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_C 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 0.000 177.588 177.584 0.007 0.000 1.274 1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 D N 0.932 121.335 120.400 0.004 0.000 2.172 2 D HA -0.207 4.434 4.640 0.001 0.000 0.196 2 D C 2.276 178.578 176.300 0.004 0.000 0.999 2 D CA 2.216 56.218 54.000 0.003 0.000 0.856 2 D CB -0.148 40.653 40.800 0.001 0.000 0.934 2 D HN 0.751 nan 8.370 nan 0.000 0.453 3 S N 0.942 116.644 115.700 0.004 0.000 2.382 3 S HA -0.170 4.301 4.470 0.001 0.000 0.228 3 S C 1.453 176.056 174.600 0.005 0.000 1.027 3 S CA 1.090 59.292 58.200 0.004 0.000 0.991 3 S CB -0.180 63.022 63.200 0.004 0.000 0.823 3 S HN 0.132 nan 8.310 nan 0.000 0.469 4 D N 2.079 122.483 120.400 0.007 0.000 2.310 4 D HA 0.009 4.650 4.640 0.001 0.000 0.212 4 D C 1.467 177.771 176.300 0.007 0.000 0.965 4 D CA 1.200 55.204 54.000 0.008 0.000 0.879 4 D CB -0.197 40.608 40.800 0.009 0.000 0.921 4 D HN 0.773 nan 8.370 nan 0.000 0.510 5 I N -2.380 118.194 120.570 0.007 0.000 3.654 5 I HA 0.230 4.401 4.170 0.001 0.000 0.337 5 I C -0.829 175.291 176.117 0.006 0.000 1.568 5 I CA -0.561 60.742 61.300 0.007 0.000 1.115 5 I CB -0.506 37.499 38.000 0.007 0.000 1.300 5 I HN -0.307 nan 8.210 nan 0.000 0.471 6 N N 1.603 120.306 118.700 0.005 0.000 2.710 6 N HA -0.177 4.564 4.740 0.001 0.000 0.249 6 N C -0.608 174.904 175.510 0.004 0.000 1.059 6 N CA 0.841 53.894 53.050 0.005 0.000 0.720 6 N CB -1.249 37.240 38.487 0.005 0.000 0.983 6 N HN 0.600 nan 8.380 nan 0.000 0.544 7 I N -0.048 120.525 120.570 0.004 0.000 2.474 7 I HA 0.169 4.340 4.170 0.001 0.000 0.294 7 I C 0.643 176.761 176.117 0.003 0.000 1.005 7 I CA -1.021 60.282 61.300 0.004 0.000 1.113 7 I CB 1.791 39.794 38.000 0.004 0.000 1.289 7 I HN 0.032 nan 8.210 nan 0.000 0.436 8 K N 4.299 124.701 120.400 0.002 0.000 2.472 8 K HA 0.050 4.371 4.320 0.001 0.000 0.280 8 K C -0.232 176.368 176.600 -0.000 0.000 1.028 8 K CA 0.024 56.312 56.287 0.001 0.000 1.045 8 K CB 0.387 32.888 32.500 0.001 0.000 0.902 8 K HN 0.593 nan 8.250 nan 0.000 0.478 9 T N 3.424 117.977 114.554 -0.001 0.000 2.891 9 T HA 0.030 4.381 4.350 0.001 0.000 0.296 9 T C 1.196 175.893 174.700 -0.006 0.000 1.025 9 T CA 1.137 63.235 62.100 -0.004 0.000 1.149 9 T CB 0.287 69.153 68.868 -0.004 0.000 1.007 9 T HN 0.900 nan 8.240 nan 0.000 0.528 10 G N 3.081 111.876 108.800 -0.008 0.000 2.189 10 G HA2 -0.352 3.608 3.960 0.001 0.000 0.267 10 G HA3 -0.352 3.608 3.960 0.001 0.000 0.267 10 G C 1.167 176.062 174.900 -0.009 0.000 0.975 10 G CA 0.716 45.810 45.100 -0.012 0.000 0.644 10 G HN 0.762 nan 8.290 nan 0.000 0.537 11 T N 0.740 115.292 114.554 -0.004 0.000 2.737 11 T HA -0.104 4.246 4.350 0.001 0.000 0.269 11 T C 2.531 177.231 174.700 -0.000 0.000 1.040 11 T CA 2.775 64.874 62.100 -0.001 0.000 1.142 11 T CB -0.370 68.499 68.868 0.002 0.000 0.861 11 T HN 1.128 nan 8.240 nan 0.000 0.456 12 T N -0.707 113.846 114.554 -0.002 0.000 3.122 12 T HA 0.125 4.476 4.350 0.001 0.000 0.250 12 T C 0.224 174.915 174.700 -0.015 0.000 1.067 12 T CA -0.428 61.672 62.100 -0.001 0.000 0.966 12 T CB -0.023 68.848 68.868 0.005 0.000 1.002 12 T HN 0.081 nan 8.240 nan 0.000 0.542 13 D N 1.321 121.706 120.400 -0.024 0.000 2.344 13 D HA 0.378 5.018 4.640 0.001 0.000 0.244 13 D C 0.131 176.394 176.300 -0.063 0.000 1.134 13 D CA -0.333 53.640 54.000 -0.045 0.000 0.930 13 D CB 1.194 41.970 40.800 -0.039 0.000 1.175 13 D HN 0.321 nan 8.370 nan 0.000 0.437 14 I N -0.137 120.369 120.570 -0.108 0.000 2.428 14 I HA 0.401 4.572 4.170 0.001 0.000 0.296 14 I C 1.412 177.482 176.117 -0.077 0.000 0.985 14 I CA 0.184 61.397 61.300 -0.145 0.000 1.260 14 I CB 1.670 39.479 38.000 -0.318 0.000 1.389 14 I HN 0.653 nan 8.210 nan 0.000 0.484 15 G N 3.160 111.934 108.800 -0.043 0.000 2.797 15 G HA2 -0.212 3.749 3.960 0.001 0.000 0.195 15 G HA3 -0.212 3.749 3.960 0.001 0.000 0.195 15 G C 0.260 175.164 174.900 0.007 0.000 1.026 15 G CA -0.051 45.044 45.100 -0.008 0.000 0.759 15 G HN 0.734 nan 8.290 nan 0.000 0.475 16 S N 1.277 116.978 115.700 0.003 0.000 2.566 16 S HA 0.313 4.783 4.470 0.001 0.000 0.280 16 S C 0.834 175.444 174.600 0.018 0.000 1.343 16 S CA 0.899 59.104 58.200 0.009 0.000 1.036 16 S CB 0.571 63.775 63.200 0.006 0.000 0.866 16 S HN 1.049 nan 8.310 nan 0.000 0.526 17 N N 0.463 119.174 118.700 0.018 0.000 2.714 17 N HA -0.140 4.601 4.740 0.001 0.000 0.252 17 N C -0.885 174.642 175.510 0.029 0.000 1.014 17 N CA 1.436 54.499 53.050 0.021 0.000 0.735 17 N CB -1.615 36.884 38.487 0.020 0.000 0.924 17 N HN 0.834 nan 8.380 nan 0.000 0.540 18 T N -0.166 114.407 114.554 0.032 0.000 2.952 18 T HA 0.280 4.631 4.350 0.001 0.000 0.305 18 T C -0.013 174.713 174.700 0.043 0.000 1.064 18 T CA -0.450 61.676 62.100 0.042 0.000 1.008 18 T CB 2.095 70.995 68.868 0.052 0.000 1.078 18 T HN -0.077 nan 8.240 nan 0.000 0.459 19 T N 2.832 117.414 114.554 0.046 0.000 2.749 19 T HA 0.435 4.786 4.350 0.001 0.000 0.295 19 T C 0.192 174.929 174.700 0.062 0.000 0.936 19 T CA -0.375 61.752 62.100 0.044 0.000 1.060 19 T CB 0.376 69.265 68.868 0.035 0.000 0.904 19 T HN 0.346 nan 8.240 nan 0.000 0.500 20 V N 5.476 125.428 119.914 0.063 0.000 2.427 20 V HA 0.373 4.493 4.120 0.001 0.000 0.286 20 V C 0.166 176.310 176.094 0.084 0.000 1.034 20 V CA -0.911 61.441 62.300 0.088 0.000 0.893 20 V CB 1.332 33.200 31.823 0.076 0.000 0.982 20 V HN 0.620 nan 8.190 nan 0.000 0.452 21 K N 3.809 124.291 120.400 0.136 0.000 2.263 21 K HA 0.500 4.821 4.320 0.001 0.000 0.272 21 K C 0.162 176.839 176.600 0.128 0.000 1.033 21 K CA -0.214 56.147 56.287 0.124 0.000 0.884 21 K CB 1.647 34.218 32.500 0.117 0.000 1.107 21 K HN 0.930 nan 8.250 nan 0.000 0.460 22 T N -1.142 113.363 114.554 -0.083 0.000 2.949 22 T HA 0.875 5.226 4.350 0.001 0.000 0.287 22 T C 0.282 174.528 174.700 -0.757 0.000 1.034 22 T CA -0.982 60.852 62.100 -0.443 0.000 1.018 22 T CB 2.209 70.860 68.868 -0.361 0.000 1.135 22 T HN 0.497 nan 8.240 nan 0.000 0.532 23 G N -0.204 107.680 108.800 -1.526 0.000 2.673 23 G HA2 0.521 4.482 3.960 0.001 0.000 0.292 23 G HA3 0.521 4.482 3.960 0.001 0.000 0.292 23 G C -2.304 172.031 174.900 -0.941 0.000 1.450 23 G CA -0.762 43.536 45.100 -1.338 0.000 0.837 23 G HN 0.862 nan 8.290 nan 0.000 0.505 24 D N -0.625 119.600 120.400 -0.291 0.000 2.646 24 D HA 0.679 5.319 4.640 0.001 0.000 0.245 24 D C -0.967 175.381 176.300 0.079 0.000 1.099 24 D CA -0.397 53.580 54.000 -0.038 0.000 0.849 24 D CB 1.873 42.707 40.800 0.057 0.000 1.448 24 D HN 0.178 nan 8.370 nan 0.000 0.489 25 L N 3.542 124.837 121.223 0.120 0.000 2.441 25 L HA 0.503 4.844 4.340 0.001 0.000 0.270 25 L C -1.075 175.861 176.870 0.109 0.000 0.973 25 L CA -0.911 54.025 54.840 0.160 0.000 0.842 25 L CB 1.589 43.814 42.059 0.276 0.000 1.239 25 L HN 0.286 nan 8.230 nan 0.000 0.406 26 V N 2.428 122.391 119.914 0.082 0.000 2.581 26 V HA 0.823 4.944 4.120 0.001 0.000 0.303 26 V C -0.194 175.929 176.094 0.049 0.000 1.041 26 V CA -0.374 61.946 62.300 0.034 0.000 0.907 26 V CB 2.297 34.163 31.823 0.073 0.000 0.994 26 V HN 0.823 nan 8.190 nan 0.000 0.442 27 T N 3.906 118.468 114.554 0.012 0.000 3.071 27 T HA 0.384 4.735 4.350 0.001 0.000 0.311 27 T C -1.422 173.324 174.700 0.077 0.000 1.042 27 T CA -0.399 61.720 62.100 0.031 0.000 1.028 27 T CB 1.054 69.906 68.868 -0.027 0.000 1.068 27 T HN 0.558 nan 8.240 nan 0.000 0.451 28 Y N 2.844 123.154 120.300 0.018 0.000 2.331 28 Y HA 0.470 5.021 4.550 0.001 0.000 0.338 28 Y C -0.446 175.461 175.900 0.011 0.000 0.976 28 Y CA -0.719 57.407 58.100 0.043 0.000 1.137 28 Y CB 0.941 39.451 38.460 0.083 0.000 1.172 28 Y HN 0.510 nan 8.280 nan 0.000 0.478 29 D N 6.250 126.249 120.400 -0.669 0.000 2.443 29 D HA 0.161 4.802 4.640 0.001 0.000 0.221 29 D C 0.269 176.085 176.300 -0.807 0.000 1.097 29 D CA -0.101 53.587 54.000 -0.521 0.000 0.865 29 D CB 1.123 41.750 40.800 -0.289 0.000 1.034 29 D HN 0.739 nan 8.370 nan 0.000 0.511 30 K N 2.304 122.360 120.400 -0.573 0.000 2.026 30 K HA -0.166 4.155 4.320 0.001 0.000 0.208 30 K C 1.618 178.130 176.600 -0.147 0.000 1.048 30 K CA 0.913 57.030 56.287 -0.285 0.000 0.929 30 K CB 0.193 32.703 32.500 0.016 0.000 0.713 30 K HN 0.468 nan 8.250 nan 0.000 0.439 31 E N 0.879 121.011 120.200 -0.115 0.000 2.118 31 E HA -0.178 4.173 4.350 0.001 0.000 0.195 31 E C 1.239 177.798 176.600 -0.068 0.000 0.992 31 E CA 1.000 57.360 56.400 -0.066 0.000 0.804 31 E CB 0.149 29.818 29.700 -0.052 0.000 0.741 31 E HN 0.278 nan 8.360 nan 0.000 0.458 32 N N -0.601 118.038 118.700 -0.102 0.000 2.280 32 N HA 0.030 4.771 4.740 0.001 0.000 0.192 32 N C 0.511 175.997 175.510 -0.040 0.000 1.109 32 N CA 0.802 53.818 53.050 -0.057 0.000 0.855 32 N CB 1.166 39.631 38.487 -0.037 0.000 0.974 32 N HN 0.230 nan 8.380 nan 0.000 0.482 33 G N 1.818 110.556 108.800 -0.102 0.000 2.338 33 G HA2 -0.285 3.676 3.960 0.001 0.000 0.296 33 G HA3 -0.285 3.676 3.960 0.001 0.000 0.296 33 G C -0.199 174.748 174.900 0.078 0.000 1.040 33 G CA 0.285 45.394 45.100 0.015 0.000 1.004 33 G HN 0.230 nan 8.290 nan 0.000 0.509 34 M N 0.194 119.742 119.600 -0.086 0.000 2.259 34 M HA 0.312 4.793 4.480 0.001 0.000 0.304 34 M C -0.070 176.306 176.300 0.126 0.000 1.019 34 M CA -0.719 54.622 55.300 0.068 0.000 0.922 34 M CB 2.124 34.750 32.600 0.043 0.000 1.600 34 M HN 0.353 nan 8.290 nan 0.000 0.433 35 H N 4.545 123.735 119.070 0.200 0.000 2.640 35 H HA 0.360 4.917 4.556 0.001 0.000 0.297 35 H C -1.234 174.092 175.328 -0.003 0.000 1.073 35 H CA -0.347 55.835 56.048 0.223 0.000 1.305 35 H CB 0.796 30.651 29.762 0.155 0.000 1.404 35 H HN 0.623 nan 8.280 nan 0.000 0.459 36 K N 5.077 125.269 120.400 -0.347 0.000 2.307 36 K HA 0.267 4.588 4.320 0.001 0.000 0.263 36 K C -0.451 175.910 176.600 -0.400 0.000 0.973 36 K CA -0.987 54.978 56.287 -0.537 0.000 0.846 36 K CB 1.963 34.066 32.500 -0.663 0.000 1.100 36 K HN 0.363 nan 8.250 nan 0.000 0.438 37 K N 3.065 123.289 120.400 -0.293 0.000 2.443 37 K HA 0.341 4.662 4.320 0.001 0.000 0.252 37 K C -1.532 175.054 176.600 -0.022 0.000 0.933 37 K CA -0.707 55.484 56.287 -0.159 0.000 0.792 37 K CB 2.049 34.425 32.500 -0.208 0.000 1.185 37 K HN 0.383 nan 8.250 nan 0.000 0.425 38 V N 5.341 125.264 119.914 