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 3m2l_1_C DATA FIRST_RESID 1 DATA SEQUENCE ADSDINIKTG TTDIGSNTTV KTGDLVTYDK ENGMHKKVFY SFIDDKNHNK DATA SEQUENCE KLLVIRTKGT IAGQYRVYSE EGANKSGLAW PSAFKVQLQL PDNEVAQISD DATA SEQUENCE YYPRNSIDTK EYFSTLTYGF NGNVTGDDTG KIGGLIGANV SIGHTLKYVQ DATA SEQUENCE PDFKTILESP TDKKVGWKVI FNNMVNQNWG PYDRDSWNPV YGNQLFMKTR DATA SEQUENCE NGSMKAADNF LDPNKASSLL SSGFSPDFAT VITMDRKASK QQTNIDVIYE DATA SEQUENCE RVRDDYQLHW TSTNWKGTNT KDKWTDRSSE RYKIDWEKEE MTN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.004 0.000 1.274 1 A CA 0.000 52.040 52.037 0.006 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 D N 0.996 121.397 120.400 0.002 0.000 2.158 2 D HA -0.183 4.458 4.640 0.001 0.000 0.197 2 D C 2.237 178.538 176.300 0.002 0.000 0.995 2 D CA 2.152 56.153 54.000 0.002 0.000 0.846 2 D CB -0.165 40.635 40.800 -0.001 0.000 0.941 2 D HN 0.734 nan 8.370 nan 0.000 0.456 3 S N 0.805 116.506 115.700 0.002 0.000 2.399 3 S HA -0.156 4.315 4.470 0.001 0.000 0.231 3 S C 1.492 176.095 174.600 0.004 0.000 1.022 3 S CA 0.929 59.130 58.200 0.003 0.000 0.983 3 S CB -0.117 63.084 63.200 0.002 0.000 0.803 3 S HN 0.080 nan 8.310 nan 0.000 0.480 4 D N 2.370 122.773 120.400 0.005 0.000 2.218 4 D HA -0.033 4.607 4.640 0.001 0.000 0.204 4 D C 1.535 177.839 176.300 0.005 0.000 0.976 4 D CA 1.352 55.355 54.000 0.006 0.000 0.853 4 D CB -0.243 40.561 40.800 0.007 0.000 0.939 4 D HN 0.765 nan 8.370 nan 0.000 0.481 5 I N -2.397 118.176 120.570 0.005 0.000 3.736 5 I HA 0.241 4.411 4.170 0.001 0.000 0.338 5 I C -0.753 175.367 176.117 0.005 0.000 1.558 5 I CA -0.489 60.814 61.300 0.005 0.000 1.147 5 I CB -0.494 37.510 38.000 0.006 0.000 1.275 5 I HN -0.287 nan 8.210 nan 0.000 0.454 6 N N 1.282 119.984 118.700 0.004 0.000 2.725 6 N HA -0.175 4.566 4.740 0.001 0.000 0.249 6 N C -0.551 174.961 175.510 0.003 0.000 1.103 6 N CA 0.871 53.923 53.050 0.004 0.000 0.707 6 N CB -1.371 37.118 38.487 0.004 0.000 1.043 6 N HN 0.587 nan 8.380 nan 0.000 0.553 7 I N 0.146 120.718 120.570 0.003 0.000 2.441 7 I HA 0.162 4.332 4.170 0.001 0.000 0.295 7 I C 0.690 176.808 176.117 0.002 0.000 0.994 7 I CA -0.980 60.322 61.300 0.003 0.000 1.144 7 I CB 1.690 39.692 38.000 0.003 0.000 1.314 7 I HN 0.026 nan 8.210 nan 0.000 0.445 8 K N 4.294 124.695 120.400 0.001 0.000 2.491 8 K HA 0.041 4.362 4.320 0.001 0.000 0.279 8 K C -0.267 176.332 176.600 -0.001 0.000 1.026 8 K CA 0.036 56.323 56.287 0.000 0.000 1.070 8 K CB 0.382 32.883 32.500 0.001 0.000 0.887 8 K HN 0.590 nan 8.250 nan 0.000 0.481 9 T N 3.382 117.935 114.554 -0.002 0.000 2.891 9 T HA 0.064 4.415 4.350 0.001 0.000 0.296 9 T C 1.189 175.885 174.700 -0.006 0.000 1.025 9 T CA 1.090 63.187 62.100 -0.005 0.000 1.149 9 T CB 0.380 69.245 68.868 -0.005 0.000 1.007 9 T HN 0.896 nan 8.240 nan 0.000 0.528 10 G N 3.058 111.853 108.800 -0.009 0.000 2.212 10 G HA2 -0.349 3.612 3.960 0.001 0.000 0.266 10 G HA3 -0.349 3.612 3.960 0.001 0.000 0.266 10 G C 1.192 176.086 174.900 -0.010 0.000 0.978 10 G CA 0.629 45.722 45.100 -0.012 0.000 0.632 10 G HN 0.751 nan 8.290 nan 0.000 0.537 11 T N 0.867 115.418 114.554 -0.005 0.000 2.737 11 T HA -0.106 4.245 4.350 0.001 0.000 0.269 11 T C 2.491 177.191 174.700 -0.002 0.000 1.040 11 T CA 2.827 64.926 62.100 -0.002 0.000 1.142 11 T CB -0.370 68.498 68.868 0.001 0.000 0.861 11 T HN 1.164 nan 8.240 nan 0.000 0.456 12 T N -1.030 113.522 114.554 -0.004 0.000 3.069 12 T HA 0.151 4.502 4.350 0.001 0.000 0.252 12 T C 0.158 174.847 174.700 -0.019 0.000 1.053 12 T CA -0.481 61.617 62.100 -0.003 0.000 0.964 12 T CB 0.069 68.938 68.868 0.002 0.000 1.005 12 T HN 0.064 nan 8.240 nan 0.000 0.532 13 D N 1.388 121.772 120.400 -0.027 0.000 2.339 13 D HA 0.390 5.031 4.640 0.001 0.000 0.245 13 D C 0.141 176.403 176.300 -0.063 0.000 1.115 13 D CA -0.343 53.629 54.000 -0.047 0.000 0.917 13 D CB 1.276 42.052 40.800 -0.039 0.000 1.192 13 D HN 0.320 nan 8.370 nan 0.000 0.428 14 I N -0.046 120.460 120.570 -0.106 0.000 2.499 14 I HA 0.378 4.549 4.170 0.001 0.000 0.296 14 I C 1.470 177.544 176.117 -0.071 0.000 0.992 14 I CA 0.230 61.447 61.300 -0.137 0.000 1.297 14 I CB 1.574 39.393 38.000 -0.302 0.000 1.410 14 I HN 0.656 nan 8.210 nan 0.000 0.507 15 G N 2.934 111.710 108.800 -0.039 0.000 2.380 15 G HA2 -0.219 3.742 3.960 0.001 0.000 0.197 15 G HA3 -0.219 3.742 3.960 0.001 0.000 0.197 15 G C 0.264 175.168 174.900 0.008 0.000 1.001 15 G CA -0.018 45.078 45.100 -0.006 0.000 0.668 15 G HN 0.758 nan 8.290 nan 0.000 0.483 16 S N 1.004 116.705 115.700 0.003 0.000 2.573 16 S HA 0.377 4.847 4.470 0.001 0.000 0.277 16 S C 0.856 175.466 174.600 0.017 0.000 1.346 16 S CA 0.773 58.978 58.200 0.009 0.000 1.034 16 S CB 0.701 63.905 63.200 0.005 0.000 0.879 16 S HN 0.953 nan 8.310 nan 0.000 0.528 17 N N 0.452 119.162 118.700 0.017 0.000 2.714 17 N HA -0.140 4.601 4.740 0.001 0.000 0.252 17 N C -0.881 174.646 175.510 0.028 0.000 1.014 17 N CA 1.435 54.497 53.050 0.021 0.000 0.735 17 N CB -1.662 36.837 38.487 0.019 0.000 0.924 17 N HN 0.814 nan 8.380 nan 0.000 0.540 18 T N -0.185 114.388 114.554 0.031 0.000 2.952 18 T HA 0.281 4.631 4.350 0.001 0.000 0.305 18 T C 0.031 174.757 174.700 0.043 0.000 1.064 18 T CA -0.458 61.667 62.100 0.042 0.000 1.008 18 T CB 2.105 71.004 68.868 0.051 0.000 1.078 18 T HN -0.078 nan 8.240 nan 0.000 0.459 19 T N 2.893 117.475 114.554 0.046 0.000 2.729 19 T HA 0.410 4.760 4.350 0.001 0.000 0.296 19 T C 0.259 174.997 174.700 0.063 0.000 0.928 19 T CA -0.351 61.776 62.100 0.045 0.000 1.045 19 T CB 0.313 69.203 68.868 0.036 0.000 0.902 19 T HN 0.340 nan 8.240 nan 0.000 0.500 20 V N 5.551 125.504 119.914 0.065 0.000 2.439 20 V HA 0.362 4.483 4.120 0.001 0.000 0.282 20 V C 0.218 176.363 176.094 0.085 0.000 1.039 20 V CA -0.801 61.552 62.300 0.088 0.000 0.913 20 V CB 1.263 33.132 31.823 0.077 0.000 0.983 20 V HN 0.609 nan 8.190 nan 0.000 0.460 21 K N 3.696 124.177 120.400 0.136 0.000 2.265 21 K HA 0.551 4.871 4.320 0.001 0.000 0.267 21 K C 0.074 176.744 176.600 0.117 0.000 0.994 21 K CA -0.249 56.115 56.287 0.129 0.000 0.860 21 K CB 1.772 34.361 32.500 0.149 0.000 1.099 21 K HN 0.940 nan 8.250 nan 0.000 0.448 22 T N -1.276 113.225 114.554 -0.089 0.000 2.926 22 T HA 0.887 5.238 4.350 0.001 0.000 0.289 22 T C 0.184 174.430 174.700 -0.756 0.000 1.054 22 T CA -0.995 60.826 62.100 -0.464 0.000 1.015 22 T CB 2.291 70.915 68.868 -0.406 0.000 1.167 22 T HN 0.498 nan 8.240 nan 0.000 0.526 23 G N 0.037 107.934 108.800 -1.504 0.000 2.673 23 G HA2 0.546 4.507 3.960 0.001 0.000 0.292 23 G HA3 0.546 4.507 3.960 0.001 0.000 0.292 23 G C -2.227 172.134 174.900 -0.898 0.000 1.450 23 G CA -0.705 43.670 45.100 -1.207 0.000 0.837 23 G HN 0.720 nan 8.290 nan 0.000 0.505 24 D N 0.038 120.264 120.400 -0.290 0.000 2.498 24 D HA 0.593 5.233 4.640 0.001 0.000 0.247 24 D C -1.061 175.272 176.300 0.055 0.000 1.070 24 D CA -0.296 53.673 54.000 -0.052 0.000 0.842 24 D CB 2.530 43.355 40.800 0.042 0.000 1.361 24 D HN 0.066 nan 8.370 nan 0.000 0.484 25 L N 2.691 123.971 121.223 0.096 0.000 2.446 25 L HA 0.357 4.698 4.340 0.001 0.000 0.268 25 L C -0.651 176.276 176.870 0.095 0.000 0.975 25 L CA -0.835 54.089 54.840 0.139 0.000 0.848 25 L CB 1.682 43.886 42.059 0.242 0.000 1.225 25 L HN 0.115 nan 8.230 nan 0.000 0.410 26 V N 2.528 122.485 119.914 0.071 0.000 2.513 26 V HA 0.787 4.908 4.120 0.001 0.000 0.299 26 V C -0.056 176.062 176.094 0.041 0.000 1.035 26 V CA -0.366 61.947 62.300 0.022 0.000 0.889 26 V CB 2.168 34.027 31.823 0.060 0.000 0.988 26 V HN 0.799 nan 8.190 nan 0.000 0.440 27 T N 4.182 118.736 114.554 -0.001 0.000 2.991 27 T HA 0.424 4.775 4.350 0.001 0.000 0.303 27 T C -1.393 173.350 174.700 0.072 0.000 1.015 27 T CA -0.386 61.729 62.100 0.025 0.000 1.007 27 T CB 1.140 69.992 68.868 -0.027 0.000 1.034 27 T HN 0.569 nan 8.240 nan 0.000 0.446 28 Y N 2.770 123.077 120.300 0.013 0.000 2.335 28 Y HA 0.470 5.020 4.550 0.001 0.000 0.338 28 Y C -0.517 175.393 175.900 0.015 0.000 0.977 28 Y CA -0.762 57.366 58.100 0.047 0.000 1.114 28 Y CB 0.979 39.496 38.460 0.095 0.000 1.182 28 Y HN 0.491 nan 8.280 nan 0.000 0.463 29 D N 6.169 126.176 120.400 -0.656 0.000 2.467 29 D HA 0.175 4.816 4.640 0.001 0.000 0.220 29 D C 0.246 176.071 176.300 -0.792 0.000 1.103 29 D CA -0.151 53.540 54.000 -0.516 0.000 0.886 29 D CB 1.152 41.788 40.800 -0.273 0.000 1.025 29 D HN 0.729 nan 8.370 nan 0.000 0.514 30 K N 2.235 122.271 120.400 -0.608 0.000 2.026 30 K HA -0.166 4.155 4.320 0.001 0.000 0.208 30 K C 1.619 178.122 176.600 -0.161 0.000 1.048 30 K CA 0.911 57.000 56.287 -0.331 0.000 0.929 30 K CB 0.218 32.703 32.500 -0.024 0.000 0.713 30 K HN 0.475 nan 8.250 nan 0.000 0.439 31 E N 1.000 121.125 120.200 -0.124 0.000 2.118 31 E HA -0.184 4.166 4.350 0.001 0.000 0.195 31 E C 1.225 177.784 176.600 -0.068 0.000 0.992 31 E CA 1.055 57.413 56.400 -0.070 0.000 0.804 31 E CB 0.138 29.805 29.700 -0.055 0.000 0.741 31 E HN 0.265 nan 8.360 nan 0.000 0.458 32 N N -0.401 118.243 118.700 -0.095 0.000 2.280 32 N HA 0.039 4.780 4.740 0.001 0.000 0.192 32 N C 0.363 175.858 175.510 -0.026 0.000 1.109 32 N CA 0.820 53.842 53.050 -0.048 0.000 0.855 32 N CB 1.092 39.564 38.487 -0.025 0.000 0.974 32 N HN 0.249 nan 8.380 nan 0.000 0.482 33 G N 1.836 110.588 108.800 -0.081 0.000 2.350 33 G HA2 -0.277 3.684 3.960 0.001 0.000 0.298 33 G HA3 -0.277 3.684 3.960 0.001 0.000 0.298 33 G C -0.242 174.715 174.900 0.095 0.000 1.037 33 G CA 0.238 45.355 45.100 0.029 0.000 1.074 33 G HN 0.227 nan 8.290 nan 0.000 0.511 34 M N 0.437 120.010 119.600 -0.045 0.000 2.263 34 M HA 0.302 4.782 4.480 0.001 0.000 0.295 34 M C -0.232 176.175 176.300 0.178 0.000 1.028 34 M CA -0.719 54.646 55.300 0.108 0.000 0.921 34 M CB 2.294 34.942 32.600 0.080 0.000 1.601 34 M HN 0.369 nan 8.290 nan 0.000 0.440 35 H N 4.408 123.621 119.070 0.239 0.000 2.640 35 H HA 0.378 4.934 4.556 0.001 0.000 0.297 35 H C -1.261 174.091 175.328 0.040 0.000 1.073 35 H CA -0.343 55.854 56.048 0.249 0.000 1.305 35 H CB 0.838 30.698 29.762 0.162 0.000 1.404 35 H HN 0.632 nan 8.280 nan 0.000 0.459 36 K N 4.931 125.120 120.400 -0.351 0.000 2.274 36 K HA 0.266 4.587 4.320 0.001 0.000 0.262 36 K C -0.432 175.928 176.600 -0.400 0.000 0.961 36 K CA -0.971 55.001 56.287 -0.526 0.000 0.833 36 K CB 1.958 