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 3m4e_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADSDINIKTG TTDIGSNTTV KTGDLVTYDK ENGMHKKVFY SFIDDKNHNK DATA SEQUENCE KLLVIRTKGT IAGQYRVYSE EGANKSGLAW PSAFKVQLQL PDNEVAQISD DATA SEQUENCE YYPRNSIDTK EYNSTLTYGF 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 0.003 0.000 1.274 1 A CA 0.000 52.039 52.037 0.004 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 D N 0.985 121.385 120.400 0.000 0.000 2.157 2 D HA -0.204 4.436 4.640 0.001 0.000 0.191 2 D C 2.300 178.601 176.300 0.002 0.000 1.004 2 D CA 2.602 56.603 54.000 0.001 0.000 0.854 2 D CB -0.142 40.657 40.800 -0.002 0.000 0.936 2 D HN 0.755 nan 8.370 nan 0.000 0.446 3 S N 0.119 115.820 115.700 0.002 0.000 2.419 3 S HA -0.164 4.307 4.470 0.001 0.000 0.233 3 S C 1.436 176.039 174.600 0.004 0.000 1.016 3 S CA 1.107 59.309 58.200 0.003 0.000 0.974 3 S CB -0.198 63.003 63.200 0.002 0.000 0.786 3 S HN 0.223 nan 8.310 nan 0.000 0.492 4 D N 2.055 122.458 120.400 0.005 0.000 2.269 4 D HA 0.021 4.662 4.640 0.001 0.000 0.208 4 D C 1.538 177.841 176.300 0.006 0.000 0.963 4 D CA 1.241 55.245 54.000 0.006 0.000 0.864 4 D CB -0.119 40.686 40.800 0.008 0.000 0.936 4 D HN 0.728 nan 8.370 nan 0.000 0.505 5 I N -2.038 118.535 120.570 0.006 0.000 3.816 5 I HA 0.223 4.393 4.170 0.001 0.000 0.334 5 I C -0.834 175.286 176.117 0.005 0.000 1.551 5 I CA -0.436 60.867 61.300 0.006 0.000 1.153 5 I CB -0.488 37.516 38.000 0.006 0.000 1.197 5 I HN -0.280 nan 8.210 nan 0.000 0.439 6 N N 1.448 120.150 118.700 0.004 0.000 2.725 6 N HA -0.166 4.574 4.740 0.001 0.000 0.249 6 N C -0.618 174.894 175.510 0.004 0.000 1.103 6 N CA 0.841 53.894 53.050 0.004 0.000 0.707 6 N CB -1.348 37.142 38.487 0.004 0.000 1.043 6 N HN 0.586 nan 8.380 nan 0.000 0.553 7 I N 0.018 120.590 120.570 0.003 0.000 2.474 7 I HA 0.176 4.346 4.170 0.001 0.000 0.294 7 I C 0.674 176.793 176.117 0.002 0.000 1.005 7 I CA -1.010 60.292 61.300 0.003 0.000 1.113 7 I CB 1.763 39.765 38.000 0.004 0.000 1.289 7 I HN 0.027 nan 8.210 nan 0.000 0.436 8 K N 4.140 124.541 120.400 0.002 0.000 2.491 8 K HA 0.048 4.368 4.320 0.001 0.000 0.279 8 K C -0.267 176.333 176.600 -0.001 0.000 1.026 8 K CA 0.034 56.321 56.287 0.000 0.000 1.070 8 K CB 0.403 32.904 32.500 0.001 0.000 0.887 8 K HN 0.597 nan 8.250 nan 0.000 0.481 9 T N 3.376 117.928 114.554 -0.002 0.000 2.905 9 T HA 0.082 4.432 4.350 0.001 0.000 0.299 9 T C 1.208 175.904 174.700 -0.007 0.000 1.024 9 T CA 1.016 63.113 62.100 -0.005 0.000 1.151 9 T CB 0.447 69.312 68.868 -0.005 0.000 0.987 9 T HN 0.899 nan 8.240 nan 0.000 0.535 10 G N 3.020 111.815 108.800 -0.009 0.000 2.267 10 G HA2 -0.357 3.603 3.960 0.001 0.000 0.257 10 G HA3 -0.357 3.603 3.960 0.001 0.000 0.257 10 G C 1.258 176.152 174.900 -0.010 0.000 0.998 10 G CA 0.653 45.746 45.100 -0.012 0.000 0.620 10 G HN 0.746 nan 8.290 nan 0.000 0.529 11 T N 1.040 115.591 114.554 -0.005 0.000 2.649 11 T HA -0.199 4.151 4.350 0.001 0.000 0.268 11 T C 2.591 177.290 174.700 -0.002 0.000 1.036 11 T CA 3.364 65.463 62.100 -0.002 0.000 1.157 11 T CB -0.534 68.335 68.868 0.001 0.000 0.861 11 T HN 1.254 nan 8.240 nan 0.000 0.445 12 T N -1.044 113.508 114.554 -0.004 0.000 3.107 12 T HA 0.117 4.467 4.350 0.001 0.000 0.249 12 T C 0.307 174.996 174.700 -0.020 0.000 1.096 12 T CA -0.303 61.795 62.100 -0.003 0.000 1.012 12 T CB -0.057 68.812 68.868 0.003 0.000 0.977 12 T HN 0.068 nan 8.240 nan 0.000 0.527 13 D N 1.209 121.592 120.400 -0.027 0.000 2.357 13 D HA 0.392 5.032 4.640 0.001 0.000 0.242 13 D C 0.155 176.418 176.300 -0.062 0.000 1.153 13 D CA -0.323 53.650 54.000 -0.046 0.000 0.918 13 D CB 0.829 41.606 40.800 -0.038 0.000 1.181 13 D HN 0.338 nan 8.370 nan 0.000 0.435 14 I N -0.301 120.209 120.570 -0.099 0.000 2.676 14 I HA 0.432 4.602 4.170 0.001 0.000 0.309 14 I C 1.396 177.473 176.117 -0.067 0.000 0.990 14 I CA -0.153 61.072 61.300 -0.125 0.000 1.168 14 I CB 1.760 39.592 38.000 -0.280 0.000 1.343 14 I HN 0.613 nan 8.210 nan 0.000 0.482 15 G N 2.675 111.451 108.800 -0.039 0.000 2.255 15 G HA2 -0.220 3.740 3.960 0.001 0.000 0.196 15 G HA3 -0.220 3.740 3.960 0.001 0.000 0.196 15 G C 0.193 175.098 174.900 0.007 0.000 0.998 15 G CA -0.002 45.095 45.100 -0.005 0.000 0.656 15 G HN 0.749 nan 8.290 nan 0.000 0.490 16 S N 0.590 116.292 115.700 0.002 0.000 2.549 16 S HA 0.461 4.931 4.470 0.001 0.000 0.279 16 S C 0.820 175.429 174.600 0.016 0.000 1.321 16 S CA 0.653 58.858 58.200 0.008 0.000 1.054 16 S CB 1.296 64.499 63.200 0.005 0.000 0.899 16 S HN 1.064 nan 8.310 nan 0.000 0.497 17 N N 0.872 119.582 118.700 0.017 0.000 2.758 17 N HA -0.148 4.593 4.740 0.001 0.000 0.248 17 N C -1.121 174.406 175.510 0.027 0.000 1.076 17 N CA 1.169 54.231 53.050 0.020 0.000 0.696 17 N CB -1.268 37.231 38.487 0.019 0.000 0.979 17 N HN 0.853 nan 8.380 nan 0.000 0.550 18 T N 0.373 114.946 114.554 0.031 0.000 2.881 18 T HA 0.265 4.615 4.350 0.001 0.000 0.290 18 T C -0.154 174.572 174.700 0.043 0.000 1.000 18 T CA -0.314 61.811 62.100 0.042 0.000 0.978 18 T CB 1.815 70.714 68.868 0.052 0.000 0.997 18 T HN -0.034 nan 8.240 nan 0.000 0.443 19 T N 3.137 117.717 114.554 0.045 0.000 2.727 19 T HA 0.342 4.692 4.350 0.001 0.000 0.295 19 T C 0.316 175.051 174.700 0.059 0.000 0.915 19 T CA -0.297 61.828 62.100 0.042 0.000 1.066 19 T CB 0.116 69.004 68.868 0.033 0.000 0.891 19 T HN 0.323 nan 8.240 nan 0.000 0.516 20 V N 5.941 125.891 119.914 0.059 0.000 2.432 20 V HA 0.304 4.424 4.120 0.001 0.000 0.275 20 V C 0.365 176.502 176.094 0.072 0.000 1.043 20 V CA -0.691 61.657 62.300 0.079 0.000 0.925 20 V CB 1.005 32.867 31.823 0.066 0.000 0.985 20 V HN 0.618 nan 8.190 nan 0.000 0.466 21 K N 3.945 124.416 120.400 0.119 0.000 2.263 21 K HA 0.496 4.817 4.320 0.001 0.000 0.272 21 K C 0.140 176.798 176.600 0.098 0.000 1.033 21 K CA -0.237 56.113 56.287 0.104 0.000 0.884 21 K CB 1.774 34.341 32.500 0.111 0.000 1.107 21 K HN 0.909 nan 8.250 nan 0.000 0.460 22 T N -1.239 113.253 114.554 -0.103 0.000 2.949 22 T HA 0.869 5.219 4.350 0.001 0.000 0.287 22 T C 0.247 174.492 174.700 -0.758 0.000 1.034 22 T CA -0.981 60.840 62.100 -0.465 0.000 1.018 22 T CB 2.219 70.849 68.868 -0.396 0.000 1.135 22 T HN 0.524 nan 8.240 nan 0.000 0.532 23 G N 0.006 107.923 108.800 -1.472 0.000 2.667 23 G HA2 0.516 4.477 3.960 0.001 0.000 0.294 23 G HA3 0.516 4.477 3.960 0.001 0.000 0.294 23 G C -2.222 172.150 174.900 -0.880 0.000 1.467 23 G CA -0.690 43.677 45.100 -1.222 0.000 0.852 23 G HN 0.714 nan 8.290 nan 0.000 0.521 24 D N 0.278 120.517 120.400 -0.268 0.000 2.375 24 D HA 0.561 5.201 4.640 0.001 0.000 0.247 24 D C -1.012 175.326 176.300 0.063 0.000 1.061 24 D CA -0.309 53.675 54.000 -0.027 0.000 0.834 24 D CB 2.414 43.253 40.800 0.065 0.000 1.247 24 D HN 0.065 nan 8.370 nan 0.000 0.489 25 L N 3.273 124.554 121.223 0.097 0.000 2.415 25 L HA 0.345 4.685 4.340 0.001 0.000 0.268 25 L C -0.602 176.322 176.870 0.091 0.000 0.984 25 L CA -0.842 54.079 54.840 0.135 0.000 0.853 25 L CB 1.660 43.853 42.059 0.223 0.000 1.215 25 L HN 0.111 nan 8.230 nan 0.000 0.419 26 V N 2.664 122.614 119.914 0.060 0.000 2.435 26 V HA 0.745 4.866 4.120 0.001 0.000 0.290 26 V C -0.023 176.072 176.094 0.002 0.000 1.030 26 V CA -0.359 61.939 62.300 -0.004 0.000 0.881 26 V CB 2.045 33.883 31.823 0.024 0.000 0.983 26 V HN 0.788 nan 8.190 nan 0.000 0.445 27 T N 4.446 118.963 114.554 -0.062 0.000 2.881 27 T HA 0.464 4.814 4.350 0.001 0.000 0.290 27 T C -1.318 173.376 174.700 -0.010 0.000 1.000 27 T CA -0.412 61.670 62.100 -0.030 0.000 0.978 27 T CB 1.290 70.114 68.868 -0.074 0.000 0.997 27 T HN 0.555 nan 8.240 nan 0.000 0.443 28 Y N 2.645 122.922 120.300 -0.037 0.000 2.328 28 Y HA 0.443 4.993 4.550 0.001 0.000 0.336 28 Y C -0.579 175.320 175.900 -0.001 0.000 0.960 28 Y CA -0.820 57.286 58.100 0.011 0.000 1.134 28 Y CB 1.040 39.555 38.460 0.091 0.000 1.166 28 Y HN 0.521 nan 8.280 nan 0.000 0.464 29 D N 6.443 126.441 120.400 -0.670 0.000 2.456 29 D HA 0.126 4.766 4.640 0.001 0.000 0.219 29 D C 0.654 176.490 176.300 -0.774 0.000 1.126 29 D CA 0.017 53.710 54.000 -0.512 0.000 0.890 29 D CB 1.210 41.839 40.800 -0.285 0.000 1.025 29 D HN 0.784 nan 8.370 nan 0.000 0.511 30 K N 2.365 122.427 120.400 -0.562 0.000 2.009 30 K HA -0.191 4.129 4.320 0.001 0.000 0.210 30 K C 1.411 177.927 176.600 -0.139 0.000 1.049 30 K CA 1.489 57.621 56.287 -0.258 0.000 0.929 30 K CB 0.273 32.791 32.500 0.030 0.000 0.714 30 K HN 0.405 nan 8.250 nan 0.000 0.440 31 E N -0.039 120.096 120.200 -0.108 0.000 2.118 31 E HA -0.149 4.202 4.350 0.001 0.000 0.195 31 E C 1.372 177.932 176.600 -0.067 0.000 0.992 31 E CA 1.033 57.394 56.400 -0.064 0.000 0.804 31 E CB 0.049 29.719 29.700 -0.051 0.000 0.741 31 E HN 0.310 nan 8.360 nan 0.000 0.458 32 N N -0.406 118.236 118.700 -0.098 0.000 2.280 32 N HA 0.025 4.766 4.740 0.001 0.000 0.192 32 N C 0.432 175.920 175.510 -0.036 0.000 1.109 32 N CA 0.793 53.811 53.050 -0.053 0.000 0.855 32 N CB 1.182 39.649 38.487 -0.034 0.000 0.974 32 N HN 0.173 nan 8.380 nan 0.000 0.482 33 G N 1.794 110.535 108.800 -0.097 0.000 2.371 33 G HA2 -0.283 3.678 3.960 0.001 0.000 0.299 33 G HA3 -0.283 3.678 3.960 0.001 0.000 0.299 33 G C -0.221 174.720 174.900 0.068 0.000 1.014 33 G CA 0.270 45.376 45.100 0.010 0.000 1.097 33 G HN 0.235 nan 8.290 nan 0.000 0.512 34 M N 0.471 120.016 119.600 -0.092 0.000 2.197 34 M HA 0.284 4.764 4.480 0.001 0.000 0.301 34 M C -0.128 176.230 176.300 0.096 0.000 0.987 34 M CA -0.723 54.622 55.300 0.076 0.000 0.921 34 M CB 2.136 34.788 32.600 0.086 0.000 1.569 34 M HN 0.348 nan 8.290 nan 0.000 0.431 35 H N 4.681 123.880 119.070 0.214 0.000 2.761 35 H HA 0.332 4.889 4.556 0.001 0.000 0.284 35 H C -1.169 174.189 175.328 0.050 0.000 1.105 35 H CA -0.184 56.014 56.048 0.249 0.000 1.352 35 H CB 0.730 30.618 29.762 0.211 0.000 1.423 35 H HN 0.630 nan 8.280 nan 0.000 0.464 36 K N 4.797 124.963 120.400 -0.389 0.000 2.213 36 K HA 0.247 4.567 4.320 0.001 0.000 0.270 36 K C -0.210 176.137 176.600 -0.422 0.000 1.002 36 K CA -0.850 55.097 56.287 -0.566 0.000 0.868 36 K CB 1.689 33.732 32.500 -0.762 0.000 1.093 36 K HN 0.358 nan 8.250 nan 0.000 0.454 37 K N 3.108 123.361 120.400 -0.246 0.000 2.482 37 K HA 0.330 4.651 4.320 0.001 0.000 0.251 37 K C -1.605 