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 2pa6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLYNMDERFE IKDIVAREVI DSRGNPTVEV EVITKGNGYG SAIVPSGAST DATA SEQUENCE GTHEALELRD KEKRFGGKGV LMAVENVNSI IRPEILGYDA RMQREIDTIM DATA SEQUENCE IELDGTPNKS RLGANAILAV SLAVAKAAAA TAKIPLYKYL GGFNSYVMPV DATA SEQUENCE PMMNVINGGK HAGNDLDLQE FMIMPVGATS ISEAVRMGSE VYHVLKNVIL DATA SEQUENCE EKYGKNAVNV GDEGGFAPPL KTSREALDLL TESVKKAGYE DEVVFALDAA DATA SEQUENCE ASEFYKDGYY YVEGKKLTRE ELLDYYKALV DEYPIVSIED PFHEEDFEGF DATA SEQUENCE AMITKELDIQ IVGDDLFVTN VERLRKGIEM KAANALLLKV NQIGTLSEAV DATA SEQUENCE DAAQLAFRNG YGVVVSHRSG ETEDTTIADL SVALNSGQIK TGAPARGERT DATA SEQUENCE AKYNQLIRIE QELGLSKYAG RNFRCPF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.002 176.300 -0.497 0.000 1.140 1 M CA 0.000 54.983 55.300 -0.528 0.000 0.988 1 M CB 0.000 31.938 32.600 -1.103 0.000 1.302 2 L N 1.663 122.695 121.223 -0.320 0.000 2.191 2 L HA -0.177 4.163 4.340 0.000 0.000 0.212 2 L C 1.790 178.599 176.870 -0.102 0.000 1.103 2 L CA 1.646 56.391 54.840 -0.160 0.000 0.769 2 L CB -0.613 41.410 42.059 -0.061 0.000 0.908 2 L HN 0.910 nan 8.230 nan 0.000 0.438 3 Y N -2.041 118.259 120.300 0.000 0.000 2.571 3 Y HA 0.016 4.566 4.550 0.000 0.000 0.294 3 Y C 1.882 177.787 175.900 0.009 0.000 1.141 3 Y CA 0.165 58.269 58.100 0.006 0.000 1.308 3 Y CB -1.055 37.408 38.460 0.005 0.000 1.002 3 Y HN 0.108 nan 8.280 nan 0.000 0.551 4 N N -0.156 118.511 118.700 -0.055 0.000 2.299 4 N HA 0.059 4.799 4.740 0.000 0.000 0.187 4 N C 0.101 175.604 175.510 -0.011 0.000 1.099 4 N CA 0.225 53.278 53.050 0.005 0.000 0.867 4 N CB 0.086 38.517 38.487 -0.094 0.000 0.974 4 N HN 0.255 nan 8.380 nan 0.000 0.477 5 M N 0.973 120.563 119.600 -0.017 0.000 2.238 5 M HA 0.098 4.578 4.480 0.000 0.000 0.350 5 M C -0.278 176.065 176.300 0.072 0.000 1.321 5 M CA 0.471 55.773 55.300 0.004 0.000 1.097 5 M CB 0.192 32.785 32.600 -0.012 0.000 1.713 5 M HN -0.081 nan 8.290 nan 0.000 0.455 6 D N 1.852 122.324 120.400 0.119 0.000 2.591 6 D HA 0.100 4.740 4.640 0.000 0.000 0.222 6 D C 0.374 176.792 176.300 0.196 0.000 1.360 6 D CA -0.202 53.915 54.000 0.196 0.000 0.967 6 D CB 0.990 42.010 40.800 0.366 0.000 1.456 6 D HN 0.758 nan 8.370 nan 0.000 0.588 7 E N 2.488 122.747 120.200 0.098 0.000 2.209 7 E HA -0.187 4.163 4.350 0.000 0.000 0.196 7 E C 1.282 177.906 176.600 0.040 0.000 0.993 7 E CA 0.874 57.310 56.400 0.060 0.000 0.819 7 E CB 0.327 30.043 29.700 0.027 0.000 0.745 7 E HN 0.388 nan 8.360 nan 0.000 0.477 8 R N -0.788 119.710 120.500 -0.003 0.000 2.159 8 R HA -0.145 4.195 4.340 0.000 0.000 0.237 8 R C 1.584 177.730 176.300 -0.256 0.000 1.131 8 R CA 1.261 57.263 56.100 -0.165 0.000 0.982 8 R CB -0.182 29.940 30.300 -0.297 0.000 0.868 8 R HN 0.226 nan 8.270 nan 0.000 0.453 9 F N 1.001 120.956 119.950 0.008 0.000 2.797 9 F HA 0.088 4.615 4.527 0.000 0.000 0.302 9 F C 0.547 176.357 175.800 0.016 0.000 1.130 9 F CA 0.011 58.018 58.000 0.011 0.000 1.387 9 F CB 0.028 39.040 39.000 0.020 0.000 1.107 9 F HN -0.122 nan 8.300 nan 0.000 0.577 10 E N 1.362 121.642 120.200 0.133 0.000 2.384 10 E HA 0.094 4.444 4.350 0.000 0.000 0.266 10 E C 0.039 176.685 176.600 0.077 0.000 1.012 10 E CA -0.181 56.275 56.400 0.093 0.000 0.901 10 E CB 0.907 30.637 29.700 0.051 0.000 0.967 10 E HN 0.181 nan 8.360 nan 0.000 0.435 11 I N 3.817 124.444 120.570 0.095 0.000 2.505 11 I HA -0.067 4.103 4.170 0.000 0.000 0.287 11 I C 1.555 177.704 176.117 0.054 0.000 1.104 11 I CA 0.433 61.777 61.300 0.075 0.000 1.387 11 I CB 0.501 38.555 38.000 0.089 0.000 1.404 11 I HN 0.592 nan 8.210 nan 0.000 0.528 12 K N 3.895 124.318 120.400 0.039 0.000 2.166 12 K HA 0.028 4.348 4.320 0.000 0.000 0.201 12 K C 0.155 176.775 176.600 0.033 0.000 1.052 12 K CA 0.840 57.146 56.287 0.031 0.000 0.969 12 K CB 0.438 32.951 32.500 0.022 0.000 0.761 12 K HN 0.631 nan 8.250 nan 0.000 0.459 13 D N -0.941 119.481 120.400 0.036 0.000 2.623 13 D HA 0.406 5.046 4.640 0.000 0.000 0.241 13 D C -1.642 174.677 176.300 0.032 0.000 1.241 13 D CA -0.532 53.489 54.000 0.035 0.000 0.788 13 D CB 1.617 42.439 40.800 0.037 0.000 1.413 13 D HN 0.071 nan 8.370 nan 0.000 0.429 14 I N 1.154 121.740 120.570 0.026 0.000 2.656 14 I HA 0.516 4.687 4.170 0.000 0.000 0.292 14 I C -0.955 175.173 176.117 0.018 0.000 1.144 14 I CA -0.917 60.392 61.300 0.016 0.000 1.038 14 I CB 2.365 40.369 38.000 0.006 0.000 1.244 14 I HN 0.069 nan 8.210 nan 0.000 0.420 15 V N 4.038 123.963 119.914 0.018 0.000 2.733 15 V HA 0.805 4.925 4.120 0.000 0.000 0.306 15 V C -0.347 175.754 176.094 0.012 0.000 1.084 15 V CA -0.518 61.794 62.300 0.021 0.000 0.905 15 V CB 1.873 33.717 31.823 0.036 0.000 1.010 15 V HN 0.837 nan 8.190 nan 0.000 0.424 16 A N 4.972 127.797 122.820 0.008 0.000 2.356 16 A HA 1.059 5.379 4.320 0.000 0.000 0.323 16 A C -0.375 177.212 177.584 0.005 0.000 1.119 16 A CA -0.760 51.278 52.037 0.001 0.000 0.790 16 A CB 1.689 20.685 19.000 -0.006 0.000 1.273 16 A HN 1.046 nan 8.150 nan 0.000 0.452 17 R N 0.625 121.125 120.500 0.001 0.000 2.764 17 R HA 0.616 4.956 4.340 0.000 0.000 0.270 17 R C -1.131 175.163 176.300 -0.010 0.000 1.014 17 R CA -0.757 55.345 56.100 0.003 0.000 0.904 17 R CB 1.331 31.639 30.300 0.013 0.000 1.236 17 R HN 0.645 nan 8.270 nan 0.000 0.466 18 E N 2.074 122.269 120.200 -0.010 0.000 2.146 18 E HA 0.367 4.717 4.350 0.000 0.000 0.282 18 E C -0.510 176.070 176.600 -0.034 0.000 0.989 18 E CA -0.815 55.563 56.400 -0.037 0.000 0.799 18 E CB 1.450 31.129 29.700 -0.034 0.000 1.088 18 E HN 0.500 nan 8.360 nan 0.000 0.397 19 V N 2.036 121.914 119.914 -0.060 0.000 3.184 19 V HA 0.679 4.799 4.120 0.000 0.000 0.308 19 V C 0.012 176.047 176.094 -0.098 0.000 1.243 19 V CA -1.019 61.255 62.300 -0.044 0.000 1.058 19 V CB 1.240 33.049 31.823 -0.023 0.000 1.183 19 V HN 0.674 nan 8.190 nan 0.000 0.471 20 I N -0.656 119.876 120.570 -0.063 0.000 2.693 20 I HA 0.826 4.996 4.170 0.000 0.000 0.303 20 I C -0.614 175.469 176.117 -0.055 0.000 1.025 20 I CA -0.654 60.594 61.300 -0.088 0.000 1.086 20 I CB 1.916 39.902 38.000 -0.024 0.000 1.268 20 I HN 0.867 nan 8.210 nan 0.000 0.440 21 D N 2.098 122.459 120.400 -0.065 0.000 2.506 21 D HA 0.177 4.817 4.640 0.000 0.000 0.272 21 D C 1.083 177.367 176.300 -0.027 0.000 1.214 21 D CA -0.255 53.717 54.000 -0.047 0.000 1.067 21 D CB 0.745 41.510 40.800 -0.059 0.000 1.117 21 D HN 0.650 nan 8.370 nan 0.000 0.578 22 S N -1.417 114.268 115.700 -0.026 0.000 2.584 22 S HA -0.116 4.354 4.470 0.000 0.000 0.240 22 S C 1.130 175.723 174.600 -0.011 0.000 0.975 22 S CA 0.345 58.535 58.200 -0.016 0.000 0.949 22 S CB -0.485 62.703 63.200 -0.021 0.000 0.761 22 S HN 0.501 nan 8.310 nan 0.000 0.536 23 R N 0.010 120.500 120.500 -0.017 0.000 2.543 23 R HA 0.324 4.664 4.340 0.000 0.000 0.323 23 R C 1.259 177.566 176.300 0.011 0.000 1.002 23 R CA 0.293 56.388 56.100 -0.008 0.000 1.106 23 R CB 0.407 30.692 30.300 -0.024 0.000 1.280 23 R HN 0.495 nan 8.270 nan 0.000 0.549 24 G N 1.435 110.245 108.800 0.016 0.000 2.159 24 G HA2 -0.304 3.656 3.960 0.000 0.000 0.256 24 G HA3 -0.304 3.656 3.960 0.000 0.000 0.256 24 G C -0.290 174.641 174.900 0.053 0.000 0.977 24 G CA 0.076 45.210 45.100 0.056 0.000 0.652 24 G HN 0.404 nan 8.290 nan 0.000 0.531 25 N N 1.265 119.946 118.700 -0.031 0.000 2.487 25 N HA 0.561 5.301 4.740 0.000 0.000 0.292 25 N C -2.679 172.671 175.510 -0.266 0.000 1.108 25 N CA -1.691 51.288 53.050 -0.117 0.000 0.956 25 N CB 1.482 39.922 38.487 -0.079 0.000 1.176 25 N HN 0.039 nan 8.380 nan 0.000 0.484 26 P HA 0.093 nan 4.420 nan 0.000 0.269 26 P C -0.556 176.589 177.300 -0.259 0.000 1.215 26 P CA 0.057 62.847 63.100 -0.516 0.000 0.780 26 P CB 0.937 32.201 31.700 -0.727 0.000 0.898 27 T N 0.319 114.757 114.554 -0.194 0.000 2.769 27 T HA 0.389 4.739 4.350 0.000 0.000 0.306 27 T C -1.500 173.145 174.700 -0.092 0.000 1.400 27 T CA -0.518 61.510 62.100 -0.120 0.000 1.007 27 T CB 0.667 69.480 68.868 -0.093 0.000 1.392 27 T HN -0.036 nan 8.240 nan 0.000 0.500 28 V N 2.633 122.507 119.914 -0.066 0.000 2.481 28 V HA 0.619 4.739 4.120 0.000 0.000 0.286 28 V C 0.094 176.166 176.094 -0.037 0.000 1.042 28 V CA -0.481 61.791 62.300 -0.048 0.000 0.928 28 V CB 1.338 33.137 31.823 -0.041 0.000 0.986 28 V HN 0.856 nan 8.190 nan 0.000 0.462 29 E N 3.638 123.822 120.200 -0.028 0.000 2.222 29 E HA 0.707 5.058 4.350 0.000 0.000 0.267 29 E C -1.924 174.666 176.600 -0.017 0.000 0.884 29 E CA -0.518 55.870 56.400 -0.020 0.000 0.764 29 E CB 2.274 31.969 29.700 -0.008 0.000 1.169 29 E HN 0.438 nan 8.360 nan 0.000 0.413 30 V N 3.720 123.618 119.914 -0.027 0.000 2.656 30 V HA 0.355 4.475 4.120 0.000 0.000 0.307 30 V C -0.735 175.326 176.094 -0.055 0.000 1.051 30 V CA -0.755 61.527 62.300 -0.031 0.000 0.893 30 V CB 1.974 33.775 31.823 -0.036 0.000 0.999 30 V HN 0.756 nan 8.190 nan 0.000 0.426 31 E N 2.593 122.769 120.200 -0.041 0.000 2.195 31 E HA 0.759 5.109 4.350 0.000 0.000 0.271 31 E C -1.546 175.006 176.600 -0.080 0.000 0.923 31 E CA -0.627 55.725 56.400 -0.081 0.000 0.790 31 E CB 2.726 32.471 29.700 0.075 0.000 1.155 31 E HN 0.392 nan 8.360 nan 0.000 0.402 32 V N 3.731 123.541 119.914 -0.174 0.000 2.760 32 V HA 0.499 4.619 4.120 0.000 0.000 0.309 32 V C -0.717 175.337 176.094 -0.066 0.000 1.077 32 V CA -0.731 61.516 62.300 -0.088 0.000 0.910 32 V CB 2.085 33.857 31.823 -0.085 0.000 1.008 32 V HN 0.620 nan 8.190 nan 0.000 0.424 33 I N 3.418 124.005 120.570 0.029 0.000 2.647 33 I HA 0.682 4.853 4.170 0.000 0.000 0.295 33 I C 0.300 176.438 176.117 0.035 0.000 1.078 33 I CA -0.059 61.285 61.300 0.073 0.000 1.048 33 I CB 2.640 40.730 38.000 0.150 0.000 1.239 33 I HN 0.870 nan 8.210 nan 0.000 0.421 34 T N 2.141 116.702 114.554 0.012 0.000 2.897 34 T HA 0.399 4.749 4.350 0.000 0.000 0.278 34 T C 0.847 175.534 174.700 -0.022 0.000 0.981 34 T CA -0.665 61.431 62.100 -0.007 0.000 0.973 34 T CB 1.541 70.379 68.868 -0.050 0.000 1.092 34 T HN 0.622 nan 8.240 nan 0.000 0.543 35 K N 0.212 120.596 120.400 -0.027 0.000 2.209 35 K HA 0.002 4.322 4.320 0.000 0.000 0.204 35 K C 2.051 178.615 176.600 -0.060 0.000 1.048 35 K CA 1.128 57.397 56.287 -0.030 0.000 0.940 35 K CB -0.499 31.989 32.500 -0.020 0.000 0.729 35 K HN 0.813 nan 8.250 nan 0.000 0.451 36 G N 0.867 109.599 108.800 -0.113 0.000 3.124 36 G HA2 -0.107 3.853 3.960 0.000 0.000 0.212 36 G HA3 -0.107 3.853 3.960 0.000 0.000 0.212 36 G C -0.091 174.743 174.900 -0.109 0.000 1.181 36 G CA -0.278 44.735 45.100 -0.145 0.000 0.803 36 G HN 0.264 nan 8.290 nan 0.000 0.529 37 N N -0.815 117.846 118.700 -0.066 0.000 2.776 37 N HA -0.122 4.618 4.740 0.000 0.000 0.250 37 N C 0.788 176.290 175.510 -0.014 0.000 1.112 37 N CA 1.008 54.041 53.050 -0.029 0.000 0.733 37 N CB -1.374 37.095 38.487 -0.031 0.000 1.097 37 N HN 0.507 nan 8.380 nan 0.000 0.558 38 G N 0.279 109.054 108.800 -0.042 0.000 2.349 38 G HA2 0.364 4.324 3.960 0.000 0.000 0.281 38 G HA3 0.364 4.324 3.960 0.000 0.000 0.281 38 G C -0.669 174.261 174.900 0.051 0.000 1.182 38 G CA -0.237 44.846 45.100 -0.028 0.000 0.899 38 G HN 0.276 nan 8.290 nan 0.000 0.455 39 Y N 2.284 122.552 120.300 -0.053 0.000 2.360 39 Y HA 0.641 5.191 4.550 0.000 0.000 0.337 39 Y C 0.321 176.201 175.900 -0.033 0.000 1.039 39 Y CA -0.701 57.377 58.100 -0.036 0.000 1.109 39 Y CB 2.019 40.462 38.460 -0.027 0.000 1.201 39 Y HN 0.655 nan 8.280 nan 0.000 0.458 40 G N 2.724 111.075 108.800 -0.749 0.000 2.662 40 G HA2 0.506 4.467 3.960 0.000 0.000 0.302 40 G HA3 0.506 4.467 3.960 0.000 0.000 0.302 40 G C -1.810 172.621 174.900 -0.781 0.000 1.389 40 G CA -0.806 43.942 45.100 -0.586 0.000 0.998 40 G HN 0.653 nan 8.290 nan 0.000 0.502 41 S N -0.425 114.984 115.700 -0.485 0.000 2.548 41 S HA 0.865 5.336 4.470 0.000 0.000 0.276 41 S C -0.523 174.003 174.600 -0.124 0.000 1.129 41 S CA 0.038 58.063 58.200 -0.292 0.000 0.931 41 S CB 1.486 64.588 63.200 -0.162 0.000 1.068 41 S HN 1.860 nan 8.310 nan 0.000 0.480 42 A N 4.042 126.812 122.820 -0.082 0.000 2.549 42 A HA 0.844 5.164 4.320 0.000 0.000 0.297 42 A C -1.479 176.086 177.584 -0.032 0.000 1.061 42 A CA -0.653 51.357 52.037 -0.046 0.000 0.690 42 A CB 1.102 20.075 19.000 -0.045 0.000 1.287 42 A HN 0.776 nan 8.150 nan 0.000 0.402 43 I N 1.841 122.397 120.570 -0.023 0.000 2.465 43 I HA 0.514 4.684 4.170 0.000 0.000 0.291 43 I C -0.098 176.004 176.117 -0.025 0.000 1.014 43 I CA -1.222 60.065 61.300 -0.023 0.000 1.093 43 I CB 2.055 40.044 38.000 -0.019 0.000 1.267 43 I HN 0.554 nan 8.210 nan 0.000 0.431 44 V N 3.916 123.812 119.914 -0.030 0.000 2.644 44 V HA 0.621 4.741 4.120 0.000 0.000 0.295 44 V C -2.376 173.698 176.094 -0.035 0.000 1.053 44 V CA -1.775 60.508 62.300 -0.029 0.000 0.987 44 V CB 0.864 32.669 31.823 -0.030 0.000 1.006 44 V HN 0.546 nan 8.190 nan 0.000 0.472 45 P HA 0.264 nan 4.420 nan 0.000 0.277 45 P C -0.123 177.148 177.300 -0.047 0.000 1.271 45 P CA -0.259 62.817 63.100 -0.040 0.000 0.795 45 P CB 0.887 32.567 31.700 -0.034 0.000 1.101 46 S N -1.094 114.572 115.700 -0.057 0.000 2.592 46 S HA 0.557 5.027 4.470 0.000 0.000 0.271 46 S C 0.756 175.326 174.600 -0.051 0.000 1.326 46 S CA 0.224 58.389 58.200 -0.059 0.000 1.024 46 S CB 0.496 63.657 63.200 -0.066 0.000 0.921 46 S HN 0.760 nan 8.310 nan 0.000 0.527 47 G N 0.266 109.039 108.800 -0.044 0.000 3.310 47 G HA2 0.717 4.677 3.960 0.000 0.000 0.174 47 G HA3 0.717 4.677 3.960 0.000 0.000 0.174 47 G C -1.405 173.475 174.900 -0.032 0.000 1.097 47 G CA -0.059 45.020 45.100 -0.035 0.000 0.795 47 G HN 0.934 nan 8.290 nan 0.000 0.670 48 A N -0.476 122.329 122.820 -0.024 0.000 2.371 48 A HA 0.635 4.955 4.320 0.000 0.000 0.311 48 A C 0.546 178.117 177.584 -0.020 0.000 1.068 48 A CA 0.422 52.446 52.037 -0.022 0.000 0.744 48 A CB 1.742 20.733 19.000 -0.015 0.000 1.239 48 A HN 1.414 nan 8.150 nan 0.000 0.435 49 S N 0.304 115.992 115.700 -0.021 0.000 2.540 49 S HA 0.293 4.763 4.470 0.000 0.000 0.218 49 S C 0.491 175.081 174.600 -0.017 0.000 0.977 49 S CA 0.560 58.748 58.200 -0.019 0.000 0.918 49 S CB 0.072 63.261 63.200 -0.019 0.000 0.806 49 S HN 0.967 nan 8.310 nan 0.000 0.496 50 T N 0.204 114.747 114.554 -0.018 0.000 2.971 50 T HA 0.657 5.007 4.350 0.000 0.000 0.304 50 T C -0.732 173.953 174.700 -0.024 0.000 1.038 50 T CA 0.109 62.197 62.100 -0.021 0.000 1.007 50 T CB 1.269 70.126 68.868 -0.018 0.000 1.055 50 T HN 0.719 nan 8.240 nan 0.000 0.451 51 G N 1.476 110.255 108.800 -0.035 0.000 2.442 51 G HA2 0.381 4.341 3.960 0.000 0.000 0.296 51 G HA3 0.381 4.341 3.960 0.000 0.000 0.296 51 G C 0.599 175.444 174.900 -0.092 0.000 1.564 51 G CA 0.183 45.255 45.100 -0.047 0.000 0.828 51 G HN 0.829 nan 8.290 nan 0.000 0.571 52 T N -2.457 111.998 114.554 -0.165 0.000 2.985 52 T HA 0.054 4.404 4.350 0.000 0.000 0.266 52 T C 1.158 175.516 174.700 -0.570 0.000 1.076 52 T CA 1.857 63.726 62.100 -0.385 0.000 1.135 52 T CB -0.092 68.458 68.868 -0.531 0.000 0.890 52 T HN 0.564 nan 8.240 nan 0.000 0.480 53 H N 0.300 119.383 119.070 0.023 0.000 3.794 53 H HA 0.299 4.855 4.556 0.000 0.000 0.258 53 H C 0.740 176.079 175.328 0.018 0.000 1.120 53 H CA -0.001 56.062 