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 3m4d_1_F 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 52.043 52.037 0.009 0.000 0.836 1 A CB 0.000 19.005 19.000 0.009 0.000 0.831 2 D N 0.700 121.103 120.400 0.004 0.000 2.144 2 D HA -0.119 4.521 4.640 0.000 0.000 0.199 2 D C 2.259 178.562 176.300 0.005 0.000 0.984 2 D CA 2.107 56.110 54.000 0.004 0.000 0.834 2 D CB -0.208 40.593 40.800 0.001 0.000 0.955 2 D HN 0.681 nan 8.370 nan 0.000 0.465 3 S N 0.614 116.317 115.700 0.005 0.000 2.419 3 S HA -0.152 4.318 4.470 0.000 0.000 0.233 3 S C 1.442 176.046 174.600 0.007 0.000 1.016 3 S CA 0.939 59.142 58.200 0.005 0.000 0.974 3 S CB -0.117 63.086 63.200 0.005 0.000 0.786 3 S HN 0.084 nan 8.310 nan 0.000 0.492 4 D N 2.029 122.434 120.400 0.008 0.000 2.310 4 D HA 0.030 4.671 4.640 0.000 0.000 0.212 4 D C 1.452 177.757 176.300 0.009 0.000 0.965 4 D CA 1.150 55.156 54.000 0.009 0.000 0.879 4 D CB -0.107 40.700 40.800 0.011 0.000 0.921 4 D HN 0.769 nan 8.370 nan 0.000 0.510 5 I N -2.568 118.006 120.570 0.008 0.000 3.762 5 I HA 0.237 4.407 4.170 0.000 0.000 0.333 5 I C -0.799 175.322 176.117 0.007 0.000 1.566 5 I CA -0.503 60.802 61.300 0.008 0.000 1.129 5 I CB -0.405 37.600 38.000 0.009 0.000 1.218 5 I HN -0.305 nan 8.210 nan 0.000 0.456 6 N N 1.508 120.212 118.700 0.006 0.000 2.721 6 N HA -0.172 4.568 4.740 0.000 0.000 0.249 6 N C -0.645 174.868 175.510 0.005 0.000 1.072 6 N CA 0.873 53.927 53.050 0.006 0.000 0.710 6 N CB -1.366 37.125 38.487 0.006 0.000 0.993 6 N HN 0.591 nan 8.380 nan 0.000 0.547 7 I N -0.007 120.566 120.570 0.005 0.000 2.474 7 I HA 0.171 4.341 4.170 0.000 0.000 0.294 7 I C 0.640 176.759 176.117 0.003 0.000 1.005 7 I CA -1.022 60.281 61.300 0.005 0.000 1.113 7 I CB 1.760 39.763 38.000 0.005 0.000 1.289 7 I HN 0.034 nan 8.210 nan 0.000 0.436 8 K N 4.204 124.606 120.400 0.003 0.000 2.511 8 K HA 0.038 4.358 4.320 0.000 0.000 0.280 8 K C -0.285 176.316 176.600 0.000 0.000 1.008 8 K CA 0.082 56.370 56.287 0.002 0.000 1.050 8 K CB 0.413 32.914 32.500 0.002 0.000 0.889 8 K HN 0.592 nan 8.250 nan 0.000 0.484 9 T N 3.382 117.936 114.554 -0.001 0.000 2.905 9 T HA 0.121 4.471 4.350 0.000 0.000 0.299 9 T C 1.153 175.850 174.700 -0.005 0.000 1.024 9 T CA 1.007 63.105 62.100 -0.003 0.000 1.151 9 T CB 0.475 69.341 68.868 -0.003 0.000 0.987 9 T HN 0.889 nan 8.240 nan 0.000 0.535 10 G N 3.093 111.888 108.800 -0.008 0.000 2.199 10 G HA2 -0.339 3.621 3.960 0.000 0.000 0.254 10 G HA3 -0.339 3.621 3.960 0.000 0.000 0.254 10 G C 1.205 176.100 174.900 -0.009 0.000 0.982 10 G CA 0.526 45.620 45.100 -0.011 0.000 0.632 10 G HN 0.731 nan 8.290 nan 0.000 0.529 11 T N 1.001 115.552 114.554 -0.004 0.000 2.737 11 T HA -0.105 4.245 4.350 0.000 0.000 0.269 11 T C 2.497 177.196 174.700 -0.001 0.000 1.040 11 T CA 2.863 64.962 62.100 -0.001 0.000 1.142 11 T CB -0.388 68.481 68.868 0.002 0.000 0.861 11 T HN 1.163 nan 8.240 nan 0.000 0.456 12 T N -0.986 113.566 114.554 -0.003 0.000 3.122 12 T HA 0.153 4.503 4.350 0.000 0.000 0.250 12 T C 0.120 174.809 174.700 -0.018 0.000 1.067 12 T CA -0.465 61.634 62.100 -0.002 0.000 0.966 12 T CB 0.048 68.918 68.868 0.004 0.000 1.002 12 T HN 0.051 nan 8.240 nan 0.000 0.542 13 D N 1.451 121.835 120.400 -0.027 0.000 2.339 13 D HA 0.420 5.060 4.640 0.000 0.000 0.245 13 D C 0.336 176.597 176.300 -0.065 0.000 1.115 13 D CA -0.407 53.565 54.000 -0.048 0.000 0.917 13 D CB 1.217 41.993 40.800 -0.039 0.000 1.192 13 D HN 0.331 nan 8.370 nan 0.000 0.428 14 I N -0.220 120.282 120.570 -0.112 0.000 2.797 14 I HA 0.398 4.568 4.170 0.000 0.000 0.310 14 I C 1.556 177.628 176.117 -0.076 0.000 0.990 14 I CA -0.083 61.131 61.300 -0.143 0.000 1.228 14 I CB 1.410 39.218 38.000 -0.319 0.000 1.406 14 I HN 0.630 nan 8.210 nan 0.000 0.534 15 G N 2.301 111.073 108.800 -0.045 0.000 2.231 15 G HA2 -0.225 3.735 3.960 0.000 0.000 0.206 15 G HA3 -0.225 3.735 3.960 0.000 0.000 0.206 15 G C 0.251 175.154 174.900 0.005 0.000 0.996 15 G CA 0.013 45.108 45.100 -0.009 0.000 0.645 15 G HN 0.806 nan 8.290 nan 0.000 0.498 16 S N 0.820 116.521 115.700 0.002 0.000 2.576 16 S HA 0.426 4.896 4.470 0.000 0.000 0.276 16 S C 0.843 175.453 174.600 0.017 0.000 1.339 16 S CA 0.676 58.881 58.200 0.008 0.000 1.039 16 S CB 0.867 64.070 63.200 0.005 0.000 0.902 16 S HN 0.943 nan 8.310 nan 0.000 0.516 17 N N 0.476 119.186 118.700 0.017 0.000 2.714 17 N HA -0.138 4.602 4.740 0.000 0.000 0.252 17 N C -0.880 174.646 175.510 0.027 0.000 1.014 17 N CA 1.417 54.479 53.050 0.020 0.000 0.735 17 N CB -1.719 36.779 38.487 0.019 0.000 0.924 17 N HN 0.807 nan 8.380 nan 0.000 0.540 18 T N -0.169 114.403 114.554 0.030 0.000 2.952 18 T HA 0.304 4.654 4.350 0.000 0.000 0.305 18 T C 0.017 174.742 174.700 0.042 0.000 1.064 18 T CA -0.443 61.682 62.100 0.041 0.000 1.008 18 T CB 2.096 70.994 68.868 0.049 0.000 1.078 18 T HN -0.064 nan 8.240 nan 0.000 0.459 19 T N 2.848 117.429 114.554 0.045 0.000 2.728 19 T HA 0.410 4.760 4.350 0.000 0.000 0.296 19 T C 0.258 174.995 174.700 0.061 0.000 0.940 19 T CA -0.373 61.752 62.100 0.043 0.000 1.013 19 T CB 0.298 69.187 68.868 0.034 0.000 0.912 19 T HN 0.341 nan 8.240 nan 0.000 0.484 20 V N 5.585 125.536 119.914 0.061 0.000 2.465 20 V HA 0.349 4.469 4.120 0.000 0.000 0.279 20 V C 0.260 176.400 176.094 0.076 0.000 1.045 20 V CA -0.758 61.592 62.300 0.083 0.000 0.938 20 V CB 1.089 32.953 31.823 0.068 0.000 0.986 20 V HN 0.606 nan 8.190 nan 0.000 0.467 21 K N 3.711 124.186 120.400 0.124 0.000 2.265 21 K HA 0.563 4.883 4.320 0.000 0.000 0.267 21 K C 0.102 176.768 176.600 0.110 0.000 0.994 21 K CA -0.266 56.087 56.287 0.110 0.000 0.860 21 K CB 1.843 34.410 32.500 0.112 0.000 1.099 21 K HN 0.934 nan 8.250 nan 0.000 0.448 22 T N -1.350 113.154 114.554 -0.084 0.000 2.940 22 T HA 0.892 5.242 4.350 0.000 0.000 0.288 22 T C 0.202 174.471 174.700 -0.718 0.000 1.045 22 T CA -0.989 60.848 62.100 -0.439 0.000 1.018 22 T CB 2.284 70.906 68.868 -0.411 0.000 1.151 22 T HN 0.512 nan 8.240 nan 0.000 0.529 23 G N -0.161 107.787 108.800 -1.420 0.000 2.601 23 G HA2 0.543 4.503 3.960 0.000 0.000 0.291 23 G HA3 0.543 4.503 3.960 0.000 0.000 0.291 23 G C -2.293 172.116 174.900 -0.818 0.000 1.456 23 G CA -0.713 43.697 45.100 -1.149 0.000 0.804 23 G HN 0.727 nan 8.290 nan 0.000 0.499 24 D N -0.061 120.202 120.400 -0.228 0.000 2.646 24 D HA 0.588 5.229 4.640 0.000 0.000 0.245 24 D C -1.136 175.223 176.300 0.099 0.000 1.099 24 D CA -0.286 53.718 54.000 0.006 0.000 0.849 24 D CB 2.580 43.428 40.800 0.080 0.000 1.448 24 D HN 0.075 nan 8.370 nan 0.000 0.489 25 L N 2.465 123.772 121.223 0.141 0.000 2.441 25 L HA 0.379 4.719 4.340 0.000 0.000 0.270 25 L C -0.614 176.328 176.870 0.120 0.000 0.973 25 L CA -0.848 54.096 54.840 0.173 0.000 0.842 25 L CB 1.822 44.061 42.059 0.300 0.000 1.239 25 L HN 0.119 nan 8.230 nan 0.000 0.406 26 V N 2.271 122.234 119.914 0.080 0.000 2.555 26 V HA 0.809 4.930 4.120 0.000 0.000 0.302 26 V C -0.177 175.934 176.094 0.028 0.000 1.038 26 V CA -0.403 61.910 62.300 0.021 0.000 0.887 26 V CB 2.246 34.101 31.823 0.054 0.000 0.991 26 V HN 0.795 nan 8.190 nan 0.000 0.434 27 T N 3.942 118.485 114.554 -0.019 0.000 2.971 27 T HA 0.440 4.790 4.350 0.000 0.000 0.304 27 T C -1.448 173.281 174.700 0.047 0.000 1.038 27 T CA -0.402 61.701 62.100 0.005 0.000 1.007 27 T CB 1.235 70.071 68.868 -0.053 0.000 1.055 27 T HN 0.571 nan 8.240 nan 0.000 0.451 28 Y N 2.740 123.040 120.300 0.001 0.000 2.328 28 Y HA 0.450 5.000 4.550 0.000 0.000 0.337 28 Y C -0.499 175.409 175.900 0.014 0.000 0.966 28 Y CA -0.780 57.344 58.100 0.040 0.000 1.136 28 Y CB 0.976 39.493 38.460 0.096 0.000 1.170 28 Y HN 0.501 nan 8.280 nan 0.000 0.470 29 D N 6.295 126.299 120.400 -0.660 0.000 2.428 29 D HA 0.155 4.795 4.640 0.000 0.000 0.221 29 D C 0.312 176.161 176.300 -0.753 0.000 1.123 29 D CA -0.043 53.660 54.000 -0.495 0.000 0.869 29 D CB 1.117 41.751 40.800 -0.277 0.000 1.032 29 D HN 0.747 nan 8.370 nan 0.000 0.506 30 K N 2.346 122.433 120.400 -0.522 0.000 2.026 30 K HA -0.184 4.136 4.320 0.000 0.000 0.208 30 K C 1.632 178.149 176.600 -0.138 0.000 1.048 30 K CA 1.026 57.158 56.287 -0.259 0.000 0.929 30 K CB 0.201 32.717 32.500 0.027 0.000 0.713 30 K HN 0.473 nan 8.250 nan 0.000 0.439 31 E N 0.983 121.117 120.200 -0.110 0.000 2.118 31 E HA -0.183 4.167 4.350 0.000 0.000 0.195 31 E C 1.242 177.802 176.600 -0.066 0.000 0.992 31 E CA 1.129 57.489 56.400 -0.066 0.000 0.804 31 E CB 0.153 29.822 29.700 -0.052 0.000 0.741 31 E HN 0.229 nan 8.360 nan 0.000 0.458 32 N N -0.358 118.286 118.700 -0.093 0.000 2.280 32 N HA 0.059 4.799 4.740 0.000 0.000 0.192 32 N C 0.122 175.613 175.510 -0.032 0.000 1.109 32 N CA 0.819 53.840 53.050 -0.049 0.000 0.855 32 N CB 1.123 39.594 38.487 -0.025 0.000 0.974 32 N HN 0.254 nan 8.380 nan 0.000 0.482 33 G N 1.828 110.574 108.800 -0.089 0.000 2.372 33 G HA2 -0.278 3.682 3.960 0.000 0.000 0.297 33 G HA3 -0.278 3.682 3.960 0.000 0.000 0.297 33 G C -0.268 174.673 174.900 0.068 0.000 1.005 33 G CA 0.219 45.326 45.100 0.011 0.000 1.173 33 G HN 0.231 nan 8.290 nan 0.000 0.511 34 M N 0.898 120.443 119.600 -0.091 0.000 2.213 34 M HA 0.263 4.743 4.480 0.000 0.000 0.286 34 M C -0.226 176.150 176.300 0.127 0.000 1.008 34 M CA -0.697 54.652 55.300 0.082 0.000 0.937 34 M CB 2.172 34.819 32.600 0.079 0.000 1.600 34 M HN 0.412 nan 8.290 nan 0.000 0.450 35 H N 4.702 123.919 119.070 0.244 0.000 2.705 35 H HA 0.379 4.935 4.556 0.000 0.000 0.291 35 H C -1.265 174.115 175.328 0.088 0.000 1.085 35 H CA -0.202 56.009 56.048 0.273 0.000 1.357 35 H CB 0.833 30.721 29.762 0.211 0.000 1.419 35 H HN 0.629 nan 8.280 nan 0.000 0.462 36 K N 5.090 125.285 120.400 -0.343 0.000 2.274 36 K HA 0.278 4.598 4.320 0.000 0.000 0.262 36 K C -0.423 175.948 176.600 -0.381 0.000 0.961 36 K CA -0.975 55.023 56.287 -0.482 0.000 0.833 36 K CB 2.158 34.223 32.500 -0.726 0.000 1.102 36 K HN 0.381 nan 8.250 nan 0.000 0.436 37 K N 2.982 123.246 120.400 -0.228 0.000 2.427 37 K HA 0.366 4.686 4.320 0.000 0.000 0.252 37 K C -1.579 175.027 176.600 0.011 0.000 0.931 37 K CA -0.687 55.533 56.287 -0.113 0.000 0.793 37 K CB 2.089 34.516 32.500 -0.122 0.000 1.211 37 K HN 0.392 nan 8.250 nan 0.000 0.426 38 V N 5.303 125.241 119.914 0.040 0.000 2.448 