174.997 176.600 0.003 0.000 0.936 37 K CA -0.685 55.530 56.287 -0.119 0.000 0.791 37 K CB 1.977 34.414 32.500 -0.104 0.000 1.213 37 K HN 0.367 nan 8.250 nan 0.000 0.428 38 V N 5.378 125.299 119.914 0.012 0.000 2.448 38 V HA 0.471 4.591 4.120 0.001 0.000 0.295 38 V C -0.839 175.297 176.094 0.071 0.000 1.025 38 V CA -0.891 61.403 62.300 -0.010 0.000 0.859 38 V CB 1.294 32.960 31.823 -0.261 0.000 0.988 38 V HN 0.666 nan 8.190 nan 0.000 0.431 39 F N 7.870 127.787 119.950 -0.055 0.000 2.427 39 F HA 0.718 5.245 4.527 0.001 0.000 0.348 39 F C -0.540 175.223 175.800 -0.063 0.000 1.125 39 F CA -0.830 57.113 58.000 -0.094 0.000 0.989 39 F CB 0.873 39.815 39.000 -0.098 0.000 1.165 39 F HN 0.584 nan 8.300 nan 0.000 0.442 40 Y N 1.888 121.786 120.300 -0.669 0.000 2.567 40 Y HA 0.864 5.414 4.550 0.001 0.000 0.333 40 Y C -1.099 174.423 175.900 -0.630 0.000 1.106 40 Y CA -1.543 56.232 58.100 -0.541 0.000 1.157 40 Y CB 1.653 39.838 38.460 -0.459 0.000 1.277 40 Y HN 0.391 nan 8.280 nan 0.000 0.490 41 S N 1.624 117.200 115.700 -0.207 0.000 2.689 41 S HA 0.417 4.888 4.470 0.001 0.000 0.274 41 S C -1.662 172.887 174.600 -0.085 0.000 1.176 41 S CA -0.656 57.463 58.200 -0.136 0.000 1.014 41 S CB 0.267 63.418 63.200 -0.082 0.000 1.071 41 S HN 0.534 nan 8.310 nan 0.000 0.478 42 F N 2.811 122.802 119.950 0.068 0.000 2.411 42 F HA 0.516 5.044 4.527 0.001 0.000 0.355 42 F C 0.373 176.228 175.800 0.091 0.000 1.117 42 F CA -0.505 57.542 58.000 0.078 0.000 1.139 42 F CB 0.657 39.692 39.000 0.059 0.000 1.120 42 F HN 0.396 nan 8.300 nan 0.000 0.493 43 I N 3.436 124.165 120.570 0.265 0.000 2.464 43 I HA 0.147 4.317 4.170 0.001 0.000 0.277 43 I C -0.644 175.604 176.117 0.218 0.000 1.040 43 I CA -0.450 60.964 61.300 0.190 0.000 1.153 43 I CB 1.055 39.123 38.000 0.113 0.000 1.274 43 I HN 0.404 nan 8.210 nan 0.000 0.469 44 D N 5.517 126.040 120.400 0.206 0.000 2.639 44 D HA 0.041 4.682 4.640 0.001 0.000 0.233 44 D C -0.234 176.146 176.300 0.133 0.000 1.161 44 D CA -0.225 53.888 54.000 0.188 0.000 1.003 44 D CB 0.310 41.217 40.800 0.178 0.000 1.034 44 D HN 0.312 nan 8.370 nan 0.000 0.514 45 D N 1.958 122.438 120.400 0.133 0.000 2.343 45 D HA 0.005 4.646 4.640 0.001 0.000 0.255 45 D C 1.009 177.381 176.300 0.119 0.000 1.187 45 D CA -0.194 53.871 54.000 0.107 0.000 0.875 45 D CB 1.034 41.883 40.800 0.082 0.000 1.136 45 D HN 0.054 nan 8.370 nan 0.000 0.469 46 K N 2.900 123.350 120.400 0.084 0.000 2.362 46 K HA -0.024 4.296 4.320 0.001 0.000 0.200 46 K C 0.647 177.288 176.600 0.067 0.000 1.046 46 K CA 0.430 56.758 56.287 0.067 0.000 0.952 46 K CB 0.093 32.621 32.500 0.047 0.000 0.753 46 K HN 0.453 nan 8.250 nan 0.000 0.466 47 N N 0.719 119.468 118.700 0.081 0.000 2.314 47 N HA -0.053 4.687 4.740 0.001 0.000 0.200 47 N C -0.316 175.274 175.510 0.132 0.000 1.135 47 N CA 0.165 53.261 53.050 0.078 0.000 0.835 47 N CB 0.115 38.639 38.487 0.061 0.000 0.989 47 N HN 0.211 nan 8.380 nan 0.000 0.478 48 H N 0.954 120.034 119.070 0.015 0.000 2.492 48 H HA 0.225 4.781 4.556 0.001 0.000 0.345 48 H C 1.071 176.402 175.328 0.006 0.000 1.136 48 H CA -0.832 55.224 56.048 0.013 0.000 1.202 48 H CB 0.914 30.689 29.762 0.022 0.000 1.524 48 H HN -0.030 nan 8.280 nan 0.000 0.506 49 N N 2.913 121.374 118.700 -0.400 0.000 2.571 49 N HA -0.039 4.702 4.740 0.001 0.000 0.189 49 N C -0.579 174.781 175.510 -0.250 0.000 1.154 49 N CA 0.517 53.407 53.050 -0.268 0.000 0.907 49 N CB 0.266 38.611 38.487 -0.236 0.000 0.977 49 N HN 0.444 nan 8.380 nan 0.000 0.449 50 K N -0.471 119.757 120.400 -0.286 0.000 2.556 50 K HA 0.321 4.641 4.320 0.001 0.000 0.274 50 K C -0.894 175.729 176.600 0.038 0.000 0.966 50 K CA -0.780 55.428 56.287 -0.132 0.000 0.865 50 K CB 2.329 34.732 32.500 -0.162 0.000 1.444 50 K HN -0.108 nan 8.250 nan 0.000 0.433 51 K N 1.582 121.980 120.400 -0.003 0.000 2.202 51 K HA 0.404 4.724 4.320 0.001 0.000 0.264 51 K C -0.383 176.344 176.600 0.211 0.000 1.010 51 K CA -0.298 56.076 56.287 0.145 0.000 0.940 51 K CB 0.525 33.133 32.500 0.179 0.000 0.983 51 K HN 0.281 nan 8.250 nan 0.000 0.475 52 L N 2.435 123.878 121.223 0.366 0.000 2.354 52 L HA 0.546 4.887 4.340 0.001 0.000 0.264 52 L C -1.172 175.926 176.870 0.380 0.000 1.008 52 L CA -1.349 53.702 54.840 0.351 0.000 0.819 52 L CB 1.655 43.837 42.059 0.205 0.000 1.339 52 L HN 0.434 nan 8.230 nan 0.000 0.420 53 L N 2.091 123.460 121.223 0.244 0.000 2.409 53 L HA 0.593 4.933 4.340 0.001 0.000 0.272 53 L C -1.135 175.698 176.870 -0.062 0.000 0.980 53 L CA -0.322 54.428 54.840 -0.151 0.000 0.826 53 L CB 2.051 43.811 42.059 -0.499 0.000 1.268 53 L HN 0.233 nan 8.230 nan 0.000 0.407 54 V N 6.664 126.521 119.914 -0.094 0.000 2.347 54 V HA 0.488 4.609 4.120 0.001 0.000 0.280 54 V C 0.020 176.101 176.094 -0.022 0.000 1.021 54 V CA -0.304 61.995 62.300 -0.000 0.000 0.847 54 V CB 1.394 33.242 31.823 0.041 0.000 0.990 54 V HN 0.600 nan 8.190 nan 0.000 0.444 55 I N 5.937 126.522 120.570 0.025 0.000 2.355 55 I HA 0.499 4.670 4.170 0.001 0.000 0.288 55 I C 0.181 176.355 176.117 0.095 0.000 0.999 55 I CA -0.475 60.838 61.300 0.021 0.000 1.163 55 I CB 1.227 39.224 38.000 -0.005 0.000 1.316 55 I HN 0.434 nan 8.210 nan 0.000 0.454 56 R N 4.267 124.834 120.500 0.112 0.000 2.265 56 R HA 0.343 4.683 4.340 0.001 0.000 0.328 56 R C -0.424 175.922 176.300 0.078 0.000 0.969 56 R CA -0.558 55.608 56.100 0.111 0.000 0.832 56 R CB 1.553 31.950 30.300 0.162 0.000 1.139 56 R HN 0.582 nan 8.270 nan 0.000 0.457 57 T N 0.848 115.432 114.554 0.051 0.000 2.727 57 T HA 0.373 4.723 4.350 0.001 0.000 0.298 57 T C 0.180 174.862 174.700 -0.030 0.000 0.942 57 T CA -0.659 61.502 62.100 0.101 0.000 0.997 57 T CB 1.291 70.275 68.868 0.193 0.000 0.917 57 T HN 0.405 nan 8.240 nan 0.000 0.487 58 K N 1.901 122.317 120.400 0.026 0.000 1.828 58 K HA 0.843 5.163 4.320 0.001 0.000 0.268 58 K C 0.833 177.451 176.600 0.029 0.000 0.973 58 K CA -0.736 55.497 56.287 -0.090 0.000 1.093 58 K CB 0.313 32.747 32.500 -0.109 0.000 2.798 58 K HN 0.851 nan 8.250 nan 0.000 1.015 59 G N 0.364 109.167 108.800 0.004 0.000 2.584 59 G HA2 -0.164 3.796 3.960 0.001 0.000 0.229 59 G HA3 -0.164 3.796 3.960 0.001 0.000 0.229 59 G C -0.644 174.307 174.900 0.086 0.000 1.320 59 G CA -0.174 45.010 45.100 0.139 0.000 0.891 59 G HN 0.896 nan 8.290 nan 0.000 0.573 60 T N -2.260 112.405 114.554 0.186 0.000 3.012 60 T HA 0.623 4.974 4.350 0.001 0.000 0.330 60 T C -0.649 174.157 174.700 0.177 0.000 1.321 60 T CA -0.290 61.842 62.100 0.052 0.000 1.067 60 T CB 1.332 70.183 68.868 -0.028 0.000 1.235 60 T HN 1.159 nan 8.240 nan 0.000 0.479 61 I N 3.364 124.024 120.570 0.151 0.000 2.315 61 I HA 0.574 4.744 4.170 0.001 0.000 0.291 61 I C 1.145 177.418 176.117 0.260 0.000 1.006 61 I CA -0.943 60.530 61.300 0.287 0.000 1.265 61 I CB 1.318 39.590 38.000 0.454 0.000 1.387 61 I HN 0.985 nan 8.210 nan 0.000 0.475 62 A N 4.639 127.615 122.820 0.260 0.000 2.483 62 A HA 0.358 4.678 4.320 0.001 0.000 0.238 62 A C 1.405 179.192 177.584 0.338 0.000 1.070 62 A CA 0.378 52.554 52.037 0.231 0.000 0.770 62 A CB 0.247 19.361 19.000 0.191 0.000 1.008 62 A HN 0.974 nan 8.150 nan 0.000 0.497 63 G N -0.566 108.423 108.800 0.314 0.000 2.404 63 G HA2 0.029 3.989 3.960 0.001 0.000 0.215 63 G HA3 0.029 3.989 3.960 0.001 0.000 0.215 63 G C 0.597 175.668 174.900 0.284 0.000 1.174 63 G CA 0.771 46.118 45.100 0.412 0.000 0.780 63 G HN 0.977 nan 8.290 nan 0.000 0.537 64 Q N -1.624 118.302 119.800 0.210 0.000 2.487 64 Q HA -0.235 4.106 4.340 0.001 0.000 0.279 64 Q C -0.612 175.477 176.000 0.149 0.000 1.228 64 Q CA 0.133 56.022 55.803 0.142 0.000 0.873 64 Q CB -1.941 26.848 28.738 0.084 0.000 1.260 64 Q HN 0.655 nan 8.270 nan 0.000 0.471 65 Y N 1.860 122.186 120.300 0.044 0.000 2.537 65 Y HA 0.274 4.825 4.550 0.001 0.000 0.339 65 Y C 0.385 176.259 175.900 -0.044 0.000 1.066 65 Y CA 0.463 58.561 58.100 -0.002 0.000 1.357 65 Y CB 0.346 38.784 38.460 -0.037 0.000 1.175 65 Y HN 0.237 nan 8.280 nan 0.000 0.525 66 R N 3.476 123.849 120.500 -0.211 0.000 2.664 66 R HA 0.552 4.892 4.340 0.001 0.000 0.266 66 R C -2.344 173.829 176.300 -0.212 0.000 1.046 66 R CA -1.051 54.954 56.100 -0.157 0.000 0.885 66 R CB 0.510 30.793 30.300 -0.028 0.000 1.254 66 R HN 0.350 nan 8.270 nan 0.000 0.465 67 V N 4.301 124.108 119.914 -0.179 0.000 2.421 67 V HA 0.046 4.166 4.120 0.001 0.000 0.271 67 V C 0.332 176.400 176.094 -0.043 0.000 1.031 67 V CA 0.145 62.347 62.300 -0.164 0.000 1.032 67 V CB -0.270 31.527 31.823 -0.043 0.000 1.009 67 V HN 0.822 nan 8.190 nan 0.000 0.477 68 Y N 3.005 123.241 120.300 -0.107 0.000 2.479 68 Y HA 0.356 4.906 4.550 0.001 0.000 0.283 68 Y C 0.997 176.890 175.900 -0.011 0.000 1.109 68 Y CA -0.071 57.976 58.100 -0.088 0.000 1.239 68 Y CB -0.043 38.314 38.460 -0.171 0.000 1.108 68 Y HN 0.535 nan 8.280 nan 0.000 0.548 69 S N 0.378 115.577 115.700 -0.835 0.000 2.521 69 S HA 0.490 4.961 4.470 0.001 0.000 0.295 69 S C -0.807 173.645 174.600 -0.248 0.000 1.098 69 S CA -0.722 57.183 58.200 -0.492 0.000 0.999 69 S CB 2.349 65.187 63.200 -0.603 0.000 1.034 69 S HN 0.406 nan 8.310 nan 0.000 0.483 70 E N 1.884 122.027 120.200 -0.096 0.000 3.132 70 E HA 0.128 4.479 4.350 0.001 0.000 0.241 70 E C -0.694 175.909 176.600 0.005 0.000 1.196 70 E CA -0.208 56.182 56.400 -0.017 0.000 0.869 70 E CB 0.390 30.094 29.700 0.007 0.000 1.387 70 E HN 0.856 nan 8.360 nan 0.000 0.393 71 E N 2.550 122.758 120.200 0.014 0.000 2.122 71 E HA 0.451 4.801 4.350 0.001 0.000 0.288 71 E C 0.199 176.826 176.600 0.046 0.000 1.260 71 E CA -0.488 55.929 56.400 0.029 0.000 1.344 71 E CB 0.554 30.273 29.700 0.032 0.000 1.337 71 E HN 0.509 nan 8.360 nan 0.000 0.484 72 G N 0.450 109.277 108.800 0.045 0.000 2.770 72 G HA2 -0.008 3.953 3.960 0.001 0.000 0.686 72 G HA3 -0.008 3.953 3.960 0.001 0.000 0.686 72 G C 0.431 175.374 174.900 0.071 0.000 1.180 72 G CA -0.517 44.615 45.100 0.053 0.000 0.767 72 G HN 0.479 nan 8.290 nan 0.000 0.646 73 A N 0.835 123.689 122.820 0.057 0.000 2.186 73 A HA -0.037 4.283 4.320 0.001 0.000 0.219 73 A C 1.820 179.487 177.584 0.138 0.000 1.159 73 A CA 2.012 54.090 52.037 0.069 0.000 0.680 73 A CB -0.325 18.686 19.000 0.019 0.000 0.787 73 A HN 0.764 nan 8.150 nan 0.000 0.467 74 N N -1.299 117.486 118.700 0.141 0.000 2.254 74 N HA 