56.048 0.025 0.000 1.166 53 H CB 0.458 30.246 29.762 0.043 0.000 1.517 53 H HN 0.701 nan 8.280 nan 0.000 0.615 54 E N 1.589 121.853 120.200 0.106 0.000 2.342 54 E HA 0.539 4.889 4.350 0.000 0.000 0.257 54 E C -0.081 176.539 176.600 0.033 0.000 1.150 54 E CA -0.727 55.711 56.400 0.065 0.000 0.926 54 E CB 1.586 31.314 29.700 0.047 0.000 1.074 54 E HN 0.066 nan 8.360 nan 0.000 0.449 55 A N 1.995 124.828 122.820 0.020 0.000 2.462 55 A HA 0.338 4.658 4.320 0.000 0.000 0.243 55 A C -0.070 177.514 177.584 -0.000 0.000 1.076 55 A CA -0.391 51.650 52.037 0.007 0.000 0.773 55 A CB -0.000 19.000 19.000 0.000 0.000 1.010 55 A HN 0.538 nan 8.150 nan 0.000 0.493 56 L N 2.356 123.575 121.223 -0.006 0.000 2.307 56 L HA 0.352 4.692 4.340 0.000 0.000 0.284 56 L C 0.437 177.298 176.870 -0.015 0.000 1.023 56 L CA -0.423 54.410 54.840 -0.011 0.000 0.810 56 L CB 1.400 43.451 42.059 -0.013 0.000 1.231 56 L HN 0.782 nan 8.230 nan 0.000 0.423 57 E N 1.865 122.054 120.200 -0.018 0.000 2.392 57 E HA 0.211 4.562 4.350 0.000 0.000 0.259 57 E C -0.893 175.694 176.600 -0.022 0.000 1.108 57 E CA -0.592 55.794 56.400 -0.023 0.000 0.916 57 E CB 1.532 31.214 29.700 -0.029 0.000 0.989 57 E HN 0.204 nan 8.360 nan 0.000 0.432 58 L N 3.026 124.235 121.223 -0.023 0.000 2.265 58 L HA 0.277 4.617 4.340 0.000 0.000 0.289 58 L C -0.840 176.016 176.870 -0.022 0.000 1.033 58 L CA -0.158 54.670 54.840 -0.019 0.000 0.814 58 L CB 0.610 42.659 42.059 -0.017 0.000 1.203 58 L HN 0.322 nan 8.230 nan 0.000 0.423 59 R N 3.154 123.643 120.500 -0.018 0.000 2.664 59 R HA 0.315 4.655 4.340 0.000 0.000 0.286 59 R C 0.072 176.368 176.300 -0.006 0.000 0.967 59 R CA -0.691 55.398 56.100 -0.018 0.000 0.933 59 R CB 1.556 31.846 30.300 -0.017 0.000 1.146 59 R HN 0.604 nan 8.270 nan 0.000 0.468 60 D N 1.991 122.391 120.400 0.001 0.000 2.178 60 D HA -0.087 4.553 4.640 0.000 0.000 0.202 60 D C 0.045 176.355 176.300 0.017 0.000 0.974 60 D CA 0.827 54.835 54.000 0.012 0.000 0.841 60 D CB 0.257 41.073 40.800 0.026 0.000 0.953 60 D HN 0.294 nan 8.370 nan 0.000 0.478 61 K N 0.819 121.230 120.400 0.020 0.000 3.077 61 K HA -0.194 4.126 4.320 0.000 0.000 0.264 61 K C -0.244 176.371 176.600 0.024 0.000 1.008 61 K CA 0.602 56.901 56.287 0.020 0.000 0.740 61 K CB -1.813 30.693 32.500 0.011 0.000 1.273 61 K HN 0.452 nan 8.250 nan 0.000 0.477 62 E N -0.110 120.112 120.200 0.035 0.000 2.285 62 E HA 0.271 4.621 4.350 0.000 0.000 0.254 62 E C 1.188 177.811 176.600 0.037 0.000 1.011 62 E CA -0.792 55.628 56.400 0.033 0.000 0.873 62 E CB 0.985 30.708 29.700 0.038 0.000 1.229 62 E HN 0.097 nan 8.360 nan 0.000 0.422 63 K N 1.057 121.472 120.400 0.026 0.000 2.063 63 K HA -0.125 4.196 4.320 0.000 0.000 0.208 63 K C 0.557 177.170 176.600 0.021 0.000 1.048 63 K CA 0.958 57.256 56.287 0.017 0.000 0.928 63 K CB -0.036 32.466 32.500 0.003 0.000 0.713 63 K HN 0.388 nan 8.250 nan 0.000 0.442 64 R N -0.272 120.244 120.500 0.027 0.000 2.623 64 R HA -0.079 4.261 4.340 0.000 0.000 0.271 64 R C -0.443 175.940 176.300 0.139 0.000 1.043 64 R CA 0.152 56.260 56.100 0.013 0.000 1.083 64 R CB -0.232 30.082 30.300 0.024 0.000 0.974 64 R HN 0.116 nan 8.270 nan 0.000 0.436 65 F N 1.226 121.174 119.950 -0.003 0.000 3.093 65 F HA -0.189 4.338 4.527 0.000 0.000 0.287 65 F C 1.422 177.219 175.800 -0.005 0.000 0.882 65 F CA 1.811 59.809 58.000 -0.004 0.000 1.063 65 F CB -1.684 37.314 39.000 -0.005 0.000 1.097 65 F HN 1.149 nan 8.300 nan 0.000 0.604 66 G N -0.677 108.199 108.800 0.127 0.000 2.283 66 G HA2 0.135 4.095 3.960 0.000 0.000 0.280 66 G HA3 0.135 4.095 3.960 0.000 0.000 0.280 66 G C 1.496 176.441 174.900 0.075 0.000 1.029 66 G CA 1.104 46.252 45.100 0.081 0.000 0.840 66 G HN 2.209 nan 8.290 nan 0.000 0.505 67 G N -1.203 107.649 108.800 0.087 0.000 2.148 67 G HA2 -0.288 3.672 3.960 0.000 0.000 0.254 67 G HA3 -0.288 3.672 3.960 0.000 0.000 0.254 67 G C 0.694 175.626 174.900 0.054 0.000 0.981 67 G CA 1.173 46.310 45.100 0.062 0.000 0.670 67 G HN 1.042 nan 8.290 nan 0.000 0.528 68 K N 0.514 120.958 120.400 0.074 0.000 2.440 68 K HA 0.364 4.684 4.320 0.000 0.000 0.206 68 K C 1.495 178.069 176.600 -0.044 0.000 1.025 68 K CA 0.094 56.388 56.287 0.011 0.000 1.135 68 K CB 0.820 33.318 32.500 -0.005 0.000 0.856 68 K HN 0.382 nan 8.250 nan 0.000 0.502 69 G N 0.829 109.640 108.800 0.019 0.000 2.594 69 G HA2 0.182 4.142 3.960 0.000 0.000 0.243 69 G HA3 0.182 4.142 3.960 0.000 0.000 0.243 69 G C 0.574 175.443 174.900 -0.051 0.000 1.229 69 G CA -0.395 44.691 45.100 -0.024 0.000 0.843 69 G HN 0.117 nan 8.290 nan 0.000 0.578 70 V N 0.208 120.076 119.914 -0.076 0.000 2.915 70 V HA 0.305 4.425 4.120 0.000 0.000 0.364 70 V C 1.578 177.654 176.094 -0.030 0.000 1.354 70 V CA -0.202 62.065 62.300 -0.056 0.000 1.213 70 V CB -0.475 31.300 31.823 -0.079 0.000 1.268 70 V HN 0.618 nan 8.190 nan 0.000 0.557 71 L N -0.659 120.559 121.223 -0.007 0.000 2.131 71 L HA -0.080 4.260 4.340 0.000 0.000 0.210 71 L C 2.659 179.531 176.870 0.002 0.000 1.092 71 L CA 2.027 56.870 54.840 0.006 0.000 0.759 71 L CB -0.382 41.693 42.059 0.027 0.000 0.903 71 L HN 0.363 nan 8.230 nan 0.000 0.435 72 M N -0.632 118.968 119.600 0.000 0.000 2.132 72 M HA -0.162 4.318 4.480 0.000 0.000 0.263 72 M C 2.572 178.867 176.300 -0.007 0.000 1.065 72 M CA 1.821 57.120 55.300 -0.002 0.000 1.122 72 M CB -0.458 32.141 32.600 -0.001 0.000 1.365 72 M HN 0.316 nan 8.290 nan 0.000 0.411 73 A N -0.155 122.657 122.820 -0.013 0.000 1.902 73 A HA -0.105 4.215 4.320 0.000 0.000 0.217 73 A C 2.221 179.795 177.584 -0.016 0.000 1.181 73 A CA 1.550 53.577 52.037 -0.017 0.000 0.623 73 A CB -0.988 17.997 19.000 -0.025 0.000 0.818 73 A HN 0.296 nan 8.150 nan 0.000 0.443 74 V N 0.092 119.997 119.914 -0.015 0.000 2.343 74 V HA -0.243 3.877 4.120 0.000 0.000 0.247 74 V C 2.624 178.715 176.094 -0.005 0.000 1.051 74 V CA 2.457 64.751 62.300 -0.011 0.000 1.036 74 V CB -0.652 31.166 31.823 -0.008 0.000 0.654 74 V HN 0.741 nan 8.190 nan 0.000 0.451 75 E N 0.752 120.950 120.200 -0.002 0.000 2.150 75 E HA -0.184 4.166 4.350 0.000 0.000 0.193 75 E C 1.948 178.546 176.600 -0.002 0.000 0.985 75 E CA 1.339 57.739 56.400 0.000 0.000 0.814 75 E CB -0.334 29.367 29.700 0.003 0.000 0.752 75 E HN 0.565 nan 8.360 nan 0.000 0.466 76 N N -0.223 118.473 118.700 -0.006 0.000 2.166 76 N HA -0.124 4.616 4.740 0.000 0.000 0.186 76 N C 1.761 177.265 175.510 -0.009 0.000 1.019 76 N CA 1.398 54.443 53.050 -0.008 0.000 0.856 76 N CB -0.301 38.179 38.487 -0.011 0.000 0.993 76 N HN 0.104 nan 8.380 nan 0.000 0.426 77 V N 1.945 121.852 119.914 -0.010 0.000 2.270 77 V HA -0.158 3.962 4.120 0.000 0.000 0.245 77 V C 1.870 177.961 176.094 -0.006 0.000 1.043 77 V CA 1.370 63.663 62.300 -0.011 0.000 1.014 77 V CB -0.463 31.352 31.823 -0.013 0.000 0.645 77 V HN 0.299 nan 8.190 nan 0.000 0.447 78 N N 0.120 118.819 118.700 -0.002 0.000 2.244 78 N HA -0.094 4.646 4.740 0.000 0.000 0.183 78 N C 1.908 177.420 175.510 0.004 0.000 1.016 78 N CA 1.750 54.801 53.050 0.003 0.000 0.866 78 N CB -0.098 38.392 38.487 0.005 0.000 0.980 78 N HN 0.414 nan 8.380 nan 0.000 0.430 79 S N -0.532 115.169 115.700 0.002 0.000 2.506 79 S HA 0.268 4.738 4.470 0.000 0.000 0.219 79 S C 1.549 176.149 174.600 0.001 0.000 1.031 79 S CA -0.225 57.976 58.200 0.003 0.000 0.911 79 S CB 0.846 64.047 63.200 0.003 0.000 0.812 79 S HN 0.113 nan 8.310 nan 0.000 0.497 80 I N 0.954 121.523 120.570 -0.003 0.000 3.136 80 I HA 0.253 4.423 4.170 0.000 0.000 0.262 80 I C 1.867 177.979 176.117 -0.009 0.000 1.132 80 I CA 0.705 62.002 61.300 -0.005 0.000 1.450 80 I CB -1.031 36.964 38.000 -0.007 0.000 1.315 80 I HN 0.185 nan 8.210 nan 0.000 0.460 81 I N 0.780 121.342 120.570 -0.012 0.000 2.277 81 I HA -0.208 3.962 4.170 0.000 0.000 0.243 81 I C 2.768 178.877 176.117 -0.014 0.000 1.094 81 I CA 0.885 62.173 61.300 -0.019 0.000 1.393 81 I CB -0.349 37.637 38.000 -0.025 0.000 1.078 81 I HN 0.165 nan 8.210 nan 0.000 0.417 82 R N 1.733 122.230 120.500 -0.006 0.000 2.136 82 R HA -0.204 4.136 4.340 0.000 0.000 0.242 82 R C -0.507 175.800 176.300 0.011 0.000 1.131 82 R CA 2.547 58.649 56.100 0.003 0.000 0.937 82 R CB -1.466 28.838 30.300 0.007 0.000 0.863 82 R HN 0.229 nan 8.270 nan 0.000 0.435 83 P HA -0.139 nan 4.420 nan 0.000 0.220 83 P C 0.216 177.530 177.300 0.024 0.000 1.148 83 P CA 1.335 64.446 63.100 0.018 0.000 0.803 83 P CB -0.028 31.680 31.700 0.014 0.000 0.782 84 E N 0.043 120.250 120.200 0.011 0.000 2.285 84 E HA -0.007 4.343 4.350 0.000 0.000 0.194 84 E C 1.960 178.568 176.600 0.014 0.000 0.997 84 E CA 0.730 57.135 56.400 0.009 0.000 0.845 84 E CB -0.176 29.514 29.700 -0.017 0.000 0.782 84 E HN 0.530 nan 8.360 nan 0.000 0.491 85 I N -2.883 117.694 120.570 0.012 0.000 4.154 85 I HA 0.220 4.390 4.170 0.000 0.000 0.334 85 I C 0.453 176.636 176.117 0.111 0.000 1.371 85 I CA -0.371 60.947 61.300 0.030 0.000 1.110 85 I CB 0.250 38.215 38.000 -0.058 0.000 1.085 85 I HN -0.205 nan 8.210 nan 0.000 0.398 86 L N 3.348 124.621 121.223 0.083 0.000 2.490 86 L HA 0.246 4.586 4.340 0.000 0.000 0.274 86 L C 1.475 178.408 176.870 0.104 0.000 1.201 86 L CA 1.422 56.309 54.840 0.079 0.000 0.869 86 L CB 0.585 42.675 42.059 0.052 0.000 1.123 86 L HN 0.627 nan 8.230 nan 0.000 0.484 87 G N 2.160 111.017 108.800 0.094 0.000 2.205 87 G HA2 -0.351 3.609 3.960 0.000 0.000 0.261 87 G HA3 -0.351 3.609 3.960 0.000 0.000 0.261 87 G C -0.007 174.944 174.900 0.085 0.000 0.980 87 G CA -0.177 44.968 45.100 0.075 0.000 0.632 87 G HN 0.538 nan 8.290 nan 0.000 0.533 88 Y N 1.690 122.007 120.300 0.029 0.000 2.336 88 Y HA 0.435 4.986 4.550 0.000 0.000 0.331 88 Y C 0.754 176.684 175.900 0.051 0.000 1.211 88 Y CA 0.037 58.156 58.100 0.032 0.000 1.346 88 Y CB 0.819 39.294 38.460 0.024 0.000 1.271 88 Y HN 0.141 nan 8.280 nan 0.000 0.538 89 D N 3.651 124.047 120.400 -0.007 0.000 2.349 89 D HA 0.044 4.685 4.640 0.000 0.000 0.266 89 D C 0.651 177.091 176.300 0.233 0.000 1.293 89 D CA 0.530 54.585 54.000 0.092 0.000 0.926 89 D CB 1.011 41.789 40.800 -0.036 0.000 1.090 89 D HN 0.747 nan 8.370 nan 0.000 0.502 90 A N 5.136 128.097 122.820 0.235 0.000 2.131 90 A HA -0.188 4.132 4.320 0.000 0.000 0.220 90 A C 2.063 179.759 177.584 0.186 0.000 1.158 90 A CA 1.016 53.178 52.037 0.207 0.000 0.665 90 A CB -0.151 18.963 19.000 0.190 0.000 0.795 90 A HN 0.656 nan 8.150 nan 0.000 0.460 91 R N -0.852 119.727 120.500 0.132 0.000 2.189 91 R HA 0.090 4.430 4.340 0.000 0.000 0.218 91 R C 0.354 176.717 176.300 0.105 0.000 1.074 91 R CA 0.569 56.722 56.100 0.088 0.000 0.991 91 R CB -0.136 30.069 30.300 -0.160 0.000 0.883 91 R HN 0.399 nan 8.270 nan 0.000 0.457 92 M N 1.731 121.409 119.600 0.131 0.000 3.706 92 M HA 0.017 4.497 4.480 0.000 0.000 0.204 92 M C 0.948 177.320 176.300 0.120 0.000 1.455 92 M CA 0.351 55.738 55.300 0.145 0.000 1.659 92 M CB 0.499 33.269 32.600 0.283 0.000 1.076 92 M HN 0.019 nan 8.290 nan 0.000 0.577 93 Q N 2.121 121.977 119.800 0.093 0.000 2.045 93 Q HA -0.164 4.176 4.340 0.000 0.000 0.206 93 Q C 1.783 177.794 176.000 0.019 0.000 0.991 93 Q CA 2.260 58.101 55.803 0.064 0.000 0.851 93 Q CB 0.073 28.856 28.738 0.076 0.000 0.911 93 Q HN 0.515 nan 8.270 nan 0.000 0.418 94 R N -0.160 120.348 120.500 0.014 0.000 2.096 94 R HA -0.126 4.214 4.340 0.000 0.000 0.235 94 R C 2.316 178.606 176.300 -0.016 0.000 1.127 94 R CA 1.501 57.598 56.100 -0.005 0.000 0.968 94 R CB -0.204 30.093 30.300 -0.005 0.000 0.861 94 R HN 0.464 nan 8.270 nan 0.000 0.440 95 E N 0.476 120.678 120.200 0.003 0.000 2.072 95 E HA -0.150 4.200 4.350 0.000 0.000 0.191 95 E C 2.034 178.535 176.600 -0.165 0.000 0.985 95 E CA 0.966 57.353 56.400 -0.021 0.000 0.801 95 E CB -0.034 29.737 29.700 0.119 0.000 0.750 95 E HN 0.335 nan 8.360 nan 0.000 0.452 96 I N 1.457 121.910 120.570 -0.195 0.000 2.252 96 I HA -0.233 3.937 4.170 0.000 0.000 0.245 96 I C 1.836 177.861 176.117 -0.153 0.000 1.102 96 I CA 0.884 62.022 61.300 -0.271 0.000 1.385 96 I CB -0.118 37.772 38.000 -0.184 0.000 1.064 96 I HN -0.013 nan 8.210 nan 0.000 0.414 97 D N 0.361 120.709 120.400 -0.087 0.000 2.144 97 D HA -0.139 4.501 4.640 0.000 0.000 0.199 97 D C 2.209 178.471 176.300 -0.064 0.000 0.984 97 D CA 1.469 55.433 54.000 -0.061 0.000 0.834 97 D CB -0.282 40.497 40.800 -0.036 0.000 0.955 97 D HN 0.244 nan 8.370 nan 0.000 0.465 98 T N 0.947 115.462 114.554 -0.066 0.000 2.821 98 T HA -0.044 4.306 4.350 0.000 0.000 0.267 98 T C 2.217 176.876 174.700 -0.067 0.000 1.046 98 T CA 0.404 62.471 62.100 -0.056 0.000 1.139 98 T CB -0.110 68.732 68.868 -0.043 0.000 0.871 98 T HN 0.148 nan 8.240 nan 0.000 0.454 99 I N 0.766 121.273 120.570 -0.105 0.000 2.208 99 I HA -0.203 3.967 4.170 0.000 0.000 0.245 99 I C 2.500 178.568 176.117 -0.081 0.000 1.097 99 I CA 1.389 62.623 61.300 -0.109 0.000 1.363 99 I CB -0.299 37.585 38.000 -0.193 0.000 1.051 99 I HN 0.276 nan 8.210 nan 0.000 0.413 100 M N -0.139 119.412 119.600 -0.082 0.000 2.132 100 M HA -0.185 4.295 4.480 0.000 0.000 0.263 100 M C 2.387 178.661 176.300 -0.043 0.000 1.065 100 M CA 1.871 57.136 55.300 -0.059 0.000 1.122 100 M CB -0.357 32.209 32.600 -0.056 0.000 1.365 100 M HN 0.180 nan 8.290 nan 0.000 0.411 101 I N 0.229 120.774 120.570 -0.042 0.000 2.208 101 I HA -0.290 3.880 4.170 0.000 0.000 0.245 101 I C 2.176 178.277 176.117 -0.028 0.000 1.097 101 I CA 1.545 62.826 61.300 -0.031 0.000 1.363 101 I CB -0.362 37.620 38.000 -0.030 0.000 1.051 101 I HN 0.353 nan 8.210 nan 0.000 0.413 102 E N 0.265 120.446 120.200 -0.031 0.000 2.107 102 E HA -0.218 4.133 4.350 0.000 0.000 0.191 102 E C 2.080 178.667 176.600 -0.022 0.000 0.982 102 E CA 0.806 57.191 56.400 -0.024 0.000 0.809 102 E CB -0.077 29.608 29.700 -0.024 0.000 0.756 102 E HN 0.268 nan 8.360 nan 0.000 0.459 103 L N 1.910 123.117 121.223 -0.027 0.000 2.046 103 L HA -0.205 4.135 4.340 0.000 0.000 0.208 103 L C 1.999 178.858 176.870 -0.018 0.000 1.077 103 L CA 1.869 56.696 54.840 -0.023 0.000 0.747 103 L CB -0.417 41.625 42.059 -0.028 0.000 0.896 103 L HN 0.120 nan 8.230 nan 0.000 0.432 104 D N -1.091 119.297 120.400 -0.020 0.000 2.084 104 D HA -0.164 4.476 4.640 0.000 0.000 0.194 104 D C 1.735 178.027 176.300 -0.013 0.000 0.990 104 D CA 1.770 55.761 54.000 -0.016 0.000 0.826 104 D CB 0.116 40.906 40.800 -0.017 0.000 0.971 104 D HN 0.517 nan 8.370 nan 0.000 0.453 105 G N -0.086 108.705 108.800 -0.014 0.000 2.253 105 G HA2 -0.258 3.702 3.960 0.000 0.000 0.251 105 G HA3 -0.258 3.702 3.960 0.000 0.000 0.251 105 G C 0.628 175.523 174.900 -0.009 0.000 0.998 105 G CA 1.068 46.161 45.100 -0.011 0.000 0.621 105 G HN 0.753 nan 8.290 nan 0.000 0.524 106 T N -1.708 112.841 114.554 -0.009 0.000 2.925 106 T HA 0.692 5.042 4.350 0.000 0.000 0.285 106 T C -1.037 173.660 174.700 -0.006 0.000 1.021 106 T CA -1.034 61.062 62.100 -0.006 0.000 1.042 106 T CB 2.733 71.597 68.868 -0.006 0.000 1.037 106 T HN -0.083 nan 8.240 nan 0.000 0.481 107 P HA -0.062 nan 4.420 nan 0.000 0.216 107 P C 0.907 178.209 177.300 0.003 0.000 1.150 107 P CA 0.917 64.017 63.100 0.001 0.000 0.837 107 P CB -0.020 31.685 31.700 0.008 0.000 0.786 108 N N -1.105 117.597 118.700 0.004 0.000 2.279 108 N HA 0.038 4.778 4.740 0.000 0.000 0.226 108 N C -0.157 175.351 175.510 -0.003 0.000 1.126 108 N CA -0.222 52.831 53.050 0.005 0.000 0.846 108 N CB -0.670 37.821 38.487 0.008 0.000 1.050 108 N HN -0.009 nan 8.380 nan 0.000 0.502 109 K N -0.589 119.806 120.400 -0.007 0.000 3.016 109 K HA -0.212 4.109 4.320 0.000 0.000 0.262 109 K C 0.601 177.194 176.600 -0.011 0.000 1.043 109 K CA 0.888 57.169 56.287 -0.011 0.000 0.761 109 K CB -2.091 30.401 32.500 -0.013 0.000 1.230 109 K HN 0.558 nan 8.250 nan 0.000 0.485 110 S N -0.381 115.314 115.700 -0.010 0.000 2.481 110 S HA -0.130 4.340 4.470 0.000 0.000 0.231 110 S C 1.786 176.380 174.600 -0.011 0.000 0.996 110 S CA 0.816 59.010 58.200 -0.010 0.000 0.942 110 S CB 0.101 63.295 63.200 -0.010 0.000 0.768 110 S HN 0.488 nan 8.310 nan 0.000 0.520 111 R N 0.876 121.370 120.500 -0.010 0.000 2.052 111 R HA 0.239 4.579 4.340 0.000 0.000 0.226 111 R C 2.079 178.373 176.300 -0.011 0.000 1.145 111 R CA 1.230 57.324 56.100 -0.010 0.000 0.952 111 R CB -0.253 30.041 30.300 -0.009 0.000 0.847 111 R HN 0.422 nan 8.270 nan 0.000 0.431 112 L N -0.649 120.566 121.223 -0.013 0.000 2.375 112 L HA 0.284 4.624 4.340 0.000 0.000 0.215 112 L C 0.479 177.340 176.870 -0.016 0.000 1.108 112 L CA 0.323 55.154 54.840 -0.014 0.000 0.830 112 L CB 0.313 42.362 42.059 -0.016 0.000 0.959 112 L HN 0.525 nan 8.230 nan 0.000 0.457 113 G N -0.609 108.181 108.800 -0.016 0.000 3.225 113 G HA2 -0.010 3.950 3.960 0.000 0.000 0.686 113 G HA3 -0.010 3.950 3.960 0.000 0.000 0.686 113 G C 0.424 175.313 174.900 -0.019 0.000 1.105 113 G CA -0.371 44.718 45.100 -0.018 0.000 0.831 113 G HN 0.114 nan 8.290 nan 0.000 0.578 114 A N 2.179 124.988 122.820 -0.018 0.000 2.019 114 A HA -0.051 4.269 4.320 0.000 0.000 0.219 114 A C 2.310 179.881 177.584 -0.021 0.000 1.164 114 A CA 2.259 54.285 52.037 -0.018 0.000 0.644 114 A CB -0.386 18.605 19.000 -0.015 0.000 0.805 114 A HN 1.494 nan 8.150 nan 0.000 0.449 115 N N 1.061 119.746 118.700 -0.024 0.000 2.216 115 N HA -0.008 4.732 4.740 0.000 0.000 0.183 115 N C 1.639 177.132 175.510 -0.028 0.000 1.017 115 N CA 1.755 54.788 53.050 -0.028 0.000 0.861 115 N CB -0.928 37.538 38.487 -0.035 0.000 0.986 115 N HN 0.340 nan 8.380 nan 0.000 0.428 116 A N 1.409 124.213 122.820 -0.026 0.000 1.873 116 A HA 0.074 4.394 4.320 0.000 0.000 0.215 116 A C 2.420 179.989 177.584 -0.025 0.000 1.186 116 A CA 0.968 52.990 52.037 -0.025 0.000 0.616 116 A CB -0.745 18.242 19.000 -0.022 0.000 0.823 116 A HN 0.261 nan 8.150 nan 0.000 0.442 117 I N -0.853 119.702 120.570 -0.025 0.000 2.179 117 I HA -0.218 3.952 4.170 0.000 0.000 0.242 117 I C 2.447 178.549 176.117 -0.025 0.000 1.088 117 I CA 1.247 62.532 61.300 -0.026 0.000 1.357 117 I CB -0.281 37.703 38.000 -0.026 0.000 1.051 117 I HN 0.383 nan 8.210 nan 0.000 0.409 118 L N 1.258 122.467 121.223 -0.023 0.000 2.046 118 L HA -0.136 4.204 4.340 0.000 0.000 0.208 118 L C 2.568 179.425 176.870 -0.022 0.000 1.077 118 L CA 2.062 56.890 54.840 -0.020 0.000 0.747 118 L CB -0.794 41.254 42.059 -0.018 0.000 0.896 118 L HN 0.186 nan 8.230 nan 0.000 0.432 119 A N -1.083 121.722 122.820 -0.025 0.000 1.908 119 A HA -0.178 4.142 4.320 0.000 0.000 0.218 119 A C 2.259 179.824 177.584 -0.032 0.000 1.181 119 A CA 2.207 54.227 52.037 -0.029 0.000 0.627 119 A CB -1.143 17.839 19.000 -0.030 0.000 0.818 119 A HN 0.318 nan 8.150 nan 0.000 0.445 120 V N -0.666 119.230 119.914 -0.030 0.000 2.358 120 V HA -0.194 3.926 4.120 0.000 0.000 0.246 120 V C 2.774 178.851 176.094 -0.029 0.000 1.047 120 V CA 2.209 64.490 62.300 -0.032 0.000 1.035 120 V CB -0.796 31.008 31.823 -0.032 0.000 0.658 120 V HN 0.655 nan 8.190 nan 0.000 0.452 121 S N -0.267 115.418 115.700 -0.024 0.000 2.359 121 S HA -0.166 4.304 4.470 0.000 0.000 0.224 121 S C 1.918 176.516 174.600 -0.004 0.000 1.035 121 S CA 1.815 60.007 58.200 -0.014 0.000 1.018 121 S CB -0.305 62.888 63.200 -0.013 0.000 0.876 121 S HN 0.508 nan 8.310 nan 0.000 0.448 122 L N 0.813 122.030 121.223 -0.011 0.000 2.072 122 L HA 0.001 4.342 4.340 0.000 0.000 0.205 122 L C 2.949 179.802 176.870 -0.028 0.000 1.079 122 L CA 1.139 55.975 54.840 -0.007 0.000 0.752 122 L CB -0.737 41.315 42.059 -0.012 0.000 0.906 122 L HN 0.387 nan 8.230 nan 0.000 0.436 123 A N -0.226 122.564 122.820 -0.051 0.000 1.933 123 A HA -0.135 4.186 4.320 0.000 0.000 0.218 123 A C 2.360 179.891 177.584 -0.087 0.000 1.175 123 A CA 1.607 53.587 52.037 -0.095 0.000 0.628 123 A CB -0.761 18.176 19.000 -0.106 0.000 0.814 123 A HN 0.184 nan 8.150 nan 0.000 0.444 124 V N -0.173 119.715 119.914 -0.045 0.000 2.295 124 V HA -0.257 3.863 4.120 0.000 0.000 0.246 124 V C 3.076 179.162 176.094 -0.013 0.000 1.049 124 V CA 1.962 64.251 62.300 -0.019 0.000 1.024 124 V CB -1.205 30.623 31.823 0.009 0.000 0.648 124 V HN 0.622 nan 8.190 nan 0.000 0.447 125 A N -0.185 122.645 122.820 0.017 0.000 1.883 125 A HA -0.263 4.057 4.320 0.000 0.000 0.217 125 A C 2.274 179.800 177.584 -0.098 0.000 1.186 125 A CA 2.110 54.182 52.037 0.057 0.000 0.624 125 A CB -0.466 18.619 19.000 0.143 0.000 0.822 125 A HN 0.563 nan 8.150 nan 0.000 0.444 126 K N -0.379 119.972 120.400 -0.081 0.000 2.097 126 K HA -0.057 4.263 4.320 0.000 0.000 0.206 126 K C 2.269 178.771 176.600 -0.163 0.000 1.049 126 K CA 1.125 57.341 56.287 -0.118 0.000 0.933 126 K CB -0.322 32.115 32.500 -0.105 0.000 0.717 126 K HN 0.449 nan 8.250 nan 0.000 0.442 127 A N 1.525 124.253 122.820 -0.152 0.000 1.930 127 A HA -0.044 4.276 4.320 0.000 0.000 0.217 127 A C 2.361 179.878 177.584 -0.112 0.000 1.175 127 A CA 1.617 53.579 52.037 -0.125 0.000 0.627 127 A CB -0.510 18.432 19.000 -0.098 0.000 0.815 127 A HN 0.318 nan 8.150 nan 0.000 0.443 128 A N -0.037 122.694 122.820 -0.148 0.000 1.898 128 A HA 0.213 4.533 4.320 0.000 0.000 0.216 128 A C 2.503 179.886 177.584 -0.335 0.000 1.181 128 A CA 1.901 53.866 52.037 -0.120 0.000 0.620 128 A CB -1.009 17.899 19.000 -0.153 0.000 0.819 128 A HN 0.992 nan 8.150 nan 0.000 0.442 129 A N -0.021 122.371 122.820 -0.713 0.000 1.902 129 A HA 0.134 4.454 4.320 0.000 0.000 0.217 129 A C 2.502 179.973 177.584 -0.188 0.000 1.181 129 A CA 2.168 53.861 52.037 -0.574 0.000 0.623 129 A CB -1.041 17.702 19.000 -0.429 0.000 0.818 129 A HN 1.076 nan 8.150 nan 0.000 0.443 130 A N -1.063 121.669 122.820 -0.146 0.000 1.933 130 A HA -0.077 4.243 4.320 0.000 0.000 0.218 130 A C 2.276 179.817 177.584 -0.072 0.000 1.175 130 A CA 2.265 54.260 52.037 -0.070 0.000 0.628 130 A CB -1.157 17.820 19.000 -0.039 0.000 0.814 130 A HN 0.445 nan 8.150 nan 0.000 0.444 131 T N 0.051 114.540 114.554 -0.107 0.000 2.857 131 T HA 0.084 4.434 4.350 0.000 0.000 0.266 131 T C 2.084 176.690 174.700 -0.156 0.000 1.048 131 T CA 1.293 63.253 62.100 -0.232 0.000 1.139 131 T CB -0.276 68.287 68.868 -0.509 0.000 0.874 131 T HN 0.558 nan 8.240 nan 0.000 0.455 132 A N 0.544 123.422 122.820 0.098 0.000 2.119 132 A HA 0.235 4.555 4.320 0.000 0.000 0.216 132 A C 1.206 178.856 177.584 0.109 0.000 1.152 132 A CA 0.827 53.013 52.037 0.248 0.000 0.708 132 A CB -0.288 18.919 19.000 0.344 0.000 0.805 132 A HN 0.318 nan 8.150 nan 0.000 0.460 133 K N -1.001 119.421 120.400 0.038 0.000 3.125 133 K HA -0.121 4.199 4.320 0.000 0.000 0.268 133 K C -0.878 175.742 176.600 0.033 0.000 1.078 133 K CA 0.463 56.763 56.287 0.022 0.000 0.775 133 K CB -1.999 30.514 32.500 0.022 0.000 1.253 133 K HN 0.332 nan 8.250 nan 0.000 0.486 134 I N 1.182 121.772 120.570 0.033 0.000 2.433 134 I HA 0.344 4.514 4.170 0.000 0.000 0.292 134 I C -1.895 174.195 176.117 -0.045 0.000 1.001 134 I CA -2.524 58.795 61.300 0.031 0.000 1.119 134 I CB 1.448 39.521 38.000 0.121 0.000 1.289 134 I HN -0.049 nan 8.210 nan 0.000 0.438 135 P HA -0.030 nan 4.420 nan 0.000 0.265 135 P C 0.996 178.080 177.300 -0.361 0.000 1.187 135 P CA -0.138 62.767 63.100 -0.324 0.000 0.766 135 P CB 0.698 32.020 31.700 -0.630 0.000 0.820 136 L N 5.149 126.252 121.223 -0.200 0.000 2.021 136 L HA -0.257 4.083 4.340 0.000 0.000 0.215 136 L C 2.052 178.923 176.870 0.001 0.000 1.074 136 L CA 2.063 56.883 54.840 -0.032 0.000 0.760 136 L CB -1.629 40.466 42.059 0.059 0.000 0.889 136 L HN 0.517 nan 8.230 nan 0.000 0.433 137 Y N -1.986 118.385 120.300 0.119 0.000 2.333 137 Y HA -0.060 4.490 4.550 0.000 0.000 0.290 137 Y C 2.127 178.092 175.900 0.109 0.000 1.144 137 Y CA 0.926 59.088 58.100 0.103 0.000 1.228 137 Y CB -1.035 37.474 38.460 0.080 0.000 0.985 137 Y HN 0.020 nan 8.280 nan 0.000 0.542 138 K N 0.105 120.354 120.400 -0.253 0.000 2.103 138 K HA -0.139 4.181 4.320 0.000 0.000 0.204 138 K C 1.957 178.579 176.600 0.037 0.000 1.052 138 K CA 1.306 57.571 56.287 -0.038 0.000 0.945 138 K CB -0.852 31.592 32.500 -0.094 0.000 0.722 138 K HN 0.523 nan 8.250 nan 0.000 0.443 139 Y N 1.606 121.867 120.300 -0.065 0.000 2.220 139 Y HA -0.082 4.468 4.550 0.000 0.000 0.291 139 Y C 1.960 177.868 175.900 0.013 0.000 1.129 139 Y CA 1.166 59.260 58.100 -0.011 0.000 1.161 139 Y CB -0.174 38.278 38.460 -0.012 0.000 0.997 139 Y HN -0.118 nan 8.280 nan 0.000 0.522 140 L N -1.059 120.191 121.223 0.045 0.000 2.072 140 L HA -0.060 4.280 4.340 0.000 0.000 0.205 140 L C 2.270 179.112 176.870 -0.047 0.000 1.079 140 L CA 1.447 56.283 54.840 -0.007 0.000 0.752 140 L CB -0.696 41.430 42.059 0.112 0.000 0.906 140 L HN 0.375 nan 8.230 nan 0.000 0.436 141 G N -1.391 107.413 108.800 0.006 0.000 3.192 141 G HA2 0.457 4.417 3.960 0.000 0.000 0.239 141 G HA3 0.457 4.417 3.960 0.000 0.000 0.239 141 G C 0.590 175.469 174.900 -0.034 0.000 1.084 141 G CA 0.399 45.499 45.100 0.001 0.000 0.784 141 G HN 0.514 nan 8.290 nan 0.000 0.540 142 G N -0.227 108.552 108.800 -0.035 0.000 2.710 142 G HA2 -0.023 3.937 3.960 0.000 0.000 0.668 142 G HA3 -0.023 3.937 3.960 0.000 0.000 0.668 142 G C 0.533 175.447 174.900 0.025 0.000 1.320 142 G CA -0.017 45.075 45.100 -0.013 0.000 0.860 142 G HN 0.955 nan 8.290 nan 0.000 0.538 143 F N 0.309 120.296 119.950 0.061 0.000 2.202 143 F HA 0.027 4.554 4.527 0.000 0.000 0.301 143 F C 1.397 177.281 175.800 0.140 0.000 1.082 143 F CA 1.483 59.534 58.000 0.085 0.000 1.313 143 F CB -0.235 38.798 39.000 0.054 0.000 1.024 143 F HN 0.372 nan 8.300 nan 0.000 0.495 144 N N 0.864 118.970 118.700 -0.989 0.000 2.843 144 N HA 0.106 4.846 4.740 0.000 0.000 0.284 144 N C -1.325 174.227 175.510 0.070 0.000 1.274 144 N CA -0.061 52.666 53.050 -0.539 0.000 1.045 144 N CB -0.321 37.679 38.487 -0.811 0.000 1.370 144 N HN 0.173 nan 8.380 nan 0.000 0.525 145 S N 1.035 116.845 115.700 0.184 0.000 2.498 145 S HA 0.248 4.718 4.470 0.000 0.000 0.324 145 S C -0.468 174.324 174.600 0.320 0.000 1.071 145 S CA -0.573 57.757 58.200 0.216 0.000 1.113 145 S CB 0.255 63.611 63.200 0.259 0.000 0.976 145 S HN 0.561 nan 8.310 nan 0.000 0.462 146 Y N 0.085 120.394 120.300 0.015 0.000 2.922 146 Y HA 0.421 4.971 4.550 0.000 0.000 0.294 146 Y C -0.730 175.127 175.900 -0.071 0.000 0.979 146 Y CA -0.575 57.513 58.100 -0.022 0.000 1.228 146 Y CB -0.561 37.904 38.460 0.009 0.000 1.425 146 Y HN 0.263 nan 8.280 nan 0.000 0.588 147 V N 4.647 124.222 119.914 -0.565 0.000 2.406 147 V HA 0.284 4.404 4.120 0.000 0.000 0.272 147 V C 0.162 176.127 176.094 -0.216 0.000 1.043 147 V CA -0.426 61.590 62.300 -0.472 0.000 0.915 147 V CB 0.906 32.350 31.823 -0.632 0.000 0.988 147 V HN 0.207 nan 8.190 nan 0.000 0.466 148 M N 8.471 128.009 119.600 -0.103 0.000 2.180 148 M HA 0.379 4.859 4.480 0.000 0.000 0.358 148 M C -2.273 174.016 176.300 -0.019 0.000 1.233 148 M CA -3.063 52.237 55.300 -0.000 0.000 1.114 148 M CB 0.763 33.442 32.600 0.133 0.000 1.594 148 M HN 0.316 nan 8.290 nan 0.000 0.467 149 P HA 0.227 nan 4.420 nan 0.000 0.277 149 P C -0.631 176.682 177.300 0.023 0.000 1.240 149 P CA -0.435 62.650 63.100 -0.025 0.000 0.798 149 P CB 0.924 32.629 31.700 0.008 0.000 0.979 150 V N 4.729 124.594 119.914 -0.082 0.000 2.455 150 V HA 0.194 4.314 4.120 0.000 0.000 0.273 150 V C -1.648 174.453 176.094 0.012 0.000 1.045 150 V CA -1.482 60.801 62.300 -0.029 0.000 0.976 150 V CB 0.654 32.383 31.823 -0.156 0.000 0.993 150 V HN 0.597 nan 8.190 nan 0.000 0.475 151 P HA 0.320 nan 4.420 nan 0.000 0.285 151 P C -0.909 176.390 177.300 -0.002 0.000 1.259 151 P CA -0.498 62.644 63.100 0.070 0.000 0.794 151 P CB 0.983 32.785 31.700 0.168 0.000 0.940 152 M N 4.135 123.721 119.600 -0.023 0.000 2.055 152 M HA 0.373 4.853 4.480 0.000 0.000 0.347 152 M C 0.205 176.501 176.300 -0.006 0.000 1.123 152 M CA -0.009 55.265 55.300 -0.042 0.000 1.035 152 M CB 0.622 33.180 32.600 -0.069 0.000 1.484 152 M HN 0.159 nan 8.290 nan 0.000 0.428 153 M N 2.806 122.415 119.600 0.014 0.000 2.061 153 M HA 0.243 4.723 4.480 0.000 0.000 0.346 153 M C 0.057 176.387 176.300 0.051 0.000 1.112 153 M CA -0.577 54.741 55.300 0.030 0.000 1.021 153 M CB 0.762 33.354 32.600 -0.013 0.000 1.530 153 M HN 0.453 nan 8.290 nan 0.000 0.437 154 N N 3.523 122.260 118.700 0.061 0.000 2.549 154 N HA 0.109 4.849 4.740 0.000 0.000 0.267 154 N C 0.523 176.088 175.510 0.093 0.000 1.182 154 N CA -0.260 52.842 53.050 0.086 0.000 1.019 154 N CB 0.569 39.117 38.487 0.102 0.000 1.380 154 N HN 0.605 nan 8.380 nan 0.000 0.505 155 V N 1.002 120.989 119.914 0.123 0.000 3.471 155 V HA 0.382 4.502 4.120 0.000 0.000 0.258 155 V C 0.754 176.947 176.094 0.166 0.000 1.192 155 V CA 0.569 62.967 62.300 0.163 0.000 1.116 155 V CB -0.265 31.699 31.823 0.235 0.000 0.792 155 V HN 0.368 nan 8.190 nan 0.000 0.459 156 I N 2.012 122.681 120.570 0.165 0.000 2.439 156 I HA 0.412 4.582 4.170 0.000 0.000 0.285 156 I C -0.790 175.460 176.117 0.222 0.000 1.021 156 I CA -0.331 61.056 61.300 0.146 0.000 1.091 156 I CB 1.605 39.610 38.000 0.008 0.000 1.242 156 I HN 0.235 nan 8.210 nan 0.000 0.439 157 N N 3.601 122.400 118.700 0.165 0.000 2.498 157 N HA 0.685 5.425 4.740 0.000 0.000 0.287 157 N C -0.032 175.590 175.510 0.186 0.000 1.097 157 N CA -0.397 52.759 53.050 0.175 0.000 0.973 157 N CB 1.939 40.497 38.487 0.118 0.000 1.153 157 N HN 0.710 nan 8.380 nan 0.000 0.472 158 G N -0.681 108.253 108.800 0.223 0.000 3.022 158 G HA2 0.797 4.757 3.960 0.000 0.000 0.284 158 G HA3 0.797 4.757 3.960 0.000 0.000 0.284 158 G C -0.532 174.467 174.900 0.166 0.000 1.375 158 G CA -0.355 44.873 45.100 0.213 0.000 0.902 158 G HN 0.787 nan 8.290 nan 0.000 0.538 159 G N -1.112 107.778 108.800 0.150 0.000 2.661 159 G HA2 -0.064 3.896 3.960 0.000 0.000 0.685 159 G HA3 -0.064 3.896 3.960 0.000 0.000 0.685 159 G C 0.390 175.324 174.900 0.057 0.000 1.298 159 G CA 0.254 45.435 45.100 0.136 0.000 0.855 159 G HN 0.800 nan 8.290 nan 0.000 0.560 160 K N -0.547 119.842 120.400 -0.019 0.000 2.360 160 K HA 0.031 4.351 4.320 0.000 0.000 0.201 160 K C 1.634 178.046 176.600 -0.314 0.000 1.046 160 K CA 1.869 58.041 56.287 -0.193 0.000 0.945 160 K CB -0.127 32.187 32.500 -0.310 0.000 0.750 160 K HN 0.644 nan 8.250 nan 0.000 0.464 161 H N -1.814 117.285 119.070 0.049 0.000 2.652 161 H HA 0.310 4.866 4.556 0.001 0.000 0.274 161 H C 1.347 176.697 175.328 0.038 0.000 1.021 161 H CA 0.255 56.326 56.048 0.037 0.000 1.187 161 H CB 0.716 