38 V HA 0.448 4.568 4.120 0.000 0.000 0.295 38 V C -0.905 175.261 176.094 0.120 0.000 1.025 38 V CA -0.865 61.457 62.300 0.037 0.000 0.859 38 V CB 1.206 32.949 31.823 -0.134 0.000 0.988 38 V HN 0.672 nan 8.190 nan 0.000 0.431 39 F N 8.090 128.027 119.950 -0.023 0.000 2.427 39 F HA 0.715 5.242 4.527 0.000 0.000 0.348 39 F C -0.580 175.197 175.800 -0.039 0.000 1.125 39 F CA -0.847 57.110 58.000 -0.071 0.000 0.989 39 F CB 0.846 39.796 39.000 -0.083 0.000 1.165 39 F HN 0.579 nan 8.300 nan 0.000 0.442 40 Y N 1.936 121.848 120.300 -0.646 0.000 2.549 40 Y HA 0.855 5.405 4.550 0.000 0.000 0.339 40 Y C -1.120 174.406 175.900 -0.623 0.000 1.053 40 Y CA -1.490 56.292 58.100 -0.531 0.000 1.105 40 Y CB 1.688 39.897 38.460 -0.419 0.000 1.258 40 Y HN 0.390 nan 8.280 nan 0.000 0.478 41 S N 2.257 117.826 115.700 -0.219 0.000 2.720 41 S HA 0.433 4.903 4.470 0.000 0.000 0.278 41 S C -1.587 172.963 174.600 -0.083 0.000 1.172 41 S CA -0.644 57.471 58.200 -0.141 0.000 1.019 41 S CB 0.247 63.388 63.200 -0.100 0.000 1.049 41 S HN 0.539 nan 8.310 nan 0.000 0.483 42 F N 2.802 122.793 119.950 0.068 0.000 2.411 42 F HA 0.510 5.037 4.527 0.000 0.000 0.355 42 F C 0.328 176.182 175.800 0.090 0.000 1.117 42 F CA -0.517 57.531 58.000 0.081 0.000 1.139 42 F CB 0.605 39.645 39.000 0.066 0.000 1.120 42 F HN 0.391 nan 8.300 nan 0.000 0.493 43 I N 3.355 124.085 120.570 0.267 0.000 2.437 43 I HA 0.161 4.331 4.170 0.000 0.000 0.279 43 I C -0.746 175.504 176.117 0.220 0.000 1.028 43 I CA -0.490 60.925 61.300 0.190 0.000 1.142 43 I CB 1.229 39.295 38.000 0.111 0.000 1.266 43 I HN 0.390 nan 8.210 nan 0.000 0.461 44 D N 5.539 126.062 120.400 0.206 0.000 2.557 44 D HA 0.061 4.701 4.640 0.000 0.000 0.236 44 D C -0.364 176.015 176.300 0.132 0.000 1.154 44 D CA -0.246 53.866 54.000 0.186 0.000 0.985 44 D CB 0.375 41.280 40.800 0.176 0.000 1.010 44 D HN 0.304 nan 8.370 nan 0.000 0.516 45 D N 2.131 122.611 120.400 0.133 0.000 2.336 45 D HA 0.035 4.675 4.640 0.000 0.000 0.249 45 D C 0.890 177.260 176.300 0.117 0.000 1.213 45 D CA -0.271 53.793 54.000 0.106 0.000 0.870 45 D CB 1.002 41.851 40.800 0.082 0.000 1.076 45 D HN 0.041 nan 8.370 nan 0.000 0.483 46 K N 2.868 123.317 120.400 0.081 0.000 2.515 46 K HA -0.019 4.301 4.320 0.000 0.000 0.196 46 K C 0.577 177.216 176.600 0.063 0.000 1.038 46 K CA 0.314 56.640 56.287 0.065 0.000 0.967 46 K CB 0.112 32.640 32.500 0.045 0.000 0.780 46 K HN 0.434 nan 8.250 nan 0.000 0.483 47 N N 0.395 119.142 118.700 0.080 0.000 2.280 47 N HA -0.053 4.687 4.740 0.000 0.000 0.192 47 N C -0.249 175.337 175.510 0.128 0.000 1.109 47 N CA 0.142 53.238 53.050 0.076 0.000 0.855 47 N CB 0.202 38.725 38.487 0.060 0.000 0.974 47 N HN 0.219 nan 8.380 nan 0.000 0.482 48 H N 1.066 120.144 119.070 0.014 0.000 2.499 48 H HA 0.222 4.778 4.556 0.000 0.000 0.340 48 H C 1.198 176.528 175.328 0.004 0.000 1.148 48 H CA -0.717 55.338 56.048 0.011 0.000 1.215 48 H CB 0.918 30.692 29.762 0.020 0.000 1.529 48 H HN -0.019 nan 8.280 nan 0.000 0.510 49 N N 2.712 121.186 118.700 -0.376 0.000 2.550 49 N HA -0.057 4.683 4.740 0.000 0.000 0.186 49 N C -0.545 174.822 175.510 -0.238 0.000 1.110 49 N CA 0.691 53.586 53.050 -0.258 0.000 0.912 49 N CB 0.346 38.694 38.487 -0.233 0.000 0.968 49 N HN 0.453 nan 8.380 nan 0.000 0.448 50 K N -0.627 119.599 120.400 -0.290 0.000 2.533 50 K HA 0.350 4.670 4.320 0.000 0.000 0.272 50 K C -0.815 175.787 176.600 0.004 0.000 0.985 50 K CA -0.808 55.391 56.287 -0.147 0.000 0.876 50 K CB 2.234 34.629 32.500 -0.174 0.000 1.452 50 K HN -0.152 nan 8.250 nan 0.000 0.439 51 K N 1.083 121.464 120.400 -0.030 0.000 2.202 51 K HA 0.404 4.724 4.320 0.000 0.000 0.264 51 K C -0.568 176.131 176.600 0.165 0.000 1.010 51 K CA -0.271 56.074 56.287 0.098 0.000 0.940 51 K CB 0.557 33.096 32.500 0.064 0.000 0.983 51 K HN 0.301 nan 8.250 nan 0.000 0.475 52 L N 2.580 124.013 121.223 0.350 0.000 2.409 52 L HA 0.500 4.840 4.340 0.000 0.000 0.262 52 L C -1.622 175.471 176.870 0.371 0.000 0.992 52 L CA -1.233 53.812 54.840 0.342 0.000 0.817 52 L CB 1.935 44.124 42.059 0.216 0.000 1.350 52 L HN 0.443 nan 8.230 nan 0.000 0.411 53 L N 3.344 124.716 121.223 0.248 0.000 2.438 53 L HA 0.603 4.943 4.340 0.000 0.000 0.270 53 L C -1.342 175.488 176.870 -0.065 0.000 0.972 53 L CA -0.310 54.458 54.840 -0.121 0.000 0.831 53 L CB 2.065 43.837 42.059 -0.479 0.000 1.273 53 L HN 0.215 nan 8.230 nan 0.000 0.405 54 V N 6.549 126.406 119.914 -0.096 0.000 2.370 54 V HA 0.494 4.614 4.120 0.000 0.000 0.283 54 V C 0.032 176.107 176.094 -0.032 0.000 1.023 54 V CA -0.310 61.985 62.300 -0.009 0.000 0.857 54 V CB 1.418 33.262 31.823 0.035 0.000 0.985 54 V HN 0.601 nan 8.190 nan 0.000 0.443 55 I N 5.795 126.376 120.570 0.017 0.000 2.355 55 I HA 0.498 4.669 4.170 0.000 0.000 0.288 55 I C 0.183 176.357 176.117 0.094 0.000 0.999 55 I CA -0.462 60.848 61.300 0.016 0.000 1.163 55 I CB 1.248 39.235 38.000 -0.021 0.000 1.316 55 I HN 0.451 nan 8.210 nan 0.000 0.454 56 R N 4.047 124.620 120.500 0.121 0.000 2.295 56 R HA 0.396 4.737 4.340 0.000 0.000 0.324 56 R C -0.393 175.961 176.300 0.090 0.000 0.968 56 R CA -0.561 55.613 56.100 0.123 0.000 0.837 56 R CB 1.682 32.089 30.300 0.178 0.000 1.133 56 R HN 0.588 nan 8.270 nan 0.000 0.450 57 T N 0.573 115.161 114.554 0.057 0.000 2.753 57 T HA 0.404 4.754 4.350 0.000 0.000 0.297 57 T C 0.133 174.811 174.700 -0.037 0.000 0.981 57 T CA -0.755 61.405 62.100 0.099 0.000 0.956 57 T CB 1.487 70.480 68.868 0.207 0.000 0.936 57 T HN 0.422 nan 8.240 nan 0.000 0.463 58 K N 1.965 122.371 120.400 0.010 0.000 2.479 58 K HA 0.832 5.152 4.320 0.000 0.000 0.284 58 K C 0.892 177.495 176.600 0.004 0.000 0.968 58 K CA -0.612 55.611 56.287 -0.108 0.000 1.226 58 K CB 0.108 32.536 32.500 -0.121 0.000 3.370 58 K HN 0.888 nan 8.250 nan 0.000 1.103 59 G N 0.122 108.908 108.800 -0.023 0.000 2.584 59 G HA2 -0.180 3.780 3.960 0.000 0.000 0.229 59 G HA3 -0.180 3.780 3.960 0.000 0.000 0.229 59 G C -0.905 174.037 174.900 0.070 0.000 1.320 59 G CA -0.314 44.825 45.100 0.066 0.000 0.891 59 G HN 0.472 nan 8.290 nan 0.000 0.573 60 T N -0.016 114.643 114.554 0.175 0.000 3.041 60 T HA 0.553 4.904 4.350 0.000 0.000 0.321 60 T C -0.327 174.480 174.700 0.178 0.000 1.184 60 T CA -0.402 61.734 62.100 0.061 0.000 1.050 60 T CB 1.468 70.350 68.868 0.025 0.000 1.159 60 T HN 0.742 nan 8.240 nan 0.000 0.469 61 I N 2.610 123.264 120.570 0.140 0.000 2.330 61 I HA 0.538 4.709 4.170 0.000 0.000 0.289 61 I C 0.885 177.150 176.117 0.247 0.000 1.001 61 I CA -0.889 60.578 61.300 0.278 0.000 1.193 61 I CB 1.217 39.482 38.000 0.441 0.000 1.345 61 I HN 0.765 nan 8.210 nan 0.000 0.461 62 A N 4.614 127.583 122.820 0.247 0.000 2.520 62 A HA 0.353 4.673 4.320 0.000 0.000 0.235 62 A C 1.379 179.161 177.584 0.330 0.000 1.065 62 A CA 0.478 52.648 52.037 0.220 0.000 0.764 62 A CB 0.261 19.371 19.000 0.184 0.000 1.002 62 A HN 0.952 nan 8.150 nan 0.000 0.502 63 G N -0.688 108.299 108.800 0.312 0.000 2.404 63 G HA2 0.111 4.071 3.960 0.000 0.000 0.214 63 G HA3 0.111 4.071 3.960 0.000 0.000 0.214 63 G C 0.529 175.592 174.900 0.271 0.000 1.189 63 G CA 0.743 46.091 45.100 0.413 0.000 0.789 63 G HN 0.996 nan 8.290 nan 0.000 0.533 64 Q N -1.722 118.199 119.800 0.202 0.000 2.493 64 Q HA -0.222 4.118 4.340 0.000 0.000 0.278 64 Q C -0.600 175.483 176.000 0.138 0.000 1.198 64 Q CA 0.150 56.032 55.803 0.132 0.000 0.880 64 Q CB -2.158 26.623 28.738 0.072 0.000 1.260 64 Q HN 0.640 nan 8.270 nan 0.000 0.470 65 Y N 2.251 122.574 120.300 0.037 0.000 2.605 65 Y HA 0.206 4.756 4.550 0.000 0.000 0.336 65 Y C 0.475 176.340 175.900 -0.057 0.000 1.111 65 Y CA 0.603 58.694 58.100 -0.014 0.000 1.422 65 Y CB 0.315 38.741 38.460 -0.056 0.000 1.193 65 Y HN 0.213 nan 8.280 nan 0.000 0.526 66 R N 3.543 123.922 120.500 -0.201 0.000 2.664 66 R HA 0.562 4.902 4.340 0.000 0.000 0.266 66 R C -2.282 173.885 176.300 -0.222 0.000 1.046 66 R CA -1.087 54.919 56.100 -0.157 0.000 0.885 66 R CB 0.463 30.741 30.300 -0.038 0.000 1.254 66 R HN 0.330 nan 8.270 nan 0.000 0.465 67 V N 3.777 123.571 119.914 -0.201 0.000 2.439 67 V HA 0.067 4.187 4.120 0.000 0.000 0.271 67 V C 0.305 176.360 176.094 -0.065 0.000 1.040 67 V CA 0.050 62.227 62.300 -0.205 0.000 1.002 67 V CB -0.109 31.653 31.823 -0.102 0.000 1.000 67 V HN 0.857 nan 8.190 nan 0.000 0.477 68 Y N 2.777 123.004 120.300 -0.122 0.000 2.535 68 Y HA 0.421 4.971 4.550 0.000 0.000 0.266 68 Y C 0.930 176.818 175.900 -0.019 0.000 1.088 68 Y CA -0.039 58.005 58.100 -0.093 0.000 1.285 68 Y CB 0.094 38.454 38.460 -0.166 0.000 1.166 68 Y HN 0.549 nan 8.280 nan 0.000 0.525 69 S N 0.226 115.444 115.700 -0.804 0.000 2.548 69 S HA 0.588 5.058 4.470 0.000 0.000 0.286 69 S C -1.057 173.398 174.600 -0.243 0.000 1.098 69 S CA -0.671 57.248 58.200 -0.468 0.000 0.930 69 S CB 2.701 65.556 63.200 -0.576 0.000 1.070 69 S HN 0.403 nan 8.310 nan 0.000 0.480 70 E N 0.788 120.931 120.200 -0.095 0.000 2.317 70 E HA 0.330 4.680 4.350 0.000 0.000 0.270 70 E C -1.768 174.837 176.600 0.008 0.000 0.899 70 E CA -0.294 56.094 56.400 -0.019 0.000 0.814 70 E CB 1.172 30.872 29.700 0.000 0.000 1.296 70 E HN 0.638 nan 8.360 nan 0.000 0.404 71 E N 2.909 123.128 120.200 0.032 0.000 2.400 71 E HA 0.446 4.797 4.350 0.000 0.000 0.232 71 E C 0.096 176.731 176.600 0.059 0.000 0.988 71 E CA 0.296 56.722 56.400 0.043 0.000 0.823 71 E CB 1.298 31.027 29.700 0.048 0.000 1.246 71 E HN 0.826 nan 8.360 nan 0.000 0.441 72 G N 1.371 110.201 108.800 0.049 0.000 2.782 72 G HA2 -0.128 3.832 3.960 0.000 0.000 0.228 72 G HA3 -0.128 3.832 3.960 0.000 0.000 0.228 72 G C 0.611 175.551 174.900 0.067 0.000 1.372 72 G CA -0.407 44.724 45.100 0.051 0.000 0.862 72 G HN 0.597 nan 8.290 nan 0.000 0.547 73 A N -0.625 122.230 122.820 0.060 0.000 2.251 73 A HA 0.304 4.624 4.320 0.000 0.000 0.209 73 A C 1.671 179.346 177.584 0.152 0.000 1.187 73 A CA 1.431 53.513 52.037 0.075 0.000 0.823 73 A CB -0.347 18.663 19.000 0.017 0.000 0.846 73 A HN 0.645 nan 8.150 nan 0.000 0.486 74 N N -0.916 117.882 118.700 0.165 0.000 2.294 74 N HA 0.094 4.834 4.740 0.000 0.000 0.186 74 N C -0.389 175.339 175.510 0.363 0.000 1.107 74 N CA 0.225 53.424 53.050 0.249 0.000 0.884 74 N CB 0.451 39.049 38.487 0.185 0.000 1.030 74 N HN 0.242 nan 