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 2die_1_A DATA FIRST_RESID 5 DATA SEQUENCE TNGTMMQYFE WHLPNDGNHW NRLRDDAANL KSKGITAVWI PPAWKGTSQN DATA SEQUENCE DVGYGAYDLY DLGEFNQKGT VRTKYGTRSQ LQGAVTSLKN NGIQVYGDVV DATA SEQUENCE MNHKGGADGT EMVNAVEVNR SNRNQEISGE YTIEAWTKFD FPGRGNTHSN DATA SEQUENCE FKWRWYHFDG TDWDQSRQLQ NKIYKFRGTG KAWDWEVDIE NGNYDYLMYA DATA SEQUENCE DIDMDHPEVI NELRNWGVWY TNTLNLDGFR IDAVKHIKYS YTRDWLTHVR DATA SEQUENCE NTTGKPMFAV AEFWKNDLAA IENYLNKTSW NHSVFDVPLH YNLYNASNSG DATA SEQUENCE GYFDMRNILN GSVVQKHPIH AVTFVDNHDS QPGEALESFV QSWFKPLAYA DATA SEQUENCE LILTREQGYP SVFYGDYYGI PTHGVPSMKS KIDPLLQARQ TYAYGTQHDY DATA SEQUENCE FDHHDIIGWT REGDSSHPNS GLATIMSDGP GGNKWMYVGK HKAGQVWRDI DATA SEQUENCE TGNRSGTVTI NADGWGNFTV NGGAVSVWVK Q 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.812 174.700 0.187 0.000 1.109 5 T CA 0.000 62.254 62.100 0.256 0.000 1.349 5 T CB 0.000 68.963 68.868 0.159 0.000 0.612 6 N N 0.807 119.627 118.700 0.200 0.000 2.431 6 N HA 0.418 5.151 4.740 -0.011 0.000 0.265 6 N C 0.649 176.186 175.510 0.046 0.000 1.184 6 N CA -0.297 52.776 53.050 0.039 0.000 0.943 6 N CB 0.637 39.059 38.487 -0.108 0.000 1.080 6 N HN 0.747 nan 8.380 nan 0.000 0.477 7 G N 1.456 110.265 108.800 0.014 0.000 2.483 7 G HA2 0.325 4.279 3.960 -0.011 0.000 0.248 7 G HA3 0.325 4.279 3.960 -0.011 0.000 0.248 7 G C -0.469 174.601 174.900 0.284 0.000 1.248 7 G CA -0.077 45.067 45.100 0.073 0.000 0.838 7 G HN 0.383 nan 8.290 nan 0.000 0.566 8 T N 2.215 116.949 114.554 0.301 0.000 3.109 8 T HA 0.423 4.766 4.350 -0.011 0.000 0.311 8 T C 0.209 174.991 174.700 0.136 0.000 1.011 8 T CA -0.471 61.762 62.100 0.222 0.000 1.026 8 T CB 1.243 70.180 68.868 0.114 0.000 1.047 8 T HN 0.773 nan 8.240 nan 0.000 0.448 9 M N 2.195 121.808 119.600 0.021 0.000 2.649 9 M HA 0.834 5.308 4.480 -0.011 0.000 0.294 9 M C -0.755 175.624 176.300 0.131 0.000 1.206 9 M CA -0.997 54.325 55.300 0.038 0.000 0.928 9 M CB 2.113 34.717 32.600 0.007 0.000 1.571 9 M HN 0.590 nan 8.290 nan 0.000 0.501 10 M N 2.013 121.738 119.600 0.208 0.000 2.271 10 M HA 0.281 4.755 4.480 -0.011 0.000 0.285 10 M C -1.461 175.066 176.300 0.380 0.000 1.059 10 M CA -0.362 55.093 55.300 0.259 0.000 0.940 10 M CB 2.577 35.281 32.600 0.174 0.000 1.636 10 M HN 0.942 nan 8.290 nan 0.000 0.460 11 Q N 3.486 123.503 119.800 0.361 0.000 2.348 11 Q HA 0.035 4.368 4.340 -0.011 0.000 0.251 11 Q C -1.480 174.608 176.000 0.146 0.000 1.113 11 Q CA 0.052 55.905 55.803 0.083 0.000 0.902 11 Q CB 0.385 28.980 28.738 -0.238 0.000 1.333 11 Q HN 0.758 nan 8.270 nan 0.000 0.457 12 Y N 7.349 127.749 120.300 0.167 0.000 2.971 12 Y HA 0.186 4.729 4.550 -0.011 0.000 0.384 12 Y C -1.297 174.768 175.900 0.276 0.000 1.166 12 Y CA -0.369 57.929 58.100 0.330 0.000 1.973 12 Y CB -0.379 38.251 38.460 0.282 0.000 2.082 12 Y HN 0.549 nan 8.280 nan 0.000 0.420 13 F N -0.961 118.780 119.950 -0.349 0.000 2.890 13 F HA 0.500 5.020 4.527 -0.012 0.000 0.326 13 F C -1.864 173.763 175.800 -0.288 0.000 1.143 13 F CA -1.713 55.889 58.000 -0.663 0.000 0.906 13 F CB 0.598 39.218 39.000 -0.633 0.000 1.303 13 F HN 0.026 nan 8.300 nan 0.000 0.447 14 E N 0.957 121.006 120.200 -0.252 0.000 2.433 14 E HA 0.272 4.616 4.350 -0.011 0.000 0.273 14 E C -0.513 176.180 176.600 0.155 0.000 0.950 14 E CA -1.004 55.415 56.400 0.033 0.000 0.796 14 E CB 1.588 31.285 29.700 -0.006 0.000 1.330 14 E HN 0.800 nan 8.360 nan 0.000 0.455 15 W N 0.647 121.990 121.300 0.071 0.000 2.402 15 W HA -0.079 4.579 4.660 -0.003 0.000 0.286 15 W C 0.090 176.458 176.519 -0.251 0.000 1.221 15 W CA 1.403 58.712 57.345 -0.061 0.000 1.257 15 W CB 0.177 29.558 29.460 -0.132 0.000 1.120 15 W HN 0.736 nan 8.180 nan 0.000 0.551 16 H N 0.014 119.169 119.070 0.141 0.000 2.550 16 H HA 0.130 4.679 4.556 -0.012 0.000 0.304 16 H C 0.191 175.495 175.328 -0.041 0.000 1.086 16 H CA -0.623 55.456 56.048 0.052 0.000 1.089 16 H CB -0.373 29.488 29.762 0.165 0.000 1.528 16 H HN -0.228 nan 8.280 nan 0.000 0.539 17 L N 3.093 124.269 121.223 -0.078 0.000 2.483 17 L HA 0.097 4.430 4.340 -0.011 0.000 0.275 17 L C -1.749 175.035 176.870 -0.143 0.000 1.220 17 L CA -2.009 52.736 54.840 -0.158 0.000 0.833 17 L CB 0.266 42.121 42.059 -0.339 0.000 1.102 17 L HN 0.185 nan 8.230 nan 0.000 0.490 18 P HA 0.027 nan 4.420 nan 0.000 0.275 18 P C -0.893 176.305 177.300 -0.170 0.000 1.228 18 P CA -0.407 62.630 63.100 -0.106 0.000 0.786 18 P CB 0.376 32.039 31.700 -0.062 0.000 0.927 19 N N 2.063 120.662 118.700 -0.168 0.000 3.124 19 N HA -0.001 4.732 4.740 -0.011 0.000 0.284 19 N C -0.127 175.291 175.510 -0.153 0.000 1.209 19 N CA -0.364 52.559 53.050 -0.212 0.000 1.149 19 N CB -0.062 38.305 38.487 -0.199 0.000 1.434 19 N HN 0.279 nan 8.380 nan 0.000 0.529 20 D N 0.992 121.309 120.400 -0.138 0.000 2.469 20 D HA 0.123 4.756 4.640 -0.011 0.000 0.213 20 D C 1.131 177.383 176.300 -0.081 0.000 1.135 20 D CA 0.084 54.031 54.000 -0.089 0.000 0.834 20 D CB -0.072 40.694 40.800 -0.058 0.000 1.009 20 D HN 0.382 nan 8.370 nan 0.000 0.507 21 G N 0.847 109.574 108.800 -0.122 0.000 2.179 21 G HA2 -0.365 3.589 3.960 -0.011 0.000 0.257 21 G HA3 -0.365 3.589 3.960 -0.011 0.000 0.257 21 G C 0.421 175.297 174.900 -0.039 0.000 1.010 21 G CA 0.524 45.567 45.100 -0.096 0.000 0.736 21 G HN 0.451 nan 8.290 nan 0.000 0.513 22 N N -1.212 117.471 118.700 -0.027 0.000 2.200 22 N HA 0.249 4.983 4.740 -0.011 0.000 0.224 22 N C 1.199 176.737 175.510 0.045 0.000 1.179 22 N CA 0.179 53.241 53.050 0.020 0.000 0.877 22 N CB 0.123 38.622 38.487 0.019 0.000 1.072 22 N HN 0.427 nan 8.380 nan 0.000 0.519 23 H N -0.606 118.385 119.070 -0.131 0.000 2.389 23 H HA -0.021 4.529 4.556 -0.011 0.000 0.299 23 H C 1.069 176.384 175.328 -0.022 0.000 1.081 23 H CA 1.779 57.742 56.048 -0.142 0.000 1.345 23 H CB 0.047 29.638 29.762 -0.284 0.000 1.393 23 H HN 0.353 nan 8.280 nan 0.000 0.520 24 W N 0.501 121.832 121.300 0.050 0.000 2.388 24 W HA -0.102 4.550 4.660 -0.012 0.000 0.294 24 W C 2.256 178.737 176.519 -0.064 0.000 1.212 24 W CA 0.694 58.011 57.345 -0.045 0.000 1.271 24 W CB -0.166 29.294 29.460 0.001 0.000 1.126 24 W HN 0.270 nan 8.180 nan 0.000 0.535 25 N N 0.233 119.045 118.700 0.188 0.000 2.166 25 N HA -0.130 4.603 4.740 -0.011 0.000 0.186 25 N C 1.768 177.310 175.510 0.052 0.000 1.019 25 N CA 0.942 54.051 53.050 0.098 0.000 0.856 25 N CB -0.235 38.297 38.487 0.075 0.000 0.993 25 N HN 0.147 nan 8.380 nan 0.000 0.426 26 R N 0.856 121.379 120.500 0.039 0.000 2.075 26 R HA -0.028 4.305 4.340 -0.011 0.000 0.232 26 R C 2.303 178.625 176.300 0.036 0.000 1.126 26 R CA 0.691 56.815 56.100 0.041 0.000 0.963 26 R CB -0.480 29.858 30.300 0.063 0.000 0.858 26 R HN 0.271 nan 8.270 nan 0.000 0.435 27 L N 0.939 122.143 121.223 -0.031 0.000 2.012 27 L HA -0.232 4.101 4.340 -0.011 0.000 0.210 27 L C 2.836 179.615 176.870 -0.152 0.000 1.073 27 L CA 1.458 56.154 54.840 -0.240 0.000 0.748 27 L CB -0.318 41.588 42.059 -0.255 0.000 0.891 27 L HN 0.206 nan 8.230 nan 0.000 0.431 28 R N -0.008 120.459 120.500 -0.055 0.000 2.094 28 R HA -0.231 4.103 4.340 -0.011 0.000 0.239 28 R C 1.520 177.797 176.300 -0.038 0.000 1.137 28 R CA 2.325 58.399 56.100 -0.045 0.000 0.943 28 R CB -0.289 30.006 30.300 -0.007 0.000 0.850 28 R HN 0.408 nan 8.270 nan 0.000 0.433 29 D N -0.266 120.125 120.400 -0.014 0.000 2.363 29 D HA -0.073 4.560 4.640 -0.011 0.000 0.220 29 D C 0.804 177.108 176.300 0.007 0.000 0.994 29 D CA 0.753 54.752 54.000 -0.002 0.000 0.890 29 D CB -0.024 40.782 40.800 0.010 0.000 0.906 29 D HN 0.279 nan 8.370 nan 0.000 0.530 30 D N -0.375 120.025 120.400 -0.000 0.000 2.389 30 D HA 0.161 4.794 4.640 -0.011 0.000 0.206 30 D C 1.944 178.240 176.300 -0.007 0.000 1.055 30 D CA 0.278 54.301 54.000 0.039 0.000 0.856 30 D CB 0.314 41.188 40.800 0.123 0.000 0.957 30 D HN -0.022 nan 8.370 nan 0.000 0.509 31 A N 1.052 123.834 122.820 -0.063 0.000 1.884 31 A HA -0.186 4.127 4.320 -0.011 0.000 0.219 31 A C 2.363 179.923 177.584 -0.040 0.000 1.197 31 A CA 2.590 54.581 52.037 -0.076 0.000 0.637 31 A CB -1.064 17.885 19.000 -0.085 0.000 0.827 31 A HN 0.276 nan 8.150 nan 0.000 0.450 32 A N -0.069 122.738 122.820 -0.022 0.000 1.883 32 A HA -0.256 4.057 4.320 -0.011 0.000 0.217 32 A C 1.984 179.571 177.584 0.004 0.000 1.186 32 A CA 2.363 54.393 52.037 -0.011 0.000 0.624 32 A CB -0.862 18.135 19.000 -0.006 0.000 0.822 32 A HN 0.685 nan 8.150 nan 0.000 0.444 33 N N -0.371 118.344 118.700 0.025 0.000 2.043 33 N HA -0.149 4.584 4.740 -0.011 0.000 0.193 33 N C 1.460 176.996 175.510 0.043 0.000 1.037 33 N CA 1.670 54.751 53.050 0.053 0.000 0.851 33 N CB -0.360 38.188 38.487 0.100 0.000 1.027 33 N HN 0.215 nan 8.380 nan 0.000 0.422 34 L N 1.572 122.813 121.223 0.030 0.000 2.013 34 L HA -0.158 4.175 4.340 -0.011 0.000 0.212 34 L C 2.355 179.212 176.870 -0.021 0.000 1.073 34 L CA 1.660 56.495 54.840 -0.008 0.000 0.753 34 L CB -1.263 40.776 42.059 -0.032 0.000 0.890 34 L HN 0.351 nan 8.230 nan 0.000 0.432 35 K N -0.433 119.955 120.400 -0.020 0.000 2.032 35 K HA -0.209 4.104 4.320 -0.011 0.000 0.209 35 K C 2.232 178.827 176.600 -0.008 0.000 1.048 35 K CA 1.894 58.169 56.287 -0.020 0.000 0.927 35 K CB -0.093 32.392 32.500 -0.024 0.000 0.712 35 K HN 0.467 nan 8.250 nan 0.000 0.441 36 S N 0.179 115.880 115.700 0.001 0.000 2.423 36 S HA -0.037 4.427 4.470 -0.011 0.000 0.231 36 S C 1.542 176.149 174.600 0.013 0.000 1.014 36 S CA 0.669 58.873 58.200 0.007 0.000 0.965 36 S CB -0.022 63.186 63.200 0.013 0.000 0.785 36 S HN 0.207 nan 8.310 nan 0.000 0.495 37 K N 0.798 121.206 120.400 0.012 0.000 2.418 37 K HA 0.256 4.570 4.320 -0.011 0.000 0.195 37 K C 1.543 178.143 176.600 0.000 0.000 1.035 37 K CA 0.748 57.044 56.287 0.014 0.000 1.003 37 K CB -0.170 32.340 32.500 0.016 0.000 0.793 37 K HN 0.638 nan 8.250 nan 0.000 0.494 38 G N 0.828 109.626 108.800 -0.003 0.000 2.211 38 G HA2 -0.169 3.785 3.960 -0.011 0.000 0.201 38 G HA3 -0.169 3.785 3.960 -0.011 0.000 0.201 38 G C 0.065 174.966 174.900 0.002 0.000 0.997 38 G CA -0.488 44.615 45.100 0.006 0.000 0.652 38 G HN 0.105 nan 8.290 nan 0.000 0.500 39 I N 2.922 123.479 120.570 -0.022 0.000 2.598 39 I HA 0.254 4.417 4.170 -0.011 0.000 0.284 39 I C 1.810 177.918 176.117 -0.016 0.000 1.140 39 I CA 1.520 62.807 61.300 -0.021 0.000 1.420 39 I CB 0.639 38.610 38.000 -0.049 0.000 1.387 39 I HN 0.357 nan 8.210 nan 0.000 0.553 40 T N 1.736 116.290 114.554 0.000 0.000 3.010 40 T HA 0.583 4.927 4.350 -0.011 0.000 0.257 40 T C 0.367 175.026 174.700 -0.067 0.000 1.020 40 T CA 0.056 62.146 62.100 -0.016 0.000 0.938 40 T CB 0.495 69.372 68.868 0.016 0.000 1.049 40 T HN 0.706 nan 8.240 nan 0.000 0.522 41 A N 0.447 123.210 122.820 -0.094 0.000 2.547 41 A HA 0.710 5.023 4.320 -0.011 0.000 0.297 41 A C -1.528 175.937 177.584 -0.199 0.000 1.056 41 A CA -0.673 51.195 52.037 -0.281 0.000 0.688 41 A CB 1.895 20.595 19.000 -0.499 0.000 1.282 41 A HN 0.252 nan 8.150 nan 0.000 0.400 42 V N 1.814 121.600 119.914 -0.214 0.000 2.531 42 V HA 0.479 4.592 4.120 -0.011 0.000 0.301 42 V C -1.099 175.117 176.094 0.203 0.000 1.034 42 V CA -0.331 61.984 62.300 0.025 0.000 0.865 42 V CB 1.712 33.525 31.823 -0.016 0.000 0.995 42 V HN 0.979 nan 8.190 nan 0.000 0.424 43 W N 8.665 130.108 121.300 0.239 0.000 2.342 43 W HA 0.647 5.299 4.660 -0.014 0.000 0.310 43 W C -0.242 176.536 176.519 0.432 0.000 1.128 43 W CA -1.762 55.827 57.345 0.406 0.000 1.322 43 W CB 0.493 30.275 29.460 0.538 0.000 1.251 43 W HN 0.616 nan 8.180 nan 0.000 0.439 44 I N 6.537 127.423 120.570 0.527 0.000 2.532 44 I HA 0.565 4.728 4.170 -0.011 0.000 0.292 44 I C -1.817 174.284 176.117 -0.027 0.000 1.014 44 I CA -2.490 58.970 61.300 0.266 0.000 1.340 44 I CB 1.056 39.220 38.000 0.274 0.000 1.422 44 I HN 0.227 nan 8.210 nan 0.000 0.528 45 P HA 0.231 nan 4.420 nan 0.000 0.272 45 P C -2.604 174.269 177.300 -0.713 0.000 1.240 45 P CA -1.414 60.802 63.100 -1.473 0.000 0.791 45 P CB -0.634 29.659 31.700 -2.345 0.000 0.978 46 P HA -0.088 nan 4.420 nan 0.000 0.257 46 P C 0.405 177.217 177.300 -0.813 0.000 1.162 46 P CA 0.957 63.365 63.100 -1.153 0.000 0.762 46 P CB -0.274 30.646 31.700 -1.300 0.000 0.753 47 A N 3.579 126.030 122.820 -0.615 0.000 2.275 47 A HA 0.128 4.442 4.320 -0.011 0.000 0.212 47 A C 0.255 177.910 177.584 0.118 0.000 1.201 47 A CA -0.166 51.902 52.037 0.052 0.000 0.843 47 A CB -0.603 18.529 19.000 0.220 0.000 0.873 47 A HN 0.666 nan 8.150 nan 0.000 0.492 48 W N -1.104 120.335 121.300 0.231 0.000 2.353 48 W HA 0.717 5.369 4.660 -0.014 0.000 0.377 48 W C -0.008 176.598 176.519 0.144 0.000 1.375 48 W CA -1.743 55.709 57.345 0.179 0.000 1.503 48 W CB 0.201 29.702 29.460 0.068 0.000 1.345 48 W HN -0.167 nan 8.180 nan 0.000 0.683 49 K N 1.080 121.763 120.400 0.471 0.000 2.339 49 K HA 0.433 4.746 4.320 -0.011 0.000 0.286 49 K C 0.284 177.121 176.600 0.394 0.000 1.050 49 K CA 0.239 56.745 56.287 0.365 0.000 0.956 49 K CB 0.523 33.286 32.500 0.440 0.000 0.990 49 K HN 0.690 nan 8.250 nan 0.000 0.475 50 G N 0.956 109.876 108.800 0.200 0.000 2.574 50 G HA2 0.068 4.021 3.960 -0.011 0.000 0.248 50 G HA3 0.068 4.021 3.960 -0.011 0.000 0.248 50 G C 0.524 175.482 174.900 0.095 0.000 1.422 50 G CA 0.064 45.252 45.100 0.147 0.000 1.051 50 G HN 0.680 nan 8.290 nan 0.000 0.560 51 T N -2.778 111.775 114.554 -0.002 0.000 3.085 51 T HA 0.254 4.597 4.350 -0.011 0.000 0.263 51 T C 0.958 175.585 174.700 -0.122 0.000 1.127 51 T CA 1.019 63.065 62.100 -0.090 0.000 1.103 51 T CB -0.367 68.442 68.868 -0.098 0.000 0.921 51 T HN 1.141 nan 8.240 nan 0.000 0.510 52 S N -1.037 114.608 115.700 -0.091 0.000 2.661 52 S HA 0.354 4.818 4.470 -0.011 0.000 0.268 52 S C 0.517 175.052 174.600 -0.107 0.000 1.162 52 S CA -0.776 57.363 58.200 -0.102 0.000 0.817 52 S CB 1.592 64.731 63.200 -0.101 0.000 1.141 52 S HN 0.059 nan 8.310 nan 0.000 0.477 53 Q N 0.627 120.360 119.800 -0.112 0.000 2.167 53 Q HA -0.083 4.250 4.340 -0.011 0.000 0.202 53 Q C 1.436 177.308 176.000 -0.213 0.000 0.970 53 Q CA 1.815 57.532 55.803 -0.142 0.000 0.855 53 Q CB -0.473 28.195 28.738 -0.117 0.000 0.911 53 Q HN 0.793 nan 8.270 nan 0.000 0.438 54 N N 0.694 119.282 118.700 -0.186 0.000 2.309 54 N HA -0.109 4.624 4.740 -0.011 0.000 0.182 54 N C 0.089 175.433 175.510 -0.276 0.000 1.018 54 N CA -0.020 52.900 53.050 -0.217 0.000 0.876 54 N CB 0.019 38.416 38.487 -0.149 0.000 0.972 54 N HN 0.218 nan 8.380 nan 0.000 0.434 55 D N 0.825 121.086 120.400 -0.232 0.000 2.533 55 D HA -0.065 4.568 4.640 -0.011 0.000 0.236 55 D C 1.122 177.195 176.300 -0.379 0.000 1.137 55 D CA 0.114 53.977 54.000 -0.229 0.000 0.867 55 D CB 1.320 42.044 40.800 -0.126 0.000 1.170 55 D HN -0.160 nan 8.370 nan 0.000 0.474 56 V N 3.531 123.174 119.914 -0.452 0.000 2.759 56 V HA -0.005 4.108 4.120 -0.011 0.000 0.256 56 V C 1.933 177.756 176.094 -0.452 0.000 1.080 56 V CA 1.767 63.732 62.300 -0.559 0.000 1.101 56 V CB -0.456 30.830 31.823 -0.894 0.000 0.698 56 V HN 0.934 nan 8.190 nan 0.000 0.477 57 G N -1.960 106.629 108.800 -0.353 0.000 2.480 57 G HA2 -0.247 3.706 3.960 -0.011 0.000 0.193 57 G HA3 -0.247 3.706 3.960 -0.011 0.000 0.193 57 G C 0.527 175.343 174.900 -0.141 0.000 1.004 57 G CA 0.121 44.997 45.100 -0.373 0.000 0.696 57 G HN 0.370 nan 8.290 nan 0.000 0.478 58 Y N 1.957 122.370 120.300 0.189 0.000 2.616 58 Y HA 0.226 4.772 4.550 -0.006 0.000 0.296 58 Y C 2.618 178.745 175.900 0.377 0.000 1.154 58 Y CA 1.189 59.495 58.100 0.344 0.000 1.325 58 Y CB -0.326 38.372 38.460 0.398 0.000 1.007 58 Y HN 0.319 nan 8.280 nan 0.000 0.542 59 G N 0.184 109.179 108.800 0.324 0.000 2.448 59 G HA2 0.069 4.022 3.960 -0.011 0.000 0.218 59 G HA3 0.069 4.022 3.960 -0.011 0.000 0.218 59 G C 0.807 175.728 174.900 0.035 0.000 1.135 59 G CA 0.236 45.394 45.100 0.097 0.000 0.784 59 G HN 0.426 nan 8.290 nan 0.000 0.543 60 A N -1.217 121.736 122.820 0.222 0.000 1.867 60 A HA -0.215 4.098 4.320 -0.011 0.000 0.248 60 A C 0.579 178.158 177.584 -0.008 0.000 1.313 60 A CA 1.148 53.244 52.037 0.098 0.000 0.732 60 A CB -1.844 17.045 19.000 -0.185 0.000 1.196 60 A HN 1.041 nan 8.150 nan 0.000 0.275 61 Y N 1.280 121.607 120.300 0.045 0.000 2.239 61 Y HA 0.391 4.934 4.550 -0.012 0.000 0.293 61 Y C 0.765 176.780 175.900 0.192 0.000 1.126 61 Y CA 1.234 59.429 58.100 0.158 0.000 1.128 61 Y CB 0.519 39.094 38.460 0.191 0.000 1.066 61 Y HN 0.610 nan 8.280 nan 0.000 0.516 62 D N 0.074 120.382 120.400 -0.153 0.000 2.473 62 D HA 0.231 4.864 4.640 -0.011 0.000 0.253 62 D C 0.234 176.389 176.300 -0.242 0.000 1.233 62 D CA -0.157 53.624 54.000 -0.364 0.000 0.908 62 D CB 0.839 41.423 40.800 -0.361 0.000 1.170 62 D HN 0.315 nan 8.370 nan 0.000 0.558 63 L N 2.646 123.511 121.223 -0.596 0.000 2.362 63 L HA -0.069 4.264 4.340 -0.011 0.000 0.219 63 L C 0.907 177.682 176.870 -0.159 0.000 1.134 63 L CA 0.743 55.164 54.840 -0.697 0.000 0.807 63 L CB -0.248 40.753 42.059 -1.765 0.000 0.927 63 L HN 0.494 nan 8.230 nan 0.000 0.447 64 Y N -1.424 118.807 120.300 -0.114 0.000 2.468 64 Y HA 0.095 4.638 4.550 -0.011 0.000 0.268 64 Y C 0.595 176.705 175.900 0.350 0.000 