34.027 32.500 -0.718 0.000 1.102 36 K HN 0.343 nan 8.250 nan 0.000 0.436 37 K N 3.085 123.321 120.400 -0.273 0.000 2.443 37 K HA 0.346 4.667 4.320 0.001 0.000 0.252 37 K C -1.529 175.057 176.600 -0.024 0.000 0.933 37 K CA -0.709 55.489 56.287 -0.149 0.000 0.792 37 K CB 2.025 34.422 32.500 -0.172 0.000 1.185 37 K HN 0.379 nan 8.250 nan 0.000 0.425 38 V N 5.485 125.398 119.914 -0.001 0.000 2.417 38 V HA 0.446 4.567 4.120 0.001 0.000 0.291 38 V C -0.770 175.367 176.094 0.071 0.000 1.024 38 V CA -0.870 61.427 62.300 -0.005 0.000 0.861 38 V CB 1.160 32.871 31.823 -0.187 0.000 0.985 38 V HN 0.657 nan 8.190 nan 0.000 0.436 39 F N 8.089 128.011 119.950 -0.047 0.000 2.427 39 F HA 0.712 5.240 4.527 0.001 0.000 0.348 39 F C -0.529 175.238 175.800 -0.055 0.000 1.125 39 F CA -0.829 57.117 58.000 -0.090 0.000 0.989 39 F CB 0.836 39.777 39.000 -0.099 0.000 1.165 39 F HN 0.580 nan 8.300 nan 0.000 0.442 40 Y N 1.885 121.764 120.300 -0.702 0.000 2.587 40 Y HA 0.856 5.407 4.550 0.001 0.000 0.337 40 Y C -1.118 174.401 175.900 -0.636 0.000 1.065 40 Y CA -1.556 56.214 58.100 -0.550 0.000 1.126 40 Y CB 1.684 39.868 38.460 -0.459 0.000 1.279 40 Y HN 0.393 nan 8.280 nan 0.000 0.489 41 S N 1.983 117.557 115.700 -0.211 0.000 2.706 41 S HA 0.408 4.878 4.470 0.001 0.000 0.270 41 S C -1.586 172.956 174.600 -0.097 0.000 1.163 41 S CA -0.658 57.464 58.200 -0.129 0.000 1.042 41 S CB 0.106 63.276 63.200 -0.049 0.000 1.079 41 S HN 0.536 nan 8.310 nan 0.000 0.474 42 F N 2.710 122.708 119.950 0.080 0.000 2.420 42 F HA 0.518 5.046 4.527 0.001 0.000 0.352 42 F C 0.433 176.290 175.800 0.096 0.000 1.108 42 F CA -0.497 57.555 58.000 0.086 0.000 1.162 42 F CB 0.625 39.667 39.000 0.070 0.000 1.118 42 F HN 0.389 nan 8.300 nan 0.000 0.510 43 I N 3.299 124.035 120.570 0.277 0.000 2.466 43 I HA 0.146 4.317 4.170 0.001 0.000 0.279 43 I C -0.824 175.424 176.117 0.220 0.000 1.033 43 I CA -0.450 60.966 61.300 0.193 0.000 1.123 43 I CB 1.276 39.347 38.000 0.117 0.000 1.237 43 I HN 0.410 nan 8.210 nan 0.000 0.460 44 D N 5.402 125.923 120.400 0.203 0.000 2.638 44 D HA 0.062 4.703 4.640 0.001 0.000 0.245 44 D C -0.323 176.056 176.300 0.132 0.000 1.176 44 D CA -0.245 53.866 54.000 0.184 0.000 0.996 44 D CB 0.369 41.273 40.800 0.173 0.000 1.012 44 D HN 0.296 nan 8.370 nan 0.000 0.515 45 D N 2.010 122.489 120.400 0.133 0.000 2.336 45 D HA 0.023 4.664 4.640 0.001 0.000 0.249 45 D C 0.925 177.295 176.300 0.116 0.000 1.213 45 D CA -0.254 53.809 54.000 0.106 0.000 0.870 45 D CB 0.982 41.831 40.800 0.082 0.000 1.076 45 D HN 0.026 nan 8.370 nan 0.000 0.483 46 K N 2.873 123.321 120.400 0.081 0.000 2.519 46 K HA -0.038 4.282 4.320 0.001 0.000 0.196 46 K C 0.537 177.175 176.600 0.065 0.000 1.041 46 K CA 0.360 56.686 56.287 0.065 0.000 0.954 46 K CB 0.073 32.600 32.500 0.046 0.000 0.774 46 K HN 0.431 nan 8.250 nan 0.000 0.480 47 N N 0.409 119.158 118.700 0.081 0.000 2.270 47 N HA -0.050 4.690 4.740 0.001 0.000 0.198 47 N C -0.287 175.301 175.510 0.130 0.000 1.117 47 N CA 0.116 53.213 53.050 0.077 0.000 0.845 47 N CB 0.172 38.695 38.487 0.060 0.000 0.980 47 N HN 0.225 nan 8.380 nan 0.000 0.486 48 H N 1.066 120.146 119.070 0.016 0.000 2.472 48 H HA 0.230 4.786 4.556 0.001 0.000 0.338 48 H C 1.171 176.503 175.328 0.007 0.000 1.133 48 H CA -0.744 55.312 56.048 0.014 0.000 1.216 48 H CB 0.905 30.681 29.762 0.023 0.000 1.497 48 H HN -0.027 nan 8.280 nan 0.000 0.500 49 N N 2.993 121.475 118.700 -0.363 0.000 2.550 49 N HA -0.053 4.688 4.740 0.001 0.000 0.186 49 N C -0.569 174.796 175.510 -0.242 0.000 1.110 49 N CA 0.639 53.536 53.050 -0.255 0.000 0.912 49 N CB 0.313 38.663 38.487 -0.227 0.000 0.968 49 N HN 0.472 nan 8.380 nan 0.000 0.448 50 K N -0.583 119.640 120.400 -0.296 0.000 2.555 50 K HA 0.324 4.644 4.320 0.001 0.000 0.279 50 K C -0.877 175.731 176.600 0.014 0.000 0.986 50 K CA -0.792 55.408 56.287 -0.146 0.000 0.880 50 K CB 2.206 34.603 32.500 -0.173 0.000 1.474 50 K HN -0.146 nan 8.250 nan 0.000 0.433 51 K N 1.230 121.622 120.400 -0.012 0.000 2.202 51 K HA 0.384 4.704 4.320 0.001 0.000 0.264 51 K C -0.539 176.176 176.600 0.192 0.000 1.010 51 K CA -0.231 56.125 56.287 0.114 0.000 0.940 51 K CB 0.558 33.102 32.500 0.073 0.000 0.983 51 K HN 0.308 nan 8.250 nan 0.000 0.475 52 L N 2.882 124.320 121.223 0.357 0.000 2.388 52 L HA 0.496 4.837 4.340 0.001 0.000 0.264 52 L C -1.480 175.621 176.870 0.386 0.000 0.998 52 L CA -1.234 53.817 54.840 0.350 0.000 0.817 52 L CB 1.884 44.077 42.059 0.224 0.000 1.338 52 L HN 0.445 nan 8.230 nan 0.000 0.414 53 L N 3.462 124.847 121.223 0.270 0.000 2.439 53 L HA 0.567 4.908 4.340 0.001 0.000 0.270 53 L C -1.254 175.584 176.870 -0.053 0.000 0.972 53 L CA -0.298 54.487 54.840 -0.092 0.000 0.836 53 L CB 2.010 43.809 42.059 -0.433 0.000 1.255 53 L HN 0.214 nan 8.230 nan 0.000 0.404 54 V N 6.630 126.493 119.914 -0.085 0.000 2.370 54 V HA 0.480 4.601 4.120 0.001 0.000 0.279 54 V C 0.107 176.188 176.094 -0.021 0.000 1.029 54 V CA -0.296 62.005 62.300 0.001 0.000 0.870 54 V CB 1.312 33.161 31.823 0.045 0.000 0.984 54 V HN 0.597 nan 8.190 nan 0.000 0.451 55 I N 5.832 126.417 120.570 0.026 0.000 2.362 55 I HA 0.506 4.677 4.170 0.001 0.000 0.289 55 I C 0.161 176.338 176.117 0.099 0.000 0.994 55 I CA -0.487 60.828 61.300 0.025 0.000 1.158 55 I CB 1.355 39.353 38.000 -0.003 0.000 1.315 55 I HN 0.455 nan 8.210 nan 0.000 0.451 56 R N 4.088 124.658 120.500 0.118 0.000 2.310 56 R HA 0.376 4.716 4.340 0.001 0.000 0.324 56 R C -0.479 175.865 176.300 0.074 0.000 0.955 56 R CA -0.583 55.583 56.100 0.111 0.000 0.830 56 R CB 1.755 32.144 30.300 0.149 0.000 1.154 56 R HN 0.593 nan 8.270 nan 0.000 0.458 57 T N 0.738 115.317 114.554 0.042 0.000 2.733 57 T HA 0.406 4.756 4.350 0.001 0.000 0.294 57 T C 0.132 174.795 174.700 -0.063 0.000 0.956 57 T CA -0.705 61.438 62.100 0.072 0.000 0.987 57 T CB 1.437 70.406 68.868 0.168 0.000 0.920 57 T HN 0.416 nan 8.240 nan 0.000 0.470 58 K N 1.816 122.212 120.400 -0.007 0.000 1.761 58 K HA 0.845 5.165 4.320 0.001 0.000 0.275 58 K C 0.824 177.405 176.600 -0.031 0.000 0.950 58 K CA -0.741 55.473 56.287 -0.122 0.000 0.951 58 K CB 0.347 32.766 32.500 -0.134 0.000 2.864 58 K HN 0.868 nan 8.250 nan 0.000 1.032 59 G N 0.290 109.045 108.800 -0.074 0.000 2.542 59 G HA2 -0.172 3.789 3.960 0.001 0.000 0.235 59 G HA3 -0.172 3.789 3.960 0.001 0.000 0.235 59 G C -0.614 174.295 174.900 0.015 0.000 1.286 59 G CA -0.080 45.023 45.100 0.005 0.000 0.904 59 G HN 0.828 nan 8.290 nan 0.000 0.577 60 T N -1.572 113.057 114.554 0.125 0.000 3.012 60 T HA 0.584 4.935 4.350 0.001 0.000 0.330 60 T C -0.827 173.971 174.700 0.163 0.000 1.321 60 T CA -0.181 61.940 62.100 0.035 0.000 1.067 60 T CB 1.120 69.962 68.868 -0.044 0.000 1.235 60 T HN 1.137 nan 8.240 nan 0.000 0.479 61 I N 3.936 124.594 120.570 0.148 0.000 2.304 61 I HA 0.558 4.729 4.170 0.001 0.000 0.291 61 I C 1.204 177.478 176.117 0.262 0.000 1.018 61 I CA -0.933 60.538 61.300 0.284 0.000 1.260 61 I CB 1.223 39.492 38.000 0.449 0.000 1.390 61 I HN 0.951 nan 8.210 nan 0.000 0.475 62 A N 4.692 127.663 122.820 0.252 0.000 2.507 62 A HA 0.321 4.642 4.320 0.001 0.000 0.235 62 A C 1.399 179.179 177.584 0.327 0.000 1.070 62 A CA 0.496 52.667 52.037 0.224 0.000 0.768 62 A CB 0.189 19.301 19.000 0.186 0.000 1.011 62 A HN 0.955 nan 8.150 nan 0.000 0.502 63 G N -0.897 108.086 108.800 0.305 0.000 2.404 63 G HA2 0.126 4.086 3.960 0.001 0.000 0.213 63 G HA3 0.126 4.086 3.960 0.001 0.000 0.213 63 G C 0.520 175.575 174.900 0.259 0.000 1.189 63 G CA 0.710 46.044 45.100 0.390 0.000 0.796 63 G HN 0.986 nan 8.290 nan 0.000 0.532 64 Q N -1.650 118.268 119.800 0.196 0.000 2.493 64 Q HA -0.231 4.109 4.340 0.001 0.000 0.278 64 Q C -0.622 175.457 176.000 0.133 0.000 1.216 64 Q CA 0.155 56.037 55.803 0.131 0.000 0.875 64 Q CB -2.155 26.627 28.738 0.073 0.000 1.262 64 Q HN 0.654 nan 8.270 nan 0.000 0.468 65 Y N 1.391 121.708 120.300 0.029 0.000 2.730 65 Y HA 0.200 4.751 4.550 0.001 0.000 0.354 65 Y C 0.210 176.075 175.900 -0.059 0.000 1.139 65 Y CA 0.533 58.620 58.100 -0.023 0.000 1.516 65 Y CB 0.273 38.698 38.460 -0.059 0.000 1.204 65 Y HN 0.068 nan 8.280 nan 0.000 0.520 66 R N 3.350 123.738 120.500 -0.187 0.000 2.740 66 R HA 0.515 4.855 4.340 0.001 0.000 0.273 66 R C -1.552 174.622 176.300 -0.209 0.000 0.998 66 R CA -1.323 54.685 56.100 -0.153 0.000 0.900 66 R CB 1.806 32.075 30.300 -0.052 0.000 1.223 66 R HN 0.318 nan 8.270 nan 0.000 0.466 67 V N 3.980 123.803 119.914 -0.152 0.000 2.338 67 V HA 0.017 4.137 4.120 0.001 0.000 0.255 67 V C 0.296 176.385 176.094 -0.009 0.000 1.082 67 V CA 0.125 62.353 62.300 -0.119 0.000 0.951 67 V CB -0.321 31.485 31.823 -0.027 0.000 1.102 67 V HN 0.794 nan 8.190 nan 0.000 0.489 68 Y N 3.254 123.480 120.300 -0.123 0.000 2.436 68 Y HA 0.281 4.832 4.550 0.001 0.000 0.288 68 Y C 1.106 176.994 175.900 -0.021 0.000 1.112 68 Y CA -0.013 58.027 58.100 -0.100 0.000 1.220 68 Y CB -0.191 38.153 38.460 -0.193 0.000 1.073 68 Y HN 0.530 nan 8.280 nan 0.000 0.552 69 S N 0.195 115.229 115.700 -1.109 0.000 2.566 69 S HA 0.580 5.051 4.470 0.001 0.000 0.298 69 S C -0.691 173.736 174.600 -0.289 0.000 1.083 69 S CA -0.684 57.066 58.200 -0.751 0.000 0.978 69 S CB 2.457 65.037 63.200 -1.033 0.000 1.073 69 S HN 0.410 nan 8.310 nan 0.000 0.491 70 E N 0.705 120.819 120.200 -0.142 0.000 2.777 70 E HA 0.113 4.463 4.350 0.001 0.000 0.375 70 E C -1.277 175.321 176.600 -0.005 0.000 1.093 70 E CA -0.232 56.150 56.400 -0.030 0.000 0.755 70 E CB 0.463 30.160 29.700 -0.005 0.000 1.595 70 E HN 0.650 nan 8.360 nan 0.000 0.380 71 E N 2.212 122.420 120.200 0.014 0.000 1.802 71 E HA 0.336 4.687 4.350 0.001 0.000 0.265 71 E C 0.626 177.256 176.600 0.049 0.000 1.168 71 E CA 0.470 56.887 56.400 0.028 0.000 1.033 71 E CB 0.596 30.317 29.700 0.035 0.000 1.095 71 E HN 0.798 nan 8.360 nan 0.000 0.436 72 G N 1.855 110.679 108.800 0.040 0.000 2.627 72 G HA2 -0.164 3.796 3.960 0.001 0.000 0.214 72 G HA3 -0.164 3.796 3.960 0.001 0.000 0.214 72 G C 0.422 175.355 174.900 0.056 0.000 1.331 72 G CA -0.250 44.877 45.100 0.045 0.000 0.891 72 G HN 0.513 nan 8.290 nan 0.000 0.539 73 A N -0.789 122.064 122.820 0.056 0.000 2.348 73 A HA 0.435 4.756 4.320 0.001 0.000 0.224 73 A C 1.403 179.067 177.584 0.133 0.000 1.227 73 A CA 1.225 53.302 52.037 