0.088 4.829 4.740 0.001 0.000 0.190 74 N C -0.660 175.045 175.510 0.324 0.000 1.107 74 N CA 0.140 53.320 53.050 0.216 0.000 0.869 74 N CB 0.335 38.919 38.487 0.162 0.000 0.983 74 N HN 0.322 nan 8.380 nan 0.000 0.487 75 K N 0.410 120.956 120.400 0.243 0.000 2.535 75 K HA 0.384 4.704 4.320 0.001 0.000 0.251 75 K C -1.460 175.232 176.600 0.152 0.000 0.942 75 K CA -0.439 55.984 56.287 0.227 0.000 0.798 75 K CB 2.610 35.213 32.500 0.171 0.000 1.267 75 K HN -0.191 nan 8.250 nan 0.000 0.434 76 S N 0.685 116.481 115.700 0.160 0.000 2.556 76 S HA 0.790 5.260 4.470 0.001 0.000 0.271 76 S C -1.251 173.527 174.600 0.297 0.000 1.135 76 S CA -0.606 57.695 58.200 0.169 0.000 0.858 76 S CB 1.722 65.040 63.200 0.196 0.000 1.114 76 S HN 0.730 nan 8.310 nan 0.000 0.468 77 G N 1.219 110.064 108.800 0.074 0.000 2.482 77 G HA2 0.687 4.647 3.960 0.001 0.000 0.317 77 G HA3 0.687 4.647 3.960 0.001 0.000 0.317 77 G C -1.872 172.971 174.900 -0.094 0.000 1.241 77 G CA -0.548 44.570 45.100 0.031 0.000 0.967 77 G HN 0.761 nan 8.290 nan 0.000 0.482 78 L N 1.847 123.110 121.223 0.068 0.000 2.406 78 L HA 0.819 5.159 4.340 0.001 0.000 0.272 78 L C 0.139 177.132 176.870 0.204 0.000 0.980 78 L CA -0.609 54.090 54.840 -0.235 0.000 0.831 78 L CB 1.610 43.033 42.059 -1.059 0.000 1.253 78 L HN 0.741 nan 8.230 nan 0.000 0.406 79 A N 5.785 128.692 122.820 0.144 0.000 2.309 79 A HA 0.798 5.119 4.320 0.001 0.000 0.298 79 A C -1.149 176.477 177.584 0.069 0.000 1.165 79 A CA -0.435 51.676 52.037 0.124 0.000 0.821 79 A CB 0.395 19.237 19.000 -0.264 0.000 1.102 79 A HN 0.837 nan 8.150 nan 0.000 0.500 80 W N 1.887 123.152 121.300 -0.059 0.000 3.107 80 W HA 0.556 5.216 4.660 0.001 0.000 0.331 80 W C -3.361 173.172 176.519 0.023 0.000 1.204 80 W CA -2.756 54.549 57.345 -0.066 0.000 1.184 80 W CB 1.137 30.484 29.460 -0.189 0.000 1.421 80 W HN 0.440 nan 8.180 nan 0.000 0.544 81 P HA 0.043 nan 4.420 nan 0.000 0.279 81 P C 0.779 178.036 177.300 -0.072 0.000 1.318 81 P CA 0.232 63.266 63.100 -0.111 0.000 0.819 81 P CB 0.991 32.619 31.700 -0.121 0.000 0.927 82 S N 2.831 118.242 115.700 -0.482 0.000 2.524 82 S HA 0.434 4.905 4.470 0.001 0.000 0.216 82 S C 0.697 175.279 174.600 -0.031 0.000 0.987 82 S CA -0.076 57.899 58.200 -0.376 0.000 0.909 82 S CB 0.068 62.837 63.200 -0.719 0.000 0.781 82 S HN 0.603 nan 8.310 nan 0.000 0.521 83 A N 0.354 123.081 122.820 -0.154 0.000 2.577 83 A HA 0.686 5.006 4.320 0.001 0.000 0.297 83 A C -1.677 175.747 177.584 -0.266 0.000 1.060 83 A CA -0.725 51.278 52.037 -0.058 0.000 0.697 83 A CB 0.653 19.642 19.000 -0.017 0.000 1.281 83 A HN 0.246 nan 8.150 nan 0.000 0.402 84 F N 1.229 121.251 119.950 0.120 0.000 2.520 84 F HA 0.686 5.213 4.527 0.001 0.000 0.322 84 F C 0.462 176.324 175.800 0.104 0.000 1.103 84 F CA -0.199 57.862 58.000 0.102 0.000 0.926 84 F CB 2.583 41.607 39.000 0.040 0.000 1.154 84 F HN 0.483 nan 8.300 nan 0.000 0.453 85 K N 2.072 122.649 120.400 0.294 0.000 2.464 85 K HA 0.783 5.103 4.320 0.001 0.000 0.253 85 K C -1.775 174.932 176.600 0.178 0.000 0.933 85 K CA -0.976 55.441 56.287 0.217 0.000 0.801 85 K CB 3.245 35.827 32.500 0.136 0.000 1.271 85 K HN 0.333 nan 8.250 nan 0.000 0.430 86 V N 2.842 122.877 119.914 0.201 0.000 2.525 86 V HA 0.325 4.445 4.120 0.001 0.000 0.299 86 V C -1.132 175.116 176.094 0.257 0.000 1.034 86 V CA -0.761 61.619 62.300 0.133 0.000 0.863 86 V CB 1.818 33.733 31.823 0.153 0.000 0.999 86 V HN 0.733 nan 8.190 nan 0.000 0.423 87 Q N 4.542 124.478 119.800 0.227 0.000 2.347 87 Q HA 0.771 5.112 4.340 0.001 0.000 0.271 87 Q C -1.740 174.392 176.000 0.220 0.000 1.064 87 Q CA -0.773 55.145 55.803 0.193 0.000 0.800 87 Q CB 3.143 31.949 28.738 0.113 0.000 1.304 87 Q HN 0.547 nan 8.270 nan 0.000 0.438 88 L N 1.648 122.988 121.223 0.195 0.000 2.362 88 L HA 0.567 4.907 4.340 0.001 0.000 0.271 88 L C -0.719 176.227 176.870 0.126 0.000 1.002 88 L CA -0.334 54.623 54.840 0.195 0.000 0.818 88 L CB 2.080 44.279 42.059 0.232 0.000 1.298 88 L HN 0.547 nan 8.230 nan 0.000 0.420 89 Q N 2.518 122.392 119.800 0.123 0.000 2.284 89 Q HA 0.597 4.938 4.340 0.001 0.000 0.269 89 Q C -1.935 174.122 176.000 0.095 0.000 1.026 89 Q CA -0.598 55.258 55.803 0.089 0.000 0.831 89 Q CB 2.121 30.901 28.738 0.070 0.000 1.322 89 Q HN 0.575 nan 8.270 nan 0.000 0.419 90 L N 4.898 126.173 121.223 0.086 0.000 2.289 90 L HA 0.541 4.882 4.340 0.001 0.000 0.285 90 L C -2.162 174.749 176.870 0.070 0.000 1.049 90 L CA -2.018 52.876 54.840 0.091 0.000 0.804 90 L CB 1.316 43.435 42.059 0.100 0.000 1.195 90 L HN 0.508 nan 8.230 nan 0.000 0.428 91 P HA -0.023 nan 4.420 nan 0.000 0.266 91 P C 0.123 177.451 177.300 0.046 0.000 1.195 91 P CA -0.110 63.021 63.100 0.052 0.000 0.768 91 P CB 0.550 32.281 31.700 0.051 0.000 0.838 92 D N 2.048 122.468 120.400 0.035 0.000 2.191 92 D HA -0.217 4.424 4.640 0.001 0.000 0.190 92 D C 1.030 177.347 176.300 0.028 0.000 1.007 92 D CA 1.610 55.627 54.000 0.028 0.000 0.865 92 D CB -0.407 40.405 40.800 0.021 0.000 0.929 92 D HN 0.544 nan 8.370 nan 0.000 0.447 93 N N 1.035 119.753 118.700 0.030 0.000 2.313 93 N HA -0.064 4.677 4.740 0.001 0.000 0.207 93 N C -0.168 175.363 175.510 0.035 0.000 1.141 93 N CA 0.202 53.269 53.050 0.028 0.000 0.830 93 N CB 0.157 38.659 38.487 0.024 0.000 1.008 93 N HN 0.061 nan 8.380 nan 0.000 0.481 94 E N 0.805 121.032 120.200 0.045 0.000 2.229 94 E HA 0.017 4.367 4.350 0.001 0.000 0.283 94 E C 0.771 177.398 176.600 0.044 0.000 1.030 94 E CA -0.251 56.185 56.400 0.060 0.000 0.836 94 E CB 2.789 32.540 29.700 0.085 0.000 1.068 94 E HN -0.026 nan 8.360 nan 0.000 0.401 95 V N 2.919 122.851 119.914 0.030 0.000 2.719 95 V HA 0.003 4.123 4.120 0.001 0.000 0.252 95 V C 0.809 176.896 176.094 -0.013 0.000 1.065 95 V CA 1.320 63.620 62.300 -0.000 0.000 1.086 95 V CB -0.137 31.673 31.823 -0.023 0.000 0.700 95 V HN 0.666 nan 8.190 nan 0.000 0.467 96 A N 0.391 123.218 122.820 0.012 0.000 2.466 96 A HA 0.456 4.776 4.320 0.001 0.000 0.238 96 A C 0.042 177.659 177.584 0.055 0.000 1.074 96 A CA 0.188 52.234 52.037 0.014 0.000 0.774 96 A CB 0.147 19.248 19.000 0.169 0.000 1.015 96 A HN 0.733 nan 8.150 nan 0.000 0.498 97 Q N -0.068 119.766 119.800 0.055 0.000 2.456 97 Q HA 0.530 4.870 4.340 0.001 0.000 0.283 97 Q C -1.213 174.853 176.000 0.110 0.000 1.084 97 Q CA -0.705 55.142 55.803 0.072 0.000 0.801 97 Q CB 2.302 31.064 28.738 0.040 0.000 1.434 97 Q HN 0.704 nan 8.270 nan 0.000 0.419 98 I N 1.220 121.862 120.570 0.120 0.000 2.352 98 I HA 0.034 4.205 4.170 0.001 0.000 0.290 98 I C 0.779 176.985 176.117 0.149 0.000 1.036 98 I CA 0.382 61.780 61.300 0.162 0.000 1.336 98 I CB 1.262 39.369 38.000 0.179 0.000 1.407 98 I HN 0.702 nan 8.210 nan 0.000 0.497 99 S N 3.856 119.627 115.700 0.118 0.000 2.599 99 S HA 0.118 4.589 4.470 0.001 0.000 0.236 99 S C 0.221 174.764 174.600 -0.096 0.000 1.077 99 S CA 0.253 58.480 58.200 0.045 0.000 0.906 99 S CB 0.319 63.549 63.200 0.050 0.000 0.804 99 S HN 0.760 nan 8.310 nan 0.000 0.497 100 D N -1.306 118.995 120.400 -0.166 0.000 2.643 100 D HA 0.527 5.168 4.640 0.001 0.000 0.283 100 D C -1.901 174.145 176.300 -0.424 0.000 1.242 100 D CA -0.362 53.294 54.000 -0.572 0.000 0.863 100 D CB 1.831 42.475 40.800 -0.259 0.000 1.382 100 D HN 0.322 nan 8.370 nan 0.000 0.444 101 Y N -1.460 118.974 120.300 0.223 0.000 2.638 101 Y HA 0.594 5.144 4.550 0.001 0.000 0.334 101 Y C -1.805 174.371 175.900 0.461 0.000 1.182 101 Y CA -1.267 57.048 58.100 0.358 0.000 1.102 101 Y CB 0.997 39.595 38.460 0.230 0.000 1.343 101 Y HN 0.357 nan 8.280 nan 0.000 0.463 102 Y N 2.872 123.537 120.300 0.607 0.000 2.521 102 Y HA 0.615 5.165 4.550 0.001 0.000 0.332 102 Y C -2.991 173.173 175.900 0.440 0.000 1.121 102 Y CA -2.124 56.245 58.100 0.448 0.000 1.037 102 Y CB 2.839 41.439 38.460 0.233 0.000 1.330 102 Y HN 0.509 nan 8.280 nan 0.000 0.452 103 P HA 0.382 nan 4.420 nan 0.000 0.277 103 P C -1.091 176.173 177.300 -0.060 0.000 1.276 103 P CA -0.081 62.527 63.100 -0.821 0.000 0.788 103 P CB 1.590 33.000 31.700 -0.484 0.000 1.114 104 R N -0.935 119.472 120.500 -0.154 0.000 3.045 104 R HA 0.434 4.774 4.340 0.001 0.000 0.245 104 R C -0.166 176.137 176.300 0.005 0.000 1.333 104 R CA -1.012 55.104 56.100 0.027 0.000 1.036 104 R CB 0.400 30.772 30.300 0.121 0.000 1.340 104 R HN 0.389 nan 8.270 nan 0.000 0.488 105 N N 1.363 120.066 118.700 0.005 0.000 2.458 105 N HA 0.101 4.841 4.740 0.001 0.000 0.270 105 N C -0.595 174.932 175.510 0.028 0.000 1.102 105 N CA 0.027 53.081 53.050 0.006 0.000 0.967 105 N CB 1.444 39.922 38.487 -0.015 0.000 1.078 105 N HN 0.505 nan 8.380 nan 0.000 0.471 106 S N 1.406 117.126 115.700 0.034 0.000 2.608 106 S HA 0.533 5.003 4.470 0.001 0.000 0.291 106 S C 0.322 174.943 174.600 0.036 0.000 1.146 106 S CA -0.921 57.307 58.200 0.045 0.000 1.043 106 S CB 1.029 64.263 63.200 0.057 0.000 1.037 106 S HN 0.384 nan 8.310 nan 0.000 0.520 107 I N 2.748 123.340 120.570 0.037 0.000 2.452 107 I HA 0.142 4.313 4.170 0.001 0.000 0.287 107 I C 0.110 176.246 176.117 0.031 0.000 1.079 107 I CA -0.213 61.104 61.300 0.028 0.000 1.387 107 I CB 0.239 38.255 38.000 0.027 0.000 1.404 107 I HN 0.608 nan 8.210 nan 0.000 0.522 108 D N 4.708 125.123 120.400 0.024 0.000 2.329 108 D HA 0.339 4.980 4.640 0.001 0.000 0.246 108 D C 0.329 176.646 176.300 0.030 0.000 1.111 108 D CA 0.105 54.123 54.000 0.030 0.000 0.941 108 D CB 1.631 42.444 40.800 0.021 0.000 1.169 108 D HN 0.591 nan 8.370 nan 0.000 0.441 109 T N -2.629 111.953 114.554 0.046 0.000 2.888 109 T HA 0.747 5.097 4.350 0.001 0.000 0.288 109 T C -0.697 174.051 174.700 0.080 0.000 1.063 109 T CA -0.985 61.147 62.100 0.053 0.000 1.010 109 T CB 2.450 71.352 68.868 0.057 0.000 1.214 109 T HN 0.507 nan 8.240 nan 0.000 0.533 110 K N 0.102 120.559 120.400 0.095 0.000 2.542 110 K HA 0.510 4.831 4.320 0.001 0.000 0.259 110 K C -1.405 175.286 176.600 0.151 0.000 0.932 110 K CA -0.823 55.556 56.287 0.153 0.000 0.820 110 K CB 2.489 35.064 32.500 0.124 0.000 1.345 110 K HN 0.803 nan 8.250 nan 0.000 0.432 111 E N 2.315 122.609 120.200 0.158 0.000 2.216 111 E HA 0.187 4.537 4.350 0.001 0.000 0.279 111 E C -1.669 175.034 176.600 0.172 0.000 0.997 111 E CA -0.786 55.696 56.400 0.138 0.000 0.817 111 E CB 0.973 30.724 29.700 0.085 0.000 1.096 111 E HN 