1.177 64 Y CA -0.412 57.660 58.100 -0.046 0.000 1.265 64 Y CB 0.150 38.375 38.460 -0.391 0.000 1.103 64 Y HN -0.001 nan 8.280 nan 0.000 0.522 65 D N 0.593 121.280 120.400 0.478 0.000 2.477 65 D HA 0.222 4.855 4.640 -0.011 0.000 0.239 65 D C -0.280 176.319 176.300 0.498 0.000 1.102 65 D CA -0.123 54.236 54.000 0.598 0.000 0.901 65 D CB 0.347 41.466 40.800 0.530 0.000 1.026 65 D HN 0.196 nan 8.370 nan 0.000 0.515 66 L N 2.950 124.452 121.223 0.465 0.000 2.888 66 L HA 0.362 4.695 4.340 -0.011 0.000 0.237 66 L C 1.294 178.323 176.870 0.264 0.000 1.288 66 L CA -0.198 54.864 54.840 0.370 0.000 1.110 66 L CB -0.151 42.104 42.059 0.326 0.000 1.441 66 L HN 0.667 nan 8.230 nan 0.000 0.474 67 G N 0.814 109.761 108.800 0.245 0.000 2.165 67 G HA2 -0.268 3.685 3.960 -0.011 0.000 0.226 67 G HA3 -0.268 3.685 3.960 -0.011 0.000 0.226 67 G C 0.471 175.417 174.900 0.076 0.000 1.035 67 G CA 0.467 45.673 45.100 0.177 0.000 0.744 67 G HN 0.601 nan 8.290 nan 0.000 0.501 68 E N -1.310 118.884 120.200 -0.011 0.000 2.399 68 E HA 0.414 4.757 4.350 -0.011 0.000 0.205 68 E C 0.193 176.476 176.600 -0.529 0.000 0.906 68 E CA -0.223 55.982 56.400 -0.325 0.000 0.998 68 E CB 0.372 29.757 29.700 -0.525 0.000 1.002 68 E HN 0.367 nan 8.360 nan 0.000 0.501 69 F N 0.896 120.956 119.950 0.183 0.000 2.538 69 F HA 0.354 4.874 4.527 -0.012 0.000 0.325 69 F C 0.282 176.169 175.800 0.145 0.000 1.066 69 F CA -1.330 56.764 58.000 0.158 0.000 0.946 69 F CB 0.934 40.039 39.000 0.174 0.000 1.199 69 F HN -0.194 nan 8.300 nan 0.000 0.473 70 N N 2.689 121.576 118.700 0.310 0.000 2.448 70 N HA 0.134 4.868 4.740 -0.011 0.000 0.250 70 N C -1.253 174.380 175.510 0.206 0.000 1.136 70 N CA 0.237 53.407 53.050 0.200 0.000 0.953 70 N CB -0.077 38.496 38.487 0.145 0.000 1.251 70 N HN 0.673 nan 8.380 nan 0.000 0.502 71 Q N 1.674 121.594 119.800 0.201 0.000 2.379 71 Q HA 0.296 4.629 4.340 -0.011 0.000 0.278 71 Q C -0.402 175.632 176.000 0.057 0.000 1.068 71 Q CA -0.904 55.005 55.803 0.176 0.000 0.816 71 Q CB 1.716 30.674 28.738 0.367 0.000 1.387 71 Q HN 0.214 nan 8.270 nan 0.000 0.413 72 K N 0.007 120.362 120.400 -0.076 0.000 3.071 72 K HA -0.226 4.087 4.320 -0.011 0.000 0.265 72 K C 0.430 176.986 176.600 -0.074 0.000 1.060 72 K CA 1.072 57.270 56.287 -0.148 0.000 0.767 72 K CB -1.923 30.462 32.500 -0.191 0.000 1.241 72 K HN 1.223 nan 8.250 nan 0.000 0.486 73 G N -1.133 107.645 108.800 -0.038 0.000 2.155 73 G HA2 -0.337 3.616 3.960 -0.011 0.000 0.257 73 G HA3 -0.337 3.616 3.960 -0.011 0.000 0.257 73 G C 0.128 175.023 174.900 -0.008 0.000 0.983 73 G CA 1.363 46.448 45.100 -0.024 0.000 0.676 73 G HN 0.906 nan 8.290 nan 0.000 0.528 74 T N -2.913 111.649 114.554 0.015 0.000 2.830 74 T HA 0.508 4.851 4.350 -0.011 0.000 0.322 74 T C 0.920 175.659 174.700 0.064 0.000 1.501 74 T CA 0.435 62.549 62.100 0.023 0.000 1.036 74 T CB 1.495 70.359 68.868 -0.007 0.000 1.379 74 T HN 0.511 nan 8.240 nan 0.000 0.493 75 V N 2.358 122.308 119.914 0.061 0.000 2.484 75 V HA 0.251 4.364 4.120 -0.011 0.000 0.236 75 V C 1.483 177.627 176.094 0.082 0.000 1.062 75 V CA 0.978 63.328 62.300 0.084 0.000 1.081 75 V CB -0.535 31.324 31.823 0.061 0.000 0.751 75 V HN 0.894 nan 8.190 nan 0.000 0.484 76 R N 1.970 122.502 120.500 0.055 0.000 2.784 76 R HA 0.215 4.549 4.340 -0.011 0.000 0.266 76 R C 0.305 176.623 176.300 0.031 0.000 1.044 76 R CA 0.429 56.564 56.100 0.060 0.000 1.151 76 R CB 0.030 30.350 30.300 0.034 0.000 1.037 76 R HN 0.457 nan 8.270 nan 0.000 0.478 77 T N -1.681 112.896 114.554 0.039 0.000 2.852 77 T HA 0.120 4.463 4.350 -0.011 0.000 0.281 77 T C 1.080 175.629 174.700 -0.252 0.000 0.993 77 T CA -0.643 61.421 62.100 -0.061 0.000 0.933 77 T CB 0.937 69.815 68.868 0.017 0.000 1.187 77 T HN 0.781 nan 8.240 nan 0.000 0.559 78 K N -0.611 119.470 120.400 -0.531 0.000 2.103 78 K HA -0.175 4.138 4.320 -0.011 0.000 0.207 78 K C 1.556 177.677 176.600 -0.798 0.000 1.048 78 K CA 1.573 57.413 56.287 -0.744 0.000 0.930 78 K CB -0.389 31.450 32.500 -1.102 0.000 0.716 78 K HN 0.714 nan 8.250 nan 0.000 0.444 79 Y N -0.553 119.482 120.300 -0.442 0.000 2.519 79 Y HA 0.247 4.789 4.550 -0.012 0.000 0.287 79 Y C 1.284 176.809 175.900 -0.626 0.000 1.128 79 Y CA 0.430 58.088 58.100 -0.738 0.000 1.282 79 Y CB 0.477 38.061 38.460 -1.460 0.000 1.027 79 Y HN 0.281 nan 8.280 nan 0.000 0.551 80 G N -0.678 108.049 108.800 -0.121 0.000 2.340 80 G HA2 0.209 4.162 3.960 -0.011 0.000 0.282 80 G HA3 0.209 4.162 3.960 -0.011 0.000 0.282 80 G C -0.626 174.457 174.900 0.305 0.000 1.312 80 G CA -0.607 44.579 45.100 0.143 0.000 0.942 80 G HN 0.183 nan 8.290 nan 0.000 0.495 81 T N -2.039 112.684 114.554 0.281 0.000 2.862 81 T HA 0.557 4.900 4.350 -0.011 0.000 0.276 81 T C 1.519 176.325 174.700 0.177 0.000 0.974 81 T CA 0.609 62.824 62.100 0.191 0.000 0.966 81 T CB 1.779 70.707 68.868 0.101 0.000 1.072 81 T HN 1.030 nan 8.240 nan 0.000 0.538 82 R N 0.524 121.076 120.500 0.086 0.000 2.081 82 R HA -0.064 4.269 4.340 -0.011 0.000 0.235 82 R C 2.570 178.848 176.300 -0.036 0.000 1.131 82 R CA 2.225 58.336 56.100 0.019 0.000 0.960 82 R CB -1.162 29.151 30.300 0.021 0.000 0.856 82 R HN 0.666 nan 8.270 nan 0.000 0.436 83 S N -0.187 115.511 115.700 -0.003 0.000 2.359 83 S HA -0.207 4.256 4.470 -0.011 0.000 0.224 83 S C 1.914 176.503 174.600 -0.018 0.000 1.035 83 S CA 1.613 59.805 58.200 -0.013 0.000 1.018 83 S CB -0.207 62.997 63.200 0.007 0.000 0.876 83 S HN 0.614 nan 8.310 nan 0.000 0.448 84 Q N -0.012 119.814 119.800 0.043 0.000 2.119 84 Q HA -0.073 4.260 4.340 -0.011 0.000 0.201 84 Q C 2.226 178.212 176.000 -0.024 0.000 0.972 84 Q CA 1.458 57.316 55.803 0.092 0.000 0.847 84 Q CB -0.331 28.550 28.738 0.238 0.000 0.903 84 Q HN 0.534 nan 8.270 nan 0.000 0.433 85 L N 0.905 121.953 121.223 -0.293 0.000 1.994 85 L HA -0.222 4.111 4.340 -0.011 0.000 0.208 85 L C 2.085 178.652 176.870 -0.505 0.000 1.071 85 L CA 1.866 56.145 54.840 -0.935 0.000 0.745 85 L CB -0.574 40.803 42.059 -1.137 0.000 0.892 85 L HN 0.162 nan 8.230 nan 0.000 0.431 86 Q N -0.293 119.325 119.800 -0.304 0.000 2.135 86 Q HA -0.156 4.177 4.340 -0.011 0.000 0.204 86 Q C 2.062 177.962 176.000 -0.167 0.000 0.981 86 Q CA 1.484 57.156 55.803 -0.218 0.000 0.856 86 Q CB -0.604 28.045 28.738 -0.148 0.000 0.902 86 Q HN 0.746 nan 8.270 nan 0.000 0.425 87 G N 0.667 109.392 108.800 -0.124 0.000 2.422 87 G HA2 -0.130 3.823 3.960 -0.011 0.000 0.218 87 G HA3 -0.130 3.823 3.960 -0.011 0.000 0.218 87 G C 1.489 176.336 174.900 -0.089 0.000 1.140 87 G CA 0.849 45.901 45.100 -0.080 0.000 0.775 87 G HN 0.412 nan 8.290 nan 0.000 0.545 88 A N 0.165 122.914 122.820 -0.117 0.000 1.872 88 A HA 0.175 4.488 4.320 -0.011 0.000 0.214 88 A C 2.560 180.053 177.584 -0.153 0.000 1.187 88 A CA 1.505 53.476 52.037 -0.109 0.000 0.614 88 A CB -0.568 18.389 19.000 -0.073 0.000 0.826 88 A HN 0.200 nan 8.150 nan 0.000 0.442 89 V N 0.063 119.853 119.914 -0.207 0.000 2.343 89 V HA -0.238 3.875 4.120 -0.011 0.000 0.247 89 V C 2.750 178.757 176.094 -0.146 0.000 1.051 89 V CA 2.506 64.691 62.300 -0.192 0.000 1.036 89 V CB -1.222 30.465 31.823 -0.227 0.000 0.654 89 V HN 0.610 nan 8.190 nan 0.000 0.451 90 T N -0.890 113.585 114.554 -0.131 0.000 2.746 90 T HA -0.218 4.125 4.350 -0.011 0.000 0.267 90 T C 2.140 176.787 174.700 -0.089 0.000 1.039 90 T CA 1.897 63.935 62.100 -0.102 0.000 1.142 90 T CB -0.313 68.502 68.868 -0.087 0.000 0.866 90 T HN 0.494 nan 8.240 nan 0.000 0.444 91 S N 0.591 116.239 115.700 -0.087 0.000 2.356 91 S HA -0.012 4.451 4.470 -0.011 0.000 0.223 91 S C 2.016 176.566 174.600 -0.084 0.000 1.032 91 S CA 0.903 59.058 58.200 -0.076 0.000 1.005 91 S CB -0.480 62.678 63.200 -0.070 0.000 0.867 91 S HN 0.410 nan 8.310 nan 0.000 0.449 92 L N 0.966 122.127 121.223 -0.104 0.000 2.017 92 L HA -0.098 4.236 4.340 -0.011 0.000 0.208 92 L C 2.807 179.620 176.870 -0.095 0.000 1.073 92 L CA 1.172 55.947 54.840 -0.109 0.000 0.745 92 L CB -0.477 41.503 42.059 -0.131 0.000 0.894 92 L HN 0.189 nan 8.230 nan 0.000 0.432 93 K N 0.398 120.740 120.400 -0.096 0.000 2.026 93 K HA -0.155 4.158 4.320 -0.011 0.000 0.208 93 K C 1.743 178.300 176.600 -0.071 0.000 1.048 93 K CA 1.602 57.837 56.287 -0.087 0.000 0.929 93 K CB -0.741 31.704 32.500 -0.092 0.000 0.713 93 K HN 0.476 nan 8.250 nan 0.000 0.439 94 N N 0.855 119.515 118.700 -0.067 0.000 2.381 94 N HA -0.081 4.652 4.740 -0.011 0.000 0.182 94 N C 0.980 176.459 175.510 -0.050 0.000 1.025 94 N CA 0.335 53.352 53.050 -0.055 0.000 0.888 94 N CB 0.029 38.486 38.487 -0.051 0.000 0.965 94 N HN 0.182 nan 8.380 nan 0.000 0.438 95 N N 0.148 118.815 118.700 -0.055 0.000 2.268 95 N HA 0.053 4.786 4.740 -0.011 0.000 0.204 95 N C 0.544 176.024 175.510 -0.050 0.000 1.124 95 N CA 0.250 53.271 53.050 -0.049 0.000 0.838 95 N CB 0.893 39.350 38.487 -0.050 0.000 0.994 95 N HN 0.221 nan 8.380 nan 0.000 0.489 96 G N 1.381 110.148 108.800 -0.054 0.000 2.198 96 G HA2 -0.268 3.685 3.960 -0.011 0.000 0.260 96 G HA3 -0.268 3.685 3.960 -0.011 0.000 0.260 96 G C -0.002 174.862 174.900 -0.060 0.000 1.025 96 G CA 0.009 45.077 45.100 -0.053 0.000 0.769 96 G HN 0.335 nan 8.290 nan 0.000 0.507 97 I N 0.305 120.831 120.570 -0.074 0.000 2.377 97 I HA 0.294 4.457 4.170 -0.011 0.000 0.293 97 I C 0.776 176.824 176.117 -0.115 0.000 0.987 97 I CA -0.806 60.439 61.300 -0.091 0.000 1.185 97 I CB 1.426 39.368 38.000 -0.097 0.000 1.341 97 I HN 0.114 nan 8.210 nan 0.000 0.455 98 Q N 4.021 123.736 119.800 -0.142 0.000 2.354 98 Q HA 0.419 4.752 4.340 -0.011 0.000 0.244 98 Q C -0.979 174.871 176.000 -0.251 0.000 0.969 98 Q CA -0.473 55.228 55.803 -0.169 0.000 0.885 98 Q CB 2.021 30.667 28.738 -0.153 0.000 1.241 98 Q HN 0.406 nan 8.270 nan 0.000 0.461 99 V N 2.708 122.525 119.914 -0.162 0.000 2.378 99 V HA 0.251 4.364 4.120 -0.011 0.000 0.288 99 V C -1.256 174.896 176.094 0.097 0.000 1.016 99 V CA -0.850 61.390 62.300 -0.101 0.000 0.840 99 V CB 0.499 32.267 31.823 -0.092 0.000 0.994 99 V HN 0.563 nan 8.190 nan 0.000 0.431 100 Y N 2.656 123.044 120.300 0.147 0.000 2.331 100 Y HA 0.706 5.249 4.550 -0.011 0.000 0.338 100 Y C 0.844 176.931 175.900 0.313 0.000 0.976 100 Y CA -1.322 56.898 58.100 0.201 0.000 1.137 100 Y CB 1.699 40.340 38.460 0.302 0.000 1.172 100 Y HN 0.706 nan 8.280 nan 0.000 0.478 101 G N 2.442 111.508 108.800 0.444 0.000 2.377 101 G HA2 0.180 4.133 3.960 -0.011 0.000 0.299 101 G HA3 0.180 4.133 3.960 -0.011 0.000 0.299 101 G C -0.552 174.804 174.900 0.760 0.000 1.150 101 G CA -0.511 44.911 45.100 0.536 0.000 0.847 101 G HN 0.517 nan 8.290 nan 0.000 0.501 102 D N -0.085 120.773 120.400 0.763 0.000 2.362 102 D HA 0.312 4.945 4.640 -0.011 0.000 0.242 102 D C -0.457 176.374 176.300 0.886 0.000 1.132 102 D CA 0.204 54.647 54.000 0.740 0.000 0.907 102 D CB 1.733 42.925 40.800 0.654 0.000 1.195 102 D HN 0.007 nan 8.370 nan 0.000 0.429 103 V N 3.138 123.453 119.914 0.668 0.000 2.482 103 V HA 0.231 4.344 4.120 -0.011 0.000 0.295 103 V C -0.183 176.048 176.094 0.228 0.000 1.026 103 V CA -0.822 61.759 62.300 0.468 0.000 0.856 103 V CB 1.993 33.892 31.823 0.126 0.000 1.001 103 V HN 0.317 nan 8.190 nan 0.000 0.424 104 V N 6.667 126.571 119.914 -0.016 0.000 2.326 104 V HA 0.414 4.527 4.120 -0.011 0.000 0.281 104 V C 0.332 176.094 176.094 -0.553 0.000 1.015 104 V CA -0.059 62.141 62.300 -0.166 0.000 0.823 104 V CB 1.413 33.267 31.823 0.053 0.000 1.009 104 V HN 0.940 nan 8.190 nan 0.000 0.436 105 M N 2.297 121.625 119.600 -0.452 0.000 2.300 105 M HA 0.176 4.650 4.480 -0.011 0.000 0.313 105 M C 1.572 177.646 176.300 -0.376 0.000 0.988 105 M CA 0.051 55.059 55.300 -0.487 0.000 1.012 105 M CB 0.236 32.577 32.600 -0.432 0.000 1.586 105 M HN 0.661 nan 8.290 nan 0.000 0.562 106 N N 1.633 120.124 118.700 -0.348 0.000 2.244 106 N HA -0.096 4.637 4.740 -0.011 0.000 0.183 106 N C 0.188 175.613 175.510 -0.143 0.000 1.016 106 N CA 1.396 54.321 53.050 -0.209 0.000 0.866 106 N CB 0.247 38.671 38.487 -0.106 0.000 0.980 106 N HN 0.550 nan 8.380 nan 0.000 0.430 107 H N -3.803 115.196 119.070 -0.119 0.000 2.918 107 H HA 0.568 5.116 4.556 -0.012 0.000 0.303 107 H C -1.491 173.714 175.328 -0.204 0.000 1.380 107 H CA -1.199 54.806 56.048 -0.072 0.000 1.134 107 H CB 0.744 30.509 29.762 0.005 0.000 1.842 107 H HN -0.185 nan 8.280 nan 0.000 0.533 108 K N 0.057 120.485 120.400 0.046 0.000 2.468 108 K HA 0.648 4.961 4.320 -0.011 0.000 0.252 108 K C -0.861 175.743 176.600 0.008 0.000 0.932 108 K CA -0.694 55.473 56.287 -0.201 0.000 0.794 108 K CB 2.917 34.934 32.500 -0.805 0.000 1.241 108 K HN 0.896 nan 8.250 nan 0.000 0.428 109 G N -0.873 107.855 108.800 -0.119 0.000 2.569 109 G HA2 0.557 4.511 3.960 -0.011 0.000 0.300 109 G HA3 0.557 4.511 3.960 -0.011 0.000 0.300 109 G C 0.123 175.035 174.900 0.021 0.000 1.269 109 G CA -0.474 44.376 45.100 -0.416 0.000 0.959 109 G HN 0.732 nan 8.290 nan 0.000 0.478 110 G N -1.119 107.615 108.800 -0.111 0.000 2.256 110 G HA2 0.230 4.183 3.960 -0.011 0.000 0.272 110 G HA3 0.230 4.183 3.960 -0.011 0.000 0.272 110 G C 0.640 175.380 174.900 -0.267 0.000 1.076 110 G CA 0.422 45.408 45.100 -0.190 0.000 0.882 110 G HN 1.962 nan 8.290 nan 0.000 0.497 111 A N -0.281 122.271 122.820 -0.446 0.000 2.561 111 A HA 0.432 4.745 4.320 -0.011 0.000 0.234 111 A C 1.419 178.804 177.584 -0.332 0.000 1.055 111 A CA 0.883 52.366 52.037 -0.924 0.000 0.756 111 A CB 0.346 19.111 19.000 -0.391 0.000 0.986 111 A HN 0.374 nan 8.150 nan 0.000 0.505 112 D N 1.096 121.295 120.400 -0.337 0.000 2.183 112 D HA 0.091 4.725 4.640 -0.011 0.000 0.203 112 D C 0.968 177.305 176.300 0.061 0.000 0.969 112 D CA 1.884 55.835 54.000 -0.082 0.000 0.842 112 D CB 0.154 40.915 40.800 -0.065 0.000 0.957 112 D HN 0.724 nan 8.370 nan 0.000 0.484 113 G N -0.609 108.224 108.800 0.055 0.000 2.682 113 G HA2 0.463 4.416 3.960 -0.011 0.000 0.290 113 G HA3 0.463 4.416 3.960 -0.011 0.000 0.290 113 G C -0.745 174.094 174.900 -0.103 0.000 1.425 113 G CA -0.434 44.683 45.100 0.028 0.000 0.807 113 G HN 0.051 nan 8.290 nan 0.000 0.482 114 T N -2.022 112.330 114.554 -0.336 0.000 2.936 114 T HA 0.812 5.155 4.350 -0.011 0.000 0.282 114 T C -0.487 174.069 174.700 -0.241 0.000 1.003 114 T CA -0.656 61.176 62.100 -0.446 0.000 1.005 114 T CB 2.467 70.872 68.868 -0.773 0.000 1.097 114 T HN 0.497 nan 8.240 nan 0.000 0.532 115 E N 0.409 120.474 120.200 -0.225 0.000 2.356 115 E HA 0.357 4.700 4.350 -0.011 0.000 0.275 115 E C -0.904 175.528 176.600 -0.280 0.000 0.904 115 E CA -1.072 55.219 56.400 -0.180 0.000 0.757 115 E CB 1.889 31.555 29.700 -0.057 0.000 1.232 115 E HN 0.449 nan 8.360 nan 0.000 0.442 116 M N 2.352 121.776 119.600 -0.294 0.000 2.120 116 M HA 0.321 4.795 4.480 -0.011 0.000 0.354 116 M C -0.633 175.370 176.300 -0.495 0.000 1.287 116 M CA -0.516 54.581 55.300 -0.339 0.000 1.103 116 M CB 0.303 32.746 32.600 -0.262 0.000 1.623 116 M HN 0.227 nan 8.290 nan 0.000 0.471 117 V N 3.308 122.879 119.914 -0.572 0.000 2.656 117 V HA 0.376 4.490 4.120 -0.011 0.000 0.307 117 V C -0.054 175.674 176.094 -0.610 0.000 1.051 117 V CA -1.197 60.616 62.300 -0.812 0.000 0.893 117 V CB 2.301 33.452 31.823 -1.120 0.000 0.999 117 V HN 0.796 nan 8.190 nan 0.000 0.426 118 N N 2.726 121.088 118.700 -0.563 0.000 2.470 118 N HA 0.612 5.345 4.740 -0.011 0.000 0.268 118 N C -0.365 174.980 175.510 -0.276 0.000 1.136 118 N CA 0.519 53.358 53.050 -0.352 0.000 0.961 118 N CB 1.166 39.493 38.487 -0.266 0.000 1.067 118 N HN 1.062 nan 8.380 nan 0.000 0.468 119 A N 2.032 124.703 122.820 -0.248 0.000 2.583 119 A HA 0.727 5.040 4.320 -0.011 0.000 0.289 119 A C -1.114 176.384 177.584 -0.144 0.000 1.151 119 A CA -0.479 51.493 52.037 -0.109 0.000 0.695 119 A CB 0.878 19.890 19.000 0.019 0.000 1.290 119 A HN 0.710 nan 8.150 nan 0.000 0.419 120 V N -2.064 117.842 119.914 -0.014 0.000 2.962 120 V HA 0.755 4.868 4.120 -0.011 0.000 0.313 120 V C -0.666 175.476 176.094 0.081 0.000 1.099 120 V CA -0.787 61.533 62.300 0.034 0.000 0.971 120 V CB 1.599 33.447 31.823 0.043 0.000 1.028 120 V HN 0.919 nan 8.190 nan 0.000 0.430 121 E N 1.465 121.729 120.200 0.107 0.000 2.313 121 E HA 0.636 4.980 4.350 -0.011 0.000 0.272 121 E C -0.538 176.077 176.600 0.025 0.000 1.038 121 E CA -0.632 55.769 56.400 0.003 0.000 0.863 121 E CB 2.102 31.811 29.700 0.015 0.000 1.060 121 E HN 0.939 nan 8.360 nan 0.000 0.402 122 V N -0.439 119.481 119.914 0.010 0.000 3.001 122 V HA 0.372 4.485 4.120 -0.011 0.000 0.314 122 V C -0.275 175.835 176.094 0.027 0.000 1.099 122 V CA -1.217 61.129 62.300 0.076 0.000 0.989 122 V CB 1.789 33.752 31.823 0.234 0.000 1.040 122 V HN 0.742 nan 8.190 nan 0.000 0.434 123 N N 1.882 120.603 118.700 0.035 0.000 2.434 123 N HA 0.120 4.853 4.740 -0.011 0.000 0.268 123 N C 1.069 176.569 175.510 -0.016 0.000 1.256 123 N CA -0.381 52.671 53.050 0.003 0.000 0.914 123 N CB 0.538 39.030 38.487 0.008 0.000 1.088 123 N HN 0.655 nan 8.380 nan 0.000 0.478 124 R N 1.649 122.127 120.500 -0.037 0.000 2.193 124 R HA -0.057 4.276 4.340 -0.011 0.000 0.229 124 R C 0.979 177.232 176.300 -0.079 0.000 1.110 124 R CA 0.862 56.929 56.100 -0.055 0.000 