K C 0.846 177.495 176.600 0.081 0.000 1.049 10 K CA 0.771 57.088 56.287 0.050 0.000 0.931 10 K CB 0.025 32.588 32.500 0.104 0.000 0.714 10 K HN 0.224 nan 8.250 nan 0.000 0.440 11 c N 0.640 119.307 118.600 0.112 0.000 3.354 11 c HA 0.288 4.859 4.570 0.002 0.000 0.314 11 c C -2.185 171.937 174.090 0.054 0.000 1.019 11 c CA -1.690 54.671 56.329 0.053 0.000 1.293 11 c CB 0.425 42.930 42.510 -0.009 0.000 1.747 11 c HN 0.194 nan 8.230 nan 0.000 0.580 12 P HA -0.117 nan 4.420 nan 0.000 0.216 12 P C 1.117 178.428 177.300 0.018 0.000 1.154 12 P CA 1.657 64.776 63.100 0.032 0.000 0.865 12 P CB 0.157 31.866 31.700 0.015 0.000 0.789 13 N N -1.529 117.171 118.700 0.000 0.000 2.398 13 N HA 0.098 4.839 4.740 0.002 0.000 0.188 13 N C 1.444 176.937 175.510 -0.028 0.000 1.122 13 N CA 0.538 53.581 53.050 -0.012 0.000 0.866 13 N CB -0.325 38.153 38.487 -0.015 0.000 0.970 13 N HN 0.040 nan 8.380 nan 0.000 0.462 14 A N 1.506 124.300 122.820 -0.042 0.000 1.873 14 A HA -0.153 4.168 4.320 0.002 0.000 0.218 14 A C 2.215 179.758 177.584 -0.068 0.000 1.193 14 A CA 1.114 53.097 52.037 -0.090 0.000 0.629 14 A CB -0.745 18.141 19.000 -0.189 0.000 0.826 14 A HN 0.245 nan 8.150 nan 0.000 0.447 15 L N -0.325 120.879 121.223 -0.032 0.000 2.046 15 L HA -0.192 4.149 4.340 0.002 0.000 0.208 15 L C 2.882 179.730 176.870 -0.038 0.000 1.077 15 L CA 1.674 56.498 54.840 -0.026 0.000 0.747 15 L CB -0.782 41.277 42.059 0.001 0.000 0.896 15 L HN 0.388 nan 8.230 nan 0.000 0.432 16 S N -0.643 115.039 115.700 -0.030 0.000 2.368 16 S HA -0.176 4.295 4.470 0.002 0.000 0.225 16 S C 2.010 176.589 174.600 -0.036 0.000 1.030 16 S CA 1.876 60.057 58.200 -0.031 0.000 0.999 16 S CB -0.498 62.688 63.200 -0.023 0.000 0.844 16 S HN 0.435 nan 8.310 nan 0.000 0.459 17 T N 2.854 117.386 114.554 -0.038 0.000 2.708 17 T HA 0.008 4.359 4.350 0.002 0.000 0.266 17 T C 1.774 176.448 174.700 -0.044 0.000 1.037 17 T CA 1.246 63.322 62.100 -0.039 0.000 1.146 17 T CB -0.480 68.361 68.868 -0.044 0.000 0.865 17 T HN 0.320 nan 8.240 nan 0.000 0.435 18 I N 0.796 121.334 120.570 -0.053 0.000 2.179 18 I HA -0.174 3.997 4.170 0.002 0.000 0.242 18 I C 2.661 178.746 176.117 -0.055 0.000 1.088 18 I CA 1.299 62.566 61.300 -0.056 0.000 1.357 18 I CB -0.374 37.587 38.000 -0.065 0.000 1.051 18 I HN 0.189 nan 8.210 nan 0.000 0.409 19 K N 0.986 121.351 120.400 -0.058 0.000 2.063 19 K HA -0.186 4.135 4.320 0.002 0.000 0.208 19 K C 2.263 178.834 176.600 -0.048 0.000 1.048 19 K CA 1.961 58.212 56.287 -0.061 0.000 0.928 19 K CB 0.004 32.466 32.500 -0.063 0.000 0.713 19 K HN 0.189 nan 8.250 nan 0.000 0.442 20 S N 0.506 116.182 115.700 -0.040 0.000 2.368 20 S HA -0.133 4.338 4.470 0.002 0.000 0.225 20 S C 2.025 176.608 174.600 -0.028 0.000 1.030 20 S CA 1.167 59.349 58.200 -0.031 0.000 0.999 20 S CB -0.236 62.948 63.200 -0.027 0.000 0.844 20 S HN 0.525 nan 8.310 nan 0.000 0.459 21 A N 1.170 123.972 122.820 -0.029 0.000 1.898 21 A HA -0.017 4.305 4.320 0.002 0.000 0.216 21 A C 2.350 179.919 177.584 -0.025 0.000 1.181 21 A CA 1.405 53.427 52.037 -0.025 0.000 0.620 21 A CB -0.869 18.116 19.000 -0.025 0.000 0.819 21 A HN 0.333 nan 8.150 nan 0.000 0.442 22 V N 0.847 120.741 119.914 -0.033 0.000 2.261 22 V HA -0.275 3.847 4.120 0.002 0.000 0.246 22 V C 2.314 178.390 176.094 -0.030 0.000 1.047 22 V CA 2.271 64.551 62.300 -0.035 0.000 1.015 22 V CB -1.180 30.614 31.823 -0.049 0.000 0.642 22 V HN 0.549 nan 8.190 nan 0.000 0.446 23 N N 1.026 119.706 118.700 -0.034 0.000 2.060 23 N HA -0.185 4.556 4.740 0.002 0.000 0.195 23 N C 2.052 177.551 175.510 -0.018 0.000 1.028 23 N CA 2.090 55.123 53.050 -0.028 0.000 0.861 23 N CB -0.524 37.945 38.487 -0.030 0.000 1.029 23 N HN 0.667 nan 8.380 nan 0.000 0.428 24 S N -0.426 115.264 115.700 -0.017 0.000 2.395 24 S HA 0.140 4.611 4.470 0.002 0.000 0.225 24 S C 2.072 176.667 174.600 -0.008 0.000 1.027 24 S CA 0.741 58.935 58.200 -0.011 0.000 0.965 24 S CB -0.457 62.737 63.200 -0.010 0.000 0.812 24 S HN 0.372 nan 8.310 nan 0.000 0.482 25 A N 1.281 124.095 122.820 -0.010 0.000 1.930 25 A HA 0.083 4.404 4.320 0.002 0.000 0.217 25 A C 2.342 179.923 177.584 -0.006 0.000 1.175 25 A CA 1.491 53.523 52.037 -0.008 0.000 0.627 25 A CB -1.006 17.988 19.000 -0.011 0.000 0.815 25 A HN 0.514 nan 8.150 nan 0.000 0.443 26 V N -0.741 119.168 119.914 -0.008 0.000 3.129 26 V HA 0.107 4.228 4.120 0.002 0.000 0.259 26 V C 2.468 178.563 176.094 0.002 0.000 1.116 26 V CA 1.586 63.885 62.300 -0.003 0.000 1.127 26 V CB -0.268 31.552 31.823 -0.005 0.000 0.742 26 V HN 0.558 nan 8.190 nan 0.000 0.474 27 A N -0.267 122.552 122.820 -0.001 0.000 1.930 27 A HA -0.088 4.233 4.320 0.002 0.000 0.215 27 A C 2.209 179.795 177.584 0.003 0.000 1.176 27 A CA 1.476 53.514 52.037 0.001 0.000 0.632 27 A CB -0.328 18.671 19.000 -0.002 0.000 0.819 27 A HN 0.543 nan 8.150 nan 0.000 0.445 28 K N -0.837 119.564 120.400 0.002 0.000 2.155 28 K HA -0.012 4.309 4.320 0.002 0.000 0.203 28 K C 0.430 177.034 176.600 0.007 0.000 1.052 28 K CA 1.077 57.366 56.287 0.004 0.000 0.948 28 K CB 0.199 32.701 32.500 0.003 0.000 0.728 28 K HN 0.552 nan 8.250 nan 0.000 0.448 29 E N -0.542 119.662 120.200 0.007 0.000 2.528 29 E HA 0.222 4.573 4.350 0.002 0.000 0.277 29 E C -0.129 176.479 176.600 0.013 0.000 0.980 29 E CA -0.269 56.137 56.400 0.010 0.000 0.796 29 E CB 1.136 30.841 29.700 0.009 0.000 1.427 29 E HN 0.113 nan 8.360 nan 0.000 0.394 30 A N 4.759 127.590 122.820 0.018 0.000 1.927 30 A HA -0.234 4.087 4.320 0.002 0.000 0.220 30 A C 2.035 179.638 177.584 0.031 0.000 1.185 30 A CA 1.313 53.364 52.037 0.025 0.000 0.639 30 A CB -0.264 18.754 19.000 0.029 0.000 0.820 30 A HN 0.623 nan 8.150 nan 0.000 0.451 31 R N -1.510 119.009 120.500 0.032 0.000 2.127 31 R HA -0.172 4.169 4.340 0.002 0.000 0.238 31 R C 2.026 178.342 176.300 0.027 0.000 1.134 31 R CA 1.838 57.961 56.100 0.039 0.000 0.975 31 R CB -0.513 29.809 30.300 0.037 0.000 0.865 31 R HN 0.566 nan 8.270 nan 0.000 0.447 32 M N -0.135 119.472 119.600 0.013 0.000 2.106 32 M HA -0.100 4.381 4.480 0.002 0.000 0.259 32 M C 1.959 178.260 176.300 0.001 0.000 1.068 32 M CA 1.977 57.276 55.300 -0.002 0.000 1.100 32 M CB -1.071 31.524 32.600 -0.007 0.000 1.351 32 M HN 0.155 nan 8.290 nan 0.000 0.404 33 G N -1.144 107.664 108.800 0.013 0.000 2.450 33 G HA2 -0.081 3.880 3.960 0.002 0.000 0.220 33 G HA3 -0.081 3.880 3.960 0.002 0.000 0.220 33 G C 1.506 176.429 174.900 0.038 0.000 1.130 33 G CA 1.081 46.191 45.100 0.017 0.000 0.760 33 G HN 0.679 nan 8.290 nan 0.000 0.557 34 A N 0.624 123.474 122.820 0.050 0.000 1.898 34 A HA 0.142 4.463 4.320 0.002 0.000 0.214 34 A C 2.694 180.306 177.584 0.046 0.000 1.183 34 A CA 1.917 53.995 52.037 0.067 0.000 0.622 34 A CB -0.519 18.527 19.000 0.076 0.000 0.824 34 A HN 0.279 nan 8.150 nan 0.000 0.444 35 S N 0.389 116.099 115.700 0.016 0.000 2.353 35 S HA -0.171 4.300 4.470 0.002 0.000 0.222 35 S C 1.856 176.435 174.600 -0.034 0.000 1.035 35 S CA 1.692 59.874 58.200 -0.029 0.000 1.025 35 S CB -0.593 62.567 63.200 -0.067 0.000 0.902 35 S HN 0.502 nan 8.310 nan 0.000 0.440 36 L N 0.700 121.913 121.223 -0.017 0.000 2.012 36 L HA -0.143 4.198 4.340 0.002 0.000 0.210 36 L C 2.470 179.386 176.870 0.076 0.000 1.073 36 L CA 0.940 55.782 54.840 0.004 0.000 0.748 36 L CB -0.653 41.406 42.059 -0.001 0.000 0.891 36 L HN 0.276 nan 8.230 nan 0.000 0.431 37 L N 0.233 121.518 121.223 0.102 0.000 2.012 37 L HA -0.234 4.107 4.340 0.002 0.000 0.210 37 L C 2.792 179.783 176.870 0.202 0.000 1.073 37 L CA 1.777 56.726 54.840 0.181 0.000 0.748 37 L CB -0.600 41.564 42.059 0.176 0.000 0.891 37 L HN 0.133 nan 8.230 nan 0.000 0.431 38 R N -0.828 119.759 120.500 0.144 0.000 2.096 38 R HA -0.195 4.146 4.340 0.002 0.000 0.235 38 R C 2.312 178.711 176.300 0.165 0.000 1.127 38 R CA 1.830 58.039 56.100 0.181 0.000 0.968 38 R CB -0.502 29.848 30.300 0.084 0.000 0.861 38 R HN 0.435 nan 8.270 nan 0.000 0.440 39 L N 0.717 121.975 121.223 0.058 0.000 2.042 39 L HA -0.239 4.102 4.340 0.002 0.000 0.210 39 L C 2.321 179.303 176.870 0.186 0.000 1.076 39 L CA 2.166 57.028 54.840 0.037 0.000 0.749 39 L CB -0.796 41.248 42.059 -0.025 0.000 0.893 39 L HN 0.332 nan 8.230 nan 0.000 0.432 40 H N -2.030 117.111 119.070 0.117 0.000 2.353 40 H HA -0.243 4.314 4.556 0.002 0.000 0.300 40 H C 2.162 177.607 175.328 0.196 0.000 1.090 40 H CA 1.622 57.756 56.048 0.143 0.000 1.327 40 H CB -0.090 29.759 29.762 0.144 0.000 1.383 40 H HN 0.429 nan 8.280 nan 0.000 0.508 41 F N 1.656 121.592 119.950 -0.024 0.000 2.095 41 F HA -0.227 4.302 4.527 0.003 0.000 0.298 41 F C 2.303 178.089 175.800 -0.023 0.000 1.104 41 F CA 1.837 59.751 58.000 -0.142 0.000 1.232 41 F CB -1.017 37.902 39.000 -0.135 0.000 0.987 41 F HN 0.257 nan 8.300 nan 0.000 0.475 42 H N -1.213 117.635 119.070 -0.370 0.000 2.491 42 H HA -0.129 4.428 4.556 0.002 0.000 0.290 42 H C 1.561 176.793 175.328 -0.160 0.000 1.050 42 H CA 1.149 56.957 56.048 -0.401 0.000 1.309 42 H CB -0.053 29.601 29.762 -0.180 0.000 1.392 42 H HN 0.376 nan 8.280 nan 0.000 0.554 43 D N 0.205 120.653 120.400 0.081 0.000 2.106 43 D HA -0.092 4.549 4.640 0.002 0.000 0.203 43 D C 2.287 178.638 176.300 0.084 0.000 0.977 43 D CA 0.727 54.797 54.000 0.117 0.000 0.844 43 D CB -0.434 40.489 40.800 0.205 0.000 1.002 43 D HN 0.173 nan 8.370 nan 0.000 0.461 44 c N -0.068 118.585 118.600 0.088 0.000 2.425 44 c HA -0.045 4.526 4.570 0.002 0.000 0.277 44 c C 2.419 176.591 174.090 0.136 0.000 1.280 44 c CA 0.140 56.536 56.329 0.112 0.000 1.744 44 c CB -1.454 41.111 42.510 0.093 0.000 1.989 44 c HN 0.289 nan 8.230 nan 0.000 0.491 45 F N 0.564 120.389 119.950 -0.208 0.000 2.748 45 F HA 0.119 4.647 4.527 0.001 0.000 0.299 45 F C 0.862 176.548 175.800 -0.189 0.000 1.154 45 F CA 0.701 58.555 58.000 -0.244 0.000 1.446 45 F CB -0.061 38.642 39.000 -0.494 0.000 1.112 45 F HN -0.050 nan 8.300 nan 0.000 0.584 46 V N 1.296 121.199 119.914 -0.019 0.000 2.304 46 V HA 0.163 4.284 4.120 0.002 0.000 