30.497 29.762 0.032 0.000 1.505 161 H HN 0.155 nan 8.280 nan 0.000 0.530 162 A N 0.146 123.036 122.820 0.116 0.000 1.929 162 A HA 0.267 4.587 4.320 0.000 0.000 0.216 162 A C 2.214 179.836 177.584 0.062 0.000 1.176 162 A CA 1.501 53.593 52.037 0.093 0.000 0.628 162 A CB -0.349 18.704 19.000 0.089 0.000 0.816 162 A HN 0.540 nan 8.150 nan 0.000 0.444 163 G N -0.940 107.883 108.800 0.037 0.000 2.481 163 G HA2 -0.231 3.729 3.960 0.000 0.000 0.200 163 G HA3 -0.231 3.729 3.960 0.000 0.000 0.200 163 G C 0.287 175.184 174.900 -0.006 0.000 1.012 163 G CA 0.468 45.579 45.100 0.018 0.000 0.676 163 G HN 0.973 nan 8.290 nan 0.000 0.488 164 N N 0.883 119.575 118.700 -0.012 0.000 2.514 164 N HA 0.545 5.285 4.740 0.000 0.000 0.299 164 N C -0.146 175.348 175.510 -0.027 0.000 1.292 164 N CA 0.089 53.117 53.050 -0.038 0.000 0.963 164 N CB 0.288 38.734 38.487 -0.068 0.000 1.124 164 N HN -0.090 nan 8.380 nan 0.000 0.580 165 D N -1.060 119.317 120.400 -0.037 0.000 2.463 165 D HA 0.250 4.890 4.640 0.000 0.000 0.224 165 D C -0.440 175.852 176.300 -0.014 0.000 1.174 165 D CA -0.107 53.878 54.000 -0.025 0.000 0.829 165 D CB -0.283 40.499 40.800 -0.030 0.000 0.993 165 D HN 0.336 nan 8.370 nan 0.000 0.497 166 L N 0.936 122.160 121.223 0.002 0.000 2.380 166 L HA 0.137 4.477 4.340 0.000 0.000 0.273 166 L C 1.317 178.231 176.870 0.074 0.000 1.138 166 L CA -0.233 54.634 54.840 0.044 0.000 0.832 166 L CB 1.239 43.347 42.059 0.082 0.000 1.124 166 L HN -0.152 nan 8.230 nan 0.000 0.454 167 D N 1.946 122.367 120.400 0.034 0.000 2.162 167 D HA 0.024 4.664 4.640 0.000 0.000 0.205 167 D C 0.536 176.882 176.300 0.077 0.000 0.964 167 D CA 0.832 54.798 54.000 -0.056 0.000 0.847 167 D CB 0.238 40.799 40.800 -0.399 0.000 0.988 167 D HN 0.163 nan 8.370 nan 0.000 0.480 168 L N 1.605 122.904 121.223 0.127 0.000 2.426 168 L HA 0.027 4.367 4.340 0.000 0.000 0.271 168 L C 1.715 178.681 176.870 0.160 0.000 1.169 168 L CA 0.605 55.539 54.840 0.156 0.000 0.836 168 L CB 0.739 42.764 42.059 -0.058 0.000 1.112 168 L HN -0.087 nan 8.230 nan 0.000 0.465 169 Q N 1.344 121.207 119.800 0.105 0.000 2.096 169 Q HA 0.030 4.370 4.340 0.000 0.000 0.197 169 Q C -0.438 175.602 176.000 0.066 0.000 0.964 169 Q CA 1.126 56.992 55.803 0.106 0.000 0.838 169 Q CB 0.446 29.245 28.738 0.101 0.000 0.906 169 Q HN 0.685 nan 8.270 nan 0.000 0.444 170 E N -0.438 119.709 120.200 -0.087 0.000 2.256 170 E HA 0.313 4.663 4.350 0.000 0.000 0.268 170 E C -1.661 174.767 176.600 -0.288 0.000 0.877 170 E CA -0.451 55.914 56.400 -0.058 0.000 0.757 170 E CB 1.632 31.327 29.700 -0.008 0.000 1.183 170 E HN 0.036 nan 8.360 nan 0.000 0.418 171 F N 2.943 122.888 119.950 -0.008 0.000 2.382 171 F HA 0.430 4.957 4.527 -0.000 0.000 0.361 171 F C 0.006 175.781 175.800 -0.042 0.000 1.109 171 F CA -0.482 57.482 58.000 -0.060 0.000 1.031 171 F CB 0.839 39.771 39.000 -0.115 0.000 1.234 171 F HN 0.201 nan 8.300 nan 0.000 0.445 172 M N 4.889 124.531 119.600 0.071 0.000 2.644 172 M HA 0.650 5.130 4.480 0.000 0.000 0.316 172 M C -0.510 175.873 176.300 0.139 0.000 1.200 172 M CA -0.972 54.376 55.300 0.080 0.000 0.944 172 M CB 2.647 35.268 32.600 0.035 0.000 1.691 172 M HN 0.439 nan 8.290 nan 0.000 0.471 173 I N -0.634 120.021 120.570 0.142 0.000 2.493 173 I HA 0.667 4.837 4.170 0.000 0.000 0.298 173 I C -1.302 174.865 176.117 0.084 0.000 0.998 173 I CA -0.809 60.617 61.300 0.211 0.000 1.137 173 I CB 1.797 39.921 38.000 0.207 0.000 1.310 173 I HN 0.711 nan 8.210 nan 0.000 0.445 174 M N 6.530 126.159 119.600 0.049 0.000 2.067 174 M HA 0.358 4.838 4.480 0.000 0.000 0.286 174 M C -2.560 173.723 176.300 -0.028 0.000 0.922 174 M CA -1.415 53.858 55.300 -0.046 0.000 0.937 174 M CB 2.523 35.022 32.600 -0.169 0.000 1.550 174 M HN 0.379 nan 8.290 nan 0.000 0.433 175 P HA 0.045 nan 4.420 nan 0.000 0.230 175 P C 0.884 178.251 177.300 0.110 0.000 1.791 175 P CA -0.072 63.033 63.100 0.009 0.000 1.020 175 P CB -0.392 31.270 31.700 -0.063 0.000 1.977 176 V N -0.484 119.474 119.914 0.072 0.000 2.720 176 V HA -0.026 4.094 4.120 0.000 0.000 0.256 176 V C 2.088 178.286 176.094 0.173 0.000 1.082 176 V CA 1.997 64.368 62.300 0.117 0.000 1.101 176 V CB -1.745 30.137 31.823 0.099 0.000 0.693 176 V HN 0.284 nan 8.190 nan 0.000 0.479 177 G N -0.215 108.657 108.800 0.120 0.000 2.985 177 G HA2 0.413 4.373 3.960 0.000 0.000 0.209 177 G HA3 0.413 4.373 3.960 0.000 0.000 0.209 177 G C 0.739 175.694 174.900 0.092 0.000 1.165 177 G CA 0.408 45.570 45.100 0.103 0.000 0.776 177 G HN 0.928 nan 8.290 nan 0.000 0.541 178 A N 0.176 123.046 122.820 0.082 0.000 2.406 178 A HA 0.482 4.802 4.320 0.000 0.000 0.243 178 A C 1.568 179.111 177.584 -0.069 0.000 1.082 178 A CA 0.812 52.787 52.037 -0.104 0.000 0.786 178 A CB 0.347 19.142 19.000 -0.342 0.000 1.029 178 A HN 0.438 nan 8.150 nan 0.000 0.495 179 T N -2.223 112.233 114.554 -0.164 0.000 3.054 179 T HA 0.418 4.768 4.350 0.000 0.000 0.255 179 T C 0.345 174.946 174.700 -0.166 0.000 1.035 179 T CA 0.539 62.603 62.100 -0.059 0.000 0.941 179 T CB -0.717 68.139 68.868 -0.021 0.000 1.026 179 T HN 1.623 nan 8.240 nan 0.000 0.533 180 S N -0.563 114.829 115.700 -0.513 0.000 2.587 180 S HA 0.555 5.025 4.470 0.000 0.000 0.269 180 S C 0.257 174.400 174.600 -0.762 0.000 1.154 180 S CA -0.920 57.006 58.200 -0.458 0.000 0.824 180 S CB 0.852 63.930 63.200 -0.202 0.000 1.118 180 S HN -0.111 nan 8.310 nan 0.000 0.462 181 I N 1.722 122.065 120.570 -0.377 0.000 2.439 181 I HA -0.059 4.111 4.170 0.000 0.000 0.251 181 I C 2.212 178.208 176.117 -0.203 0.000 1.139 181 I CA 1.330 62.493 61.300 -0.228 0.000 1.438 181 I CB -1.225 36.782 38.000 0.012 0.000 1.085 181 I HN 0.816 nan 8.210 nan 0.000 0.427 182 S N 0.258 115.857 115.700 -0.168 0.000 2.356 182 S HA -0.246 4.224 4.470 0.000 0.000 0.223 182 S C 1.874 176.372 174.600 -0.170 0.000 1.032 182 S CA 1.605 59.730 58.200 -0.126 0.000 1.005 182 S CB -0.212 62.935 63.200 -0.088 0.000 0.867 182 S HN 0.506 nan 8.310 nan 0.000 0.449 183 E N 1.073 121.136 120.200 -0.228 0.000 2.106 183 E HA -0.098 4.252 4.350 0.000 0.000 0.192 183 E C 2.125 178.545 176.600 -0.299 0.000 0.984 183 E CA 0.864 57.120 56.400 -0.240 0.000 0.806 183 E CB -0.240 29.314 29.700 -0.244 0.000 0.750 183 E HN 0.462 nan 8.360 nan 0.000 0.458 184 A N 0.496 123.094 122.820 -0.370 0.000 1.908 184 A HA -0.154 4.166 4.320 0.000 0.000 0.218 184 A C 2.391 179.817 177.584 -0.264 0.000 1.181 184 A CA 1.524 53.377 52.037 -0.307 0.000 0.627 184 A CB -0.701 18.141 19.000 -0.264 0.000 0.818 184 A HN 0.232 nan 8.150 nan 0.000 0.445 185 V N -0.070 119.692 119.914 -0.254 0.000 2.343 185 V HA -0.245 3.875 4.120 0.000 0.000 0.247 185 V C 2.649 178.600 176.094 -0.238 0.000 1.051 185 V CA 2.285 64.404 62.300 -0.302 0.000 1.036 185 V CB -0.799 30.888 31.823 -0.226 0.000 0.654 185 V HN 0.686 nan 8.190 nan 0.000 0.451 186 R N -0.318 120.073 120.500 -0.181 0.000 2.073 186 R HA -0.140 4.200 4.340 0.000 0.000 0.234 186 R C 2.350 178.563 176.300 -0.145 0.000 1.134 186 R CA 1.796 57.824 56.100 -0.120 0.000 0.952 186 R CB -0.249 29.998 30.300 -0.089 0.000 0.850 186 R HN 0.404 nan 8.270 nan 0.000 0.433 187 M N -0.391 119.030 119.600 -0.297 0.000 2.108 187 M HA -0.098 4.382 4.480 0.000 0.000 0.261 187 M C 2.325 178.511 176.300 -0.191 0.000 1.066 187 M CA 1.895 56.910 55.300 -0.474 0.000 1.107 187 M CB -0.489 31.674 32.600 -0.728 0.000 1.356 187 M HN 0.438 nan 8.290 nan 0.000 0.406 188 G N -0.705 107.985 108.800 -0.183 0.000 2.418 188 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 188 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 188 G C 1.613 176.475 174.900 -0.063 0.000 1.158 188 G CA 1.257 46.281 45.100 -0.126 0.000 0.771 188 G HN 0.470 nan 8.290 nan 0.000 0.545 189 S N 0.231 115.876 115.700 -0.091 0.000 2.368 189 S HA -0.095 4.375 4.470 0.000 0.000 0.225 189 S C 2.234 176.926 174.600 0.152 0.000 1.030 189 S CA 1.802 59.989 58.200 -0.021 0.000 0.999 189 S CB -0.304 62.908 63.200 0.021 0.000 0.844 189 S HN 0.574 nan 8.310 nan 0.000 0.459 190 E N 0.067 120.380 120.200 0.188 0.000 2.072 190 E HA -0.083 4.267 4.350 0.000 0.000 0.191 190 E C 2.153 178.909 176.600 0.260 0.000 0.985 190 E CA 1.364 57.931 56.400 0.278 0.000 0.801 190 E CB -0.184 29.705 29.700 0.314 0.000 0.750 190 E HN 0.387 nan 8.360 nan 0.000 0.452 191 V N 0.780 120.833 119.914 0.232 0.000 2.358 191 V HA -0.262 3.858 4.120 0.000 0.000 0.246 191 V C 2.054 178.266 176.094 0.197 0.000 1.047 191 V CA 1.760 64.190 62.300 0.217 0.000 1.035 191 V CB -0.560 31.389 31.823 0.210 0.000 0.658 191 V HN 0.306 nan 8.190 nan 0.000 0.452 192 Y N 1.088 121.408 120.300 0.034 0.000 2.165 192 Y HA -0.312 4.238 4.550 0.000 0.000 0.286 192 Y C 2.530 178.467 175.900 0.062 0.000 1.155 192 Y CA 2.299 60.409 58.100 0.017 0.000 1.164 192 Y CB -0.467 37.897 38.460 -0.160 0.000 0.978 192 Y HN 0.430 nan 8.280 nan 0.000 0.513 193 H N -1.928 117.273 119.070 0.219 0.000 2.428 193 H HA -0.104 4.452 4.556 0.000 0.000 0.296 193 H C 2.304 177.642 175.328 0.016 0.000 1.062 193 H CA 1.358 57.464 56.048 0.096 0.000 1.350 193 H CB -0.067 29.782 29.762 0.145 0.000 1.403 193 H HN 0.224 nan 8.280 nan 0.000 0.533 194 V N 0.668 120.670 119.914 0.147 0.000 2.358 194 V HA -0.213 3.907 4.120 0.000 0.000 0.246 194 V C 2.327 178.421 176.094 0.001 0.000 1.047 194 V CA 1.464 63.806 62.300 0.071 0.000 1.035 194 V CB -0.441 31.430 31.823 0.080 0.000 0.658 194 V HN 0.306 nan 8.190 nan 0.000 0.452 195 L N 0.634 121.854 121.223 -0.005 0.000 2.042 195 L HA -0.202 4.138 4.340 0.000 0.000 0.210 195 L C 2.411 179.129 176.870 -0.252 0.000 1.076 195 L CA 2.335 57.134 54.840 -0.068 0.000 0.749 195 L CB -0.837 41.231 42.059 0.015 0.000 0.893 195 L HN 0.273 nan 8.230 nan 0.000 0.432 196 K N -0.704 119.477 120.400 -0.364 0.000 2.063 196 K HA -0.208 4.113 4.320 0.000 0.000 0.208 196 K C 1.897 178.290 176.600 -0.345 0.000 1.048 196 K CA 1.760 57.658 56.287 -0.647 0.000 0.928 196 K CB -0.153 32.108 32.500 -0.399 0.000 0.713 196 K HN 0.470 nan 8.250 nan 0.000 0.442 197 N N 0.403 119.004 118.700 -0.165 0.000 2.216 197 N HA -0.116 4.624 4.740 0.000 0.000 0.183 197 N C 1.852 177.296 175.510 -0.110 0.000 1.017 197 N CA 0.951 53.937 53.050 -0.106 0.000 0.861 197 N CB -0.137 38.322 38.487 -0.048 0.000 0.986 197 N HN 0.018 nan 8.380 nan 0.000 0.428 198 V N 2.003 121.853 119.914 -0.107 0.000 2.343 198 V HA -0.168 3.952 4.120 0.000 0.000 0.247 198 V C 2.308 178.337 176.094 -0.108 0.000 1.051 198 V CA 1.182 63.425 62.300 -0.094 0.000 1.036 198 V CB -0.326 31.458 31.823 -0.065 0.000 0.654 198 V HN 0.211 nan 8.190 nan 0.000 0.451 199 I N -0.719 119.784 120.570 -0.112 0.000 2.226 199 I HA -0.268 3.902 4.170 0.000 0.000 0.245 199 I C 2.387 178.486 176.117 -0.030 0.000 1.100 199 I CA 1.544 62.840 61.300 -0.007 0.000 1.374 199 I CB -0.256 37.642 38.000 -0.171 0.000 1.057 199 I HN 0.287 nan 8.210 nan 0.000 0.413 200 L N 0.517 121.668 121.223 -0.118 0.000 2.017 200 L HA -0.224 4.116 4.340 0.000 0.000 0.208 200 L C 2.672 179.494 176.870 -0.081 0.000 1.073 200 L CA 1.592 56.379 54.840 -0.088 0.000 0.745 200 L CB -0.295 41.705 42.059 -0.098 0.000 0.894 200 L HN 0.231 nan 8.230 nan 0.000 0.432 201 E N -0.138 120.001 120.200 -0.103 0.000 2.150 201 E HA -0.255 4.095 4.350 0.000 0.000 0.193 201 E C 1.987 178.487 176.600 -0.166 0.000 0.985 201 E CA 1.129 57.462 56.400 -0.110 0.000 0.814 201 E CB -0.003 29.637 29.700 -0.100 0.000 0.752 201 E HN 0.462 nan 8.360 nan 0.000 0.466 202 K N -0.751 119.492 120.400 -0.262 0.000 2.242 202 K HA -0.027 4.293 4.320 0.000 0.000 0.200 202 K C 0.891 177.111 176.600 -0.633 0.000 1.050 202 K CA 0.520 56.504 56.287 -0.504 0.000 0.981 202 K CB 0.255 32.309 32.500 -0.743 0.000 0.795 202 K HN 0.044 nan 8.250 nan 0.000 0.477 203 Y N -0.434 119.823 120.300 -0.071 0.000 2.500 203 Y HA 0.346 4.896 4.550 -0.000 0.000 0.246 203 Y C 0.455 176.323 175.900 -0.054 0.000 1.146 203 Y CA 0.045 58.109 58.100 -0.061 0.000 1.230 203 Y CB 1.519 39.937 38.460 -0.070 0.000 1.214 203 Y HN 0.177 nan 8.280 nan 0.000 0.526 204 G N 1.223 110.047 108.800 0.039 0.000 2.619 204 G HA2 -0.201 3.759 3.960 0.000 0.000 0.686 204 G HA3 -0.201 3.759 3.960 0.000 0.000 0.686 204 G C 0.383 175.289 174.900 0.009 0.000 1.256 204 G CA -0.427 44.684 45.100 0.019 0.000 0.826 204 G HN 0.307 nan 8.290 nan 0.000 0.619 205 K N -0.500 119.901 120.400 0.002 0.000 2.555 205 K HA -0.015 4.305 4.320 0.000 0.000 0.193 205 K C 1.358 177.964 176.600 0.011 0.000 1.032 205 K CA 1.350 57.637 56.287 -0.000 0.000 1.004 205 K CB -0.028 32.473 32.500 0.001 0.000 0.804 205 K HN 0.545 nan 8.250 nan 0.000 0.496 206 N N 0.781 119.492 118.700 0.018 0.000 2.236 206 N HA 0.048 4.788 4.740 0.000 0.000 0.196 206 N C 0.711 176.236 175.510 0.025 0.000 1.114 206 N CA 0.275 53.340 53.050 0.024 0.000 0.859 206 N CB 0.697 39.198 38.487 0.023 0.000 0.982 206 N HN 0.245 nan 8.380 nan 0.000 0.493 207 A N 0.275 123.106 122.820 0.018 0.000 2.465 207 A HA 0.300 4.620 4.320 0.000 0.000 0.255 207 A C 1.127 178.705 177.584 -0.010 0.000 1.274 207 A CA -0.065 51.975 52.037 0.006 0.000 0.920 207 A CB -0.109 18.899 19.000 0.014 0.000 1.033 207 A HN 0.210 nan 8.150 nan 0.000 0.516 208 V N -2.785 117.131 119.914 0.004 0.000 3.214 208 V HA 0.273 4.393 4.120 0.000 0.000 0.330 208 V C -0.195 176.052 176.094 0.256 0.000 1.403 208 V CA -0.910 61.401 62.300 0.020 0.000 1.143 208 V CB -1.018 30.733 31.823 -0.120 0.000 1.098 208 V HN 0.292 nan 8.190 nan 0.000 0.463 209 N N 1.870 120.688 118.700 0.197 0.000 2.467 209 N HA 0.464 5.204 4.740 0.000 0.000 0.262 209 N C -0.086 175.557 175.510 0.221 0.000 1.234 209 N CA 0.304 53.465 53.050 0.185 0.000 0.952 209 N CB 2.343 40.897 38.487 0.112 0.000 1.158 209 N HN 0.493 nan 8.380 nan 0.000 0.463 210 V N -2.062 117.937 119.914 0.142 0.000 2.850 210 V HA 0.870 4.990 4.120 0.000 0.000 0.315 210 V C 0.806 176.928 176.094 0.045 0.000 1.064 210 V CA -0.785 61.554 62.300 0.064 0.000 0.979 210 V CB 1.106 32.922 31.823 -0.011 0.000 1.039 210 V HN 0.597 nan 8.190 nan 0.000 0.452 211 G N 0.692 109.507 108.800 0.024 0.000 2.525 211 G HA2 0.311 4.271 3.960 0.000 0.000 0.287 211 G HA3 0.311 4.271 3.960 0.000 0.000 0.287 211 G C 0.191 175.097 174.900 0.011 0.000 1.350 211 G CA 0.037 45.155 45.100 0.030 0.000 1.039 211 G HN 0.787 nan 8.290 nan 0.000 0.513 212 D N -0.275 120.127 120.400 0.005 0.000 2.190 212 D HA -0.092 4.548 4.640 0.000 0.000 0.200 212 D C 1.863 178.149 176.300 -0.024 0.000 0.992 212 D CA 1.216 55.206 54.000 -0.016 0.000 0.854 212 D CB 0.184 40.962 40.800 -0.037 0.000 0.936 212 D HN 0.636 nan 8.370 nan 0.000 0.462 213 E N -0.939 119.254 120.200 -0.012 0.000 2.444 213 E HA 0.305 4.655 4.350 0.000 0.000 0.191 213 E C 1.110 177.710 176.600 0.000 0.000 1.041 213 E CA 0.235 56.642 56.400 0.011 0.000 0.883 213 E CB 0.749 30.486 29.700 0.063 0.000 1.024 213 E HN 0.246 nan 8.360 nan 0.000 0.470 214 G N 1.199 109.980 108.800 -0.032 0.000 2.195 214 G HA2 -0.258 3.702 3.960 0.000 0.000 0.246 214 G HA3 -0.258 3.702 3.960 0.000 0.000 0.246 214 G C 0.601 175.412 174.900 -0.149 0.000 0.984 214 G CA -0.219 44.829 