0.066 0.000 0.885 73 A CB -0.058 18.957 19.000 0.026 0.000 0.933 73 A HN 0.636 nan 8.150 nan 0.000 0.506 74 N N -0.688 118.102 118.700 0.150 0.000 2.204 74 N HA 0.154 4.894 4.740 0.001 0.000 0.219 74 N C -0.400 175.312 175.510 0.338 0.000 1.151 74 N CA 0.034 53.228 53.050 0.241 0.000 0.867 74 N CB 0.506 39.070 38.487 0.128 0.000 1.043 74 N HN 0.227 nan 8.380 nan 0.000 0.516 75 K N 0.998 121.550 120.400 0.253 0.000 2.619 75 K HA 0.315 4.636 4.320 0.001 0.000 0.251 75 K C -1.934 174.764 176.600 0.163 0.000 0.987 75 K CA -0.329 56.099 56.287 0.236 0.000 0.844 75 K CB 1.743 34.352 32.500 0.181 0.000 1.237 75 K HN -0.118 nan 8.250 nan 0.000 0.447 76 S N 1.843 117.655 115.700 0.186 0.000 2.556 76 S HA 0.806 5.276 4.470 0.001 0.000 0.271 76 S C -1.162 173.648 174.600 0.350 0.000 1.135 76 S CA -0.493 57.826 58.200 0.197 0.000 0.858 76 S CB 1.652 64.993 63.200 0.235 0.000 1.114 76 S HN 0.723 nan 8.310 nan 0.000 0.468 77 G N 1.392 110.300 108.800 0.179 0.000 2.448 77 G HA2 0.675 4.636 3.960 0.001 0.000 0.324 77 G HA3 0.675 4.636 3.960 0.001 0.000 0.324 77 G C -1.724 173.297 174.900 0.202 0.000 1.203 77 G CA -0.594 44.687 45.100 0.302 0.000 0.954 77 G HN 0.767 nan 8.290 nan 0.000 0.480 78 L N 1.678 122.969 121.223 0.113 0.000 2.341 78 L HA 0.843 5.184 4.340 0.001 0.000 0.278 78 L C 0.200 177.131 176.870 0.101 0.000 1.005 78 L CA -0.663 54.038 54.840 -0.231 0.000 0.818 78 L CB 1.808 43.280 42.059 -0.978 0.000 1.259 78 L HN 0.684 nan 8.230 nan 0.000 0.418 79 A N 6.083 128.888 122.820 -0.025 0.000 2.260 79 A HA 0.713 5.033 4.320 0.001 0.000 0.308 79 A C -1.118 176.473 177.584 0.012 0.000 1.254 79 A CA -0.505 51.495 52.037 -0.061 0.000 0.874 79 A CB 0.217 18.975 19.000 -0.403 0.000 1.153 79 A HN 0.804 nan 8.150 nan 0.000 0.527 80 W N 2.616 123.859 121.300 -0.095 0.000 3.033 80 W HA 0.625 5.286 4.660 0.001 0.000 0.336 80 W C -3.352 173.173 176.519 0.009 0.000 1.173 80 W CA -2.925 54.382 57.345 -0.064 0.000 1.185 80 W CB 1.299 30.686 29.460 -0.121 0.000 1.425 80 W HN 0.410 nan 8.180 nan 0.000 0.536 81 P HA 0.084 nan 4.420 nan 0.000 0.286 81 P C 0.662 177.880 177.300 -0.137 0.000 1.321 81 P CA 0.008 63.011 63.100 -0.163 0.000 0.790 81 P CB 1.380 32.943 31.700 -0.229 0.000 0.897 82 S N 2.783 118.191 115.700 -0.488 0.000 2.524 82 S HA 0.444 4.915 4.470 0.001 0.000 0.216 82 S C 0.731 175.331 174.600 -0.000 0.000 0.987 82 S CA -0.108 57.885 58.200 -0.344 0.000 0.909 82 S CB 0.086 62.900 63.200 -0.644 0.000 0.781 82 S HN 0.616 nan 8.310 nan 0.000 0.521 83 A N 0.465 123.193 122.820 -0.154 0.000 2.566 83 A HA 0.708 5.029 4.320 0.001 0.000 0.297 83 A C -1.701 175.726 177.584 -0.261 0.000 1.059 83 A CA -0.697 51.301 52.037 -0.065 0.000 0.691 83 A CB 0.786 19.781 19.000 -0.008 0.000 1.282 83 A HN 0.237 nan 8.150 nan 0.000 0.401 84 F N 1.233 121.236 119.950 0.089 0.000 2.507 84 F HA 0.665 5.192 4.527 0.001 0.000 0.325 84 F C 0.422 176.275 175.800 0.089 0.000 1.116 84 F CA -0.164 57.881 58.000 0.075 0.000 0.930 84 F CB 2.566 41.554 39.000 -0.020 0.000 1.146 84 F HN 0.499 nan 8.300 nan 0.000 0.447 85 K N 2.106 122.679 120.400 0.288 0.000 2.469 85 K HA 0.826 5.147 4.320 0.001 0.000 0.254 85 K C -1.742 174.973 176.600 0.191 0.000 0.939 85 K CA -1.028 55.392 56.287 0.221 0.000 0.812 85 K CB 3.260 35.843 32.500 0.139 0.000 1.301 85 K HN 0.318 nan 8.250 nan 0.000 0.433 86 V N 2.536 122.584 119.914 0.224 0.000 2.623 86 V HA 0.333 4.453 4.120 0.001 0.000 0.304 86 V C -1.167 175.087 176.094 0.267 0.000 1.054 86 V CA -0.754 61.646 62.300 0.167 0.000 0.882 86 V CB 1.833 33.796 31.823 0.234 0.000 1.002 86 V HN 0.737 nan 8.190 nan 0.000 0.424 87 Q N 4.125 124.058 119.800 0.221 0.000 2.389 87 Q HA 0.798 5.139 4.340 0.001 0.000 0.277 87 Q C -1.836 174.283 176.000 0.199 0.000 1.082 87 Q CA -0.803 55.103 55.803 0.172 0.000 0.810 87 Q CB 3.120 31.917 28.738 0.098 0.000 1.374 87 Q HN 0.549 nan 8.270 nan 0.000 0.422 88 L N 1.460 122.779 121.223 0.160 0.000 2.381 88 L HA 0.581 4.921 4.340 0.001 0.000 0.268 88 L C -0.838 176.095 176.870 0.104 0.000 0.997 88 L CA -0.388 54.549 54.840 0.162 0.000 0.818 88 L CB 2.100 44.273 42.059 0.189 0.000 1.310 88 L HN 0.542 nan 8.230 nan 0.000 0.416 89 Q N 2.547 122.411 119.800 0.107 0.000 2.284 89 Q HA 0.594 4.935 4.340 0.001 0.000 0.269 89 Q C -1.998 174.054 176.000 0.088 0.000 1.026 89 Q CA -0.563 55.288 55.803 0.080 0.000 0.831 89 Q CB 1.985 30.760 28.738 0.063 0.000 1.322 89 Q HN 0.625 nan 8.270 nan 0.000 0.419 90 L N 5.245 126.517 121.223 0.082 0.000 2.275 90 L HA 0.514 4.855 4.340 0.001 0.000 0.288 90 L C -2.107 174.805 176.870 0.069 0.000 1.046 90 L CA -2.018 52.874 54.840 0.088 0.000 0.805 90 L CB 1.115 43.234 42.059 0.099 0.000 1.193 90 L HN 0.527 nan 8.230 nan 0.000 0.426 91 P HA -0.095 nan 4.420 nan 0.000 0.264 91 P C 0.102 177.430 177.300 0.047 0.000 1.179 91 P CA 0.183 63.315 63.100 0.053 0.000 0.763 91 P CB 0.580 32.312 31.700 0.053 0.000 0.806 92 D N 1.721 122.142 120.400 0.036 0.000 2.351 92 D HA -0.180 4.460 4.640 0.001 0.000 0.216 92 D C 1.360 177.677 176.300 0.029 0.000 0.968 92 D CA 1.050 55.067 54.000 0.030 0.000 0.899 92 D CB -0.344 40.469 40.800 0.021 0.000 0.907 92 D HN 0.215 nan 8.370 nan 0.000 0.514 93 N N 0.307 119.026 118.700 0.032 0.000 2.422 93 N HA -0.070 4.671 4.740 0.001 0.000 0.181 93 N C -0.320 175.211 175.510 0.035 0.000 1.080 93 N CA 0.237 53.305 53.050 0.029 0.000 0.893 93 N CB 0.191 38.695 38.487 0.028 0.000 0.973 93 N HN 0.177 nan 8.380 nan 0.000 0.456 94 E N 0.615 120.844 120.200 0.047 0.000 2.392 94 E HA -0.024 4.327 4.350 0.001 0.000 0.264 94 E C 1.394 178.019 176.600 0.041 0.000 1.024 94 E CA -0.035 56.401 56.400 0.059 0.000 0.903 94 E CB 1.587 31.340 29.700 0.088 0.000 0.963 94 E HN 0.064 nan 8.360 nan 0.000 0.432 95 V N -0.424 119.507 119.914 0.028 0.000 3.174 95 V HA 0.227 4.348 4.120 0.001 0.000 0.254 95 V C 0.940 177.024 176.094 -0.017 0.000 1.120 95 V CA 0.516 62.813 62.300 -0.005 0.000 1.114 95 V CB -0.320 31.485 31.823 -0.031 0.000 0.756 95 V HN 0.528 nan 8.190 nan 0.000 0.467 96 A N 0.831 123.658 122.820 0.011 0.000 2.425 96 A HA 0.541 4.862 4.320 0.001 0.000 0.242 96 A C 0.088 177.707 177.584 0.059 0.000 1.077 96 A CA 0.056 52.104 52.037 0.019 0.000 0.781 96 A CB 0.102 19.212 19.000 0.183 0.000 1.020 96 A HN 0.739 nan 8.150 nan 0.000 0.494 97 Q N 0.246 120.081 119.800 0.058 0.000 2.423 97 Q HA 0.519 4.859 4.340 0.001 0.000 0.278 97 Q C -1.181 174.882 176.000 0.105 0.000 1.097 97 Q CA -0.646 55.199 55.803 0.070 0.000 0.809 97 Q CB 2.360 31.120 28.738 0.038 0.000 1.391 97 Q HN 0.712 nan 8.270 nan 0.000 0.428 98 I N 1.134 121.772 120.570 0.113 0.000 2.496 98 I HA -0.012 4.159 4.170 0.001 0.000 0.285 98 I C 0.879 177.073 176.117 0.128 0.000 1.080 98 I CA 0.484 61.872 61.300 0.147 0.000 1.404 98 I CB 1.168 39.267 38.000 0.165 0.000 1.403 98 I HN 0.722 nan 8.210 nan 0.000 0.539 99 S N 3.536 119.296 115.700 0.099 0.000 2.599 99 S HA 0.122 4.593 4.470 0.001 0.000 0.236 99 S C 0.162 174.691 174.600 -0.118 0.000 1.077 99 S CA 0.202 58.419 58.200 0.028 0.000 0.906 99 S CB 0.312 63.538 63.200 0.044 0.000 0.804 99 S HN 0.773 nan 8.310 nan 0.000 0.497 100 D N -1.262 119.021 120.400 -0.196 0.000 2.643 100 D HA 0.518 5.158 4.640 0.001 0.000 0.283 100 D C -1.866 174.166 176.300 -0.446 0.000 1.242 100 D CA -0.375 53.273 54.000 -0.586 0.000 0.863 100 D CB 1.835 42.481 40.800 -0.258 0.000 1.382 100 D HN 0.340 nan 8.370 nan 0.000 0.444 101 Y N -1.319 119.109 120.300 0.214 0.000 2.641 101 Y HA 0.640 5.191 4.550 0.001 0.000 0.333 101 Y C -1.753 174.417 175.900 0.451 0.000 1.174 101 Y CA -1.247 57.062 58.100 0.350 0.000 1.057 101 Y CB 1.271 39.872 38.460 0.236 0.000 1.322 101 Y HN 0.348 nan 8.280 nan 0.000 0.457 102 Y N 2.500 123.156 120.300 0.594 0.000 2.474 102 Y HA 0.559 5.110 4.550 0.001 0.000 0.326 102 Y C -3.010 173.096 175.900 0.343 0.000 1.160 102 Y CA -2.123 56.223 58.100 0.410 0.000 1.056 102 Y CB 2.755 41.343 38.460 0.214 0.000 1.330 102 Y HN 0.510 nan 8.280 nan 0.000 0.447 103 P HA 0.353 nan 4.420 nan 0.000 0.274 103 P C -1.044 176.216 177.300 -0.067 0.000 1.256 103 P CA -0.073 62.603 63.100 -0.707 0.000 0.795 103 P CB 1.585 33.042 31.700 -0.405 0.000 1.038 104 R N -0.228 120.166 120.500 -0.178 0.000 3.084 104 R HA 0.439 4.780 4.340 0.001 0.000 0.234 104 R C -0.089 176.207 176.300 -0.007 0.000 1.433 104 R CA -1.004 55.107 56.100 0.018 0.000 1.053 104 R CB 0.432 30.793 30.300 0.102 0.000 1.449 104 R HN 0.406 nan 8.270 nan 0.000 0.505 105 N N 1.135 119.837 118.700 0.004 0.000 2.444 105 N HA 0.121 4.861 4.740 0.001 0.000 0.271 105 N C -0.693 174.830 175.510 0.021 0.000 1.069 105 N CA -0.058 52.995 53.050 0.005 0.000 0.965 105 N CB 1.512 39.993 38.487 -0.010 0.000 1.092 105 N HN 0.506 nan 8.380 nan 0.000 0.476 106 S N 1.230 116.946 115.700 0.027 0.000 2.608 106 S HA 0.544 5.014 4.470 0.001 0.000 0.291 106 S C 0.334 174.954 174.600 0.033 0.000 1.146 106 S CA -0.912 57.310 58.200 0.037 0.000 1.043 106 S CB 1.018 64.246 63.200 0.046 0.000 1.037 106 S HN 0.389 nan 8.310 nan 0.000 0.520 107 I N 2.205 122.795 120.570 0.033 0.000 2.517 107 I HA 0.129 4.299 4.170 0.001 0.000 0.285 107 I C 0.293 176.429 176.117 0.032 0.000 1.106 107 I CA -0.133 61.183 61.300 0.027 0.000 1.402 107 I CB 0.152 38.165 38.000 0.023 0.000 1.399 107 I HN 0.678 nan 8.210 nan 0.000 0.535 108 D N 4.078 124.497 120.400 0.031 0.000 2.357 108 D HA 0.342 4.983 4.640 0.001 0.000 0.242 108 D C 0.118 176.440 176.300 0.036 0.000 1.153 108 D CA 0.425 54.450 54.000 0.040 0.000 0.918 108 D CB 0.936 41.761 40.800 0.041 0.000 1.181 108 D HN 0.650 nan 8.370 nan 0.000 0.435 109 T N -2.091 112.494 114.554 0.051 0.000 2.865 109 T HA 0.737 5.088 4.350 0.001 0.000 0.294 109 T C -1.173 173.574 174.700 0.078 0.000 1.119 109 T CA -1.106 61.023 62.100 0.048 0.000 1.007 109 T CB 1.882 70.776 68.868 0.043 0.000 1.225 109 T HN 0.485 nan 8.240 nan 0.000 0.515 110 K N 0.247 120.692 120.400 0.075 0.000 2.551 110 K HA 0.525 4.846 4.320 0.001 0.000 0.269 110 K C -1.518 175.145 176.600 0.105 0.000 0.949 110 K CA -0.894 55.468 56.287 0.126 0.000 0.849 110 K CB 2.244 34.803 32.500 0.098 0.000 1.411 110 K HN 0.725 nan 8.250 nan 0.000 0.432 111 E N 1.315 121.598 120.200 0.140 0.000 2.204 111 E HA 0.251 4.602 4.350 0.001 0.000 0.276 111 E C -1.661 