0.278 46 V C -0.171 175.918 176.094 -0.009 0.000 1.018 46 V CA -0.918 61.364 62.300 -0.031 0.000 0.814 46 V CB 0.838 32.644 31.823 -0.029 0.000 1.021 46 V HN 0.408 nan 8.190 nan 0.000 0.440 47 Q N 3.624 123.410 119.800 -0.023 0.000 2.439 47 Q HA -0.163 4.178 4.340 0.002 0.000 0.325 47 Q C 0.368 176.371 176.000 0.005 0.000 1.372 47 Q CA 0.953 56.750 55.803 -0.009 0.000 0.909 47 Q CB -2.002 26.740 28.738 0.007 0.000 1.167 47 Q HN 1.835 nan 8.270 nan 0.000 0.418 48 G N -0.979 107.820 108.800 -0.001 0.000 2.880 48 G HA2 -0.278 3.683 3.960 0.002 0.000 0.617 48 G HA3 -0.278 3.683 3.960 0.002 0.000 0.617 48 G C 0.003 174.938 174.900 0.058 0.000 1.493 48 G CA -0.477 44.637 45.100 0.023 0.000 0.916 48 G HN 1.057 nan 8.290 nan 0.000 0.553 49 c N 1.608 120.258 118.600 0.084 0.000 2.305 49 c HA 0.480 5.051 4.570 0.002 0.000 0.378 49 c C 0.865 175.009 174.090 0.091 0.000 1.047 49 c CA 0.178 56.584 56.329 0.130 0.000 1.385 49 c CB -1.156 41.471 42.510 0.194 0.000 1.825 49 c HN 0.796 nan 8.230 nan 0.000 0.508 50 D N 0.501 120.949 120.400 0.081 0.000 2.620 50 D HA 0.243 4.884 4.640 0.002 0.000 0.260 50 D C 1.002 177.341 176.300 0.065 0.000 1.367 50 D CA 0.231 54.267 54.000 0.059 0.000 0.805 50 D CB -0.304 40.523 40.800 0.044 0.000 1.096 50 D HN 0.564 nan 8.370 nan 0.000 0.488 51 A N 0.763 123.635 122.820 0.087 0.000 2.816 51 A HA -0.291 4.030 4.320 0.002 0.000 0.270 51 A C 1.867 179.508 177.584 0.094 0.000 1.413 51 A CA 1.416 53.508 52.037 0.092 0.000 0.866 51 A CB -2.589 16.453 19.000 0.070 0.000 1.032 51 A HN 0.774 nan 8.150 nan 0.000 0.642 52 S N -1.454 114.304 115.700 0.096 0.000 2.419 52 S HA -0.054 4.417 4.470 0.002 0.000 0.233 52 S C 1.553 176.230 174.600 0.129 0.000 1.016 52 S CA 1.259 59.525 58.200 0.110 0.000 0.974 52 S CB -0.433 62.828 63.200 0.102 0.000 0.786 52 S HN 1.587 nan 8.310 nan 0.000 0.492 53 V N 1.000 120.993 119.914 0.132 0.000 3.444 53 V HA 0.230 4.351 4.120 0.002 0.000 0.271 53 V C 1.467 177.664 176.094 0.172 0.000 1.188 53 V CA 0.915 63.308 62.300 0.155 0.000 1.168 53 V CB -0.612 31.321 31.823 0.183 0.000 0.810 53 V HN 0.595 nan 8.190 nan 0.000 0.500 54 L N -0.592 120.717 121.223 0.143 0.000 2.554 54 L HA 0.274 4.615 4.340 0.002 0.000 0.225 54 L C 0.670 177.561 176.870 0.036 0.000 1.104 54 L CA -0.001 54.906 54.840 0.113 0.000 0.866 54 L CB 0.082 42.218 42.059 0.128 0.000 1.047 54 L HN 0.177 nan 8.230 nan 0.000 0.468 55 L N 0.972 122.242 121.223 0.078 0.000 2.410 55 L HA 0.088 4.429 4.340 0.002 0.000 0.273 55 L C -0.081 176.862 176.870 0.121 0.000 1.144 55 L CA -0.166 54.736 54.840 0.104 0.000 0.863 55 L CB 0.319 42.496 42.059 0.196 0.000 1.140 55 L HN 0.021 nan 8.230 nan 0.000 0.463 56 D N 1.872 122.312 120.400 0.068 0.000 2.344 56 D HA 0.137 4.778 4.640 0.002 0.000 0.244 56 D C -0.402 176.002 176.300 0.174 0.000 1.134 56 D CA -0.266 53.757 54.000 0.039 0.000 0.930 56 D CB 0.941 41.736 40.800 -0.010 0.000 1.175 56 D HN 0.366 nan 8.370 nan 0.000 0.437 57 D N -0.432 120.023 120.400 0.093 0.000 2.339 57 D HA 0.371 5.012 4.640 0.002 0.000 0.245 57 D C 0.440 176.821 176.300 0.135 0.000 1.115 57 D CA 0.045 54.112 54.000 0.112 0.000 0.917 57 D CB 0.886 41.679 40.800 -0.012 0.000 1.192 57 D HN 0.309 nan 8.370 nan 0.000 0.428 58 T N -3.331 111.331 114.554 0.179 0.000 2.778 58 T HA 0.319 4.670 4.350 0.002 0.000 0.293 58 T C 0.887 175.643 174.700 0.094 0.000 1.144 58 T CA -0.757 61.416 62.100 0.122 0.000 1.010 58 T CB 0.888 69.830 68.868 0.124 0.000 1.325 58 T HN 0.029 nan 8.240 nan 0.000 0.515 59 S N 1.463 117.201 115.700 0.063 0.000 2.462 59 S HA -0.103 4.368 4.470 0.002 0.000 0.243 59 S C 1.254 175.888 174.600 0.056 0.000 1.003 59 S CA 1.394 59.621 58.200 0.046 0.000 0.970 59 S CB -0.673 62.546 63.200 0.032 0.000 0.762 59 S HN 0.888 nan 8.310 nan 0.000 0.510 60 N N -1.206 117.549 118.700 0.092 0.000 2.475 60 N HA 0.199 4.940 4.740 0.002 0.000 0.272 60 N C -0.748 174.880 175.510 0.198 0.000 1.482 60 N CA -0.340 52.771 53.050 0.102 0.000 0.863 60 N CB 0.179 38.712 38.487 0.075 0.000 1.400 60 N HN 0.329 nan 8.380 nan 0.000 0.489 61 F N 0.928 120.875 119.950 -0.006 0.000 2.650 61 F HA 0.480 5.008 4.527 0.002 0.000 0.310 61 F C -1.736 174.058 175.800 -0.009 0.000 1.112 61 F CA -0.054 57.942 58.000 -0.007 0.000 0.986 61 F CB 2.115 41.110 39.000 -0.008 0.000 1.285 61 F HN -0.123 nan 8.300 nan 0.000 0.440 62 T N 4.540 118.586 114.554 -0.848 0.000 2.864 62 T HA 0.594 4.945 4.350 0.002 0.000 0.299 62 T C 0.271 174.382 174.700 -0.982 0.000 1.011 62 T CA -0.321 61.390 62.100 -0.649 0.000 0.975 62 T CB 1.239 69.915 68.868 -0.319 0.000 0.962 62 T HN 0.906 nan 8.240 nan 0.000 0.448 63 G N 1.298 109.679 108.800 -0.699 0.000 2.546 63 G HA2 0.289 4.250 3.960 0.002 0.000 0.239 63 G HA3 0.289 4.250 3.960 0.002 0.000 0.239 63 G C 0.524 175.318 174.900 -0.177 0.000 1.476 63 G CA -0.381 44.486 45.100 -0.388 0.000 1.064 63 G HN 0.723 nan 8.290 nan 0.000 0.561 64 E N -0.631 119.541 120.200 -0.046 0.000 2.452 64 E HA 0.047 4.398 4.350 0.002 0.000 0.197 64 E C 2.200 178.813 176.600 0.023 0.000 1.022 64 E CA -0.089 56.309 56.400 -0.004 0.000 0.890 64 E CB 0.317 30.043 29.700 0.043 0.000 0.918 64 E HN 0.360 nan 8.360 nan 0.000 0.496 65 K N 0.577 120.981 120.400 0.007 0.000 2.160 65 K HA -0.135 4.186 4.320 0.002 0.000 0.206 65 K C 2.072 178.690 176.600 0.030 0.000 1.047 65 K CA 1.797 58.096 56.287 0.021 0.000 0.930 65 K CB -0.236 32.222 32.500 -0.070 0.000 0.720 65 K HN 0.187 nan 8.250 nan 0.000 0.450 66 T N -1.504 113.049 114.554 -0.001 0.000 3.129 66 T HA 0.279 4.630 4.350 0.002 0.000 0.251 66 T C 0.697 175.408 174.700 0.017 0.000 1.117 66 T CA -0.156 61.947 62.100 0.005 0.000 1.034 66 T CB 0.064 68.921 68.868 -0.018 0.000 0.968 66 T HN 0.126 nan 8.240 nan 0.000 0.526 67 A N 1.088 123.922 122.820 0.024 0.000 2.520 67 A HA 0.573 4.894 4.320 0.002 0.000 0.235 67 A C 1.852 179.467 177.584 0.052 0.000 1.065 67 A CA 0.074 52.129 52.037 0.031 0.000 0.764 67 A CB -0.397 18.622 19.000 0.032 0.000 1.002 67 A HN 0.366 nan 8.150 nan 0.000 0.502 68 G N 2.091 110.921 108.800 0.050 0.000 2.574 68 G HA2 -0.223 3.738 3.960 0.002 0.000 0.220 68 G HA3 -0.223 3.738 3.960 0.002 0.000 0.220 68 G C -0.166 174.782 174.900 0.081 0.000 1.173 68 G CA 1.417 46.556 45.100 0.064 0.000 0.772 68 G HN 0.719 nan 8.290 nan 0.000 0.585 69 P HA 0.032 nan 4.420 nan 0.000 0.237 69 P C 0.803 178.230 177.300 0.212 0.000 1.178 69 P CA 0.689 63.866 63.100 0.128 0.000 0.766 69 P CB 0.227 31.962 31.700 0.059 0.000 0.876 70 N N 0.517 119.316 118.700 0.165 0.000 2.511 70 N HA 0.058 4.799 4.740 0.002 0.000 0.190 70 N C 0.868 176.451 175.510 0.123 0.000 1.037 70 N CA 0.254 53.402 53.050 0.163 0.000 0.895 70 N CB -0.775 37.814 38.487 0.170 0.000 1.149 70 N HN -0.004 nan 8.380 nan 0.000 0.437 71 A N 2.051 124.931 122.820 0.099 0.000 2.563 71 A HA -0.008 4.313 4.320 0.002 0.000 0.256 71 A C 0.497 178.129 177.584 0.080 0.000 1.056 71 A CA 0.170 52.256 52.037 0.081 0.000 0.775 71 A CB -0.520 18.515 19.000 0.057 0.000 0.973 71 A HN 0.468 nan 8.150 nan 0.000 0.516 72 N N 1.135 119.887 118.700 0.086 0.000 2.815 72 N HA -0.193 4.548 4.740 0.002 0.000 0.247 72 N C 0.949 176.498 175.510 0.066 0.000 1.030 72 N CA 1.711 54.804 53.050 0.073 0.000 0.881 72 N CB -1.323 37.196 38.487 0.054 0.000 1.134 72 N HN 0.657 nan 8.380 nan 0.000 0.582 73 S N -0.170 115.571 115.700 0.068 0.000 2.694 73 S HA 0.286 4.757 4.470 0.002 0.000 0.225 73 S C 1.019 175.612 174.600 -0.012 0.000 1.012 73 S CA 0.066 58.293 58.200 0.045 0.000 0.896 73 S CB 0.479 63.719 63.200 0.067 0.000 0.838 73 S HN 0.447 nan 8.310 nan 0.000 0.604 74 I N 1.994 122.533 120.570 -0.052 0.000 2.634 74 I HA 0.445 4.616 4.170 0.002 0.000 0.284 74 I C -0.114 175.854 176.117 -0.250 0.000 1.124 74 I CA -0.418 60.774 61.300 -0.180 0.000 1.417 74 I CB 0.413 38.290 38.000 -0.205 0.000 1.396 74 I HN 0.154 nan 8.210 nan 0.000 0.571 75 R N 3.080 123.334 120.500 -0.410 0.000 2.906 75 R HA 0.761 5.102 4.340 0.002 0.000 0.258 75 R C 0.456 176.371 176.300 -0.641 0.000 1.156 75 R CA -0.706 55.091 56.100 -0.505 0.000 0.996 75 R CB 0.993 31.177 30.300 -0.194 0.000 1.259 75 R HN 0.896 nan 8.270 nan 0.000 0.462 76 G N -0.347 108.186 108.800 -0.445 0.000 2.238 76 G HA2 -0.269 3.692 3.960 0.002 0.000 0.217 76 G HA3 -0.269 3.692 3.960 0.002 0.000 0.217 76 G C 0.543 175.327 174.900 -0.193 0.000 0.996 76 G CA 0.178 45.109 45.100 -0.282 0.000 0.632 76 G HN 0.412 nan 8.290 nan 0.000 0.503 77 F N 1.642 121.601 119.950 0.015 0.000 2.111 77 F HA -0.055 4.473 4.527 0.002 0.000 0.300 77 F C 2.507 178.315 175.800 0.012 0.000 1.088 77 F CA 2.092 60.102 58.000 0.016 0.000 1.243 77 F CB -0.780 38.231 39.000 0.018 0.000 0.996 77 F HN 0.298 nan 8.300 nan 0.000 0.483 78 E N 0.348 120.656 120.200 0.180 0.000 2.051 78 E HA -0.140 4.211 4.350 0.002 0.000 0.192 78 E C 2.460 179.096 176.600 0.060 0.000 0.991 78 E CA 1.310 57.772 56.400 0.104 0.000 0.799 78 E CB -0.823 28.922 29.700 0.076 0.000 0.748 78 E HN 0.174 nan 8.360 nan 0.000 0.449 79 V N 1.133 121.066 119.914 0.033 0.000 2.332 79 V HA -0.250 3.871 4.120 0.002 0.000 0.248 79 V C 2.071 178.176 176.094 0.018 0.000 1.055 79 V CA 1.276 63.583 62.300 0.013 0.000 1.038 79 V CB -0.451 31.367 31.823 -0.009 0.000 0.651 79 V HN 0.283 nan 8.190 nan 0.000 0.450 80 I N 0.035 120.626 120.570 0.035 0.000 2.315 80 I HA -0.171 4.000 4.170 0.002 0.000 0.248 80 I C 2.292 178.434 176.117 0.041 0.000 1.117 80 I CA 1.447 62.772 61.300 0.041 0.000 1.404 80 I CB -1.298 36.748 38.000 0.076 0.000 1.071 80 I HN 0.350 nan 8.210 nan 0.000 0.419 81 D N 0.273 120.707 120.400 0.057 0.000 2.104 81 D HA -0.186 4.455 4.640 0.002 0.000 0.194 81 D C 2.190 178.503 176.300 0.022 0.000 0.994 81 D CA 1.893 55.919 54.000 0.043 0.000 0.830 81 D CB -0.273 40.557 40.800 0.051 0.000 0.959 81 D HN 0.214 nan 8.370 nan 0.000 0.452 82 T N 0.192 114.758 114.554 0.018 0.000 2.821 82 T HA -0.050 4.301 4.350 0.002 0.000 0.267 82 T C 2.189 176.887 174.700 -0.003 