45.100 -0.086 0.000 0.633 214 G HN 0.492 nan 8.290 nan 0.000 0.525 215 G N -0.615 108.124 108.800 -0.101 0.000 2.580 215 G HA2 0.597 4.557 3.960 0.000 0.000 0.278 215 G HA3 0.597 4.557 3.960 0.000 0.000 0.278 215 G C -0.209 174.549 174.900 -0.236 0.000 1.212 215 G CA -0.615 44.404 45.100 -0.136 0.000 0.939 215 G HN 0.229 nan 8.290 nan 0.000 0.513 216 F N -0.742 119.269 119.950 0.102 0.000 2.408 216 F HA 0.585 5.112 4.527 0.000 0.000 0.325 216 F C 0.768 176.572 175.800 0.006 0.000 1.082 216 F CA -0.768 57.247 58.000 0.026 0.000 1.032 216 F CB 2.143 41.118 39.000 -0.042 0.000 1.259 216 F HN 0.475 nan 8.300 nan 0.000 0.503 217 A N 2.478 125.417 122.820 0.198 0.000 3.204 217 A HA 0.446 4.766 4.320 0.000 0.000 0.327 217 A C -2.620 174.949 177.584 -0.025 0.000 0.998 217 A CA -1.331 50.747 52.037 0.069 0.000 0.891 217 A CB -0.807 18.231 19.000 0.063 0.000 1.061 217 A HN 0.385 nan 8.150 nan 0.000 0.478 218 P HA 0.157 nan 4.420 nan 0.000 0.269 218 P C -2.682 174.404 177.300 -0.358 0.000 1.215 218 P CA -1.081 61.838 63.100 -0.302 0.000 0.780 218 P CB 0.317 31.805 31.700 -0.353 0.000 0.898 219 P HA 0.136 nan 4.420 nan 0.000 0.235 219 P C -0.389 176.718 177.300 -0.322 0.000 1.765 219 P CA 0.471 63.363 63.100 -0.347 0.000 1.034 219 P CB -0.261 31.259 31.700 -0.301 0.000 1.984 220 L N 2.018 123.089 121.223 -0.254 0.000 2.332 220 L HA 0.458 4.799 4.340 0.000 0.000 0.269 220 L C 1.596 178.396 176.870 -0.116 0.000 1.016 220 L CA -0.727 54.002 54.840 -0.186 0.000 0.809 220 L CB 1.806 43.733 42.059 -0.221 0.000 1.280 220 L HN 0.058 nan 8.230 nan 0.000 0.447 221 K N -1.463 118.888 120.400 -0.082 0.000 2.521 221 K HA 0.198 4.518 4.320 0.000 0.000 0.213 221 K C 0.042 176.625 176.600 -0.029 0.000 1.223 221 K CA -0.113 56.145 56.287 -0.048 0.000 1.013 221 K CB 0.970 33.452 32.500 -0.031 0.000 1.017 221 K HN 0.651 nan 8.250 nan 0.000 0.591 222 T N -2.420 112.112 114.554 -0.036 0.000 2.907 222 T HA 0.328 4.678 4.350 0.000 0.000 0.292 222 T C 0.640 175.330 174.700 -0.018 0.000 1.043 222 T CA -0.659 61.445 62.100 0.008 0.000 1.003 222 T CB 1.950 70.835 68.868 0.028 0.000 1.084 222 T HN -0.075 nan 8.240 nan 0.000 0.483 223 S N 0.453 116.208 115.700 0.091 0.000 2.382 223 S HA -0.083 4.387 4.470 0.000 0.000 0.228 223 S C 2.087 176.647 174.600 -0.067 0.000 1.027 223 S CA 0.963 59.233 58.200 0.117 0.000 0.991 223 S CB -0.341 63.027 63.200 0.281 0.000 0.823 223 S HN 0.688 nan 8.310 nan 0.000 0.469 224 R N 0.876 121.364 120.500 -0.021 0.000 2.120 224 R HA -0.045 4.295 4.340 0.000 0.000 0.234 224 R C 2.268 178.523 176.300 -0.075 0.000 1.123 224 R CA 1.167 57.261 56.100 -0.010 0.000 0.975 224 R CB -0.178 30.191 30.300 0.114 0.000 0.866 224 R HN 0.511 nan 8.270 nan 0.000 0.446 225 E N 0.265 120.411 120.200 -0.090 0.000 2.072 225 E HA -0.146 4.204 4.350 0.000 0.000 0.191 225 E C 2.014 178.486 176.600 -0.213 0.000 0.985 225 E CA 1.105 57.443 56.400 -0.103 0.000 0.801 225 E CB -0.034 29.616 29.700 -0.083 0.000 0.750 225 E HN 0.343 nan 8.360 nan 0.000 0.452 226 A N 0.930 123.519 122.820 -0.384 0.000 1.898 226 A HA -0.138 4.182 4.320 0.000 0.000 0.216 226 A C 2.144 179.395 177.584 -0.554 0.000 1.181 226 A CA 1.015 52.675 52.037 -0.627 0.000 0.620 226 A CB -0.559 17.613 19.000 -1.381 0.000 0.819 226 A HN 0.132 nan 8.150 nan 0.000 0.442 227 L N -0.582 120.315 121.223 -0.543 0.000 2.141 227 L HA -0.138 4.202 4.340 0.000 0.000 0.209 227 L C 1.852 178.463 176.870 -0.432 0.000 1.094 227 L CA 1.052 55.490 54.840 -0.670 0.000 0.763 227 L CB -0.463 40.901 42.059 -1.158 0.000 0.908 227 L HN 0.268 nan 8.230 nan 0.000 0.437 228 D N -0.123 120.150 120.400 -0.211 0.000 2.144 228 D HA -0.148 4.492 4.640 0.000 0.000 0.200 228 D C 2.046 178.331 176.300 -0.025 0.000 0.978 228 D CA 0.901 54.906 54.000 0.008 0.000 0.833 228 D CB -0.009 40.822 40.800 0.053 0.000 0.961 228 D HN 0.113 nan 8.370 nan 0.000 0.470 229 L N 0.629 121.795 121.223 -0.095 0.000 2.046 229 L HA -0.075 4.265 4.340 0.000 0.000 0.208 229 L C 2.097 178.927 176.870 -0.066 0.000 1.077 229 L CA 1.365 56.165 54.840 -0.066 0.000 0.747 229 L CB -0.569 41.439 42.059 -0.085 0.000 0.896 229 L HN 0.015 nan 8.230 nan 0.000 0.432 230 L N -1.223 119.902 121.223 -0.163 0.000 2.046 230 L HA -0.214 4.126 4.340 0.000 0.000 0.208 230 L C 2.349 179.251 176.870 0.053 0.000 1.077 230 L CA 1.803 56.553 54.840 -0.149 0.000 0.747 230 L CB -1.023 40.723 42.059 -0.523 0.000 0.896 230 L HN 0.290 nan 8.230 nan 0.000 0.432 231 T N -0.981 113.639 114.554 0.110 0.000 2.720 231 T HA -0.264 4.086 4.350 0.000 0.000 0.268 231 T C 1.752 176.559 174.700 0.179 0.000 1.037 231 T CA 1.646 63.930 62.100 0.307 0.000 1.144 231 T CB -0.153 68.915 68.868 0.333 0.000 0.864 231 T HN 0.380 nan 8.240 nan 0.000 0.444 232 E N 0.658 120.920 120.200 0.103 0.000 2.051 232 E HA -0.138 4.212 4.350 0.000 0.000 0.192 232 E C 2.304 178.941 176.600 0.063 0.000 0.991 232 E CA 1.349 57.789 56.400 0.066 0.000 0.799 232 E CB -0.045 29.675 29.700 0.033 0.000 0.748 232 E HN 0.377 nan 8.360 nan 0.000 0.449 233 S N -0.066 115.674 115.700 0.067 0.000 2.368 233 S HA -0.117 4.353 4.470 0.000 0.000 0.224 233 S C 2.054 176.722 174.600 0.113 0.000 1.029 233 S CA 1.046 59.290 58.200 0.074 0.000 0.988 233 S CB -0.128 63.113 63.200 0.069 0.000 0.838 233 S HN 0.141 nan 8.310 nan 0.000 0.462 234 V N 2.052 122.065 119.914 0.165 0.000 2.295 234 V HA -0.198 3.922 4.120 0.000 0.000 0.246 234 V C 2.315 178.483 176.094 0.123 0.000 1.049 234 V CA 1.670 64.089 62.300 0.198 0.000 1.024 234 V CB -0.548 31.442 31.823 0.278 0.000 0.648 234 V HN 0.408 nan 8.190 nan 0.000 0.447 235 K N 0.052 120.512 120.400 0.100 0.000 2.032 235 K HA -0.244 4.076 4.320 0.000 0.000 0.209 235 K C 2.279 178.880 176.600 0.001 0.000 1.048 235 K CA 1.833 58.148 56.287 0.047 0.000 0.927 235 K CB -0.238 32.294 32.500 0.053 0.000 0.712 235 K HN 0.336 nan 8.250 nan 0.000 0.441 236 K N 0.598 121.006 120.400 0.013 0.000 2.211 236 K HA -0.076 4.244 4.320 0.000 0.000 0.203 236 K C 1.865 178.443 176.600 -0.036 0.000 1.050 236 K CA 1.071 57.352 56.287 -0.010 0.000 0.945 236 K CB 0.005 32.508 32.500 0.004 0.000 0.732 236 K HN 0.134 nan 8.250 nan 0.000 0.451 237 A N 0.170 122.978 122.820 -0.019 0.000 2.066 237 A HA 0.117 4.437 4.320 0.000 0.000 0.218 237 A C 1.483 178.841 177.584 -0.377 0.000 1.157 237 A CA 1.122 53.126 52.037 -0.055 0.000 0.670 237 A CB -0.475 18.611 19.000 0.143 0.000 0.804 237 A HN 0.560 nan 8.150 nan 0.000 0.453 238 G N -2.997 105.599 108.800 -0.340 0.000 2.131 238 G HA2 -0.248 3.712 3.960 0.000 0.000 0.223 238 G HA3 -0.248 3.712 3.960 0.000 0.000 0.223 238 G C 0.065 174.609 174.900 -0.593 0.000 0.990 238 G CA 0.391 45.208 45.100 -0.471 0.000 0.671 238 G HN 0.515 nan 8.290 nan 0.000 0.521 239 Y N 0.194 120.514 120.300 0.034 0.000 2.734 239 Y HA 0.386 4.936 4.550 0.000 0.000 0.278 239 Y C 1.623 177.536 175.900 0.022 0.000 1.108 239 Y CA -0.358 57.758 58.100 0.027 0.000 1.211 239 Y CB 0.157 38.636 38.460 0.031 0.000 1.182 239 Y HN 0.459 nan 8.280 nan 0.000 0.547 240 E N 0.781 121.036 120.200 0.092 0.000 2.130 240 E HA -0.229 4.121 4.350 0.000 0.000 0.196 240 E C 0.603 177.227 176.600 0.040 0.000 0.998 240 E CA 1.847 58.284 56.400 0.061 0.000 0.806 240 E CB 0.194 29.915 29.700 0.035 0.000 0.738 240 E HN 0.410 nan 8.360 nan 0.000 0.459 241 D N -0.447 119.986 120.400 0.055 0.000 2.340 241 D HA -0.020 4.620 4.640 0.000 0.000 0.220 241 D C 0.708 177.040 176.300 0.053 0.000 1.039 241 D CA 0.466 54.491 54.000 0.041 0.000 0.866 241 D CB 0.350 41.173 40.800 0.038 0.000 0.913 241 D HN 0.233 nan 8.370 nan 0.000 0.523 242 E N -0.598 119.655 120.200 0.088 0.000 2.539 242 E HA 0.134 4.484 4.350 0.000 0.000 0.215 242 E C -0.120 176.504 176.600 0.041 0.000 0.965 242 E CA 0.055 56.500 56.400 0.074 0.000 1.019 242 E CB 1.541 31.298 29.700 0.094 0.000 1.059 242 E HN -0.098 nan 8.360 nan 0.000 0.496 243 V N 1.947 121.880 119.914 0.033 0.000 2.495 243 V HA 0.466 4.586 4.120 0.000 0.000 0.298 243 V C -0.045 175.956 176.094 -0.154 0.000 1.031 243 V CA -0.970 61.326 62.300 -0.008 0.000 0.871 243 V CB 1.489 33.360 31.823 0.080 0.000 0.988 243 V HN 0.039 nan 8.190 nan 0.000 0.432 244 V N 1.448 121.257 119.914 -0.174 0.000 3.166 244 V HA 0.772 4.893 4.120 0.000 0.000 0.317 244 V C -0.964 175.004 176.094 -0.210 0.000 1.136 244 V CA -0.848 61.247 62.300 -0.341 0.000 1.035 244 V CB 2.151 33.879 31.823 -0.159 0.000 1.110 244 V HN 0.477 nan 8.190 nan 0.000 0.450 245 F N 0.226 120.187 119.950 0.019 0.000 2.507 245 F HA 0.944 5.471 4.527 0.000 0.000 0.327 245 F C 0.487 176.266 175.800 -0.035 0.000 1.068 245 F CA -0.896 57.107 58.000 0.006 0.000 0.965 245 F CB 1.685 40.708 39.000 0.038 0.000 1.192 245 F HN 0.951 nan 8.300 nan 0.000 0.476 246 A N 2.578 125.494 122.820 0.160 0.000 2.449 246 A HA 0.881 5.201 4.320 0.000 0.000 0.302 246 A C -1.543 176.020 177.584 -0.034 0.000 1.048 246 A CA -0.623 51.425 52.037 0.018 0.000 0.708 246 A CB 1.313 20.285 19.000 -0.047 0.000 1.274 246 A HN 0.729 nan 8.150 nan 0.000 0.410 247 L N 1.018 122.180 121.223 -0.102 0.000 2.341 247 L HA 0.582 4.922 4.340 0.000 0.000 0.267 247 L C -1.053 175.704 176.870 -0.189 0.000 1.009 247 L CA -0.839 53.871 54.840 -0.216 0.000 0.819 247 L CB 2.291 44.193 42.059 -0.262 0.000 1.323 247 L HN 0.728 nan 8.230 nan 0.000 0.425 248 D N 0.882 121.158 120.400 -0.206 0.000 2.446 248 D HA 0.444 5.084 4.640 0.000 0.000 0.251 248 D C 0.443 176.678 176.300 -0.108 0.000 1.137 248 D CA -0.345 53.582 54.000 -0.122 0.000 0.890 248 D CB 1.984 42.749 40.800 -0.058 0.000 1.071 248 D HN 0.568 nan 8.370 nan 0.000 0.528 249 A N 3.476 126.246 122.820 -0.084 0.000 1.930 249 A HA 0.307 4.627 4.320 0.000 0.000 0.217 249 A C 1.588 179.255 177.584 0.138 0.000 1.175 249 A CA 1.065 53.147 52.037 0.074 0.000 0.627 249 A CB -0.581 18.487 19.000 0.113 0.000 0.815 249 A HN 1.421 nan 8.150 nan 0.000 0.443 250 A N -1.775 121.054 122.820 0.017 0.000 2.640 250 A HA -0.032 4.288 4.320 0.000 0.000 0.300 250 A C 1.566 179.085 177.584 -0.108 0.000 1.499 250 A CA 1.236 53.274 52.037 0.003 0.000 0.759 250 A CB -2.054 16.979 19.000 0.055 0.000 1.048 250 A HN 1.962 nan 8.150 nan 0.000 0.450 251 A N -0.280 122.394 122.820 -0.243 0.000 2.032 251 A HA -0.011 4.309 4.320 0.000 0.000 0.221 251 A C 2.371 179.648 177.584 -0.511 0.000 1.165 251 A CA 2.315 53.898 52.037 -0.757 0.000 0.645 251 A CB -0.692 18.105 19.000 -0.337 0.000 0.807 251 A HN 1.417 nan 8.150 nan 0.000 0.453 252 S N -0.142 115.481 115.700 -0.128 0.000 2.419 252 S HA -0.133 4.337 4.470 0.000 0.000 0.235 252 S C 1.746 176.348 174.600 0.003 0.000 1.019 252 S CA 1.295 59.509 58.200 0.022 0.000 0.982 252 S CB -0.241 62.993 63.200 0.057 0.000 0.789 252 S HN 0.625 nan 8.310 nan 0.000 0.490 253 E N 1.017 121.181 120.200 -0.060 0.000 2.204 253 E HA -0.077 4.273 4.350 0.000 0.000 0.194 253 E C 1.101 177.790 176.600 0.150 0.000 0.989 253 E CA 0.754 57.188 56.400 0.057 0.000 0.824 253 E CB -0.207 29.568 29.700 0.124 0.000 0.756 253 E HN 0.842 nan 8.360 nan 0.000 0.477 254 F N -2.006 118.090 119.950 0.243 0.000 2.735 254 F HA 0.315 4.843 4.527 0.000 0.000 0.304 254 F C 0.010 176.025 175.800 0.359 0.000 1.119 254 F CA -1.380 56.772 58.000 0.253 0.000 1.280 254 F CB -0.572 38.572 39.000 0.239 0.000 0.994 254 F HN -0.249 nan 8.300 nan 0.000 0.520 255 Y N 2.761 123.112 120.300 0.086 0.000 2.330 255 Y HA 0.655 5.206 4.550 0.000 0.000 0.336 255 Y C -0.618 175.281 175.900 -0.002 0.000 1.036 255 Y CA -1.387 56.680 58.100 -0.055 0.000 1.125 255 Y CB 1.018 39.312 38.460 -0.276 0.000 1.194 255 Y HN 0.192 nan 8.280 nan 0.000 0.469 256 K N 4.515 124.530 120.400 -0.642 0.000 2.571 256 K HA 0.267 4.587 4.320 0.000 0.000 0.252 256 K C -1.600 174.755 176.600 -0.408 0.000 0.956 256 K CA -0.505 55.529 56.287 -0.421 0.000 0.822 256 K CB 0.909 33.322 32.500 -0.144 0.000 1.286 256 K HN 0.689 nan 8.250 nan 0.000 0.439 257 D N 3.614 123.798 120.400 -0.360 0.000 2.735 257 D HA -0.191 4.449 4.640 0.000 0.000 0.235 257 D C 0.735 176.948 176.300 -0.146 0.000 1.175 257 D CA 2.229 56.129 54.000 -0.168 0.000 0.683 257 D CB -1.223 39.560 40.800 -0.027 0.000 1.008 257 D HN 1.086 nan 8.370 nan 0.000 0.416 258 G N -1.483 107.082 108.800 -0.391 0.000 2.179 258 G HA2 -0.347 3.613 3.960 0.000 0.000 0.260 258 G HA3 -0.347 3.613 3.960 0.000 0.000 0.260 258 G C -0.004 174.532 174.900 -0.606 0.000 0.977 258 G CA 0.556 45.463 45.100 -0.322 0.000 0.641 258 G HN 0.503 nan 8.290 nan 0.000 0.533 259 Y N -1.376 118.643 120.300 -0.468 0.000 2.581 259 Y HA 0.685 5.235 4.550 0.001 0.000 0.345 259 Y C -0.330 175.353 175.900 -0.361 0.000 1.036 259 Y CA -1.483 56.427 58.100 -0.316 0.000 1.042 259 Y CB 1.312 39.564 38.460 -0.347 0.000 1.289 259 Y HN 0.070 nan 8.280 nan 0.000 0.471 260 Y N 1.033 121.458 120.300 0.209 0.000 2.335 260 Y HA 0.357 4.907 4.550 -0.000 0.000 0.339 260 Y C -1.070 174.876 175.900 0.078 0.000 0.987 260 Y CA -0.979 57.340 58.100 0.365 0.000 1.140 260 Y CB 0.585 39.320 38.460 0.458 0.000 1.173 260 Y HN 0.424 nan 8.280 nan 0.000 0.486 261 Y N 2.861 123.374 120.300 0.356 0.000 2.650 261 Y HA 0.441 4.991 4.550 -0.000 0.000 0.343 261 Y C -0.345 175.530 175.900 -0.041 0.000 1.078 261 Y CA -0.801 57.374 58.100 0.125 0.000 1.356 261 Y CB 0.305 38.817 38.460 0.088 0.000 1.204 261 Y HN 0.238 nan 8.280 nan 0.000 0.508 262 V N 2.620 122.469 119.914 -0.108 0.000 2.448 262 V HA 0.204 4.325 4.120 0.000 0.000 0.295 262 V C 0.027 175.998 176.094 -0.206 0.000 1.025 262 V CA -1.504 60.594 62.300 -0.336 0.000 0.859 262 V CB 1.484 32.908 31.823 -0.666 0.000 0.988 262 V HN 0.769 nan 8.190 nan 0.000 0.431 263 E N 3.416 123.530 120.200 -0.143 0.000 2.228 263 E HA -0.268 4.082 4.350 0.000 0.000 0.213 263 E C 1.174 177.756 176.600 -0.030 0.000 1.282 263 E CA 0.552 56.916 56.400 -0.060 0.000 0.707 263 E CB -1.217 28.467 29.700 -0.027 0.000 1.150 263 E HN 1.509 nan 8.360 nan 0.000 0.362 264 G N 0.151 108.947 108.800 -0.007 0.000 2.168 264 G HA2 -0.374 3.586 3.960 0.000 0.000 0.257 264 G HA3 -0.374 3.586 3.960 0.000 0.000 0.257 264 G C 0.039 174.944 174.900 0.007 0.000 0.997 264 G CA 1.078 46.188 45.100 0.018 0.000 0.708 264 G HN 0.334 nan 8.290 nan 0.000 0.520 265 K N -0.559 119.825 120.400 -0.026 0.000 2.385 265 K HA 0.535 4.856 4.320 0.000 0.000 0.248 265 K C -0.375 176.134 176.600 -0.151 0.000 0.955 265 K CA -0.982 55.264 56.287 -0.067 0.000 0.816 265 K CB 1.915 34.376 32.500 -0.066 0.000 1.250 265 K HN 0.070 nan 8.250 nan 0.000 0.434 266 K N 2.655 122.923 120.400 -0.220 0.000 2.281 266 K HA 0.376 4.696 4.320 0.000 0.000 0.272 266 K C -0.709 175.830 176.600 -0.102 0.000 1.048 266 K CA -0.312 55.739 56.287 -0.393 0.000 0.898 266 K CB 0.598 32.761 32.500 -0.562 0.000 1.128 266 K HN 0.308 nan 8.250 nan 0.000 0.460 267 L N 2.230 123.469 121.223 0.027 0.000 2.334 267 L HA 0.411 4.751 4.340 0.000 0.000 0.273 267 L C 0.829 177.890 176.870 0.318 0.000 1.013 267 L CA -0.958 53.977 54.840 0.158 0.000 0.816 267 L CB 1.810 43.910 42.059 0.068 0.000 1.278 267 L HN 0.666 nan 8.230 nan 0.000 0.431 268 T N -2.301 112.395 114.554 0.237 0.000 2.824 