8.380 nan 0.000 0.482 75 K N 0.472 121.026 120.400 0.256 0.000 2.464 75 K HA 0.484 4.804 4.320 0.000 0.000 0.253 75 K C -1.378 175.315 176.600 0.154 0.000 0.933 75 K CA -0.488 55.938 56.287 0.231 0.000 0.801 75 K CB 2.726 35.329 32.500 0.172 0.000 1.271 75 K HN -0.186 nan 8.250 nan 0.000 0.430 76 S N 0.231 116.027 115.700 0.160 0.000 2.552 76 S HA 0.699 5.170 4.470 0.000 0.000 0.272 76 S C -1.509 173.228 174.600 0.229 0.000 1.150 76 S CA -0.627 57.666 58.200 0.155 0.000 0.849 76 S CB 1.657 64.993 63.200 0.227 0.000 1.113 76 S HN 0.755 nan 8.310 nan 0.000 0.458 77 G N 1.505 110.281 108.800 -0.041 0.000 2.495 77 G HA2 0.678 4.638 3.960 0.000 0.000 0.318 77 G HA3 0.678 4.638 3.960 0.000 0.000 0.318 77 G C -1.772 172.992 174.900 -0.225 0.000 1.257 77 G CA -0.548 44.485 45.100 -0.112 0.000 0.962 77 G HN 0.781 nan 8.290 nan 0.000 0.483 78 L N 2.101 123.323 121.223 -0.002 0.000 2.356 78 L HA 0.851 5.191 4.340 0.000 0.000 0.277 78 L C 0.164 177.172 176.870 0.230 0.000 0.996 78 L CA -0.601 54.100 54.840 -0.231 0.000 0.822 78 L CB 1.787 43.239 42.059 -1.011 0.000 1.256 78 L HN 0.702 nan 8.230 nan 0.000 0.413 79 A N 5.795 128.697 122.820 0.136 0.000 2.290 79 A HA 0.802 5.123 4.320 0.000 0.000 0.310 79 A C -1.254 176.370 177.584 0.066 0.000 1.202 79 A CA -0.482 51.606 52.037 0.086 0.000 0.837 79 A CB 0.462 19.265 19.000 -0.330 0.000 1.139 79 A HN 0.828 nan 8.150 nan 0.000 0.509 80 W N 1.976 123.249 121.300 -0.045 0.000 3.107 80 W HA 0.575 5.235 4.660 0.000 0.000 0.331 80 W C -3.378 173.162 176.519 0.035 0.000 1.204 80 W CA -2.736 54.583 57.345 -0.042 0.000 1.184 80 W CB 1.169 30.552 29.460 -0.128 0.000 1.421 80 W HN 0.433 nan 8.180 nan 0.000 0.544 81 P HA 0.061 nan 4.420 nan 0.000 0.280 81 P C 0.764 178.023 177.300 -0.069 0.000 1.300 81 P CA 0.142 63.177 63.100 -0.109 0.000 0.785 81 P CB 1.239 32.835 31.700 -0.174 0.000 0.874 82 S N 2.888 118.308 115.700 -0.468 0.000 2.503 82 S HA 0.409 4.879 4.470 0.000 0.000 0.217 82 S C 0.760 175.367 174.600 0.011 0.000 0.999 82 S CA -0.028 57.975 58.200 -0.327 0.000 0.914 82 S CB 0.064 62.893 63.200 -0.619 0.000 0.782 82 S HN 0.624 nan 8.310 nan 0.000 0.520 83 A N 0.372 123.102 122.820 -0.150 0.000 2.566 83 A HA 0.701 5.021 4.320 0.000 0.000 0.297 83 A C -1.722 175.683 177.584 -0.299 0.000 1.059 83 A CA -0.742 51.251 52.037 -0.074 0.000 0.691 83 A CB 0.740 19.733 19.000 -0.012 0.000 1.282 83 A HN 0.239 nan 8.150 nan 0.000 0.401 84 F N 1.198 121.200 119.950 0.087 0.000 2.507 84 F HA 0.661 5.189 4.527 0.000 0.000 0.325 84 F C 0.430 176.264 175.800 0.057 0.000 1.116 84 F CA -0.195 57.841 58.000 0.061 0.000 0.930 84 F CB 2.567 41.551 39.000 -0.026 0.000 1.146 84 F HN 0.497 nan 8.300 nan 0.000 0.447 85 K N 2.031 122.585 120.400 0.257 0.000 2.435 85 K HA 0.850 5.171 4.320 0.000 0.000 0.251 85 K C -1.716 174.984 176.600 0.167 0.000 0.954 85 K CA -1.068 55.332 56.287 0.188 0.000 0.820 85 K CB 3.244 35.814 32.500 0.117 0.000 1.292 85 K HN 0.323 nan 8.250 nan 0.000 0.436 86 V N 2.404 122.426 119.914 0.181 0.000 2.569 86 V HA 0.317 4.437 4.120 0.000 0.000 0.301 86 V C -1.180 175.060 176.094 0.244 0.000 1.044 86 V CA -0.798 61.587 62.300 0.142 0.000 0.874 86 V CB 1.807 33.745 31.823 0.192 0.000 1.002 86 V HN 0.737 nan 8.190 nan 0.000 0.424 87 Q N 4.046 123.981 119.800 0.226 0.000 2.397 87 Q HA 0.806 5.146 4.340 0.000 0.000 0.275 87 Q C -1.813 174.310 176.000 0.206 0.000 1.090 87 Q CA -0.816 55.093 55.803 0.175 0.000 0.809 87 Q CB 3.135 31.935 28.738 0.103 0.000 1.362 87 Q HN 0.554 nan 8.270 nan 0.000 0.431 88 L N 1.602 122.924 121.223 0.165 0.000 2.385 88 L HA 0.526 4.866 4.340 0.000 0.000 0.273 88 L C -0.878 176.056 176.870 0.107 0.000 0.990 88 L CA -0.292 54.646 54.840 0.162 0.000 0.821 88 L CB 2.104 44.276 42.059 0.189 0.000 1.279 88 L HN 0.531 nan 8.230 nan 0.000 0.412 89 Q N 2.829 122.693 119.800 0.107 0.000 2.271 89 Q HA 0.618 4.958 4.340 0.000 0.000 0.268 89 Q C -1.829 174.223 176.000 0.087 0.000 1.021 89 Q CA -0.539 55.312 55.803 0.081 0.000 0.802 89 Q CB 1.875 30.652 28.738 0.066 0.000 1.282 89 Q HN 0.600 nan 8.270 nan 0.000 0.431 90 L N 5.519 126.791 121.223 0.081 0.000 2.292 90 L HA 0.516 4.856 4.340 0.000 0.000 0.284 90 L C -2.097 174.814 176.870 0.068 0.000 1.065 90 L CA -1.995 52.896 54.840 0.086 0.000 0.806 90 L CB 1.068 43.184 42.059 0.095 0.000 1.175 90 L HN 0.522 nan 8.230 nan 0.000 0.431 91 P HA -0.034 nan 4.420 nan 0.000 0.268 91 P C 0.081 177.409 177.300 0.046 0.000 1.208 91 P CA -0.093 63.038 63.100 0.052 0.000 0.777 91 P CB 0.546 32.277 31.700 0.052 0.000 0.875 92 D N 1.546 121.968 120.400 0.035 0.000 2.221 92 D HA -0.166 4.475 4.640 0.000 0.000 0.204 92 D C 1.198 177.516 176.300 0.029 0.000 0.982 92 D CA 1.109 55.126 54.000 0.029 0.000 0.857 92 D CB -0.192 40.621 40.800 0.021 0.000 0.934 92 D HN 0.543 nan 8.370 nan 0.000 0.475 93 N N 1.209 119.927 118.700 0.031 0.000 2.467 93 N HA -0.097 4.644 4.740 0.000 0.000 0.184 93 N C 0.375 175.906 175.510 0.035 0.000 1.106 93 N CA 0.387 53.455 53.050 0.029 0.000 0.892 93 N CB 0.055 38.559 38.487 0.028 0.000 0.969 93 N HN 0.048 nan 8.380 nan 0.000 0.454 94 E N 1.067 121.296 120.200 0.047 0.000 2.392 94 E HA 0.017 4.367 4.350 0.000 0.000 0.264 94 E C 1.413 178.038 176.600 0.042 0.000 1.024 94 E CA -0.104 56.332 56.400 0.060 0.000 0.903 94 E CB 1.893 31.645 29.700 0.088 0.000 0.963 94 E HN 0.143 nan 8.360 nan 0.000 0.432 95 V N -0.384 119.548 119.914 0.029 0.000 3.235 95 V HA 0.211 4.331 4.120 0.000 0.000 0.259 95 V C 0.983 177.065 176.094 -0.019 0.000 1.133 95 V CA 0.468 62.765 62.300 -0.005 0.000 1.128 95 V CB -0.453 31.352 31.823 -0.031 0.000 0.757 95 V HN 0.525 nan 8.190 nan 0.000 0.469 96 A N 0.726 123.554 122.820 0.012 0.000 2.425 96 A HA 0.541 4.862 4.320 0.000 0.000 0.242 96 A C 0.085 177.701 177.584 0.052 0.000 1.077 96 A CA 0.050 52.099 52.037 0.019 0.000 0.781 96 A CB 0.135 19.249 19.000 0.189 0.000 1.020 96 A HN 0.712 nan 8.150 nan 0.000 0.494 97 Q N 0.114 119.945 119.800 0.050 0.000 2.389 97 Q HA 0.502 4.842 4.340 0.000 0.000 0.277 97 Q C -1.193 174.863 176.000 0.093 0.000 1.082 97 Q CA -0.619 55.221 55.803 0.062 0.000 0.810 97 Q CB 2.367 31.123 28.738 0.030 0.000 1.374 97 Q HN 0.710 nan 8.270 nan 0.000 0.422 98 I N 1.186 121.819 120.570 0.104 0.000 2.471 98 I HA -0.021 4.149 4.170 0.000 0.000 0.286 98 I C 0.889 177.071 176.117 0.108 0.000 1.079 98 I CA 0.505 61.886 61.300 0.135 0.000 1.398 98 I CB 1.103 39.202 38.000 0.165 0.000 1.403 98 I HN 0.713 nan 8.210 nan 0.000 0.530 99 S N 3.545 119.287 115.700 0.070 0.000 2.599 99 S HA 0.113 4.583 4.470 0.000 0.000 0.236 99 S C 0.139 174.642 174.600 -0.162 0.000 1.077 99 S CA 0.185 58.384 58.200 -0.002 0.000 0.906 99 S CB 0.291 63.505 63.200 0.023 0.000 0.804 99 S HN 0.784 nan 8.310 nan 0.000 0.497 100 D N -1.279 118.970 120.400 -0.252 0.000 2.665 100 D HA 0.490 5.130 4.640 0.000 0.000 0.287 100 D C -1.874 174.123 176.300 -0.504 0.000 1.266 100 D CA -0.374 53.245 54.000 -0.635 0.000 0.830 100 D CB 1.705 42.344 40.800 -0.268 0.000 1.356 100 D HN 0.318 nan 8.370 nan 0.000 0.437 101 Y N -1.239 119.193 120.300 0.221 0.000 2.641 101 Y HA 0.649 5.199 4.550 0.000 0.000 0.333 101 Y C -1.695 174.485 175.900 0.467 0.000 1.174 101 Y CA -1.249 57.066 58.100 0.359 0.000 1.057 101 Y CB 1.372 39.981 38.460 0.248 0.000 1.322 101 Y HN 0.355 nan 8.280 nan 0.000 0.457 102 Y N 2.433 123.104 120.300 0.619 0.000 2.474 102 Y HA 0.539 5.089 4.550 0.000 0.000 0.326 102 Y C -3.022 173.110 175.900 0.386 0.000 1.160 102 Y CA -2.075 56.288 58.100 0.437 0.000 1.056 102 Y CB 2.735 41.335 38.460 0.234 0.000 1.330 102 Y HN 0.501 nan 8.280 nan 0.000 0.447 103 P HA 0.379 nan 4.420 nan 0.000 0.275 103 P C -1.070 176.226 177.300 -0.006 0.000 1.266 103 P CA -0.080 62.606 63.100 -0.691 0.000 0.793 103 P CB 1.652 33.109 31.700 -0.406 0.000 1.074 104 R N -0.466 119.968 120.500 -0.110 0.000 3.076 104 R HA 0.445 4.785 4.340 0.000 0.000 0.239 104 R C -0.096 176.209 176.300 0.009 0.000 1.392 104 R CA -0.998 55.128 56.100 0.043 0.000 1.044 104 R CB 0.411 30.788 30.300 0.127 0.000 1.389 104 R HN 0.405 nan 8.270 nan 0.000 0.498 105 N N 1.075 119.778 118.700 0.005 0.000 2.472 105 N HA 0.132 4.873 4.740 0.000 0.000 0.277 105 N C -0.697 174.827 175.510 0.023 0.000 1.081 105 N CA -0.072 52.981 53.050 0.005 0.000 0.973 105 N CB 1.572 40.049 38.487 -0.017 0.000 1.105 105 N HN 0.518 nan 8.380 nan 0.000 0.470 106 S N 1.144 116.861 115.700 0.029 0.000 2.593 106 S HA 0.549 5.019 4.470 0.000 0.000 0.297 106 S C 0.250 174.868 174.600 0.031 0.000 1.112 106 S CA -0.920 57.303 58.200 0.038 0.000 1.043 106 S CB 0.997 64.226 63.200 0.048 0.000 1.054 106 S HN 0.393 nan 8.310 nan 0.000 0.516 107 I N 2.858 123.447 120.570 0.031 0.000 2.517 107 I HA 0.122 4.292 4.170 0.000 0.000 0.285 107 I C 0.206 176.338 176.117 0.025 0.000 1.106 107 I CA -0.178 61.136 61.300 0.022 0.000 1.402 107 I CB 0.223 38.236 38.000 0.020 0.000 1.399 107 I HN 0.633 nan 8.210 nan 0.000 0.535 108 D N 4.826 125.237 120.400 0.019 0.000 2.358 108 D HA 0.337 4.977 4.640 0.000 0.000 0.244 108 D C 0.282 176.594 176.300 0.020 0.000 1.163 108 D CA 0.140 54.155 54.000 0.025 0.000 0.945 108 D CB 1.519 42.331 40.800 0.020 0.000 1.152 108 D HN 0.581 nan 8.370 nan 0.000 0.451 109 T N -2.840 111.735 114.554 0.035 0.000 2.865 109 T HA 0.697 5.047 4.350 0.000 0.000 0.294 109 T C -0.657 174.076 174.700 0.055 0.000 1.119 109 T CA -1.022 61.098 62.100 0.034 0.000 1.007 109 T CB 2.744 71.639 68.868 0.044 0.000 1.225 109 T HN 0.541 nan 8.240 nan 0.000 0.515 110 K N 0.028 120.459 120.400 0.052 0.000 2.536 110 K HA 0.611 4.932 4.320 0.000 0.000 0.269 110 K C -1.449 175.219 176.600 0.113 0.000 0.965 110 K CA -0.901 55.442 56.287 0.093 0.000 0.860 110 K CB 2.571 35.066 32.500 -0.008 0.000 1.423 110 K HN 0.784 nan 8.250 nan 0.000 0.438 111 E N 1.362 121.659 120.200 0.161 0.000 2.171 111 E HA 0.235 4.586 4.350 0.000 0.000 0.271 111 E C -1.879 174.858 176.600 0.228 0.000 0.916 111 E CA -0.839 55.653 56.400 0.153 0.000 0.774 111 E CB 1.347 31.116 29.700 0.114 0.000 1.128 111 E HN 0.593 nan 8.360 nan 0.000 0.403 112 Y N 4.016 124.346 120.300 0.050 0.000 2.332 112 Y HA 0.362 4.912 4.550 0.000 0.000 0.326 112 Y C -1.016 174.925 175.900 0.068 