0.557 nan 8.360 nan 0.000 0.393 112 Y N 3.803 124.146 120.300 0.072 0.000 2.352 112 Y HA 0.374 4.925 4.550 0.001 0.000 0.339 112 Y C -1.042 174.901 175.900 0.071 0.000 0.992 112 Y CA -0.667 57.484 58.100 0.085 0.000 1.100 112 Y CB 1.324 39.828 38.460 0.074 0.000 1.192 112 Y HN 0.511 nan 8.280 nan 0.000 0.458 113 N N 3.964 122.531 118.700 -0.221 0.000 2.491 113 N HA 0.313 5.054 4.740 0.001 0.000 0.274 113 N C -1.598 173.866 175.510 -0.076 0.000 1.023 113 N CA -0.607 52.410 53.050 -0.055 0.000 0.902 113 N CB 1.414 39.859 38.487 -0.071 0.000 1.267 113 N HN 0.572 nan 8.380 nan 0.000 0.503 114 S N 1.106 116.903 115.700 0.162 0.000 2.451 114 S HA 0.531 5.002 4.470 0.001 0.000 0.301 114 S C -0.338 174.332 174.600 0.117 0.000 1.116 114 S CA -0.468 57.858 58.200 0.210 0.000 1.093 114 S CB 1.746 65.157 63.200 0.353 0.000 1.017 114 S HN 0.264 nan 8.310 nan 0.000 0.482 115 T N 3.824 118.432 114.554 0.089 0.000 2.848 115 T HA 0.568 4.918 4.350 0.001 0.000 0.285 115 T C -1.197 173.543 174.700 0.065 0.000 0.995 115 T CA -0.521 61.614 62.100 0.060 0.000 0.970 115 T CB 1.217 70.102 68.868 0.028 0.000 0.976 115 T HN 0.671 nan 8.240 nan 0.000 0.441 116 L N 3.428 124.691 121.223 0.067 0.000 2.356 116 L HA 0.809 5.149 4.340 0.001 0.000 0.277 116 L C -0.697 176.226 176.870 0.088 0.000 0.996 116 L CA 0.181 55.073 54.840 0.086 0.000 0.822 116 L CB 1.742 43.864 42.059 0.104 0.000 1.256 116 L HN 0.688 nan 8.230 nan 0.000 0.413 117 T N 4.292 118.902 114.554 0.094 0.000 2.903 117 T HA 0.749 5.100 4.350 0.001 0.000 0.299 117 T C -1.673 173.104 174.700 0.129 0.000 1.093 117 T CA -0.320 61.804 62.100 0.041 0.000 1.002 117 T CB 1.564 70.421 68.868 -0.018 0.000 1.127 117 T HN 0.540 nan 8.240 nan 0.000 0.488 118 Y N -1.352 118.902 120.300 -0.076 0.000 2.521 118 Y HA 0.765 5.316 4.550 0.001 0.000 0.328 118 Y C -0.556 175.240 175.900 -0.173 0.000 1.151 118 Y CA -1.162 56.855 58.100 -0.139 0.000 1.054 118 Y CB 0.844 39.212 38.460 -0.153 0.000 1.338 118 Y HN 0.994 nan 8.280 nan 0.000 0.453 119 G N 1.425 110.115 108.800 -0.182 0.000 2.721 119 G HA2 0.727 4.688 3.960 0.001 0.000 0.296 119 G HA3 0.727 4.688 3.960 0.001 0.000 0.296 119 G C -2.445 172.234 174.900 -0.370 0.000 1.383 119 G CA -1.046 43.916 45.100 -0.230 0.000 0.788 119 G HN 0.486 nan 8.290 nan 0.000 0.500 120 F N 0.650 120.620 119.950 0.034 0.000 2.603 120 F HA 0.648 5.175 4.527 0.000 0.000 0.317 120 F C -0.229 175.582 175.800 0.018 0.000 1.066 120 F CA -0.866 57.156 58.000 0.036 0.000 0.941 120 F CB 2.840 41.864 39.000 0.041 0.000 1.291 120 F HN 0.583 nan 8.300 nan 0.000 0.472 121 N N 0.188 119.045 118.700 0.262 0.000 2.431 121 N HA 0.502 5.243 4.740 0.001 0.000 0.275 121 N C -1.084 174.488 175.510 0.103 0.000 1.091 121 N CA -0.626 52.504 53.050 0.134 0.000 0.922 121 N CB 1.675 40.213 38.487 0.085 0.000 1.666 121 N HN 0.756 nan 8.380 nan 0.000 0.484 122 G N 0.093 108.932 108.800 0.064 0.000 2.613 122 G HA2 0.555 4.515 3.960 0.001 0.000 0.303 122 G HA3 0.555 4.515 3.960 0.001 0.000 0.303 122 G C -0.905 174.014 174.900 0.032 0.000 1.312 122 G CA -0.626 44.498 45.100 0.040 0.000 1.036 122 G HN 0.740 nan 8.290 nan 0.000 0.513 123 N N -1.203 117.510 118.700 0.022 0.000 3.261 123 N HA 0.147 4.887 4.740 0.001 0.000 0.227 123 N C -1.446 174.072 175.510 0.013 0.000 1.338 123 N CA -0.367 52.694 53.050 0.018 0.000 0.833 123 N CB 1.339 39.839 38.487 0.021 0.000 1.606 123 N HN 0.286 nan 8.380 nan 0.000 0.649 124 V N 2.886 122.806 119.914 0.010 0.000 2.368 124 V HA 0.442 4.562 4.120 0.001 0.000 0.266 124 V C 0.446 176.544 176.094 0.007 0.000 1.045 124 V CA 0.078 62.382 62.300 0.007 0.000 0.899 124 V CB 0.784 32.610 31.823 0.005 0.000 1.006 124 V HN 0.624 nan 8.190 nan 0.000 0.470 125 T N 3.379 117.937 114.554 0.007 0.000 2.936 125 T HA 0.864 5.214 4.350 0.001 0.000 0.282 125 T C 0.325 175.027 174.700 0.005 0.000 1.003 125 T CA -0.215 61.889 62.100 0.006 0.000 1.005 125 T CB 1.906 70.778 68.868 0.007 0.000 1.097 125 T HN 0.997 nan 8.240 nan 0.000 0.532 126 G N 0.427 109.229 108.800 0.004 0.000 2.466 126 G HA2 0.574 4.534 3.960 0.001 0.000 0.291 126 G HA3 0.574 4.534 3.960 0.001 0.000 0.291 126 G C -2.275 172.627 174.900 0.003 0.000 1.460 126 G CA -0.851 44.252 45.100 0.004 0.000 0.791 126 G HN 0.823 nan 8.290 nan 0.000 0.505 127 D N -2.073 118.328 120.400 0.003 0.000 2.752 127 D HA 0.491 5.132 4.640 0.001 0.000 0.313 127 D C 0.647 176.948 176.300 0.002 0.000 1.225 127 D CA -0.076 53.926 54.000 0.003 0.000 0.976 127 D CB 0.744 41.545 40.800 0.003 0.000 1.443 127 D HN 0.388 nan 8.370 nan 0.000 0.515 128 D N -0.731 119.670 120.400 0.002 0.000 2.097 128 D HA -0.210 4.430 4.640 0.001 0.000 0.197 128 D C 1.838 178.139 176.300 0.002 0.000 0.984 128 D CA 2.671 56.672 54.000 0.002 0.000 0.826 128 D CB -1.605 39.196 40.800 0.002 0.000 0.973 128 D HN 0.569 nan 8.370 nan 0.000 0.460 129 T N -3.252 111.303 114.554 0.002 0.000 2.822 129 T HA 0.040 4.391 4.350 0.001 0.000 0.270 129 T C 1.898 176.599 174.700 0.002 0.000 1.064 129 T CA 2.102 64.204 62.100 0.002 0.000 1.131 129 T CB -0.616 68.253 68.868 0.002 0.000 0.858 129 T HN 0.627 nan 8.240 nan 0.000 0.483 130 G N 0.717 109.518 108.800 0.002 0.000 2.205 130 G HA2 -0.187 3.774 3.960 0.001 0.000 0.180 130 G HA3 -0.187 3.774 3.960 0.001 0.000 0.180 130 G C -0.027 174.874 174.900 0.002 0.000 1.004 130 G CA -0.001 45.100 45.100 0.002 0.000 0.670 130 G HN 0.827 nan 8.290 nan 0.000 0.496 131 K N 1.467 121.868 120.400 0.002 0.000 2.419 131 K HA 0.358 4.678 4.320 0.001 0.000 0.282 131 K C 0.091 176.693 176.600 0.003 0.000 1.056 131 K CA -0.206 56.082 56.287 0.003 0.000 1.035 131 K CB 0.014 32.516 32.500 0.003 0.000 0.921 131 K HN 0.060 nan 8.250 nan 0.000 0.472 132 I N 4.769 125.340 120.570 0.003 0.000 2.307 132 I HA 0.248 4.418 4.170 0.001 0.000 0.289 132 I C 0.821 176.940 176.117 0.003 0.000 1.021 132 I CA -0.201 61.101 61.300 0.003 0.000 1.224 132 I CB 0.552 38.553 38.000 0.002 0.000 1.376 132 I HN 0.769 nan 8.210 nan 0.000 0.470 133 G N 3.708 112.511 108.800 0.004 0.000 2.552 133 G HA2 0.839 4.799 3.960 0.001 0.000 0.324 133 G HA3 0.839 4.799 3.960 0.001 0.000 0.324 133 G C -0.504 174.399 174.900 0.006 0.000 1.217 133 G CA -0.704 44.399 45.100 0.005 0.000 0.989 133 G HN 0.775 nan 8.290 nan 0.000 0.490 134 G N -1.727 107.078 108.800 0.007 0.000 2.660 134 G HA2 0.658 4.618 3.960 0.001 0.000 0.290 134 G HA3 0.658 4.618 3.960 0.001 0.000 0.290 134 G C -2.280 172.628 174.900 0.012 0.000 1.432 134 G CA -0.512 44.593 45.100 0.008 0.000 0.807 134 G HN 1.199 nan 8.290 nan 0.000 0.485 135 L N -0.476 120.756 121.223 0.015 0.000 2.556 135 L HA 0.823 5.163 4.340 0.001 0.000 0.257 135 L C -1.580 175.308 176.870 0.031 0.000 0.955 135 L CA -0.722 54.132 54.840 0.023 0.000 0.850 135 L CB 2.057 44.132 42.059 0.026 0.000 1.398 135 L HN 0.577 nan 8.230 nan 0.000 0.412 136 I N 2.922 123.517 120.570 0.042 0.000 2.586 136 I HA 0.715 4.886 4.170 0.001 0.000 0.288 136 I C -0.326 175.851 176.117 0.099 0.000 1.147 136 I CA -0.441 60.896 61.300 0.062 0.000 1.047 136 I CB 2.164 40.182 38.000 0.030 0.000 1.244 136 I HN 0.752 nan 8.210 nan 0.000 0.429 137 G N 3.934 112.826 108.800 0.153 0.000 2.719 137 G HA2 0.779 4.739 3.960 0.001 0.000 0.298 137 G HA3 0.779 4.739 3.960 0.001 0.000 0.298 137 G C -1.344 173.687 174.900 0.219 0.000 1.411 137 G CA -0.433 44.762 45.100 0.158 0.000 0.991 137 G HN 0.734 nan 8.290 nan 0.000 0.509 138 A N 1.068 123.982 122.820 0.157 0.000 2.248 138 A HA 0.946 5.266 4.320 0.001 0.000 0.316 138 A C -0.005 177.519 177.584 -0.100 0.000 1.101 138 A CA -0.451 51.541 52.037 -0.074 0.000 0.875 138 A CB 1.261 20.204 19.000 -0.096 0.000 1.207 138 A HN 1.615 nan 8.150 nan 0.000 0.504 139 N N -2.466 116.124 118.700 -0.183 0.000 2.636 139 N HA 0.528 5.268 4.740 0.001 0.000 0.261 139 N C -1.867 173.610 175.510 -0.055 0.000 1.195 139 N CA -0.568 52.431 53.050 -0.085 0.000 0.902 139 N CB 1.607 40.059 38.487 -0.058 0.000 1.627 139 N HN 0.480 nan 8.380 nan 0.000 0.491 140 V N 0.251 120.156 119.914 -0.015 0.000 2.777 140 V HA 0.733 4.853 4.120 0.001 0.000 0.306 140 V C -0.851 175.257 176.094 0.024 0.000 1.112 140 V CA -0.570 61.747 62.300 0.027 0.000 0.917 140 V CB 1.868 33.687 31.823 -0.007 0.000 1.018 140 V HN 0.832 nan 8.190 nan 0.000 0.426 141 S N 4.884 120.610 115.700 0.043 0.000 2.557 141 S HA 0.778 5.249 4.470 0.001 0.000 0.291 141 S C -0.781 173.847 174.600 0.046 0.000 1.116 141 S CA -0.434 57.785 58.200 0.031 0.000 0.992 141 S CB 1.349 64.559 63.200 0.017 0.000 1.028 141 S HN 0.555 nan 8.310 nan 0.000 0.484 142 I N 2.270 122.868 120.570 0.046 0.000 2.466 142 I HA 0.774 4.944 4.170 0.001 0.000 0.289 142 I C 0.290 176.453 176.117 0.077 0.000 1.026 142 I CA -0.501 60.836 61.300 0.062 0.000 1.078 142 I CB 2.184 40.218 38.000 0.058 0.000 1.249 142 I HN 0.753 nan 8.210 nan 0.000 0.429 143 G N 4.346 113.203 108.800 0.095 0.000 2.673 143 G HA2 0.590 4.550 3.960 0.001 0.000 0.292 143 G HA3 0.590 4.550 3.960 0.001 0.000 0.292 143 G C -1.820 173.168 174.900 0.146 0.000 1.450 143 G CA -0.478 44.691 45.100 0.115 0.000 0.837 143 G HN 0.732 nan 8.290 nan 0.000 0.505 144 H N -1.337 117.696 119.070 -0.063 0.000 2.821 144 H HA 0.820 5.376 4.556 0.001 0.000 0.373 144 H C -1.451 173.731 175.328 -0.242 0.000 1.165 144 H CA -0.917 55.016 56.048 -0.192 0.000 1.154 144 H CB 1.847 31.450 29.762 -0.265 0.000 1.765 144 H HN 0.381 nan 8.280 nan 0.000 0.549 145 T N 2.997 117.343 114.554 -0.347 0.000 2.812 145 T HA 0.312 4.663 4.350 0.001 0.000 0.282 145 T C -0.562 173.953 174.700 -0.308 0.000 0.990 145 T CA -0.629 61.284 62.100 -0.311 0.000 0.960 145 T CB 1.264 70.018 68.868 -0.189 0.000 0.948 145 T HN 0.428 nan 8.240 nan 0.000 0.438 146 L N 4.208 125.313 121.223 -0.197 0.000 2.296 146 L HA 0.612 4.952 4.340 0.001 0.000 0.286 146 L C -0.677 176.217 176.870 0.039 0.000 1.023 146 L CA -0.191 54.640 54.840 -0.015 0.000 0.812 146 L CB 0.592 42.732 42.059 0.134 0.000 1.223 146 L HN 0.507 nan 8.230 nan 0.000 0.421 147 K N 5.699 126.155 120.400 0.094 0.000 2.378 147 K HA 0.680 5.000 4.320 0.001 0.000 0.252 147 K C -1.821 174.875 176.600 0.159 0.000 0.931 147 K CA -0.616 55.667 56.287 -0.006 0.000 0.794 147 K CB 2.190 34.671 32.500 -0.032 0.000 1.181 147 K HN 0.563 nan 8.250 nan 