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_A DATA FIRST_RESID 1 DATA SEQUENCE ADSDINIKTG TTDIGSNTTV KTGDLVTYDK ENGMHKKVFY SFIDDKNHNK DATA SEQUENCE KLLVIRTKGT IAGQYRVYSE EGANKSGLAW PSAFKVQLQL PDNEVAQISD DATA SEQUENCE YYPRNSIDTK EYFSTLTYGF NGNVTGDDTG KIGGLIGANV SIGHTLKYVQ DATA SEQUENCE PDFKTILESP TDKKVGWKVI FNNMVNQNWG PYDRDSWNPV YGNQLFMKTR DATA SEQUENCE NGSMKAADNF LDPNKASSLL SSGFSPDFAT VITMDRKASK QQTNIDVIYE DATA SEQUENCE RVRDDYQLHW TSTNWKGTNT KDKWTDRSSE RYKIDWEKEE MTN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.039 52.037 0.004 0.000 0.836 1 A CB 0.000 19.002 19.000 0.004 0.000 0.831 2 D N 1.216 121.616 120.400 0.000 0.000 2.149 2 D HA -0.201 4.439 4.640 0.001 0.000 0.194 2 D C 2.280 178.580 176.300 0.001 0.000 1.001 2 D CA 2.362 56.362 54.000 0.000 0.000 0.849 2 D CB -0.186 40.613 40.800 -0.002 0.000 0.939 2 D HN 0.783 nan 8.370 nan 0.000 0.449 3 S N 0.270 115.970 115.700 0.001 0.000 2.419 3 S HA -0.150 4.321 4.470 0.001 0.000 0.233 3 S C 1.412 176.013 174.600 0.003 0.000 1.016 3 S CA 0.967 59.168 58.200 0.002 0.000 0.974 3 S CB -0.100 63.101 63.200 0.001 0.000 0.786 3 S HN 0.135 nan 8.310 nan 0.000 0.492 4 D N 1.990 122.392 120.400 0.004 0.000 2.312 4 D HA 0.051 4.691 4.640 0.001 0.000 0.211 4 D C 1.464 177.767 176.300 0.005 0.000 0.964 4 D CA 1.104 55.106 54.000 0.005 0.000 0.877 4 D CB -0.079 40.725 40.800 0.006 0.000 0.924 4 D HN 0.753 nan 8.370 nan 0.000 0.515 5 I N -2.549 118.024 120.570 0.005 0.000 3.762 5 I HA 0.243 4.414 4.170 0.001 0.000 0.333 5 I C -0.715 175.404 176.117 0.004 0.000 1.566 5 I CA -0.469 60.834 61.300 0.005 0.000 1.129 5 I CB -0.385 37.618 38.000 0.005 0.000 1.218 5 I HN -0.297 nan 8.210 nan 0.000 0.456 6 N N 1.304 120.006 118.700 0.003 0.000 2.741 6 N HA -0.163 4.578 4.740 0.001 0.000 0.250 6 N C -0.487 175.025 175.510 0.003 0.000 1.115 6 N CA 0.821 53.873 53.050 0.003 0.000 0.724 6 N CB -1.360 37.129 38.487 0.003 0.000 1.090 6 N HN 0.563 nan 8.380 nan 0.000 0.558 7 I N 0.276 120.848 120.570 0.003 0.000 2.493 7 I HA 0.159 4.330 4.170 0.001 0.000 0.298 7 I C 0.768 176.886 176.117 0.001 0.000 0.998 7 I CA -0.946 60.355 61.300 0.002 0.000 1.137 7 I CB 1.613 39.614 38.000 0.003 0.000 1.310 7 I HN 0.025 nan 8.210 nan 0.000 0.445 8 K N 4.343 124.744 120.400 0.001 0.000 2.453 8 K HA 0.048 4.369 4.320 0.001 0.000 0.280 8 K C -0.312 176.287 176.600 -0.002 0.000 1.045 8 K CA -0.061 56.226 56.287 -0.000 0.000 1.059 8 K CB 0.347 32.847 32.500 0.000 0.000 0.901 8 K HN 0.608 nan 8.250 nan 0.000 0.475 9 T N 3.359 117.911 114.554 -0.003 0.000 2.891 9 T HA 0.060 4.410 4.350 0.001 0.000 0.296 9 T C 1.205 175.901 174.700 -0.007 0.000 1.025 9 T CA 0.940 63.037 62.100 -0.005 0.000 1.149 9 T CB 0.374 69.238 68.868 -0.005 0.000 1.007 9 T HN 0.901 nan 8.240 nan 0.000 0.528 10 G N 2.929 111.723 108.800 -0.010 0.000 2.179 10 G HA2 -0.348 3.613 3.960 0.001 0.000 0.260 10 G HA3 -0.348 3.613 3.960 0.001 0.000 0.260 10 G C 1.150 176.044 174.900 -0.010 0.000 0.977 10 G CA 0.586 45.679 45.100 -0.012 0.000 0.641 10 G HN 0.753 nan 8.290 nan 0.000 0.533 11 T N 0.892 115.443 114.554 -0.006 0.000 2.759 11 T HA -0.100 4.250 4.350 0.001 0.000 0.269 11 T C 2.516 177.214 174.700 -0.003 0.000 1.042 11 T CA 2.772 64.871 62.100 -0.003 0.000 1.140 11 T CB -0.402 68.466 68.868 0.000 0.000 0.864 11 T HN 1.143 nan 8.240 nan 0.000 0.455 12 T N -0.693 113.857 114.554 -0.005 0.000 3.122 12 T HA 0.128 4.479 4.350 0.001 0.000 0.250 12 T C 0.164 174.852 174.700 -0.020 0.000 1.067 12 T CA -0.435 61.662 62.100 -0.005 0.000 0.966 12 T CB -0.025 68.844 68.868 0.001 0.000 1.002 12 T HN 0.086 nan 8.240 nan 0.000 0.542 13 D N 1.443 121.827 120.400 -0.027 0.000 2.339 13 D HA 0.389 5.030 4.640 0.001 0.000 0.245 13 D C 0.243 176.506 176.300 -0.063 0.000 1.115 13 D CA -0.354 53.618 54.000 -0.046 0.000 0.917 13 D CB 1.241 42.017 40.800 -0.040 0.000 1.192 13 D HN 0.333 nan 8.370 nan 0.000 0.428 14 I N -0.224 120.283 120.570 -0.105 0.000 2.577 14 I HA 0.392 4.563 4.170 0.001 0.000 0.300 14 I C 1.452 177.523 176.117 -0.076 0.000 0.990 14 I CA -0.042 61.175 61.300 -0.139 0.000 1.283 14 I CB 1.573 39.389 38.000 -0.308 0.000 1.411 14 I HN 0.643 nan 8.210 nan 0.000 0.515 15 G N 2.912 111.685 108.800 -0.045 0.000 2.255 15 G HA2 -0.219 3.742 3.960 0.001 0.000 0.196 15 G HA3 -0.219 3.742 3.960 0.001 0.000 0.196 15 G C 0.221 175.124 174.900 0.005 0.000 0.998 15 G CA -0.001 45.094 45.100 -0.009 0.000 0.656 15 G HN 0.770 nan 8.290 nan 0.000 0.490 16 S N 0.068 115.769 115.700 0.001 0.000 2.585 16 S HA 0.432 4.903 4.470 0.001 0.000 0.273 