0.988 124 R CB 0.055 30.328 30.300 -0.045 0.000 0.871 124 R HN 0.474 nan 8.270 nan 0.000 0.458 125 S N -0.001 115.660 115.700 -0.064 0.000 2.556 125 S HA 0.048 4.511 4.470 -0.011 0.000 0.216 125 S C 0.298 174.855 174.600 -0.073 0.000 0.970 125 S CA -0.145 58.008 58.200 -0.078 0.000 0.912 125 S CB 0.033 63.202 63.200 -0.052 0.000 0.790 125 S HN 0.381 nan 8.310 nan 0.000 0.504 126 N N 0.525 119.193 118.700 -0.053 0.000 2.946 126 N HA 0.162 4.895 4.740 -0.011 0.000 0.213 126 N C -0.088 175.424 175.510 0.004 0.000 1.440 126 N CA -0.170 52.862 53.050 -0.030 0.000 0.745 126 N CB 0.160 38.641 38.487 -0.011 0.000 1.471 126 N HN -0.178 nan 8.380 nan 0.000 0.569 127 R N 0.626 121.111 120.500 -0.026 0.000 2.355 127 R HA -0.039 4.294 4.340 -0.011 0.000 0.219 127 R C 1.036 177.488 176.300 0.253 0.000 1.107 127 R CA 1.054 57.181 56.100 0.045 0.000 1.021 127 R CB -0.384 29.734 30.300 -0.303 0.000 0.852 127 R HN 0.561 nan 8.270 nan 0.000 0.475 128 N N -0.319 118.475 118.700 0.156 0.000 2.457 128 N HA -0.087 4.646 4.740 -0.011 0.000 0.180 128 N C 0.262 175.851 175.510 0.131 0.000 1.050 128 N CA 0.281 53.436 53.050 0.176 0.000 0.906 128 N CB 0.214 38.744 38.487 0.071 0.000 0.968 128 N HN 0.215 nan 8.380 nan 0.000 0.445 129 Q N 1.417 121.279 119.800 0.104 0.000 2.290 129 Q HA 0.152 4.485 4.340 -0.011 0.000 0.259 129 Q C -1.122 174.926 176.000 0.081 0.000 0.941 129 Q CA -0.402 55.444 55.803 0.071 0.000 0.912 129 Q CB 0.835 29.597 28.738 0.041 0.000 1.244 129 Q HN 0.196 nan 8.270 nan 0.000 0.441 130 E N 3.938 124.177 120.200 0.066 0.000 2.283 130 E HA 0.155 4.498 4.350 -0.011 0.000 0.278 130 E C 0.389 177.017 176.600 0.048 0.000 1.027 130 E CA -0.094 56.343 56.400 0.061 0.000 0.843 130 E CB 0.923 30.653 29.700 0.049 0.000 1.062 130 E HN 0.670 nan 8.360 nan 0.000 0.401 131 I N -1.023 119.576 120.570 0.048 0.000 4.081 131 I HA 0.228 4.392 4.170 -0.011 0.000 0.333 131 I C 0.144 176.291 176.117 0.050 0.000 1.413 131 I CA -0.395 60.928 61.300 0.037 0.000 1.110 131 I CB 0.532 38.545 38.000 0.021 0.000 1.082 131 I HN 0.231 nan 8.210 nan 0.000 0.402 132 S N -0.082 115.666 115.700 0.080 0.000 2.607 132 S HA 0.807 5.270 4.470 -0.011 0.000 0.273 132 S C -0.052 174.625 174.600 0.129 0.000 1.148 132 S CA -0.264 58.006 58.200 0.117 0.000 0.833 132 S CB 1.448 64.785 63.200 0.227 0.000 1.130 132 S HN 0.242 nan 8.310 nan 0.000 0.470 133 G N 0.090 108.968 108.800 0.130 0.000 2.580 133 G HA2 0.501 4.454 3.960 -0.011 0.000 0.278 133 G HA3 0.501 4.454 3.960 -0.011 0.000 0.278 133 G C -0.612 174.407 174.900 0.198 0.000 1.212 133 G CA -0.816 44.354 45.100 0.116 0.000 0.939 133 G HN 0.843 nan 8.290 nan 0.000 0.513 134 E N -0.616 119.660 120.200 0.127 0.000 2.413 134 E HA 0.367 4.710 4.350 -0.011 0.000 0.263 134 E C -0.919 175.808 176.600 0.213 0.000 1.015 134 E CA 0.680 57.143 56.400 0.105 0.000 0.916 134 E CB 0.635 30.354 29.700 0.033 0.000 0.947 134 E HN 0.512 nan 8.360 nan 0.000 0.440 135 Y N -2.161 118.123 120.300 -0.028 0.000 2.702 135 Y HA 0.302 4.844 4.550 -0.013 0.000 0.336 135 Y C -1.087 174.757 175.900 -0.093 0.000 1.203 135 Y CA -1.292 56.776 58.100 -0.054 0.000 1.072 135 Y CB 0.606 39.044 38.460 -0.036 0.000 1.327 135 Y HN 0.191 nan 8.280 nan 0.000 0.456 136 T N 4.567 119.117 114.554 -0.007 0.000 2.817 136 T HA 0.642 4.985 4.350 -0.011 0.000 0.293 136 T C -0.032 174.553 174.700 -0.191 0.000 0.964 136 T CA -0.288 61.707 62.100 -0.174 0.000 1.085 136 T CB 0.148 68.927 68.868 -0.149 0.000 0.921 136 T HN 0.722 nan 8.240 nan 0.000 0.502 137 I N -0.340 120.022 120.570 -0.347 0.000 2.957 137 I HA 0.667 4.830 4.170 -0.011 0.000 0.310 137 I C -0.304 175.603 176.117 -0.350 0.000 1.063 137 I CA -1.224 59.854 61.300 -0.370 0.000 1.033 137 I CB 2.258 39.899 38.000 -0.598 0.000 1.230 137 I HN 0.445 nan 8.210 nan 0.000 0.447 138 E N 3.063 123.063 120.200 -0.333 0.000 2.035 138 E HA 0.614 4.957 4.350 -0.011 0.000 0.271 138 E C -1.007 175.381 176.600 -0.353 0.000 0.953 138 E CA -0.635 55.561 56.400 -0.340 0.000 0.777 138 E CB 1.178 30.685 29.700 -0.322 0.000 1.104 138 E HN 0.812 nan 8.360 nan 0.000 0.408 139 A N 4.316 126.960 122.820 -0.295 0.000 2.324 139 A HA 0.348 4.661 4.320 -0.011 0.000 0.330 139 A C -1.256 176.260 177.584 -0.113 0.000 1.165 139 A CA -0.732 51.239 52.037 -0.109 0.000 0.813 139 A CB 0.436 19.498 19.000 0.103 0.000 1.197 139 A HN 0.743 nan 8.150 nan 0.000 0.484 140 W N 2.275 123.639 121.300 0.107 0.000 2.081 140 W HA 0.346 4.998 4.660 -0.013 0.000 0.433 140 W C 0.826 177.369 176.519 0.040 0.000 0.876 140 W CA 0.473 57.847 57.345 0.047 0.000 1.631 140 W CB 0.420 29.913 29.460 0.055 0.000 1.757 140 W HN 0.781 nan 8.180 nan 0.000 0.298 141 T N -1.986 112.707 114.554 0.231 0.000 3.058 141 T HA 0.138 4.481 4.350 -0.011 0.000 0.278 141 T C 0.316 175.331 174.700 0.525 0.000 0.974 141 T CA -0.562 61.740 62.100 0.337 0.000 0.893 141 T CB 0.127 69.265 68.868 0.451 0.000 1.138 141 T HN 0.169 nan 8.240 nan 0.000 0.529 142 K N 1.242 121.784 120.400 0.237 0.000 2.253 142 K HA 0.505 4.819 4.320 -0.011 0.000 0.277 142 K C -1.645 174.957 176.600 0.004 0.000 1.053 142 K CA -0.802 55.597 56.287 0.186 0.000 0.892 142 K CB 0.331 32.866 32.500 0.058 0.000 1.102 142 K HN 0.119 nan 8.250 nan 0.000 0.469 143 F N 3.578 123.536 119.950 0.013 0.000 2.434 143 F HA 0.236 4.756 4.527 -0.012 0.000 0.355 143 F C 0.544 175.991 175.800 -0.588 0.000 1.115 143 F CA -0.720 57.074 58.000 -0.343 0.000 1.010 143 F CB 1.653 40.386 39.000 -0.444 0.000 1.234 143 F HN 0.594 nan 8.300 nan 0.000 0.439 144 D N 2.512 122.681 120.400 -0.384 0.000 2.423 144 D HA 0.066 4.699 4.640 -0.011 0.000 0.212 144 D C 0.094 176.347 176.300 -0.077 0.000 1.060 144 D CA 0.538 54.419 54.000 -0.199 0.000 0.872 144 D CB 0.261 41.033 40.800 -0.047 0.000 1.012 144 D HN 0.384 nan 8.370 nan 0.000 0.503 145 F N 0.170 120.231 119.950 0.186 0.000 2.695 145 F HA -0.163 4.356 4.527 -0.012 0.000 0.305 145 F C -1.381 174.473 175.800 0.088 0.000 1.044 145 F CA -0.471 57.623 58.000 0.158 0.000 1.049 145 F CB -1.789 37.239 39.000 0.047 0.000 1.267 145 F HN 0.101 nan 8.300 nan 0.000 0.828 146 P HA -0.168 nan 4.420 nan 0.000 0.216 146 P C 1.782 179.154 177.300 0.119 0.000 1.150 146 P CA 2.184 65.362 63.100 0.130 0.000 0.837 146 P CB 0.071 31.833 31.700 0.102 0.000 0.786 147 G N -0.138 108.762 108.800 0.167 0.000 2.448 147 G HA2 -0.202 3.752 3.960 -0.011 0.000 0.218 147 G HA3 -0.202 3.752 3.960 -0.011 0.000 0.218 147 G C 1.878 176.809 174.900 0.053 0.000 1.135 147 G CA 0.425 45.620 45.100 0.159 0.000 0.784 147 G HN 0.298 nan 8.290 nan 0.000 0.543 148 R N -0.421 120.010 120.500 -0.116 0.000 2.175 148 R HA 0.337 4.671 4.340 -0.011 0.000 0.202 148 R C 1.713 177.762 176.300 -0.417 0.000 1.018 148 R CA 1.177 56.867 56.100 -0.682 0.000 1.029 148 R CB -0.108 29.706 30.300 -0.810 0.000 0.959 148 R HN 0.370 nan 8.270 nan 0.000 0.480 149 G N 0.957 109.676 108.800 -0.134 0.000 2.550 149 G HA2 -0.348 3.606 3.960 -0.011 0.000 0.277 149 G HA3 -0.348 3.606 3.960 -0.011 0.000 0.277 149 G C 0.042 174.878 174.900 -0.106 0.000 1.190 149 G CA 0.253 45.308 45.100 -0.076 0.000 0.971 149 G HN 0.429 nan 8.290 nan 0.000 0.559 150 N N 1.869 120.499 118.700 -0.117 0.000 2.230 150 N HA 0.144 4.877 4.740 -0.011 0.000 0.202 150 N C 1.001 176.394 175.510 -0.195 0.000 1.119 150 N CA 1.055 54.027 53.050 -0.130 0.000 0.851 150 N CB 0.330 38.773 38.487 -0.074 0.000 0.990 150 N HN 1.023 nan 8.380 nan 0.000 0.497 151 T N -0.526 113.871 114.554 -0.262 0.000 2.867 151 T HA 0.006 4.349 4.350 -0.011 0.000 0.297 151 T C 0.669 175.154 174.700 -0.358 0.000 0.989 151 T CA 0.275 62.188 62.100 -0.311 0.000 1.159 151 T CB 0.666 69.329 68.868 -0.340 0.000 0.928 151 T HN 0.323 nan 8.240 nan 0.000 0.538 152 H N -0.414 118.604 119.070 -0.087 0.000 4.726 152 H HA -0.180 4.369 4.556 -0.011 0.000 0.088 152 H C 0.442 175.406 175.328 -0.606 0.000 0.592 152 H CA 1.591 57.503 56.048 -0.226 0.000 1.105 152 H CB -1.848 27.762 29.762 -0.253 0.000 0.472 152 H HN 1.000 nan 8.280 nan 0.000 0.732 153 S N 0.447 115.819 115.700 -0.547 0.000 2.560 153 S HA 0.356 4.819 4.470 -0.011 0.000 0.283 153 S C 0.138 174.546 174.600 -0.321 0.000 1.141 153 S CA -0.080 57.761 58.200 -0.597 0.000 0.902 153 S CB 1.025 63.428 63.200 -1.328 0.000 1.104 153 S HN 0.510 nan 8.310 nan 0.000 0.454 154 N N 3.170 121.782 118.700 -0.147 0.000 2.230 154 N HA 0.094 4.828 4.740 -0.011 0.000 0.202 154 N C -0.084 175.431 175.510 0.009 0.000 1.119 154 N CA -0.300 52.716 53.050 -0.056 0.000 0.851 154 N CB -0.155 38.308 38.487 -0.041 0.000 0.990 154 N HN 0.478 nan 8.380 nan 0.000 0.497 155 F N 2.659 122.540 119.950 -0.115 0.000 2.538 155 F HA 0.223 4.743 4.527 -0.012 0.000 0.371 155 F C 0.155 175.969 175.800 0.023 0.000 1.087 155 F CA -0.021 57.914 58.000 -0.108 0.000 1.250 155 F CB 0.595 39.481 39.000 -0.190 0.000 1.110 155 F HN -0.209 nan 8.300 nan 0.000 0.570 156 K N 5.754 125.794 120.400 -0.601 0.000 2.259 156 K HA 0.228 4.541 4.320 -0.011 0.000 0.252 156 K C -1.488 174.824 176.600 -0.480 0.000 0.936 156 K CA -0.542 55.608 56.287 -0.228 0.000 0.810 156 K CB 1.559 33.972 32.500 -0.145 0.000 1.143 156 K HN 0.608 nan 8.250 nan 0.000 0.427 157 W N 1.824 123.085 121.300 -0.064 0.000 2.449 157 W HA 0.433 5.086 4.660 -0.011 0.000 0.331 157 W C 0.735 177.325 176.519 0.117 0.000 1.119 157 W CA -0.433 56.969 57.345 0.095 0.000 1.240 157 W CB 0.890 30.456 29.460 0.175 0.000 1.251 157 W HN 0.182 nan 8.180 nan 0.000 0.576 158 R N 1.751 122.342 120.500 0.153 0.000 2.869 158 R HA 0.185 4.518 4.340 -0.011 0.000 0.263 158 R C 1.301 177.521 176.300 -0.134 0.000 1.066 158 R CA -0.784 55.194 56.100 -0.202 0.000 0.960 158 R CB 0.166 29.948 30.300 -0.863 0.000 1.221 158 R HN 0.847 nan 8.270 nan 0.000 0.474 159 W N 1.747 123.031 121.300 -0.028 0.000 2.321 159 W HA -0.276 4.376 4.660 -0.013 0.000 0.306 159 W C 1.302 177.973 176.519 0.253 0.000 1.217 159 W CA 1.665 59.141 57.345 0.219 0.000 1.257 159 W CB -1.104 28.299 29.460 -0.094 0.000 1.145 159 W HN 0.736 nan 8.180 nan 0.000 0.509 160 Y N 0.163 119.774 120.300 -1.148 0.000 2.639 160 Y HA 0.025 4.568 4.550 -0.012 0.000 0.297 160 Y C 1.766 177.305 175.900 -0.603 0.000 1.151 160 Y CA 1.550 58.998 58.100 -1.087 0.000 1.335 160 Y CB -1.940 35.585 38.460 -1.559 0.000 0.994 160 Y HN 0.122 nan 8.280 nan 0.000 0.548 161 H N -1.063 117.678 119.070 -0.547 0.000 2.539 161 H HA 0.236 4.785 4.556 -0.012 0.000 0.267 161 H C -0.732 174.304 175.328 -0.486 0.000 0.982 161 H CA -0.338 55.332 56.048 -0.630 0.000 1.146 161 H CB 0.096 29.411 29.762 -0.744 0.000 1.382 161 H HN 0.204 nan 8.280 nan 0.000 0.577 162 F N -0.681 119.447 119.950 0.297 0.000 2.579 162 F HA 0.206 4.726 4.527 -0.012 0.000 0.324 162 F C 0.704 176.644 175.800 0.234 0.000 1.058 162 F CA -1.120 57.060 58.000 0.301 0.000 0.944 162 F CB 1.553 40.775 39.000 0.370 0.000 1.245 162 F HN -0.118 nan 8.300 nan 0.000 0.477 163 D N 0.240 120.812 120.400 0.286 0.000 2.301 163 D HA 0.310 4.943 4.640 -0.011 0.000 0.206 163 D C 0.827 176.863 176.300 -0.441 0.000 0.979 163 D CA 0.831 54.860 54.000 0.048 0.000 0.874 163 D CB 0.852 41.780 40.800 0.214 0.000 0.968 163 D HN 0.693 nan 8.370 nan 0.000 0.510 164 G N -1.351 107.121 108.800 -0.546 0.000 2.340 164 G HA2 0.409 4.362 3.960 -0.011 0.000 0.299 164 G HA3 0.409 4.362 3.960 -0.011 0.000 0.299 164 G C -1.295 173.398 174.900 -0.344 0.000 1.291 164 G CA -0.095 44.471 45.100 -0.890 0.000 0.841 164 G HN -0.003 nan 8.290 nan 0.000 0.500 165 T N -1.635 112.851 114.554 -0.113 0.000 2.731 165 T HA 0.519 4.862 4.350 -0.011 0.000 0.300 165 T C -1.170 173.592 174.700 0.104 0.000 1.283 165 T CA 0.587 62.782 62.100 0.158 0.000 1.005 165 T CB 1.863 70.918 68.868 0.310 0.000 1.420 165 T HN 0.887 nan 8.240 nan 0.000 0.503 166 D N -0.065 120.504 120.400 0.282 0.000 2.535 166 D HA 0.171 4.804 4.640 -0.011 0.000 0.229 166 D C -0.155 176.511 176.300 0.609 0.000 1.238 166 D CA -0.299 53.874 54.000 0.288 0.000 0.824 166 D CB 0.180 41.118 40.800 0.230 0.000 1.045 166 D HN 0.431 nan 8.370 nan 0.000 0.500 167 W N 1.326 122.842 121.300 0.360 0.000 3.259 167 W HA 0.346 4.997 4.660 -0.015 0.000 0.331 167 W C -1.987 174.598 176.519 0.110 0.000 1.144 167 W CA -0.700 56.821 57.345 0.294 0.000 1.227 167 W CB 2.183 31.803 29.460 0.266 0.000 1.371 167 W HN -0.243 nan 8.180 nan 0.000 0.491 168 D N 3.818 123.895 120.400 -0.539 0.000 2.441 168 D HA 0.094 4.727 4.640 -0.011 0.000 0.231 168 D C 0.833 176.743 176.300 -0.650 0.000 1.073 168 D CA -0.097 53.547 54.000 -0.592 0.000 0.850 168 D CB 1.866 42.299 40.800 -0.611 0.000 1.062 168 D HN 0.337 nan 8.370 nan 0.000 0.524 169 Q N 2.141 121.727 119.800 -0.356 0.000 2.181 169 Q HA -0.124 4.209 4.340 -0.011 0.000 0.205 169 Q C 1.265 177.159 176.000 -0.177 0.000 0.980 169 Q CA 1.608 57.318 55.803 -0.155 0.000 0.862 169 Q CB 0.011 28.674 28.738 -0.124 0.000 0.905 169 Q HN 0.449 nan 8.270 nan 0.000 0.429 170 S N 0.039 115.609 115.700 -0.217 0.000 2.344 170 S HA -0.042 4.421 4.470 -0.011 0.000 0.217 170 S C 0.395 174.907 174.600 -0.146 0.000 1.033 170 S CA 1.228 59.336 58.200 -0.154 0.000 1.017 170 S CB -0.106 63.008 63.200 -0.143 0.000 0.941 170 S HN 0.367 nan 8.310 nan 0.000 0.430 171 R N 2.025 122.417 120.500 -0.179 0.000 2.666 171 R HA 0.269 4.602 4.340 -0.011 0.000 0.275 171 R C -0.915 175.215 176.300 -0.284 0.000 1.266 171 R CA -0.062 55.946 56.100 -0.153 0.000 1.401 171 R CB 0.331 30.587 30.300 -0.074 0.000 1.145 171 R HN 0.411 nan 8.270 nan 0.000 0.581 172 Q N 3.105 122.706 119.800 -0.332 0.000 2.546 172 Q HA 0.043 4.376 4.340 -0.011 0.000 0.237 172 Q C -0.415 175.350 176.000 -0.391 0.000 1.333 172 Q CA 0.468 55.895 55.803 -0.627 0.000 0.877 172 Q CB -0.003 28.629 28.738 -0.176 0.000 1.629 172 Q HN 0.395 nan 8.270 nan 0.000 0.549 173 L N 1.824 122.821 121.223 -0.376 0.000 2.317 173 L HA 0.324 4.657 4.340 -0.011 0.000 0.281 173 L C 0.426 177.348 176.870 0.086 0.000 1.024 173 L CA -1.001 53.800 54.840 -0.066 0.000 0.810 173 L CB 1.197 43.263 42.059 0.012 0.000 1.240 173 L HN 0.355 nan 8.230 nan 0.000 0.427 174 Q N 1.298 121.201 119.800 0.171 0.000 2.249 174 Q HA 0.218 4.551 4.340 -0.011 0.000 0.226 174 Q C -0.041 176.036 176.000 0.128 0.000 0.983 174 Q CA -0.411 55.530 55.803 0.231 0.000 0.930 174 Q CB 0.733 29.581 28.738 0.185 0.000 1.193 174 Q HN 0.617 nan 8.270 nan 0.000 0.508 175 N N -0.320 118.448 118.700 0.113 0.000 2.727 175 N HA -0.200 4.533 4.740 -0.011 0.000 0.249 175 N C -1.071 174.436 175.510 -0.005 0.000 1.048 175 N CA 0.480 53.558 53.050 0.048 0.000 0.714 175 N CB -0.483 38.022 38.487 0.030 0.000 0.959 175 N HN 0.202 nan 8.380 nan 0.000 0.544 176 K N 0.547 120.936 120.400 -0.019 0.000 2.385 176 K HA 0.700 5.013 4.320 -0.011 0.000 0.248 176 K C -0.786 175.632 176.600 -0.303 0.000 0.955 176 K CA -0.467 55.691 56.287 -0.215 0.000 0.816 176 K CB 1.688 33.994 32.500 -0.324 0.000 1.250 176 K HN 0.137 nan 8.250 nan 0.000 0.434 177 I N 3.436 123.727 120.570 -0.464 0.000 2.500 177 I HA 0.299 4.462 4.170 -0.011 0.000 0.286 177 I C -1.226 174.646 176.117 -0.408 0.000 1.063 177 I CA -0.875 60.184 61.300 -0.401 0.000 1.062 177 I CB 1.253 39.098 38.000 -0.258 0.000 1.223 177 I HN 0.503 nan 8.210 nan 0.000 0.435 178 Y N 4.923 125.186 120.300 -0.062 0.000 2.342 178 Y HA 0.443 4.989 4.550 -0.006 0.000 0.334 178 Y C 0.177 176.050 175.900 -0.045 0.000 1.067 178 Y CA -0.668 57.425 58.100 -0.011 0.000 1.128 178 Y CB 1.445 39.916 38.460 0.019 0.000 1.200 178 Y HN 0.367 nan 8.280 nan 0.000 0.464 179 K N 3.551 123.985 120.400 0.057 0.000 2.235 179 K HA 0.419 4.732 4.320 -0.011 0.000 0.266 179 K C -1.409 175.200 176.600 0.014 0.000 0.980 179 K CA -0.632 55.492 56.287 -0.272 0.000 0.849 179 K CB 0.595 32.810 32.500 -0.476 0.000 1.098 179 K HN 0.418 nan 8.250 nan 0.000 0.445 180 F N 2.954 122.839 119.950 -0.107 0.000 2.471 180 F HA 0.272 4.795 4.527 -0.008 0.000 0.353 180 F C 1.397 177.192 175.800 -0.010 0.000 1.113 180 F CA -0.569 57.432 58.000 0.002 0.000 1.262 180 F CB 0.363 39.481 39.000 0.196 0.000 1.146 180 F HN 0.377 nan 8.300 nan 0.000 0.578 181 R N 0.642 121.244 120.500 0.168 0.000 2.546 181 R HA 0.757 5.090 4.340 -0.011 0.000 0.266 181 R C 0.165 176.579 176.300 0.190 0.000 1.086 181 R CA -0.331 55.827 56.100 0.096 0.000 1.160 181 R CB 1.183 31.487 30.300 0.007 0.000 1.138 181 R HN 0.868 nan 8.270 nan 0.000 0.567 182 G N -0.443 108.451 108.800 0.157 0.000 2.321 182 G HA2 -0.103 3.850 3.960 -0.011 0.000 0.339 182 G HA3 -0.103 3.850 3.960 -0.011 0.000 0.339 182 G C -0.773 174.210 174.900 0.140 0.000 1.518 182 G CA -0.527 44.706 45.100 0.221 0.000 0.994 182 G HN 0.611 nan 8.290 nan 0.000 0.668 183 T N -0.738 113.881 114.554 0.109 0.000 2.829 183 T HA 0.512 4.855 4.350 -0.011 0.000 0.293 183 T C 1.720 176.456 174.700 0.060 0.000 0.970 183 T CA 1.332 63.469 62.100 0.062 0.000 1.168 183 T CB 0.971 69.860 68.868 0.035 0.000 0.911 183 T HN 2.713 nan 8.240 nan 0.000 0.535 184 G N 2.459 111.289 108.800 0.051 0.000 2.179 184 G HA2 -0.240 3.714 3.960 -0.011 0.000 0.260 184 G HA3 -0.240 3.714 3.960 -0.011 