0.000 0.425 148 Y N -2.463 117.832 120.300 -0.008 0.000 2.604 148 Y HA 0.457 5.008 4.550 0.001 0.000 0.331 148 Y C -1.145 174.751 175.900 -0.007 0.000 1.158 148 Y CA -1.474 56.627 58.100 0.001 0.000 1.056 148 Y CB 0.446 38.911 38.460 0.009 0.000 1.330 148 Y HN 0.144 nan 8.280 nan 0.000 0.457 149 V N 2.661 122.652 119.914 0.127 0.000 2.539 149 V HA 0.422 4.543 4.120 0.001 0.000 0.292 149 V C -0.627 175.526 176.094 0.099 0.000 1.045 149 V CA -0.691 61.641 62.300 0.053 0.000 0.945 149 V CB 1.449 33.300 31.823 0.047 0.000 0.993 149 V HN 0.799 nan 8.190 nan 0.000 0.464 150 Q N 5.066 124.892 119.800 0.043 0.000 2.347 150 Q HA 0.388 4.728 4.340 0.001 0.000 0.265 150 Q C -2.593 173.413 176.000 0.010 0.000 1.024 150 Q CA -1.634 54.196 55.803 0.044 0.000 0.731 150 Q CB 2.180 30.937 28.738 0.032 0.000 1.245 150 Q HN 0.572 nan 8.270 nan 0.000 0.472 151 P HA 0.066 nan 4.420 nan 0.000 0.275 151 P C -0.248 177.051 177.300 -0.001 0.000 1.228 151 P CA -0.200 62.924 63.100 0.040 0.000 0.786 151 P CB 1.260 33.004 31.700 0.073 0.000 0.927 152 D N 0.336 120.764 120.400 0.047 0.000 2.149 152 D HA -0.047 4.594 4.640 0.001 0.000 0.198 152 D C 0.234 176.441 176.300 -0.155 0.000 0.990 152 D CA 1.582 55.568 54.000 -0.022 0.000 0.839 152 D CB -0.198 40.740 40.800 0.230 0.000 0.948 152 D HN 0.322 nan 8.370 nan 0.000 0.460 153 F N -0.299 119.630 119.950 -0.036 0.000 2.563 153 F HA 0.384 4.911 4.527 0.001 0.000 0.316 153 F C 0.340 176.143 175.800 0.004 0.000 1.076 153 F CA -0.983 57.021 58.000 0.007 0.000 0.921 153 F CB 1.770 40.820 39.000 0.082 0.000 1.209 153 F HN -0.561 nan 8.300 nan 0.000 0.462 154 K N 1.004 121.509 120.400 0.176 0.000 2.159 154 K HA 0.546 4.866 4.320 0.001 0.000 0.266 154 K C -0.958 175.722 176.600 0.133 0.000 0.975 154 K CA -0.679 55.677 56.287 0.116 0.000 0.865 154 K CB 1.735 34.271 32.500 0.061 0.000 1.087 154 K HN 0.528 nan 8.250 nan 0.000 0.446 155 T N 3.841 118.467 114.554 0.120 0.000 2.753 155 T HA 0.429 4.780 4.350 0.001 0.000 0.297 155 T C -0.038 174.726 174.700 0.106 0.000 0.981 155 T CA -0.444 61.736 62.100 0.134 0.000 0.956 155 T CB 0.072 69.054 68.868 0.190 0.000 0.936 155 T HN 0.331 nan 8.240 nan 0.000 0.463 156 I N 3.448 124.065 120.570 0.079 0.000 2.509 156 I HA 0.409 4.579 4.170 0.001 0.000 0.293 156 I C -0.595 175.474 176.117 -0.079 0.000 1.020 156 I CA -1.247 60.060 61.300 0.011 0.000 1.088 156 I CB 2.106 40.098 38.000 -0.012 0.000 1.267 156 I HN 0.374 nan 8.210 nan 0.000 0.430 157 L N 6.583 127.695 121.223 -0.184 0.000 2.281 157 L HA 0.333 4.673 4.340 0.001 0.000 0.285 157 L C 0.039 176.648 176.870 -0.435 0.000 1.074 157 L CA 0.269 54.798 54.840 -0.520 0.000 0.817 157 L CB 0.366 42.150 42.059 -0.458 0.000 1.168 157 L HN 0.495 nan 8.230 nan 0.000 0.434 158 E N 3.042 122.939 120.200 -0.506 0.000 2.354 158 E HA 0.148 4.499 4.350 0.001 0.000 0.269 158 E C -0.095 176.279 176.600 -0.376 0.000 1.036 158 E CA -0.473 55.721 56.400 -0.343 0.000 0.876 158 E CB 0.532 30.065 29.700 -0.278 0.000 1.009 158 E HN 0.651 nan 8.360 nan 0.000 0.416 159 S N 4.573 120.120 115.700 -0.255 0.000 2.887 159 S HA -0.001 4.470 4.470 0.001 0.000 0.337 159 S C -1.634 172.807 174.600 -0.264 0.000 1.209 159 S CA -0.646 57.418 58.200 -0.226 0.000 1.186 159 S CB -0.562 62.554 63.200 -0.141 0.000 0.925 159 S HN 0.388 nan 8.310 nan 0.000 0.522 160 P HA 0.442 nan 4.420 nan 0.000 0.280 160 P C -0.127 177.076 177.300 -0.162 0.000 1.272 160 P CA -0.481 62.412 63.100 -0.344 0.000 0.819 160 P CB 1.260 32.559 31.700 -0.669 0.000 1.122 161 T N -3.432 111.065 114.554 -0.095 0.000 2.669 161 T HA 0.294 4.645 4.350 0.001 0.000 0.283 161 T C 0.564 175.277 174.700 0.022 0.000 1.019 161 T CA -0.459 61.626 62.100 -0.026 0.000 1.039 161 T CB 0.563 69.416 68.868 -0.025 0.000 1.374 161 T HN 0.408 nan 8.240 nan 0.000 0.523 162 D N -0.573 119.848 120.400 0.035 0.000 2.349 162 D HA 0.094 4.734 4.640 0.001 0.000 0.224 162 D C 0.989 177.323 176.300 0.057 0.000 1.029 162 D CA 0.154 54.188 54.000 0.057 0.000 0.879 162 D CB 0.116 40.943 40.800 0.044 0.000 0.906 162 D HN 0.343 nan 8.370 nan 0.000 0.528 163 K N -0.029 120.395 120.400 0.041 0.000 2.474 163 K HA 0.132 4.452 4.320 0.001 0.000 0.204 163 K C 0.635 177.260 176.600 0.041 0.000 1.220 163 K CA 0.295 56.610 56.287 0.046 0.000 0.966 163 K CB 1.425 33.945 32.500 0.034 0.000 1.049 163 K HN 0.391 nan 8.250 nan 0.000 0.554 164 K N -0.146 120.261 120.400 0.011 0.000 2.502 164 K HA 0.600 4.920 4.320 0.001 0.000 0.257 164 K C -1.205 175.341 176.600 -0.090 0.000 0.938 164 K CA -0.832 55.447 56.287 -0.014 0.000 0.819 164 K CB 2.660 35.146 32.500 -0.023 0.000 1.333 164 K HN -0.196 nan 8.250 nan 0.000 0.434 165 V N 0.097 119.940 119.914 -0.117 0.000 3.048 165 V HA 0.851 4.972 4.120 0.001 0.000 0.303 165 V C -1.360 174.545 176.094 -0.315 0.000 1.214 165 V CA 0.235 62.343 62.300 -0.320 0.000 0.984 165 V CB 2.122 33.760 31.823 -0.309 0.000 1.054 165 V HN 1.175 nan 8.190 nan 0.000 0.430 166 G N 3.811 112.248 108.800 -0.605 0.000 2.601 166 G HA2 0.581 4.541 3.960 0.001 0.000 0.291 166 G HA3 0.581 4.541 3.960 0.001 0.000 0.291 166 G C -2.128 172.388 174.900 -0.640 0.000 1.456 166 G CA -0.543 44.334 45.100 -0.371 0.000 0.804 166 G HN 0.716 nan 8.290 nan 0.000 0.499 167 W N 0.595 121.717 121.300 -0.297 0.000 2.936 167 W HA 0.567 5.227 4.660 0.001 0.000 0.338 167 W C -0.416 175.979 176.519 -0.208 0.000 1.121 167 W CA -0.869 56.221 57.345 -0.425 0.000 1.209 167 W CB 2.738 31.530 29.460 -1.113 0.000 1.420 167 W HN 0.686 nan 8.180 nan 0.000 0.516 168 K N 0.430 120.874 120.400 0.074 0.000 2.443 168 K HA 0.652 4.972 4.320 0.001 0.000 0.252 168 K C -1.503 175.164 176.600 0.112 0.000 0.933 168 K CA -0.836 55.511 56.287 0.101 0.000 0.792 168 K CB 2.199 34.731 32.500 0.052 0.000 1.185 168 K HN 0.149 nan 8.250 nan 0.000 0.425 169 V N 5.430 125.424 119.914 0.134 0.000 2.294 169 V HA 0.298 4.418 4.120 0.001 0.000 0.272 169 V C 0.027 176.333 176.094 0.352 0.000 1.027 169 V CA -0.680 61.688 62.300 0.113 0.000 0.823 169 V CB 0.423 32.033 31.823 -0.356 0.000 1.030 169 V HN 0.792 nan 8.190 nan 0.000 0.457 170 I N 1.475 122.228 120.570 0.304 0.000 2.525 170 I HA 0.606 4.776 4.170 0.001 0.000 0.301 170 I C -0.227 175.952 176.117 0.104 0.000 0.992 170 I CA -0.773 60.683 61.300 0.259 0.000 1.162 170 I CB 1.501 39.574 38.000 0.121 0.000 1.332 170 I HN 0.463 nan 8.210 nan 0.000 0.458 171 F N 5.361 125.156 119.950 -0.258 0.000 2.578 171 F HA 0.091 4.619 4.527 0.001 0.000 0.381 171 F C 0.894 176.548 175.800 -0.244 0.000 1.069 171 F CA 0.463 58.055 58.000 -0.681 0.000 1.231 171 F CB 0.460 39.337 39.000 -0.205 0.000 1.086 171 F HN 0.758 nan 8.300 nan 0.000 0.564 172 N N 3.260 121.422 118.700 -0.898 0.000 2.433 172 N HA 0.120 4.860 4.740 0.001 0.000 0.213 172 N C -1.027 174.067 175.510 -0.692 0.000 1.032 172 N CA 0.954 53.697 53.050 -0.512 0.000 1.047 172 N CB 0.068 38.365 38.487 -0.316 0.000 1.293 172 N HN 0.782 nan 8.380 nan 0.000 0.524 173 N N -0.918 117.269 118.700 -0.855 0.000 2.927 173 N HA 0.348 5.089 4.740 0.001 0.000 0.248 173 N C -1.598 173.642 175.510 -0.450 0.000 1.443 173 N CA -0.707 52.016 53.050 -0.546 0.000 0.870 173 N CB 1.560 39.950 38.487 -0.160 0.000 1.444 173 N HN 0.273 nan 8.380 nan 0.000 0.519 174 M N 0.520 120.077 119.600 -0.070 0.000 2.465 174 M HA 0.459 4.939 4.480 0.001 0.000 0.284 174 M C -1.816 174.519 176.300 0.058 0.000 1.212 174 M CA -0.833 54.492 55.300 0.042 0.000 0.910 174 M CB 2.125 34.876 32.600 0.251 0.000 1.725 174 M HN 0.391 nan 8.290 nan 0.000 0.477 175 V N 3.646 123.588 119.914 0.047 0.000 2.530 175 V HA 0.301 4.421 4.120 0.001 0.000 0.282 175 V C -0.044 176.125 176.094 0.125 0.000 1.048 175 V CA -0.491 61.835 62.300 0.044 0.000 0.997 175 V CB 1.097 32.933 31.823 0.022 0.000 0.987 175 V HN 0.762 nan 8.190 nan 0.000 0.477 176 N N 4.110 122.930 118.700 0.200 0.000 2.558 176 N HA 0.208 4.948 4.740 0.001 0.000 0.242 176 N C -0.028 175.627 175.510 0.243 0.000 0.979 176 N CA -0.368 52.818 53.050 0.226 0.000 0.931 176 N CB 0.795 39.455 38.487 0.289 0.000 1.122 176 N HN 0.746 nan 8.380 nan 0.000 0.508 177 Q N 2.801 122.709 119.800 0.180 0.000 2.439 177 Q HA -0.303 4.037 4.340 0.001 0.000 0.325 177 Q C -0.367 175.823 176.000 0.317 0.000 1.372 177 Q CA 0.952 56.873 55.803 0.196 0.000 0.909 177 Q CB -1.696 27.135 28.738 0.155 0.000 1.167 177 Q HN 0.894 nan 8.270 nan 0.000 0.418 178 N N -3.960 114.859 118.700 0.198 0.000 2.965 178 N HA -0.219 4.521 4.740 0.001 0.000 0.232 178 N C -0.653 174.875 175.510 0.029 0.000 0.913 178 N CA 1.197 54.301 53.050 0.090 0.000 0.981 178 N CB -0.629 37.878 38.487 0.034 0.000 1.077 178 N HN 0.501 nan 8.380 nan 0.000 0.589 179 W N 0.573 121.855 121.300 -0.031 0.000 2.578 179 W HA 0.692 5.352 4.660 0.001 0.000 0.364 179 W C 1.193 177.530 176.519 -0.302 0.000 1.144 179 W CA 1.024 58.318 57.345 -0.084 0.000 1.242 179 W CB 0.501 29.988 29.460 0.045 0.000 1.382 179 W HN 0.202 nan 8.180 nan 0.000 0.625 180 G N 0.616 109.230 108.800 -0.311 0.000 2.503 180 G HA2 -0.187 3.773 3.960 0.001 0.000 0.235 180 G HA3 -0.187 3.773 3.960 0.001 0.000 0.235 180 G C -2.451 172.222 174.900 -0.379 0.000 1.179 180 G CA -0.896 43.713 45.100 -0.817 0.000 0.944 180 G HN 0.432 nan 8.290 nan 0.000 0.580 181 P HA 0.599 nan 4.420 nan 0.000 0.271 181 P C -0.868 176.193 177.300 -0.399 0.000 1.233 181 P CA -0.008 62.911 63.100 -0.301 0.000 0.789 181 P CB 0.152 31.770 31.700 -0.137 0.000 0.951 182 Y N -0.143 120.171 120.300 0.023 0.000 2.587 182 Y HA 0.505 5.056 4.550 0.001 0.000 0.337 182 Y C 0.600 176.554 175.900 0.089 0.000 1.065 182 Y CA -0.463 57.655 58.100 0.030 0.000 1.126 182 Y CB 1.385 39.816 38.460 -0.049 0.000 1.279 182 Y HN 0.429 nan 8.280 nan 0.000 0.489 183 D N -1.691 118.896 120.400 0.313 0.000 2.867 183 D HA 0.314 4.955 4.640 0.001 0.000 0.308 183 D C 0.162 176.656 176.300 0.322 0.000 1.202 183 D CA -0.810 53.425 54.000 0.392 0.000 1.035 183 D CB 0.555 41.517 40.800 0.270 0.000 1.427 183 D HN 0.370 nan 8.370 nan 0.000 0.570 184 R N -0.603 120.119 120.500 0.369 0.000 2.316 184 R HA 0.063 4.403 4.340 0.001 0.000 0.202 184 R C -0.127 176.328 176.300 0.259 0.000 1.029 184 R CA 0.827 57.119 56.100 0.320 0.000 1.018 184 R CB -0.056 30.444 30.300 0.334 0.000 0.888 184 R HN 0.416 nan 8.270 