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 2wj3_1_A DATA FIRST_RESID 2 DATA SEQUENCE TDTYLHETLV FDNKLSYIDN QRDTDGPAIL LLPGWcHDHR VYKYLIQELD DATA SEQUENCE ADFRVIVPNW RGHGLSPSEV PDFGYQEQVK DALEILDQLG VETFLPVSHS DATA SEQUENCE HGGWVLVELL EQAGPERAPR GIIMDWLMWA PKPDFAKSLT LLKDPERWRE DATA SEQUENCE GTHGLFDVWL DGHDEKRVRH HLLEEMADYG YDcWGRSGRV IEDAYGRNGS DATA SEQUENCE PMQMMANLTK TRPIRHIFSQ PTEPEYEKIN SDFAEQHPWF SYAKLGGPTH DATA SEQUENCE FPAIDVPDRA AVHIREFATA IRQG 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.619 174.700 -0.135 0.000 1.109 2 T CA 0.000 61.988 62.100 -0.187 0.000 1.349 2 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 3 D N 2.402 122.720 120.400 -0.136 0.000 2.312 3 D HA 0.085 4.725 4.640 -0.000 0.000 0.211 3 D C 1.842 177.997 176.300 -0.242 0.000 0.964 3 D CA 1.492 55.405 54.000 -0.145 0.000 0.877 3 D CB -0.313 40.432 40.800 -0.092 0.000 0.924 3 D HN 0.566 nan 8.370 nan 0.000 0.515 4 T N -0.709 113.650 114.554 -0.326 0.000 2.946 4 T HA -0.188 4.162 4.350 -0.000 0.000 0.271 4 T C 1.082 175.533 174.700 -0.415 0.000 1.104 4 T CA 0.964 62.821 62.100 -0.405 0.000 1.114 4 T CB -0.312 68.249 68.868 -0.512 0.000 0.867 4 T HN 0.446 nan 8.240 nan 0.000 0.513 5 Y N -0.389 119.814 120.300 -0.162 0.000 2.467 5 Y HA 0.441 4.991 4.550 -0.000 0.000 0.250 5 Y C 0.523 176.233 175.900 -0.316 0.000 1.155 5 Y CA -1.140 56.874 58.100 -0.142 0.000 1.249 5 Y CB 0.379 38.815 38.460 -0.040 0.000 1.146 5 Y HN 0.093 nan 8.280 nan 0.000 0.524 6 L N 1.638 122.658 121.223 -0.339 0.000 2.360 6 L HA 0.251 4.591 4.340 -0.000 0.000 0.276 6 L C -0.681 175.759 176.870 -0.716 0.000 1.121 6 L CA -0.035 54.536 54.840 -0.449 0.000 0.845 6 L CB -0.147 41.697 42.059 -0.359 0.000 1.143 6 L HN 0.127 nan 8.230 nan 0.000 0.452 7 H N 2.236 120.940 119.070 -0.610 0.000 2.855 7 H HA 0.639 5.195 4.556 -0.000 0.000 0.363 7 H C -1.089 173.925 175.328 -0.524 0.000 1.185 7 H CA -0.846 54.818 56.048 -0.641 0.000 1.174 7 H CB 1.479 30.638 29.762 -1.004 0.000 1.857 7 H HN 0.596 nan 8.280 nan 0.000 0.565 8 E N 0.637 120.781 120.200 -0.093 0.000 2.256 8 E HA 0.451 4.801 4.350 -0.000 0.000 0.268 8 E C -1.310 175.380 176.600 0.149 0.000 0.877 8 E CA -0.661 55.759 56.400 0.033 0.000 0.757 8 E CB 2.079 31.778 29.700 -0.001 0.000 1.183 8 E HN 0.528 nan 8.360 nan 0.000 0.418 9 T N 2.840 117.513 114.554 0.198 0.000 2.883 9 T HA 0.438 4.788 4.350 -0.000 0.000 0.296 9 T C -1.624 173.092 174.700 0.026 0.000 1.117 9 T CA -0.655 61.512 62.100 0.111 0.000 1.006 9 T CB 1.128 70.054 68.868 0.096 0.000 1.191 9 T HN 0.351 nan 8.240 nan 0.000 0.508 10 L N 3.540 124.751 121.223 -0.020 0.000 2.276 10 L HA 0.728 5.068 4.340 -0.000 0.000 0.286 10 L C -1.107 175.692 176.870 -0.119 0.000 1.061 10 L CA -0.140 54.674 54.840 -0.044 0.000 0.807 10 L CB 1.033 43.073 42.059 -0.031 0.000 1.177 10 L HN 0.424 nan 8.230 nan 0.000 0.429 11 V N 7.150 126.982 119.914 -0.137 0.000 2.380 11 V HA 0.413 4.533 4.120 -0.000 0.000 0.286 11 V C 0.253 176.218 176.094 -0.216 0.000 1.015 11 V CA -0.605 61.508 62.300 -0.311 0.000 0.834 11 V CB 0.471 32.147 31.823 -0.246 0.000 1.009 11 V HN 0.817 nan 8.190 nan 0.000 0.428 12 F N 1.506 121.441 119.950 -0.025 0.000 2.958 12 F HA -0.374 4.153 4.527 -0.000 0.000 0.240 12 F C 1.946 177.736 175.800 -0.017 0.000 1.487 12 F CA 1.917 59.905 58.000 -0.020 0.000 1.873 12 F CB -1.336 37.650 39.000 -0.023 0.000 0.531 12 F HN 0.512 nan 8.300 nan 0.000 0.277 13 D N 0.689 121.224 120.400 0.224 0.000 2.149 13 D HA -0.077 4.563 4.640 -0.000 0.000 0.198 13 D C 0.316 176.652 176.300 0.060 0.000 0.990 13 D CA 1.873 55.935 54.000 0.104 0.000 0.839 13 D CB -0.524 40.322 40.800 0.076 0.000 0.948 13 D HN 0.371 nan 8.370 nan 0.000 0.460 14 N N 0.051 118.782 118.700 0.052 0.000 2.384 14 N HA 0.237 4.977 4.740 -0.000 0.000 0.301 14 N C -0.635 174.881 175.510 0.010 0.000 1.133 14 N CA -0.525 52.539 53.050 0.023 0.000 0.853 14 N CB 1.578 40.070 38.487 0.009 0.000 1.241 14 N HN -0.206 nan 8.380 nan 0.000 0.502 15 K N 1.280 121.689 120.400 0.015 0.000 2.276 15 K HA 0.387 4.707 4.320 -0.000 0.000 0.285 15 K C -0.745 175.872 176.600 0.029 0.000 1.062 15 K CA -0.136 56.162 56.287 0.018 0.000 0.918 15 K CB 0.587 33.099 32.500 0.020 0.000 1.055 15 K HN 0.307 nan 8.250 nan 0.000 0.477 16 L N 2.204 123.449 121.223 0.037 0.000 2.365 16 L HA 0.346 4.686 4.340 -0.000 0.000 0.273 16 L C 0.186 177.115 176.870 0.098 0.000 1.000 16 L CA -0.870 54.001 54.840 0.052 0.000 0.819 16 L CB 2.081 44.154 42.059 0.023 0.000 1.284 16 L HN 0.693 nan 8.230 nan 0.000 0.418 17 S N 1.322 117.062 115.700 0.068 0.000 2.652 17 S HA 0.711 5.181 4.470 -0.000 0.000 0.270 17 S C -0.856 173.792 174.600 0.080 0.000 1.243 17 S CA -0.465 57.751 58.200 0.027 0.000 0.999 17 S CB 1.307 64.487 63.200 -0.033 0.000 0.973 17 S HN 0.547 nan 8.310 nan 0.000 0.544 18 Y N -1.515 118.722 120.300 -0.106 0.000 2.604 18 Y HA 0.676 5.226 4.550 -0.000 0.000 0.331 18 Y C -1.622 174.217 175.900 -0.102 0.000 1.158 18 Y CA -1.643 56.377 58.100 -0.132 0.000 1.056 18 Y CB 0.519 38.901 38.460 -0.130 0.000 1.330 18 Y HN 0.512 nan 8.280 nan 0.000 0.457 19 I N 2.768 123.316 120.570 -0.038 0.000 2.428 19 I HA 0.420 4.590 4.170 -0.000 0.000 0.296 19 I C -0.873 175.321 176.117 0.127 0.000 0.985 19 I CA -0.118 61.167 61.300 -0.025 0.000 1.260 19 I CB 1.509 39.494 38.000 -0.026 0.000 1.389 19 I HN 0.801 nan 8.210 nan 0.000 0.484 20 D N 4.316 124.798 120.400 0.136 0.000 2.591 20 D HA 0.098 4.738 4.640 -0.000 0.000 0.222 20 D C 0.319 176.623 176.300 0.006 0.000 1.360 20 D CA -0.406 53.635 54.000 0.069 0.000 0.967 20 D CB 0.897 41.768 40.800 0.118 0.000 1.456 20 D HN 0.486 nan 8.370 nan 0.000 0.588 21 N N 3.330 121.862 118.700 -0.280 0.000 2.521 21 N HA -0.106 4.634 4.740 -0.000 0.000 0.188 21 N C 0.239 175.664 175.510 -0.142 0.000 1.146 21 N CA 0.415 53.115 53.050 -0.583 0.000 0.893 21 N CB -0.258 37.580 38.487 -1.081 0.000 0.975 21 N HN 0.645 nan 8.380 nan 0.000 0.451 22 Q N -1.444 118.319 119.800 -0.063 0.000 2.450 22 Q HA -0.281 4.059 4.340 -0.000 0.000 0.255 22 Q C -0.475 175.511 176.000 -0.023 0.000 1.003 22 Q CA 0.841 56.631 55.803 -0.022 0.000 1.097 22 Q CB -1.482 27.273 28.738 0.028 0.000 1.544 22 Q HN 0.424 nan 8.270 nan 0.000 0.531 23 R N 2.163 122.632 120.500 -0.052 0.000 2.537 23 R HA -0.001 4.339 4.340 -0.000 0.000 0.281 23 R C -0.440 175.844 176.300 -0.027 0.000 0.988 23 R CA 0.506 56.584 56.100 -0.037 0.000 1.077 23 R CB 0.472 30.741 30.300 -0.052 0.000 0.932 23 R HN 0.003 nan 8.270 nan 0.000 0.409 24 D N 2.769 123.156 120.400 -0.022 0.000 2.468 24 D HA 0.189 4.829 4.640 -0.000 0.000 0.218 24 D C -0.975 175.305 176.300 -0.034 0.000 1.155 24 D CA 0.340 54.327 54.000 -0.022 0.000 0.924 24 D CB 0.528 41.319 40.800 -0.015 0.000 1.029 24 D HN 0.512 nan 8.370 nan 0.000 0.515 25 T N 1.709 116.240 114.554 -0.040 0.000 2.812 25 T HA 0.203 4.553 4.350 -0.000 0.000 0.294 25 T C -1.093 173.578 174.700 -0.048 0.000 1.159 25 T CA -0.757 61.306 62.100 -0.062 0.000 1.008 25 T CB 1.148 69.952 68.868 -0.106 0.000 1.289 25 T HN 0.018 nan 8.240 nan 0.000 0.514 26 D N 1.128 121.489 120.400 -0.064 0.000 2.443 26 D HA 0.385 5.025 4.640 -0.000 0.000 0.239 26 D C 0.771 177.063 176.300 -0.013 0.000 1.136 26 D CA 0.494 54.470 54.000 -0.041 0.000 0.879 26 D CB 0.836 41.605 40.800 -0.052 0.000 1.195 26 D HN 0.665 nan 8.370 nan 0.000 0.443 27 G N 1.659 110.470 108.800 0.019 0.000 2.621 27 G HA2 0.366 4.326 3.960 -0.000 0.000 0.271 27 G HA3 0.366 4.326 3.960 -0.000 0.000 0.271 27 G C -2.273 172.679 174.900 0.087 0.000 1.236 27 G CA -0.738 44.398 45.100 0.059 0.000 0.958 27 G HN 0.327 nan 8.290 nan 0.000 0.512 28 P HA 0.383 nan 4.420 nan 0.000 0.276 28 P C -0.249 177.149 177.300 0.163 0.000 1.252 28 P CA -0.206 62.961 63.100 0.112 0.000 0.802 28 P CB 1.104 32.851 31.700 0.077 0.000 1.035 29 A N 1.960 124.867 122.820 0.145 0.000 2.386 29 A HA 0.363 4.682 4.320 -0.000 0.000 0.248 29 A C 0.274 177.931 177.584 0.123 0.000 1.082 29 A CA -0.376 51.741 52.037 0.133 0.000 0.789 29 A CB -0.580 18.482 19.000 0.102 0.000 1.025 29 A HN 0.487 nan 8.150 nan 0.000 0.490 30 I N 1.848 122.450 120.570 0.053 0.000 2.307 30 I HA 0.178 4.348 4.170 -0.000 0.000 0.289 30 I C -0.481 175.605 176.117 -0.052 0.000 1.021 30 I CA -0.280 61.005 61.300 -0.025 0.000 1.224 30 I CB 1.314 39.225 38.000 -0.149 0.000 1.376 30 I HN 0.522 nan 8.210 nan 0.000 0.470 31 L N 8.706 129.920 121.223 -0.014 0.000 2.282 31 L HA 0.412 4.751 4.340 -0.000 0.000 0.287 31 L C -0.606 176.185 176.870 -0.133 0.000 1.075 31 L CA 0.014 54.805 54.840 -0.082 0.000 0.839 31 L CB 0.207 42.209 42.059 -0.094 0.000 1.219 31 L HN 0.422 nan 8.230 nan 0.000 0.434 32 L N 6.436 127.503 121.223 -0.261 0.000 2.278 32 L HA 0.331 4.671 4.340 -0.000 0.000 0.287 32 L C -0.492 176.221 176.870 -0.262 0.000 1.072 32 L CA -0.225 54.318 54.840 -0.495 0.000 0.819 32 L CB 0.568 42.007 42.059 -1.034 0.000 1.176 32 L HN 0.501 nan 8.230 nan 0.000 0.435 33 L N 6.172 127.389 121.223 -0.011 0.000 2.276 33 L HA 0.448 4.788 4.340 -0.000 0.000 0.286 33 L C -2.226 174.916 176.870 0.453 0.000 1.024 33 L CA -1.874 53.105 54.840 0.232 0.000 0.826 33 L CB 1.204 43.424 42.059 0.268 0.000 1.211 33 L HN 0.314 nan 8.230 nan 0.000 0.422 34 P HA 0.137 nan 4.420 nan 0.000 0.274 34 P C 0.218 177.884 177.300 0.609 0.000 1.237 34 P CA -0.214 63.110 63.100 0.373 0.000 0.793 34 P CB 0.846 32.574 31.700 0.047 0.000 0.977 35 G N 0.068 109.293 108.800 0.709 0.000 2.489 35 G HA2 0.178 4.138 3.960 -0.000 0.000 0.271 35 G HA3 0.178 4.138 3.960 -0.000 0.000 0.271 35 G C -1.102 173.983 174.900 0.307 0.000 1.427 35 G CA -0.665 44.684 45.100 0.415 0.000 1.057 35 G