268 T HA 0.202 4.552 4.350 0.000 0.000 0.277 268 T C 1.081 175.926 174.700 0.241 0.000 0.975 268 T CA -0.554 61.630 62.100 0.139 0.000 0.966 268 T CB 1.385 70.289 68.868 0.060 0.000 1.054 268 T HN 0.681 nan 8.240 nan 0.000 0.533 269 R N 0.260 120.878 120.500 0.197 0.000 2.083 269 R HA -0.181 4.159 4.340 0.000 0.000 0.237 269 R C 2.169 178.510 176.300 0.069 0.000 1.137 269 R CA 2.124 58.300 56.100 0.126 0.000 0.951 269 R CB -0.602 29.613 30.300 -0.142 0.000 0.851 269 R HN 0.829 nan 8.270 nan 0.000 0.434 270 E N 0.798 121.021 120.200 0.039 0.000 2.085 270 E HA -0.192 4.158 4.350 0.000 0.000 0.194 270 E C 1.669 178.324 176.600 0.091 0.000 0.994 270 E CA 1.934 58.366 56.400 0.054 0.000 0.801 270 E CB -0.031 29.690 29.700 0.036 0.000 0.743 270 E HN 0.494 nan 8.360 nan 0.000 0.453 271 E N -0.601 119.654 120.200 0.092 0.000 2.106 271 E HA -0.147 4.203 4.350 0.000 0.000 0.192 271 E C 1.951 178.591 176.600 0.066 0.000 0.984 271 E CA 0.907 57.356 56.400 0.082 0.000 0.806 271 E CB -0.136 29.611 29.700 0.079 0.000 0.750 271 E HN 0.205 nan 8.360 nan 0.000 0.458 272 L N 0.818 122.073 121.223 0.055 0.000 2.093 272 L HA -0.102 4.238 4.340 0.000 0.000 0.208 272 L C 2.033 178.871 176.870 -0.054 0.000 1.085 272 L CA 1.096 55.869 54.840 -0.111 0.000 0.755 272 L CB -0.299 41.644 42.059 -0.194 0.000 0.904 272 L HN 0.137 nan 8.230 nan 0.000 0.435 273 L N -0.418 120.936 121.223 0.220 0.000 2.046 273 L HA -0.194 4.146 4.340 0.000 0.000 0.208 273 L C 2.022 179.015 176.870 0.205 0.000 1.077 273 L CA 1.846 56.889 54.840 0.339 0.000 0.747 273 L CB -1.081 41.180 42.059 0.337 0.000 0.896 273 L HN 0.321 nan 8.230 nan 0.000 0.432 274 D N -1.910 118.573 120.400 0.139 0.000 2.178 274 D HA -0.229 4.411 4.640 0.000 0.000 0.202 274 D C 1.983 178.344 176.300 0.102 0.000 0.974 274 D CA 1.177 55.242 54.000 0.107 0.000 0.841 274 D CB -0.160 40.691 40.800 0.085 0.000 0.953 274 D HN 0.482 nan 8.370 nan 0.000 0.478 275 Y N 0.677 120.933 120.300 -0.073 0.000 2.145 275 Y HA -0.315 4.235 4.550 -0.000 0.000 0.286 275 Y C 1.956 177.806 175.900 -0.083 0.000 1.145 275 Y CA 1.588 59.608 58.100 -0.133 0.000 1.148 275 Y CB -0.460 37.825 38.460 -0.291 0.000 0.981 275 Y HN -0.098 nan 8.280 nan 0.000 0.507 276 Y N 0.737 121.083 120.300 0.077 0.000 2.200 276 Y HA -0.167 4.384 4.550 0.001 0.000 0.290 276 Y C 2.384 178.251 175.900 -0.054 0.000 1.137 276 Y CA 1.535 59.606 58.100 -0.048 0.000 1.163 276 Y CB -0.734 37.695 38.460 -0.051 0.000 0.988 276 Y HN 0.079 nan 8.280 nan 0.000 0.518 277 K N -0.152 120.335 120.400 0.147 0.000 2.063 277 K HA -0.199 4.121 4.320 0.000 0.000 0.208 277 K C 2.389 179.012 176.600 0.039 0.000 1.048 277 K CA 1.348 57.685 56.287 0.083 0.000 0.928 277 K CB -0.444 32.101 32.500 0.075 0.000 0.713 277 K HN 0.278 nan 8.250 nan 0.000 0.442 278 A N 1.458 124.281 122.820 0.005 0.000 1.902 278 A HA -0.137 4.183 4.320 0.000 0.000 0.217 278 A C 2.146 179.722 177.584 -0.014 0.000 1.181 278 A CA 1.256 53.280 52.037 -0.021 0.000 0.623 278 A CB -0.645 18.328 19.000 -0.045 0.000 0.818 278 A HN 0.159 nan 8.150 nan 0.000 0.443 279 L N -0.539 120.671 121.223 -0.021 0.000 2.046 279 L HA -0.163 4.177 4.340 0.000 0.000 0.208 279 L C 2.483 179.466 176.870 0.188 0.000 1.077 279 L CA 1.129 56.038 54.840 0.115 0.000 0.747 279 L CB -0.565 41.517 42.059 0.038 0.000 0.896 279 L HN 0.248 nan 8.230 nan 0.000 0.432 280 V N -0.442 119.539 119.914 0.111 0.000 2.515 280 V HA -0.251 3.869 4.120 0.000 0.000 0.250 280 V C 1.872 178.003 176.094 0.061 0.000 1.058 280 V CA 1.626 63.987 62.300 0.101 0.000 1.064 280 V CB -0.488 31.373 31.823 0.064 0.000 0.675 280 V HN 0.421 nan 8.190 nan 0.000 0.461 281 D N -0.236 120.179 120.400 0.025 0.000 2.277 281 D HA -0.073 4.567 4.640 0.000 0.000 0.208 281 D C 2.086 178.345 176.300 -0.068 0.000 0.962 281 D CA 0.805 54.798 54.000 -0.013 0.000 0.865 281 D CB 0.120 40.909 40.800 -0.017 0.000 0.939 281 D HN 0.577 nan 8.370 nan 0.000 0.510 282 E N -1.276 118.850 120.200 -0.124 0.000 2.364 282 E HA 0.044 4.395 4.350 0.000 0.000 0.196 282 E C -0.205 176.048 176.600 -0.578 0.000 0.990 282 E CA 0.258 56.428 56.400 -0.384 0.000 0.886 282 E CB 0.603 29.974 29.700 -0.548 0.000 0.866 282 E HN 0.237 nan 8.360 nan 0.000 0.493 283 Y N -0.328 120.021 120.300 0.082 0.000 2.576 283 Y HA 0.281 4.831 4.550 -0.000 0.000 0.346 283 Y C -2.250 173.702 175.900 0.087 0.000 1.018 283 Y CA -2.956 55.231 58.100 0.145 0.000 1.050 283 Y CB 1.245 39.879 38.460 0.289 0.000 1.280 283 Y HN -0.194 nan 8.280 nan 0.000 0.474 284 P HA 0.170 nan 4.420 nan 0.000 0.225 284 P C -0.528 176.783 177.300 0.018 0.000 1.768 284 P CA 0.541 63.628 63.100 -0.022 0.000 0.943 284 P CB -0.536 31.035 31.700 -0.215 0.000 1.936 285 I N 1.673 122.338 120.570 0.158 0.000 2.379 285 I HA 0.001 4.171 4.170 0.000 0.000 0.290 285 I C 1.782 177.949 176.117 0.084 0.000 1.063 285 I CA -0.306 61.091 61.300 0.161 0.000 1.351 285 I CB 1.534 39.637 38.000 0.172 0.000 1.410 285 I HN -0.017 nan 8.210 nan 0.000 0.505 286 V N 1.776 121.730 119.914 0.068 0.000 3.660 286 V HA 0.276 4.396 4.120 0.000 0.000 0.276 286 V C 0.527 176.680 176.094 0.098 0.000 1.317 286 V CA 0.136 62.496 62.300 0.100 0.000 1.097 286 V CB 0.324 32.243 31.823 0.160 0.000 0.863 286 V HN 0.643 nan 8.190 nan 0.000 0.438 287 S N -0.255 115.462 115.700 0.028 0.000 2.543 287 S HA 0.757 5.227 4.470 0.000 0.000 0.273 287 S C -1.358 173.201 174.600 -0.068 0.000 1.152 287 S CA -0.560 57.638 58.200 -0.003 0.000 0.910 287 S CB 1.748 64.942 63.200 -0.009 0.000 1.105 287 S HN 0.329 nan 8.310 nan 0.000 0.465 288 I N 3.172 123.669 120.570 -0.122 0.000 2.478 288 I HA 0.403 4.573 4.170 0.000 0.000 0.287 288 I C -0.277 175.714 176.117 -0.211 0.000 1.042 288 I CA -0.486 60.679 61.300 -0.224 0.000 1.067 288 I CB 1.955 39.716 38.000 -0.399 0.000 1.233 288 I HN 0.636 nan 8.210 nan 0.000 0.431 289 E N 5.962 126.059 120.200 -0.173 0.000 2.216 289 E HA 0.138 4.488 4.350 0.000 0.000 0.279 289 E C -0.815 175.700 176.600 -0.142 0.000 0.997 289 E CA -0.434 55.904 56.400 -0.104 0.000 0.817 289 E CB 0.838 30.506 29.700 -0.054 0.000 1.096 289 E HN 0.478 nan 8.360 nan 0.000 0.393 290 D N 4.603 124.969 120.400 -0.056 0.000 2.802 290 D HA -0.148 4.492 4.640 0.000 0.000 0.229 290 D C -1.802 174.297 176.300 -0.334 0.000 1.203 290 D CA 0.381 54.363 54.000 -0.030 0.000 0.712 290 D CB -0.365 40.445 40.800 0.017 0.000 0.973 290 D HN 0.481 nan 8.370 nan 0.000 0.407 291 P HA -0.118 nan 4.420 nan 0.000 0.221 291 P C 0.385 177.020 177.300 -1.108 0.000 1.150 291 P CA 1.013 63.451 63.100 -1.104 0.000 0.800 291 P CB 0.280 31.023 31.700 -1.594 0.000 0.787 292 F N -1.247 118.372 119.950 -0.551 0.000 2.654 292 F HA 0.338 4.865 4.527 -0.000 0.000 0.334 292 F C 1.113 176.880 175.800 -0.055 0.000 1.078 292 F CA -1.445 56.374 58.000 -0.302 0.000 0.986 292 F CB -0.242 38.525 39.000 -0.389 0.000 1.362 292 F HN -0.166 nan 8.300 nan 0.000 0.498 293 H N -0.906 118.295 119.070 0.219 0.000 2.852 293 H HA 0.142 4.698 4.556 -0.000 0.000 0.362 293 H C 0.929 176.279 175.328 0.037 0.000 1.122 293 H CA 0.044 56.086 56.048 -0.010 0.000 1.419 293 H CB 0.151 29.678 29.762 -0.392 0.000 1.401 293 H HN 0.735 nan 8.280 nan 0.000 0.609 294 E N 0.711 121.006 120.200 0.158 0.000 2.448 294 E HA -0.226 4.124 4.350 0.000 0.000 0.203 294 E C 0.217 176.779 176.600 -0.063 0.000 1.046 294 E CA 1.289 57.686 56.400 -0.005 0.000 0.871 294 E CB -0.102 29.612 29.700 0.024 0.000 0.790 294 E HN 0.730 nan 8.360 nan 0.000 0.545 295 E N 0.633 120.921 120.200 0.147 0.000 2.601 295 E HA 0.015 4.365 4.350 0.000 0.000 0.219 295 E C -0.288 176.337 176.600 0.043 0.000 0.964 295 E CA 0.018 56.509 56.400 0.153 0.000 1.050 295 E CB 0.435 30.329 29.700 0.323 0.000 1.068 295 E HN 0.119 nan 8.360 nan 0.000 0.496 296 D N 0.357 120.533 120.400 -0.372 0.000 2.688 296 D HA 0.064 4.704 4.640 0.000 0.000 0.228 296 D C 0.640 176.929 176.300 -0.020 0.000 1.116 296 D CA -0.249 53.565 54.000 -0.311 0.000 1.023 296 D CB -0.695 39.691 40.800 -0.691 0.000 1.100 296 D HN -0.114 nan 8.370 nan 0.000 0.487 297 F N 0.593 120.530 119.950 -0.022 0.000 2.126 297 F HA -0.125 4.402 4.527 0.000 0.000 0.299 297 F C 2.366 178.215 175.800 0.081 0.000 1.096 297 F CA 1.143 59.148 58.000 0.008 0.000 1.255 297 F CB -0.109 38.881 39.000 -0.016 0.000 0.997 297 F HN 0.331 nan 8.300 nan 0.000 0.479 298 E N 0.189 120.512 120.200 0.204 0.000 2.077 298 E HA -0.168 4.183 4.350 0.000 0.000 0.193 298 E C 2.594 179.214 176.600 0.033 0.000 0.989 298 E CA 1.184 57.645 56.400 0.102 0.000 0.800 298 E CB -0.572 29.152 29.700 0.040 0.000 0.746 298 E HN 0.389 nan 8.360 nan 0.000 0.452 299 G N 0.104 108.854 108.800 -0.084 0.000 2.440 299 G HA2 -0.263 3.697 3.960 0.000 0.000 0.218 299 G HA3 -0.263 3.697 3.960 0.000 0.000 0.218 299 G C 1.275 176.172 174.900 -0.004 0.000 1.154 299 G CA 0.722 45.604 45.100 -0.364 0.000 0.767 299 G HN 0.248 nan 8.290 nan 0.000 0.552 300 F N 1.741 121.725 119.950 0.057 0.000 2.134 300 F HA 0.026 4.554 4.527 0.001 0.000 0.299 300 F C 3.039 178.892 175.800 0.088 0.000 1.097 300 F CA 1.089 59.154 58.000 0.108 0.000 1.264 300 F CB -0.307 38.669 39.000 -0.041 0.000 1.001 300 F HN 0.241 nan 8.300 nan 0.000 0.479 301 A N -0.299 122.682 122.820 0.267 0.000 1.933 301 A HA -0.213 4.108 4.320 0.000 0.000 0.218 301 A C 2.222 179.877 177.584 0.119 0.000 1.175 301 A CA 1.747 53.892 52.037 0.181 0.000 0.628 301 A CB -0.720 18.376 19.000 0.160 0.000 0.814 301 A HN 0.362 nan 8.150 nan 0.000 0.444 302 M N -1.066 118.589 119.600 0.092 0.000 2.067 302 M HA -0.068 4.413 4.480 0.000 0.000 0.260 302 M C 2.268 178.622 176.300 0.089 0.000 1.069 302 M CA 1.876 57.215 55.300 0.065 0.000 1.117 302 M CB -0.380 32.228 32.600 0.013 0.000 1.334 302 M HN 0.518 nan 8.290 nan 0.000 0.407 303 I N -0.243 120.409 120.570 0.137 0.000 2.394 303 I HA -0.232 3.938 4.170 0.000 0.000 0.251 303 I C 1.931 178.074 176.117 0.044 0.000 1.136 303 I CA 1.228 62.594 61.300 0.111 0.000 1.425 303 I CB 0.019 38.085 38.000 0.110 0.000 1.079 303 I HN 0.272 nan 8.210 nan 0.000 0.425 304 T N 0.622 115.208 114.554 0.054 0.000 2.821 304 T HA -0.211 4.139 4.350 0.000 0.000 0.267 304 T C 1.869 176.587 174.700 0.029 0.000 1.046 304 T CA 1.553 63.672 62.100 0.032 0.000 1.139 304 T CB -0.109 68.795 68.868 0.060 0.000 0.871 304 T HN 0.361 nan 8.240 nan 0.000 0.454 305 K N 0.830 121.258 120.400 0.046 0.000 2.076 305 K HA -0.005 4.315 4.320 0.000 0.000 0.204 305 K C 2.282 178.901 176.600 0.032 0.000 1.051 305 K CA 1.072 57.381 56.287 0.038 0.000 0.949 305 K CB 0.017 32.543 32.500 0.045 0.000 0.726 305 K HN 0.297 nan 8.250 nan 0.000 0.443 306 E N 0.146 120.370 120.200 0.040 0.000 2.072 306 E HA -0.025 4.325 4.350 0.000 0.000 0.190 306 E C 0.152 176.771 176.600 0.031 0.000 0.982 306 E CA 0.430 56.853 56.400 0.039 0.000 0.803 306 E CB 0.214 29.946 29.700 0.054 0.000 0.755 306 E HN 0.206 nan 8.360 nan 0.000 0.453 307 L N 0.475 121.714 121.223 0.025 0.000 2.399 307 L HA 0.196 4.536 4.340 0.000 0.000 0.265 307 L C 0.054 176.928 176.870 0.006 0.000 1.089 307 L CA -0.365 54.484 54.840 0.015 0.000 0.802 307 L CB 1.006 43.067 42.059 0.003 0.000 1.180 307 L HN -0.065 nan 8.230 nan 0.000 0.454 308 D N 1.356 121.759 120.400 0.005 0.000 2.894 308 D HA 0.316 4.956 4.640 0.000 0.000 0.273 308 D C -0.322 175.978 176.300 0.000 0.000 1.328 308 D CA -0.157 53.843 54.000 -0.000 0.000 0.845 308 D CB 0.042 40.843 40.800 0.001 0.000 1.072 308 D HN 0.379 nan 8.370 nan 0.000 0.484 309 I N -3.565 117.004 120.570 -0.001 0.000 3.445 309 I HA 0.522 4.692 4.170 0.000 0.000 0.303 309 I C -0.392 175.728 176.117 0.005 0.000 1.129 309 I CA -1.353 59.956 61.300 0.014 0.000 0.989 309 I CB 1.394 39.406 38.000 0.020 0.000 1.314 309 I HN -0.255 nan 8.210 nan 0.000 0.488 310 Q N 1.687 121.512 119.800 0.042 0.000 2.286 310 Q HA 0.410 4.750 4.340 0.000 0.000 0.257 310 Q C -1.449 174.544 176.000 -0.011 0.000 0.941 310 Q CA -0.446 55.379 55.803 0.036 0.000 0.912 310 Q CB 1.128 29.951 28.738 0.142 0.000 1.192 310 Q HN 0.528 nan 8.270 nan 0.000 0.410 311 I N 5.443 125.996 120.570 -0.029 0.000 2.411 311 I HA 0.248 4.418 4.170 0.000 0.000 0.284 311 I C -0.645 175.491 176.117 0.031 0.000 1.012 311 I CA -0.630 60.645 61.300 -0.042 0.000 1.119 311 I CB 1.346 39.323 38.000 -0.039 0.000 1.261 311 I HN 0.451 nan 8.210 nan 0.000 0.448 312 V N 5.067 125.002 119.914 0.035 0.000 2.465 312 V HA 0.587 4.707 4.120 0.000 0.000 0.279 312 V C 0.874 177.041 176.094 0.122 0.000 1.045 312 V CA -0.626 61.728 62.300 0.090 0.000 0.938 312 V CB 1.464 33.320 31.823 0.055 0.000 0.986 312 V HN 0.873 nan 8.190 nan 0.000 0.467 313 G N 1.918 110.783 108.800 0.108 0.000 2.329 313 G HA2 0.431 4.391 3.960 0.000 0.000 0.309 313 G HA3 0.431 4.391 3.960 0.000 0.000 0.309 313 G C -0.096 174.754 174.900 -0.083 0.000 1.110 313 G CA -0.107 44.840 45.100 -0.255 0.000 0.923 313 G HN 0.746 nan 8.290 nan 0.000 0.430 314 D N 1.347 121.683 120.400 -0.108 0.000 3.013 314 D HA -0.028 4.612 4.640 0.000 0.000 0.256 314 D C 1.454 177.718 176.300 -0.060 0.000 1.573 314 D CA 0.160 54.148 54.000 -0.019 0.000 1.197 314 D CB 0.334 41.138 40.800 0.007 0.000 1.041 314 D HN 0.192 nan 8.370 nan 0.000 0.304 315 D N 0.394 120.753 120.400 -0.069 0.000 2.263 315 D HA -0.101 4.539 4.640 0.000 0.000 0.208 315 D C 2.060 178.265 176.300 -0.158 0.000 0.971 315 D CA 0.258 54.222 54.000 -0.060 0.000 0.867 315 D CB -0.054 40.732 40.800 -0.022 0.000 0.929 315 D HN 0.177 nan 8.370 nan 0.000 0.492 316 L N -0.411 120.573 121.223 -0.399 0.000 2.083 316 L HA -0.146 4.194 4.340 0.000 0.000 0.209 316 L C 1.480 178.022 176.870 -0.546 0.000 1.083 316 L CA 1.667 56.035 54.840 -0.786 0.000 0.752 316 L CB -0.215 40.846 42.059 -1.664 0.000 0.899 316 L HN -0.122 nan 8.230 nan 0.000 0.433 317 F N -1.245 118.597 119.950 -0.181 0.000 2.653 317 F HA 0.250 4.778 4.527 0.001 0.000 0.288 317 F C 1.454 177.233 175.800 -0.035 0.000 1.121 317 F CA 0.279 58.227 58.000 -0.087 0.000 1.384 317 F CB -0.749 38.204 39.000 -0.079 0.000 1.115 317 F HN -0.111 nan 8.300 nan 0.000 0.599 318 V N -0.365 119.635 119.914 0.143 0.000 5.359 318 V HA -0.366 3.754 4.120 0.000 0.000 0.278 318 V C 0.318 176.467 176.094 0.092 0.000 0.622 318 V CA 0.534 62.894 62.300 0.100 0.000 0.649 318 V CB -3.316 28.566 31.823 0.099 0.000 0.408 318 V HN 0.562 nan 8.190 nan 0.000 0.918 319 T N -1.062 113.550 114.554 0.097 0.000 3.852 319 T HA -0.282 4.068 4.350 0.000 0.000 0.361 319 T C 0.280 174.985 174.700 0.009 0.000 0.759 319 T CA 1.551 63.672 62.100 0.035 0.000 1.899 319 T CB -1.678 67.200 68.868 0.017 0.000 1.822 319 T HN 1.364 nan 8.240 nan 0.000 0.778 320 N N 0.350 119.064 118.700 0.023 0.000 2.446 320 N HA 0.299 5.040 4.740 0.000 0.000 0.265 320 N C 1.239 176.708 175.510 -0.069 0.000 0.975 320 N CA -0.409 52.640 53.050 -0.002 0.000 0.928 320 N CB 1.737 40.248 38.487 0.039 0.000 1.160 320 N HN 0.022 nan 8.380 nan 0.000 0.495 321 V N 3.859 123.717 119.914 -0.092 0.000 2.282 321 V HA -0.255 3.865 4.120 0.000 0.000 0.249 321 V C 2.391 178.399 176.094 -0.143 0.000 1.057 321 V CA 2.157 64.374 62.300 -0.138 0.000 1.032 