nan 0.000 0.471 185 D N -0.336 120.206 120.400 0.238 0.000 2.469 185 D HA 0.077 4.717 4.640 0.001 0.000 0.213 185 D C -0.189 176.275 176.300 0.273 0.000 1.135 185 D CA 0.108 54.237 54.000 0.214 0.000 0.834 185 D CB 0.579 41.472 40.800 0.154 0.000 1.009 185 D HN -0.114 nan 8.370 nan 0.000 0.507 186 S N 0.971 116.848 115.700 0.294 0.000 2.558 186 S HA -0.004 4.467 4.470 0.001 0.000 0.293 186 S C -0.349 174.504 174.600 0.421 0.000 1.292 186 S CA 0.164 58.563 58.200 0.332 0.000 1.063 186 S CB 0.811 64.232 63.200 0.369 0.000 0.831 186 S HN 0.305 nan 8.310 nan 0.000 0.499 187 W N 4.523 125.910 121.300 0.144 0.000 3.405 187 W HA 0.259 4.919 4.660 0.001 0.000 0.329 187 W C -1.457 175.137 176.519 0.124 0.000 1.142 187 W CA -0.595 56.820 57.345 0.118 0.000 1.235 187 W CB 1.269 30.785 29.460 0.094 0.000 1.341 187 W HN 0.583 nan 8.180 nan 0.000 0.481 188 N N 7.526 125.912 118.700 -0.523 0.000 2.392 188 N HA 0.268 5.009 4.740 0.001 0.000 0.283 188 N C -1.433 173.729 175.510 -0.581 0.000 1.003 188 N CA -1.710 51.156 53.050 -0.307 0.000 0.892 188 N CB 2.748 41.179 38.487 -0.093 0.000 1.193 188 N HN 0.125 nan 8.380 nan 0.000 0.487 189 P HA -0.147 nan 4.420 nan 0.000 0.217 189 P C 1.197 178.377 177.300 -0.201 0.000 1.148 189 P CA 1.026 64.081 63.100 -0.075 0.000 0.828 189 P CB 0.646 32.373 31.700 0.045 0.000 0.783 190 V N -1.825 117.920 119.914 -0.283 0.000 2.374 190 V HA -0.104 4.016 4.120 0.001 0.000 0.241 190 V C 2.215 177.921 176.094 -0.647 0.000 1.034 190 V CA 1.539 63.551 62.300 -0.480 0.000 1.037 190 V CB -1.250 30.186 31.823 -0.644 0.000 0.682 190 V HN -0.040 nan 8.190 nan 0.000 0.463 191 Y N 0.374 120.470 120.300 -0.341 0.000 2.462 191 Y HA 0.525 5.076 4.550 0.001 0.000 0.261 191 Y C 1.681 177.267 175.900 -0.523 0.000 1.146 191 Y CA 0.418 58.306 58.100 -0.354 0.000 1.283 191 Y CB -0.035 38.267 38.460 -0.264 0.000 1.090 191 Y HN 0.336 nan 8.280 nan 0.000 0.526 192 G N 1.155 109.453 108.800 -0.837 0.000 2.514 192 G HA2 -0.338 3.623 3.960 0.001 0.000 0.265 192 G HA3 -0.338 3.623 3.960 0.001 0.000 0.265 192 G C -0.399 174.081 174.900 -0.700 0.000 1.150 192 G CA -0.089 44.051 45.100 -1.599 0.000 0.959 192 G HN 0.325 nan 8.290 nan 0.000 0.556 193 N N 1.676 120.273 118.700 -0.171 0.000 2.426 193 N HA 0.358 5.098 4.740 0.001 0.000 0.257 193 N C 0.927 176.436 175.510 -0.003 0.000 1.002 193 N CA 0.024 53.118 53.050 0.074 0.000 0.942 193 N CB 1.067 39.766 38.487 0.354 0.000 1.112 193 N HN 0.625 nan 8.380 nan 0.000 0.499 194 Q N 3.682 123.267 119.800 -0.359 0.000 2.222 194 Q HA 0.131 4.471 4.340 0.001 0.000 0.206 194 Q C 1.649 177.218 176.000 -0.718 0.000 0.877 194 Q CA -0.295 55.188 55.803 -0.534 0.000 0.958 194 Q CB 0.725 28.965 28.738 -0.830 0.000 1.075 194 Q HN 0.625 nan 8.270 nan 0.000 0.483 195 L N -0.069 120.768 121.223 -0.644 0.000 1.997 195 L HA -0.246 4.094 4.340 0.001 0.000 0.227 195 L C 0.786 177.004 176.870 -1.087 0.000 1.087 195 L CA 1.836 56.131 54.840 -0.908 0.000 0.797 195 L CB -0.019 41.325 42.059 -1.192 0.000 0.902 195 L HN 0.319 nan 8.230 nan 0.000 0.441 196 F N -1.521 117.912 119.950 -0.861 0.000 2.708 196 F HA 0.268 4.796 4.527 0.001 0.000 0.300 196 F C 0.766 176.529 175.800 -0.061 0.000 1.118 196 F CA -0.333 57.387 58.000 -0.466 0.000 1.307 196 F CB -0.160 38.484 39.000 -0.592 0.000 0.986 196 F HN 0.022 nan 8.300 nan 0.000 0.522 197 M N 1.615 121.247 119.600 0.052 0.000 2.184 197 M HA 0.080 4.560 4.480 0.001 0.000 0.351 197 M C 1.452 177.708 176.300 -0.073 0.000 1.395 197 M CA 0.192 55.504 55.300 0.020 0.000 1.117 197 M CB 0.933 33.504 32.600 -0.048 0.000 1.708 197 M HN 0.240 nan 8.290 nan 0.000 0.468 198 K N 3.038 123.374 120.400 -0.106 0.000 2.021 198 K HA 0.013 4.333 4.320 0.001 0.000 0.205 198 K C 0.158 176.681 176.600 -0.129 0.000 1.047 198 K CA 1.511 57.744 56.287 -0.091 0.000 0.943 198 K CB 0.217 32.667 32.500 -0.084 0.000 0.725 198 K HN 0.824 nan 8.250 nan 0.000 0.439 199 T N -2.100 112.352 114.554 -0.170 0.000 2.893 199 T HA 0.414 4.764 4.350 0.001 0.000 0.291 199 T C 0.449 175.154 174.700 0.007 0.000 1.028 199 T CA -1.004 61.044 62.100 -0.086 0.000 0.995 199 T CB 2.085 70.948 68.868 -0.008 0.000 1.051 199 T HN 0.113 nan 8.240 nan 0.000 0.470 200 R N 0.768 121.301 120.500 0.056 0.000 2.140 200 R HA 0.182 4.523 4.340 0.001 0.000 0.213 200 R C 0.937 177.554 176.300 0.527 0.000 1.059 200 R CA 0.506 56.732 56.100 0.209 0.000 1.000 200 R CB 0.036 30.270 30.300 -0.109 0.000 0.910 200 R HN 0.563 nan 8.270 nan 0.000 0.455 201 N N 0.119 119.077 118.700 0.431 0.000 2.170 201 N HA 0.061 4.801 4.740 0.001 0.000 0.222 201 N C 0.295 176.041 175.510 0.394 0.000 1.218 201 N CA 0.072 53.398 53.050 0.460 0.000 0.889 201 N CB 1.301 39.950 38.487 0.270 0.000 1.083 201 N HN 0.085 nan 8.380 nan 0.000 0.520 202 G N 0.433 109.485 108.800 0.421 0.000 2.568 202 G HA2 0.031 3.991 3.960 0.001 0.000 0.231 202 G HA3 0.031 3.991 3.960 0.001 0.000 0.231 202 G C 0.602 175.600 174.900 0.165 0.000 1.261 202 G CA -0.021 45.238 45.100 0.264 0.000 0.855 202 G HN 0.086 nan 8.290 nan 0.000 0.576 203 S N 0.641 116.341 115.700 0.000 0.000 2.556 203 S HA 0.069 4.539 4.470 0.001 0.000 0.216 203 S C 1.045 175.594 174.600 -0.086 0.000 0.970 203 S CA -0.011 58.094 58.200 -0.158 0.000 0.912 203 S CB -0.143 62.973 63.200 -0.140 0.000 0.790 203 S HN 0.622 nan 8.310 nan 0.000 0.504 204 M N 1.034 120.648 119.600 0.024 0.000 1.921 204 M HA 0.377 4.858 4.480 0.001 0.000 0.243 204 M C 0.130 176.475 176.300 0.075 0.000 1.280 204 M CA -0.519 54.789 55.300 0.014 0.000 0.988 204 M CB -0.370 32.221 32.600 -0.014 0.000 1.336 204 M HN -0.275 nan 8.290 nan 0.000 0.496 205 K N 0.150 120.566 120.400 0.027 0.000 2.295 205 K HA 0.375 4.696 4.320 0.001 0.000 0.270 205 K C 1.170 177.768 176.600 -0.002 0.000 1.011 205 K CA 0.212 56.531 56.287 0.054 0.000 0.953 205 K CB 0.484 32.995 32.500 0.018 0.000 0.956 205 K HN 0.773 nan 8.250 nan 0.000 0.477 206 A N 2.603 125.475 122.820 0.087 0.000 1.917 206 A HA -0.252 4.068 4.320 0.001 0.000 0.219 206 A C 2.118 179.455 177.584 -0.411 0.000 1.182 206 A CA 2.317 54.208 52.037 -0.242 0.000 0.633 206 A CB -0.756 18.294 19.000 0.083 0.000 0.819 206 A HN 0.841 nan 8.150 nan 0.000 0.448 207 A N -1.141 121.616 122.820 -0.105 0.000 2.178 207 A HA -0.061 4.259 4.320 0.001 0.000 0.218 207 A C 1.220 178.827 177.584 0.038 0.000 1.157 207 A CA 1.663 53.733 52.037 0.056 0.000 0.689 207 A CB -0.276 18.776 19.000 0.086 0.000 0.787 207 A HN 0.430 nan 8.150 nan 0.000 0.465 208 D N -1.647 118.685 120.400 -0.113 0.000 2.431 208 D HA 0.055 4.696 4.640 0.001 0.000 0.213 208 D C 0.633 176.815 176.300 -0.197 0.000 1.130 208 D CA 0.069 54.021 54.000 -0.080 0.000 0.834 208 D CB 0.000 40.770 40.800 -0.051 0.000 0.985 208 D HN 0.384 nan 8.370 nan 0.000 0.504 209 N N -0.045 118.368 118.700 -0.478 0.000 2.279 209 N HA 0.079 4.819 4.740 0.001 0.000 0.226 209 N C -0.839 174.350 175.510 -0.534 0.000 1.126 209 N CA -0.120 52.553 53.050 -0.629 0.000 0.846 209 N CB -0.074 37.681 38.487 -1.220 0.000 1.050 209 N HN -0.102 nan 8.380 nan 0.000 0.502 210 F N 0.122 120.007 119.950 -0.108 0.000 2.397 210 F HA 0.341 4.869 4.527 0.001 0.000 0.331 210 F C 0.530 176.365 175.800 0.057 0.000 1.090 210 F CA -1.401 56.606 58.000 0.011 0.000 1.065 210 F CB 0.848 39.868 39.000 0.034 0.000 1.184 210 F HN -0.117 nan 8.300 nan 0.000 0.499 211 L N 3.002 124.426 121.223 0.335 0.000 2.559 211 L HA -0.034 4.306 4.340 0.001 0.000 0.282 211 L C 0.257 177.248 176.870 0.201 0.000 1.232 211 L CA 0.204 55.182 54.840 0.230 0.000 0.885 211 L CB -0.075 42.147 42.059 0.271 0.000 1.131 211 L HN 0.476 nan 8.230 nan 0.000 0.498 212 D N 6.995 127.457 120.400 0.103 0.000 2.417 212 D HA 0.036 4.676 4.640 0.001 0.000 0.250 212 D C -1.630 174.641 176.300 -0.048 0.000 1.166 212 D CA -1.512 52.519 54.000 0.051 0.000 0.881 212 D CB 1.312 42.132 40.800 0.033 0.000 1.164 212 D HN 0.419 nan 8.370 nan 0.000 0.467 213 P HA -0.156 nan 4.420 nan 0.000 0.219 213 P C 0.605 177.792 177.300 -0.189 0.000 1.146 213 P CA 0.816 63.678 63.100 -0.396 0.000 0.808 213 P CB 0.383 31.838 31.700 -0.409 0.000 0.779 214 N N 0.082 118.730 118.700 -0.086 0.000 2.512 214 N HA -0.050 4.690 4.740 0.001 0.000 0.183 214 N C 1.196 176.698 175.510 -0.014 0.000 1.073 214 N CA 0.799 53.825 53.050 -0.039 0.000 0.911 214 N CB -0.205 38.271 38.487 -0.018 0.000 0.964 214 N HN 0.358 nan 8.380 nan 0.000 0.447 215 K N -0.088 120.307 120.400 -0.008 0.000 2.397 215 K HA 0.348 4.669 4.320 0.001 0.000 0.202 215 K C 0.014 176.643 176.600 0.048 0.000 1.022 215 K CA -0.213 56.090 56.287 0.027 0.000 1.141 215 K CB 0.954 33.478 32.500 0.041 0.000 0.857 215 K HN 0.024 nan 8.250 nan 0.000 0.514 216 A N 0.510 123.345 122.820 0.024 0.000 2.486 216 A HA 0.416 4.736 4.320 0.001 0.000 0.289 216 A C -0.553 177.086 177.584 0.092 0.000 1.176 216 A CA -0.614 51.472 52.037 0.082 0.000 0.757 216 A CB 1.245 20.282 19.000 0.063 0.000 1.337 216 A HN 0.030 nan 8.150 nan 0.000 0.423 217 S N 0.134 115.956 115.700 0.202 0.000 2.575 217 S HA 0.073 4.543 4.470 0.001 0.000 0.295 217 S C 1.230 175.925 174.600 0.159 0.000 1.267 217 S CA 0.376 58.722 58.200 0.243 0.000 1.074 217 S CB 0.011 63.503 63.200 0.488 0.000 0.829 217 S HN 0.733 nan 8.310 nan 0.000 0.497 218 S N 4.653 120.410 115.700 0.095 0.000 2.419 218 S HA -0.106 4.365 4.470 0.001 0.000 0.235 218 S C 1.640 176.272 174.600 0.053 0.000 1.019 218 S CA 1.027 59.252 58.200 0.042 0.000 0.982 218 S CB -0.351 62.861 63.200 0.019 0.000 0.789 218 S HN 0.687 nan 8.310 nan 0.000 0.490 219 L N 1.294 122.552 121.223 0.059 0.000 2.131 219 L HA -0.019 4.322 4.340 0.001 0.000 0.210 219 L C 2.008 179.033 176.870 0.258 0.000 1.092 219 L CA 1.208 56.046 54.840 -0.003 0.000 0.759 219 L CB -0.760 41.047 42.059 -0.421 0.000 0.903 219 L HN 0.316 nan 8.230 nan 0.000 0.435 220 L N -1.459 119.966 121.223 0.336 0.000 2.042 220 L HA -0.250 4.091 4.340 0.001 0.000 0.210 220 L C 2.389 179.423 176.870 0.272 0.000 1.076 220 L CA 1.675 56.750 54.840 0.392 0.000 0.749 220 L CB -0.574 41.616 42.059 0.218 0.000 0.893 220 L HN 0.480 nan 8.230 nan 0.000 0.432 221 S N -2.674 113.093 115.700 0.111 0.000 2.783 221 S HA 0.021 4.492 4.470 0.001 0.000 0.205 221 S C 1.931 176.596 174.600 0.109 0.000 0.910 221 S CA 0.361 58.618 