0.016 0.000 2.417 38 V HA 0.457 4.578 4.120 0.001 0.000 0.291 38 V C -0.754 175.394 176.094 0.089 0.000 1.024 38 V CA -0.876 61.431 62.300 0.012 0.000 0.861 38 V CB 1.180 32.909 31.823 -0.157 0.000 0.985 38 V HN 0.658 nan 8.190 nan 0.000 0.436 39 F N 7.902 127.830 119.950 -0.036 0.000 2.427 39 F HA 0.715 5.243 4.527 0.002 0.000 0.348 39 F C -0.547 175.231 175.800 -0.037 0.000 1.125 39 F CA -0.873 57.081 58.000 -0.077 0.000 0.989 39 F CB 0.888 39.834 39.000 -0.090 0.000 1.165 39 F HN 0.579 nan 8.300 nan 0.000 0.442 40 Y N 1.860 121.732 120.300 -0.713 0.000 2.587 40 Y HA 0.854 5.405 4.550 0.001 0.000 0.337 40 Y C -1.140 174.377 175.900 -0.639 0.000 1.065 40 Y CA -1.508 56.260 58.100 -0.553 0.000 1.126 40 Y CB 1.730 39.930 38.460 -0.434 0.000 1.279 40 Y HN 0.388 nan 8.280 nan 0.000 0.489 41 S N 2.205 117.776 115.700 -0.215 0.000 2.750 41 S HA 0.429 4.900 4.470 0.001 0.000 0.276 41 S C -1.577 172.966 174.600 -0.095 0.000 1.165 41 S CA -0.647 57.474 58.200 -0.132 0.000 1.047 41 S CB 0.153 63.314 63.200 -0.065 0.000 1.056 41 S HN 0.525 nan 8.310 nan 0.000 0.481 42 F N 2.678 122.669 119.950 0.069 0.000 2.410 42 F HA 0.534 5.062 4.527 0.002 0.000 0.348 42 F C 0.451 176.305 175.800 0.089 0.000 1.106 42 F CA -0.602 57.445 58.000 0.078 0.000 1.163 42 F CB 0.650 39.688 39.000 0.062 0.000 1.129 42 F HN 0.381 nan 8.300 nan 0.000 0.516 43 I N 3.095 123.824 120.570 0.265 0.000 2.493 43 I HA 0.147 4.318 4.170 0.001 0.000 0.279 43 I C -0.856 175.394 176.117 0.222 0.000 1.045 43 I CA -0.450 60.963 61.300 0.188 0.000 1.106 43 I CB 1.352 39.418 38.000 0.110 0.000 1.216 43 I HN 0.406 nan 8.210 nan 0.000 0.459 44 D N 5.249 125.774 120.400 0.209 0.000 2.638 44 D HA 0.060 4.701 4.640 0.001 0.000 0.245 44 D C -0.274 176.109 176.300 0.138 0.000 1.176 44 D CA -0.234 53.882 54.000 0.193 0.000 0.996 44 D CB 0.329 41.240 40.800 0.185 0.000 1.012 44 D HN 0.304 nan 8.370 nan 0.000 0.515 45 D N 1.753 122.236 120.400 0.139 0.000 2.339 45 D HA 0.015 4.656 4.640 0.001 0.000 0.256 45 D C 0.898 177.271 176.300 0.121 0.000 1.214 45 D CA -0.223 53.843 54.000 0.111 0.000 0.877 45 D CB 1.002 41.857 40.800 0.091 0.000 1.111 45 D HN 0.010 nan 8.370 nan 0.000 0.478 46 K N 2.935 123.385 120.400 0.084 0.000 2.515 46 K HA -0.019 4.302 4.320 0.001 0.000 0.196 46 K C 0.551 177.189 176.600 0.064 0.000 1.038 46 K CA 0.318 56.645 56.287 0.066 0.000 0.967 46 K CB 0.079 32.608 32.500 0.047 0.000 0.780 46 K HN 0.435 nan 8.250 nan 0.000 0.483 47 N N 0.413 119.162 118.700 0.082 0.000 2.270 47 N HA -0.051 4.690 4.740 0.001 0.000 0.198 47 N C -0.306 175.280 175.510 0.126 0.000 1.117 47 N CA 0.113 53.208 53.050 0.076 0.000 0.845 47 N CB 0.206 38.729 38.487 0.060 0.000 0.980 47 N HN 0.226 nan 8.380 nan 0.000 0.486 48 H N 1.094 120.174 119.070 0.016 0.000 2.472 48 H HA 0.227 4.784 4.556 0.001 0.000 0.338 48 H C 1.181 176.513 175.328 0.006 0.000 1.133 48 H CA -0.725 55.331 56.048 0.013 0.000 1.216 48 H CB 0.910 30.685 29.762 0.022 0.000 1.497 48 H HN -0.028 nan 8.280 nan 0.000 0.500 49 N N 2.929 121.398 118.700 -0.386 0.000 2.550 49 N HA -0.053 4.688 4.740 0.001 0.000 0.186 49 N C -0.518 174.844 175.510 -0.247 0.000 1.110 49 N CA 0.668 53.562 53.050 -0.261 0.000 0.912 49 N CB 0.332 38.683 38.487 -0.227 0.000 0.968 49 N HN 0.455 nan 8.380 nan 0.000 0.448 50 K N -0.563 119.647 120.400 -0.317 0.000 2.533 50 K HA 0.345 4.666 4.320 0.001 0.000 0.272 50 K C -0.843 175.762 176.600 0.007 0.000 0.985 50 K CA -0.795 55.397 56.287 -0.158 0.000 0.876 50 K CB 2.277 34.667 32.500 -0.183 0.000 1.452 50 K HN -0.150 nan 8.250 nan 0.000 0.439 51 K N 1.244 121.634 120.400 -0.017 0.000 2.237 51 K HA 0.372 4.693 4.320 0.001 0.000 0.270 51 K C -0.590 176.127 176.600 0.195 0.000 1.015 51 K CA -0.232 56.128 56.287 0.122 0.000 0.949 51 K CB 0.578 33.141 32.500 0.105 0.000 0.976 51 K HN 0.295 nan 8.250 nan 0.000 0.472 52 L N 3.208 124.648 121.223 0.362 0.000 2.381 52 L HA 0.483 4.823 4.340 0.001 0.000 0.268 52 L C -1.459 175.619 176.870 0.346 0.000 0.997 52 L CA -1.227 53.818 54.840 0.342 0.000 0.818 52 L CB 1.793 43.978 42.059 0.211 0.000 1.310 52 L HN 0.439 nan 8.230 nan 0.000 0.416 53 L N 3.806 125.170 121.223 0.236 0.000 2.406 53 L HA 0.551 4.891 4.340 0.001 0.000 0.272 53 L C -1.141 175.682 176.870 -0.079 0.000 0.980 53 L CA -0.309 54.441 54.840 -0.151 0.000 0.831 53 L CB 1.986 43.741 42.059 -0.506 0.000 1.253 53 L HN 0.213 nan 8.230 nan 0.000 0.406 54 V N 6.742 126.593 119.914 -0.105 0.000 2.350 54 V HA 0.467 4.587 4.120 0.001 0.000 0.276 54 V C 0.110 176.184 176.094 -0.033 0.000 1.028 54 V CA -0.289 62.004 62.300 -0.012 0.000 0.860 54 V CB 1.276 33.120 31.823 0.034 0.000 0.990 54 V HN 0.589 nan 8.190 nan 0.000 0.453 55 I N 5.918 126.495 120.570 0.012 0.000 2.339 55 I HA 0.501 4.672 4.170 0.001 0.000 0.290 55 I C 0.238 176.408 176.117 0.089 0.000 0.994 55 I CA -0.446 60.861 61.300 0.011 0.000 1.191 55 I CB 1.237 39.224 38.000 -0.022 0.000 1.343 55 I HN 0.441 nan 8.210 nan 0.000 0.458 56 R N 4.131 124.700 120.500 0.114 0.000 2.265 56 R HA 0.368 4.709 4.340 0.001 0.000 0.328 56 R C -0.456 175.889 176.300 0.075 0.000 0.969 56 R CA -0.588 55.580 56.100 0.114 0.000 0.832 56 R CB 1.660 32.058 30.300 0.164 0.000 1.139 56 R HN 0.601 nan 8.270 nan 0.000 0.457 57 T N 0.715 115.294 114.554 0.042 0.000 2.728 57 T HA 0.391 4.742 4.350 0.001 0.000 0.296 57 T C 0.159 174.817 174.700 -0.069 0.000 0.940 57 T CA -0.663 61.478 62.100 0.068 0.000 1.013 57 T CB 1.417 70.376 68.868 0.152 0.000 0.912 57 T HN 0.429 nan 8.240 nan 0.000 0.484 58 K N 1.910 122.303 120.400 -0.012 0.000 1.908 58 K HA 0.833 5.153 4.320 0.001 0.000 0.286 58 K C 0.854 177.427 176.600 -0.044 0.000 0.951 58 K CA -0.715 55.493 56.287 -0.130 0.000 0.966 58 K CB 0.240 32.656 32.500 -0.139 0.000 3.230 58 K HN 0.865 nan 8.250 nan 0.000 1.118 59 G N 0.274 109.016 108.800 -0.097 0.000 2.542 59 G HA2 -0.179 3.782 3.960 0.001 0.000 0.235 59 G HA3 -0.179 3.782 3.960 0.001 0.000 0.235 59 G C -0.642 174.259 174.900 0.002 0.000 1.286 59 G CA -0.048 45.020 45.100 -0.053 0.000 0.904 59 G HN 0.732 nan 8.290 nan 0.000 0.577 60 T N -1.008 113.609 114.554 0.105 0.000 3.291 60 T HA 0.533 4.884 4.350 0.001 0.000 0.344 60 T C -0.783 173.999 174.700 0.135 0.000 1.293 60 T CA -0.106 62.003 62.100 0.016 0.000 1.108 60 T CB 0.698 69.540 68.868 -0.045 0.000 1.231 60 T HN 1.087 nan 8.240 nan 0.000 0.474 61 I N 4.352 124.996 120.570 0.123 0.000 2.312 61 I HA 0.544 4.715 4.170 0.001 0.000 0.291 61 I C 1.212 177.464 176.117 0.226 0.000 1.031 61 I CA -0.869 60.586 61.300 0.258 0.000 1.293 61 I CB 1.208 39.471 38.000 0.438 0.000 1.403 61 I HN 0.874 nan 8.210 nan 0.000 0.484 62 A N 4.816 127.775 122.820 0.233 0.000 2.483 62 A HA 0.335 4.656 4.320 0.001 0.000 0.238 62 A C 1.423 179.195 177.584 0.313 0.000 1.070 62 A CA 0.420 52.583 52.037 0.209 0.000 0.770 62 A CB 0.238 19.345 19.000 0.178 0.000 1.008 62 A HN 0.963 nan 8.150 nan 0.000 0.497 63 G N -0.537 108.442 108.800 0.297 0.000 2.414 63 G HA2 0.047 4.008 3.960 0.001 0.000 0.215 63 G HA3 0.047 4.008 3.960 0.001 0.000 0.215 63 G C 0.568 175.631 174.900 0.271 0.000 1.188 63 G CA 0.804 46.139 45.100 0.391 0.000 0.783 63 G HN 1.002 nan 8.290 nan 0.000 0.537 64 Q N -1.782 118.140 119.800 0.204 0.000 2.493 64 Q HA -0.230 4.111 4.340 0.001 0.000 0.278 64 Q C -0.571 175.520 176.000 0.152 0.000 1.216 64 Q CA 0.220 56.107 55.803 0.141 0.000 0.875 64 Q CB -2.163 26.626 28.738 0.084 0.000 1.262 64 Q HN 0.668 nan 8.270 nan 0.000 0.468 65 Y N 1.394 121.721 120.300 0.045 0.000 2.730 65 Y HA 0.207 4.758 4.550 0.001 0.000 0.354 65 Y C 0.193 176.071 175.900 -0.036 0.000 1.139 65 Y CA 0.550 58.650 58.100 -0.000 0.000 1.516 65 Y CB 0.291 38.722 38.460 -0.049 0.000 1.204 65 Y HN 0.061 nan 8.280 nan 0.000 0.520 66 R N 3.503 123.921 120.500 -0.137 0.000 2.740 66 R HA 0.521 4.862 4.340 0.001 0.000 0.273 66 R C -1.587 174.620 176.300 -0.155 0.000 0.998 66 R CA -1.310 54.722 56.100 -0.113 0.000 0.900 66 R CB 1.835 32.120 30.300 -0.026 0.000 1.223 66 R HN 0.335 nan 8.270 nan 0.000 0.466 67 V N 3.784 123.636 119.914 -0.103 0.000 2.405 67 V HA 0.039 4.160 4.120 0.001 0.000 0.264 67 V C 0.174 176.279 176.094 0.018 0.000 1.048 67 V CA 0.187 62.450 62.300 -0.062 0.000 0.966 67 V CB 0.077 31.917 31.823 0.029 0.000 1.015 67 V HN 0.831 nan 8.190 nan 0.000 0.477 68 Y N 3.145 123.403 120.300 -0.071 0.000 2.500 68 Y HA 0.358 4.909 4.550 0.002 0.000 0.284 68 Y C 1.087 176.994 175.900 0.012 0.000 1.118 68 Y CA -0.030 58.032 58.100 -0.064 0.000 1.241 68 Y CB -0.203 38.161 38.460 -0.160 0.000 1.171 68 Y HN 0.526 nan 8.280 nan 0.000 0.540 69 S N 0.360 115.396 115.700 -1.108 0.000 2.568 69 S HA 0.554 5.025 4.470 0.001 0.000 0.302 69 S C -0.584 173.847 174.600 -0.282 0.000 1.082 69 S CA -0.645 57.171 58.200 -0.639 0.000 1.009 69 S CB 2.353 65.084 63.200 -0.782 0.000 1.069 69 S HN 0.411 nan 8.310 nan 0.000 0.500 70 E N 0.761 120.890 120.200 -0.119 0.000 3.191 70 E HA 0.118 4.469 4.350 0.001 0.000 0.303 70 E C -1.037 175.564 176.600 0.002 0.000 1.197 70 E CA -0.279 56.104 56.400 -0.028 0.000 0.901 70 E CB 0.335 30.031 29.700 -0.007 0.000 1.446 70 E HN 0.644 nan 8.360 nan 0.000 0.385 71 E N 1.999 122.208 120.200 0.015 0.000 1.858 71 E HA 0.236 4.587 4.350 0.001 0.000 0.278 71 E C 0.756 177.382 176.600 0.044 0.000 1.172 71 E CA 0.658 57.077 56.400 0.031 0.000 1.127 71 E CB 0.279 30.004 29.700 0.040 0.000 1.084 71 E HN 0.791 nan 8.360 nan 0.000 0.455 72 G N 1.936 110.757 108.800 0.035 0.000 2.513 72 G HA2 -0.176 3.785 3.960 0.001 0.000 0.227 72 G HA3 -0.176 3.785 3.960 0.001 0.000 0.227 72 G C 0.435 175.361 174.900 0.043 0.000 1.176 72 G CA 0.233 45.354 45.100 0.036 0.000 0.967 72 G HN 0.612 nan 8.290 nan 0.000 0.587 73 A N -0.949 121.902 122.820 0.052 0.000 2.340 73 A HA 0.483 4.804 4.320 0.001 0.000 0.213 73 A C 1.340 179.000 177.584 0.127 0.000 1.299 73 A CA 1.211 53.285 52.037 0.062 0.000 0.994 73 A CB 0.252 19.265 19.000 0.021 0.000 1.132 73 A HN 0.579 nan 8.150 nan 0.000 0.519 74 N N -0.414 118.364 118.700 0.130 0.000 2.270 74 N HA 0.139 4.880 4.740 0.001 0.000 0.198 74 N C -0.267 175.433 175.510 0.317 0.000 1.117 74 N CA 0.152 53.324 53.050 0.202 0.000 0.845 74 N CB 0.371 38.926 38.487 0.113 0.000 0.980 