16 S C 0.809 175.418 174.600 0.015 0.000 1.339 16 S CA 0.799 59.003 58.200 0.007 0.000 1.028 16 S CB 1.145 64.347 63.200 0.004 0.000 0.906 16 S HN 1.239 nan 8.310 nan 0.000 0.528 17 N N 0.479 119.188 118.700 0.016 0.000 2.716 17 N HA -0.169 4.572 4.740 0.001 0.000 0.250 17 N C -1.155 174.370 175.510 0.026 0.000 1.033 17 N CA 0.961 54.022 53.050 0.019 0.000 0.727 17 N CB -1.057 37.441 38.487 0.018 0.000 0.950 17 N HN 0.803 nan 8.380 nan 0.000 0.541 18 T N 0.395 114.966 114.554 0.029 0.000 2.916 18 T HA 0.242 4.592 4.350 0.001 0.000 0.298 18 T C -0.395 174.330 174.700 0.041 0.000 1.031 18 T CA -0.350 61.774 62.100 0.040 0.000 0.993 18 T CB 1.878 70.775 68.868 0.048 0.000 1.045 18 T HN -0.013 nan 8.240 nan 0.000 0.454 19 T N 2.802 117.382 114.554 0.044 0.000 2.728 19 T HA 0.412 4.763 4.350 0.001 0.000 0.296 19 T C 0.197 174.932 174.700 0.059 0.000 0.940 19 T CA -0.377 61.748 62.100 0.042 0.000 1.013 19 T CB 0.341 69.230 68.868 0.033 0.000 0.912 19 T HN 0.331 nan 8.240 nan 0.000 0.484 20 V N 5.654 125.604 119.914 0.059 0.000 2.432 20 V HA 0.337 4.458 4.120 0.001 0.000 0.275 20 V C 0.275 176.413 176.094 0.073 0.000 1.043 20 V CA -0.769 61.579 62.300 0.079 0.000 0.925 20 V CB 1.040 32.903 31.823 0.066 0.000 0.985 20 V HN 0.606 nan 8.190 nan 0.000 0.466 21 K N 3.846 124.318 120.400 0.120 0.000 2.240 21 K HA 0.537 4.858 4.320 0.001 0.000 0.271 21 K C 0.165 176.821 176.600 0.092 0.000 1.018 21 K CA -0.226 56.125 56.287 0.105 0.000 0.874 21 K CB 1.773 34.344 32.500 0.117 0.000 1.098 21 K HN 0.931 nan 8.250 nan 0.000 0.458 22 T N -1.270 113.227 114.554 -0.096 0.000 2.940 22 T HA 0.890 5.241 4.350 0.001 0.000 0.288 22 T C 0.222 174.502 174.700 -0.701 0.000 1.045 22 T CA -0.987 60.850 62.100 -0.439 0.000 1.018 22 T CB 2.260 70.876 68.868 -0.420 0.000 1.151 22 T HN 0.505 nan 8.240 nan 0.000 0.529 23 G N -0.139 107.837 108.800 -1.373 0.000 2.632 23 G HA2 0.527 4.488 3.960 0.001 0.000 0.292 23 G HA3 0.527 4.488 3.960 0.001 0.000 0.292 23 G C -2.317 172.053 174.900 -0.883 0.000 1.465 23 G CA -0.667 43.761 45.100 -1.120 0.000 0.824 23 G HN 0.711 nan 8.290 nan 0.000 0.509 24 D N -0.094 120.135 120.400 -0.285 0.000 2.646 24 D HA 0.651 5.292 4.640 0.001 0.000 0.245 24 D C -0.979 175.360 176.300 0.065 0.000 1.099 24 D CA -0.300 53.670 54.000 -0.050 0.000 0.849 24 D CB 2.242 43.067 40.800 0.041 0.000 1.448 24 D HN 0.097 nan 8.370 nan 0.000 0.489 25 L N 2.835 124.122 121.223 0.106 0.000 2.441 25 L HA 0.428 4.769 4.340 0.001 0.000 0.270 25 L C -0.665 176.265 176.870 0.101 0.000 0.973 25 L CA -0.893 54.034 54.840 0.146 0.000 0.842 25 L CB 1.606 43.816 42.059 0.251 0.000 1.239 25 L HN 0.125 nan 8.230 nan 0.000 0.406 26 V N 2.318 122.276 119.914 0.074 0.000 2.555 26 V HA 0.788 4.908 4.120 0.001 0.000 0.302 26 V C -0.016 176.099 176.094 0.036 0.000 1.038 26 V CA -0.383 61.930 62.300 0.021 0.000 0.887 26 V CB 2.196 34.052 31.823 0.055 0.000 0.991 26 V HN 0.804 nan 8.190 nan 0.000 0.434 27 T N 4.069 118.619 114.554 -0.007 0.000 2.921 27 T HA 0.455 4.806 4.350 0.001 0.000 0.297 27 T C -1.567 173.174 174.700 0.069 0.000 1.013 27 T CA -0.379 61.733 62.100 0.019 0.000 0.990 27 T CB 1.221 70.064 68.868 -0.041 0.000 1.023 27 T HN 0.527 nan 8.240 nan 0.000 0.447 28 Y N 3.025 123.331 120.300 0.010 0.000 2.328 28 Y HA 0.481 5.032 4.550 0.001 0.000 0.337 28 Y C -0.614 175.298 175.900 0.019 0.000 0.966 28 Y CA -1.432 56.696 58.100 0.047 0.000 1.136 28 Y CB 1.043 39.560 38.460 0.096 0.000 1.170 28 Y HN 0.515 nan 8.280 nan 0.000 0.470 29 D N 6.091 126.113 120.400 -0.631 0.000 2.443 29 D HA 0.129 4.770 4.640 0.001 0.000 0.221 29 D C 0.734 176.582 176.300 -0.754 0.000 1.097 29 D CA -0.071 53.640 54.000 -0.483 0.000 0.865 29 D CB 1.047 41.687 40.800 -0.267 0.000 1.034 29 D HN 0.788 nan 8.370 nan 0.000 0.511 30 K N 3.048 123.115 120.400 -0.555 0.000 2.057 30 K HA -0.166 4.154 4.320 0.001 0.000 0.207 30 K C 1.534 178.048 176.600 -0.143 0.000 1.049 30 K CA 0.959 57.071 56.287 -0.293 0.000 0.931 30 K CB 0.161 32.682 32.500 0.035 0.000 0.714 30 K HN 0.495 nan 8.250 nan 0.000 0.440 31 E N 0.184 120.316 120.200 -0.113 0.000 2.118 31 E HA -0.193 4.158 4.350 0.001 0.000 0.195 31 E C 0.995 177.554 176.600 -0.068 0.000 0.992 31 E CA 1.151 57.511 56.400 -0.068 0.000 0.804 31 E CB 0.116 29.783 29.700 -0.055 0.000 0.741 31 E HN 0.319 nan 8.360 nan 0.000 0.458 32 N N -0.474 118.170 118.700 -0.095 0.000 2.236 32 N HA 0.056 4.797 4.740 0.001 0.000 0.196 32 N C 0.156 175.649 175.510 -0.028 0.000 1.114 32 N CA 0.809 53.829 53.050 -0.050 0.000 0.859 32 N CB 1.177 