174.982 176.600 0.071 0.000 0.974 111 E CA -0.878 55.541 56.400 0.032 0.000 0.815 111 E CB 1.603 31.311 29.700 0.013 0.000 1.119 111 E HN 0.452 nan 8.360 nan 0.000 0.393 112 Y N 2.258 122.396 120.300 -0.269 0.000 2.361 112 Y HA 0.359 4.910 4.550 0.001 0.000 0.337 112 Y C -1.564 174.131 175.900 -0.341 0.000 0.965 112 Y CA -0.921 57.081 58.100 -0.163 0.000 1.091 112 Y CB 0.813 39.200 38.460 -0.121 0.000 1.182 112 Y HN 0.392 nan 8.280 nan 0.000 0.450 113 F N 3.337 123.086 119.950 -0.335 0.000 2.449 113 F HA 0.527 5.054 4.527 0.001 0.000 0.342 113 F C -0.042 175.588 175.800 -0.283 0.000 1.127 113 F CA -0.661 57.223 58.000 -0.192 0.000 0.975 113 F CB 1.907 40.842 39.000 -0.109 0.000 1.146 113 F HN 0.276 nan 8.300 nan 0.000 0.444 114 S N 1.752 117.476 115.700 0.040 0.000 2.498 114 S HA 0.675 5.145 4.470 0.001 0.000 0.317 114 S C -0.373 174.274 174.600 0.078 0.000 1.090 114 S CA -0.627 57.599 58.200 0.045 0.000 1.089 114 S CB 1.488 64.754 63.200 0.110 0.000 0.997 114 S HN 0.545 nan 8.310 nan 0.000 0.470 115 T N 3.397 117.992 114.554 0.069 0.000 2.841 115 T HA 0.601 4.951 4.350 0.001 0.000 0.283 115 T C -1.245 173.489 174.700 0.057 0.000 1.000 115 T CA -0.486 61.650 62.100 0.060 0.000 0.977 115 T CB 1.282 70.174 68.868 0.041 0.000 0.979 115 T HN 0.384 nan 8.240 nan 0.000 0.446 116 L N 3.107 124.367 121.223 0.061 0.000 2.376 116 L HA 0.725 5.065 4.340 0.001 0.000 0.275 116 L C -0.885 176.034 176.870 0.081 0.000 0.987 116 L CA 0.052 54.938 54.840 0.078 0.000 0.828 116 L CB 1.787 43.904 42.059 0.096 0.000 1.249 116 L HN 0.648 nan 8.230 nan 0.000 0.409 117 T N 4.976 119.567 114.554 0.062 0.000 2.881 117 T HA 0.632 4.982 4.350 0.001 0.000 0.290 117 T C -1.359 173.361 174.700 0.033 0.000 1.000 117 T CA -0.201 61.895 62.100 -0.008 0.000 0.978 117 T CB 0.997 69.828 68.868 -0.063 0.000 0.997 117 T HN 0.453 nan 8.240 nan 0.000 0.443 118 Y N 0.010 120.227 120.300 -0.139 0.000 2.462 118 Y HA 0.917 5.467 4.550 0.001 0.000 0.346 118 Y C -0.116 175.546 175.900 -0.398 0.000 0.976 118 Y CA -1.433 56.527 58.100 -0.233 0.000 1.044 118 Y CB 1.464 39.794 38.460 -0.216 0.000 1.230 118 Y HN 0.853 nan 8.280 nan 0.000 0.455 119 G N 1.689 110.222 108.800 -0.444 0.000 2.690 119 G HA2 0.712 4.673 3.960 0.001 0.000 0.291 119 G HA3 0.712 4.673 3.960 0.001 0.000 0.291 119 G C -2.294 172.205 174.900 -0.670 0.000 1.403 119 G CA -1.028 43.713 45.100 -0.598 0.000 0.864 119 G HN 0.455 nan 8.290 nan 0.000 0.480 120 F N 0.416 120.385 119.950 0.031 0.000 2.603 120 F HA 0.694 5.222 4.527 0.001 0.000 0.317 120 F C 0.093 175.902 175.800 0.016 0.000 1.066 120 F CA -1.142 56.879 58.000 0.035 0.000 0.941 120 F CB 2.730 41.757 39.000 0.045 0.000 1.291 120 F HN 0.649 nan 8.300 nan 0.000 0.472 121 N N -0.461 118.367 118.700 0.213 0.000 3.043 121 N HA 0.615 5.356 4.740 0.001 0.000 0.243 121 N C -1.451 174.110 175.510 0.084 0.000 1.347 121 N CA -0.686 52.432 53.050 0.113 0.000 0.896 121 N CB 1.777 40.304 38.487 0.067 0.000 1.501 121 N HN 0.859 nan 8.380 nan 0.000 0.504 122 G N -0.470 108.364 108.800 0.056 0.000 2.818 122 G HA2 0.633 4.593 3.960 0.001 0.000 0.286 122 G HA3 0.633 4.593 3.960 0.001 0.000 0.286 122 G C -1.521 173.396 174.900 0.028 0.000 1.364 122 G CA -0.660 44.464 45.100 0.039 0.000 0.938 122 G HN 0.803 nan 8.290 nan 0.000 0.490 123 N N -1.234 117.478 118.700 0.021 0.000 2.718 123 N HA 0.342 5.083 4.740 0.001 0.000 0.260 123 N C -1.666 173.851 175.510 0.012 0.000 1.089 123 N CA -0.362 52.698 53.050 0.016 0.000 1.021 123 N CB 2.001 40.497 38.487 0.016 0.000 1.618 123 N HN 0.349 nan 8.380 nan 0.000 0.554 124 V N 2.725 122.645 119.914 0.010 0.000 2.384 124 V HA 0.586 4.707 4.120 0.001 0.000 0.287 124 V C 0.047 176.145 176.094 0.007 0.000 1.020 124 V CA -0.271 62.033 62.300 0.008 0.000 0.850 124 V CB 1.338 33.165 31.823 0.007 0.000 0.987 124 V HN 0.731 nan 8.190 nan 0.000 0.436 125 T N 2.862 117.420 114.554 0.006 0.000 2.945 125 T HA 0.841 5.192 4.350 0.001 0.000 0.286 125 T C 0.177 174.880 174.700 0.004 0.000 1.025 125 T CA -0.583 61.520 62.100 0.005 0.000 1.039 125 T CB 1.901 70.773 68.868 0.005 0.000 1.068 125 T HN 1.035 nan 8.240 nan 0.000 0.497 126 G N 1.399 110.201 108.800 0.004 0.000 2.750 126 G HA2 0.537 4.497 3.960 0.001 0.000 0.298 126 G HA3 0.537 4.497 3.960 0.001 0.000 0.298 126 G C -1.868 173.033 174.900 0.003 0.000 1.412 126 G CA -0.974 44.127 45.100 0.003 0.000 1.078 126 G HN 0.750 nan 8.290 nan 0.000 0.573 127 D N 0.259 120.661 120.400 0.003 0.000 2.326 127 D HA 0.451 5.092 4.640 0.001 0.000 0.248 127 D C 1.005 177.306 176.300 0.002 0.000 1.001 127 D CA -0.634 53.367 54.000 0.002 0.000 0.961 127 D CB 1.457 42.259 40.800 0.002 0.000 1.183 127 D HN 0.310 nan 8.370 nan 0.000 0.502 128 D N -0.828 119.574 120.400 0.002 0.000 2.311 128 D HA -0.190 4.451 4.640 0.001 0.000 0.212 128 D C 1.075 177.376 176.300 0.002 0.000 0.972 128 D CA 1.222 55.223 54.000 0.002 0.000 0.887 128 D CB -1.080 39.721 40.800 0.001 0.000 0.915 128 D HN 0.477 nan 8.370 nan 0.000 0.497 129 T N -3.857 110.698 114.554 0.002 0.000 3.393 129 T HA 0.456 4.807 4.350 0.001 0.000 0.248 129 T C 1.575 176.276 174.700 0.002 0.000 0.992 129 T CA -0.016 62.085 62.100 0.002 0.000 0.929 129 T CB -0.497 68.372 68.868 0.002 0.000 1.065 129 T HN 0.353 nan 8.240 nan 0.000 0.597 130 G N 1.589 110.390 108.800 0.002 0.000 2.175 130 G HA2 -0.349 3.612 3.960 0.001 0.000 0.265 130 G HA3 -0.349 3.612 3.960 0.001 0.000 0.265 130 G C 0.018 174.919 174.900 0.002 0.000 0.979 130 G CA 0.570 45.671 45.100 0.002 0.000 0.663 130 G HN 0.875 nan 8.290 nan 0.000 0.533 131 K N 0.521 120.922 120.400 0.002 0.000 2.297 131 K HA 0.533 4.854 4.320 0.001 0.000 0.286 131 K C 0.187 176.788 176.600 0.003 0.000 1.053 131 K CA -0.748 55.541 56.287 0.002 0.000 0.940 131 K CB 0.241 32.743 32.500 0.003 0.000 1.019 131 K HN 0.054 nan 8.250 nan 0.000 0.475 132 I N 2.555 123.127 120.570 0.003 0.000 2.648 132 I HA 0.556 4.726 4.170 0.001 0.000 0.304 132 I C 0.516 176.635 176.117 0.004 0.000 1.009 132 I CA -0.564 60.738 61.300 0.003 0.000 1.114 132 I CB 1.461 39.462 38.000 0.003 0.000 1.293 132 I HN 0.891 nan 8.210 nan 0.000 0.449 133 G N 1.869 110.671 108.800 0.004 0.000 2.698 133 G HA2 0.670 4.630 3.960 0.001 0.000 0.293 133 G HA3 0.670 4.630 3.960 0.001 0.000 0.293 133 G C -1.042 173.862 174.900 0.006 0.000 1.437 133 G CA -0.480 44.623 45.100 0.005 0.000 0.852 133 G HN 0.859 nan 8.290 nan 0.000 0.499 134 G N -1.505 107.299 108.800 0.007 0.000 2.932 134 G HA2 0.839 4.799 3.960 0.001 0.000 0.283 134 G HA3 0.839 4.799 3.960 0.001 0.000 0.283 134 G C -1.695 173.211 174.900 0.010 0.000 1.336 134 G CA -0.851 44.254 45.100 0.008 0.000 1.056 134 G HN 1.501 nan 8.290 nan 0.000 0.522 135 L N -0.502 120.729 121.223 0.013 0.000 2.905 135 L HA 0.534 4.875 4.340 0.001 0.000 0.260 135 L C -1.644 175.240 176.870 0.024 0.000 0.933 135 L CA -0.343 54.507 54.840 0.018 0.000 1.034 135 L CB 1.351 43.420 42.059 0.017 0.000 1.550 135 L HN 0.480 nan 8.230 nan 0.000 0.480 136 I N 4.634 125.220 120.570 0.027 0.000 2.439 136 I HA 0.702 4.873 4.170 0.001 0.000 0.283 136 I C 0.431 176.579 176.117 0.052 0.000 1.023 136 I CA -0.387 60.936 61.300 0.038 0.000 1.100 136 I CB 1.887 39.902 38.000 0.026 0.000 1.238 136 I HN 0.762 nan 8.210 nan 0.000 0.445 137 G N 4.208 113.051 108.800 0.073 0.000 2.568 137 G HA2 0.913 4.874 3.960 0.001 0.000 0.313 137 G HA3 0.913 4.874 3.960 0.001 0.000 0.313 137 G C -1.451 173.533 174.900 0.141 0.000 1.227 137 G CA -0.623 44.527 45.100 0.083 0.000 0.979 137 G HN 0.730 nan 8.290 nan 0.000 0.486 138 A N -0.065 122.834 122.820 0.132 0.000 2.594 138 A HA 0.838 5.159 4.320 0.001 0.000 0.295 138 A C -0.758 176.876 177.584 0.084 0.000 1.071 138 A CA -0.604 51.541 52.037 0.180 0.000 0.685 138 A CB 1.455 20.623 19.000 0.281 0.000 1.285 138 A HN 1.417 nan 8.150 nan 0.000 0.405 139 N N -0.837 117.881 118.700 0.030 0.000 2.710 139 N HA 0.685 5.425 4.740 0.001 0.000 0.257 139 N C -1.804 173.705 175.510 -0.001 0.000 1.327 139 N CA -0.901 52.155 53.050 0.010 0.000 0.861 139 N CB 2.119 40.602 38.487 -0.007 0.000 1.532 139 N HN 0.484 nan 8.380 nan 0.000 0.499 140 V N 0.411 120.336 119.914 0.019 0.000 2.808 140 V HA 0.627 4.748 4.120 0.001 0.000 0.308 140 V C -0.875 175.234 176.094 0.026 0.000 1.099 140 V CA -0.504 61.818 62.300 0.037 0.000 0.920 140 V CB 1.905 33.757 31.823 0.048 0.000 1.014 140 V HN 0.851 nan 8.190 nan 0.000 0.425 141 S N 4.259 119.976 115.700 0.028 0.000 2.548 141 S HA 0.758 5.229 4.470 0.001 0.000 0.286 141 S C -0.854 173.766 174.600 0.034 0.000 1.098 141 S CA -0.545 57.668 58.200 0.021 0.000 0.930 141 S CB 1.963 65.165 63.200 0.003 0.000 1.070 141 S HN 0.561 nan 8.310 nan 0.000 0.480 142 I N 2.194 122.785 120.570 0.036 0.000 2.439 142 I HA 0.477 4.647 4.170 0.001 0.000 0.283 142 I C 0.402 176.551 176.117 0.053 0.000 1.023 142 I CA -0.388 60.942 61.300 0.050 0.000 1.100 142 I CB 1.593 39.628 38.000 0.058 0.000 1.238 142 I HN 0.743 nan 8.210 nan 0.000 0.445 143 G N 4.100 112.932 108.800 0.053 0.000 2.417 143 G HA2 0.515 4.476 3.960 0.001 0.000 0.334 143 G HA3 0.515 4.476 3.960 0.001 0.000 0.334 143 G C -1.465 173.498 174.900 0.105 0.000 1.150 143 G CA -0.338 44.793 45.100 0.052 0.000 0.923 143 G HN 0.752 nan 8.290 nan 0.000 0.485 144 H N -0.377 118.662 119.070 -0.052 0.000 3.017 144 H HA 0.517 5.073 4.556 0.001 0.000 0.340 144 H C -1.338 173.903 175.328 -0.144 0.000 1.014 144 H CA -0.599 55.373 56.048 -0.126 0.000 1.341 144 H CB 1.767 31.493 29.762 -0.059 0.000 1.739 144 H HN 0.454 nan 8.280 nan 0.000 0.506 145 T N 5.586 120.226 114.554 0.144 0.000 2.841 145 T HA 0.303 4.653 4.350 0.001 0.000 0.283 145 T C -1.049 173.764 174.700 0.189 0.000 1.000 145 T CA -0.686 61.457 62.100 0.072 0.000 0.977 145 T CB 1.570 70.398 68.868 -0.066 0.000 0.979 145 T HN 0.424 nan 8.240 nan 0.000 0.446 146 L N 3.355 124.691 121.223 0.187 0.000 2.325 146 L HA 0.660 5.001 4.340 0.001 0.000 0.281 146 L C -0.522 176.570 176.870 0.371 0.000 1.004 146 L CA -0.391 54.634 54.840 0.308 0.000 0.823 146 L CB 1.078 43.319 42.059 0.304 0.000 1.236 146 L HN 0.492 nan 8.230 nan 0.000 0.415 147 K N 4.723 125.377 120.400 0.424 0.000 2.270 147 K HA 0.615 4.936 4.320 0.001 0.000 0.255 147 K C -2.029 174.838 176.600 0.444 0.000 0.936 147 K CA -0.569 55.936 