74 N HN 0.267 nan 8.380 nan 0.000 0.486 75 K N 0.617 121.167 120.400 0.249 0.000 2.550 75 K HA 0.335 4.656 4.320 0.001 0.000 0.252 75 K C -1.893 174.810 176.600 0.171 0.000 0.943 75 K CA -0.441 55.995 56.287 0.248 0.000 0.806 75 K CB 1.972 34.587 32.500 0.193 0.000 1.289 75 K HN -0.144 nan 8.250 nan 0.000 0.435 76 S N 1.603 117.418 115.700 0.192 0.000 2.550 76 S HA 0.779 5.250 4.470 0.001 0.000 0.270 76 S C -1.334 173.467 174.600 0.335 0.000 1.145 76 S CA -0.471 57.840 58.200 0.185 0.000 0.852 76 S CB 1.623 64.941 63.200 0.197 0.000 1.119 76 S HN 0.751 nan 8.310 nan 0.000 0.465 77 G N 1.369 110.246 108.800 0.128 0.000 2.482 77 G HA2 0.673 4.634 3.960 0.001 0.000 0.317 77 G HA3 0.673 4.634 3.960 0.001 0.000 0.317 77 G C -1.732 173.260 174.900 0.154 0.000 1.241 77 G CA -0.585 44.654 45.100 0.232 0.000 0.967 77 G HN 0.780 nan 8.290 nan 0.000 0.482 78 L N 1.865 123.166 121.223 0.130 0.000 2.341 78 L HA 0.839 5.180 4.340 0.001 0.000 0.278 78 L C 0.233 177.225 176.870 0.202 0.000 1.005 78 L CA -0.647 54.084 54.840 -0.183 0.000 0.818 78 L CB 1.754 43.196 42.059 -1.028 0.000 1.259 78 L HN 0.682 nan 8.230 nan 0.000 0.418 79 A N 6.137 129.013 122.820 0.093 0.000 2.274 79 A HA 0.721 5.042 4.320 0.001 0.000 0.309 79 A C -1.141 176.492 177.584 0.081 0.000 1.226 79 A CA -0.482 51.578 52.037 0.039 0.000 0.853 79 A CB 0.234 19.027 19.000 -0.344 0.000 1.146 79 A HN 0.810 nan 8.150 nan 0.000 0.518 80 W N 2.537 123.823 121.300 -0.023 0.000 3.107 80 W HA 0.575 5.236 4.660 0.002 0.000 0.331 80 W C -3.345 173.212 176.519 0.063 0.000 1.204 80 W CA -2.883 54.464 57.345 0.003 0.000 1.184 80 W CB 1.224 30.661 29.460 -0.039 0.000 1.421 80 W HN 0.425 nan 8.180 nan 0.000 0.544 81 P HA 0.041 nan 4.420 nan 0.000 0.275 81 P C 0.755 177.986 177.300 -0.116 0.000 1.276 81 P CA 0.234 63.256 63.100 -0.130 0.000 0.782 81 P CB 1.125 32.729 31.700 -0.160 0.000 0.851 82 S N 2.881 118.290 115.700 -0.486 0.000 2.517 82 S HA 0.438 4.908 4.470 0.001 0.000 0.214 82 S C 0.705 175.310 174.600 0.010 0.000 0.991 82 S CA -0.064 57.934 58.200 -0.336 0.000 0.906 82 S CB 0.106 62.917 63.200 -0.648 0.000 0.789 82 S HN 0.613 nan 8.310 nan 0.000 0.513 83 A N 0.406 123.120 122.820 -0.177 0.000 2.566 83 A HA 0.697 5.018 4.320 0.001 0.000 0.297 83 A C -1.696 175.696 177.584 -0.321 0.000 1.059 83 A CA -0.708 51.267 52.037 -0.102 0.000 0.691 83 A CB 0.721 19.709 19.000 -0.019 0.000 1.282 83 A HN 0.239 nan 8.150 nan 0.000 0.401 84 F N 1.169 121.168 119.950 0.082 0.000 2.495 84 F HA 0.690 5.218 4.527 0.001 0.000 0.327 84 F C 0.446 176.305 175.800 0.099 0.000 1.103 84 F CA -0.178 57.871 58.000 0.081 0.000 0.949 84 F CB 2.558 41.566 39.000 0.013 0.000 1.142 84 F HN 0.503 nan 8.300 nan 0.000 0.457 85 K N 1.948 122.526 120.400 0.296 0.000 2.469 85 K HA 0.825 5.146 4.320 0.001 0.000 0.254 85 K C -1.783 174.923 176.600 0.176 0.000 0.939 85 K CA -1.007 55.414 56.287 0.223 0.000 0.812 85 K CB 3.241 35.824 32.500 0.138 0.000 1.301 85 K HN 0.323 nan 8.250 nan 0.000 0.433 86 V N 2.584 122.622 119.914 0.207 0.000 2.623 86 V HA 0.335 4.456 4.120 0.001 0.000 0.304 86 V C -1.226 175.015 176.094 0.244 0.000 1.054 86 V CA -0.809 61.563 62.300 0.121 0.000 0.882 86 V CB 1.803 33.741 31.823 0.192 0.000 1.002 86 V HN 0.746 nan 8.190 nan 0.000 0.424 87 Q N 4.674 124.595 119.800 0.203 0.000 2.359 87 Q HA 0.792 5.133 4.340 0.001 0.000 0.274 87 Q C -1.865 174.253 176.000 0.196 0.000 1.074 87 Q CA -0.921 54.984 55.803 0.170 0.000 0.810 87 Q CB 3.148 31.943 28.738 0.096 0.000 1.342 87 Q HN 0.498 nan 8.270 nan 0.000 0.427 88 L N 1.577 122.902 121.223 0.169 0.000 2.365 88 L HA 0.526 4.867 4.340 0.001 0.000 0.273 88 L C -0.714 176.224 176.870 0.113 0.000 1.000 88 L CA -0.250 54.690 54.840 0.167 0.000 0.819 88 L CB 2.077 44.250 42.059 0.191 0.000 1.284 88 L HN 0.594 nan 8.230 nan 0.000 0.418 89 Q N 2.661 122.529 119.800 0.113 0.000 2.271 89 Q HA 0.602 4.943 4.340 0.001 0.000 0.268 89 Q C -1.841 174.214 176.000 0.092 0.000 1.021 89 Q CA -0.554 55.301 55.803 0.085 0.000 0.802 89 Q CB 1.894 30.674 28.738 0.070 0.000 1.282 89 Q HN 0.582 nan 8.270 nan 0.000 0.431 90 L N 5.542 126.816 121.223 0.085 0.000 2.276 90 L HA 0.504 4.845 4.340 0.001 0.000 0.286 90 L C -2.120 174.793 176.870 0.071 0.000 1.061 90 L CA -1.977 52.916 54.840 0.090 0.000 0.807 90 L CB 1.114 43.232 42.059 0.098 0.000 1.177 90 L HN 0.510 nan 8.230 nan 0.000 0.429 91 P HA -0.064 nan 4.420 nan 0.000 0.265 91 P C 0.111 177.439 177.300 0.048 0.000 1.187 91 P CA 0.126 63.258 63.100 0.054 0.000 0.766 91 P CB 0.604 32.336 31.700 0.054 0.000 0.820 92 D N 1.818 122.240 120.400 0.037 0.000 2.271 92 D HA -0.211 4.430 4.640 0.001 0.000 0.207 92 D C 1.378 177.696 176.300 0.029 0.000 0.983 92 D CA 1.093 55.111 54.000 0.030 0.000 0.878 92 D CB -0.224 40.589 40.800 0.022 0.000 0.920 92 D HN 0.246 nan 8.370 nan 0.000 0.479 93 N N 0.347 119.066 118.700 0.032 0.000 2.398 93 N HA -0.067 4.674 4.740 0.001 0.000 0.188 93 N C -0.479 175.052 175.510 0.035 0.000 1.122 93 N CA 0.251 53.319 53.050 0.029 0.000 0.866 93 N CB 0.186 38.689 38.487 0.027 0.000 0.970 93 N HN 0.177 nan 8.380 nan 0.000 0.462 94 E N 0.580 120.808 120.200 0.047 0.000 2.360 94 E HA 0.001 4.351 4.350 0.001 0.000 0.269 94 E C 1.423 178.045 176.600 0.038 0.000 1.022 94 E CA -0.109 56.326 56.400 0.058 0.000 0.887 94 E CB 1.776 31.528 29.700 0.088 0.000 0.990 94 E HN 0.033 nan 8.360 nan 0.000 0.426 95 V N -0.030 119.897 119.914 0.021 0.000 3.235 95 V HA 0.187 4.308 4.120 0.001 0.000 0.259 95 V C 0.975 177.052 176.094 -0.029 0.000 1.133 95 V CA 0.516 62.810 62.300 -0.011 0.000 1.128 95 V CB -0.482 31.320 31.823 -0.035 0.000 0.757 95 V HN 0.516 nan 8.190 nan 0.000 0.469 96 A N 0.721 123.536 122.820 -0.008 0.000 2.425 96 A HA 0.549 4.870 4.320 0.001 0.000 0.242 96 A C 0.110 177.719 177.584 0.042 0.000 1.077 96 A CA 0.022 52.053 52.037 -0.011 0.000 0.781 96 A CB 0.154 19.234 19.000 0.134 0.000 1.020 96 A HN 0.727 nan 8.150 nan 0.000 0.494 97 Q N 0.009 119.835 119.800 0.042 0.000 2.456 97 Q HA 0.520 4.861 4.340 0.001 0.000 0.283 97 Q C -1.286 174.772 176.000 0.097 0.000 1.084 97 Q CA -0.670 55.170 55.803 0.062 0.000 0.801 97 Q CB 2.358 31.114 28.738 0.031 0.000 1.434 97 Q HN 0.700 nan 8.270 nan 0.000 0.419 98 I N 1.222 121.858 120.570 0.110 0.000 2.396 98 I HA 0.005 4.176 4.170 0.001 0.000 0.289 98 I C 0.862 177.049 176.117 0.117 0.000 1.056 98 I CA 0.434 61.821 61.300 0.145 0.000 1.365 98 I CB 1.139 39.246 38.000 0.178 0.000 1.407 98 I HN 0.700 nan 8.210 nan 0.000 0.509 99 S N 3.784 119.528 115.700 0.074 0.000 2.514 99 S HA 0.117 4.588 4.470 0.001 0.000 0.223 99 S C 0.195 174.703 174.600 -0.153 0.000 1.046 99 S CA 0.224 58.426 58.200 0.004 0.000 0.914 99 S CB 0.230 63.445 63.200 0.025 0.000 0.807 99 S HN 0.769 nan 8.310 nan 0.000 0.497 100 D N -1.317 118.933 120.400 -0.250 0.000 2.665 100 D HA 0.479 5.120 4.640 0.001 0.000 0.287 100 D C -1.868 174.110 176.300 -0.537 0.000 1.266 100 D CA -0.362 53.244 54.000 -0.658 0.000 0.830 100 D CB 1.688 42.318 40.800 -0.283 0.000 1.356 100 D HN 0.298 nan 8.370 nan 0.000 0.437 101 Y N -1.349 119.084 120.300 0.222 0.000 2.662 101 Y HA 0.641 5.192 4.550 0.001 0.000 0.334 101 Y C -1.739 174.440 175.900 0.466 0.000 1.185 101 Y CA -1.244 57.075 58.100 0.365 0.000 1.074 101 Y CB 1.286 39.910 38.460 0.275 0.000 1.330 101 Y HN 0.358 nan 8.280 nan 0.000 0.458 102 Y N 2.334 123.000 120.300 0.610 0.000 2.521 102 Y HA 0.545 5.096 4.550 0.001 0.000 0.328 102 Y C -3.026 173.075 175.900 0.335 0.000 1.151 102 Y CA -2.062 56.290 58.100 0.419 0.000 1.054 102 Y CB 2.765 41.356 38.460 0.219 0.000 1.338 102 Y HN 0.497 nan 8.280 nan 0.000 0.453 103 P HA 0.375 nan 4.420 nan 0.000 0.275 103 P C -1.092 176.179 177.300 -0.048 0.000 1.266 103 P CA -0.106 62.583 63.100 -0.685 0.000 0.793 103 P CB 1.585 33.044 31.700 -0.401 0.000 1.074 104 R N -0.502 119.892 120.500 -0.177 0.000 3.018 104 R HA 0.448 4.789 4.340 0.001 0.000 0.243 104 R C -0.122 176.169 176.300 -0.015 0.000 1.315 104 R CA -1.021 55.083 56.100 0.006 0.000 1.039 104 R CB 0.469 30.822 30.300 0.088 0.000 1.315 104 R HN 0.399 nan 8.270 nan 0.000 0.492 105 N N 1.207 119.902 118.700 -0.009 0.000 2.458 105 N HA 0.111 4.852 4.740 0.001 0.000 0.270 105 N C -0.637 174.882 175.510 0.014 0.000 1.102 105 N CA -0.023 53.024 53.050 -0.004 0.000 0.967 105 N CB 1.505 39.979 38.487 -0.022 0.000 1.078 105 N HN 0.525 nan 8.380 nan 0.000 0.471 106 S N 1.213 116.926 115.700 0.021 0.000 2.593 106 S HA 0.543 5.014 4.470 0.001 0.000 0.297 106 S C 0.275 174.893 174.600 0.028 0.000 1.112 106 S CA -0.933 57.287 58.200 0.033 0.000 1.043 106 S CB 0.990 64.216 63.200 0.044 0.000 1.054 106 S HN 0.389 nan 8.310 nan 0.000 0.516 107 I N 2.876 123.464 120.570 0.029 0.000 2.587 107 I HA 0.094 4.265 4.170 0.001 0.000 0.284 107 I C 0.033 176.166 176.117 0.027 0.000 1.134 107 I CA -0.059 61.255 61.300 0.023 0.000 1.410 107 I CB 0.100 38.113 38.000 0.022 0.000 1.392 107 I HN 0.599 nan 8.210 nan 0.000 0.545 108 D N 4.686 125.099 120.400 0.022 0.000 2.329 108 D HA 0.353 4.994 4.640 0.001 0.000 0.246 108 D C 0.363 176.679 176.300 0.027 0.000 1.111 108 D CA 0.029 54.046 54.000 0.029 0.000 0.941 108 D CB 1.427 42.241 40.800 0.022 0.000 1.169 108 D HN 0.612 nan 8.370 nan 0.000 0.441 109 T N -2.706 111.874 114.554 0.043 0.000 2.864 109 T HA 0.767 5.117 4.350 0.001 0.000 0.289 109 T C -0.671 174.071 174.700 0.071 0.000 1.082 109 T CA -1.004 61.123 62.100 0.046 0.000 1.009 109 T CB 2.402 71.301 68.868 0.051 0.000 1.234 109 T HN 0.513 nan 8.240 nan 0.000 0.526 110 K N -0.076 120.373 120.400 0.081 0.000 2.551 110 K HA 0.570 4.891 4.320 0.001 0.000 0.269 110 K C -1.427 175.255 176.600 0.137 0.000 0.949 110 K CA -0.881 55.484 56.287 0.130 0.000 0.849 110 K CB 2.539 35.083 32.500 0.074 0.000 1.411 110 K HN 0.783 nan 8.250 nan 0.000 0.432 111 E N 1.790 122.085 120.200 0.158 0.000 2.179 111 E HA 0.225 4.576 4.350 0.001 0.000 0.275 111 E C -1.752 174.959 176.600 0.185 0.000 0.945 111 E CA -0.843 55.644 56.400 0.144 0.000 0.792 111 E CB 1.164 30.922 29.700 0.096 0.000 1.125 111 E HN 0.559 nan 8.360 nan 0.000 0.397 112 Y N 3.484 123.824 120.300 0.067 0.000 2.364 112 Y HA 0.376 4.927 4.550 0.002 0.000 0.340 112 Y C -1.045 