39.648 38.487 -0.027 0.000 0.982 32 N HN 0.241 nan 8.380 nan 0.000 0.493 33 G N 1.835 110.589 108.800 -0.077 0.000 2.359 33 G HA2 -0.275 3.685 3.960 0.001 0.000 0.298 33 G HA3 -0.275 3.685 3.960 0.001 0.000 0.298 33 G C -0.259 174.690 174.900 0.082 0.000 1.030 33 G CA 0.187 45.302 45.100 0.026 0.000 1.149 33 G HN 0.230 nan 8.290 nan 0.000 0.512 34 M N 0.846 120.413 119.600 -0.055 0.000 2.165 34 M HA 0.252 4.733 4.480 0.001 0.000 0.283 34 M C -0.197 176.197 176.300 0.157 0.000 0.978 34 M CA -0.679 54.685 55.300 0.107 0.000 0.948 34 M CB 2.107 34.769 32.600 0.103 0.000 1.599 34 M HN 0.409 nan 8.290 nan 0.000 0.450 35 H N 4.743 123.969 119.070 0.261 0.000 2.705 35 H HA 0.351 4.908 4.556 0.001 0.000 0.291 35 H C -1.200 174.202 175.328 0.123 0.000 1.085 35 H CA -0.147 56.075 56.048 0.289 0.000 1.357 35 H CB 0.813 30.702 29.762 0.211 0.000 1.419 35 H HN 0.617 nan 8.280 nan 0.000 0.462 36 K N 5.197 125.429 120.400 -0.281 0.000 2.307 36 K HA 0.260 4.581 4.320 0.001 0.000 0.263 36 K C -0.420 175.964 176.600 -0.360 0.000 0.973 36 K CA -0.960 55.071 56.287 -0.426 0.000 0.846 36 K CB 2.024 34.152 32.500 -0.619 0.000 1.100 36 K HN 0.377 nan 8.250 nan 0.000 0.438 37 K N 3.122 123.381 120.400 -0.235 0.000 2.443 37 K HA 0.355 4.676 4.320 0.001 0.000 0.252 37 K C -1.517 175.078 176.600 -0.008 0.000 0.933 37 K CA -0.694 55.517 56.287 -0.127 0.000 0.792 37 K CB 2.033 34.447 32.500 -0.144 0.000 1.185 37 K HN 0.380 nan 8.250 nan 0.000 0.425 38 V N 5.345 125.267 119.914 0.014 0.000 2.448 38 V HA 0.461 4.582 4.120 0.001 0.000 0.295 38 V C -0.844 175.306 176.094 0.093 0.000 1.025 38 V CA -0.875 61.432 62.300 0.012 0.000 0.859 38 V CB 1.217 32.940 31.823 -0.167 0.000 0.988 38 V HN 0.672 nan 8.190 nan 0.000 0.431 39 F N 7.893 127.821 119.950 -0.036 0.000 2.427 39 F HA 0.721 5.249 4.527 0.001 0.000 0.348 39 F C -0.571 175.198 175.800 -0.051 0.000 1.125 39 F CA -0.798 57.151 58.000 -0.085 0.000 0.989 39 F CB 0.878 39.823 39.000 -0.092 0.000 1.165 39 F HN 0.582 nan 8.300 nan 0.000 0.442 40 Y N 1.852 121.779 120.300 -0.621 0.000 2.587 40 Y HA 0.867 5.418 4.550 0.001 0.000 0.337 40 Y C -1.157 174.406 175.900 -0.563 0.000 1.065 40 Y CA -1.555 56.254 58.100 -0.485 0.000 1.126 40 Y CB 1.709 39.917 38.460 -0.420 0.000 1.279 40 Y HN 0.376 nan 8.280 nan 0.000 0.489 41 S N 1.717 117.312 115.700 -0.175 0.000 2.689 41 S HA 0.432 4.902 4.470 0.001 0.000 0.274 41 S C -1.642 172.918 174.600 -0.067 0.000 1.176 41 S CA -0.651 57.483 58.200 -0.110 0.000 1.014 41 S CB 0.287 63.451 63.200 -0.059 0.000 1.071 41 S HN 0.533 nan 8.310 nan 0.000 0.478 42 F N 2.647 122.645 119.950 0.081 0.000 2.411 42 F HA 0.535 5.063 4.527 0.001 0.000 0.350 42 F C 0.327 176.183 175.800 0.093 0.000 1.114 42 F CA -0.525 57.529 58.000 0.090 0.000 1.135 42 F CB 0.689 39.731 39.000 0.071 0.000 1.120 42 F HN 0.390 nan 8.300 nan 0.000 0.495 43 I N 3.336 124.069 120.570 0.272 0.000 2.466 43 I HA 0.151 4.322 4.170 0.001 0.000 0.279 43 I C -0.799 175.450 176.117 0.220 0.000 1.033 43 I CA -0.443 60.971 61.300 0.190 0.000 1.123 43 I CB 1.235 39.302 38.000 0.113 0.000 1.237 43 I HN 0.403 nan 8.210 nan 0.000 0.460 44 D N 5.493 126.016 120.400 0.204 0.000 2.557 44 D HA 0.055 4.695 4.640 0.001 0.000 0.236 44 D C -0.305 176.076 176.300 0.135 0.000 1.154 44 D CA -0.273 53.840 54.000 0.188 0.000 0.985 44 D CB 0.359 41.266 40.800 0.179 0.000 1.010 44 D HN 0.289 nan 8.370 nan 0.000 0.516 45 D N 2.135 122.617 120.400 0.137 0.000 2.338 45 D HA 0.016 4.657 4.640 0.001 0.000 0.255 45 D C 0.962 177.335 176.300 0.121 0.000 1.237 45 D CA -0.262 53.803 54.000 0.108 0.000 0.883 45 D CB 0.967 41.814 40.800 0.079 0.000 1.087 45 D HN 0.022 nan 8.370 nan 0.000 0.485 46 K N 2.810 123.261 120.400 0.084 0.000 2.442 46 K HA -0.060 4.261 4.320 0.001 0.000 0.198 46 K C 0.728 177.369 176.600 0.067 0.000 1.044 46 K CA 0.437 56.765 56.287 0.068 0.000 0.948 46 K CB 0.037 32.566 32.500 0.047 0.000 0.762 46 K HN 0.447 nan 8.250 nan 0.000 0.472 47 N N 0.501 119.250 118.700 0.081 0.000 2.322 47 N HA -0.061 4.680 4.740 0.001 0.000 0.194 47 N C -0.303 175.285 175.510 0.130 0.000 1.126 47 N CA 0.155 53.252 53.050 0.078 0.000 0.845 47 N CB 0.131 38.654 38.487 0.059 0.000 0.976 47 N HN 0.228 nan 8.380 nan 0.000 0.475 48 H N 1.007 120.086 119.070 0.016 0.000 2.472 48 H HA 0.214 4.771 4.556 0.001 0.000 0.338 48 H C 1.175 176.508 175.328 0.007 0.000 1.133 48 H CA -0.749 55.308 56.048 0.014 0.000 1.216 48 H CB 0.878 30.654 29.762 0.023 0.000 1.497 48 H HN -0.018 nan 8.280 nan 0.000 0.500 49 N N 3.046 121.531 118.700 -0.359 0.000 