HN 0.384 nan 8.290 nan 0.000 0.532 36 W N -1.694 119.749 121.300 0.239 0.000 2.190 36 W HA 0.399 5.059 4.660 -0.000 0.000 0.330 36 W C 0.887 177.385 176.519 -0.036 0.000 1.299 36 W CA 0.286 57.738 57.345 0.178 0.000 1.215 36 W CB 0.181 29.694 29.460 0.089 0.000 1.147 36 W HN 0.625 nan 8.180 nan 0.000 0.563 37 c N 2.249 121.001 118.600 0.253 0.000 4.331 37 c HA -0.234 4.336 4.570 -0.000 0.000 0.293 37 c C 0.288 173.876 174.090 -0.838 0.000 1.436 37 c CA 1.229 57.194 56.329 -0.607 0.000 1.993 37 c CB -3.486 38.219 42.510 -1.341 0.000 1.266 37 c HN 0.886 nan 8.230 nan 0.000 0.795 38 H N -0.941 117.940 119.070 -0.316 0.000 2.959 38 H HA 0.796 5.352 4.556 -0.000 0.000 0.296 38 H C -0.650 174.733 175.328 0.092 0.000 1.421 38 H CA -0.350 55.549 56.048 -0.248 0.000 1.206 38 H CB 1.424 31.206 29.762 0.034 0.000 1.891 38 H HN 0.315 nan 8.280 nan 0.000 0.573 39 D N -2.216 118.213 120.400 0.049 0.000 2.837 39 D HA 0.029 4.669 4.640 -0.000 0.000 0.294 39 D C 1.318 177.488 176.300 -0.217 0.000 1.158 39 D CA -0.536 53.456 54.000 -0.013 0.000 1.073 39 D CB 0.155 41.046 40.800 0.151 0.000 1.419 39 D HN 0.837 nan 8.370 nan 0.000 0.584 40 H N -0.009 119.020 119.070 -0.068 0.000 2.466 40 H HA -0.132 4.424 4.556 -0.000 0.000 0.297 40 H C 1.197 176.501 175.328 -0.039 0.000 1.113 40 H CA 1.358 57.393 56.048 -0.021 0.000 1.273 40 H CB -0.261 29.502 29.762 0.001 0.000 1.371 40 H HN 0.316 nan 8.280 nan 0.000 0.528 41 R N 0.426 120.581 120.500 -0.574 0.000 2.159 41 R HA -0.054 4.286 4.340 -0.000 0.000 0.237 41 R C 2.576 178.738 176.300 -0.231 0.000 1.131 41 R CA 1.055 56.970 56.100 -0.308 0.000 0.982 41 R CB -0.244 29.920 30.300 -0.227 0.000 0.868 41 R HN 0.216 nan 8.270 nan 0.000 0.453 42 V N 0.035 119.705 119.914 -0.407 0.000 2.720 42 V HA -0.215 3.905 4.120 -0.000 0.000 0.256 42 V C 0.843 176.621 176.094 -0.526 0.000 1.082 42 V CA 1.599 63.456 62.300 -0.737 0.000 1.101 42 V CB -0.228 30.924 31.823 -1.117 0.000 0.693 42 V HN 0.347 nan 8.190 nan 0.000 0.479 43 Y N 0.040 120.225 120.300 -0.191 0.000 2.485 43 Y HA 0.126 4.676 4.550 -0.000 0.000 0.260 43 Y C 2.178 178.032 175.900 -0.077 0.000 1.173 43 Y CA 0.230 58.269 58.100 -0.101 0.000 1.252 43 Y CB 0.207 38.620 38.460 -0.078 0.000 1.123 43 Y HN 0.319 nan 8.280 nan 0.000 0.524 44 K N -0.196 120.181 120.400 -0.038 0.000 2.147 44 K HA -0.212 4.108 4.320 -0.000 0.000 0.205 44 K C 0.783 177.266 176.600 -0.196 0.000 1.049 44 K CA 1.775 57.977 56.287 -0.142 0.000 0.936 44 K CB -0.645 31.686 32.500 -0.281 0.000 0.722 44 K HN 0.382 nan 8.250 nan 0.000 0.446 45 Y N 0.860 121.186 120.300 0.043 0.000 2.286 45 Y HA -0.094 4.456 4.550 -0.000 0.000 0.293 45 Y C 2.351 178.280 175.900 0.049 0.000 1.124 45 Y CA 0.265 58.387 58.100 0.035 0.000 1.178 45 Y CB -0.170 38.296 38.460 0.010 0.000 1.010 45 Y HN -0.005 nan 8.280 nan 0.000 0.536 46 L N 0.504 121.856 121.223 0.215 0.000 2.017 46 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 46 L C 2.026 178.944 176.870 0.080 0.000 1.073 46 L CA 1.574 56.499 54.840 0.143 0.000 0.745 46 L CB -0.889 41.276 42.059 0.176 0.000 0.894 46 L HN 0.221 nan 8.230 nan 0.000 0.432 47 I N -0.776 119.838 120.570 0.073 0.000 2.151 47 I HA -0.406 3.763 4.170 -0.000 0.000 0.243 47 I C 2.587 178.744 176.117 0.065 0.000 1.080 47 I CA 1.558 62.883 61.300 0.042 0.000 1.339 47 I CB -0.398 37.639 38.000 0.061 0.000 1.039 47 I HN 0.424 nan 8.210 nan 0.000 0.409 48 Q N 0.245 120.098 119.800 0.089 0.000 2.077 48 Q HA -0.248 4.092 4.340 -0.000 0.000 0.206 48 Q C 2.224 178.279 176.000 0.093 0.000 0.989 48 Q CA 1.590 57.453 55.803 0.100 0.000 0.853 48 Q CB -0.127 28.676 28.738 0.108 0.000 0.907 48 Q HN 0.480 nan 8.270 nan 0.000 0.418 49 E N 0.191 120.446 120.200 0.092 0.000 2.160 49 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 49 E C 1.883 178.539 176.600 0.092 0.000 0.991 49 E CA 0.950 57.399 56.400 0.082 0.000 0.810 49 E CB 0.043 29.785 29.700 0.069 0.000 0.742 49 E HN 0.412 nan 8.360 nan 0.000 0.466 50 L N 0.275 121.549 121.223 0.086 0.000 2.556 50 L HA 0.019 4.359 4.340 -0.000 0.000 0.226 50 L C 2.021 179.000 176.870 0.181 0.000 1.089 50 L CA -0.029 54.896 54.840 0.142 0.000 0.864 50 L CB 0.013 42.082 42.059 0.017 0.000 1.067 50 L HN -0.048 nan 8.230 nan 0.000 0.477 51 D N 1.326 121.781 120.400 0.092 0.000 2.116 51 D HA -0.234 4.406 4.640 -0.000 0.000 0.193 51 D C 2.163 178.486 176.300 0.039 0.000 0.998 51 D CA 1.788 55.812 54.000 0.039 0.000 0.836 51 D CB 0.260 41.100 40.800 0.066 0.000 0.951 51 D HN 0.243 nan 8.370 nan 0.000 0.449 52 A N 0.387 123.239 122.820 0.053 0.000 1.865 52 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 52 A C 1.758 179.318 177.584 -0.040 0.000 1.191 52 A CA 2.241 54.288 52.037 0.016 0.000 0.623 52 A CB -0.474 18.537 19.000 0.018 0.000 0.826 52 A HN 0.295 nan 8.150 nan 0.000 0.444 53 D N -2.356 118.005 120.400 -0.065 0.000 2.379 53 D HA 0.292 4.932 4.640 -0.000 0.000 0.208 53 D C -0.448 175.419 176.300 -0.722 0.000 1.065 53 D CA 0.250 54.032 54.000 -0.362 0.000 0.848 53 D CB 0.216 40.759 40.800 -0.428 0.000 0.949 53 D HN 0.401 nan 8.370 nan 0.000 0.509 54 F N 0.073 120.004 119.950 -0.031 0.000 2.599 54 F HA 0.364 4.891 4.527 -0.000 0.000 0.311 54 F C 0.477 176.240 175.800 -0.063 0.000 1.076 54 F CA -1.352 56.626 58.000 -0.036 0.000 0.937 54 F CB 1.847 40.829 39.000 -0.030 0.000 1.282 54 F HN -0.494 nan 8.300 nan 0.000 0.460 55 R N 1.344 121.919 120.500 0.125 0.000 2.389 55 R HA 0.642 4.981 4.340 -0.000 0.000 0.295 55 R C -1.666 174.650 176.300 0.027 0.000 1.075 55 R CA -0.208 55.910 56.100 0.030 0.000 1.005 55 R CB 0.760 31.067 30.300 0.013 0.000 0.987 55 R HN 0.557 nan 8.270 nan 0.000 0.452 56 V N 6.838 126.717 119.914 -0.057 0.000 2.407 56 V HA 0.379 4.498 4.120 -0.000 0.000 0.291 56 V C -0.309 175.725 176.094 -0.100 0.000 1.018 56 V CA -0.821 61.426 62.300 -0.088 0.000 0.842 56 V CB 1.517 33.268 31.823 -0.120 0.000 0.996 56 V HN 0.622 nan 8.190 nan 0.000 0.426 57 I N 5.243 125.758 120.570 -0.091 0.000 2.441 57 I HA 0.565 4.735 4.170 -0.000 0.000 0.295 57 I C -0.306 175.747 176.117 -0.107 0.000 0.994 57 I CA -0.796 60.461 61.300 -0.073 0.000 1.144 57 I CB 2.056 39.995 38.000 -0.102 0.000 1.314 57 I HN 0.280 nan 8.210 nan 0.000 0.445 58 V N 7.307 127.183 119.914 -0.064 0.000 2.398 58 V HA 0.309 4.429 4.120 -0.000 0.000 0.282 58 V C -2.371 173.652 176.094 -0.118 0.000 1.014 58 V CA -1.349 60.892 62.300 -0.098 0.000 0.838 58 V CB 1.729 33.542 31.823 -0.016 0.000 1.018 58 V HN 0.574 nan 8.190 nan 0.000 0.432 59 P HA 0.312 nan 4.420 nan 0.000 0.284 59 P C -0.870 176.043 177.300 -0.645 0.000 1.253 59 P CA -0.404 62.478 63.100 -0.362 0.000 0.800 59 P CB 1.094 32.527 31.700 -0.446 0.000 0.961 60 N N 2.269 120.718 118.700 -0.419 0.000 2.438 60 N HA 0.167 4.907 4.740 -0.000 0.000 0.282 60 N C 0.035 175.290 175.510 -0.426 0.000 1.037 60 N CA -0.253 52.525 53.050 -0.453 0.000 0.942 60 N CB 0.564 39.019 38.487 -0.054 0.000 1.136 60 N HN 0.430 nan 8.380 nan 0.000 0.481 61 W N 0.937 122.148 121.300 -0.148 0.000 2.034 61 W HA 0.235 4.895 4.660 -0.000 0.000 0.357 61 W C 1.018 177.529 176.519 -0.014 0.000 1.326 61 W CA -0.820 56.384 57.345 -0.236 0.000 1.318 61 W CB 0.387 29.485 29.460 -0.604 0.000 1.193 61 W HN 0.108 nan 8.180 nan 0.000 0.620 62 R N 1.236 121.819 120.500 0.138 0.000 2.484 62 R HA 0.246 4.586 4.340 -0.000 0.000 0.293 62 R C 0.963 177.499 176.300 0.393 0.000 1.023 62 R CA 1.049 57.167 56.100 0.029 0.000 1.037 62 R CB -0.206 29.797 30.300 -0.495 0.000 0.951 62 R HN 0.886 nan 8.270 nan 0.000 0.418 63 G N 1.597 110.568 108.800 0.284 0.000 2.159 63 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.256 63 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.256 63 G C -0.434 174.590 174.900 0.206 0.000 0.977 63 G CA 0.013 45.260 45.100 0.245 0.000 0.652 63 G HN 0.674 nan 8.290 nan 0.000 0.531 64 H N -0.243 118.961 119.070 0.224 0.000 2.529 64 H HA 0.702 5.258 4.556 -0.000 0.000 0.348 64 H C 0.716 176.147 175.328 0.171 0.000 1.152 64 H CA 0.655 56.889 56.048 0.309 0.000 1.202 64 H CB 1.867 31.840 29.762 0.352 0.000 1.562 64 H HN 1.143 nan 8.280 nan 0.000 0.515 65 G N 0.025 108.991 108.800 0.276 0.000 2.369 65 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.295 65 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.295 65 G C 0.279 175.234 174.900 0.093 0.000 1.298 65 G CA -0.602 44.615 45.100 0.194 0.000 0.940 65 G HN 0.593 nan 8.290 nan 0.000 0.536 66 L N -0.228 121.059 121.223 0.107 0.000 2.189 66 L HA 0.059 4.399 4.340 -0.000 0.000 0.214 66 L C 1.738 178.601 176.870 -0.012 0.000 1.097 66 L CA 1.890 56.763 54.840 0.055 0.000 0.764 66 L CB -0.204 41.899 42.059 0.074 0.000 0.900 66 L HN 0.454 nan 8.230 nan 0.000 0.436 67 S N -0.200 115.484 115.700 -0.027 0.000 2.399 67 S HA 0.391 4.861 4.470 -0.000 0.000 0.215 67 S C -2.345 172.195 174.600 -0.100 0.000 1.456 67 S CA -1.535 56.630 58.200 -0.059 0.000 1.199 67 S CB 0.474 63.661 63.200 -0.023 0.000 1.063 67 S HN -0.131 nan 8.310 nan 0.000 0.476 68 P HA 0.232 nan 4.420 nan 0.000 0.266 68 P C -0.796 176.427 177.300 -0.128 0.000 1.195 68 P CA 0.081 63.009 63.100 -0.287 0.000 0.768 68 P CB 0.709 32.032 31.700 -0.629 0.000 0.838 69 S N -0.088 115.578 115.700 -0.056 0.000 2.588 69 S HA 0.405 4.875 4.470 -0.000 0.000 0.275 69 S C -0.736 173.881 174.600 0.028 0.000 1.130 69 S CA -1.133 57.062 58.200 -0.009 0.000 0.855 69 S CB 1.366 64.572 63.200 0.010 0.000 1.116 69 S HN 0.345 nan 8.310 nan 0.000 0.472 70 E N 0.650 120.869 120.200 0.033 0.000 2.392 70 E HA 0.428 4.777 4.350 -0.000 0.000 0.264 70 E C -0.073 176.576 176.600 0.081 0.000 1.024 70 E CA -0.405 56.029 56.400 0.056 0.000 0.903 