0.000 1.046 82 T CA 0.469 62.573 62.100 0.007 0.000 1.139 82 T CB -0.194 68.678 68.868 0.006 0.000 0.871 82 T HN 0.069 nan 8.240 nan 0.000 0.454 83 I N 0.649 121.216 120.570 -0.005 0.000 2.179 83 I HA -0.140 4.031 4.170 0.002 0.000 0.242 83 I C 2.619 178.723 176.117 -0.022 0.000 1.088 83 I CA 1.299 62.588 61.300 -0.017 0.000 1.357 83 I CB -0.360 37.628 38.000 -0.020 0.000 1.051 83 I HN 0.197 nan 8.210 nan 0.000 0.409 84 K N 1.382 121.775 120.400 -0.013 0.000 2.009 84 K HA -0.143 4.179 4.320 0.002 0.000 0.210 84 K C 2.175 178.764 176.600 -0.018 0.000 1.049 84 K CA 2.078 58.356 56.287 -0.016 0.000 0.929 84 K CB -0.531 31.968 32.500 -0.002 0.000 0.714 84 K HN 0.100 nan 8.250 nan 0.000 0.440 85 S N 0.881 116.575 115.700 -0.009 0.000 2.374 85 S HA -0.209 4.262 4.470 0.002 0.000 0.227 85 S C 1.944 176.535 174.600 -0.015 0.000 1.037 85 S CA 1.614 59.808 58.200 -0.009 0.000 1.024 85 S CB -0.332 62.866 63.200 -0.004 0.000 0.861 85 S HN 0.420 nan 8.310 nan 0.000 0.456 86 Q N 0.215 120.004 119.800 -0.018 0.000 2.050 86 Q HA -0.066 4.275 4.340 0.002 0.000 0.202 86 Q C 2.308 178.289 176.000 -0.030 0.000 0.980 86 Q CA 1.421 57.211 55.803 -0.022 0.000 0.840 86 Q CB -0.359 28.365 28.738 -0.023 0.000 0.898 86 Q HN 0.393 nan 8.270 nan 0.000 0.424 87 V N 1.319 121.209 119.914 -0.041 0.000 2.626 87 V HA -0.181 3.940 4.120 0.002 0.000 0.252 87 V C 2.051 178.115 176.094 -0.049 0.000 1.067 87 V CA 1.381 63.647 62.300 -0.058 0.000 1.081 87 V CB -0.418 31.354 31.823 -0.085 0.000 0.686 87 V HN 0.279 nan 8.190 nan 0.000 0.468 88 E N 0.863 121.041 120.200 -0.035 0.000 2.150 88 E HA -0.129 4.223 4.350 0.002 0.000 0.193 88 E C 2.514 179.102 176.600 -0.020 0.000 0.985 88 E CA 1.581 57.966 56.400 -0.026 0.000 0.814 88 E CB -0.230 29.459 29.700 -0.017 0.000 0.752 88 E HN 0.775 nan 8.360 nan 0.000 0.466 89 S N 0.350 116.038 115.700 -0.019 0.000 2.436 89 S HA -0.066 4.405 4.470 0.002 0.000 0.228 89 S C 2.012 176.602 174.600 -0.017 0.000 1.014 89 S CA 0.359 58.550 58.200 -0.015 0.000 0.950 89 S CB -0.191 63.001 63.200 -0.013 0.000 0.784 89 S HN 0.114 nan 8.310 nan 0.000 0.504 90 L N 2.088 123.297 121.223 -0.023 0.000 2.007 90 L HA 0.189 4.531 4.340 0.002 0.000 0.205 90 L C 0.802 177.659 176.870 -0.022 0.000 1.073 90 L CA 1.321 56.146 54.840 -0.024 0.000 0.744 90 L CB -0.240 41.799 42.059 -0.034 0.000 0.898 90 L HN 0.736 nan 8.230 nan 0.000 0.435 91 c N -2.256 116.327 118.600 -0.027 0.000 3.078 91 c HA 0.550 5.121 4.570 0.002 0.000 0.320 91 c C -2.638 171.442 174.090 -0.017 0.000 1.039 91 c CA -2.333 53.985 56.329 -0.019 0.000 1.386 91 c CB -0.133 42.365 42.510 -0.020 0.000 1.836 91 c HN 0.169 nan 8.230 nan 0.000 0.514 92 P HA 0.263 nan 4.420 nan 0.000 0.264 92 P C 1.238 178.541 177.300 0.006 0.000 1.183 92 P CA 2.089 65.187 63.100 -0.004 0.000 0.763 92 P CB 0.390 32.090 31.700 -0.001 0.000 0.807 93 G N 1.791 110.595 108.800 0.007 0.000 2.341 93 G HA2 -0.265 3.697 3.960 0.002 0.000 0.292 93 G HA3 -0.265 3.697 3.960 0.002 0.000 0.292 93 G C 0.672 175.602 174.900 0.050 0.000 1.021 93 G CA 0.402 45.516 45.100 0.023 0.000 0.905 93 G HN 0.410 nan 8.290 nan 0.000 0.508 94 V N -1.071 118.868 119.914 0.041 0.000 2.840 94 V HA 0.146 4.267 4.120 0.002 0.000 0.234 94 V C 1.586 177.745 176.094 0.109 0.000 1.159 94 V CA 1.011 63.374 62.300 0.105 0.000 1.194 94 V CB 0.359 32.228 31.823 0.075 0.000 0.971 94 V HN 0.224 nan 8.190 nan 0.000 0.494 95 V N 3.083 122.923 119.914 -0.124 0.000 2.455 95 V HA 0.331 4.452 4.120 0.002 0.000 0.273 95 V C 0.511 176.573 176.094 -0.053 0.000 1.045 95 V CA -0.181 61.953 62.300 -0.276 0.000 0.976 95 V CB 0.736 32.297 31.823 -0.437 0.000 0.993 95 V HN 0.581 nan 8.190 nan 0.000 0.475 96 S N 3.527 119.258 115.700 0.052 0.000 2.617 96 S HA 0.133 4.604 4.470 0.002 0.000 0.269 96 S C 1.169 175.780 174.600 0.018 0.000 1.292 96 S CA -0.569 57.659 58.200 0.048 0.000 1.010 96 S CB 1.101 64.344 63.200 0.072 0.000 0.944 96 S HN 0.709 nan 8.310 nan 0.000 0.536 97 c N 1.278 119.889 118.600 0.019 0.000 2.425 97 c HA 0.010 4.581 4.570 0.002 0.000 0.277 97 c C 3.129 177.234 174.090 0.025 0.000 1.280 97 c CA 0.946 57.287 56.329 0.020 0.000 1.744 97 c CB -2.100 40.430 42.510 0.033 0.000 1.989 97 c HN 1.010 nan 8.230 nan 0.000 0.491 98 A N 0.802 123.641 122.820 0.032 0.000 1.902 98 A HA -0.209 4.112 4.320 0.002 0.000 0.217 98 A C 1.841 179.429 177.584 0.008 0.000 1.181 98 A CA 2.162 54.220 52.037 0.036 0.000 0.623 98 A CB -0.535 18.488 19.000 0.038 0.000 0.818 98 A HN 0.527 nan 8.150 nan 0.000 0.443 99 D N -0.132 120.278 120.400 0.016 0.000 2.123 99 D HA -0.068 4.573 4.640 0.002 0.000 0.200 99 D C 1.908 178.195 176.300 -0.021 0.000 0.976 99 D CA 0.937 54.951 54.000 0.022 0.000 0.831 99 D CB -0.313 40.570 40.800 0.139 0.000 0.974 99 D HN 0.499 nan 8.370 nan 0.000 0.469 100 I N 0.436 120.990 120.570 -0.027 0.000 2.151 100 I HA -0.282 3.889 4.170 0.002 0.000 0.243 100 I C 2.299 178.376 176.117 -0.066 0.000 1.080 100 I CA 0.634 61.905 61.300 -0.048 0.000 1.339 100 I CB -0.122 37.857 38.000 -0.036 0.000 1.039 100 I HN 0.018 nan 8.210 nan 0.000 0.409 101 L N 0.737 121.923 121.223 -0.061 0.000 2.079 101 L HA -0.185 4.156 4.340 0.002 0.000 0.210 101 L C 2.522 179.220 176.870 -0.287 0.000 1.081 101 L CA 2.097 56.886 54.840 -0.085 0.000 0.752 101 L CB -0.851 41.208 42.059 -0.000 0.000 0.896 101 L HN 0.217 nan 8.230 nan 0.000 0.433 102 A N -1.887 120.705 122.820 -0.381 0.000 1.929 102 A HA -0.068 4.253 4.320 0.002 0.000 0.216 102 A C 2.244 179.689 177.584 -0.231 0.000 1.176 102 A CA 1.535 53.229 52.037 -0.571 0.000 0.628 102 A CB -0.628 18.203 19.000 -0.282 0.000 0.816 102 A HN 0.225 nan 8.150 nan 0.000 0.444 103 V N -0.237 119.592 119.914 -0.143 0.000 2.346 103 V HA -0.140 3.981 4.120 0.002 0.000 0.244 103 V C 3.040 179.059 176.094 -0.126 0.000 1.037 103 V CA 1.620 63.850 62.300 -0.116 0.000 1.029 103 V CB -1.201 30.574 31.823 -0.080 0.000 0.663 103 V HN 0.566 nan 8.190 nan 0.000 0.454 104 A N 0.393 123.154 122.820 -0.099 0.000 1.917 104 A HA -0.208 4.113 4.320 0.002 0.000 0.219 104 A C 2.438 179.989 177.584 -0.055 0.000 1.182 104 A CA 2.379 54.372 52.037 -0.073 0.000 0.633 104 A CB -0.897 18.074 19.000 -0.048 0.000 0.819 104 A HN 0.584 nan 8.150 nan 0.000 0.448 105 A N -0.665 122.141 122.820 -0.022 0.000 1.908 105 A HA -0.206 4.115 4.320 0.002 0.000 0.218 105 A C 2.307 179.921 177.584 0.049 0.000 1.181 105 A CA 1.849 53.942 52.037 0.093 0.000 0.627 105 A CB -0.514 18.644 19.000 0.263 0.000 0.818 105 A HN 0.444 nan 8.150 nan 0.000 0.445 106 R N 0.044 120.482 120.500 -0.103 0.000 2.062 106 R HA -0.129 4.212 4.340 0.002 0.000 0.231 106 R C 1.370 177.398 176.300 -0.454 0.000 1.136 106 R CA 1.951 57.722 56.100 -0.548 0.000 0.948 106 R CB -0.814 29.007 30.300 -0.798 0.000 0.845 106 R HN 0.469 nan 8.270 nan 0.000 0.430 107 D N 0.156 120.385 120.400 -0.285 0.000 2.182 107 D HA -0.093 4.548 4.640 0.002 0.000 0.201 107 D C 1.898 178.106 176.300 -0.153 0.000 0.986 107 D CA 1.230 55.106 54.000 -0.207 0.000 0.847 107 D CB -0.101 40.613 40.800 -0.142 0.000 0.942 107 D HN 0.162 nan 8.370 nan 0.000 0.467 108 S N -0.112 115.518 115.700 -0.117 0.000 2.355 108 S HA -0.091 4.380 4.470 0.002 0.000 0.222 108 S C 2.335 176.882 174.600 -0.090 0.000 1.031 108 S CA 0.478 58.637 58.200 -0.069 0.000 0.993 108 S CB -0.178 63.007 63.200 -0.024 0.000 0.859 108 S HN 0.093 nan 8.310 nan 0.000 0.453 109 V N 1.671 121.492 119.914 -0.154 0.000 2.343 109 V HA -0.144 3.977 4.120 0.002 0.000 0.247 109 V C 2.304 178.266 176.094 -0.220 0.000 1.051 109 V CA 1.457 63.580 62.300 -0.295 0.000 1.036 109 V CB -0.720 30.882 31.823 -0.369 0.000 0.654 109 V HN 0.339 nan 8.190 nan 0.000 0.451 110 V N 0.320 120.110 119.914 -0.207 0.000 2.358 110 V HA -0.224 3.897 4.120 0.002 0.000 0.246 110 V C 2.687 178.738 176.094 -0.071 0.000 1.047 110 V CA 1.880 64.097 62.300 -0.139 0.000 1.035 110 V CB -1.173 30.543 31.823 -0.179 0.000 0.658 110 V HN 0.557 nan 8.190 nan 0.000 0.452 111 A N -0.281 122.498 122.820 -0.069 0.000 1.972 111 A HA -0.076 4.245 4.320 0.002 0.000 0.219 111 A C 1.975 179.558 177.584 -0.001 0.000 1.169 111 A CA 1.420 53.437 52.037 -0.033 0.000 0.635 111 A CB -0.474 18.505 19.000 -0.034 0.000 0.810 111 A HN 0.548 nan 8.150 nan 0.000 0.446 112 L N -1.267 119.964 121.223 0.014 0.000 2.653 112 L HA 0.272 4.613 4.340 0.002 0.000 0.232 112 L C 1.551 178.486 176.870 0.109 0.000 1.169 112 L CA 0.447 55.328 54.840 0.068 0.000 0.951 112 L CB -0.158 41.965 42.059 0.107 0.000 1.181 112 L HN 0.565 nan 8.230 nan 0.000 0.460 113 G N -0.533 108.313 108.800 0.076 0.000 2.194 113 G HA2 -0.225 3.736 3.960 0.002 0.000 0.236 113 G HA3 -0.225 3.736 3.960 0.002 0.000 0.236 113 G C 0.624 175.609 174.900 0.142 0.000 0.987 113 G CA -0.243 44.916 45.100 0.099 0.000 0.635 113 G HN 0.511 nan 8.290 nan 0.000 0.520 114 G N 0.125 109.013 108.800 0.148 0.000 2.634 114 G HA2 0.668 4.629 3.960 0.002 0.000 0.255 114 G HA3 0.668 4.629 3.960 0.002 0.000 0.255 114 G C 0.448 175.396 174.900 0.079 0.000 1.205 114 G CA 0.568 45.771 45.100 0.172 0.000 0.884 114 G HN 1.548 nan 8.290 nan 0.000 0.549 115 A N 0.365 123.265 122.820 0.132 0.000 2.328 115 A HA 0.602 4.923 4.320 0.002 0.000 0.284 115 A C 0.868 178.534 177.584 0.138 0.000 1.160 115 A CA 0.022 52.128 52.037 0.115 0.000 0.818 115 A CB 0.240 19.322 19.000 0.136 0.000 1.087 115 A HN 1.434 nan 8.150 nan 0.000 0.504 116 S N 1.432 117.139 115.700 0.012 0.000 2.614 116 S HA 0.672 5.144 4.470 0.002 0.000 0.265 116 S C -0.393 174.253 174.600 0.076 0.000 1.303 116 S CA -0.260 57.852 58.200 -0.148 0.000 1.000 116 S CB 0.339 63.395 63.200 -0.241 0.000 0.935 116 S HN 1.262 nan 8.310 nan 0.000 0.551 117 W N -0.612 120.672 121.300 -0.026 0.000 3.031 117 W HA 0.594 5.255 4.660 0.002 0.000 0.337 117 W C -1.256 175.255 176.519 -0.014 0.000 1.187 117 W CA -1.045 56.288 57.345 -0.020 0.000 1.166 117 W CB 0.511 29.951 29.460 -0.033 0.000 1.437 117 W HN 0.404 nan 8.180 nan 0.000 0.551 