174.896 175.900 0.069 0.000 0.975 112 Y CA -0.659 57.489 58.100 0.080 0.000 1.089 112 Y CB 1.357 39.852 38.460 0.058 0.000 1.192 112 Y HN 0.500 nan 8.280 nan 0.000 0.454 113 N N 3.880 122.528 118.700 -0.087 0.000 2.442 113 N HA 0.350 5.091 4.740 0.001 0.000 0.274 113 N C -1.501 174.020 175.510 0.018 0.000 1.002 113 N CA -0.567 52.495 53.050 0.020 0.000 0.910 113 N CB 1.448 39.917 38.487 -0.029 0.000 1.244 113 N HN 0.400 nan 8.380 nan 0.000 0.492 114 S N 1.154 116.970 115.700 0.194 0.000 2.462 114 S HA 0.447 4.918 4.470 0.001 0.000 0.294 114 S C -0.274 174.396 174.600 0.117 0.000 1.144 114 S CA -0.420 57.909 58.200 0.215 0.000 1.088 114 S CB 1.587 64.951 63.200 0.273 0.000 1.009 114 S HN 0.355 nan 8.310 nan 0.000 0.484 115 T N 3.472 118.082 114.554 0.094 0.000 2.879 115 T HA 0.519 4.870 4.350 0.001 0.000 0.290 115 T C -1.150 173.585 174.700 0.059 0.000 0.993 115 T CA -0.449 61.685 62.100 0.057 0.000 0.975 115 T CB 1.114 69.997 68.868 0.024 0.000 0.981 115 T HN 0.377 nan 8.240 nan 0.000 0.439 116 L N 3.341 124.599 121.223 0.059 0.000 2.346 116 L HA 0.870 5.211 4.340 0.001 0.000 0.274 116 L C -0.738 176.170 176.870 0.063 0.000 1.007 116 L CA 0.128 55.012 54.840 0.074 0.000 0.818 116 L CB 2.028 44.146 42.059 0.098 0.000 1.284 116 L HN 0.685 nan 8.230 nan 0.000 0.424 117 T N 4.046 118.638 114.554 0.064 0.000 2.956 117 T HA 0.615 4.966 4.350 0.001 0.000 0.312 117 T C -1.657 173.070 174.700 0.045 0.000 1.151 117 T CA -0.287 61.805 62.100 -0.014 0.000 1.024 117 T CB 1.262 70.088 68.868 -0.069 0.000 1.140 117 T HN 0.479 nan 8.240 nan 0.000 0.473 118 Y N -0.722 119.494 120.300 -0.140 0.000 2.492 118 Y HA 0.902 5.453 4.550 0.001 0.000 0.346 118 Y C -0.242 175.425 175.900 -0.389 0.000 0.997 118 Y CA -1.397 56.555 58.100 -0.247 0.000 1.025 118 Y CB 1.449 39.760 38.460 -0.248 0.000 1.263 118 Y HN 0.924 nan 8.280 nan 0.000 0.454 119 G N 1.742 110.295 108.800 -0.412 0.000 2.660 119 G HA2 0.714 4.675 3.960 0.001 0.000 0.294 119 G HA3 0.714 4.675 3.960 0.001 0.000 0.294 119 G C -2.323 172.214 174.900 -0.605 0.000 1.369 119 G CA -0.997 43.801 45.100 -0.503 0.000 0.912 119 G HN 0.426 nan 8.290 nan 0.000 0.479 120 F N 0.743 120.720 119.950 0.045 0.000 2.588 120 F HA 0.658 5.186 4.527 0.001 0.000 0.314 120 F C 0.049 175.862 175.800 0.022 0.000 1.069 120 F CA -1.164 56.861 58.000 0.042 0.000 0.931 120 F CB 2.786 41.817 39.000 0.052 0.000 1.260 120 F HN 0.588 nan 8.300 nan 0.000 0.465 121 N N -0.011 118.817 118.700 0.213 0.000 2.636 121 N HA 0.581 5.322 4.740 0.001 0.000 0.261 121 N C -1.463 174.099 175.510 0.087 0.000 1.195 121 N CA -0.741 52.377 53.050 0.115 0.000 0.902 121 N CB 1.951 40.479 38.487 0.069 0.000 1.627 121 N HN 0.813 nan 8.380 nan 0.000 0.491 122 G N -0.071 108.765 108.800 0.060 0.000 2.481 122 G HA2 0.544 4.504 3.960 0.001 0.000 0.315 122 G HA3 0.544 4.504 3.960 0.001 0.000 0.315 122 G C -1.335 173.583 174.900 0.030 0.000 1.231 122 G CA -0.527 44.597 45.100 0.041 0.000 0.968 122 G HN 0.680 nan 8.290 nan 0.000 0.482 123 N N -0.345 118.369 118.700 0.024 0.000 2.310 123 N HA 0.554 5.295 4.740 0.001 0.000 0.292 123 N C -1.299 174.220 175.510 0.014 0.000 1.049 123 N CA -0.403 52.658 53.050 0.018 0.000 0.849 123 N CB 2.482 40.980 38.487 0.018 0.000 1.532 123 N HN 0.256 nan 8.380 nan 0.000 0.479 124 V N 2.721 122.642 119.914 0.012 0.000 2.349 124 V HA 0.407 4.528 4.120 0.001 0.000 0.284 124 V C 0.271 176.370 176.094 0.008 0.000 1.014 124 V CA -0.595 61.710 62.300 0.009 0.000 0.826 124 V CB 0.997 32.825 31.823 0.008 0.000 1.009 124 V HN 0.773 nan 8.190 nan 0.000 0.431 125 T N 2.861 117.420 114.554 0.007 0.000 2.689 125 T HA 0.673 5.024 4.350 0.001 0.000 0.308 125 T C 0.535 175.238 174.700 0.005 0.000 1.021 125 T CA 0.296 62.399 62.100 0.006 0.000 0.973 125 T CB 1.143 70.015 68.868 0.006 0.000 1.113 125 T HN 1.087 nan 8.240 nan 0.000 0.522 126 G N -0.327 108.476 108.800 0.005 0.000 2.451 126 G HA2 0.553 4.514 3.960 0.001 0.000 0.292 126 G HA3 0.553 4.514 3.960 0.001 0.000 0.292 126 G C -2.408 172.495 174.900 0.004 0.000 1.427 126 G CA -0.586 44.517 45.100 0.004 0.000 0.792 126 G HN 1.011 nan 8.290 nan 0.000 0.498 127 D N -1.924 118.478 120.400 0.003 0.000 2.912 127 D HA 0.290 4.930 4.640 0.001 0.000 0.263 127 D C 0.506 176.808 176.300 0.003 0.000 1.152 127 D CA 0.138 54.140 54.000 0.003 0.000 0.728 127 D CB 0.412 41.214 40.800 0.003 0.000 1.337 127 D HN 0.500 nan 8.370 nan 0.000 0.435 128 D N 0.317 120.718 120.400 0.002 0.000 2.133 128 D HA -0.334 4.307 4.640 0.001 0.000 0.192 128 D C 1.818 178.120 176.300 0.002 0.000 1.001 128 D CA 3.130 57.131 54.000 0.002 0.000 0.844 128 D CB -1.569 39.233 40.800 0.002 0.000 0.944 128 D HN 0.659 nan 8.370 nan 0.000 0.447 129 T N -3.404 111.151 114.554 0.002 0.000 2.822 129 T HA 0.030 4.381 4.350 0.001 0.000 0.270 129 T C 1.881 176.582 174.700 0.002 0.000 1.064 129 T CA 2.182 64.283 62.100 0.002 0.000 1.131 129 T CB -0.754 68.115 68.868 0.002 0.000 0.858 129 T HN 0.819 nan 8.240 nan 0.000 0.483 130 G N 0.782 109.584 108.800 0.002 0.000 2.148 130 G HA2 -0.178 3.783 3.960 0.001 0.000 0.157 130 G HA3 -0.178 3.783 3.960 0.001 0.000 0.157 130 G C -0.152 174.749 174.900 0.002 0.000 1.012 130 G CA 0.016 45.117 45.100 0.002 0.000 0.677 130 G HN 0.870 nan 8.290 nan 0.000 0.506 131 K N 0.989 121.390 120.400 0.003 0.000 2.312 131 K HA 0.549 4.870 4.320 0.001 0.000 0.287 131 K C -0.042 176.560 176.600 0.003 0.000 1.062 131 K CA -0.633 55.656 56.287 0.003 0.000 0.934 131 K CB 0.230 32.732 32.500 0.003 0.000 1.027 131 K HN 0.024 nan 8.250 nan 0.000 0.478 132 I N 4.199 124.771 120.570 0.003 0.000 2.362 132 I HA 0.303 4.474 4.170 0.001 0.000 0.289 132 I C 0.720 176.840 176.117 0.004 0.000 0.994 132 I CA -0.364 60.938 61.300 0.004 0.000 1.158 132 I CB 0.865 38.867 38.000 0.003 0.000 1.315 132 I HN 0.824 nan 8.210 nan 0.000 0.451 133 G N 3.661 112.464 108.800 0.005 0.000 2.601 133 G HA2 0.813 4.774 3.960 0.001 0.000 0.317 133 G HA3 0.813 4.774 3.960 0.001 0.000 0.317 133 G C -0.529 174.375 174.900 0.007 0.000 1.246 133 G CA -0.694 44.410 45.100 0.006 0.000 1.012 133 G HN 0.765 nan 8.290 nan 0.000 0.494 134 G N -1.797 107.008 108.800 0.008 0.000 2.672 134 G HA2 0.672 4.633 3.960 0.001 0.000 0.292 134 G HA3 0.672 4.633 3.960 0.001 0.000 0.292 134 G C -2.161 172.746 174.900 0.012 0.000 1.375 134 G CA -0.588 44.517 45.100 0.009 0.000 0.890 134 G HN 1.149 nan 8.290 nan 0.000 0.476 135 L N 0.114 121.346 121.223 0.015 0.000 2.641 135 L HA 0.664 5.005 4.340 0.001 0.000 0.261 135 L C -1.565 175.321 176.870 0.027 0.000 0.926 135 L CA -0.422 54.430 54.840 0.020 0.000 0.917 135 L CB 1.659 43.730 42.059 0.020 0.000 1.361 135 L HN 0.530 nan 8.230 nan 0.000 0.417 136 I N 4.076 124.665 120.570 0.031 0.000 2.499 136 I HA 0.800 4.970 4.170 0.001 0.000 0.288 136 I C 0.125 176.278 176.117 0.059 0.000 1.048 136 I CA -0.451 60.876 61.300 0.044 0.000 1.062 136 I CB 2.098 40.116 38.000 0.030 0.000 1.238 136 I HN 0.745 nan 8.210 nan 0.000 0.426 137 G N 3.828 112.680 108.800 0.086 0.000 2.672 137 G HA2 0.877 4.838 3.960 0.001 0.000 0.292 137 G HA3 0.877 4.838 3.960 0.001 0.000 0.292 137 G C -1.818 173.175 174.900 0.154 0.000 1.375 137 G CA -0.551 44.606 45.100 0.095 0.000 0.890 137 G HN 0.757 nan 8.290 nan 0.000 0.476 138 A N 0.012 122.915 122.820 0.138 0.000 2.485 138 A HA 0.953 5.274 4.320 0.001 0.000 0.292 138 A C -0.758 176.856 177.584 0.049 0.000 1.147 138 A CA -0.665 51.460 52.037 0.148 0.000 0.750 138 A CB 2.053 21.205 19.000 0.254 0.000 1.331 138 A HN 1.596 nan 8.150 nan 0.000 0.419 139 N N -1.837 116.856 118.700 -0.012 0.000 2.598 139 N HA 0.610 5.351 4.740 0.001 0.000 0.263 139 N C -1.708 173.790 175.510 -0.020 0.000 1.254 139 N CA -0.613 52.428 53.050 -0.014 0.000 0.863 139 N CB 1.742 40.213 38.487 -0.026 0.000 1.586 139 N HN 0.552 nan 8.380 nan 0.000 0.491 140 V N -0.255 119.662 119.914 0.004 0.000 2.888 140 V HA 0.805 4.926 4.120 0.001 0.000 0.309 140 V C -0.875 175.231 176.094 0.019 0.000 1.114 140 V CA -0.613 61.702 62.300 0.025 0.000 0.940 140 V CB 1.925 33.767 31.823 0.033 0.000 1.021 140 V HN 0.859 nan 8.190 nan 0.000 0.426 141 S N 4.099 119.814 115.700 0.025 0.000 2.547 141 S HA 0.729 5.200 4.470 0.001 0.000 0.281 141 S C -0.638 173.983 174.600 0.035 0.000 1.118 141 S CA -0.448 57.764 58.200 0.019 0.000 0.947 141 S CB 1.588 64.788 63.200 0.000 0.000 1.053 141 S HN 0.605 nan 8.310 nan 0.000 0.482 142 I N 2.339 122.935 120.570 0.042 0.000 2.862 142 I HA 0.373 4.544 4.170 0.001 0.000 0.285 142 I C 0.574 176.740 176.117 0.082 0.000 1.339 142 I CA -0.408 60.929 61.300 0.062 0.000 1.002 142 I CB 0.830 38.868 38.000 0.062 0.000 1.618 142 I HN 0.694 nan 8.210 nan 0.000 0.593 143 G N 2.737 111.576 108.800 0.065 0.000 2.461 143 G HA2 0.632 4.593 3.960 0.001 0.000 0.329 143 G HA3 0.632 4.593 3.960 0.001 0.000 0.329 143 G C -0.935 174.027 174.900 0.102 0.000 1.170 143 G CA -0.207 44.931 45.100 0.062 0.000 0.935 143 G HN 0.620 nan 8.290 nan 0.000 0.492 144 H N -1.488 117.541 119.070 -0.068 0.000 2.974 144 H HA 0.568 5.125 4.556 0.002 0.000 0.366 144 H C -1.458 173.733 175.328 -0.228 0.000 1.155 144 H CA -0.698 55.251 56.048 -0.166 0.000 1.186 144 H CB 1.329 30.967 29.762 -0.207 0.000 1.799 144 H HN 0.352 nan 8.280 nan 0.000 0.541 145 T N 3.533 117.910 114.554 -0.295 0.000 2.859 145 T HA 0.391 4.742 4.350 0.001 0.000 0.281 145 T C -0.335 174.202 174.700 -0.271 0.000 1.005 145 T CA -0.688 61.243 62.100 -0.282 0.000 1.025 145 T CB 1.465 70.234 68.868 -0.164 0.000 0.977 145 T HN 0.423 nan 8.240 nan 0.000 0.458 146 L N 3.424 124.550 121.223 -0.161 0.000 2.333 146 L HA 0.581 4.922 4.340 0.001 0.000 0.280 146 L C -0.850 176.083 176.870 0.105 0.000 1.004 146 L CA -0.296 54.544 54.840 -0.000 0.000 0.820 146 L CB 0.966 43.086 42.059 0.102 0.000 1.247 146 L HN 0.528 nan 8.230 nan 0.000 0.416 147 K N 5.336 125.832 120.400 0.160 0.000 2.378 147 K HA 0.713 5.034 4.320 0.001 0.000 0.252 147 K C -1.809 174.946 176.600 0.258 0.000 0.931 147 K CA -0.668 55.672 56.287 0.089 0.000 0.794 147 K CB 2.260 34.766 32.500 0.010 0.000 1.181 147 K HN 0.517 nan 8.250 nan 0.000 0.425 148 Y N -2.513 117.782 120.300 -0.009 0.000 2.641 148 Y HA 0.477 5.027 4.550 0.002 0.000 0.333 148 Y C -1.159 