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 3m3r_1_E DATA FIRST_RESID 1 DATA SEQUENCE ADSDINIKTG TTDIGSNTTV KTGDLVTYDK ENGMHKKVFY SFIDDKNHNK DATA SEQUENCE KLLVIRTKGT IAGQYRVYSE EGANKSGLAW PSAFKVQLQL PDNEVAQISD DATA SEQUENCE YYPRNSIDTK EYFSTLTYGF NGNVTGDDTG KIGGLIGANV SIGHTLKYVQ DATA SEQUENCE PDFKTILESP TDKKVGWKVI FNNMVNQNWG PYDRDSWNPV YGNQLFMKTR DATA SEQUENCE NGSMKAADNF LDPNKASSLL SSGFSPDFAT VITMDRKASK QQTNIDVIYE DATA SEQUENCE RVRDDYQLHW TSTNWKGTNT KDKWTDRSSE RYKIDWEKEE MTN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.004 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.002 19.000 0.004 0.000 0.831 2 D N 0.757 121.157 120.400 0.001 0.000 2.133 2 D HA -0.174 4.466 4.640 0.001 0.000 0.195 2 D C 2.211 178.512 176.300 0.002 0.000 0.997 2 D CA 2.613 56.614 54.000 0.002 0.000 0.840 2 D CB -0.052 40.748 40.800 -0.001 0.000 0.947 2 D HN 0.677 nan 8.370 nan 0.000 0.452 3 S N 0.173 115.874 115.700 0.002 0.000 2.419 3 S HA -0.170 4.300 4.470 0.001 0.000 0.233 3 S C 1.441 176.043 174.600 0.004 0.000 1.016 3 S CA 1.030 59.232 58.200 0.003 0.000 0.974 3 S CB -0.206 62.995 63.200 0.002 0.000 0.786 3 S HN 0.175 nan 8.310 nan 0.000 0.492 4 D N 2.058 122.461 120.400 0.005 0.000 2.310 4 D HA 0.028 4.669 4.640 0.001 0.000 0.212 4 D C 1.384 177.688 176.300 0.006 0.000 0.965 4 D CA 1.080 55.084 54.000 0.006 0.000 0.879 4 D CB -0.098 40.706 40.800 0.007 0.000 0.921 4 D HN 0.731 nan 8.370 nan 0.000 0.510 5 I N -2.613 117.960 120.570 0.005 0.000 3.569 5 I HA 0.246 4.416 4.170 0.001 0.000 0.334 5 I C -0.740 175.380 176.117 0.005 0.000 1.570 5 I CA -0.525 60.779 61.300 0.005 0.000 1.082 5 I CB -0.372 37.631 38.000 0.006 0.000 1.323 5 I HN -0.300 nan 8.210 nan 0.000 0.489 6 N N 1.349 120.051 118.700 0.004 0.000 2.714 6 N HA -0.172 4.569 4.740 0.001 0.000 0.250 6 N C -0.537 174.975 175.510 0.003 0.000 1.117 6 N CA 0.884 53.936 53.050 0.004 0.000 0.719 6 N CB -1.328 37.161 38.487 0.004 0.000 1.081 6 N HN 0.582 nan 8.380 nan 0.000 0.557 7 I N 0.274 120.846 120.570 0.003 0.000 2.441 7 I HA 0.155 4.325 4.170 0.001 0.000 0.295 7 I C 0.715 176.833 176.117 0.002 0.000 0.994 7 I CA -0.978 60.323 61.300 0.003 0.000 1.144 7 I CB 1.662 39.664 38.000 0.003 0.000 1.314 7 I HN 0.038 nan 8.210 nan 0.000 0.445 8 K N 4.562 124.962 120.400 0.001 0.000 2.504 8 K HA 0.008 4.328 4.320 0.001 0.000 0.278 8 K C -0.274 176.325 176.600 -0.001 0.000 1.025 8 K CA 0.083 56.370 56.287 0.000 0.000 1.093 8 K CB 0.366 32.867 32.500 0.001 0.000 0.873 8 K HN 0.616 nan 8.250 nan 0.000 0.483 9 T N 3.502 118.055 114.554 -0.002 0.000 2.849 9 T HA 0.089 4.439 4.350 0.001 0.000 0.289 9 T C 1.206 175.902 174.700 -0.006 0.000 1.010 9 T CA 0.898 62.995 62.100 -0.004 0.000 1.161 9 T CB 0.330 69.195 68.868 -0.005 0.000 0.989 9 T HN 0.891 nan 8.240 nan 0.000 0.523 10 G N 3.160 111.954 108.800 -0.009 0.000 2.225 10 G HA2 -0.351 3.609 3.960 0.001 0.000 0.254 10 G HA3 -0.351 3.609 3.960 0.001 0.000 0.254 10 G C 1.221 176.115 174.900 -0.010 0.000 0.988 10 G CA 0.525 45.618 45.100 -0.011 0.000 0.625 10 G HN 0.727 nan 8.290 nan 0.000 0.527 11 T N 1.145 115.696 114.554 -0.005 0.000 2.721 11 T HA -0.135 4.216 4.350 0.001 0.000 0.268 11 T C 2.466 177.164 174.700 -0.003 0.000 1.038 11 T CA 2.922 65.020 62.100 -0.002 0.000 1.145 11 T CB -0.440 68.429 68.868 0.001 0.000 0.858 11 T HN 1.199 nan 8.240 nan 0.000 0.459 12 T N -0.712 113.839 114.554 -0.005 0.000 3.163 12 T HA 0.152 4.502 4.350 0.001 0.000 0.252 12 T C 0.164 174.852 174.700 -0.021 0.000 1.056 12 T CA -0.467 61.630 62.100 -0.005 0.000 0.947 12 T CB 0.031 68.899 68.868 0.000 0.000 1.016 12 T HN 0.120 nan 8.240 nan 0.000 0.554 13 D N 1.198 121.581 120.400 -0.028 0.000 2.354 13 D HA 0.436 5.076 4.640 0.001 0.000 0.247 13 D C 0.056 176.314 176.300 -0.070 0.000 1.138 13 D CA -0.379 53.592 54.000 -0.049 0.000 0.958 13 D CB 1.384 42.160 40.800 -0.039 0.000 1.144 13 D HN 0.286 nan 8.370 nan 0.000 0.458 14 I N -0.579 119.924 120.570 -0.111 0.000 2.577 14 I HA 0.385 4.556 4.170 0.001 0.000 0.305 14 I C 1.329 177.399 176.117 -0.079 0.000 0.986 14 I CA 0.018 61.228 61.300 -0.150 0.000 1.189 14 I CB 1.812 39.616 38.000 -0.328 0.000 1.355 14 I HN 0.652 nan 8.210 nan 0.000 0.476 15 G N 2.830 111.602 108.800 -0.047 0.000 2.231 15 G HA2 -0.237 3.723 3.960 0.001 0.000 0.206 15 G HA3 -0.237 3.723 3.960 0.001 0.000 0.206 15 G C 0.258 175.161 174.900 0.005 0.000 0.996 15 G CA 0.018 45.113 45.100 -0.008 0.000 0.645 15 G HN 0.787 nan 8.290 nan 0.000 0.498 16 S N 0.306 116.005 115.700 -0.000 0.000 2.572 16 S HA 0.384 4.854 4.470 0.001 0.000 0.279 16 S C 0.817 175.426 174.600 0.015 0.000 1.341 16 S CA 0.879 59.082 58.200 0.006 0.000 1.043 16 S CB 1.074 64.275 63.200 0.003 0.000 0.887 16 S HN 1.352 nan 8.310 nan 0.000 0.516 17 N N 0.841 119.550 118.700 0.016 0.000 2.725 17 N HA -0.164 4.577 4.740 0.001 0.000 0.251 17 N C -1.208 174.318 175.510 0.026 0.000 1.031 17 N CA 1.044 54.106 53.050 0.019 0.000 0.720 17 N CB -1.178 37.320 38.487 0.018 0.000 0.930 17 N HN 0.843 nan 8.380 nan 0.000 0.543 18 T N 0.590 115.161 114.554 0.030 0.000 2.921 18 T HA 0.213 4.564 4.350 0.001 0.000 0.297 18 T C -0.317 174.408 174.700 0.042 0.000 1.013 18 T CA -0.361 61.763 62.100 0.040 0.000 0.990 18 T CB 1.833 70.730 68.868 0.049 0.000 1.023 18 T HN 0.002 nan 8.240 nan 0.000 0.447 19 T N 3.041 117.621 114.554 0.044 0.000 2.727 19 T HA 0.363 4.714 4.350 0.001 0.000 0.295 19 T C 0.338 175.075 174.700 0.061 0.000 0.915 19 T CA -0.299 61.827 62.100 0.043 0.000 1.066 19 T CB 0.145 69.034 68.868 0.035 0.000 0.891 19 T HN 0.338 nan 8.240 nan 0.000 0.516 20 V N 5.803 125.754 119.914 0.062 0.000 2.465 20 V HA 0.329 4.449 4.120 0.001 0.000 0.279 20 V C 0.336 176.479 176.094 0.082 0.000 1.045 20 V CA -0.729 61.622 62.300 0.085 0.000 0.938 20 V CB 1.115 32.981 31.823 0.072 0.000 0.986 20 V HN 0.617 nan 8.190 nan 0.000 0.467 21 K N 3.716 124.195 120.400 0.132 0.000 2.213 21 K HA 0.585 4.906 4.320 0.001 0.000 0.270 21 K C 0.042 176.715 176.600 0.122 0.000 1.002 21 K CA -0.261 56.100 56.287 0.123 0.000 0.868 21 K CB 1.881 34.458 32.500 0.129 0.000 1.093 21 K HN 0.935 nan 8.250 nan 0.000 0.454 22 T N -1.435 113.076 114.554 -0.070 0.000 2.907 22 T HA 0.876 5.226 4.350 0.001 0.000 0.290 22 T C 0.114 174.394 174.700 -0.701 0.000 1.066 22 T CA -1.004 60.839 62.100 -0.429 0.000 1.012 22 T CB 2.351 70.996 68.868 -0.372 0.000 1.184 22 T HN 0.529 nan 8.240 nan 0.000 0.522 23 G N -0.059 107.889 108.800 -1.420 0.000 2.646 23 G HA2 0.556 4.516 3.960 0.001 0.000 0.291 23 G HA3 0.556 4.516 3.960 0.001 0.000 0.291 23 G C -2.235 172.200 174.900 -0.775 0.000 1.445 23 G CA -0.710 43.736 45.100 -1.091 0.000 0.814 23 G HN 0.739 nan 8.290 nan 0.000 0.495 24 D N -0.096 120.175 120.400 -0.215 0.000 2.498 24 D HA 0.600 5.240 4.640 0.001 0.000 0.247 24 D C -1.148 175.198 176.300 0.077 0.000 1.070 24 D CA -0.293 53.709 54.000 0.003 0.000 0.842 24 D CB 2.654 43.507 40.800 0.088 0.000 1.361 24 D HN 0.075 nan 8.370 nan 0.000 0.484 25 L N 2.469 123.759 121.223 0.112 0.000 2.439 25 L HA 0.369 4.710 4.340 0.001 0.000 0.270 25 L C -0.780 176.157 176.870 0.112 0.000 0.972 25 L CA -0.822 54.108 54.840 0.151 0.000 0.836 25 L CB 1.880 44.083 42.059 0.239 0.000 1.255 25 L HN 0.119 nan 8.230 nan 0.000 0.404 26 V N 2.451 122.422 119.914 0.095 0.000 2.555 26 V HA 0.778 4.899 4.120 0.001 0.000 0.302 26 V C -0.268 175.867 176.094 0.068 0.000 1.038 26 V CA -0.427 61.906 62.300 0.054 0.000 0.887 26 V CB 2.246 34.126 31.823 0.095 0.000 0.991 26 V HN 0.793 nan 8.190 nan 0.000 0.434 27 T N 4.185 118.755 114.554 0.027 0.000 2.928 27 T HA 0.417 4.767 4.350 0.001 0.000 0.296 27 T C -1.278 173.478 174.700 0.093 0.000 1.000 27 T CA -0.359 61.767 62.100 0.043 0.000 0.989 27 T CB 1.053 69.911 68.868 -0.017 0.000 1.005 27 T HN 0.570 nan 8.240 nan 0.000 0.442 28 Y N 2.988 123.300 120.300 0.020 0.000 2.331 28 Y HA 0.411 4.962 4.550 0.001 0.000 0.338 28 Y C -0.294 175.616 175.900 0.016 0.000 0.976 28 Y CA -0.797 57.331 58.100 0.047 0.000 1.137 28 Y CB 0.823 39.335 38.460 0.087 0.000 1.172 28 Y HN 0.492 nan 8.280 nan 0.000 0.478 29 D N 6.435 126.465 120.400 -0.618 0.000 2.428 29 D HA 0.132 4.773 4.640 0.001 0.000 0.221 29 D C 0.334 176.153 176.300 -0.802 0.000 1.123 29 D CA -0.019 53.673 54.000 -0.514 0.000 0.869 29 D CB 1.080 41.723 40.800 -0.262 0.000 1.032 29 D HN 0.738 nan 8.370 nan 0.000 0.506 30 K N 2.417 122.430 120.400 -0.646 0.000 2.002 30 K HA -0.185 4.136 4.320 0.001 0.000 0.209 30 K C 1.619 178.108 176.600 -0.185 0.000 1.048 30 K CA 1.041 57.092 56.287 -0.394 0.000 0.930 30 K CB 0.186 32.624 32.500 -0.104 0.000 0.714 30 K HN 0.451 nan 8.250 nan 0.000 0.438 31 E N 0.860 120.979 120.200 -0.135 0.000 2.153 31 E HA -0.145 4.206 4.350 0.001 0.000 0.194 31 E C 1.310 177.870 176.600 -0.066 0.000 0.988 31 E CA 0.908 57.264 56.400 -0.074 0.000 0.811 31 E CB 0.185 29.851 29.700 -0.057 0.000 0.746 31 E HN 0.243 nan 8.360 nan 0.000 0.466 32 N N -0.182 118.464 118.700 -0.089 0.000 2.280 32 N HA 0.032 4.773 4.740 0.001 0.000 0.192 32 N C 0.221 175.723 175.510 -0.013 0.000 1.109 32 N CA 0.817 53.844 53.050 -0.039 0.000 0.855 32 N CB 1.007 39.482 38.487 -0.020 0.000 0.974 32 N HN 0.223 nan 8.380 nan 0.000 0.482 33 G N 1.888 110.649 108.800 -0.065 0.000 2.372 33 G HA2 -0.277 3.684 3.960 0.001 0.000 0.290 33 G HA3 -0.277 3.684 3.960 0.001 0.000 0.290 33 G C -0.270 174.714 174.900 0.141 0.000 0.965 33 G CA 0.283 45.418 45.100 0.058 0.000 1.263 33 G HN 0.233 nan 8.290 nan 0.000 0.498 34 M N 0.967 120.594 119.600 0.045 0.000 2.213 34 M HA 0.247 4.727 4.480 0.001 0.000 0.286 34 M C -0.181 176.277 176.300 0.262 0.000 1.008 34 M CA -0.685 54.719 55.300 0.173 0.000 0.937 34 M CB 2.196 34.864 32.600 0.114 0.000 1.600 34 M HN 0.429 nan 8.290 nan 0.000 0.450 35 H N 4.694 123.932 119.070 0.280 0.000 2.761 35 H HA 0.333 4.889 4.556 0.001 0.000 0.284 35 H C -1.179 174.184 175.328 0.058 0.000 1.105 35 H CA -0.200 56.001 56.048 0.255 0.000 1.352 35 H CB 0.762 30.606 29.762 0.136 0.000 1.423 35 H HN 0.606 nan 8.280 nan 0.000 0.464 36 K N 5.245 125.445 120.400 -0.334 0.000 2.293 36 K HA 0.218 4.538 4.320 0.001 0.000 0.267 36 K C -0.315 176.049 176.600 -0.394 0.000 1.010 36 K CA -0.863 55.101 56.287 -0.538 0.000 0.875 36 K CB 1.739 33.809 32.500 -0.716 0.000 1.106 36 K HN 0.371 nan 8.250 nan 0.000 0.450 37 K N 3.368 123.592 120.400 -0.294 0.000 2.345 37 K HA 0.335 4.656 4.320 0.001 0.000 0.255 37 K C -1.407 175.181 176.600 -0.020 0.000 0.934 37 K CA -0.696 55.499 56.287 -0.154 0.000 0.801 37 K CB 1.892 34.282 32.500 -0.183 0.000 1.137 37 K HN 0.340 nan 8.250 nan 0.000 0.424 38 V N 5.674 125.589 119.914 0.002 0.000 2.384 38 V HA 0.413 4.533 4.120 0.001 0.000 0.287 38 V C -0.796 175.341 176.094 0.071 0.000 1.020 38 V CA -0.870 61.424 62.300 -0.010 0.000 0.850 38 V CB 1.094 32.783 31.823 -0.222 0.000 0.987 38 V HN 0.651 nan 8.190 nan 0.000 0.436 39 F N 8.195 128.114 119.950 -0.053 0.000 2.375 39 F HA 0.698 5.225 4.527 0.001 0.000 0.361 39 F C -0.494 175.269 175.800 -0.062 0.000 1.117 39 F CA -0.910 57.035 58.000 -0.093 0.000 1.037 39 F CB 0.777 39.717 39.000 -0.100 0.000 1.192 39 F HN 0.578 nan 8.300 nan 0.000 0.452 40 Y N 1.978 121.833 120.300 -0.742 0.000 2.587 40 Y HA 0.859 5.410 4.550 0.001 0.000 0.337 40 Y C -1.122 174.358 175.900 -0.699 0.000 1.065 40 Y CA -1.461 56.274 58.100 -0.608 0.000 1.126 40 Y CB 1.666 39.835 38.460 -0.485 0.000 1.279 40 Y HN 0.385 nan 8.280 nan 0.000 0.489 41 S N 2.087 117.622 115.700 -0.276 0.000 2.668 41 S HA 0.456 4.926 4.470 0.001 0.000 0.277 41 S C -1.615 172.913 174.600 -0.121 0.000 1.170 41 S CA -0.661 57.434 58.200 -0.176 0.000 0.994 41 S CB 0.373 63.506 63.200 -0.113 0.000 1.051 41 S HN 0.541 nan 8.310 nan 0.000 0.484 42 F N 2.592 122.581 119.950 0.066 0.000 2.411 42 F HA 0.549 5.076 4.527 0.001 0.000 0.350 42 F C 0.303 176.158 175.800 0.091 0.000 1.114 42 F CA -0.591 57.459 58.000 0.084 0.000 1.135 42 F CB 0.759 39.802 39.000 0.071 0.000 1.120 42 F HN 0.383 nan 8.300 nan 0.000 0.495 43 I N 3.218 123.954 120.570 0.277 0.000 2.466 43 I HA 0.157 4.328 4.170 0.001 0.000 0.279 43 I C -0.781 175.467 176.117 0.218 0.000 1.033 43 I CA -0.431 60.984 61.300 0.192 0.000 1.123 43 I CB 1.254 39.324 38.000 0.116 0.000 1.237 43 I HN 0.413 nan 8.210 nan 0.000 0.460 44 D N 5.337 125.856 120.400 0.198 0.000 2.638 44 D HA 0.048 4.689 4.640 0.001 0.000 0.245 44 D C -0.229 176.147 176.300 0.127 0.000 1.176 44 D CA -0.284 53.824 54.000 0.179 0.000 0.996 44 D CB 0.300 41.200 40.800 0.167 0.000 1.012 44 D HN 0.304 nan 8.370 nan 0.000 0.515 45 D N 1.836 122.312 120.400 0.127 0.000 2.338 45 D HA 0.004 4.645 4.640 0.001 0.000 0.255 45 D C 0.938 177.305 176.300 0.113 0.000 1.237 45 D CA -0.234 53.826 54.000 0.100 0.000 0.883 45 D CB 0.949 41.793 40.800 0.074 0.000 1.087 45 D HN -0.023 nan 8.370 nan 0.000 0.485 46 K N 2.822 123.270 120.400 0.080 0.000 2.442 46 K HA -0.049 4.271 4.320 0.001 0.000 0.198 46 K C 0.674 177.313 176.600 0.065 0.000 1.044 46 K CA 0.412 56.738 56.287 0.065 0.000 0.948 46 K CB 0.000 32.528 32.500 0.045 0.000 0.762 46 K HN 0.441 nan 8.250 nan 0.000 0.472 47 N N 0.408 119.156 118.700 0.080 0.000 2.270 47 N HA -0.057 4.684 4.740 0.001 0.000 0.198 47 N C -0.410 175.179 175.510 0.131 0.000 1.117 47 N CA 0.131 53.227 53.050 0.077 0.000 0.845 47 N CB 0.149 38.671 38.487 0.059 0.000 0.980 47 N HN 0.218 nan 8.380 nan 0.000 0.486 48 H N 1.024 120.103 119.070 0.014 0.000 2.469 48 H HA 0.214 4.771 4.556 0.001 0.000 0.342 48 H C 1.121 176.452 175.328 0.005 0.000 1.115 48 H CA -0.785 55.270 56.048 0.012 0.000 1.204 48 H CB 0.843 30.618 29.762 0.021 0.000 1.492 48 H HN -0.013 nan 8.280 nan 0.000 0.499 49 N N 3.319 121.814 118.700 -0.342 0.000 2.609 49 N HA -0.068 4.672 4.740 0.001 0.000 0.190 49 N C -0.663 174.694 175.510 -0.255 0.000 1.157 49 N CA 0.600 53.497 53.050 -0.255 0.000 0.918 49 N CB 0.173 38.522 38.487 -0.230 0.000 0.978 49 N HN 0.483 nan 8.380 nan 0.000 0.448 50 K N -0.454 119.770 120.400 -0.292 0.000 2.568 50 K HA 0.280 4.600 4.320 0.001 0.000 0.273 50 K C -0.972 175.636 176.600 0.013 0.000 0.951 50 K CA -0.761 55.435 56.287 -0.151 0.000 0.854 50 K CB 2.182 34.572 32.500 -0.185 0.000 1.424 50 K HN -0.114 nan 8.250 nan 0.000 0.427 51 K N 1.591 121.979 120.400 -0.019 0.000 2.295 51 K HA 0.342 4.663 4.320 0.001 0.000 0.270 51 K C -0.449 176.269 176.600 0.197 0.000 1.011 51 K CA -0.111 56.248 56.287 0.119 0.000 0.953 51 K CB 0.480 33.045 32.500 0.109 0.000 0.956 51 K HN 0.301 nan 8.250 nan 0.000 0.477 52 L N 3.131 124.570 121.223 0.360 0.000 2.381 52 L HA 0.491 4.831 4.340 0.001 0.000 0.268 52 L C -1.228 175.869 176.870 0.379 0.000 0.997 52 L CA -1.272 53.776 54.840 0.347 0.000 0.818 52 L CB 1.677 43.865 42.059 0.216 0.000 1.310 52 L HN 0.421 nan 8.230 nan 0.000 0.416 53 L N 3.386 124.769 121.223 0.267 0.000 2.409 53 L HA 0.584 4.924 4.340 0.001 0.000 0.272 53 L C -1.086 175.744 176.870 -0.067 0.000 0.980 53 L CA -0.332 54.425 54.840 -0.137 0.000 0.826 53 L CB 2.003 43.783 42.059 -0.465 0.000 1.268 53 L HN 0.226 nan 8.230 nan 0.000 0.407 54 V N 6.756 126.604 119.914 -0.109 0.000 2.347 54 V HA 0.475 4.595 4.120 0.001 0.000 0.280 54 V C 0.067 176.133 176.094 -0.047 0.000 1.021 54 V CA -0.308 61.981 62.300 -0.018 0.000 0.847 54 V CB 1.354 33.191 31.823 0.023 0.000 0.990 54 V HN 0.599 nan 8.190 nan 0.000 0.444 55 I N 5.913 126.489 120.570 0.010 0.000 2.354 55 I HA 0.482 4.652 4.170 0.001 0.000 0.286 55 I C 0.233 176.402 176.117 0.088 0.000 1.007 55 I CA -0.428 60.877 61.300 0.009 0.000 1.167 55 I CB 1.096 39.090 38.000 -0.011 0.000 1.320 55 I HN 0.453 nan 8.210 nan 0.000 0.458 56 R N 4.135 124.698 120.500 0.105 0.000 2.255 56 R HA 0.363 4.704 4.340 0.001 0.000 0.326 56 R C -0.283 176.064 176.300 0.079 0.000 0.986 56 R CA -0.536 55.632 56.100 0.112 0.000 0.847 56 R CB 1.490 31.888 30.300 0.164 0.000 1.111 56 R HN 0.576 nan 8.270 nan 0.000 0.452 57 T N 0.645 115.230 114.554 0.051 0.000 2.738 57 T HA 0.383 4.734 4.350 0.001 0.000 0.298 57 T C 0.152 174.831 174.700 -0.035 0.000 0.962 57 T CA -0.727 61.430 62.100 0.095 0.000 0.972 57 T CB 1.393 70.379 68.868 0.196 0.000 0.928 57 T HN 0.417 nan 8.240 nan 0.000 0.474 58 K N 1.966 122.370 120.400 0.006 0.000 2.041 58 K HA 0.839 5.159 4.320 0.001 0.000 0.277 58 K C 0.880 177.466 176.600 -0.024 0.000 0.965 58 K CA -0.630 55.587 56.287 -0.115 0.000 1.138 58 K CB 0.212 32.634 32.500 -0.129 0.000 3.194 58 K HN 0.885 nan 8.250 nan 0.000 1.085 59 G N 0.047 108.801 108.800 -0.075 0.000 2.568 59 G HA2 -0.172 3.788 3.960 0.001 0.000 0.222 59 G HA3 -0.172 3.788 3.960 0.001 0.000 0.222 59 G C -0.978 173.943 174.900 0.036 0.000 1.321 59 G CA -0.355 44.728 45.100 -0.027 0.000 0.893 59 G HN 0.471 nan 8.290 nan 0.000 0.569 60 T N 0.087 114.730 114.554 0.148 0.000 3.172 60 T HA 0.535 4.885 4.350 0.001 0.000 0.320 60 T C -0.295 174.509 174.700 0.173 0.000 1.085 60 T CA -0.388 61.749 62.100 0.061 0.000 1.052 60 T CB 1.375 70.263 68.868 0.033 0.000 1.107 60 T HN 0.728 nan 8.240 nan 0.000 0.458 61 I N 2.850 123.508 120.570 0.146 0.000 2.297 61 I HA 0.509 4.680 4.170 0.001 0.000 0.291 61 I C 0.995 177.264 176.117 0.254 0.000 1.033 61 I CA -0.750 60.718 61.300 0.281 0.000 1.253 61 I CB 1.054 39.313 38.000 0.431 0.000 1.396 61 I HN 0.776 nan 8.210 nan 0.000 0.476 62 A N 4.816 127.790 122.820 0.255 0.000 2.561 62 A HA 0.276 4.597 4.320 0.001 0.000 0.234 62 A C 1.448 179.229 177.584 0.329 0.000 1.055 62 A CA 0.551 52.726 52.037 0.229 0.000 0.756 62 A CB 0.165 19.281 19.000 0.193 0.000 0.986 62 A HN 0.958 nan 8.150 nan 0.000 0.505 63 G N -0.394 108.586 108.800 0.301 0.000 2.434 63 G HA2 0.034 3.995 3.960 0.001 0.000 0.214 63 G HA3 0.034 3.995 3.960 0.001 0.000 0.214 63 G C 0.558 175.624 174.900 0.275 0.000 1.202 63 G CA 0.781 46.113 45.100 0.386 0.000 0.788 63 G HN 1.025 nan 8.290 nan 0.000 0.539 64 Q N -1.684 118.239 119.800 0.205 0.000 2.481 64 Q HA -0.230 4.110 4.340 0.001 0.000 0.283 64 Q C -0.675 175.411 176.000 0.145 0.000 1.292 64 Q CA 0.207 56.093 55.803 0.138 0.000 0.819 64 Q CB -2.092 26.696 28.738 0.082 0.000 1.202 64 Q HN 0.659 nan 8.270 nan 0.000 0.446 65 Y N 2.009 122.332 120.300 0.038 0.000 2.584 65 Y HA 0.279 4.829 4.550 0.001 0.000 0.351 65 Y C 0.340 176.210 175.900 -0.049 0.000 1.030 65 Y CA 0.133 58.227 58.100 -0.009 0.000 1.332 65 Y CB 0.268 38.702 38.460 -0.044 0.000 1.148 65 Y HN 0.200 nan 8.280 nan 0.000 0.528 66 R N 4.344 124.738 120.500 -0.177 0.000 2.594 66 R HA 0.542 4.882 4.340 0.001 0.000 0.265 66 R C -1.975 174.217 176.300 -0.179 0.000 1.070 66 R CA -1.083 54.931 56.100 -0.144 0.000 0.909 66 R CB 0.811 31.099 30.300 -0.020 0.000 1.243 66 R HN 0.477 nan 8.270 nan 0.000 0.455 67 V N 4.569 124.379 119.914 -0.173 0.000 2.439 67 V HA 0.155 4.275 4.120 0.001 0.000 0.271 67 V C -0.148 175.952 176.094 0.010 0.000 1.040 67 V CA 0.223 62.444 62.300 -0.132 0.000 1.002 67 V CB -0.068 31.719 31.823 -0.060 0.000 1.000 67 V HN 0.895 nan 8.190 nan 0.000 0.477 68 Y N 3.663 123.898 120.300 -0.108 0.000 2.498 68 Y HA 0.543 5.094 4.550 0.001 0.000 0.259 68 Y C 0.997 176.887 175.900 -0.017 0.000 1.086 68 Y CA 0.046 58.093 58.100 -0.087 0.000 1.287 68 Y CB -0.283 38.072 38.460 -0.176 0.000 1.146 68 Y HN 0.620 nan 8.280 nan 0.000 0.523 69 S N 0.784 115.842 115.700 -1.070 0.000 2.557 69 S HA 0.474 4.944 4.470 0.001 0.000 0.291 69 S C -1.459 172.968 174.600 -0.287 0.000 1.116 69 S CA -0.526 57.254 58.200 -0.700 0.000 0.992 69 S CB 1.335 63.965 63.200 -0.950 0.000 1.028 69 S HN 0.441 nan 8.310 nan 0.000 0.484 70 E N 3.252 123.374 120.200 -0.130 0.000 2.265 70 E HA 0.281 4.631 4.350 0.001 0.000 0.262 70 E C -1.410 175.186 176.600 -0.006 0.000 0.889 70 E CA -0.338 56.046 56.400 -0.027 0.000 0.789 70 E CB 1.170 30.872 29.700 0.003 0.000 1.221 70 E HN 0.668 nan 8.360 nan 0.000 0.414 71 E N 3.136 123.350 120.200 0.023 0.000 2.149 71 E HA 0.419 4.770 4.350 0.001 0.000 0.255 71 E C 0.185 176.815 176.600 0.050 0.000 0.888 71 E CA -0.152 56.267 56.400 0.032 0.000 0.742 71 E CB 1.583 31.304 29.700 0.035 0.000 1.164 71 E HN 0.888 nan 8.360 nan 0.000 0.422 72 G N 2.887 111.711 108.800 0.040 0.000 2.603 72 G HA2 -0.274 3.686 3.960 0.001 0.000 0.245 72 G HA3 -0.274 3.686 3.960 0.001 0.000 0.245 72 G C 0.390 175.319 174.900 0.048 0.000 1.195 72 G CA 0.060 45.185 45.100 0.043 0.000 0.953 72 G HN 0.675 nan 8.290 nan 0.000 0.566 73 A N -0.810 122.047 122.820 0.063 0.000 2.701 73 A HA 0.544 4.864 4.320 0.001 0.000 0.241 73 A C 0.824 178.492 177.584 0.139 0.000 1.231 73 A CA 1.074 53.152 52.037 0.067 0.000 1.003 73 