118 N N 2.282 121.104 118.700 0.204 0.000 2.416 118 N HA 0.181 4.922 4.740 0.002 0.000 0.265 118 N C -0.295 175.329 175.510 0.190 0.000 1.195 118 N CA -0.046 53.069 53.050 0.109 0.000 0.943 118 N CB 1.149 39.692 38.487 0.093 0.000 1.115 118 N HN 0.505 nan 8.380 nan 0.000 0.481 119 V N 1.255 121.221 119.914 0.087 0.000 2.530 119 V HA 0.330 4.451 4.120 0.002 0.000 0.282 119 V C 0.579 176.734 176.094 0.102 0.000 1.048 119 V CA -0.792 61.591 62.300 0.138 0.000 0.997 119 V CB 0.335 32.182 31.823 0.039 0.000 0.987 119 V HN 0.323 nan 8.190 nan 0.000 0.477 120 L N 5.530 126.817 121.223 0.106 0.000 2.326 120 L HA 0.569 4.910 4.340 0.002 0.000 0.278 120 L C -0.101 176.777 176.870 0.013 0.000 1.092 120 L CA -0.143 54.731 54.840 0.056 0.000 0.810 120 L CB 0.999 43.087 42.059 0.047 0.000 1.153 120 L HN 0.565 nan 8.230 nan 0.000 0.439 121 L N 1.760 122.961 121.223 -0.037 0.000 2.301 121 L HA 0.793 5.134 4.340 0.002 0.000 0.264 121 L C 0.770 177.326 176.870 -0.523 0.000 1.016 121 L CA -0.486 54.260 54.840 -0.157 0.000 0.821 121 L CB 1.795 43.832 42.059 -0.037 0.000 1.346 121 L HN 0.800 nan 8.230 nan 0.000 0.429 122 G N 0.225 108.485 108.800 -0.901 0.000 2.234 122 G HA2 -0.132 3.829 3.960 0.002 0.000 0.153 122 G HA3 -0.132 3.829 3.960 0.002 0.000 0.153 122 G C 0.088 174.601 174.900 -0.645 0.000 1.013 122 G CA -0.706 43.496 45.100 -1.497 0.000 0.712 122 G HN 0.471 nan 8.290 nan 0.000 0.491 123 R N 0.528 120.826 120.500 -0.336 0.000 2.641 123 R HA 0.629 4.970 4.340 0.002 0.000 0.269 123 R C 0.408 176.650 176.300 -0.095 0.000 1.074 123 R CA -0.125 55.886 56.100 -0.148 0.000 1.133 123 R CB 0.564 30.829 30.300 -0.059 0.000 1.029 123 R HN 0.102 nan 8.270 nan 0.000 0.488 124 R N 0.931 121.404 120.500 -0.045 0.000 2.828 124 R HA 0.314 4.655 4.340 0.002 0.000 0.264 124 R C -0.627 175.678 176.300 0.009 0.000 1.022 124 R CA -0.876 55.220 56.100 -0.007 0.000 1.021 124 R CB 1.022 31.321 30.300 -0.001 0.000 1.163 124 R HN 0.574 nan 8.270 nan 0.000 0.494 125 D N 0.450 120.861 120.400 0.017 0.000 2.253 125 D HA 0.185 4.826 4.640 0.002 0.000 0.249 125 D C 0.225 176.533 176.300 0.013 0.000 1.049 125 D CA -0.110 53.902 54.000 0.019 0.000 0.929 125 D CB 1.521 42.332 40.800 0.018 0.000 1.176 125 D HN 0.452 nan 8.370 nan 0.000 0.437 126 S N -0.450 115.260 115.700 0.017 0.000 2.693 126 S HA 0.385 4.856 4.470 0.002 0.000 0.276 126 S C 0.663 175.257 174.600 -0.011 0.000 1.192 126 S CA -0.497 57.711 58.200 0.013 0.000 0.994 126 S CB 1.404 64.623 63.200 0.032 0.000 1.012 126 S HN 0.347 nan 8.310 nan 0.000 0.550 127 T N 0.741 115.282 114.554 -0.021 0.000 3.044 127 T HA 0.300 4.651 4.350 0.002 0.000 0.260 127 T C 0.338 174.993 174.700 -0.076 0.000 1.019 127 T CA 0.296 62.354 62.100 -0.071 0.000 0.921 127 T CB -0.110 68.724 68.868 -0.057 0.000 1.053 127 T HN 0.926 nan 8.240 nan 0.000 0.533 128 T N -0.352 114.216 114.554 0.022 0.000 2.888 128 T HA 0.893 5.244 4.350 0.002 0.000 0.288 128 T C -1.121 173.719 174.700 0.234 0.000 1.063 128 T CA -1.009 61.178 62.100 0.144 0.000 1.010 128 T CB 2.339 71.276 68.868 0.115 0.000 1.214 128 T HN 0.111 nan 8.240 nan 0.000 0.533 129 A N 0.201 123.211 122.820 0.317 0.000 2.574 129 A HA 0.779 5.100 4.320 0.002 0.000 0.297 129 A C -0.656 176.973 177.584 0.075 0.000 1.062 129 A CA -0.766 51.396 52.037 0.208 0.000 0.686 129 A CB 1.689 20.869 19.000 0.298 0.000 1.285 129 A HN 1.037 nan 8.150 nan 0.000 0.403 130 S N 2.035 117.753 115.700 0.030 0.000 2.653 130 S HA 0.352 4.823 4.470 0.002 0.000 0.272 130 S C 0.835 175.421 174.600 -0.024 0.000 1.221 130 S CA -0.612 57.585 58.200 -0.004 0.000 1.149 130 S CB 0.298 63.502 63.200 0.007 0.000 1.029 130 S HN 0.893 nan 8.310 nan 0.000 0.481 131 L N 4.717 125.907 121.223 -0.056 0.000 2.017 131 L HA -0.058 4.283 4.340 0.002 0.000 0.208 131 L C 2.257 179.112 176.870 -0.024 0.000 1.073 131 L CA 2.858 57.667 54.840 -0.051 0.000 0.745 131 L CB -1.636 40.374 42.059 -0.081 0.000 0.894 131 L HN 0.811 nan 8.230 nan 0.000 0.432 132 S N -0.627 115.061 115.700 -0.021 0.000 2.365 132 S HA -0.195 4.277 4.470 0.002 0.000 0.225 132 S C 2.031 176.631 174.600 -0.001 0.000 1.039 132 S CA 1.651 59.847 58.200 -0.006 0.000 1.033 132 S CB -0.834 62.363 63.200 -0.005 0.000 0.887 132 S HN 0.483 nan 8.310 nan 0.000 0.447 133 S N 2.398 118.094 115.700 -0.006 0.000 2.382 133 S HA 0.063 4.534 4.470 0.002 0.000 0.228 133 S C 2.350 176.941 174.600 -0.017 0.000 1.027 133 S CA 0.947 59.142 58.200 -0.009 0.000 0.991 133 S CB -0.833 62.359 63.200 -0.014 0.000 0.823 133 S HN 0.735 nan 8.310 nan 0.000 0.469 134 A N 2.672 125.481 122.820 -0.019 0.000 1.940 134 A HA -0.176 4.145 4.320 0.002 0.000 0.219 134 A C 1.952 179.520 177.584 -0.027 0.000 1.176 134 A CA 1.607 53.625 52.037 -0.031 0.000 0.631 134 A CB -0.602 18.393 19.000 -0.008 0.000 0.814 134 A HN 0.448 nan 8.150 nan 0.000 0.446 135 N N 0.174 118.874 118.700 -0.000 0.000 2.171 135 N HA -0.113 4.628 4.740 0.002 0.000 0.184 135 N C 2.131 177.663 175.510 0.038 0.000 1.021 135 N CA 1.906 54.968 53.050 0.021 0.000 0.854 135 N CB -0.375 38.130 38.487 0.032 0.000 0.994 135 N HN 0.665 nan 8.380 nan 0.000 0.426 136 S N 0.275 115.998 115.700 0.038 0.000 2.404 136 S HA 0.038 4.509 4.470 0.002 0.000 0.223 136 S C 1.363 176.006 174.600 0.071 0.000 1.040 136 S CA 0.555 58.794 58.200 0.066 0.000 0.957 136 S CB -0.125 63.107 63.200 0.052 0.000 0.826 136 S HN 0.014 nan 8.310 nan 0.000 0.491 137 D N 1.859 122.277 120.400 0.030 0.000 2.144 137 D HA 0.140 4.781 4.640 0.002 0.000 0.200 137 D C 0.550 176.891 176.300 0.069 0.000 0.978 137 D CA 0.479 54.498 54.000 0.031 0.000 0.833 137 D CB -0.390 40.394 40.800 -0.026 0.000 0.961 137 D HN 0.382 nan 8.370 nan 0.000 0.470 138 L N 1.853 123.059 121.223 -0.028 0.000 2.380 138 L HA 0.218 4.559 4.340 0.002 0.000 0.273 138 L C -2.016 174.789 176.870 -0.108 0.000 1.138 138 L CA -1.632 53.128 54.840 -0.134 0.000 0.832 138 L CB 0.451 42.306 42.059 -0.340 0.000 1.124 138 L HN -0.205 nan 8.230 nan 0.000 0.454 139 P HA 0.217 nan 4.420 nan 0.000 0.274 139 P C -1.013 175.902 177.300 -0.642 0.000 1.231 139 P CA -0.332 62.547 63.100 -0.369 0.000 0.790 139 P CB 0.994 32.672 31.700 -0.036 0.000 0.951 140 A N 3.843 125.791 122.820 -1.453 0.000 2.325 140 A HA 0.525 4.846 4.320 0.002 0.000 0.333 140 A C -1.635 175.441 177.584 -0.846 0.000 1.155 140 A CA -1.582 49.793 52.037 -1.103 0.000 0.814 140 A CB 0.408 18.507 19.000 -1.501 0.000 1.206 140 A HN 0.410 nan 8.150 nan 0.000 0.482 141 P HA -0.123 nan 4.420 nan 0.000 0.228 141 P C 0.702 178.085 177.300 0.138 0.000 1.151 141 P CA 1.163 64.261 63.100 -0.002 0.000 0.770 141 P CB -0.123 31.662 31.700 0.142 0.000 0.786 142 F N -3.486 116.560 119.950 0.159 0.000 2.776 142 F HA 0.346 4.874 4.527 0.001 0.000 0.300 142 F C 0.781 176.730 175.800 0.248 0.000 1.116 142 F CA -1.454 56.600 58.000 0.090 0.000 1.375 142 F CB -1.290 37.718 39.000 0.013 0.000 1.109 142 F HN -0.372 nan 8.300 nan 0.000 0.585 143 F N 2.667 122.598 119.950 -0.032 0.000 2.589 143 F HA 0.122 4.650 4.527 0.001 0.000 0.352 143 F C 0.870 176.866 175.800 0.326 0.000 1.168 143 F CA -0.701 57.366 58.000 0.112 0.000 1.353 143 F CB -0.081 38.935 39.000 0.026 0.000 1.116 143 F HN 0.005 nan 8.300 nan 0.000 0.608 144 N N 2.196 121.136 118.700 0.400 0.000 2.482 144 N HA 0.120 4.861 4.740 0.002 0.000 0.279 144 N C 1.378 177.015 175.510 0.210 0.000 1.182 144 N CA -0.636 52.614 53.050 0.333 0.000 0.969 144 N CB 1.062 39.689 38.487 0.233 0.000 1.201 144 N HN 0.512 nan 8.380 nan 0.000 0.523 145 L N 1.006 122.313 121.223 0.140 0.000 2.064 145 L HA -0.269 4.072 4.340 0.002 0.000 0.216 145 L C 1.572 178.501 176.870 0.098 0.000 1.077 145 L CA 2.043 56.943 54.840 0.100 0.000 0.766 145 L CB -0.693 41.399 42.059 0.056 0.000 0.890 145 L HN 0.455 nan 8.230 nan 0.000 0.435 146 S N -0.086 115.662 115.700 0.080 0.000 2.368 146 S HA -0.116 4.355 4.470 0.002 0.000 0.225 146 S C 1.898 176.537 174.600 0.066 0.000 1.030 146 S CA 1.081 59.318 58.200 0.062 0.000 0.999 146 S CB -0.762 62.462 63.200 0.039 0.000 0.844 146 S HN 0.705 nan 8.310 nan 0.000 0.459 147 G N 1.740 110.564 108.800 0.040 0.000 2.418 147 G HA2 -0.102 3.859 3.960 0.002 0.000 0.217 147 G HA3 -0.102 3.859 3.960 0.002 0.000 0.217 147 G C 1.343 176.362 174.900 0.198 0.000 1.158 147 G CA 0.546 45.621 45.100 -0.040 0.000 0.771 147 G HN 0.428 nan 8.290 nan 0.000 0.545 148 L N 0.113 121.521 121.223 0.308 0.000 2.046 148 L HA -0.005 4.336 4.340 0.002 0.000 0.208 148 L C 2.842 179.915 176.870 0.339 0.000 1.077 148 L CA 0.661 55.735 54.840 0.389 0.000 0.747 148 L CB -0.380 41.826 42.059 0.244 0.000 0.896 148 L HN 0.177 nan 8.230 nan 0.000 0.432 149 I N -0.641 120.053 120.570 0.207 0.000 2.208 149 I HA -0.294 3.878 4.170 0.002 0.000 0.245 149 I C 2.630 178.889 176.117 0.238 0.000 1.097 149 I CA 1.228 62.640 61.300 0.187 0.000 1.363 149 I CB -0.263 37.806 38.000 0.116 0.000 1.051 149 I HN 0.213 nan 8.210 nan 0.000 0.413 150 S N 0.883 116.701 115.700 0.196 0.000 2.348 150 S HA -0.191 4.281 4.470 0.002 0.000 0.221 150 S C 2.311 177.047 174.600 0.227 0.000 1.033 150 S CA 1.358 59.658 58.200 0.167 0.000 1.010 150 S CB -0.488 62.773 63.200 0.101 0.000 0.891 150 S HN 0.551 nan 8.310 nan 0.000 0.442 151 A N 1.082 124.092 122.820 0.316 0.000 1.892 151 A HA -0.122 4.199 4.320 0.002 0.000 0.218 151 A C 1.895 179.677 177.584 0.330 0.000 1.188 151 A CA 1.720 53.967 52.037 0.350 0.000 0.631 151 A CB -0.968 18.328 19.000 0.493 0.000 0.822 151 A HN 0.464 nan 8.150 nan 0.000 0.447 152 F N -0.291 119.836 119.950 0.295 0.000 2.259 152 F HA -0.033 4.495 4.527 0.002 0.000 0.298 152 F C 2.887 178.878 175.800 0.318 0.000 1.088 152 F CA 1.156 59.369 58.000 0.354 0.000 1.358 152 F CB -0.472 38.694 39.000 0.277 0.000 1.040 152 F HN 0.247 nan 8.300 nan 0.000 0.505 153 S N 0.189 116.112 115.700 0.371 0.000 2.382 153 S HA -0.183 4.288 4.470 0.002 0.000 0.228 153 S C 2.025 176.700 174.600 0.124 0.000 1.027 153 S CA 1.460 59.795 58.200 0.224 