56.287 0.363 0.000 0.809 147 K CB 1.450 34.143 32.500 0.322 0.000 1.131 147 K HN 0.642 nan 8.250 nan 0.000 0.427 148 Y N -0.751 119.599 120.300 0.083 0.000 2.558 148 Y HA 0.394 4.944 4.550 0.001 0.000 0.333 148 Y C -1.408 174.517 175.900 0.042 0.000 1.125 148 Y CA -1.342 56.796 58.100 0.064 0.000 1.039 148 Y CB 0.378 38.873 38.460 0.060 0.000 1.331 148 Y HN 0.089 nan 8.280 nan 0.000 0.456 149 V N 3.192 123.133 119.914 0.044 0.000 2.607 149 V HA 0.410 4.531 4.120 0.001 0.000 0.289 149 V C -0.501 175.593 176.094 0.001 0.000 1.053 149 V CA -0.492 61.794 62.300 -0.024 0.000 0.996 149 V CB 1.356 33.193 31.823 0.024 0.000 0.995 149 V HN 0.826 nan 8.190 nan 0.000 0.476 150 Q N 4.998 124.768 119.800 -0.050 0.000 2.337 150 Q HA 0.373 4.713 4.340 0.001 0.000 0.264 150 Q C -2.535 173.451 176.000 -0.024 0.000 1.007 150 Q CA -1.519 54.270 55.803 -0.022 0.000 0.727 150 Q CB 2.329 31.030 28.738 -0.062 0.000 1.256 150 Q HN 0.601 nan 8.270 nan 0.000 0.467 151 P HA 0.065 nan 4.420 nan 0.000 0.271 151 P C -0.341 176.943 177.300 -0.026 0.000 1.218 151 P CA -0.185 62.928 63.100 0.022 0.000 0.780 151 P CB 1.253 32.990 31.700 0.061 0.000 0.901 152 D N 0.546 120.952 120.400 0.010 0.000 2.178 152 D HA -0.028 4.612 4.640 0.001 0.000 0.201 152 D C 0.206 176.350 176.300 -0.261 0.000 0.980 152 D CA 1.505 55.446 54.000 -0.098 0.000 0.842 152 D CB -0.179 40.700 40.800 0.131 0.000 0.948 152 D HN 0.354 nan 8.370 nan 0.000 0.472 153 F N -0.478 119.438 119.950 -0.056 0.000 2.576 153 F HA 0.369 4.897 4.527 0.001 0.000 0.313 153 F C 0.229 176.029 175.800 0.001 0.000 1.078 153 F CA -1.050 56.945 58.000 -0.008 0.000 0.921 153 F CB 2.008 41.049 39.000 0.069 0.000 1.232 153 F HN -0.584 nan 8.300 nan 0.000 0.459 154 K N 1.034 121.549 120.400 0.191 0.000 2.164 154 K HA 0.559 4.880 4.320 0.001 0.000 0.258 154 K C -1.070 175.613 176.600 0.138 0.000 0.951 154 K CA -0.793 55.570 56.287 0.126 0.000 0.844 154 K CB 1.993 34.538 32.500 0.076 0.000 1.099 154 K HN 0.495 nan 8.250 nan 0.000 0.435 155 T N 3.524 118.147 114.554 0.116 0.000 2.770 155 T HA 0.439 4.789 4.350 0.001 0.000 0.297 155 T C -0.082 174.676 174.700 0.098 0.000 0.997 155 T CA -0.449 61.723 62.100 0.121 0.000 0.949 155 T CB 0.094 69.058 68.868 0.160 0.000 0.941 155 T HN 0.325 nan 8.240 nan 0.000 0.457 156 I N 3.579 124.198 120.570 0.081 0.000 2.509 156 I HA 0.407 4.578 4.170 0.001 0.000 0.293 156 I C -0.639 175.456 176.117 -0.037 0.000 1.020 156 I CA -1.241 60.075 61.300 0.026 0.000 1.088 156 I CB 2.084 40.085 38.000 0.003 0.000 1.267 156 I HN 0.366 nan 8.210 nan 0.000 0.430 157 L N 6.668 127.815 121.223 -0.126 0.000 2.265 157 L HA 0.347 4.688 4.340 0.001 0.000 0.288 157 L C 0.087 176.727 176.870 -0.384 0.000 1.058 157 L CA 0.241 54.827 54.840 -0.423 0.000 0.809 157 L CB 0.390 42.225 42.059 -0.373 0.000 1.179 157 L HN 0.476 nan 8.230 nan 0.000 0.429 158 E N 3.102 123.023 120.200 -0.464 0.000 2.343 158 E HA 0.144 4.494 4.350 0.001 0.000 0.269 158 E C -0.135 176.247 176.600 -0.362 0.000 1.047 158 E CA -0.459 55.747 56.400 -0.324 0.000 0.874 158 E CB 0.714 30.252 29.700 -0.269 0.000 1.033 158 E HN 0.662 nan 8.360 nan 0.000 0.409 159 S N 4.379 119.931 115.700 -0.246 0.000 2.811 159 S HA 0.008 4.479 4.470 0.001 0.000 0.325 159 S C -1.634 172.810 174.600 -0.260 0.000 1.224 159 S CA -0.577 57.491 58.200 -0.221 0.000 1.125 159 S CB -0.437 62.682 63.200 -0.136 0.000 0.867 159 S HN 0.376 nan 8.310 nan 0.000 0.512 160 P HA 0.490 nan 4.420 nan 0.000 0.283 160 P C -0.250 176.965 177.300 -0.142 0.000 1.278 160 P CA -0.555 62.357 63.100 -0.312 0.000 0.834 160 P CB 1.405 32.756 31.700 -0.582 0.000 1.150 161 T N -3.353 111.152 114.554 -0.081 0.000 2.724 161 T HA 0.317 4.668 4.350 0.001 0.000 0.274 161 T C 0.566 175.282 174.700 0.026 0.000 0.984 161 T CA -0.468 61.621 62.100 -0.019 0.000 1.024 161 T CB 0.465 69.321 68.868 -0.021 0.000 1.320 161 T HN 0.408 nan 8.240 nan 0.000 0.555 162 D N -0.567 119.855 120.400 0.037 0.000 2.336 162 D HA 0.113 4.754 4.640 0.001 0.000 0.229 162 D C 0.847 177.180 176.300 0.055 0.000 1.061 162 D CA -0.003 54.031 54.000 0.058 0.000 0.875 162 D CB 0.108 40.935 40.800 0.045 0.000 0.904 162 D HN 0.365 nan 8.370 nan 0.000 0.525 163 K N -0.007 120.417 120.400 0.039 0.000 2.502 163 K HA 0.136 4.457 4.320 0.001 0.000 0.211 163 K C 0.373 176.995 176.600 0.036 0.000 1.259 163 K CA 0.228 56.541 56.287 0.044 0.000 0.983 163 K CB 1.454 33.974 32.500 0.034 0.000 1.054 163 K HN 0.372 nan 8.250 nan 0.000 0.572 164 K N -0.032 120.371 120.400 0.006 0.000 2.498 164 K HA 0.600 4.921 4.320 0.001 0.000 0.254 164 K C -1.175 175.366 176.600 -0.097 0.000 0.933 164 K CA -0.853 55.421 56.287 -0.021 0.000 0.806 164 K CB 2.720 35.205 32.500 -0.025 0.000 1.301 164 K HN -0.180 nan 8.250 nan 0.000 0.432 165 V N 0.500 120.335 119.914 -0.133 0.000 3.049 165 V HA 0.906 5.027 4.120 0.001 0.000 0.309 165 V C -1.229 174.644 176.094 -0.370 0.000 1.148 165 V CA 0.094 62.191 62.300 -0.339 0.000 0.990 165 V CB 2.091 33.705 31.823 -0.349 0.000 1.039 165 V HN 1.130 nan 8.190 nan 0.000 0.430 166 G N 3.831 112.246 108.800 -0.642 0.000 2.646 166 G HA2 0.595 4.556 3.960 0.001 0.000 0.291 166 G HA3 0.595 4.556 3.960 0.001 0.000 0.291 166 G C -2.097 172.374 174.900 -0.716 0.000 1.445 166 G CA -0.555 44.272 45.100 -0.455 0.000 0.814 166 G HN 0.718 nan 8.290 nan 0.000 0.495 167 W N 0.382 121.515 121.300 -0.277 0.000 2.950 167 W HA 0.605 5.265 4.660 0.001 0.000 0.340 167 W C -0.456 175.950 176.519 -0.188 0.000 1.139 167 W CA -0.824 56.282 57.345 -0.399 0.000 1.188 167 W CB 2.731 31.564 29.460 -1.045 0.000 1.426 167 W HN 0.691 nan 8.180 nan 0.000 0.531 168 K N 0.248 120.696 120.400 0.080 0.000 2.507 168 K HA 0.601 4.921 4.320 0.001 0.000 0.251 168 K C -1.613 175.055 176.600 0.114 0.000 0.943 168 K CA -0.777 55.572 56.287 0.104 0.000 0.794 168 K CB 1.886 34.420 32.500 0.056 0.000 1.188 168 K HN 0.128 nan 8.250 nan 0.000 0.428 169 V N 4.902 124.891 119.914 0.124 0.000 2.294 169 V HA 0.271 4.392 4.120 0.001 0.000 0.272 169 V C -0.253 176.037 176.094 0.327 0.000 1.027 169 V CA -0.702 61.651 62.300 0.089 0.000 0.823 169 V CB -0.030 31.552 31.823 -0.400 0.000 1.030 169 V HN 0.778 nan 8.190 nan 0.000 0.457 170 I N 1.873 122.639 120.570 0.328 0.000 2.437 170 I HA 0.605 4.775 4.170 0.001 0.000 0.298 170 I C -0.347 175.920 176.117 0.250 0.000 0.984 170 I CA -0.714 60.780 61.300 0.324 0.000 1.214 170 I CB 0.935 39.030 38.000 0.158 0.000 1.365 170 I HN 0.414 nan 8.210 nan 0.000 0.469 171 F N 5.335 125.215 119.950 -0.116 0.000 2.608 171 F HA 0.125 4.652 4.527 0.001 0.000 0.380 171 F C 0.983 176.635 175.800 -0.247 0.000 1.083 171 F CA 0.565 58.159 58.000 -0.677 0.000 1.266 171 F CB 0.387 39.276 39.000 -0.186 0.000 1.076 171 F HN 0.863 nan 8.300 nan 0.000 0.574 172 N N 2.991 121.145 118.700 -0.909 0.000 2.530 172 N HA 0.133 4.874 4.740 0.001 0.000 0.216 172 N C -1.110 174.013 175.510 -0.644 0.000 1.031 172 N CA 0.891 53.649 53.050 -0.487 0.000 1.063 172 N CB 0.110 38.418 38.487 -0.298 0.000 1.346 172 N HN 0.781 nan 8.380 nan 0.000 0.515 173 N N -0.886 117.301 118.700 -0.855 0.000 2.927 173 N HA 0.316 5.057 4.740 0.001 0.000 0.248 173 N C -1.640 173.604 175.510 -0.443 0.000 1.443 173 N CA -0.698 52.037 53.050 -0.526 0.000 0.870 173 N CB 1.411 39.813 38.487 -0.142 0.000 1.444 173 N HN 0.270 nan 8.380 nan 0.000 0.519 174 M N 0.358 119.920 119.600 -0.064 0.000 2.520 174 M HA 0.513 4.994 4.480 0.001 0.000 0.280 174 M C -1.771 174.602 176.300 0.121 0.000 1.232 174 M CA -0.858 54.473 55.300 0.052 0.000 0.892 174 M CB 2.203 34.938 32.600 0.225 0.000 1.728 174 M HN 0.370 nan 8.290 nan 0.000 0.475 175 V N 3.501 123.481 119.914 0.109 0.000 2.498 175 V HA 0.311 4.432 4.120 0.001 0.000 0.279 175 V C -0.178 176.028 176.094 0.188 0.000 1.048 175 V CA -0.482 61.902 62.300 0.140 0.000 0.967 175 V CB 1.131 33.008 31.823 0.090 0.000 0.988 175 V HN 0.757 nan 8.190 nan 0.000 0.473 176 N N 4.289 123.152 118.700 0.272 0.000 2.558 176 N HA 0.223 4.964 4.740 0.001 0.000 0.242 176 N C -0.060 175.574 175.510 0.207 0.000 0.979 176 N CA -0.354 52.807 53.050 0.186 0.000 0.931 176 N CB 0.673 39.199 38.487 0.065 0.000 1.122 176 N HN 0.739 nan 8.380 nan 0.000 0.508 177 Q N 2.802 122.698 119.800 0.160 0.000 2.439 177 Q HA -0.304 4.036 4.340 0.001 0.000 0.325 177 Q C -0.290 175.920 176.000 0.350 0.000 1.372 177 Q CA 0.900 56.813 55.803 0.183 0.000 0.909 177 Q CB -1.723 27.077 28.738 0.102 0.000 1.167 177 Q HN 0.890 nan 8.270 nan 0.000 0.418 178 N N -4.033 114.821 118.700 0.257 0.000 2.972 178 N HA -0.219 4.521 4.740 0.001 0.000 0.225 178 N C -0.386 175.224 175.510 0.168 0.000 0.883 178 N CA 1.418 54.576 53.050 0.180 0.000 1.010 178 N CB -0.725 37.831 38.487 0.115 0.000 1.052 178 N HN 0.457 nan 8.380 nan 0.000 0.598 179 W N 0.737 122.070 121.300 0.056 0.000 2.492 179 W HA 0.666 5.326 4.660 0.000 0.000 0.373 179 W C 1.305 177.831 176.519 0.011 0.000 1.323 179 W CA 1.170 58.548 57.345 0.055 0.000 1.406 179 W CB -0.287 29.258 29.460 0.142 0.000 1.398 179 W HN 0.230 nan 8.180 nan 0.000 0.671 180 G N 0.147 108.961 108.800 0.023 0.000 2.481 180 G HA2 -0.180 3.780 3.960 0.001 0.000 0.230 180 G HA3 -0.180 3.780 3.960 0.001 0.000 0.230 180 G C -2.486 172.250 174.900 -0.272 0.000 1.210 180 G CA -0.831 43.952 45.100 -0.530 0.000 0.936 180 G HN 0.432 nan 8.290 nan 0.000 0.583 181 P HA 0.609 nan 4.420 nan 0.000 0.273 181 P C -0.861 176.245 177.300 -0.324 0.000 1.250 181 P CA -0.078 62.926 63.100 -0.159 0.000 0.793 181 P CB 0.172 31.825 31.700 -0.078 0.000 1.011 182 Y N -0.456 119.855 120.300 0.018 0.000 2.562 182 Y HA 0.506 5.057 4.550 0.001 0.000 0.343 182 Y C 0.437 176.384 175.900 0.077 0.000 1.025 182 Y CA -0.387 57.725 58.100 0.020 0.000 1.082 182 Y CB 1.620 40.042 38.460 -0.063 0.000 1.264 182 Y HN 0.402 nan 8.280 nan 0.000 0.478 183 D N -1.526 119.041 120.400 0.278 0.000 2.744 183 D HA 0.321 4.962 4.640 0.001 0.000 0.304 183 D C 0.210 176.687 176.300 0.295 0.000 1.179 183 D CA -0.927 53.288 54.000 0.359 0.000 1.024 183 D CB 0.723 41.674 40.800 0.251 0.000 1.453 183 D HN 0.398 nan 8.370 nan 0.000 0.529 184 R N -0.549 120.158 120.500 0.346 0.000 2.303 184 R HA -0.034 4.307 4.340 0.001 0.000 0.225 184 R C -0.065 176.389 176.300 0.256 0.000 1.114 184 R CA 1.151 57.428 56.100 0.295 0.000 