2.550 49 N HA -0.058 4.683 4.740 0.001 0.000 0.186 49 N C -0.563 174.794 175.510 -0.256 0.000 1.110 49 N CA 0.654 53.551 53.050 -0.255 0.000 0.912 49 N CB 0.282 38.640 38.487 -0.215 0.000 0.968 49 N HN 0.464 nan 8.380 nan 0.000 0.448 50 K N -0.547 119.652 120.400 -0.335 0.000 2.533 50 K HA 0.325 4.646 4.320 0.001 0.000 0.272 50 K C -0.786 175.816 176.600 0.003 0.000 0.985 50 K CA -0.798 55.388 56.287 -0.168 0.000 0.876 50 K CB 2.311 34.696 32.500 -0.191 0.000 1.452 50 K HN -0.144 nan 8.250 nan 0.000 0.439 51 K N 1.113 121.505 120.400 -0.013 0.000 2.219 51 K HA 0.306 4.627 4.320 0.001 0.000 0.258 51 K C -0.682 176.039 176.600 0.202 0.000 1.008 51 K CA -0.473 55.887 56.287 0.122 0.000 0.928 51 K CB 0.450 33.006 32.500 0.095 0.000 0.983 51 K HN 0.184 nan 8.250 nan 0.000 0.484 52 L N 3.212 124.653 121.223 0.363 0.000 2.401 52 L HA 0.507 4.848 4.340 0.001 0.000 0.266 52 L C -1.736 175.344 176.870 0.350 0.000 0.991 52 L CA -0.925 54.116 54.840 0.334 0.000 0.818 52 L CB 1.825 44.019 42.059 0.224 0.000 1.321 52 L HN 0.504 nan 8.230 nan 0.000 0.413 53 L N 4.494 125.856 121.223 0.233 0.000 2.436 53 L HA 0.640 4.981 4.340 0.001 0.000 0.268 53 L C -1.393 175.443 176.870 -0.057 0.000 0.974 53 L CA -0.359 54.409 54.840 -0.120 0.000 0.826 53 L CB 2.093 43.889 42.059 -0.438 0.000 1.291 53 L HN 0.271 nan 8.230 nan 0.000 0.406 54 V N 6.520 126.379 119.914 -0.091 0.000 2.384 54 V HA 0.496 4.617 4.120 0.001 0.000 0.287 54 V C 0.013 176.100 176.094 -0.011 0.000 1.020 54 V CA -0.341 61.961 62.300 0.003 0.000 0.850 54 V CB 1.422 33.272 31.823 0.045 0.000 0.987 54 V HN 0.602 nan 8.190 nan 0.000 0.436 55 I N 5.746 126.337 120.570 0.035 0.000 2.355 55 I HA 0.486 4.657 4.170 0.001 0.000 0.288 55 I C 0.218 176.400 176.117 0.107 0.000 0.999 55 I CA -0.424 60.897 61.300 0.036 0.000 1.163 55 I CB 1.164 39.166 38.000 0.004 0.000 1.316 55 I HN 0.454 nan 8.210 nan 0.000 0.454 56 R N 4.165 124.743 120.500 0.130 0.000 2.265 56 R HA 0.364 4.705 4.340 0.001 0.000 0.328 56 R C -0.366 175.987 176.300 0.089 0.000 0.969 56 R CA -0.543 55.631 56.100 0.124 0.000 0.832 56 R CB 1.619 32.021 30.300 0.169 0.000 1.139 56 R HN 0.579 nan 8.270 nan 0.000 0.457 57 T N 0.737 115.326 114.554 0.059 0.000 2.738 57 T HA 0.410 4.760 4.350 0.001 0.000 0.298 57 T C 0.113 174.784 174.700 -0.048 0.000 0.962 57 T CA -0.715 61.443 62.100 0.096 0.000 0.972 57 T CB 1.403 70.403 68.868 0.220 0.000 0.928 57 T HN 0.429 nan 8.240 nan 0.000 0.474 58 K N 1.929 122.327 120.400 -0.003 0.000 1.761 58 K HA 0.844 5.164 4.320 0.001 0.000 0.275 58 K C 0.822 177.404 176.600 -0.030 0.000 0.950 58 K CA -0.750 55.460 56.287 -0.128 0.000 0.951 58 K CB 0.256 32.676 32.500 -0.133 0.000 2.864 58 K HN 0.871 nan 8.250 nan 0.000 1.032 59 G N 0.341 109.110 108.800 -0.052 0.000 2.542 59 G HA2 -0.181 3.780 3.960 0.001 0.000 0.235 59 G HA3 -0.181 3.780 3.960 0.001 0.000 0.235 59 G C -0.567 174.349 174.900 0.027 0.000 1.286 59 G CA -0.054 45.085 45.100 0.065 0.000 0.904 59 G HN 0.827 nan 8.290 nan 0.000 0.577 60 T N -1.654 112.986 114.554 0.143 0.000 3.012 60 T HA 0.593 4.943 4.350 0.001 0.000 0.330 60 T C -0.806 173.987 174.700 0.155 0.000 1.321 60 T CA -0.179 61.930 62.100 0.015 0.000 1.067 60 T CB 1.174 70.003 68.868 -0.065 0.000 1.235 60 T HN 1.150 nan 8.240 nan 0.000 0.479 61 I N 3.790 124.435 120.570 0.124 0.000 2.312 61 I HA 0.561 4.732 4.170 0.001 0.000 0.290 61 I C 1.185 177.465 176.117 0.271 0.000 1.008 61 I CA -0.952 60.513 61.300 0.275 0.000 1.226 61 I CB 1.224 39.484 38.000 0.434 0.000 1.371 61 I HN 0.945 nan 8.210 nan 0.000 0.468 62 A N 4.705 127.679 122.820 0.256 0.000 2.520 62 A HA 0.317 4.637 4.320 0.001 0.000 0.235 62 A C 1.413 179.197 177.584 0.333 0.000 1.065 62 A CA 0.509 52.685 52.037 0.231 0.000 0.764 62 A CB 0.180 19.293 19.000 0.188 0.000 1.002 62 A HN 0.961 nan 8.150 nan 0.000 0.502 63 G N -0.687 108.301 108.800 0.313 0.000 2.404 63 G HA2 0.100 4.061 3.960 0.001 0.000 0.214 63 G HA3 0.100 4.061 3.960 0.001 0.000 0.214 63 G C 0.507 175.563 174.900 0.260 0.000 1.189 63 G CA 0.730 46.064 45.100 0.390 0.000 0.789 63 G HN 1.007 nan 8.290 nan 0.000 0.533 64 Q N -1.630 118.291 119.800 0.202 0.000 2.481 64 Q HA -0.221 4.120 4.340 0.001 0.000 0.283 64 Q C -0.767 175.319 176.000 0.143 0.000 1.292 64 Q CA 0.108 55.991 55.803 0.134 0.000 0.819 64 Q CB -2.084 26.698 28.738 0.074 0.000 1.202 64 Q HN 0.661 nan 8.270 nan 0.000 0.446 65 Y N 1.144 121.470 120.300 0.043 0.000 2.584 65 Y HA 0.344 4.895 4.550 0.001 0.000 0.351 65 Y C 0.145 176.019 175.900 -0.044 0.000 1.030 65 Y CA 0.274 