0.000 0.260 184 G C 0.204 175.146 174.900 0.070 0.000 0.977 184 G CA -0.061 45.070 45.100 0.051 0.000 0.641 184 G HN 0.825 nan 8.290 nan 0.000 0.533 185 K N 0.990 121.441 120.400 0.085 0.000 2.379 185 K HA 0.693 5.006 4.320 -0.011 0.000 0.284 185 K C 0.417 177.021 176.600 0.007 0.000 1.044 185 K CA 0.880 57.218 56.287 0.086 0.000 0.974 185 K CB 1.128 33.713 32.500 0.143 0.000 0.962 185 K HN 1.282 nan 8.250 nan 0.000 0.474 186 A N 3.509 126.319 122.820 -0.017 0.000 2.567 186 A HA 0.375 4.689 4.320 -0.011 0.000 0.291 186 A C -1.733 175.864 177.584 0.021 0.000 1.048 186 A CA -0.989 51.006 52.037 -0.071 0.000 0.661 186 A CB 0.348 19.366 19.000 0.031 0.000 1.288 186 A HN 0.659 nan 8.150 nan 0.000 0.424 187 W N 1.637 123.016 121.300 0.133 0.000 2.210 187 W HA 0.289 4.952 4.660 0.006 0.000 0.330 187 W C -0.201 176.426 176.519 0.181 0.000 1.334 187 W CA -0.021 57.418 57.345 0.157 0.000 1.227 187 W CB 0.508 30.064 29.460 0.160 0.000 1.178 187 W HN 0.569 nan 8.180 nan 0.000 0.560 188 D N 2.294 122.968 120.400 0.456 0.000 2.472 188 D HA -0.087 4.546 4.640 -0.011 0.000 0.237 188 D C -0.400 176.127 176.300 0.379 0.000 1.141 188 D CA 0.272 54.464 54.000 0.321 0.000 0.875 188 D CB 0.585 41.517 40.800 0.222 0.000 1.192 188 D HN 0.393 nan 8.370 nan 0.000 0.450 189 W N 1.414 122.768 121.300 0.090 0.000 2.520 189 W HA 0.312 4.959 4.660 -0.021 0.000 0.323 189 W C -0.336 176.154 176.519 -0.050 0.000 1.062 189 W CA -0.853 56.512 57.345 0.034 0.000 1.215 189 W CB 1.142 30.629 29.460 0.044 0.000 1.340 189 W HN 0.350 nan 8.180 nan 0.000 0.516 190 E N 3.100 122.356 120.200 -1.573 0.000 3.336 190 E HA -0.132 4.211 4.350 -0.011 0.000 0.208 190 E C -1.750 173.963 176.600 -1.479 0.000 1.250 190 E CA 0.683 55.931 56.400 -1.921 0.000 0.850 190 E CB -1.381 27.582 29.700 -1.228 0.000 1.115 190 E HN 0.504 nan 8.360 nan 0.000 0.421 191 V N -0.891 118.373 119.914 -1.083 0.000 3.182 191 V HA 0.780 4.893 4.120 -0.011 0.000 0.308 191 V C 0.435 176.409 176.094 -0.200 0.000 1.240 191 V CA -0.746 61.262 62.300 -0.487 0.000 1.063 191 V CB 1.771 33.559 31.823 -0.058 0.000 1.076 191 V HN 0.298 nan 8.190 nan 0.000 0.446 192 D N -0.399 120.064 120.400 0.106 0.000 2.419 192 D HA 0.126 4.759 4.640 -0.011 0.000 0.236 192 D C 0.413 176.862 176.300 0.250 0.000 1.165 192 D CA 0.307 54.449 54.000 0.236 0.000 0.882 192 D CB 1.041 41.923 40.800 0.137 0.000 1.201 192 D HN 0.680 nan 8.370 nan 0.000 0.443 193 I N 1.434 122.159 120.570 0.257 0.000 3.883 193 I HA 0.123 4.287 4.170 -0.011 0.000 0.326 193 I C 0.540 176.732 176.117 0.125 0.000 1.283 193 I CA 0.122 61.559 61.300 0.228 0.000 1.161 193 I CB -0.413 37.730 38.000 0.237 0.000 1.012 193 I HN 0.444 nan 8.210 nan 0.000 0.421 194 E N 1.153 121.422 120.200 0.115 0.000 2.392 194 E HA -0.050 4.293 4.350 -0.011 0.000 0.264 194 E C 0.159 176.621 176.600 -0.229 0.000 1.024 194 E CA 0.028 56.411 56.400 -0.028 0.000 0.903 194 E CB 0.252 29.958 29.700 0.011 0.000 0.963 194 E HN 0.288 nan 8.360 nan 0.000 0.432 195 N N 2.139 120.710 118.700 -0.215 0.000 2.741 195 N HA -0.178 4.555 4.740 -0.011 0.000 0.251 195 N C -0.093 175.336 175.510 -0.136 0.000 1.112 195 N CA 1.120 54.030 53.050 -0.234 0.000 0.750 195 N CB -1.817 36.410 38.487 -0.434 0.000 1.119 195 N HN 0.850 nan 8.380 nan 0.000 0.561 196 G N 1.512 110.278 108.800 -0.058 0.000 2.269 196 G HA2 -0.275 3.678 3.960 -0.011 0.000 0.237 196 G HA3 -0.275 3.678 3.960 -0.011 0.000 0.237 196 G C -0.032 174.871 174.900 0.005 0.000 0.761 196 G CA 0.879 45.976 45.100 -0.005 0.000 1.141 196 G HN 1.037 nan 8.290 nan 0.000 0.319 197 N N -0.169 118.584 118.700 0.087 0.000 2.552 197 N HA -0.201 4.532 4.740 -0.011 0.000 0.276 197 N C -0.344 175.195 175.510 0.049 0.000 1.526 197 N CA 0.380 53.512 53.050 0.136 0.000 1.048 197 N CB -0.895 37.662 38.487 0.116 0.000 0.866 197 N HN 0.755 nan 8.380 nan 0.000 0.477 198 Y N 2.485 122.794 120.300 0.016 0.000 2.718 198 Y HA 0.153 4.713 4.550 0.017 0.000 0.322 198 Y C 1.557 177.489 175.900 0.052 0.000 1.122 198 Y CA -0.440 57.675 58.100 0.026 0.000 1.348 198 Y CB -0.165 38.342 38.460 0.079 0.000 1.174 198 Y HN 0.556 nan 8.280 nan 0.000 0.523 199 D N -0.082 120.381 120.400 0.105 0.000 2.092 199 D HA -0.241 4.392 4.640 -0.011 0.000 0.193 199 D C 0.257 176.557 176.300 0.001 0.000 0.994 199 D CA 1.123 55.172 54.000 0.081 0.000 0.828 199 D CB -0.287 40.597 40.800 0.140 0.000 0.963 199 D HN 0.254 nan 8.370 nan 0.000 0.450 200 Y N 0.021 120.120 120.300 -0.335 0.000 2.359 200 Y HA 0.299 4.838 4.550 -0.018 0.000 0.330 200 Y C 0.704 176.528 175.900 -0.126 0.000 1.143 200 Y CA -0.110 57.832 58.100 -0.264 0.000 1.318 200 Y CB 0.949 39.105 38.460 -0.506 0.000 1.234 200 Y HN 0.032 nan 8.280 nan 0.000 0.522 201 L N 5.204 125.732 121.223 -1.159 0.000 2.769 201 L HA 0.467 4.800 4.340 -0.011 0.000 0.175 201 L C -0.726 175.602 176.870 -0.905 0.000 1.099 201 L CA 0.640 54.969 54.840 -0.852 0.000 0.876 201 L CB 0.343 41.856 42.059 -0.910 0.000 1.498 201 L HN 0.716 nan 8.230 nan 0.000 0.499 202 M N -3.691 115.301 119.600 -1.013 0.000 2.773 202 M HA 0.436 4.909 4.480 -0.011 0.000 0.270 202 M C -0.621 175.442 176.300 -0.395 0.000 1.238 202 M CA -0.806 54.115 55.300 -0.630 0.000 0.832 202 M CB 1.553 33.794 32.600 -0.598 0.000 1.672 202 M HN 0.138 nan 8.290 nan 0.000 0.480 203 Y N -0.539 119.690 120.300 -0.119 0.000 2.896 203 Y HA -0.186 4.359 4.550 -0.008 0.000 0.464 203 Y C 0.588 176.575 175.900 0.144 0.000 1.198 203 Y CA 1.105 59.195 58.100 -0.016 0.000 2.486 203 Y CB -1.669 36.703 38.460 -0.147 0.000 1.234 203 Y HN 1.108 nan 8.280 nan 0.000 0.634 204 A N 1.265 124.256 122.820 0.285 0.000 2.302 204 A HA 0.449 4.762 4.320 -0.011 0.000 0.295 204 A C -0.584 177.140 177.584 0.232 0.000 1.235 204 A CA 0.179 52.253 52.037 0.062 0.000 0.876 204 A CB 0.088 18.744 19.000 -0.574 0.000 1.133 204 A HN 0.460 nan 8.150 nan 0.000 0.533 205 D N 2.576 123.213 120.400 0.394 0.000 2.312 205 D HA 0.338 4.971 4.640 -0.011 0.000 0.252 205 D C -0.057 176.575 176.300 0.553 0.000 1.150 205 D CA -0.025 54.233 54.000 0.430 0.000 0.870 205 D CB 0.389 41.511 40.800 0.538 0.000 1.153 205 D HN 0.465 nan 8.370 nan 0.000 0.457 206 I N 3.008 123.812 120.570 0.390 0.000 2.496 206 I HA 0.039 4.202 4.170 -0.011 0.000 0.285 206 I C 0.410 176.623 176.117 0.161 0.000 1.080 206 I CA -0.223 61.224 61.300 0.244 0.000 1.404 206 I CB 0.821 38.839 38.000 0.029 0.000 1.403 206 I HN 0.421 nan 8.210 nan 0.000 0.539 207 D N 7.739 128.223 120.400 0.139 0.000 2.374 207 D HA 0.071 4.705 4.640 -0.011 0.000 0.240 207 D C 0.802 177.129 176.300 0.046 0.000 1.229 207 D CA -0.230 53.854 54.000 0.140 0.000 0.895 207 D CB 0.849 41.760 40.800 0.185 0.000 1.046 207 D HN 0.319 nan 8.370 nan 0.000 0.498 208 M N 1.930 121.514 119.600 -0.026 0.000 2.686 208 M HA -0.041 4.432 4.480 -0.011 0.000 0.246 208 M C 0.578 176.860 176.300 -0.030 0.000 1.096 208 M CA 0.590 55.776 55.300 -0.189 0.000 1.076 208 M CB -0.124 32.293 32.600 -0.305 0.000 1.504 208 M HN 0.319 nan 8.290 nan 0.000 0.524 209 D N -1.682 118.760 120.400 0.069 0.000 2.379 209 D HA 0.012 4.645 4.640 -0.011 0.000 0.208 209 D C 0.332 176.687 176.300 0.092 0.000 1.065 209 D CA 0.203 54.258 54.000 0.091 0.000 0.848 209 D CB 0.078 40.940 40.800 0.103 0.000 0.949 209 D HN 0.371 nan 8.370 nan 0.000 0.509 210 H N 2.096 121.187 119.070 0.034 0.000 2.767 210 H HA 0.059 4.608 4.556 -0.012 0.000 0.316 210 H C -1.219 174.127 175.328 0.030 0.000 1.059 210 H CA -1.169 54.906 56.048 0.045 0.000 1.461 210 H CB 1.558 31.369 29.762 0.083 0.000 1.475 210 H HN -0.155 nan 8.280 nan 0.000 0.531 211 P HA -0.221 nan 4.420 nan 0.000 0.216 211 P C 0.592 177.958 177.300 0.111 0.000 1.153 211 P CA 1.501 64.605 63.100 0.006 0.000 0.858 211 P CB 0.405 32.058 31.700 -0.078 0.000 0.789 212 E N -0.295 120.093 120.200 0.314 0.000 2.106 212 E HA -0.073 4.270 4.350 -0.011 0.000 0.192 212 E C 2.207 178.759 176.600 -0.080 0.000 0.984 212 E CA 0.796 57.328 56.400 0.219 0.000 0.806 212 E CB -0.477 29.485 29.700 0.437 0.000 0.750 212 E HN 0.091 nan 8.360 nan 0.000 0.458 213 V N 1.796 121.680 119.914 -0.050 0.000 2.295 213 V HA -0.259 3.854 4.120 -0.011 0.000 0.246 213 V C 2.297 178.309 176.094 -0.137 0.000 1.049 213 V CA 1.511 63.643 62.300 -0.280 0.000 1.024 213 V CB -0.413 31.325 31.823 -0.140 0.000 0.648 213 V HN 0.249 nan 8.190 nan 0.000 0.447 214 I N 0.712 121.290 120.570 0.014 0.000 2.127 214 I HA -0.302 3.861 4.170 -0.011 0.000 0.241 214 I C 2.464 178.625 176.117 0.072 0.000 1.075 214 I CA 2.393 63.784 61.300 0.152 0.000 1.334 214 I CB -0.605 37.492 38.000 0.162 0.000 1.040 214 I HN 0.438 nan 8.210 nan 0.000 0.405 215 N N 0.873 119.560 118.700 -0.022 0.000 2.120 215 N HA -0.266 4.467 4.740 -0.011 0.000 0.188 215 N C 1.776 177.221 175.510 -0.110 0.000 1.024 215 N CA 1.675 54.681 53.050 -0.073 0.000 0.852 215 N CB -0.073 38.386 38.487 -0.048 0.000 1.003 215 N HN 0.232 nan 8.380 nan 0.000 0.424 216 E N 0.501 120.541 120.200 -0.266 0.000 2.051 216 E HA -0.089 4.254 4.350 -0.011 0.000 0.192 216 E C 1.944 178.477 176.600 -0.112 0.000 0.991 216 E CA 1.295 57.437 56.400 -0.429 0.000 0.799 216 E CB -0.569 28.330 29.700 -1.336 0.000 0.748 216 E HN 0.508 nan 8.360 nan 0.000 0.449 217 L N -0.072 121.145 121.223 -0.010 0.000 2.141 217 L HA -0.084 4.249 4.340 -0.011 0.000 0.209 217 L C 2.730 179.949 176.870 0.582 0.000 1.094 217 L CA 1.141 56.147 54.840 0.276 0.000 0.763 217 L CB -0.313 41.877 42.059 0.218 0.000 0.908 217 L HN 0.113 nan 8.230 nan 0.000 0.437 218 R N 0.082 120.810 120.500 0.380 0.000 2.075 218 R HA -0.129 4.205 4.340 -0.011 0.000 0.232 218 R C 2.011 178.437 176.300 0.211 0.000 1.126 218 R CA 1.717 57.948 56.100 0.218 0.000 0.963 218 R CB -0.393 29.734 30.300 -0.289 0.000 0.858 218 R HN 0.503 nan 8.270 nan 0.000 0.435 219 N N -0.334 118.473 118.700 0.178 0.000 2.120 219 N HA -0.217 4.516 4.740 -0.011 0.000 0.188 219 N C 1.495 177.200 175.510 0.325 0.000 1.024 219 N CA 1.151 54.336 53.050 0.225 0.000 0.852 219 N CB -0.167 38.417 38.487 0.162 0.000 1.003 219 N HN 0.288 nan 8.380 nan 0.000 0.424 220 W N 2.009 123.422 121.300 0.188 0.000 2.358 220 W HA -0.014 4.639 4.660 -0.011 0.000 0.303 220 W C 2.235 178.941 176.519 0.311 0.000 1.208 220 W CA 1.549 58.975 57.345 0.135 0.000 1.274 220 W CB -0.829 28.519 29.460 -0.186 0.000 1.138 220 W HN -0.055 nan 8.180 nan 0.000 0.515 221 G N 0.943 109.808 108.800 0.108 0.000 2.476 221 G HA2 -0.354 3.599 3.960 -0.011 0.000 0.218 221 G HA3 -0.354 3.599 3.960 -0.011 0.000 0.218 221 G C 1.482 176.327 174.900 -0.092 0.000 1.164 221 G CA 2.639 47.678 45.100 -0.102 0.000 0.768 221 G HN 0.560 nan 8.290 nan 0.000 0.560 222 V N -2.437 117.483 119.914 0.010 0.000 2.453 222 V HA -0.012 4.101 4.120 -0.011 0.000 0.247 222 V C 2.316 178.443 176.094 0.054 0.000 1.048 222 V CA 1.597 63.906 62.300 0.014 0.000 1.049 222 V CB -0.951 30.897 31.823 0.041 0.000 0.672 222 V HN 0.513 nan 8.190 nan 0.000 0.457 223 W N 0.300 121.574 121.300 -0.043 0.000 2.358 223 W HA -0.207 4.445 4.660 -0.012 0.000 0.303 223 W C 2.461 178.952 176.519 -0.045 0.000 1.208 223 W CA 1.962 59.310 57.345 0.006 0.000 1.274 223 W CB -0.535 29.020 29.460 0.157 0.000 1.138 223 W HN 0.399 nan 8.180 nan 0.000 0.515 224 Y N 1.391 121.554 120.300 -0.229 0.000 2.145 224 Y HA -0.212 4.332 4.550 -0.011 0.000 0.286 224 Y C 2.533 178.238 175.900 -0.324 0.000 1.145 224 Y CA 2.648 60.495 58.100 -0.423 0.000 1.148 224 Y CB -0.996 37.029 38.460 -0.725 0.000 0.981 224 Y HN -0.130 nan 8.280 nan 0.000 0.507 225 T N 0.487 114.906 114.554 -0.225 0.000 2.746 225 T HA -0.192 4.151 4.350 -0.011 0.000 0.267 225 T C 1.664 176.186 174.700 -0.297 0.000 1.039 225 T CA 1.915 63.851 62.100 -0.273 0.000 1.142 225 T CB -0.419 68.354 68.868 -0.158 0.000 0.866 225 T HN 0.492 nan 8.240 nan 0.000 0.444 226 N N 0.226 118.764 118.700 -0.270 0.000 2.171 226 N HA -0.065 4.668 4.740 -0.011 0.000 0.184 226 N C 1.973 177.279 175.510 -0.339 0.000 1.021 226 N CA 1.257 54.153 53.050 -0.257 0.000 0.854 226 N CB -0.125 38.249 38.487 -0.188 0.000 0.994 226 N HN 0.233 nan 8.380 nan 0.000 0.426 227 T N 1.145 115.378 114.554 -0.535 0.000 2.720 227 T HA -0.057 4.286 4.350 -0.011 0.000 0.268 227 T C 1.607 176.065 174.700 -0.405 0.000 1.037 227 T CA 0.953 62.695 62.100 -0.596 0.000 1.144 227 T CB -0.065 68.150 68.868 -1.089 0.000 0.864 227 T HN 0.178 nan 8.240 nan 0.000 0.444 228 L N 0.568 121.551 121.223 -0.400 0.000 2.693 228 L HA 0.328 4.661 4.340 -0.011 0.000 0.235 228 L C 0.603 177.304 176.870 -0.282 0.000 1.127 228 L CA -0.237 54.406 54.840 -0.329 0.000 0.914 228 L CB -0.215 41.628 42.059 -0.361 0.000 1.193 228 L HN 0.196 nan 8.230 nan 0.000 0.502 229 N N 1.578 120.116 118.700 -0.270 0.000 2.725 229 N HA -0.201 4.533 4.740 -0.011 0.000 0.251 229 N C -0.342 175.038 175.510 -0.216 0.000 1.031 229 N CA 0.481 53.401 53.050 -0.217 0.000 0.720 229 N CB -1.200 37.183 38.487 -0.173 0.000 0.930 229 N HN 0.270 nan 8.380 nan 0.000 0.543 230 L N -0.172 120.888 121.223 -0.271 0.000 2.467 230 L HA 0.119 4.452 4.340 -0.011 0.000 0.270 230 L C 1.412 178.148 176.870 -0.223 0.000 1.205 230 L CA -0.067 54.617 54.840 -0.260 0.000 0.828 230 L CB 0.378 42.212 42.059 -0.374 0.000 1.101 230 L HN 0.176 nan 8.230 nan 0.000 0.479 231 D N 0.799 121.130 120.400 -0.114 0.000 2.417 231 D HA 0.217 4.851 4.640 -0.011 0.000 0.207 231 D C 0.616 176.905 176.300 -0.018 0.000 1.075 231 D CA 0.429 54.409 54.000 -0.034 0.000 0.851 231 D CB 1.509 42.352 40.800 0.072 0.000 0.976 231 D HN 0.717 nan 8.370 nan 0.000 0.505 232 G N -0.234 108.515 108.800 -0.086 0.000 2.554 232 G HA2 0.476 4.429 3.960 -0.011 0.000 0.306 232 G HA3 0.476 4.429 3.960 -0.011 0.000 0.306 232 G C -1.905 172.720 174.900 -0.459 0.000 1.320 232 G CA -0.703 44.201 45.100 -0.328 0.000 0.800 232 G HN -0.064 nan 8.290 nan 0.000 0.481 233 F N -0.528 119.387 119.950 -0.059 0.000 2.626 233 F HA 0.778 5.298 4.527 -0.011 0.000 0.311 233 F C 0.016 175.771 175.800 -0.074 0.000 1.088 233 F CA -1.113 56.923 58.000 0.060 0.000 0.949 233 F CB 2.421 41.515 39.000 0.157 0.000 1.322 233 F HN 0.383 nan 8.300 nan 0.000 0.461 234 R N 2.989 123.620 120.500 0.219 0.000 2.388 234 R HA 0.543 4.876 4.340 -0.011 0.000 0.314 234 R C -1.658 174.710 176.300 0.113 0.000 0.959 234 R CA -0.282 55.768 56.100 -0.083 0.000 0.851 234 R CB 0.650 30.542 30.300 -0.680 0.000 1.168 234 R HN 0.777 nan 8.270 nan 0.000 0.472 235 I N 3.458 124.076 120.570 0.080 0.000 2.325 235 I HA 0.130 4.293 4.170 -0.011 0.000 0.291 235 I C 0.351 176.536 176.117 0.114 0.000 1.019 235 I CA -0.650 60.697 61.300 0.079 0.000 1.302 235 I CB 1.268 39.264 38.000 -0.006 0.000 1.401 235 I HN 0.482 nan 8.210 nan 0.000 0.485 236 D N 5.519 126.009 120.400 0.149 0.000 2.345 236 D HA 0.390 5.024 4.640 -0.011 0.000 0.247 236 D C 0.651 176.986 176.300 0.058 0.000 1.108 236 D CA 0.192 54.288 54.000 0.159 0.000 0.894 236 D CB 0.989 41.962 40.800 0.289 0.000 1.203 236 D HN 0.780 nan 8.370 nan 0.000 0.430 237 A N 2.672 125.516 122.820 0.039 0.000 2.511 237 A HA -0.178 4.135 4.320 -0.011 0.000 0.297 237 A C 1.492 179.046 177.584 -0.051 0.000 1.476 237 A CA 0.973 53.026 52.037 0.026 0.000 0.757 237 A CB -2.226 16.849 19.000 0.125 0.000 1.072 237 A HN 1.028 nan 8.150 nan 0.000 0.413 238 V N -1.217 118.621 119.914 -0.126 0.000 2.759 238 V HA -0.222 3.892 4.120 -0.011 0.000 0.256 238 V C 2.084 178.058 176.094 -0.200 0.000 1.080 238 V CA 2.281 64.517 62.300 -0.107 0.000 1.101 238 V CB -0.808 30.939 31.823 -0.128 0.000 0.698 238 V HN 0.958 nan 8.190 nan 0.000 0.477 239 K N -0.508 119.504 120.400 -0.646 0.000 2.432 239 K HA -0.062 4.251 4.320 -0.011 0.000 0.196 239 K C 1.472 177.763 176.600 -0.516 0.000 1.038 239 K CA 1.288 57.098 56.287 -0.796 0.000 0.986 239 K CB -0.394 31.109 32.500 -1.661 0.000 0.782 239 K HN 0.621 nan 8.250 nan 0.000 0.485 240 H N 0.297 119.254 119.070 -0.187 0.000 2.594 240 H HA 0.339 4.883 4.556 -0.021 0.000 0.279 240 H C 0.004 175.319 175.328 -0.022 0.000 1.042 240 H CA -0.138 55.825 56.048 -0.142 0.000 1.177 240 H CB 0.418 30.031 29.762 -0.248 0.000 1.524 240 H HN 0.121 nan 8.280 nan 0.000 0.537 241 I N 1.410 122.056 120.570 0.127 0.000 2.509 241 I HA 0.124 4.287 4.170 -0.011 0.000 0.293 241 I C 0.468 176.728 176.117 0.238 0.000 1.020 241 I CA -1.019 60.373 61.300 0.153 0.000 1.088 241 I CB 2.689 40.777 38.000 0.146 0.000 1.267 241 I HN -0.180 nan 8.210 nan 0.000 0.430 242 K N 5.627 126.126 120.400 0.164 0.000 2.405 242 K HA -0.068 4.245 4.320 -0.011 0.000 0.273 242 K C 0.614 177.401 176.600 0.312 0.000 1.116 242 K CA 0.590 56.963 56.287 0.143 0.000 1.155 242 K CB 0.203 32.787 32.500 0.140 0.000 0.858 242 K HN 0.567 nan 8.250 nan 0.000 0.477 243 Y N 1.665 122.007 120.300 0.071 0.000 2.081 243 Y HA -0.349 4.191 4.550 -0.016 0.000 0.280 243 Y C 2.638 178.550 175.900 0.020 0.000 1.163 243 Y CA 1.033 59.168 58.100 0.059 0.000 1.135 243 Y CB -0.146 38.271 38.460 -0.071 0.000 0.970 243 Y HN 0.797 nan 8.280 nan 0.000 0.498 244 S N -0.419 115.385 115.700 0.174 0.000 2.442 244 S HA -0.273 4.191 4.470 -0.011 