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 3m8z_1_B DATA FIRST_RESID 3 DATA SEQUENCE KYKRIFLVVM DSVGIGEAPD AEQFGDLGSD TIGHIAEHMN GLQMPNMVKL DATA SEQUENCE GLGNIREMKG ISKVEKPLGY YTKMQEKSTG KDXMTGHWEI MGLYIDTPFQ DATA SEQUENCE VFPEGFPKEL LDELEEKTGR KIIGNKPASG TEILDELGQE QMETGSLIVY DATA SEQUENCE TSADSVLQIA AHEEVVPLDE LYKICKIARE LTLDEKYMVG RVIARPFVGE DATA SEQUENCE PGNFTRTPNR HDYALKPFGR TVMNELKDSD YDVIAIGKIS DIYDGEGVTE DATA SEQUENCE SLRTKSNMDG MDKLVDTLNM DFTGLSFLNL VDFDALFGHR RDPQGYGEAL DATA SEQUENCE QEYDARLPEV FAKLKEDDLL LITADHGNDP IHPGTDHTRE YVPLLAYSPS DATA SEQUENCE MKEGGQELPL RQTFADIGAT VAENFGVKMP EYGTSFLNEL 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.280 176.600 -0.534 0.000 0.988 3 K CA 0.000 56.013 56.287 -0.457 0.000 0.838 3 K CB 0.000 32.151 32.500 -0.581 0.000 1.064 4 Y N 2.621 122.762 120.300 -0.265 0.000 2.323 4 Y HA 0.302 4.853 4.550 0.002 0.000 0.331 4 Y C 1.120 176.897 175.900 -0.205 0.000 1.092 4 Y CA -0.269 57.702 58.100 -0.215 0.000 1.150 4 Y CB 1.755 40.086 38.460 -0.215 0.000 1.200 4 Y HN 0.125 nan 8.280 nan 0.000 0.472 5 K N 2.387 122.840 120.400 0.089 0.000 2.103 5 K HA 0.079 4.400 4.320 0.002 0.000 0.204 5 K C -0.186 176.531 176.600 0.196 0.000 1.052 5 K CA 1.090 57.459 56.287 0.137 0.000 0.945 5 K CB 0.305 32.838 32.500 0.054 0.000 0.722 5 K HN 0.674 nan 8.250 nan 0.000 0.443 6 R N 0.384 120.933 120.500 0.081 0.000 2.621 6 R HA 0.443 4.784 4.340 0.002 0.000 0.284 6 R C -1.073 175.214 176.300 -0.022 0.000 0.998 6 R CA -0.633 55.419 56.100 -0.080 0.000 0.895 6 R CB 2.038 32.030 30.300 -0.514 0.000 1.195 6 R HN 0.021 nan 8.270 nan 0.000 0.450 7 I N 2.848 123.398 120.570 -0.034 0.000 2.436 7 I HA 0.367 4.538 4.170 0.002 0.000 0.289 7 I C -0.965 175.038 176.117 -0.191 0.000 1.010 7 I CA -0.714 60.553 61.300 -0.055 0.000 1.098 7 I CB 1.444 39.455 38.000 0.018 0.000 1.266 7 I HN 0.403 nan 8.210 nan 0.000 0.434 8 F N 6.912 126.933 119.950 0.118 0.000 2.361 8 F HA 0.415 4.943 4.527 0.001 0.000 0.364 8 F C -0.263 175.595 175.800 0.097 0.000 1.117 8 F CA -0.707 57.385 58.000 0.153 0.000 1.071 8 F CB 1.375 40.481 39.000 0.177 0.000 1.188 8 F HN 0.210 nan 8.300 nan 0.000 0.464 9 L N 5.441 126.770 121.223 0.177 0.000 2.305 9 L HA 0.732 5.073 4.340 0.002 0.000 0.284 9 L C -1.147 175.867 176.870 0.241 0.000 1.013 9 L CA -0.657 54.224 54.840 0.068 0.000 0.819 9 L CB 1.400 43.273 42.059 -0.310 0.000 1.227 9 L HN 0.314 nan 8.230 nan 0.000 0.417 10 V N 6.165 126.221 119.914 0.236 0.000 2.378 10 V HA 0.425 4.546 4.120 0.002 0.000 0.288 10 V C -0.320 175.902 176.094 0.212 0.000 1.016 10 V CA -0.707 61.756 62.300 0.272 0.000 0.840 10 V CB 1.747 33.730 31.823 0.266 0.000 0.994 10 V HN 0.511 nan 8.190 nan 0.000 0.431 11 V N 6.703 126.774 119.914 0.260 0.000 2.348 11 V HA 0.356 4.477 4.120 0.002 0.000 0.270 11 V C 0.306 176.460 176.094 0.100 0.000 1.037 11 V CA -0.270 62.118 62.300 0.147 0.000 0.872 11 V CB 1.284 33.215 31.823 0.180 0.000 1.002 11 V HN 0.838 nan 8.190 nan 0.000 0.464 12 M N 4.571 124.176 119.600 0.009 0.000 2.201 12 M HA 0.248 4.729 4.480 0.002 0.000 0.345 12 M C 0.141 176.455 176.300 0.022 0.000 1.352 12 M CA -0.022 55.289 55.300 0.018 0.000 1.218 12 M CB 0.158 32.595 32.600 -0.272 0.000 1.512 12 M HN 0.525 nan 8.290 nan 0.000 0.447 13 D N 2.793 123.292 120.400 0.165 0.000 2.417 13 D HA 0.016 4.657 4.640 0.002 0.000 0.250 13 D C 0.638 176.898 176.300 -0.068 0.000 1.166 13 D CA 1.016 55.025 54.000 0.015 0.000 0.881 13 D CB 0.733 41.576 40.800 0.072 0.000 1.164 13 D HN 0.940 nan 8.370 nan 0.000 0.467 14 S N 1.153 116.601 115.700 -0.420 0.000 2.857 14 S HA -0.202 4.269 4.470 0.002 0.000 0.268 14 S C 0.219 174.740 174.600 -0.132 0.000 1.297 14 S CA 0.717 58.672 58.200 -0.409 0.000 1.280 14 S CB -2.058 61.088 63.200 -0.091 0.000 1.562 14 S HN 0.275 nan 8.310 nan 0.000 0.661 15 V N 2.840 122.658 119.914 -0.160 0.000 2.149 15 V HA 0.584 4.705 4.120 0.002 0.000 0.245 15 V C 1.448 177.436 176.094 -0.177 0.000 1.349 15 V CA 0.144 62.338 62.300 -0.176 0.000 1.289 15 V CB -0.507 31.121 31.823 -0.325 0.000 1.401 15 V HN 0.720 nan 8.190 nan 0.000 0.501 16 G N 2.236 110.951 108.800 -0.142 0.000 2.507 16 G HA2 0.494 4.455 3.960 0.002 0.000 0.271 16 G HA3 0.494 4.455 3.960 0.002 0.000 0.271 16 G C 0.096 174.936 174.900 -0.099 0.000 1.189 16 G CA -0.459 44.581 45.100 -0.101 0.000 0.859 16 G HN 0.615 nan 8.290 nan 0.000 0.542 17 I N 0.823 121.368 120.570 -0.041 0.000 3.569 17 I HA 0.487 4.658 4.170 0.002 0.000 0.334 17 I C 0.583 176.705 176.117 0.008 0.000 1.570 17 I CA 0.556 61.832 61.300 -0.041 0.000 1.082 17 I CB -0.313 37.660 38.000 -0.044 0.000 1.323 17 I HN 0.949 nan 8.210 nan 0.000 0.489 18 G N 1.683 110.485 108.800 0.003 0.000 2.592 18 G HA2 -0.103 3.858 3.960 0.002 0.000 0.685 18 G HA3 -0.103 3.858 3.960 0.002 0.000 0.685 18 G C -0.620 174.316 174.900 0.059 0.000 1.278 18 G CA -0.528 44.583 45.100 0.019 0.000 0.822 18 G HN 0.501 nan 8.290 nan 0.000 0.652 19 E N 0.724 120.925 120.200 0.001 0.000 2.568 19 E HA 0.403 4.754 4.350 0.002 0.000 0.262 19 E C 0.820 177.333 176.600 -0.145 0.000 0.961 19 E CA 0.289 56.656 56.400 -0.056 0.000 0.945 19 E CB 0.799 30.488 29.700 -0.019 0.000 0.924 19 E HN 1.628 nan 8.360 nan 0.000 0.467 20 A N 4.268 126.898 122.820 -0.316 0.000 2.313 20 A HA 0.256 4.577 4.320 0.002 0.000 0.261 20 A C -1.480 175.924 177.584 -0.299 0.000 1.090 20 A CA -1.338 50.342 52.037 -0.596 0.000 0.807 20 A CB 0.042 18.745 19.000 -0.496 0.000 1.055 20 A HN 0.648 nan 8.150 nan 0.000 0.492 21 P HA -0.128 nan 4.420 nan 0.000 0.219 21 P C 0.159 177.450 177.300 -0.015 0.000 1.146 21 P CA 1.710 64.771 63.100 -0.064 0.000 0.808 21 P CB 0.040 31.730 31.700 -0.017 0.000 0.779 22 D N -1.858 118.536 120.400 -0.010 0.000 2.388 22 D HA 0.179 4.820 4.640 0.002 0.000 0.221 22 D C 1.405 177.824 176.300 0.199 0.000 1.133 22 D CA -0.215 53.843 54.000 0.096 0.000 0.831 22 D CB -0.783 40.107 40.800 0.150 0.000 0.962 22 D HN 0.004 nan 8.370 nan 0.000 0.502 23 A N 1.027 123.901 122.820 0.089 0.000 1.978 23 A HA -0.265 4.056 4.320 0.002 0.000 0.220 23 A C 2.108 179.812 177.584 0.199 0.000 1.170 23 A CA 1.625 53.731 52.037 0.115 0.000 0.636 23 A CB -0.693 18.307 19.000 0.001 0.000 0.810 23 A HN 0.364 nan 8.150 nan 0.000 0.448 24 E N 0.154 120.432 120.200 0.130 0.000 2.118 24 E HA -0.297 4.054 4.350 0.002 0.000 0.195 24 E C 2.197 178.847 176.600 0.083 0.000 0.992 24 E CA 1.524 57.982 56.400 0.097 0.000 0.804 24 E CB -0.203 29.532 29.700 0.058 0.000 0.741 24 E HN 0.898 nan 8.360 nan 0.000 0.458 25 Q N -0.841 118.994 119.800 0.059 0.000 2.436 25 Q HA -0.126 4.215 4.340 0.002 0.000 0.209 25 Q C 1.104 176.970 176.000 -0.223 0.000 0.965 25 Q CA 0.971 56.711 55.803 -0.105 0.000 0.910 25 Q CB -0.096 28.520 28.738 -0.204 0.000 0.980 25 Q HN 0.350 nan 8.270 nan 0.000 0.491 26 F N 0.328 120.271 119.950 -0.013 0.000 2.695 26 F HA 0.378 4.906 4.527 0.001 0.000 0.303 26 F C 1.363 177.172 175.800 0.015 0.000 1.091 26 F CA 0.305 58.298 58.000 -0.013 0.000 1.300 26 F CB 0.883 39.867 39.000 -0.027 0.000 1.071 26 F HN 0.225 nan 8.300 nan 0.000 0.578 27 G N 0.712 109.624 108.800 0.186 0.000 2.176 27 G HA2 -0.264 3.697 3.960 0.002 0.000 0.252 27 G HA3 -0.264 3.697 3.960 0.002 0.000 0.252 27 G C 0.179 175.226 174.900 0.245 0.000 1.024 27 G CA 0.401 45.602 45.100 0.168 0.000 0.755 27 G HN 0.333 nan 8.290 nan 0.000 0.507 28 D N 0.048 120.565 120.400 0.195 0.000 2.462 28 D HA 0.204 4.845 4.640 0.002 0.000 0.221 28 D C 1.561 177.928 176.300 0.112 0.000 1.173 28 D CA -0.264 53.791 54.000 0.093 0.000 0.831 28 D CB 0.209 40.966 40.800 -0.072 0.000 1.001 28 D HN 0.484 nan 8.370 nan 0.000 0.499 29 L N 0.139 121.452 121.223 0.150 0.000 2.514 29 L HA 0.142 4.483 4.340 0.002 0.000 0.280 29 L C 1.744 178.711 176.870 0.163 0.000 1.223 29 L CA 0.812 55.724 54.840 0.120 0.000 0.864 29 L CB 0.370 42.488 42.059 0.098 0.000 1.118 29 L HN 0.306 nan 8.230 nan 0.000 0.494 30 G N 1.545 110.422 108.800 0.127 0.000 2.205 30 G HA2 -0.304 3.657 3.960 0.002 0.000 0.261 30 G HA3 -0.304 3.657 3.960 0.002 0.000 0.261 30 G C 0.342 175.371 174.900 0.216 0.000 0.980 30 G CA 0.289 45.489 45.100 0.166 0.000 0.632 30 G HN 0.793 nan 8.290 nan 0.000 0.533 31 S N -0.049 115.734 115.700 0.138 0.000 2.562 31 S HA 0.497 4.968 4.470 0.002 0.000 0.281 31 S C -0.282 174.293 174.600 -0.042 0.000 1.333 31 S CA 0.535 58.776 58.200 0.069 0.000 1.052 31 S CB 2.141 65.251 63.200 -0.150 0.000 0.884 31 S HN 0.671 nan 8.310 nan 0.000 0.506 32 D N 1.071 121.399 120.400 -0.120 0.000 2.362 32 D HA 0.211 4.852 4.640 0.002 0.000 0.228 32 D C 0.658 176.804 176.300 -0.257 0.000 1.326 32 D CA -0.357 53.462 54.000 -0.302 0.000 0.927 32 D CB 0.575 41.002 40.800 -0.622 0.000 1.501 32 D HN 0.467 nan 8.370 nan 0.000 0.519 33 T N 2.232 116.685 114.554 -0.167 0.000 2.614 33 T HA -0.058 4.293 4.350 0.002 0.000 0.263 33 T C 2.105 176.637 174.700 -0.279 0.000 1.055 33 T CA 1.185 63.164 62.100 -0.201 0.000 1.162 33 T CB -0.050 68.699 68.868 -0.199 0.000 0.863 33 T HN 0.462 nan 8.240 nan 0.000 0.414 34 I N 1.111 121.527 120.570 -0.258 0.000 2.226 34 I HA -0.088 4.083 4.170 0.002 0.000 0.245 34 I C 2.899 178.910 176.117 -0.176 0.000 1.100 34 I CA 1.290 62.447 61.300 -0.238 0.000 1.374 34 I CB -0.785 37.103 38.000 -0.186 0.000 1.057 34 I HN 0.336 nan 8.210 nan 0.000 0.413 35 G N -0.249 108.441 108.800 -0.184 0.000 2.418 35 G HA2 -0.248 3.713 3.960 0.002 0.000 0.217 35 G HA3 -0.248 3.713 3.960 0.002 0.000 0.217 35 G C 1.438 176.286 174.900 -0.086 0.000 1.158 35 G CA 0.872 45.874 45.100 -0.162 0.000 0.771 35 G HN 0.467 nan 8.290 nan 0.000 0.545 36 H N -0.365 118.668 119.070 -0.063 0.000 2.436 36 H HA 0.164 4.721 4.556 0.002 0.000 0.294 36 H C 2.573 177.882 175.328 -0.031 0.000 1.048 36 H CA 0.319 56.347 56.048 -0.034 0.000 1.353 36 H CB 0.170 29.916 29.762 -0.026 0.000 1.414 36 H HN 0.305 nan 8.280 nan 0.000 0.536 37 I N 0.649 121.226 120.570 0.012 0.000 2.179 37 I HA -0.256 3.915 4.170 0.002 0.000 0.242 37 I C 2.736 178.871 176.117 0.029 0.000 1.088 37 I CA 0.909 62.191 61.300 -0.029 0.000 1.357 37 I CB -0.251 37.628 38.000 -0.201 0.000 1.051 37 I HN 0.291 nan 8.210 nan 0.000 0.409 38 A N 0.415 123.228 122.820 -0.011 0.000 1.908 38 A HA -0.248 4.073 4.320 0.002 0.000 0.218 38 A C 2.225 179.822 177.584 0.023 0.000 1.181 38 A CA 1.851 53.885 52.037 -0.005 0.000 0.627 38 A CB -0.623 18.358 19.000 -0.032 0.000 0.818 38 A HN 0.465 nan 8.150 nan 0.000 0.445 39 E N -1.625 118.607 120.200 0.053 0.000 2.077 39 E HA -0.230 4.121 4.350 0.002 0.000 0.193 39 E C 1.969 178.606 176.600 0.061 0.000 0.989 39 E CA 1.377 57.814 56.400 0.061 0.000 0.800 39 E CB -0.286 29.476 29.700 0.103 0.000 0.746 39 E HN 0.885 nan 8.360 nan 0.000 0.452 40 H N 0.255 119.332 119.070 0.012 0.000 2.353 40 H HA -0.045 4.512 4.556 0.002 0.000 0.300 40 H C 1.765 177.093 175.328 -0.001 0.000 1.090 40 H CA 1.420 57.471 56.048 0.004 0.000 1.327 40 H CB 0.175 29.941 29.762 0.007 0.000 1.383 40 H HN 0.015 nan 8.280 nan 0.000 0.508 41 M N 0.238 119.852 119.600 0.024 0.000 2.630 41 M HA -0.034 4.447 4.480 0.002 0.000 0.254 41 M C 0.745 177.010 176.300 -0.058 0.000 1.092 41 M CA 0.561 55.849 55.300 -0.020 0.000 1.087 41 M CB -1.076 31.540 32.600 0.027 0.000 1.453 41 M HN 0.377 nan 8.290 nan 0.000 0.509 42 N N 1.995 120.659 118.700 -0.061 0.000 2.727 42 N HA -0.123 4.617 4.740 0.002 0.000 0.249 42 N C -0.077 175.415 175.510 -0.031 0.000 1.048 42 N CA 1.229 54.250 53.050 -0.047 0.000 0.714 42 N CB -1.010 37.441 38.487 -0.060 0.000 0.959 42 N HN 0.723 nan 8.380 nan 0.000 0.544 43 G N -0.735 108.053 108.800 -0.022 0.000 3.435 43 G HA2 0.061 4.022 3.960 0.002 0.000 0.683 43 G HA3 0.061 4.022 3.960 0.002 0.000 0.683 43 G C -1.001 173.889 174.900 -0.017 0.000 1.189 43 G CA -0.384 44.703 45.100 -0.020 0.000 1.069 43 G HN 0.461 nan 8.290 nan 0.000 0.508 44 L N 2.098 123.311 121.223 -0.017 0.000 2.319 44 L HA 0.513 4.854 4.340 0.002 0.000 0.280 44 L C 0.892 177.754 176.870 -0.014 0.000 1.099 44 L CA -0.002 54.830 54.840 -0.013 0.000 0.828 44 L CB 1.041 43.087 42.059 -0.023 0.000 1.150 44 L HN 0.612 nan 8.230 nan 0.000 0.442 45 Q N 6.516 126.311 119.800 -0.007 0.000 2.490 45 Q HA 0.329 4.670 4.340 0.002 0.000 0.226 45 Q C -0.588 175.408 176.000 -0.007 0.000 1.132 45 Q CA 0.388 56.185 55.803 -0.010 0.000 0.928 45 Q CB 0.421 29.154 28.738 -0.009 0.000 1.299 45 Q HN 0.596 nan 8.270 nan 0.000 0.528 46 M N 3.221 122.814 119.600 -0.013 0.000 2.944 46 M HA 0.198 4.679 4.480 0.002 0.000 0.235 46 M C -1.882 174.404 176.300 -0.023 0.000 1.188 46 M CA -1.561 53.733 55.300 -0.010 0.000 0.688 46 M CB 1.106 33.711 32.600 0.008 0.000 1.406 46 M HN 0.218 nan 8.290 nan 0.000 0.479 47 P HA -0.104 nan 4.420 nan 0.000 0.220 47 P C 0.333 177.624 177.300 -0.016 0.000 1.148 47 P CA 1.627 64.711 63.100 -0.028 0.000 0.803 47 P CB 0.063 31.747 31.700 -0.028 0.000 0.782 48 N N -0.958 117.733 118.700 -0.014 0.000 2.250 48 N HA 0.007 4.748 4.740 0.002 0.000 0.181 48 N C 1.941 177.502 175.510 0.084 0.000 1.017 48 N CA 0.813 53.894 53.050 0.051 0.000 0.866 48 N CB -0.423 38.035 38.487 -0.049 0.000 0.985 48 N HN -0.061 nan 8.380 nan 0.000 0.429 49 M N 0.479 120.097 119.600 0.031 0.000 2.159 49 M HA -0.063 4.418 4.480 0.002 0.000 0.263 49 M C 1.904 178.196 176.300 -0.014 0.000 1.063 49 M CA 0.947 56.272 55.300 0.042 0.000 1.110 49 M CB -0.703 31.932 32.600 0.059 0.000 1.374 49 M HN 0.038 nan 8.290 nan 0.000 0.411 50 V N 0.451 120.344 119.914 -0.034 0.000 2.343 50 V HA -0.282 3.839 4.120 0.002 0.000 0.247 50 V C 2.328 178.365 176.094 -0.096 0.000 1.051 50 V CA 1.685 63.942 62.300 -0.072 0.000 1.036 50 V CB -0.655 31.129 31.823 -0.064 0.000 0.654 50 V HN 0.459 nan 8.190 nan 0.000 0.451 51 K N -0.336 120.019 120.400 -0.074 0.000 2.103 51 K HA -0.129 4.192 4.320 0.002 0.000 0.207 51 K C 2.029 178.516 176.600 -0.189 0.000 1.048 51 K CA 1.307 57.525 56.287 -0.116 0.000 0.930 51 K CB -0.275 32.175 32.500 -0.084 0.000 0.716 51 K HN 0.374 nan 8.250 nan 0.000 0.444 52 L N -0.866 120.255 121.223 -0.170 0.000 2.201 52 L HA -0.070 4.271 4.340 0.002 0.000 0.212 52 L C 1.278 178.063 176.870 -0.141 0.000 1.105 52 L CA 1.067 55.788 54.840 -0.197 0.000 0.775 52 L CB -0.062 41.942 42.059 -0.093 0.000 0.913 52 L HN 0.541 nan 8.230 nan 0.000 0.440 53 G N -1.124 107.572 108.800 -0.174 0.000 2.155 53 G HA2 -0.216 3.745 3.960 0.002 0.000 0.130 53 G HA3 -0.216 3.745 3.960 0.002 0.000 0.130 53 G C 0.501 175.220 174.900 -0.302 0.000 1.027 53 G CA 0.081 44.992 45.100 -0.315 0.000 0.705 53 G HN 0.121 nan 8.290 nan 0.000 0.496 54 L N 1.441 122.568 121.223 -0.161 0.000 2.043 54 L HA 0.180 4.521 4.340 0.002 0.000 0.212 54 L C 2.546 179.322 176.870 -0.157 0.000 1.075 54 L CA 3.553 58.321 54.840 -0.121 0.000 0.752 54 L CB -0.657 41.362 42.059 -0.068 0.000 0.891 54 L HN 0.379 nan 8.230 nan 0.000 0.432 55 G N -1.255 107.441 108.800 -0.173 0.000 2.484 55 G HA2 -0.225 3.736 3.960 0.002 0.000 0.218 55 G HA3 -0.225 3.736 3.960 0.002 0.000 0.218 55 G C 1.381 176.154 174.900 -0.213 0.000 1.130 55 G CA 0.611 45.614 45.100 -0.161 0.000 0.784 55 G HN 0.535 nan 8.290 nan 0.000 0.543 56 N N 0.348 118.829 118.700 -0.365 0.000 2.331 56 N HA -0.013 4.728 4.740 0.002 0.000 0.180 56 N C 2.071 177.391 175.510 -0.318 0.000 1.019 56 N CA 0.589 53.330 53.050 -0.515 0.000 0.881 56 N CB 0.044 37.801 38.487 -1.217 0.000 0.972 56 N HN 0.348 nan 8.380 nan 0.000 0.435 57 I N 0.029 120.469 120.570 -0.216 0.000 2.193 57 I HA -0.091 4.080 4.170 0.002 0.000 0.240 57 I C 1.029 177.107 176.117 -0.065 0.000 1.084 57 I CA 0.921 62.202 61.300 -0.032 0.000 1.365 57 I CB 0.113 38.098 38.000 -0.024 0.000 1.064 57 I HN -0.051 nan 8.210 nan 0.000 0.410 58 R N 0.706 121.151 120.500 -0.091 0.000 2.522 58 R HA 0.233 4.574 4.340 0.002 0.000 0.273 58 R C -1.229 175.020 176.300 -0.085 0.000 1.133 58 R CA -0.451 55.600 56.100 -0.081 0.000 0.969 58 R CB 1.701 31.954 30.300 -0.078 0.000 1.235 58 R HN 0.070 nan 8.270 nan 0.000 0.433 59 E N 4.284 124.439 120.200 -0.074 0.000 2.289 59 E HA 0.267 4.618 4.350 0.002 0.000 0.278 59 E C -0.291 176.272 176.600 -0.060 0.000 1.032 59 E CA 0.194 56.552 56.400 -0.070 0.000 0.854 59 E CB 1.395 31.058 29.700 -0.061 0.000 1.046 59 E HN 0.318 nan 8.360 nan 0.000 0.409 60 M N 1.521 121.085 119.600 -0.060 0.000 2.704 60 M HA 0.300 4.781 4.480 0.002 0.000 0.284 60 M C -0.498 175.776 176.300 -0.044 0.000 1.275 60 M CA -0.931 54.337 55.300 -0.054 0.000 0.811 60 M CB 1.894 34.454 32.600 -0.067 0.000 1.741 60 M HN 0.124 nan 8.290 nan 0.000 0.458 61 K N 0.587 120.966 120.400 -0.034 0.000 2.419 61 K HA 0.271 4.592 4.320 0.002 0.000 0.282 61 K C 0.795 177.377 176.600 -0.030 0.000 1.056 61 K CA 1.402 57.673 56.287 -0.026 0.000 1.035 61 K CB -0.175 32.316 32.500 -0.015 0.000 0.921 61 K HN 0.819 nan 8.250 nan 0.000 0.472 62 G N 3.835 112.617 108.800 -0.031 0.000 2.176 62 G HA2 -0.255 3.706 3.960 0.002 0.000 0.253 62 G HA3 -0.255 3.706 3.960 0.002 0.000 0.253 62 G C 0.120 174.997 174.900 -0.038 0.000 0.979 62 G CA 0.193 45.274 45.100 -0.032 0.000 0.641 62 G HN 0.611 nan 8.290 nan 0.000 0.530 63 I N 2.211 122.753 120.570 -0.046 0.000 2.502 63 I HA 0.424 4.595 4.170 0.002 0.000 0.276 63 I C -0.003 176.075 176.117 -0.067 0.000 1.057 63 I CA -0.409 60.857 61.300 -0.057 0.000 1.163 63 I CB 1.556 39.520 38.000 -0.061 0.000 1.288 63 I HN 0.047 nan 8.210 nan 0.000 0.479 64 S N 4.690 120.349 115.700 -0.069 0.000 2.681 64 S HA 0.472 4.943 4.470 0.002 0.000 0.299 64 S C -0.209 174.331 174.600 -0.100 0.000 1.113 64 S CA -0.933 57.222 58.200 -0.075 0.000 1.013 64 S CB 1.689 64.852 63.200 -0.061 0.000 1.076 64 S HN 0.574 nan 8.310 nan 0.000 0.534 65 K N 0.105 120.440 120.400 -0.108 0.000 2.258 65 K HA 0.479 4.800 4.320 0.002 0.000 0.264 65 K C -0.298 176.226 176.600 -0.126 0.000 1.007 65 K CA -0.662 55.539 56.287 -0.144 0.000 0.941 65 K CB 0.263 32.681 32.500 -0.138 0.000 0.966 65 K HN 0.373 nan 8.250 nan 0.000 0.480 66 V N -1.016 118.806 119.914 -0.154 0.000 2.715 66 V HA 0.231 4.352 4.120 0.002 0.000 0.310 66 V C 1.011 177.040 176.094 -0.108 0.000 1.054 66 V CA -0.837 61.390 62.300 -0.121 0.000 0.928 66 V CB 1.587 33.335 31.823 -0.126 0.000 1.007 66 V HN 1.041 nan 8.190 nan 0.000 0.437 67 E N 2.298 122.451 120.200 -0.077 0.000 2.077 67 E HA -0.115 4.236 4.350 0.002 0.000 0.193 67 E C 1.096 177.662 176.600 -0.056 0.000 0.989 67 E CA 1.732 58.097 56.400 -0.058 0.000 0.800 67 E CB 0.150 29.823 29.700 -0.044 0.000 0.746 67 E HN 0.761 nan 8.360 nan 0.000 0.452 68 K N 0.929 121.289 120.400 -0.068 0.000 2.592 68 K HA 0.247 4.568 4.320 0.002 0.000 0.212 68 K C -2.628 173.917 176.600 -0.093 0.000 1.013 68 K CA -2.284 53.962 56.287 -0.067 0.000 1.034 68 K CB 1.085 33.552 32.500 -0.056 0.000 1.292 68 K HN 0.021 nan 8.250 nan 0.000 0.521 69 P HA -0.002 nan 4.420 nan 0.000 0.269 69 P C 0.778 178.000 177.300 -0.131 0.000 1.209 69 P CA -0.168 62.854 63.100 -0.130 0.000 0.776 69 P CB 1.039 32.672 31.700 -0.111 0.000 0.876 70 L N 0.786 121.882 121.223 -0.213 0.000 2.083 70 L HA -0.034 4.307 4.340 0.002 0.000 0.209 70 L C 1.608 178.456 176.870 -0.035 0.000 1.083 70 L CA 1.957 56.632 54.840 -0.275 0.000 0.752 70 L CB -0.709 40.869 42.059 -0.802 0.000 0.899 70 L HN 0.576 nan 8.230 nan 0.000 0.433 71 G N -3.080 105.715 108.800 -0.010 0.000 3.176 71 G HA2 0.436 4.397 3.960 0.002 0.000 0.272 71 G HA3 0.436 4.397 3.960 0.002 0.000 0.272 71 G C -1.671 173.275 174.900 0.076 0.000 1.349 71 G CA -0.589 44.617 45.100 0.176 0.000 0.953 71 G HN -0.183 nan 8.290 nan 0.000 0.559 72 Y N -0.489 119.881 120.300 0.118 0.000 2.316 72 Y HA 0.538 5.089 4.550 0.002 0.000 0.324 72 Y C -0.026 175.907 175.900 0.055 0.000 1.267 72 Y CA 0.118 58.231 58.100 0.021 0.000 1.311 72 Y CB 1.512 39.934 38.460 -0.064 0.000 1.267 72 Y HN 0.612 nan 8.280 nan 0.000 0.516 73 Y N -1.498 118.831 120.300 0.048 0.000 2.552 73 Y HA 0.768 5.319 4.550 0.002 0.000 0.337 73 Y C -0.626 175.230 175.900 -0.074 0.000 1.094 73 Y CA -1.077 57.000 58.100 -0.038 0.000 1.028 73 Y CB 1.858 40.285 38.460 -0.055 0.000 1.321 73 Y HN 0.670 nan 8.280 nan 0.000 0.456 74 T N 0.773 115.334 114.554 0.012 0.000 2.654 74 T HA 0.435 4.786 4.350 0.002 0.000 0.303 74 T C -2.057 172.609 174.700 -0.057 0.000 1.656 74 T CA -0.874 61.194 62.100 -0.054 0.000 0.971 74 T CB 1.220 69.993 68.868 -0.159 0.000 1.811 74 T HN 1.008 nan 8.240 nan 0.000 0.483 75 K N 0.786 121.132 120.400 -0.090 0.000 2.306 75 K HA 0.856 5.177 4.320 0.002 0.000 0.236 75 K C -0.792 175.808 176.600 -0.001 0.000 1.013 75 K CA -1.106 55.138 56.287 -0.072 0.000 0.857 75 K CB 1.911 34.327 32.500 -0.141 0.000 1.214 75 K HN 0.565 nan 8.250 nan 0.000 0.449 76 M N 1.198 120.863 119.600 0.109 0.000 2.465 76 M HA 0.269 4.749 4.480 0.002 0.000 0.316 76 M C -0.881 175.728 176.300 0.515 0.000 1.121 76 M CA -0.799 54.656 55.300 0.258 0.000 0.934 76 M CB 2.309 35.026 32.600 0.195 0.000 1.692 76 M HN 0.660 nan 8.290 nan 0.000 0.444 77 Q N 1.880 121.969 119.800 0.481 0.000 2.282 77 Q HA 0.306 4.646 4.340 0.002 0.000 0.260 77 Q C -1.085 174.986 176.000 0.118 0.000 0.964 77 Q CA -0.449 55.556 55.803 0.338 0.000 0.880 77 Q CB 1.964 30.855 28.738 0.255 0.000 1.286 77 Q HN 0.694 nan 8.270 nan 0.000 0.445 78 E N 2.627 122.709 120.200 -0.198 0.000 2.289 78 E HA 0.040 4.391 4.350 0.002 0.000 0.278 78 E C -0.153 176.265 176.600 -0.303 0.000 1.032 78 E CA -0.078 55.885 56.400 -0.729 0.000 0.854 78 E CB 0.978 30.196 29.700 -0.803 0.000 1.046 78 E HN 0.525 nan 8.360 nan 0.000 0.409 79 K N 1.703 121.966 120.400 -0.228 0.000 2.313 79 K HA 0.170 4.491 4.320 0.002 0.000 0.197 79 K C 0.029 176.682 176.600 0.090 0.000 1.061 79 K CA 0.148 56.439 56.287 0.008 0.000 0.980 79 K CB 0.420 32.980 32.500 0.101 0.000 0.888 79 K HN 0.351 nan 8.250 nan 0.000 0.502 80 S N 0.459 116.103 115.700 -0.093 0.000 2.576 80 S HA -0.008 4.463 4.470 0.002 0.000 0.272 80 S C 0.895 175.427 174.600 -0.114 0.000 1.352 80 S CA 0.025 58.061 58.200 -0.273 0.000 1.021 80 S CB 1.213 64.222 63.200 -0.318 0.000 0.887 80 S HN 0.329 nan 8.310 nan 0.000 0.542 81 T N 1.764 116.246 114.554 -0.120 0.000 2.746 81 T HA 0.027 4.378 4.350 0.002 0.000 0.267 81 T C 1.121 175.914 174.700 0.154 0.000 1.039 81 T CA 1.238 63.353 62.100 0.025 0.000 1.142 81 T CB -0.423 68.429 68.868 -0.027 0.000 0.866 81 T HN 0.731 nan 8.240 nan 0.000 0.444 82 G N 0.886 109.727 108.800 0.068 0.000 2.522 82 G HA2 0.492 4.453 3.960 0.002 0.000 0.304 82 G HA3 0.492 4.453 3.960 0.002 0.000 0.304 82 G C 0.164 175.085 174.900 0.036 0.000 1.210 82 G CA -0.724 44.449 45.100 0.120 0.000 0.960 82 G HN 0.472 nan 8.290 nan 0.000 0.497 83 K N -0.787 119.621 120.400 0.012 0.000 2.506 83 K HA 0.188 4.509 4.320 0.002 0.000 0.204 83 K C -0.167 176.430 176.600 -0.006 0.000 1.045 83 K CA -0.428 55.815 56.287 -0.074 0.000 1.074 83 K CB 0.368 32.722 32.500 -0.243 0.000 0.842 83 K HN 0.605 nan 8.250 nan 0.000 0.514 87 T N 0.600 114.854 114.554 -0.501 0.000 2.624 87 T HA -0.146 4.205 4.350 0.002 0.000 0.268 87 T C 1.645 176.345 174.700 -0.000 0.000 1.041 87 T CA 2.317 64.313 62.100 -0.174 0.000 1.159 87 T CB -0.896 67.939 68.868 -0.054 0.000 0.863 87 T HN 0.615 nan 8.240 nan 0.000 0.434 88 G N 0.745 109.602 108.800 0.096 0.000 2.446 88 G HA2 -0.257 3.704 3.960 0.002 0.000 0.217 88 G HA3 -0.257 3.704 3.960 0.002 0.000 0.217 88 G C 1.384 176.480 174.900 0.326 0.000 1.168 88 G CA 0.723 46.013 45.100 0.317 0.000 0.771 88 G HN 0.573 nan 8.290 nan 0.000 0.551 89 H N -1.018 118.134 119.070 0.136 0.000 2.357 89 H HA -0.070 4.487 4.556 0.002 0.000 0.301 89 H C 2.472 178.098 175.328 0.497 0.000 1.082 89 H CA 1.356 57.546 56.048 0.237 0.000 1.342 89 H CB 0.008 29.701 29.762 -0.116 0.000 1.389 89 H HN 0.433 nan 8.280 nan 0.000 0.511 90 W N 1.547 122.985 121.300 0.230 0.000 2.388 90 W HA -0.081 4.580 4.660 0.002 0.000 0.294 90 W C 2.443 179.131 176.519 0.282 0.000 1.212 90 W CA 0.449 57.956 57.345 0.269 0.000 1.271 90 W CB -0.915 28.607 29.460 0.103 0.000 1.126 90 W HN 0.326 nan 8.180 nan 0.000 0.535 91 E N 0.387 120.857 120.200 0.450 0.000 2.072 91 E HA -0.176 4.175 4.350 0.002 0.000 0.191 91 E C 2.120 178.967 176.600 0.410 0.000 0.985 91 E CA 1.385 57.993 56.400 0.347 0.000 0.801 91 E CB -0.395 29.414 29.700 0.182 0.000 0.750 91 E HN 0.140 nan 8.360 nan 0.000 0.452 92 I N 0.714 121.564 120.570 0.466 0.000 2.194 92 I HA -0.281 3.890 4.170 0.002 0.000 0.246 92 I C 2.001 178.306 176.117 0.312 0.000 1.093 92 I CA 0.905 62.427 61.300 0.370 0.000 1.355 92 I CB -0.084 38.088 38.000 0.287 0.000 1.046 92 I HN 0.275 nan 8.210 nan 0.000 0.413 93 M N -0.007 119.831 119.600 0.398 0.000 2.505 93 M HA 0.186 4.667 4.480 0.002 0.000 0.230 93 M C 1.236 177.684 176.300 0.245 0.000 1.153 93 M CA 0.597 56.071 55.300 0.290 0.000 0.997 93 M CB -0.313 32.467 32.600 0.301 0.000 1.606 93 M HN 0.458 nan 8.290 nan 0.000 0.481 94 G N 0.369 109.342 108.800 0.288 0.000 2.175 94 G HA2 -0.145 3.816 3.960 0.002 0.000 0.182 94 G HA3 -0.145 3.816 3.960 0.002 0.000 0.182 94 G C -0.022 175.126 174.900 0.412 0.000 1.003 94 G CA -0.471 44.802 45.100 0.288 0.000 0.666 94 G HN 0.396 nan 8.290 nan 0.000 0.506 95 L N -0.611 120.848 121.223 0.394 0.000 2.376 95 L HA 0.803 5.144 4.340 0.002 0.000 0.267 95 L C 0.049 177.027 176.870 0.179 0.000 1.035 95 L CA -1.540 53.538 54.840 0.397 0.000 0.800 95 L CB 1.319 43.578 42.059 0.333 0.000 1.290 95 L HN 0.137 nan 8.230 nan 0.000 0.462 96 Y N 1.416 121.580 120.300 -0.227 0.000 2.361 96 Y HA 0.518 5.069 4.550 0.002 0.000 0.337 96 Y C -1.011 174.858 175.900 -0.052 0.000 0.965 96 Y CA -0.915 56.962 58.100 -0.372 0.000 1.091 96 Y CB 1.195 39.061 38.460 -0.991 0.000 1.182 96 Y HN 0.202 nan 8.280 nan 0.000 0.450 97 I N 6.343 126.529 120.570 -0.640 0.000 2.359 97 I HA 0.144 4.315 4.170 0.002 0.000 0.284 97 I C 0.402 176.210 176.117 -0.515 0.000 1.018 97 I CA -0.377 60.758 61.300 -0.274 0.000 1.173 97 I CB 1.027 39.050 38.000 0.040 0.000 1.326 97 I HN 0.840 nan 8.210 nan 0.000 0.462 98 D N 4.053 124.265 120.400 -0.315 0.000 2.194 98 D HA -0.067 4.574 4.640 0.002 0.000 0.204 98 D C 0.305 176.561 176.300 -0.073 0.000 0.964 98 D CA 1.141 55.039 54.000 -0.170 0.000 0.846 98 D CB 0.586 41.418 40.800 0.054 0.000 0.962 98 D HN 0.402 nan 8.370 nan 0.000 0.490 99 T N 3.099 117.645 114.554 -0.013 0.000 2.753 99 T HA 0.363 4.714 4.350 0.002 0.000 0.297 99 T C -2.485 172.165 174.700 -0.084 0.000 0.981 99 T CA -1.340 60.740 62.100 -0.033 0.000 0.956 99 T CB 1.722 70.571 68.868 -0.031 0.000 0.936 99 T HN 0.093 nan 8.240 nan 0.000 0.463 100 P HA 0.377 nan 4.420 nan 0.000 0.277 100 P C -0.672 176.519 177.300 -0.182 0.000 1.240 100 P CA -0.711 62.334 63.100 -0.090 0.000 0.798 100 P CB 0.606 32.294 31.700 -0.020 0.000 0.979 101 F N 0.568 120.490 119.950 -0.048 0.000 2.399 101 F HA 0.198 4.726 4.527 0.001 0.000 0.342 101 F C 1.454 177.220 175.800 -0.058 0.000 1.106 101 F CA 0.275 58.255 58.000 -0.033 0.000 1.196 101 F CB 0.513 39.454 39.000 -0.097 0.000 1.163 101 F HN 0.109 nan 8.300 nan 0.000 0.547 102 Q N 2.283 122.163 119.800 0.135 0.000 2.235 102 Q HA 0.585 4.926 4.340 0.002 0.000 0.256 102 Q C -0.528 175.334 176.000 -0.230 0.000 0.951 