0.000 0.991 153 S CB -0.354 62.943 63.200 0.161 0.000 0.823 153 S HN 0.319 nan 8.310 nan 0.000 0.469 154 N N 1.344 120.099 118.700 0.091 0.000 2.289 154 N HA -0.023 4.718 4.740 0.002 0.000 0.184 154 N C 1.135 176.605 175.510 -0.067 0.000 1.016 154 N CA 0.864 53.917 53.050 0.004 0.000 0.872 154 N CB -0.135 38.346 38.487 -0.011 0.000 0.973 154 N HN 0.387 nan 8.380 nan 0.000 0.433 155 K N -0.453 119.902 120.400 -0.075 0.000 2.374 155 K HA 0.230 4.551 4.320 0.002 0.000 0.196 155 K C 0.770 177.280 176.600 -0.150 0.000 1.023 155 K CA 0.148 56.345 56.287 -0.150 0.000 1.103 155 K CB 0.376 32.668 32.500 -0.347 0.000 0.848 155 K HN 0.209 nan 8.250 nan 0.000 0.528 156 G N 1.493 110.241 108.800 -0.088 0.000 2.132 156 G HA2 -0.243 3.718 3.960 0.002 0.000 0.228 156 G HA3 -0.243 3.718 3.960 0.002 0.000 0.228 156 G C -0.258 174.474 174.900 -0.279 0.000 1.000 156 G CA -0.394 44.589 45.100 -0.195 0.000 0.693 156 G HN 0.186 nan 8.290 nan 0.000 0.515 157 F N 1.358 121.369 119.950 0.101 0.000 2.397 157 F HA 0.662 5.190 4.527 0.001 0.000 0.331 157 F C 1.218 177.113 175.800 0.158 0.000 1.090 157 F CA 0.122 58.228 58.000 0.176 0.000 1.065 157 F CB 1.655 40.879 39.000 0.374 0.000 1.184 157 F HN 0.181 nan 8.300 nan 0.000 0.499 158 T N -2.390 112.343 114.554 0.299 0.000 2.927 158 T HA 0.226 4.577 4.350 0.002 0.000 0.281 158 T C 1.024 175.828 174.700 0.173 0.000 0.998 158 T CA -0.548 61.663 62.100 0.185 0.000 1.019 158 T CB 1.320 70.256 68.868 0.113 0.000 1.061 158 T HN 0.604 nan 8.240 nan 0.000 0.518 159 T N 0.625 115.246 114.554 0.112 0.000 2.699 159 T HA -0.168 4.183 4.350 0.002 0.000 0.268 159 T C 1.806 176.539 174.700 0.055 0.000 1.036 159 T CA 1.844 63.985 62.100 0.068 0.000 1.147 159 T CB -0.392 68.507 68.868 0.052 0.000 0.862 159 T HN 0.785 nan 8.240 nan 0.000 0.446 160 K N 1.121 121.563 120.400 0.071 0.000 2.032 160 K HA -0.167 4.154 4.320 0.002 0.000 0.209 160 K C 2.253 178.931 176.600 0.130 0.000 1.048 160 K CA 1.632 57.967 56.287 0.080 0.000 0.927 160 K CB -0.094 32.444 32.500 0.064 0.000 0.712 160 K HN 0.431 nan 8.250 nan 0.000 0.441 161 E N 0.576 120.865 120.200 0.148 0.000 2.153 161 E HA -0.201 4.150 4.350 0.002 0.000 0.194 161 E C 1.996 178.634 176.600 0.063 0.000 0.988 161 E CA 0.980 57.490 56.400 0.182 0.000 0.811 161 E CB -0.154 29.742 29.700 0.326 0.000 0.746 161 E HN 0.254 nan 8.360 nan 0.000 0.466 162 L N 0.832 122.017 121.223 -0.063 0.000 2.046 162 L HA -0.158 4.183 4.340 0.002 0.000 0.208 162 L C 2.157 178.866 176.870 -0.269 0.000 1.077 162 L CA 1.509 56.054 54.840 -0.490 0.000 0.747 162 L CB -0.485 41.270 42.059 -0.507 0.000 0.896 162 L HN -0.079 nan 8.230 nan 0.000 0.432 163 V N -0.274 119.634 119.914 -0.010 0.000 2.343 163 V HA -0.289 3.832 4.120 0.002 0.000 0.247 163 V C 2.507 178.801 176.094 0.334 0.000 1.051 163 V CA 2.215 64.629 62.300 0.190 0.000 1.036 163 V CB -1.292 30.681 31.823 0.250 0.000 0.654 163 V HN 0.579 nan 8.190 nan 0.000 0.451 164 T N 0.522 115.268 114.554 0.320 0.000 2.684 164 T HA -0.156 4.195 4.350 0.002 0.000 0.267 164 T C 1.867 176.764 174.700 0.329 0.000 1.036 164 T CA 1.633 63.945 62.100 0.354 0.000 1.148 164 T CB -0.304 68.726 68.868 0.271 0.000 0.863 164 T HN 0.306 nan 8.240 nan 0.000 0.436 165 L N 0.725 122.011 121.223 0.106 0.000 2.156 165 L HA -0.004 4.337 4.340 0.002 0.000 0.208 165 L C 2.729 179.493 176.870 -0.177 0.000 1.095 165 L CA 0.695 55.543 54.840 0.014 0.000 0.770 165 L CB -0.440 41.521 42.059 -0.164 0.000 0.914 165 L HN 0.201 nan 8.230 nan 0.000 0.439 166 S N 0.224 115.758 115.700 -0.278 0.000 2.469 166 S HA -0.112 4.359 4.470 0.002 0.000 0.238 166 S C 2.016 176.079 174.600 -0.895 0.000 0.998 166 S CA 0.996 58.889 58.200 -0.511 0.000 0.957 166 S CB -0.427 62.656 63.200 -0.194 0.000 0.764 166 S HN 0.619 nan 8.310 nan 0.000 0.514 167 G N 1.411 109.893 108.800 -0.529 0.000 2.479 167 G HA2 -0.072 3.889 3.960 0.002 0.000 0.220 167 G HA3 -0.072 3.889 3.960 0.002 0.000 0.220 167 G C 1.446 175.865 174.900 -0.802 0.000 1.115 167 G CA 0.726 45.359 45.100 -0.779 0.000 0.757 167 G HN 0.572 nan 8.290 nan 0.000 0.560 168 A N 0.368 122.863 122.820 -0.542 0.000 2.084 168 A HA -0.123 4.199 4.320 0.002 0.000 0.221 168 A C 1.722 179.048 177.584 -0.431 0.000 1.161 168 A CA 1.256 53.085 52.037 -0.346 0.000 0.653 168 A CB -0.714 18.192 19.000 -0.157 0.000 0.802 168 A HN 0.633 nan 8.150 nan 0.000 0.457 169 H N -1.291 117.307 119.070 -0.787 0.000 2.612 169 H HA 0.060 4.617 4.556 0.002 0.000 0.285 169 H C 1.685 176.696 175.328 -0.528 0.000 1.066 169 H CA 0.386 55.929 56.048 -0.842 0.000 1.180 169 H CB 0.058 29.253 29.762 -0.945 0.000 1.312 169 H HN 0.446 nan 8.280 nan 0.000 0.606 170 T N 0.483 114.783 114.554 -0.423 0.000 3.088 170 T HA 0.083 4.434 4.350 0.002 0.000 0.259 170 T C 0.644 175.259 174.700 -0.141 0.000 1.122 170 T CA 0.126 62.033 62.100 -0.321 0.000 1.095 170 T CB -0.028 68.481 68.868 -0.599 0.000 0.930 170 T HN 0.424 nan 8.240 nan 0.000 0.508 171 I N -3.460 117.068 120.570 -0.069 0.000 3.174 171 I HA 0.811 4.982 4.170 0.002 0.000 0.313 171 I C 0.353 176.516 176.117 0.077 0.000 1.155 171 I CA -0.890 60.437 61.300 0.045 0.000 0.977 171 I CB 1.711 39.785 38.000 0.124 0.000 1.248 171 I HN 0.166 nan 8.210 nan 0.000 0.453 172 G N 1.876 110.748 108.800 0.120 0.000 2.685 172 G HA2 -0.019 3.942 3.960 0.002 0.000 0.387 172 G HA3 -0.019 3.942 3.960 0.002 0.000 0.387 172 G C -1.356 173.717 174.900 0.289 0.000 1.324 172 G CA -0.568 44.635 45.100 0.172 0.000 0.878 172 G HN 0.957 nan 8.290 nan 0.000 0.527 173 Q N -1.122 118.863 119.800 0.308 0.000 2.416 173 Q HA 0.689 5.030 4.340 0.002 0.000 0.281 173 Q C -0.311 175.789 176.000 0.166 0.000 1.067 173 Q CA -0.441 55.477 55.803 0.193 0.000 0.809 173 Q CB 2.431 31.221 28.738 0.087 0.000 1.418 173 Q HN 1.667 nan 8.270 nan 0.000 0.411 174 A N 1.449 124.195 122.820 -0.123 0.000 2.374 174 A HA 0.526 4.847 4.320 0.002 0.000 0.317 174 A C -0.899 176.767 177.584 0.137 0.000 1.094 174 A CA -0.617 51.383 52.037 -0.060 0.000 0.765 174 A CB 1.344 20.058 19.000 -0.477 0.000 1.268 174 A HN 0.678 nan 8.150 nan 0.000 0.438 175 Q N 0.137 120.003 119.800 0.111 0.000 2.394 175 Q HA 0.141 4.482 4.340 0.002 0.000 0.248 175 Q C 1.227 177.131 176.000 -0.161 0.000 0.992 175 Q CA -0.054 55.771 55.803 0.036 0.000 0.888 175 Q CB 1.121 29.857 28.738 -0.003 0.000 1.257 175 Q HN 0.924 nan 8.270 nan 0.000 0.462 176 c N 1.437 119.824 118.600 -0.355 0.000 2.401 176 c HA -0.209 4.362 4.570 0.002 0.000 0.276 176 c C 2.710 176.281 174.090 -0.864 0.000 1.233 176 c CA 1.829 57.583 56.329 -0.957 0.000 1.753 176 c CB -0.855 41.404 42.510 -0.418 0.000 2.029 176 c HN 1.033 nan 8.230 nan 0.000 0.478 177 T N -0.360 113.965 114.554 -0.382 0.000 2.869 177 T HA -0.091 4.260 4.350 0.002 0.000 0.270 177 T C 1.652 176.252 174.700 -0.166 0.000 1.082 177 T CA 1.849 63.819 62.100 -0.217 0.000 1.123 177 T CB -0.403 68.406 68.868 -0.098 0.000 0.856 177 T HN 0.739 nan 8.240 nan 0.000 0.499 178 A N 0.013 122.722 122.820 -0.185 0.000 2.081 178 A HA 0.298 4.620 4.320 0.002 0.000 0.214 178 A C 1.480 179.134 177.584 0.116 0.000 1.158 178 A CA 0.752 52.803 52.037 0.022 0.000 0.724 178 A CB -0.299 18.773 19.000 0.120 0.000 0.826 178 A HN 0.761 nan 8.150 nan 0.000 0.463 179 F N -2.843 117.111 119.950 0.005 0.000 2.798 179 F HA 0.396 4.925 4.527 0.002 0.000 0.328 179 F C 1.383 177.193 175.800 0.015 0.000 1.098 179 F CA -0.175 57.827 58.000 0.004 0.000 1.172 179 F CB -0.081 38.874 39.000 -0.075 0.000 1.072 179 F HN 0.046 nan 8.300 nan 0.000 0.555 180 R N 1.428 121.806 120.500 -0.205 0.000 2.133 180 R HA -0.186 4.155 4.340 0.002 0.000 0.245 180 R C 1.457 177.879 176.300 0.203 0.000 1.137 180 R CA 2.812 58.908 56.100 -0.006 0.000 0.947 180 R CB -0.932 29.356 30.300 -0.020 0.000 0.865 180 R HN 0.337 nan 8.270 nan 0.000 0.437 181 T N 0.481 115.122 114.554 0.146 0.000 2.803 181 T HA -0.184 4.167 4.350 0.002 0.000 0.269 181 T C 1.722 176.524 174.700 0.171 0.000 1.052 181 T CA 1.647 63.840 62.100 0.155 0.000 1.136 181 T CB -0.288 68.633 68.868 0.088 0.000 0.864 181 T HN 0.398 nan 8.240 nan 0.000 0.467 182 R N 1.283 121.888 120.500 0.176 0.000 2.061 182 R HA 0.006 4.347 4.340 0.002 0.000 0.230 182 R C 2.548 178.901 176.300 0.087 0.000 1.140 182 R CA 1.446 57.648 56.100 0.169 0.000 0.940 182 R CB -0.435 29.990 30.300 0.208 0.000 0.839 182 R HN 0.573 nan 8.270 nan 0.000 0.429 183 I N -1.593 118.979 120.570 0.004 0.000 3.010 183 I HA -0.152 4.019 4.170 0.002 0.000 0.271 183 I C 0.663 176.592 176.117 -0.313 0.000 1.293 183 I CA 1.194 62.376 61.300 -0.196 0.000 1.452 183 I CB -0.168 37.634 38.000 -0.330 0.000 1.082 183 I HN 0.175 nan 8.210 nan 0.000 0.484 184 Y N 1.244 121.569 120.300 0.042 0.000 2.673 184 Y HA 0.229 4.780 4.550 0.002 0.000 0.278 184 Y C 1.577 177.494 175.900 0.028 0.000 1.127 184 Y CA 0.359 58.473 58.100 0.024 0.000 1.261 184 Y CB -0.147 38.318 38.460 0.009 0.000 1.412 184 Y HN 0.098 nan 8.280 nan 0.000 0.496 185 N N 0.084 118.904 118.700 0.200 0.000 2.238 185 N HA 0.117 4.858 4.740 0.002 0.000 0.222 185 N C -0.581 174.994 175.510 0.109 0.000 1.133 185 N CA 0.051 53.178 53.050 0.127 0.000 0.854 185 N CB 0.558 39.105 38.487 0.099 0.000 1.041 185 N HN 0.260 nan 8.380 nan 0.000 0.510 186 E N -0.322 119.944 120.200 0.110 0.000 2.256 186 E HA 0.247 4.598 4.350 0.002 0.000 0.267 186 E C 0.091 176.739 176.600 0.080 0.000 0.892 186 E CA -0.422 56.043 56.400 0.108 0.000 0.775 186 E CB 1.573 31.359 29.700 0.143 0.000 1.207 186 E HN 0.118 nan 8.360 nan 0.000 0.420 187 S N 0.750 116.493 115.700 0.073 0.000 2.499 187 S HA -0.073 4.398 4.470 0.002 0.000 0.225 187 S C 0.897 175.527 174.600 0.051 0.000 1.050 187 S CA -0.240 57.993 58.200 0.055 0.000 0.928 187 S CB -0.118 63.111 63.200 0.047 0.000 0.803 187 S HN 0.574 nan 8.310 nan 0.000 0.506 188 N N 2.675 121.408 118.700 0.054 0.000 3.167 188 N HA 0.211 4.952 4.740 0.002 0.000 0.318 188 N C -0.332 175.211 175.510 0.055 0.000 1.268 188 N CA -0.038 53.040 