174.736 175.900 -0.009 0.000 1.174 148 Y CA -1.472 56.627 58.100 -0.001 0.000 1.057 148 Y CB 0.374 38.837 38.460 0.005 0.000 1.322 148 Y HN 0.157 nan 8.280 nan 0.000 0.457 149 V N 2.090 122.065 119.914 0.101 0.000 2.539 149 V HA 0.436 4.557 4.120 0.001 0.000 0.292 149 V C -0.611 175.523 176.094 0.066 0.000 1.045 149 V CA -0.656 61.658 62.300 0.024 0.000 0.945 149 V CB 1.457 33.302 31.823 0.036 0.000 0.993 149 V HN 0.796 nan 8.190 nan 0.000 0.464 150 Q N 4.773 124.576 119.800 0.005 0.000 2.464 150 Q HA 0.348 4.689 4.340 0.001 0.000 0.256 150 Q C -2.527 173.464 176.000 -0.016 0.000 1.020 150 Q CA -1.543 54.267 55.803 0.012 0.000 0.716 150 Q CB 2.070 30.798 28.738 -0.016 0.000 1.230 150 Q HN 0.591 nan 8.270 nan 0.000 0.494 151 P HA 0.040 nan 4.420 nan 0.000 0.271 151 P C -0.263 177.014 177.300 -0.039 0.000 1.216 151 P CA -0.145 62.966 63.100 0.017 0.000 0.776 151 P CB 1.261 32.994 31.700 0.055 0.000 0.881 152 D N 0.823 121.218 120.400 -0.009 0.000 2.182 152 D HA -0.059 4.582 4.640 0.001 0.000 0.201 152 D C 0.217 176.314 176.300 -0.339 0.000 0.986 152 D CA 1.563 55.481 54.000 -0.137 0.000 0.847 152 D CB -0.192 40.668 40.800 0.100 0.000 0.942 152 D HN 0.363 nan 8.370 nan 0.000 0.467 153 F N -0.401 119.520 119.950 -0.049 0.000 2.576 153 F HA 0.366 4.894 4.527 0.001 0.000 0.313 153 F C 0.301 176.099 175.800 -0.002 0.000 1.078 153 F CA -1.025 56.971 58.000 -0.007 0.000 0.921 153 F CB 1.932 40.977 39.000 0.075 0.000 1.232 153 F HN -0.572 nan 8.300 nan 0.000 0.459 154 K N 1.149 121.653 120.400 0.173 0.000 2.164 154 K HA 0.530 4.851 4.320 0.001 0.000 0.258 154 K C -0.948 175.730 176.600 0.130 0.000 0.951 154 K CA -0.740 55.616 56.287 0.114 0.000 0.844 154 K CB 1.830 34.367 32.500 0.063 0.000 1.099 154 K HN 0.499 nan 8.250 nan 0.000 0.435 155 T N 3.670 118.292 114.554 0.112 0.000 2.753 155 T HA 0.414 4.764 4.350 0.001 0.000 0.297 155 T C -0.044 174.719 174.700 0.105 0.000 0.981 155 T CA -0.434 61.741 62.100 0.125 0.000 0.956 155 T CB 0.008 68.977 68.868 0.167 0.000 0.936 155 T HN 0.323 nan 8.240 nan 0.000 0.463 156 I N 3.573 124.196 120.570 0.088 0.000 2.474 156 I HA 0.413 4.584 4.170 0.001 0.000 0.294 156 I C -0.532 175.554 176.117 -0.052 0.000 1.005 156 I CA -1.212 60.101 61.300 0.023 0.000 1.113 156 I CB 2.011 40.007 38.000 -0.007 0.000 1.289 156 I HN 0.368 nan 8.210 nan 0.000 0.436 157 L N 6.727 127.855 121.223 -0.158 0.000 2.260 157 L HA 0.345 4.686 4.340 0.001 0.000 0.289 157 L C 0.158 176.765 176.870 -0.438 0.000 1.057 157 L CA 0.256 54.791 54.840 -0.508 0.000 0.811 157 L CB 0.328 42.123 42.059 -0.441 0.000 1.184 157 L HN 0.492 nan 8.230 nan 0.000 0.429 158 E N 2.855 122.749 120.200 -0.510 0.000 2.373 158 E HA 0.132 4.483 4.350 0.001 0.000 0.263 158 E C -0.140 176.231 176.600 -0.382 0.000 1.073 158 E CA -0.435 55.756 56.400 -0.349 0.000 0.894 158 E CB 0.664 30.192 29.700 -0.287 0.000 1.008 158 E HN 0.653 nan 8.360 nan 0.000 0.420 159 S N 3.896 119.441 115.700 -0.259 0.000 2.670 159 S HA 0.039 4.510 4.470 0.001 0.000 0.308 159 S C -1.647 172.794 174.600 -0.265 0.000 1.232 159 S CA -0.732 57.330 58.200 -0.231 0.000 1.126 159 S CB -0.302 62.812 63.200 -0.144 0.000 0.897 159 S HN 0.357 nan 8.310 nan 0.000 0.508 160 P HA 0.475 nan 4.420 nan 0.000 0.283 160 P C -0.205 177.012 177.300 -0.139 0.000 1.278 160 P CA -0.511 62.403 63.100 -0.311 0.000 0.834 160 P CB 1.342 32.697 31.700 -0.574 0.000 1.150 161 T N -3.307 111.202 114.554 -0.076 0.000 2.645 161 T HA 0.321 4.672 4.350 0.001 0.000 0.273 161 T C 0.471 175.190 174.700 0.033 0.000 0.960 161 T CA -0.441 61.650 62.100 -0.016 0.000 1.051 161 T CB 0.454 69.311 68.868 -0.019 0.000 1.366 161 T HN 0.405 nan 8.240 nan 0.000 0.536 162 D N -0.632 119.792 120.400 0.039 0.000 2.328 162 D HA 0.156 4.797 4.640 0.001 0.000 0.221 162 D C 0.897 177.231 176.300 0.057 0.000 1.072 162 D CA -0.057 53.978 54.000 0.059 0.000 0.850 162 D CB 0.157 40.983 40.800 0.044 0.000 0.922 162 D HN 0.329 nan 8.370 nan 0.000 0.516 163 K N 0.098 120.524 120.400 0.043 0.000 2.511 163 K HA 0.137 4.458 4.320 0.001 0.000 0.209 163 K C 0.523 177.147 176.600 0.041 0.000 1.301 163 K CA 0.322 56.637 56.287 0.047 0.000 0.967 163 K CB 1.416 33.937 32.500 0.035 0.000 1.109 163 K HN 0.373 nan 8.250 nan 0.000 0.561 164 K N 0.045 120.453 120.400 0.013 0.000 2.501 164 K HA 0.583 4.904 4.320 0.001 0.000 0.252 164 K C -1.240 175.309 176.600 -0.084 0.000 0.934 164 K CA -0.814 55.465 56.287 -0.012 0.000 0.797 164 K CB 2.696 35.185 32.500 -0.018 0.000 1.270 164 K HN -0.185 nan 8.250 nan 0.000 0.431 165 V N 0.873 120.718 119.914 -0.115 0.000 2.971 165 V HA 0.892 5.013 4.120 0.001 0.000 0.309 165 V C -1.159 174.732 176.094 -0.338 0.000 1.130 165 V CA 0.097 62.207 62.300 -0.317 0.000 0.964 165 V CB 2.041 33.680 31.823 -0.307 0.000 1.029 165 V HN 1.120 nan 8.190 nan 0.000 0.427 166 G N 4.144 112.586 108.800 -0.598 0.000 2.660 166 G HA2 0.638 4.599 3.960 0.001 0.000 0.290 166 G HA3 0.638 4.599 3.960 0.001 0.000 0.290 166 G C -2.055 172.428 174.900 -0.696 0.000 1.432 166 G CA -0.557 44.300 45.100 -0.406 0.000 0.807 166 G HN 0.704 nan 8.290 nan 0.000 0.485 167 W N 0.203 121.337 121.300 -0.277 0.000 2.962 167 W HA 0.612 5.272 4.660 0.001 0.000 0.341 167 W C -0.517 175.901 176.519 -0.169 0.000 1.155 167 W CA -0.788 56.321 57.345 -0.393 0.000 1.165 167 W CB 2.757 31.587 29.460 -1.049 0.000 1.435 167 W HN 0.692 nan 8.180 nan 0.000 0.546 168 K N 0.161 120.621 120.400 0.100 0.000 2.535 168 K HA 0.604 4.925 4.320 0.001 0.000 0.250 168 K C -1.719 174.954 176.600 0.121 0.000 0.948 168 K CA -0.772 55.584 56.287 0.116 0.000 0.796 168 K CB 1.874 34.409 32.500 0.058 0.000 1.216 168 K HN 0.125 nan 8.250 nan 0.000 0.432 169 V N 5.193 125.182 119.914 0.126 0.000 2.294 169 V HA 0.305 4.426 4.120 0.001 0.000 0.272 169 V C 0.074 176.354 176.094 0.311 0.000 1.027 169 V CA -0.688 61.661 62.300 0.081 0.000 0.823 169 V CB 0.226 31.793 31.823 -0.425 0.000 1.030 169 V HN 0.798 nan 8.190 nan 0.000 0.457 170 I N 1.438 122.199 120.570 0.319 0.000 2.437 170 I HA 0.615 4.786 4.170 0.001 0.000 0.298 170 I C -0.169 176.132 176.117 0.306 0.000 0.984 170 I CA -0.660 60.835 61.300 0.325 0.000 1.214 170 I CB 1.228 39.322 38.000 0.157 0.000 1.365 170 I HN 0.451 nan 8.210 nan 0.000 0.469 171 F N 5.435 125.399 119.950 0.023 0.000 2.578 171 F HA 0.118 4.646 4.527 0.001 0.000 0.376 171 F C 0.885 176.559 175.800 -0.211 0.000 1.085 171 F CA 0.444 58.120 58.000 -0.540 0.000 1.260 171 F CB 0.576 39.557 39.000 -0.033 0.000 1.095 171 F HN 0.794 nan 8.300 nan 0.000 0.573 172 N N 2.792 120.896 118.700 -0.994 0.000 2.638 172 N HA 0.127 4.868 4.740 0.001 0.000 0.220 172 N C -1.218 173.901 175.510 -0.651 0.000 1.031 172 N CA 0.861 53.588 53.050 -0.538 0.000 1.062 172 N CB 0.135 38.414 38.487 -0.347 0.000 1.406 172 N HN 0.789 nan 8.380 nan 0.000 0.495 173 N N -0.902 117.231 118.700 -0.945 0.000 3.185 173 N HA 0.273 5.013 4.740 0.001 0.000 0.238 173 N C -1.640 173.608 175.510 -0.436 0.000 1.451 173 N CA -0.687 52.047 53.050 -0.526 0.000 0.888 173 N CB 1.208 39.601 38.487 -0.158 0.000 1.413 173 N HN 0.236 nan 8.380 nan 0.000 0.511 174 M N 0.207 119.786 119.600 -0.035 0.000 2.578 174 M HA 0.556 5.037 4.480 0.001 0.000 0.276 174 M C -1.776 174.592 176.300 0.112 0.000 1.245 174 M CA -0.829 54.512 55.300 0.069 0.000 0.871 174 M CB 2.187 34.953 32.600 0.277 0.000 1.722 174 M HN 0.364 nan 8.290 nan 0.000 0.473 175 V N 3.136 123.113 119.914 0.105 0.000 2.509 175 V HA 0.387 4.508 4.120 0.001 0.000 0.284 175 V C -0.343 175.863 176.094 0.186 0.000 1.047 175 V CA -0.573 61.800 62.300 0.121 0.000 0.952 175 V CB 1.330 33.198 31.823 0.075 0.000 0.988 175 V HN 0.763 nan 8.190 nan 0.000 0.469 176 N N 3.940 122.801 118.700 0.268 0.000 2.564 176 N HA 0.234 4.975 4.740 0.001 0.000 0.248 176 N C -0.111 175.524 175.510 0.207 0.000 0.986 176 N CA -0.406 52.776 53.050 0.219 0.000 0.921 176 N CB 0.725 39.325 38.487 0.189 0.000 1.136 176 N HN 0.732 nan 8.380 nan 0.000 0.509 177 Q N 2.761 122.647 119.800 0.143 0.000 2.439 177 Q HA -0.306 4.035 4.340 0.001 0.000 0.325 177 Q C -0.360 175.791 176.000 0.253 0.000 1.372 177 Q CA 0.908 56.790 55.803 0.132 0.000 0.909 177 Q CB -1.824 26.943 28.738 0.048 0.000 1.167 177 Q HN 0.893 nan 8.270 nan 0.000 0.418 178 N N -3.735 115.100 118.700 0.225 0.000 2.936 178 N HA -0.214 4.527 4.740 0.001 0.000 0.236 178 N C -0.677 174.977 175.510 0.241 0.000 0.930 178 N CA 1.223 54.399 53.050 0.209 0.000 0.966 178 N CB -0.557 38.046 38.487 0.194 0.000 1.090 178 N HN 0.481 nan 8.380 nan 0.000 0.592 179 W N 0.693 122.016 121.300 0.038 0.000 2.578 179 W HA 0.672 5.332 4.660 0.001 0.000 0.353 179 W C 1.065 177.539 176.519 -0.074 0.000 1.088 179 W CA 1.144 58.505 57.345 0.027 0.000 1.235 179 W CB 0.940 30.480 29.460 0.132 0.000 1.362 179 W HN 0.227 nan 8.180 nan 0.000 0.592 180 G N 1.098 109.786 108.800 -0.187 0.000 2.501 180 G HA2 -0.151 3.810 3.960 0.001 0.000 0.213 180 G HA3 -0.151 3.810 3.960 0.001 0.000 0.213 180 G C -2.484 172.189 174.900 -0.379 0.000 1.158 180 G CA -0.921 43.737 45.100 -0.736 0.000 1.079 180 G HN 0.406 nan 8.290 nan 0.000 0.586 181 P HA 0.595 nan 4.420 nan 0.000 0.272 181 P C -0.940 176.109 177.300 -0.417 0.000 1.254 181 P CA -0.011 62.943 63.100 -0.242 0.000 0.795 181 P CB 0.128 31.759 31.700 -0.115 0.000 1.022 182 Y N -0.747 119.569 120.300 0.027 0.000 2.570 182 Y HA 0.484 5.035 4.550 0.001 0.000 0.345 182 Y C 0.365 176.315 175.900 0.083 0.000 1.014 182 Y CA -0.469 57.650 58.100 0.031 0.000 1.063 182 Y CB 1.779 40.217 38.460 -0.037 0.000 1.272 182 Y HN 0.401 nan 8.280 nan 0.000 0.477 183 D N -1.399 119.172 120.400 0.285 0.000 2.732 183 D HA 0.325 4.965 4.640 0.001 0.000 0.292 183 D C 0.159 176.633 176.300 0.291 0.000 1.135 183 D CA -0.948 53.263 54.000 0.350 0.000 1.071 183 D CB 0.702 41.648 40.800 0.243 0.000 1.457 183 D HN 0.410 nan 8.370 nan 0.000 0.547 184 R N -0.562 120.145 120.500 0.345 0.000 2.341 184 R HA -0.003 4.338 4.340 0.001 0.000 0.213 184 R C -0.159 176.293 176.300 0.253 0.000 1.082 184 R CA 0.954 57.235 56.100 0.302 0.000 1.017 184 R CB -0.155 30.343 30.300 0.331 0.000 0.860 184 R HN 0.441 nan 8.270 nan 0.000 0.473 185 D N -0.496 120.044 120.400 0.235 0.000 2.469 185 D HA 0.076 4.717 