102 Q CA -0.828 54.893 55.803 -0.138 0.000 0.890 102 Q CB 2.387 30.967 28.738 -0.263 0.000 1.279 102 Q HN 0.557 nan 8.270 nan 0.000 0.444 103 V N -1.517 118.116 119.914 -0.469 0.000 2.881 103 V HA 0.676 4.797 4.120 0.002 0.000 0.316 103 V C -0.761 174.884 176.094 -0.749 0.000 1.070 103 V CA -0.790 61.276 62.300 -0.390 0.000 0.976 103 V CB 1.330 33.020 31.823 -0.222 0.000 1.038 103 V HN 0.631 nan 8.190 nan 0.000 0.446 104 F N 2.559 122.387 119.950 -0.202 0.000 2.584 104 F HA 0.481 5.008 4.527 0.001 0.000 0.328 104 F C -1.627 174.024 175.800 -0.248 0.000 1.407 104 F CA -1.661 56.162 58.000 -0.294 0.000 1.145 104 F CB 1.452 40.055 39.000 -0.662 0.000 1.440 104 F HN 0.402 nan 8.300 nan 0.000 0.580 105 P HA -0.150 nan 4.420 nan 0.000 0.222 105 P C 0.507 177.791 177.300 -0.027 0.000 1.147 105 P CA 1.449 64.523 63.100 -0.043 0.000 0.790 105 P CB 0.469 32.146 31.700 -0.039 0.000 0.780 106 E N -0.312 119.878 120.200 -0.016 0.000 2.558 106 E HA 0.339 4.690 4.350 0.002 0.000 0.205 106 E C 1.128 177.725 176.600 -0.006 0.000 1.006 106 E CA 0.075 56.474 56.400 -0.002 0.000 0.961 106 E CB 0.311 30.018 29.700 0.012 0.000 1.044 106 E HN 0.203 nan 8.360 nan 0.000 0.465 107 G N 1.163 109.925 108.800 -0.063 0.000 2.757 107 G HA2 -0.243 3.718 3.960 0.002 0.000 0.638 107 G HA3 -0.243 3.718 3.960 0.002 0.000 0.638 107 G C -0.547 174.242 174.900 -0.185 0.000 1.344 107 G CA -0.899 44.108 45.100 -0.155 0.000 0.855 107 G HN 0.110 nan 8.290 nan 0.000 0.537 108 F N 1.021 120.924 119.950 -0.079 0.000 2.382 108 F HA 0.511 5.038 4.527 0.000 0.000 0.331 108 F C -1.230 174.515 175.800 -0.091 0.000 1.121 108 F CA -1.357 56.492 58.000 -0.251 0.000 1.183 108 F CB 0.789 39.513 39.000 -0.460 0.000 1.207 108 F HN 0.263 nan 8.300 nan 0.000 0.555 109 P HA -0.002 nan 4.420 nan 0.000 0.268 109 P C 0.476 177.780 177.300 0.007 0.000 1.205 109 P CA -0.187 62.986 63.100 0.123 0.000 0.771 109 P CB 0.668 32.526 31.700 0.263 0.000 0.858 110 K N 2.661 123.078 120.400 0.028 0.000 2.113 110 K HA -0.265 4.056 4.320 0.002 0.000 0.208 110 K C 1.115 177.691 176.600 -0.040 0.000 1.047 110 K CA 1.852 58.137 56.287 -0.003 0.000 0.928 110 K CB -0.118 32.393 32.500 0.017 0.000 0.716 110 K HN 0.252 nan 8.250 nan 0.000 0.446 111 E N 0.808 121.000 120.200 -0.015 0.000 2.110 111 E HA -0.182 4.169 4.350 0.002 0.000 0.193 111 E C 1.784 178.293 176.600 -0.152 0.000 0.988 111 E CA 1.171 57.565 56.400 -0.011 0.000 0.804 111 E CB -0.224 29.555 29.700 0.132 0.000 0.745 111 E HN 0.323 nan 8.360 nan 0.000 0.458 112 L N 0.074 121.040 121.223 -0.430 0.000 2.044 112 L HA -0.060 4.281 4.340 0.002 0.000 0.205 112 L C 1.852 178.511 176.870 -0.352 0.000 1.075 112 L CA 1.537 55.989 54.840 -0.647 0.000 0.747 112 L CB -0.329 41.044 42.059 -1.142 0.000 0.903 112 L HN 0.135 nan 8.230 nan 0.000 0.435 113 L N -0.566 120.500 121.223 -0.262 0.000 2.083 113 L HA -0.189 4.152 4.340 0.002 0.000 0.209 113 L C 2.237 179.036 176.870 -0.119 0.000 1.083 113 L CA 1.226 55.961 54.840 -0.175 0.000 0.752 113 L CB -0.959 41.036 42.059 -0.106 0.000 0.899 113 L HN 0.290 nan 8.230 nan 0.000 0.433 114 D N 0.047 120.390 120.400 -0.094 0.000 2.123 114 D HA -0.224 4.416 4.640 0.002 0.000 0.196 114 D C 2.068 178.330 176.300 -0.062 0.000 0.992 114 D CA 1.221 55.185 54.000 -0.060 0.000 0.833 114 D CB 0.023 40.801 40.800 -0.037 0.000 0.954 114 D HN 0.353 nan 8.370 nan 0.000 0.455 115 E N -0.393 119.760 120.200 -0.079 0.000 2.107 115 E HA -0.125 4.226 4.350 0.002 0.000 0.191 115 E C 2.004 178.556 176.600 -0.080 0.000 0.982 115 E CA 0.209 56.569 56.400 -0.066 0.000 0.809 115 E CB -0.002 29.664 29.700 -0.057 0.000 0.756 115 E HN 0.045 nan 8.360 nan 0.000 0.459 116 L N 1.543 122.697 121.223 -0.116 0.000 2.046 116 L HA -0.157 4.184 4.340 0.002 0.000 0.208 116 L C 2.153 178.973 176.870 -0.083 0.000 1.077 116 L CA 1.913 56.683 54.840 -0.116 0.000 0.747 116 L CB -0.424 41.538 42.059 -0.162 0.000 0.896 116 L HN 0.167 nan 8.230 nan 0.000 0.432 117 E N -0.859 119.298 120.200 -0.073 0.000 2.077 117 E HA -0.268 4.083 4.350 0.002 0.000 0.193 117 E C 2.052 178.628 176.600 -0.040 0.000 0.989 117 E CA 1.197 57.566 56.400 -0.051 0.000 0.800 117 E CB -0.111 29.564 29.700 -0.042 0.000 0.746 117 E HN 0.547 nan 8.360 nan 0.000 0.452 118 E N 0.658 120.834 120.200 -0.040 0.000 2.072 118 E HA -0.185 4.166 4.350 0.002 0.000 0.191 118 E C 1.899 178.481 176.600 -0.030 0.000 0.985 118 E CA 0.934 57.316 56.400 -0.030 0.000 0.801 118 E CB 0.117 29.802 29.700 -0.025 0.000 0.750 118 E HN 0.115 nan 8.360 nan 0.000 0.452 119 K N -0.213 120.165 120.400 -0.037 0.000 2.217 119 K HA -0.056 4.265 4.320 0.002 0.000 0.202 119 K C 2.132 178.710 176.600 -0.036 0.000 1.051 119 K CA 1.558 57.824 56.287 -0.036 0.000 0.952 119 K CB -0.039 32.435 32.500 -0.044 0.000 0.736 119 K HN 0.298 nan 8.250 nan 0.000 0.453 120 T N -4.074 110.456 114.554 -0.040 0.000 3.015 120 T HA 0.175 4.526 4.350 0.002 0.000 0.250 120 T C 1.384 176.066 174.700 -0.029 0.000 1.057 120 T CA 0.726 62.804 62.100 -0.036 0.000 1.066 120 T CB 0.496 69.338 68.868 -0.043 0.000 0.959 120 T HN 0.250 nan 8.240 nan 0.000 0.488 121 G N 1.873 110.657 108.800 -0.027 0.000 2.148 121 G HA2 -0.244 3.717 3.960 0.002 0.000 0.254 121 G HA3 -0.244 3.717 3.960 0.002 0.000 0.254 121 G C 0.010 174.898 174.900 -0.021 0.000 0.981 121 G CA 0.040 45.127 45.100 -0.022 0.000 0.670 121 G HN 0.738 nan 8.290 nan 0.000 0.528 122 R N -0.050 120.435 120.500 -0.024 0.000 2.599 122 R HA 0.520 4.861 4.340 0.002 0.000 0.295 122 R C 0.151 176.438 176.300 -0.022 0.000 0.963 122 R CA -0.946 55.142 56.100 -0.020 0.000 0.883 122 R CB 1.639 31.927 30.300 -0.019 0.000 1.171 122 R HN 0.146 nan 8.270 nan 0.000 0.450 123 K N 1.997 122.388 120.400 -0.015 0.000 2.319 123 K HA 0.226 4.547 4.320 0.002 0.000 0.265 123 K C 0.026 176.619 176.600 -0.012 0.000 1.000 123 K CA -0.204 56.074 56.287 -0.014 0.000 0.943 123 K CB 0.544 33.039 32.500 -0.008 0.000 0.950 123 K HN 0.267 nan 8.250 nan 0.000 0.485 124 I N 4.230 124.791 120.570 -0.015 0.000 2.354 124 I HA 0.343 4.514 4.170 0.002 0.000 0.292 124 I C 0.313 176.434 176.117 0.006 0.000 0.989 124 I CA -0.617 60.677 61.300 -0.010 0.000 1.188 124 I CB 0.677 38.659 38.000 -0.030 0.000 1.342 124 I HN 0.559 nan 8.210 nan 0.000 0.457 125 I N 1.292 121.873 120.570 0.018 0.000 2.846 125 I HA 0.960 5.131 4.170 0.002 0.000 0.307 125 I C 0.717 176.855 176.117 0.035 0.000 1.053 125 I CA -0.438 60.874 61.300 0.021 0.000 1.050 125 I CB 2.217 40.225 38.000 0.013 0.000 1.239 125 I HN 0.707 nan 8.210 nan 0.000 0.439 126 G N 3.770 112.586 108.800 0.027 0.000 4.315 126 G HA2 -0.360 3.601 3.960 0.002 0.000 0.280 126 G HA3 -0.360 3.601 3.960 0.002 0.000 0.280 126 G C 0.346 175.283 174.900 0.062 0.000 1.649 126 G CA 0.618 45.738 45.100 0.034 0.000 1.108 126 G HN 1.573 nan 8.290 nan 0.000 0.667 127 N N 0.542 119.311 118.700 0.115 0.000 2.696 127 N HA -0.135 4.606 4.740 0.002 0.000 0.256 127 N C -0.178 175.384 175.510 0.086 0.000 1.031 127 N CA 2.601 55.737 53.050 0.143 0.000 0.730 127 N CB -1.247 37.308 38.487 0.113 0.000 0.894 127 N HN 1.425 nan 8.380 nan 0.000 0.544 128 K N -2.092 118.365 120.400 0.094 0.000 2.607 128 K HA 0.640 4.961 4.320 0.002 0.000 0.287 128 K C -3.361 173.284 176.600 0.075 0.000 0.996 128 K CA -1.885 54.428 56.287 0.043 0.000 0.876 128 K CB 1.248 33.765 32.500 0.029 0.000 1.496 128 K HN -0.158 nan 8.250 nan 0.000 0.415 129 P HA 0.275 nan 4.420 nan 0.000 0.271 129 P C -1.320 176.024 177.300 0.073 0.000 1.220 129 P CA -0.117 63.017 63.100 0.057 0.000 0.768 129 P CB 1.141 32.847 31.700 0.010 0.000 0.848 130 A N 2.026 124.925 122.820 0.132 0.000 2.597 130 A HA 0.584 4.905 4.320 0.002 0.000 0.292 130 A C -0.301 177.338 177.584 0.091 0.000 1.057 130 A CA -0.540 51.529 52.037 0.054 0.000 0.674 130 A CB 0.635 19.599 19.000 -0.060 0.000 1.278 130 A HN 0.484 nan 8.150 nan 0.000 0.416 131 S N 0.352 116.059 115.700 0.011 0.000 2.585 131 S HA 0.456 4.927 4.470 0.002 0.000 0.273 131 S C 1.349 175.919 174.600 -0.050 0.000 1.339 131 S CA 0.286 58.499 58.200 0.022 0.000 1.028 131 S CB 1.104 64.300 63.200 -0.006 0.000 0.906 131 S HN 2.093 nan 8.310 nan 0.000 0.528 132 G N 1.397 110.219 108.800 0.036 0.000 2.442 132 G HA2 -0.172 3.789 3.960 0.002 0.000 0.219 132 G HA3 -0.172 3.789 3.960 0.002 0.000 0.219 132 G C 1.212 176.018 174.900 -0.157 0.000 1.141 132 G CA 1.297 46.374 45.100 -0.038 0.000 0.763 132 G HN 0.760 nan 8.290 nan 0.000 0.554 133 T N 1.037 115.537 114.554 -0.090 0.000 2.770 133 T HA -0.069 4.282 4.350 0.002 0.000 0.263 133 T C 2.287 176.919 174.700 -0.113 0.000 1.039 133 T CA 1.570 63.620 62.100 -0.085 0.000 1.142 133 T CB -0.218 68.628 68.868 -0.037 0.000 0.868 133 T HN 0.774 nan 8.240 nan 0.000 0.435 134 E N 0.708 120.840 120.200 -0.114 0.000 2.150 134 E HA -0.094 4.257 4.350 0.002 0.000 0.193 134 E C 2.166 178.667 176.600 -0.164 0.000 0.985 134 E CA 0.850 57.185 56.400 -0.108 0.000 0.814 134 E CB -0.426 29.228 29.700 -0.077 0.000 0.752 134 E HN 0.365 nan 8.360 nan 0.000 0.466 135 I N 1.099 121.502 120.570 -0.278 0.000 2.439 135 I HA -0.154 4.017 4.170 0.002 0.000 0.251 135 I C 2.162 178.065 176.117 -0.356 0.000 1.139 135 I CA 0.928 62.008 61.300 -0.367 0.000 1.438 135 I CB 0.030 37.622 38.000 -0.681 0.000 1.085 135 I HN 0.173 nan 8.210 nan 0.000 0.427 136 L N -0.374 120.614 121.223 -0.391 0.000 2.072 136 L HA -0.161 4.180 4.340 0.002 0.000 0.205 136 L C 2.003 178.777 176.870 -0.161 0.000 1.079 136 L CA 1.061 55.618 54.840 -0.471 0.000 0.752 136 L CB -0.885 40.834 42.059 -0.567 0.000 0.906 136 L HN 0.182 nan 8.230 nan 0.000 0.436 137 D N -0.062 120.305 120.400 -0.055 0.000 2.182 137 D HA -0.222 4.419 4.640 0.002 0.000 0.201 137 D C 2.033 178.344 176.300 0.018 0.000 0.986 137 D CA 1.177 55.199 54.000 0.036 0.000 0.847 137 D CB 0.093 40.893 40.800 -0.001 0.000 0.942 137 D HN 0.395 nan 8.370 nan 0.000 0.467 138 E N -0.356 119.816 120.200 -0.046 0.000 2.060 138 E HA 0.001 4.352 4.350 0.002 0.000 0.189 138 E C 1.599 178.181 176.600 -0.030 0.000 0.974 138 E CA 0.445 56.822 56.400 -0.038 0.000 0.808 138 E CB 0.270 29.932 29.700 -0.064 0.000 0.768 138 E HN 0.206 nan 8.360 nan 0.000 0.453 139 L N -1.056 120.118 121.223 -0.080 0.000 2.920 139 L HA 0.331 4.672 4.340 0.002 0.000 0.257 139 L C 2.068 178.885 176.870 -0.089 0.000 1.150 139 L CA 0.196 54.995 54.840 -0.070 0.000 0.959 139 L CB 0.751 42.758 42.059 -0.086 0.000 1.321 139 L HN 0.150 nan 8.230 nan 0.000 0.555 140 G N 0.199 108.876 108.800 -0.205 0.000 2.476 140 G HA2 -0.336 3.625 3.960 0.002 0.000 0.218 140 G HA3 -0.336 3.625 3.960 0.002 0.000 0.218 140 G C 1.352 176.236 174.900 -0.026 0.000 1.164 140 G CA 0.955 45.784 45.100 -0.452 0.000 0.768 140 G HN 0.363 nan 8.290 nan 0.000 0.560 141 Q N -0.028 119.920 119.800 0.248 0.000 2.050 141 Q HA -0.132 4.209 4.340 0.002 0.000 0.202 141 Q C 2.439 178.522 176.000 0.139 0.000 0.980 141 Q CA 1.769 57.746 55.803 0.290 0.000 0.840 141 Q CB -0.229 28.654 28.738 0.242 0.000 0.898 141 Q HN 0.693 nan 8.270 nan 0.000 0.424 142 E N -0.264 119.987 120.200 0.086 0.000 2.085 142 E HA -0.277 4.074 4.350 0.002 0.000 0.194 142 E C 2.159 178.788 176.600 0.049 0.000 0.994 142 E CA 1.222 57.653 56.400 0.052 0.000 0.801 142 E CB -0.054 29.665 29.700 0.031 0.000 0.743 142 E HN 0.300 nan 8.360 nan 0.000 0.453 143 Q N 0.435 120.272 119.800 0.062 0.000 2.061 143 Q HA -0.208 4.133 4.340 0.002 0.000 0.204 143 Q C 2.188 178.222 176.000 0.058 0.000 0.984 143 Q CA 1.905 57.755 55.803 0.079 0.000 0.846 143 Q CB -0.242 28.591 28.738 0.159 0.000 0.902 143 Q HN 0.444 nan 8.270 nan 0.000 0.421 144 M N 0.063 119.704 119.600 0.067 0.000 2.080 144 M HA -0.206 4.275 4.480 0.002 0.000 0.260 144 M C 1.891 178.176 176.300 -0.025 0.000 1.068 144 M CA 1.828 57.118 55.300 -0.017 0.000 1.109 144 M CB -0.253 32.349 32.600 0.003 0.000 1.342 144 M HN 0.203 nan 8.290 nan 0.000 0.405 145 E N -0.886 119.319 120.200 0.010 0.000 2.216 145 E HA -0.103 4.248 4.350 0.002 0.000 0.192 145 E C 1.867 178.465 176.600 -0.003 0.000 0.988 145 E CA 1.651 58.053 56.400 0.002 0.000 0.834 145 E CB 0.029 29.740 29.700 0.017 0.000 0.772 145 E HN 0.615 nan 8.360 nan 0.000 0.479 146 T N -3.940 110.616 114.554 0.003 0.000 2.990 146 T HA 0.279 4.630 4.350 0.002 0.000 0.249 146 T C 1.634 176.331 174.700 -0.005 0.000 1.039 146 T CA 0.367 62.467 62.100 0.000 0.000 1.036 146 T CB 0.789 69.661 68.868 0.006 0.000 0.994 146 T HN 0.222 nan 8.240 nan 0.000 0.489 147 G N 1.388 110.185 108.800 -0.006 0.000 2.162 147 G HA2 -0.270 3.691 3.960 0.002 0.000 0.260 147 G HA3 -0.270 3.691 3.960 0.002 0.000 0.260 147 G C 0.243 175.142 174.900 -0.002 0.000 0.976 147 G CA 0.222 45.316 45.100 -0.010 0.000 0.655 147 G HN 0.743 nan 8.290 nan 0.000 0.533 148 S N -0.366 115.338 115.700 0.007 0.000 2.584 148 S HA 0.555 5.026 4.470 0.002 0.000 0.270 148 S C 0.624 175.239 174.600 0.024 0.000 1.346 148 S CA -0.085 58.121 58.200 0.011 0.000 1.018 148 S CB 0.946 64.154 63.200 0.013 0.000 0.899 148 S HN 0.448 nan 8.310 nan 0.000 0.542 149 L N 2.078 123.314 121.223 0.020 0.000 2.295 149 L HA 0.479 4.820 4.340 0.002 0.000 0.285 149 L C -0.386 176.516 176.870 0.054 0.000 1.035 149 L CA -0.404 54.458 54.840 0.038 0.000 0.806 149 L CB 0.762 42.827 42.059 0.011 0.000 1.214 149 L HN 0.525 nan 8.230 nan 0.000 0.426 150 I N 3.948 124.574 120.570 0.093 0.000 2.363 150 I HA 0.161 4.332 4.170 0.002 0.000 0.292 150 I C -0.368 175.860 176.117 0.184 0.000 1.075 150 I CA -0.210 61.153 61.300 0.105 0.000 1.333 150 I CB 0.976 39.014 38.000 0.063 0.000 1.415 150 I HN 0.240 nan 8.210 