0.000 0.236 244 S C 1.678 176.364 174.600 0.142 0.000 1.007 244 S CA 1.142 59.407 58.200 0.109 0.000 0.965 244 S CB -1.096 62.151 63.200 0.078 0.000 0.773 244 S HN 0.610 nan 8.310 nan 0.000 0.504 245 Y N 2.750 123.110 120.300 0.100 0.000 2.163 245 Y HA -0.083 4.460 4.550 -0.012 0.000 0.288 245 Y C 2.457 178.445 175.900 0.146 0.000 1.136 245 Y CA 1.946 60.111 58.100 0.109 0.000 1.147 245 Y CB -0.907 37.602 38.460 0.083 0.000 0.987 245 Y HN 0.251 nan 8.280 nan 0.000 0.509 246 T N 1.701 116.271 114.554 0.027 0.000 2.746 246 T HA -0.193 4.150 4.350 -0.011 0.000 0.267 246 T C 1.980 176.675 174.700 -0.009 0.000 1.039 246 T CA 1.517 63.591 62.100 -0.043 0.000 1.142 246 T CB -0.340 68.614 68.868 0.143 0.000 0.866 246 T HN 0.310 nan 8.240 nan 0.000 0.444 247 R N 1.214 121.733 120.500 0.031 0.000 2.080 247 R HA -0.155 4.178 4.340 -0.011 0.000 0.236 247 R C 1.657 177.968 176.300 0.018 0.000 1.137 247 R CA 2.035 58.158 56.100 0.039 0.000 0.943 247 R CB -0.537 29.769 30.300 0.010 0.000 0.846 247 R HN 0.299 nan 8.270 nan 0.000 0.431 248 D N -0.706 119.693 120.400 -0.002 0.000 2.178 248 D HA -0.160 4.473 4.640 -0.011 0.000 0.202 248 D C 1.471 177.767 176.300 -0.008 0.000 0.974 248 D CA 0.877 54.878 54.000 0.000 0.000 0.841 248 D CB -0.505 40.304 40.800 0.016 0.000 0.953 248 D HN 0.382 nan 8.370 nan 0.000 0.478 249 W N 1.209 122.317 121.300 -0.320 0.000 2.355 249 W HA -0.156 4.499 4.660 -0.008 0.000 0.309 249 W C 1.974 178.425 176.519 -0.114 0.000 1.206 249 W CA 0.804 57.958 57.345 -0.318 0.000 1.284 249 W CB -0.479 28.606 29.460 -0.626 0.000 1.145 249 W HN -0.058 nan 8.180 nan 0.000 0.502 250 L N 0.716 121.935 121.223 -0.007 0.000 2.017 250 L HA -0.195 4.138 4.340 -0.011 0.000 0.208 250 L C 2.454 179.228 176.870 -0.159 0.000 1.073 250 L CA 2.787 57.544 54.840 -0.138 0.000 0.745 250 L CB -1.379 40.684 42.059 0.006 0.000 0.894 250 L HN -0.034 nan 8.230 nan 0.000 0.432 251 T N -2.048 112.462 114.554 -0.073 0.000 2.720 251 T HA -0.270 4.073 4.350 -0.011 0.000 0.268 251 T C 1.779 176.422 174.700 -0.095 0.000 1.037 251 T CA 1.708 63.772 62.100 -0.059 0.000 1.144 251 T CB -0.470 68.391 68.868 -0.013 0.000 0.864 251 T HN 0.571 nan 8.240 nan 0.000 0.444 252 H N 0.756 119.720 119.070 -0.176 0.000 2.321 252 H HA -0.032 4.517 4.556 -0.011 0.000 0.300 252 H C 2.030 177.223 175.328 -0.225 0.000 1.087 252 H CA 1.506 57.448 56.048 -0.177 0.000 1.319 252 H CB -0.490 29.165 29.762 -0.178 0.000 1.379 252 H HN 0.126 nan 8.280 nan 0.000 0.501 253 V N 0.710 120.413 119.914 -0.352 0.000 2.343 253 V HA -0.225 3.888 4.120 -0.011 0.000 0.247 253 V C 2.504 178.436 176.094 -0.269 0.000 1.051 253 V CA 2.200 64.284 62.300 -0.361 0.000 1.036 253 V CB -0.441 31.104 31.823 -0.463 0.000 0.654 253 V HN 0.406 nan 8.190 nan 0.000 0.451 254 R N 0.210 120.578 120.500 -0.220 0.000 2.075 254 R HA -0.124 4.209 4.340 -0.011 0.000 0.232 254 R C 2.178 178.380 176.300 -0.164 0.000 1.126 254 R CA 1.905 57.908 56.100 -0.162 0.000 0.963 254 R CB -0.451 29.781 30.300 -0.114 0.000 0.858 254 R HN 0.644 nan 8.270 nan 0.000 0.435 255 N N -0.744 117.841 118.700 -0.190 0.000 2.142 255 N HA -0.115 4.618 4.740 -0.011 0.000 0.186 255 N C 1.386 176.771 175.510 -0.209 0.000 1.023 255 N CA 1.532 54.475 53.050 -0.178 0.000 0.852 255 N CB 0.018 38.399 38.487 -0.177 0.000 0.998 255 N HN 0.157 nan 8.380 nan 0.000 0.424 256 T N -0.336 114.031 114.554 -0.311 0.000 2.770 256 T HA -0.109 4.234 4.350 -0.011 0.000 0.263 256 T C 2.324 176.924 174.700 -0.168 0.000 1.039 256 T CA 1.690 63.628 62.100 -0.269 0.000 1.142 256 T CB -0.433 68.209 68.868 -0.377 0.000 0.868 256 T HN 0.475 nan 8.240 nan 0.000 0.435 257 T N -1.022 113.431 114.554 -0.167 0.000 2.978 257 T HA 0.301 4.644 4.350 -0.011 0.000 0.262 257 T C 1.989 176.621 174.700 -0.113 0.000 1.063 257 T CA 1.186 63.208 62.100 -0.130 0.000 1.140 257 T CB -0.404 68.379 68.868 -0.142 0.000 0.886 257 T HN 0.559 nan 8.240 nan 0.000 0.470 258 G N 1.289 110.019 108.800 -0.117 0.000 2.176 258 G HA2 -0.221 3.732 3.960 -0.011 0.000 0.253 258 G HA3 -0.221 3.732 3.960 -0.011 0.000 0.253 258 G C 0.008 174.855 174.900 -0.088 0.000 0.979 258 G CA 0.166 45.210 45.100 -0.093 0.000 0.641 258 G HN 0.682 nan 8.290 nan 0.000 0.530 259 K N 0.829 121.167 120.400 -0.104 0.000 2.118 259 K HA 0.386 4.699 4.320 -0.011 0.000 0.267 259 K C -1.030 175.514 176.600 -0.093 0.000 0.991 259 K CA -1.441 54.787 56.287 -0.099 0.000 0.916 259 K CB 1.984 34.412 32.500 -0.121 0.000 1.041 259 K HN -0.021 nan 8.250 nan 0.000 0.455 260 P HA -0.166 nan 4.420 nan 0.000 0.218 260 P C -0.177 177.088 177.300 -0.058 0.000 1.148 260 P CA 1.015 64.088 63.100 -0.045 0.000 0.822 260 P CB 0.114 31.804 31.700 -0.016 0.000 0.784 261 M N -1.498 118.046 119.600 -0.093 0.000 3.797 261 M HA -0.184 4.290 4.480 -0.011 0.000 0.160 261 M C -0.075 176.158 176.300 -0.112 0.000 1.488 261 M CA -0.051 55.144 55.300 -0.175 0.000 1.019 261 M CB -2.644 29.794 32.600 -0.271 0.000 1.326 261 M HN 0.019 nan 8.290 nan 0.000 0.403 262 F N 2.004 121.841 119.950 -0.189 0.000 2.595 262 F HA 0.435 4.955 4.527 -0.011 0.000 0.359 262 F C 0.451 176.104 175.800 -0.245 0.000 1.147 262 F CA 0.526 58.413 58.000 -0.188 0.000 1.341 262 F CB 0.659 39.531 39.000 -0.213 0.000 1.104 262 F HN 0.620 nan 8.300 nan 0.000 0.603 263 A N 5.376 127.473 122.820 -1.204 0.000 2.488 263 A HA 0.630 4.943 4.320 -0.011 0.000 0.298 263 A C -1.816 175.225 177.584 -0.905 0.000 1.044 263 A CA -0.545 51.041 52.037 -0.752 0.000 0.693 263 A CB 1.535 20.407 19.000 -0.213 0.000 1.272 263 A HN 1.109 nan 8.150 nan 0.000 0.402 264 V N 2.072 121.656 119.914 -0.550 0.000 2.483 264 V HA 0.780 4.894 4.120 -0.011 0.000 0.297 264 V C 0.060 176.004 176.094 -0.250 0.000 1.027 264 V CA 0.127 62.162 62.300 -0.442 0.000 0.855 264 V CB 1.240 32.697 31.823 -0.610 0.000 0.995 264 V HN 1.842 nan 8.190 nan 0.000 0.424 265 A N 4.697 127.501 122.820 -0.027 0.000 2.306 265 A HA 0.695 5.008 4.320 -0.011 0.000 0.314 265 A C -0.081 177.596 177.584 0.155 0.000 1.164 265 A CA -0.555 51.543 52.037 0.101 0.000 0.822 265 A CB 0.887 20.060 19.000 0.289 0.000 1.130 265 A HN 0.980 nan 8.150 nan 0.000 0.496 266 E N 2.085 122.429 120.200 0.239 0.000 2.014 266 E HA 0.332 4.675 4.350 -0.011 0.000 0.275 266 E C -1.607 175.065 176.600 0.120 0.000 0.997 266 E CA -0.192 56.406 56.400 0.329 0.000 0.804 266 E CB 0.228 30.083 29.700 0.259 0.000 1.090 266 E HN 0.473 nan 8.360 nan 0.000 0.401 267 F N 6.465 126.372 119.950 -0.073 0.000 2.309 267 F HA 0.228 4.746 4.527 -0.014 0.000 0.366 267 F C -0.713 175.046 175.800 -0.068 0.000 1.104 267 F CA -0.819 57.041 58.000 -0.232 0.000 1.179 267 F CB 0.434 39.148 39.000 -0.477 0.000 1.437 267 F HN 0.557 nan 8.300 nan 0.000 0.528 268 W N 8.979 130.180 121.300 -0.165 0.000 2.430 268 W HA 0.327 4.969 4.660 -0.030 0.000 0.380 268 W C -1.102 175.421 176.519 0.006 0.000 1.045 268 W CA -0.446 56.883 57.345 -0.027 0.000 1.547 268 W CB 0.377 29.786 29.460 -0.085 0.000 1.554 268 W HN 0.452 nan 8.180 nan 0.000 0.378 269 K N 4.359 124.750 120.400 -0.015 0.000 2.571 269 K HA 0.017 4.331 4.320 -0.011 0.000 0.252 269 K C -0.484 176.116 176.600 -0.000 0.000 0.956 269 K CA -0.522 55.822 56.287 0.094 0.000 0.822 269 K CB 1.003 33.673 32.500 0.284 0.000 1.286 269 K HN 0.121 nan 8.250 nan 0.000 0.439 270 N N 3.103 121.772 118.700 -0.053 0.000 3.303 270 N HA 0.022 4.755 4.740 -0.011 0.000 0.304 270 N C -1.523 173.966 175.510 -0.035 0.000 1.302 270 N CA 0.160 53.156 53.050 -0.090 0.000 1.213 270 N CB 0.205 38.454 38.487 -0.397 0.000 1.481 270 N HN 0.469 nan 8.380 nan 0.000 0.546 271 D N 1.712 122.122 120.400 0.016 0.000 2.386 271 D HA 0.022 4.656 4.640 -0.011 0.000 0.247 271 D C 0.823 177.124 176.300 0.002 0.000 1.336 271 D CA -0.523 53.492 54.000 0.025 0.000 0.976 271 D CB 0.945 41.784 40.800 0.066 0.000 1.257 271 D HN 0.142 nan 8.370 nan 0.000 0.570 272 L N 4.698 125.923 121.223 0.003 0.000 2.012 272 L HA -0.074 4.259 4.340 -0.011 0.000 0.210 272 L C 2.162 179.012 176.870 -0.034 0.000 1.073 272 L CA 2.684 57.520 54.840 -0.006 0.000 0.748 272 L CB -0.569 41.509 42.059 0.032 0.000 0.891 272 L HN 0.490 nan 8.230 nan 0.000 0.431 273 A N -0.690 122.125 122.820 -0.009 0.000 1.940 273 A HA -0.134 4.179 4.320 -0.011 0.000 0.219 273 A C 2.430 179.980 177.584 -0.056 0.000 1.176 273 A CA 1.931 53.961 52.037 -0.012 0.000 0.631 273 A CB -1.135 17.876 19.000 0.018 0.000 0.814 273 A HN 0.606 nan 8.150 nan 0.000 0.446 274 A N -0.190 122.596 122.820 -0.056 0.000 1.898 274 A HA -0.011 4.302 4.320 -0.011 0.000 0.216 274 A C 2.091 179.415 177.584 -0.433 0.000 1.181 274 A CA 1.399 53.382 52.037 -0.091 0.000 0.620 274 A CB -0.525 18.530 19.000 0.091 0.000 0.819 274 A HN 0.492 nan 8.150 nan 0.000 0.442 275 I N -0.517 119.759 120.570 -0.490 0.000 2.315 275 I HA -0.221 3.942 4.170 -0.011 0.000 0.248 275 I C 2.391 178.212 176.117 -0.494 0.000 1.117 275 I CA 1.338 62.221 61.300 -0.695 0.000 1.404 275 I CB -0.384 37.375 38.000 -0.402 0.000 1.071 275 I HN 0.417 nan 8.210 nan 0.000 0.419 276 E N 0.643 120.640 120.200 -0.339 0.000 2.106 276 E HA -0.239 4.104 4.350 -0.011 0.000 0.192 276 E C 1.782 178.178 176.600 -0.340 0.000 0.984 276 E CA 1.223 57.427 56.400 -0.325 0.000 0.806 276 E CB -0.154 29.469 29.700 -0.128 0.000 0.750 276 E HN 0.403 nan 8.360 nan 0.000 0.458 277 N N 0.162 118.707 118.700 -0.259 0.000 2.188 277 N HA -0.216 4.517 4.740 -0.011 0.000 0.184 277 N C 1.678 176.989 175.510 -0.332 0.000 1.018 277 N CA 0.940 53.867 53.050 -0.204 0.000 0.858 277 N CB -0.180 38.277 38.487 -0.050 0.000 0.989 277 N HN 0.166 nan 8.380 nan 0.000 0.426 278 Y N 0.759 120.691 120.300 -0.613 0.000 2.181 278 Y HA -0.048 4.497 4.550 -0.009 0.000 0.288 278 Y C 1.843 177.263 175.900 -0.799 0.000 1.146 278 Y CA 1.487 59.066 58.100 -0.869 0.000 1.164 278 Y CB -0.326 37.452 38.460 -1.138 0.000 0.982 278 Y HN 0.103 nan 8.280 nan 0.000 0.515 279 L N 0.317 121.007 121.223 -0.890 0.000 2.046 279 L HA -0.244 4.089 4.340 -0.011 0.000 0.208 279 L C 2.573 178.417 176.870 -1.711 0.000 1.077 279 L CA 1.555 55.660 54.840 -1.225 0.000 0.747 279 L CB -0.749 40.647 42.059 -1.105 0.000 0.896 279 L HN 0.347 nan 8.230 nan 0.000 0.432 280 N N 0.602 118.427 118.700 -1.457 0.000 2.058 280 N HA -0.195 4.538 4.740 -0.011 0.000 0.191 280 N C 1.668 176.691 175.510 -0.812 0.000 1.037 280 N CA 1.393 53.604 53.050 -1.399 0.000 0.848 280 N CB 0.092 38.216 38.487 -0.604 0.000 1.021 280 N HN 0.146 nan 8.380 nan 0.000 0.422 281 K N 0.116 120.174 120.400 -0.569 0.000 2.362 281 K HA -0.019 4.294 4.320 -0.011 0.000 0.200 281 K C 1.348 177.730 176.600 -0.364 0.000 1.046 281 K CA 1.081 57.174 56.287 -0.323 0.000 0.952 281 K CB -0.420 32.035 32.500 -0.076 0.000 0.753 281 K HN 0.503 nan 8.250 nan 0.000 0.466 282 T N -2.503 111.683 114.554 -0.613 0.000 3.134 282 T HA 0.137 4.480 4.350 -0.011 0.000 0.260 282 T C 0.383 174.884 174.700 -0.331 0.000 1.027 282 T CA -0.196 61.623 62.100 -0.467 0.000 0.913 282 T CB -0.039 68.420 68.868 -0.682 0.000 1.046 282 T HN -0.005 nan 8.240 nan 0.000 0.553 283 S N 1.352 116.844 115.700 -0.347 0.000 3.533 283 S HA -0.168 4.295 4.470 -0.011 0.000 0.347 283 S C 0.498 175.185 174.600 0.144 0.000 1.101 283 S CA 0.587 58.766 58.200 -0.036 0.000 1.009 283 S CB -2.523 60.707 63.200 0.049 0.000 0.916 283 S HN 0.793 nan 8.310 nan 0.000 0.496 284 W N -0.449 120.680 121.300 -0.284 0.000 5.692 284 W HA -0.319 4.336 4.660 -0.008 0.000 0.371 284 W C 0.892 177.352 176.519 -0.099 0.000 1.354 284 W CA 1.038 58.183 57.345 -0.332 0.000 0.955 284 W CB -2.616 26.602 29.460 -0.402 0.000 2.465 284 W HN 1.000 nan 8.180 nan 0.000 1.554 285 N N 0.596 119.335 118.700 0.066 0.000 2.449 285 N HA -0.072 4.661 4.740 -0.011 0.000 0.191 285 N C 0.684 176.316 175.510 0.204 0.000 1.161 285 N CA 0.672 53.813 53.050 0.153 0.000 0.863 285 N CB 0.086 38.649 38.487 0.127 0.000 0.980 285 N HN 0.317 nan 8.380 nan 0.000 0.458 286 H N -3.276 115.810 119.070 0.026 0.000 3.003 286 H HA 0.346 4.894 4.556 -0.012 0.000 0.327 286 H C -1.569 173.768 175.328 0.015 0.000 1.353 286 H CA -0.854 55.156 56.048 -0.063 0.000 1.142 286 H CB 0.885 30.571 29.762 -0.127 0.000 1.864 286 H HN -0.131 nan 8.280 nan 0.000 0.529 287 S N 0.133 115.810 115.700 -0.039 0.000 2.693 287 S HA 0.587 5.050 4.470 -0.011 0.000 0.276 287 S C 0.284 174.855 174.600 -0.048 0.000 1.192 287 S CA -0.175 58.031 58.200 0.010 0.000 0.994 287 S CB 1.428 64.683 63.200 0.092 0.000 1.012 287 S HN 0.635 nan 8.310 nan 0.000 0.550 288 V N -0.820 119.074 119.914 -0.033 0.000 2.962 288 V HA 0.687 4.801 4.120 -0.011 0.000 0.313 288 V C -1.089 174.968 176.094 -0.063 0.000 1.099 288 V CA -1.124 61.144 62.300 -0.053 0.000 0.971 288 V CB 0.907 32.725 31.823 -0.008 0.000 1.028 288 V HN 0.641 nan 8.190 nan 0.000 0.430 289 F N 1.397 121.383 119.950 0.060 0.000 2.484 289 F HA 0.305 4.824 4.527 -0.012 0.000 0.360 289 F C 1.124 177.027 175.800 0.172 0.000 1.101 289 F CA 0.151 58.206 58.000 0.090 0.000 1.251 289 F CB 0.447 39.395 39.000 -0.087 0.000 1.132 289 F HN 0.680 nan 8.300 nan 0.000 0.570 290 D N 3.848 124.526 120.400 0.464 0.000 2.600 290 D HA 0.060 4.693 4.640 -0.011 0.000 0.226 290 D C 1.172 177.627 176.300 0.257 0.000 1.119 290 D CA 0.221 54.390 54.000 0.281 0.000 1.051 290 D CB 0.263 41.184 40.800 0.202 0.000 1.106 290 D HN 0.304 nan 8.370 nan 0.000 0.491 291 V N 3.868 123.892 119.914 0.184 0.000 2.343 291 V HA -0.172 3.941 4.120 -0.011 0.000 0.247 291 V C -0.647 175.452 176.094 0.010 0.000 1.051 291 V CA 1.413 63.683 62.300 -0.051 0.000 1.036 291 V CB -1.077 30.505 31.823 -0.401 0.000 0.654 291 V HN 0.415 nan 8.190 nan 0.000 0.451 292 P HA -0.163 nan 4.420 nan 0.000 0.215 292 P C 1.943 179.289 177.300 0.077 0.000 1.153 292 P CA 1.204 64.366 63.100 0.102 0.000 0.853 292 P CB -0.077 31.662 31.700 0.066 0.000 0.788 293 L N -1.089 120.146 121.223 0.022 0.000 2.083 293 L HA -0.174 4.159 4.340 -0.011 0.000 0.209 293 L C 2.402 179.194 176.870 -0.131 0.000 1.083 293 L CA 1.940 56.763 54.840 -0.028 0.000 0.752 293 L CB -1.471 40.570 42.059 -0.030 0.000 0.899 293 L HN 0.020 nan 8.230 nan 0.000 0.433 294 H N -1.418 117.440 119.070 -0.353 0.000 2.290 294 H HA -0.261 4.286 4.556 -0.015 0.000 0.298 294 H C 1.893 177.021 175.328 -0.333 0.000 1.087 294 H CA 2.561 58.269 56.048 -0.567 0.000 1.291 294 H CB -0.612 28.614 29.762 -0.893 0.000 1.369 294 H HN 0.442 nan 8.280 nan 0.000 0.492 295 Y N 0.653 120.756 120.300 -0.329 0.000 2.333 295 Y HA -0.134 4.417 4.550 0.002 0.000 0.290 295 Y C 2.522 178.349 175.900 -0.121 0.000 1.144 295 Y CA 1.517 59.485 58.100 -0.220 0.000 1.228 295 Y CB -0.459 37.970 38.460 -0.051 0.000 0.985 295 Y HN 0.449 nan 8.280 nan 0.000 0.542 296 N N -0.198 118.509 118.700 0.011 0.000 2.142 296 N HA -0.157 4.577 4.740 -0.011 0.000 0.186 296 N C 1.650 176.981 175.510 -0.298 0.000 1.023 296 N CA 1.135 54.174 53.050 -0.019 0.000 0.852 296 N CB -0.291 38.224 38.487 0.048 0.000 0.998 296 N HN 0.270 nan 8.380 nan 0.000 0.424 297 L N -0.024 121.032 121.223 -0.278 0.000 2.056 297 L HA -0.190 4.143 4.340 -0.011 0.000 0.207 297 L C 2.451 179.038 176.870 -0.472 0.000 1.078 297 L CA 1.061 55.715 54.840 -0.310 0.000 0.749 297 L CB -0.623 41.336 42.059 -0.168 0.000 0.901 297 L HN 0.267 nan 8.230 nan 0.000 0.433 298 Y N 1.372 121.379 120.300 -0.489 0.000 2.145 298 Y HA -0.244 4.300 4.550 -0.009 0.000 0.286 298 Y C 2.509 178.223 175.900 -0.310 0.000 1.145 298 Y CA 1.618 59.478 58.100 -0.399 0.000 1.148 298 Y CB -0.386 37.833 38.460 -0.400 0.000 0.981 298 Y HN 0.183 nan 8.280 nan 0.000 0.507 299 N N 0.588 118.989 118.700 -0.498 0.000 2.166 299 N HA -0.162 4.572 4.740 -0.011 0.000 0.186 299 N C 1.999 177.213 175.510 -0.493 0.000 1.019 299 N CA 1.405 54.211 53.050 -0.406 0.000 0.856 299 N CB -0.623 37.906 38.487 0.070 0.000 0.993 299 N HN 0.545 nan 8.380 nan 0.000 0.426 300 A N 0.990 123.216 122.820 -0.991 0.000 1.902 300 A HA -0.138 4.175 4.320 -0.011 0.000 0.217 300 A C 2.404 179.368 177.584 -1.033 0.000 1.181 300 A CA 2.071 53.326 52.037 -1.303 0.000 0.623 300 A CB -0.794 17.079 19.000 -1.878 0.000 0.818 300 A HN 0.454 nan 8.150 nan 0.000 0.443 301 S N -0.349 114.574 115.700 -1.296 0.000 2.447 301 S HA -0.127 4.337 4.470 -0.011 0.000 0.233 301 S C 1.415 175.900 174.600 -0.191 0.000 1.006 301 S CA 1.457 59.111 58.200 -0.910 0.000 0.957 301 S CB -0.502 62.236 63.200 -0.770 0.000 0.773 301 S HN 0.581 nan 8.310 nan 0.000 0.507 302 N N 0.438 118.926 118.700 -0.353 0.000 2.280 302 N HA 0.223 4.956 4.740 -0.011 0.000 0.192 302 N C 0.777 176.273 175.510 -0.022 0.000 1.109 302 N CA 0.354 53.284 53.050 -0.201 0.000 0.855 302 N CB 0.066 38.217 38.487 -0.560 0.000 0.974 302 N HN 0.323 nan 8.380 nan 0.000 0.482 303 S N -0.815 114.915 115.700 0.051 0.000 2.575 303 S HA 0.213 4.677 4.470 -0.011 0.000 0.215 303 S C 1.189 175.954 174.600 0.276 0.000 0.966 303 S CA 0.301 58.605 58.200 0.172 0.000 0.911 303 S CB -0.003 63.363 63.200 0.277 0.000 0.780 303 S HN 0.535 nan 8.310 nan 0.000 0.514 304 G N 1.293 110.240 108.800 0.244 0.000 2.233 304 G HA2 -0.167 3.786 