A CB 0.248 19.263 19.000 0.024 0.000 1.281 73 A HN 0.645 nan 8.150 nan 0.000 0.600 74 N N -0.089 118.716 118.700 0.176 0.000 2.351 74 N HA 0.194 4.934 4.740 0.001 0.000 0.254 74 N C -0.656 175.078 175.510 0.372 0.000 1.241 74 N CA 0.021 53.260 53.050 0.315 0.000 0.883 74 N CB 0.688 39.294 38.487 0.199 0.000 1.202 74 N HN 0.250 nan 8.380 nan 0.000 0.512 75 K N 0.985 121.539 120.400 0.257 0.000 2.619 75 K HA 0.358 4.679 4.320 0.001 0.000 0.251 75 K C -1.902 174.785 176.600 0.145 0.000 0.987 75 K CA -0.333 56.084 56.287 0.217 0.000 0.844 75 K CB 1.758 34.354 32.500 0.160 0.000 1.237 75 K HN -0.107 nan 8.250 nan 0.000 0.447 76 S N 1.664 117.458 115.700 0.157 0.000 2.550 76 S HA 0.786 5.256 4.470 0.001 0.000 0.270 76 S C -1.322 173.472 174.600 0.323 0.000 1.145 76 S CA -0.535 57.775 58.200 0.183 0.000 0.852 76 S CB 1.661 64.985 63.200 0.206 0.000 1.119 76 S HN 0.727 nan 8.310 nan 0.000 0.465 77 G N 1.499 110.399 108.800 0.167 0.000 2.495 77 G HA2 0.665 4.625 3.960 0.001 0.000 0.318 77 G HA3 0.665 4.625 3.960 0.001 0.000 0.318 77 G C -1.772 173.200 174.900 0.120 0.000 1.257 77 G CA -0.527 44.697 45.100 0.208 0.000 0.962 77 G HN 0.711 nan 8.290 nan 0.000 0.483 78 L N 2.209 123.485 121.223 0.088 0.000 2.356 78 L HA 0.840 5.181 4.340 0.001 0.000 0.277 78 L C 0.205 177.160 176.870 0.142 0.000 0.996 78 L CA -0.643 54.058 54.840 -0.231 0.000 0.822 78 L CB 1.746 43.175 42.059 -1.051 0.000 1.256 78 L HN 0.678 nan 8.230 nan 0.000 0.413 79 A N 6.168 129.000 122.820 0.019 0.000 2.289 79 A HA 0.719 5.039 4.320 0.001 0.000 0.298 79 A C -1.085 176.512 177.584 0.022 0.000 1.208 79 A CA -0.499 51.519 52.037 -0.032 0.000 0.845 79 A CB 0.214 18.946 19.000 -0.447 0.000 1.125 79 A HN 0.802 nan 8.150 nan 0.000 0.517 80 W N 2.442 123.699 121.300 -0.072 0.000 3.031 80 W HA 0.608 5.269 4.660 0.001 0.000 0.337 80 W C -3.308 173.229 176.519 0.029 0.000 1.187 80 W CA -2.968 54.351 57.345 -0.044 0.000 1.166 80 W CB 1.197 30.596 29.460 -0.101 0.000 1.437 80 W HN 0.412 nan 8.180 nan 0.000 0.551 81 P HA 0.053 nan 4.420 nan 0.000 0.284 81 P C 0.796 178.032 177.300 -0.106 0.000 1.343 81 P CA 0.131 63.152 63.100 -0.133 0.000 0.826 81 P CB 1.121 32.710 31.700 -0.186 0.000 0.956 82 S N 3.050 118.465 115.700 -0.474 0.000 2.478 82 S HA 0.355 4.825 4.470 0.001 0.000 0.222 82 S C 0.786 175.391 174.600 0.008 0.000 1.008 82 S CA 0.076 58.066 58.200 -0.349 0.000 0.928 82 S CB -0.002 62.827 63.200 -0.619 0.000 0.781 82 S HN 0.596 nan 8.310 nan 0.000 0.518 83 A N 0.228 122.957 122.820 -0.152 0.000 2.589 83 A HA 0.713 5.033 4.320 0.001 0.000 0.296 83 A C -1.706 175.712 177.584 -0.277 0.000 1.062 83 A CA -0.754 51.243 52.037 -0.066 0.000 0.686 83 A CB 0.786 19.783 19.000 -0.005 0.000 1.282 83 A HN 0.249 nan 8.150 nan 0.000 0.404 84 F N 1.103 121.091 119.950 0.065 0.000 2.507 84 F HA 0.659 5.187 4.527 0.001 0.000 0.325 84 F C 0.404 176.231 175.800 0.044 0.000 1.116 84 F CA -0.184 57.836 58.000 0.034 0.000 0.930 84 F CB 2.582 41.525 39.000 -0.095 0.000 1.146 84 F HN 0.502 nan 8.300 nan 0.000 0.447 85 K N 2.133 122.691 120.400 0.263 0.000 2.477 85 K HA 0.861 5.181 4.320 0.001 0.000 0.255 85 K C -1.742 174.958 176.600 0.166 0.000 0.952 85 K CA -1.067 55.336 56.287 0.193 0.000 0.826 85 K CB 3.254 35.828 32.500 0.123 0.000 1.331 85 K HN 0.317 nan 8.250 nan 0.000 0.437 86 V N 2.090 122.114 119.914 0.184 0.000 2.686 86 V HA 0.362 4.483 4.120 0.001 0.000 0.306 86 V C -1.134 175.109 176.094 0.247 0.000 1.065 86 V CA -0.833 61.552 62.300 0.142 0.000 0.894 86 V CB 1.866 33.794 31.823 0.174 0.000 1.004 86 V HN 0.747 nan 8.190 nan 0.000 0.424 87 Q N 3.720 123.655 119.800 0.225 0.000 2.379 87 Q HA 0.806 5.146 4.340 0.001 0.000 0.278 87 Q C -1.906 174.220 176.000 0.211 0.000 1.068 87 Q CA -0.827 55.082 55.803 0.177 0.000 0.816 87 Q CB 3.193 31.992 28.738 0.101 0.000 1.387 87 Q HN 0.562 nan 8.270 nan 0.000 0.413 88 L N 1.413 122.736 121.223 0.167 0.000 2.385 88 L HA 0.528 4.868 4.340 0.001 0.000 0.273 88 L C -0.926 176.009 176.870 0.109 0.000 0.990 88 L CA -0.286 54.656 54.840 0.171 0.000 0.821 88 L CB 2.190 44.369 42.059 0.200 0.000 1.279 88 L HN 0.516 nan 8.230 nan 0.000 0.412 89 Q N 2.823 122.689 119.800 0.111 0.000 2.285 89 Q HA 0.646 4.986 4.340 0.001 0.000 0.269 89 Q C -1.833 174.220 176.000 0.088 0.000 1.030 89 Q CA -0.549 55.302 55.803 0.080 0.000 0.788 89 Q CB 2.000 30.776 28.738 0.064 0.000 1.266 89 Q HN 0.590 nan 8.270 nan 0.000 0.438 90 L N 5.417 126.688 121.223 0.080 0.000 2.289 90 L HA 0.547 4.888 4.340 0.001 0.000 0.285 90 L C -2.139 174.772 176.870 0.067 0.000 1.049 90 L CA -2.056 52.836 54.840 0.087 0.000 0.804 90 L CB 1.246 43.365 42.059 0.099 0.000 1.195 90 L HN 0.503 nan 8.230 nan 0.000 0.428 91 P HA 0.014 nan 4.420 nan 0.000 0.269 91 P C -0.298 177.028 177.300 0.044 0.000 1.217 91 P CA -0.071 63.058 63.100 0.049 0.000 0.783 91 P CB 0.609 32.338 31.700 0.048 0.000 0.898 92 D N -0.157 120.263 120.400 0.033 0.000 2.263 92 D HA -0.151 4.490 4.640 0.001 0.000 0.208 92 D C 0.853 177.169 176.300 0.027 0.000 0.971 92 D CA 1.043 55.059 54.000 0.027 0.000 0.867 92 D CB -0.611 40.200 40.800 0.019 0.000 0.929 92 D HN 0.552 nan 8.370 nan 0.000 0.492 93 N N 0.600 119.318 118.700 0.030 0.000 2.346 93 N HA -0.004 4.737 4.740 0.001 0.000 0.225 93 N C -0.395 175.138 175.510 0.037 0.000 1.144 93 N CA -0.081 52.986 53.050 0.028 0.000 0.837 93 N CB 0.377 38.880 38.487 0.026 0.000 1.069 93 N HN 0.016 nan 8.380 nan 0.000 0.487 94 E N 0.807 121.034 120.200 0.044 0.000 2.214 94 E HA 0.076 4.426 4.350 0.001 0.000 0.274 94 E C 0.296 176.922 176.600 0.042 0.000 0.977 94 E CA -0.526 55.910 56.400 0.059 0.000 0.827 94 E CB 2.933 32.683 29.700 0.082 0.000 1.130 94 E HN -0.044 nan 8.360 nan 0.000 0.394 95 V N 1.243 121.178 119.914 0.034 0.000 3.471 95 V HA 0.198 4.318 4.120 0.001 0.000 0.258 95 V C 0.549 176.633 176.094 -0.016 0.000 1.192 95 V CA 0.804 63.103 62.300 -0.000 0.000 1.116 95 V CB 0.088 31.897 31.823 -0.023 0.000 0.792 95 V HN 0.668 nan 8.190 nan 0.000 0.459 96 A N 0.477 123.307 122.820 0.017 0.000 2.386 96 A HA 0.574 4.894 4.320 0.001 0.000 0.248 96 A C -0.071 177.547 177.584 0.056 0.000 1.082 96 A CA 0.011 52.060 52.037 0.019 0.000 0.789 96 A CB 0.298 19.407 19.000 0.182 0.000 1.025 96 A HN 0.676 nan 8.150 nan 0.000 0.490 97 Q N 0.047 119.877 119.800 0.050 0.000 2.451 97 Q HA 0.561 4.902 4.340 0.001 0.000 0.281 97 Q C -1.215 174.847 176.000 0.103 0.000 1.099 97 Q CA -0.671 55.172 55.803 0.066 0.000 0.806 97 Q CB 2.329 31.088 28.738 0.035 0.000 1.419 97 Q HN 0.711 nan 8.270 nan 0.000 0.427 98 I N 0.967 121.605 120.570 0.113 0.000 2.371 98 I HA 0.064 4.234 4.170 0.001 0.000 0.290 98 I C 0.790 176.991 176.117 0.140 0.000 1.028 98 I CA 0.298 61.690 61.300 0.154 0.000 1.345 98 I CB 1.369 39.474 38.000 0.174 0.000 1.407 98 I HN 0.689 nan 8.210 nan 0.000 0.501 99 S N 3.591 119.358 115.700 0.112 0.000 2.599 99 S HA 0.128 4.599 4.470 0.001 0.000 0.236 99 S C 0.201 174.742 174.600 -0.100 0.000 1.077 99 S CA 0.246 58.469 58.200 0.039 0.000 0.906 99 S CB 0.320 63.548 63.200 0.047 0.000 0.804 99 S HN 0.763 nan 8.310 nan 0.000 0.497 100 D N -1.258 119.043 120.400 -0.166 0.000 2.643 100 D HA 0.523 5.163 4.640 0.001 0.000 0.283 100 D C -1.874 174.190 176.300 -0.394 0.000 1.242 100 D CA -0.367 53.309 54.000 -0.540 0.000 0.863 100 D CB 1.854 42.515 40.800 -0.231 0.000 1.382 100 D HN 0.330 nan 8.370 nan 0.000 0.444 101 Y N -1.381 119.050 120.300 0.219 0.000 2.662 101 Y HA 0.615 5.165 4.550 0.001 0.000 0.334 101 Y C -1.758 174.414 175.900 0.453 0.000 1.185 101 Y CA -1.258 57.050 58.100 0.347 0.000 1.074 101 Y CB 1.139 39.739 38.460 0.233 0.000 1.330 101 Y HN 0.347 nan 8.280 nan 0.000 0.458 102 Y N 2.562 123.225 120.300 0.605 0.000 2.521 102 Y HA 0.596 5.146 4.550 0.001 0.000 0.328 102 Y C -3.052 173.092 175.900 0.407 0.000 1.151 102 Y CA -2.129 56.233 58.100 0.438 0.000 1.054 102 Y CB 2.772 41.370 38.460 0.230 0.000 1.338 102 Y HN 0.510 nan 8.280 nan 0.000 0.453 103 P HA 0.404 nan 4.420 nan 0.000 0.277 103 P C -1.102 176.177 177.300 -0.035 0.000 1.271 103 P CA -0.121 62.527 63.100 -0.753 0.000 0.795 103 P CB 1.670 33.080 31.700 -0.482 0.000 1.101 104 R N -0.560 119.845 120.500 -0.159 0.000 3.084 104 R HA 0.452 4.792 4.340 0.001 0.000 0.234 104 R C -0.048 176.254 176.300 0.004 0.000 1.433 104 R CA -1.020 55.097 56.100 0.027 0.000 1.053 104 R CB 0.377 30.736 30.300 0.099 0.000 1.449 104 R HN 0.399 nan 8.270 nan 0.000 0.505 105 N N 0.464 119.171 118.700 0.011 0.000 2.514 105 N HA 0.174 4.915 4.740 0.001 0.000 0.277 105 N C -0.891 174.634 175.510 0.025 0.000 1.126 105 N CA 0.145 53.202 53.050 0.012 0.000 0.978 105 N CB 1.458 39.943 38.487 -0.004 0.000 1.106 105 N HN 0.335 nan 8.380 nan 0.000 0.461 106 S N 1.229 116.947 115.700 0.031 0.000 2.565 106 S HA 0.490 4.960 4.470 0.001 0.000 0.290 106 S C 0.592 175.212 174.600 0.034 0.000 1.150 106 S CA -0.711 57.513 58.200 0.039 0.000 1.058 106 S CB 1.084 64.314 63.200 0.049 0.000 1.032 106 S HN 0.323 nan 8.310 nan 0.000 0.510 107 I N 2.801 123.391 120.570 0.033 0.000 2.379 107 I HA 0.107 4.277 4.170 0.001 0.000 0.290 107 I C -0.080 176.054 176.117 0.029 0.000 1.063 107 I CA -0.355 60.961 61.300 0.025 0.000 1.351 107 I CB 0.376 38.389 38.000 0.022 0.000 1.410 107 I HN 0.496 nan 8.210 nan 0.000 0.505 108 D N 4.395 124.809 120.400 0.025 0.000 2.368 108 D HA 0.291 4.932 4.640 0.001 0.000 0.240 108 D C 0.315 176.631 176.300 0.028 0.000 1.169 108 D CA 0.410 54.429 54.000 0.032 0.000 0.906 108 D CB 0.942 41.756 40.800 0.024 0.000 1.187 108 D HN 0.623 nan 8.370 nan 0.000 0.435 109 T N -2.383 112.198 114.554 0.045 0.000 2.887 109 T HA 0.784 5.135 4.350 0.001 0.000 0.292 109 T C -0.897 173.847 174.700 0.074 0.000 1.087 109 T CA -1.090 61.037 62.100 0.045 0.000 1.009 109 T CB 2.050 70.948 68.868 0.049 0.000 1.203 109 T HN 0.498 nan 8.240 nan 0.000 0.518 110 K N 0.042 120.489 120.400 0.079 0.000 2.556 110 K HA 0.619 4.939 4.320 0.001 0.000 0.274 110 K C -1.501 175.186 176.600 0.144 0.000 0.966 110 K CA -0.983 55.388 56.287 0.139 0.000 0.865 110 K CB 2.247 34.793 32.500 0.076 0.000 1.444 110 K HN 0.691 nan 8.250 nan 0.000 0.433 111 E N 0.859 121.181 120.200 0.203 0.000 2.179 111 E HA 0.282 4.633 4.350 0.001 0.000 0.275 111 E C -1.807 174.933 176.600 0.233 