70 E CB 0.845 30.570 29.700 0.043 0.000 0.963 70 E HN 0.617 nan 8.360 nan 0.000 0.432 71 V N -0.521 119.466 119.914 0.123 0.000 3.159 71 V HA 0.546 4.665 4.120 -0.000 0.000 0.308 71 V C -2.566 173.624 176.094 0.160 0.000 1.190 71 V CA -2.260 60.122 62.300 0.136 0.000 1.037 71 V CB 1.309 33.227 31.823 0.159 0.000 1.060 71 V HN 0.538 nan 8.190 nan 0.000 0.437 72 P HA 0.195 nan 4.420 nan 0.000 0.271 72 P C -0.724 176.728 177.300 0.254 0.000 1.233 72 P CA 0.080 63.267 63.100 0.145 0.000 0.789 72 P CB 0.411 32.172 31.700 0.101 0.000 0.951 73 D N 0.292 120.796 120.400 0.174 0.000 2.414 73 D HA 0.311 4.951 4.640 -0.000 0.000 0.242 73 D C -0.279 176.181 176.300 0.267 0.000 1.129 73 D CA 0.486 54.579 54.000 0.155 0.000 0.885 73 D CB -0.095 40.723 40.800 0.031 0.000 1.198 73 D HN 0.285 nan 8.370 nan 0.000 0.437 74 F N -0.416 119.568 119.950 0.057 0.000 2.773 74 F HA 0.697 5.224 4.527 -0.000 0.000 0.314 74 F C -0.363 175.499 175.800 0.104 0.000 1.160 74 F CA -0.881 57.156 58.000 0.060 0.000 0.920 74 F CB 0.911 39.966 39.000 0.091 0.000 1.323 74 F HN 0.305 nan 8.300 nan 0.000 0.457 75 G N -0.136 108.717 108.800 0.089 0.000 3.243 75 G HA2 0.363 4.323 3.960 -0.000 0.000 0.248 75 G HA3 0.363 4.323 3.960 -0.000 0.000 0.248 75 G C -0.622 174.365 174.900 0.146 0.000 1.267 75 G CA -0.207 44.893 45.100 0.001 0.000 0.906 75 G HN 1.085 nan 8.290 nan 0.000 0.592 76 Y N -0.835 119.525 120.300 0.100 0.000 2.314 76 Y HA 0.049 4.598 4.550 -0.000 0.000 0.293 76 Y C 2.666 178.583 175.900 0.028 0.000 1.129 76 Y CA 1.659 59.785 58.100 0.043 0.000 1.201 76 Y CB -0.408 38.100 38.460 0.081 0.000 0.999 76 Y HN 0.350 nan 8.280 nan 0.000 0.541 77 Q N 0.962 120.561 119.800 -0.335 0.000 2.135 77 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 77 Q C 1.902 177.897 176.000 -0.010 0.000 0.981 77 Q CA 2.274 57.989 55.803 -0.147 0.000 0.856 77 Q CB -0.166 28.430 28.738 -0.237 0.000 0.902 77 Q HN 0.597 nan 8.270 nan 0.000 0.425 78 E N 0.148 120.365 120.200 0.027 0.000 2.072 78 E HA -0.162 4.187 4.350 -0.000 0.000 0.191 78 E C 1.944 178.601 176.600 0.095 0.000 0.985 78 E CA 1.010 57.460 56.400 0.083 0.000 0.801 78 E CB -0.030 29.772 29.700 0.171 0.000 0.750 78 E HN 0.364 nan 8.360 nan 0.000 0.452 79 Q N 0.064 119.903 119.800 0.066 0.000 2.096 79 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 79 Q C 2.241 178.253 176.000 0.021 0.000 0.982 79 Q CA 1.515 57.248 55.803 -0.117 0.000 0.850 79 Q CB -0.185 28.124 28.738 -0.715 0.000 0.901 79 Q HN 0.169 nan 8.270 nan 0.000 0.422 80 V N 1.134 121.076 119.914 0.046 0.000 2.295 80 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 80 V C 2.031 178.195 176.094 0.117 0.000 1.049 80 V CA 1.947 64.308 62.300 0.102 0.000 1.024 80 V CB -0.388 31.511 31.823 0.128 0.000 0.648 80 V HN 0.296 nan 8.190 nan 0.000 0.447 81 K N -0.288 120.184 120.400 0.120 0.000 2.097 81 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 81 K C 1.901 178.646 176.600 0.241 0.000 1.049 81 K CA 1.690 58.078 56.287 0.168 0.000 0.933 81 K CB -0.294 32.280 32.500 0.123 0.000 0.717 81 K HN 0.447 nan 8.250 nan 0.000 0.442 82 D N 0.642 121.177 120.400 0.224 0.000 2.097 82 D HA -0.154 4.486 4.640 -0.000 0.000 0.195 82 D C 1.870 178.216 176.300 0.077 0.000 0.989 82 D CA 1.507 55.612 54.000 0.174 0.000 0.827 82 D CB -0.324 40.591 40.800 0.192 0.000 0.966 82 D HN 0.206 nan 8.370 nan 0.000 0.456 83 A N 0.635 123.535 122.820 0.134 0.000 1.908 83 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 83 A C 2.411 179.936 177.584 -0.099 0.000 1.181 83 A CA 1.055 53.109 52.037 0.029 0.000 0.627 83 A CB -0.832 18.229 19.000 0.100 0.000 0.818 83 A HN 0.222 nan 8.150 nan 0.000 0.445 84 L N -0.969 120.230 121.223 -0.041 0.000 2.093 84 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 84 L C 2.637 179.463 176.870 -0.072 0.000 1.085 84 L CA 1.661 56.465 54.840 -0.059 0.000 0.755 84 L CB -0.408 41.671 42.059 0.032 0.000 0.904 84 L HN 0.562 nan 8.230 nan 0.000 0.435 85 E N 1.012 121.175 120.200 -0.062 0.000 2.106 85 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 85 E C 2.029 178.489 176.600 -0.233 0.000 0.984 85 E CA 1.300 57.605 56.400 -0.160 0.000 0.806 85 E CB -0.183 29.320 29.700 -0.329 0.000 0.750 85 E HN 0.443 nan 8.360 nan 0.000 0.458 86 I N 0.114 120.533 120.570 -0.251 0.000 2.394 86 I HA -0.202 3.968 4.170 -0.000 0.000 0.251 86 I C 2.093 178.015 176.117 -0.326 0.000 1.136 86 I CA 0.648 61.736 61.300 -0.353 0.000 1.425 86 I CB -0.102 37.646 38.000 -0.420 0.000 1.079 86 I HN 0.179 nan 8.210 nan 0.000 0.425 87 L N 0.043 121.112 121.223 -0.256 0.000 2.109 87 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 87 L C 2.105 178.890 176.870 -0.143 0.000 1.086 87 L CA 1.077 55.787 54.840 -0.216 0.000 0.760 87 L CB -0.607 41.304 42.059 -0.245 0.000 0.910 87 L HN 0.223 nan 8.230 nan 0.000 0.437 88 D N 0.008 120.336 120.400 -0.121 0.000 2.088 88 D HA -0.214 4.426 4.640 -0.000 0.000 0.191 88 D C 2.212 178.448 176.300 -0.107 0.000 0.992 88 D CA 1.186 55.135 54.000 -0.086 0.000 0.831 88 D CB -0.403 40.357 40.800 -0.067 0.000 0.973 88 D HN 0.297 nan 8.370 nan 0.000 0.447 89 Q N -0.085 119.627 119.800 -0.147 0.000 2.156 89 Q HA -0.174 4.165 4.340 -0.000 0.000 0.211 89 Q C 2.276 178.190 176.000 -0.144 0.000 0.995 89 Q CA 0.958 56.670 55.803 -0.152 0.000 0.877 89 Q CB -0.257 28.360 28.738 -0.203 0.000 0.920 89 Q HN 0.352 nan 8.270 nan 0.000 0.416 90 L N -0.808 120.311 121.223 -0.173 0.000 2.554 90 L HA 0.059 4.399 4.340 -0.000 0.000 0.226 90 L C 1.172 177.988 176.870 -0.089 0.000 1.137 90 L CA 0.377 55.129 54.840 -0.146 0.000 0.863 90 L CB -0.263 41.685 42.059 -0.184 0.000 0.985 90 L HN 0.462 nan 8.230 nan 0.000 0.451 91 G N 0.593 109.349 108.800 -0.073 0.000 2.179 91 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.257 91 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.257 91 G C 0.194 175.079 174.900 -0.025 0.000 1.010 91 G CA 0.186 45.261 45.100 -0.041 0.000 0.736 91 G HN 0.148 nan 8.290 nan 0.000 0.513 92 V N 0.007 119.903 119.914 -0.030 0.000 2.488 92 V HA 0.429 4.549 4.120 -0.000 0.000 0.277 92 V C 1.270 177.400 176.094 0.060 0.000 1.046 92 V CA 0.763 63.068 62.300 0.009 0.000 0.986 92 V CB 1.593 33.410 31.823 -0.010 0.000 0.989 92 V HN 0.509 nan 8.190 nan 0.000 0.475 93 E N 3.325 123.573 120.200 0.080 0.000 2.083 93 E HA 0.049 4.399 4.350 -0.000 0.000 0.193 93 E C 0.967 177.652 176.600 0.142 0.000 0.950 93 E CA 0.605 57.061 56.400 0.093 0.000 0.849 93 E CB 0.238 29.966 29.700 0.046 0.000 0.827 93 E HN 0.640 nan 8.360 nan 0.000 0.465 94 T N 0.371 114.986 114.554 0.102 0.000 2.795 94 T HA 0.517 4.867 4.350 -0.000 0.000 0.282 94 T C -1.174 173.608 174.700 0.137 0.000 0.980 94 T CA -0.635 61.486 62.100 0.036 0.000 1.012 94 T CB 0.106 68.967 68.868 -0.011 0.000 0.936 94 T HN 0.179 nan 8.240 nan 0.000 0.457 95 F N 3.558 123.513 119.950 0.007 0.000 2.588 95 F HA 0.765 5.292 4.527 -0.000 0.000 0.310 95 F C -1.597 174.211 175.800 0.014 0.000 1.082 95 F CA -1.719 56.285 58.000 0.006 0.000 0.929 95 F CB 1.056 40.053 39.000 -0.005 0.000 1.254 95 F HN 0.342 nan 8.300 nan 0.000 0.455 96 L N 5.715 127.028 121.223 0.151 0.000 2.264 96 L HA 0.637 4.977 4.340 -0.000 0.000 0.287 96 L C -2.623 174.365 176.870 0.196 0.000 1.039 96 L CA -2.512 52.392 54.840 0.107 0.000 0.829 96 L CB 0.835 42.934 42.059 0.067 0.000 1.211 96 L HN 0.420 nan 8.230 nan 0.000 0.427 97 P HA 0.241 nan 4.420 nan 0.000 0.284 97 P C -1.334 176.023 177.300 0.096 0.000 1.253 97 P CA -0.281 62.944 63.100 0.209 0.000 0.800 97 P CB 1.760 33.635 31.700 0.291 0.000 0.961 98 V N 2.325 122.255 119.914 0.027 0.000 2.447 98 V HA 0.276 4.396 4.120 -0.000 0.000 0.292 98 V C 0.375 176.481 176.094 0.020 0.000 1.021 98 V CA -0.467 61.830 62.300 -0.005 0.000 0.850 98 V CB 1.351 33.128 31.823 -0.077 0.000 1.005 98 V HN 0.706 nan 8.190 nan 0.000 0.426 99 S N 2.678 118.399 115.700 0.035 0.000 2.651 99 S HA 0.751 5.221 4.470 -0.000 0.000 0.291 99 S C -0.697 173.953 174.600 0.083 0.000 1.141 99 S CA -0.660 57.566 58.200 0.045 0.000 1.027 99 S CB 1.782 64.894 63.200 -0.146 0.000 1.043 99 S HN 0.870 nan 8.310 nan 0.000 0.530 100 H N 0.371 119.458 119.070 0.029 0.000 2.466 100 H HA 0.600 5.156 4.556 -0.000 0.000 0.338 100 H C 0.747 175.954 175.328 -0.201 0.000 1.091 100 H CA 0.687 56.693 56.048 -0.070 0.000 1.207 100 H CB 1.188 30.928 29.762 -0.037 0.000 1.466 100 H HN 0.925 nan 8.280 nan 0.000 0.493 101 S N 2.448 117.517 115.700 -1.052 0.000 4.108 101 S HA -0.378 4.091 4.470 -0.000 0.000 0.550 101 S C 1.390 175.436 174.600 -0.923 0.000 1.916 101 S CA 1.661 59.362 58.200 -0.831 0.000 4.207 101 S CB -1.256 61.488 63.200 -0.761 0.000 0.522 101 S HN 0.955 nan 8.310 nan 0.000 0.534 102 H N 1.547 120.470 119.070 -0.244 0.000 2.556 102 H HA 0.146 4.702 4.556 -0.000 0.000 0.268 102 H C 2.040 177.323 175.328 -0.076 0.000 0.996 102 H CA 0.961 56.963 56.048 -0.077 0.000 1.157 102 H CB -1.055 29.050 29.762 0.572 0.000 1.355 102 H HN 0.592 nan 8.280 nan 0.000 0.597 103 G N 0.471 109.198 108.800 -0.121 0.000 2.501 103 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.220 103 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.220 103 G C 1.936 176.587 174.900 -0.414 0.000 1.114 103 G CA 0.726 45.740 45.100 -0.143 0.000 0.757 103 G HN 0.475 nan 8.290 nan 0.000 0.559 104 G N 0.078 108.236 108.800 -1.071 0.000 2.432 104 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.219 104 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.219 104 G C 1.481 175.724 174.900 -1.095 0.000 1.135 104 G CA 0.639 44.746 45.100 -1.655 0.000 0.767 104 G HN 0.560 nan 8.290 nan 0.000 0.550 105 W N 0.458 121.372 121.300 -0.644 