0.000 0.978 112 Y CA -0.696 57.438 58.100 0.056 0.000 1.205 112 Y CB 1.092 39.572 38.460 0.034 0.000 1.131 112 Y HN 0.519 nan 8.280 nan 0.000 0.462 113 N N 3.444 121.979 118.700 -0.275 0.000 2.399 113 N HA 0.461 5.202 4.740 0.000 0.000 0.295 113 N C -1.326 173.993 175.510 -0.318 0.000 1.048 113 N CA -0.714 52.212 53.050 -0.206 0.000 0.886 113 N CB 1.679 40.094 38.487 -0.119 0.000 1.185 113 N HN 0.339 nan 8.380 nan 0.000 0.487 114 S N 0.780 116.373 115.700 -0.178 0.000 2.502 114 S HA 0.492 4.962 4.470 0.000 0.000 0.304 114 S C -0.653 173.838 174.600 -0.183 0.000 1.097 114 S CA -0.579 57.505 58.200 -0.194 0.000 1.045 114 S CB 1.768 64.965 63.200 -0.005 0.000 1.019 114 S HN 0.400 nan 8.310 nan 0.000 0.481 115 T N 3.118 117.515 114.554 -0.262 0.000 2.879 115 T HA 0.533 4.883 4.350 0.000 0.000 0.290 115 T C -1.344 173.245 174.700 -0.184 0.000 0.993 115 T CA -0.434 61.563 62.100 -0.172 0.000 0.975 115 T CB 1.206 69.987 68.868 -0.145 0.000 0.981 115 T HN 0.379 nan 8.240 nan 0.000 0.439 116 L N 3.486 124.637 121.223 -0.119 0.000 2.356 116 L HA 0.763 5.103 4.340 0.000 0.000 0.277 116 L C -0.718 176.085 176.870 -0.111 0.000 0.996 116 L CA 0.098 54.849 54.840 -0.149 0.000 0.822 116 L CB 1.745 43.744 42.059 -0.101 0.000 1.256 116 L HN 0.637 nan 8.230 nan 0.000 0.413 117 T N 4.445 118.881 114.554 -0.197 0.000 2.848 117 T HA 0.557 4.907 4.350 0.000 0.000 0.285 117 T C -1.267 173.321 174.700 -0.185 0.000 0.995 117 T CA -0.190 61.854 62.100 -0.093 0.000 0.970 117 T CB 0.788 69.618 68.868 -0.063 0.000 0.976 117 T HN 0.281 nan 8.240 nan 0.000 0.441 118 Y N 0.753 121.035 120.300 -0.029 0.000 2.409 118 Y HA 0.710 5.260 4.550 -0.000 0.000 0.339 118 Y C 0.726 176.608 175.900 -0.030 0.000 1.033 118 Y CA -0.837 57.241 58.100 -0.038 0.000 1.094 118 Y CB 2.098 40.555 38.460 -0.005 0.000 1.210 118 Y HN 0.869 nan 8.280 nan 0.000 0.456 119 G N 1.976 110.811 108.800 0.059 0.000 2.638 119 G HA2 0.668 4.628 3.960 0.000 0.000 0.302 119 G HA3 0.668 4.628 3.960 0.000 0.000 0.302 119 G C -2.273 172.591 174.900 -0.061 0.000 1.365 119 G CA -0.561 44.558 45.100 0.032 0.000 0.987 119 G HN 0.302 nan 8.290 nan 0.000 0.495 120 F N 1.843 121.817 119.950 0.040 0.000 2.569 120 F HA 0.602 5.129 4.527 0.000 0.000 0.312 120 F C -0.343 175.468 175.800 0.017 0.000 1.109 120 F CA -0.914 57.103 58.000 0.028 0.000 0.919 120 F CB 2.798 41.813 39.000 0.025 0.000 1.211 120 F HN 0.608 nan 8.300 nan 0.000 0.446 121 N N 1.541 120.417 118.700 0.295 0.000 2.405 121 N HA 0.612 5.352 4.740 0.000 0.000 0.274 121 N C -1.066 174.528 175.510 0.140 0.000 1.170 121 N CA -0.608 52.539 53.050 0.160 0.000 0.848 121 N CB 1.879 40.420 38.487 0.089 0.000 1.629 121 N HN 0.715 nan 8.380 nan 0.000 0.481 122 G N 0.110 108.962 108.800 0.087 0.000 2.971 122 G HA2 0.628 4.589 3.960 0.000 0.000 0.235 122 G HA3 0.628 4.589 3.960 0.000 0.000 0.235 122 G C -1.071 173.854 174.900 0.043 0.000 1.351 122 G CA -0.622 44.516 45.100 0.063 0.000 1.039 122 G HN 0.848 nan 8.290 nan 0.000 0.563 123 N N -2.565 116.154 118.700 0.031 0.000 4.526 123 N HA 0.308 5.048 4.740 0.000 0.000 0.186 123 N C -1.819 173.702 175.510 0.017 0.000 1.053 123 N CA -0.347 52.717 53.050 0.023 0.000 1.091 123 N CB 1.495 39.996 38.487 0.023 0.000 1.605 123 N HN 0.436 nan 8.380 nan 0.000 0.717 124 V N 1.813 121.735 119.914 0.013 0.000 2.577 124 V HA 0.708 4.828 4.120 0.000 0.000 0.303 124 V C 0.115 176.214 176.094 0.008 0.000 1.042 124 V CA -0.499 61.807 62.300 0.010 0.000 0.872 124 V CB 1.551 33.378 31.823 0.007 0.000 0.998 124 V HN 0.842 nan 8.190 nan 0.000 0.423 125 T N 0.919 115.478 114.554 0.008 0.000 2.938 125 T HA 0.983 5.334 4.350 0.000 0.000 0.285 125 T C 0.007 174.710 174.700 0.005 0.000 1.028 125 T CA -0.432 61.672 62.100 0.006 0.000 1.005 125 T CB 2.208 71.080 68.868 0.007 0.000 1.157 125 T HN 1.359 nan 8.240 nan 0.000 0.550 126 G N 0.214 109.017 108.800 0.004 0.000 2.519 126 G HA2 0.550 4.510 3.960 0.000 0.000 0.292 126 G HA3 0.550 4.510 3.960 0.000 0.000 0.292 126 G C -2.297 172.605 174.900 0.003 0.000 1.507 126 G CA -0.708 44.394 45.100 0.004 0.000 0.806 126 G HN 1.054 nan 8.290 nan 0.000 0.523 127 D N -1.641 118.760 120.400 0.003 0.000 2.610 127 D HA 0.461 5.101 4.640 0.000 0.000 0.271 127 D C 0.425 176.726 176.300 0.002 0.000 1.174 127 D CA -0.456 53.546 54.000 0.003 0.000 0.949 127 D CB 1.048 41.849 40.800 0.003 0.000 1.430 127 D HN 0.363 nan 8.370 nan 0.000 0.467 128 D N -1.437 118.964 120.400 0.002 0.000 2.392 128 D HA -0.112 4.529 4.640 0.000 0.000 0.228 128 D C 1.039 177.340 176.300 0.002 0.000 1.003 128 D CA 0.871 54.872 54.000 0.002 0.000 0.917 128 D CB -0.816 39.985 40.800 0.002 0.000 0.890 128 D HN 0.450 nan 8.370 nan 0.000 0.532 129 T N -5.119 109.436 114.554 0.002 0.000 3.134 129 T HA 0.465 4.815 4.350 0.000 0.000 0.260 129 T C 1.600 176.301 174.700 0.002 0.000 1.027 129 T CA 0.054 62.155 62.100 0.002 0.000 0.913 129 T CB 0.044 68.913 68.868 0.002 0.000 1.046 129 T HN 0.287 nan 8.240 nan 0.000 0.553 130 G N 1.821 110.622 108.800 0.002 0.000 2.184 130 G HA2 -0.316 3.644 3.960 0.000 0.000 0.264 130 G HA3 -0.316 3.644 3.960 0.000 0.000 0.264 130 G C 0.016 174.918 174.900 0.002 0.000 0.975 130 G CA 0.385 45.486 45.100 0.002 0.000 0.642 130 G HN 0.889 nan 8.290 nan 0.000 0.536 131 K N 0.622 121.024 120.400 0.002 0.000 2.401 131 K HA 0.452 4.772 4.320 0.000 0.000 0.278 131 K C -0.022 176.580 176.600 0.003 0.000 1.018 131 K CA -0.275 56.014 56.287 0.003 0.000 0.981 131 K CB 0.154 32.656 32.500 0.003 0.000 0.933 131 K HN 0.077 nan 8.250 nan 0.000 0.477 132 I N 3.499 124.072 120.570 0.003 0.000 2.466 132 I HA 0.359 4.529 4.170 0.000 0.000 0.289 132 I C 0.426 176.546 176.117 0.005 0.000 1.026 132 I CA -0.459 60.843 61.300 0.004 0.000 1.078 132 I CB 1.030 39.032 38.000 0.003 0.000 1.249 132 I HN 0.846 nan 8.210 nan 0.000 0.429 133 G N 3.163 111.966 108.800 0.006 0.000 2.600 133 G HA2 0.833 4.793 3.960 0.000 0.000 0.303 133 G HA3 0.833 4.793 3.960 0.000 0.000 0.303 133 G C -0.718 174.188 174.900 0.009 0.000 1.253 133 G CA -0.715 44.389 45.100 0.007 0.000 0.974 133 G HN 0.783 nan 8.290 nan 0.000 0.483 134 G N -1.740 107.067 108.800 0.011 0.000 2.818 134 G HA2 0.743 4.703 3.960 0.000 0.000 0.286 134 G HA3 0.743 4.703 3.960 0.000 0.000 0.286 134 G C -2.032 172.878 174.900 0.017 0.000 1.364 134 G CA -0.725 44.383 45.100 0.013 0.000 0.938 134 G HN 1.289 nan 8.290 nan 0.000 0.490 135 L N -0.402 120.835 121.223 0.023 0.000 2.705 135 L HA 0.629 4.969 4.340 0.000 0.000 0.260 135 L C -1.645 175.251 176.870 0.043 0.000 0.921 135 L CA -0.374 54.484 54.840 0.029 0.000 0.948 135 L CB 1.549 43.623 42.059 0.024 0.000 1.427 135 L HN 0.522 nan 8.230 nan 0.000 0.432 136 I N 3.921 124.524 120.570 0.055 0.000 2.499 136 I HA 0.824 4.994 4.170 0.000 0.000 0.288 136 I C 0.093 176.268 176.117 0.097 0.000 1.048 136 I CA -0.496 60.859 61.300 0.092 0.000 1.062 136 I CB 2.200 40.259 38.000 0.099 0.000 1.238 136 I HN 0.754 nan 8.210 nan 0.000 0.426 137 G N 3.826 112.696 108.800 0.117 0.000 2.696 137 G HA2 0.840 4.800 3.960 0.000 0.000 0.295 137 G HA3 0.840 4.800 3.960 0.000 0.000 0.295 137 G C -1.802 173.071 174.900 -0.046 0.000 1.398 137 G CA -0.521 44.604 45.100 0.042 0.000 0.920 137 G HN 0.765 nan 8.290 nan 0.000 0.492 138 A N 0.516 123.200 122.820 -0.226 0.000 2.435 138 A HA 0.971 5.291 4.320 0.000 0.000 0.296 138 A C -0.556 176.846 177.584 -0.302 0.000 1.147 138 A CA -0.635 51.071 52.037 -0.552 0.000 0.775 138 A CB 2.063 20.509 19.000 -0.924 0.000 1.340 138 A HN 1.715 nan 8.150 nan 0.000 0.427 139 N N -1.875 116.651 118.700 -0.290 0.000 2.745 139 N HA 0.584 5.324 4.740 0.000 0.000 0.256 139 N C -1.775 173.636 175.510 -0.164 0.000 1.268 139 N CA -0.571 52.375 53.050 -0.174 0.000 0.887 139 N CB 1.577 39.992 38.487 -0.120 0.000 1.575 139 N HN 0.580 nan 8.380 nan 0.000 0.496 140 V N -0.240 119.575 119.914 -0.164 0.000 3.012 140 V HA 0.890 5.010 4.120 0.000 0.000 0.307 140 V C -0.978 175.000 176.094 -0.193 0.000 1.166 140 V CA -0.579 61.582 62.300 -0.231 0.000 0.974 140 V CB 1.779 33.433 31.823 -0.282 0.000 1.040 140 V HN 1.124 nan 8.190 nan 0.000 0.428 141 S N 3.374 118.943 115.700 -0.219 0.000 2.536 141 S HA 0.822 5.292 4.470 0.000 0.000 0.271 141 S C -1.341 173.145 174.600 -0.191 0.000 1.134 141 S CA -0.712 57.389 58.200 -0.166 0.000 0.897 141 S CB 1.831 64.956 63.200 -0.124 0.000 1.094 141 S HN 0.565 nan 8.310 nan 0.000 0.473 142 I N 1.969 122.439 120.570 -0.166 0.000 2.436 142 I HA 0.667 4.837 4.170 0.000 0.000 0.289 142 I C 0.445 176.421 176.117 -0.234 0.000 1.010 142 I CA -0.641 60.533 61.300 -0.209 0.000 1.098 142 I CB 1.992 39.894 38.000 -0.165 0.000 1.266 142 I HN 0.946 nan 8.210 nan 0.000 0.434 143 G N 4.590 113.191 108.800 -0.332 0.000 2.519 143 G HA2 0.658 4.618 3.960 0.000 0.000 0.307 143 G HA3 0.658 4.618 3.960 0.000 0.000 0.307 143 G C -1.308 173.277 174.900 -0.524 0.000 1.266 143 G CA -0.300 44.622 45.100 -0.297 0.000 0.970 143 G HN 0.558 nan 8.290 nan 0.000 0.481 144 H N -0.087 118.910 119.070 -0.121 0.000 2.759 144 H HA 0.528 5.085 4.556 0.000 0.000 0.354 144 H C -0.863 174.343 175.328 -0.203 0.000 1.074 144 H CA -0.305 55.596 56.048 -0.245 0.000 1.226 144 H CB 2.509 32.169 29.762 -0.169 0.000 1.648 144 H HN 0.434 nan 8.280 nan 0.000 0.529 145 T N 3.351 117.797 114.554 -0.180 0.000 2.848 145 T HA 0.297 4.647 4.350 0.000 0.000 0.285 145 T C -0.473 174.216 174.700 -0.018 0.000 0.995 145 T CA -0.661 61.401 62.100 -0.065 0.000 0.970 145 T CB 1.700 70.535 68.868 -0.056 0.000 0.976 145 T HN 0.222 nan 8.240 nan 0.000 0.441 146 L N 3.582 124.893 121.223 0.147 0.000 2.307 146 L HA 0.683 5.023 4.340 0.000 0.000 0.284 146 L C -0.861 176.170 176.870 0.269 0.000 1.023 146 L CA -0.165 54.850 54.840 0.291 0.000 0.810 146 L CB 0.762 43.021 42.059 0.333 0.000 1.231 146 L HN 0.512 nan 8.230 nan 0.000 0.423 147 K N 5.448 126.026 120.400 0.297 0.000 2.427 147 K HA 0.677 4.997 4.320 0.000 0.000 0.252 147 K C -1.946 174.869 176.600 0.358 0.000 0.931 147 K CA -0.683 55.736 56.287 0.220 0.000 0.793 147 K CB 2.403 34.963 32.500 0.100 0.000 1.211 147 K HN 0.595 nan 8.250 nan 0.000 0.426 148 Y N -2.613 117.703 120.300 0.027 0.000 2.638 148 Y HA 0.354 4.904 4.550 0.000 0.000 0.334 148 Y C -1.328 174.579 175.900 0.012 0.000 1.182 148 Y CA -1.408 56.705 58.100 0.022 0.000 1.102 148 Y CB 0.154 38.627 38.460 0.022 0.000 1.343 148 Y HN 0.169 nan 8.280 nan 0.000 0.463 149 V N 2.877 122.815 119.914 0.040 0.000 2.607 149 V HA 0.408 4.528 4.120 0.000 0.000 0.289 149 V C -0.473 175.630 176.094 0.015 0.000 1.053 149 V CA -0.491 61.793 62.300 -0.026 0.000 0.996 149 V CB 1.365 33.199 31.823 0.018 0.000 0.995 149 V HN 0.795 nan 8.190 nan 0.000 0.476 150 Q N 5.006 124.780 119.800 -0.044 0.000 2.347 150 Q HA 0.388 4.728 4.340 0.000 0.000 0.265 150 Q C -2.506 173.481 176.000 -0.021 0.000 1.024 150 Q CA -1.554 54.241 55.803 -0.013 0.000 0.731 150 Q CB 2.344 31.049 28.738 -0.055 0.000 1.245 150 Q HN 0.599 nan 8.270 nan 0.000 0.472 151 P HA 0.092 nan 4.420 nan 0.000 0.274 151 P C -0.344 176.941 177.300 -0.024 0.000 1.231 151 P CA -0.242 62.872 63.100 0.023 0.000 0.790 151 P CB 1.278 33.016 31.700 0.062 0.000 0.951 152 D N 0.178 120.591 120.400 0.023 0.000 2.178 152 D HA -0.007 4.633 4.640 0.000 0.000 0.201 152 D C 0.181 176.345 176.300 -0.226 0.000 0.980 152 D CA 1.501 55.461 54.000 -0.068 0.000 0.842 152 D CB -0.182 40.729 40.800 0.184 0.000 0.948 152 D HN 0.348 nan 8.370 nan 0.000 0.472 153 F N -0.351 119.575 119.950 -0.040 0.000 2.576 153 F HA 0.372 4.899 4.527 0.000 0.000 0.313 153 F C 0.281 176.087 175.800 0.010 0.000 1.078 153 F CA -1.068 56.936 58.000 0.007 0.000 0.921 153 F CB 2.019 41.080 39.000 0.101 0.000 1.232 153 F HN -0.584 nan 8.300 nan 0.000 0.459 154 K N 1.149 121.656 120.400 0.179 0.000 2.164 154 K HA 0.541 4.861 4.320 0.000 0.000 0.258 154 K C -0.991 175.691 176.600 0.136 0.000 0.951 154 K CA -0.751 55.608 56.287 0.120 0.000 0.844 154 K CB 1.912 34.450 32.500 0.063 0.000 1.099 154 K HN 0.498 nan 8.250 nan 0.000 0.435 155 T N 3.575 118.201 114.554 0.119 0.000 2.770 155 T HA 0.432 4.782 4.350 0.000 0.000 0.297 155 T C -0.081 174.681 174.700 0.104 0.000 0.997 155 T CA -0.452 61.725 62.100 0.128 0.000 0.949 155 T CB 0.114 69.086 68.868 0.175 0.000 0.941 155 T HN 0.326 nan 8.240 nan 0.000 0.457 156 I N 3.577 124.194 120.570 0.079 0.000 2.465 156 I HA 0.394 4.564 4.170 0.000 0.000 0.291 156 I C -0.570 175.513 176.117 -0.057 0.000 1.014 156 I CA -1.224 60.087 61.300 0.017 0.000 1.093 156 I CB 2.069 40.062 38.000 -0.012 0.000 1.267 156 I HN 0.377 nan 8.210 nan 0.000 0.431 157 L N 6.896 128.028 121.223 -0.150 0.000 2.278 157 L HA 0.323 4.664 4.340 0.000 0.000 0.287 157 L C 0.312 176.920 176.870 -0.438 0.000 1.072 157 L CA 0.240 54.789 54.840 -0.484 0.000 0.819 157 L CB 0.182 41.992 42.059 -0.416 0.000 1.176 157 L HN 0.471 nan 8.230 nan 0.000 0.435 158 E N 2.786 122.684 120.200 -0.503 0.000 2.408 158 E HA 0.086 4.436 4.350 0.000 0.000 0.259 158 E C -0.129 176.239 176.600 -0.387 0.000 1.110 158 E CA -0.262 55.928 56.400 -0.350 0.000 0.929 158 E CB 0.486 30.008 29.700 -0.297 0.000 0.971 158 E HN 0.663 nan 8.360 nan 0.000 0.438 159 S N 3.575 119.116 115.700 -0.264 0.000 2.509 159 S HA 0.089 4.559 4.470 0.000 0.000 0.287 159 S C -1.643 172.795 174.600 -0.269 0.000 1.248 159 S CA -0.842 57.215 58.200 -0.239 0.000 1.089 159 S CB -0.159 62.952 63.200 -0.148 0.000 0.900 159 S HN 0.345 nan 8.310 nan 0.000 0.496 160 P HA 0.461 nan 4.420 nan 0.000 0.283 160 P C -0.255 176.967 177.300 -0.129 0.000 1.271 160 P CA -0.506 62.413 63.100 -0.302 0.000 0.841 160 P CB 1.382 32.751 31.700 -0.553 0.000 1.122 161 T N -3.105 111.408 114.554 -0.068 0.000 2.724 161 T HA 0.313 4.663 4.350 0.000 0.000 0.274 161 T C 0.599 175.321 174.700 0.035 0.000 0.984 161 T CA -0.457 61.636 62.100 -0.011 0.000 1.024 161 T CB 0.548 69.406 68.868 -0.016 0.000 1.320 161 T HN 0.411 nan 8.240 nan 0.000 0.555 162 D N -0.627 119.797 120.400 0.040 0.000 2.328 162 D HA 0.113 4.753 4.640 0.000 0.000 0.226 162 D C 0.910 177.244 176.300 0.057 0.000 1.066 162 D CA 0.028 54.063 54.000 0.058 0.000 0.861 162 D CB 0.120 40.946 40.800 0.044 0.000 0.912 162 D HN 0.351 nan 8.370 nan 0.000 0.521 163 K N 0.013 120.438 120.400 0.042 0.000 2.464 163 K HA 0.137 4.457 4.320 0.000 0.000 0.206 163 K C 0.478 177.103 176.600 0.041 0.000 1.186 163 K CA 0.249 56.564 56.287 0.046 0.000 0.990 163 K CB 1.464 33.984 32.500 0.035 0.000 1.003 163 K HN 0.388 nan 8.250 nan 0.000 0.562 164 K N -0.186 120.223 120.400 0.015 0.000 2.498 164 K HA 0.613 4.933 4.320 0.000 0.000 0.254 164 K C -1.170 175.385 176.600 -0.074 0.000 0.933 164 K CA -0.844 55.438 56.287 -0.009 0.000 0.806 164 K CB 2.718 35.206 32.500 -0.020 0.000 1.301 164 K HN -0.188 nan 8.250 nan 0.000 0.432 165 V N 0.365 120.215 119.914 -0.106 0.000 3.087 165 V HA 0.895 5.015 4.120 0.000 0.000 0.306 165 V C -1.288 174.610 176.094 -0.326 0.000 1.187 165 V CA 0.173 62.292 62.300 -0.302 0.000 0.999 165 V CB 2.150 33.791 31.823 -0.304 0.000 1.049 165 V HN 1.162 nan 8.190 nan 0.000 0.431 166 G N 3.233 111.663 108.800 -0.617 0.000 2.576 166 G HA2 0.577 4.537 3.960 0.000 0.000 0.290 166 G HA3 0.577 4.537 3.960 0.000 0.000 0.290 166 G C -2.131 172.345 174.900 -0.706 0.000 1.442 166 G CA -0.543 44.311 45.100 -0.411 0.000 0.792 166 G HN 0.725 nan 8.290 nan 0.000 0.491 167 W N 0.329 121.427 121.300 -0.337 0.000 2.950 167 W HA 0.586 5.246 4.660 0.000 0.000 0.340 167 W C -0.466 175.902 176.519 -0.251 0.000 1.139 167 W CA -0.833 56.235 57.345 -0.462 0.000 1.188 167 W CB 2.741 31.512 29.460 -1.148 0.000 1.426 167 W HN 0.694 nan 8.180 nan 0.000 0.531 168 K N 0.265 120.683 120.400 0.030 0.000 2.471 168 K HA 0.643 4.963 4.320 0.000 0.000 0.252 168 K C -1.523 175.125 176.600 0.080 0.000 0.938 168 K CA -0.801 55.523 56.287 0.061 0.000 0.796 168 K CB 2.064 34.580 32.500 0.026 0.000 1.161 168 K HN 0.138 nan 8.250 nan 0.000 0.425 169 V N 5.288 125.256 119.914 0.090 0.000 2.294 169 V HA 0.310 4.430 4.120 0.000 0.000 0.272 169 V C -0.043 176.239 176.094 0.314 0.000 1.027 169 V CA -0.683 61.658 62.300 0.068 0.000 0.823 169 V CB 0.280 31.847 31.823 -0.427 0.000 1.030 169 V HN 0.806 nan 8.190 nan 0.000 0.457 170 I N 1.418 122.173 120.570 0.309 0.000 2.460 170 I HA 0.621 4.791 4.170 0.000 0.000 0.298 170 I C -0.238 175.991 176.117 0.186 0.000 0.989 170 I CA -0.750 60.726 61.300 0.294 0.000 1.173 170 I CB 1.400 39.482 38.000 0.137 0.000 1.338 170 I HN 0.451 nan 8.210 nan 0.000 0.456 171 F N 5.600 125.458 119.950 -0.154 0.000 2.578 171 F HA 0.111 4.638 4.527 0.000 0.000 0.376 171 F C 0.856 176.502 175.800 -0.257 0.000 1.085 171 F CA 0.485 58.076 58.000 -0.681 0.000 1.260 171 F CB 0.502 39.380 39.000 -0.203 0.000 1.095 171 F HN 0.791 nan 8.300 nan 0.000 0.573 172 N N 3.148 121.225 118.700 -1.038 0.000 2.531 172 N HA 0.150 4.890 4.740 0.000 0.000 0.223 172 N C -1.162 173.916 175.510 -0.719 0.000 1.023 172 N CA 0.846 53.551 53.050 -0.574 0.000 1.124 172 N CB 0.117 38.397 38.487 -0.345 0.000 1.427 172 N HN 0.778 nan 8.380 nan 0.000 0.558 173 N N -0.993 117.191 118.700 -0.860 0.000 2.927 173 N HA 0.345 5.085 4.740 0.000 0.000 0.248 173 N C -1.638 173.637 175.510 -0.391 0.000 1.443 173 N CA -0.721 52.039 53.050 -0.483 0.000 0.870 173 N CB 1.584 39.982 38.487 -0.149 0.000 1.444 173 N HN 0.239 nan 8.380 nan 0.000 0.519 174 M N 0.604 120.175 119.600 -0.049 0.000 2.465 174 M HA 0.451 4.931 4.480 0.000 0.000 0.284 174 M C -1.792 174.547 176.300 0.064 0.000 1.212 174 M CA -0.843 54.483 55.300 0.043 0.000 0.910 174 M CB 2.100 34.838 32.600 0.230 0.000 1.725 174 M HN 0.408 nan 8.290 nan 0.000 0.477 175 V N 3.761 123.707 119.914 0.053 0.000 2.614 175 V HA 0.267 4.387 4.120 0.000 0.000 0.291 175 V C -0.032 176.139 176.094 0.127 0.000 1.049 175 V CA -0.340 61.994 62.300 0.056 0.000 1.038 175 V CB 1.045 32.892 31.823 0.041 0.000 0.980 175 V HN 0.770 nan 8.190 nan 0.000 0.481 176 N N 4.050 122.865 118.700 0.192 0.000 2.564 176 N HA 0.224 4.964 4.740 0.000 0.000 0.248 176 N C -0.130 175.484 175.510 0.172 0.000 0.986 176 N CA -0.427 52.738 53.050 0.192 0.000 0.921 176 N CB 0.826 39.460 38.487 0.245 0.000 1.136 176 N HN 0.735 nan 8.380 nan 0.000 0.509 177 Q N 2.832 122.706 119.800 0.124 0.000 2.439 177 Q HA -0.296 4.044 4.340 0.000 0.000 0.325 177 Q C -0.419 175.761 176.000 0.301 0.000 1.372 177 Q CA 0.937 56.819 55.803 0.132 0.000 0.909 177 Q CB -1.778 26.973 28.738 0.023 0.000 1.167 177 Q HN 0.905 nan 8.270 nan 0.000 0.418 178 N N -3.978 114.869 118.700 0.245 0.000 2.936 178 N HA -0.215 4.525 4.740 0.000 0.000 0.236 178 N C -0.679 174.983 175.510 0.253 0.000 0.930 178 N CA 1.174 54.356 53.050 0.220 0.000 0.966 178 N CB -0.665 37.935 38.487 0.188 0.000 1.090 178 N HN 0.463 nan 8.380 nan 0.000 0.592 179 W N 0.679 121.975 121.300 -0.006 0.000 2.576 179 W HA 0.686 5.346 4.660 0.000 0.000 0.360 179 W C 1.120 177.492 176.519 -0.245 0.000 1.109 179 W CA 1.014 58.332 57.345 -0.045 0.000 1.237 179 W CB 0.526 30.044 29.460 0.096 0.000 1.369 179 W HN 0.212 nan 8.180 nan 0.000 0.609 180 G N 0.986 109.618 108.800 -0.280 0.000 2.513 180 G HA2 -0.164 3.796 3.960 0.000 0.000 0.227 180 G HA3 -0.164 3.796 3.960 0.000 0.000 0.227 180 G C -2.271 172.419 174.900 -0.350 0.000 1.176 180 G CA -0.605 44.039 45.100 -0.760 0.000 0.967 180 G HN 0.526 nan 8.290 nan 0.000 0.587 181 P HA 0.542 nan 4.420 nan 0.000 0.272 181 P C -1.277 175.808 177.300 -0.360 0.000 1.230 181 P CA 0.106 63.042 63.100 -0.273 0.000 0.788 181 P CB 0.430 32.052 31.700 -0.130 0.000 0.949 182 Y N 0.237 120.553 120.300 0.026 0.000 2.487 182 Y HA 0.406 4.956 4.550 0.000 0.000 0.337 182 Y C 0.840 176.785 175.900 0.074 0.000 1.076 182 Y CA -0.299 57.819 58.100 0.031 0.000 1.115 182 Y CB 1.342 39.780 38.460 -0.038 0.000 1.235 182 Y HN 0.432 nan 8.280 nan 0.000 0.468 183 D N -1.079 119.498 120.400 0.294 0.000 2.758 183 D HA 0.339 4.979 4.640 0.000 0.000 0.279 183 D C 0.326 176.807 176.300 0.301 0.000 1.111 183 D CA -0.863 53.346 54.000 0.349 0.000 1.109 183 D CB 0.662 41.608 40.800 0.244 0.000 1.428 183 D HN 0.382 nan 8.370 nan 0.000 0.586 184 R N -0.662 120.050 120.500 0.354 0.000 2.285 184 R HA 0.009 4.349 4.340 0.000 0.000 0.213 184 R C -0.065 176.391 176.300 0.260 0.000 1.068 184 R CA 0.978 57.265 56.100 0.312 0.000 1.004 184 R CB -0.101 30.403 30.300 0.340 0.000 0.873 184 R HN 0.450 nan 8.270 nan 0.000 0.467 185 D N -0.307 120.235 120.400 0.237 0.000 2.433 185 D HA 0.070 4.710 