58.200 0.096 0.000 0.861 221 S CB -0.089 63.092 63.200 -0.032 0.000 0.830 221 S HN 0.125 nan 8.310 nan 0.000 0.630 222 S N 1.371 117.105 115.700 0.057 0.000 2.400 222 S HA 0.390 4.860 4.470 0.001 0.000 0.232 222 S C 1.159 175.791 174.600 0.053 0.000 1.025 222 S CA 0.939 59.164 58.200 0.042 0.000 0.993 222 S CB -1.019 62.184 63.200 0.005 0.000 0.808 222 S HN 1.330 nan 8.310 nan 0.000 0.478 223 G N 0.349 109.187 108.800 0.063 0.000 2.462 223 G HA2 0.049 4.010 3.960 0.001 0.000 0.685 223 G HA3 0.049 4.010 3.960 0.001 0.000 0.685 223 G C -1.141 173.665 174.900 -0.156 0.000 1.295 223 G CA -0.690 44.421 45.100 0.019 0.000 0.941 223 G HN 0.282 nan 8.290 nan 0.000 0.554 224 F N 0.847 120.446 119.950 -0.584 0.000 2.469 224 F HA 0.773 5.301 4.527 0.001 0.000 0.332 224 F C 0.200 175.763 175.800 -0.394 0.000 1.103 224 F CA -0.761 56.835 58.000 -0.673 0.000 0.979 224 F CB 2.384 40.592 39.000 -1.320 0.000 1.137 224 F HN 0.489 nan 8.300 nan 0.000 0.463 225 S N 7.412 122.406 115.700 -1.176 0.000 2.474 225 S HA 0.400 4.870 4.470 0.001 0.000 0.320 225 S C -2.576 171.153 174.600 -1.451 0.000 1.067 225 S CA -1.143 56.486 58.200 -0.952 0.000 1.127 225 S CB 0.701 63.585 63.200 -0.527 0.000 0.971 225 S HN 0.404 nan 8.310 nan 0.000 0.472 226 P HA 0.172 nan 4.420 nan 0.000 0.268 226 P C -0.368 176.277 177.300 -1.092 0.000 1.208 226 P CA 0.091 62.391 63.100 -1.334 0.000 0.777 226 P CB 0.394 31.614 31.700 -0.801 0.000 0.875 227 D N 1.641 121.203 120.400 -1.396 0.000 3.118 227 D HA 0.224 4.865 4.640 0.001 0.000 0.286 227 D C -1.425 174.482 176.300 -0.655 0.000 1.255 227 D CA -0.210 53.347 54.000 -0.740 0.000 0.748 227 D CB -0.514 40.009 40.800 -0.463 0.000 1.332 227 D HN 0.111 nan 8.370 nan 0.000 0.575 228 F N 0.608 120.309 119.950 -0.415 0.000 2.507 228 F HA 0.835 5.362 4.527 0.001 0.000 0.327 228 F C 0.721 176.324 175.800 -0.329 0.000 1.068 228 F CA -1.298 56.289 58.000 -0.687 0.000 0.965 228 F CB 1.982 40.002 39.000 -1.634 0.000 1.192 228 F HN 0.053 nan 8.300 nan 0.000 0.476 229 A N 1.179 124.044 122.820 0.075 0.000 2.414 229 A HA 0.760 5.081 4.320 0.001 0.000 0.306 229 A C -0.750 177.086 177.584 0.421 0.000 1.054 229 A CA -0.640 51.529 52.037 0.220 0.000 0.724 229 A CB 1.780 20.910 19.000 0.216 0.000 1.267 229 A HN 0.744 nan 8.150 nan 0.000 0.418 230 T N -0.526 114.246 114.554 0.363 0.000 2.952 230 T HA 0.610 4.961 4.350 0.001 0.000 0.305 230 T C -0.748 174.094 174.700 0.237 0.000 1.064 230 T CA -0.061 62.282 62.100 0.405 0.000 1.008 230 T CB 0.870 70.020 68.868 0.470 0.000 1.078 230 T HN 1.982 nan 8.240 nan 0.000 0.459 231 V N 3.258 123.287 119.914 0.191 0.000 2.435 231 V HA 0.805 4.926 4.120 0.001 0.000 0.290 231 V C -0.625 175.564 176.094 0.158 0.000 1.030 231 V CA -0.868 61.514 62.300 0.137 0.000 0.881 231 V CB 0.909 32.788 31.823 0.093 0.000 0.983 231 V HN 0.957 nan 8.190 nan 0.000 0.445 232 I N 5.085 125.766 120.570 0.186 0.000 2.433 232 I HA 0.546 4.716 4.170 0.001 0.000 0.292 232 I C 0.429 176.716 176.117 0.284 0.000 1.001 232 I CA -0.375 61.069 61.300 0.240 0.000 1.119 232 I CB 2.379 40.559 38.000 0.299 0.000 1.289 232 I HN 0.928 nan 8.210 nan 0.000 0.438 233 T N 3.169 117.811 114.554 0.146 0.000 2.925 233 T HA 0.788 5.138 4.350 0.001 0.000 0.285 233 T C -0.565 174.007 174.700 -0.214 0.000 1.021 233 T CA -0.760 61.352 62.100 0.021 0.000 1.042 233 T CB 2.192 71.071 68.868 0.019 0.000 1.037 233 T HN 0.467 nan 8.240 nan 0.000 0.481 234 M N 2.327 121.648 119.600 -0.465 0.000 2.322 234 M HA 0.383 4.864 4.480 0.001 0.000 0.286 234 M C -1.651 174.376 176.300 -0.455 0.000 1.111 234 M CA -0.619 54.259 55.300 -0.703 0.000 0.941 234 M CB 2.228 33.745 32.600 -1.804 0.000 1.671 234 M HN 0.781 nan 8.290 nan 0.000 0.470 235 D N 3.109 123.318 120.400 -0.320 0.000 2.390 235 D HA 0.207 4.847 4.640 0.001 0.000 0.249 235 D C 0.449 176.630 176.300 -0.197 0.000 1.144 235 D CA 0.257 54.132 54.000 -0.207 0.000 0.880 235 D CB 1.166 41.879 40.800 -0.144 0.000 1.182 235 D HN 0.773 nan 8.370 nan 0.000 0.451 236 R N 2.554 122.974 120.500 -0.134 0.000 2.189 236 R HA -0.048 4.292 4.340 0.001 0.000 0.223 236 R C 1.411 177.673 176.300 -0.063 0.000 1.092 236 R CA 0.708 56.757 56.100 -0.086 0.000 0.989 236 R CB 0.356 30.630 30.300 -0.044 0.000 0.876 236 R HN 0.329 nan 8.270 nan 0.000 0.457 237 K N 0.362 120.722 120.400 -0.067 0.000 2.393 237 K HA 0.176 4.496 4.320 0.001 0.000 0.193 237 K C 0.440 177.011 176.600 -0.049 0.000 1.026 237 K CA 0.049 56.308 56.287 -0.047 0.000 1.064 237 K CB 0.678 33.153 32.500 -0.041 0.000 0.833 237 K HN 0.042 nan 8.250 nan 0.000 0.521 238 A N 1.475 124.251 122.820 -0.073 0.000 2.567 238 A HA -0.034 4.286 4.320 0.001 0.000 0.240 238 A C 1.536 179.099 177.584 -0.035 0.000 1.053 238 A CA 0.396 52.394 52.037 -0.065 0.000 0.755 238 A CB 0.387 19.324 19.000 -0.105 0.000 0.978 238 A HN 0.211 nan 8.150 nan 0.000 0.507 239 S N 0.887 116.576 115.700 -0.019 0.000 2.370 239 S HA -0.135 4.336 4.470 0.001 0.000 0.226 239 S C 1.174 175.780 174.600 0.010 0.000 1.033 239 S CA 1.878 60.075 58.200 -0.003 0.000 1.011 239 S CB -0.248 62.952 63.200 -0.001 0.000 0.852 239 S HN 0.711 nan 8.310 nan 0.000 0.457 240 K N 1.730 122.141 120.400 0.018 0.000 2.281 240 K HA 0.273 4.593 4.320 0.001 0.000 0.272 240 K C -0.118 176.525 176.600 0.071 0.000 1.048 240 K CA -0.123 56.190 56.287 0.044 0.000 0.898 240 K CB 0.881 33.410 32.500 0.048 0.000 1.128 240 K HN 0.014 nan 8.250 nan 0.000 0.460 241 Q N 2.656 122.516 119.800 0.100 0.000 2.225 241 Q HA 0.119 4.460 4.340 0.001 0.000 0.222 241 Q C -0.694 175.502 176.000 0.327 0.000 0.887 241 Q CA 0.087 56.003 55.803 0.188 0.000 0.958 241 Q CB 0.648 29.477 28.738 0.151 0.000 1.058 241 Q HN 0.558 nan 8.270 nan 0.000 0.459 242 Q N -0.268 119.681 119.800 0.249 0.000 2.337 242 Q HA 0.475 4.815 4.340 0.001 0.000 0.270 242 Q C -0.924 175.214 176.000 0.229 0.000 1.043 242 Q CA -0.067 55.862 55.803 0.209 0.000 0.794 242 Q CB 2.310 31.112 28.738 0.107 0.000 1.281 242 Q HN -0.134 nan 8.270 nan 0.000 0.446 243 T N 1.731 116.423 114.554 0.229 0.000 2.876 243 T HA 0.528 4.878 4.350 0.001 0.000 0.289 243 T C -0.673 174.102 174.700 0.124 0.000 1.014 243 T CA -0.855 61.380 62.100 0.225 0.000 0.986 243 T CB 0.912 70.024 68.868 0.407 0.000 1.021 243 T HN 0.484 nan 8.240 nan 0.000 0.458 244 N N 1.445 120.212 118.700 0.112 0.000 2.443 244 N HA 0.743 5.483 4.740 0.001 0.000 0.295 244 N C -1.181 174.392 175.510 0.105 0.000 1.076 244 N CA -0.696 52.406 53.050 0.088 0.000 0.919 244 N CB 1.795 40.322 38.487 0.067 0.000 1.176 244 N HN 0.502 nan 8.380 nan 0.000 0.487 245 I N 0.931 121.572 120.570 0.119 0.000 2.610 245 I HA 0.252 4.423 4.170 0.001 0.000 0.289 245 I C -1.624 174.598 176.117 0.174 0.000 1.163 245 I CA -0.687 60.699 61.300 0.143 0.000 1.044 245 I CB 1.451 39.538 38.000 0.145 0.000 1.251 245 I HN 0.448 nan 8.210 nan 0.000 0.424 246 D N 7.221 127.707 120.400 0.143 0.000 2.177 246 D HA 0.432 5.073 4.640 0.001 0.000 0.247 246 D C -0.721 175.694 176.300 0.192 0.000 1.063 246 D CA -0.102 53.977 54.000 0.132 0.000 0.867 246 D CB 2.692 43.542 40.800 0.083 0.000 1.168 246 D HN 0.125 nan 8.370 nan 0.000 0.445 247 V N 3.047 123.098 119.914 0.229 0.000 2.487 247 V HA 0.356 4.476 4.120 0.001 0.000 0.298 247 V C -0.132 176.136 176.094 0.290 0.000 1.028 247 V CA -0.767 61.720 62.300 0.313 0.000 0.860 247 V CB 1.560 33.674 31.823 0.484 0.000 0.991 247 V HN 0.333 nan 8.190 nan 0.000 0.427 248 I N 5.032 125.780 120.570 0.297 0.000 2.354 248 I HA 0.439 4.609 4.170 0.001 0.000 0.292 248 I C -0.609 175.750 176.117 0.403 0.000 0.989 248 I CA -0.234 61.236 61.300 0.283 0.000 1.188 248 I CB 1.217 39.324 38.000 0.179 0.000 1.342 248 I HN 0.464 nan 8.210 nan 0.000 0.457 249 Y N 4.753 125.139 120.300 0.144 0.000 2.352 249 Y HA 0.573 5.123 4.550 0.001 0.000 0.339 249 Y C 0.212 176.204 175.900 0.153 0.000 0.992 249 Y CA -0.504 57.700 58.100 0.174 0.000 1.100 249 Y CB 1.650 40.198 38.460 0.147 0.000 1.192 249 Y HN 0.524 nan 8.280 nan 0.000 0.458 250 E N 3.612 123.968 120.200 0.260 0.000 2.383 250 E HA 0.497 4.847 4.350 0.001 0.000 0.275 250 E C -1.672 175.037 176.600 0.180 0.000 0.918 250 E CA -1.141 55.372 56.400 0.188 0.000 0.764 250 E CB 2.182 31.962 29.700 0.132 0.000 1.252 250 E HN 0.676 nan 8.360 nan 0.000 0.449 251 R N 2.756 123.315 120.500 0.099 0.000 2.538 251 R HA 0.449 4.789 4.340 0.001 0.000 0.292 251 R C -1.915 174.349 176.300 -0.060 0.000 1.008 251 R CA -0.565 55.530 56.100 -0.009 0.000 0.896 251 R CB 1.766 32.087 30.300 0.034 0.000 1.187 251 R HN 0.269 nan 8.270 nan 0.000 0.440 252 V N 5.232 125.060 119.914 -0.144 0.000 2.370 252 V HA 0.501 4.621 4.120 0.001 0.000 0.283 252 V C 0.026 175.993 176.094 -0.212 0.000 1.023 252 V CA -0.655 61.567 62.300 -0.130 0.000 0.857 252 V CB 1.465 33.214 31.823 -0.124 0.000 0.985 252 V HN 0.718 nan 8.190 nan 0.000 0.443 253 R N 2.612 123.031 120.500 -0.136 0.000 2.460 253 R HA 0.551 4.892 4.340 0.001 0.000 0.303 253 R C -1.198 174.937 176.300 -0.276 0.000 0.968 253 R CA -0.811 55.182 56.100 -0.178 0.000 0.889 253 R CB 1.707 32.050 30.300 0.071 0.000 1.123 253 R HN 0.628 nan 8.270 nan 0.000 0.455 254 D N 0.237 120.245 120.400 -0.654 0.000 2.387 254 D HA 0.143 4.783 4.640 0.001 0.000 0.255 254 D C -0.882 175.290 176.300 -0.215 0.000 1.081 254 D CA -0.094 53.552 54.000 -0.589 0.000 0.994 254 D CB 1.089 41.331 40.800 -0.929 0.000 1.127 254 D HN 0.303 nan 8.370 nan 0.000 0.513 255 D N 0.299 120.684 120.400 -0.024 0.000 2.462 255 D HA 0.128 4.769 4.640 0.001 0.000 0.245 255 D C -1.660 174.893 176.300 0.422 0.000 1.122 255 D CA -0.569 53.549 54.000 0.196 0.000 0.864 255 D CB 0.048 40.759 40.800 -0.148 0.000 1.098 255 D HN 0.249 nan 8.370 nan 0.000 0.541 256 Y N 3.407 123.986 120.300 0.465 0.000 2.385 256 Y HA 0.354 4.905 4.550 0.001 0.000 0.341 256 Y C -0.461 175.690 175.900 0.418 0.000 0.965 256 Y CA -0.455 57.912 58.100 0.444 0.000 1.180 256 Y CB 0.721 39.467 38.460 0.476 0.000 1.139 256 Y HN 0.261 nan 8.280 nan 0.000 0.502 257 Q N 6.353 126.139 119.800 -0.023 0.000 2.309 257 Q HA 0.576 4.917 4.340 0.001 0.000 0.264 257 Q C -1.432 174.545 176.000 -0.038 0.000 1.008 257 Q CA -1.032 54.831 55.803 0.099 0.000 0.853 257 Q CB 2.872 31.710 28.738 0.167 0.000 1.314 257 Q HN 0.692 nan 8.270 