0.000 2.363 105 W HA -0.023 4.636 4.660 -0.000 0.000 0.296 105 W C 2.576 178.907 176.519 -0.313 0.000 1.212 105 W CA 0.593 57.718 57.345 -0.366 0.000 1.260 105 W CB -0.514 28.661 29.460 -0.474 0.000 1.131 105 W HN 0.006 nan 8.180 nan 0.000 0.530 106 V N 0.993 120.897 119.914 -0.015 0.000 2.295 106 V HA -0.333 3.787 4.120 -0.000 0.000 0.246 106 V C 2.091 178.207 176.094 0.036 0.000 1.049 106 V CA 1.892 64.200 62.300 0.014 0.000 1.024 106 V CB -1.286 30.462 31.823 -0.126 0.000 0.648 106 V HN 0.269 nan 8.190 nan 0.000 0.447 107 L N -0.094 121.106 121.223 -0.038 0.000 2.042 107 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 107 L C 2.350 179.262 176.870 0.070 0.000 1.076 107 L CA 1.689 56.543 54.840 0.023 0.000 0.749 107 L CB -0.161 41.877 42.059 -0.034 0.000 0.893 107 L HN 0.159 nan 8.230 nan 0.000 0.432 108 V N -0.293 119.653 119.914 0.054 0.000 2.453 108 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 108 V C 2.458 178.624 176.094 0.120 0.000 1.048 108 V CA 1.775 64.138 62.300 0.105 0.000 1.049 108 V CB -0.454 31.457 31.823 0.146 0.000 0.672 108 V HN 0.482 nan 8.190 nan 0.000 0.457 109 E N 0.214 120.503 120.200 0.148 0.000 2.152 109 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 109 E C 1.876 178.576 176.600 0.165 0.000 0.983 109 E CA 0.795 57.309 56.400 0.190 0.000 0.818 109 E CB -0.271 29.617 29.700 0.314 0.000 0.758 109 E HN 0.390 nan 8.360 nan 0.000 0.467 110 L N 0.168 121.490 121.223 0.164 0.000 2.027 110 L HA -0.074 4.265 4.340 -0.000 0.000 0.206 110 L C 2.051 179.036 176.870 0.191 0.000 1.074 110 L CA 1.541 56.498 54.840 0.194 0.000 0.745 110 L CB -0.547 41.646 42.059 0.223 0.000 0.898 110 L HN 0.256 nan 8.230 nan 0.000 0.433 111 L N -0.790 120.519 121.223 0.142 0.000 2.012 111 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 111 L C 2.566 179.467 176.870 0.051 0.000 1.073 111 L CA 1.639 56.523 54.840 0.074 0.000 0.748 111 L CB -0.610 41.475 42.059 0.043 0.000 0.891 111 L HN 0.344 nan 8.230 nan 0.000 0.431 112 E N 0.355 120.594 120.200 0.065 0.000 2.017 112 E HA -0.246 4.103 4.350 -0.000 0.000 0.193 112 E C 2.194 178.829 176.600 0.058 0.000 0.997 112 E CA 1.661 58.092 56.400 0.051 0.000 0.804 112 E CB -0.104 29.639 29.700 0.072 0.000 0.757 112 E HN 0.373 nan 8.360 nan 0.000 0.448 113 Q N -0.740 119.112 119.800 0.087 0.000 2.079 113 Q HA -0.024 4.315 4.340 -0.000 0.000 0.200 113 Q C 2.075 178.128 176.000 0.088 0.000 0.974 113 Q CA 1.373 57.228 55.803 0.086 0.000 0.840 113 Q CB -0.139 28.659 28.738 0.101 0.000 0.898 113 Q HN 0.397 nan 8.270 nan 0.000 0.430 114 A N 0.414 123.305 122.820 0.119 0.000 2.123 114 A HA 0.279 4.599 4.320 -0.000 0.000 0.214 114 A C 1.062 178.669 177.584 0.038 0.000 1.152 114 A CA 0.852 52.964 52.037 0.124 0.000 0.728 114 A CB -0.561 18.600 19.000 0.269 0.000 0.814 114 A HN 0.416 nan 8.150 nan 0.000 0.464 115 G N -0.761 108.046 108.800 0.012 0.000 2.888 115 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.441 115 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.441 115 G C -1.387 173.469 174.900 -0.073 0.000 1.461 115 G CA -0.119 44.966 45.100 -0.026 0.000 0.897 115 G HN 0.205 nan 8.290 nan 0.000 0.547 116 P HA 0.079 nan 4.420 nan 0.000 0.236 116 P C 1.061 178.299 177.300 -0.103 0.000 1.177 116 P CA 1.221 64.263 63.100 -0.096 0.000 0.773 116 P CB 0.283 31.936 31.700 -0.080 0.000 0.878 117 E N -0.118 120.030 120.200 -0.086 0.000 2.060 117 E HA 0.015 4.364 4.350 -0.000 0.000 0.189 117 E C 2.354 178.889 176.600 -0.107 0.000 0.974 117 E CA 0.628 56.982 56.400 -0.077 0.000 0.808 117 E CB -0.167 29.504 29.700 -0.047 0.000 0.768 117 E HN 0.060 nan 8.360 nan 0.000 0.453 118 R N 0.118 120.545 120.500 -0.121 0.000 2.066 118 R HA 0.060 4.400 4.340 -0.000 0.000 0.232 118 R C 0.329 176.337 176.300 -0.487 0.000 1.131 118 R CA 1.212 57.198 56.100 -0.189 0.000 0.955 118 R CB 0.096 30.342 30.300 -0.090 0.000 0.851 118 R HN 0.006 nan 8.270 nan 0.000 0.432 119 A N 0.973 123.493 122.820 -0.500 0.000 2.842 119 A HA 0.318 4.638 4.320 -0.000 0.000 0.339 119 A C -2.177 175.238 177.584 -0.282 0.000 1.177 119 A CA -1.290 50.370 52.037 -0.628 0.000 0.797 119 A CB 0.940 19.523 19.000 -0.694 0.000 1.094 119 A HN 0.010 nan 8.150 nan 0.000 0.474 120 P HA 0.029 nan 4.420 nan 0.000 0.231 120 P C 0.360 177.595 177.300 -0.109 0.000 1.168 120 P CA 0.831 63.847 63.100 -0.139 0.000 0.779 120 P CB 0.422 32.046 31.700 -0.126 0.000 0.844 121 R N -1.758 118.693 120.500 -0.082 0.000 2.795 121 R HA 0.728 5.067 4.340 -0.000 0.000 0.268 121 R C -0.579 175.788 176.300 0.112 0.000 1.041 121 R CA -0.799 55.306 56.100 0.008 0.000 0.927 121 R CB 1.866 32.126 30.300 -0.067 0.000 1.235 121 R HN -0.079 nan 8.270 nan 0.000 0.463 122 G N 0.687 109.642 108.800 0.259 0.000 2.733 122 G HA2 0.620 4.580 3.960 -0.000 0.000 0.297 122 G HA3 0.620 4.580 3.960 -0.000 0.000 0.297 122 G C -1.361 173.694 174.900 0.258 0.000 1.422 122 G CA -0.533 44.705 45.100 0.230 0.000 0.942 122 G HN 0.328 nan 8.290 nan 0.000 0.510 123 I N 1.914 122.557 120.570 0.123 0.000 2.436 123 I HA 0.420 4.590 4.170 -0.000 0.000 0.289 123 I C -0.151 175.994 176.117 0.047 0.000 1.010 123 I CA -0.921 60.385 61.300 0.009 0.000 1.098 123 I CB 1.948 39.877 38.000 -0.118 0.000 1.266 123 I HN 0.462 nan 8.210 nan 0.000 0.434 124 I N 3.717 124.342 120.570 0.091 0.000 2.378 124 I HA 0.581 4.750 4.170 -0.000 0.000 0.291 124 I C -0.758 175.469 176.117 0.184 0.000 0.992 124 I CA -0.674 60.691 61.300 0.110 0.000 1.154 124 I CB 1.627 39.739 38.000 0.187 0.000 1.315 124 I HN 0.465 nan 8.210 nan 0.000 0.448 125 M N 4.559 124.223 119.600 0.107 0.000 2.268 125 M HA 0.275 4.755 4.480 -0.000 0.000 0.344 125 M C -0.107 176.244 176.300 0.085 0.000 1.106 125 M CA -0.364 55.011 55.300 0.125 0.000 1.010 125 M CB 1.210 33.862 32.600 0.087 0.000 1.649 125 M HN 0.693 nan 8.290 nan 0.000 0.443 126 D N 2.512 123.050 120.400 0.230 0.000 2.886 126 D HA -0.206 4.434 4.640 -0.000 0.000 0.221 126 D C -1.817 174.549 176.300 0.111 0.000 1.227 126 D CA 1.144 55.259 54.000 0.192 0.000 0.746 126 D CB 0.017 40.797 40.800 -0.034 0.000 0.935 126 D HN 0.509 nan 8.370 nan 0.000 0.399 127 W N 3.985 125.245 121.300 -0.067 0.000 2.554 127 W HA 0.420 5.080 4.660 -0.000 0.000 0.324 127 W C -0.846 175.464 176.519 -0.349 0.000 1.018 127 W CA -1.144 55.972 57.345 -0.381 0.000 1.243 127 W CB 0.393 29.543 29.460 -0.518 0.000 1.345 127 W HN 0.094 nan 8.180 nan 0.000 0.441 128 L N 8.032 129.120 121.223 -0.224 0.000 2.742 128 L HA -0.103 4.236 4.340 -0.000 0.000 0.275 128 L C 1.631 178.279 176.870 -0.370 0.000 1.141 128 L CA 0.056 54.734 54.840 -0.270 0.000 0.987 128 L CB 0.308 42.263 42.059 -0.173 0.000 1.319 128 L HN 0.444 nan 8.230 nan 0.000 0.478 129 M N 1.789 121.108 119.600 -0.468 0.000 2.296 129 M HA -0.077 4.403 4.480 -0.000 0.000 0.265 129 M C 0.467 176.570 176.300 -0.328 0.000 1.064 129 M CA 0.961 55.880 55.300 -0.636 0.000 1.109 129 M CB -0.544 31.587 32.600 -0.781 0.000 1.396 129 M HN 0.570 nan 8.290 nan 0.000 0.430 130 W N 0.457 121.674 121.300 -0.137 0.000 2.298 130 W HA 0.714 5.374 4.660 -0.000 0.000 0.358 130 W C -0.009 176.496 176.519 -0.024 0.000 1.241 130 W CA -2.413 54.881 57.345 -0.084 0.000 1.385 130 W CB -0.677 28.751 29.460 -0.054 0.000 1.225 130 W HN 0.071 nan 8.180 nan 0.000 0.654 131 A N 2.428 125.383 122.820 0.225 0.000 2.483 131 A HA 0.395 4.715 4.320 -0.000 0.000 0.238 131 A C -2.103 175.401 177.584 -0.134 0.000 1.070 131 A CA -1.034 50.994 52.037 -0.015 0.000 0.770 131 A CB -1.142 17.862 19.000 0.006 0.000 1.008 131 A HN 0.525 nan 8.150 nan 0.000 0.497 132 P HA 0.028 nan 4.420 nan 0.000 0.261 132 P C -0.199 177.054 177.300 -0.078 0.000 1.183 132 P CA 0.352 63.412 63.100 -0.066 0.000 0.761 132 P CB 0.357 32.019 31.700 -0.065 0.000 0.785 133 K N 5.313 125.675 120.400 -0.064 0.000 2.120 133 K HA 0.148 4.468 4.320 -0.000 0.000 0.245 133 K C -1.584 174.996 176.600 -0.034 0.000 1.024 133 K CA -1.604 54.599 56.287 -0.140 0.000 0.906 133 K CB -0.474 31.905 32.500 -0.201 0.000 1.051 133 K HN 0.181 nan 8.250 nan 0.000 0.491 134 P HA -0.156 nan 4.420 nan 0.000 0.216 134 P C 0.379 177.675 177.300 -0.008 0.000 1.153 134 P CA 1.403 64.480 63.100 -0.040 0.000 0.858 134 P CB 0.247 31.917 31.700 -0.050 0.000 0.789 135 D N -1.944 118.470 120.400 0.023 0.000 2.117 135 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 135 D C 1.597 177.956 176.300 0.098 0.000 0.987 135 D CA 0.887 54.914 54.000 0.045 0.000 0.829 135 D CB -0.870 39.962 40.800 0.054 0.000 0.961 135 D HN 0.077 nan 8.370 nan 0.000 0.460 136 F N 1.345 121.292 119.950 -0.005 0.000 2.146 136 F HA -0.009 4.518 4.527 -0.000 0.000 0.298 136 F C 2.166 177.967 175.800 0.000 0.000 1.096 136 F CA 1.140 59.155 58.000 0.025 0.000 1.275 136 F CB -0.501 38.547 39.000 0.080 0.000 1.008 136 F HN -0.061 nan 8.300 nan 0.000 0.480 137 A N 0.127 122.900 122.820 -0.078 0.000 1.908 137 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 137 A C 2.175 179.655 177.584 -0.175 0.000 1.181 137 A CA 2.110 54.045 52.037 -0.169 0.000 0.627 137 A CB -0.814 18.132 19.000 -0.089 0.000 0.818 137 A HN 0.374 nan 8.150 nan 0.000 0.445 138 K N 0.382 120.712 120.400 -0.116 0.000 2.057 138 K HA -0.062 4.258 4.320 -0.000 0.000 0.207 138 K C 2.102 178.621 176.600 -0.135 0.000 1.049 138 K CA 2.016 58.241 56.287 -0.104 0.000 0.931 138 K CB -0.500 31.959 32.500 -0.069 0.000 0.714 138 K HN 0.360 nan 8.250 nan 0.000 0.440 139 S N 0.832 116.432 115.700 -0.166 0.000 2.368 139 S HA -0.094 4.376 4.470 -0.000 0.000 0.225 139 S C 1.812 176.284 174.600 -0.213 0.000 1.030 139 S CA 1.449 59.540 58.200 -0.181 0.000 0.999 139 S CB -0.388 62.720 63.200 -0.153 0.000 