3.960 -0.011 0.000 0.270 304 G HA3 -0.167 3.786 3.960 -0.011 0.000 0.270 304 G C 0.957 175.965 174.900 0.180 0.000 1.011 304 G CA 0.391 45.586 45.100 0.158 0.000 0.762 304 G HN 1.332 nan 8.290 nan 0.000 0.511 305 G N -2.430 106.524 108.800 0.256 0.000 2.194 305 G HA2 -0.280 3.673 3.960 -0.011 0.000 0.236 305 G HA3 -0.280 3.673 3.960 -0.011 0.000 0.236 305 G C 0.741 175.732 174.900 0.153 0.000 0.987 305 G CA 0.767 45.979 45.100 0.186 0.000 0.635 305 G HN 0.927 nan 8.290 nan 0.000 0.520 306 Y N -0.256 120.145 120.300 0.168 0.000 2.529 306 Y HA 0.477 5.021 4.550 -0.011 0.000 0.290 306 Y C 1.343 177.340 175.900 0.161 0.000 1.177 306 Y CA -0.442 57.743 58.100 0.141 0.000 1.305 306 Y CB -0.005 38.503 38.460 0.080 0.000 1.047 306 Y HN 0.330 nan 8.280 nan 0.000 0.522 307 F N 1.453 121.517 119.950 0.191 0.000 2.429 307 F HA 0.137 4.655 4.527 -0.014 0.000 0.348 307 F C 0.460 176.349 175.800 0.149 0.000 1.109 307 F CA -0.933 57.142 58.000 0.124 0.000 1.232 307 F CB 0.516 39.544 39.000 0.046 0.000 1.157 307 F HN -0.128 nan 8.300 nan 0.000 0.564 308 D N 6.790 127.038 120.400 -0.253 0.000 2.435 308 D HA 0.045 4.678 4.640 -0.011 0.000 0.230 308 D C 1.127 177.571 176.300 0.240 0.000 1.215 308 D CA -0.079 53.921 54.000 0.001 0.000 0.947 308 D CB 0.466 41.194 40.800 -0.120 0.000 1.048 308 D HN 0.499 nan 8.370 nan 0.000 0.512 309 M N 2.622 122.500 119.600 0.464 0.000 2.435 309 M HA -0.133 4.340 4.480 -0.011 0.000 0.262 309 M C 1.648 178.235 176.300 0.478 0.000 1.065 309 M CA 0.949 56.566 55.300 0.529 0.000 1.076 309 M CB -0.454 32.386 32.600 0.400 0.000 1.403 309 M HN 0.380 nan 8.290 nan 0.000 0.454 310 R N 0.330 121.054 120.500 0.373 0.000 2.148 310 R HA -0.075 4.259 4.340 -0.011 0.000 0.227 310 R C 0.749 177.263 176.300 0.357 0.000 1.103 310 R CA 0.876 57.211 56.100 0.391 0.000 0.983 310 R CB -0.139 30.321 30.300 0.265 0.000 0.874 310 R HN 0.458 nan 8.270 nan 0.000 0.451 311 N N 0.447 119.314 118.700 0.279 0.000 2.273 311 N HA 0.038 4.771 4.740 -0.011 0.000 0.231 311 N C 1.028 176.727 175.510 0.315 0.000 1.134 311 N CA 0.086 53.255 53.050 0.198 0.000 0.856 311 N CB 0.505 39.029 38.487 0.062 0.000 1.068 311 N HN 0.209 nan 8.380 nan 0.000 0.510 312 I N 0.238 121.095 120.570 0.479 0.000 2.567 312 I HA -0.118 4.045 4.170 -0.011 0.000 0.257 312 I C 1.107 177.369 176.117 0.241 0.000 1.184 312 I CA 1.116 62.689 61.300 0.455 0.000 1.451 312 I CB 0.343 38.594 38.000 0.419 0.000 1.089 312 I HN 0.091 nan 8.210 nan 0.000 0.441 313 L N -0.251 121.058 121.223 0.143 0.000 2.640 313 L HA 0.143 4.477 4.340 -0.011 0.000 0.230 313 L C 0.446 177.319 176.870 0.006 0.000 1.123 313 L CA -0.115 54.737 54.840 0.019 0.000 0.900 313 L CB -0.362 41.618 42.059 -0.131 0.000 1.146 313 L HN 0.145 nan 8.230 nan 0.000 0.484 314 N N 0.594 119.319 118.700 0.041 0.000 2.483 314 N HA 0.147 4.880 4.740 -0.011 0.000 0.264 314 N C 1.092 176.630 175.510 0.046 0.000 1.197 314 N CA 0.678 53.745 53.050 0.028 0.000 0.927 314 N CB 0.649 39.158 38.487 0.038 0.000 1.065 314 N HN 0.257 nan 8.380 nan 0.000 0.461 315 G N 0.940 109.758 108.800 0.030 0.000 2.179 315 G HA2 -0.330 3.623 3.960 -0.011 0.000 0.260 315 G HA3 -0.330 3.623 3.960 -0.011 0.000 0.260 315 G C 0.289 175.219 174.900 0.050 0.000 0.977 315 G CA 0.439 45.564 45.100 0.042 0.000 0.641 315 G HN 0.705 nan 8.290 nan 0.000 0.533 316 S N -0.833 114.894 115.700 0.046 0.000 2.624 316 S HA 0.619 5.082 4.470 -0.011 0.000 0.263 316 S C 1.486 176.133 174.600 0.078 0.000 1.287 316 S CA 0.053 58.286 58.200 0.054 0.000 0.990 316 S CB 1.993 65.216 63.200 0.037 0.000 0.950 316 S HN 0.710 nan 8.310 nan 0.000 0.561 317 V N 1.079 121.052 119.914 0.099 0.000 2.488 317 V HA -0.056 4.057 4.120 -0.011 0.000 0.246 317 V C 2.437 178.633 176.094 0.170 0.000 1.046 317 V CA 1.251 63.647 62.300 0.160 0.000 1.053 317 V CB -0.600 31.298 31.823 0.126 0.000 0.679 317 V HN 0.780 nan 8.190 nan 0.000 0.458 318 V N -0.054 119.925 119.914 0.108 0.000 2.759 318 V HA -0.276 3.837 4.120 -0.011 0.000 0.256 318 V C 2.357 178.461 176.094 0.018 0.000 1.080 318 V CA 2.404 64.750 62.300 0.077 0.000 1.101 318 V CB -0.014 31.840 31.823 0.052 0.000 0.698 318 V HN 0.684 nan 8.190 nan 0.000 0.477 319 Q N -0.483 119.314 119.800 -0.006 0.000 2.083 319 Q HA -0.182 4.151 4.340 -0.011 0.000 0.198 319 Q C 2.140 178.087 176.000 -0.089 0.000 0.969 319 Q CA 1.683 57.448 55.803 -0.063 0.000 0.838 319 Q CB 0.035 28.732 28.738 -0.068 0.000 0.900 319 Q HN 0.597 nan 8.270 nan 0.000 0.436 320 K N -1.242 119.096 120.400 -0.104 0.000 2.334 320 K HA 0.080 4.393 4.320 -0.011 0.000 0.195 320 K C -0.063 176.205 176.600 -0.553 0.000 1.045 320 K CA 0.221 56.319 56.287 -0.315 0.000 1.004 320 K CB 0.662 32.938 32.500 -0.373 0.000 0.837 320 K HN 0.222 nan 8.250 nan 0.000 0.510 321 H N 0.688 119.793 119.070 0.058 0.000 2.379 321 H HA 0.136 4.685 4.556 -0.011 0.000 0.229 321 H C -2.145 173.252 175.328 0.115 0.000 1.423 321 H CA -1.610 54.508 56.048 0.117 0.000 1.375 321 H CB 1.034 30.892 29.762 0.160 0.000 1.592 321 H HN 0.018 nan 8.280 nan 0.000 0.507 322 P HA -0.143 nan 4.420 nan 0.000 0.215 322 P C 1.344 178.687 177.300 0.072 0.000 1.153 322 P CA 1.192 64.334 63.100 0.069 0.000 0.853 322 P CB 0.254 31.958 31.700 0.006 0.000 0.788 323 I N -5.431 115.164 120.570 0.042 0.000 3.810 323 I HA 0.200 4.363 4.170 -0.011 0.000 0.322 323 I C 1.010 177.017 176.117 -0.184 0.000 1.288 323 I CA 0.223 61.481 61.300 -0.069 0.000 1.143 323 I CB -0.689 37.222 38.000 -0.149 0.000 1.012 323 I HN -0.104 nan 8.210 nan 0.000 0.423 324 H N 1.592 120.752 119.070 0.149 0.000 2.785 324 H HA 0.549 5.098 4.556 -0.011 0.000 0.268 324 H C 0.003 175.403 175.328 0.120 0.000 1.153 324 H CA -0.027 56.106 56.048 0.141 0.000 1.111 324 H CB 1.091 30.951 29.762 0.163 0.000 1.633 324 H HN 0.462 nan 8.280 nan 0.000 0.576 325 A N 1.305 124.255 122.820 0.217 0.000 2.343 325 A HA 0.527 4.840 4.320 -0.011 0.000 0.316 325 A C -0.411 177.296 177.584 0.205 0.000 1.104 325 A CA -0.496 51.653 52.037 0.188 0.000 0.768 325 A CB 1.515 20.622 19.000 0.179 0.000 1.213 325 A HN 0.042 nan 8.150 nan 0.000 0.456 326 V N 3.523 123.538 119.914 0.168 0.000 2.318 326 V HA 0.359 4.472 4.120 -0.011 0.000 0.271 326 V C 0.632 176.919 176.094 0.323 0.000 1.030 326 V CA -0.145 62.261 62.300 0.176 0.000 0.844 326 V CB 1.012 32.783 31.823 -0.087 0.000 1.015 326 V HN 1.020 nan 8.190 nan 0.000 0.460 327 T N 3.238 117.968 114.554 0.292 0.000 2.897 327 T HA 0.728 5.071 4.350 -0.011 0.000 0.294 327 T C -0.623 174.330 174.700 0.421 0.000 1.004 327 T CA -0.369 61.913 62.100 0.302 0.000 1.106 327 T CB 0.992 69.952 68.868 0.154 0.000 0.949 327 T HN 0.634 nan 8.240 nan 0.000 0.520 328 F N -0.222 119.802 119.950 0.123 0.000 2.654 328 F HA 0.659 5.177 4.527 -0.015 0.000 0.308 328 F C -0.174 175.613 175.800 -0.022 0.000 1.108 328 F CA -1.581 56.470 58.000 0.085 0.000 0.957 328 F CB 0.473 39.554 39.000 0.136 0.000 1.309 328 F HN 0.272 nan 8.300 nan 0.000 0.446 329 V N -0.055 119.737 119.914 -0.204 0.000 2.374 329 V HA 0.150 4.264 4.120 -0.011 0.000 0.241 329 V C 0.082 176.077 176.094 -0.166 0.000 1.034 329 V CA 1.432 63.517 62.300 -0.358 0.000 1.037 329 V CB -0.378 31.058 31.823 -0.644 0.000 0.682 329 V HN 0.829 nan 8.190 nan 0.000 0.463 330 D N -1.286 119.164 120.400 0.084 0.000 2.596 330 D HA 0.426 5.059 4.640 -0.011 0.000 0.262 330 D C -1.052 175.099 176.300 -0.249 0.000 1.210 330 D CA -0.303 53.739 54.000 0.071 0.000 0.873 330 D CB 2.616 43.559 40.800 0.238 0.000 1.408 330 D HN 0.528 nan 8.370 nan 0.000 0.441 331 N N -1.859 116.445 118.700 -0.661 0.000 3.277 331 N HA 0.091 4.825 4.740 -0.011 0.000 0.278 331 N C 0.923 175.912 175.510 -0.867 0.000 1.544 331 N CA -0.572 51.726 53.050 -1.254 0.000 0.869 331 N CB 1.201 39.262 38.487 -0.710 0.000 1.584 331 N HN 0.338 nan 8.380 nan 0.000 0.564 332 H N -0.855 117.872 119.070 -0.571 0.000 2.518 332 H HA -0.046 4.505 4.556 -0.008 0.000 0.292 332 H C 0.010 175.149 175.328 -0.314 0.000 1.068 332 H CA 1.331 57.292 56.048 -0.146 0.000 1.275 332 H CB -0.344 29.505 29.762 0.145 0.000 1.375 332 H HN 0.543 nan 8.280 nan 0.000 0.563 333 D N 0.948 120.805 120.400 -0.905 0.000 2.162 333 D HA -0.085 4.549 4.640 -0.011 0.000 0.203 333 D C 2.115 178.017 176.300 -0.663 0.000 0.967 333 D CA 1.746 55.163 54.000 -0.972 0.000 0.840 333 D CB 0.083 39.973 40.800 -1.516 0.000 0.972 333 D HN 0.577 nan 8.370 nan 0.000 0.482 334 S N 0.278 115.714 115.700 -0.439 0.000 2.524 334 S HA -0.034 4.429 4.470 -0.011 0.000 0.216 334 S C 1.071 175.674 174.600 0.005 0.000 0.987 334 S CA -0.412 57.708 58.200 -0.134 0.000 0.909 334 S CB -0.198 63.016 63.200 0.024 0.000 0.781 334 S HN 0.300 nan 8.310 nan 0.000 0.521 335 Q N 1.456 121.214 119.800 -0.070 0.000 2.479 335 Q HA 0.266 4.599 4.340 -0.011 0.000 0.267 335 Q C -2.759 173.010 176.000 -0.385 0.000 1.071 335 Q CA -1.621 54.026 55.803 -0.260 0.000 0.935 335 Q CB -0.916 27.777 28.738 -0.074 0.000 1.295 335 Q HN 0.078 nan 8.270 nan 0.000 0.476 336 P HA -0.037 nan 4.420 nan 0.000 0.262 336 P C 0.474 177.519 177.300 -0.425 0.000 1.182 336 P CA 1.675 64.524 63.100 -0.418 0.000 0.761 336 P CB 0.401 31.858 31.700 -0.405 0.000 0.795 337 G N 1.479 110.168 108.800 -0.186 0.000 2.258 337 G HA2 -0.191 3.762 3.960 -0.011 0.000 0.233 337 G HA3 -0.191 3.762 3.960 -0.011 0.000 0.233 337 G C 0.249 175.083 174.900 -0.111 0.000 1.006 337 G CA -0.296 44.755 45.100 -0.082 0.000 0.620 337 G HN 0.495 nan 8.290 nan 0.000 0.511 338 E N 0.470 120.541 120.200 -0.215 0.000 2.371 338 E HA 0.635 4.978 4.350 -0.011 0.000 0.257 338 E C 1.655 178.106 176.600 -0.249 0.000 1.134 338 E CA 0.261 56.471 56.400 -0.317 0.000 0.919 338 E CB 0.677 30.084 29.700 -0.487 0.000 1.025 338 E HN 0.566 nan 8.360 nan 0.000 0.438 339 A N 1.956 124.610 122.820 -0.277 0.000 1.892 339 A HA -0.165 4.148 4.320 -0.011 0.000 0.218 339 A C 1.795 179.272 177.584 -0.177 0.000 1.188 339 A CA 1.393 53.310 52.037 -0.200 0.000 0.631 339 A CB -0.469 18.406 19.000 -0.210 0.000 0.822 339 A HN 0.517 nan 8.150 nan 0.000 0.447 340 L N 0.219 121.281 121.223 -0.269 0.000 2.672 340 L HA 0.123 4.456 4.340 -0.011 0.000 0.236 340 L C 0.696 177.494 176.870 -0.120 0.000 1.186 340 L CA -0.413 54.309 54.840 -0.197 0.000 0.977 340 L CB -0.564 41.217 42.059 -0.463 0.000 1.203 340 L HN 0.479 nan 8.230 nan 0.000 0.448 341 E N 1.829 121.949 120.200 -0.133 0.000 2.708 341 E HA -0.106 4.237 4.350 -0.011 0.000 0.260 341 E C 0.019 176.576 176.600 -0.072 0.000 0.937 341 E CA 0.715 57.061 56.400 -0.090 0.000 0.953 341 E CB 0.413 30.067 29.700 -0.077 0.000 0.915 341 E HN 0.332 nan 8.360 nan 0.000 0.487 342 S N 4.201 119.864 115.700 -0.061 0.000 2.539 342 S HA 0.075 4.538 4.470 -0.011 0.000 0.176 342 S C -0.507 174.070 174.600 -0.037 0.000 0.829 342 S CA -0.734 57.216 58.200 -0.417 0.000 0.990 342 S CB -0.917 62.039 63.200 -0.406 0.000 1.717 342 S HN 0.462 nan 8.310 nan 0.000 0.519 343 F N 2.501 122.465 119.950 0.024 0.000 2.541 343 F HA 0.310 4.829 4.527 -0.014 0.000 0.378 343 F C 0.594 176.561 175.800 0.278 0.000 1.068 343 F CA -0.328 57.777 58.000 0.175 0.000 1.199 343 F CB 0.662 39.752 39.000 0.149 0.000 1.091 343 F HN 0.195 nan 8.300 nan 0.000 0.555 344 V N 7.054 126.894 119.914 -0.122 0.000 2.450 344 V HA -0.076 4.038 4.120 -0.011 0.000 0.281 344 V C 0.300 176.240 176.094 -0.256 0.000 1.019 344 V CA -0.207 61.995 62.300 -0.162 0.000 1.062 344 V CB 0.347 32.043 31.823 -0.211 0.000 0.979 344 V HN 0.690 nan 8.190 nan 0.000 0.477 345 Q N 3.170 122.894 119.800 -0.126 0.000 2.310 345 Q HA -0.047 4.286 4.340 -0.011 0.000 0.315 345 Q C 1.635 177.552 176.000 -0.139 0.000 1.081 345 Q CA 0.608 56.383 55.803 -0.048 0.000 0.981 345 Q CB 0.426 29.202 28.738 0.063 0.000 1.184 345 Q HN 1.021 nan 8.270 nan 0.000 0.389 346 S N 3.191 118.912 115.700 0.033 0.000 2.402 346 S HA -0.183 4.280 4.470 -0.011 0.000 0.233 346 S C 1.464 176.102 174.600 0.065 0.000 1.030 346 S CA 1.461 59.692 58.200 0.052 0.000 1.003 346 S CB -0.513 62.771 63.200 0.140 0.000 0.813 346 S HN 0.910 nan 8.310 nan 0.000 0.477 347 W N 0.342 121.695 121.300 0.089 0.000 2.402 347 W HA 0.037 4.690 4.660 -0.012 0.000 0.286 347 W C 1.639 178.220 176.519 0.103 0.000 1.221 347 W CA 0.399 57.794 57.345 0.083 0.000 1.257 347 W CB -0.913 28.600 29.460 0.088 0.000 1.120 347 W HN 0.340 nan 8.180 nan 0.000 0.551 348 F N 2.253 121.561 119.950 -1.070 0.000 2.698 348 F HA 0.183 4.705 4.527 -0.010 0.000 0.295 348 F C 2.534 178.034 175.800 -0.501 0.000 1.124 348 F CA 0.884 58.237 58.000 -1.078 0.000 1.426 348 F CB -0.314 37.732 39.000 -1.589 0.000 1.120 348 F HN -0.273 nan 8.300 nan 0.000 0.583 349 K N 0.963 121.199 120.400 -0.273 0.000 2.074 349 K HA -0.151 4.162 4.320 -0.011 0.000 0.209 349 K C -0.961 175.588 176.600 -0.085 0.000 1.048 349 K CA 1.986 58.182 56.287 -0.152 0.000 0.926 349 K CB -1.059 31.421 32.500 -0.033 0.000 0.713 349 K HN 0.154 nan 8.250 nan 0.000 0.444 350 P HA -0.118 nan 4.420 nan 0.000 0.218 350 P C 0.838 178.053 177.300 -0.142 0.000 1.149 350 P CA 0.941 64.014 63.100 -0.045 0.000 0.817 350 P CB 0.119 31.780 31.700 -0.064 0.000 0.785 351 L N -0.426 120.566 121.223 -0.385 0.000 2.017 351 L HA -0.128 4.206 4.340 -0.011 0.000 0.208 351 L C 2.533 179.159 176.870 -0.406 0.000 1.073 351 L CA 2.111 56.652 54.840 -0.498 0.000 0.745 351 L CB -1.895 39.575 42.059 -0.982 0.000 0.894 351 L HN -0.101 nan 8.230 nan 0.000 0.432 352 A N -1.452 121.046 122.820 -0.537 0.000 1.883 352 A HA -0.262 4.051 4.320 -0.011 0.000 0.217 352 A C 2.242 179.699 177.584 -0.211 0.000 1.186 352 A CA 1.737 53.585 52.037 -0.315 0.000 0.624 352 A CB -1.015 17.804 19.000 -0.303 0.000 0.822 352 A HN 0.409 nan 8.150 nan 0.000 0.444 353 Y N -0.192 120.060 120.300 -0.081 0.000 2.293 353 Y HA -0.049 4.495 4.550 -0.010 0.000 0.291 353 Y C 2.868 178.782 175.900 0.023 0.000 1.137 353 Y CA 0.688 58.782 58.100 -0.010 0.000 1.202 353 Y CB -0.514 37.941 38.460 -0.009 0.000 0.990 353 Y HN 0.338 nan 8.280 nan 0.000 0.537 354 A N -0.266 122.642 122.820 0.147 0.000 1.930 354 A HA -0.133 4.180 4.320 -0.011 0.000 0.217 354 A C 2.242 180.018 177.584 0.320 0.000 1.175 354 A CA 1.219 53.360 52.037 0.173 0.000 0.627 354 A CB -0.851 18.193 19.000 0.072 0.000 0.815 354 A HN 0.416 nan 8.150 nan 0.000 0.443 355 L N 0.707 122.084 121.223 0.256 0.000 2.017 355 L HA -0.138 4.195 4.340 -0.011 0.000 0.208 355 L C 2.301 179.194 176.870 0.039 0.000 1.073 355 L CA 2.663 57.626 54.840 0.205 0.000 0.745 355 L CB -0.709 41.419 42.059 0.114 0.000 0.894 355 L HN 0.670 nan 8.230 nan 0.000 0.432 356 I N -3.799 116.804 120.570 0.054 0.000 3.226 356 I HA -0.116 4.047 4.170 -0.011 0.000 0.277 356 I C 1.970 178.144 176.117 0.096 0.000 1.243 356 I CA 0.588 61.920 61.300 0.052 0.000 1.459 356 I CB -0.112 37.924 38.000 0.060 0.000 1.093 356 I HN 0.123 nan 8.210 nan 0.000 0.453 357 L N 1.224 122.530 121.223 0.139 0.000 2.298 357 L HA 0.055 4.388 4.340 -0.011 0.000 0.209 357 L C 2.385 179.310 176.870 0.092 0.000 1.084 357 L CA 1.315 56.230 54.840 0.126 0.000 0.816 357 L CB -0.327 41.821 42.059 0.148 0.000 0.967 357 L HN 0.395 nan 8.230 nan 0.000 0.460 358 T N -3.137 111.512 114.554 0.158 0.000 3.069 358 T HA 0.197 4.541 4.350 -0.011 0.000 0.252 358 T C 0.843 175.653 174.700 0.183 0.000 1.053 358 T CA -0.365 61.853 62.100 0.196 0.000 0.964 358 T CB 0.082 69.142 68.868 0.321 0.000 1.005 358 T HN 0.073 nan 8.240 nan 0.000 0.532 359 R N 1.376 121.873 120.500 -0.005 0.000 2.598 359 R HA 0.367 4.700 4.340 -0.011 0.000 0.279 359 R C 1.415 177.648 176.300 -0.111 0.000 0.984 359 R CA -0.376 55.606 56.100 -0.197 0.000 0.999 359 R CB 1.142 31.175 30.300 -0.445 0.000 1.114 359 R HN 0.500 nan 8.270 nan 0.000 0.493 360 E N 1.399 121.535 120.200 -0.108 0.000 2.208 360 E HA -0.121 4.222 4.350 -0.011 0.000 0.193 360 E C -0.126 176.438 176.600 -0.060 0.000 0.988 360 E CA 0.593 56.946 56.400 -0.079 0.000 0.828 360 E CB 0.177 29.840 29.700 -0.063 0.000 0.763 360 E HN 0.434 nan 8.360 nan 0.000 0.478 361 Q N 1.622 121.380 119.800 -0.070 0.000 2.306 361 Q HA 0.422 4.755 4.340 -0.011 0.000 0.241 361 Q C 0.635 176.635 176.000 0.000 0.000 0.948 361 Q CA 0.140 55.920 55.803 -0.038 0.000 0.886 361 Q CB 1.114 29.821 28.738 -0.052 0.000 1.227 361 Q HN 0.269 nan 8.270 nan 0.000 0.457 362 G N 0.650 109.477 108.800 0.045 0.000 2.733 362 G HA2 -0.247 3.707 3.960 -0.011 0.000 0.686 362 G HA3 -0.247 3.707 3.960 -0.011 0.000 0.686 362 G C -1.695 173.313 174.900 0.180 0.000 1.373 362 G CA -0.352 44.815 45.100 0.112 0.000 0.838 362 G HN 0.726 nan 8.290 nan 0.000 0.588 363 Y N 3.972 124.311 120.300 0.066 0.000 2.478 363 Y HA 0.596 5.139 4.550 -0.011 0.000 0.329 363 Y C -1.915 174.062 175.900 0.128 0.000 0.967 363 Y CA -3.028 55.108 58.100 0.059 0.000 1.255 363 Y CB 1.466 39.944 38.460 0.029 0.000 1.103 363 Y HN 0.560 nan 8.280 nan 0.000 0.497 364 P HA 0.133 nan 4.420 nan 0.000 0.275 364 P C -0.746 176.609 177.300 0.091 0.000 1.228 364 P CA -0.070 63.127 63.100 0.162 0.000 0.786 364 P CB 1.714 33.524 31.700 0.183 0.000 0.927 365 S N 1.650 117.483 115.700 0.222 