1.007 184 R CB -0.163 30.322 30.300 0.309 0.000 0.861 184 R HN 0.468 nan 8.270 nan 0.000 0.471 185 D N -0.402 120.140 120.400 0.237 0.000 2.433 185 D HA 0.067 4.708 4.640 0.001 0.000 0.211 185 D C -0.102 176.369 176.300 0.285 0.000 1.114 185 D CA 0.087 54.222 54.000 0.225 0.000 0.837 185 D CB 0.470 41.367 40.800 0.161 0.000 0.984 185 D HN -0.102 nan 8.370 nan 0.000 0.505 186 S N 1.113 116.988 115.700 0.292 0.000 2.593 186 S HA -0.029 4.441 4.470 0.001 0.000 0.300 186 S C -0.347 174.508 174.600 0.426 0.000 1.267 186 S CA 0.224 58.618 58.200 0.323 0.000 1.065 186 S CB 0.757 64.182 63.200 0.375 0.000 0.807 186 S HN 0.310 nan 8.310 nan 0.000 0.499 187 W N 4.327 125.725 121.300 0.163 0.000 3.259 187 W HA 0.333 4.994 4.660 0.001 0.000 0.331 187 W C -1.438 175.168 176.519 0.145 0.000 1.144 187 W CA -0.596 56.836 57.345 0.145 0.000 1.227 187 W CB 1.467 30.991 29.460 0.107 0.000 1.371 187 W HN 0.574 nan 8.180 nan 0.000 0.491 188 N N 6.876 125.245 118.700 -0.551 0.000 2.296 188 N HA 0.296 5.036 4.740 0.001 0.000 0.294 188 N C -1.630 173.586 175.510 -0.490 0.000 1.033 188 N CA -1.634 51.254 53.050 -0.271 0.000 0.839 188 N CB 3.203 41.650 38.487 -0.067 0.000 1.395 188 N HN 0.092 nan 8.380 nan 0.000 0.479 189 P HA -0.116 nan 4.420 nan 0.000 0.218 189 P C 1.233 178.442 177.300 -0.151 0.000 1.148 189 P CA 0.975 64.080 63.100 0.008 0.000 0.822 189 P CB 0.694 32.440 31.700 0.076 0.000 0.784 190 V N -1.231 118.525 119.914 -0.264 0.000 2.300 190 V HA -0.137 3.983 4.120 0.001 0.000 0.241 190 V C 2.236 177.956 176.094 -0.624 0.000 1.034 190 V CA 1.693 63.690 62.300 -0.505 0.000 1.021 190 V CB -1.494 29.874 31.823 -0.758 0.000 0.662 190 V HN -0.031 nan 8.190 nan 0.000 0.458 191 Y N 0.447 120.596 120.300 -0.251 0.000 2.458 191 Y HA 0.543 5.094 4.550 0.001 0.000 0.256 191 Y C 1.651 177.310 175.900 -0.401 0.000 1.159 191 Y CA 0.330 58.272 58.100 -0.262 0.000 1.261 191 Y CB -0.196 38.155 38.460 -0.182 0.000 1.119 191 Y HN 0.355 nan 8.280 nan 0.000 0.524 192 G N 1.275 109.692 108.800 -0.639 0.000 2.531 192 G HA2 -0.360 3.601 3.960 0.001 0.000 0.274 192 G HA3 -0.360 3.601 3.960 0.001 0.000 0.274 192 G C -0.292 174.173 174.900 -0.726 0.000 1.159 192 G CA 0.008 44.275 45.100 -1.389 0.000 0.969 192 G HN 0.346 nan 8.290 nan 0.000 0.554 193 N N 1.749 120.269 118.700 -0.300 0.000 2.420 193 N HA 0.354 5.095 4.740 0.001 0.000 0.249 193 N C 0.977 176.532 175.510 0.074 0.000 1.033 193 N CA 0.090 53.186 53.050 0.078 0.000 0.944 193 N CB 0.996 39.684 38.487 0.335 0.000 1.113 193 N HN 0.601 nan 8.380 nan 0.000 0.502 194 Q N 3.417 123.127 119.800 -0.151 0.000 2.280 194 Q HA 0.132 4.472 4.340 0.001 0.000 0.202 194 Q C 1.677 177.216 176.000 -0.767 0.000 0.903 194 Q CA -0.241 55.312 55.803 -0.417 0.000 0.948 194 Q CB 0.559 28.933 28.738 -0.605 0.000 1.058 194 Q HN 0.638 nan 8.270 nan 0.000 0.493 195 L N -0.219 120.597 121.223 -0.678 0.000 2.011 195 L HA -0.236 4.104 4.340 0.001 0.000 0.225 195 L C 0.603 176.782 176.870 -1.152 0.000 1.084 195 L CA 1.725 55.956 54.840 -1.016 0.000 0.791 195 L CB 0.032 41.329 42.059 -1.270 0.000 0.898 195 L HN 0.328 nan 8.230 nan 0.000 0.440 196 F N -1.532 117.896 119.950 -0.870 0.000 2.791 196 F HA 0.297 4.824 4.527 0.001 0.000 0.308 196 F C 0.590 176.328 175.800 -0.104 0.000 1.138 196 F CA -0.387 57.314 58.000 -0.499 0.000 1.294 196 F CB -0.105 38.530 39.000 -0.608 0.000 0.975 196 F HN -0.020 nan 8.300 nan 0.000 0.512 197 M N 1.462 121.062 119.600 0.001 0.000 2.146 197 M HA 0.142 4.622 4.480 0.001 0.000 0.352 197 M C 1.403 177.629 176.300 -0.124 0.000 1.343 197 M CA 0.070 55.358 55.300 -0.020 0.000 1.115 197 M CB 1.017 33.574 32.600 -0.071 0.000 1.657 197 M HN 0.248 nan 8.290 nan 0.000 0.471 198 K N 2.800 123.117 120.400 -0.138 0.000 2.007 198 K HA -0.015 4.306 4.320 0.001 0.000 0.206 198 K C 0.299 176.799 176.600 -0.167 0.000 1.047 198 K CA 1.589 57.799 56.287 -0.128 0.000 0.937 198 K CB 0.210 32.643 32.500 -0.111 0.000 0.718 198 K HN 0.829 nan 8.250 nan 0.000 0.438 199 T N -2.625 111.812 114.554 -0.194 0.000 2.907 199 T HA 0.406 4.757 4.350 0.001 0.000 0.292 199 T C 0.440 175.119 174.700 -0.034 0.000 1.043 199 T CA -0.989 61.041 62.100 -0.117 0.000 1.003 199 T CB 2.065 70.917 68.868 -0.027 0.000 1.084 199 T HN 0.103 nan 8.240 nan 0.000 0.483 200 R N 0.627 121.122 120.500 -0.007 0.000 2.189 200 R HA 0.216 4.557 4.340 0.001 0.000 0.203 200 R C 0.563 177.109 176.300 0.410 0.000 1.012 200 R CA 0.618 56.770 56.100 0.085 0.000 1.015 200 R CB -0.022 30.092 30.300 -0.311 0.000 0.938 200 R HN 0.616 nan 8.270 nan 0.000 0.472 201 N N -0.691 118.237 118.700 0.380 0.000 2.143 201 N HA 0.091 4.832 4.740 0.001 0.000 0.229 201 N C -0.076 175.691 175.510 0.428 0.000 1.294 201 N CA -0.078 53.238 53.050 0.444 0.000 0.883 201 N CB 1.475 40.118 38.487 0.261 0.000 1.148 201 N HN 0.080 nan 8.380 nan 0.000 0.511 202 G N 0.387 109.439 108.800 0.421 0.000 2.647 202 G HA2 0.094 4.055 3.960 0.001 0.000 0.234 202 G HA3 0.094 4.055 3.960 0.001 0.000 0.234 202 G C 0.829 175.868 174.900 0.232 0.000 1.252 202 G CA 0.075 45.336 45.100 0.268 0.000 0.846 202 G HN 0.267 nan 8.290 nan 0.000 0.589 203 S N 1.296 117.020 115.700 0.040 0.000 2.572 203 S HA 0.163 4.634 4.470 0.001 0.000 0.228 203 S C 1.133 175.696 174.600 -0.061 0.000 0.963 203 S CA -0.306 57.819 58.200 -0.125 0.000 0.939 203 S CB -0.193 62.922 63.200 -0.142 0.000 0.804 203 S HN 0.707 nan 8.310 nan 0.000 0.480 204 M N 1.679 121.304 119.600 0.043 0.000 2.114 204 M HA 0.417 4.897 4.480 0.001 0.000 0.293 204 M C 0.077 176.429 176.300 0.086 0.000 1.201 204 M CA -0.355 54.957 55.300 0.021 0.000 1.107 204 M CB -0.112 32.479 32.600 -0.016 0.000 1.405 204 M HN 0.209 nan 8.290 nan 0.000 0.486 205 K N 0.442 120.862 120.400 0.035 0.000 2.180 205 K HA 0.508 4.828 4.320 0.001 0.000 0.251 205 K C 0.956 177.565 176.600 0.014 0.000 1.014 205 K CA -0.110 56.223 56.287 0.078 0.000 0.913 205 K CB 0.110 32.629 32.500 0.031 0.000 1.008 205 K HN 0.658 nan 8.250 nan 0.000 0.490 206 A N 1.663 124.536 122.820 0.090 0.000 1.865 206 A HA -0.210 4.111 4.320 0.001 0.000 0.217 206 A C 2.394 179.737 177.584 -0.401 0.000 1.191 206 A CA 2.250 54.136 52.037 -0.250 0.000 0.623 206 A CB -1.444 17.603 19.000 0.078 0.000 0.826 206 A HN 0.920 nan 8.150 nan 0.000 0.444 207 A N -0.873 121.891 122.820 -0.092 0.000 2.131 207 A HA -0.145 4.176 4.320 0.001 0.000 0.220 207 A C 1.298 178.898 177.584 0.027 0.000 1.158 207 A CA 1.890 53.967 52.037 0.068 0.000 0.665 207 A CB -0.417 18.642 19.000 0.098 0.000 0.795 207 A HN 0.447 nan 8.150 nan 0.000 0.460 208 D N -1.559 118.771 120.400 -0.117 0.000 2.363 208 D HA 0.065 4.706 4.640 0.001 0.000 0.214 208 D C 0.621 176.795 176.300 -0.209 0.000 1.093 208 D CA 0.146 54.090 54.000 -0.092 0.000 0.837 208 D CB -0.004 40.758 40.800 -0.062 0.000 0.948 208 D HN 0.399 nan 8.370 nan 0.000 0.507 209 N N -0.146 118.266 118.700 -0.479 0.000 2.321 209 N HA 0.071 4.812 4.740 0.001 0.000 0.242 209 N C -1.024 174.156 175.510 -0.549 0.000 1.141 209 N CA -0.168 52.515 53.050 -0.612 0.000 0.864 209 N CB -0.015 37.800 38.487 -1.121 0.000 1.100 209 N HN -0.176 nan 8.380 nan 0.000 0.510 210 F N 0.384 120.266 119.950 -0.113 0.000 2.399 210 F HA 0.370 4.898 4.527 0.001 0.000 0.334 210 F C 0.465 176.282 175.800 0.028 0.000 1.097 210 F CA -1.211 56.782 58.000 -0.012 0.000 1.076 210 F CB 0.661 39.661 39.000 -0.000 0.000 1.162 210 F HN -0.110 nan 8.300 nan 0.000 0.495 211 L N 2.920 124.316 121.223 0.288 0.000 2.559 211 L HA 0.002 4.343 4.340 0.001 0.000 0.282 211 L C 0.131 177.105 176.870 0.174 0.000 1.232 211 L CA 0.048 54.997 54.840 0.182 0.000 0.885 211 L CB -0.249 41.929 42.059 0.199 0.000 1.131 211 L HN 0.560 nan 8.230 nan 0.000 0.498 212 D N 7.152 127.602 120.400 0.083 0.000 2.450 212 D HA 0.068 4.709 4.640 0.001 0.000 0.247 212 D C -1.559 174.706 176.300 -0.057 0.000 1.162 212 D CA -1.416 52.610 54.000 0.043 0.000 0.879 212 D CB 1.063 41.877 40.800 0.023 0.000 1.163 212 D HN 0.436 nan 8.370 nan 0.000 0.472 213 P HA -0.203 nan 4.420 nan 0.000 0.217 213 P C 0.639 177.820 177.300 -0.198 0.000 1.148 213 P CA 0.937 63.804 63.100 -0.389 0.000 0.828 213 P CB 0.245 31.729 31.700 -0.360 0.000 0.783 214 N N 0.190 118.834 118.700 -0.093 0.000 2.443 214 N HA -0.103 4.638 4.740 0.001 0.000 0.184 214 N C 1.259 176.751 175.510 -0.030 0.000 1.037 214 N CA 0.986 54.007 53.050 -0.049 0.000 0.896 214 N CB -0.357 38.117 38.487 -0.023 0.000 0.959 214 N HN 0.377 nan 8.380 nan 0.000 0.442 215 K N -0.326 120.055 120.400 -0.031 0.000 2.397 215 K HA 0.338 4.659 4.320 0.001 0.000 0.202 215 K C -0.012 176.598 176.600 0.017 0.000 1.022 215 K CA -0.220 56.069 56.287 0.004 0.000 1.141 215 K CB 0.908 33.419 32.500 0.018 0.000 0.857 215 K HN 0.031 nan 8.250 nan 0.000 0.514 216 A N 0.557 123.364 122.820 -0.022 0.000 2.437 216 A HA 0.424 4.745 4.320 0.001 0.000 0.292 216 A C -0.423 177.191 177.584 0.050 0.000 1.173 216 A CA -0.616 51.435 52.037 0.023 0.000 0.785 216 A CB 1.286 20.236 19.000 -0.083 0.000 1.351 216 A HN 0.047 nan 8.150 nan 0.000 0.431 217 S N 0.086 115.884 115.700 0.162 0.000 2.593 217 S HA 0.081 4.552 4.470 0.001 0.000 0.300 217 S C 1.552 176.235 174.600 0.140 0.000 1.267 217 S CA 0.392 58.721 58.200 0.216 0.000 1.065 217 S CB 0.124 63.589 63.200 0.442 0.000 0.807 217 S HN 1.758 nan 8.310 nan 0.000 0.499 218 S N 4.888 120.645 115.700 0.095 0.000 2.447 218 S HA -0.081 4.390 4.470 0.001 0.000 0.233 218 S C 1.543 176.184 174.600 0.069 0.000 1.006 218 S CA 0.730 58.959 58.200 0.047 0.000 0.957 218 S CB -0.401 62.814 63.200 0.025 0.000 0.773 218 S HN 0.658 nan 8.310 nan 0.000 0.507 219 L N 1.001 122.287 121.223 0.105 0.000 2.291 219 L HA 0.210 4.550 4.340 0.001 0.000 0.214 219 L C 2.313 179.367 176.870 0.305 0.000 1.120 219 L CA 0.974 55.858 54.840 0.074 0.000 0.799 219 L CB -0.671 41.262 42.059 -0.211 0.000 0.925 219 L HN 0.336 nan 8.230 nan 0.000 0.446 220 L N -1.470 119.959 121.223 0.343 0.000 2.141 220 L HA -0.182 4.159 4.340 0.001 0.000 0.209 220 L C 2.350 179.376 176.870 0.260 0.000 1.094 220 L CA 1.464 56.532 54.840 0.381 0.000 0.763 220 L CB -0.445 41.745 42.059 0.218 0.000 0.908 220 L HN 0.469 nan 8.230 nan 0.000 0.437 221 S N -2.692 113.076 115.700 0.113 0.000 2.783 221 S HA 0.031 4.502 4.470 0.001 0.000 0.205 221 S C 1.930 