0.844 139 S HN 0.259 nan 8.310 nan 0.000 0.459 140 L N 1.019 122.038 121.223 -0.339 0.000 2.012 140 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 140 L C 2.749 179.532 176.870 -0.145 0.000 1.073 140 L CA 1.340 56.014 54.840 -0.277 0.000 0.748 140 L CB -1.429 40.404 42.059 -0.376 0.000 0.891 140 L HN 0.297 nan 8.230 nan 0.000 0.431 141 T N 0.262 114.735 114.554 -0.134 0.000 2.665 141 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 141 T C 1.854 176.528 174.700 -0.043 0.000 1.035 141 T CA 1.372 63.424 62.100 -0.079 0.000 1.151 141 T CB -0.193 68.629 68.868 -0.077 0.000 0.862 141 T HN 0.031 nan 8.240 nan 0.000 0.438 142 L N 0.482 121.671 121.223 -0.057 0.000 2.093 142 L HA 0.118 4.457 4.340 -0.000 0.000 0.208 142 L C 2.299 179.196 176.870 0.045 0.000 1.085 142 L CA 1.266 56.086 54.840 -0.033 0.000 0.755 142 L CB -1.089 40.917 42.059 -0.087 0.000 0.904 142 L HN 0.296 nan 8.230 nan 0.000 0.435 143 L N -0.949 120.301 121.223 0.045 0.000 2.131 143 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 143 L C 2.270 179.286 176.870 0.244 0.000 1.092 143 L CA 1.111 56.051 54.840 0.167 0.000 0.759 143 L CB -0.407 41.737 42.059 0.142 0.000 0.903 143 L HN 0.248 nan 8.230 nan 0.000 0.435 144 K N -0.743 119.737 120.400 0.135 0.000 2.366 144 K HA -0.068 4.251 4.320 -0.000 0.000 0.198 144 K C 0.354 177.122 176.600 0.280 0.000 1.044 144 K CA 0.205 56.578 56.287 0.143 0.000 0.973 144 K CB -0.045 32.472 32.500 0.028 0.000 0.767 144 K HN 0.114 nan 8.250 nan 0.000 0.475 145 D N 1.208 121.743 120.400 0.226 0.000 2.313 145 D HA 0.057 4.697 4.640 -0.000 0.000 0.239 145 D C -1.827 174.500 176.300 0.045 0.000 1.142 145 D CA -2.604 51.467 54.000 0.118 0.000 0.847 145 D CB 1.535 42.362 40.800 0.046 0.000 1.082 145 D HN -0.133 nan 8.370 nan 0.000 0.480 146 P HA -0.070 nan 4.420 nan 0.000 0.230 146 P C 0.595 177.812 177.300 -0.139 0.000 1.158 146 P CA 0.665 63.416 63.100 -0.582 0.000 0.769 146 P CB 0.568 31.900 31.700 -0.613 0.000 0.807 147 E N -0.156 119.999 120.200 -0.076 0.000 2.385 147 E HA 0.039 4.389 4.350 -0.000 0.000 0.194 147 E C 1.304 177.847 176.600 -0.095 0.000 1.013 147 E CA 0.485 56.846 56.400 -0.066 0.000 0.866 147 E CB 0.226 29.890 29.700 -0.061 0.000 0.832 147 E HN 0.417 nan 8.360 nan 0.000 0.500 148 R N 0.047 120.505 120.500 -0.071 0.000 2.549 148 R HA 0.098 4.438 4.340 -0.000 0.000 0.399 148 R C 1.683 177.894 176.300 -0.148 0.000 0.964 148 R CA -0.210 55.807 56.100 -0.138 0.000 1.173 148 R CB 0.047 30.291 30.300 -0.093 0.000 1.535 148 R HN 0.169 nan 8.270 nan 0.000 0.551 149 W N 1.514 122.742 121.300 -0.120 0.000 2.363 149 W HA -0.077 4.583 4.660 -0.000 0.000 0.296 149 W C 1.214 177.559 176.519 -0.290 0.000 1.212 149 W CA 0.681 57.972 57.345 -0.089 0.000 1.260 149 W CB -0.544 29.017 29.460 0.168 0.000 1.131 149 W HN 0.007 nan 8.180 nan 0.000 0.530 150 R N 1.300 121.030 120.500 -1.283 0.000 2.090 150 R HA -0.155 4.185 4.340 -0.000 0.000 0.228 150 R C 2.476 178.075 176.300 -1.169 0.000 1.110 150 R CA 1.790 57.005 56.100 -1.475 0.000 0.973 150 R CB -0.499 28.852 30.300 -1.581 0.000 0.869 150 R HN 0.252 nan 8.270 nan 0.000 0.440 151 E N -0.595 119.164 120.200 -0.734 0.000 2.085 151 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 151 E C 1.770 178.111 176.600 -0.432 0.000 0.994 151 E CA 1.398 57.521 56.400 -0.461 0.000 0.801 151 E CB -0.275 29.262 29.700 -0.272 0.000 0.743 151 E HN 0.500 nan 8.360 nan 0.000 0.453 152 G N 0.405 108.970 108.800 -0.391 0.000 2.491 152 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.218 152 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.218 152 G C 1.758 176.361 174.900 -0.495 0.000 1.180 152 G CA 2.070 46.975 45.100 -0.324 0.000 0.774 152 G HN 0.512 nan 8.290 nan 0.000 0.562 153 T N -2.005 112.087 114.554 -0.771 0.000 2.821 153 T HA -0.094 4.256 4.350 -0.000 0.000 0.267 153 T C 1.998 175.940 174.700 -1.262 0.000 1.046 153 T CA 1.683 63.070 62.100 -1.189 0.000 1.139 153 T CB -0.660 67.278 68.868 -1.550 0.000 0.871 153 T HN 0.589 nan 8.240 nan 0.000 0.454 154 H N 0.694 119.245 119.070 -0.864 0.000 2.389 154 H HA 0.142 4.697 4.556 -0.000 0.000 0.299 154 H C 2.724 177.825 175.328 -0.379 0.000 1.081 154 H CA 0.495 56.189 56.048 -0.590 0.000 1.345 154 H CB -0.350 29.200 29.762 -0.353 0.000 1.393 154 H HN 0.530 nan 8.280 nan 0.000 0.520 155 G N 0.633 109.291 108.800 -0.237 0.000 2.408 155 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 155 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 155 G C 1.630 176.375 174.900 -0.258 0.000 1.150 155 G CA 0.421 45.408 45.100 -0.188 0.000 0.776 155 G HN 0.214 nan 8.290 nan 0.000 0.542 156 L N -0.350 120.599 121.223 -0.457 0.000 2.056 156 L HA -0.005 4.334 4.340 -0.000 0.000 0.207 156 L C 2.702 179.098 176.870 -0.790 0.000 1.078 156 L CA 0.630 54.988 54.840 -0.804 0.000 0.749 156 L CB -0.427 40.984 42.059 -1.080 0.000 0.901 156 L HN 0.072 nan 8.230 nan 0.000 0.433 157 F N 0.421 120.081 119.950 -0.483 0.000 2.134 157 F HA -0.218 4.309 4.527 -0.000 0.000 0.299 157 F C 2.411 178.233 175.800 0.037 0.000 1.097 157 F CA 0.741 58.706 58.000 -0.058 0.000 1.264 157 F CB -1.144 37.897 39.000 0.067 0.000 1.001 157 F HN 0.162 nan 8.300 nan 0.000 0.479 158 D N 0.281 120.766 120.400 0.142 0.000 2.106 158 D HA -0.156 4.484 4.640 -0.000 0.000 0.191 158 D C 2.603 178.978 176.300 0.126 0.000 0.997 158 D CA 1.335 55.400 54.000 0.107 0.000 0.834 158 D CB -0.698 40.122 40.800 0.033 0.000 0.956 158 D HN 0.084 nan 8.370 nan 0.000 0.448 159 V N 0.479 120.422 119.914 0.048 0.000 2.332 159 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 159 V C 2.226 178.515 176.094 0.326 0.000 1.055 159 V CA 1.257 63.625 62.300 0.113 0.000 1.038 159 V CB -0.443 31.400 31.823 0.033 0.000 0.651 159 V HN 0.277 nan 8.190 nan 0.000 0.450 160 W N -0.500 120.954 121.300 0.256 0.000 2.402 160 W HA 0.039 4.698 4.660 -0.000 0.000 0.286 160 W C 2.138 178.873 176.519 0.360 0.000 1.221 160 W CA 0.549 58.101 57.345 0.345 0.000 1.257 160 W CB -1.002 28.792 29.460 0.556 0.000 1.120 160 W HN 0.257 nan 8.180 nan 0.000 0.551 161 L N -0.180 121.354 121.223 0.518 0.000 2.375 161 L HA -0.041 4.299 4.340 -0.000 0.000 0.215 161 L C 0.810 177.898 176.870 0.363 0.000 1.108 161 L CA 0.873 55.950 54.840 0.394 0.000 0.830 161 L CB -0.530 41.707 42.059 0.295 0.000 0.959 161 L HN -0.119 nan 8.230 nan 0.000 0.457 162 D N 0.603 121.180 120.400 0.297 0.000 2.751 162 D HA -0.206 4.434 4.640 -0.000 0.000 0.233 162 D C 1.040 177.380 176.300 0.067 0.000 1.149 162 D CA 0.969 55.102 54.000 0.222 0.000 0.682 162 D CB -1.048 39.930 40.800 0.296 0.000 1.068 162 D HN 0.566 nan 8.370 nan 0.000 0.429 163 G N -0.666 108.154 108.800 0.033 0.000 2.143 163 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.249 163 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.249 163 G C 0.128 174.918 174.900 -0.183 0.000 0.981 163 G CA 0.361 45.410 45.100 -0.085 0.000 0.665 163 G HN 0.669 nan 8.290 nan 0.000 0.528 164 H N 0.157 119.280 119.070 0.089 0.000 2.473 164 H HA 0.390 4.946 4.556 -0.000 0.000 0.327 164 H C -0.470 174.901 175.328 0.071 0.000 1.105 164 H CA -0.393 55.701 56.048 0.077 0.000 1.280 164 H CB 1.738 31.552 29.762 0.086 0.000 1.450 164 H HN 0.140 nan 8.280 nan 0.000 0.492 165 D N 2.452 122.953 120.400 0.169 0.000 2.845 165 D HA -0.028 4.612 4.640 -0.000 0.000 0.235 165 D C -0.013 176.352 176.300 0.108 0.000 1.158 165 D CA -0.208 53.861 54.000 0.114 0.000 0.990 165 D CB -0.239 40.607 40.800 0.077 0.000 1.094 165 D HN 0.398 nan 8.370 nan 0.000 0.486 166 E N 1.128 121.403 120.200 0.125 0.000 1.996 166 E HA 0.086 4.436 4.350 -0.000 0.000 0.280 166 E C 1.172 177.807 176.600 0.058 0.000 1.092 166 E CA -0.240 56.207 56.400 0.078 0.000 0.862 166 E CB 0.746 30.491 29.700 0.075 0.000 1.066 166 E HN 0.136 nan 8.360 nan 0.000 0.396 167 K N 3.642 124.067 120.400 0.041 0.000 2.074 167 K HA -0.218 4.101 4.320 -0.000 0.000 0.209 167 K C 1.505 178.141 176.600 0.060 0.000 1.048 167 K CA 1.585 57.898 56.287 0.044 0.000 0.926 167 K CB 0.163 32.676 32.500 0.022 0.000 0.713 167 K HN 0.413 nan 8.250 nan 0.000 0.444 168 R N -0.278 120.239 120.500 0.029 0.000 2.075 168 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 168 R C 2.279 178.623 176.300 0.073 0.000 1.126 168 R CA 1.328 57.461 56.100 0.054 0.000 0.963 168 R CB -0.203 30.072 30.300 -0.043 0.000 0.858 168 R HN 0.051 nan 8.270 nan 0.000 0.435 169 V N 1.034 120.957 119.914 0.014 0.000 2.358 169 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 169 V C 2.255 178.327 176.094 -0.036 0.000 1.047 169 V CA 1.653 63.922 62.300 -0.051 0.000 1.035 169 V CB -0.502 31.324 31.823 0.005 0.000 0.658 169 V HN 0.277 nan 8.190 nan 0.000 0.452 170 R N -0.536 119.979 120.500 0.025 0.000 2.083 170 R HA -0.225 4.115 4.340 -0.000 0.000 0.237 170 R C 2.373 178.675 176.300 0.002 0.000 1.137 170 R CA 2.080 58.187 56.100 0.012 0.000 0.951 170 R CB -0.630 29.701 30.300 0.052 0.000 0.851 170 R HN 0.620 nan 8.270 nan 0.000 0.434 171 H N -0.085 118.980 119.070 -0.008 0.000 2.319 171 H HA -0.211 4.345 4.556 -0.000 0.000 0.297 171 H C 2.104 177.431 175.328 -0.001 0.000 1.097 171 H CA 2.337 58.391 56.048 0.009 0.000 1.285 171 H CB -0.224 29.562 29.762 0.039 0.000 1.368 171 H HN 0.309 nan 8.280 nan 0.000 0.495 172 H N -0.333 118.678 119.070 -0.099 0.000 2.321 172 H HA -0.079 4.477 4.556 -0.000 0.000 0.300 172 H C 2.234 177.428 175.328 -0.223 0.000 1.087 172 H CA 2.109 58.042 56.048 -0.192 0.000 1.319 172 H CB -0.322 29.265 29.762 -0.293 0.000 1.379 172 H HN 0.383 nan 8.280 nan 0.000 0.501 173 L N -0.565 120.436 121.223 -0.370 0.000 2.072 173 L HA -0.088 4.252 4.340 -0.000 0.000 