nan 0.000 0.502 151 V N 8.316 128.330 119.914 0.167 0.000 2.448 151 V HA 0.489 4.610 4.120 0.002 0.000 0.295 151 V C -0.587 175.702 176.094 0.324 0.000 1.025 151 V CA -0.528 61.874 62.300 0.169 0.000 0.859 151 V CB 1.186 33.016 31.823 0.012 0.000 0.988 151 V HN 0.661 nan 8.190 nan 0.000 0.431 152 Y N 2.046 122.420 120.300 0.123 0.000 2.689 152 Y HA 0.884 5.436 4.550 0.003 0.000 0.333 152 Y C -0.484 175.530 175.900 0.189 0.000 1.190 152 Y CA -0.860 57.323 58.100 0.138 0.000 1.063 152 Y CB 2.084 40.571 38.460 0.046 0.000 1.294 152 Y HN 0.461 nan 8.280 nan 0.000 0.466 153 T N 0.114 114.752 114.554 0.141 0.000 2.804 153 T HA 0.679 5.030 4.350 0.002 0.000 0.290 153 T C -0.602 174.117 174.700 0.031 0.000 1.099 153 T CA 0.024 62.134 62.100 0.017 0.000 1.011 153 T CB 1.290 70.139 68.868 -0.032 0.000 1.291 153 T HN 1.187 nan 8.240 nan 0.000 0.523 154 S N 0.416 116.099 115.700 -0.029 0.000 2.788 154 S HA 0.738 5.209 4.470 0.002 0.000 0.291 154 S C 1.551 176.088 174.600 -0.106 0.000 1.061 154 S CA 0.008 58.178 58.200 -0.050 0.000 0.923 154 S CB 0.370 63.517 63.200 -0.088 0.000 1.339 154 S HN 0.998 nan 8.310 nan 0.000 0.591 155 A N 0.044 122.742 122.820 -0.202 0.000 2.167 155 A HA 0.219 4.540 4.320 0.002 0.000 0.214 155 A C 0.578 177.926 177.584 -0.392 0.000 1.151 155 A CA 0.560 52.427 52.037 -0.283 0.000 0.735 155 A CB -0.736 18.056 19.000 -0.347 0.000 0.802 155 A HN 0.693 nan 8.150 nan 0.000 0.467 156 D N -0.994 119.185 120.400 -0.368 0.000 2.478 156 D HA 0.234 4.875 4.640 0.002 0.000 0.263 156 D C -0.190 176.036 176.300 -0.122 0.000 1.153 156 D CA -0.135 53.702 54.000 -0.271 0.000 1.038 156 D CB 1.151 41.822 40.800 -0.216 0.000 1.120 156 D HN -0.015 nan 8.370 nan 0.000 0.564 157 S N 0.660 116.308 115.700 -0.087 0.000 3.919 157 S HA 0.346 4.817 4.470 0.002 0.000 0.245 157 S C -0.383 174.257 174.600 0.068 0.000 1.344 157 S CA -0.580 57.643 58.200 0.038 0.000 0.896 157 S CB -1.241 61.980 63.200 0.035 0.000 1.557 157 S HN 0.289 nan 8.310 nan 0.000 0.468 158 V N 2.883 122.859 119.914 0.104 0.000 3.007 158 V HA 0.744 4.865 4.120 0.002 0.000 0.311 158 V C -0.921 175.281 176.094 0.180 0.000 1.120 158 V CA -1.190 61.156 62.300 0.077 0.000 0.980 158 V CB 1.980 33.786 31.823 -0.028 0.000 1.033 158 V HN 0.485 nan 8.190 nan 0.000 0.429 159 L N 2.694 123.966 121.223 0.081 0.000 2.372 159 L HA 0.630 4.971 4.340 0.002 0.000 0.274 159 L C -0.488 176.301 176.870 -0.135 0.000 0.988 159 L CA -0.192 54.648 54.840 -0.001 0.000 0.833 159 L CB 1.590 43.479 42.059 -0.284 0.000 1.236 159 L HN 0.913 nan 8.230 nan 0.000 0.410 160 Q N 5.922 125.570 119.800 -0.253 0.000 2.282 160 Q HA 0.590 4.931 4.340 0.002 0.000 0.260 160 Q C -1.166 174.690 176.000 -0.240 0.000 0.964 160 Q CA -0.567 55.005 55.803 -0.384 0.000 0.880 160 Q CB 3.032 31.215 28.738 -0.926 0.000 1.286 160 Q HN 0.600 nan 8.270 nan 0.000 0.445 161 I N 1.713 122.248 120.570 -0.059 0.000 2.411 161 I HA 0.526 4.697 4.170 0.002 0.000 0.284 161 I C -0.631 175.584 176.117 0.163 0.000 1.012 161 I CA -0.789 60.544 61.300 0.056 0.000 1.119 161 I CB 1.651 39.657 38.000 0.010 0.000 1.261 161 I HN 0.561 nan 8.210 nan 0.000 0.448 162 A N 5.379 128.357 122.820 0.262 0.000 2.304 162 A HA 0.952 5.273 4.320 0.002 0.000 0.323 162 A C -0.395 177.393 177.584 0.340 0.000 1.195 162 A CA -0.379 51.856 52.037 0.331 0.000 0.826 162 A CB 1.218 20.399 19.000 0.302 0.000 1.184 162 A HN 0.844 nan 8.150 nan 0.000 0.496 163 A N 1.657 124.661 122.820 0.306 0.000 2.547 163 A HA 0.587 4.908 4.320 0.002 0.000 0.297 163 A C -0.858 176.429 177.584 -0.496 0.000 1.056 163 A CA -0.590 51.481 52.037 0.056 0.000 0.688 163 A CB 0.470 19.474 19.000 0.007 0.000 1.282 163 A HN 1.125 nan 8.150 nan 0.000 0.400 164 H N 0.991 119.471 119.070 -0.983 0.000 2.848 164 H HA 0.222 4.779 4.556 0.002 0.000 0.317 164 H C 1.014 176.035 175.328 -0.512 0.000 1.046 164 H CA 0.534 55.873 56.048 -1.183 0.000 1.470 164 H CB 0.818 30.063 29.762 -0.862 0.000 1.483 164 H HN 0.782 nan 8.280 nan 0.000 0.548 165 E N 3.329 123.302 120.200 -0.379 0.000 2.204 165 E HA -0.169 4.182 4.350 0.002 0.000 0.195 165 E C 1.291 177.890 176.600 -0.002 0.000 0.990 165 E CA 0.701 57.007 56.400 -0.157 0.000 0.821 165 E CB 0.258 29.849 29.700 -0.183 0.000 0.750 165 E HN 0.735 nan 8.360 nan 0.000 0.477 166 E N 0.247 120.583 120.200 0.226 0.000 2.204 166 E HA -0.105 4.246 4.350 0.002 0.000 0.194 166 E C 2.132 178.727 176.600 -0.009 0.000 0.989 166 E CA 0.709 57.166 56.400 0.095 0.000 0.824 166 E CB 0.204 29.952 29.700 0.081 0.000 0.756 166 E HN 0.171 nan 8.360 nan 0.000 0.477 167 V N 0.440 120.339 119.914 -0.025 0.000 2.492 167 V HA -0.017 4.104 4.120 0.002 0.000 0.241 167 V C 1.027 177.088 176.094 -0.055 0.000 1.041 167 V CA 0.641 62.901 62.300 -0.067 0.000 1.057 167 V CB 0.562 32.328 31.823 -0.095 0.000 0.711 167 V HN -0.104 nan 8.190 nan 0.000 0.468 168 V N 2.576 122.452 119.914 -0.064 0.000 2.325 168 V HA 0.393 4.514 4.120 0.002 0.000 0.280 168 V C -2.570 173.471 176.094 -0.087 0.000 1.016 168 V CA -1.819 60.442 62.300 -0.066 0.000 0.818 168 V CB 1.148 32.937 31.823 -0.057 0.000 1.019 168 V HN 0.293 nan 8.190 nan 0.000 0.434 169 P HA 0.112 nan 4.420 nan 0.000 0.269 169 P C 1.243 178.442 177.300 -0.168 0.000 1.217 169 P CA -0.100 62.932 63.100 -0.114 0.000 0.783 169 P CB 0.951 32.592 31.700 -0.098 0.000 0.898 170 L N 1.650 122.734 121.223 -0.232 0.000 2.013 170 L HA -0.223 4.118 4.340 0.002 0.000 0.212 170 L C 1.853 178.374 176.870 -0.581 0.000 1.073 170 L CA 2.308 56.908 54.840 -0.400 0.000 0.753 170 L CB -0.641 41.147 42.059 -0.453 0.000 0.890 170 L HN 0.544 nan 8.230 nan 0.000 0.432 171 D N -0.784 119.361 120.400 -0.425 0.000 2.178 171 D HA -0.312 4.329 4.640 0.002 0.000 0.201 171 D C 1.811 178.034 176.300 -0.129 0.000 0.980 171 D CA 1.443 55.260 54.000 -0.305 0.000 0.842 171 D CB -0.346 40.358 40.800 -0.159 0.000 0.948 171 D HN 0.516 nan 8.370 nan 0.000 0.472 172 E N -0.226 119.907 120.200 -0.111 0.000 2.072 172 E HA -0.129 4.222 4.350 0.002 0.000 0.190 172 E C 2.242 178.831 176.600 -0.020 0.000 0.982 172 E CA 0.191 56.562 56.400 -0.049 0.000 0.803 172 E CB -0.093 29.576 29.700 -0.052 0.000 0.755 172 E HN 0.170 nan 8.360 nan 0.000 0.453 173 L N 0.547 121.746 121.223 -0.040 0.000 2.042 173 L HA -0.198 4.143 4.340 0.002 0.000 0.210 173 L C 1.920 178.896 176.870 0.177 0.000 1.076 173 L CA 1.735 56.597 54.840 0.037 0.000 0.749 173 L CB -0.707 41.366 42.059 0.025 0.000 0.893 173 L HN 0.312 nan 8.230 nan 0.000 0.432 174 Y N -0.207 120.091 120.300 -0.004 0.000 2.165 174 Y HA -0.321 4.230 4.550 0.001 0.000 0.286 174 Y C 2.529 178.443 175.900 0.023 0.000 1.155 174 Y CA 1.156 59.294 58.100 0.063 0.000 1.164 174 Y CB -0.173 38.277 38.460 -0.016 0.000 0.978 174 Y HN 0.235 nan 8.280 nan 0.000 0.513 175 K N 0.313 120.805 120.400 0.153 0.000 2.057 175 K HA -0.180 4.141 4.320 0.002 0.000 0.207 175 K C 1.820 178.404 176.600 -0.026 0.000 1.049 175 K CA 1.545 57.862 56.287 0.050 0.000 0.931 175 K CB -0.231 32.287 32.500 0.030 0.000 0.714 175 K HN 0.323 nan 8.250 nan 0.000 0.440 176 I N 0.671 121.228 120.570 -0.021 0.000 2.226 176 I HA -0.340 3.831 4.170 0.002 0.000 0.245 176 I C 2.357 178.395 176.117 -0.130 0.000 1.100 176 I CA 0.949 62.213 61.300 -0.060 0.000 1.374 176 I CB -0.290 37.689 38.000 -0.034 0.000 1.057 176 I HN 0.245 nan 8.210 nan 0.000 0.413 177 C N 0.424 119.629 119.300 -0.158 0.000 2.440 177 C HA -0.151 4.310 4.460 0.002 0.000 0.278 177 C C 2.806 177.386 174.990 -0.684 0.000 1.295 177 C CA 0.746 59.556 59.018 -0.346 0.000 1.738 177 C CB -0.883 26.713 27.740 -0.239 0.000 1.987 177 C HN 0.433 nan 8.230 nan 0.000 0.492 178 K N 0.754 120.749 120.400 -0.675 0.000 2.057 178 K HA -0.098 4.223 4.320 0.002 0.000 0.207 178 K C 1.786 178.232 176.600 -0.257 0.000 1.049 178 K CA 1.363 57.333 56.287 -0.527 0.000 0.931 178 K CB -0.206 32.174 32.500 -0.200 0.000 0.714 178 K HN 0.449 nan 8.250 nan 0.000 0.440 179 I N 0.909 121.369 120.570 -0.183 0.000 2.163 179 I HA -0.288 3.883 4.170 0.002 0.000 0.243 179 I C 2.442 178.477 176.117 -0.135 0.000 1.085 179 I CA 1.314 62.541 61.300 -0.121 0.000 1.347 179 I CB -0.341 37.603 38.000 -0.093 0.000 1.044 179 I HN 0.240 nan 8.210 nan 0.000 0.408 180 A N 0.602 123.314 122.820 -0.180 0.000 1.933 180 A HA -0.268 4.053 4.320 0.002 0.000 0.218 180 A C 2.312 179.806 177.584 -0.150 0.000 1.175 180 A CA 1.983 53.908 52.037 -0.187 0.000 0.628 180 A CB -0.551 18.316 19.000 -0.222 0.000 0.814 180 A HN 0.310 nan 8.150 nan 0.000 0.444 181 R N 0.332 120.730 120.500 -0.169 0.000 2.081 181 R HA -0.116 4.225 4.340 0.002 0.000 0.235 181 R C 1.848 178.143 176.300 -0.008 0.000 1.131 181 R CA 2.144 58.201 56.100 -0.072 0.000 0.960 181 R CB -0.542 29.709 30.300 -0.083 0.000 0.856 181 R HN 0.685 nan 8.270 nan 0.000 0.436 182 E N -0.237 119.944 120.200 -0.031 0.000 2.072 182 E HA -0.115 4.236 4.350 0.002 0.000 0.191 182 E C 1.902 178.513 176.600 0.019 0.000 0.985 182 E CA 1.361 57.764 56.400 0.005 0.000 0.801 182 E CB -0.092 29.603 29.700 -0.008 0.000 0.750 182 E HN 0.309 nan 8.360 nan 0.000 0.452 183 L N 0.643 121.864 121.223 -0.004 0.000 2.201 183 L HA -0.090 4.251 4.340 0.002 0.000 0.212 183 L C 2.376 179.304 176.870 0.096 0.000 1.105 183 L CA 1.319 56.173 54.840 0.024 0.000 0.775 183 L CB -0.474 41.560 42.059 -0.041 0.000 0.913 183 L HN 0.261 nan 8.230 nan 0.000 0.440 184 T N -2.838 111.756 114.554 0.067 0.000 3.144 184 T HA 0.075 4.426 4.350 0.002 0.000 0.249 184 T C 0.797 175.592 174.700 0.159 0.000 1.089 184 T CA -0.240 61.943 62.100 0.138 0.000 0.989 184 T CB -0.071 68.841 68.868 0.074 0.000 0.992 184 T HN 0.020 nan 8.240 nan 0.000 0.540 185 L N 2.880 124.177 121.223 0.123 0.000 2.533 185 L HA 0.437 4.778 4.340 0.002 0.000 0.239 185 L C -0.748 176.158 176.870 0.061 0.000 1.376 185 L CA 0.034 54.940 54.840 0.110 0.000 1.240 185 L CB -0.947 41.171 42.059 0.099 0.000 1.487 185 L HN 0.197 nan 8.230 nan 0.000 0.419 186 D N 0.123 120.556 120.400 0.054 0.000 2.966 186 D HA 0.051 4.692 4.640 0.002 0.000 0.222 186 D C 0.737 176.989 176.300 -0.080 0.000 1.292 186 D CA -0.077 53.904 54.000 -0.032 0.000 0.907 186 D CB 1.391 42.177 40.800 -0.024 0.000 1.621 186 D HN 0.526 nan 8.370 nan 0.000 0.557 187 E N 2.614 122.744 120.200 -0.116 0.000 2.265 187 E HA -0.175 4.176 4.350 0.002 0.000 0.196 187 E C 0.836 177.366 176.600 -0.117 0.000 0.996 187 E CA 0.824 57.160 56.400 -0.106 0.000 0.832 187 E CB 0.110 29.746 29.700 -0.107 0.000 0.756 187 E HN 0.339 nan 8.360 nan 0.000 0.491 188 K N -0.122 120.123 120.400 -0.259 0.000 2.147 188 K HA -0.126 4.195 4.320 0.002 0.000 0.205 188 K C 0.424 176.985 176.600 -0.066 0.000 1.049 188 K CA 1.384 57.474 56.287 -0.328 0.000 0.936 188 K CB -0.039 32.010 32.500 -0.751 0.000 0.722 188 K HN 0.320 nan 8.250 nan 0.000 0.446 189 Y N -0.815 119.614 120.300 0.214 0.000 2.706 189 Y HA 0.315 4.866 4.550 0.003 0.000 0.255 189 Y C 0.005 176.104 175.900 0.331 0.000 1.163 189 Y CA -0.829 57.465 58.100 0.324 0.000 1.174 189 Y CB -0.276 38.252 38.460 0.114 0.000 1.200 189 Y HN -0.088 nan 8.280 nan 0.000 0.544 190 M N 2.940 122.747 119.600 0.346 0.000 2.522 190 M HA 0.252 4.733 4.480 0.002 0.000 0.333 190 M C -0.243 176.316 176.300 0.433 0.000 1.632 190 M CA -0.242 55.219 55.300 0.269 0.000 1.293 190 M CB -0.093 32.521 32.600 0.023 0.000 1.857 190 M HN 0.152 nan 8.290 nan 0.000 0.456 191 V N 2.960 123.145 119.914 0.451 0.000 2.617 191 V HA 0.677 4.798 4.120 0.002 0.000 0.298 191 V C 0.982 177.332 176.094 0.426 0.000 1.048 191 V CA -0.236 62.334 62.300 0.451 0.000 0.964 191 V CB 1.030 33.052 31.823 0.332 0.000 1.004 191 V HN 0.887 nan 8.190 nan 0.000 0.466 192 G N 3.677 112.594 108.800 0.195 0.000 2.421 192 G HA2 0.003 3.964 3.960 0.002 0.000 0.216 192 G HA3 0.003 3.964 3.960 0.002 0.000 0.216 192 G C 0.751 175.614 174.900 -0.061 0.000 1.171 192 G CA 0.273 45.239 45.100 -0.222 0.000 0.775 192 G HN 0.772 nan 8.290 nan 0.000 0.543 193 R N -0.846 119.652 120.500 -0.004 0.000 2.604 193 R HA 0.503 4.844 4.340 0.002 0.000 0.281 193 R C -1.822 174.503 176.300 0.040 0.000 1.020 193 R CA -0.713 55.394 56.100 0.012 0.000 0.899 193 R CB 2.790 33.063 30.300 -0.044 0.000 1.205 193 R HN -0.020 nan 8.270 nan 0.000 0.450 194 V N 4.683 124.643 119.914 0.077 0.000 2.439 194 V HA 0.465 4.586 4.120 0.002 0.000 0.282 194 V C 0.066 176.233 176.094 0.123 0.000 1.039 194 V CA -0.410 61.922 62.300 0.053 0.000 0.913 194 V CB 1.397 33.223 31.823 0.005 0.000 0.983 194 V HN 0.583 nan 8.190 nan 0.000 0.460 195 I N 3.879 124.480 120.570 0.052 0.000 2.447 195 I HA 0.585 4.755 4.170 0.002 0.000 0.287 195 I C 0.402 176.573 176.117 0.091 0.000 1.023 195 I CA -0.697 60.642 61.300 0.064 0.000 1.083 195 I CB 1.860 39.850 38.000 -0.016 0.000 1.245 195 I HN 0.644 nan 8.210 nan 0.000 0.434 196 A N 6.840 129.772 122.820 0.186 0.000 2.488 196 A HA 0.482 4.803 4.320 0.002 0.000 0.249 196 A C 0.173 177.858 177.584 0.168 0.000 1.083 196 A CA -0.176 51.990 52.037 0.215 0.000 0.768 196 A CB 0.111 19.327 19.000 0.360 0.000 1.017 196 A HN 0.653 nan 8.150 nan 0.000 0.496 197 R N 3.052 123.652 120.500 0.167 0.000 2.748 197 R HA 0.274 4.615 4.340 0.002 0.000 0.283 197 R C -2.995 173.441 176.300 0.227 0.000 1.507 197 R CA -1.859 54.355 56.100 0.190 0.000 1.666 197 R CB 0.601 31.041 30.300 0.232 0.000 1.237 197 R HN 0.552 nan 8.270 nan 0.000 0.633 198 P HA 0.132 nan 4.420 nan 0.000 0.271 198 P C -0.488 176.905 177.300 0.155 0.000 1.218 198 P CA 0.029 63.183 63.100 0.091 0.000 0.780 198 P CB 0.502 32.208 31.700 0.009 0.000 0.901 199 F N 0.752 120.631 119.950 -0.118 0.000 2.643 199 F HA 0.748 5.275 4.527 0.001 0.000 0.314 199 F C -0.932 174.649 175.800 -0.365 0.000 1.096 199 F CA -1.310 56.589 58.000 -0.168 0.000 0.953 199 F CB 1.129 40.035 39.000 -0.155 0.000 1.345 199 F HN 0.333 nan 8.300 nan 0.000 0.468 200 V N -1.235 118.575 119.914 -0.173 0.000 3.119 200 V HA 1.090 5.211 4.120 0.002 0.000 0.311 200 V C 0.019 176.192 176.094 0.133 0.000 1.259 200 V CA -0.524 61.529 62.300 -0.411 0.000 1.067 200 V CB 0.772 32.487 31.823 -0.180 0.000 1.123 200 V HN 2.330 nan 8.190 nan 0.000 0.463 201 G N 0.914 109.866 108.800 0.254 0.000 2.500 201 G HA2 0.212 4.173 3.960 0.002 0.000 0.209 201 G HA3 0.212 4.173 3.960 0.002 0.000 0.209 201 G C -1.091 174.057 174.900 0.414 0.000 1.283 201 G CA 0.064 45.356 45.100 0.320 0.000 0.960 201 G HN 1.338 nan 8.290 nan 0.000 0.528 202 E N 0.244 120.434 120.200 -0.016 0.000 2.359 202 E HA 0.655 5.006 4.350 0.002 0.000 0.266 202 E C -2.707 173.374 176.600 -0.864 0.000 0.920 202 E CA -1.760 54.525 56.400 -0.192 0.000 0.788 202 E CB 1.286 30.929 29.700 -0.096 0.000 1.279 202 E HN 0.414 nan 8.360 nan 0.000 0.438 203 P HA -0.007 nan 4.420 nan 0.000 0.261 203 P C 0.674 177.706 177.300 -0.447 0.000 1.165 203 P CA 1.730 64.484 63.100 -0.578 0.000 0.759 203 P CB 0.274 31.895 31.700 -0.132 0.000 0.772 204 G N 2.808 111.368 108.800 -0.401 0.000 2.225 204 G HA2 -0.287 3.674 3.960 0.002 0.000 0.254 204 G HA3 -0.287 3.674 3.960 0.002 0.000 0.254 204 G C 0.467 175.236 174.900 -0.218 0.000 0.988 204 G CA 0.233 45.202 45.100 -0.218 0.000 0.625 204 G HN 0.686 nan 8.290 nan 0.000 0.527 205 N N -0.395 118.088 118.700 -0.362 0.000 2.636 205 N HA 0.323 5.064 4.740 0.002 0.000 0.287 205 N C -0.551 174.859 175.510 -0.167 0.000 1.817 205 N CA -0.404 52.526 53.050 -0.200 0.000 0.842 205 N CB 0.104 38.510 38.487 -0.135 0.000 1.353 205 N HN 0.172 nan 8.380 nan 0.000 0.500 206 F N 0.670 120.654 119.950 0.056 0.000 2.396 206 F HA 0.287 4.813 4.527 -0.001 0.000 0.343 206 F C 0.940 176.774 175.800 0.057 0.000 1.104 206 F CA -0.071 57.986 58.000 0.095 0.000 1.161 206 F CB 1.537 40.569 39.000 0.055 0.000 1.146 206 F HN -0.091 nan 8.300 nan 0.000 0.522 207 T N 3.686 118.422 114.554 0.304 0.000 2.786 207 T HA 0.332 4.683 4.350 0.002 0.000 0.283 207 T C -0.239 174.566 174.700 0.175 0.000 0.992 207 T CA -0.851 61.351 62.100 0.169 0.000 0.954 207 T CB 0.774 69.707 68.868 0.109 0.000 0.934 207 T HN 0.411 nan 8.240 nan 0.000 0.440 208 R N 2.495 123.069 120.500 0.124 0.000 2.351 208 R HA 0.311 4.652 4.340 0.002 0.000 0.318 208 R C 1.059 177.413 176.300 0.091 0.000 1.055 208 R CA -0.427 55.745 56.100 0.120 0.000 0.968 208 R CB 0.189 30.536 30.300 0.079 0.000 0.974 208 R HN 0.689 nan 8.270 nan 0.000 0.439 209 T N 0.351 114.957 114.554 0.087 0.000 2.898 209 T HA 0.200 4.551 4.350 0.002 0.000 0.301 209 T C -1.745 172.988 174.700 0.055 0.000 1.049 209 T CA -1.520 60.612 62.100 0.054 0.000 1.095 209 T CB 0.904 69.789 68.868 0.028 0.000 0.976 209 T HN 0.389 nan 8.240 nan 0.000 0.539 210 P HA 0.254 nan 4.420 nan 0.000 0.237 210 P C -0.962 176.368 177.300 0.051 0.000 1.788 210 P CA -0.284 62.840 63.100 0.041 0.000 1.061 210 P CB -0.595 31.123 31.700 0.030 0.000 1.967 211 N N 1.581 120.323 118.700 0.069 0.000 2.400 211 N HA 0.260 5.001 4.740 0.002 0.000 0.288 211 N C -0.592 174.977 175.510 0.097 0.000 1.024 211 N CA -0.745 52.365 53.050 0.100 0.000 0.894 211 N CB 1.162 39.729 38.487 0.132 0.000 1.173 211 N HN -0.005 nan 8.380 nan 0.000 0.487 212 R N 3.386 123.943 120.500 0.095 0.000 2.312 212 R HA 0.232 4.573 4.340 0.002 0.000 0.310 212 R C -1.556 174.779 176.300 0.059 0.000 1.064 212 R CA -0.457 55.672 56.100 0.050 0.000 0.983 212 R CB 0.026 30.330 30.300 0.007 0.000 1.139 212 R HN 0.671 nan 8.270 nan 0.000 0.536 213 H N 3.132 122.152 119.070 -0.084 0.000 3.096 213 H HA 0.214 4.771 4.556 0.001 0.000 0.335 213 H C -1.652 173.510 175.328 -0.276 0.000 0.990 213 H CA -0.537 55.352 56.048 -0.265 0.000 1.393 213 H CB 1.508 31.025 29.762 -0.408 0.000 1.742 213 H HN 0.799 nan 8.280 nan 0.000 0.501 214 D N 2.674 122.719 120.400 -0.591 0.000 2.626 214 D HA 0.269 4.910 4.640 0.002 0.000 0.278 214 D C -1.580 174.315 176.300 -0.676 0.000 1.211 214 D CA -0.584 53.196 54.000 -0.367 0.000 0.903 214 D CB 1.209 41.928 40.800 -0.134 0.000 1.408 214 D HN 0.304 nan 8.370 nan 0.000 0.454 215 Y N -0.583 119.644 120.300 -0.121 0.000 2.333 215 Y HA 0.677 5.228 4.550 0.002 0.000 0.324 215 Y C -0.002 175.878 175.900 -0.034 0.000 1.033 215 Y CA -1.057 56.994 58.100 -0.082 0.000 1.224 215 Y CB 1.974 40.406 38.460 -0.047 0.000 1.120 215 Y HN 0.757 nan 8.280 nan 0.000 0.457 216 A N 3.418 126.278 122.820 0.067 0.000 2.313 216 A HA 0.923 5.244 4.320 0.002 0.000 0.323 216 A C -1.027 176.646 177.584 0.147 0.000 1.133 216 A CA -0.838 51.245 52.037 0.077 0.000 0.847 216 A CB 1.117 20.122 19.000 0.008 0.000 1.308 216 A HN 0.731 nan 8.150 nan 0.000 0.475 217 L N 0.600 121.958 121.223 0.225 0.000 2.344 217 L HA 0.404 4.745 4.340 0.002 0.000 0.272 217 L C 0.238 177.255 176.870 0.244 0.000 1.035 217 L CA -0.724 54.298 54.840 0.303 0.000 0.807 217 L CB 1.305 43.672 42.059 0.512 0.000 1.237 217 L HN 0.685 nan 8.230 nan 0.000 0.442 218 K N 1.700 122.181 120.400 0.135 0.000 2.202 218 K HA 0.273 4.594 4.320 0.002 0.000 0.264 218 K C -2.319 174.038 176.600 -0.404 0.000 1.010 218 K CA -1.592 54.670 56.287 -0.042 0.000 0.940 218 K CB 0.191 32.685 32.500 -0.010 0.000 0.983 218 K HN 0.251 nan 8.250 nan 0.000 0.475 219 P HA -0.084 nan 4.420 nan 0.000 0.265 219 P C -0.613 176.282 177.300 -0.675 0.000 1.187 219 P CA 0.201 62.201 63.100 -1.834 0.000 0.766 219 P CB 0.214 31.174 31.700 -1.233 0.000 0.820 220 F N 2.777 122.430 119.950 -0.495 0.000 2.651 220 F HA 0.444 4.972 4.527 0.001 0.000 0.369 220 F C 1.525 177.312 175.800 -0.022 0.000 1.187 220 F CA 0.054 58.005 58.000 -0.082 0.000 1.335 220 F CB -1.414 37.649 39.000 0.104 0.000 1.707 220 F HN 0.401 nan 8.300 nan 0.000 0.637 221 G N 0.685 109.547 108.800 0.103 0.000 2.321 221 G HA2 0.077 4.038 3.960 0.002 0.000 0.339 221 G HA3 0.077 4.038 3.960 0.002 0.000 0.339 221 G C -1.087 173.831 174.900 0.031 0.000 1.518 221 G CA -1.443 43.716 45.100 0.098 0.000 0.994 221 G HN 0.181 nan 8.290 nan 0.000 0.668 222 R N 0.762 121.288 120.500 0.044 0.000 2.401 222 R HA 0.466 4.807 4.340 0.002 0.000 0.299 222 R C 1.125 177.449 176.300 0.041 0.000 1.064 222 R CA 0.348 56.462 56.100 0.023 0.000 1.000 222 R CB 0.701 31.015 30.300 0.022 0.000 0.973 222 R HN 0.770 nan 8.270 nan 0.000 0.438 223 T N -1.790 112.777 114.554 0.022 0.000 2.849 223 T HA 0.126 4.477 4.350 0.002 0.000 0.276 223 T C 1.520 176.235 174.700 0.025 0.000 0.971 223 T CA -0.976 61.152 62.100 0.047 0.000 0.949 223 T CB 1.075 69.961 68.868 0.030 0.000 1.093 223 T HN 0.187 nan 8.240 nan 0.000 0.545 224 V N 0.788 120.722 119.914 0.034 0.000 2.490 224 V HA -0.172 3.949 4.120 0.002 0.000 0.250 224 V C 2.705 178.781 176.094 -0.031 0.000 1.061 224 V CA 1.961 64.265 62.300 0.008 0.000 1.064 224 V CB -1.055 30.778 31.823 0.016 0.000 0.670 224 V HN 0.800 nan 8.190 nan 0.000 0.461 225 M N -0.060 119.501 119.600 -0.064 0.000 2.086 225 M HA -0.207 4.274 4.480 0.002 0.000 0.261 225 M C 2.038 178.301 176.300 -0.061 0.000 1.067 225 M CA 2.292 57.536 55.300 -0.093 0.000 1.116 225 M CB -0.757 31.734 32.600 -0.182 0.000 1.348 225 M HN 0.383 nan 8.290 nan 0.000 0.407 226 N N -0.027 118.644 118.700 -0.048 0.000 2.060 226 N HA -0.248 4.493 4.740 0.002 0.000 0.195 226 N C 1.649 177.154 175.510 -0.008 0.000 1.028 226 N CA 1.656 54.691 53.050 -0.024 0.000 0.861 226 N CB -0.150 38.329 38.487 -0.013 0.000 1.029 226 N HN 0.260 nan 8.380 nan 0.000 0.428 227 E N 0.897 121.095 120.200 -0.003 0.000 2.072 227 E HA -0.056 4.295 4.350 0.002 0.000 0.191 227 E C 1.775 178.392 176.600 0.028 0.000 0.985 227 E CA 0.898 57.306 56.400 0.014 0.000 0.801 227 E CB -0.214 29.496 29.700 0.016 0.000 0.750 227 E HN 0.338 nan 8.360 nan 0.000 0.452 228 L N 0.297 121.520 121.223 -0.001 0.000 2.017 228 L HA -0.164 4.176 4.340 0.002 0.000 0.208 228 L C 2.683 179.592 176.870 0.064 0.000 1.073 228 L CA 1.720 56.565 54.840 0.009 0.000 0.745 228 L CB -0.485 41.501 42.059 -0.122 0.000 0.894 228 L HN 0.146 nan 8.230 nan 0.000 0.432 229 K N 0.157 120.563 120.400 0.010 0.000 2.026 229 K HA -0.214 4.107 4.320 0.002 0.000 0.208 229 K C 1.630 178.234 176.600 0.006 0.000 1.048 229 K CA 1.900 58.188 56.287 0.002 0.000 0.929 229 K CB -0.011 32.479 32.500 -0.017 0.000 0.713 229 K HN 0.201 nan 8.250 nan 0.000 0.439 230 D N 0.057 120.464 120.400 0.012 0.000 2.218 230 D HA -0.069 4.572 4.640 0.002 0.000 0.204 230 D C 1.134 177.443 176.300 0.014 0.000 0.976 230 D CA 0.916 54.922 54.000 0.009 0.000 0.853 230 D CB 0.085 40.892 40.800 0.012 0.000 0.939 230 D HN 0.088 nan 8.370 nan 0.000 0.481 231 S N 0.082 115.810 115.700 0.047 0.000 2.597 231 S HA 0.007 4.478 4.470 0.002 0.000 0.224 231 S C 0.075 174.636 174.600 -0.065 0.000 0.955 231 S CA -0.145 58.089 58.200 0.056 0.000 0.933 231 S CB 0.410 63.727 63.200 0.195 0.000 0.788 231 S HN 0.095 nan 8.310 nan 0.000 0.488 232 D N -0.012 120.340 120.400 -0.079 0.000 3.017 232 D HA -0.182 4.459 4.640 0.002 0.000 0.220 232 D C -0.844 175.278 176.300 -0.297 0.000 1.141 232 D CA 0.659 54.558 54.000 -0.168 0.000 0.848 232 D CB -1.723 38.962 40.800 -0.191 0.000 1.102 232 D HN 0.475 nan 8.370 nan 0.000 0.427 233 Y N 0.553 120.790 120.300 -0.105 0.000 2.403 233 Y HA 0.390 4.941 4.550 0.002 0.000 0.323 233 Y C 1.285 177.108 175.900 -0.128 0.000 1.226 233 Y CA -0.635 57.368 58.100 -0.161 0.000 1.235 233 Y CB 0.756 39.014 38.460 -0.336 0.000 1.248 233 Y HN -0.128 nan 8.280 nan 0.000 0.489 234 D N 1.363 121.812 120.400 0.082 0.000 2.304 234 D HA 0.272 4.913 4.640 0.002 0.000 0.250 234 D C -1.015 175.250 176.300 -0.059 0.000 1.107 234 D CA 0.160 54.169 54.000 0.015 0.000 0.885 234 D CB 1.748 42.594 40.800 0.076 0.000 1.192 234 D HN 0.130 nan 8.370 nan 0.000 0.436 235 V N 4.089 123.946 119.914 -0.096 0.000 2.385 235 V HA 0.269 4.390 4.120 0.002 0.000 0.277 235 V C 0.174 176.195 176.094 -0.121 0.000 1.012 235 V CA -0.640 61.596 62.300 -0.106 0.000 0.832 235 V CB 0.927 32.707 31.823 -0.071 0.000 1.028 235 V HN 0.366 nan 8.190 nan 0.000 0.436 236 I N 4.128 124.584 120.570 -0.190 0.000 2.304 236 I HA 0.651 4.822 4.170 0.002 0.000 0.291 236 I C 0.686 176.770 176.117 -0.056 0.000 1.018 236 I CA -0.217 60.978 61.300 -0.175 0.000 1.260 236 I CB 1.506 39.304 38.000 -0.336 0.000 1.390 236 I HN 0.616 nan 8.210 nan 0.000 0.475 237 A N 8.268 131.068 122.820 -0.032 0.000 2.274 237 A HA 0.795 5.116 4.320 0.002 0.000 0.309 237 A C -0.427 177.149 177.584 -0.013 0.000 1.226 237 A CA -0.391 51.639 52.037 -0.011 0.000 0.853 237 A CB 0.353 19.335 19.000 -0.030 0.000 1.146 237 A HN 0.702 nan 8.150 nan 0.000 0.518 238 I N 2.549 123.122 120.570 0.004 0.000 2.436 238 I HA 0.608 4.779 4.170 0.002 0.000 0.289 238 I C 0.928 177.037 176.117 -0.014 0.000 1.010 238 I CA 0.197 61.505 61.300 0.013 0.000 1.098 238 I CB 1.643 39.681 38.000 0.063 0.000 1.266 238 I HN 1.101 nan 8.210 nan 0.000 0.434 239 G N 5.888 114.673 108.800 -0.025 0.000 2.498 239 G HA2 -0.224 3.737 3.960 0.002 0.000 0.251 239 G HA3 -0.224 3.737 3.960 0.002 0.000 0.251 239 G C 0.540 175.396 174.900 -0.073 0.000 1.170 239 G CA -0.360 44.714 45.100 -0.044 0.000 0.944 239 G HN 0.527 nan 8.290 nan 0.000 0.567 240 K N 0.646 120.986 120.400 -0.099 0.000 2.555 240 K HA 0.184 4.505 4.320 0.002 0.000 0.193 240 K C 2.532 179.025 176.600 -0.178 0.000 1.032 240 K CA 0.438 56.642 56.287 -0.138 0.000 1.004 240 K CB -0.226 32.178 32.500 -0.160 0.000 0.804 240 K HN 0.448 nan 8.250 nan 0.000 0.496 241 I N 0.752 121.217 120.570 -0.174 0.000 2.118 241 I HA -0.293 3.878 4.170 0.002 0.000 0.241 241 I C 2.417 178.523 176.117 -0.017 0.000 1.070 241 I CA 1.307 62.494 61.300 -0.188 0.000 1.327 241 I CB -1.286 36.519 38.000 -0.325 0.000 1.034 241 I HN 0.138 nan 8.210 nan 0.000 0.405 242 S N 0.524 116.208 115.700 -0.026 0.000 2.359 242 S HA -0.225 4.246 4.470 0.002 0.000 0.224 242 S C 1.698 176.301 174.600 0.005 0.000 1.035 242 S CA 1.938 60.145 58.200 0.013 0.000 1.018 242 S CB -0.216 62.972 63.200 -0.021 0.000 0.876 242 S HN 0.376 nan 8.310 nan 0.000 0.448 243 D N 1.038 121.403 120.400 -0.058 0.000 2.123 243 D HA -0.058 4.583 4.640 0.002 0.000 0.196 243 D C 1.840 178.083 176.300 -0.095 0.000 0.992 243 D CA 1.162 55.111 54.000 -0.085 0.000 0.833 243 D CB -0.431 40.298 40.800 -0.117 0.000 0.954 243 D HN 0.471 nan 8.370 nan 0.000 0.455 244 I N -0.512 119.954 120.570 -0.173 0.000 2.286 244 I HA -0.274 3.897 4.170 0.002 0.000 0.248 244 I C 1.288 177.328 176.117 -0.130 0.000 1.115 244 I CA 1.119 62.231 61.300 -0.313 0.000 1.392 244 I CB -0.143 37.462 38.000 -0.659 0.000 1.065 244 I HN 0.056 nan 8.210 nan 0.000 0.418 245 Y N -0.325 120.032 120.300 0.095 0.000 2.468 245 Y HA 0.084 4.635 4.550 0.002 0.000 0.268 245 Y C 0.565 176.476 175.900 0.019 0.000 1.177 245 Y CA -0.252 57.916 58.100 0.113 0.000 1.265 245 Y CB -0.181 38.313 38.460 0.057 0.000 1.103 245 Y HN 0.103 nan 8.280 nan 0.000 0.522 246 D N 0.692 121.160 120.400 0.114 0.000 2.701 246 D HA -0.221 4.420 4.640 0.002 0.000 0.235 246 D C 1.389 177.709 176.300 0.033 0.000 1.155 246 D CA 1.412 55.439 54.000 0.045 0.000 0.649 246 D CB -1.093 39.732 40.800 0.042 0.000 1.050 246 D HN 0.680 nan 8.370 nan 0.000 0.425 247 G N -0.814 108.016 108.800 0.049 0.000 2.184 247 G HA2 -0.345 3.616 3.960 0.002 0.000 0.264 247 G HA3 -0.345 3.616 3.960 0.002 0.000 0.264 247 G C 0.028 174.939 