176.595 174.600 0.107 0.000 0.910 221 S CA 0.349 58.606 58.200 0.095 0.000 0.861 221 S CB -0.067 63.114 63.200 -0.031 0.000 0.830 221 S HN 0.099 nan 8.310 nan 0.000 0.630 222 S N 1.365 117.101 115.700 0.059 0.000 2.383 222 S HA 0.393 4.864 4.470 0.001 0.000 0.229 222 S C 1.181 175.816 174.600 0.060 0.000 1.030 222 S CA 1.019 59.246 58.200 0.045 0.000 1.002 222 S CB -1.072 62.134 63.200 0.010 0.000 0.829 222 S HN 1.373 nan 8.310 nan 0.000 0.467 223 G N 0.329 109.172 108.800 0.072 0.000 2.479 223 G HA2 0.029 3.990 3.960 0.001 0.000 0.686 223 G HA3 0.029 3.990 3.960 0.001 0.000 0.686 223 G C -1.084 173.730 174.900 -0.143 0.000 1.295 223 G CA -0.672 44.446 45.100 0.031 0.000 0.922 223 G HN 0.301 nan 8.290 nan 0.000 0.582 224 F N 1.004 120.589 119.950 -0.608 0.000 2.469 224 F HA 0.762 5.290 4.527 0.001 0.000 0.332 224 F C 0.251 175.792 175.800 -0.431 0.000 1.103 224 F CA -0.677 56.901 58.000 -0.703 0.000 0.979 224 F CB 2.251 40.426 39.000 -1.374 0.000 1.137 224 F HN 0.487 nan 8.300 nan 0.000 0.463 225 S N 7.492 122.474 115.700 -1.198 0.000 2.461 225 S HA 0.406 4.877 4.470 0.001 0.000 0.322 225 S C -2.606 171.073 174.600 -1.535 0.000 1.063 225 S CA -1.156 56.445 58.200 -0.999 0.000 1.120 225 S CB 0.862 63.738 63.200 -0.540 0.000 0.968 225 S HN 0.404 nan 8.310 nan 0.000 0.467 226 P HA 0.213 nan 4.420 nan 0.000 0.268 226 P C -0.494 176.170 177.300 -1.060 0.000 1.205 226 P CA 0.020 62.332 63.100 -1.312 0.000 0.771 226 P CB 0.409 31.605 31.700 -0.842 0.000 0.858 227 D N 2.704 122.335 120.400 -1.282 0.000 2.968 227 D HA 0.230 4.871 4.640 0.001 0.000 0.301 227 D C -1.337 174.635 176.300 -0.547 0.000 1.226 227 D CA -0.242 53.355 54.000 -0.672 0.000 0.746 227 D CB -0.456 40.098 40.800 -0.410 0.000 1.278 227 D HN 0.121 nan 8.370 nan 0.000 0.544 228 F N 0.580 120.282 119.950 -0.412 0.000 2.470 228 F HA 0.814 5.341 4.527 0.001 0.000 0.329 228 F C 0.726 176.320 175.800 -0.343 0.000 1.072 228 F CA -1.383 56.202 58.000 -0.692 0.000 0.989 228 F CB 1.941 39.986 39.000 -1.591 0.000 1.193 228 F HN 0.060 nan 8.300 nan 0.000 0.481 229 A N 1.145 123.997 122.820 0.052 0.000 2.371 229 A HA 0.795 5.116 4.320 0.001 0.000 0.311 229 A C -0.954 176.872 177.584 0.404 0.000 1.068 229 A CA -0.575 51.586 52.037 0.206 0.000 0.744 229 A CB 1.439 20.559 19.000 0.201 0.000 1.239 229 A HN 0.671 nan 8.150 nan 0.000 0.435 230 T N 1.448 116.210 114.554 0.347 0.000 2.848 230 T HA 0.548 4.899 4.350 0.001 0.000 0.285 230 T C -0.754 174.080 174.700 0.222 0.000 0.995 230 T CA -0.365 61.962 62.100 0.379 0.000 0.970 230 T CB 1.451 70.550 68.868 0.385 0.000 0.976 230 T HN 0.510 nan 8.240 nan 0.000 0.441 231 V N 4.559 124.585 119.914 0.188 0.000 2.398 231 V HA 0.542 4.663 4.120 0.001 0.000 0.286 231 V C -0.262 175.920 176.094 0.145 0.000 1.026 231 V CA -0.755 61.622 62.300 0.129 0.000 0.868 231 V CB 1.245 33.115 31.823 0.079 0.000 0.982 231 V HN 0.780 nan 8.190 nan 0.000 0.443 232 I N 4.378 125.053 120.570 0.175 0.000 2.433 232 I HA 0.519 4.690 4.170 0.001 0.000 0.292 232 I C 0.361 176.639 176.117 0.269 0.000 1.001 232 I CA -0.310 61.129 61.300 0.232 0.000 1.119 232 I CB 2.419 40.601 38.000 0.303 0.000 1.289 232 I HN 0.716 nan 8.210 nan 0.000 0.438 233 T N 3.053 117.696 114.554 0.147 0.000 2.945 233 T HA 0.794 5.145 4.350 0.001 0.000 0.286 233 T C -0.564 174.030 174.700 -0.176 0.000 1.025 233 T CA -0.784 61.337 62.100 0.034 0.000 1.039 233 T CB 2.234 71.113 68.868 0.018 0.000 1.068 233 T HN 0.459 nan 8.240 nan 0.000 0.497 234 M N 2.570 121.929 119.600 -0.402 0.000 2.277 234 M HA 0.402 4.883 4.480 0.001 0.000 0.282 234 M C -1.655 174.387 176.300 -0.429 0.000 1.074 234 M CA -0.617 54.294 55.300 -0.648 0.000 0.954 234 M CB 1.970 33.550 32.600 -1.699 0.000 1.672 234 M HN 0.811 nan 8.290 nan 0.000 0.471 235 D N 2.772 122.991 120.400 -0.302 0.000 2.458 235 D HA 0.123 4.764 4.640 0.001 0.000 0.243 235 D C 0.578 176.758 176.300 -0.199 0.000 1.146 235 D CA 0.635 54.514 54.000 -0.200 0.000 0.877 235 D CB 0.985 41.699 40.800 -0.143 0.000 1.176 235 D HN 0.734 nan 8.370 nan 0.000 0.461 236 R N 2.311 122.728 120.500 -0.137 0.000 2.235 236 R HA 0.003 4.344 4.340 0.001 0.000 0.213 236 R C 1.188 177.445 176.300 -0.071 0.000 1.059 236 R CA 0.643 56.686 56.100 -0.096 0.000 0.997 236 R CB 0.263 30.532 30.300 -0.052 0.000 0.884 236 R HN 0.406 nan 8.270 nan 0.000 0.462 237 K N 0.061 120.417 120.400 -0.073 0.000 2.393 237 K HA 0.162 4.482 4.320 0.001 0.000 0.193 237 K C 0.357 176.925 176.600 -0.053 0.000 1.026 237 K CA 0.057 56.313 56.287 -0.052 0.000 1.064 237 K CB 0.673 33.146 32.500 -0.045 0.000 0.833 237 K HN 0.038 nan 8.250 nan 0.000 0.521 238 A N 1.438 124.212 122.820 -0.077 0.000 2.565 238 A HA -0.033 4.287 4.320 0.001 0.000 0.237 238 A C 1.537 179.098 177.584 -0.039 0.000 1.053 238 A CA 0.430 52.425 52.037 -0.069 0.000 0.755 238 A CB 0.366 19.300 19.000 -0.110 0.000 0.980 238 A HN 0.211 nan 8.150 nan 0.000 0.506 239 S N 1.362 117.049 115.700 -0.022 0.000 2.356 239 S HA -0.105 4.366 4.470 0.001 0.000 0.223 239 S C 1.155 175.760 174.600 0.007 0.000 1.032 239 S CA 1.603 59.800 58.200 -0.006 0.000 1.005 239 S CB -0.234 62.964 63.200 -0.003 0.000 0.867 239 S HN 0.715 nan 8.310 nan 0.000 0.449 240 K N 1.525 121.933 120.400 0.013 0.000 2.264 240 K HA 0.182 4.503 4.320 0.001 0.000 0.277 240 K C -0.143 176.494 176.600 0.063 0.000 1.067 240 K CA -0.319 55.992 56.287 0.040 0.000 0.900 240 K CB 0.535 33.062 32.500 0.045 0.000 1.124 240 K HN 0.143 nan 8.250 nan 0.000 0.469 241 Q N 3.274 123.131 119.800 0.094 0.000 2.217 241 Q HA 0.036 4.377 4.340 0.001 0.000 0.226 241 Q C -0.549 175.655 176.000 0.340 0.000 0.875 241 Q CA 0.169 56.078 55.803 0.177 0.000 0.974 241 Q CB 0.692 29.512 28.738 0.138 0.000 1.079 241 Q HN 0.597 nan 8.270 nan 0.000 0.463 242 Q N -0.310 119.649 119.800 0.265 0.000 2.375 242 Q HA 0.606 4.946 4.340 0.001 0.000 0.271 242 Q C -0.747 175.405 176.000 0.252 0.000 1.074 242 Q CA -0.494 55.448 55.803 0.231 0.000 0.808 242 Q CB 1.789 30.594 28.738 0.112 0.000 1.327 242 Q HN -0.198 nan 8.270 nan 0.000 0.441 243 T N 1.920 116.613 114.554 0.232 0.000 2.916 243 T HA 0.463 4.814 4.350 0.001 0.000 0.298 243 T C -0.637 174.138 174.700 0.125 0.000 1.031 243 T CA -0.752 61.485 62.100 0.228 0.000 0.993 243 T CB 1.165 70.281 68.868 0.412 0.000 1.045 243 T HN 0.409 nan 8.240 nan 0.000 0.454 244 N N 1.995 120.761 118.700 0.111 0.000 2.456 244 N HA 0.692 5.432 4.740 0.001 0.000 0.296 244 N C -0.941 174.632 175.510 0.105 0.000 1.102 244 N CA -0.522 52.582 53.050 0.089 0.000 0.924 244 N CB 2.128 40.657 38.487 0.070 0.000 1.186 244 N HN 0.630 nan 8.380 nan 0.000 0.492 245 I N 0.097 120.739 120.570 0.120 0.000 2.752 245 I HA 0.258 4.428 4.170 0.001 0.000 0.295 245 I C -1.544 174.681 176.117 0.181 0.000 1.219 245 I CA -0.676 60.705 61.300 0.136 0.000 1.030 245 I CB 2.130 40.203 38.000 0.121 0.000 1.259 245 I HN 0.262 nan 8.210 nan 0.000 0.423 246 D N 6.660 127.156 120.400 0.160 0.000 2.217 246 D HA 0.445 5.086 4.640 0.001 0.000 0.243 246 D C -0.885 175.545 176.300 0.217 0.000 1.054 246 D CA -0.118 53.987 54.000 0.176 0.000 0.838 246 D CB 2.804 43.673 40.800 0.114 0.000 1.162 246 D HN 0.122 nan 8.370 nan 0.000 0.472 247 V N 3.120 123.210 119.914 0.293 0.000 2.448 247 V HA 0.424 4.545 4.120 0.001 0.000 0.295 247 V C -0.153 176.133 176.094 0.319 0.000 1.025 247 V CA -0.707 61.788 62.300 0.325 0.000 0.859 247 V CB 1.581 33.644 31.823 0.401 0.000 0.988 247 V HN 0.341 nan 8.190 nan 0.000 0.431 248 I N 5.173 125.935 120.570 0.321 0.000 2.418 248 I HA 0.468 4.639 4.170 0.001 0.000 0.287 248 I C -0.977 175.390 176.117 0.417 0.000 1.008 248 I CA -0.389 61.095 61.300 0.306 0.000 1.104 248 I CB 1.541 39.656 38.000 0.191 0.000 1.264 248 I HN 0.387 nan 8.210 nan 0.000 0.438 249 Y N 4.404 124.794 120.300 0.151 0.000 2.341 249 Y HA 0.632 5.183 4.550 0.001 0.000 0.337 249 Y C 0.223 176.216 175.900 0.154 0.000 1.014 249 Y CA -0.809 57.397 58.100 0.175 0.000 1.111 249 Y CB 1.474 40.026 38.460 0.153 0.000 1.194 249 Y HN 0.514 nan 8.280 nan 0.000 0.462 250 E N 2.132 122.493 120.200 0.269 0.000 2.367 250 E HA 0.555 4.906 4.350 0.001 0.000 0.273 250 E C -1.299 175.410 176.600 0.182 0.000 0.903 250 E CA -1.242 55.273 56.400 0.192 0.000 0.764 250 E CB 2.988 32.767 29.700 0.133 0.000 1.252 250 E HN 0.481 nan 8.360 nan 0.000 0.446 251 R N 1.845 122.408 120.500 0.105 0.000 2.532 251 R HA 0.474 4.815 4.340 0.001 0.000 0.297 251 R C -1.824 174.447 176.300 -0.049 0.000 0.984 251 R CA -0.499 55.605 56.100 0.006 0.000 0.884 251 R CB 1.479 31.801 30.300 0.037 0.000 1.182 251 R HN 0.255 nan 8.270 nan 0.000 0.442 252 V N 5.075 124.910 119.914 -0.133 0.000 2.417 252 V HA 0.525 4.646 4.120 0.001 0.000 0.291 252 V C -0.063 175.907 176.094 -0.206 0.000 1.024 252 V CA -0.708 61.519 62.300 -0.122 0.000 0.861 252 V CB 1.595 33.348 31.823 -0.116 0.000 0.985 252 V HN 0.734 nan 8.190 nan 0.000 0.436 253 R N 2.482 122.902 120.500 -0.133 0.000 2.514 253 R HA 0.565 4.906 4.340 0.001 0.000 0.301 253 R C -1.268 174.876 176.300 -0.259 0.000 0.962 253 R CA -0.832 55.154 56.100 -0.190 0.000 0.882 253 R CB 1.817 32.130 30.300 0.022 0.000 1.143 253 R HN 0.631 nan 8.270 nan 0.000 0.452 254 D N 0.281 120.299 120.400 -0.638 0.000 2.387 254 D HA 0.145 4.785 4.640 0.001 0.000 0.255 254 D C -0.870 175.325 176.300 -0.175 0.000 1.081 254 D CA -0.113 53.556 54.000 -0.552 0.000 0.994 254 D CB 1.101 41.359 40.800 -0.902 0.000 1.127 254 D HN 0.325 nan 8.370 nan 0.000 0.513 255 D N 0.159 120.577 120.400 0.030 0.000 2.454 255 D HA 0.119 4.760 4.640 0.001 0.000 0.247 255 D C -1.652 174.899 176.300 0.418 0.000 1.129 255 D CA -0.580 53.559 54.000 0.232 0.000 0.877 255 D CB -0.003 40.783 40.800 -0.022 0.000 1.082 255 D HN 0.240 nan 8.370 nan 0.000 0.537 256 Y N 3.316 123.885 120.300 0.449 0.000 2.404 256 Y HA 0.359 4.910 4.550 0.001 0.000 0.344 256 Y C -0.436 175.701 175.900 0.395 0.000 0.970 256 Y CA -0.367 57.984 58.100 0.418 0.000 1.180 256 Y CB 0.656 39.376 38.460 0.433 0.000 1.138 256 Y HN 0.277 nan 8.280 nan 0.000 0.510 257 Q N 6.334 126.119 119.800 -0.025 0.000 2.309 257 Q HA 0.567 4.907 4.340 0.001 0.000 0.264 257 Q C -1.390 174.589 176.000 -0.036 0.000 1.008 257 Q CA -1.000 54.858 55.803 0.093 0.000 0.853 257 Q CB 2.838 31.661 28.738 0.143 0.000 