0.205 173 L C 2.217 178.878 176.870 -0.347 0.000 1.079 173 L CA 0.901 55.405 54.840 -0.560 0.000 0.752 173 L CB -0.172 41.370 42.059 -0.861 0.000 0.906 173 L HN 0.301 nan 8.230 nan 0.000 0.436 174 L N -1.277 119.820 121.223 -0.211 0.000 2.354 174 L HA 0.002 4.342 4.340 -0.000 0.000 0.212 174 L C 2.234 179.076 176.870 -0.047 0.000 1.091 174 L CA 0.263 55.072 54.840 -0.051 0.000 0.828 174 L CB 0.063 42.106 42.059 -0.027 0.000 0.973 174 L HN 0.188 nan 8.230 nan 0.000 0.461 175 E N 0.468 120.557 120.200 -0.185 0.000 2.280 175 E HA -0.056 4.294 4.350 -0.000 0.000 0.197 175 E C 1.761 178.272 176.600 -0.149 0.000 0.913 175 E CA 0.623 56.894 56.400 -0.215 0.000 0.995 175 E CB 0.228 29.608 29.700 -0.533 0.000 0.991 175 E HN 0.245 nan 8.360 nan 0.000 0.484 176 E N -0.249 119.813 120.200 -0.229 0.000 2.358 176 E HA 0.029 4.379 4.350 -0.000 0.000 0.195 176 E C 1.297 177.909 176.600 0.020 0.000 1.010 176 E CA 0.624 56.960 56.400 -0.107 0.000 0.856 176 E CB 0.114 29.756 29.700 -0.097 0.000 0.795 176 E HN 0.315 nan 8.360 nan 0.000 0.504 177 M N -0.363 119.250 119.600 0.022 0.000 2.333 177 M HA 0.225 4.705 4.480 -0.000 0.000 0.257 177 M C 1.818 178.423 176.300 0.507 0.000 1.078 177 M CA -0.127 55.355 55.300 0.302 0.000 1.005 177 M CB 0.730 33.476 32.600 0.243 0.000 1.444 177 M HN 0.046 nan 8.290 nan 0.000 0.496 178 A N 0.485 123.492 122.820 0.312 0.000 2.015 178 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 178 A C 1.439 179.208 177.584 0.309 0.000 1.163 178 A CA 1.348 53.566 52.037 0.302 0.000 0.646 178 A CB -0.295 18.808 19.000 0.172 0.000 0.806 178 A HN 0.342 nan 8.150 nan 0.000 0.448 179 D N -1.525 119.021 120.400 0.243 0.000 2.349 179 D HA 0.064 4.704 4.640 -0.000 0.000 0.224 179 D C -0.607 175.724 176.300 0.052 0.000 1.029 179 D CA 0.373 54.435 54.000 0.104 0.000 0.879 179 D CB -0.112 40.664 40.800 -0.041 0.000 0.906 179 D HN 0.510 nan 8.370 nan 0.000 0.528 180 Y N 0.538 120.985 120.300 0.245 0.000 2.313 180 Y HA 0.482 5.031 4.550 -0.000 0.000 0.332 180 Y C 1.314 177.412 175.900 0.330 0.000 1.071 180 Y CA -0.407 57.815 58.100 0.203 0.000 1.169 180 Y CB 1.623 40.171 38.460 0.147 0.000 1.192 180 Y HN -0.215 nan 8.280 nan 0.000 0.487 181 G N 0.791 109.722 108.800 0.218 0.000 2.938 181 G HA2 0.067 4.027 3.960 -0.000 0.000 0.258 181 G HA3 0.067 4.027 3.960 -0.000 0.000 0.258 181 G C -0.071 174.585 174.900 -0.406 0.000 1.356 181 G CA -0.541 44.539 45.100 -0.032 0.000 1.052 181 G HN 0.670 nan 8.290 nan 0.000 0.550 182 Y N -0.317 119.326 120.300 -1.095 0.000 2.298 182 Y HA -0.179 4.371 4.550 -0.000 0.000 0.287 182 Y C 2.295 177.964 175.900 -0.385 0.000 1.164 182 Y CA 2.445 59.917 58.100 -1.047 0.000 1.229 182 Y CB -0.026 37.761 38.460 -1.122 0.000 0.977 182 Y HN 0.583 nan 8.280 nan 0.000 0.538 183 D N -1.117 119.087 120.400 -0.325 0.000 2.144 183 D HA -0.222 4.418 4.640 -0.000 0.000 0.199 183 D C 2.364 178.525 176.300 -0.232 0.000 0.984 183 D CA 1.572 55.417 54.000 -0.258 0.000 0.834 183 D CB -0.559 40.197 40.800 -0.073 0.000 0.955 183 D HN 0.439 nan 8.370 nan 0.000 0.465 184 c N -1.043 117.457 118.600 -0.167 0.000 2.543 184 c HA 0.026 4.596 4.570 -0.000 0.000 0.281 184 c C 2.464 176.434 174.090 -0.201 0.000 1.276 184 c CA 0.324 56.585 56.329 -0.113 0.000 1.700 184 c CB -1.675 40.765 42.510 -0.117 0.000 2.093 184 c HN 0.581 nan 8.230 nan 0.000 0.488 185 W N 0.834 122.041 121.300 -0.155 0.000 2.358 185 W HA 0.070 4.730 4.660 -0.000 0.000 0.303 185 W C 2.593 178.971 176.519 -0.236 0.000 1.208 185 W CA 1.256 58.548 57.345 -0.088 0.000 1.274 185 W CB -0.759 28.727 29.460 0.042 0.000 1.138 185 W HN 0.510 nan 8.180 nan 0.000 0.515 186 G N 0.111 108.712 108.800 -0.332 0.000 2.422 186 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 186 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 186 G C 1.453 176.127 174.900 -0.377 0.000 1.146 186 G CA 1.079 45.892 45.100 -0.479 0.000 0.769 186 G HN 0.216 nan 8.290 nan 0.000 0.547 187 R N 0.916 121.163 120.500 -0.421 0.000 2.073 187 R HA -0.117 4.223 4.340 -0.000 0.000 0.234 187 R C 2.937 178.802 176.300 -0.725 0.000 1.134 187 R CA 2.065 57.876 56.100 -0.481 0.000 0.952 187 R CB -0.383 29.670 30.300 -0.412 0.000 0.850 187 R HN 0.451 nan 8.270 nan 0.000 0.433 188 S N -0.531 114.739 115.700 -0.717 0.000 2.370 188 S HA -0.099 4.371 4.470 -0.000 0.000 0.226 188 S C 2.145 176.410 174.600 -0.558 0.000 1.033 188 S CA 1.160 58.800 58.200 -0.932 0.000 1.011 188 S CB -0.969 62.036 63.200 -0.324 0.000 0.852 188 S HN 0.544 nan 8.310 nan 0.000 0.457 189 G N 1.871 110.499 108.800 -0.288 0.000 2.446 189 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.217 189 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.217 189 G C 1.751 176.507 174.900 -0.241 0.000 1.168 189 G CA 0.674 45.655 45.100 -0.197 0.000 0.771 189 G HN 0.574 nan 8.290 nan 0.000 0.551 190 R N -0.397 119.935 120.500 -0.281 0.000 2.075 190 R HA 0.085 4.425 4.340 -0.000 0.000 0.226 190 R C 2.687 178.814 176.300 -0.288 0.000 1.114 190 R CA 0.819 56.774 56.100 -0.240 0.000 0.972 190 R CB -0.501 29.670 30.300 -0.215 0.000 0.869 190 R HN 0.270 nan 8.270 nan 0.000 0.437 191 V N 1.557 121.212 119.914 -0.432 0.000 2.295 191 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 191 V C 2.240 178.110 176.094 -0.373 0.000 1.049 191 V CA 1.767 63.815 62.300 -0.420 0.000 1.024 191 V CB -0.358 31.084 31.823 -0.635 0.000 0.648 191 V HN 0.255 nan 8.190 nan 0.000 0.447 192 I N -0.263 120.075 120.570 -0.386 0.000 2.202 192 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 192 I C 2.611 178.668 176.117 -0.101 0.000 1.091 192 I CA 1.793 62.930 61.300 -0.271 0.000 1.368 192 I CB -0.344 37.548 38.000 -0.179 0.000 1.058 192 I HN 0.378 nan 8.210 nan 0.000 0.410 193 E N 0.997 121.146 120.200 -0.084 0.000 2.085 193 E HA -0.324 4.026 4.350 -0.000 0.000 0.194 193 E C 1.725 178.302 176.600 -0.040 0.000 0.994 193 E CA 1.964 58.355 56.400 -0.015 0.000 0.801 193 E CB -0.021 29.631 29.700 -0.081 0.000 0.743 193 E HN 0.467 nan 8.360 nan 0.000 0.453 194 D N -0.317 120.009 120.400 -0.123 0.000 2.117 194 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 194 D C 1.878 178.078 176.300 -0.168 0.000 0.987 194 D CA 1.705 55.632 54.000 -0.122 0.000 0.829 194 D CB -0.116 40.600 40.800 -0.139 0.000 0.961 194 D HN 0.267 nan 8.370 nan 0.000 0.460 195 A N -0.596 122.006 122.820 -0.363 0.000 1.883 195 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 195 A C 2.145 179.339 177.584 -0.650 0.000 1.186 195 A CA 1.538 53.106 52.037 -0.781 0.000 0.624 195 A CB -1.412 16.438 19.000 -1.915 0.000 0.822 195 A HN 0.481 nan 8.150 nan 0.000 0.444 196 Y N -0.060 120.060 120.300 -0.301 0.000 2.097 196 Y HA -0.144 4.406 4.550 -0.000 0.000 0.282 196 Y C 2.874 178.785 175.900 0.019 0.000 1.152 196 Y CA 1.185 59.321 58.100 0.060 0.000 1.136 196 Y CB -0.822 37.741 38.460 0.172 0.000 0.975 196 Y HN 0.362 nan 8.280 nan 0.000 0.498 197 G N 0.421 109.304 108.800 0.137 0.000 2.476 197 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.218 197 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.218 197 G C 1.610 176.541 174.900 0.053 0.000 1.164 197 G CA 1.468 46.612 45.100 0.073 0.000 0.768 197 G HN 0.489 nan 8.290 nan 0.000 0.560 198 R N -0.397 120.114 120.500 0.019 0.000 2.254 198 R HA 0.260 4.600 4.340 -0.000 0.000 0.195 198 R C 1.215 177.552 176.300 0.061 0.000 0.957 198 R CA 1.097 57.215 56.100 0.030 0.000 1.024 198 R CB -0.185 30.123 30.300 0.014 0.000 0.952 198 R HN 0.344 nan 8.270 nan 0.000 0.484 199 N N -0.464 118.281 118.700 0.075 0.000 2.171 199 N HA 0.207 4.947 4.740 -0.000 0.000 0.212 199 N C 0.575 176.185 175.510 0.167 0.000 1.184 199 N CA 0.414 53.546 53.050 0.138 0.000 0.888 199 N CB 1.697 40.314 38.487 0.217 0.000 1.038 199 N HN 0.379 nan 8.380 nan 0.000 0.517 200 G N 0.837 109.743 108.800 0.175 0.000 4.526 200 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.217 200 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.217 200 G C 0.130 175.210 174.900 0.301 0.000 1.428 200 G CA 0.515 45.728 45.100 0.190 0.000 0.928 200 G HN 0.783 nan 8.290 nan 0.000 0.639 201 S N -0.861 114.991 115.700 0.253 0.000 2.611 201 S HA 0.688 5.158 4.470 -0.000 0.000 0.268 201 S C -2.424 172.105 174.600 -0.119 0.000 1.156 201 S CA -0.009 58.317 58.200 0.209 0.000 0.817 201 S CB 1.779 65.035 63.200 0.093 0.000 1.122 201 S HN 0.143 nan 8.310 nan 0.000 0.466 202 P HA -0.038 nan 4.420 nan 0.000 0.216 202 P C 1.476 178.389 177.300 -0.645 0.000 1.150 202 P CA 1.534 63.974 63.100 -1.100 0.000 0.837 202 P CB -0.056 30.400 31.700 -2.075 0.000 0.786 203 M N -1.541 117.674 119.600 -0.642 0.000 2.156 203 M HA -0.162 4.318 4.480 -0.000 0.000 0.264 203 M C 2.252 178.440 176.300 -0.187 0.000 1.067 203 M CA 1.578 56.439 55.300 -0.732 0.000 1.131 203 M CB -0.682 31.242 32.600 -1.126 0.000 1.368 203 M HN -0.049 nan 8.290 nan 0.000 0.416 204 Q N -0.101 119.649 119.800 -0.082 0.000 2.061 204 Q HA -0.233 4.107 4.340 -0.000 0.000 0.204 204 Q C 2.050 178.099 176.000 0.082 0.000 0.984 204 Q CA 1.730 57.571 55.803 0.062 0.000 0.846 204 Q CB -0.468 28.316 28.738 0.076 0.000 0.902 204 Q HN 0.594 nan 8.270 nan 0.000 0.421 205 M N -0.223 119.411 119.600 0.056 0.000 2.117 205 M HA -0.181 4.299 4.480 -0.000 0.000 0.262 205 M C 2.143 178.492 176.300 0.082 0.000 1.065 205 M CA 1.378 56.738 55.300 0.099 0.000 1.114 205 M CB 0.038 32.732 32.600 0.156 0.000 1.361 205 M HN 0.188 nan 8.290 nan 0.000 0.408 206 M N -0.532 119.109 119.600 0.068 0.000 2.099 206 M HA -0.130 4.350 4.480 -0.000 0.000 0.262 206 M C 2.314 178.674 176.300 0.100 0.000 1.067 206 M CA 1.671 57.043 55.300 0.120 0.000 1.124 206 M CB -0.541 