58.375 58.100 0.001 0.000 1.332 65 Y CB 0.408 38.850 38.460 -0.029 0.000 1.148 65 Y HN 0.099 nan 8.280 nan 0.000 0.528 66 R N 3.476 123.820 120.500 -0.260 0.000 2.692 66 R HA 0.403 4.744 4.340 0.001 0.000 0.269 66 R C -1.681 174.461 176.300 -0.263 0.000 1.030 66 R CA -1.206 54.754 56.100 -0.233 0.000 0.882 66 R CB 1.857 32.112 30.300 -0.074 0.000 1.250 66 R HN 0.368 nan 8.270 nan 0.000 0.465 67 V N 3.928 123.695 119.914 -0.245 0.000 2.415 67 V HA 0.019 4.140 4.120 0.001 0.000 0.267 67 V C 0.451 176.486 176.094 -0.098 0.000 1.042 67 V CA 0.300 62.459 62.300 -0.236 0.000 1.000 67 V CB 0.036 31.784 31.823 -0.126 0.000 1.015 67 V HN 0.826 nan 8.190 nan 0.000 0.478 68 Y N 3.116 123.338 120.300 -0.129 0.000 2.524 68 Y HA 0.397 4.947 4.550 0.001 0.000 0.270 68 Y C 1.018 176.899 175.900 -0.032 0.000 1.094 68 Y CA 0.083 58.122 58.100 -0.102 0.000 1.276 68 Y CB 0.009 38.365 38.460 -0.173 0.000 1.130 68 Y HN 0.566 nan 8.280 nan 0.000 0.536 69 S N -0.080 115.110 115.700 -0.850 0.000 2.667 69 S HA 0.646 5.117 4.470 0.001 0.000 0.292 69 S C -1.034 173.407 174.600 -0.265 0.000 1.126 69 S CA -0.673 57.246 58.200 -0.468 0.000 0.881 69 S CB 2.795 65.697 63.200 -0.496 0.000 1.132 69 S HN 0.390 nan 8.310 nan 0.000 0.492 70 E N 0.187 120.321 120.200 -0.111 0.000 2.539 70 E HA 0.220 4.570 4.350 0.001 0.000 0.332 70 E C -1.820 174.781 176.600 0.002 0.000 0.910 70 E CA -0.099 56.282 56.400 -0.030 0.000 0.785 70 E CB 1.075 30.770 29.700 -0.009 0.000 1.406 70 E HN 0.636 nan 8.360 nan 0.000 0.391 71 E N 2.504 122.719 120.200 0.026 0.000 2.464 71 E HA 0.428 4.779 4.350 0.001 0.000 0.260 71 E C 0.016 176.645 176.600 0.049 0.000 1.318 71 E CA 0.462 56.884 56.400 0.037 0.000 1.571 71 E CB 1.195 30.922 29.700 0.045 0.000 1.525 71 E HN 0.728 nan 8.360 nan 0.000 0.449 72 G N 0.198 109.023 108.800 0.042 0.000 2.629 72 G HA2 -0.009 3.952 3.960 0.001 0.000 0.686 72 G HA3 -0.009 3.952 3.960 0.001 0.000 0.686 72 G C 0.682 175.616 174.900 0.058 0.000 1.232 72 G CA -0.533 44.592 45.100 0.042 0.000 0.803 72 G HN 0.343 nan 8.290 nan 0.000 0.638 73 A N 0.074 122.918 122.820 0.040 0.000 2.194 73 A HA -0.073 4.248 4.320 0.001 0.000 0.220 73 A C 1.942 179.600 177.584 0.125 0.000 1.162 73 A CA 2.212 54.279 52.037 0.051 0.000 0.674 73 A CB -0.420 18.577 19.000 -0.004 0.000 0.789 73 A HN 0.752 nan 8.150 nan 0.000 0.470 74 N N -1.570 117.206 118.700 0.128 0.000 2.405 74 N HA 0.058 4.799 4.740 0.001 0.000 0.175 74 N C 0.189 175.902 175.510 0.338 0.000 1.051 74 N CA 0.338 53.521 53.050 0.221 0.000 0.899 74 N CB 0.222 38.803 38.487 0.157 0.000 1.000 74 N HN 0.296 nan 8.380 nan 0.000 0.451 75 K N 0.223 120.762 120.400 0.230 0.000 2.435 75 K HA 0.479 4.800 4.320 0.001 0.000 0.251 75 K C -1.441 175.240 176.600 0.136 0.000 0.954 75 K CA -0.475 55.941 56.287 0.214 0.000 0.820 75 K CB 2.574 35.179 32.500 0.174 0.000 1.292 75 K HN -0.175 nan 8.250 nan 0.000 0.436 76 S N -0.189 115.594 115.700 0.139 0.000 2.608 76 S HA 0.571 5.042 4.470 0.001 0.000 0.285 76 S C -1.648 173.087 174.600 0.225 0.000 1.108 76 S CA -0.626 57.654 58.200 0.134 0.000 0.858 76 S CB 1.381 64.698 63.200 0.194 0.000 1.077 76 S HN 0.763 nan 8.310 nan 0.000 0.450 77 G N 1.418 110.204 108.800 -0.023 0.000 2.482 77 G HA2 0.696 4.657 3.960 0.001 0.000 0.317 77 G HA3 0.696 4.657 3.960 0.001 0.000 0.317 77 G C -1.695 173.107 174.900 -0.162 0.000 1.241 77 G CA -0.600 44.489 45.100 -0.018 0.000 0.967 77 G HN 0.860 nan 8.290 nan 0.000 0.482 78 L N 1.809 123.050 121.223 0.029 0.000 2.362 78 L HA 0.857 5.197 4.340 0.001 0.000 0.275 78 L C 0.179 177.205 176.870 0.260 0.000 0.998 78 L CA -0.645 54.084 54.840 -0.185 0.000 0.820 78 L CB 1.806 43.348 42.059 -0.861 0.000 1.270 78 L HN 0.707 nan 8.230 nan 0.000 0.415 79 A N 5.804 128.721 122.820 0.162 0.000 2.290 79 A HA 0.778 5.099 4.320 0.001 0.000 0.310 79 A C -1.225 176.431 177.584 0.118 0.000 1.202 79 A CA -0.491 51.625 52.037 0.132 0.000 0.837 79 A CB 0.379 19.255 19.000 -0.206 0.000 1.139 79 A HN 0.816 nan 8.150 nan 0.000 0.509 80 W N 2.131 123.438 121.300 0.012 0.000 3.107 80 W HA 0.587 5.248 4.660 0.001 0.000 0.331 80 W C -3.365 173.200 176.519 0.078 0.000 1.204 80 W CA -2.841 54.529 57.345 0.042 0.000 1.184 80 W CB 1.143 30.624 29.460 0.034 0.000 1.421 80 W HN 0.424 nan 8.180 nan 0.000 0.544 81 P HA 0.067 nan 4.420 nan 0.000 0.280 81 P C 0.705 177.961 177.300 -0.072 0.000 1.300 81 P CA 0.106 63.129 63.100 -0.128 0.000 0.785 81 P CB 1.199 32.777 31.700 -0.203 0.000 0.874 82 S N 2.706 118.139 115.700 -0.445 0.000 2.535 82 S HA 0.471 4.942 4.470 0.001 0.000 