0.000 0.945 111 E CA -0.891 55.598 56.400 0.147 0.000 0.792 111 E CB 1.711 31.502 29.700 0.153 0.000 1.125 111 E HN 0.438 nan 8.360 nan 0.000 0.397 112 Y N 2.335 122.610 120.300 -0.042 0.000 2.391 112 Y HA 0.424 4.974 4.550 0.001 0.000 0.341 112 Y C -1.554 174.298 175.900 -0.079 0.000 0.965 112 Y CA -0.887 57.248 58.100 0.059 0.000 1.067 112 Y CB 0.878 39.358 38.460 0.032 0.000 1.199 112 Y HN 0.400 nan 8.280 nan 0.000 0.450 113 F N 2.815 122.588 119.950 -0.295 0.000 2.482 113 F HA 0.585 5.112 4.527 0.001 0.000 0.331 113 F C -0.195 175.534 175.800 -0.119 0.000 1.115 113 F CA -0.704 57.223 58.000 -0.122 0.000 0.955 113 F CB 2.208 41.135 39.000 -0.121 0.000 1.136 113 F HN 0.281 nan 8.300 nan 0.000 0.452 114 S N 1.504 117.335 115.700 0.218 0.000 2.659 114 S HA 0.644 5.114 4.470 0.001 0.000 0.312 114 S C -0.688 173.938 174.600 0.043 0.000 1.114 114 S CA -0.647 57.667 58.200 0.191 0.000 1.063 114 S CB 1.495 64.912 63.200 0.362 0.000 0.996 114 S HN 0.541 nan 8.310 nan 0.000 0.478 115 T N 4.328 118.826 114.554 -0.094 0.000 2.841 115 T HA 0.478 4.829 4.350 0.001 0.000 0.285 115 T C -1.179 173.442 174.700 -0.132 0.000 0.991 115 T CA -0.527 61.529 62.100 -0.073 0.000 0.966 115 T CB 1.089 69.925 68.868 -0.054 0.000 0.962 115 T HN 0.381 nan 8.240 nan 0.000 0.438 116 L N 4.071 125.231 121.223 -0.104 0.000 2.365 116 L HA 0.800 5.140 4.340 0.001 0.000 0.273 116 L C -0.993 175.766 176.870 -0.185 0.000 1.000 116 L CA -0.353 54.383 54.840 -0.174 0.000 0.819 116 L CB 1.608 43.565 42.059 -0.169 0.000 1.284 116 L HN 0.803 nan 8.230 nan 0.000 0.418 117 T N 2.755 117.153 114.554 -0.261 0.000 3.071 117 T HA 0.520 4.870 4.350 0.001 0.000 0.311 117 T C -0.856 173.720 174.700 -0.206 0.000 1.042 117 T CA -0.453 61.545 62.100 -0.169 0.000 1.028 117 T CB 1.163 69.991 68.868 -0.067 0.000 1.068 117 T HN 0.396 nan 8.240 nan 0.000 0.451 118 Y N 0.694 121.019 120.300 0.042 0.000 2.519 118 Y HA 0.844 5.395 4.550 0.001 0.000 0.324 118 Y C 1.002 176.958 175.900 0.094 0.000 1.214 118 Y CA -0.501 57.639 58.100 0.067 0.000 1.260 118 Y CB 2.075 40.583 38.460 0.079 0.000 1.311 118 Y HN 1.141 nan 8.280 nan 0.000 0.505 119 G N 0.536 109.536 108.800 0.333 0.000 2.556 119 G HA2 0.496 4.456 3.960 0.001 0.000 0.294 119 G HA3 0.496 4.456 3.960 0.001 0.000 0.294 119 G C -2.132 172.970 174.900 0.336 0.000 1.516 119 G CA -0.926 44.332 45.100 0.263 0.000 0.824 119 G HN 0.540 nan 8.290 nan 0.000 0.535 120 F N -0.193 119.782 119.950 0.042 0.000 2.626 120 F HA 0.863 5.390 4.527 0.000 0.000 0.311 120 F C -0.822 174.989 175.800 0.019 0.000 1.088 120 F CA -1.924 56.093 58.000 0.028 0.000 0.949 120 F CB 2.178 41.189 39.000 0.019 0.000 1.322 120 F HN 0.613 nan 8.300 nan 0.000 0.461 121 N N 0.036 118.771 118.700 0.058 0.000 2.371 121 N HA 0.511 5.251 4.740 0.001 0.000 0.280 121 N C -1.267 174.265 175.510 0.037 0.000 1.084 121 N CA -0.546 52.481 53.050 -0.039 0.000 0.892 121 N CB 1.841 40.299 38.487 -0.049 0.000 1.653 121 N HN 1.139 nan 8.380 nan 0.000 0.480 122 G N 0.254 109.066 108.800 0.019 0.000 2.389 122 G HA2 0.483 4.443 3.960 0.001 0.000 0.317 122 G HA3 0.483 4.443 3.960 0.001 0.000 0.317 122 G C -0.816 174.093 174.900 0.015 0.000 1.137 122 G CA -0.395 44.727 45.100 0.037 0.000 0.870 122 G HN 0.722 nan 8.290 nan 0.000 0.496 123 N N -0.402 118.309 118.700 0.019 0.000 2.264 123 N HA 0.560 5.301 4.740 0.001 0.000 0.288 123 N C -1.446 174.071 175.510 0.012 0.000 1.094 123 N CA -0.467 52.589 53.050 0.010 0.000 0.817 123 N CB 2.476 40.968 38.487 0.009 0.000 1.604 123 N HN 0.285 nan 8.380 nan 0.000 0.473 124 V N 2.127 122.046 119.914 0.008 0.000 2.462 124 V HA 0.431 4.552 4.120 0.001 0.000 0.288 124 V C -0.428 175.669 176.094 0.005 0.000 1.020 124 V CA -0.606 61.699 62.300 0.008 0.000 0.857 124 V CB 1.268 33.095 31.823 0.008 0.000 1.013 124 V HN 0.750 nan 8.190 nan 0.000 0.431 125 T N 2.880 117.437 114.554 0.005 0.000 2.928 125 T HA 0.831 5.181 4.350 0.001 0.000 0.284 125 T C 0.337 175.039 174.700 0.004 0.000 1.008 125 T CA -0.289 61.813 62.100 0.004 0.000 1.057 125 T CB 1.826 70.696 68.868 0.004 0.000 1.018 125 T HN 1.026 nan 8.240 nan 0.000 0.493 126 G N 1.291 110.093 108.800 0.003 0.000 2.702 126 G HA2 0.565 4.525 3.960 0.001 0.000 0.296 126 G HA3 0.565 4.525 3.960 0.001 0.000 0.296 126 G C -1.886 173.015 174.900 0.002 0.000 1.463 126 G CA -0.971 44.131 45.100 0.003 0.000 0.890 126 G HN 0.729 nan 8.290 nan 0.000 0.534 127 D N -0.945 119.456 120.400 0.002 0.000 2.525 127 D HA 0.485 5.126 4.640 0.001 0.000 0.249 127 D C 0.817 177.117 176.300 0.001 0.000 1.072 127 D CA -0.454 53.547 54.000 0.002 0.000 1.067 127 D CB 1.185 41.986 40.800 0.002 0.000 1.282 127 D HN 0.322 nan 8.370 nan 0.000 0.587 128 D N -1.541 118.860 120.400 0.001 0.000 2.264 128 D HA -0.144 4.496 4.640 0.001 0.000 0.208 128 D C 1.176 177.477 176.300 0.001 0.000 0.966 128 D CA 1.113 55.114 54.000 0.001 0.000 0.864 128 D CB -1.120 39.681 40.800 0.001 0.000 0.933 128 D HN 0.464 nan 8.370 nan 0.000 0.499 129 T N -3.485 111.070 114.554 0.001 0.000 3.393 129 T HA 0.443 4.793 4.350 0.001 0.000 0.248 129 T C 1.573 176.274 174.700 0.002 0.000 0.992 129 T CA -0.015 62.086 62.100 0.002 0.000 0.929 129 T CB -0.604 68.265 68.868 0.002 0.000 1.065 129 T HN 0.344 nan 8.240 nan 0.000 0.597 130 G N 1.600 110.401 108.800 0.002 0.000 2.186 130 G HA2 -0.355 3.605 3.960 0.001 0.000 0.266 130 G HA3 -0.355 3.605 3.960 0.001 0.000 0.266 130 G C 0.030 174.932 174.900 0.002 0.000 0.982 130 G CA 0.567 45.669 45.100 0.002 0.000 0.670 130 G HN 0.886 nan 8.290 nan 0.000 0.533 131 K N 0.589 120.991 120.400 0.003 0.000 2.339 131 K HA 0.475 4.795 4.320 0.001 0.000 0.286 131 K C 0.219 176.821 176.600 0.003 0.000 1.050 131 K CA -0.662 55.627 56.287 0.003 0.000 0.956 131 K CB 0.179 32.680 32.500 0.003 0.000 0.990 131 K HN 0.061 nan 8.250 nan 0.000 0.475 132 I N 3.224 123.796 120.570 0.004 0.000 2.493 132 I HA 0.494 4.665 4.170 0.001 0.000 0.298 132 I C 0.597 176.717 176.117 0.005 0.000 0.998 132 I CA -0.462 60.841 61.300 0.004 0.000 1.137 132 I CB 1.183 39.186 38.000 0.005 0.000 1.310 132 I HN 0.876 nan 8.210 nan 0.000 0.445 133 G N 2.631 111.435 108.800 0.006 0.000 2.692 133 G HA2 0.762 4.722 3.960 0.001 0.000 0.291 133 G HA3 0.762 4.722 3.960 0.001 0.000 0.291 133 G C -1.098 173.807 174.900 0.009 0.000 1.423 133 G CA -0.591 44.513 45.100 0.007 0.000 0.843 133 G HN 0.867 nan 8.290 nan 0.000 0.486 134 G N -1.569 107.237 108.800 0.010 0.000 2.766 134 G HA2 0.789 4.750 3.960 0.001 0.000 0.288 134 G HA3 0.789 4.750 3.960 0.001 0.000 0.288 134 G C -2.108 172.801 174.900 0.015 0.000 1.408 134 G CA -0.781 44.327 45.100 0.013 0.000 0.852 134 G HN 1.375 nan 8.290 nan 0.000 0.487 135 L N -0.256 120.979 121.223 0.020 0.000 2.641 135 L HA 0.602 4.943 4.340 0.001 0.000 0.261 135 L C -1.544 175.346 176.870 0.033 0.000 0.926 135 L CA -0.384 54.470 54.840 0.023 0.000 0.917 135 L CB 1.726 43.796 42.059 0.018 0.000 1.361 135 L HN 0.491 nan 8.230 nan 0.000 0.417 136 I N 4.813 125.406 120.570 0.039 0.000 2.437 136 I HA 0.639 4.810 4.170 0.001 0.000 0.279 136 I C 0.472 176.625 176.117 0.060 0.000 1.028 136 I CA -0.378 60.956 61.300 0.057 0.000 1.142 136 I CB 1.610 39.643 38.000 0.055 0.000 1.266 136 I HN 0.736 nan 8.210 nan 0.000 0.461 137 G N 4.079 112.922 108.800 0.071 0.000 2.489 137 G HA2 0.882 4.842 3.960 0.001 0.000 0.327 137 G HA3 0.882 4.842 3.960 0.001 0.000 0.327 137 G C -1.255 173.708 174.900 0.106 0.000 1.189 137 G CA -0.557 44.585 45.100 0.070 0.000 0.962 137 G HN 0.675 nan 8.290 nan 0.000 0.486 138 A N 0.241 123.118 122.820 0.095 0.000 2.527 138 A HA 0.893 5.213 4.320 0.001 0.000 0.293 138 A C -0.771 176.871 177.584 0.098 0.000 1.117 138 A CA -0.818 51.294 52.037 0.126 0.000 0.723 138 A CB 1.985 21.055 19.000 0.115 0.000 1.313 138 A HN 1.322 nan 8.150 nan 0.000 0.411 139 N N -1.547 117.222 118.700 0.115 0.000 2.591 139 N HA 0.656 5.397 4.740 0.001 0.000 0.263 139 N C -1.704 173.857 175.510 0.085 0.000 1.308 139 N CA -0.667 52.429 53.050 0.078 0.000 0.837 139 N CB 1.982 40.499 38.487 0.051 0.000 1.548 139 N HN 0.582 nan 8.380 nan 0.000 0.493 140 V N -0.223 119.709 119.914 0.029 0.000 2.852 140 V HA 0.804 4.925 4.120 0.001 0.000 0.300 140 V C -1.006 175.045 176.094 -0.072 0.000 1.205 140 V CA -0.624 61.653 62.300 -0.040 0.000 0.940 140 V CB 1.469 33.274 31.823 -0.030 0.000 1.047 140 V HN 1.111 nan 8.190 nan 0.000 0.429 141 S N 4.501 120.129 115.700 -0.121 0.000 2.595 141 S HA 0.895 5.365 4.470 0.001 0.000 0.281 141 S C -1.217 173.297 174.600 -0.143 0.000 1.117 141 S CA -0.792 57.347 58.200 -0.103 0.000 0.873 141 S CB 2.346 65.499 63.200 -0.077 0.000 1.108 141 S HN 0.565 nan 8.310 nan 0.000 0.477 142 I N 1.086 121.580 120.570 -0.128 0.000 2.499 142 I HA 0.644 4.814 4.170 0.001 0.000 0.288 142 I C 0.139 176.125 176.117 -0.217 0.000 1.048 142 I CA -0.631 60.561 61.300 -0.180 0.000 1.062 142 I CB 2.235 40.153 38.000 -0.138 0.000 1.238 142 I HN 0.964 nan 8.210 nan 0.000 0.426 143 G N 4.400 113.015 108.800 -0.308 0.000 2.542 143 G HA2 0.632 4.592 3.960 0.001 0.000 0.311 143 G HA3 0.632 4.592 3.960 0.001 0.000 0.311 143 G C -1.383 173.257 174.900 -0.432 0.000 1.298 143 G CA -0.298 44.636 45.100 -0.275 0.000 0.973 143 G HN 0.543 nan 8.290 nan 0.000 0.487 144 H N 0.608 119.644 119.070 -0.057 0.000 2.689 144 H HA 0.501 5.057 4.556 0.001 0.000 0.346 144 H C -0.765 174.440 175.328 -0.206 0.000 1.037 144 H CA -0.307 55.656 56.048 -0.143 0.000 1.234 144 H CB 2.294 32.016 29.762 -0.067 0.000 1.572 144 H HN 0.388 nan 8.280 nan 0.000 0.524 145 T N 3.968 118.431 114.554 -0.152 0.000 2.809 145 T HA 0.252 4.603 4.350 0.001 0.000 0.284 145 T C -0.199 174.452 174.700 -0.081 0.000 0.992 145 T CA -0.630 61.385 62.100 -0.142 0.000 0.957 145 T CB 1.361 70.037 68.868 -0.320 0.000 0.942 145 T HN 0.214 nan 8.240 nan 0.000 0.439 146 L N 3.961 125.184 121.223 0.000 0.000 2.272 146 L HA 0.645 4.986 4.340 0.001 0.000 0.289 146 L C -0.266 176.770 176.870 0.276 0.000 1.032 146 L CA -0.204 54.742 54.840 0.176 0.000 0.810 146 L CB 0.725 42.923 42.059 0.233 0.000 1.205 146 L HN 0.475 nan 8.230 nan 0.000 0.422 147 K N 4.823 125.441 120.400 0.363 0.000 2.397 147 K HA 0.604 4.924 4.320 0.001 0.000 0.253 147 K C -2.013 174.815 176.600 0.380 0.000 0.932 147 K CA -0.604 55.840 56.287 