0.000 2.557 365 S HA 0.417 4.880 4.470 -0.011 0.000 0.291 365 S C -0.820 174.015 174.600 0.392 0.000 1.116 365 S CA -0.669 57.700 58.200 0.281 0.000 0.992 365 S CB 0.642 64.086 63.200 0.406 0.000 1.028 365 S HN 0.164 nan 8.310 nan 0.000 0.484 366 V N 5.928 126.038 119.914 0.326 0.000 2.439 366 V HA 0.396 4.509 4.120 -0.011 0.000 0.282 366 V C -0.104 176.227 176.094 0.396 0.000 1.039 366 V CA -0.684 61.821 62.300 0.341 0.000 0.913 366 V CB 0.949 32.797 31.823 0.043 0.000 0.983 366 V HN 0.887 nan 8.190 nan 0.000 0.460 367 F N 4.277 124.407 119.950 0.300 0.000 2.438 367 F HA 0.213 4.735 4.527 -0.008 0.000 0.356 367 F C 1.140 177.050 175.800 0.184 0.000 1.099 367 F CA -0.602 57.535 58.000 0.227 0.000 1.185 367 F CB 0.691 39.870 39.000 0.298 0.000 1.115 367 F HN 0.689 nan 8.300 nan 0.000 0.526 368 Y N 5.371 125.584 120.300 -0.145 0.000 2.151 368 Y HA -0.177 4.366 4.550 -0.012 0.000 0.284 368 Y C 2.120 177.712 175.900 -0.512 0.000 1.166 368 Y CA 2.099 60.023 58.100 -0.293 0.000 1.163 368 Y CB -0.635 37.645 38.460 -0.299 0.000 0.974 368 Y HN 0.710 nan 8.280 nan 0.000 0.511 369 G N -0.470 107.671 108.800 -1.097 0.000 2.442 369 G HA2 -0.275 3.678 3.960 -0.011 0.000 0.219 369 G HA3 -0.275 3.678 3.960 -0.011 0.000 0.219 369 G C 1.314 176.030 174.900 -0.307 0.000 1.141 369 G CA 1.272 45.876 45.100 -0.827 0.000 0.763 369 G HN 0.410 nan 8.290 nan 0.000 0.554 370 D N -0.985 119.293 120.400 -0.204 0.000 2.137 370 D HA -0.033 4.600 4.640 -0.011 0.000 0.202 370 D C 1.937 178.209 176.300 -0.047 0.000 0.970 370 D CA 0.451 54.514 54.000 0.105 0.000 0.837 370 D CB -0.299 40.718 40.800 0.361 0.000 0.981 370 D HN 0.324 nan 8.370 nan 0.000 0.475 371 Y N 0.080 120.198 120.300 -0.303 0.000 2.133 371 Y HA -0.243 4.300 4.550 -0.012 0.000 0.287 371 Y C 1.566 177.113 175.900 -0.589 0.000 1.134 371 Y CA 1.614 59.409 58.100 -0.509 0.000 1.133 371 Y CB -0.215 37.834 38.460 -0.685 0.000 0.987 371 Y HN -0.044 nan 8.280 nan 0.000 0.502 372 Y N -0.034 120.083 120.300 -0.306 0.000 2.457 372 Y HA 0.387 4.930 4.550 -0.012 0.000 0.263 372 Y C 1.141 176.924 175.900 -0.196 0.000 1.164 372 Y CA 0.123 58.016 58.100 -0.345 0.000 1.274 372 Y CB 0.132 38.254 38.460 -0.564 0.000 1.097 372 Y HN 0.200 nan 8.280 nan 0.000 0.523 373 G N 0.900 109.681 108.800 -0.032 0.000 2.756 373 G HA2 -0.200 3.753 3.960 -0.011 0.000 0.678 373 G HA3 -0.200 3.753 3.960 -0.011 0.000 0.678 373 G C -0.804 174.137 174.900 0.069 0.000 1.349 373 G CA -0.588 44.532 45.100 0.033 0.000 0.847 373 G HN 0.121 nan 8.290 nan 0.000 0.548 374 I N 1.745 122.368 120.570 0.088 0.000 2.668 374 I HA 0.220 4.383 4.170 -0.011 0.000 0.276 374 I C -1.580 174.596 176.117 0.098 0.000 1.139 374 I CA -1.895 59.465 61.300 0.099 0.000 1.133 374 I CB 1.983 40.029 38.000 0.077 0.000 1.327 374 I HN 0.274 nan 8.210 nan 0.000 0.520 375 P HA -0.232 nan 4.420 nan 0.000 0.217 375 P C 1.720 179.033 177.300 0.021 0.000 1.151 375 P CA 1.750 64.879 63.100 0.048 0.000 0.849 375 P CB -0.020 31.705 31.700 0.041 0.000 0.787 376 T N -5.311 109.261 114.554 0.029 0.000 2.962 376 T HA -0.152 4.191 4.350 -0.011 0.000 0.270 376 T C 1.174 175.726 174.700 -0.246 0.000 1.088 376 T CA 1.216 63.267 62.100 -0.082 0.000 1.127 376 T CB -0.819 68.002 68.868 -0.078 0.000 0.883 376 T HN 0.298 nan 8.240 nan 0.000 0.493 377 H N 0.257 119.271 119.070 -0.092 0.000 2.492 377 H HA 0.403 4.953 4.556 -0.010 0.000 0.264 377 H C 1.544 176.857 175.328 -0.025 0.000 1.150 377 H CA -0.212 55.786 56.048 -0.084 0.000 0.962 377 H CB 0.293 29.976 29.762 -0.132 0.000 1.766 377 H HN 0.529 nan 8.280 nan 0.000 0.589 378 G N 1.566 110.399 108.800 0.055 0.000 2.258 378 G HA2 -0.298 3.655 3.960 -0.011 0.000 0.274 378 G HA3 -0.298 3.655 3.960 -0.011 0.000 0.274 378 G C 0.301 175.263 174.900 0.103 0.000 1.021 378 G CA 0.528 45.666 45.100 0.064 0.000 0.798 378 G HN 0.250 nan 8.290 nan 0.000 0.507 379 V N 3.015 123.004 119.914 0.125 0.000 2.353 379 V HA 0.325 4.438 4.120 -0.011 0.000 0.264 379 V C -0.758 175.410 176.094 0.124 0.000 1.049 379 V CA -1.317 61.087 62.300 0.172 0.000 0.896 379 V CB 1.099 33.064 31.823 0.237 0.000 1.025 379 V HN 0.314 nan 8.190 nan 0.000 0.475 380 P HA 0.038 nan 4.420 nan 0.000 0.270 380 P C 0.047 177.362 177.300 0.025 0.000 1.223 380 P CA 0.023 63.155 63.100 0.054 0.000 0.785 380 P CB 0.780 32.507 31.700 0.046 0.000 0.923 381 S N 1.343 117.031 115.700 -0.020 0.000 2.516 381 S HA 0.160 4.623 4.470 -0.011 0.000 0.282 381 S C 0.835 175.354 174.600 -0.136 0.000 1.286 381 S CA -0.276 57.866 58.200 -0.096 0.000 1.066 381 S CB -0.672 62.463 63.200 -0.108 0.000 0.884 381 S HN 0.338 nan 8.310 nan 0.000 0.491 382 M N 4.494 123.977 119.600 -0.194 0.000 2.589 382 M HA 0.152 4.625 4.480 -0.011 0.000 0.344 382 M C 1.526 177.638 176.300 -0.315 0.000 1.168 382 M CA -0.256 54.934 55.300 -0.182 0.000 0.956 382 M CB 0.288 32.837 32.600 -0.086 0.000 1.370 382 M HN 0.757 nan 8.290 nan 0.000 0.518 383 K N 0.013 120.085 120.400 -0.546 0.000 2.209 383 K HA -0.076 4.237 4.320 -0.011 0.000 0.204 383 K C 1.780 178.146 176.600 -0.389 0.000 1.048 383 K CA 1.904 57.709 56.287 -0.802 0.000 0.940 383 K CB -0.452 31.188 32.500 -1.432 0.000 0.729 383 K HN 0.279 nan 8.250 nan 0.000 0.451 384 S N 1.121 116.659 115.700 -0.271 0.000 2.447 384 S HA -0.078 4.386 4.470 -0.011 0.000 0.233 384 S C 1.652 176.174 174.600 -0.130 0.000 1.006 384 S CA 0.801 58.903 58.200 -0.163 0.000 0.957 384 S CB -0.097 63.029 63.200 -0.122 0.000 0.773 384 S HN 0.414 nan 8.310 nan 0.000 0.507 385 K N 0.123 120.440 120.400 -0.139 0.000 2.348 385 K HA 0.399 4.712 4.320 -0.011 0.000 0.194 385 K C 1.618 178.153 176.600 -0.109 0.000 1.052 385 K CA 0.328 56.551 56.287 -0.106 0.000 1.004 385 K CB 0.045 32.496 32.500 -0.082 0.000 0.873 385 K HN 0.381 nan 8.250 nan 0.000 0.523 386 I N 1.009 121.491 120.570 -0.147 0.000 2.703 386 I HA -0.137 4.026 4.170 -0.011 0.000 0.259 386 I C 1.402 177.485 176.117 -0.056 0.000 1.151 386 I CA 0.662 61.874 61.300 -0.146 0.000 1.470 386 I CB 0.018 37.874 38.000 -0.240 0.000 1.112 386 I HN 0.028 nan 8.210 nan 0.000 0.437 387 D N 1.594 121.974 120.400 -0.033 0.000 2.116 387 D HA -0.145 4.488 4.640 -0.011 0.000 0.193 387 D C -0.511 175.784 176.300 -0.008 0.000 0.998 387 D CA 1.667 55.674 54.000 0.011 0.000 0.836 387 D CB -1.476 39.321 40.800 -0.006 0.000 0.951 387 D HN 0.220 nan 8.370 nan 0.000 0.449 388 P HA -0.041 nan 4.420 nan 0.000 0.218 388 P C 1.625 178.907 177.300 -0.030 0.000 1.149 388 P CA 0.735 63.811 63.100 -0.041 0.000 0.817 388 P CB 0.026 31.680 31.700 -0.078 0.000 0.785 389 L N -1.764 119.441 121.223 -0.029 0.000 2.109 389 L HA -0.094 4.239 4.340 -0.011 0.000 0.207 389 L C 2.326 179.208 176.870 0.021 0.000 1.086 389 L CA 1.057 55.895 54.840 -0.004 0.000 0.760 389 L CB -0.819 41.247 42.059 0.012 0.000 0.910 389 L HN -0.030 nan 8.230 nan 0.000 0.437 390 L N -0.805 120.427 121.223 0.014 0.000 2.093 390 L HA -0.170 4.163 4.340 -0.011 0.000 0.208 390 L C 2.831 179.721 176.870 0.034 0.000 1.085 390 L CA 0.859 55.712 54.840 0.021 0.000 0.755 390 L CB -0.436 41.628 42.059 0.008 0.000 0.904 390 L HN 0.331 nan 8.230 nan 0.000 0.435 391 Q N -0.155 119.669 119.800 0.040 0.000 2.084 391 Q HA -0.176 4.157 4.340 -0.011 0.000 0.202 391 Q C 2.453 178.532 176.000 0.131 0.000 0.978 391 Q CA 1.726 57.572 55.803 0.070 0.000 0.844 391 Q CB -0.318 28.463 28.738 0.072 0.000 0.898 391 Q HN 0.539 nan 8.270 nan 0.000 0.426 392 A N 1.343 124.236 122.820 0.123 0.000 1.933 392 A HA -0.219 4.094 4.320 -0.011 0.000 0.218 392 A C 2.167 179.816 177.584 0.108 0.000 1.175 392 A CA 1.693 53.835 52.037 0.176 0.000 0.628 392 A CB -0.529 18.493 19.000 0.037 0.000 0.814 392 A HN 0.280 nan 8.150 nan 0.000 0.444 393 R N -0.587 119.932 120.500 0.032 0.000 2.075 393 R HA -0.155 4.178 4.340 -0.011 0.000 0.232 393 R C 2.398 178.641 176.300 -0.094 0.000 1.126 393 R CA 1.669 57.734 56.100 -0.057 0.000 0.963 393 R CB -0.307 29.983 30.300 -0.017 0.000 0.858 393 R HN 0.711 nan 8.270 nan 0.000 0.435 394 Q N -0.513 119.294 119.800 0.012 0.000 2.079 394 Q HA -0.139 4.195 4.340 -0.011 0.000 0.200 394 Q C 1.500 177.596 176.000 0.160 0.000 0.974 394 Q CA 2.027 57.874 55.803 0.072 0.000 0.840 394 Q CB 0.118 28.887 28.738 0.052 0.000 0.898 394 Q HN 0.385 nan 8.270 nan 0.000 0.430 395 T N -2.648 111.929 114.554 0.037 0.000 3.003 395 T HA 0.115 4.458 4.350 -0.011 0.000 0.261 395 T C 0.494 175.030 174.700 -0.273 0.000 1.003 395 T CA -0.237 61.791 62.100 -0.119 0.000 0.917 395 T CB 0.135 68.734 68.868 -0.448 0.000 1.084 395 T HN 0.360 nan 8.240 nan 0.000 0.522 396 Y N 0.877 121.250 120.300 0.121 0.000 2.467 396 Y HA 0.643 5.186 4.550 -0.012 0.000 0.259 396 Y C 1.698 177.580 175.900 -0.030 0.000 1.084 396 Y CA -0.463 57.664 58.100 0.045 0.000 1.275 396 Y CB 0.352 38.760 38.460 -0.087 0.000 1.208 396 Y HN 0.292 nan 8.280 nan 0.000 0.511 397 A N 0.840 123.575 122.820 -0.142 0.000 3.037 397 A HA 0.443 4.756 4.320 -0.011 0.000 0.272 397 A C -1.310 175.841 177.584 -0.722 0.000 1.723 397 A CA 0.308 52.157 52.037 -0.312 0.000 1.413 397 A CB -1.648 17.190 19.000 -0.270 0.000 1.112 397 A HN 0.341 nan 8.150 nan 0.000 0.606 398 Y N -0.241 120.030 120.300 -0.048 0.000 2.615 398 Y HA 0.626 5.170 4.550 -0.011 0.000 0.341 398 Y C 0.741 176.636 175.900 -0.008 0.000 1.089 398 Y CA -0.199 57.842 58.100 -0.098 0.000 1.049 398 Y CB 1.584 39.892 38.460 -0.254 0.000 1.296 398 Y HN 1.125 nan 8.280 nan 0.000 0.470 399 G N 0.229 109.131 108.800 0.169 0.000 2.796 399 G HA2 -0.153 3.800 3.960 -0.011 0.000 0.571 399 G HA3 -0.153 3.800 3.960 -0.011 0.000 0.571 399 G C -0.634 174.302 174.900 0.060 0.000 1.370 399 G CA -0.691 44.483 45.100 0.124 0.000 0.856 399 G HN 0.678 nan 8.290 nan 0.000 0.538 400 T N 0.956 115.535 114.554 0.043 0.000 2.933 400 T HA 0.338 4.681 4.350 -0.011 0.000 0.306 400 T C 0.639 175.236 174.700 -0.171 0.000 1.045 400 T CA 1.311 63.380 62.100 -0.052 0.000 1.143 400 T CB 0.898 69.753 68.868 -0.023 0.000 1.003 400 T HN 0.739 nan 8.240 nan 0.000 0.540 401 Q N 1.871 121.529 119.800 -0.237 0.000 2.309 401 Q HA 0.303 4.637 4.340 -0.011 0.000 0.264 401 Q C -1.259 174.532 176.000 -0.348 0.000 1.008 401 Q CA -0.862 54.822 55.803 -0.198 0.000 0.853 401 Q CB 0.914 29.630 28.738 -0.037 0.000 1.314 401 Q HN 0.709 nan 8.270 nan 0.000 0.448 402 H N 2.351 121.542 119.070 0.201 0.000 2.589 402 H HA 0.360 4.909 4.556 -0.011 0.000 0.351 402 H C -1.266 174.143 175.328 0.135 0.000 1.074 402 H CA -0.721 55.396 56.048 0.116 0.000 1.203 402 H CB 1.745 31.602 29.762 0.158 0.000 1.558 402 H HN 0.627 nan 8.280 nan 0.000 0.522 403 D N 2.073 122.532 120.400 0.098 0.000 2.185 403 D HA 0.200 4.833 4.640 -0.011 0.000 0.247 403 D C -0.327 175.952 176.300 -0.034 0.000 1.027 403 D CA -0.259 53.907 54.000 0.277 0.000 0.861 403 D CB 1.469 42.529 40.800 0.432 0.000 1.202 403 D HN 0.468 nan 8.370 nan 0.000 0.453 404 Y N 1.090 121.643 120.300 0.422 0.000 2.511 404 Y HA 0.269 4.812 4.550 -0.012 0.000 0.356 404 Y C -0.288 175.743 175.900 0.217 0.000 1.002 404 Y CA -0.689 57.588 58.100 0.295 0.000 1.127 404 Y CB 0.024 38.606 38.460 0.204 0.000 1.137 404 Y HN 0.204 nan 8.280 nan 0.000 0.652 405 F N 1.804 121.935 119.950 0.302 0.000 2.606 405 F HA 0.218 4.738 4.527 -0.011 0.000 0.347 405 F C 0.141 176.084 175.800 0.238 0.000 1.207 405 F CA -1.111 57.054 58.000 0.275 0.000 1.306 405 F CB -0.064 39.068 39.000 0.220 0.000 1.657 405 F HN 0.321 nan 8.300 nan 0.000 0.606 406 D N -1.479 119.140 120.400 0.365 0.000 2.696 406 D HA 0.105 4.738 4.640 -0.011 0.000 0.269 406 D C -0.065 176.431 176.300 0.327 0.000 1.319 406 D CA -0.029 54.160 54.000 0.315 0.000 0.826 406 D CB -0.188 40.797 40.800 0.308 0.000 1.086 406 D HN 0.298 nan 8.370 nan 0.000 0.481 407 H N 0.657 119.840 119.070 0.189 0.000 3.123 407 H HA 0.036 4.585 4.556 -0.011 0.000 0.346 407 H C 0.665 176.072 175.328 0.132 0.000 1.138 407 H CA -0.394 55.741 56.048 0.145 0.000 1.273 407 H CB 1.237 31.034 29.762 0.058 0.000 1.926 407 H HN 0.111 nan 8.280 nan 0.000 0.524 408 H N 2.159 121.106 119.070 -0.204 0.000 2.518 408 H HA -0.061 4.488 4.556 -0.012 0.000 0.289 408 H C -0.373 175.059 175.328 0.172 0.000 1.051 408 H CA 1.351 57.391 56.048 -0.013 0.000 1.280 408 H CB 0.442 30.135 29.762 -0.113 0.000 1.380 408 H HN 0.427 nan 8.280 nan 0.000 0.566 409 D N 0.744 121.134 120.400 -0.016 0.000 3.099 409 D HA 0.255 4.889 4.640 -0.011 0.000 0.291 409 D C 0.670 177.062 176.300 0.153 0.000 1.209 409 D CA 0.084 54.145 54.000 0.102 0.000 1.032 409 D CB 0.649 41.443 40.800 -0.010 0.000 1.324 409 D HN 0.237 nan 8.370 nan 0.000 0.440 410 I N 3.406 124.053 120.570 0.128 0.000 2.297 410 I HA 0.301 4.464 4.170 -0.011 0.000 0.291 410 I C 0.165 176.299 176.117 0.029 0.000 1.033 410 I CA -0.461 60.826 61.300 -0.021 0.000 1.253 410 I CB 0.668 38.543 38.000 -0.208 0.000 1.396 410 I HN -0.009 nan 8.210 nan 0.000 0.476 411 I N 2.568 123.133 120.570 -0.009 0.000 3.206 411 I HA 1.086 5.250 4.170 -0.011 0.000 0.313 411 I C 0.043 176.040 176.117 -0.201 0.000 1.103 411 I CA -0.727 60.530 61.300 -0.071 0.000 0.985 411 I CB 2.398 40.310 38.000 -0.146 0.000 1.240 411 I HN 0.575 nan 8.210 nan 0.000 0.464 412 G N 0.760 109.423 108.800 -0.228 0.000 2.349 412 G HA2 0.542 4.496 3.960 -0.011 0.000 0.294 412 G HA3 0.542 4.496 3.960 -0.011 0.000 0.294 412 G C -2.632 172.314 174.900 0.077 0.000 1.380 412 G CA -0.441 44.423 45.100 -0.394 0.000 0.811 412 G HN 1.231 nan 8.290 nan 0.000 0.519 413 W N -1.083 120.278 121.300 0.102 0.000 3.153 413 W HA 0.755 5.409 4.660 -0.011 0.000 0.316 413 W C -0.315 176.306 176.519 0.170 0.000 1.255 413 W CA -0.668 56.831 57.345 0.258 0.000 1.192 413 W CB 0.800 30.384 29.460 0.207 0.000 1.400 413 W HN 1.038 nan 8.180 nan 0.000 0.568 414 T N -0.476 114.354 114.554 0.461 0.000 2.916 414 T HA 0.833 5.176 4.350 -0.011 0.000 0.292 414 T C -0.898 173.971 174.700 0.282 0.000 1.064 414 T CA -1.141 61.128 62.100 0.283 0.000 1.011 414 T CB 2.154 71.176 68.868 0.257 0.000 1.152 414 T HN 0.639 nan 8.240 nan 0.000 0.510 415 R N 1.123 121.753 120.500 0.218 0.000 2.532 415 R HA 0.354 4.687 4.340 -0.011 0.000 0.297 415 R C 0.180 176.591 176.300 0.185 0.000 0.984 415 R CA -0.551 55.645 56.100 0.161 0.000 0.884 415 R CB 1.661 32.044 30.300 0.139 0.000 1.182 415 R HN 0.892 nan 8.270 nan 0.000 0.442 416 E N 1.178 121.478 120.200 0.166 0.000 2.482 416 E HA 0.079 4.422 4.350 -0.011 0.000 0.196 416 E C 0.619 177.363 176.600 0.240 0.000 1.047 416 E CA 0.499 57.025 56.400 0.210 0.000 0.869 416 E CB 0.211 30.071 29.700 0.267 0.000 0.836 416 E HN 0.923 nan 8.360 nan 0.000 0.520 417 G N 2.611 111.538 108.800 0.212 0.000 2.888 417 G HA2 -0.222 3.731 3.960 -0.011 0.000 0.441 417 G HA3 -0.222 3.731 3.960 -0.011 0.000 0.441 417 G C -0.773 174.257 174.900 0.217 0.000 1.461 417 G CA -0.092 45.144 45.100 0.226 0.000 0.897 417 G HN 0.323 nan 8.290 nan 0.000 0.547 418 D N -2.701 117.816 120.400 0.195 0.000 2.570 418 D HA 0.614 5.247 4.640 -0.011 0.000 0.244 418 D C 1.232 177.601 176.300 0.116 0.000 1.178 418 D CA 0.338 54.431 54.000 0.155 0.000 0.881 418 D CB 0.863 41.753 40.800 0.150 0.000 1.453 418 D HN 1.063 nan 8.370 nan 0.000 0.447 419 S N -0.044 115.699 115.700 0.072 0.000 2.440 419 S HA -0.191 4.272 4.470 -0.011 0.000 0.238 419 S C 1.492 176.073 174.600 -0.033 0.000 1.010 419 S CA 1.151 59.367 58.200 0.027 0.000 0.972 419 S CB -0.661 62.546 63.200 0.012 0.000 0.774 419 S HN 0.381 nan 8.310 nan 0.000 0.501 420 S N 0.720 116.389 115.700 -0.052 0.000 2.481 420 S HA 0.065 4.528 4.470 -0.011 0.000 0.231 420 S C -0.260 174.002 174.600 -0.562 0.000 0.996 420 S CA 0.399 58.445 58.200 -0.257 0.000 0.942 420 S CB -0.192 62.850 63.200 -0.264 0.000 0.768 420 S HN 0.754 nan 8.310 nan 0.000 0.520 421 H N 0.260 119.189 119.070 -0.234 0.000 2.860 421 H HA 0.404 4.954 4.556 -0.011 0.000 0.312 421 H C -2.916 172.314 175.328 -0.163 0.000 0.995 421 H CA -2.144 53.726 56.048 -0.296 0.000 1.311 421 H CB 0.587 29.988 29.762 -0.602 0.000 1.478 421 H HN -0.016 nan 8.280 nan 0.000 0.508 422 P HA -0.095 nan 4.420 nan 0.000 0.264 422 P C 0.088 177.372 177.300 -0.026 0.000 1.183 422 P CA 0.280 63.359 63.100 -0.035 0.000 0.763 422 P CB 0.377 32.044 31.700 -0.055 0.000 0.807 423 N N -1.388 117.330 118.700 0.030 0.000 2.732 423 N HA -0.169 4.564 4.740 -0.011 0.000 0.250 423 N C -0.004 175.580 175.510 0.122 0.000 1.097 423 N CA 1.293 54.388 53.050 0.074 0.000 0.812 423 N CB -1.833 36.704 38.487 0.083 0.000 1.148 423 N HN 0.621 nan 8.380 nan 0.000 0.572 424 S N -0.305 115.453 115.700 0.097 0.000 2.589 424 S HA 0.598 5.061 4.470 -0.011 0.000 0.265 424 S C 0.907 175.626 174.600 0.198 0.000 1.342 424 S CA 0.387 58.693 58.200 0.177 0.000 1.005 424 S CB 2.004 65.326 63.200 0.203 0.000 0.909 424 S HN 1.151 nan 8.310 nan 0.000 0.555 425 G N 0.005 108.927 108.800 0.202 0.000 2.627 425 G HA2 0.449 4.402 3.960 -0.011 0.000 0.680 425 G HA3 0.449 4.402 3.960 -0.011 0.000 0.680 425 G C -1.364 173.494 174.900 -0.070 0.000 1.341 425 G CA -0.474 44.706 45.100 0.133 0.000 0.835 425 G HN 1.847 nan 8.290 nan 0.000 0.643 