0.214 82 S C 0.665 175.284 174.600 0.032 0.000 0.980 82 S CA -0.146 57.880 58.200 -0.290 0.000 0.907 82 S CB 0.080 62.886 63.200 -0.657 0.000 0.790 82 S HN 0.621 nan 8.310 nan 0.000 0.510 83 A N 0.424 123.158 122.820 -0.143 0.000 2.577 83 A HA 0.679 5.000 4.320 0.001 0.000 0.297 83 A C -1.659 175.765 177.584 -0.266 0.000 1.060 83 A CA -0.748 51.255 52.037 -0.056 0.000 0.697 83 A CB 0.611 19.614 19.000 0.006 0.000 1.281 83 A HN 0.255 nan 8.150 nan 0.000 0.402 84 F N 1.211 121.215 119.950 0.090 0.000 2.520 84 F HA 0.712 5.240 4.527 0.001 0.000 0.322 84 F C 0.452 176.309 175.800 0.095 0.000 1.103 84 F CA -0.245 57.806 58.000 0.084 0.000 0.926 84 F CB 2.606 41.634 39.000 0.047 0.000 1.154 84 F HN 0.507 nan 8.300 nan 0.000 0.453 85 K N 1.748 122.321 120.400 0.288 0.000 2.508 85 K HA 0.831 5.152 4.320 0.001 0.000 0.260 85 K C -1.803 174.914 176.600 0.195 0.000 0.949 85 K CA -1.044 55.377 56.287 0.223 0.000 0.834 85 K CB 3.279 35.867 32.500 0.147 0.000 1.365 85 K HN 0.330 nan 8.250 nan 0.000 0.437 86 V N 2.267 122.318 119.914 0.229 0.000 2.623 86 V HA 0.341 4.462 4.120 0.001 0.000 0.304 86 V C -1.215 175.055 176.094 0.293 0.000 1.054 86 V CA -0.779 61.651 62.300 0.216 0.000 0.882 86 V CB 1.890 33.877 31.823 0.274 0.000 1.002 86 V HN 0.731 nan 8.190 nan 0.000 0.424 87 Q N 3.891 123.851 119.800 0.267 0.000 2.359 87 Q HA 0.781 5.122 4.340 0.001 0.000 0.274 87 Q C -1.826 174.305 176.000 0.218 0.000 1.074 87 Q CA -0.763 55.157 55.803 0.195 0.000 0.810 87 Q CB 3.132 31.941 28.738 0.117 0.000 1.342 87 Q HN 0.567 nan 8.270 nan 0.000 0.427 88 L N 1.740 123.067 121.223 0.173 0.000 2.362 88 L HA 0.539 4.880 4.340 0.001 0.000 0.275 88 L C -0.856 176.080 176.870 0.110 0.000 0.998 88 L CA -0.297 54.645 54.840 0.170 0.000 0.820 88 L CB 2.072 44.250 42.059 0.199 0.000 1.270 88 L HN 0.529 nan 8.230 nan 0.000 0.415 89 Q N 2.912 122.778 119.800 0.109 0.000 2.271 89 Q HA 0.624 4.964 4.340 0.001 0.000 0.268 89 Q C -1.890 174.163 176.000 0.087 0.000 1.021 89 Q CA -0.523 55.328 55.803 0.081 0.000 0.802 89 Q CB 1.857 30.635 28.738 0.066 0.000 1.282 89 Q HN 0.599 nan 8.270 nan 0.000 0.431 90 L N 5.535 126.806 121.223 0.080 0.000 2.289 90 L HA 0.538 4.879 4.340 0.001 0.000 0.285 90 L C -2.114 174.796 176.870 0.067 0.000 1.049 90 L CA -2.077 52.814 54.840 0.085 0.000 0.804 90 L CB 1.289 43.405 42.059 0.094 0.000 1.195 90 L HN 0.546 nan 8.230 nan 0.000 0.428 91 P HA -0.037 nan 4.420 nan 0.000 0.266 91 P C 0.055 177.382 177.300 0.045 0.000 1.195 91 P CA 0.048 63.178 63.100 0.050 0.000 0.768 91 P CB 0.638 32.368 31.700 0.050 0.000 0.838 92 D N 2.016 122.436 120.400 0.034 0.000 2.271 92 D HA -0.203 4.438 4.640 0.001 0.000 0.207 92 D C 1.413 177.730 176.300 0.027 0.000 0.983 92 D CA 1.245 55.262 54.000 0.028 0.000 0.878 92 D CB -0.133 40.679 40.800 0.020 0.000 0.920 92 D HN 0.388 nan 8.370 nan 0.000 0.479 93 N N 0.166 118.884 118.700 0.030 0.000 2.463 93 N HA -0.100 4.640 4.740 0.001 0.000 0.181 93 N C -0.045 175.484 175.510 0.033 0.000 1.078 93 N CA 0.333 53.399 53.050 0.027 0.000 0.902 93 N CB -0.140 38.362 38.487 0.026 0.000 0.970 93 N HN 0.118 nan 8.380 nan 0.000 0.451 94 E N 1.081 121.308 120.200 0.045 0.000 2.392 94 E HA 0.003 4.354 4.350 0.001 0.000 0.264 94 E C 1.455 178.077 176.600 0.037 0.000 1.024 94 E CA -0.060 56.373 56.400 0.056 0.000 0.903 94 E CB 1.819 31.570 29.700 0.083 0.000 0.963 94 E HN 0.150 nan 8.360 nan 0.000 0.432 95 V N -0.090 119.838 119.914 0.023 0.000 2.878 95 V HA 0.160 4.280 4.120 0.001 0.000 0.250 95 V C 1.025 177.105 176.094 -0.024 0.000 1.075 95 V CA 0.617 62.911 62.300 -0.010 0.000 1.096 95 V CB -0.525 31.276 31.823 -0.036 0.000 0.724 95 V HN 0.543 nan 8.190 nan 0.000 0.467 96 A N 0.730 123.550 122.820 -0.001 0.000 2.466 96 A HA 0.480 4.801 4.320 0.001 0.000 0.238 96 A C 0.126 177.738 177.584 0.046 0.000 1.074 96 A CA 0.188 52.227 52.037 0.003 0.000 0.774 96 A CB 0.032 19.130 19.000 0.162 0.000 1.015 96 A HN 0.741 nan 8.150 nan 0.000 0.498 97 Q N 0.099 119.927 119.800 0.046 0.000 2.421 97 Q HA 0.512 4.852 4.340 0.001 0.000 0.280 97 Q C -1.186 174.874 176.000 0.100 0.000 1.085 97 Q CA -0.650 55.192 55.803 0.064 0.000 0.807 97 Q CB 2.342 31.100 28.738 0.034 0.000 1.405 97 Q HN 0.712 nan 8.270 nan 0.000 0.419 98 I N 1.187 121.824 120.570 0.113 0.000 2.471 98 I HA 0.002 4.173 4.170 0.001 0.000 0.286 98 I C 0.862 177.064 176.117 0.142 0.000 1.079 98 I CA 0.456 61.848 61.300 0.153 0.000 1.398 98 I CB 1.177 39.278 38.000 0.169 0.000 1.403 98 I HN 0.708 nan 8.210 nan 0.000 0.530 99 S N 3.673 119.444 115.700 0.117 