0.260 0.000 0.795 147 K CB 1.514 34.158 32.500 0.239 0.000 1.159 147 K HN 0.636 nan 8.250 nan 0.000 0.424 148 Y N -0.985 119.354 120.300 0.065 0.000 2.604 148 Y HA 0.388 4.938 4.550 0.001 0.000 0.331 148 Y C -1.438 174.481 175.900 0.033 0.000 1.158 148 Y CA -1.346 56.786 58.100 0.054 0.000 1.056 148 Y CB 0.411 38.902 38.460 0.053 0.000 1.330 148 Y HN 0.081 nan 8.280 nan 0.000 0.457 149 V N 2.600 122.577 119.914 0.106 0.000 2.607 149 V HA 0.372 4.492 4.120 0.001 0.000 0.289 149 V C -0.473 175.661 176.094 0.066 0.000 1.053 149 V CA -0.421 61.898 62.300 0.030 0.000 0.996 149 V CB 1.339 33.192 31.823 0.051 0.000 0.995 149 V HN 0.808 nan 8.190 nan 0.000 0.476 150 Q N 4.939 124.740 119.800 0.002 0.000 2.347 150 Q HA 0.395 4.736 4.340 0.001 0.000 0.265 150 Q C -2.497 173.499 176.000 -0.005 0.000 1.024 150 Q CA -1.498 54.314 55.803 0.014 0.000 0.731 150 Q CB 2.352 31.074 28.738 -0.026 0.000 1.245 150 Q HN 0.605 nan 8.270 nan 0.000 0.472 151 P HA 0.116 nan 4.420 nan 0.000 0.278 151 P C -0.382 176.901 177.300 -0.028 0.000 1.238 151 P CA -0.280 62.837 63.100 0.027 0.000 0.794 151 P CB 1.329 33.069 31.700 0.067 0.000 0.955 152 D N 0.460 120.866 120.400 0.010 0.000 2.144 152 D HA -0.035 4.605 4.640 0.001 0.000 0.199 152 D C 0.232 176.361 176.300 -0.285 0.000 0.984 152 D CA 1.533 55.467 54.000 -0.110 0.000 0.834 152 D CB -0.193 40.688 40.800 0.135 0.000 0.955 152 D HN 0.354 nan 8.370 nan 0.000 0.465 153 F N -0.341 119.580 119.950 -0.048 0.000 2.563 153 F HA 0.385 4.913 4.527 0.001 0.000 0.316 153 F C 0.277 176.082 175.800 0.008 0.000 1.076 153 F CA -1.031 56.968 58.000 -0.002 0.000 0.921 153 F CB 1.957 41.011 39.000 0.090 0.000 1.209 153 F HN -0.574 nan 8.300 nan 0.000 0.462 154 K N 1.106 121.622 120.400 0.193 0.000 2.221 154 K HA 0.526 4.847 4.320 0.001 0.000 0.258 154 K C -1.027 175.661 176.600 0.148 0.000 0.944 154 K CA -0.769 55.596 56.287 0.130 0.000 0.823 154 K CB 1.898 34.441 32.500 0.071 0.000 1.113 154 K HN 0.486 nan 8.250 nan 0.000 0.431 155 T N 3.640 118.272 114.554 0.131 0.000 2.743 155 T HA 0.432 4.783 4.350 0.001 0.000 0.292 155 T C -0.064 174.705 174.700 0.115 0.000 0.972 155 T CA -0.433 61.750 62.100 0.139 0.000 0.967 155 T CB 0.069 69.049 68.868 0.186 0.000 0.926 155 T HN 0.326 nan 8.240 nan 0.000 0.459 156 I N 3.597 124.224 120.570 0.095 0.000 2.465 156 I HA 0.387 4.558 4.170 0.001 0.000 0.291 156 I C -0.624 175.477 176.117 -0.025 0.000 1.014 156 I CA -1.223 60.100 61.300 0.038 0.000 1.093 156 I CB 2.049 40.052 38.000 0.005 0.000 1.267 156 I HN 0.366 nan 8.210 nan 0.000 0.431 157 L N 6.822 127.977 121.223 -0.113 0.000 2.281 157 L HA 0.339 4.680 4.340 0.001 0.000 0.285 157 L C 0.102 176.739 176.870 -0.387 0.000 1.074 157 L CA 0.286 54.869 54.840 -0.429 0.000 0.817 157 L CB 0.334 42.178 42.059 -0.358 0.000 1.168 157 L HN 0.485 nan 8.230 nan 0.000 0.434 158 E N 3.043 122.958 120.200 -0.475 0.000 2.343 158 E HA 0.164 4.514 4.350 0.001 0.000 0.269 158 E C -0.139 176.242 176.600 -0.365 0.000 1.047 158 E CA -0.520 55.682 56.400 -0.330 0.000 0.874 158 E CB 0.688 30.223 29.700 -0.275 0.000 1.033 158 E HN 0.660 nan 8.360 nan 0.000 0.409 159 S N 4.219 119.770 115.700 -0.248 0.000 2.811 159 S HA 0.007 4.478 4.470 0.001 0.000 0.325 159 S C -1.609 172.828 174.600 -0.271 0.000 1.224 159 S CA -0.600 57.465 58.200 -0.224 0.000 1.125 159 S CB -0.434 62.682 63.200 -0.140 0.000 0.867 159 S HN 0.384 nan 8.310 nan 0.000 0.512 160 P HA 0.491 nan 4.420 nan 0.000 0.284 160 P C -0.182 177.021 177.300 -0.161 0.000 1.287 160 P CA -0.519 62.376 63.100 -0.342 0.000 0.824 160 P CB 1.282 32.597 31.700 -0.641 0.000 1.180 161 T N -3.657 110.837 114.554 -0.100 0.000 2.626 161 T HA 0.304 4.655 4.350 0.001 0.000 0.279 161 T C 0.483 175.192 174.700 0.014 0.000 0.983 161 T CA -0.438 61.643 62.100 -0.032 0.000 1.059 161 T CB 0.430 69.280 68.868 -0.031 0.000 1.396 161 T HN 0.416 nan 8.240 nan 0.000 0.519 162 D N -0.570 119.847 120.400 0.028 0.000 2.328 162 D HA 0.130 4.771 4.640 0.001 0.000 0.226 162 D C 0.855 177.185 176.300 0.050 0.000 1.066 162 D CA -0.019 54.011 54.000 0.051 0.000 0.861 162 D CB 0.134 40.958 40.800 0.040 0.000 0.912 162 D HN 0.370 nan 8.370 nan 0.000 0.521 163 K N 0.006 120.426 120.400 0.033 0.000 2.502 163 K HA 0.131 4.451 4.320 0.001 0.000 0.211 163 K C 0.509 177.127 176.600 0.030 0.000 1.259 163 K CA 0.197 56.507 56.287 0.038 0.000 0.983 163 K CB 1.582 34.099 32.500 0.029 0.000 1.054 163 K HN 0.362 nan 8.250 nan 0.000 0.572 164 K N -0.095 120.303 120.400 -0.003 0.000 2.527 164 K HA 0.579 4.899 4.320 0.001 0.000 0.260 164 K C -1.309 175.222 176.600 -0.115 0.000 0.937 164 K CA -0.810 55.459 56.287 -0.031 0.000 0.826 164 K CB 2.597 35.078 32.500 -0.032 0.000 1.359 164 K HN -0.182 nan 8.250 nan 0.000 0.434 165 V N 0.132 119.952 119.914 -0.157 0.000 3.120 165 V HA 0.874 4.994 4.120 0.001 0.000 0.303 165 V C -1.347 174.512 176.094 -0.392 0.000 1.238 165 V CA 0.199 62.273 62.300 -0.377 0.000 1.008 165 V CB 2.152 33.716 31.823 -0.431 0.000 1.064 165 V HN 1.168 nan 8.190 nan 0.000 0.434 166 G N 3.484 111.891 108.800 -0.656 0.000 2.646 166 G HA2 0.613 4.573 3.960 0.001 0.000 0.291 166 G HA3 0.613 4.573 3.960 0.001 0.000 0.291 166 G C -2.079 172.398 174.900 -0.705 0.000 1.445 166 G CA -0.543 44.284 45.100 -0.456 0.000 0.814 166 G HN 0.717 nan 8.290 nan 0.000 0.495 167 W N 0.288 121.398 121.300 -0.317 0.000 2.950 167 W HA 0.609 5.269 4.660 0.001 0.000 0.340 167 W C -0.471 175.911 176.519 -0.229 0.000 1.139 167 W CA -0.843 56.244 57.345 -0.430 0.000 1.188 167 W CB 2.772 31.592 29.460 -1.065 0.000 1.426 167 W HN 0.693 nan 8.180 nan 0.000 0.531 168 K N 0.142 120.581 120.400 0.066 0.000 2.535 168 K HA 0.605 4.925 4.320 0.001 0.000 0.250 168 K C -1.653 175.003 176.600 0.093 0.000 0.948 168 K CA -0.794 55.542 56.287 0.081 0.000 0.796 168 K CB 1.925 34.450 32.500 0.042 0.000 1.216 168 K HN 0.133 nan 8.250 nan 0.000 0.432 169 V N 5.392 125.361 119.914 0.092 0.000 2.294 169 V HA 0.302 4.423 4.120 0.001 0.000 0.272 169 V C 0.082 176.370 176.094 0.323 0.000 1.027 169 V CA -0.658 61.691 62.300 0.081 0.000 0.823 169 V CB 0.252 31.835 31.823 -0.399 0.000 1.030 169 V HN 0.809 nan 8.190 nan 0.000 0.457 170 I N 1.420 122.184 120.570 0.323 0.000 2.498 170 I HA 0.620 4.791 4.170 0.001 0.000 0.301 170 I C -0.230 176.025 176.117 0.229 0.000 0.984 170 I CA -0.714 60.773 61.300 0.310 0.000 1.204 170 I CB 1.419 39.508 38.000 0.149 0.000 1.362 170 I HN 0.447 nan 8.210 nan 0.000 0.471 171 F N 5.317 125.212 119.950 -0.092 0.000 2.578 171 F HA 0.132 4.659 4.527 0.001 0.000 0.376 171 F C 0.837 176.509 175.800 -0.213 0.000 1.085 171 F CA 0.437 58.093 58.000 -0.574 0.000 1.260 171 F CB 0.559 39.490 39.000 -0.114 0.000 1.095 171 F HN 0.769 nan 8.300 nan 0.000 0.573 172 N N 3.003 121.098 118.700 -1.008 0.000 2.531 172 N HA 0.150 4.890 4.740 0.001 0.000 0.223 172 N C -1.090 174.020 175.510 -0.667 0.000 1.023 172 N CA 0.866 53.591 53.050 -0.541 0.000 1.124 172 N CB 0.094 38.370 38.487 -0.352 0.000 1.427 172 N HN 0.784 nan 8.380 nan 0.000 0.558 173 N N -0.996 117.192 118.700 -0.854 0.000 2.934 173 N HA 0.363 5.104 4.740 0.001 0.000 0.253 173 N C -1.606 173.657 175.510 -0.412 0.000 1.466 173 N CA -0.728 52.053 53.050 -0.448 0.000 0.858 173 N CB 1.621 40.033 38.487 -0.125 0.000 1.459 173 N HN 0.265 nan 8.380 nan 0.000 0.532 174 M N 0.362 119.950 119.600 -0.020 0.000 2.471 174 M HA 0.444 4.925 4.480 0.001 0.000 0.284 174 M C -1.836 174.500 176.300 0.060 0.000 1.203 174 M CA -0.822 54.514 55.300 0.059 0.000 0.915 174 M CB 2.070 34.838 32.600 0.280 0.000 1.734 174 M HN 0.386 nan 8.290 nan 0.000 0.485 175 V N 3.686 123.628 119.914 0.046 0.000 2.614 175 V HA 0.295 4.415 4.120 0.001 0.000 0.291 175 V C -0.051 176.114 176.094 0.118 0.000 1.049 175 V CA -0.378 61.946 62.300 0.040 0.000 1.038 175 V CB 1.087 32.924 31.823 0.024 0.000 0.980 175 V HN 0.768 nan 8.190 nan 0.000 0.481 176 N N 3.964 122.768 118.700 0.173 0.000 2.564 176 N HA 0.218 4.959 4.740 0.001 0.000 0.248 176 N C -0.059 175.599 175.510 0.247 0.000 0.986 176 N CA -0.403 52.781 53.050 0.223 0.000 0.921 176 N CB 0.937 39.611 38.487 0.312 0.000 1.136 176 N HN 0.745 nan 8.380 nan 0.000 0.509 177 Q N 2.721 122.635 119.800 0.190 0.000 2.435 177 Q HA -0.310 4.031 4.340 0.001 0.000 0.312 177 Q C -0.304 175.892 176.000 0.327 0.000 1.333 177 Q CA 0.950 56.879 55.803 0.210 0.000 0.883 177 Q CB -1.671 27.172 28.738 0.175 0.000 1.170 177 Q HN 0.902 nan 8.270 nan 0.000 0.443 178 N N -3.926 114.896 118.700 0.203 0.000 2.980 178 N HA -0.216 4.525 4.740 0.001 0.000 0.219 178 N C -0.308 175.222 175.510 0.032 0.000 0.883 178 N CA 1.298 54.400 53.050 0.087 0.000 1.018 178 N CB -0.644 37.851 38.487 0.013 0.000 1.041 178 N HN 0.449 nan 8.380 nan 0.000 0.592 179 W N 0.586 121.869 121.300 -0.029 0.000 2.380 179 W HA 0.655 5.315 4.660 0.001 0.000 0.441 179 W C 1.450 177.810 176.519 -0.264 0.000 1.762 179 W CA 1.188 58.485 57.345 -0.080 0.000 1.905 179 W CB -0.579 28.901 29.460 0.034 0.000 1.624 179 W HN 0.197 nan 8.180 nan 0.000 0.717 180 G N 0.469 109.090 108.800 -0.298 0.000 2.512 180 G HA2 -0.205 3.756 3.960 0.001 0.000 0.254 180 G HA3 -0.205 3.756 3.960 0.001 0.000 0.254 180 G C -2.270 172.402 174.900 -0.380 0.000 1.199 180 G CA -0.516 44.055 45.100 -0.881 0.000 0.941 180 G HN 0.517 nan 8.290 nan 0.000 0.569 181 P HA 0.501 nan 4.420 nan 0.000 0.272 181 P C -1.218 175.875 177.300 -0.346 0.000 1.223 181 P CA 0.126 63.059 63.100 -0.278 0.000 0.784 181 P CB 0.453 32.074 31.700 -0.131 0.000 0.923 182 Y N 0.831 121.143 120.300 0.021 0.000 2.457 182 Y HA 0.386 4.937 4.550 0.001 0.000 0.333 182 Y C 0.917 176.856 175.900 0.066 0.000 1.119 182 Y CA -0.224 57.883 58.100 0.012 0.000 1.143 182 Y CB 1.218 39.630 38.460 -0.079 0.000 1.230 182 Y HN 0.432 nan 8.280 nan 0.000 0.469 183 D N -1.036 119.533 120.400 0.280 0.000 2.801 183 D HA 0.350 4.991 4.640 0.001 0.000 0.277 183 D C 0.384 176.841 176.300 0.262 0.000 1.125 183 D CA -0.839 53.364 54.000 0.339 0.000 1.102 183 D CB 0.630 41.580 40.800 0.250 0.000 1.400 183 D HN 0.358 nan 8.370 nan 0.000 0.601 184 R N -0.613 120.078 120.500 0.319 0.000 2.237 184 R HA 0.012 4.353 4.340 0.001 0.000 0.219 184 R C -0.028 176.414 176.300 0.238 0.000 1.080 184 R CA 0.974 57.244 56.100 0.284 0.000 0.995 