4.640 0.000 0.000 0.211 185 D C -0.125 176.341 176.300 0.276 0.000 1.114 185 D CA 0.116 54.246 54.000 0.217 0.000 0.837 185 D CB 0.513 41.407 40.800 0.157 0.000 0.984 185 D HN -0.110 nan 8.370 nan 0.000 0.505 186 S N 1.006 116.884 115.700 0.297 0.000 2.558 186 S HA 0.006 4.477 4.470 0.000 0.000 0.293 186 S C -0.357 174.498 174.600 0.424 0.000 1.292 186 S CA 0.148 58.550 58.200 0.338 0.000 1.063 186 S CB 0.819 64.245 63.200 0.376 0.000 0.831 186 S HN 0.307 nan 8.310 nan 0.000 0.499 187 W N 4.370 125.762 121.300 0.153 0.000 3.439 187 W HA 0.292 4.952 4.660 0.000 0.000 0.323 187 W C -1.485 175.112 176.519 0.130 0.000 1.174 187 W CA -0.584 56.836 57.345 0.124 0.000 1.224 187 W CB 1.404 30.920 29.460 0.094 0.000 1.348 187 W HN 0.586 nan 8.180 nan 0.000 0.498 188 N N 6.141 124.577 118.700 -0.440 0.000 2.314 188 N HA 0.345 5.085 4.740 0.000 0.000 0.294 188 N C -2.085 173.132 175.510 -0.488 0.000 1.029 188 N CA -1.664 51.245 53.050 -0.235 0.000 0.845 188 N CB 2.957 41.413 38.487 -0.052 0.000 1.321 188 N HN -0.005 nan 8.380 nan 0.000 0.481 189 P HA -0.150 nan 4.420 nan 0.000 0.217 189 P C 1.207 178.374 177.300 -0.221 0.000 1.151 189 P CA 1.049 64.110 63.100 -0.065 0.000 0.849 189 P CB 0.552 32.259 31.700 0.011 0.000 0.787 190 V N -2.784 116.908 119.914 -0.371 0.000 2.426 190 V HA -0.117 4.003 4.120 0.000 0.000 0.242 190 V C 1.633 177.292 176.094 -0.724 0.000 1.036 190 V CA 1.572 63.510 62.300 -0.603 0.000 1.044 190 V CB -1.094 30.193 31.823 -0.894 0.000 0.688 190 V HN 0.024 nan 8.190 nan 0.000 0.462 191 Y N 0.448 120.576 120.300 -0.288 0.000 2.458 191 Y HA 0.561 5.111 4.550 0.000 0.000 0.256 191 Y C 1.675 177.288 175.900 -0.479 0.000 1.159 191 Y CA 0.098 58.016 58.100 -0.303 0.000 1.261 191 Y CB -0.219 38.116 38.460 -0.209 0.000 1.119 191 Y HN 0.296 nan 8.280 nan 0.000 0.524 192 G N 1.233 109.553 108.800 -0.801 0.000 2.556 192 G HA2 -0.359 3.601 3.960 0.000 0.000 0.283 192 G HA3 -0.359 3.601 3.960 0.000 0.000 0.283 192 G C -0.184 174.229 174.900 -0.811 0.000 1.177 192 G CA 0.053 44.166 45.100 -1.644 0.000 0.978 192 G HN 0.360 nan 8.290 nan 0.000 0.554 193 N N 1.684 120.211 118.700 -0.289 0.000 2.426 193 N HA 0.348 5.088 4.740 0.000 0.000 0.257 193 N C 0.852 176.345 175.510 -0.028 0.000 1.002 193 N CA 0.042 53.110 53.050 0.031 0.000 0.942 193 N CB 1.089 39.765 38.487 0.315 0.000 1.112 193 N HN 0.626 nan 8.380 nan 0.000 0.499 194 Q N 3.674 123.272 119.800 -0.337 0.000 2.222 194 Q HA 0.150 4.490 4.340 0.000 0.000 0.206 194 Q C 1.650 177.235 176.000 -0.691 0.000 0.877 194 Q CA -0.290 55.211 55.803 -0.504 0.000 0.958 194 Q CB 0.677 28.971 28.738 -0.739 0.000 1.075 194 Q HN 0.627 nan 8.270 nan 0.000 0.483 195 L N -0.164 120.695 121.223 -0.607 0.000 1.991 195 L HA -0.231 4.109 4.340 0.000 0.000 0.221 195 L C 0.636 176.927 176.870 -0.965 0.000 1.079 195 L CA 1.773 56.115 54.840 -0.831 0.000 0.778 195 L CB 0.038 41.411 42.059 -1.143 0.000 0.893 195 L HN 0.333 nan 8.230 nan 0.000 0.437 196 F N -1.660 117.855 119.950 -0.725 0.000 2.735 196 F HA 0.284 4.811 4.527 0.000 0.000 0.304 196 F C 0.650 176.400 175.800 -0.083 0.000 1.119 196 F CA -0.390 57.346 58.000 -0.440 0.000 1.280 196 F CB -0.107 38.525 39.000 -0.614 0.000 0.994 196 F HN -0.027 nan 8.300 nan 0.000 0.520 197 M N 1.572 121.195 119.600 0.038 0.000 2.146 197 M HA 0.119 4.599 4.480 0.000 0.000 0.352 197 M C 1.427 177.647 176.300 -0.133 0.000 1.343 197 M CA 0.113 55.397 55.300 -0.026 0.000 1.115 197 M CB 0.973 33.521 32.600 -0.086 0.000 1.657 197 M HN 0.254 nan 8.290 nan 0.000 0.471 198 K N 2.890 123.191 120.400 -0.166 0.000 2.001 198 K HA -0.030 4.290 4.320 0.000 0.000 0.208 198 K C 0.333 176.812 176.600 -0.202 0.000 1.048 198 K CA 1.643 57.838 56.287 -0.154 0.000 0.932 198 K CB 0.184 32.597 32.500 -0.145 0.000 0.715 198 K HN 0.828 nan 8.250 nan 0.000 0.437 199 T N -2.722 111.694 114.554 -0.231 0.000 2.907 199 T HA 0.387 4.737 4.350 0.000 0.000 0.292 199 T C 0.453 175.106 174.700 -0.078 0.000 1.043 199 T CA -0.970 61.036 62.100 -0.156 0.000 1.003 199 T CB 2.033 70.869 68.868 -0.053 0.000 1.084 199 T HN 0.093 nan 8.240 nan 0.000 0.483 200 R N 0.945 121.387 120.500 -0.096 0.000 2.153 200 R HA 0.112 4.453 4.340 0.000 0.000 0.218 200 R C 0.227 176.725 176.300 0.330 0.000 1.072 200 R CA 1.315 57.365 56.100 -0.083 0.000 0.990 200 R CB -0.127 29.878 30.300 -0.492 0.000 0.889 200 R HN 0.879 nan 8.270 nan 0.000 0.452 201 N N -1.522 117.412 118.700 0.391 0.000 2.498 201 N HA 0.067 4.807 4.740 0.000 0.000 0.272 201 N C -0.268 175.476 175.510 0.390 0.000 1.534 201 N CA -0.235 53.114 53.050 0.498 0.000 0.873 201 N CB 0.381 39.063 38.487 0.326 0.000 1.415 201 N HN -0.006 nan 8.380 nan 0.000 0.496 202 G N -0.471 108.594 108.800 0.441 0.000 2.544 202 G HA2 0.216 4.176 3.960 0.000 0.000 0.242 202 G HA3 0.216 4.176 3.960 0.000 0.000 0.242 202 G C 0.337 175.334 174.900 0.162 0.000 1.247 202 G CA -0.362 44.881 45.100 0.237 0.000 0.840 202 G HN 0.236 nan 8.290 nan 0.000 0.578 203 S N 0.352 116.052 115.700 -0.001 0.000 2.679 203 S HA 0.168 4.638 4.470 0.000 0.000 0.233 203 S C 0.895 175.444 174.600 -0.086 0.000 0.951 203 S CA -0.378 57.736 58.200 -0.143 0.000 0.973 203 S CB -0.684 62.443 63.200 -0.122 0.000 0.778 203 S HN 0.478 nan 8.310 nan 0.000 0.477 204 M N 0.770 120.384 119.600 0.024 0.000 2.513 204 M HA 0.515 4.995 4.480 0.000 0.000 0.291 204 M C 0.093 176.439 176.300 0.076 0.000 1.190 204 M CA -0.691 54.616 55.300 0.011 0.000 0.960 204 M CB 0.023 32.609 32.600 -0.024 0.000 1.517 204 M HN -0.226 nan 8.290 nan 0.000 0.499 205 K N 0.298 120.710 120.400 0.019 0.000 2.355 205 K HA 0.328 4.648 4.320 0.000 0.000 0.270 205 K C 1.066 177.649 176.600 -0.028 0.000 1.003 205 K CA 0.233 56.548 56.287 0.046 0.000 0.957 205 K CB 0.412 32.919 32.500 0.012 0.000 0.939 205 K HN 0.802 nan 8.250 nan 0.000 0.482 206 A N 2.588 125.441 122.820 0.056 0.000 1.892 206 A HA -0.244 4.076 4.320 0.000 0.000 0.218 206 A C 2.182 179.543 177.584 -0.372 0.000 1.188 206 A CA 2.271 54.136 52.037 -0.287 0.000 0.631 206 A CB -0.837 18.207 19.000 0.074 0.000 0.822 206 A HN 0.850 nan 8.150 nan 0.000 0.447 207 A N -0.977 121.796 122.820 -0.078 0.000 2.186 207 A HA -0.117 4.203 4.320 0.000 0.000 0.219 207 A C 1.249 178.857 177.584 0.041 0.000 1.159 207 A CA 1.796 53.874 52.037 0.070 0.000 0.680 207 A CB -0.346 18.699 19.000 0.075 0.000 0.787 207 A HN 0.432 nan 8.150 nan 0.000 0.467 208 D N -1.567 118.768 120.400 -0.108 0.000 2.402 208 D HA 0.073 4.713 4.640 0.000 0.000 0.216 208 D C 0.574 176.745 176.300 -0.216 0.000 1.128 208 D CA 0.082 54.027 54.000 -0.092 0.000 0.833 208 D CB 0.024 40.784 40.800 -0.067 0.000 0.971 208 D HN 0.372 nan 8.370 nan 0.000 0.503 209 N N -0.166 118.244 118.700 -0.484 0.000 2.273 209 N HA 0.070 4.810 4.740 0.000 0.000 0.231 209 N C -0.940 174.217 175.510 -0.589 0.000 1.134 209 N CA -0.149 52.510 53.050 -0.651 0.000 0.856 209 N CB 0.026 37.788 38.487 -1.208 0.000 1.068 209 N HN -0.159 nan 8.380 nan 0.000 0.510 210 F N 0.378 120.254 119.950 -0.123 0.000 2.397 210 F HA 0.366 4.893 4.527 0.000 0.000 0.331 210 F C 0.516 176.334 175.800 0.030 0.000 1.090 210 F CA -1.167 56.826 58.000 -0.010 0.000 1.065 210 F CB 0.650 39.650 39.000 0.000 0.000 1.184 210 F HN -0.119 nan 8.300 nan 0.000 0.499 211 L N 2.976 124.374 121.223 0.291 0.000 2.525 211 L HA 0.011 4.351 4.340 0.000 0.000 0.278 211 L C 0.274 177.243 176.870 0.165 0.000 1.218 211 L CA 0.105 55.056 54.840 0.185 0.000 0.878 211 L CB -0.117 42.071 42.059 0.215 0.000 1.127 211 L HN 0.518 nan 8.230 nan 0.000 0.492 212 D N 7.010 127.453 120.400 0.071 0.000 2.450 212 D HA 0.023 4.663 4.640 0.000 0.000 0.247 212 D C -1.613 174.646 176.300 -0.068 0.000 1.162 212 D CA -1.578 52.439 54.000 0.028 0.000 0.879 212 D CB 1.187 41.994 40.800 0.011 0.000 1.163 212 D HN 0.425 nan 8.370 nan 0.000 0.472 213 P HA -0.186 nan 4.420 nan 0.000 0.217 213 P C 0.691 177.869 177.300 -0.203 0.000 1.148 213 P CA 0.888 63.747 63.100 -0.401 0.000 0.828 213 P CB 0.319 31.805 31.700 -0.357 0.000 0.783 214 N N 0.213 118.855 118.700 -0.098 0.000 2.443 214 N HA -0.094 4.646 4.740 0.000 0.000 0.184 214 N C 1.303 176.795 175.510 -0.030 0.000 1.037 214 N CA 0.957 53.976 53.050 -0.051 0.000 0.896 214 N CB -0.325 38.146 38.487 -0.027 0.000 0.959 214 N HN 0.381 nan 8.380 nan 0.000 0.442 215 K N -0.223 120.160 120.400 -0.029 0.000 2.387 215 K HA 0.317 4.637 4.320 0.000 0.000 0.198 215 K C 0.131 176.746 176.600 0.025 0.000 1.022 215 K CA -0.195 56.096 56.287 0.006 0.000 1.128 215 K CB 0.879 33.390 32.500 0.018 0.000 0.853 215 K HN 0.036 nan 8.250 nan 0.000 0.523 216 A N 0.626 123.441 122.820 -0.009 0.000 2.387 216 A HA 0.406 4.726 4.320 0.000 0.000 0.298 216 A C -0.454 177.171 177.584 0.068 0.000 1.165 216 A CA -0.594 51.470 52.037 0.044 0.000 0.814 216 A CB 1.278 20.256 19.000 -0.037 0.000 1.357 216 A HN 0.034 nan 8.150 nan 0.000 0.443 217 S N 0.135 115.948 115.700 0.188 0.000 2.575 217 S HA 0.114 4.584 4.470 0.000 0.000 0.295 217 S C 1.555 176.247 174.600 0.153 0.000 1.267 217 S CA 0.293 58.635 58.200 0.238 0.000 1.074 217 S CB 0.058 63.550 63.200 0.488 0.000 0.829 217 S HN 1.614 nan 8.310 nan 0.000 0.497 218 S N 5.170 120.925 115.700 0.092 0.000 2.442 218 S HA -0.116 4.354 4.470 0.000 0.000 0.236 218 S C 1.583 176.216 174.600 0.054 0.000 1.007 218 S CA 0.840 59.064 58.200 0.039 0.000 0.965 218 S CB -0.429 62.779 63.200 0.014 0.000 0.773 218 S HN 0.653 nan 8.310 nan 0.000 0.504 219 L N 1.124 122.391 121.223 0.073 0.000 2.201 219 L HA 0.137 4.477 4.340 0.000 0.000 0.212 219 L C 2.390 179.424 176.870 0.274 0.000 1.105 219 L CA 1.125 55.977 54.840 0.019 0.000 0.775 219 L CB -0.778 41.084 42.059 -0.329 0.000 0.913 219 L HN 0.332 nan 8.230 nan 0.000 0.440 220 L N -1.407 120.026 121.223 0.350 0.000 2.083 220 L HA -0.216 4.124 4.340 0.000 0.000 0.209 220 L C 2.367 179.409 176.870 0.287 0.000 1.083 220 L CA 1.552 56.641 54.840 0.416 0.000 0.752 220 L CB -0.535 41.693 42.059 0.280 0.000 0.899 220 L HN 0.470 nan 8.230 nan 0.000 0.433 221 S N -2.728 113.049 115.700 0.128 0.000 2.783 221 S HA 0.029 4.499 4.470 0.000 0.000 0.205 221 S C 1.919 176.583 174.600 0.107 0.000 0.910 221 S CA 0.343 58.605 58.200 0.103 0.000 0.861 221 S CB -0.079 63.107 