32.222 32.600 0.272 0.000 1.353 206 M HN 0.469 nan 8.290 nan 0.000 0.410 207 A N 0.427 123.411 122.820 0.272 0.000 1.978 207 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 207 A C 1.699 179.354 177.584 0.118 0.000 1.170 207 A CA 1.644 53.829 52.037 0.246 0.000 0.636 207 A CB -0.768 18.399 19.000 0.277 0.000 0.810 207 A HN 0.501 nan 8.150 nan 0.000 0.448 208 N N -0.151 118.603 118.700 0.091 0.000 2.449 208 N HA 0.117 4.857 4.740 -0.000 0.000 0.191 208 N C -0.125 175.397 175.510 0.020 0.000 1.161 208 N CA 0.116 53.205 53.050 0.065 0.000 0.863 208 N CB -0.193 38.342 38.487 0.081 0.000 0.980 208 N HN 0.457 nan 8.380 nan 0.000 0.458 209 L N 0.659 121.859 121.223 -0.039 0.000 2.453 209 L HA 0.012 4.352 4.340 -0.000 0.000 0.272 209 L C 1.770 178.599 176.870 -0.068 0.000 1.182 209 L CA -0.105 54.694 54.840 -0.067 0.000 0.858 209 L CB 0.733 42.699 42.059 -0.156 0.000 1.120 209 L HN 0.042 nan 8.230 nan 0.000 0.474 210 T N 1.183 115.716 114.554 -0.036 0.000 2.699 210 T HA -0.120 4.230 4.350 -0.000 0.000 0.268 210 T C 0.645 175.311 174.700 -0.056 0.000 1.036 210 T CA 1.388 63.470 62.100 -0.030 0.000 1.147 210 T CB -0.039 68.821 68.868 -0.013 0.000 0.862 210 T HN 0.306 nan 8.240 nan 0.000 0.446 211 K N 3.242 123.591 120.400 -0.085 0.000 2.579 211 K HA 0.254 4.574 4.320 -0.000 0.000 0.225 211 K C -0.176 176.304 176.600 -0.201 0.000 0.992 211 K CA -0.195 56.025 56.287 -0.112 0.000 1.018 211 K CB 1.172 33.624 32.500 -0.080 0.000 1.249 211 K HN 0.406 nan 8.250 nan 0.000 0.489 212 T N 0.845 115.216 114.554 -0.305 0.000 2.900 212 T HA 0.434 4.784 4.350 -0.000 0.000 0.307 212 T C 0.457 174.893 174.700 -0.440 0.000 1.065 212 T CA -0.488 61.238 62.100 -0.622 0.000 1.105 212 T CB 1.133 69.354 68.868 -1.078 0.000 0.979 212 T HN 0.685 nan 8.240 nan 0.000 0.544 213 R N 0.009 120.250 120.500 -0.431 0.000 2.728 213 R HA 0.473 4.813 4.340 -0.000 0.000 0.274 213 R C -3.509 172.844 176.300 0.088 0.000 1.030 213 R CA -2.254 53.774 56.100 -0.120 0.000 0.876 213 R CB -0.097 30.140 30.300 -0.104 0.000 1.259 213 R HN 0.292 nan 8.270 nan 0.000 0.468 214 P HA 0.115 nan 4.420 nan 0.000 0.257 214 P C -0.764 176.751 177.300 0.358 0.000 1.189 214 P CA 0.526 63.747 63.100 0.201 0.000 0.780 214 P CB 0.132 31.741 31.700 -0.152 0.000 0.772 215 I N 3.678 124.578 120.570 0.550 0.000 2.466 215 I HA 0.427 4.597 4.170 -0.000 0.000 0.289 215 I C 0.511 176.813 176.117 0.309 0.000 1.026 215 I CA -0.912 60.697 61.300 0.515 0.000 1.078 215 I CB 2.487 40.837 38.000 0.582 0.000 1.249 215 I HN 0.127 nan 8.210 nan 0.000 0.429 216 R N 4.814 125.401 120.500 0.145 0.000 2.445 216 R HA 0.348 4.688 4.340 -0.000 0.000 0.308 216 R C -0.725 175.543 176.300 -0.054 0.000 0.961 216 R CA -0.577 55.427 56.100 -0.160 0.000 0.862 216 R CB 1.097 31.168 30.300 -0.381 0.000 1.144 216 R HN 0.669 nan 8.270 nan 0.000 0.447 217 H N 6.415 125.376 119.070 -0.182 0.000 2.705 217 H HA 0.247 4.803 4.556 -0.000 0.000 0.291 217 H C -0.376 175.032 175.328 0.133 0.000 1.085 217 H CA -0.733 55.372 56.048 0.095 0.000 1.357 217 H CB 0.528 30.462 29.762 0.286 0.000 1.419 217 H HN 0.532 nan 8.280 nan 0.000 0.462 218 I N 4.201 124.820 120.570 0.081 0.000 2.362 218 I HA 0.474 4.644 4.170 -0.000 0.000 0.289 218 I C -1.435 174.645 176.117 -0.061 0.000 0.994 218 I CA -0.854 60.344 61.300 -0.170 0.000 1.158 218 I CB 0.895 38.674 38.000 -0.368 0.000 1.315 218 I HN 0.361 nan 8.210 nan 0.000 0.451 219 F N 2.675 122.460 119.950 -0.274 0.000 2.668 219 F HA 0.687 5.214 4.527 -0.000 0.000 0.309 219 F C -0.183 175.549 175.800 -0.113 0.000 1.117 219 F CA -0.801 57.081 58.000 -0.198 0.000 0.951 219 F CB 1.484 40.305 39.000 -0.299 0.000 1.323 219 F HN 0.318 nan 8.300 nan 0.000 0.451 220 S N -0.528 115.230 115.700 0.098 0.000 2.575 220 S HA 0.128 4.598 4.470 -0.000 0.000 0.230 220 S C -0.285 174.427 174.600 0.188 0.000 1.062 220 S CA 0.270 58.497 58.200 0.046 0.000 0.913 220 S CB 0.201 63.416 63.200 0.025 0.000 0.837 220 S HN 0.765 nan 8.310 nan 0.000 0.487 221 Q N 0.638 120.581 119.800 0.237 0.000 2.456 221 Q HA 0.571 4.911 4.340 -0.000 0.000 0.283 221 Q C -3.387 172.503 176.000 -0.184 0.000 1.084 221 Q CA -2.474 53.387 55.803 0.097 0.000 0.801 221 Q CB 1.395 30.191 28.738 0.098 0.000 1.434 221 Q HN -0.151 nan 8.270 nan 0.000 0.419 222 P HA -0.012 nan 4.420 nan 0.000 0.267 222 P C 0.311 177.578 177.300 -0.056 0.000 1.200 222 P CA 0.209 63.101 63.100 -0.346 0.000 0.772 222 P CB 0.703 32.059 31.700 -0.574 0.000 0.855 223 T N -2.056 112.538 114.554 0.065 0.000 3.081 223 T HA 0.076 4.426 4.350 -0.000 0.000 0.255 223 T C 0.349 175.141 174.700 0.154 0.000 1.113 223 T CA 0.157 62.337 62.100 0.134 0.000 1.082 223 T CB -0.405 68.535 68.868 0.119 0.000 0.939 223 T HN 0.258 nan 8.240 nan 0.000 0.506 224 E N 2.496 122.791 120.200 0.158 0.000 2.373 224 E HA 0.266 4.616 4.350 -0.000 0.000 0.263 224 E C -1.803 174.920 176.600 0.205 0.000 1.073 224 E CA -2.246 54.259 56.400 0.176 0.000 0.894 224 E CB 0.529 30.349 29.700 0.200 0.000 1.008 224 E HN 0.074 nan 8.360 nan 0.000 0.420 225 P HA -0.132 nan 4.420 nan 0.000 0.220 225 P C 0.287 177.684 177.300 0.163 0.000 1.148 225 P CA 0.999 64.190 63.100 0.152 0.000 0.803 225 P CB 0.296 32.065 31.700 0.114 0.000 0.782 226 E N -2.039 118.282 120.200 0.203 0.000 2.204 226 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 226 E C 1.737 178.506 176.600 0.281 0.000 0.989 226 E CA 0.879 57.423 56.400 0.239 0.000 0.824 226 E CB -0.886 28.981 29.700 0.279 0.000 0.756 226 E HN 0.372 nan 8.360 nan 0.000 0.477 227 Y N 1.122 121.472 120.300 0.083 0.000 2.206 227 Y HA -0.033 4.517 4.550 -0.000 0.000 0.292 227 Y C 2.193 177.968 175.900 -0.208 0.000 1.123 227 Y CA 1.360 59.307 58.100 -0.256 0.000 1.142 227 Y CB 0.173 38.363 38.460 -0.451 0.000 1.006 227 Y HN -0.033 nan 8.280 nan 0.000 0.518 228 E N 0.612 120.850 120.200 0.063 0.000 2.130 228 E HA -0.325 4.025 4.350 -0.000 0.000 0.196 228 E C 2.139 178.655 176.600 -0.140 0.000 0.998 228 E CA 1.672 58.085 56.400 0.022 0.000 0.806 228 E CB -0.125 29.688 29.700 0.189 0.000 0.738 228 E HN 0.451 nan 8.360 nan 0.000 0.459 229 K N 0.743 121.113 120.400 -0.050 0.000 2.057 229 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 229 K C 2.420 178.961 176.600 -0.098 0.000 1.049 229 K CA 1.523 57.791 56.287 -0.031 0.000 0.931 229 K CB -0.343 32.179 32.500 0.036 0.000 0.714 229 K HN 0.243 nan 8.250 nan 0.000 0.440 230 I N -1.105 119.359 120.570 -0.176 0.000 2.286 230 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 230 I C 1.671 177.602 176.117 -0.310 0.000 1.115 230 I CA 1.485 62.657 61.300 -0.214 0.000 1.392 230 I CB -0.363 37.503 38.000 -0.223 0.000 1.065 230 I HN 0.120 nan 8.210 nan 0.000 0.418 231 N N 1.462 119.862 118.700 -0.500 0.000 2.171 231 N HA -0.147 4.593 4.740 -0.000 0.000 0.184 231 N C 2.149 177.467 175.510 -0.321 0.000 1.021 231 N CA 1.940 54.680 53.050 -0.516 0.000 0.854 231 N CB -0.129 37.827 38.487 -0.885 0.000 0.994 231 N HN 0.647 nan 8.380 nan 0.000 0.426 232 S N 0.909 116.451 115.700 -0.263 0.000 2.383 232 S HA -0.081 4.388 4.470 -0.000 0.000 0.227 232 S C 1.388 176.065 174.600 0.128 0.000 1.026 232 S CA 0.952 59.246 58.200 0.156 0.000 0.981 232 S CB -0.160 63.169 63.200 0.214 0.000 0.818 232 S HN 0.099 nan 8.310 nan 0.000 0.472 233 D N 0.884 121.310 120.400 0.044 0.000 2.117 233 D HA 0.030 4.670 4.640 -0.000 0.000 0.198 233 D C 1.505 177.830 176.300 0.042 0.000 0.982 233 D CA 0.759 54.780 54.000 0.034 0.000 0.828 233 D CB -0.555 40.255 40.800 0.017 0.000 0.967 233 D HN 0.465 nan 8.370 nan 0.000 0.464 234 F N 1.419 121.290 119.950 -0.130 0.000 2.126 234 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 234 F C 2.210 177.967 175.800 -0.072 0.000 1.096 234 F CA 1.530 59.420 58.000 -0.184 0.000 1.255 234 F CB 0.114 38.811 39.000 -0.505 0.000 0.997 234 F HN -0.059 nan 8.300 nan 0.000 0.479 235 A N -0.514 122.437 122.820 0.218 0.000 2.014 235 A HA -0.132 4.187 4.320 -0.000 0.000 0.218 235 A C 2.038 179.652 177.584 0.050 0.000 1.163 235 A CA 1.495 53.711 52.037 0.297 0.000 0.652 235 A CB -0.675 18.654 19.000 0.549 0.000 0.808 235 A HN 0.503 nan 8.150 nan 0.000 0.449 236 E N -0.759 119.452 120.200 0.019 0.000 2.072 236 E HA -0.221 4.129 4.350 -0.000 0.000 0.191 236 E C 2.159 178.664 176.600 -0.159 0.000 0.985 236 E CA 1.274 57.648 56.400 -0.043 0.000 0.801 236 E CB -0.096 29.591 29.700 -0.021 0.000 0.750 236 E HN 0.747 nan 8.360 nan 0.000 0.452 237 Q N -0.398 119.237 119.800 -0.275 0.000 2.297 237 Q HA -0.073 4.267 4.340 -0.000 0.000 0.204 237 Q C -0.301 175.221 176.000 -0.796 0.000 0.962 237 Q CA 0.783 56.285 55.803 -0.502 0.000 0.879 237 Q CB 0.276 28.648 28.738 -0.611 0.000 0.947 237 Q HN 0.283 nan 8.270 nan 0.000 0.462 238 H N -1.436 117.326 119.070 -0.513 0.000 2.970 238 H HA 0.167 4.723 4.556 -0.000 0.000 0.315 238 H C -2.009 172.955 175.328 -0.607 0.000 0.992 238 H CA -2.004 53.588 56.048 -0.761 0.000 1.363 238 H CB 1.768 30.601 29.762 -1.549 0.000 1.532 238 H HN 0.028 nan 8.280 nan 0.000 0.514 239 P HA -0.197 nan 4.420 nan 0.000 0.218 239 P C 1.142 178.456 177.300 0.024 0.000 1.148 239 P CA 1.142 64.213 63.100 -0.049 0.000 0.822 239 P CB 0.134 31.874 31.700 0.067 0.000 0.784 240 W N -2.377 119.013 121.300 0.150 0.000 3.047 240 W HA 0.248 4.908 4.660 0.000 0.000 0.250 240 W C -0.076 176.590 176.519 0.244 0.000 1.314 240 W CA -0.470 56.964 57.345 0.149 0.000 1.540 240 W CB -1.171 28.363 29.460 0.124 0.000 1.127 240 W HN -0.119 nan 8.180 nan 0.000 0.679 241 F N 3.864 123.631 119.950 -0.303 0.000 2.420 241 F HA 0.455 4.981 4.527 -0.000 0.000 0.342 241 F C 0.349 176.196 175.800 0.079 0.000 1.113 241 F CA -0.976 56.968 58.000 -0.095 0.000 1.059 241 F CB 1.179 39.935 39.000 -0.406 0.000 1.128 241 F HN -0.148 nan 8.300 nan 0.000 0.475 242 S N 5.146 120.568 115.700 -0.462 0.000 2.667 242 S HA 0.797 5.266 4.470 -0.000 0.000 0.292 242 S C -1.357 172.958 174.600 -0.476 0.000 1.126 242 S CA -0.618 57.396 58.200 -0.310 0.000 0.881 242 S CB 2.135 65.280 63.200 -0.091 0.000 1.132 242 S HN 0.796 nan 8.310 nan 0.000 0.492 243 Y N -1.676 118.466 120.300 -0.263 0.000 2.615 243 Y HA 0.909 5.459 4.550 -0.000 0.000 0.341 243 Y C -1.003 174.805 175.900 -0.153 0.000 1.089 243 Y CA -1.368 56.634 58.100 -0.164 0.000 1.049 243 Y CB 1.124 39.635 38.460 0.084 0.000 1.296 243 Y HN 1.066 nan 8.280 nan 0.000 0.470 244 A N 2.589 125.284 122.820 -0.209 0.000 2.408 244 A HA 0.557 4.877 4.320 -0.000 0.000 0.295 244 A C -1.498 175.798 177.584 -0.481 0.000 1.040 244 A CA -1.055 50.775 52.037 -0.345 0.000 0.707 244 A CB 1.460 20.250 19.000 -0.350 0.000 1.235 244 A HN 0.736 nan 8.150 nan 0.000 0.418 245 K N 3.215 123.335 120.400 -0.467 0.000 2.285 245 K HA 0.458 4.778 4.320 -0.000 0.000 0.286 245 K C -0.005 176.366 176.600 -0.382 0.000 1.072 245 K CA -0.427 55.464 56.287 -0.661 0.000 0.913 245 K CB 0.423 32.643 32.500 -0.466 0.000 1.067 245 K HN 0.755 nan 8.250 nan 0.000 0.479 246 L N 2.826 123.827 121.223 -0.370 0.000 2.375 246 L HA 0.118 4.458 4.340 -0.000 0.000 0.215 246 L C 1.237 178.027 176.870 -0.133 0.000 1.108 246 L CA 0.562 55.276 54.840 -0.210 0.000 0.830 246 L CB -0.021 41.923 42.059 -0.192 0.000 0.959 246 L HN 1.099 nan 8.230 nan 0.000 0.457 247 G N 0.617 109.338 108.800 -0.131 0.000 2.179 247 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.257 247 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.257 247 G C 0.553 175.420 174.900 -0.054 0.000 1.010 247 G CA 0.082 45.140 45.100 -0.069 0.000 0.736 247 G HN 0.508 nan 8.290 nan 0.000 0.513 248 G N -0.324 108.440 108.800 -0.059 0.000 2.616 248 G HA2 0.620 4.580 3.960 -0.000 0.000 0.268 248 G HA3 0.620 4.580 3.960 -0.000 0.000 0.268 248 G C -0.279 174.571 174.900 -0.083 0.000 1.213 248 G CA -0.202 44.859 45.100 -0.065 0.000 0.926 248 G HN 0.137 nan 8.290 nan 0.000 0.523 249 P HA 0.049 nan 4.420 nan 0.000 0.221 249 P C 0.936 178.183 177.300 -0.089 0.000 1.155 249 P CA 1.066 63.925 63.100 -0.401 0.000 0.812 249 P CB 0.163 31.413 31.700 -0.749 0.000 0.801 250 T N -4.605 109.978 114.554 0.049 0.000 2.926 250 T HA 0.284 4.634 4.350 -0.000 0.000 0.289 250 T C 0.901 175.743 174.700 0.237 0.000 1.054 250 T CA -0.424 61.812 62.100 0.227 0.000 1.015 250 T CB 0.979 70.034 68.868 0.313 0.000 1.167 250 T HN -0.141 nan 8.240 nan 0.000 0.526 251 H N -0.082 119.090 119.070 0.171 0.000 2.541 251 H HA 0.115 4.671 4.556 -0.000 0.000 0.289 251 H C -0.418 174.741 175.328 -0.282 0.000 1.054 251 H CA 0.578 56.558 56.048 -0.114 0.000 1.250 251 H CB -0.572 28.966 29.762 -0.374 0.000 1.369 251 H HN 0.484 nan 8.280 nan 0.000 0.578 252 F N 1.133 121.051 119.950 -0.052 0.000 2.389 252 F HA 0.286 4.813 4.527 -0.000 0.000 0.327 252 F C -1.551 174.188 175.800 -0.101 0.000 1.204 252 F CA -2.723 55.181 58.000 -0.159 0.000 1.209 252 F CB 1.381 40.248 39.000 -0.223 0.000 1.460 252 F HN 0.059 nan 8.300 nan 0.000 0.537 253 P HA -0.245 nan 4.420 nan 0.000 0.218 253 P C 1.634 178.953 177.300 0.031 0.000 1.148 253 P CA 1.549 64.661 63.100 0.020 0.000 0.822 253 P CB 0.265 31.962 31.700 -0.004 0.000 0.784 254 A N -0.424 122.425 122.820 0.049 0.000 1.978 254 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 254 A C 2.296 179.923 177.584 0.072 0.000 1.170 254 A CA 1.467 53.553 52.037 0.082 0.000 0.636 254 A CB -1.349 17.702 19.000 0.085 0.000 0.810 254 A HN 0.181 nan 8.150 nan 0.000 0.448 255 I N -0.429 120.158 120.570 0.028 0.000 2.512 255 I HA -0.069 4.100 4.170 -0.000 0.000 0.247 255 I C 1.916 177.976 176.117 -0.095 0.000 1.094 255 I CA 1.329 62.635 61.300 0.009 0.000 1.427 255 I CB -0.326 37.645 38.000 -0.048 0.000 1.149 255 I HN 0.460 nan 8.210 nan 0.000 0.438 256 D N 0.898 121.269 120.400 -0.048 0.000 2.346 256 D HA -0.047 4.593 4.640 -0.000 0.000 0.206 256 D C 0.681 176.934 176.300 -0.078 0.000 1.001 256 D CA 0.531 54.483 54.000 -0.081 0.000 0.871 256 D CB 0.050 40.823 40.800 -0.046 0.000 0.943 256 D HN 0.236 nan 8.370 nan 0.000 0.518 257 V N -2.799 117.086 119.914 -0.048 0.000 2.502 257 V HA 0.408 4.528 4.120 -0.000 0.000 0.261 257 V C -2.179 173.906 176.094 -0.015 0.000 0.996 257 V CA -1.303 60.973 62.300 -0.041 0.000 1.095 257 V CB 1.170 32.970 31.823 -0.038 0.000 1.325 257 V HN -0.192 nan 8.190 nan 0.000 0.574 258 P HA -0.102 nan 4.420 nan 0.000 0.219 258 P C 1.231 178.551 177.300 0.034 0.000 1.150 258 P CA 1.766 64.886 63.100 0.034 0.000 0.814 258 P CB 0.316 32.056 31.700 0.068 0.000 0.787 259 D N 0.348 120.758 120.400 0.018 0.000 2.123 259 D HA -0.195 4.445 4.640 -0.000 0.000 0.196 259 D C 1.858 178.173 176.300 0.024 0.000 0.992 259 D CA 1.163 55.175 54.000 0.019 0.000 0.833 259 D CB -0.738 40.066 40.800 0.008 0.000 0.954 259 D HN 0.075 nan 8.370 nan 0.000 0.455 260 R N 0.827 121.342 120.500 0.025 0.000 2.075 260 R HA 0.097 4.437 4.340 -0.000 0.000 0.232 260 R C 2.520 178.893 176.300 0.122 0.000 1.126 260 R CA 1.177 57.313 56.100 0.060 0.000 0.963 260 R CB -0.888 29.432 30.300 0.033 0.000 0.858 260 R HN 0.342 nan 8.270 nan 0.000 0.435 261 A N 1.436 124.290 122.820 0.056 0.000 1.902 261 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 261 A C 2.420 180.029 177.584 0.043 0.000 1.181 261 A CA 1.849 53.910 52.037 0.039 0.000 0.623 261 A CB -0.581 18.436 19.000 0.027 0.000 0.818 261 A HN 0.350 nan 8.150 nan 0.000 0.443 262 A N -0.742 122.095 122.820 0.028 0.000 1.908 262 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 262 A C 2.254 179.831 177.584 -0.012 0.000 1.181 262 A CA 1.812 53.847 52.037 -0.003 0.000 0.627 262 A CB -1.015 17.994 19.000 0.015 0.000 0.818 262 A HN 0.422 nan 8.150 nan 0.000 0.445 263 V N -0.180 119.734 119.914 -0.000 0.000 2.407 263 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 263 V C 2.386 178.388 176.094 -0.154 0.000 1.055 263 V CA 2.140 64.398 62.300 -0.069 0.000 1.049 263 V CB -0.902 30.863 31.823 -0.096 0.000 0.662 263 V HN 0.680 nan 8.190 nan 0.000 0.455 264 H N -1.084 117.927 119.070 -0.097 0.000 2.428 264 H HA 0.006 4.562 4.556 -0.000 0.000 0.296 264 H C 2.334 177.555 175.328 -0.179 0.000 1.062 264 H CA 1.694 57.646 56.048 -0.160 0.000 1.350 264 H CB 0.152 29.778 29.762 -0.226 0.000 1.403 264 H HN 0.388 nan 8.280 nan 0.000 0.533 265 I N 0.727 121.271 120.570 -0.043 0.000 2.202 265 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 265 I C 2.687 178.752 176.117 -0.087 0.000 1.091 265 I CA 0.958 62.198 61.300 -0.100 0.000 1.368 265 I CB -0.162 37.740 38.000 -0.163 0.000 1.058 265 I HN 0.085 nan 8.210 nan 0.000 0.410 266 R N 0.471 120.921 120.500 -0.084 0.000 2.091 266 R HA -0.250 4.090 4.340 -0.000 0.000 0.238 266 R C 2.256 178.609 176.300 0.089 0.000 1.136 266 R CA 1.894 57.999 56.100 0.008 0.000 0.959 266 R CB -0.454 29.891 30.300 0.076 0.000 0.856 266 R HN 0.471 nan 8.270 nan 0.000 0.437 267 E N 0.066 120.310 120.200 0.073 0.000 2.051 267 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 267 E C 1.597 178.349 176.600 0.254 0.000 0.991 267 E CA 1.169 57.644 56.400 0.125 0.000 0.799 267 E CB -0.031 29.715 29.700 0.078 0.000 0.748 267 E HN 0.173 nan 8.360 nan 0.000 0.449 268 F N 0.773 120.719 119.950 -0.007 0.000 2.234 268 F HA 0.022 4.549 4.527 -0.000 0.000 0.299 268 F C 2.366 178.168 175.800 0.004 0.000 1.087 268 F CA 0.887 58.887 58.000 0.001 0.000 1.340 268 F CB -0.908 38.093 39.000 0.002 0.000 1.031 268 F HN 0.122 nan 8.300 nan 0.000 0.500 269 A N -0.601 122.324 122.820 0.174 0.000 1.877 269 A HA -0.189 4.130 4.320 -0.000 0.000 0.216 269 A C 2.268 179.945 177.584 0.155 0.000 1.186 269 A CA 2.350 54.477 52.037 0.150 0.000 0.620 269 A CB -1.290 17.812 19.000 0.170 0.000 0.822 269 A HN 0.331 nan 8.150 nan 0.000 0.443 270 T N 0.182 114.826 114.554 0.149 0.000 2.867 270 T HA 0.069 4.419 4.350 -0.000 0.000 0.268 270 T C 2.111 176.837 174.700 0.044 0.000 1.057 270 T CA 1.247 63.406 62.100 0.099 0.000 1.136 270 T CB -0.320 68.602 68.868 0.089 0.000 0.874 270 T HN 0.582 nan 8.240 nan 0.000 0.466 271 A N 1.168 124.001 122.820 0.021 0.000 1.930 271 A HA 0.045 4.365 4.320 -0.000 0.000 0.217 271 A C 2.196 179.750 177.584 -0.051 0.000 1.175 271 A CA 0.958 52.972 52.037 -0.039 0.000 0.627 271 A CB -0.654 18.274 19.000 -0.120 0.000 0.815 271 A HN 0.522 nan 8.150 nan 0.000 0.443 272 I N -0.869 119.679 120.570 -0.037 0.000 2.315 272 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 272 I C 2.460 178.572 176.117 -0.010 0.000 1.117 272 I CA 1.075 62.356 61.300 -0.032 0.000 1.404 272 I CB -0.244 37.745 38.000 -0.018 0.000 1.071 272 I HN 0.209 nan 8.210 nan 0.000 0.419 273 R N 0.601 121.109 120.500 0.014 0.000 2.316 273 R HA -0.037 4.303 4.340 -0.000 0.000 0.202 273 R C 0.634 176.933 176.300 -0.001 0.000 1.029 273 R CA 0.620 56.727 56.100 0.012 0.000 1.018 273 R CB -0.018 30.298 30.300 0.027 0.000 0.888 273 R HN 0.501 nan 8.270 nan 0.000 0.471 274 Q N 0.108 119.903 119.800 -0.008 0.000 2.233 274 Q HA 0.218 4.558 4.340 -0.000 0.000 0.340 274 Q C 0.026 176.014 176.000 -0.020 0.000 0.899 274 Q CA -0.065 55.730 55.803 -0.012 0.000 1.139 274 Q CB 1.651 30.383 28.738 -0.010 0.000 1.273 274 Q HN 0.330 nan 8.270 nan 0.000 0.431 275 G N 0.000 108.786 108.800 -0.023 0.000 5.446 275 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 275 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 275 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 275 G HN 0.000 nan 8.290 nan 0.000 0.925