184 R CB -0.125 30.365 30.300 0.316 0.000 0.875 184 R HN 0.460 nan 8.270 nan 0.000 0.462 185 D N -0.097 120.434 120.400 0.219 0.000 2.398 185 D HA 0.072 4.712 4.640 0.001 0.000 0.210 185 D C -0.065 176.393 176.300 0.263 0.000 1.094 185 D CA 0.132 54.254 54.000 0.204 0.000 0.839 185 D CB 0.451 41.341 40.800 0.150 0.000 0.963 185 D HN -0.099 nan 8.370 nan 0.000 0.506 186 S N 0.986 116.852 115.700 0.277 0.000 2.573 186 S HA -0.024 4.446 4.470 0.001 0.000 0.297 186 S C -0.293 174.546 174.600 0.399 0.000 1.280 186 S CA 0.191 58.580 58.200 0.315 0.000 1.061 186 S CB 0.750 64.160 63.200 0.350 0.000 0.812 186 S HN 0.317 nan 8.310 nan 0.000 0.500 187 W N 4.450 125.828 121.300 0.130 0.000 3.326 187 W HA 0.256 4.916 4.660 0.001 0.000 0.333 187 W C -1.528 175.052 176.519 0.102 0.000 1.108 187 W CA -0.573 56.832 57.345 0.101 0.000 1.245 187 W CB 1.207 30.716 29.460 0.081 0.000 1.331 187 W HN 0.587 nan 8.180 nan 0.000 0.464 188 N N 6.157 124.530 118.700 -0.545 0.000 2.362 188 N HA 0.362 5.102 4.740 0.001 0.000 0.298 188 N C -1.992 173.163 175.510 -0.592 0.000 1.048 188 N CA -1.668 51.181 53.050 -0.335 0.000 0.858 188 N CB 2.896 41.295 38.487 -0.146 0.000 1.218 188 N HN 0.027 nan 8.380 nan 0.000 0.488 189 P HA -0.117 nan 4.420 nan 0.000 0.216 189 P C 1.237 178.391 177.300 -0.243 0.000 1.150 189 P CA 0.914 63.951 63.100 -0.105 0.000 0.843 189 P CB 0.530 32.222 31.700 -0.013 0.000 0.787 190 V N -2.351 117.339 119.914 -0.373 0.000 2.331 190 V HA -0.148 3.973 4.120 0.001 0.000 0.242 190 V C 1.789 177.446 176.094 -0.727 0.000 1.034 190 V CA 1.685 63.624 62.300 -0.601 0.000 1.027 190 V CB -1.278 30.013 31.823 -0.887 0.000 0.667 190 V HN 0.013 nan 8.190 nan 0.000 0.457 191 Y N 0.502 120.597 120.300 -0.342 0.000 2.462 191 Y HA 0.535 5.086 4.550 0.001 0.000 0.261 191 Y C 1.667 177.244 175.900 -0.538 0.000 1.146 191 Y CA 0.218 58.101 58.100 -0.362 0.000 1.283 191 Y CB -0.246 38.044 38.460 -0.282 0.000 1.090 191 Y HN 0.344 nan 8.280 nan 0.000 0.526 192 G N 1.116 109.398 108.800 -0.862 0.000 2.531 192 G HA2 -0.350 3.611 3.960 0.001 0.000 0.274 192 G HA3 -0.350 3.611 3.960 0.001 0.000 0.274 192 G C -0.251 174.141 174.900 -0.846 0.000 1.159 192 G CA -0.030 44.006 45.100 -1.774 0.000 0.969 192 G HN 0.348 nan 8.290 nan 0.000 0.554 193 N N 1.659 120.200 118.700 -0.266 0.000 2.414 193 N HA 0.344 5.085 4.740 0.001 0.000 0.256 193 N C 0.886 176.374 175.510 -0.036 0.000 1.029 193 N CA 0.078 53.150 53.050 0.037 0.000 0.948 193 N CB 1.066 39.761 38.487 0.346 0.000 1.102 193 N HN 0.622 nan 8.380 nan 0.000 0.496 194 Q N 3.750 123.317 119.800 -0.388 0.000 2.222 194 Q HA 0.152 4.492 4.340 0.001 0.000 0.206 194 Q C 1.636 177.219 176.000 -0.695 0.000 0.877 194 Q CA -0.320 55.164 55.803 -0.531 0.000 0.958 194 Q CB 0.677 28.933 28.738 -0.804 0.000 1.075 194 Q HN 0.624 nan 8.270 nan 0.000 0.483 195 L N -0.155 120.665 121.223 -0.672 0.000 1.997 195 L HA -0.240 4.101 4.340 0.001 0.000 0.227 195 L C 0.710 176.960 176.870 -1.033 0.000 1.087 195 L CA 1.869 56.152 54.840 -0.928 0.000 0.797 195 L CB -0.016 41.233 42.059 -1.350 0.000 0.902 195 L HN 0.346 nan 8.230 nan 0.000 0.441 196 F N -1.654 117.819 119.950 -0.795 0.000 2.735 196 F HA 0.272 4.800 4.527 0.001 0.000 0.304 196 F C 0.750 176.563 175.800 0.021 0.000 1.119 196 F CA -0.414 57.360 58.000 -0.376 0.000 1.280 196 F CB -0.210 38.508 39.000 -0.469 0.000 0.994 196 F HN -0.001 nan 8.300 nan 0.000 0.520 197 M N 1.657 121.321 119.600 0.107 0.000 2.194 197 M HA 0.088 4.568 4.480 0.001 0.000 0.347 197 M C 1.435 177.692 176.300 -0.073 0.000 1.439 197 M CA 0.190 55.505 55.300 0.025 0.000 1.131 197 M CB 0.856 33.411 32.600 -0.075 0.000 1.733 197 M HN 0.268 nan 8.290 nan 0.000 0.467 198 K N 3.054 123.393 120.400 -0.101 0.000 1.973 198 K HA -0.039 4.282 4.320 0.001 0.000 0.210 198 K C 0.368 176.888 176.600 -0.133 0.000 1.045 198 K CA 1.747 57.983 56.287 -0.086 0.000 0.937 198 K CB 0.113 32.561 32.500 -0.087 0.000 0.721 198 K HN 0.835 nan 8.250 nan 0.000 0.438 199 T N -2.492 111.957 114.554 -0.175 0.000 2.924 199 T HA 0.395 4.746 4.350 0.001 0.000 0.291 199 T C 0.541 175.214 174.700 -0.045 0.000 1.045 199 T CA -0.962 61.075 62.100 -0.106 0.000 1.015 199 T CB 2.104 70.967 68.868 -0.007 0.000 1.103 199 T HN 0.135 nan 8.240 nan 0.000 0.496 200 R N 0.615 121.085 120.500 -0.049 0.000 2.140 200 R HA 0.189 4.529 4.340 0.001 0.000 0.213 200 R C 0.603 177.133 176.300 0.383 0.000 1.059 200 R CA 0.849 56.931 56.100 -0.029 0.000 1.000 200 R CB -0.034 29.947 30.300 -0.533 0.000 0.910 200 R HN 0.629 nan 8.270 nan 0.000 0.455 201 N N -0.663 118.253 118.700 0.361 0.000 2.240 201 N HA 0.112 4.853 4.740 0.001 0.000 0.240 201 N C -0.216 175.542 175.510 0.412 0.000 1.277 201 N CA -0.108 53.198 53.050 0.425 0.000 0.873 201 N CB 1.561 40.198 38.487 0.251 0.000 1.222 201 N HN 0.086 nan 8.380 nan 0.000 0.507 202 G N 0.227 109.300 108.800 0.455 0.000 2.647 202 G HA2 0.083 4.043 3.960 0.001 0.000 0.234 202 G HA3 0.083 4.043 3.960 0.001 0.000 0.234 202 G C 1.022 176.036 174.900 0.189 0.000 1.252 202 G CA 0.155 45.431 45.100 0.292 0.000 0.846 202 G HN 0.271 nan 8.290 nan 0.000 0.589 203 S N 0.471 116.178 115.700 0.012 0.000 2.470 203 S HA 0.039 4.510 4.470 0.001 0.000 0.222 203 S C 1.302 175.840 174.600 -0.103 0.000 1.024 203 S CA 0.666 58.766 58.200 -0.167 0.000 0.931 203 S CB -0.310 62.811 63.200 -0.133 0.000 0.791 203 S HN 0.634 nan 8.310 nan 0.000 0.513 204 M N 2.645 122.247 119.600 0.003 0.000 2.206 204 M HA 0.242 4.722 4.480 0.001 0.000 0.288 204 M C 0.192 176.535 176.300 0.071 0.000 1.126 204 M CA -0.528 54.776 55.300 0.007 0.000 1.152 204 M CB -0.487 32.109 32.600 -0.008 0.000 1.383 204 M HN 0.265 nan 8.290 nan 0.000 0.437 205 K N 0.634 121.051 120.400 0.029 0.000 2.230 205 K HA 0.476 4.796 4.320 0.001 0.000 0.253 205 K C 0.792 177.385 176.600 -0.013 0.000 1.008 205 K CA -0.134 56.194 56.287 0.068 0.000 0.910 205 K CB 0.088 32.604 32.500 0.026 0.000 0.994 205 K HN 0.742 nan 8.250 nan 0.000 0.495 206 A N 1.843 124.681 122.820 0.031 0.000 1.908 206 A HA -0.197 4.123 4.320 0.001 0.000 0.218 206 A C 2.341 179.673 177.584 -0.421 0.000 1.181 206 A CA 2.092 53.918 52.037 -0.352 0.000 0.627 206 A CB -1.184 17.802 19.000 -0.024 0.000 0.818 206 A HN 0.912 nan 8.150 nan 0.000 0.445 207 A N -0.828 121.925 122.820 -0.112 0.000 2.125 207 A HA -0.093 4.228 4.320 0.001 0.000 0.219 207 A C 1.338 178.938 177.584 0.028 0.000 1.156 207 A CA 1.693 53.760 52.037 0.049 0.000 0.671 207 A CB -0.299 18.747 19.000 0.078 0.000 0.794 207 A HN 0.421 nan 8.150 nan 0.000 0.459 208 D N -1.417 118.921 120.400 -0.103 0.000 2.369 208 D HA 0.046 4.686 4.640 0.001 0.000 0.211 208 D C 0.721 176.911 176.300 -0.182 0.000 1.077 208 D CA 0.173 54.127 54.000 -0.078 0.000 0.842 208 D CB -0.006 40.762 40.800 -0.052 0.000 0.947 208 D HN 0.397 nan 8.370 nan 0.000 0.509 209 N N -0.249 118.189 118.700 -0.437 0.000 2.251 209 N HA 0.047 4.787 4.740 0.001 0.000 0.217 209 N C -0.808 174.403 175.510 -0.499 0.000 1.124 209 N CA -0.133 52.572 53.050 -0.575 0.000 0.843 209 N CB 0.031 37.859 38.487 -1.099 0.000 1.024 209 N HN -0.166 nan 8.380 nan 0.000 0.501 210 F N 0.525 120.410 119.950 -0.108 0.000 2.385 210 F HA 0.324 4.852 4.527 0.001 0.000 0.336 210 F C 0.531 176.364 175.800 0.054 0.000 1.100 210 F CA -1.164 56.840 58.000 0.006 0.000 1.116 210 F CB 0.528 39.537 39.000 0.016 0.000 1.166 210 F HN -0.105 nan 8.300 nan 0.000 0.511 211 L N 3.315 124.744 121.223 0.344 0.000 2.559 211 L HA -0.010 4.330 4.340 0.001 0.000 0.282 211 L C 0.275 177.277 176.870 0.221 0.000 1.232 211 L CA 0.117 55.103 54.840 0.244 0.000 0.885 211 L CB -0.228 42.008 42.059 0.295 0.000 1.131 211 L HN 0.497 nan 8.230 nan 0.000 0.498 212 D N 7.302 127.774 120.400 0.120 0.000 2.450 212 D HA 0.037 4.678 4.640 0.001 0.000 0.247 212 D C -1.614 174.674 176.300 -0.019 0.000 1.162 212 D CA -1.529 52.514 54.000 0.072 0.000 0.879 212 D CB 1.288 42.115 40.800 0.045 0.000 1.163 212 D HN 0.444 nan 8.370 nan 0.000 0.472 213 P HA -0.181 nan 4.420 nan 0.000 0.217 213 P C 0.728 177.920 177.300 -0.180 0.000 1.148 213 P CA 0.881 63.767 63.100 -0.357 0.000 0.828 213 P CB 0.366 31.866 31.700 -0.333 0.000 0.783 214 N N 0.175 118.830 118.700 -0.075 0.000 2.364 214 N HA -0.099 4.642 4.740 0.001 0.000 0.183 214 N C 1.324 176.826 175.510 -0.015 0.000 1.022 214 N CA 0.976 54.006 53.050 -0.035 0.000 0.883 214 N CB -0.416 38.065 38.487 -0.011 0.000 0.965 214 N HN 0.355 nan 8.380 nan 0.000 0.438 215 K N -0.349 120.046 120.400 -0.009 0.000 2.387 215 K HA 0.324 4.644 4.320 0.001 0.000 0.198 215 K C 0.023 176.648 176.600 0.042 0.000 1.022 215 K CA -0.187 56.115 56.287 0.026 0.000 1.128 215 K CB 0.766 33.294 32.500 0.046 0.000 0.853 215 K HN 0.050 nan 8.250 nan 0.000 0.523 216 A N 0.454 123.278 122.820 0.005 0.000 2.437 216 A HA 0.395 4.715 4.320 0.001 0.000 0.292 216 A C -0.519 177.103 177.584 0.063 0.000 1.173 216 A CA -0.616 51.453 52.037 0.053 0.000 0.785 216 A CB 1.277 20.280 19.000 0.005 0.000 1.351 216 A HN 0.024 nan 8.150 nan 0.000 0.431 217 S N 0.274 116.077 115.700 0.171 0.000 2.626 217 S HA 0.076 4.546 4.470 0.001 0.000 0.303 217 S C 1.597 176.290 174.600 0.153 0.000 1.256 217 S CA 0.432 58.768 58.200 0.226 0.000 1.069 217 S CB -0.007 63.466 63.200 0.455 0.000 0.807 217 S HN 1.783 nan 8.310 nan 0.000 0.500 218 S N 5.102 120.862 115.700 0.099 0.000 2.465 218 S HA -0.118 4.353 4.470 0.001 0.000 0.241 218 S C 1.487 176.132 174.600 0.074 0.000 1.000 218 S CA 0.951 59.181 58.200 0.051 0.000 0.964 218 S CB -0.400 62.816 63.200 0.027 0.000 0.763 218 S HN 0.673 nan 8.310 nan 0.000 0.512 219 L N 0.832 122.128 121.223 0.121 0.000 2.291 219 L HA 0.218 4.559 4.340 0.001 0.000 0.214 219 L C 2.351 179.413 176.870 0.320 0.000 1.120 219 L CA 0.937 55.832 54.840 0.091 0.000 0.799 219 L CB -0.677 41.266 42.059 -0.194 0.000 0.925 219 L HN 0.323 nan 8.230 nan 0.000 0.446 220 L N -1.300 120.138 121.223 0.357 0.000 2.083 220 L HA -0.193 4.147 4.340 0.001 0.000 0.209 220 L C 2.401 179.426 176.870 0.257 0.000 1.083 220 L CA 1.544 56.613 54.840 0.381 0.000 0.752 220 L CB -0.465 41.706 42.059 0.186 0.000 0.899 220 L HN 0.480 nan 8.230 nan 0.000 0.433 221 S N -2.657 113.105 115.700 0.103 0.000 2.783 221 S HA 0.032 4.502 4.470 0.001 0.000 0.205 221 S C 1.960 