nan 0.000 0.448 258 L N 3.326 124.618 121.223 0.114 0.000 2.356 258 L HA 0.499 4.839 4.340 0.001 0.000 0.277 258 L C -0.734 176.312 176.870 0.293 0.000 0.996 258 L CA -0.816 54.058 54.840 0.057 0.000 0.822 258 L CB 1.343 43.237 42.059 -0.275 0.000 1.256 258 L HN 0.705 nan 8.230 nan 0.000 0.413 259 H N 1.703 120.950 119.070 0.296 0.000 2.806 259 H HA 0.188 4.745 4.556 0.001 0.000 0.367 259 H C -1.735 173.786 175.328 0.320 0.000 1.136 259 H CA -0.856 55.379 56.048 0.313 0.000 1.178 259 H CB 1.716 31.569 29.762 0.151 0.000 1.718 259 H HN 0.742 nan 8.280 nan 0.000 0.540 260 W N 5.965 127.214 121.300 -0.084 0.000 2.345 260 W HA 0.121 4.781 4.660 0.000 0.000 0.308 260 W C -0.059 176.301 176.519 -0.266 0.000 1.273 260 W CA 0.026 57.043 57.345 -0.547 0.000 1.243 260 W CB 1.287 30.223 29.460 -0.873 0.000 1.260 260 W HN 0.840 nan 8.180 nan 0.000 0.509 261 T N 1.168 115.200 114.554 -0.870 0.000 3.272 261 T HA 0.071 4.422 4.350 0.001 0.000 0.250 261 T C 1.000 175.257 174.700 -0.738 0.000 1.082 261 T CA 0.488 62.224 62.100 -0.608 0.000 0.968 261 T CB 0.018 68.576 68.868 -0.517 0.000 1.015 261 T HN 0.589 nan 8.240 nan 0.000 0.563 262 S N -0.272 114.716 115.700 -1.187 0.000 2.261 262 S HA -0.242 4.229 4.470 0.001 0.000 0.247 262 S C 1.395 175.637 174.600 -0.597 0.000 1.195 262 S CA 1.901 59.768 58.200 -0.554 0.000 1.464 262 S CB -2.013 61.065 63.200 -0.205 0.000 1.835 262 S HN 0.965 nan 8.310 nan 0.000 0.598 263 T N -1.198 112.744 114.554 -1.020 0.000 2.964 263 T HA 0.353 4.703 4.350 0.001 0.000 0.250 263 T C 0.064 174.176 174.700 -0.979 0.000 0.982 263 T CA 0.728 62.420 62.100 -0.680 0.000 0.959 263 T CB 0.287 68.905 68.868 -0.416 0.000 1.141 263 T HN 0.740 nan 8.240 nan 0.000 0.494 264 N N -0.941 116.847 118.700 -1.521 0.000 3.116 264 N HA 0.178 4.918 4.740 0.001 0.000 0.244 264 N C -1.920 173.024 175.510 -0.943 0.000 1.485 264 N CA -0.808 51.600 53.050 -1.070 0.000 0.884 264 N CB 0.248 38.478 38.487 -0.428 0.000 1.415 264 N HN 0.298 nan 8.380 nan 0.000 0.524 265 W N 0.450 121.679 121.300 -0.118 0.000 2.261 265 W HA 0.496 5.156 4.660 0.000 0.000 0.323 265 W C 0.720 177.119 176.519 -0.199 0.000 1.243 265 W CA -0.263 57.057 57.345 -0.042 0.000 1.210 265 W CB 0.943 30.461 29.460 0.097 0.000 1.149 265 W HN 0.325 nan 8.180 nan 0.000 0.562 266 K N 1.913 122.246 120.400 -0.112 0.000 2.471 266 K HA 0.581 4.902 4.320 0.001 0.000 0.252 266 K C -0.234 176.254 176.600 -0.188 0.000 0.938 266 K CA -0.622 55.502 56.287 -0.273 0.000 0.796 266 K CB 1.267 33.464 32.500 -0.505 0.000 1.161 266 K HN 0.658 nan 8.250 nan 0.000 0.425 267 G N 1.479 110.216 108.800 -0.106 0.000 2.400 267 G HA2 0.524 4.484 3.960 0.001 0.000 0.333 267 G HA3 0.524 4.484 3.960 0.001 0.000 0.333 267 G C -0.967 173.932 174.900 -0.002 0.000 1.143 267 G CA -0.237 44.777 45.100 -0.143 0.000 0.914 267 G HN 0.456 nan 8.290 nan 0.000 0.480 268 T N 0.291 114.799 114.554 -0.077 0.000 2.893 268 T HA 0.475 4.825 4.350 0.001 0.000 0.293 268 T C -0.837 173.935 174.700 0.120 0.000 1.027 268 T CA -0.583 61.620 62.100 0.172 0.000 0.988 268 T CB 1.770 70.769 68.868 0.220 0.000 1.043 268 T HN 0.564 nan 8.240 nan 0.000 0.461 269 N N 0.781 119.651 118.700 0.284 0.000 2.346 269 N HA 0.515 5.256 4.740 0.001 0.000 0.289 269 N C -1.381 174.259 175.510 0.216 0.000 1.027 269 N CA -0.356 52.915 53.050 0.368 0.000 0.864 269 N CB 1.477 40.277 38.487 0.523 0.000 1.370 269 N HN 0.401 nan 8.380 nan 0.000 0.481 270 T N 2.881 117.522 114.554 0.145 0.000 2.770 270 T HA 0.349 4.699 4.350 0.001 0.000 0.283 270 T C -0.346 174.319 174.700 -0.058 0.000 0.988 270 T CA -0.624 61.481 62.100 0.009 0.000 0.957 270 T CB 0.663 69.492 68.868 -0.066 0.000 0.930 270 T HN 0.327 nan 8.240 nan 0.000 0.443 271 K N 2.291 122.651 120.400 -0.066 0.000 2.237 271 K HA 0.182 4.502 4.320 0.001 0.000 0.270 271 K C -0.102 176.386 176.600 -0.187 0.000 1.015 271 K CA -0.608 55.610 56.287 -0.114 0.000 0.949 271 K CB 0.335 32.800 32.500 -0.060 0.000 0.976 271 K HN 0.558 nan 8.250 nan 0.000 0.472 272 D N 1.697 121.964 120.400 -0.220 0.000 2.692 272 D HA -0.202 4.439 4.640 0.001 0.000 0.233 272 D C 0.784 176.918 176.300 -0.277 0.000 1.172 272 D CA 0.767 54.640 54.000 -0.212 0.000 0.636 272 D CB -0.425 40.290 40.800 -0.143 0.000 1.028 272 D HN 0.489 nan 8.370 nan 0.000 0.419 273 K N -1.001 119.138 120.400 -0.436 0.000 2.026 273 K HA -0.086 4.234 4.320 0.001 0.000 0.208 273 K C 0.590 176.713 176.600 -0.795 0.000 1.048 273 K CA 1.190 57.006 56.287 -0.784 0.000 0.929 273 K CB 0.217 31.900 32.500 -1.362 0.000 0.713 273 K HN 0.419 nan 8.250 nan 0.000 0.439 274 W N -0.034 121.165 121.300 -0.167 0.000 2.882 274 W HA 0.308 4.968 4.660 0.001 0.000 0.345 274 W C -0.792 175.649 176.519 -0.129 0.000 1.125 274 W CA -0.626 56.633 57.345 -0.143 0.000 1.167 274 W CB 1.273 30.634 29.460 -0.166 0.000 1.431 274 W HN -0.309 nan 8.180 nan 0.000 0.543 275 T N 1.907 116.548 114.554 0.145 0.000 3.011 275 T HA 0.204 4.555 4.350 0.001 0.000 0.303 275 T C -1.019 173.717 174.700 0.060 0.000 0.997 275 T CA -0.626 61.511 62.100 0.062 0.000 1.007 275 T CB 1.749 70.632 68.868 0.025 0.000 1.017 275 T HN 0.090 nan 8.240 nan 0.000 0.443 276 D N 3.052 123.479 120.400 0.046 0.000 2.303 276 D HA 0.356 4.997 4.640 0.001 0.000 0.236 276 D C 0.019 176.356 176.300 0.061 0.000 1.068 276 D CA -0.517 53.508 54.000 0.042 0.000 0.830 276 D CB 1.660 42.478 40.800 0.031 0.000 1.109 276 D HN 0.248 nan 8.370 nan 0.000 0.496 277 R N 0.948 121.481 120.500 0.055 0.000 2.480 277 R HA 0.431 4.772 4.340 0.001 0.000 0.306 277 R C -0.693 175.643 176.300 0.061 0.000 0.958 277 R CA -0.660 55.483 56.100 0.071 0.000 0.861 277 R CB 2.173 32.508 30.300 0.058 0.000 1.171 277 R HN 0.225 nan 8.270 nan 0.000 0.445 278 S N 1.495 117.249 115.700 0.090 0.000 2.530 278 S HA 0.311 4.782 4.470 0.001 0.000 0.322 278 S C -0.850 173.792 174.600 0.069 0.000 1.085 278 S CA -0.369 57.861 58.200 0.051 0.000 1.096 278 S CB 1.297 64.514 63.200 0.028 0.000 0.988 278 S HN 0.506 nan 8.310 nan 0.000 0.466 279 S N 3.215 118.932 115.700 0.028 0.000 2.509 279 S HA 0.683 5.153 4.470 0.001 0.000 0.297 279 S C -1.061 173.518 174.600 -0.035 0.000 1.118 279 S CA -0.499 57.719 58.200 0.030 0.000 1.074 279 S CB 1.341 64.557 63.200 0.027 0.000 1.038 279 S HN 0.799 nan 8.310 nan 0.000 0.498 280 E N 1.603 121.770 120.200 -0.056 0.000 2.290 280 E HA 0.403 4.753 4.350 0.001 0.000 0.274 280 E C -1.127 175.315 176.600 -0.263 0.000 0.889 280 E CA -0.537 55.736 56.400 -0.212 0.000 0.760 280 E CB 1.343 30.849 29.700 -0.324 0.000 1.206 280 E HN 0.589 nan 8.360 nan 0.000 0.419 281 R N 3.627 123.950 120.500 -0.295 0.000 2.346 281 R HA 0.455 4.795 4.340 0.001 0.000 0.311 281 R C -1.275 174.816 176.300 -0.348 0.000 0.983 281 R CA -0.349 55.629 56.100 -0.204 0.000 0.880 281 R CB 0.568 30.814 30.300 -0.090 0.000 1.100 281 R HN 0.491 nan 8.270 nan 0.000 0.453 282 Y N 2.239 122.535 120.300 -0.007 0.000 2.446 282 Y HA 0.377 4.927 4.550 0.001 0.000 0.338 282 Y C -0.176 175.698 175.900 -0.043 0.000 1.055 282 Y CA -0.731 57.348 58.100 -0.034 0.000 1.101 282 Y CB 2.065 40.494 38.460 -0.051 0.000 1.221 282 Y HN 0.344 nan 8.280 nan 0.000 0.460 283 K N 3.680 124.134 120.400 0.091 0.000 2.235 283 K HA 0.561 4.881 4.320 0.001 0.000 0.266 283 K C -1.206 175.376 176.600 -0.031 0.000 0.980 283 K CA -0.381 55.923 56.287 0.028 0.000 0.849 283 K CB 1.457 33.963 32.500 0.010 0.000 1.098 283 K HN 0.535 nan 8.250 nan 0.000 0.445 284 I N 2.246 122.780 120.570 -0.060 0.000 2.339 284 I HA 0.106 4.276 4.170 0.001 0.000 0.290 284 I C -0.403 175.611 176.117 -0.172 0.000 0.994 284 I CA -0.481 60.707 61.300 -0.187 0.000 1.191 284 I CB 1.222 39.017 38.000 -0.342 0.000 1.343 284 I HN 0.515 nan 8.210 nan 0.000 0.458 285 D N 6.064 126.349 120.400 -0.193 0.000 2.460 285 D HA 0.162 4.802 4.640 0.001 0.000 0.232 285 D C 0.210 176.373 176.300 -0.229 0.000 1.079 285 D CA -0.480 53.439 54.000 -0.135 0.000 0.864 285 D CB 0.764 41.492 40.800 -0.121 0.000 1.048 285 D HN 0.376 nan 8.370 nan 0.000 0.523 286 W N 2.347 123.649 121.300 0.002 0.000 2.699 286 W HA 0.082 4.742 4.660 0.001 0.000 0.249 286 W C 1.834 178.293 176.519 -0.100 0.000 1.280 286 W CA -0.040 57.306 57.345 0.003 0.000 1.345 286 W CB 0.339 29.859 29.460 0.100 0.000 1.128 286 W HN 0.473 nan 8.180 nan 0.000 0.642 287 E N 0.246 120.493 120.200 0.080 0.000 2.075 287 E HA -0.056 4.294 4.350 0.001 0.000 0.190 287 E C 1.889 178.443 176.600 -0.077 0.000 0.969 287 E CA 0.714 57.127 56.400 0.020 0.000 0.815 287 E CB -0.070 29.648 29.700 0.030 0.000 0.776 287 E HN 0.148 nan 8.360 nan 0.000 0.457 288 K N 0.698 121.015 120.400 -0.138 0.000 2.426 288 K HA 0.018 4.339 4.320 0.001 0.000 0.193 288 K C -0.383 176.014 176.600 -0.339 0.000 1.028 288 K CA 0.232 56.415 56.287 -0.173 0.000 1.047 288 K CB 0.324 32.745 32.500 -0.132 0.000 0.821 288 K HN 0.087 nan 8.250 nan 0.000 0.513 289 E N 1.698 121.530 120.200 -0.615 0.000 2.230 289 E HA -0.207 4.144 4.350 0.001 0.000 0.206 289 E C -0.916 174.956 176.600 -1.213 0.000 1.309 289 E CA 0.670 56.207 56.400 -1.439 0.000 0.697 289 E CB -1.255 27.962 29.700 -0.805 0.000 1.146 289 E HN 0.543 nan 8.360 nan 0.000 0.363 290 E N 0.182 119.872 120.200 -0.849 0.000 2.367 290 E HA 0.681 5.031 4.350 0.001 0.000 0.273 290 E C -0.581 175.891 176.600 -0.214 0.000 0.903 290 E CA -1.057 55.187 56.400 -0.259 0.000 0.764 290 E CB 2.053 31.676 29.700 -0.127 0.000 1.252 290 E HN 0.127 nan 8.360 nan 0.000 0.446 291 M N 2.448 121.824 119.600 -0.374 0.000 2.326 291 M HA 0.430 4.910 4.480 0.001 0.000 0.306 291 M C -1.525 174.671 176.300 -0.174 0.000 1.054 291 M CA -0.115 54.905 55.300 -0.467 0.000 0.922 291 M CB 2.199 34.107 32.600 -1.153 0.000 1.632 291 M HN 0.901 nan 8.290 nan 0.000 0.436 292 T N 0.907 115.447 114.554 -0.023 0.000 2.887 292 T HA 0.778 5.128 4.350 0.001 0.000 0.292 292 T C -0.990 173.789 174.700 0.131 0.000 1.087 292 T CA -0.848 61.295 62.100 0.073 0.000 1.009 292 T CB 1.841 70.727 68.868 0.030 0.000 1.203 292 T HN 0.820 nan 8.240 nan 0.000 0.518 293 N N 0.000 118.751 118.700 0.085 0.000 1.763 293 N HA 0.000 4.740 4.740 0.001 0.000 0.220 293 N CA 0.000 53.020 53.050 -0.051 0.000 0.885 293 N CB 0.000 38.365 38.487 -0.203 0.000 1.341 293 N HN 0.000 nan 8.380 nan 0.000 0.667