174.900 0.017 0.000 0.975 247 G CA 0.347 45.459 45.100 0.020 0.000 0.642 247 G HN 0.478 nan 8.290 nan 0.000 0.536 248 E N 0.602 120.825 120.200 0.038 0.000 2.328 248 E HA 0.413 4.764 4.350 0.002 0.000 0.265 248 E C 1.336 177.917 176.600 -0.031 0.000 1.057 248 E CA 0.994 57.396 56.400 0.004 0.000 0.916 248 E CB 0.364 30.064 29.700 0.000 0.000 0.993 248 E HN 1.414 nan 8.360 nan 0.000 0.446 249 G N 2.327 111.106 108.800 -0.035 0.000 2.162 249 G HA2 -0.276 3.685 3.960 0.002 0.000 0.260 249 G HA3 -0.276 3.685 3.960 0.002 0.000 0.260 249 G C 0.307 175.176 174.900 -0.052 0.000 0.976 249 G CA 0.240 45.311 45.100 -0.049 0.000 0.655 249 G HN 0.394 nan 8.290 nan 0.000 0.533 250 V N 1.357 121.247 119.914 -0.040 0.000 2.465 250 V HA 0.549 4.670 4.120 0.002 0.000 0.279 250 V C 1.613 177.685 176.094 -0.038 0.000 1.045 250 V CA 0.718 62.994 62.300 -0.039 0.000 0.938 250 V CB 1.384 33.191 31.823 -0.027 0.000 0.986 250 V HN 0.662 nan 8.190 nan 0.000 0.467 251 T N 0.680 115.206 114.554 -0.047 0.000 3.015 251 T HA 0.224 4.575 4.350 0.002 0.000 0.250 251 T C 0.348 175.020 174.700 -0.046 0.000 1.057 251 T CA 0.221 62.294 62.100 -0.044 0.000 1.066 251 T CB 0.301 69.142 68.868 -0.045 0.000 0.959 251 T HN 0.655 nan 8.240 nan 0.000 0.488 252 E N 0.212 120.379 120.200 -0.056 0.000 2.335 252 E HA 0.530 4.881 4.350 0.002 0.000 0.280 252 E C -1.816 174.754 176.600 -0.050 0.000 0.918 252 E CA -0.642 55.727 56.400 -0.052 0.000 0.765 252 E CB 2.099 31.760 29.700 -0.064 0.000 1.218 252 E HN 0.056 nan 8.360 nan 0.000 0.425 253 S N 4.486 120.163 115.700 -0.038 0.000 2.502 253 S HA 0.569 5.040 4.470 0.002 0.000 0.304 253 S C -1.220 173.363 174.600 -0.028 0.000 1.097 253 S CA -0.674 57.505 58.200 -0.034 0.000 1.045 253 S CB 0.518 63.698 63.200 -0.033 0.000 1.019 253 S HN 0.499 nan 8.310 nan 0.000 0.481 254 L N 5.504 126.713 121.223 -0.023 0.000 2.324 254 L HA 0.540 4.881 4.340 0.002 0.000 0.274 254 L C 0.527 177.387 176.870 -0.016 0.000 1.012 254 L CA -0.680 54.151 54.840 -0.014 0.000 0.859 254 L CB 1.115 43.172 42.059 -0.003 0.000 1.224 254 L HN 0.518 nan 8.230 nan 0.000 0.429 255 R N 1.439 121.927 120.500 -0.020 0.000 2.594 255 R HA 0.412 4.753 4.340 0.002 0.000 0.272 255 R C 0.168 176.457 176.300 -0.018 0.000 1.074 255 R CA 0.005 56.090 56.100 -0.025 0.000 1.105 255 R CB 1.102 31.385 30.300 -0.028 0.000 1.008 255 R HN 0.637 nan 8.270 nan 0.000 0.472 256 T N -2.102 112.438 114.554 -0.024 0.000 2.906 256 T HA 0.340 4.691 4.350 0.002 0.000 0.295 256 T C 0.330 175.012 174.700 -0.030 0.000 1.075 256 T CA -1.086 61.002 62.100 -0.020 0.000 1.005 256 T CB 1.970 70.828 68.868 -0.017 0.000 1.136 256 T HN 0.725 nan 8.240 nan 0.000 0.498 257 K N -0.201 120.183 120.400 -0.027 0.000 2.402 257 K HA 0.432 4.753 4.320 0.002 0.000 0.203 257 K C 0.377 176.952 176.600 -0.042 0.000 1.077 257 K CA -0.271 55.997 56.287 -0.032 0.000 1.051 257 K CB 0.447 32.934 32.500 -0.022 0.000 0.907 257 K HN 0.739 nan 8.250 nan 0.000 0.554 258 S N -1.000 114.674 115.700 -0.044 0.000 2.611 258 S HA 0.228 4.699 4.470 0.002 0.000 0.268 258 S C -0.271 174.291 174.600 -0.064 0.000 1.156 258 S CA -0.938 57.229 58.200 -0.056 0.000 0.817 258 S CB 0.887 64.067 63.200 -0.033 0.000 1.122 258 S HN 0.140 nan 8.310 nan 0.000 0.466 259 N N -0.042 118.598 118.700 -0.100 0.000 2.104 259 N HA -0.132 4.609 4.740 0.002 0.000 0.190 259 N C 1.451 176.954 175.510 -0.013 0.000 1.024 259 N CA 1.626 54.612 53.050 -0.106 0.000 0.853 259 N CB -0.302 38.055 38.487 -0.217 0.000 1.008 259 N HN 0.460 nan 8.380 nan 0.000 0.424 260 M N 0.667 120.267 119.600 -0.000 0.000 2.159 260 M HA -0.124 4.357 4.480 0.002 0.000 0.263 260 M C 1.577 177.888 176.300 0.019 0.000 1.063 260 M CA 1.289 56.602 55.300 0.022 0.000 1.110 260 M CB -1.038 31.573 32.600 0.018 0.000 1.374 260 M HN 0.084 nan 8.290 nan 0.000 0.411 261 D N -0.033 120.371 120.400 0.007 0.000 2.144 261 D HA -0.081 4.560 4.640 0.002 0.000 0.200 261 D C 2.013 178.325 176.300 0.018 0.000 0.978 261 D CA 1.601 55.606 54.000 0.008 0.000 0.833 261 D CB -0.249 40.550 40.800 -0.002 0.000 0.961 261 D HN 0.350 nan 8.370 nan 0.000 0.470 262 G N 0.235 109.046 108.800 0.017 0.000 2.446 262 G HA2 -0.244 3.717 3.960 0.002 0.000 0.217 262 G HA3 -0.244 3.717 3.960 0.002 0.000 0.217 262 G C 1.531 176.473 174.900 0.070 0.000 1.168 262 G CA 0.948 46.070 45.100 0.038 0.000 0.771 262 G HN 0.193 nan 8.290 nan 0.000 0.551 263 M N 1.011 120.657 119.600 0.077 0.000 2.175 263 M HA 0.002 4.483 4.480 0.002 0.000 0.264 263 M C 1.959 178.291 176.300 0.053 0.000 1.063 263 M CA 0.847 56.197 55.300 0.084 0.000 1.119 263 M CB -0.959 31.691 32.600 0.083 0.000 1.377 263 M HN 0.114 nan 8.290 nan 0.000 0.415 264 D N 0.586 121.010 120.400 0.040 0.000 2.117 264 D HA -0.139 4.502 4.640 0.002 0.000 0.197 264 D C 1.996 178.323 176.300 0.044 0.000 0.987 264 D CA 1.226 55.245 54.000 0.032 0.000 0.829 264 D CB -0.109 40.705 40.800 0.023 0.000 0.961 264 D HN 0.165 nan 8.370 nan 0.000 0.460 265 K N 0.381 120.811 120.400 0.050 0.000 2.097 265 K HA -0.028 4.293 4.320 0.002 0.000 0.205 265 K C 1.880 178.534 176.600 0.091 0.000 1.050 265 K CA 0.074 56.396 56.287 0.059 0.000 0.938 265 K CB -0.562 31.966 32.500 0.047 0.000 0.718 265 K HN 0.049 nan 8.250 nan 0.000 0.442 266 L N 0.198 121.485 121.223 0.107 0.000 2.012 266 L HA -0.155 4.186 4.340 0.002 0.000 0.210 266 L C 1.786 178.722 176.870 0.110 0.000 1.073 266 L CA 1.539 56.467 54.840 0.147 0.000 0.748 266 L CB -0.453 41.695 42.059 0.147 0.000 0.891 266 L HN -0.047 nan 8.230 nan 0.000 0.431 267 V N -0.073 119.878 119.914 0.061 0.000 2.343 267 V HA -0.302 3.819 4.120 0.002 0.000 0.247 267 V C 2.293 178.431 176.094 0.072 0.000 1.051 267 V CA 1.931 64.253 62.300 0.037 0.000 1.036 267 V CB -0.849 30.984 31.823 0.017 0.000 0.654 267 V HN 0.470 nan 8.190 nan 0.000 0.451 268 D N 0.438 120.887 120.400 0.081 0.000 2.123 268 D HA -0.173 4.468 4.640 0.002 0.000 0.196 268 D C 2.400 178.786 176.300 0.144 0.000 0.992 268 D CA 2.202 56.256 54.000 0.091 0.000 0.833 268 D CB -0.502 40.340 40.800 0.069 0.000 0.954 268 D HN 0.646 nan 8.370 nan 0.000 0.455 269 T N -1.017 113.651 114.554 0.190 0.000 2.867 269 T HA -0.062 4.289 4.350 0.002 0.000 0.268 269 T C 2.353 177.387 174.700 0.556 0.000 1.057 269 T CA 0.492 62.777 62.100 0.308 0.000 1.136 269 T CB -0.590 68.437 68.868 0.265 0.000 0.874 269 T HN 0.089 nan 8.240 nan 0.000 0.466 270 L N 1.444 122.900 121.223 0.387 0.000 2.079 270 L HA -0.070 4.271 4.340 0.002 0.000 0.210 270 L C 2.605 179.608 176.870 0.223 0.000 1.081 270 L CA 1.284 56.268 54.840 0.240 0.000 0.752 270 L CB -0.658 41.356 42.059 -0.075 0.000 0.896 270 L HN 0.272 nan 8.230 nan 0.000 0.433 271 N N -0.583 118.224 118.700 0.178 0.000 2.512 271 N HA 0.006 4.747 4.740 0.002 0.000 0.183 271 N C 0.542 176.155 175.510 0.172 0.000 1.073 271 N CA 0.672 53.806 53.050 0.141 0.000 0.911 271 N CB -0.055 38.491 38.487 0.098 0.000 0.964 271 N HN 0.329 nan 8.380 nan 0.000 0.447 272 M N 0.375 120.129 119.600 0.257 0.000 2.250 272 M HA 0.073 4.554 4.480 0.002 0.000 0.344 272 M C -0.122 176.370 176.300 0.319 0.000 1.150 272 M CA -0.427 55.042 55.300 0.281 0.000 1.147 272 M CB 0.813 33.604 32.600 0.320 0.000 1.498 272 M HN -0.198 nan 8.290 nan 0.000 0.461 273 D N 3.378 123.912 120.400 0.223 0.000 2.347 273 D HA 0.430 5.071 4.640 0.002 0.000 0.235 273 D C -1.519 174.923 176.300 0.236 0.000 1.149 273 D CA 0.026 54.118 54.000 0.154 0.000 0.850 273 D CB 0.156 41.011 40.800 0.092 0.000 1.061 273 D HN 0.353 nan 8.370 nan 0.000 0.487 274 F N 0.390 120.383 119.950 0.071 0.000 2.662 274 F HA 0.642 5.170 4.527 0.002 0.000 0.312 274 F C -1.068 174.768 175.800 0.060 0.000 1.113 274 F CA -1.081 56.946 58.000 0.045 0.000 0.951 274 F CB 1.678 40.691 39.000 0.022 0.000 1.344 274 F HN 0.046 nan 8.300 nan 0.000 0.462 275 T N 1.020 115.687 114.554 0.189 0.000 2.841 275 T HA 0.730 5.081 4.350 0.002 0.000 0.285 275 T C -0.231 174.620 174.700 0.251 0.000 0.991 275 T CA 0.442 62.637 62.100 0.158 0.000 0.966 275 T CB 0.621 69.618 68.868 0.216 0.000 0.962 275 T HN 1.964 nan 8.240 nan 0.000 0.438 276 G N 3.443 112.261 108.800 0.029 0.000 2.233 276 G HA2 0.233 4.194 3.960 0.002 0.000 0.162 276 G HA3 0.233 4.194 3.960 0.002 0.000 0.162 276 G C -1.934 172.931 174.900 -0.058 0.000 1.327 276 G CA -0.296 44.501 45.100 -0.505 0.000 1.187 276 G HN 0.976 nan 8.290 nan 0.000 0.479 277 L N 1.080 122.266 121.223 -0.062 0.000 2.362 277 L HA 0.851 5.192 4.340 0.002 0.000 0.275 277 L C 0.089 176.887 176.870 -0.120 0.000 0.998 277 L CA -0.283 54.535 54.840 -0.038 0.000 0.820 277 L CB 2.074 44.080 42.059 -0.089 0.000 1.270 277 L HN 0.926 nan 8.230 nan 0.000 0.415 278 S N 5.613 121.227 115.700 -0.144 0.000 2.449 278 S HA 0.580 5.051 4.470 0.002 0.000 0.310 278 S C -1.150 173.545 174.600 0.157 0.000 1.096 278 S CA -0.476 57.661 58.200 -0.105 0.000 1.095 278 S CB 0.250 63.392 63.200 -0.097 0.000 1.007 278 S HN 0.554 nan 8.310 nan 0.000 0.474 279 F N 6.210 126.173 119.950 0.021 0.000 2.496 279 F HA 0.562 5.090 4.527 0.002 0.000 0.341 279 F C -1.233 174.636 175.800 0.115 0.000 1.134 279 F CA -1.290 56.761 58.000 0.084 0.000 0.968 279 F CB 1.121 40.155 39.000 0.057 0.000 1.205 279 F HN 0.537 nan 8.300 nan 0.000 0.436 280 L N 6.252 127.784 121.223 0.514 0.000 2.329 280 L HA 0.494 4.835 4.340 0.002 0.000 0.279 280 L C -1.424 175.585 176.870 0.231 0.000 1.014 280 L CA -0.266 54.734 54.840 0.266 0.000 0.814 280 L CB 1.794 44.002 42.059 0.248 0.000 1.257 280 L HN 0.653 nan 8.230 nan 0.000 0.424 281 N N 3.918 122.672 118.700 0.091 0.000 2.392 281 N HA 0.504 5.245 4.740 0.002 0.000 0.283 281 N C -1.506 174.033 175.510 0.050 0.000 1.003 281 N CA -0.483 52.622 53.050 0.092 0.000 0.892 281 N CB 0.986 39.486 38.487 0.022 0.000 1.193 281 N HN 0.712 nan 8.380 nan 0.000 0.487 282 L N 4.425 125.685 121.223 0.062 0.000 2.270 282 L HA 0.306 4.647 4.340 0.002 0.000 0.286 282 L C 0.911 177.736 176.870 -0.075 0.000 1.059 282 L CA -0.400 54.420 54.840 -0.033 0.000 0.839 282 L CB 1.273 43.325 42.059 -0.013 0.000 1.221 282 L HN 0.509 nan 8.230 nan 0.000 0.431 283 V N 2.043 121.884 119.914 -0.121 0.000 3.052 283 V HA -0.101 4.020 4.120 0.002 0.000 0.254 283 V C 1.558 177.553 176.094 -0.166 0.000 1.100 283 V CA 1.238 63.482 62.300 -0.093 0.000 1.112 283 V CB 0.151 31.928 31.823 -0.076 0.000 0.738 283 V HN 0.751 nan 8.190 nan 0.000 0.469 284 D N 0.505 120.717 120.400 -0.313 0.000 2.149 284 D HA -0.184 4.457 4.640 0.002 0.000 0.198 284 D C 1.906 178.030 176.300 -0.293 0.000 0.990 284 D CA 1.489 55.285 54.000 -0.339 0.000 0.839 284 D CB -0.317 40.285 40.800 -0.330 0.000 0.948 284 D HN 0.515 nan 8.370 nan 0.000 0.460 285 F N 0.932 120.811 119.950 -0.117 0.000 2.120 285 F HA -0.159 4.369 4.527 0.001 0.000 0.300 285 F C 2.285 177.819 175.800 -0.445 0.000 1.095 285 F CA 1.220 58.997 58.000 -0.371 0.000 1.249 285 F CB -0.882 37.942 39.000 -0.294 0.000 0.995 285 F HN -0.018 nan 8.300 nan 0.000 0.480 286 D N -0.518 119.871 120.400 -0.018 0.000 2.144 286 D HA -0.009 4.632 4.640 0.002 0.000 0.207 286 D C 2.172 178.513 176.300 0.069 0.000 0.970 286 D CA 1.163 55.176 54.000 0.022 0.000 0.853 286 D CB -0.206 40.659 40.800 0.108 0.000 1.007 286 D HN 0.085 nan 8.370 nan 0.000 0.469 287 A N -0.286 122.537 122.820 0.004 0.000 2.014 287 A HA 0.067 4.388 4.320 0.002 0.000 0.218 287 A C 2.135 179.627 177.584 -0.153 0.000 1.163 287 A CA 0.784 52.817 52.037 -0.007 0.000 0.652 287 A CB -0.368 18.592 19.000 -0.068 0.000 0.808 287 A HN 0.352 nan 8.150 nan 0.000 0.449 288 L N -3.226 117.751 121.223 -0.411 0.000 2.362 288 L HA 0.202 4.542 4.340 0.002 0.000 0.204 288 L C 1.995 178.428 176.870 -0.728 0.000 1.060 288 L CA 0.655 55.031 54.840 -0.774 0.000 0.827 288 L CB -0.159 41.096 42.059 -1.340 0.000 1.027 288 L HN 0.418 nan 8.230 nan 0.000 0.474 289 F N -0.899 118.993 119.950 -0.096 0.000 2.592 289 F HA 0.273 4.801 4.527 0.002 0.000 0.280 289 F C 2.372 178.194 175.800 0.037 0.000 1.083 289 F CA 0.376 58.338 58.000 -0.063 0.000 1.365 289 F CB -0.582 38.314 39.000 -0.173 0.000 1.100 289 F HN -0.092 nan 8.300 nan 0.000 0.633 290 G N 0.338 109.207 108.800 0.115 0.000 2.434 290 G HA2 -0.188 3.773 3.960 0.002 0.000 0.214 290 G HA3 -0.188 3.773 3.960 0.002 0.000 0.214 290 G C 1.436 176.393 174.900 0.095 0.000 1.202 290 G CA 0.849 46.064 45.100 0.192 0.000 0.788 290 G HN 0.293 nan 8.290 nan 0.000 0.539 291 H N 0.612 119.766 119.070 0.139 0.000 2.421 291 H HA 0.051 4.608 4.556 0.002 0.000 0.298 291 H C 2.596 177.971 175.328 0.078 0.000 1.087 291 H CA 1.010 57.121 56.048 0.104 0.000 1.330 291 H CB 0.099 29.900 29.762 0.065 0.000 1.388 291 H HN 0.295 nan 8.280 nan 0.000 0.526 292 R N 0.564 121.169 120.500 0.174 0.000 2.313 292 R HA 0.024 4.364 4.340 0.002 0.000 0.199 292 R C 0.123 176.498 176.300 0.125 0.000 0.958 292 R CA -0.151 56.020 56.100 0.119 0.000 1.047 292 R CB 0.376 30.719 30.300 0.071 0.000 0.955 292 R HN 0.030 nan 8.270 nan 0.000 0.481 293 R N 1.629 122.219 120.500 0.150 0.000 3.205 293 R HA -0.162 4.179 4.340 0.002 0.000 0.249 293 R C -0.948 175.418 176.300 0.111 0.000 0.937 293 R CA 0.676 56.854 56.100 0.130 0.000 0.641 293 R CB -2.153 28.204 30.300 0.094 0.000 1.114 293 R HN 0.293 nan 8.270 nan 0.000 0.451 294 D N 0.276 120.781 120.400 0.175 0.000 2.434 294 D HA 0.281 4.922 4.640 0.002 0.000 0.275 294 D C -1.210 175.170 176.300 0.133 0.000 1.172 294 D CA -2.241 51.852 54.000 0.155 0.000 0.916 294 D CB 1.062 42.024 40.800 0.270 0.000 1.041 294 D HN 0.030 nan 8.370 nan 0.000 0.501 295 P HA -0.175 nan 4.420 nan 0.000 0.219 295 P C 