176.627 174.600 0.111 0.000 0.910 221 S CA 0.361 58.618 58.200 0.096 0.000 0.861 221 S CB -0.091 63.092 63.200 -0.028 0.000 0.830 221 S HN 0.122 nan 8.310 nan 0.000 0.630 222 S N 1.427 117.164 115.700 0.061 0.000 2.370 222 S HA 0.409 4.879 4.470 0.001 0.000 0.226 222 S C 1.200 175.836 174.600 0.061 0.000 1.033 222 S CA 1.065 59.293 58.200 0.047 0.000 1.011 222 S CB -1.059 62.148 63.200 0.011 0.000 0.852 222 S HN 1.359 nan 8.310 nan 0.000 0.457 223 G N 0.224 109.063 108.800 0.065 0.000 2.371 223 G HA2 0.147 4.107 3.960 0.001 0.000 0.663 223 G HA3 0.147 4.107 3.960 0.001 0.000 0.663 223 G C -1.342 173.469 174.900 -0.149 0.000 1.311 223 G CA -0.743 44.370 45.100 0.021 0.000 0.985 223 G HN 0.284 nan 8.290 nan 0.000 0.566 224 F N 0.922 120.520 119.950 -0.586 0.000 2.469 224 F HA 0.779 5.306 4.527 0.001 0.000 0.332 224 F C 0.123 175.673 175.800 -0.416 0.000 1.103 224 F CA -0.740 56.842 58.000 -0.697 0.000 0.979 224 F CB 2.385 40.545 39.000 -1.399 0.000 1.137 224 F HN 0.462 nan 8.300 nan 0.000 0.463 225 S N 7.345 122.286 115.700 -1.264 0.000 2.520 225 S HA 0.421 4.892 4.470 0.001 0.000 0.324 225 S C -2.622 171.055 174.600 -1.537 0.000 1.069 225 S CA -1.160 56.433 58.200 -1.012 0.000 1.121 225 S CB 0.896 63.767 63.200 -0.548 0.000 0.971 225 S HN 0.393 nan 8.310 nan 0.000 0.463 226 P HA 0.265 nan 4.420 nan 0.000 0.271 226 P C -0.578 176.089 177.300 -1.055 0.000 1.218 226 P CA -0.102 62.240 63.100 -1.264 0.000 0.780 226 P CB 0.439 31.689 31.700 -0.751 0.000 0.901 227 D N 2.334 121.935 120.400 -1.331 0.000 2.846 227 D HA 0.247 4.888 4.640 0.001 0.000 0.279 227 D C -1.514 174.388 176.300 -0.664 0.000 1.222 227 D CA -0.244 53.315 54.000 -0.734 0.000 0.769 227 D CB -0.469 40.065 40.800 -0.442 0.000 1.299 227 D HN 0.106 nan 8.370 nan 0.000 0.537 228 F N 0.643 120.354 119.950 -0.398 0.000 2.492 228 F HA 0.803 5.330 4.527 0.001 0.000 0.327 228 F C 0.694 176.316 175.800 -0.296 0.000 1.079 228 F CA -1.378 56.233 58.000 -0.648 0.000 0.967 228 F CB 2.000 40.010 39.000 -1.650 0.000 1.169 228 F HN 0.089 nan 8.300 nan 0.000 0.472 229 A N 1.329 124.224 122.820 0.125 0.000 2.342 229 A HA 0.800 5.121 4.320 0.001 0.000 0.323 229 A C -0.801 177.033 177.584 0.416 0.000 1.125 229 A CA -0.564 51.613 52.037 0.233 0.000 0.785 229 A CB 1.227 20.360 19.000 0.221 0.000 1.221 229 A HN 0.689 nan 8.150 nan 0.000 0.463 230 T N 1.682 116.448 114.554 0.353 0.000 2.841 230 T HA 0.512 4.862 4.350 0.001 0.000 0.285 230 T C -0.680 174.162 174.700 0.236 0.000 0.991 230 T CA -0.290 62.045 62.100 0.391 0.000 0.966 230 T CB 1.298 70.395 68.868 0.382 0.000 0.962 230 T HN 0.455 nan 8.240 nan 0.000 0.438 231 V N 5.048 125.088 119.914 0.210 0.000 2.427 231 V HA 0.547 4.667 4.120 0.001 0.000 0.286 231 V C -0.192 175.998 176.094 0.159 0.000 1.034 231 V CA -0.713 61.674 62.300 0.144 0.000 0.893 231 V CB 1.287 33.167 31.823 0.095 0.000 0.982 231 V HN 0.773 nan 8.190 nan 0.000 0.452 232 I N 4.214 124.892 120.570 0.180 0.000 2.465 232 I HA 0.473 4.643 4.170 0.001 0.000 0.291 232 I C 0.203 176.479 176.117 0.265 0.000 1.014 232 I CA -0.366 61.074 61.300 0.232 0.000 1.093 232 I CB 2.477 40.651 38.000 0.290 0.000 1.267 232 I HN 0.695 nan 8.210 nan 0.000 0.431 233 T N 3.217 117.853 114.554 0.136 0.000 2.859 233 T HA 0.760 5.111 4.350 0.001 0.000 0.281 233 T C -0.563 174.011 174.700 -0.210 0.000 1.005 233 T CA -0.724 61.383 62.100 0.011 0.000 1.025 233 T CB 2.126 70.996 68.868 0.003 0.000 0.977 233 T HN 0.433 nan 8.240 nan 0.000 0.458 234 M N 2.340 121.653 119.600 -0.479 0.000 2.386 234 M HA 0.403 4.883 4.480 0.001 0.000 0.293 234 M C -1.473 174.541 176.300 -0.478 0.000 1.120 234 M CA -0.825 54.023 55.300 -0.753 0.000 0.909 234 M CB 2.161 33.575 32.600 -1.977 0.000 1.661 234 M HN 0.751 nan 8.290 nan 0.000 0.452 235 D N 3.136 123.330 120.400 -0.345 0.000 2.348 235 D HA 0.203 4.844 4.640 0.001 0.000 0.253 235 D C 0.446 176.624 176.300 -0.203 0.000 1.161 235 D CA 0.172 54.040 54.000 -0.220 0.000 0.876 235 D CB 1.128 41.836 40.800 -0.154 0.000 1.160 235 D HN 0.719 nan 8.370 nan 0.000 0.459 236 R N 2.461 122.877 120.500 -0.141 0.000 2.241 236 R HA -0.069 4.272 4.340 0.001 0.000 0.224 236 R C 1.340 177.600 176.300 -0.066 0.000 1.101 236 R CA 0.792 56.838 56.100 -0.090 0.000 0.995 236 R CB 0.364 30.634 30.300 -0.049 0.000 0.870 236 R HN 0.313 nan 8.270 nan 0.000 0.463 237 K N 0.199 120.557 120.400 -0.070 0.000 2.358 237 K HA 0.196 4.516 4.320 0.001 0.000 0.197 237 K C 0.186 176.757 176.600 -0.048 0.000 1.025 237 K CA -0.128 56.130 56.287 -0.049 0.000 1.104 237 K CB 0.973 33.447 32.500 -0.042 0.000 0.855 237 K HN 0.036 nan 8.250 nan 0.000 0.531 238 A N 1.278 124.056 122.820 -0.070 0.000 2.511 238 A HA -0.005 4.315 4.320 0.001 0.000 0.242 238 A C 1.434 179.000 177.584 -0.031 0.000 1.069 238 A CA 0.261 52.263 52.037 -0.058 0.000 0.763 238 A CB 0.623 19.569 19.000 -0.090 0.000 1.001 238 A HN 0.199 nan 8.150 nan 0.000 0.498 239 S N 1.437 117.127 115.700 -0.016 0.000 2.359 239 S HA -0.143 4.328 4.470 0.001 0.000 0.224 239 S C 1.137 175.744 174.600 0.011 0.000 1.035 239 S CA 1.761 59.960 58.200 -0.002 0.000 1.018 239 S CB -0.268 62.933 63.200 0.001 0.000 0.876 239 S HN 0.720 nan 8.310 nan 0.000 0.448 240 K N 1.305 121.715 120.400 0.017 0.000 2.253 240 K HA 0.185 4.506 4.320 0.001 0.000 0.277 240 K C -0.211 176.429 176.600 0.067 0.000 1.053 240 K CA -0.334 55.979 56.287 0.043 0.000 0.892 240 K CB 0.566 33.094 32.500 0.046 0.000 1.102 240 K HN 0.135 nan 8.250 nan 0.000 0.469 241 Q N 3.046 122.909 119.800 0.104 0.000 2.211 241 Q HA 0.112 4.452 4.340 0.001 0.000 0.231 241 Q C -0.871 175.341 176.000 0.354 0.000 0.865 241 Q CA 0.193 56.114 55.803 0.196 0.000 0.997 241 Q CB 0.913 29.745 28.738 0.157 0.000 1.101 241 Q HN 0.626 nan 8.270 nan 0.000 0.468 242 Q N -0.136 119.826 119.800 0.271 0.000 2.323 242 Q HA 0.499 4.839 4.340 0.001 0.000 0.271 242 Q C -0.942 175.198 176.000 0.233 0.000 1.048 242 Q CA -0.271 55.667 55.803 0.224 0.000 0.792 242 Q CB 2.359 31.164 28.738 0.112 0.000 1.280 242 Q HN -0.110 nan 8.270 nan 0.000 0.441 243 T N 1.699 116.392 114.554 0.232 0.000 2.861 243 T HA 0.464 4.814 4.350 0.001 0.000 0.287 243 T C -0.604 174.168 174.700 0.119 0.000 1.003 243 T CA -0.875 61.357 62.100 0.220 0.000 0.977 243 T CB 0.949 70.045 68.868 0.380 0.000 0.996 243 T HN 0.364 nan 8.240 nan 0.000 0.448 244 N N 1.885 120.648 118.700 0.105 0.000 2.456 244 N HA 0.676 5.417 4.740 0.001 0.000 0.296 244 N C -1.014 174.557 175.510 0.102 0.000 1.102 244 N CA -0.516 52.584 53.050 0.084 0.000 0.924 244 N CB 2.067 40.592 38.487 0.064 0.000 1.186 244 N HN 0.617 nan 8.380 nan 0.000 0.492 245 I N 0.247 120.889 120.570 0.119 0.000 2.692 245 I HA 0.241 4.411 4.170 0.001 0.000 0.293 245 I C -1.491 174.737 176.117 0.184 0.000 1.200 245 I CA -0.658 60.727 61.300 0.141 0.000 1.036 245 I CB 1.962 40.041 38.000 0.132 0.000 1.258 245 I HN 0.283 nan 8.210 nan 0.000 0.421 246 D N 6.941 127.437 120.400 0.159 0.000 2.192 246 D HA 0.429 5.069 4.640 0.001 0.000 0.246 246 D C -0.866 175.567 176.300 0.222 0.000 1.042 246 D CA -0.180 53.918 54.000 0.163 0.000 0.847 246 D CB 2.873 43.734 40.800 0.102 0.000 1.186 246 D HN 0.112 nan 8.370 nan 0.000 0.461 247 V N 3.067 123.156 119.914 0.293 0.000 2.448 247 V HA 0.381 4.502 4.120 0.001 0.000 0.295 247 V C -0.262 176.026 176.094 0.322 0.000 1.025 247 V CA -0.705 61.802 62.300 0.346 0.000 0.859 247 V CB 1.566 33.670 31.823 0.468 0.000 0.988 247 V HN 0.342 nan 8.190 nan 0.000 0.431 248 I N 5.077 125.845 120.570 0.330 0.000 2.436 248 I HA 0.448 4.619 4.170 0.001 0.000 0.289 248 I C -0.641 175.743 176.117 0.444 0.000 1.010 248 I CA -0.415 61.072 61.300 0.313 0.000 1.098 248 I CB 1.449 39.565 38.000 0.193 0.000 1.266 248 I HN 0.446 nan 8.210 nan 0.000 0.434 249 Y N 4.322 124.713 120.300 0.152 0.000 2.342 249 Y HA 0.599 5.149 4.550 0.001 0.000 0.334 249 Y C 0.325 176.321 175.900 0.159 0.000 1.067 249 Y CA -0.531 57.677 58.100 0.181 0.000 1.128 249 Y CB 1.756 40.315 38.460 0.166 0.000 1.200 249 Y HN 0.533 nan 8.280 nan 0.000 0.464 250 E N 2.938 123.307 120.200 0.281 0.000 2.393 250 E HA 0.515 4.866 4.350 0.001 0.000 0.273 250 E C -1.580 175.136 176.600 0.192 0.000 0.918 250 E CA -1.183 55.337 56.400 0.199 0.000 0.773 250 E CB 2.170 31.953 29.700 0.139 0.000 1.275 250 E HN 0.642 nan 8.360 nan 0.000 0.451 251 R N 2.429 122.996 120.500 0.113 0.000 2.514 251 R HA 0.426 4.767 4.340 0.001 0.000 0.296 251 R C -1.982 174.294 176.300 -0.039 0.000 1.012 251 R CA -0.543 55.570 56.100 0.022 0.000 0.897 251 R CB 1.666 32.003 30.300 0.060 0.000 1.184 251 R HN 0.266 nan 8.270 nan 0.000 0.440 252 V N 5.390 125.230 119.914 -0.124 0.000 2.347 252 V HA 0.492 4.613 4.120 0.001 0.000 0.280 252 V C 0.075 176.045 176.094 -0.207 0.000 1.021 252 V CA -0.635 61.593 62.300 -0.121 0.000 0.847 252 V CB 1.367 33.120 31.823 -0.118 0.000 0.990 252 V HN 0.715 nan 8.190 nan 0.000 0.444 253 R N 2.581 123.002 120.500 -0.130 0.000 2.604 253 R HA 0.578 4.918 4.340 0.001 0.000 0.287 253 R C -1.154 174.985 176.300 -0.268 0.000 0.970 253 R CA -0.812 55.179 56.100 -0.182 0.000 0.946 253 R CB 1.629 31.958 30.300 0.048 0.000 1.127 253 R HN 0.611 nan 8.270 nan 0.000 0.473 254 D N -0.060 119.967 120.400 -0.622 0.000 2.385 254 D HA 0.171 4.811 4.640 0.001 0.000 0.254 254 D C -0.984 175.227 176.300 -0.150 0.000 1.053 254 D CA -0.191 53.480 54.000 -0.548 0.000 0.992 254 D CB 1.125 41.398 40.800 -0.877 0.000 1.145 254 D HN 0.274 nan 8.370 nan 0.000 0.523 255 D N 0.288 120.695 120.400 0.012 0.000 2.461 255 D HA 0.134 4.774 4.640 0.001 0.000 0.240 255 D C -1.550 175.008 176.300 0.429 0.000 1.094 255 D CA -0.498 53.643 54.000 0.235 0.000 0.868 255 D CB 0.008 40.796 40.800 -0.020 0.000 1.062 255 D HN 0.250 nan 8.370 nan 0.000 0.530 256 Y N 3.299 123.869 120.300 0.449 0.000 2.353 256 Y HA 0.356 4.907 4.550 0.001 0.000 0.340 256 Y C -0.476 175.671 175.900 0.412 0.000 0.972 256 Y CA -0.431 57.929 58.100 0.434 0.000 1.157 256 Y CB 0.716 39.459 38.460 0.471 0.000 1.157 256 Y HN 0.244 nan 8.280 nan 0.000 0.495 257 Q N 6.406 126.177 119.800 -0.047 0.000 2.345 257 Q HA 0.593 4.933 4.340 0.001 0.000 0.268 257 Q C -1.475 174.486 176.000 -0.066 0.000 1.054 257 Q CA -1.094 54.761 55.803 0.087 0.000 0.835 257 Q CB 3.099 31.938 28.738 0.168 0.000 1.339 