426 L N -1.401 119.854 121.223 0.054 0.000 2.801 426 L HA 1.097 5.430 4.340 -0.011 0.000 0.264 426 L C -0.120 176.850 176.870 0.167 0.000 1.086 426 L CA -0.851 53.966 54.840 -0.039 0.000 0.920 426 L CB 1.373 43.386 42.059 -0.077 0.000 1.529 426 L HN 2.432 nan 8.230 nan 0.000 0.399 427 A N 0.275 123.096 122.820 0.001 0.000 2.684 427 A HA 0.647 4.960 4.320 -0.011 0.000 0.289 427 A C -0.395 176.956 177.584 -0.388 0.000 1.139 427 A CA 0.241 52.078 52.037 -0.334 0.000 0.793 427 A CB 0.447 18.796 19.000 -1.086 0.000 1.334 427 A HN 1.141 nan 8.150 nan 0.000 0.408 428 T N 1.146 115.391 114.554 -0.514 0.000 2.882 428 T HA 0.723 5.066 4.350 -0.011 0.000 0.287 428 T C -0.117 174.154 174.700 -0.715 0.000 0.992 428 T CA -0.454 61.290 62.100 -0.593 0.000 1.076 428 T CB 0.634 69.094 68.868 -0.681 0.000 0.961 428 T HN 1.121 nan 8.240 nan 0.000 0.490 429 I N 4.795 125.099 120.570 -0.442 0.000 2.722 429 I HA 0.670 4.833 4.170 -0.011 0.000 0.295 429 I C -1.330 174.637 176.117 -0.250 0.000 1.161 429 I CA -1.489 59.608 61.300 -0.339 0.000 1.032 429 I CB 2.017 39.939 38.000 -0.130 0.000 1.244 429 I HN 1.033 nan 8.210 nan 0.000 0.421 430 M N 4.509 123.982 119.600 -0.211 0.000 2.578 430 M HA 0.625 5.099 4.480 -0.011 0.000 0.276 430 M C -1.573 174.702 176.300 -0.041 0.000 1.245 430 M CA -0.674 54.551 55.300 -0.125 0.000 0.871 430 M CB 2.059 34.564 32.600 -0.158 0.000 1.722 430 M HN 0.409 nan 8.290 nan 0.000 0.473 431 S N 0.232 115.945 115.700 0.021 0.000 2.575 431 S HA 0.355 4.818 4.470 -0.011 0.000 0.278 431 S C -0.722 174.003 174.600 0.209 0.000 1.139 431 S CA -0.483 57.770 58.200 0.088 0.000 0.954 431 S CB 1.411 64.635 63.200 0.041 0.000 1.054 431 S HN 0.903 nan 8.310 nan 0.000 0.483 432 D N 2.998 123.582 120.400 0.306 0.000 2.328 432 D HA 0.249 4.883 4.640 -0.011 0.000 0.221 432 D C 0.754 177.252 176.300 0.330 0.000 1.072 432 D CA 0.034 54.350 54.000 0.527 0.000 0.850 432 D CB 0.209 41.363 40.800 0.590 0.000 0.922 432 D HN 0.547 nan 8.370 nan 0.000 0.516 433 G N -0.210 108.694 108.800 0.175 0.000 3.085 433 G HA2 0.491 4.444 3.960 -0.011 0.000 0.264 433 G HA3 0.491 4.444 3.960 -0.011 0.000 0.264 433 G C -2.880 172.039 174.900 0.032 0.000 1.206 433 G CA -1.236 43.902 45.100 0.063 0.000 0.809 433 G HN -0.107 nan 8.290 nan 0.000 0.592 434 P HA 0.207 nan 4.420 nan 0.000 0.266 434 P C 0.646 177.940 177.300 -0.009 0.000 1.193 434 P CA 0.463 63.560 63.100 -0.005 0.000 0.770 434 P CB 0.548 32.246 31.700 -0.005 0.000 0.836 435 G N 0.923 109.716 108.800 -0.011 0.000 2.653 435 G HA2 0.526 4.479 3.960 -0.011 0.000 0.265 435 G HA3 0.526 4.479 3.960 -0.011 0.000 0.265 435 G C 0.153 175.026 174.900 -0.045 0.000 1.237 435 G CA 0.156 45.245 45.100 -0.018 0.000 0.946 435 G HN 0.741 nan 8.290 nan 0.000 0.522 436 G N -0.817 107.949 108.800 -0.057 0.000 2.392 436 G HA2 0.487 4.441 3.960 -0.011 0.000 0.260 436 G HA3 0.487 4.441 3.960 -0.011 0.000 0.260 436 G C -1.270 173.569 174.900 -0.102 0.000 1.226 436 G CA -0.058 44.989 45.100 -0.088 0.000 0.913 436 G HN 1.375 nan 8.290 nan 0.000 0.483 437 N N -0.874 117.740 118.700 -0.142 0.000 2.525 437 N HA 0.682 5.416 4.740 -0.011 0.000 0.270 437 N C -1.212 174.184 175.510 -0.191 0.000 1.321 437 N CA -0.867 52.067 53.050 -0.192 0.000 0.797 437 N CB 2.746 41.071 38.487 -0.271 0.000 1.529 437 N HN 0.682 nan 8.380 nan 0.000 0.491 438 K N 0.684 120.948 120.400 -0.227 0.000 2.550 438 K HA 0.255 4.568 4.320 -0.011 0.000 0.252 438 K C -1.778 174.724 176.600 -0.163 0.000 0.943 438 K CA -0.558 55.648 56.287 -0.134 0.000 0.806 438 K CB 1.185 33.634 32.500 -0.085 0.000 1.289 438 K HN 0.601 nan 8.250 nan 0.000 0.435 439 W N 5.381 126.656 121.300 -0.041 0.000 2.266 439 W HA 0.349 5.002 4.660 -0.012 0.000 0.317 439 W C 0.196 176.776 176.519 0.103 0.000 1.310 439 W CA -0.179 57.193 57.345 0.044 0.000 1.207 439 W CB 0.751 30.261 29.460 0.082 0.000 1.199 439 W HN 0.232 nan 8.180 nan 0.000 0.544 440 M N 3.464 123.236 119.600 0.288 0.000 2.484 440 M HA 0.211 4.684 4.480 -0.011 0.000 0.289 440 M C -1.420 174.761 176.300 -0.198 0.000 1.206 440 M CA -1.257 53.925 55.300 -0.196 0.000 0.892 440 M CB 2.446 34.810 32.600 -0.394 0.000 1.712 440 M HN 0.288 nan 8.290 nan 0.000 0.462 441 Y N 1.982 121.813 120.300 -0.782 0.000 2.327 441 Y HA 0.428 4.971 4.550 -0.012 0.000 0.336 441 Y C 0.435 176.172 175.900 -0.271 0.000 1.035 441 Y CA -0.265 57.260 58.100 -0.960 0.000 1.165 441 Y CB 0.978 38.578 38.460 -1.434 0.000 1.181 441 Y HN 0.441 nan 8.280 nan 0.000 0.494 442 V N 2.415 121.914 119.914 -0.691 0.000 3.528 442 V HA 0.680 4.793 4.120 -0.011 0.000 0.294 442 V C 0.439 176.200 176.094 -0.555 0.000 1.404 442 V CA 0.273 62.345 62.300 -0.379 0.000 1.065 442 V CB -0.198 31.481 31.823 -0.241 0.000 0.904 442 V HN 1.297 nan 8.190 nan 0.000 0.435 443 G N 1.235 109.260 108.800 -1.291 0.000 3.239 443 G HA2 -0.054 3.899 3.960 -0.011 0.000 0.666 443 G HA3 -0.054 3.899 3.960 -0.011 0.000 0.666 443 G C 0.059 174.717 174.900 -0.404 0.000 1.313 443 G CA 0.032 44.674 45.100 -0.762 0.000 1.001 443 G HN 0.246 nan 8.290 nan 0.000 0.573 444 K N 1.656 122.120 120.400 0.106 0.000 2.152 444 K HA -0.185 4.128 4.320 -0.011 0.000 0.206 444 K C 2.072 178.766 176.600 0.156 0.000 1.048 444 K CA 2.112 58.530 56.287 0.219 0.000 0.933 444 K CB -0.321 32.381 32.500 0.338 0.000 0.721 444 K HN 0.933 nan 8.250 nan 0.000 0.447 445 H N -0.852 118.262 119.070 0.074 0.000 2.567 445 H HA 0.045 4.594 4.556 -0.011 0.000 0.276 445 H C 0.674 176.049 175.328 0.077 0.000 1.016 445 H CA 0.568 56.662 56.048 0.076 0.000 1.186 445 H CB -0.015 29.797 29.762 0.082 0.000 1.351 445 H HN -0.008 nan 8.280 nan 0.000 0.605 446 K N 0.915 121.178 120.400 -0.230 0.000 2.372 446 K HA 0.361 4.674 4.320 -0.011 0.000 0.200 446 K C 0.420 176.992 176.600 -0.046 0.000 1.022 446 K CA 0.311 56.524 56.287 -0.123 0.000 1.125 446 K CB 0.459 32.866 32.500 -0.155 0.000 0.855 446 K HN 0.376 nan 8.250 nan 0.000 0.524 447 A N 0.337 123.146 122.820 -0.020 0.000 2.566 447 A HA 0.387 4.700 4.320 -0.011 0.000 0.245 447 A C 1.386 178.979 177.584 0.014 0.000 1.056 447 A CA 1.104 53.142 52.037 0.001 0.000 0.757 447 A CB -0.620 18.405 19.000 0.042 0.000 0.979 447 A HN 0.574 nan 8.150 nan 0.000 0.508 448 G N 1.293 110.090 108.800 -0.005 0.000 2.241 448 G HA2 -0.231 3.723 3.960 -0.011 0.000 0.244 448 G HA3 -0.231 3.723 3.960 -0.011 0.000 0.244 448 G C 0.333 175.252 174.900 0.032 0.000 0.998 448 G CA 0.420 45.528 45.100 0.013 0.000 0.621 448 G HN 0.965 nan 8.290 nan 0.000 0.519 449 Q N -0.001 119.831 119.800 0.053 0.000 2.421 449 Q HA 0.464 4.797 4.340 -0.011 0.000 0.255 449 Q C -0.117 175.972 176.000 0.148 0.000 1.013 449 Q CA 0.254 56.150 55.803 0.155 0.000 0.895 449 Q CB 1.735 30.671 28.738 0.330 0.000 1.271 449 Q HN 0.250 nan 8.270 nan 0.000 0.460 450 V N 2.338 122.406 119.914 0.257 0.000 2.350 450 V HA 0.247 4.360 4.120 -0.011 0.000 0.285 450 V C -0.900 175.469 176.094 0.457 0.000 1.014 450 V CA -0.745 61.699 62.300 0.239 0.000 0.831 450 V CB 0.301 32.211 31.823 0.144 0.000 1.000 450 V HN 0.624 nan 8.190 nan 0.000 0.433 451 W N 4.558 125.914 121.300 0.093 0.000 2.509 451 W HA 0.823 5.476 4.660 -0.012 0.000 0.351 451 W C 0.333 177.045 176.519 0.321 0.000 1.107 451 W CA -1.238 56.216 57.345 0.183 0.000 1.264 451 W CB 1.439 31.058 29.460 0.264 0.000 1.312 451 W HN 0.612 nan 8.180 nan 0.000 0.608 452 R N 0.303 121.089 120.500 0.477 0.000 2.867 452 R HA 0.535 4.868 4.340 -0.011 0.000 0.268 452 R C -1.109 175.152 176.300 -0.065 0.000 1.014 452 R CA -0.898 55.390 56.100 0.314 0.000 0.946 452 R CB 1.127 31.479 30.300 0.085 0.000 1.208 452 R HN 0.179 nan 8.270 nan 0.000 0.477 453 D N 1.407 121.446 120.400 -0.602 0.000 2.393 453 D HA 0.089 4.722 4.640 -0.011 0.000 0.232 453 D C 0.672 176.675 176.300 -0.496 0.000 1.192 453 D CA -0.443 52.977 54.000 -0.967 0.000 0.882 453 D CB 0.704 40.730 40.800 -1.289 0.000 1.038 453 D HN 0.704 nan 8.370 nan 0.000 0.499 454 I N 2.989 123.312 120.570 -0.411 0.000 2.530 454 I HA -0.268 3.895 4.170 -0.011 0.000 0.257 454 I C 1.807 177.786 176.117 -0.229 0.000 1.179 454 I CA 1.487 62.619 61.300 -0.280 0.000 1.440 454 I CB 0.174 38.011 38.000 -0.271 0.000 1.087 454 I HN 0.494 nan 8.210 nan 0.000 0.440 455 T N -2.652 111.739 114.554 -0.272 0.000 3.055 455 T HA 0.131 4.474 4.350 -0.011 0.000 0.265 455 T C 1.623 176.211 174.700 -0.186 0.000 1.111 455 T CA 0.669 62.646 62.100 -0.206 0.000 1.118 455 T CB 0.073 68.814 68.868 -0.211 0.000 0.909 455 T HN 0.557 nan 8.240 nan 0.000 0.501 456 G N 1.644 110.307 108.800 -0.229 0.000 2.179 456 G HA2 -0.337 3.616 3.960 -0.011 0.000 0.260 456 G HA3 -0.337 3.616 3.960 -0.011 0.000 0.260 456 G C 0.974 175.778 174.900 -0.161 0.000 0.977 456 G CA 0.395 45.389 45.100 -0.177 0.000 0.641 456 G HN 0.506 nan 8.290 nan 0.000 0.533 457 N N 0.079 118.667 118.700 -0.186 0.000 2.120 457 N HA -0.050 4.684 4.740 -0.011 0.000 0.188 457 N C 1.032 176.475 175.510 -0.113 0.000 1.024 457 N CA 1.045 54.014 53.050 -0.134 0.000 0.852 457 N CB -0.087 38.321 38.487 -0.132 0.000 1.003 457 N HN 0.407 nan 8.380 nan 0.000 0.424 458 R N 0.709 121.103 120.500 -0.176 0.000 2.338 458 R HA 0.199 4.532 4.340 -0.011 0.000 0.317 458 R C 0.873 177.126 176.300 -0.078 0.000 0.968 458 R CA -0.119 55.938 56.100 -0.071 0.000 0.849 458 R CB 1.231 31.551 30.300 0.034 0.000 1.128 458 R HN 0.160 nan 8.270 nan 0.000 0.448 459 S N 0.378 116.082 115.700 0.006 0.000 2.558 459 S HA 0.061 4.524 4.470 -0.011 0.000 0.217 459 S C 1.035 175.680 174.600 0.076 0.000 0.975 459 S CA 0.105 58.313 58.200 0.014 0.000 0.912 459 S CB 0.363 63.567 63.200 0.008 0.000 0.776 459 S HN 0.610 nan 8.310 nan 0.000 0.526 460 G N 1.195 110.095 108.800 0.167 0.000 2.531 460 G HA2 0.547 4.500 3.960 -0.011 0.000 0.281 460 G HA3 0.547 4.500 3.960 -0.011 0.000 0.281 460 G C -0.341 174.746 174.900 0.311 0.000 1.382 460 G CA -0.084 45.127 45.100 0.184 0.000 1.045 460 G HN 0.518 nan 8.290 nan 0.000 0.533 461 T N -3.515 111.162 114.554 0.206 0.000 2.924 461 T HA 0.645 4.989 4.350 -0.011 0.000 0.291 461 T C -1.019 173.678 174.700 -0.005 0.000 1.045 461 T CA -0.719 61.515 62.100 0.224 0.000 1.015 461 T CB 1.933 70.885 68.868 0.140 0.000 1.103 461 T HN 0.470 nan 8.240 nan 0.000 0.496 462 V N 1.881 121.746 119.914 -0.081 0.000 2.531 462 V HA 0.528 4.641 4.120 -0.011 0.000 0.301 462 V C 0.000 175.927 176.094 -0.279 0.000 1.034 462 V CA -0.701 61.362 62.300 -0.396 0.000 0.865 462 V CB 1.986 33.295 31.823 -0.857 0.000 0.995 462 V HN 1.163 nan 8.190 nan 0.000 0.424 463 T N 6.000 120.374 114.554 -0.299 0.000 2.795 463 T HA 0.526 4.869 4.350 -0.011 0.000 0.282 463 T C -0.063 174.448 174.700 -0.315 0.000 0.980 463 T CA -0.343 61.620 62.100 -0.227 0.000 1.012 463 T CB 0.874 69.668 68.868 -0.124 0.000 0.936 463 T HN 0.304 nan 8.240 nan 0.000 0.457 464 I N 4.582 124.959 120.570 -0.322 0.000 2.416 464 I HA 0.171 4.334 4.170 -0.011 0.000 0.288 464 I C 0.913 176.960 176.117 -0.117 0.000 1.051 464 I CA -0.827 60.292 61.300 -0.302 0.000 1.375 464 I CB -0.175 37.595 38.000 -0.384 0.000 1.407 464 I HN 0.713 nan 8.210 nan 0.000 0.516 465 N N 5.373 124.059 118.700 -0.022 0.000 2.294 465 N HA 0.162 4.895 4.740 -0.011 0.000 0.248 465 N C 0.976 176.520 175.510 0.058 0.000 1.300 465 N CA -0.003 53.069 53.050 0.037 0.000 0.925 465 N CB 0.295 38.834 38.487 0.086 0.000 1.188 465 N HN 0.574 nan 8.380 nan 0.000 0.512 466 A N -1.047 121.807 122.820 0.057 0.000 2.076 466 A HA -0.149 4.164 4.320 -0.011 0.000 0.220 466 A C 0.952 178.608 177.584 0.121 0.000 1.160 466 A CA 1.498 53.577 52.037 0.069 0.000 0.653 466 A CB -0.585 18.442 19.000 0.045 0.000 0.801 466 A HN 0.713 nan 8.150 nan 0.000 0.455 467 D N -1.465 119.043 120.400 0.180 0.000 2.349 467 D HA 0.276 4.909 4.640 -0.011 0.000 0.214 467 D C 1.242 177.830 176.300 0.480 0.000 1.063 467 D CA 0.955 55.141 54.000 0.310 0.000 0.847 467 D CB 0.148 41.131 40.800 0.305 0.000 0.933 467 D HN 0.562 nan 8.370 nan 0.000 0.513 468 G N 0.754 109.721 108.800 0.278 0.000 2.137 468 G HA2 -0.249 3.704 3.960 -0.011 0.000 0.237 468 G HA3 -0.249 3.704 3.960 -0.011 0.000 0.237 468 G C -0.426 174.475 174.900 0.002 0.000 1.002 468 G CA -0.343 44.797 45.100 0.065 0.000 0.702 468 G HN 0.140 nan 8.290 nan 0.000 0.515 469 W N -0.199 121.145 121.300 0.072 0.000 2.551 469 W HA 0.666 5.319 4.660 -0.012 0.000 0.330 469 W C 0.514 177.012 176.519 -0.035 0.000 1.063 469 W CA 0.086 57.496 57.345 0.109 0.000 1.222 469 W CB 2.129 31.703 29.460 0.189 0.000 1.349 469 W HN 0.553 nan 8.180 nan 0.000 0.536 470 G N 1.597 110.383 108.800 -0.024 0.000 2.542 470 G HA2 0.304 4.257 3.960 -0.011 0.000 0.311 470 G HA3 0.304 4.257 3.960 -0.011 0.000 0.311 470 G C -1.550 172.672 174.900 -1.130 0.000 1.298 470 G CA -0.973 43.670 45.100 -0.762 0.000 0.973 470 G HN 0.378 nan 8.290 nan 0.000 0.487 471 N N 1.016 118.853 118.700 -1.439 0.000 2.645 471 N HA 0.409 5.142 4.740 -0.011 0.000 0.233 471 N C -0.752 173.978 175.510 -1.300 0.000 1.058 471 N CA -0.457 51.615 53.050 -1.630 0.000 0.942 471 N CB -0.018 37.185 38.487 -2.141 0.000 1.210 471 N HN 0.217 nan 8.380 nan 0.000 0.512 472 F N 0.775 120.288 119.950 -0.729 0.000 2.389 472 F HA 0.342 4.862 4.527 -0.011 0.000 0.337 472 F C 1.475 176.991 175.800 -0.473 0.000 1.112 472 F CA -0.532 57.007 58.000 -0.768 0.000 1.192 472 F CB 1.027 39.652 39.000 -0.625 0.000 1.185 472 F HN 0.230 nan 8.300 nan 0.000 0.552 473 T N -0.505 113.972 114.554 -0.128 0.000 2.942 473 T HA 0.824 5.167 4.350 -0.011 0.000 0.289 473 T C -1.004 173.848 174.700 0.255 0.000 1.044 473 T CA -0.922 61.205 62.100 0.046 0.000 1.023 473 T CB 1.839 70.718 68.868 0.018 0.000 1.123 473 T HN 0.659 nan 8.240 nan 0.000 0.512 474 V N 0.777 120.759 119.914 0.112 0.000 3.147 474 V HA 0.495 4.608 4.120 -0.011 0.000 0.299 474 V C -1.588 174.526 176.094 0.034 0.000 1.302 474 V CA -0.994 61.354 62.300 0.080 0.000 1.015 474 V CB 2.419 34.259 31.823 0.029 0.000 1.086 474 V HN 1.052 nan 8.190 nan 0.000 0.437 475 N N 2.246 120.960 118.700 0.022 0.000 2.458 475 N HA 0.461 5.194 4.740 -0.011 0.000 0.271 475 N C 0.211 175.733 175.510 0.019 0.000 1.210 475 N CA 0.369 53.428 53.050 0.015 0.000 0.978 475 N CB 1.427 39.920 38.487 0.010 0.000 1.206 475 N HN 1.017 nan 8.380 nan 0.000 0.536 476 G N -1.345 107.465 108.800 0.017 0.000 2.432 476 G HA2 0.337 4.290 3.960 -0.011 0.000 0.239 476 G HA3 0.337 4.290 3.960 -0.011 0.000 0.239 476 G C 0.845 175.782 174.900 0.061 0.000 1.291 476 G CA 0.180 45.295 45.100 0.025 0.000 0.863 476 G HN 0.775 nan 8.290 nan 0.000 0.560 477 G N -0.306 108.565 108.800 0.118 0.000 2.395 477 G HA2 0.253 4.207 3.960 -0.011 0.000 0.300 477 G HA3 0.253 4.207 3.960 -0.011 0.000 0.300 477 G C 0.455 175.511 174.900 0.259 0.000 0.998 477 G CA 0.995 46.262 45.100 0.278 0.000 1.046 477 G HN 1.984 nan 8.290 nan 0.000 0.513 478 A N -1.913 120.986 122.820 0.131 0.000 2.529 478 A HA 0.992 5.305 4.320 -0.011 0.000 0.296 478 A C -0.628 176.936 177.584 -0.033 0.000 1.205 478 A CA 0.033 52.096 52.037 0.043 0.000 0.671 478 A CB 1.979 20.992 19.000 0.022 0.000 1.301 478 A HN 1.830 nan 8.150 nan 0.000 0.450 479 V N -0.325 119.541 119.914 -0.080 0.000 2.925 479 V HA 0.817 4.930 4.120 -0.011 0.000 0.311 479 V C -0.936 175.067 176.094 -0.152 0.000 1.104 479 V CA -0.141 62.081 62.300 -0.129 0.000 0.954 479 V CB 2.292 34.019 31.823 -0.159 0.000 1.022 479 V HN 1.136 nan 8.190 nan 0.000 0.427 480 S N 3.485 119.076 115.700 -0.182 0.000 2.547 480 S HA 0.727 5.190 4.470 -0.011 0.000 0.281 480 S C -1.190 173.205 174.600 -0.341 0.000 1.118 480 S CA -0.469 57.552 58.200 -0.298 0.000 0.947 480 S CB 1.897 64.956 63.200 -0.236 0.000 1.053 480 S HN 0.713 nan 8.310 nan 0.000 0.482 481 V N 3.372 123.018 119.914 -0.447 0.000 2.325 481 V HA 0.378 4.491 4.120 -0.011 0.000 0.280 481 V C -1.205 174.646 176.094 -0.405 0.000 1.016 481 V CA -0.704 61.393 62.300 -0.339 0.000 0.818 481 V CB 0.462 32.139 31.823 -0.243 0.000 1.019 481 V HN 0.874 nan 8.190 nan 0.000 0.434 482 W N 4.776 125.965 121.300 -0.185 0.000 2.272 482 W HA 0.641 5.294 4.660 -0.012 0.000 0.318 482 W C 0.131 176.525 176.519 -0.209 0.000 1.255 482 W CA -0.436 56.884 57.345 -0.041 0.000 1.200 482 W CB 1.332 30.934 29.460 0.236 0.000 1.170 482 W HN 0.507 nan 8.180 nan 0.000 0.549 483 V N 0.109 119.853 119.914 -0.283 0.000 3.181 483 V HA 0.517 4.631 4.120 -0.011 0.000 0.308 483 V C -0.370 175.069 176.094 -1.092 0.000 1.214 483 V CA -2.276 59.381 62.300 -1.072 0.000 1.053 483 V CB 1.608 32.632 31.823 -1.333 0.000 1.069 483 V HN 0.468 nan 8.190 nan 0.000 0.441 484 K N 1.945 121.533 120.400 -1.352 0.000 2.453 484 K HA 0.092 4.405 4.320 -0.011 0.000 0.280 484 K C 0.456 176.916 176.600 -0.233 0.000 1.045 484 K CA 0.245 56.133 56.287 -0.665 0.000 1.059 484 K CB 0.346 32.669 32.500 -0.294 0.000 0.901 484 K HN 0.901 nan 8.250 nan 0.000 0.475 485 Q N 0.000 119.780 119.800 -0.034 0.000 2.315 485 Q HA 0.000 4.333 4.340 -0.011 0.000 0.214 485 Q CA 0.000 55.812 55.803 0.016 0.000 1.022 485 Q CB 0.000 28.790 28.738 0.087 0.000 1.108 485 Q HN 0.000 nan 8.270 nan 0.000 0.481