321 V CB -0.622 31.134 31.823 -0.112 0.000 0.645 321 V HN 0.773 nan 8.190 nan 0.000 0.447 322 E N 0.087 120.226 120.200 -0.102 0.000 2.085 322 E HA -0.269 4.081 4.350 0.000 0.000 0.194 322 E C 2.432 178.969 176.600 -0.106 0.000 0.994 322 E CA 1.602 57.940 56.400 -0.104 0.000 0.801 322 E CB -0.087 29.560 29.700 -0.088 0.000 0.743 322 E HN 0.554 nan 8.360 nan 0.000 0.453 323 R N -0.089 120.375 120.500 -0.060 0.000 2.090 323 R HA -0.104 4.236 4.340 0.000 0.000 0.228 323 R C 2.556 178.902 176.300 0.076 0.000 1.110 323 R CA 0.988 57.142 56.100 0.089 0.000 0.973 323 R CB -0.340 30.095 30.300 0.225 0.000 0.869 323 R HN 0.231 nan 8.270 nan 0.000 0.440 324 L N 1.209 122.263 121.223 -0.282 0.000 2.046 324 L HA -0.129 4.211 4.340 0.000 0.000 0.208 324 L C 2.301 178.881 176.870 -0.483 0.000 1.077 324 L CA 1.728 56.079 54.840 -0.816 0.000 0.747 324 L CB -0.409 41.205 42.059 -0.743 0.000 0.896 324 L HN -0.025 nan 8.230 nan 0.000 0.432 325 R N -0.303 120.020 120.500 -0.295 0.000 2.081 325 R HA -0.223 4.118 4.340 0.000 0.000 0.235 325 R C 2.465 178.673 176.300 -0.153 0.000 1.131 325 R CA 1.886 57.854 56.100 -0.221 0.000 0.960 325 R CB -0.230 29.970 30.300 -0.167 0.000 0.856 325 R HN 0.435 nan 8.270 nan 0.000 0.436 326 K N -0.633 119.692 120.400 -0.125 0.000 2.057 326 K HA -0.105 4.215 4.320 0.000 0.000 0.207 326 K C 1.913 178.511 176.600 -0.003 0.000 1.049 326 K CA 1.665 57.869 56.287 -0.139 0.000 0.931 326 K CB -0.308 32.004 32.500 -0.313 0.000 0.714 326 K HN 0.303 nan 8.250 nan 0.000 0.440 327 G N 1.374 110.305 108.800 0.219 0.000 2.418 327 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 327 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 327 G C 1.501 176.565 174.900 0.273 0.000 1.158 327 G CA 0.928 46.319 45.100 0.484 0.000 0.771 327 G HN 0.272 nan 8.290 nan 0.000 0.545 328 I N 0.611 121.182 120.570 0.002 0.000 2.226 328 I HA -0.161 4.009 4.170 0.000 0.000 0.245 328 I C 2.744 178.894 176.117 0.056 0.000 1.100 328 I CA 1.311 62.587 61.300 -0.040 0.000 1.374 328 I CB -0.226 37.601 38.000 -0.287 0.000 1.057 328 I HN 0.251 nan 8.210 nan 0.000 0.413 329 E N 0.328 120.534 120.200 0.009 0.000 2.150 329 E HA -0.178 4.173 4.350 0.000 0.000 0.193 329 E C 1.995 178.625 176.600 0.049 0.000 0.985 329 E CA 1.155 57.561 56.400 0.011 0.000 0.814 329 E CB -0.056 29.626 29.700 -0.031 0.000 0.752 329 E HN 0.515 nan 8.360 nan 0.000 0.466 330 M N -0.136 119.517 119.600 0.088 0.000 2.495 330 M HA 0.099 4.579 4.480 0.000 0.000 0.237 330 M C -0.168 176.229 176.300 0.163 0.000 1.131 330 M CA 0.257 55.626 55.300 0.115 0.000 1.032 330 M CB 0.362 33.043 32.600 0.135 0.000 1.513 330 M HN -0.151 nan 8.290 nan 0.000 0.488 331 K N 0.152 120.672 120.400 0.200 0.000 3.071 331 K HA -0.152 4.168 4.320 0.000 0.000 0.265 331 K C -0.318 176.430 176.600 0.247 0.000 1.060 331 K CA 0.343 56.761 56.287 0.219 0.000 0.767 331 K CB -1.920 30.664 32.500 0.139 0.000 1.241 331 K HN 0.462 nan 8.250 nan 0.000 0.486 332 A N 0.897 123.923 122.820 0.343 0.000 2.269 332 A HA 0.697 5.017 4.320 0.000 0.000 0.302 332 A C 0.706 178.529 177.584 0.399 0.000 1.266 332 A CA 0.416 52.669 52.037 0.359 0.000 0.894 332 A CB 0.410 19.644 19.000 0.391 0.000 1.147 332 A HN 1.155 nan 8.150 nan 0.000 0.537 333 A N 2.611 125.611 122.820 0.300 0.000 5.865 333 A HA -0.039 4.281 4.320 0.000 0.000 0.441 333 A C 0.225 177.692 177.584 -0.195 0.000 1.559 333 A CA 0.706 52.861 52.037 0.197 0.000 0.547 333 A CB -1.047 18.141 19.000 0.313 0.000 2.441 333 A HN 2.325 nan 8.150 nan 0.000 0.448 334 N N -0.819 117.641 118.700 -0.401 0.000 2.301 334 N HA 0.595 5.335 4.740 0.000 0.000 0.247 334 N C -0.466 174.694 175.510 -0.583 0.000 1.347 334 N CA 1.122 53.604 53.050 -0.946 0.000 0.844 334 N CB 0.724 38.950 38.487 -0.435 0.000 1.332 334 N HN 2.223 nan 8.380 nan 0.000 0.494 335 A N 0.052 122.784 122.820 -0.145 0.000 2.589 335 A HA 0.665 4.985 4.320 0.000 0.000 0.296 335 A C -2.112 175.675 177.584 0.338 0.000 1.062 335 A CA -0.795 51.335 52.037 0.154 0.000 0.686 335 A CB 1.170 20.230 19.000 0.100 0.000 1.282 335 A HN 0.240 nan 8.150 nan 0.000 0.404 336 L N 1.796 123.174 121.223 0.260 0.000 2.313 336 L HA 0.781 5.121 4.340 0.000 0.000 0.283 336 L C -1.122 175.822 176.870 0.123 0.000 1.013 336 L CA -0.659 54.310 54.840 0.216 0.000 0.816 336 L CB 1.432 43.506 42.059 0.024 0.000 1.236 336 L HN 0.691 nan 8.230 nan 0.000 0.419 337 L N 5.660 126.969 121.223 0.142 0.000 2.283 337 L HA 0.416 4.756 4.340 0.000 0.000 0.287 337 L C -0.848 176.057 176.870 0.058 0.000 1.073 337 L CA -0.033 54.857 54.840 0.082 0.000 0.822 337 L CB 0.878 42.983 42.059 0.076 0.000 1.186 337 L HN 0.725 nan 8.230 nan 0.000 0.436 338 L N 6.153 127.389 121.223 0.023 0.000 2.261 338 L HA 0.376 4.716 4.340 0.000 0.000 0.289 338 L C -0.454 176.424 176.870 0.013 0.000 1.059 338 L CA 0.213 55.052 54.840 -0.000 0.000 0.816 338 L CB 0.093 42.130 42.059 -0.038 0.000 1.191 338 L HN 0.536 nan 8.230 nan 0.000 0.431 339 K N 4.455 124.866 120.400 0.017 0.000 2.404 339 K HA 0.217 4.537 4.320 0.000 0.000 0.257 339 K C 1.133 177.737 176.600 0.007 0.000 1.026 339 K CA -0.295 56.004 56.287 0.019 0.000 0.951 339 K CB 1.549 34.064 32.500 0.025 0.000 1.203 339 K HN 0.605 nan 8.250 nan 0.000 0.446 340 V N 0.283 120.199 119.914 0.004 0.000 2.380 340 V HA -0.317 3.803 4.120 0.000 0.000 0.251 340 V C 1.638 177.730 176.094 -0.004 0.000 1.063 340 V CA 2.003 64.302 62.300 -0.002 0.000 1.055 340 V CB -0.592 31.231 31.823 0.000 0.000 0.657 340 V HN 0.826 nan 8.190 nan 0.000 0.455 341 N N 0.170 118.867 118.700 -0.004 0.000 2.521 341 N HA -0.104 4.636 4.740 0.000 0.000 0.188 341 N C 1.628 177.135 175.510 -0.005 0.000 1.146 341 N CA 1.104 54.149 53.050 -0.008 0.000 0.893 341 N CB -0.269 38.210 38.487 -0.014 0.000 0.975 341 N HN 0.713 nan 8.380 nan 0.000 0.451 342 Q N -0.236 119.564 119.800 0.001 0.000 2.424 342 Q HA 0.232 4.572 4.340 0.000 0.000 0.204 342 Q C 1.465 177.470 176.000 0.008 0.000 0.933 342 Q CA 0.296 56.103 55.803 0.008 0.000 0.929 342 Q CB 0.499 29.249 28.738 0.019 0.000 1.037 342 Q HN 0.433 nan 8.270 nan 0.000 0.511 343 I N -2.272 118.297 120.570 -0.001 0.000 3.565 343 I HA 0.141 4.311 4.170 0.000 0.000 0.287 343 I C 1.114 177.225 176.117 -0.010 0.000 1.193 343 I CA 1.019 62.315 61.300 -0.006 0.000 1.402 343 I CB 0.886 38.876 38.000 -0.016 0.000 1.284 343 I HN 0.254 nan 8.210 nan 0.000 0.454 344 G N 0.554 109.347 108.800 -0.012 0.000 2.481 344 G HA2 -0.194 3.766 3.960 0.000 0.000 0.200 344 G HA3 -0.194 3.766 3.960 0.000 0.000 0.200 344 G C 0.494 175.384 174.900 -0.016 0.000 1.012 344 G CA 0.192 45.284 45.100 -0.014 0.000 0.676 344 G HN 0.562 nan 8.290 nan 0.000 0.488 345 T N -1.617 112.927 114.554 -0.017 0.000 2.896 345 T HA 0.720 5.070 4.350 0.000 0.000 0.297 345 T C 1.193 175.886 174.700 -0.011 0.000 1.108 345 T CA -0.128 61.962 62.100 -0.015 0.000 1.004 345 T CB 2.046 70.902 68.868 -0.020 0.000 1.159 345 T HN 0.221 nan 8.240 nan 0.000 0.499 346 L N 0.839 122.060 121.223 -0.003 0.000 2.046 346 L HA -0.094 4.246 4.340 0.000 0.000 0.208 346 L C 2.938 179.806 176.870 -0.003 0.000 1.077 346 L CA 1.470 56.312 54.840 0.005 0.000 0.747 346 L CB -0.584 41.489 42.059 0.023 0.000 0.896 346 L HN 0.824 nan 8.230 nan 0.000 0.432 347 S N -0.353 115.342 115.700 -0.007 0.000 2.365 347 S HA -0.250 4.220 4.470 0.000 0.000 0.225 347 S C 1.767 176.353 174.600 -0.024 0.000 1.039 347 S CA 1.613 59.804 58.200 -0.015 0.000 1.033 347 S CB -0.242 62.948 63.200 -0.017 0.000 0.887 347 S HN 0.457 nan 8.310 nan 0.000 0.447 348 E N 0.974 121.158 120.200 -0.026 0.000 2.072 348 E HA -0.063 4.287 4.350 0.000 0.000 0.191 348 E C 2.400 178.975 176.600 -0.042 0.000 0.985 348 E CA 0.896 57.275 56.400 -0.035 0.000 0.801 348 E CB -0.259 29.422 29.700 -0.031 0.000 0.750 348 E HN 0.501 nan 8.360 nan 0.000 0.452 349 A N 0.897 123.697 122.820 -0.033 0.000 1.883 349 A HA -0.163 4.157 4.320 0.000 0.000 0.217 349 A C 2.477 180.031 177.584 -0.049 0.000 1.186 349 A CA 1.335 53.348 52.037 -0.039 0.000 0.624 349 A CB -0.661 18.326 19.000 -0.022 0.000 0.822 349 A HN 0.129 nan 8.150 nan 0.000 0.444 350 V N 0.403 120.298 119.914 -0.031 0.000 2.515 350 V HA -0.189 3.931 4.120 0.000 0.000 0.250 350 V C 2.060 178.130 176.094 -0.039 0.000 1.058 350 V CA 2.078 64.364 62.300 -0.023 0.000 1.064 350 V CB -0.774 31.048 31.823 -0.002 0.000 0.675 350 V HN 0.460 nan 8.190 nan 0.000 0.461 351 D N 0.614 120.986 120.400 -0.047 0.000 2.144 351 D HA -0.099 4.541 4.640 0.000 0.000 0.199 351 D C 2.247 178.493 176.300 -0.091 0.000 0.984 351 D CA 1.605 55.571 54.000 -0.057 0.000 0.834 351 D CB -0.209 40.559 40.800 -0.054 0.000 0.955 351 D HN 0.429 nan 8.370 nan 0.000 0.465 352 A N 0.961 123.716 122.820 -0.108 0.000 1.898 352 A HA -0.028 4.292 4.320 0.000 0.000 0.216 352 A C 2.310 179.765 177.584 -0.215 0.000 1.181 352 A CA 2.123 54.068 52.037 -0.154 0.000 0.620 352 A CB -0.696 18.222 19.000 -0.136 0.000 0.819 352 A HN 0.227 nan 8.150 nan 0.000 0.442 353 A N -1.132 121.555 122.820 -0.220 0.000 1.902 353 A HA -0.193 4.127 4.320 0.000 0.000 0.217 353 A C 2.134 179.470 177.584 -0.413 0.000 1.181 353 A CA 1.719 53.512 52.037 -0.407 0.000 0.623 353 A CB -0.492 18.321 19.000 -0.312 0.000 0.818 353 A HN 0.477 nan 8.150 nan 0.000 0.443 354 Q N -0.902 118.831 119.800 -0.112 0.000 2.084 354 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 354 Q C 2.118 178.105 176.000 -0.022 0.000 0.978 354 Q CA 1.442 57.272 55.803 0.046 0.000 0.844 354 Q CB -0.711 28.050 28.738 0.038 0.000 0.898 354 Q HN 0.594 nan 8.270 nan 0.000 0.426 355 L N 0.686 121.842 121.223 -0.112 0.000 2.046 355 L HA -0.123 4.217 4.340 0.000 0.000 0.208 355 L C 2.100 178.855 176.870 -0.192 0.000 1.077 355 L CA 2.148 56.900 54.840 -0.146 0.000 0.747 355 L CB -0.916 41.028 42.059 -0.191 0.000 0.896 355 L HN 0.129 nan 8.230 nan 0.000 0.432 356 A N -0.748 121.916 122.820 -0.261 0.000 1.845 356 A HA -0.202 4.118 4.320 0.000 0.000 0.215 356 A C 2.105 179.676 177.584 -0.022 0.000 1.195 356 A CA 1.905 53.780 52.037 -0.270 0.000 0.616 356 A CB -1.149 17.666 19.000 -0.309 0.000 0.832 356 A HN 0.420 nan 8.150 nan 0.000 0.443 357 F N 0.107 120.049 119.950 -0.014 0.000 2.065 357 F HA -0.186 4.341 4.527 0.000 0.000 0.298 357 F C 2.464 178.259 175.800 -0.009 0.000 1.112 357 F CA 1.788 59.791 58.000 0.005 0.000 1.212 357 F CB -0.823 38.163 39.000 -0.024 0.000 0.975 357 F HN 0.151 nan 8.300 nan 0.000 0.476 358 R N -0.305 120.297 120.500 0.169 0.000 2.328 358 R HA -0.106 4.234 4.340 0.000 0.000 0.207 358 R C 0.458 176.784 176.300 0.044 0.000 1.056 358 R CA 1.008 57.148 56.100 0.066 0.000 1.016 358 R CB -0.535 29.778 30.300 0.022 0.000 0.872 358 R HN 0.327 nan 8.270 nan 0.000 0.471 359 N N -0.920 117.813 118.700 0.054 0.000 2.282 359 N HA 0.144 4.884 4.740 0.000 0.000 0.240 359 N C 0.087 175.727 175.510 0.216 0.000 1.182 359 N CA 0.366 53.456 53.050 0.067 0.000 0.874 359 N CB 1.804 40.257 38.487 -0.058 0.000 1.126 359 N HN 0.201 nan 8.380 nan 0.000 0.516 360 G N -0.112 108.811 108.800 0.205 0.000 2.148 360 G HA2 -0.318 3.642 3.960 0.000 0.000 0.254 360 G HA3 -0.318 3.642 3.960 0.000 0.000 0.254 360 G C -0.457 174.607 174.900 0.273 0.000 0.981 360 G CA 0.026 45.249 45.100 0.206 0.000 0.670 360 G HN 0.282 nan 8.290 nan 0.000 0.528 361 Y N 0.787 121.132 120.300 0.076 0.000 2.320 361 Y HA 0.558 5.108 4.550 0.000 0.000 0.324 361 Y C 1.303 177.276 175.900 0.122 0.000 1.190 361 Y CA -0.276 57.865 58.100 0.069 0.000 1.215 361 Y CB 1.228 39.691 38.460 0.005 0.000 1.221 361 Y HN 0.258 nan 8.280 nan 0.000 0.486 362 G N 0.868 109.796 108.800 0.214 0.000 2.504 362 G HA2 0.499 4.460 3.960 0.000 0.000 0.288 362 G HA3 0.499 4.460 3.960 0.000 0.000 0.288 362 G C -1.443 173.550 174.900 0.155 0.000 1.182 362 G CA -0.511 44.726 45.100 0.228 0.000 0.894 362 G HN 0.443 nan 8.290 nan 0.000 0.521 363 V N 0.537 120.534 119.914 0.138 0.000 2.483 363 V HA 0.326 4.446 4.120 0.000 0.000 0.297 363 V C -0.400 175.732 176.094 0.063 0.000 1.027 363 V CA -0.622 61.658 62.300 -0.033 0.000 0.855 363 V CB 1.822 33.407 31.823 -0.396 0.000 0.995 363 V HN 0.512 nan 8.190 nan 0.000 0.424 364 V N 5.862 125.803 119.914 0.045 0.000 2.311 364 V HA 0.302 4.422 4.120 0.000 0.000 0.275 364 V C 0.150 176.257 176.094 0.021 0.000 1.022 364 V CA -0.612 61.715 62.300 0.045 0.000 0.830 364 V CB 1.618 33.466 31.823 0.042 0.000 1.012 364 V HN 0.629 nan 8.190 nan 0.000 0.452 365 V N 4.640 124.565 119.914 0.018 0.000 2.479 365 V HA 0.241 4.361 4.120 0.000 0.000 0.281 365 V C 0.663 176.754 176.094 -0.005 0.000 1.031 365 V CA 0.575 62.880 62.300 0.008 0.000 1.038 365 V CB 1.239 33.070 31.823 0.013 0.000 0.981 365 V HN 0.881 nan 8.190 nan 0.000 0.478 366 S N 3.812 119.522 115.700 0.016 0.000 2.568 366 S HA 0.585 5.055 4.470 0.000 0.000 0.302 366 S C -0.279 174.389 174.600 0.112 0.000 1.082 366 S CA -0.823 57.405 58.200 0.047 0.000 1.009 366 S CB 0.995 64.250 63.200 0.092 0.000 1.069 366 S HN 0.955 nan 8.310 nan 0.000 0.500 367 H N 1.605 120.654 119.070 -0.035 0.000 2.437 367 H HA 0.725 5.281 4.556 0.000 0.000 0.338 367 H C -0.206 175.103 175.328 -0.031 0.000 1.495 367 H CA -1.257 54.765 56.048 -0.044 0.000 1.453 367 H CB 0.497 30.221 29.762 -0.063 0.000 1.707 367 H HN 0.295 nan 8.280 nan 0.000 0.655 368 R N -0.485 119.953 120.500 -0.103 0.000 2.892 368 R HA 0.228 4.568 4.340 0.000 0.000 0.265 368 R C 0.940 177.033 176.300 -0.346 0.000 1.025 368 R CA -0.875 55.110 56.100 -0.191 0.000 0.982 368 R CB 1.666 31.912 30.300 -0.090 0.000 1.185 368 R HN 0.748 nan 8.270 nan 0.000 0.484 369 S N 0.223 115.765 115.700 -0.262 0.000 2.370 369 S HA -0.094 4.376 4.470 0.000 0.000 0.226 369 S C 1.067 175.569 174.600 -0.163 0.000 1.033 369 S CA 1.709 59.773 58.200 -0.227 0.000 1.011 369 S CB -0.102 63.014 63.200 -0.141 0.000 0.852 369 S HN 0.714 nan 8.310 nan 0.000 0.457 370 G N 2.364 111.090 108.800 -0.124 0.000 2.571 370 G HA2 0.452 4.412 3.960 0.000 0.000 0.327 370 G HA3 0.452 4.412 3.960 0.000 0.000 0.327 370 G C -0.285 174.566 174.900 -0.082 0.000 1.008 370 G CA -0.367 44.679 45.100 -0.089 0.000 1.136 370 G HN 0.052 nan 8.290 nan 0.000 0.444 371 E N 0.414 120.570 120.200 -0.073 0.000 2.446 371 E HA 0.678 5.028 4.350 0.000 0.000 0.251 371 E C 0.596 177.174 176.600 -0.037 0.000 1.087 371 E CA -0.288 56.082 56.400 -0.050 0.000 0.937 371 E CB 1.928 31.607 29.700 -0.036 0.000 1.254 371 E HN 0.561 nan 8.360 nan 0.000 0.479 372 T N -2.947 111.591 114.554 -0.027 0.000 2.696 372 T HA 0.206 4.556 4.350 0.000 0.000 0.291 372 T C 0.646 175.337 174.700 -0.015 0.000 1.095 372 T CA -0.661 61.426 62.100 -0.021 0.000 1.026 372 T CB 0.918 69.772 68.868 -0.023 0.000 1.390 372 T HN 0.393 nan 8.240 nan 0.000 0.513 373 E N 0.399 120.594 120.200 -0.009 0.000 2.511 373 E HA -0.046 4.304 4.350 0.000 0.000 0.196 373 E C 0.146 176.744 176.600 -0.003 0.000 1.066 373 E CA 0.054 56.452 56.400 -0.004 0.000 0.871 373 E CB -0.290 29.414 29.700 0.006 0.000 0.863 373 E HN 0.739 nan 8.360 nan 0.000 0.520 374 D N 2.012 122.409 120.400 -0.006 0.000 2.424 374 D HA -0.027 4.613 4.640 0.000 0.000 