63.200 -0.023 0.000 0.830 221 S HN 0.111 nan 8.310 nan 0.000 0.630 222 S N 1.349 117.081 115.700 0.054 0.000 2.419 222 S HA 0.407 4.877 4.470 0.000 0.000 0.233 222 S C 1.138 175.762 174.600 0.040 0.000 1.016 222 S CA 0.894 59.115 58.200 0.034 0.000 0.974 222 S CB -0.955 62.244 63.200 -0.002 0.000 0.786 222 S HN 1.323 nan 8.310 nan 0.000 0.492 223 G N 0.378 109.208 108.800 0.049 0.000 2.479 223 G HA2 0.051 4.011 3.960 0.000 0.000 0.686 223 G HA3 0.051 4.011 3.960 0.000 0.000 0.686 223 G C -1.167 173.613 174.900 -0.199 0.000 1.295 223 G CA -0.724 44.371 45.100 -0.009 0.000 0.922 223 G HN 0.279 nan 8.290 nan 0.000 0.582 224 F N 0.954 120.528 119.950 -0.628 0.000 2.482 224 F HA 0.765 5.292 4.527 0.000 0.000 0.331 224 F C 0.163 175.705 175.800 -0.429 0.000 1.115 224 F CA -0.717 56.850 58.000 -0.722 0.000 0.955 224 F CB 2.339 40.489 39.000 -1.417 0.000 1.136 224 F HN 0.504 nan 8.300 nan 0.000 0.452 225 S N 7.548 122.443 115.700 -1.342 0.000 2.461 225 S HA 0.421 4.892 4.470 0.000 0.000 0.322 225 S C -2.610 171.095 174.600 -1.491 0.000 1.063 225 S CA -1.156 56.428 58.200 -1.027 0.000 1.120 225 S CB 0.833 63.691 63.200 -0.570 0.000 0.968 225 S HN 0.401 nan 8.310 nan 0.000 0.467 226 P HA 0.280 nan 4.420 nan 0.000 0.272 226 P C -0.538 176.143 177.300 -1.030 0.000 1.223 226 P CA -0.118 62.257 63.100 -1.207 0.000 0.784 226 P CB 0.432 31.654 31.700 -0.798 0.000 0.923 227 D N 1.792 121.411 120.400 -1.303 0.000 2.978 227 D HA 0.245 4.885 4.640 0.000 0.000 0.268 227 D C -1.524 174.400 176.300 -0.628 0.000 1.252 227 D CA -0.211 53.372 54.000 -0.696 0.000 0.771 227 D CB -0.449 40.097 40.800 -0.423 0.000 1.361 227 D HN 0.118 nan 8.370 nan 0.000 0.558 228 F N 0.649 120.352 119.950 -0.411 0.000 2.492 228 F HA 0.812 5.339 4.527 0.000 0.000 0.327 228 F C 0.691 176.283 175.800 -0.347 0.000 1.079 228 F CA -1.347 56.222 58.000 -0.719 0.000 0.967 228 F CB 2.031 40.047 39.000 -1.640 0.000 1.169 228 F HN 0.091 nan 8.300 nan 0.000 0.472 229 A N 1.299 124.155 122.820 0.061 0.000 2.355 229 A HA 0.807 5.127 4.320 0.000 0.000 0.317 229 A C -0.893 176.933 177.584 0.404 0.000 1.094 229 A CA -0.580 51.585 52.037 0.212 0.000 0.764 229 A CB 1.349 20.479 19.000 0.216 0.000 1.230 229 A HN 0.678 nan 8.150 nan 0.000 0.448 230 T N 1.557 116.316 114.554 0.342 0.000 2.848 230 T HA 0.519 4.869 4.350 0.000 0.000 0.285 230 T C -0.770 174.058 174.700 0.213 0.000 0.995 230 T CA -0.331 61.992 62.100 0.372 0.000 0.970 230 T CB 1.391 70.484 68.868 0.376 0.000 0.976 230 T HN 0.464 nan 8.240 nan 0.000 0.441 231 V N 4.873 124.893 119.914 0.176 0.000 2.398 231 V HA 0.531 4.651 4.120 0.000 0.000 0.286 231 V C -0.257 175.915 176.094 0.129 0.000 1.026 231 V CA -0.684 61.685 62.300 0.116 0.000 0.868 231 V CB 1.153 33.017 31.823 0.067 0.000 0.982 231 V HN 0.774 nan 8.190 nan 0.000 0.443 232 I N 4.527 125.192 120.570 0.159 0.000 2.433 232 I HA 0.500 4.670 4.170 0.000 0.000 0.292 232 I C 0.349 176.617 176.117 0.252 0.000 1.001 232 I CA -0.312 61.116 61.300 0.213 0.000 1.119 232 I CB 2.428 40.593 38.000 0.275 0.000 1.289 232 I HN 0.694 nan 8.210 nan 0.000 0.438 233 T N 3.048 117.678 114.554 0.126 0.000 2.925 233 T HA 0.792 5.142 4.350 0.000 0.000 0.285 233 T C -0.555 174.023 174.700 -0.205 0.000 1.021 233 T CA -0.772 61.333 62.100 0.009 0.000 1.042 233 T CB 2.165 71.034 68.868 0.002 0.000 1.037 233 T HN 0.443 nan 8.240 nan 0.000 0.481 234 M N 2.505 121.843 119.600 -0.437 0.000 2.322 234 M HA 0.406 4.886 4.480 0.000 0.000 0.286 234 M C -1.648 174.389 176.300 -0.438 0.000 1.111 234 M CA -0.679 54.217 55.300 -0.674 0.000 0.941 234 M CB 2.001 33.560 32.600 -1.735 0.000 1.671 234 M HN 0.777 nan 8.290 nan 0.000 0.470 235 D N 2.997 123.211 120.400 -0.310 0.000 2.450 235 D HA 0.123 4.763 4.640 0.000 0.000 0.247 235 D C 0.666 176.847 176.300 -0.199 0.000 1.162 235 D CA 0.619 54.496 54.000 -0.204 0.000 0.879 235 D CB 0.933 41.646 40.800 -0.145 0.000 1.163 235 D HN 0.704 nan 8.370 nan 0.000 0.472 236 R N 2.788 123.204 120.500 -0.141 0.000 2.193 236 R HA -0.061 4.279 4.340 0.000 0.000 0.229 236 R C 1.118 177.376 176.300 -0.069 0.000 1.110 236 R CA 0.898 56.941 56.100 -0.094 0.000 0.988 236 R CB 0.174 30.443 30.300 -0.052 0.000 0.871 236 R HN 0.474 nan 8.270 nan 0.000 0.458 237 K N 0.122 120.480 120.400 -0.071 0.000 2.374 237 K HA 0.187 4.507 4.320 0.000 0.000 0.196 237 K C 0.232 176.802 176.600 -0.050 0.000 1.023 237 K CA -0.164 56.093 56.287 -0.049 0.000 1.103 237 K CB 0.883 33.358 32.500 -0.042 0.000 0.848 237 K HN 0.023 nan 8.250 nan 0.000 0.528 238 A N 1.376 124.152 122.820 -0.073 0.000 2.546 238 A HA -0.027 4.293 4.320 0.000 0.000 0.243 238 A C 1.440 179.004 177.584 -0.034 0.000 1.063 238 A CA 0.244 52.243 52.037 -0.064 0.000 0.757 238 A CB 0.531 19.470 19.000 -0.101 0.000 0.991 238 A HN 0.203 nan 8.150 nan 0.000 0.503 239 S N 1.489 117.178 115.700 -0.019 0.000 2.370 239 S HA -0.138 4.333 4.470 0.000 0.000 0.226 239 S C 1.164 175.769 174.600 0.009 0.000 1.033 239 S CA 1.756 59.954 58.200 -0.004 0.000 1.011 239 S CB -0.250 62.949 63.200 -0.001 0.000 0.852 239 S HN 0.729 nan 8.310 nan 0.000 0.457 240 K N 1.411 121.820 120.400 0.015 0.000 2.268 240 K HA 0.189 4.509 4.320 0.000 0.000 0.276 240 K C -0.095 176.544 176.600 0.065 0.000 1.080 240 K CA -0.354 55.957 56.287 0.040 0.000 0.910 240 K CB 0.540 33.067 32.500 0.044 0.000 1.163 240 K HN 0.132 nan 8.250 nan 0.000 0.465 241 Q N 2.596 122.455 119.800 0.097 0.000 2.225 241 Q HA 0.077 4.417 4.340 0.000 0.000 0.222 241 Q C -0.778 175.430 176.000 0.346 0.000 0.887 241 Q CA 0.168 56.081 55.803 0.184 0.000 0.958 241 Q CB 0.788 29.617 28.738 0.151 0.000 1.058 241 Q HN 0.571 nan 8.270 nan 0.000 0.459 242 Q N -0.292 119.667 119.800 0.265 0.000 2.365 242 Q HA 0.534 4.874 4.340 0.000 0.000 0.269 242 Q C -0.879 175.275 176.000 0.256 0.000 1.061 242 Q CA -0.117 55.825 55.803 0.232 0.000 0.816 242 Q CB 2.326 31.133 28.738 0.114 0.000 1.325 242 Q HN -0.146 nan 8.270 nan 0.000 0.446 243 T N 1.655 116.350 114.554 0.235 0.000 2.916 243 T HA 0.525 4.875 4.350 0.000 0.000 0.298 243 T C -0.795 173.981 174.700 0.126 0.000 1.031 243 T CA -0.911 61.328 62.100 0.232 0.000 0.993 243 T CB 0.903 70.026 68.868 0.426 0.000 1.045 243 T HN 0.371 nan 8.240 nan 0.000 0.454 244 N N 2.050 120.817 118.700 0.112 0.000 2.487 244 N HA 0.689 5.429 4.740 0.000 0.000 0.292 244 N C -0.947 174.625 175.510 0.103 0.000 1.108 244 N CA -0.504 52.600 53.050 0.090 0.000 0.956 244 N CB 1.949 40.479 38.487 0.072 0.000 1.176 244 N HN 0.636 nan 8.380 nan 0.000 0.484 245 I N 0.307 120.947 120.570 0.116 0.000 2.692 245 I HA 0.231 4.401 4.170 0.000 0.000 0.293 245 I C -1.507 174.717 176.117 0.178 0.000 1.200 245 I CA -0.658 60.720 61.300 0.129 0.000 1.036 245 I CB 1.924 39.986 38.000 0.104 0.000 1.258 245 I HN 0.250 nan 8.210 nan 0.000 0.421 246 D N 6.675 127.169 120.400 0.157 0.000 2.168 246 D HA 0.468 5.108 4.640 0.000 0.000 0.246 246 D C -0.861 175.567 176.300 0.213 0.000 1.050 246 D CA -0.081 54.025 54.000 0.177 0.000 0.857 246 D CB 2.751 43.622 40.800 0.118 0.000 1.169 246 D HN 0.128 nan 8.370 nan 0.000 0.453 247 V N 3.145 123.229 119.914 0.284 0.000 2.487 247 V HA 0.414 4.534 4.120 0.000 0.000 0.298 247 V C -0.272 176.007 176.094 0.308 0.000 1.028 247 V CA -0.720 61.764 62.300 0.306 0.000 0.860 247 V CB 1.601 33.631 31.823 0.345 0.000 0.991 247 V HN 0.324 nan 8.190 nan 0.000 0.427 248 I N 4.982 125.749 120.570 0.327 0.000 2.436 248 I HA 0.467 4.637 4.170 0.000 0.000 0.289 248 I C -0.700 175.697 176.117 0.468 0.000 1.010 248 I CA -0.380 61.111 61.300 0.318 0.000 1.098 248 I CB 1.543 39.663 38.000 0.200 0.000 1.266 248 I HN 0.450 nan 8.210 nan 0.000 0.434 249 Y N 4.100 124.489 120.300 0.148 0.000 2.360 249 Y HA 0.627 5.177 4.550 0.000 0.000 0.337 249 Y C 0.212 176.203 175.900 0.151 0.000 1.039 249 Y CA -0.609 57.596 58.100 0.175 0.000 1.109 249 Y CB 1.884 40.439 38.460 0.160 0.000 1.201 249 Y HN 0.523 nan 8.280 nan 0.000 0.458 250 E N 2.994 123.360 120.200 0.276 0.000 2.383 250 E HA 0.447 4.797 4.350 0.000 0.000 0.275 250 E C -1.607 175.097 176.600 0.175 0.000 0.918 250 E CA -1.106 55.408 56.400 0.190 0.000 0.764 250 E CB 2.169 31.948 29.700 0.132 0.000 1.252 250 E HN 0.628 nan 8.360 nan 0.000 0.449 251 R N 2.881 123.442 120.500 0.101 0.000 2.532 251 R HA 0.464 4.805 4.340 0.000 0.000 0.297 251 R C -1.849 174.420 176.300 -0.051 0.000 0.984 251 R CA -0.558 55.543 56.100 0.002 0.000 0.884 251 R CB 1.649 31.973 30.300 0.040 0.000 1.182 251 R HN 0.269 nan 8.270 nan 0.000 0.442 252 V N 5.128 124.964 119.914 -0.131 0.000 2.398 252 V HA 0.517 4.637 4.120 0.000 0.000 0.286 252 V C 0.000 175.978 176.094 -0.194 0.000 1.026 252 V CA -0.673 61.557 62.300 -0.117 0.000 0.868 252 V CB 1.578 33.333 31.823 -0.114 0.000 0.982 252 V HN 0.726 nan 8.190 nan 0.000 0.443 253 R N 2.506 122.936 120.500 -0.116 0.000 2.514 253 R HA 0.555 4.895 4.340 0.000 0.000 0.301 253 R C -1.282 174.892 176.300 -0.211 0.000 0.962 253 R CA -0.827 55.179 56.100 -0.157 0.000 0.882 253 R CB 1.833 32.162 30.300 0.048 0.000 1.143 253 R HN 0.640 nan 8.270 nan 0.000 0.452 254 D N 0.184 120.232 120.400 -0.588 0.000 2.387 254 D HA 0.140 4.780 4.640 0.000 0.000 0.255 254 D C -0.822 175.397 176.300 -0.135 0.000 1.081 254 D CA -0.049 53.640 54.000 -0.518 0.000 0.994 254 D CB 0.972 41.248 40.800 -0.873 0.000 1.127 254 D HN 0.272 nan 8.370 nan 0.000 0.513 255 D N 0.441 120.866 120.400 0.041 0.000 2.453 255 D HA 0.120 4.761 4.640 0.000 0.000 0.238 255 D C -1.540 175.035 176.300 0.458 0.000 1.088 255 D CA -0.518 53.641 54.000 0.266 0.000 0.854 255 D CB 0.073 40.865 40.800 -0.014 0.000 1.076 255 D HN 0.271 nan 8.370 nan 0.000 0.533 256 Y N 3.132 123.725 120.300 0.487 0.000 2.353 256 Y HA 0.347 4.897 4.550 0.000 0.000 0.340 256 Y C -0.393 175.754 175.900 0.411 0.000 0.972 256 Y CA -0.410 57.965 58.100 0.459 0.000 1.157 256 Y CB 0.766 39.523 38.460 0.495 0.000 1.157 256 Y HN 0.232 nan 8.280 nan 0.000 0.495 257 Q N 6.127 125.898 119.800 -0.049 0.000 2.342 257 Q HA 0.586 4.926 4.340 0.000 0.000 0.267 257 Q C -1.432 174.526 176.000 -0.071 0.000 1.038 257 Q CA -0.962 54.878 55.803 0.061 0.000 0.832 257 Q CB 2.873 31.686 28.738 0.125 0.000 1.323 257 Q HN 0.696 nan 8.270 nan 0.000 0.448 258 L