53.050 0.046 0.000 1.197 188 N CB -0.337 38.170 38.487 0.033 0.000 1.464 188 N HN 0.696 nan 8.380 nan 0.000 0.555 189 I N -1.009 119.597 120.570 0.060 0.000 2.841 189 I HA 0.197 4.368 4.170 0.002 0.000 0.298 189 I C -1.439 174.725 176.117 0.077 0.000 1.304 189 I CA -0.909 60.441 61.300 0.082 0.000 1.019 189 I CB 2.299 40.360 38.000 0.101 0.000 1.282 189 I HN -0.091 nan 8.210 nan 0.000 0.432 190 D N 9.068 129.524 120.400 0.094 0.000 2.412 190 D HA 0.114 4.755 4.640 0.002 0.000 0.257 190 D C -1.522 174.832 176.300 0.090 0.000 1.217 190 D CA -1.494 52.552 54.000 0.077 0.000 0.897 190 D CB 1.188 42.024 40.800 0.060 0.000 1.132 190 D HN 0.289 nan 8.370 nan 0.000 0.493 191 P HA -0.237 nan 4.420 nan 0.000 0.216 191 P C 1.070 178.383 177.300 0.023 0.000 1.153 191 P CA 1.793 64.910 63.100 0.028 0.000 0.858 191 P CB -0.205 31.508 31.700 0.022 0.000 0.789 192 T N -3.620 110.957 114.554 0.039 0.000 2.821 192 T HA -0.203 4.148 4.350 0.002 0.000 0.267 192 T C 1.927 176.662 174.700 0.059 0.000 1.046 192 T CA 0.834 62.956 62.100 0.035 0.000 1.139 192 T CB -1.428 67.461 68.868 0.034 0.000 0.871 192 T HN -0.033 nan 8.240 nan 0.000 0.454 193 Y N 2.772 123.040 120.300 -0.054 0.000 2.145 193 Y HA 0.128 4.680 4.550 0.002 0.000 0.286 193 Y C 2.739 178.589 175.900 -0.083 0.000 1.145 193 Y CA 0.648 58.705 58.100 -0.073 0.000 1.148 193 Y CB -1.107 37.303 38.460 -0.082 0.000 0.981 193 Y HN 0.260 nan 8.280 nan 0.000 0.507 194 A N 0.306 123.027 122.820 -0.165 0.000 1.865 194 A HA -0.228 4.093 4.320 0.002 0.000 0.217 194 A C 2.223 179.665 177.584 -0.237 0.000 1.191 194 A CA 2.114 53.992 52.037 -0.264 0.000 0.623 194 A CB -0.783 18.134 19.000 -0.138 0.000 0.826 194 A HN 0.374 nan 8.150 nan 0.000 0.444 195 K N 0.692 121.014 120.400 -0.130 0.000 2.059 195 K HA -0.182 4.139 4.320 0.002 0.000 0.212 195 K C 2.412 178.952 176.600 -0.100 0.000 1.050 195 K CA 2.166 58.398 56.287 -0.090 0.000 0.927 195 K CB -0.517 31.959 32.500 -0.039 0.000 0.714 195 K HN 0.674 nan 8.250 nan 0.000 0.447 196 S N -0.147 115.488 115.700 -0.109 0.000 2.368 196 S HA -0.124 4.347 4.470 0.002 0.000 0.224 196 S C 1.872 176.390 174.600 -0.136 0.000 1.029 196 S CA 1.008 59.150 58.200 -0.096 0.000 0.988 196 S CB -0.489 62.670 63.200 -0.068 0.000 0.838 196 S HN 0.118 nan 8.310 nan 0.000 0.462 197 L N 1.956 123.029 121.223 -0.250 0.000 2.191 197 L HA 0.015 4.356 4.340 0.002 0.000 0.212 197 L C 2.784 179.581 176.870 -0.123 0.000 1.103 197 L CA 1.521 56.217 54.840 -0.240 0.000 0.769 197 L CB -1.033 40.757 42.059 -0.447 0.000 0.908 197 L HN 0.413 nan 8.230 nan 0.000 0.438 198 Q N -1.453 118.244 119.800 -0.173 0.000 2.224 198 Q HA -0.130 4.211 4.340 0.002 0.000 0.203 198 Q C 2.308 178.309 176.000 0.002 0.000 0.970 198 Q CA 1.169 56.891 55.803 -0.135 0.000 0.865 198 Q CB -0.213 28.436 28.738 -0.149 0.000 0.922 198 Q HN 0.578 nan 8.270 nan 0.000 0.445 199 A N 2.977 125.788 122.820 -0.016 0.000 1.841 199 A HA -0.192 4.129 4.320 0.002 0.000 0.216 199 A C 1.634 179.228 177.584 0.018 0.000 1.199 199 A CA 1.684 53.725 52.037 0.006 0.000 0.621 199 A CB -0.684 18.312 19.000 -0.008 0.000 0.835 199 A HN 0.561 nan 8.150 nan 0.000 0.445 200 N N -1.206 117.502 118.700 0.015 0.000 2.346 200 N HA 0.075 4.816 4.740 0.002 0.000 0.225 200 N C -0.214 175.322 175.510 0.045 0.000 1.144 200 N CA 0.617 53.683 53.050 0.027 0.000 0.837 200 N CB 0.164 38.665 38.487 0.024 0.000 1.069 200 N HN 0.368 nan 8.380 nan 0.000 0.487 201 c N 1.164 119.793 118.600 0.048 0.000 3.430 201 c HA 0.379 4.951 4.570 0.002 0.000 0.268 201 c C -2.916 171.230 174.090 0.094 0.000 1.101 201 c CA -1.517 54.828 56.329 0.028 0.000 1.286 201 c CB -0.449 42.086 42.510 0.041 0.000 1.795 201 c HN 0.138 nan 8.230 nan 0.000 0.569 202 P HA 0.084 nan 4.420 nan 0.000 0.267 202 P C 0.908 178.262 177.300 0.089 0.000 1.200 202 P CA 0.527 63.688 63.100 0.101 0.000 0.772 202 P CB 0.869 32.584 31.700 0.025 0.000 0.855 203 S N 0.470 116.150 115.700 -0.034 0.000 2.474 203 S HA -0.006 4.465 4.470 0.002 0.000 0.235 203 S C 0.634 175.119 174.600 -0.192 0.000 0.997 203 S CA 0.501 58.483 58.200 -0.362 0.000 0.949 203 S CB -0.388 62.275 63.200 -0.894 0.000 0.766 203 S HN 0.253 nan 8.310 nan 0.000 0.517 204 V N 1.889 121.735 119.914 -0.114 0.000 2.376 204 V HA 0.729 4.850 4.120 0.002 0.000 0.287 204 V C 0.734 176.797 176.094 -0.051 0.000 1.015 204 V CA -0.173 62.078 62.300 -0.082 0.000 0.834 204 V CB 0.092 31.869 31.823 -0.076 0.000 1.001 204 V HN 0.702 nan 8.190 nan 0.000 0.428 205 G N 3.551 112.322 108.800 -0.048 0.000 2.750 205 G HA2 0.316 4.277 3.960 0.002 0.000 0.228 205 G HA3 0.316 4.277 3.960 0.002 0.000 0.228 205 G C 0.765 175.644 174.900 -0.035 0.000 1.367 205 G CA -0.129 44.949 45.100 -0.036 0.000 0.871 205 G HN 2.326 nan 8.290 nan 0.000 0.560 206 G N -1.186 107.597 108.800 -0.028 0.000 2.198 206 G HA2 -0.195 3.767 3.960 0.002 0.000 0.260 206 G HA3 -0.195 3.767 3.960 0.002 0.000 0.260 206 G C 0.889 175.761 174.900 -0.047 0.000 1.025 206 G CA 1.239 46.323 45.100 -0.027 0.000 0.769 206 G HN 1.283 nan 8.290 nan 0.000 0.507 207 D N 0.160 120.528 120.400 -0.053 0.000 2.133 207 D HA -0.132 4.509 4.640 0.002 0.000 0.195 207 D C 2.360 178.620 176.300 -0.067 0.000 0.997 207 D CA 1.888 55.843 54.000 -0.074 0.000 0.840 207 D CB -0.386 40.383 40.800 -0.052 0.000 0.947 207 D HN 0.478 nan 8.370 nan 0.000 0.452 208 T N 1.444 115.977 114.554 -0.034 0.000 2.833 208 T HA -0.092 4.259 4.350 0.002 0.000 0.269 208 T C 0.743 175.438 174.700 -0.008 0.000 1.054 208 T CA 0.139 62.231 62.100 -0.014 0.000 1.135 208 T CB -0.271 68.596 68.868 -0.001 0.000 0.869 208 T HN 0.098 nan 8.240 nan 0.000 0.466 209 N N 2.428 121.120 118.700 -0.014 0.000 2.236 209 N HA 0.013 4.754 4.740 0.002 0.000 0.274 209 N C -0.454 175.079 175.510 0.039 0.000 1.339 209 N CA 0.465 53.520 53.050 0.008 0.000 0.845 209 N CB 0.026 38.516 38.487 0.004 0.000 1.091 209 N HN 0.415 nan 8.380 nan 0.000 0.489 210 L N 1.350 122.606 121.223 0.056 0.000 2.360 210 L HA 0.432 4.773 4.340 0.002 0.000 0.271 210 L C 0.534 177.454 176.870 0.083 0.000 1.057 210 L CA -0.369 54.519 54.840 0.080 0.000 0.803 210 L CB 1.146 43.237 42.059 0.053 0.000 1.207 210 L HN 0.350 nan 8.230 nan 0.000 0.445 211 S N 1.063 116.800 115.700 0.061 0.000 2.540 211 S HA 0.472 4.943 4.470 0.002 0.000 0.275 211 S C -2.649 171.864 174.600 -0.146 0.000 1.123 211 S CA -1.034 57.136 58.200 -0.050 0.000 0.907 211 S CB 2.412 65.539 63.200 -0.122 0.000 1.081 211 S HN 0.288 nan 8.310 nan 0.000 0.476 212 P HA 0.221 nan 4.420 nan 0.000 0.269 212 P C 0.044 177.278 177.300 -0.110 0.000 1.209 212 P CA -0.130 62.942 63.100 -0.046 0.000 0.776 212 P CB 0.288 31.986 31.700 -0.004 0.000 0.876 213 F N 0.174 120.076 119.950 -0.081 0.000 2.187 213 F HA -0.030 4.498 4.527 0.001 0.000 0.295 213 F C 1.238 177.005 175.800 -0.055 0.000 1.091 213 F CA 1.517 59.458 58.000 -0.098 0.000 1.308 213 F CB 0.126 39.059 39.000 -0.111 0.000 1.030 213 F HN 0.221 nan 8.300 nan 0.000 0.487 214 D N 0.048 120.534 120.400 0.144 0.000 2.460 214 D HA 0.090 4.731 4.640 0.002 0.000 0.232 214 D C 0.922 177.217 176.300 -0.009 0.000 1.079 214 D CA 0.028 54.049 54.000 0.035 0.000 0.864 214 D CB 1.463 42.265 40.800 0.004 0.000 1.048 214 D HN 0.019 nan 8.370 nan 0.000 0.523 215 V N 3.782 123.669 119.914 -0.044 0.000 2.594 215 V HA -0.180 3.941 4.120 0.002 0.000 0.253 215 V C 1.654 177.718 176.094 -0.050 0.000 1.069 215 V CA 2.426 64.707 62.300 -0.031 0.000 1.082 215 V CB -0.180 31.630 31.823 -0.022 0.000 0.680 215 V HN 0.653 nan 8.190 nan 0.000 0.469 216 T N -0.296 114.210 114.554 -0.081 0.000 2.809 216 T HA -0.034 4.317 4.350 0.002 0.000 0.260 216 T C 1.001 175.673 174.700 -0.047 0.000 1.039 216 T CA 1.436 63.492 62.100 -0.073 0.000 1.141 216 T CB -0.270 68.539 68.868 -0.099 0.000 0.869 216 T HN 0.679 nan 8.240 nan 0.000 0.437 217 T N -0.276 114.251 114.554 -0.045 0.000 3.209 217 T HA 0.327 4.678 4.350 0.002 0.000 0.366 217 T C -2.277 172.415 174.700 -0.013 0.000 1.293 217 T CA -1.578 60.506 62.100 -0.027 0.000 1.417 217 T CB 1.821 70.669 68.868 -0.033 0.000 1.013 217 T HN -0.041 nan 8.240 nan 0.000 0.572 218 P HA -0.112 nan 4.420 nan 0.000 0.216 218 P C 0.372 177.696 177.300 0.039 0.000 1.153 218 P CA 1.234 64.349 63.100 0.026 0.000 0.858 218 P CB 0.133 31.848 31.700 0.025 0.000 0.789 219 N N -0.361 118.360 118.700 0.036 0.000 2.535 219 N HA 0.139 4.880 4.740 0.002 0.000 0.294 219 N C -0.126 175.419 175.510 0.059 0.000 1.408 219 N CA -0.010 53.071 53.050 0.051 0.000 0.927 219 N CB 1.069 39.583 38.487 0.045 0.000 1.276 219 N HN 0.264 nan 8.380 nan 0.000 0.505 220 K N 0.532 120.964 120.400 0.054 0.000 2.507 220 K HA 0.253 4.574 4.320 0.002 0.000 0.251 220 K C -1.412 175.237 176.600 0.082 0.000 0.943 220 K CA -0.567 55.764 56.287 0.074 0.000 0.794 220 K CB 1.495 34.020 32.500 0.043 0.000 1.188 220 K HN -0.160 nan 8.250 nan 0.000 0.428 221 F N 5.643 125.600 119.950 0.010 0.000 2.468 221 F HA 0.141 4.669 4.527 0.002 0.000 0.356 221 F C -0.280 175.562 175.800 0.071 0.000 1.167 221 F CA 0.607 58.616 58.000 0.016 0.000 1.135 221 F CB 0.130 39.132 39.000 0.003 0.000 1.197 221 F HN 0.644 nan 8.300 nan 0.000 0.569 222 D N 2.241 122.518 120.400 -0.206 0.000 2.812 222 D HA 0.135 4.776 4.640 0.002 0.000 0.318 222 D C -0.036 176.120 176.300 -0.240 0.000 1.234 222 D CA -0.751 53.218 54.000 -0.051 0.000 0.989 222 D CB 0.131 40.919 40.800 -0.020 0.000 1.442 222 D HN 0.233 nan 8.370 nan 0.000 0.537 223 N N -0.254 118.334 118.700 -0.186 0.000 2.398 223 N HA 0.047 4.788 4.740 0.002 0.000 0.188 223 N C 1.359 176.747 175.510 -0.203 0.000 1.122 223 N CA 0.514 53.345 53.050 -0.364 0.000 0.866 223 N CB -0.358 38.039 38.487 -0.150 0.000 0.970 223 N HN 0.486 nan 8.380 nan 0.000 0.462 224 A N 0.522 123.226 122.820 -0.193 0.000 2.084 224 A HA -0.231 4.090 4.320 0.002 0.000 0.221 224 A C 1.898 179.348 177.584 -0.222 0.000 1.161 224 A CA 0.975 52.911 52.037 -0.168 0.000 0.653 224 A CB -1.062 17.856 19.000 -0.137 0.000 0.802 224 A HN 0.453 nan 8.150 nan 0.000 0.457 225 Y N -0.444 119.568 120.300 -0.480 0.000 2.128 225 Y HA -0.299 4.252 4.550 0.002 0.000 0.284 225 Y C 1.985 177.523 175.900 -0.603 0.000 1.154 225 Y CA 2.074 59.818 58.100 -0.593 0.000 1.149 225 Y CB -0.577 37.358 38.460 -0.876 0.000 0.976 225 Y HN 0.407 nan 8.280 nan 0.000 0.505 226 Y N -0.309 119.775 120.300 -0.359 0.000 2.293 226 Y HA -0.156 4.395 4.550 0.002 0.000 0.291 226 Y C 2.393 178.053 175.900 -0.401 0.000 1.137 226 Y CA 1.433 59.298 58.100 -0.390 0.000 1.202 226 Y CB -0.611 37.723 38.460 -0.209 0.000 0.990 226 Y HN 0.123 nan 8.280 nan 0.000 0.537 227 I N -0.078 120.365 120.570 -0.212 0.000 2.252 227 I HA -0.298 3.873 4.170 0.002 0.000 0.245 227 I C 1.895 177.826 176.117 -0.311 0.000 1.102 227 I CA 1.116 62.275 61.300 -0.234 0.000 1.385 227 I CB -0.404 37.493 38.000 -0.172 0.000 1.064 227 I HN 0.251 nan 8.210 nan 0.000 0.414 228 N N 0.947 119.438 118.700 -0.349 0.000 2.084 228 N HA -0.157 4.584 4.740 0.002 0.000 0.190 228 N C 1.857 177.121 175.510 -0.409 0.000 1.030 228 N CA 1.311 54.132 53.050 -0.382 0.000 0.849 228 N CB -0.495 37.755 38.487 -0.395 0.000 1.012 228 N HN 0.138 nan 8.380 nan 0.000 0.423 229 L N 1.779 122.707 121.223 -0.493 0.000 2.013 229 L HA -0.156 4.186 4.340 0.002 0.000 0.212 229 L C 2.380 178.972 176.870 -0.464 0.000 1.073 229 L CA 1.530 56.113 54.840 -0.429 0.000 0.753 229 L CB -0.681 41.098 42.059 -0.466 0.000 0.890 229 L HN 0.162 nan 8.230 nan 0.000 0.432 230 R N -0.551 119.511 120.500 -0.730 0.000 2.091 230 R HA -0.110 4.231 4.340 0.002 0.000 0.238 230 R C 1.307 177.371 176.300 -0.393 0.000 1.136 230 R CA 1.316 56.813 56.100 -1.005 0.000 0.959 230 R CB -0.473 29.367 30.300 -0.767 0.000 0.856 230 R HN 0.480 nan 8.270 nan 0.000 0.437 231 N N 1.498 120.022 118.700 -0.294 0.000 2.413 231 N HA -0.004 4.737 4.740 0.002 0.000 0.207 231 N C -0.466 174.952 175.510 -0.153 0.000 1.206 231 N CA 0.214 53.153 53.050 -0.185 0.000 0.832 231 N CB 0.368 38.736 38.487 -0.199 0.000 1.037 231 N HN 0.164 nan 8.380 nan 0.000 0.467 232 K N 0.315 120.646 120.400 -0.115 0.000 3.012 232 K HA -0.193 4.128 4.320 0.002 0.000 0.259 232 K C -0.273 176.256 176.600 -0.118 0.000 0.989 232 K CA 0.730 56.984 56.287 -0.055 0.000 0.728 232 K CB -0.963 31.548 32.500 0.019 0.000 1.260 232 K HN 0.293 nan 8.250 nan 0.000 0.480 233 K N 0.640 120.866 120.400 -0.290 0.000 2.981 233 K HA 0.120 4.442 4.320 0.002 0.000 0.213 233 K C 0.609 176.936 176.600 -0.456 0.000 1.154 233 K CA 0.025 55.935 56.287 -0.628 0.000 1.111 233 K CB 1.110 33.050 32.500 -0.934 0.000 0.975 233 K HN 0.301 nan 8.250 nan 0.000 0.462 234 G N 0.599 109.312 108.800 -0.145 0.000 2.395 234 G HA2 0.135 4.096 3.960 0.002 0.000 0.283 234 G HA3 0.135 4.096 3.960 0.002 0.000 0.283 234 G C 0.745 175.701 174.900 0.093 0.000 1.178 234 G CA -0.568 44.495 45.100 -0.061 0.000 0.837 234 G HN 0.215 nan 8.290 nan 0.000 0.518 235 L N 1.408 122.661 121.223 0.049 0.000 2.007 235 L HA 0.199 4.540 4.340 0.002 0.000 0.205 235 L C 1.207 178.043 176.870 -0.057 0.000 1.073 235 L CA 0.918 55.679 54.840 -0.131 0.000 0.744 235 L CB -0.209 41.593 42.059 -0.429 0.000 0.898 235 L HN 0.344 nan 8.230 nan 0.000 0.435 236 L N -1.448 119.816 121.223 0.069 0.000 2.439 236 L HA 0.042 4.383 4.340 0.002 0.000 0.259 236 L C 1.606 178.611 176.870 0.226 0.000 1.129 236 L CA -0.311 54.644 54.840 0.191 0.000 0.803 236 L CB 0.519 42.730 42.059 0.253 0.000 1.161 236 L HN 0.217 nan 8.230 nan 0.000 0.462 237 H N 1.193 120.373 119.070 0.182 0.000 2.321 237 H HA -0.155 4.403 4.556 0.002 0.000 0.300 237 H C 1.966 177.400 175.328 0.175 0.000 1.087 237 H CA 2.184 58.339 56.048 0.178 0.000 1.319 237 H CB 0.318 30.210 29.762 0.216 0.000 1.379 237 H HN 0.800 nan 8.280 nan 0.000 0.501 238 S N 0.185 116.056 115.700 0.284 0.000 2.419 238 S HA -0.136 4.335 4.470 0.002 0.000 0.235 238 S C 1.620 176.316 174.600 0.161 0.000 1.019 238 S CA 1.398 59.728 58.200 0.217 0.000 0.982 238 S CB -0.071 63.273 63.200 0.240 0.000 0.789 238 S HN 0.408 nan 8.310 nan 0.000 0.490 239 D N 1.308 121.822 120.400 0.189 0.000 2.103 239 D HA -0.044 4.597 4.640 0.002 0.000 0.199 239 D C 2.110 178.440 176.300 0.050 0.000 0.978 239 D CA 1.229 55.347 54.000 0.197 0.000 0.829 239 D CB -0.447 40.503 40.800 0.250 0.000 0.981 239 D HN 0.409 nan 8.370 nan 0.000 0.464 240 Q N 0.490 120.296 119.800 0.009 0.000 2.369 240 Q HA -0.049 4.292 4.340 0.002 0.000 0.206 240 Q C 1.756 177.740 176.000 -0.026 0.000 0.963 240 Q CA 0.716 56.511 55.803 -0.014 0.000 0.894 240 Q CB -0.041 28.690 28.738 -0.012 0.000 0.965 240 Q HN 0.116 nan 8.270 nan 0.000 0.475 241 Q N -0.447 119.310 119.800 -0.071 0.000 2.364 241 Q HA -0.074 4.267 4.340 0.002 0.000 0.209 241 Q C 1.494 177.498 176.000 0.007 0.000 0.977 241 Q CA 0.795 56.558 55.803 -0.067 0.000 0.885 241 Q CB 0.101 28.800 28.738 -0.065 0.000 0.941 241 Q HN 0.470 nan 8.270 nan 0.000 0.464 242 L N -1.677 119.576 121.223 0.050 0.000 2.341 242 L HA 0.058 4.399 4.340 0.002 0.000 0.214 242 L C 0.559 177.515 176.870 0.142 0.000 1.115 242 L CA 0.203 55.098 54.840 0.093 0.000 0.820 242 L CB 0.145 42.284 42.059 0.133 0.000 0.944 242 L HN 0.002 nan 8.230 nan 0.000 0.452 243 F N 1.226 121.151 119.950 -0.042 0.000 2.691 243 F HA 0.377 4.905 4.527 0.002 0.000 0.371 243 F C -0.086 175.686 175.800 -0.047 0.000 1.159 243 F CA -0.569 57.403 58.000 -0.046 0.000 1.174 243 F CB 0.370 39.329 39.000 -0.068 0.000 1.419 243 F HN -0.124 nan 8.300 nan 0.000 0.514 244 N N 3.222 121.727 118.700 -0.325 0.000 2.679 244 N HA 0.166 4.907 4.740 0.002 0.000 0.240 244 N C 0.549 175.912 175.510 -0.244 0.000 1.537 244 N CA 0.432 53.331 53.050 -0.252 0.000 0.793 244 N CB 0.805 39.229 38.487 -0.105 0.000 1.391 244 N HN 0.821 nan 8.380 nan 0.000 0.524 245 G N 0.605 109.189 108.800 -0.361 0.000 2.203 245 G HA2 -0.287 3.674 3.960 0.002 0.000 0.263 245 G HA3 -0.287 3.674 3.960 0.002 0.000 0.263 245 G C 0.284 175.089 174.900 -0.158 0.000 1.012 245 G CA 1.130 46.087 45.100 -0.238 0.000 0.749 245 G HN 0.486 nan 8.290 nan 0.000 0.512 246 V N -3.468 116.351 119.914 -0.159 0.000 3.284 246 V HA 0.870 4.991 4.120 0.002 0.000 0.309 246 V C 1.722 177.774 176.094 -0.070 0.000 1.190 246 V CA 0.615 62.863 62.300 -0.087 0.000 1.038 246 V CB 0.976 32.766 31.823 -0.055 0.000 1.198 246 V HN 0.796 nan 8.190 nan 0.000 0.465 247 S N 0.006 115.685 115.700 -0.035 0.000 2.400 247 S HA -0.203 4.268 4.470 0.002 0.000 0.232 247 S C 1.603 176.195 174.600 -0.012 0.000 1.025 247 S CA 1.807 59.994 58.200 -0.021 0.000 0.993 247 S CB -1.373 61.823 63.200 -0.007 0.000 0.808 247 S HN 1.283 nan 8.310 nan 0.000 0.478 248 T N -0.763 113.792 114.554 0.002 0.000 3.118 248 T HA 0.083 4.434 4.350 0.002 0.000 0.260 248 T C 0.882 175.620 174.700 0.062 0.000 1.139 248 T CA 0.817 62.936 62.100 0.031 0.000 1.085 248 T CB -0.467 68.434 68.868 0.056 0.000 0.934 248 T HN 0.241 nan 8.240 nan 0.000 0.518 249 D N 2.516 122.933 120.400 0.029 0.000 2.123 249 D HA -0.137 4.504 4.640 0.002 0.000 0.196 249 D C 2.492 178.886 176.300 0.157 0.000 0.992 249 D CA 1.834 55.892 54.000 0.096 0.000 0.833 249 D CB -0.375 40.321 40.800 -0.173 0.000 0.954 249 D HN 0.613 nan 8.370 nan 0.000 0.455 250 S N 0.030 115.754 115.700 0.041 0.000 2.356 250 S HA -0.262 4.209 4.470 0.002 0.000 0.223 250 S C 2.009 176.571 174.600 -0.064 0.000 1.032 250 S CA 1.198 59.399 58.200 0.001 0.000 1.005 250 S CB -0.537 62.644 63.200 -0.031 0.000 0.867 250 S HN 0.065 nan 8.310 nan 0.000 0.449 251 Q N 1.445 121.183 119.800 -0.104 0.000 2.135 251 Q HA -0.029 4.312 4.340 0.002 0.000 0.204 251 Q C 2.105 177.914 176.000 -0.319 0.000 0.981 251 Q CA 1.820 57.453 55.803 -0.282 0.000 0.856 251 Q CB -0.974 27.631 28.738 -0.220 0.000 0.902 251 Q HN 0.501 nan 8.270 nan 0.000 0.425 252 V N -0.222 119.670 119.914 -0.036 0.000 2.295 252 V HA -0.278 3.843 4.120 0.002 0.000 0.246 252 V C 2.134 178.202 176.094 -0.044 0.000 1.049 252 V CA 2.228 64.576 62.300 0.080 0.000 1.024 252 V CB -1.044 30.925 31.823 0.244 0.000 0.648 252 V HN 0.424 nan 8.190 nan 0.000 0.447 253 T N 0.319 114.856 114.554 -0.028 0.000 2.821 253 T HA -0.102 4.249 4.350 0.002 0.000 0.267 253 T C 2.070 176.712 174.700 -0.096 0.000 1.046 253 T CA 1.449 63.514 62.100 -0.058 0.000 1.139 253 T CB -0.391 68.490 68.868 0.023 0.000 0.871 253 T HN 0.566 nan 8.240 nan 0.000 0.454 254 A N 0.762 123.485 122.820 -0.163 0.000 1.877 254 A HA -0.092 4.229 4.320 0.002 0.000 0.216 254 A C 2.055 179.551 177.584 -0.147 0.000 1.186 254 A CA 1.352 53.273 52.037 -0.193 0.000 0.620 254 A CB -0.978 17.834 19.000 -0.314 0.000 0.822 254 A HN 0.478 nan 8.150 nan 0.000 0.443 255 Y N 1.384 121.529 120.300 -0.258 0.000 2.242 255 Y HA -0.166 4.385 4.550 0.002 0.000 0.291 255 Y C 3.145 178.893 175.900 -0.253 0.000 1.137 255 Y CA 0.910 58.778 58.100 -0.388 0.000 1.181 255 Y CB -0.911 36.902 38.460 -1.079 0.000 0.989 255 Y HN 0.496 nan 8.280 nan 0.000 0.527 256 S N -0.472 115.214 115.700 -0.024 0.000 2.423 256 S HA -0.138 4.333 4.470 0.002 0.000 0.231 256 S C 1.599 176.186 174.600 -0.022 0.000 1.014 256 S CA 1.284 59.475 58.200 -0.014 0.000 0.965 256 S CB -0.347 62.817 63.200 -0.060 0.000 0.785 256 S HN 0.453 nan 8.310 nan 0.000 0.495 257 N N 1.686 120.374 118.700 -0.020 0.000 2.405 257 N HA 0.105 4.846 4.740 0.002 0.000 0.175 257 N C -0.222 175.296 175.510 0.015 0.000 1.051 257 N CA 0.332 53.375 53.050 -0.011 0.000 0.899 257 N CB -0.073 38.402 38.487 -0.021 0.000 1.000 257 N HN 0.366 nan 8.380 nan 0.000 0.451 258 N N 0.354 119.079 118.700 0.043 0.000 2.577 258 N HA 0.276 5.017 4.740 0.002 0.000 0.275 258 N C 0.082 175.669 175.510 0.128 0.000 1.091 258 N CA -0.173 52.922 53.050 0.075 0.000 0.843 258 N CB 1.502 40.034 38.487 0.074 0.000 1.295 258 N HN -0.079 nan 8.380 nan 0.000 0.530 259 A N 2.895 125.783 122.820 0.113 0.000 1.930 259 A HA -0.006 4.315 4.320 0.002 0.000 0.217 259 A C 2.043 179.747 177.584 0.199 0.000 1.175 259 A CA 1.850 53.984 52.037 