1.336 178.575 177.300 -0.103 0.000 1.150 295 P CA 0.822 63.840 63.100 -0.138 0.000 0.814 295 P CB 0.603 32.050 31.700 -0.421 0.000 0.787 296 Q N 0.882 120.601 119.800 -0.135 0.000 2.020 296 Q HA -0.092 4.249 4.340 0.002 0.000 0.202 296 Q C 2.422 178.411 176.000 -0.019 0.000 0.982 296 Q CA 2.508 58.367 55.803 0.093 0.000 0.838 296 Q CB -1.638 27.211 28.738 0.186 0.000 0.899 296 Q HN 0.193 nan 8.270 nan 0.000 0.423 297 G N -0.818 107.934 108.800 -0.079 0.000 2.442 297 G HA2 -0.304 3.657 3.960 0.002 0.000 0.219 297 G HA3 -0.304 3.657 3.960 0.002 0.000 0.219 297 G C 1.253 175.517 174.900 -1.059 0.000 1.141 297 G CA 0.974 45.806 45.100 -0.447 0.000 0.763 297 G HN 0.437 nan 8.290 nan 0.000 0.554 298 Y N 1.982 121.884 120.300 -0.664 0.000 2.145 298 Y HA -0.041 4.509 4.550 0.001 0.000 0.286 298 Y C 2.858 178.632 175.900 -0.209 0.000 1.145 298 Y CA 1.121 59.000 58.100 -0.368 0.000 1.148 298 Y CB -0.789 37.664 38.460 -0.010 0.000 0.981 298 Y HN 0.134 nan 8.280 nan 0.000 0.507 299 G N -0.480 108.366 108.800 0.076 0.000 2.446 299 G HA2 -0.276 3.685 3.960 0.002 0.000 0.217 299 G HA3 -0.276 3.685 3.960 0.002 0.000 0.217 299 G C 1.563 176.479 174.900 0.026 0.000 1.168 299 G CA 1.061 46.190 45.100 0.047 0.000 0.771 299 G HN 0.491 nan 8.290 nan 0.000 0.551 300 E N 0.517 120.690 120.200 -0.045 0.000 2.085 300 E HA -0.072 4.279 4.350 0.002 0.000 0.194 300 E C 2.926 179.521 176.600 -0.008 0.000 0.994 300 E CA 0.819 57.195 56.400 -0.040 0.000 0.801 300 E CB -0.206 29.452 29.700 -0.070 0.000 0.743 300 E HN 0.424 nan 8.360 nan 0.000 0.453 301 A N 1.070 123.844 122.820 -0.076 0.000 1.902 301 A HA -0.154 4.167 4.320 0.002 0.000 0.217 301 A C 2.185 180.011 177.584 0.403 0.000 1.181 301 A CA 1.014 53.114 52.037 0.105 0.000 0.623 301 A CB -0.598 18.425 19.000 0.038 0.000 0.818 301 A HN 0.131 nan 8.150 nan 0.000 0.443 302 L N -0.829 120.632 121.223 0.398 0.000 2.046 302 L HA -0.266 4.075 4.340 0.002 0.000 0.208 302 L C 2.899 179.935 176.870 0.276 0.000 1.077 302 L CA 1.656 56.700 54.840 0.339 0.000 0.747 302 L CB -0.510 41.622 42.059 0.120 0.000 0.896 302 L HN 0.491 nan 8.230 nan 0.000 0.432 303 Q N -0.400 119.495 119.800 0.158 0.000 2.119 303 Q HA -0.212 4.129 4.340 0.002 0.000 0.201 303 Q C 2.076 178.128 176.000 0.087 0.000 0.972 303 Q CA 1.341 57.199 55.803 0.091 0.000 0.847 303 Q CB -0.043 28.724 28.738 0.047 0.000 0.903 303 Q HN 0.540 nan 8.270 nan 0.000 0.433 304 E N 0.021 120.292 120.200 0.119 0.000 2.072 304 E HA -0.217 4.134 4.350 0.002 0.000 0.191 304 E C 1.705 178.378 176.600 0.121 0.000 0.985 304 E CA 1.153 57.611 56.400 0.096 0.000 0.801 304 E CB -0.176 29.580 29.700 0.092 0.000 0.750 304 E HN 0.377 nan 8.360 nan 0.000 0.452 305 Y N 1.894 122.261 120.300 0.111 0.000 2.145 305 Y HA -0.254 4.297 4.550 0.002 0.000 0.286 305 Y C 1.810 177.744 175.900 0.057 0.000 1.145 305 Y CA 2.063 60.240 58.100 0.129 0.000 1.148 305 Y CB -0.395 38.255 38.460 0.316 0.000 0.981 305 Y HN -0.022 nan 8.280 nan 0.000 0.507 306 D N 0.016 120.282 120.400 -0.223 0.000 2.144 306 D HA -0.174 4.467 4.640 0.002 0.000 0.199 306 D C 2.131 178.251 176.300 -0.299 0.000 0.984 306 D CA 1.397 55.178 54.000 -0.364 0.000 0.834 306 D CB -0.290 40.447 40.800 -0.105 0.000 0.955 306 D HN 0.478 nan 8.370 nan 0.000 0.465 307 A N -0.096 122.620 122.820 -0.174 0.000 2.067 307 A HA -0.092 4.229 4.320 0.002 0.000 0.219 307 A C 1.993 179.468 177.584 -0.181 0.000 1.158 307 A CA 0.707 52.659 52.037 -0.142 0.000 0.661 307 A CB -0.261 18.696 19.000 -0.073 0.000 0.801 307 A HN 0.100 nan 8.150 nan 0.000 0.452 308 R N -0.442 119.926 120.500 -0.220 0.000 2.200 308 R HA 0.154 4.495 4.340 0.002 0.000 0.208 308 R C 1.750 177.860 176.300 -0.317 0.000 1.033 308 R CA 0.417 56.393 56.100 -0.207 0.000 1.000 308 R CB -0.771 29.450 30.300 -0.131 0.000 0.906 308 R HN 0.570 nan 8.270 nan 0.000 0.462 309 L N 0.816 121.749 121.223 -0.483 0.000 2.083 309 L HA -0.112 4.229 4.340 0.002 0.000 0.209 309 L C -0.652 175.607 176.870 -1.018 0.000 1.083 309 L CA 1.389 55.782 54.840 -0.746 0.000 0.752 309 L CB -1.379 40.174 42.059 -0.844 0.000 0.899 309 L HN 0.071 nan 8.230 nan 0.000 0.433 310 P HA -0.197 nan 4.420 nan 0.000 0.218 310 P C 1.364 178.514 177.300 -0.251 0.000 1.149 310 P CA 1.231 64.052 63.100 -0.465 0.000 0.817 310 P CB 0.098 31.680 31.700 -0.195 0.000 0.785 311 E N -0.324 119.743 120.200 -0.221 0.000 2.072 311 E HA -0.134 4.217 4.350 0.002 0.000 0.191 311 E C 1.772 178.312 176.600 -0.101 0.000 0.985 311 E CA 1.011 57.341 56.400 -0.117 0.000 0.801 311 E CB -0.331 29.312 29.700 -0.095 0.000 0.750 311 E HN -0.064 nan 8.360 nan 0.000 0.452 312 V N 0.937 120.745 119.914 -0.177 0.000 2.287 312 V HA -0.267 3.854 4.120 0.002 0.000 0.248 312 V C 2.142 178.285 176.094 0.083 0.000 1.053 312 V CA 1.706 63.947 62.300 -0.099 0.000 1.027 312 V CB -0.699 31.052 31.823 -0.120 0.000 0.646 312 V HN 0.293 nan 8.190 nan 0.000 0.447 313 F N 1.071 121.031 119.950 0.017 0.000 2.126 313 F HA -0.153 4.375 4.527 0.002 0.000 0.299 313 F C 2.516 178.355 175.800 0.064 0.000 1.096 313 F CA 1.002 59.058 58.000 0.093 0.000 1.255 313 F CB -1.693 37.347 39.000 0.067 0.000 0.997 313 F HN 0.154 nan 8.300 nan 0.000 0.479 314 A N -0.137 122.805 122.820 0.203 0.000 1.972 314 A HA -0.184 4.137 4.320 0.002 0.000 0.219 314 A C 2.174 179.801 177.584 0.072 0.000 1.169 314 A CA 1.533 53.638 52.037 0.114 0.000 0.635 314 A CB -0.603 18.433 19.000 0.061 0.000 0.810 314 A HN 0.394 nan 8.150 nan 0.000 0.446 315 K N -0.744 119.683 120.400 0.045 0.000 2.356 315 K HA 0.258 4.579 4.320 0.002 0.000 0.195 315 K C -0.145 176.450 176.600 -0.008 0.000 1.037 315 K CA -0.203 56.088 56.287 0.007 0.000 1.014 315 K CB -0.060 32.423 32.500 -0.029 0.000 0.815 315 K HN 0.380 nan 8.250 nan 0.000 0.507 316 L N 2.593 123.820 121.223 0.007 0.000 2.490 316 L HA -0.020 4.321 4.340 0.002 0.000 0.274 316 L C 0.382 177.262 176.870 0.016 0.000 1.201 316 L CA 0.411 55.246 54.840 -0.009 0.000 0.869 316 L CB 0.235 42.299 42.059 0.008 0.000 1.123 316 L HN 0.055 nan 8.230 nan 0.000 0.484 317 K N 2.231 122.649 120.400 0.030 0.000 2.177 317 K HA 0.199 4.520 4.320 0.002 0.000 0.238 317 K C 0.678 177.296 176.600 0.029 0.000 1.015 317 K CA -0.962 55.346 56.287 0.035 0.000 0.922 317 K CB 1.001 33.529 32.500 0.047 0.000 1.127 317 K HN 0.415 nan 8.250 nan 0.000 0.469 318 E N 1.345 121.561 120.200 0.027 0.000 2.153 318 E HA -0.166 4.185 4.350 0.002 0.000 0.194 318 E C 0.582 177.225 176.600 0.070 0.000 0.988 318 E CA 1.332 57.748 56.400 0.027 0.000 0.811 318 E CB -0.132 29.575 29.700 0.013 0.000 0.746 318 E HN 0.580 nan 8.360 nan 0.000 0.466 319 D N 0.576 121.025 120.400 0.082 0.000 2.491 319 D HA 0.063 4.704 4.640 0.002 0.000 0.228 319 D C -0.408 176.040 176.300 0.247 0.000 1.183 319 D CA -0.231 53.851 54.000 0.137 0.000 0.827 319 D CB -0.097 40.726 40.800 0.039 0.000 0.989 319 D HN -0.197 nan 8.370 nan 0.000 0.494 320 D N 0.529 121.053 120.400 0.207 0.000 2.198 320 D HA 0.444 5.085 4.640 0.002 0.000 0.247 320 D C -0.673 175.603 176.300 -0.039 0.000 1.010 320 D CA -0.615 53.489 54.000 0.174 0.000 0.880 320 D CB 2.366 43.309 40.800 0.238 0.000 1.209 320 D HN 0.051 nan 8.370 nan 0.000 0.451 321 L N 2.020 123.126 121.223 -0.195 0.000 2.362 321 L HA 0.481 4.822 4.340 0.002 0.000 0.275 321 L C -1.735 175.124 176.870 -0.019 0.000 0.998 321 L CA -0.848 53.737 54.840 -0.424 0.000 0.820 321 L CB 1.684 43.121 42.059 -1.037 0.000 1.270 321 L HN 0.237 nan 8.230 nan 0.000 0.415 322 L N 5.888 127.135 121.223 0.039 0.000 2.282 322 L HA 0.634 4.975 4.340 0.002 0.000 0.288 322 L C -1.521 175.445 176.870 0.160 0.000 1.033 322 L CA -0.046 54.910 54.840 0.193 0.000 0.807 322 L CB 1.144 43.361 42.059 0.264 0.000 1.209 322 L HN 0.598 nan 8.230 nan 0.000 0.423 323 L N 6.752 128.071 121.223 0.160 0.000 2.333 323 L HA 0.567 4.908 4.340 0.002 0.000 0.280 323 L C -0.782 176.173 176.870 0.142 0.000 1.004 323 L CA -0.446 54.475 54.840 0.134 0.000 0.820 323 L CB 1.787 43.904 42.059 0.096 0.000 1.247 323 L HN 0.565 nan 8.230 nan 0.000 0.416 324 I N 2.371 123.019 120.570 0.129 0.000 2.436 324 I HA 0.569 4.740 4.170 0.002 0.000 0.289 324 I C -0.023 176.118 176.117 0.041 0.000 1.010 324 I CA -0.049 61.323 61.300 0.120 0.000 1.098 324 I CB 2.228 40.333 38.000 0.175 0.000 1.266 324 I HN 0.578 nan 8.210 nan 0.000 0.434 325 T N 3.712 118.264 114.554 -0.004 0.000 2.626 325 T HA 0.884 5.235 4.350 0.002 0.000 0.299 325 T C -1.697 172.920 174.700 -0.139 0.000 1.181 325 T CA -0.298 61.745 62.100 -0.095 0.000 1.053 325 T CB 1.827 70.609 68.868 -0.144 0.000 1.566 325 T HN 0.698 nan 8.240 nan 0.000 0.486 326 A N 0.205 122.881 122.820 -0.241 0.000 2.564 326 A HA 0.704 5.025 4.320 0.002 0.000 0.288 326 A C -0.396 176.954 177.584 -0.391 0.000 1.164 326 A CA 0.041 51.915 52.037 -0.271 0.000 0.712 326 A CB 1.294 20.143 19.000 -0.251 0.000 1.303 326 A HN 0.839 nan 8.150 nan 0.000 0.418 327 D N -1.384 118.796 120.400 -0.368 0.000 2.441 327 D HA 0.256 4.897 4.640 0.002 0.000 0.210 327 D C 0.246 176.583 176.300 0.062 0.000 1.102 327 D CA 1.154 55.025 54.000 -0.215 0.000 0.840 327 D CB -0.056 40.639 40.800 -0.175 0.000 0.990 327 D HN 0.831 nan 8.370 nan 0.000 0.505 328 H N -3.272 115.795 119.070 -0.005 0.000 2.831 328 H HA 0.533 5.090 4.556 0.002 0.000 0.263 328 H C -0.408 174.865 175.328 -0.092 0.000 1.457 328 H CA -0.990 55.050 56.048 -0.013 0.000 1.130 328 H CB 0.549 30.264 29.762 -0.079 0.000 1.789 328 H HN 0.021 nan 8.280 nan 0.000 0.511 329 G N -0.906 107.945 108.800 0.085 0.000 2.491 329 G HA2 0.439 4.400 3.960 0.002 0.000 0.327 329 G HA3 0.439 4.400 3.960 0.002 0.000 0.327 329 G C -0.827 174.142 174.900 0.114 0.000 1.189 329 G CA -0.617 44.494 45.100 0.018 0.000 0.956 329 G HN 0.758 nan 8.290 nan 0.000 0.491 330 N N 0.096 118.834 118.700 0.062 0.000 2.785 330 N HA 0.057 4.798 4.740 0.002 0.000 0.224 330 N C -1.479 174.097 175.510 0.111 0.000 1.448 330 N CA -0.578 52.521 53.050 0.082 0.000 0.748 330 N CB 0.959 39.479 38.487 0.055 0.000 1.385 330 N HN 0.438 nan 8.380 nan 0.000 0.538 331 D N 2.081 122.512 120.400 0.051 0.000 2.382 331 D HA 0.111 4.752 4.640 0.002 0.000 0.259 331 D C -1.426 174.956 176.300 0.138 0.000 1.224 331 D CA -1.494 52.549 54.000 0.072 0.000 0.894 331 D CB 1.315 42.174 40.800 0.098 0.000 1.127 331 D HN 0.317 nan 8.370 nan 0.000 0.487 332 P HA -0.014 nan 4.420 nan 0.000 0.242 332 P C 1.108 178.457 177.300 0.081 0.000 1.197 332 P CA 0.518 63.706 63.100 0.148 0.000 0.765 332 P CB -0.254 31.566 31.700 0.200 0.000 0.936 333 I N -5.613 114.999 120.570 0.070 0.000 4.082 333 I HA 0.349 4.520 4.170 0.002 0.000 0.337 333 I C 0.640 176.780 176.117 0.039 0.000 1.352 333 I CA -0.648 60.656 61.300 0.006 0.000 1.097 333 I CB -0.675 37.261 38.000 -0.108 0.000 1.048 333 I HN -0.271 nan 8.210 nan 0.000 0.393 334 H N 3.413 122.496 119.070 0.023 0.000 2.707 334 H HA 0.381 4.938 4.556 0.002 0.000 0.359 334 H C -2.257 173.089 175.328 0.030 0.000 1.113 334 H CA -0.937 55.132 56.048 0.034 0.000 1.422 334 H CB 0.641 30.440 29.762 0.062 0.000 1.443 334 H HN 0.049 nan 8.280 nan 0.000 0.591 335 P HA 0.155 nan 4.420 nan 0.000 0.271 335 P C 0.076 177.375 177.300 -0.003 0.000 1.233 335 P CA 0.856 63.856 63.100 -0.165 0.000 0.789 335 P CB 0.421 31.979 31.700 -0.237 0.000 0.951 336 G N 0.687 109.501 108.800 0.023 0.000 2.697 336 G HA2 -0.184 3.776 3.960 0.002 0.000 0.240 336 G HA3 -0.184 3.776 3.960 0.002 0.000 0.240 336 G C 0.573 175.535 174.900 0.104 0.000 1.346 336 G CA 0.302 45.440 45.100 0.062 0.000 0.887 336 G HN 0.737 nan 8.290 nan 0.000 0.569 337 T N -2.756 111.865 114.554 0.112 0.000 3.040 337 T HA 0.391 4.742 4.350 0.002 0.000 0.266 337 T C 0.402 175.245 174.700 0.239 0.000 1.005 337 T CA 1.037 63.235 62.100 0.165 0.000 0.906 337 T CB 0.515 69.456 68.868 0.121 0.000 1.082 337 T HN 0.665 nan 8.240 nan 0.000 0.531 338 D N 1.377 121.869 120.400 0.154 0.000 2.354 338 D HA 0.224 4.865 4.640 0.002 0.000 0.247 338 D C 0.105 176.471 176.300 0.110 0.000 1.138 338 D CA -0.485 53.573 54.000 0.097 0.000 0.958 338 D CB 0.720 41.538 40.800 0.030 0.000 1.144 338 D HN 0.438 nan 8.370 nan 0.000 0.458 339 H N -0.795 118.260 119.070 -0.025 0.000 2.822 339 H HA 0.252 4.810 4.556 0.002 0.000 0.373 339 H C 0.174 175.429 175.328 -0.122 0.000 1.223 339 H CA -0.126 55.849 56.048 -0.122 0.000 1.436 339 H CB 0.567 30.147 29.762 -0.305 0.000 1.439 339 H HN 0.272 nan 8.280 nan 0.000 0.618 340 T N -0.304 114.252 114.554 0.003 0.000 2.855 340 T HA 0.328 4.679 4.350 0.002 0.000 0.281 340 T C -0.010 174.586 174.700 -0.172 0.000 1.007 340 T CA -1.259 60.746 62.100 -0.158 0.000 1.009 340 T CB 1.897 70.606 68.868 -0.265 0.000 0.983 340 T HN 0.416 nan 8.240 nan 0.000 0.455 341 R N 1.741 122.061 120.500 -0.300 0.000 2.248 341 R HA 0.373 4.714 4.340 0.002 0.000 0.337 341 R C -0.409 175.735 176.300 -0.260 0.000 1.085 341 R CA 0.171 56.019 56.100 -0.421 0.000 0.934 341 R CB -0.412 29.390 30.300 -0.830 0.000 1.034 341 R HN 0.807 nan 8.270 nan 0.000 0.465 342 E N 3.003 123.099 120.200 -0.173 0.000 2.393 342 E HA 0.192 4.543 4.350 0.002 0.000 0.273 342 E C -0.971 175.600 176.600 -0.049 0.000 0.918 342 E CA -1.098 55.234 56.400 -0.114 0.000 0.773 342 E CB 1.233 30.901 29.700 -0.053 0.000 1.275 342 E HN 0.352 nan 8.360 nan 0.000 0.451 343 Y N 0.341 120.651 120.300 0.015 0.000 2.550 343 Y HA 0.125 4.676 4.550 0.002 0.000 0.343 343 Y C 0.616 176.522 175.900 0.010 0.000 1.245 343 Y CA -0.198 57.932 58.100 0.050 0.000 1.462 343 Y CB 0.418 38.889 38.460 0.018 0.000 1.340 343 Y HN 0.186 nan 8.280 nan 0.000 0.604 344 V N 