0.244 374 D C 0.246 176.540 176.300 -0.010 0.000 1.134 374 D CA 0.747 54.744 54.000 -0.005 0.000 0.881 374 D CB 1.074 41.869 40.800 -0.009 0.000 1.191 374 D HN 0.123 nan 8.370 nan 0.000 0.445 375 T N -0.374 114.178 114.554 -0.003 0.000 3.182 375 T HA 0.082 4.432 4.350 0.000 0.000 0.277 375 T C 1.415 176.117 174.700 0.003 0.000 1.013 375 T CA -0.333 61.761 62.100 -0.010 0.000 0.900 375 T CB 0.171 69.037 68.868 -0.003 0.000 1.098 375 T HN 0.299 nan 8.240 nan 0.000 0.543 376 T N 3.318 117.877 114.554 0.009 0.000 2.737 376 T HA -0.131 4.219 4.350 0.000 0.000 0.269 376 T C 1.867 176.582 174.700 0.025 0.000 1.040 376 T CA 1.918 64.032 62.100 0.023 0.000 1.142 376 T CB -0.618 68.261 68.868 0.017 0.000 0.861 376 T HN 0.801 nan 8.240 nan 0.000 0.456 377 I N 0.138 120.711 120.570 0.006 0.000 2.567 377 I HA 0.014 4.184 4.170 0.000 0.000 0.257 377 I C 2.590 178.706 176.117 -0.001 0.000 1.184 377 I CA 1.079 62.380 61.300 0.003 0.000 1.451 377 I CB -0.631 37.362 38.000 -0.012 0.000 1.089 377 I HN 0.129 nan 8.210 nan 0.000 0.441 378 A N 2.020 124.835 122.820 -0.009 0.000 1.855 378 A HA -0.202 4.118 4.320 0.000 0.000 0.215 378 A C 1.823 179.424 177.584 0.028 0.000 1.191 378 A CA 2.193 54.224 52.037 -0.009 0.000 0.613 378 A CB -0.947 18.043 19.000 -0.017 0.000 0.829 378 A HN 0.480 nan 8.150 nan 0.000 0.442 379 D N -0.600 119.842 120.400 0.070 0.000 2.144 379 D HA -0.130 4.510 4.640 0.000 0.000 0.199 379 D C 1.763 178.144 176.300 0.134 0.000 0.984 379 D CA 1.142 55.230 54.000 0.145 0.000 0.834 379 D CB -0.166 40.752 40.800 0.196 0.000 0.955 379 D HN 0.307 nan 8.370 nan 0.000 0.465 380 L N 0.737 122.015 121.223 0.091 0.000 2.046 380 L HA -0.165 4.176 4.340 0.000 0.000 0.208 380 L C 2.143 179.060 176.870 0.078 0.000 1.077 380 L CA 1.799 56.689 54.840 0.083 0.000 0.747 380 L CB -0.927 41.166 42.059 0.057 0.000 0.896 380 L HN 0.101 nan 8.230 nan 0.000 0.432 381 S N -1.911 113.822 115.700 0.055 0.000 2.382 381 S HA -0.152 4.318 4.470 0.000 0.000 0.228 381 S C 1.890 176.514 174.600 0.041 0.000 1.027 381 S CA 1.427 59.657 58.200 0.050 0.000 0.991 381 S CB -1.133 62.081 63.200 0.023 0.000 0.823 381 S HN 0.254 nan 8.310 nan 0.000 0.469 382 V N 2.326 122.255 119.914 0.025 0.000 2.407 382 V HA 0.039 4.159 4.120 0.000 0.000 0.245 382 V C 3.136 179.264 176.094 0.057 0.000 1.041 382 V CA 1.317 63.610 62.300 -0.013 0.000 1.040 382 V CB -1.426 30.332 31.823 -0.109 0.000 0.671 382 V HN 0.649 nan 8.190 nan 0.000 0.455 383 A N -0.116 122.782 122.820 0.131 0.000 1.940 383 A HA -0.138 4.182 4.320 0.000 0.000 0.219 383 A C 2.108 179.752 177.584 0.100 0.000 1.176 383 A CA 1.712 53.837 52.037 0.145 0.000 0.631 383 A CB -0.471 18.617 19.000 0.147 0.000 0.814 383 A HN 0.522 nan 8.150 nan 0.000 0.446 384 L N -1.038 120.254 121.223 0.115 0.000 2.558 384 L HA 0.035 4.375 4.340 0.000 0.000 0.225 384 L C 0.001 176.945 176.870 0.124 0.000 1.128 384 L CA -0.082 54.864 54.840 0.175 0.000 0.868 384 L CB -0.395 41.829 42.059 0.276 0.000 1.006 384 L HN 0.387 nan 8.230 nan 0.000 0.454 385 N N 0.501 119.227 118.700 0.044 0.000 2.714 385 N HA -0.193 4.547 4.740 0.000 0.000 0.252 385 N C 1.381 176.901 175.510 0.017 0.000 1.014 385 N CA 0.931 53.950 53.050 -0.051 0.000 0.735 385 N CB -0.861 37.608 38.487 -0.030 0.000 0.924 385 N HN 0.521 nan 8.380 nan 0.000 0.540 386 S N -1.334 114.447 115.700 0.135 0.000 2.423 386 S HA 0.028 4.498 4.470 0.000 0.000 0.231 386 S C 1.821 176.511 174.600 0.151 0.000 1.014 386 S CA 1.623 59.988 58.200 0.275 0.000 0.965 386 S CB 0.031 63.373 63.200 0.236 0.000 0.785 386 S HN 1.080 nan 8.310 nan 0.000 0.495 387 G N 0.968 109.784 108.800 0.026 0.000 2.245 387 G HA2 -0.281 3.679 3.960 0.000 0.000 0.264 387 G HA3 -0.281 3.679 3.960 0.000 0.000 0.264 387 G C -0.104 174.816 174.900 0.033 0.000 0.985 387 G CA 0.457 45.547 45.100 -0.017 0.000 0.625 387 G HN 1.054 nan 8.290 nan 0.000 0.536 388 Q N -1.066 118.772 119.800 0.064 0.000 2.391 388 Q HA 0.803 5.143 4.340 0.000 0.000 0.279 388 Q C -1.190 174.824 176.000 0.023 0.000 1.028 388 Q CA -1.108 54.717 55.803 0.037 0.000 0.836 388 Q CB 2.422 31.201 28.738 0.068 0.000 1.414 388 Q HN 0.705 nan 8.270 nan 0.000 0.397 389 I N 0.649 121.216 120.570 -0.006 0.000 2.802 389 I HA 0.518 4.689 4.170 0.000 0.000 0.298 389 I C -1.911 174.166 176.117 -0.067 0.000 1.176 389 I CA -0.759 60.525 61.300 -0.028 0.000 1.025 389 I CB 2.520 40.505 38.000 -0.024 0.000 1.243 389 I HN 0.751 nan 8.210 nan 0.000 0.424 390 K N 4.255 124.577 120.400 -0.130 0.000 2.572 390 K HA 0.388 4.708 4.320 0.000 0.000 0.244 390 K C -0.742 175.509 176.600 -0.582 0.000 0.965 390 K CA -0.236 55.911 56.287 -0.234 0.000 0.943 390 K CB 1.392 33.807 32.500 -0.141 0.000 1.154 390 K HN 0.628 nan 8.250 nan 0.000 0.447 391 T N 2.106 116.287 114.554 -0.621 0.000 3.460 391 T HA 0.367 4.717 4.350 0.000 0.000 0.304 391 T C -0.132 174.286 174.700 -0.470 0.000 0.991 391 T CA 0.407 62.016 62.100 -0.819 0.000 0.975 391 T CB -0.037 68.541 68.868 -0.484 0.000 1.196 391 T HN 0.947 nan 8.240 nan 0.000 0.490 392 G N 1.063 109.683 108.800 -0.300 0.000 2.603 392 G HA2 0.351 4.311 3.960 0.000 0.000 0.686 392 G HA3 0.351 4.311 3.960 0.000 0.000 0.686 392 G C -0.109 174.862 174.900 0.117 0.000 1.286 392 G CA -0.444 44.711 45.100 0.092 0.000 0.871 392 G HN 0.827 nan 8.290 nan 0.000 0.568 393 A N 0.603 123.439 122.820 0.027 0.000 2.346 393 A HA 0.745 5.065 4.320 0.000 0.000 0.252 393 A C -0.982 176.495 177.584 -0.179 0.000 1.089 393 A CA -0.288 51.669 52.037 -0.133 0.000 0.797 393 A CB 0.290 19.143 19.000 -0.244 0.000 1.047 393 A HN 0.882 nan 8.150 nan 0.000 0.494 394 P HA 0.334 nan 4.420 nan 0.000 0.228 394 P C -0.566 176.471 177.300 -0.439 0.000 1.748 394 P CA 0.767 63.640 63.100 -0.378 0.000 0.909 394 P CB -0.365 31.044 31.700 -0.486 0.000 1.882 395 A N 0.769 123.384 122.820 -0.343 0.000 2.594 395 A HA 0.746 5.066 4.320 0.000 0.000 0.295 395 A C -0.750 176.782 177.584 -0.086 0.000 1.071 395 A CA -0.739 51.164 52.037 -0.223 0.000 0.685 395 A CB 1.349 20.165 19.000 -0.307 0.000 1.285 395 A HN 0.146 nan 8.150 nan 0.000 0.405 396 R N -0.236 120.251 120.500 -0.022 0.000 1.124 396 R HA -0.139 4.201 4.340 0.000 0.000 0.425 396 R C 1.027 177.330 176.300 0.004 0.000 1.336 396 R CA 0.439 56.538 56.100 -0.001 0.000 0.984 396 R CB -1.128 29.167 30.300 -0.009 0.000 3.079 396 R HN 1.895 nan 8.270 nan 0.000 0.509 397 G N 2.682 111.489 108.800 0.012 0.000 2.475 397 G HA2 -0.353 3.607 3.960 0.000 0.000 0.220 397 G HA3 -0.353 3.607 3.960 0.000 0.000 0.220 397 G C 1.176 176.074 174.900 -0.002 0.000 1.125 397 G CA 1.177 46.284 45.100 0.011 0.000 0.755 397 G HN 0.803 nan 8.290 nan 0.000 0.565 398 E N 0.571 120.767 120.200 -0.007 0.000 2.478 398 E HA -0.073 4.277 4.350 0.000 0.000 0.198 398 E C 1.957 178.537 176.600 -0.034 0.000 1.046 398 E CA 0.445 56.834 56.400 -0.017 0.000 0.870 398 E CB -0.105 29.586 29.700 -0.015 0.000 0.818 398 E HN 0.337 nan 8.360 nan 0.000 0.527 399 R N 0.522 121.000 120.500 -0.037 0.000 2.119 399 R HA 0.075 4.415 4.340 0.000 0.000 0.202 399 R C 2.604 178.818 176.300 -0.142 0.000 1.114 399 R CA 1.652 57.697 56.100 -0.091 0.000 1.089 399 R CB -1.374 28.922 30.300 -0.008 0.000 1.000 399 R HN 0.389 nan 8.270 nan 0.000 0.487 400 T N -0.031 114.530 114.554 0.011 0.000 2.929 400 T HA -0.006 4.344 4.350 0.000 0.000 0.271 400 T C 2.039 176.760 174.700 0.034 0.000 1.085 400 T CA 1.195 63.358 62.100 0.105 0.000 1.125 400 T CB -0.190 68.731 68.868 0.088 0.000 0.874 400 T HN 0.186 nan 8.240 nan 0.000 0.494 401 A N 1.842 124.649 122.820 -0.022 0.000 1.972 401 A HA -0.013 4.307 4.320 0.000 0.000 0.219 401 A C 2.369 179.920 177.584 -0.055 0.000 1.169 401 A CA 1.554 53.578 52.037 -0.021 0.000 0.635 401 A CB -0.488 18.501 19.000 -0.020 0.000 0.810 401 A HN 0.454 nan 8.150 nan 0.000 0.446 402 K N -1.010 119.295 120.400 -0.159 0.000 2.062 402 K HA -0.032 4.288 4.320 0.000 0.000 0.205 402 K C 1.653 178.144 176.600 -0.181 0.000 1.051 402 K CA 1.379 57.535 56.287 -0.218 0.000 0.941 402 K CB -0.573 31.700 32.500 -0.377 0.000 0.719 402 K HN 0.549 nan 8.250 nan 0.000 0.440 403 Y N 1.467 121.750 120.300 -0.029 0.000 2.224 403 Y HA -0.163 4.387 4.550 0.000 0.000 0.289 403 Y C 1.823 177.709 175.900 -0.024 0.000 1.146 403 Y CA 0.988 59.067 58.100 -0.035 0.000 1.182 403 Y CB -0.605 37.825 38.460 -0.050 0.000 0.983 403 Y HN 0.136 nan 8.280 nan 0.000 0.524 404 N N -0.147 118.625 118.700 0.120 0.000 2.188 404 N HA -0.164 4.576 4.740 0.000 0.000 0.184 404 N C 1.879 177.419 175.510 0.050 0.000 1.018 404 N CA 1.220 54.313 53.050 0.073 0.000 0.858 404 N CB -0.472 38.048 38.487 0.055 0.000 0.989 404 N HN 0.345 nan 8.380 nan 0.000 0.426 405 Q N 0.903 120.723 119.800 0.033 0.000 2.119 405 Q HA 0.076 4.416 4.340 0.000 0.000 0.201 405 Q C 1.965 177.980 176.000 0.025 0.000 0.972 405 Q CA 1.010 56.831 55.803 0.030 0.000 0.847 405 Q CB -0.291 28.459 28.738 0.019 0.000 0.903 405 Q HN 0.361 nan 8.270 nan 0.000 0.433 406 L N -0.433 120.806 121.223 0.027 0.000 2.083 406 L HA -0.144 4.196 4.340 0.000 0.000 0.209 406 L C 2.267 179.145 176.870 0.015 0.000 1.083 406 L CA 0.971 55.823 54.840 0.021 0.000 0.752 406 L CB -0.390 41.708 42.059 0.065 0.000 0.899 406 L HN 0.293 nan 8.230 nan 0.000 0.433 407 I N -0.528 120.062 120.570 0.033 0.000 2.226 407 I HA -0.287 3.883 4.170 0.000 0.000 0.245 407 I C 2.727 178.853 176.117 0.014 0.000 1.100 407 I CA 1.248 62.558 61.300 0.017 0.000 1.374 407 I CB -0.275 37.739 38.000 0.023 0.000 1.057 407 I HN 0.218 nan 8.210 nan 0.000 0.413 408 R N 0.605 121.121 120.500 0.026 0.000 2.075 408 R HA -0.098 4.242 4.340 0.000 0.000 0.232 408 R C 2.324 178.645 176.300 0.035 0.000 1.126 408 R CA 1.310 57.432 56.100 0.038 0.000 0.963 408 R CB -0.356 29.976 30.300 0.054 0.000 0.858 408 R HN 0.344 nan 8.270 nan 0.000 0.435 409 I N 0.794 121.365 120.570 0.001 0.000 2.226 409 I HA -0.269 3.901 4.170 0.000 0.000 0.245 409 I C 2.616 178.667 176.117 -0.109 0.000 1.100 409 I CA 1.345 62.590 61.300 -0.091 0.000 1.374 409 I CB -0.294 37.557 38.000 -0.248 0.000 1.057 409 I HN 0.274 nan 8.210 nan 0.000 0.413 410 E N 0.809 120.968 120.200 -0.067 0.000 2.085 410 E HA -0.277 4.073 4.350 0.000 0.000 0.194 410 E C 2.190 178.789 176.600 -0.001 0.000 0.994 410 E CA 1.344 57.722 56.400 -0.036 0.000 0.801 410 E CB 0.055 29.743 29.700 -0.020 0.000 0.743 410 E HN 0.533 nan 8.360 nan 0.000 0.453 411 Q N -0.028 119.779 119.800 0.011 0.000 2.123 411 Q HA -0.169 4.171 4.340 0.000 0.000 0.199 411 Q C 2.104 178.134 176.000 0.050 0.000 0.966 411 Q CA 1.215 57.034 55.803 0.028 0.000 0.845 411 Q CB -0.057 28.698 28.738 0.028 0.000 0.907 411 Q HN 0.362 nan 8.270 nan 0.000 0.439 412 E N 0.680 120.922 120.200 0.070 0.000 2.106 412 E HA -0.087 4.263 4.350 0.000 0.000 0.192 412 E C 0.056 176.738 176.600 0.136 0.000 0.984 412 E CA 0.088 56.559 56.400 0.118 0.000 0.806 412 E CB 0.162 29.975 29.700 0.188 0.000 0.750 412 E HN 0.196 nan 8.360 nan 0.000 0.458 413 L N 0.466 121.756 121.223 0.111 0.000 2.453 413 L HA 0.053 4.393 4.340 0.000 0.000 0.272 413 L C 1.534 178.458 176.870 0.090 0.000 1.182 413 L CA 0.069 54.983 54.840 0.123 0.000 0.858 413 L CB 1.137 43.241 42.059 0.075 0.000 1.120 413 L HN 0.188 nan 8.230 nan 0.000 0.474 414 G N 4.058 112.912 108.800 0.090 0.000 2.394 414 G HA2 -0.035 3.925 3.960 0.000 0.000 0.214 414 G HA3 -0.035 3.925 3.960 0.000 0.000 0.214 414 G C 0.204 175.134 174.900 0.050 0.000 1.176 414 G CA 0.334 45.471 45.100 0.062 0.000 0.786 414 G HN 0.278 nan 8.290 nan 0.000 0.533 415 L N 1.350 122.605 121.223 0.053 0.000 2.372 415 L HA 0.556 4.896 4.340 0.000 0.000 0.274 415 L C 0.018 176.934 176.870 0.077 0.000 0.988 415 L CA -0.917 53.948 54.840 0.042 0.000 0.833 415 L CB 1.775 43.838 42.059 0.005 0.000 1.236 415 L HN 0.252 nan 8.230 nan 0.000 0.410 416 S N 3.006 118.764 115.700 0.098 0.000 2.677 416 S HA 0.837 5.307 4.470 0.000 0.000 0.304 416 S C -0.750 173.953 174.600 0.171 0.000 1.108 416 S CA -0.844 57.452 58.200 0.159 0.000 0.944 416 S CB 2.460 65.712 63.200 0.087 0.000 1.127 416 S HN 0.478 nan 8.310 nan 0.000 0.511 417 K N 0.535 121.045 120.400 0.184 0.000 2.471 417 K HA 0.369 4.689 4.320 0.000 0.000 0.252 417 K C -2.131 174.501 176.600 0.053 0.000 0.938 417 K CA -0.692 55.663 56.287 0.114 0.000 0.796 417 K CB 1.393 33.967 32.500 0.124 0.000 1.161 417 K HN 0.729 nan 8.250 nan 0.000 0.425 418 Y N 3.969 124.244 120.300 -0.043 0.000 2.350 418 Y HA 0.311 4.861 4.550 0.000 0.000 0.340 418 Y C 0.869 176.734 175.900 -0.060 0.000 1.006 418 Y CA 0.032 58.100 58.100 -0.052 0.000 1.166 418 Y CB 1.264 39.704 38.460 -0.033 0.000 1.168 418 Y HN 0.826 nan 8.280 nan 0.000 0.502 419 A N 5.318 127.806 122.820 -0.554 0.000 1.927 419 A HA 0.005 4.325 4.320 0.000 0.000 0.220 419 A C 2.033 179.362 177.584 -0.424 0.000 1.185 419 A CA 1.873 53.642 52.037 -0.446 0.000 0.639 419 A CB -1.581 17.214 19.000 -0.342 0.000 0.820 419 A HN 1.602 nan 8.150 nan 0.000 0.451 420 G N -1.004 107.316 108.800 -0.800 0.000 2.634 420 G HA2 -0.419 3.541 3.960 0.000 0.000 0.309 420 G HA3 -0.419 3.541 3.960 0.000 0.000 0.309 420 G C 0.881 175.780 174.900 -0.002 0.000 1.265 420 G CA 0.869 45.791 45.100 -0.296 0.000 0.998 420 G HN 0.633 nan 8.290 nan 0.000 0.551 421 R N 1.068 121.598 120.500 0.051 0.000 2.285 421 R HA 0.030 4.370 4.340 0.000 0.000 0.213 421 R C 0.964 177.227 176.300 -0.063 0.000 1.068 421 R CA 0.962 57.121 56.100 0.098 0.000 1.004 421 R CB -0.170 30.158 30.300 0.046 0.000 0.873 421 R HN 0.373 nan 8.270 nan 0.000 0.467 422 N N 1.090 119.719 118.700 -0.118 0.000 2.558 422 N HA -0.000 4.740 4.740 0.000 0.000 0.281 422 N C 0.464 175.827 175.510 -0.245 0.000 1.219 422 N CA -0.021 52.891 53.050 -0.230 0.000 0.942 422 N CB 0.274 38.663 38.487 -0.162 0.000 1.241 422 N HN 0.260 nan 8.380 nan 0.000 0.511 423 F N -0.050 119.824 119.950 -0.127 0.000 2.269 423 F HA 0.064 4.591 4.527 0.000 0.000 0.301 423 F C 2.228 177.997 175.800 -0.052 0.000 1.082 423 F CA 0.527 58.453 58.000 -0.124 0.000 1.360 423 F CB -0.137 38.793 39.000 -0.116 0.000 1.041 423 F HN -0.048 nan 8.300 nan 0.000 0.512 424 R N 1.058 121.291 120.500 -0.444 0.000 2.062 424 R HA -0.048 4.292 4.340 0.000 0.000 0.229 424 R C -0.080 176.202 176.300 -0.030 0.000 1.128 424 R CA 1.408 57.413 56.100 -0.159 0.000 0.960 424 R CB -0.751 29.376 30.300 -0.288 0.000 0.855 424 R HN 0.432 nan 8.270 nan 0.000 0.432 425 C N 3.301 122.546 119.300 -0.092 0.000 2.801 425 C HA 0.465 4.925 4.460 0.000 0.000 0.296 425 C C -2.236 172.730 174.990 -0.039 0.000 1.054 425 C CA -1.656 57.359 59.018 -0.005 0.000 1.442 425 C CB 1.313 29.058 27.740 0.008 0.000 1.860 425 C HN 0.281 nan 8.230 nan 0.000 0.459 426 P HA 0.182 nan 4.420 nan 0.000 0.269 426 P C -0.381 176.562 177.300 -0.595 0.000 1.601 426 P CA 0.492 63.388 63.100 -0.341 0.000 0.831 426 P CB -0.394 31.040 31.700 -0.444 0.000 1.688 427 F N 0.000 119.886 119.950 -0.106 0.000 2.286 427 F HA 0.000 4.527 4.527 0.000 0.000 0.279 427 F CA 0.000 57.962 58.000 -0.063 0.000 1.383 427 F CB 0.000 38.952 39.000 -0.080 0.000 1.145 427 F HN 0.000 nan 8.300 nan 0.000 0.574