0.000 2.564 99 S HA 0.117 4.588 4.470 0.001 0.000 0.231 99 S C 0.163 174.713 174.600 -0.083 0.000 1.067 99 S CA 0.179 58.408 58.200 0.049 0.000 0.908 99 S CB 0.296 63.526 63.200 0.050 0.000 0.809 99 S HN 0.781 nan 8.310 nan 0.000 0.491 100 D N -1.272 119.029 120.400 -0.164 0.000 2.665 100 D HA 0.480 5.121 4.640 0.001 0.000 0.287 100 D C -1.888 174.137 176.300 -0.459 0.000 1.266 100 D CA -0.330 53.319 54.000 -0.585 0.000 0.830 100 D CB 1.750 42.394 40.800 -0.260 0.000 1.356 100 D HN 0.301 nan 8.370 nan 0.000 0.437 101 Y N -1.326 119.106 120.300 0.219 0.000 2.662 101 Y HA 0.648 5.199 4.550 0.001 0.000 0.334 101 Y C -1.742 174.438 175.900 0.467 0.000 1.185 101 Y CA -1.229 57.085 58.100 0.356 0.000 1.074 101 Y CB 1.262 39.870 38.460 0.246 0.000 1.330 101 Y HN 0.358 nan 8.280 nan 0.000 0.458 102 Y N 2.235 122.901 120.300 0.609 0.000 2.521 102 Y HA 0.558 5.109 4.550 0.001 0.000 0.328 102 Y C -3.043 173.087 175.900 0.383 0.000 1.151 102 Y CA -2.075 56.284 58.100 0.430 0.000 1.054 102 Y CB 2.752 41.344 38.460 0.219 0.000 1.338 102 Y HN 0.516 nan 8.280 nan 0.000 0.453 103 P HA 0.374 nan 4.420 nan 0.000 0.274 103 P C -1.101 176.178 177.300 -0.034 0.000 1.256 103 P CA -0.110 62.557 63.100 -0.721 0.000 0.795 103 P CB 1.641 33.073 31.700 -0.447 0.000 1.038 104 R N -0.224 120.186 120.500 -0.149 0.000 3.029 104 R HA 0.439 4.780 4.340 0.001 0.000 0.239 104 R C -0.035 176.273 176.300 0.013 0.000 1.351 104 R CA -1.009 55.117 56.100 0.044 0.000 1.052 104 R CB 0.464 30.839 30.300 0.126 0.000 1.354 104 R HN 0.411 nan 8.270 nan 0.000 0.499 105 N N 1.132 119.843 118.700 0.019 0.000 2.458 105 N HA 0.099 4.840 4.740 0.001 0.000 0.270 105 N C -0.678 174.851 175.510 0.032 0.000 1.102 105 N CA -0.012 53.048 53.050 0.017 0.000 0.967 105 N CB 1.446 39.933 38.487 0.000 0.000 1.078 105 N HN 0.512 nan 8.380 nan 0.000 0.471 106 S N 1.275 116.996 115.700 0.036 0.000 2.565 106 S HA 0.522 4.993 4.470 0.001 0.000 0.290 106 S C 0.353 174.978 174.600 0.041 0.000 1.150 106 S CA -0.930 57.296 58.200 0.044 0.000 1.058 106 S CB 0.997 64.228 63.200 0.051 0.000 1.032 106 S HN 0.391 nan 8.310 nan 0.000 0.510 107 I N 2.691 123.285 120.570 0.040 0.000 2.517 107 I HA 0.096 4.267 4.170 0.001 0.000 0.285 107 I C 0.655 176.796 176.117 0.041 0.000 1.106 107 I CA -0.022 61.300 61.300 0.036 0.000 1.402 107 I CB 0.178 38.197 38.000 0.032 0.000 1.399 107 I HN 0.683 nan 8.210 nan 0.000 0.535 108 D N 4.910 125.336 120.400 0.043 0.000 2.354 108 D HA 0.365 5.006 4.640 0.001 0.000 0.247 108 D C -0.064 176.268 176.300 0.052 0.000 1.138 108 D CA 0.074 54.106 54.000 0.054 0.000 0.958 108 D CB 1.266 42.104 40.800 0.063 0.000 1.144 108 D HN 0.643 nan 8.370 nan 0.000 0.458 109 T N -2.373 112.220 114.554 0.066 0.000 2.838 109 T HA 0.893 5.243 4.350 0.001 0.000 0.292 109 T C -0.585 174.171 174.700 0.094 0.000 1.113 109 T CA -0.755 61.383 62.100 0.063 0.000 1.008 109 T CB 1.433 70.332 68.868 0.051 0.000 1.259 109 T HN 0.546 nan 8.240 nan 0.000 0.520 110 K N 0.280 120.732 120.400 0.087 0.000 2.556 110 K HA 0.715 5.035 4.320 0.001 0.000 0.274 110 K C -1.278 175.386 176.600 0.107 0.000 0.966 110 K CA -0.985 55.378 56.287 0.127 0.000 0.865 110 K CB 1.222 nan 32.500 nan 0.000 1.444 110 K HN 0.921 nan 8.250 nan 0.000 0.433 111 E N 0.621 120.908 120.200 0.145 0.000 2.166 111 E HA 0.479 4.830 4.350 0.001 0.000 0.275 111 E C -1.539 175.141 176.600 0.133 0.000 0.941 111 E CA -0.961 55.486 56.400 0.078 0.000 0.784 111 E CB 1.689 31.458 29.700 0.115 0.000 1.115 111 E HN 0.534 nan 8.360 nan 0.000 0.399 112 Y N 2.956 123.161 120.300 -0.158 0.000 2.350 112 Y HA 0.402 4.953 4.550 0.001 0.000 0.338 112 Y C -1.654 174.120 175.900 -0.209 0.000 0.961 112 Y CA -1.144 56.933 58.100 -0.039 0.000 1.100 112 Y CB 0.732 39.189 38.460 -0.006 0.000 1.179 112 Y HN 0.370 nan 8.280 nan 0.000 0.454 113 F N 3.644 123.508 119.950 -0.144 0.000 2.467 113 F HA 0.515 5.043 4.527 0.001 0.000 0.336 113 F C -0.288 175.485 175.800 -0.045 0.000 1.123 113 F CA -0.931 57.055 58.000 -0.023 0.000 0.964 113 F CB 1.949 40.909 39.000 -0.067 0.000 1.136 113 F HN 0.437 nan 8.300 nan 0.000 0.447 114 S N 0.999 116.874 115.700 0.291 0.000 2.498 114 S HA 0.771 5.241 4.470 0.001 0.000 0.317 114 S C -0.578 174.127 174.600 0.175 0.000 1.090 114 S CA -0.624 57.736 58.200 0.267 0.000 1.089 114 S CB 1.355 64.767 63.200 0.354 0.000 0.997 114 S HN 0.472 nan 8.310 nan 0.000 0.470 115 T N 3.808 118.440 114.554 0.131 0.000 2.829 115 T HA 0.645 4.996 4.350 0.001 0.000 0.280 115 T C -1.110 173.630 174.700 0.066 0.000 0.999 115 T CA -0.562 