4.640 0.001 0.000 0.213 185 D C -0.181 176.285 176.300 0.277 0.000 1.135 185 D CA 0.076 54.206 54.000 0.217 0.000 0.834 185 D CB 0.567 41.461 40.800 0.156 0.000 1.009 185 D HN -0.101 nan 8.370 nan 0.000 0.507 186 S N 0.965 116.842 115.700 0.296 0.000 2.558 186 S HA 0.016 4.487 4.470 0.001 0.000 0.293 186 S C -0.346 174.519 174.600 0.441 0.000 1.292 186 S CA 0.178 58.581 58.200 0.339 0.000 1.063 186 S CB 0.879 64.321 63.200 0.404 0.000 0.831 186 S HN 0.306 nan 8.310 nan 0.000 0.499 187 W N 4.119 125.518 121.300 0.166 0.000 3.615 187 W HA 0.280 4.941 4.660 0.002 0.000 0.319 187 W C -1.616 174.989 176.519 0.143 0.000 1.172 187 W CA -0.558 56.871 57.345 0.140 0.000 1.240 187 W CB 1.343 30.865 29.460 0.103 0.000 1.313 187 W HN 0.610 nan 8.180 nan 0.000 0.487 188 N N 7.112 125.518 118.700 -0.491 0.000 2.314 188 N HA 0.312 5.053 4.740 0.001 0.000 0.294 188 N C -1.587 173.604 175.510 -0.531 0.000 1.029 188 N CA -1.663 51.236 53.050 -0.253 0.000 0.845 188 N CB 3.120 41.575 38.487 -0.052 0.000 1.321 188 N HN 0.109 nan 8.380 nan 0.000 0.481 189 P HA -0.105 nan 4.420 nan 0.000 0.221 189 P C 1.111 178.313 177.300 -0.165 0.000 1.145 189 P CA 0.884 63.975 63.100 -0.016 0.000 0.795 189 P CB 0.757 32.505 31.700 0.080 0.000 0.775 190 V N -1.647 118.106 119.914 -0.269 0.000 2.436 190 V HA -0.070 4.051 4.120 0.001 0.000 0.240 190 V C 2.007 177.707 176.094 -0.656 0.000 1.040 190 V CA 1.400 63.411 62.300 -0.482 0.000 1.052 190 V CB -1.166 30.280 31.823 -0.628 0.000 0.707 190 V HN -0.060 nan 8.190 nan 0.000 0.469 191 Y N 0.711 120.833 120.300 -0.296 0.000 2.457 191 Y HA 0.537 5.088 4.550 0.001 0.000 0.263 191 Y C 1.630 177.247 175.900 -0.472 0.000 1.164 191 Y CA 0.266 58.179 58.100 -0.312 0.000 1.274 191 Y CB -0.290 38.043 38.460 -0.211 0.000 1.097 191 Y HN 0.336 nan 8.280 nan 0.000 0.523 192 G N 1.305 109.649 108.800 -0.760 0.000 2.574 192 G HA2 -0.376 3.585 3.960 0.001 0.000 0.282 192 G HA3 -0.376 3.585 3.960 0.001 0.000 0.282 192 G C -0.222 174.237 174.900 -0.734 0.000 1.257 192 G CA -0.034 44.163 45.100 -1.505 0.000 0.956 192 G HN 0.376 nan 8.290 nan 0.000 0.560 193 N N 1.485 120.029 118.700 -0.259 0.000 2.411 193 N HA 0.258 4.999 4.740 0.001 0.000 0.259 193 N C 1.051 176.590 175.510 0.048 0.000 1.103 193 N CA 0.192 53.292 53.050 0.084 0.000 0.954 193 N CB 0.837 39.530 38.487 0.342 0.000 1.085 193 N HN 0.592 nan 8.380 nan 0.000 0.485 194 Q N 3.696 123.369 119.800 -0.212 0.000 2.247 194 Q HA 0.139 4.480 4.340 0.001 0.000 0.205 194 Q C 1.643 177.248 176.000 -0.657 0.000 0.896 194 Q CA -0.298 55.264 55.803 -0.403 0.000 0.950 194 Q CB 0.560 28.914 28.738 -0.640 0.000 1.054 194 Q HN 0.641 nan 8.270 nan 0.000 0.482 195 L N -0.204 120.662 121.223 -0.594 0.000 1.997 195 L HA -0.246 4.094 4.340 0.001 0.000 0.227 195 L C 0.679 176.910 176.870 -1.065 0.000 1.087 195 L CA 1.763 56.042 54.840 -0.934 0.000 0.797 195 L CB -0.008 41.282 42.059 -1.282 0.000 0.902 195 L HN 0.343 nan 8.230 nan 0.000 0.441 196 F N -1.679 117.728 119.950 -0.905 0.000 2.791 196 F HA 0.289 4.817 4.527 0.001 0.000 0.308 196 F C 0.648 176.375 175.800 -0.122 0.000 1.138 196 F CA -0.423 57.265 58.000 -0.521 0.000 1.294 196 F CB -0.196 38.426 39.000 -0.631 0.000 0.975 196 F HN -0.009 nan 8.300 nan 0.000 0.512 197 M N 1.479 121.090 119.600 0.019 0.000 2.188 197 M HA 0.108 4.589 4.480 0.001 0.000 0.354 197 M C 1.437 177.683 176.300 -0.090 0.000 1.342 197 M CA 0.166 55.473 55.300 0.013 0.000 1.117 197 M CB 1.020 33.597 32.600 -0.039 0.000 1.670 197 M HN 0.256 nan 8.290 nan 0.000 0.466 198 K N 2.754 123.076 120.400 -0.130 0.000 2.021 198 K HA -0.000 4.320 4.320 0.001 0.000 0.205 198 K C 0.324 176.827 176.600 -0.162 0.000 1.047 198 K CA 1.560 57.773 56.287 -0.123 0.000 0.943 198 K CB 0.223 32.650 32.500 -0.122 0.000 0.725 198 K HN 0.845 nan 8.250 nan 0.000 0.439 199 T N -2.737 111.697 114.554 -0.200 0.000 2.916 199 T HA 0.403 4.753 4.350 0.001 0.000 0.292 199 T C 0.511 175.194 174.700 -0.029 0.000 1.055 199 T CA -0.977 61.051 62.100 -0.121 0.000 1.009 199 T CB 2.097 70.942 68.868 -0.039 0.000 1.118 199 T HN 0.086 nan 8.240 nan 0.000 0.497 200 R N 0.454 120.966 120.500 0.020 0.000 2.112 200 R HA 0.195 4.536 4.340 0.001 0.000 0.216 200 R C 0.570 177.147 176.300 0.462 0.000 1.080 200 R CA 0.836 57.027 56.100 0.150 0.000 0.996 200 R CB -0.046 30.150 30.300 -0.173 0.000 0.902 200 R HN 0.643 nan 8.270 nan 0.000 0.449 201 N N -0.549 118.389 118.700 0.396 0.000 2.241 201 N HA 0.112 4.853 4.740 0.001 0.000 0.238 201 N C -0.219 175.575 175.510 0.473 0.000 1.244 201 N CA -0.145 53.182 53.050 0.462 0.000 0.880 201 N CB 1.591 40.240 38.487 0.269 0.000 1.179 201 N HN 0.079 nan 8.380 nan 0.000 0.513 202 G N 0.290 109.381 108.800 0.486 0.000 2.559 202 G HA2 0.110 4.071 3.960 0.001 0.000 0.235 202 G HA3 0.110 4.071 3.960 0.001 0.000 0.235 202 G C 0.887 175.959 174.900 0.286 0.000 1.266 202 G CA -0.121 45.164 45.100 0.308 0.000 0.847 202 G HN 0.271 nan 8.290 nan 0.000 0.583 203 S N 1.513 117.256 115.700 0.071 0.000 2.577 203 S HA 0.114 4.585 4.470 0.001 0.000 0.219 203 S C 1.216 175.792 174.600 -0.040 0.000 0.962 203 S CA -0.230 57.913 58.200 -0.094 0.000 0.921 203 S CB -0.253 62.879 63.200 -0.113 0.000 0.789 203 S HN 0.701 nan 8.310 nan 0.000 0.497 204 M N 1.734 121.370 119.600 0.061 0.000 2.103 204 M HA 0.387 4.868 4.480 0.001 0.000 0.291 204 M C 0.038 176.399 176.300 0.100 0.000 1.216 204 M CA -0.329 54.990 55.300 0.032 0.000 1.132 204 M CB -0.061 32.530 32.600 -0.016 0.000 1.396 204 M HN 0.210 nan 8.290 nan 0.000 0.479 205 K N 0.582 121.005 120.400 0.038 0.000 2.138 205 K HA 0.523 4.844 4.320 0.001 0.000 0.251 205 K C 0.922 177.527 176.600 0.008 0.000 1.015 205 K CA -0.116 56.219 56.287 0.081 0.000 0.917 205 K CB 0.263 32.781 32.500 0.030 0.000 1.021 205 K HN 0.669 nan 8.250 nan 0.000 0.485 206 A N 1.931 124.813 122.820 0.105 0.000 1.892 206 A HA -0.238 4.083 4.320 0.001 0.000 0.218 206 A C 2.402 179.741 177.584 -0.408 0.000 1.188 206 A CA 2.313 54.212 52.037 -0.230 0.000 0.631 206 A CB -1.392 17.669 19.000 0.102 0.000 0.822 206 A HN 0.938 nan 8.150 nan 0.000 0.447 207 A N -0.622 122.127 122.820 -0.117 0.000 2.032 207 A HA -0.174 4.147 4.320 0.001 0.000 0.221 207 A C 1.264 178.825 177.584 -0.038 0.000 1.165 207 A CA 1.919 53.960 52.037 0.006 0.000 0.645 207 A CB -0.421 18.611 19.000 0.054 0.000 0.807 207 A HN 0.447 nan 8.150 nan 0.000 0.453 208 D N -1.331 118.980 120.400 -0.149 0.000 2.388 208 D HA 0.096 4.737 4.640 0.001 0.000 0.221 208 D C 0.335 176.483 176.300 -0.253 0.000 1.133 208 D CA 0.119 54.044 54.000 -0.126 0.000 0.831 208 D CB -0.048 40.706 40.800 -0.077 0.000 0.962 208 D HN 0.404 nan 8.370 nan 0.000 0.502 209 N N -0.002 118.382 118.700 -0.527 0.000 2.401 209 N HA 0.086 4.827 4.740 0.001 0.000 0.264 209 N C -1.244 173.919 175.510 -0.578 0.000 1.238 209 N CA -0.207 52.446 53.050 -0.661 0.000 0.889 209 N CB 0.046 37.800 38.487 -1.222 0.000 1.196 209 N HN -0.185 nan 8.380 nan 0.000 0.511 210 F N 0.313 120.192 119.950 -0.118 0.000 2.450 210 F HA 0.421 4.949 4.527 0.002 0.000 0.332 210 F C 0.370 176.184 175.800 0.023 0.000 1.093 210 F CA -1.279 56.710 58.000 -0.017 0.000 1.003 210 F CB 0.826 39.816 39.000 -0.018 0.000 1.151 210 F HN -0.119 nan 8.300 nan 0.000 0.474 211 L N 2.787 124.183 121.223 0.288 0.000 2.543 211 L HA -0.011 4.329 4.340 0.001 0.000 0.285 211 L C 0.166 177.146 176.870 0.184 0.000 1.236 211 L CA 0.171 55.124 54.840 0.188 0.000 0.871 211 L CB -0.109 42.074 42.059 0.206 0.000 1.121 211 L HN 0.570 nan 8.230 nan 0.000 0.501 212 D N 6.846 127.298 120.400 0.086 0.000 2.371 212 D HA 0.096 4.737 4.640 0.001 0.000 0.256 212 D C -1.549 174.721 176.300 -0.050 0.000 1.193 212 D CA -1.625 52.404 54.000 0.049 0.000 0.881 212 D CB 1.050 41.865 40.800 0.025 0.000 1.143 212 D HN 0.412 nan 8.370 nan 0.000 0.473 213 P HA -0.222 nan 4.420 nan 0.000 0.217 213 P C 0.565 177.746 177.300 -0.200 0.000 1.148 213 P CA 0.983 63.847 63.100 -0.393 0.000 0.834 213 P CB 0.282 31.772 31.700 -0.350 0.000 0.783 214 N N 0.046 118.691 118.700 -0.092 0.000 2.453 214 N HA -0.082 4.659 4.740 0.001 0.000 0.183 214 N C 1.347 176.839 175.510 -0.030 0.000 1.041 214 N CA 0.936 53.957 53.050 -0.048 0.000 0.900 214 N CB -0.340 38.134 38.487 -0.022 0.000 0.961 214 N HN 0.367 nan 8.380 nan 0.000 0.443 215 K N -0.263 120.118 120.400 -0.031 0.000 2.387 215 K HA 0.320 4.641 4.320 0.001 0.000 0.198 215 K C 0.069 176.679 176.600 0.017 0.000 1.022 215 K CA -0.213 56.076 56.287 0.003 0.000 1.128 215 K CB 0.822 33.332 32.500 0.017 0.000 0.853 215 K HN 0.045 nan 8.250 nan 0.000 0.523 216 A N 0.499 123.304 122.820 -0.025 0.000 2.387 216 A HA 0.422 4.742 4.320 0.001 0.000 0.298 216 A C -0.450 177.162 177.584 0.047 0.000 1.165 216 A CA -0.618 51.430 52.037 0.018 0.000 0.814 216 A CB 1.219 20.160 19.000 -0.098 0.000 1.357 216 A HN 0.049 nan 8.150 nan 0.000 0.443 217 S N 0.092 115.888 115.700 0.160 0.000 2.563 217 S HA 0.090 4.560 4.470 0.001 0.000 0.294 217 S C 1.499 176.185 174.600 0.143 0.000 1.279 217 S CA 0.357 58.689 58.200 0.220 0.000 1.069 217 S CB 0.118 63.592 63.200 0.457 0.000 0.828 217 S HN 1.745 nan 8.310 nan 0.000 0.497 218 S N 4.906 120.663 115.700 0.096 0.000 2.474 218 S HA -0.083 4.388 4.470 0.001 0.000 0.235 218 S C 1.522 176.158 174.600 0.060 0.000 0.997 218 S CA 0.706 58.933 58.200 0.044 0.000 0.949 218 S CB -0.428 62.785 63.200 0.023 0.000 0.766 218 S HN 0.660 nan 8.310 nan 0.000 0.517 219 L N 1.044 122.323 121.223 0.094 0.000 2.217 219 L HA 0.198 4.539 4.340 0.001 0.000 0.211 219 L C 2.335 179.358 176.870 0.254 0.000 1.107 219 L CA 1.022 55.886 54.840 0.039 0.000 0.783 219 L CB -0.754 41.154 42.059 -0.252 0.000 0.919 219 L HN 0.327 nan 8.230 nan 0.000 0.442 220 L N -1.303 120.110 121.223 0.317 0.000 2.131 220 L HA -0.210 4.131 4.340 0.001 0.000 0.210 220 L C 2.382 179.389 176.870 0.228 0.000 1.092 220 L CA 1.534 56.586 54.840 0.354 0.000 0.759 220 L CB -0.491 41.671 42.059 0.173 0.000 0.903 220 L HN 0.482 nan 8.230 nan 0.000 0.435 221 S N -2.877 112.874 115.700 0.085 0.000 2.738 221 S HA 0.032 4.503 4.470 0.001 0.000 0.216 221 S C 1.940 176.597 174.600 0.094 0.000 0.968 221 S CA 0.352 58.597 58.200 0.075 0.000 0.879 221 S CB -0.034 63.140 63.200 -0.044 0.000 0.837 221 S HN 0.110 nan 8.310 nan 0.000 0.622 222 S N 1.314 117.044 115.700 0.049 0.000 2.382 222 S HA 0.432 4.903 4.470 0.001 0.000 0.228 222 S C 1.141 175.767 174.600 0.043 0.000 1.027 222 S CA 0.940 59.161 58.200 0.035 0.000 0.991 222 S CB -0.888 62.313 63.200 0.002 0.000 0.823 222 S HN 1.320 nan 8.310 nan 0.000 0.469 223 G N 0.326 109.153 108.800 0.045 0.000 2.408 223 G HA2 0.098 4.059 3.960 0.001 0.000 0.682 223 G HA3 0.098 4.059 3.960 0.001 0.000 0.682 223 G C -1.272 173.519 174.900 -0.182 0.000 1.303 223 G CA -0.731 44.362 45.100 -0.012 0.000 0.966 223 G HN 0.275 nan 8.290 nan 0.000 0.560 224 F N 0.915 120.490 119.950 -0.626 0.000 2.495 224 F HA 0.780 5.307 4.527 0.001 0.000 0.327 224 F C 0.121 175.668 175.800 -0.422 0.000 1.103 224 F CA -0.791 56.786 58.000 -0.706 0.000 0.949 224 F CB 2.391 40.560 39.000 -1.385 0.000 1.142 224 F HN 0.502 nan 8.300 nan 0.000 0.457 225 S N 7.432 122.395 115.700 -1.230 0.000 2.461 225 S HA 0.425 4.896 4.470 0.001 0.000 0.322 225 S C -2.590 171.117 174.600 -1.488 0.000 1.063 225 S CA -1.136 56.474 58.200 -0.984 0.000 1.120 225 S CB 0.900 63.781 63.200 -0.531 0.000 0.968 225 S HN 0.410 nan 8.310 nan 0.000 0.467 226 P HA 0.222 nan 4.420 nan 0.000 0.270 226 P C -0.373 176.309 177.300 -1.030 0.000 1.223 226 P CA 0.031 62.333 63.100 -1.331 0.000 0.785 226 P CB 0.406 31.559 31.700 -0.912 0.000 0.923 227 D N 1.129 120.792 120.400 -1.228 0.000 3.285 227 D HA 0.199 4.840 4.640 0.001 0.000 0.273 227 D C -1.429 174.586 176.300 -0.474 0.000 1.295 227 D CA -0.207 53.421 54.000 -0.619 0.000 0.762 227 D CB -0.588 39.985 40.800 -0.379 0.000 1.379 227 D HN 0.115 nan 8.370 nan 0.000 0.612 228 F N 0.664 120.374 119.950 -0.400 0.000 2.470 228 F HA 0.804 5.332 4.527 0.001 0.000 0.329 228 F C 0.826 176.434 175.800 -0.320 0.000 1.072 228 F CA -1.344 56.251 58.000 -0.675 0.000 0.989 228 F CB 1.903 39.989 39.000 -1.522 0.000 1.193 228 F HN 0.066 nan 8.300 nan 0.000 0.481 229 A N 1.323 124.187 122.820 0.073 0.000 2.355 229 A HA 0.772 5.093 4.320 0.001 0.000 0.317 229 A C -0.882 176.924 177.584 0.370 0.000 1.094 229 A CA -0.557 51.599 52.037 0.198 0.000 0.764 229 A CB 1.343 20.463 19.000 0.201 0.000 1.230 229 A HN 0.674 nan 8.150 nan 0.000 0.448 230 T N 1.623 116.372 114.554 0.324 0.000 2.848 230 T HA 0.534 4.885 4.350 0.001 0.000 0.285 230 T C -0.695 174.132 174.700 0.211 0.000 0.995 230 T CA -0.333 61.988 62.100 0.369 0.000 0.970 230 T CB 1.381 70.473 68.868 0.373 0.000 0.976 230 T HN 0.481 nan 8.240 nan 0.000 0.441 231 V N 4.735 124.752 119.914 0.172 0.000 2.398 231 V HA 0.545 4.666 4.120 0.001 0.000 0.286 231 V C -0.240 175.933 176.094 0.131 0.000 1.026 231 V CA -0.745 61.622 62.300 0.113 0.000 0.868 231 V CB 1.311 33.172 31.823 0.063 0.000 0.982 231 V HN 0.783 nan 8.190 nan 0.000 0.443 232 I N 4.343 125.010 120.570 0.162 0.000 2.433 232 I HA 0.485 4.656 4.170 0.001 0.000 0.292 232 I C 0.367 176.644 176.117 0.266 0.000 1.001 232 I CA -0.289 61.145 61.300 0.224 0.000 1.119 232 I CB 2.406 40.582 38.000 0.293 0.000 1.289 232 I HN 0.730 nan 8.210 nan 0.000 0.438 233 T N 3.134 117.766 114.554 0.131 0.000 2.943 233 T HA 0.794 5.145 4.350 0.001 0.000 0.284 233 T C -0.546 174.017 174.700 -0.229 0.000 1.015 233 T CA -0.765 61.339 62.100 0.008 0.000 1.042 233 T CB 2.173 71.043 68.868 0.003 0.000 1.055 233 T HN 0.455 nan 8.240 nan 0.000 0.500 234 M N 2.502 121.821 119.600 -0.469 0.000 2.322 234 M HA 0.401 4.882 4.480 0.001 0.000 0.286 234 M C -1.647 174.378 176.300 -0.459 0.000 1.111 234 M CA -0.610 54.254 55.300 -0.726 0.000 0.941 234 M CB 1.978 33.447 32.600 -1.885 0.000 1.671 234 M HN 0.811 nan 8.290 nan 0.000 0.470 235 D N 2.767 122.973 120.400 -0.323 0.000 2.458 235 D HA 0.116 4.757 4.640 0.001 0.000 0.243 235 D C 0.627 176.806 176.300 -0.201 0.000 1.146 235 D CA 0.657 54.531 54.000 -0.209 0.000 0.877 235 D CB 0.965 41.676 40.800 -0.150 0.000 1.176 235 D HN 0.729 nan 8.370 nan 0.000 0.461 236 R N 2.354 122.772 120.500 -0.136 0.000 2.235 236 R HA -0.002 4.339 4.340 0.001 0.000 0.213 236 R C 1.164 177.426 176.300 -0.064 0.000 1.059 236 R CA 0.656 56.704 56.100 -0.088 0.000 0.997 236 R CB 0.265 30.537 30.300 -0.045 0.000 0.884 236 R HN 0.405 nan 8.270 nan 0.000 0.462 237 K N 0.024 120.383 120.400 -0.069 0.000 2.404 237 K HA 0.153 4.474 4.320 0.001 0.000 0.194 237 K C 0.271 176.842 176.600 -0.049 0.000 1.023 237 K CA 0.056 56.315 56.287 -0.048 0.000 1.094 237 K CB 0.692 33.166 32.500 -0.043 0.000 0.841 237 K HN 0.040 nan 8.250 nan 0.000 0.523 238 A N 1.574 124.350 122.820 -0.073 0.000 2.546 238 A HA -0.015 4.306 4.320 0.001 0.000 0.243 238 A C 1.570 179.134 177.584 -0.032 0.000 1.063 238 A CA 0.465 52.463 52.037 -0.064 0.000 0.757 238 A CB 0.376 19.314 19.000 -0.104 0.000 0.991 238 A HN 0.244 nan 8.150 nan 0.000 0.503 239 S N 1.834 117.523 115.700 -0.018 0.000 2.359 239 S HA -0.148 4.323 4.470 0.001 0.000 0.224 239 S C 1.118 175.725 174.600 0.012 0.000 1.035 239 S CA 1.754 59.953 58.200 -0.002 0.000 1.018 239 S CB -0.235 62.965 63.200 -0.000 0.000 0.876 239 S HN 0.725 nan 8.310 nan 0.000 0.448 240 K N 1.313 121.724 120.400 0.017 0.000 2.264 240 K HA 0.195 4.516 4.320 0.001 0.000 0.277 240 K C -0.047 176.595 176.600 0.070 0.000 1.067 240 K CA -0.370 55.944 56.287 0.044 0.000 0.900 240 K CB 0.559 33.088 32.500 0.048 0.000 1.124 240 K HN 0.208 nan 8.250 nan 0.000 0.469 241 Q N 2.947 122.810 119.800 0.104 0.000 2.212 241 Q HA 0.029 4.370 4.340 0.001 0.000 0.213 241 Q C -0.470 175.744 176.000 0.357 0.000 0.874 241 Q CA 0.219 56.139 55.803 0.196 0.000 0.965 241 Q CB 0.700 29.534 28.738 0.159 0.000 1.074 241 Q HN 0.592 nan 8.270 nan 0.000 0.473 242 Q N -0.070 119.887 119.800 0.261 0.000 2.342 242 Q HA 0.605 4.946 4.340 0.001 0.000 0.267 242 Q C -0.621 175.530 176.000 0.252 0.000 1.038 242 Q CA -0.431 55.508 55.803 0.225 0.000 0.832 242 Q CB 1.823 30.627 28.738 0.111 0.000 1.323 242 Q HN -0.207 nan 8.270 nan 0.000 0.448 243 T N 1.821 116.515 114.554 0.232 0.000 2.952 243 T HA 0.453 4.804 4.350 0.001 0.000 0.305 243 T C -0.692 174.087 174.700 0.132 0.000 1.064 243 T CA -0.765 61.474 62.100 0.232 0.000 1.008 243 T CB 1.218 70.340 68.868 0.423 0.000 1.078 243 T HN 0.403 nan 8.240 nan 0.000 0.459 244 N N 1.884 120.654 118.700 0.116 0.000 2.456 244 N HA 0.700 5.441 4.740 0.001 0.000 0.296 244 N C -0.978 174.598 175.510 0.110 0.000 1.102 244 N CA -0.529 52.577 53.050 0.095 0.000 0.924 244 N CB 2.130 40.662 38.487 0.075 0.000 1.186 244 N HN 0.622 nan 8.380 nan 0.000 0.492 245 I N 0.144 120.789 120.570 0.126 0.000 2.752 245 I HA 0.256 4.427 4.170 0.001 0.000 0.295 245 I C -1.536 174.696 176.117 0.192 0.000 1.219 245 I CA -0.677 60.708 61.300 0.141 0.000 1.030 245 I CB 2.114 40.186 38.000 0.119 0.000 1.259 245 I HN 0.262 nan 8.210 nan 0.000 0.423 246 D N 6.744 127.246 120.400 0.170 0.000 2.278 246 D HA 0.432 5.073 4.640 0.001 0.000 0.245 246 D C -0.867 175.569 176.300 0.226 0.000 1.052 246 D CA -0.111 54.001 54.000 0.187 0.000 0.834 246 D CB 2.768 43.642 40.800 0.122 0.000 1.194 246 D HN 0.107 nan 8.370 nan 0.000 0.481 247 V N 3.176 123.275 119.914 0.309 0.000 2.417 247 V HA 0.429 4.550 4.120 0.001 0.000 0.291 247 V C -0.127 176.167 176.094 0.334 0.000 1.024 247 V CA -0.719 61.781 62.300 0.334 0.000 0.861 247 V CB 1.489 33.555 31.823 0.404 0.000 0.985 247 V HN 0.333 nan 8.190 nan 0.000 0.436 248 I N 5.195 125.957 120.570 0.321 0.000 2.418 248 I HA 0.470 4.641 4.170 0.001 0.000 0.287 248 I C -0.931 175.423 176.117 0.395 0.000 1.008 248 I CA -0.431 61.054 61.300 0.307 0.000 1.104 248 I CB 1.492 39.605 38.000 0.189 0.000 1.264 248 I HN 0.380 nan 8.210 nan 0.000 0.438 249 Y N 4.327 124.717 120.300 0.150 0.000 2.342 249 Y HA 0.640 5.191 4.550 0.001 0.000 0.334 249 Y C 0.244 176.235 175.900 0.152 0.000 1.067 249 Y CA -0.794 57.410 58.100 0.175 0.000 1.128 249 Y CB 1.429 39.980 38.460 0.151 0.000 1.200 249 Y HN 0.524 nan 8.280 nan 0.000 0.464 250 E N 2.031 122.392 120.200 0.267 0.000 2.393 250 E HA 0.572 4.923 4.350 0.001 0.000 0.273 250 E C -1.278 175.432 176.600 0.183 0.000 0.918 250 E CA -1.283 55.231 56.400 0.190 0.000 0.773 250 E CB 3.105 32.883 29.700 0.129 0.000 1.275 250 E HN 0.434 nan 8.360 nan 0.000 0.451 251 R N 1.708 122.271 120.500 0.106 0.000 2.514 251 R HA 0.428 4.769 4.340 0.001 0.000 0.296 251 R C -1.804 174.469 176.300 -0.045 0.000 1.012 251 R CA -0.475 55.630 56.100 0.007 0.000 0.897 251 R CB 1.438 31.767 30.300 0.048 0.000 1.184 251 R HN 0.269 nan 8.270 nan 0.000 0.440 252 V N 5.165 125.004 119.914 -0.125 0.000 2.398 252 V HA 0.512 4.633 4.120 0.001 0.000 0.286 252 V C 0.089 176.066 176.094 -0.196 0.000 1.026 252 V CA -0.634 61.597 62.300 -0.114 0.000 0.868 252 V CB 1.531 33.286 31.823 -0.113 0.000 0.982 252 V HN 0.720 nan 8.190 nan 0.000 0.443 253 R N 2.446 122.874 120.500 -0.119 0.000 2.589 253 R HA 0.571 4.911 4.340 0.001 0.000 0.293 253 R C -1.265 174.881 176.300 -0.256 0.000 0.963 253 R CA -0.839 55.156 56.100 -0.176 0.000 0.905 253 R CB 1.777 32.113 30.300 0.059 0.000 1.144 253 R HN 0.632 nan 8.270 nan 0.000 0.459 254 D N 0.068 120.087 120.400 -0.634 0.000 2.385 254 D HA 0.156 4.797 4.640 0.001 0.000 0.254 254 D C -0.974 175.255 176.300 -0.119 0.000 1.053 254 D CA -0.139 53.547 54.000 -0.523 0.000 0.992 254 D CB 1.178 41.483 40.800 -0.825 0.000 1.145 254 D HN 0.297 nan 8.370 nan 0.000 0.523 255 D N 0.344 120.782 120.400 0.064 0.000 2.454 255 D HA 0.120 4.760 4.640 0.001 0.000 0.247 255 D C -1.609 174.953 176.300 0.436 0.000 1.129 255 D CA -0.556 53.599 54.000 0.258 0.000 0.877 255 D CB -0.020 40.755 40.800 -0.042 0.000 1.082 255 D HN 0.237 nan 8.370 nan 0.000 0.537 256 Y N 3.404 123.982 120.300 0.463 0.000 2.367 256 Y HA 0.351 4.902 4.550 0.001 0.000 0.342 256 Y C -0.457 175.675 175.900 0.388 0.000 0.979 256 Y CA -0.378 57.968 58.100 0.410 0.000 1.161 256 Y CB 0.647 39.346 38.460 0.398 0.000 1.155 256 Y HN 0.266 nan 8.280 nan 0.000 0.503 257 Q N 6.384 126.168 119.800 -0.026 0.000 2.306 257 Q HA 0.605 4.946 4.340 0.001 0.000 0.265 257 Q C -1.410 174.585 176.000 -0.009 0.000 1.022 257 Q CA -1.052 54.830 55.803 0.132 0.000 0.853 257 Q CB 2.941 31.799 28.738 0.199 0.000 1.327 257 Q HN 0.690 nan 8.270 nan 0.000 0.449 258 L N 