0.914 120.935 119.914 0.177 0.000 2.715 344 V HA 0.678 4.799 4.120 0.002 0.000 0.310 344 V C -2.721 173.342 176.094 -0.052 0.000 1.054 344 V CA -2.962 59.319 62.300 -0.032 0.000 0.928 344 V CB 1.690 33.365 31.823 -0.246 0.000 1.007 344 V HN 0.551 nan 8.190 nan 0.000 0.437 345 P HA 0.425 nan 4.420 nan 0.000 0.274 345 P C -1.132 176.119 177.300 -0.081 0.000 1.237 345 P CA -0.280 62.779 63.100 -0.068 0.000 0.793 345 P CB 1.593 33.254 31.700 -0.064 0.000 0.977 346 L N 2.498 123.685 121.223 -0.060 0.000 2.439 346 L HA 0.488 4.829 4.340 0.002 0.000 0.270 346 L C -1.537 175.323 176.870 -0.018 0.000 0.972 346 L CA -0.480 54.320 54.840 -0.068 0.000 0.836 346 L CB 1.176 43.150 42.059 -0.142 0.000 1.255 346 L HN 0.205 nan 8.230 nan 0.000 0.404 347 L N 4.997 126.236 121.223 0.027 0.000 2.362 347 L HA 0.917 5.258 4.340 0.002 0.000 0.275 347 L C -0.406 176.532 176.870 0.114 0.000 0.998 347 L CA -0.730 54.162 54.840 0.086 0.000 0.820 347 L CB 2.043 44.162 42.059 0.101 0.000 1.270 347 L HN 0.783 nan 8.230 nan 0.000 0.415 348 A N 3.176 126.088 122.820 0.153 0.000 2.340 348 A HA 0.640 4.961 4.320 0.002 0.000 0.297 348 A C -1.793 175.955 177.584 0.274 0.000 1.195 348 A CA -0.343 51.806 52.037 0.187 0.000 0.769 348 A CB 0.774 19.878 19.000 0.173 0.000 1.163 348 A HN 0.572 nan 8.150 nan 0.000 0.472 349 Y N 2.130 122.468 120.300 0.065 0.000 2.406 349 Y HA 0.683 5.234 4.550 0.002 0.000 0.340 349 Y C -0.381 175.519 175.900 0.001 0.000 0.975 349 Y CA -0.815 57.304 58.100 0.031 0.000 1.056 349 Y CB 2.044 40.475 38.460 -0.047 0.000 1.210 349 Y HN 0.649 nan 8.280 nan 0.000 0.448 350 S N 6.543 121.868 115.700 -0.624 0.000 2.536 350 S HA 0.507 4.978 4.470 0.002 0.000 0.287 350 S C -2.414 171.707 174.600 -0.799 0.000 1.101 350 S CA -1.908 55.894 58.200 -0.665 0.000 0.950 350 S CB 1.861 64.982 63.200 -0.131 0.000 1.056 350 S HN 0.525 nan 8.310 nan 0.000 0.481 351 P HA -0.064 nan 4.420 nan 0.000 0.223 351 P C 1.227 178.483 177.300 -0.074 0.000 1.144 351 P CA 0.949 63.902 63.100 -0.244 0.000 0.783 351 P CB -0.092 31.547 31.700 -0.102 0.000 0.771 352 S N -1.863 113.807 115.700 -0.050 0.000 2.515 352 S HA -0.015 4.456 4.470 0.002 0.000 0.231 352 S C 1.120 175.748 174.600 0.045 0.000 0.987 352 S CA 0.407 58.617 58.200 0.016 0.000 0.936 352 S CB -1.074 62.150 63.200 0.040 0.000 0.766 352 S HN 0.109 nan 8.310 nan 0.000 0.528 353 M N 2.295 121.929 119.600 0.058 0.000 3.254 353 M HA 0.243 4.724 4.480 0.002 0.000 0.257 353 M C 0.744 177.097 176.300 0.088 0.000 1.490 353 M CA -0.313 55.057 55.300 0.118 0.000 1.620 353 M CB 0.235 32.948 32.600 0.189 0.000 1.157 353 M HN 0.000 nan 8.290 nan 0.000 0.541 354 K N 0.989 121.426 120.400 0.061 0.000 2.280 354 K HA -0.107 4.214 4.320 0.002 0.000 0.202 354 K C 0.604 177.222 176.600 0.030 0.000 1.047 354 K CA 1.218 57.530 56.287 0.042 0.000 0.942 354 K CB 0.069 32.586 32.500 0.029 0.000 0.739 354 K HN 0.578 nan 8.250 nan 0.000 0.457 355 E N -0.323 119.893 120.200 0.027 0.000 2.558 355 E HA 0.237 4.588 4.350 0.002 0.000 0.205 355 E C 0.402 176.989 176.600 -0.022 0.000 1.006 355 E CA 0.125 56.528 56.400 0.004 0.000 0.961 355 E CB 0.685 30.388 29.700 0.004 0.000 1.044 355 E HN 0.300 nan 8.360 nan 0.000 0.465 356 G N -0.003 108.790 108.800 -0.012 0.000 2.750 356 G HA2 -0.089 3.872 3.960 0.002 0.000 0.228 356 G HA3 -0.089 3.872 3.960 0.002 0.000 0.228 356 G C 0.323 175.100 174.900 -0.206 0.000 1.367 356 G CA -0.735 44.330 45.100 -0.058 0.000 0.871 356 G HN 0.456 nan 8.290 nan 0.000 0.560 357 G N -1.330 107.255 108.800 -0.358 0.000 2.887 357 G HA2 0.907 4.868 3.960 0.002 0.000 0.277 357 G HA3 0.907 4.868 3.960 0.002 0.000 0.277 357 G C -0.200 174.318 174.900 -0.636 0.000 1.346 357 G CA 0.594 45.087 45.100 -1.011 0.000 1.058 357 G HN 1.536 nan 8.290 nan 0.000 0.535 358 Q N -1.638 117.683 119.800 -0.797 0.000 2.693 358 Q HA 0.479 4.820 4.340 0.002 0.000 0.306 358 Q C -1.087 174.508 176.000 -0.675 0.000 0.969 358 Q CA -0.887 54.705 55.803 -0.352 0.000 0.757 358 Q CB 1.613 30.248 28.738 -0.171 0.000 1.494 358 Q HN 0.476 nan 8.270 nan 0.000 0.459 359 E N 0.744 120.464 120.200 -0.801 0.000 2.376 359 E HA 0.141 4.492 4.350 0.002 0.000 0.266 359 E C -0.943 175.429 176.600 -0.381 0.000 1.009 359 E CA -0.382 55.448 56.400 -0.950 0.000 0.902 359 E CB 0.564 29.988 29.700 -0.460 0.000 0.972 359 E HN 0.315 nan 8.360 nan 0.000 0.439 360 L N 6.401 127.421 121.223 -0.337 0.000 2.379 360 L HA 0.371 4.712 4.340 0.002 0.000 0.269 360 L C -2.088 174.693 176.870 -0.148 0.000 1.084 360 L CA -2.342 52.387 54.840 -0.184 0.000 0.802 360 L CB 0.461 42.375 42.059 -0.242 0.000 1.175 360 L HN 0.551 nan 8.230 nan 0.000 0.448 361 P HA 0.001 nan 4.420 nan 0.000 0.266 361 P C -0.363 176.904 177.300 -0.056 0.000 1.195 361 P CA -0.487 62.582 63.100 -0.053 0.000 0.768 361 P CB 0.303 31.994 31.700 -0.014 0.000 0.838 362 L N 3.986 125.185 121.223 -0.040 0.000 2.578 362 L HA -0.045 4.296 4.340 0.002 0.000 0.279 362 L C 0.244 177.132 176.870 0.030 0.000 1.227 362 L CA 0.663 55.489 54.840 -0.023 0.000 0.900 362 L CB -0.206 41.845 42.059 -0.014 0.000 1.144 362 L HN 0.378 nan 8.230 nan 0.000 0.496 363 R N 5.317 125.847 120.500 0.051 0.000 2.248 363 R HA 0.121 4.462 4.340 0.002 0.000 0.328 363 R C 0.928 177.333 176.300 0.175 0.000 1.067 363 R CA -0.354 55.817 56.100 0.118 0.000 0.924 363 R CB 0.384 30.764 30.300 0.134 0.000 1.013 363 R HN 0.567 nan 8.270 nan 0.000 0.454 364 Q N 0.184 120.079 119.800 0.157 0.000 2.435 364 Q HA -0.007 4.334 4.340 0.002 0.000 0.207 364 Q C 0.328 176.420 176.000 0.154 0.000 0.956 364 Q CA 0.798 56.690 55.803 0.148 0.000 0.917 364 Q CB 0.456 29.262 28.738 0.114 0.000 0.997 364 Q HN 0.562 nan 8.270 nan 0.000 0.497 365 T N -1.636 113.038 114.554 0.199 0.000 2.932 365 T HA 0.313 4.664 4.350 0.002 0.000 0.318 365 T C -0.072 174.849 174.700 0.368 0.000 1.265 365 T CA -0.651 61.571 62.100 0.204 0.000 1.036 365 T CB 0.504 69.478 68.868 0.176 0.000 1.209 365 T HN -0.172 nan 8.240 nan 0.000 0.484 366 F N 2.165 122.198 119.950 0.138 0.000 2.307 366 F HA 0.095 4.623 4.527 0.001 0.000 0.301 366 F C 2.653 178.551 175.800 0.163 0.000 1.076 366 F CA 1.018 59.099 58.000 0.136 0.000 1.383 366 F CB -1.350 37.720 39.000 0.117 0.000 1.055 366 F HN 0.764 nan 8.300 nan 0.000 0.526 367 A N -0.179 122.860 122.820 0.365 0.000 2.178 367 A HA -0.159 4.162 4.320 0.002 0.000 0.218 367 A C 1.850 179.575 177.584 0.234 0.000 1.157 367 A CA 1.411 53.624 52.037 0.294 0.000 0.689 367 A CB -0.696 18.490 19.000 0.311 0.000 0.787 367 A HN 0.200 nan 8.150 nan 0.000 0.465 368 D N 0.195 120.749 120.400 0.256 0.000 2.182 368 D HA -0.139 4.502 4.640 0.002 0.000 0.201 368 D C 1.670 178.085 176.300 0.191 0.000 0.986 368 D CA 0.968 55.114 54.000 0.243 0.000 0.847 368 D CB -0.253 40.757 40.800 0.350 0.000 0.942 368 D HN 0.574 nan 8.370 nan 0.000 0.467 369 I N 0.565 121.275 120.570 0.233 0.000 2.163 369 I HA -0.154 4.017 4.170 0.002 0.000 0.240 369 I C 2.573 178.685 176.117 -0.009 0.000 1.081 369 I CA 1.310 62.685 61.300 0.126 0.000 1.353 369 I CB -0.595 37.480 38.000 0.126 0.000 1.054 369 I HN 0.040 nan 8.210 nan 0.000 0.407 370 G N 0.634 109.467 108.800 0.055 0.000 2.476 370 G HA2 -0.315 3.646 3.960 0.002 0.000 0.218 370 G HA3 -0.315 3.646 3.960 0.002 0.000 0.218 370 G C 1.842 176.738 174.900 -0.006 0.000 1.164 370 G CA 1.004 46.126 45.100 0.037 0.000 0.768 370 G HN 0.509 nan 8.290 nan 0.000 0.560 371 A N 0.043 122.863 122.820 -0.000 0.000 1.902 371 A HA -0.028 4.293 4.320 0.002 0.000 0.217 371 A C 2.544 180.045 177.584 -0.138 0.000 1.181 371 A CA 2.514 54.526 52.037 -0.041 0.000 0.623 371 A CB -0.919 18.077 19.000 -0.007 0.000 0.818 371 A HN 0.321 nan 8.150 nan 0.000 0.443 372 T N -0.440 113.954 114.554 -0.267 0.000 2.777 372 T HA -0.097 4.254 4.350 0.002 0.000 0.266 372 T C 1.896 176.426 174.700 -0.284 0.000 1.040 372 T CA 1.491 63.328 62.100 -0.439 0.000 1.141 372 T CB -0.421 67.856 68.868 -0.986 0.000 0.868 372 T HN 0.154 nan 8.240 nan 0.000 0.444 373 V N 1.799 121.598 119.914 -0.192 0.000 2.287 373 V HA -0.193 3.928 4.120 0.002 0.000 0.248 373 V C 2.904 178.991 176.094 -0.012 0.000 1.053 373 V CA 1.818 64.071 62.300 -0.079 0.000 1.027 373 V CB -1.227 30.577 31.823 -0.032 0.000 0.646 373 V HN 0.533 nan 8.190 nan 0.000 0.447 374 A N -0.556 122.247 122.820 -0.029 0.000 1.902 374 A HA -0.285 4.036 4.320 0.002 0.000 0.217 374 A C 2.297 179.858 177.584 -0.039 0.000 1.181 374 A CA 2.065 54.097 52.037 -0.008 0.000 0.623 374 A CB -0.545 18.448 19.000 -0.010 0.000 0.818 374 A HN 0.637 nan 8.150 nan 0.000 0.443 375 E N -0.034 120.112 120.200 -0.090 0.000 2.077 375 E HA -0.235 4.116 4.350 0.002 0.000 0.193 375 E C 2.070 178.580 176.600 -0.150 0.000 0.989 375 E CA 1.150 57.486 56.400 -0.106 0.000 0.800 375 E CB -0.278 29.348 29.700 -0.125 0.000 0.746 375 E HN 0.710 nan 8.360 nan 0.000 0.452 376 N N -0.226 118.334 118.700 -0.234 0.000 2.104 376 N HA -0.185 4.556 4.740 0.002 0.000 0.190 376 N C 1.290 176.510 175.510 -0.483 0.000 1.024 376 N CA 1.233 54.045 53.050 -0.397 0.000 0.853 376 N CB -0.156 37.996 38.487 -0.558 0.000 1.008 376 N HN 0.182 nan 8.380 nan 0.000 0.424 377 F N -0.209 119.625 119.950 -0.194 0.000 2.765 377 F HA 0.289 4.817 4.527 0.002 0.000 0.302 377 F C 1.646 177.368 175.800 -0.130 0.000 1.111 377 F CA 0.236 58.060 58.000 -0.295 0.000 1.359 377 F CB 0.323 38.898 39.000 -0.707 0.000 1.097 377 F HN 0.115 nan 8.300 nan 0.000 0.577 378 G N 1.530 110.354 108.800 0.040 0.000 2.198 378 G HA2 -0.244 3.716 3.960 0.002 0.000 0.260 378 G HA3 -0.244 3.716 3.960 0.002 0.000 0.260 378 G C 0.115 175.063 174.900 0.080 0.000 1.025 378 G CA 0.259 45.390 45.100 0.053 0.000 0.769 378 G HN 0.409 nan 8.290 nan 0.000 0.507 379 V N -3.600 116.357 119.914 0.071 0.000 3.234 379 V HA 0.752 4.873 4.120 0.002 0.000 0.317 379 V C 1.102 177.215 176.094 0.033 0.000 1.081 379 V CA -1.113 61.228 62.300 0.069 0.000 1.037 379 V CB 1.373 33.239 31.823 0.071 0.000 1.148 379 V HN 0.401 nan 8.190 nan 0.000 0.453 380 K N 1.945 122.362 120.400 0.029 0.000 2.491 380 K HA 0.090 4.411 4.320 0.002 0.000 0.279 380 K C 0.011 176.613 176.600 0.004 0.000 1.026 380 K CA -0.170 56.125 56.287 0.012 0.000 1.070 380 K CB 0.183 32.690 32.500 0.012 0.000 0.887 380 K HN 0.648 nan 8.250 nan 0.000 0.481 381 M N 5.967 125.563 119.600 -0.007 0.000 2.238 381 M HA 0.142 4.623 4.480 0.002 0.000 0.347 381 M C -1.738 174.552 176.300 -0.016 0.000 1.173 381 M CA -2.029 53.263 55.300 -0.013 0.000 1.147 381 M CB -0.016 32.570 32.600 -0.023 0.000 1.547 381 M HN 0.553 nan 8.290 nan 0.000 0.455 382 P HA 0.080 nan 4.420 nan 0.000 0.272 382 P C 0.249 177.499 177.300 -0.084 0.000 1.230 382 P CA -0.055 63.047 63.100 0.002 0.000 0.788 382 P CB 0.680 32.427 31.700 0.077 0.000 0.949 383 E N 0.576 120.644 120.200 -0.221 0.000 2.204 383 E HA -0.127 4.224 4.350 0.002 0.000 0.195 383 E C -0.238 175.967 176.600 -0.659 0.000 0.990 383 E CA 1.410 57.485 56.400 -0.543 0.000 0.821 383 E CB -0.324 28.841 29.700 -0.890 0.000 0.750 383 E HN 0.480 nan 8.360 nan 0.000 0.477 384 Y N -1.457 118.893 120.300 0.082 0.000 2.562 384 Y HA 0.639 5.190 4.550 0.002 0.000 0.343 384 Y C 0.501 176.458 175.900 0.094 0.000 1.025 384 Y CA -0.883 57.270 58.100 0.089 0.000 1.082 384 Y CB 2.155 40.695 38.460 0.133 0.000 1.264 384 Y HN 0.013 nan 8.280 nan 0.000 0.478 385 G N 0.411 109.359 108.800 0.247 0.000 2.712 385 G HA2 0.131 4.092 3.960 0.002 0.000 0.686 385 G HA3 0.131 4.092 3.960 0.002 0.000 0.686 385 G C -1.167 173.803 174.900 0.116 0.000 1.181 385 G CA -0.971 44.240 45.100 0.185 0.000 0.762 385 G HN 0.649 nan 8.290 nan 0.000 0.641 386 T N 1.191 115.815 114.554 0.117 0.000 2.809 386 T HA 0.627 4.978 4.350 0.002 0.000 0.284 386 T C 0.530 175.272 174.700 0.070 0.000 0.992 386 T CA 0.252 62.400 62.100 0.081 0.000 0.957 386 T CB 1.601 70.524 68.868 0.091 0.000 0.942 386 T HN 1.290 nan 8.240 nan 0.000 0.439 387 S N 2.007 117.700 115.700 -0.012 0.000 2.562 387 S HA 0.216 4.687 4.470 0.002 0.000 0.281 387 S C 0.631 175.196 174.600 -0.058 0.000 1.333 387 S CA -0.539 57.582 58.200 -0.132 0.000 1.052 387 S CB -0.148 62.956 63.200 -0.160 0.000 0.884 387 S HN 0.623 nan 8.310 nan 0.000 0.506 388 F N 3.708 123.636 119.950 -0.035 0.000 2.647 388 F HA 0.379 4.906 4.527 0.002 0.000 0.300 388 F C 1.034 176.776 175.800 -0.096 0.000 1.106 388 F CA -0.705 57.256 58.000 -0.065 0.000 1.313 388 F CB -0.311 38.648 39.000 -0.069 0.000 1.007 388 F HN 0.494 nan 8.300 nan 0.000 0.536 389 L N 1.928 123.007 121.223 -0.240 0.000 2.013 389 L HA -0.207 4.134 4.340 0.002 0.000 0.212 389 L C 1.802 178.622 176.870 -0.083 0.000 1.073 389 L CA 2.008 56.745 54.840 -0.171 0.000 0.753 389 L CB -0.889 41.055 42.059 -0.193 0.000 0.890 389 L HN 0.162 nan 8.230 nan 0.000 0.432 390 N N -0.307 118.348 118.700 -0.075 0.000 2.453 390 N HA -0.142 4.599 4.740 0.002 0.000 0.183 390 N C 1.651 177.121 175.510 -0.067 0.000 1.041 390 N CA 0.946 53.957 53.050 -0.066 0.000 0.900 390 N CB -0.112 38.343 38.487 -0.052 0.000 0.961 390 N HN 0.497 nan 8.380 nan 0.000 0.443 391 E N -0.069 120.092 120.200 -0.065 0.000 2.274 391 E HA 0.060 4.411 4.350 0.002 0.000 0.194 391 E C 0.443 176.822 176.600 -0.368 0.000 0.996 391 E CA 0.203 56.529 56.400 -0.123 0.000 0.840 391 E CB 0.176 29.833 29.700 -0.071 0.000 0.772 391 E HN 0.306 nan 8.360 nan 0.000 0.491 392 L N 0.000 121.006 121.223 -0.362 0.000 2.949 392 L HA 0.000 4.341 4.340 0.002 0.000 0.249 392 L CA 0.000 54.504 54.840 -0.560 0.000 0.813 392 L CB 0.000 41.960 42.059 -0.166 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502