0.162 0.000 0.627 259 A CB -0.453 18.621 19.000 0.123 0.000 0.815 259 A HN 0.660 nan 8.150 nan 0.000 0.443 260 A N 0.026 122.930 122.820 0.141 0.000 1.908 260 A HA -0.141 4.180 4.320 0.002 0.000 0.218 260 A C 2.430 180.092 177.584 0.131 0.000 1.181 260 A CA 2.600 54.709 52.037 0.120 0.000 0.627 260 A CB -1.500 17.554 19.000 0.089 0.000 0.818 260 A HN 0.744 nan 8.150 nan 0.000 0.445 261 T N -2.762 111.893 114.554 0.167 0.000 2.833 261 T HA -0.169 4.182 4.350 0.002 0.000 0.269 261 T C 1.663 176.508 174.700 0.241 0.000 1.054 261 T CA 1.457 63.683 62.100 0.210 0.000 1.135 261 T CB -0.491 68.525 68.868 0.247 0.000 0.869 261 T HN 0.388 nan 8.240 nan 0.000 0.466 262 F N 3.198 123.150 119.950 0.003 0.000 2.060 262 F HA 0.038 4.566 4.527 0.002 0.000 0.295 262 F C 1.868 177.633 175.800 -0.059 0.000 1.120 262 F CA 1.122 58.922 58.000 -0.333 0.000 1.205 262 F CB -1.014 37.741 39.000 -0.408 0.000 0.986 262 F HN 0.108 nan 8.300 nan 0.000 0.470 263 N N -0.444 118.129 118.700 -0.212 0.000 2.060 263 N HA -0.215 4.526 4.740 0.002 0.000 0.195 263 N C 1.694 177.164 175.510 -0.066 0.000 1.028 263 N CA 2.591 55.538 53.050 -0.171 0.000 0.861 263 N CB -0.571 37.944 38.487 0.047 0.000 1.029 263 N HN 0.319 nan 8.380 nan 0.000 0.428 264 T N 0.634 115.185 114.554 -0.004 0.000 2.643 264 T HA -0.123 4.228 4.350 0.002 0.000 0.264 264 T C 1.102 175.795 174.700 -0.012 0.000 1.045 264 T CA 1.442 63.556 62.100 0.024 0.000 1.155 264 T CB -0.474 68.425 68.868 0.053 0.000 0.863 264 T HN 0.203 nan 8.240 nan 0.000 0.420 265 D N 0.413 120.814 120.400 0.002 0.000 2.149 265 D HA -0.050 4.591 4.640 0.002 0.000 0.198 265 D C 1.649 177.906 176.300 -0.073 0.000 0.990 265 D CA 0.644 54.653 54.000 0.016 0.000 0.839 265 D CB -0.462 40.428 40.800 0.150 0.000 0.948 265 D HN 0.290 nan 8.370 nan 0.000 0.460 266 F N 1.315 121.063 119.950 -0.336 0.000 2.102 266 F HA -0.035 4.493 4.527 0.002 0.000 0.298 266 F C 2.313 177.810 175.800 -0.504 0.000 1.105 266 F CA 1.824 59.577 58.000 -0.412 0.000 1.239 266 F CB -0.581 38.062 39.000 -0.594 0.000 0.991 266 F HN -0.016 nan 8.300 nan 0.000 0.474 267 G N 0.287 108.833 108.800 -0.424 0.000 2.446 267 G HA2 -0.334 3.627 3.960 0.002 0.000 0.217 267 G HA3 -0.334 3.627 3.960 0.002 0.000 0.217 267 G C 1.627 176.116 174.900 -0.685 0.000 1.168 267 G CA 1.058 45.734 45.100 -0.706 0.000 0.771 267 G HN 0.340 nan 8.290 nan 0.000 0.551 268 N N 1.188 119.689 118.700 -0.333 0.000 2.120 268 N HA -0.089 4.652 4.740 0.002 0.000 0.188 268 N C 2.510 177.872 175.510 -0.247 0.000 1.024 268 N CA 1.312 54.233 53.050 -0.215 0.000 0.852 268 N CB -0.439 37.994 38.487 -0.091 0.000 1.003 268 N HN 0.322 nan 8.380 nan 0.000 0.424 269 A N 0.953 123.591 122.820 -0.303 0.000 1.930 269 A HA -0.055 4.266 4.320 0.002 0.000 0.217 269 A C 2.210 179.596 177.584 -0.329 0.000 1.175 269 A CA 1.044 52.956 52.037 -0.207 0.000 0.627 269 A CB -0.227 18.649 19.000 -0.207 0.000 0.815 269 A HN 0.093 nan 8.150 nan 0.000 0.443 270 M N -0.456 118.696 119.600 -0.746 0.000 2.132 270 M HA 0.016 4.497 4.480 0.002 0.000 0.263 270 M C 2.103 178.198 176.300 -0.342 0.000 1.065 270 M CA 1.159 56.026 55.300 -0.721 0.000 1.122 270 M CB -1.140 30.640 32.600 -1.365 0.000 1.365 270 M HN 0.417 nan 8.290 nan 0.000 0.411 271 I N -0.221 120.126 120.570 -0.371 0.000 2.286 271 I HA -0.325 3.846 4.170 0.002 0.000 0.248 271 I C 2.522 178.625 176.117 -0.024 0.000 1.115 271 I CA 1.193 62.435 61.300 -0.098 0.000 1.392 271 I CB -0.405 37.553 38.000 -0.070 0.000 1.065 271 I HN 0.323 nan 8.210 nan 0.000 0.418 272 K N 0.975 121.351 120.400 -0.040 0.000 2.057 272 K HA -0.207 4.114 4.320 0.002 0.000 0.207 272 K C 2.289 178.943 176.600 0.089 0.000 1.049 272 K CA 1.442 57.728 56.287 -0.002 0.000 0.931 272 K CB -0.064 32.433 32.500 -0.005 0.000 0.714 272 K HN 0.187 nan 8.250 nan 0.000 0.440 273 M N -0.056 119.667 119.600 0.206 0.000 2.175 273 M HA -0.072 4.409 4.480 0.002 0.000 0.264 273 M C 1.803 178.201 176.300 0.162 0.000 1.063 273 M CA 1.827 57.306 55.300 0.297 0.000 1.119 273 M CB -0.199 32.499 32.600 0.162 0.000 1.377 273 M HN 0.319 nan 8.290 nan 0.000 0.415 274 G N -0.043 108.847 108.800 0.151 0.000 2.535 274 G HA2 -0.196 3.765 3.960 0.002 0.000 0.218 274 G HA3 -0.196 3.765 3.960 0.002 0.000 0.218 274 G C 0.806 175.785 174.900 0.131 0.000 1.122 274 G CA 0.776 46.009 45.100 0.221 0.000 0.769 274 G HN 0.628 nan 8.290 nan 0.000 0.549 275 N N -0.411 118.336 118.700 0.078 0.000 2.268 275 N HA 0.243 4.984 4.740 0.002 0.000 0.204 275 N C -0.145 175.373 175.510 0.014 0.000 1.124 275 N CA -0.413 52.655 53.050 0.030 0.000 0.838 275 N CB 0.401 38.886 38.487 -0.003 0.000 0.994 275 N HN 0.181 nan 8.380 nan 0.000 0.489 276 L N 1.710 122.959 121.223 0.043 0.000 2.433 276 L HA 0.079 4.420 4.340 0.002 0.000 0.275 276 L C 0.195 177.070 176.870 0.009 0.000 1.128 276 L CA -0.133 54.716 54.840 0.016 0.000 0.875 276 L CB 0.451 42.541 42.059 0.052 0.000 1.171 276 L HN 0.148 nan 8.230 nan 0.000 0.463 277 S N 3.189 118.879 115.700 -0.017 0.000 3.247 277 S HA -0.125 4.346 4.470 0.002 0.000 0.341 277 S C -1.965 172.635 174.600 0.000 0.000 0.924 277 S CA -0.255 57.937 58.200 -0.014 0.000 1.323 277 S CB -1.583 61.604 63.200 -0.021 0.000 0.918 277 S HN 0.519 nan 8.310 nan 0.000 0.523 278 P HA 0.457 nan 4.420 nan 0.000 0.279 278 P C -0.323 176.971 177.300 -0.010 0.000 1.252 278 P CA -0.732 62.367 63.100 -0.002 0.000 0.811 278 P CB 0.822 32.516 31.700 -0.012 0.000 1.035 279 L N 1.969 123.185 121.223 -0.010 0.000 2.282 279 L HA 0.457 4.798 4.340 0.002 0.000 0.288 279 L C 1.140 177.994 176.870 -0.027 0.000 1.033 279 L CA -0.091 54.742 54.840 -0.010 0.000 0.807 279 L CB 1.466 43.524 42.059 -0.002 0.000 1.209 279 L HN 0.566 nan 8.230 nan 0.000 0.423 280 T N -1.062 113.479 114.554 -0.022 0.000 2.604 280 T HA 0.778 5.129 4.350 0.002 0.000 0.267 280 T C 0.618 175.319 174.700 0.003 0.000 0.923 280 T CA -0.094 61.988 62.100 -0.031 0.000 1.077 280 T CB 1.325 70.170 68.868 -0.038 0.000 1.392 280 T HN 0.809 nan 8.240 nan 0.000 0.531 281 G N 1.152 109.968 108.800 0.026 0.000 2.629 281 G HA2 -0.343 3.618 3.960 0.002 0.000 0.313 281 G HA3 -0.343 3.618 3.960 0.002 0.000 0.313 281 G C 0.944 175.873 174.900 0.050 0.000 1.217 281 G CA 2.154 47.281 45.100 0.046 0.000 0.994 281 G HN 1.958 nan 8.290 nan 0.000 0.549 282 T N -1.304 113.270 114.554 0.035 0.000 3.054 282 T HA 0.544 4.895 4.350 0.002 0.000 0.255 282 T C 1.135 175.850 174.700 0.024 0.000 1.035 282 T CA 1.062 63.182 62.100 0.033 0.000 0.941 282 T CB -0.027 68.858 68.868 0.027 0.000 1.026 282 T HN 1.619 nan 8.240 nan 0.000 0.533 283 S N 0.743 116.453 115.700 0.018 0.000 2.592 283 S HA 0.650 5.121 4.470 0.002 0.000 0.271 283 S C 1.105 175.712 174.600 0.011 0.000 1.326 283 S CA -0.077 58.130 58.200 0.012 0.000 1.024 283 S CB 0.567 63.772 63.200 0.008 0.000 0.921 283 S HN 1.269 nan 8.310 nan 0.000 0.527 284 G N 1.353 110.158 108.800 0.008 0.000 2.512 284 G HA2 0.017 3.978 3.960 0.002 0.000 0.240 284 G HA3 0.017 3.978 3.960 0.002 0.000 0.240 284 G C -0.686 174.220 174.900 0.010 0.000 1.246 284 G CA 0.186 45.290 45.100 0.007 0.000 0.919 284 G HN 1.690 nan 8.290 nan 0.000 0.577 285 Q N -1.962 117.846 119.800 0.013 0.000 2.756 285 Q HA 0.630 4.971 4.340 0.002 0.000 0.295 285 Q C -1.291 174.724 176.000 0.026 0.000 0.903 285 Q CA -1.186 54.628 55.803 0.017 0.000 0.768 285 Q CB 1.131 29.872 28.738 0.005 0.000 1.472 285 Q HN 0.807 nan 8.270 nan 0.000 0.416 286 I N 2.246 122.836 120.570 0.033 0.000 2.310 286 I HA 0.326 4.497 4.170 0.002 0.000 0.287 286 I C 0.130 176.259 176.117 0.021 0.000 1.073 286 I CA -0.292 61.032 61.300 0.040 0.000 1.216 286 I CB 0.279 38.316 38.000 0.061 0.000 1.415 286 I HN 0.562 nan 8.210 nan 0.000 0.480 287 R N 3.175 123.682 120.500 0.012 0.000 2.623 287 R HA 0.090 4.431 4.340 0.002 0.000 0.271 287 R C 1.344 177.645 176.300 0.002 0.000 1.043 287 R CA 0.247 56.348 56.100 0.001 0.000 1.083 287 R CB 0.665 30.964 30.300 -0.001 0.000 0.974 287 R HN 0.648 nan 8.270 nan 0.000 0.436 288 T N -1.934 112.619 114.554 -0.003 0.000 3.044 288 T HA -0.026 4.325 4.350 0.002 0.000 0.255 288 T C 0.724 175.421 174.700 -0.004 0.000 1.073 288 T CA 0.217 62.315 62.100 -0.003 0.000 1.125 288 T CB 0.157 69.022 68.868 -0.004 0.000 0.908 288 T HN 0.418 nan 8.240 nan 0.000 0.480 289 N N -0.116 118.581 118.700 -0.005 0.000 2.448 289 N HA 0.236 4.977 4.740 0.002 0.000 0.279 289 N C 0.315 175.825 175.510 -0.000 0.000 1.025 289 N CA -0.604 52.445 53.050 -0.002 0.000 0.898 289 N CB 1.424 39.907 38.487 -0.007 0.000 1.303 289 N HN 0.113 nan 8.380 nan 0.000 0.495 290 c N 2.367 120.974 118.600 0.011 0.000 2.430 290 c HA 0.035 4.606 4.570 0.002 0.000 0.288 290 c C 2.081 176.181 174.090 0.017 0.000 1.448 290 c CA 0.395 56.737 56.329 0.022 0.000 1.784 290 c CB -0.916 41.620 42.510 0.043 0.000 1.776 290 c HN 0.653 nan 8.230 nan 0.000 0.547 291 R N 0.984 121.486 120.500 0.003 0.000 2.276 291 R HA 0.046 4.387 4.340 0.002 0.000 0.196 291 R C 0.513 176.799 176.300 -0.024 0.000 0.961 291 R CA 0.597 56.689 56.100 -0.012 0.000 1.024 291 R CB 0.067 30.355 30.300 -0.021 0.000 0.940 291 R HN 0.679 nan 8.270 nan 0.000 0.480 292 K N -0.677 119.703 120.400 -0.034 0.000 2.536 292 K HA 0.346 4.667 4.320 0.002 0.000 0.269 292 K C -1.056 175.499 176.600 -0.075 0.000 0.965 292 K CA -0.823 55.425 56.287 -0.066 0.000 0.860 292 K CB 1.702 34.170 32.500 -0.053 0.000 1.423 292 K HN -0.327 nan 8.250 nan 0.000 0.438 293 T N 1.737 116.220 114.554 -0.118 0.000 2.899 293 T HA 0.148 4.499 4.350 0.002 0.000 0.295 293 T C 0.176 174.835 174.700 -0.070 0.000 1.033 293 T CA -0.574 61.463 62.100 -0.105 0.000 1.084 293 T CB 0.294 69.071 68.868 -0.152 0.000 0.979 293 T HN 0.470 nan 8.240 nan 0.000 0.532 294 N N 0.000 118.671 118.700 -0.049 0.000 1.763 294 N HA 0.000 4.741 4.740 0.002 0.000 0.220 294 N CA 0.000 53.030 53.050 -0.033 0.000 0.885 294 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 294 N HN 0.000 nan 8.380 nan 0.000 0.667