257 Q HN 0.686 nan 8.270 nan 0.000 0.447 258 L N 2.418 123.685 121.223 0.073 0.000 2.342 258 L HA 0.600 4.941 4.340 0.001 0.000 0.271 258 L C -0.627 176.405 176.870 0.271 0.000 1.008 258 L CA -0.885 53.958 54.840 0.004 0.000 0.818 258 L CB 1.661 43.493 42.059 -0.379 0.000 1.296 258 L HN 0.738 nan 8.230 nan 0.000 0.427 259 H N 0.751 120.016 119.070 0.326 0.000 3.038 259 H HA 0.134 4.690 4.556 0.001 0.000 0.362 259 H C -2.073 173.483 175.328 0.380 0.000 1.167 259 H CA -0.844 55.421 56.048 0.361 0.000 1.197 259 H CB 1.362 31.229 29.762 0.174 0.000 1.840 259 H HN 0.775 nan 8.280 nan 0.000 0.540 260 W N 6.110 127.381 121.300 -0.049 0.000 2.358 260 W HA 0.173 4.833 4.660 0.001 0.000 0.307 260 W C -0.118 176.257 176.519 -0.241 0.000 1.203 260 W CA -0.120 56.892 57.345 -0.555 0.000 1.279 260 W CB 1.262 30.196 29.460 -0.878 0.000 1.264 260 W HN 0.822 nan 8.180 nan 0.000 0.474 261 T N 1.538 115.636 114.554 -0.760 0.000 3.434 261 T HA 0.075 4.426 4.350 0.001 0.000 0.249 261 T C 1.071 175.372 174.700 -0.665 0.000 1.050 261 T CA 0.463 62.266 62.100 -0.495 0.000 0.952 261 T CB -0.047 68.578 68.868 -0.404 0.000 1.046 261 T HN 0.567 nan 8.240 nan 0.000 0.590 262 S N -0.629 114.464 115.700 -1.012 0.000 2.298 262 S HA -0.265 4.206 4.470 0.001 0.000 0.240 262 S C 1.310 175.565 174.600 -0.575 0.000 1.197 262 S CA 1.893 59.822 58.200 -0.452 0.000 1.575 262 S CB -1.947 61.170 63.200 -0.137 0.000 2.016 262 S HN 0.763 nan 8.310 nan 0.000 0.604 263 T N 1.266 115.255 114.554 -0.942 0.000 3.038 263 T HA 0.257 4.608 4.350 0.001 0.000 0.244 263 T C 0.302 174.397 174.700 -1.008 0.000 1.016 263 T CA 1.120 62.819 62.100 -0.669 0.000 1.098 263 T CB -0.028 68.588 68.868 -0.420 0.000 0.954 263 T HN 0.747 nan 8.240 nan 0.000 0.469 264 N N -1.563 116.262 118.700 -1.459 0.000 3.449 264 N HA 0.172 4.913 4.740 0.001 0.000 0.312 264 N C -1.720 173.164 175.510 -1.044 0.000 1.582 264 N CA -0.828 51.547 53.050 -1.125 0.000 0.850 264 N CB 0.146 38.447 38.487 -0.311 0.000 1.822 264 N HN 0.259 nan 8.380 nan 0.000 0.577 265 W N 0.505 121.713 121.300 -0.153 0.000 2.417 265 W HA 0.536 5.197 4.660 0.001 0.000 0.317 265 W C 0.415 176.826 176.519 -0.180 0.000 1.121 265 W CA -0.488 56.799 57.345 -0.096 0.000 1.208 265 W CB 1.366 30.840 29.460 0.022 0.000 1.253 265 W HN 0.286 nan 8.180 nan 0.000 0.533 266 K N 2.202 122.516 120.400 -0.144 0.000 2.426 266 K HA 0.661 4.981 4.320 0.001 0.000 0.254 266 K C -0.236 176.262 176.600 -0.169 0.000 0.936 266 K CA -0.616 55.512 56.287 -0.265 0.000 0.801 266 K CB 1.368 33.601 32.500 -0.446 0.000 1.139 266 K HN 0.668 nan 8.250 nan 0.000 0.424 267 G N 1.229 109.971 108.800 -0.096 0.000 2.432 267 G HA2 0.579 4.540 3.960 0.001 0.000 0.331 267 G HA3 0.579 4.540 3.960 0.001 0.000 0.331 267 G C -0.892 174.038 174.900 0.051 0.000 1.170 267 G CA -0.545 44.480 45.100 -0.124 0.000 0.943 267 G HN 0.559 nan 8.290 nan 0.000 0.483 268 T N -1.395 113.173 114.554 0.023 0.000 2.909 268 T HA 0.619 4.969 4.350 0.001 0.000 0.299 268 T C -0.945 173.880 174.700 0.208 0.000 1.073 268 T CA -1.027 61.231 62.100 0.263 0.000 0.999 268 T CB 2.270 71.305 68.868 0.278 0.000 1.098 268 T HN 0.482 nan 8.240 nan 0.000 0.477 269 N N 0.352 119.244 118.700 0.321 0.000 2.296 269 N HA 0.551 5.291 4.740 0.001 0.000 0.294 269 N C -1.363 174.274 175.510 0.210 0.000 1.033 269 N CA -0.361 52.913 53.050 0.372 0.000 0.839 269 N CB 2.078 40.862 38.487 0.495 0.000 1.395 269 N HN 0.723 nan 8.380 nan 0.000 0.479 270 T N 2.956 117.595 114.554 0.142 0.000 2.758 270 T HA 0.335 4.685 4.350 0.001 0.000 0.285 270 T C -0.264 174.398 174.700 -0.062 0.000 0.981 270 T CA -0.585 61.519 62.100 0.005 0.000 0.965 270 T CB 0.547 69.373 68.868 -0.071 0.000 0.927 270 T HN 0.326 nan 8.240 nan 0.000 0.448 271 K N 2.372 122.731 120.400 -0.068 0.000 2.237 271 K HA 0.183 4.503 4.320 0.001 0.000 0.270 271 K C -0.190 176.297 176.600 -0.187 0.000 1.015 271 K CA -0.620 55.599 56.287 -0.114 0.000 0.949 271 K CB 0.335 32.800 32.500 -0.058 0.000 0.976 271 K HN 0.560 nan 8.250 nan 0.000 0.472 272 D N 1.941 122.208 120.400 -0.222 0.000 2.740 272 D HA -0.184 4.456 4.640 0.001 0.000 0.231 272 D C 0.630 176.754 176.300 -0.294 0.000 1.194 272 D CA 0.737 54.606 54.000 -0.217 0.000 0.673 272 D CB -0.384 40.329 40.800 -0.145 0.000 0.995 272 D HN 0.451 nan 8.370 nan 0.000 0.411 273 K N -0.886 119.236 120.400 -0.463 0.000 2.116 273 K HA -0.024 4.296 4.320 0.001 0.000 0.203 273 K C 0.345 176.401 176.600 -0.906 0.000 1.052 273 K CA 1.068 56.839 56.287 -0.860 0.000 0.952 273 K CB 0.331 31.926 32.500 -1.508 0.000 0.729 273 K HN 0.436 nan 8.250 nan 0.000 0.446 274 W N -0.007 121.202 121.300 -0.153 0.000 3.033 274 W HA 0.308 4.969 4.660 0.001 0.000 0.336 274 W C -0.882 175.567 176.519 -0.117 0.000 1.173 274 W CA -0.654 56.613 57.345 -0.130 0.000 1.185 274 W CB 1.233 30.601 29.460 -0.155 0.000 1.425 274 W HN -0.352 nan 8.180 nan 0.000 0.536 275 T N 2.007 116.650 114.554 0.149 0.000 2.949 275 T HA 0.191 4.541 4.350 0.001 0.000 0.300 275 T C -0.966 173.777 174.700 0.071 0.000 0.988 275 T CA -0.574 61.568 62.100 0.069 0.000 0.993 275 T CB 1.467 70.354 68.868 0.032 0.000 0.984 275 T HN 0.083 nan 8.240 nan 0.000 0.442 276 D N 2.977 123.413 120.400 0.060 0.000 2.373 276 D HA 0.259 4.900 4.640 0.001 0.000 0.227 276 D C 0.075 176.419 176.300 0.073 0.000 1.091 276 D CA -0.405 53.628 54.000 0.055 0.000 0.840 276 D CB 1.616 42.444 40.800 0.046 0.000 1.060 276 D HN 0.285 nan 8.370 nan 0.000 0.502 277 R N 1.185 121.724 120.500 0.065 0.000 2.387 277 R HA 0.395 4.736 4.340 0.001 0.000 0.314 277 R C -0.963 175.382 176.300 0.075 0.000 0.958 277 R CA -0.506 55.643 56.100 0.081 0.000 0.846 277 R CB 1.225 31.564 30.300 0.064 0.000 1.147 277 R HN 0.238 nan 8.270 nan 0.000 0.447 278 S N 2.331 118.095 115.700 0.107 0.000 2.640 278 S HA 0.323 4.794 4.470 0.001 0.000 0.320 278 S C -1.222 173.433 174.600 0.092 0.000 1.097 278 S CA -0.430 57.814 58.200 0.074 0.000 1.092 278 S CB 1.363 64.599 63.200 0.059 0.000 0.988 278 S HN 0.573 nan 8.310 nan 0.000 0.470 279 S N 3.355 119.085 115.700 0.050 0.000 2.501 279 S HA 0.681 5.151 4.470 0.001 0.000 0.301 279 S C -0.999 173.598 174.600 -0.005 0.000 1.096 279 S CA -0.519 57.713 58.200 0.053 0.000 1.063 279 S CB 1.409 64.637 63.200 0.046 0.000 1.042 279 S HN 0.810 nan 8.310 nan 0.000 0.494 280 E N 1.830 122.023 120.200 -0.012 0.000 2.308 280 E HA 0.448 4.799 4.350 0.001 0.000 0.275 280 E C -1.097 175.377 176.600 -0.211 0.000 0.890 280 E CA -0.645 55.656 56.400 -0.164 0.000 0.754 280 E CB 1.351 30.905 29.700 -0.243 0.000 1.207 280 E HN 0.606 nan 8.360 nan 0.000 0.426 281 R N 3.749 124.080 120.500 -0.283 0.000 2.294 281 R HA 0.400 4.741 4.340 0.001 0.000 0.319 281 R C -1.424 174.672 176.300 -0.340 0.000 0.984 281 R CA -0.288 55.700 56.100 -0.188 0.000 0.861 281 R CB 0.513 30.760 30.300 -0.089 0.000 1.104 281 R HN 0.485 nan 8.270 nan 0.000 0.451 282 Y N 2.561 122.858 120.300 -0.004 0.000 2.446 282 Y HA 0.331 4.882 4.550 0.001 0.000 0.338 282 Y C -0.133 175.742 175.900 -0.041 0.000 1.055 282 Y CA -0.737 57.345 58.100 -0.030 0.000 1.101 282 Y CB 1.799 40.233 38.460 -0.045 0.000 1.221 282 Y HN 0.457 nan 8.280 nan 0.000 0.460 283 K N 3.211 123.664 120.400 0.088 0.000 2.265 283 K HA 0.574 4.894 4.320 0.001 0.000 0.267 283 K C -1.604 174.974 176.600 -0.037 0.000 0.994 283 K CA -0.094 56.206 56.287 0.023 0.000 0.860 283 K CB 0.401 32.904 32.500 0.004 0.000 1.099 283 K HN 0.666 nan 8.250 nan 0.000 0.448 284 I N 3.641 124.168 120.570 -0.072 0.000 2.330 284 I HA 0.196 4.367 4.170 0.001 0.000 0.289 284 I C -0.573 175.415 176.117 -0.215 0.000 1.001 284 I CA -0.693 60.480 61.300 -0.212 0.000 1.193 284 I CB 1.475 39.267 38.000 -0.346 0.000 1.345 284 I HN 0.634 nan 8.210 nan 0.000 0.461 285 D N 6.052 126.317 120.400 -0.225 0.000 2.441 285 D HA 0.158 4.799 4.640 0.001 0.000 0.231 285 D C 0.279 176.420 176.300 -0.264 0.000 1.073 285 D CA -0.452 53.451 54.000 -0.161 0.000 0.850 285 D CB 0.817 41.542 40.800 -0.124 0.000 1.062 285 D HN 0.371 nan 8.370 nan 0.000 0.524 286 W N 2.358 123.648 121.300 -0.018 0.000 2.595 286 W HA 0.069 4.730 4.660 0.001 0.000 0.257 286 W C 1.904 178.347 176.519 -0.126 0.000 1.267 286 W CA 0.004 57.330 57.345 -0.031 0.000 1.300 286 W CB 0.279 29.782 29.460 0.071 0.000 1.120 286 W HN 0.480 nan 8.180 nan 0.000 0.618 287 E N 0.292 120.541 120.200 0.082 0.000 2.086 287 E HA -0.082 4.268 4.350 0.001 0.000 0.190 287 E C 1.762 178.316 176.600 -0.076 0.000 0.975 287 E CA 0.841 57.252 56.400 0.018 0.000 0.813 287 E CB -0.060 29.659 29.700 0.032 0.000 0.768 287 E HN 0.222 nan 8.360 nan 0.000 0.457 288 K N 0.465 120.782 120.400 -0.139 0.000 2.379 288 K HA 0.044 4.365 4.320 0.001 0.000 0.194 288 K C -0.332 176.077 176.600 -0.318 0.000 1.031 288 K CA 0.146 56.333 56.287 -0.167 0.000 1.037 288 K CB 0.455 32.880 32.500 -0.126 0.000 0.824 288 K HN 0.004 nan 8.250 nan 0.000 0.516 289 E N 1.613 121.454 120.200 -0.599 0.000 2.246 289 E HA -0.203 4.148 4.350 0.001 0.000 0.211 289 E C -1.062 174.889 176.600 -1.081 0.000 1.278 289 E CA 0.678 56.256 56.400 -1.369 0.000 0.694 289 E CB -1.290 27.936 29.700 -0.790 0.000 1.166 289 E HN 0.543 nan 8.360 nan 0.000 0.370 290 E N -0.089 119.677 120.200 -0.724 0.000 2.383 290 E HA 0.683 5.033 4.350 0.001 0.000 0.275 290 E C -0.655 175.832 176.600 -0.190 0.000 0.918 290 E CA -1.035 55.264 56.400 -0.168 0.000 0.764 290 E CB 1.985 31.641 29.700 -0.073 0.000 1.252 290 E HN 0.101 nan 8.360 nan 0.000 0.449 291 M N 2.117 121.475 119.600 -0.403 0.000 2.393 291 M HA 0.444 4.925 4.480 0.001 0.000 0.316 291 M C -1.373 174.844 176.300 -0.137 0.000 1.087 291 M CA -0.179 54.835 55.300 -0.476 0.000 0.937 291 M CB 2.253 34.159 32.600 -1.157 0.000 1.668 291 M HN 0.899 nan 8.290 nan 0.000 0.438 292 T N 0.537 115.085 114.554 -0.009 0.000 2.883 292 T HA 0.779 5.129 4.350 0.001 0.000 0.296 292 T C -1.059 173.711 174.700 0.116 0.000 1.117 292 T CA -0.910 61.234 62.100 0.074 0.000 1.006 292 T CB 1.787 70.672 68.868 0.028 0.000 1.191 292 T HN 0.791 nan 8.240 nan 0.000 0.508 293 N N 0.000 118.735 118.700 0.059 0.000 1.763 293 N HA 0.000 4.740 4.740 0.001 0.000 0.220 293 N CA 0.000 52.994 53.050 -0.093 0.000 0.885 293 N CB 0.000 38.321 38.487 -0.277 0.000 1.341 293 N HN 0.000 nan 8.380 nan 0.000 0.667