1.314 257 Q HN 0.697 nan 8.270 nan 0.000 0.448 258 L N 3.022 124.332 121.223 0.145 0.000 2.365 258 L HA 0.551 4.892 4.340 0.001 0.000 0.273 258 L C -0.725 176.379 176.870 0.389 0.000 1.000 258 L CA -0.884 54.040 54.840 0.140 0.000 0.819 258 L CB 1.506 43.458 42.059 -0.178 0.000 1.284 258 L HN 0.723 nan 8.230 nan 0.000 0.418 259 H N 1.365 120.639 119.070 0.339 0.000 2.930 259 H HA 0.179 4.736 4.556 0.001 0.000 0.371 259 H C -1.929 173.583 175.328 0.306 0.000 1.169 259 H CA -0.927 55.330 56.048 0.349 0.000 1.157 259 H CB 1.466 31.329 29.762 0.167 0.000 1.789 259 H HN 0.753 nan 8.280 nan 0.000 0.547 260 W N 6.351 127.502 121.300 -0.248 0.000 2.335 260 W HA 0.142 4.802 4.660 0.000 0.000 0.306 260 W C 0.312 176.555 176.519 -0.460 0.000 1.216 260 W CA 0.330 57.231 57.345 -0.739 0.000 1.237 260 W CB 1.489 30.352 29.460 -0.995 0.000 1.243 260 W HN 0.940 nan 8.180 nan 0.000 0.493 261 T N 0.362 114.318 114.554 -0.996 0.000 2.668 261 T HA -0.154 4.196 4.350 0.001 0.000 0.262 261 T C 1.306 175.614 174.700 -0.653 0.000 1.045 261 T CA 2.469 64.153 62.100 -0.693 0.000 1.152 261 T CB -0.247 68.230 68.868 -0.651 0.000 0.864 261 T HN 0.761 nan 8.240 nan 0.000 0.419 262 S N -2.431 112.570 115.700 -1.166 0.000 4.370 262 S HA -0.023 4.448 4.470 0.001 0.000 0.066 262 S C 1.085 175.367 174.600 -0.529 0.000 0.840 262 S CA 0.462 58.345 58.200 -0.527 0.000 1.142 262 S CB -1.092 61.991 63.200 -0.195 0.000 0.604 262 S HN 0.478 nan 8.310 nan 0.000 0.776 263 T N 2.794 116.778 114.554 -0.949 0.000 2.954 263 T HA 0.399 4.750 4.350 0.001 0.000 0.252 263 T C 0.085 174.242 174.700 -0.904 0.000 0.983 263 T CA 0.623 62.348 62.100 -0.626 0.000 0.941 263 T CB 0.207 68.837 68.868 -0.397 0.000 1.141 263 T HN 0.828 nan 8.240 nan 0.000 0.500 264 N N -0.708 117.090 118.700 -1.503 0.000 3.339 264 N HA 0.110 4.851 4.740 0.001 0.000 0.275 264 N C -1.985 172.931 175.510 -0.991 0.000 1.514 264 N CA -0.786 51.641 53.050 -1.039 0.000 0.879 264 N CB 0.520 38.817 38.487 -0.317 0.000 1.557 264 N HN 0.126 nan 8.380 nan 0.000 0.524 265 W N 0.451 121.658 121.300 -0.156 0.000 2.438 265 W HA 0.564 5.225 4.660 0.001 0.000 0.324 265 W C 0.541 176.982 176.519 -0.130 0.000 1.119 265 W CA -0.381 56.917 57.345 -0.078 0.000 1.221 265 W CB 1.223 30.719 29.460 0.059 0.000 1.253 265 W HN 0.327 nan 8.180 nan 0.000 0.555 266 K N 1.920 122.334 120.400 0.024 0.000 2.471 266 K HA 0.644 4.965 4.320 0.001 0.000 0.252 266 K C -0.300 176.356 176.600 0.094 0.000 0.938 266 K CA -0.608 55.648 56.287 -0.050 0.000 0.796 266 K CB 1.346 33.709 32.500 -0.228 0.000 1.161 266 K HN 0.676 nan 8.250 nan 0.000 0.425 267 G N 1.200 110.007 108.800 0.012 0.000 2.432 267 G HA2 0.589 4.550 3.960 0.001 0.000 0.331 267 G HA3 0.589 4.550 3.960 0.001 0.000 0.331 267 G C -0.832 174.053 174.900 -0.025 0.000 1.170 267 G CA -0.525 44.513 45.100 -0.103 0.000 0.943 267 G HN 0.565 nan 8.290 nan 0.000 0.483 268 T N -1.504 113.014 114.554 -0.060 0.000 2.903 268 T HA 0.633 4.983 4.350 0.001 0.000 0.299 268 T C -0.985 173.804 174.700 0.147 0.000 1.093 268 T CA -1.022 61.199 62.100 0.202 0.000 1.002 268 T CB 2.280 71.294 68.868 0.244 0.000 1.127 268 T HN 0.515 nan 8.240 nan 0.000 0.488 269 N N 0.211 119.087 118.700 0.293 0.000 2.346 269 N HA 0.542 5.283 4.740 0.001 0.000 0.289 269 N C -1.379 174.261 175.510 0.216 0.000 1.027 269 N CA -0.373 52.888 53.050 0.351 0.000 0.864 269 N CB 2.179 40.964 38.487 0.496 0.000 1.370 269 N HN 0.730 nan 8.380 nan 0.000 0.481 270 T N 2.916 117.559 114.554 0.149 0.000 2.758 270 T HA 0.337 4.688 4.350 0.001 0.000 0.285 270 T C -0.257 174.419 174.700 -0.039 0.000 0.981 270 T CA -0.536 61.576 62.100 0.019 0.000 0.965 270 T CB 0.550 69.383 68.868 -0.059 0.000 0.927 270 T HN 0.332 nan 8.240 nan 0.000 0.448 271 K N 2.265 122.633 120.400 -0.053 0.000 2.237 271 K HA 0.209 4.529 4.320 0.001 0.000 0.270 271 K C -0.110 176.387 176.600 -0.171 0.000 1.015 271 K CA -0.665 55.562 56.287 -0.100 0.000 0.949 271 K CB 0.385 32.856 32.500 -0.048 0.000 0.976 271 K HN 0.535 nan 8.250 nan 0.000 0.472 272 D N 1.721 121.998 120.400 -0.205 0.000 2.692 272 D HA -0.191 4.450 4.640 0.001 0.000 0.233 272 D C 0.746 176.884 176.300 -0.270 0.000 1.172 272 D CA 0.742 54.621 54.000 -0.202 0.000 0.636 272 D CB -0.439 40.279 40.800 -0.137 0.000 1.028 272 D HN 0.447 nan 8.370 nan 0.000 0.419 273 K N -1.011 119.142 120.400 -0.411 0.000 2.026 273 K HA -0.064 4.257 4.320 0.001 0.000 0.208 273 K C 0.613 176.721 176.600 -0.820 0.000 1.048 273 K CA 1.214 57.037 56.287 -0.774 0.000 0.929 273 K CB 0.200 31.913 32.500 -1.311 0.000 0.713 273 K HN 0.436 nan 8.250 nan 0.000 0.439 274 W N -0.109 121.094 121.300 -0.162 0.000 2.864 274 W HA 0.312 4.972 4.660 0.001 0.000 0.343 274 W C -0.783 175.662 176.519 -0.123 0.000 1.109 274 W CA -0.621 56.643 57.345 -0.134 0.000 1.192 274 W CB 1.304 30.671 29.460 -0.154 0.000 1.426 274 W HN -0.314 nan 8.180 nan 0.000 0.529 275 T N 1.919 116.563 114.554 0.151 0.000 2.937 275 T HA 0.196 4.547 4.350 0.001 0.000 0.297 275 T C -1.016 173.726 174.700 0.070 0.000 0.991 275 T CA -0.609 61.532 62.100 0.068 0.000 0.990 275 T CB 1.668 70.554 68.868 0.030 0.000 0.991 275 T HN 0.090 nan 8.240 nan 0.000 0.440 276 D N 2.816 123.249 120.400 0.055 0.000 2.349 276 D HA 0.276 4.917 4.640 0.001 0.000 0.232 276 D C -0.010 176.332 176.300 0.069 0.000 1.071 276 D CA -0.466 53.565 54.000 0.051 0.000 0.832 276 D CB 1.789 42.613 40.800 0.039 0.000 1.086 276 D HN 0.284 nan 8.370 nan 0.000 0.504 277 R N 1.193 121.731 120.500 0.063 0.000 2.343 277 R HA 0.361 4.701 4.340 0.001 0.000 0.320 277 R C -0.946 175.397 176.300 0.072 0.000 0.956 277 R CA -0.484 55.663 56.100 0.079 0.000 0.836 277 R CB 1.138 31.477 30.300 0.064 0.000 1.151 277 R HN 0.245 nan 8.270 nan 0.000 0.450 278 S N 2.576 118.338 115.700 0.103 0.000 2.594 278 S HA 0.305 4.775 4.470 0.001 0.000 0.322 278 S C -1.083 173.575 174.600 0.096 0.000 1.085 278 S CA -0.410 57.833 58.200 0.072 0.000 1.116 278 S CB 1.250 64.483 63.200 0.054 0.000 0.979 278 S HN 0.575 nan 8.310 nan 0.000 0.465 279 S N 3.425 119.162 115.700 0.061 0.000 2.549 279 S HA 0.659 5.130 4.470 0.001 0.000 0.297 279 S C -0.963 173.651 174.600 0.024 0.000 1.115 279 S CA -0.519 57.725 58.200 0.072 0.000 1.059 279 S CB 1.340 64.577 63.200 0.062 0.000 1.046 279 S HN 0.841 nan 8.310 nan 0.000 0.506 280 E N 1.327 121.549 120.200 0.037 0.000 2.321 280 E HA 0.434 4.785 4.350 0.001 0.000 0.278 280 E C -1.415 175.124 176.600 -0.102 0.000 0.902 280 E CA -0.794 55.554 56.400 -0.086 0.000 0.758 280 E CB 1.247 30.845 29.700 -0.170 0.000 1.213 280 E HN 0.479 nan 8.360 nan 0.000 0.426 281 R N 3.196 123.574 120.500 -0.204 0.000 2.265 281 R HA 0.360 4.701 4.340 0.001 0.000 0.319 281 R C -1.963 174.160 176.300 -0.294 0.000 1.006 281 R CA -0.002 56.021 56.100 -0.128 0.000 0.880 281 R CB 0.283 30.542 30.300 -0.069 0.000 1.077 281 R HN 0.400 nan 8.270 nan 0.000 0.454 282 Y N 2.414 122.713 120.300 -0.002 0.000 2.487 282 Y HA 0.474 5.025 4.550 0.001 0.000 0.337 282 Y C 0.203 176.081 175.900 -0.037 0.000 1.076 282 Y CA -0.801 57.283 58.100 -0.027 0.000 1.115 282 Y CB 1.695 40.130 38.460 -0.042 0.000 1.235 282 Y HN 0.243 nan 8.280 nan 0.000 0.468 283 K N 3.291 123.748 120.400 0.094 0.000 2.307 283 K HA 0.495 4.815 4.320 0.001 0.000 0.263 283 K C -1.407 175.175 176.600 -0.030 0.000 0.973 283 K CA -0.359 55.944 56.287 0.027 0.000 0.846 283 K CB 0.814 33.317 32.500 0.005 0.000 1.100 283 K HN 0.713 nan 8.250 nan 0.000 0.438 284 I N 2.825 123.355 120.570 -0.066 0.000 2.339 284 I HA 0.161 4.331 4.170 0.001 0.000 0.290 284 I C -0.080 175.921 176.117 -0.194 0.000 0.994 284 I CA -0.617 60.566 61.300 -0.195 0.000 1.191 284 I CB 1.572 39.364 38.000 -0.346 0.000 1.343 284 I HN 0.360 nan 8.210 nan 0.000 0.458 285 D N 5.886 126.156 120.400 -0.217 0.000 2.453 285 D HA 0.176 4.817 4.640 0.001 0.000 0.238 285 D C 0.209 176.340 176.300 -0.281 0.000 1.088 285 D CA -0.483 53.421 54.000 -0.161 0.000 0.854 285 D CB 0.855 41.579 40.800 -0.127 0.000 1.076 285 D HN 0.378 nan 8.370 nan 0.000 0.533 286 W N 2.341 123.617 121.300 -0.039 0.000 2.595 286 W HA 0.071 4.731 4.660 0.001 0.000 0.257 286 W C 1.881 178.310 176.519 -0.149 0.000 1.267 286 W CA 0.039 57.350 57.345 -0.056 0.000 1.300 286 W CB 0.309 29.809 29.460 0.067 0.000 1.120 286 W HN 0.476 nan 8.180 nan 0.000 0.618 287 E N 0.149 120.386 120.200 0.063 0.000 2.102 287 E HA -0.067 4.284 4.350 0.001 0.000 0.190 287 E C 1.916 178.462 176.600 -0.090 0.000 0.971 287 E CA 0.685 57.089 56.400 0.006 0.000 0.821 287 E CB -0.083 29.632 29.700 0.026 0.000 0.777 287 E HN 0.146 nan 8.360 nan 0.000 0.460 288 K N 0.612 120.925 120.400 -0.145 0.000 2.305 288 K HA -0.023 4.298 4.320 0.001 0.000 0.199 288 K C -0.383 176.029 176.600 -0.314 0.000 1.047 288 K CA 0.344 56.528 56.287 -0.171 0.000 0.976 288 K CB 0.322 32.742 32.500 -0.133 0.000 0.765 288 K HN 0.037 nan 8.250 nan 0.000 0.474 289 E N 1.323 121.149 120.200 -0.623 0.000 2.260 289 E HA -0.199 4.151 4.350 0.001 0.000 0.204 289 E C -1.072 174.991 176.600 -0.894 0.000 1.319 289 E CA 0.729 56.341 56.400 -1.313 0.000 0.679 289 E CB -1.302 27.984 29.700 -0.690 0.000 1.158 289 E HN 0.552 nan 8.360 nan 0.000 0.376 290 E N -0.199 119.594 120.200 -0.679 0.000 2.392 290 E HA 0.675 5.026 4.350 0.001 0.000 0.279 290 E C -0.779 175.697 176.600 -0.206 0.000 0.964 290 E CA -1.026 55.299 56.400 -0.125 0.000 0.777 290 E CB 1.694 31.365 29.700 -0.048 0.000 1.249 290 E HN 0.059 nan 8.360 nan 0.000 0.449 291 M N 1.777 121.090 119.600 -0.479 0.000 2.393 291 M HA 0.462 4.943 4.480 0.001 0.000 0.316 291 M C -1.163 175.066 176.300 -0.118 0.000 1.087 291 M CA -0.435 54.595 55.300 -0.451 0.000 0.937 291 M CB 2.489 34.528 32.600 -0.935 0.000 1.668 291 M HN 0.880 nan 8.290 nan 0.000 0.438 292 T N -0.362 114.193 114.554 0.003 0.000 2.883 292 T HA 0.779 5.130 4.350 0.001 0.000 0.301 292 T C -1.052 173.697 174.700 0.082 0.000 1.158 292 T CA -0.987 61.152 62.100 0.066 0.000 1.007 292 T CB 1.781 70.661 68.868 0.020 0.000 1.186 292 T HN 0.742 nan 8.240 nan 0.000 0.499 293 N N 0.000 118.710 118.700 0.017 0.000 1.763 293 N HA 0.000 4.741 4.740 0.001 0.000 0.220 293 N CA 0.000 52.953 53.050 -0.161 0.000 0.885 293 N CB 0.000 38.264 38.487 -0.371 0.000 1.341 293 N HN 0.000 nan 8.380 nan 0.000 0.667