N 2.774 124.058 121.223 0.101 0.000 2.342 258 L HA 0.602 4.942 4.340 0.000 0.000 0.271 258 L C -0.752 176.324 176.870 0.343 0.000 1.008 258 L CA -0.898 53.991 54.840 0.082 0.000 0.818 258 L CB 1.624 43.529 42.059 -0.257 0.000 1.296 258 L HN 0.726 nan 8.230 nan 0.000 0.427 259 H N 0.815 120.081 119.070 0.327 0.000 3.038 259 H HA 0.111 4.667 4.556 0.000 0.000 0.362 259 H C -1.989 173.544 175.328 0.342 0.000 1.167 259 H CA -0.885 55.375 56.048 0.353 0.000 1.197 259 H CB 1.078 30.944 29.762 0.173 0.000 1.840 259 H HN 0.776 nan 8.280 nan 0.000 0.540 260 W N 6.084 127.298 121.300 -0.142 0.000 2.356 260 W HA 0.103 4.763 4.660 0.000 0.000 0.311 260 W C 0.347 176.671 176.519 -0.326 0.000 1.328 260 W CA 0.438 57.422 57.345 -0.601 0.000 1.251 260 W CB 1.320 30.317 29.460 -0.772 0.000 1.280 260 W HN 0.911 nan 8.180 nan 0.000 0.524 261 T N 0.658 114.696 114.554 -0.861 0.000 3.043 261 T HA 0.000 4.351 4.350 0.000 0.000 0.263 261 T C 1.005 175.334 174.700 -0.618 0.000 1.094 261 T CA 1.193 62.944 62.100 -0.580 0.000 1.127 261 T CB 0.174 68.722 68.868 -0.534 0.000 0.905 261 T HN 0.564 nan 8.240 nan 0.000 0.490 262 S N -0.825 114.156 115.700 -1.197 0.000 1.393 262 S HA -0.115 4.355 4.470 0.000 0.000 0.249 262 S C 1.256 175.424 174.600 -0.721 0.000 0.877 262 S CA 0.776 58.562 58.200 -0.690 0.000 1.058 262 S CB -1.582 61.456 63.200 -0.269 0.000 1.193 262 S HN 0.849 nan 8.310 nan 0.000 0.507 263 T N -0.067 113.874 114.554 -1.022 0.000 2.969 263 T HA 0.378 4.728 4.350 0.000 0.000 0.258 263 T C -0.003 174.162 174.700 -0.893 0.000 0.962 263 T CA 0.655 62.354 62.100 -0.667 0.000 0.903 263 T CB 0.220 68.869 68.868 -0.364 0.000 1.177 263 T HN 0.651 nan 8.240 nan 0.000 0.511 264 N N -0.833 117.022 118.700 -1.408 0.000 3.185 264 N HA 0.167 4.907 4.740 0.000 0.000 0.238 264 N C -1.898 173.139 175.510 -0.788 0.000 1.451 264 N CA -0.802 51.729 53.050 -0.865 0.000 0.888 264 N CB 0.289 38.664 38.487 -0.187 0.000 1.413 264 N HN 0.260 nan 8.380 nan 0.000 0.511 265 W N 0.489 121.765 121.300 -0.039 0.000 2.251 265 W HA 0.492 5.152 4.660 0.000 0.000 0.329 265 W C 0.738 177.179 176.519 -0.130 0.000 1.234 265 W CA -0.203 57.132 57.345 -0.017 0.000 1.228 265 W CB 0.912 30.410 29.460 0.064 0.000 1.135 265 W HN 0.387 nan 8.180 nan 0.000 0.576 266 K N 1.727 122.115 120.400 -0.020 0.000 2.507 266 K HA 0.601 4.922 4.320 0.000 0.000 0.251 266 K C -0.299 176.295 176.600 -0.009 0.000 0.943 266 K CA -0.643 55.562 56.287 -0.137 0.000 0.794 266 K CB 1.317 33.602 32.500 -0.360 0.000 1.188 266 K HN 0.638 nan 8.250 nan 0.000 0.428 267 G N 1.429 110.208 108.800 -0.035 0.000 2.400 267 G HA2 0.553 4.513 3.960 0.000 0.000 0.333 267 G HA3 0.553 4.513 3.960 0.000 0.000 0.333 267 G C -1.034 173.877 174.900 0.018 0.000 1.143 267 G CA -0.296 44.742 45.100 -0.103 0.000 0.914 267 G HN 0.456 nan 8.290 nan 0.000 0.480 268 T N 0.369 114.899 114.554 -0.039 0.000 2.912 268 T HA 0.454 4.804 4.350 0.000 0.000 0.299 268 T C -0.832 173.953 174.700 0.141 0.000 1.052 268 T CA -0.602 61.613 62.100 0.192 0.000 0.996 268 T CB 1.771 70.759 68.868 0.200 0.000 1.070 268 T HN 0.566 nan 8.240 nan 0.000 0.465 269 N N 0.916 119.789 118.700 0.287 0.000 2.346 269 N HA 0.498 5.238 4.740 0.000 0.000 0.289 269 N C -1.281 174.362 175.510 0.223 0.000 1.027 269 N CA -0.365 52.903 53.050 0.363 0.000 0.864 269 N CB 1.418 40.215 38.487 0.516 0.000 1.370 269 N HN 0.402 nan 8.380 nan 0.000 0.481 270 T N 2.957 117.605 114.554 0.158 0.000 2.758 270 T HA 0.327 4.677 4.350 0.000 0.000 0.285 270 T C -0.228 174.452 174.700 -0.034 0.000 0.981 270 T CA -0.553 61.562 62.100 0.024 0.000 0.965 270 T CB 0.561 69.396 68.868 -0.056 0.000 0.927 270 T HN 0.323 nan 8.240 nan 0.000 0.448 271 K N 2.473 122.846 120.400 -0.045 0.000 2.270 271 K HA 0.181 4.501 4.320 0.000 0.000 0.276 271 K C -0.132 176.371 176.600 -0.161 0.000 1.023 271 K CA -0.555 55.678 56.287 -0.090 0.000 0.955 271 K CB 0.370 32.846 32.500 -0.039 0.000 0.975 271 K HN 0.557 nan 8.250 nan 0.000 0.471 272 D N 1.721 122.003 120.400 -0.198 0.000 2.686 272 D HA -0.176 4.464 4.640 0.000 0.000 0.235 272 D C 0.646 176.791 176.300 -0.257 0.000 1.160 272 D CA 0.896 54.780 54.000 -0.193 0.000 0.645 272 D CB -0.672 40.049 40.800 -0.132 0.000 1.039 272 D HN 0.502 nan 8.370 nan 0.000 0.423 273 K N -0.596 119.565 120.400 -0.399 0.000 2.057 273 K HA -0.066 4.254 4.320 0.000 0.000 0.206 273 K C 0.213 176.343 176.600 -0.783 0.000 1.050 273 K CA 1.270 57.108 56.287 -0.749 0.000 0.935 273 K CB 0.296 32.009 32.500 -1.311 0.000 0.715 273 K HN 0.385 nan 8.250 nan 0.000 0.439 274 W N -0.456 120.747 121.300 -0.161 0.000 2.950 274 W HA 0.390 5.051 4.660 0.000 0.000 0.340 274 W C -1.033 175.410 176.519 -0.126 0.000 1.139 274 W CA -0.837 56.425 57.345 -0.139 0.000 1.188 274 W CB 1.510 30.872 29.460 -0.163 0.000 1.426 274 W HN -0.316 nan 8.180 nan 0.000 0.531 275 T N 2.037 116.674 114.554 0.139 0.000 2.881 275 T HA 0.200 4.550 4.350 0.000 0.000 0.291 275 T C -0.940 173.798 174.700 0.063 0.000 0.990 275 T CA -0.575 61.562 62.100 0.061 0.000 0.976 275 T CB 1.514 70.397 68.868 0.026 0.000 0.970 275 T HN 0.082 nan 8.240 nan 0.000 0.438 276 D N 2.960 123.389 120.400 0.049 0.000 2.373 276 D HA 0.257 4.897 4.640 0.000 0.000 0.227 276 D C 0.063 176.400 176.300 0.063 0.000 1.091 276 D CA -0.411 53.615 54.000 0.043 0.000 0.840 276 D CB 1.523 42.342 40.800 0.030 0.000 1.060 276 D HN 0.301 nan 8.370 nan 0.000 0.502 277 R N 1.157 121.692 120.500 0.058 0.000 2.387 277 R HA 0.409 4.749 4.340 0.000 0.000 0.314 277 R C -0.981 175.360 176.300 0.068 0.000 0.958 277 R CA -0.514 55.631 56.100 0.075 0.000 0.846 277 R CB 1.183 31.520 30.300 0.062 0.000 1.147 277 R HN 0.242 nan 8.270 nan 0.000 0.447 278 S N 2.598 118.356 115.700 0.097 0.000 2.669 278 S HA 0.306 4.776 4.470 0.000 0.000 0.315 278 S C -1.197 173.456 174.600 0.088 0.000 1.106 278 S CA -0.431 57.808 58.200 0.065 0.000 1.107 278 S CB 1.284 64.510 63.200 0.043 0.000 0.990 278 S HN 0.585 nan 8.310 nan 0.000 0.471 279 S N 3.352 119.087 115.700 0.058 0.000 2.537 279 S HA 0.672 5.143 4.470 0.000 0.000 0.301 279 S C -0.989 173.628 174.600 0.028 0.000 1.092 279 S CA -0.509 57.734 58.200 0.073 0.000 1.048 279 S CB 1.369 64.609 63.200 0.067 0.000 1.053 279 S HN 0.842 nan 8.310 nan 0.000 0.501 280 E N 1.783 122.011 120.200 0.047 0.000 2.321 280 E HA 0.364 4.714 4.350 0.000 0.000 0.278 280 E C -1.236 175.335 176.600 -0.049 0.000 0.902 280 E CA -0.685 55.681 56.400 -0.058 0.000 0.758 280 E CB 1.415 31.031 29.700 -0.139 0.000 1.213 280 E HN 0.637 nan 8.360 nan 0.000 0.426 281 R N 3.582 123.998 120.500 -0.141 0.000 2.312 281 R HA 0.384 4.724 4.340 0.000 0.000 0.311 281 R C -1.500 174.665 176.300 -0.226 0.000 1.004 281 R CA -0.137 55.922 56.100 -0.068 0.000 0.902 281 R CB 0.628 30.909 30.300 -0.032 0.000 1.073 281 R HN 0.449 nan 8.270 nan 0.000 0.457 282 Y N 2.029 122.325 120.300 -0.006 0.000 2.509 282 Y HA 0.349 4.899 4.550 0.000 0.000 0.341 282 Y C -0.128 175.748 175.900 -0.040 0.000 1.038 282 Y CA -0.764 57.318 58.100 -0.030 0.000 1.089 282 Y CB 1.962 40.395 38.460 -0.044 0.000 1.241 282 Y HN 0.396 nan 8.280 nan 0.000 0.468 283 K N 3.215 123.668 120.400 0.089 0.000 2.274 283 K HA 0.573 4.894 4.320 0.000 0.000 0.262 283 K C -1.560 175.019 176.600 -0.036 0.000 0.961 283 K CA -0.358 55.943 56.287 0.024 0.000 0.833 283 K CB 0.717 33.219 32.500 0.002 0.000 1.102 283 K HN 0.685 nan 8.250 nan 0.000 0.436 284 I N 3.475 124.001 120.570 -0.073 0.000 2.321 284 I HA 0.126 4.296 4.170 0.000 0.000 0.291 284 I C -0.410 175.588 176.117 -0.198 0.000 0.998 284 I CA -0.532 60.642 61.300 -0.211 0.000 1.227 284 I CB 1.376 39.153 38.000 -0.372 0.000 1.368 284 I HN 0.556 nan 8.210 nan 0.000 0.466 285 D N 6.083 126.362 120.400 -0.202 0.000 2.441 285 D HA 0.139 4.779 4.640 0.000 0.000 0.231 285 D C 0.271 176.432 176.300 -0.232 0.000 1.073 285 D CA -0.440 53.477 54.000 -0.139 0.000 0.850 285 D CB 0.878 41.609 40.800 -0.116 0.000 1.062 285 D HN 0.404 nan 8.370 nan 0.000 0.524 286 W N 2.434 123.735 121.300 0.001 0.000 2.595 286 W HA 0.047 4.707 4.660 0.000 0.000 0.257 286 W C 1.941 178.393 176.519 -0.112 0.000 1.267 286 W CA 0.017 57.363 57.345 0.002 0.000 1.300 286 W CB 0.388 29.904 29.460 0.093 0.000 1.120 286 W HN 0.487 nan 8.180 nan 0.000 0.618 287 E N 0.248 120.495 120.200 0.078 0.000 2.075 287 E HA -0.067 4.283 4.350 0.000 0.000 0.190 287 E C 1.785 178.333 176.600 -0.087 0.000 0.969 287 E CA 0.763 57.171 56.400 0.014 0.000 0.815 287 E CB -0.074 29.645 29.700 0.032 0.000 0.776 287 E HN 0.177 nan 8.360 nan 0.000 0.457 288 K N 0.784 121.102 120.400 -0.137 0.000 2.432 288 K HA 0.003 4.323 4.320 0.000 0.000 0.196 288 K C -0.341 176.069 176.600 -0.318 0.000 1.038 288 K CA 0.286 56.473 56.287 -0.166 0.000 0.986 288 K CB 0.202 32.625 32.500 -0.129 0.000 0.782 288 K HN 0.049 nan 8.250 nan 0.000 0.485 289 E N 1.528 121.375 120.200 -0.588 0.000 2.240 289 E HA -0.212 4.138 4.350 0.000 0.000 0.194 289 E C -1.062 174.882 176.600 -1.095 0.000 1.385 289 E CA 0.704 56.304 56.400 -1.334 0.000 0.686 289 E CB -1.351 27.897 29.700 -0.752 0.000 1.125 289 E HN 0.561 nan 8.360 nan 0.000 0.359 290 E N -0.147 119.571 120.200 -0.804 0.000 2.390 290 E HA 0.670 5.020 4.350 0.000 0.000 0.277 290 E C -0.657 175.817 176.600 -0.211 0.000 0.939 290 E CA -1.017 55.254 56.400 -0.216 0.000 0.769 290 E CB 1.676 31.324 29.700 -0.088 0.000 1.251 290 E HN 0.036 nan 8.360 nan 0.000 0.450 291 M N 1.773 121.113 119.600 -0.434 0.000 2.456 291 M HA 0.470 4.950 4.480 0.000 0.000 0.324 291 M C -0.954 175.276 176.300 -0.116 0.000 1.124 291 M CA -0.435 54.607 55.300 -0.430 0.000 0.959 291 M CB 2.424 34.472 32.600 -0.920 0.000 1.692 291 M HN 0.904 nan 8.290 nan 0.000 0.444 292 T N -0.540 114.013 114.554 -0.002 0.000 2.841 292 T HA 0.775 5.125 4.350 0.000 0.000 0.296 292 T C -1.114 173.613 174.700 0.045 0.000 1.166 292 T CA -0.950 61.180 62.100 0.049 0.000 1.007 292 T CB 1.960 70.833 68.868 0.008 0.000 1.253 292 T HN 0.767 nan 8.240 nan 0.000 0.511 293 N N 0.000 118.681 118.700 -0.032 0.000 1.763 293 N HA 0.000 4.740 4.740 0.000 0.000 0.220 293 N CA 0.000 52.931 53.050 -0.199 0.000 0.885 293 N CB 0.000 38.216 38.487 -0.452 0.000 1.341 293 N HN 0.000 nan 8.380 nan 0.000 0.667