2.469 123.799 121.223 0.179 0.000 2.354 258 L HA 0.594 4.935 4.340 0.001 0.000 0.269 258 L C -0.595 176.490 176.870 0.358 0.000 1.005 258 L CA -0.875 54.043 54.840 0.129 0.000 0.819 258 L CB 1.734 43.714 42.059 -0.131 0.000 1.311 258 L HN 0.744 nan 8.230 nan 0.000 0.423 259 H N 0.441 119.729 119.070 0.363 0.000 2.996 259 H HA 0.176 4.733 4.556 0.002 0.000 0.368 259 H C -2.024 173.415 175.328 0.184 0.000 1.185 259 H CA -0.847 55.386 56.048 0.308 0.000 1.160 259 H CB 1.530 31.380 29.762 0.147 0.000 1.820 259 H HN 0.741 nan 8.280 nan 0.000 0.547 260 W N 5.525 126.700 121.300 -0.209 0.000 2.322 260 W HA 0.124 4.784 4.660 0.001 0.000 0.307 260 W C 0.294 176.673 176.519 -0.232 0.000 1.220 260 W CA 0.302 57.276 57.345 -0.620 0.000 1.210 260 W CB 1.683 30.674 29.460 -0.782 0.000 1.223 260 W HN 0.938 nan 8.180 nan 0.000 0.511 261 T N 0.046 114.119 114.554 -0.801 0.000 2.851 261 T HA -0.093 4.258 4.350 0.001 0.000 0.262 261 T C 1.286 175.687 174.700 -0.498 0.000 1.043 261 T CA 1.892 63.701 62.100 -0.485 0.000 1.140 261 T CB -0.074 68.490 68.868 -0.507 0.000 0.872 261 T HN 0.768 nan 8.240 nan 0.000 0.446 262 S N -0.850 114.239 115.700 -1.017 0.000 4.147 262 S HA -0.117 4.354 4.470 0.001 0.000 0.104 262 S C 1.239 175.614 174.600 -0.375 0.000 0.835 262 S CA 0.673 58.667 58.200 -0.343 0.000 1.039 262 S CB -1.680 61.446 63.200 -0.123 0.000 0.602 262 S HN 0.875 nan 8.310 nan 0.000 0.742 263 T N 0.338 114.387 114.554 -0.841 0.000 2.986 263 T HA 0.443 4.794 4.350 0.001 0.000 0.264 263 T C 0.116 174.303 174.700 -0.856 0.000 0.964 263 T CA 0.542 62.300 62.100 -0.569 0.000 0.895 263 T CB -0.045 68.626 68.868 -0.328 0.000 1.163 263 T HN 1.022 nan 8.240 nan 0.000 0.517 264 N N -0.897 116.929 118.700 -1.456 0.000 3.355 264 N HA 0.149 4.890 4.740 0.001 0.000 0.238 264 N C -1.929 172.968 175.510 -1.021 0.000 1.466 264 N CA -0.823 51.616 53.050 -1.020 0.000 0.882 264 N CB 0.272 38.488 38.487 -0.451 0.000 1.406 264 N HN 0.203 nan 8.380 nan 0.000 0.500 265 W N 0.562 121.710 121.300 -0.254 0.000 2.313 265 W HA 0.524 5.185 4.660 0.001 0.000 0.328 265 W C 0.599 176.972 176.519 -0.243 0.000 1.197 265 W CA -0.137 57.111 57.345 -0.162 0.000 1.235 265 W CB 0.949 30.410 29.460 0.003 0.000 1.158 265 W HN 0.432 nan 8.180 nan 0.000 0.578 266 K N 1.727 122.042 120.400 -0.141 0.000 2.507 266 K HA 0.606 4.927 4.320 0.001 0.000 0.251 266 K C -0.294 176.169 176.600 -0.228 0.000 0.943 266 K CA -0.562 55.545 56.287 -0.299 0.000 0.794 266 K CB 1.199 33.380 32.500 -0.532 0.000 1.188 266 K HN 0.636 nan 8.250 nan 0.000 0.428 267 G N 1.109 109.826 108.800 -0.139 0.000 2.441 267 G HA2 0.648 4.609 3.960 0.001 0.000 0.334 267 G HA3 0.648 4.609 3.960 0.001 0.000 0.334 267 G C -0.889 173.986 174.900 -0.042 0.000 1.161 267 G CA -0.579 44.407 45.100 -0.190 0.000 0.935 267 G HN 0.579 nan 8.290 nan 0.000 0.488 268 T N -1.788 112.719 114.554 -0.078 0.000 2.900 268 T HA 0.593 4.943 4.350 0.001 0.000 0.303 268 T C -1.122 173.660 174.700 0.135 0.000 1.142 268 T CA -1.014 61.210 62.100 0.206 0.000 1.007 268 T CB 2.221 71.255 68.868 0.277 0.000 1.156 268 T HN 0.520 nan 8.240 nan 0.000 0.490 269 N N 0.434 119.298 118.700 0.273 0.000 2.399 269 N HA 0.507 5.248 4.740 0.001 0.000 0.284 269 N C -1.268 174.367 175.510 0.208 0.000 1.025 269 N CA -0.345 52.905 53.050 0.332 0.000 0.885 269 N CB 1.970 40.732 38.487 0.459 0.000 1.339 269 N HN 0.728 nan 8.380 nan 0.000 0.487 270 T N 3.270 117.913 114.554 0.149 0.000 2.744 270 T HA 0.296 4.647 4.350 0.001 0.000 0.291 270 T C -0.116 174.567 174.700 -0.029 0.000 0.957 270 T CA -0.472 61.641 62.100 0.021 0.000 1.002 270 T CB 0.390 69.219 68.868 -0.064 0.000 0.919 270 T HN 0.319 nan 8.240 nan 0.000 0.468 271 K N 2.477 122.855 120.400 -0.037 0.000 2.270 271 K HA 0.191 4.512 4.320 0.001 0.000 0.276 271 K C -0.098 176.411 176.600 -0.152 0.000 1.023 271 K CA -0.655 55.586 56.287 -0.077 0.000 0.955 271 K CB 0.387 32.869 32.500 -0.030 0.000 0.975 271 K HN 0.529 nan 8.250 nan 0.000 0.471 272 D N 1.704 121.990 120.400 -0.190 0.000 2.701 272 D HA -0.189 4.452 4.640 0.001 0.000 0.235 272 D C 0.778 176.921 176.300 -0.262 0.000 1.155 272 D CA 0.737 54.622 54.000 -0.191 0.000 0.649 272 D CB -0.457 40.266 40.800 -0.129 0.000 1.050 272 D HN 0.476 nan 8.370 nan 0.000 0.425 273 K N -0.991 119.163 120.400 -0.410 0.000 2.026 273 K HA -0.081 4.240 4.320 0.001 0.000 0.208 273 K C 0.695 176.821 176.600 -0.790 0.000 1.048 273 K CA 1.219 57.047 56.287 -0.764 0.000 0.929 273 K CB 0.177 31.862 32.500 -1.358 0.000 0.713 273 K HN 0.429 nan 8.250 nan 0.000 0.439 274 W N -0.151 121.055 121.300 -0.156 0.000 2.820 274 W HA 0.323 4.983 4.660 0.001 0.000 0.350 274 W C -0.723 175.725 176.519 -0.118 0.000 1.116 274 W CA -0.600 56.667 57.345 -0.131 0.000 1.146 274 W CB 1.248 30.617 29.460 -0.152 0.000 1.433 274 W HN -0.296 nan 8.180 nan 0.000 0.561 275 T N 1.759 116.407 114.554 0.158 0.000 3.143 275 T HA 0.152 4.503 4.350 0.001 0.000 0.312 275 T C -1.092 173.652 174.700 0.073 0.000 0.986 275 T CA -0.625 61.518 62.100 0.072 0.000 1.024 275 T CB 1.509 70.397 68.868 0.033 0.000 1.030 275 T HN 0.089 nan 8.240 nan 0.000 0.448 276 D N 2.910 123.346 120.400 0.059 0.000 2.373 276 D HA 0.245 4.885 4.640 0.001 0.000 0.227 276 D C 0.076 176.420 176.300 0.072 0.000 1.091 276 D CA -0.428 53.604 54.000 0.054 0.000 0.840 276 D CB 1.620 42.445 40.800 0.042 0.000 1.060 276 D HN 0.277 nan 8.370 nan 0.000 0.502 277 R N 1.192 121.732 120.500 0.066 0.000 2.295 277 R HA 0.363 4.704 4.340 0.001 0.000 0.324 277 R C -0.850 175.495 176.300 0.076 0.000 0.968 277 R CA -0.455 55.693 56.100 0.081 0.000 0.837 277 R CB 1.054 31.393 30.300 0.066 0.000 1.133 277 R HN 0.213 nan 8.270 nan 0.000 0.450 278 S N 2.557 118.322 115.700 0.109 0.000 2.669 278 S HA 0.296 4.767 4.470 0.001 0.000 0.315 278 S C -1.178 173.487 174.600 0.109 0.000 1.106 278 S CA -0.429 57.818 58.200 0.078 0.000 1.107 278 S CB 1.227 64.459 63.200 0.054 0.000 0.990 278 S HN 0.584 nan 8.310 nan 0.000 0.471 279 S N 3.353 119.097 115.700 0.073 0.000 2.549 279 S HA 0.675 5.145 4.470 0.001 0.000 0.297 279 S C -0.974 173.648 174.600 0.037 0.000 1.115 279 S CA -0.494 57.759 58.200 0.087 0.000 1.059 279 S CB 1.381 64.626 63.200 0.075 0.000 1.046 279 S HN 0.831 nan 8.310 nan 0.000 0.506 280 E N 1.314 121.544 120.200 0.051 0.000 2.343 280 E HA 0.407 4.758 4.350 0.001 0.000 0.278 280 E C -1.448 175.096 176.600 -0.093 0.000 0.910 280 E CA -0.816 55.539 56.400 -0.076 0.000 0.757 280 E CB 1.280 30.871 29.700 -0.182 0.000 1.218 280 E HN 0.477 nan 8.360 nan 0.000 0.435 281 R N 3.088 123.480 120.500 -0.181 0.000 2.221 281 R HA 0.328 4.669 4.340 0.001 0.000 0.327 281 R C -1.941 174.203 176.300 -0.260 0.000 1.033 281 R CA 0.074 56.108 56.100 -0.110 0.000 0.887 281 R CB 0.164 30.428 30.300 -0.060 0.000 1.057 281 R HN 0.386 nan 8.270 nan 0.000 0.455 282 Y N 2.565 122.866 120.300 0.002 0.000 2.468 282 Y HA 0.451 5.002 4.550 0.001 0.000 0.342 282 Y C 0.261 176.140 175.900 -0.034 0.000 1.021 282 Y CA -0.769 57.317 58.100 -0.024 0.000 1.079 282 Y CB 1.734 40.172 38.460 -0.036 0.000 1.226 282 Y HN 0.238 nan 8.280 nan 0.000 0.460 283 K N 3.574 124.034 120.400 0.101 0.000 2.235 283 K HA 0.495 4.816 4.320 0.001 0.000 0.266 283 K C -1.391 175.191 176.600 -0.030 0.000 0.980 283 K CA -0.366 55.939 56.287 0.030 0.000 0.849 283 K CB 0.823 33.327 32.500 0.006 0.000 1.098 283 K HN 0.724 nan 8.250 nan 0.000 0.445 284 I N 3.045 123.576 120.570 -0.066 0.000 2.355 284 I HA 0.126 4.297 4.170 0.001 0.000 0.288 284 I C -0.082 175.914 176.117 -0.202 0.000 0.999 284 I CA -0.566 60.613 61.300 -0.201 0.000 1.163 284 I CB 1.510 39.295 38.000 -0.358 0.000 1.316 284 I HN 0.346 nan 8.210 nan 0.000 0.454 285 D N 6.041 126.313 120.400 -0.212 0.000 2.460 285 D HA 0.147 4.788 4.640 0.001 0.000 0.232 285 D C 0.367 176.518 176.300 -0.248 0.000 1.079 285 D CA -0.446 53.462 54.000 -0.154 0.000 0.864 285 D CB 0.783 41.507 40.800 -0.126 0.000 1.048 285 D HN 0.388 nan 8.370 nan 0.000 0.523 286 W N 2.362 123.669 121.300 0.013 0.000 2.465 286 W HA 0.011 4.672 4.660 0.001 0.000 0.268 286 W C 1.931 178.393 176.519 -0.095 0.000 1.242 286 W CA 0.142 57.501 57.345 0.023 0.000 1.248 286 W CB 0.252 29.773 29.460 0.102 0.000 1.118 286 W HN 0.482 nan 8.180 nan 0.000 0.587 287 E N 0.094 120.350 120.200 0.092 0.000 2.102 287 E HA -0.073 4.278 4.350 0.001 0.000 0.190 287 E C 1.856 178.408 176.600 -0.081 0.000 0.971 287 E CA 0.765 57.179 56.400 0.023 0.000 0.821 287 E CB -0.069 29.654 29.700 0.037 0.000 0.777 287 E HN 0.217 nan 8.360 nan 0.000 0.460 288 K N 0.558 120.870 120.400 -0.147 0.000 2.305 288 K HA 0.012 4.333 4.320 0.001 0.000 0.199 288 K C -0.286 176.111 176.600 -0.339 0.000 1.047 288 K CA 0.279 56.458 56.287 -0.181 0.000 0.976 288 K CB 0.344 32.758 32.500 -0.144 0.000 0.765 288 K HN 0.014 nan 8.250 nan 0.000 0.474 289 E N 1.488 121.295 120.200 -0.655 0.000 2.260 289 E HA -0.195 4.156 4.350 0.001 0.000 0.204 289 E C -1.043 174.911 176.600 -1.075 0.000 1.319 289 E CA 0.638 56.182 56.400 -1.427 0.000 0.679 289 E CB -1.359 27.891 29.700 -0.749 0.000 1.158 289 E HN 0.554 nan 8.360 nan 0.000 0.376 290 E N -0.111 119.591 120.200 -0.830 0.000 2.392 290 E HA 0.657 5.008 4.350 0.001 0.000 0.279 290 E C -0.787 175.655 176.600 -0.264 0.000 0.964 290 E CA -1.033 55.236 56.400 -0.218 0.000 0.777 290 E CB 1.710 31.356 29.700 -0.090 0.000 1.249 290 E HN 0.062 nan 8.360 nan 0.000 0.449 291 M N 2.004 121.299 119.600 -0.509 0.000 2.321 291 M HA 0.409 4.890 4.480 0.001 0.000 0.315 291 M C -1.145 175.080 176.300 -0.124 0.000 1.052 291 M CA -0.450 54.571 55.300 -0.465 0.000 0.936 291 M CB 2.391 34.422 32.600 -0.948 0.000 1.639 291 M HN 0.850 nan 8.290 nan 0.000 0.433 292 T N 0.025 114.576 114.554 -0.005 0.000 2.906 292 T HA 0.746 5.097 4.350 0.001 0.000 0.295 292 T C -0.920 173.825 174.700 0.075 0.000 1.061 292 T CA -0.960 61.175 62.100 0.058 0.000 1.000 292 T CB 1.865 70.741 68.868 0.014 0.000 1.103 292 T HN 0.743 nan 8.240 nan 0.000 0.486 293 N N 0.000 118.707 118.700 0.012 0.000 1.763 293 N HA 0.000 4.741 4.740 0.001 0.000 0.220 293 N CA 0.000 52.945 53.050 -0.175 0.000 0.885 293 N CB 0.000 38.226 38.487 -0.434 0.000 1.341 293 N HN 0.000 nan 8.380 nan 0.000 0.667