61.588 62.100 0.084 0.000 0.983 115 T CB 1.224 70.124 68.868 0.052 0.000 0.968 115 T HN 0.663 nan 8.240 nan 0.000 0.446 116 L N 3.744 124.997 121.223 0.050 0.000 2.404 116 L HA 0.751 5.092 4.340 0.001 0.000 0.272 116 L C -0.342 176.532 176.870 0.007 0.000 0.980 116 L CA -0.123 54.751 54.840 0.058 0.000 0.836 116 L CB 1.631 43.746 42.059 0.094 0.000 1.238 116 L HN 0.816 nan 8.230 nan 0.000 0.408 117 T N 1.795 116.346 114.554 -0.005 0.000 2.900 117 T HA 0.809 5.159 4.350 0.001 0.000 0.295 117 T C -1.050 173.624 174.700 -0.044 0.000 1.044 117 T CA -0.482 61.541 62.100 -0.128 0.000 0.995 117 T CB 1.512 70.305 68.868 -0.124 0.000 1.072 117 T HN 0.646 nan 8.240 nan 0.000 0.473 118 Y N -0.492 119.738 120.300 -0.116 0.000 2.513 118 Y HA 0.851 5.402 4.550 0.001 0.000 0.340 118 Y C -0.305 175.379 175.900 -0.361 0.000 1.055 118 Y CA -1.201 56.791 58.100 -0.180 0.000 1.020 118 Y CB 1.335 39.713 38.460 -0.137 0.000 1.301 118 Y HN 1.074 nan 8.280 nan 0.000 0.453 119 G N 1.568 110.213 108.800 -0.258 0.000 2.695 119 G HA2 0.732 4.692 3.960 0.001 0.000 0.290 119 G HA3 0.732 4.692 3.960 0.001 0.000 0.290 119 G C -2.223 172.364 174.900 -0.521 0.000 1.410 119 G CA -1.063 43.727 45.100 -0.516 0.000 0.844 119 G HN 0.461 nan 8.290 nan 0.000 0.478 120 F N 0.098 120.092 119.950 0.073 0.000 2.611 120 F HA 0.689 5.217 4.527 0.001 0.000 0.324 120 F C 0.064 175.884 175.800 0.034 0.000 1.061 120 F CA -1.400 56.631 58.000 0.052 0.000 0.954 120 F CB 2.460 41.491 39.000 0.052 0.000 1.301 120 F HN 0.568 nan 8.300 nan 0.000 0.482 121 N N -0.420 118.413 118.700 0.221 0.000 2.516 121 N HA 0.499 5.239 4.740 0.001 0.000 0.268 121 N C -1.269 174.295 175.510 0.090 0.000 1.096 121 N CA -0.595 52.528 53.050 0.121 0.000 0.954 121 N CB 1.783 40.315 38.487 0.075 0.000 1.676 121 N HN 0.850 nan 8.380 nan 0.000 0.490 122 G N 0.158 108.998 108.800 0.067 0.000 2.491 122 G HA2 0.586 4.547 3.960 0.001 0.000 0.327 122 G HA3 0.586 4.547 3.960 0.001 0.000 0.327 122 G C -0.981 173.939 174.900 0.034 0.000 1.189 122 G CA -0.510 44.618 45.100 0.046 0.000 0.956 122 G HN 0.777 nan 8.290 nan 0.000 0.491 123 N N -1.476 117.239 118.700 0.025 0.000 2.635 123 N HA 0.384 5.125 4.740 0.001 0.000 0.260 123 N C -1.611 173.908 175.510 0.015 0.000 1.078 123 N CA -0.385 52.677 53.050 0.020 0.000 1.012 123 N CB 2.077 40.575 38.487 0.020 0.000 1.677 123 N HN 0.357 nan 8.380 nan 0.000 0.514 124 V N 2.145 122.066 119.914 0.012 0.000 2.483 124 V HA 0.596 4.716 4.120 0.001 0.000 0.297 124 V C 0.032 176.131 176.094 0.008 0.000 1.027 124 V CA -0.507 61.799 62.300 0.010 0.000 0.855 124 V CB 1.534 33.362 31.823 0.009 0.000 0.995 124 V HN 0.748 nan 8.190 nan 0.000 0.424 125 T N 2.303 116.861 114.554 0.007 0.000 2.897 125 T HA 0.878 5.229 4.350 0.001 0.000 0.278 125 T C 0.229 174.932 174.700 0.005 0.000 0.981 125 T CA -0.358 61.745 62.100 0.006 0.000 0.973 125 T CB 1.817 70.689 68.868 0.006 0.000 1.092 125 T HN 1.207 nan 8.240 nan 0.000 0.543 126 G N 0.901 109.703 108.800 0.005 0.000 2.503 126 G HA2 0.502 4.463 3.960 0.001 0.000 0.305 126 G HA3 0.502 4.463 3.960 0.001 0.000 0.305 126 G C -2.239 172.663 174.900 0.003 0.000 1.575 126 G CA -0.960 44.142 45.100 0.004 0.000 0.890 126 G HN 0.795 nan 8.290 nan 0.000 0.612 127 D N -0.412 119.990 120.400 0.003 0.000 2.477 127 D HA 0.494 5.135 4.640 0.001 0.000 0.234 127 D C 0.301 176.602 176.300 0.002 0.000 1.048 127 D CA -0.800 53.202 54.000 0.003 0.000 0.959 127 D CB 1.432 42.234 40.800 0.003 0.000 1.408 127 D HN 0.317 nan 8.370 nan 0.000 0.496 128 D N -0.913 119.488 120.400 0.002 0.000 2.488 128 D HA -0.053 4.588 4.640 0.001 0.000 0.260 128 D C 0.823 177.124 176.300 0.002 0.000 1.273 128 D CA 0.097 54.098 54.000 0.002 0.000 0.912 128 D CB -0.875 39.926 40.800 0.002 0.000 0.982 128 D HN 0.443 nan 8.370 nan 0.000 0.492 129 T N -5.921 108.635 114.554 0.002 0.000 3.043 129 T HA 0.435 4.785 4.350 0.001 0.000 0.272 129 T C 1.551 176.252 174.700 0.002 0.000 0.990 129 T CA 0.215 62.316 62.100 0.002 0.000 0.897 129 T CB 0.381 69.250 68.868 0.002 0.000 1.111 129 T HN 0.354 nan 8.240 nan 0.000 0.529 130 G N 1.696 110.497 108.800 0.002 0.000 2.176 130 G HA2 -0.231 3.729 3.960 0.001 0.000 0.232 130 G HA3 -0.231 3.729 3.960 0.001 0.000 0.232 130 G C -0.066 174.835 174.900 0.002 0.000 0.986 130 G CA 0.107 45.208 45.100 0.002 0.000 0.643 130 G HN 0.842 nan 8.290 nan 0.000 0.522 131 K N 0.753 121.155 120.400 0.002 0.000 2.326 131 K HA 0.526 4.847 4.320 0.001 0.000 0.275 131 K C -0.065 176.537 176.600 0.003 0.000 1.018 131 K CA -0.363 55.925 56.287 0.002 0.000 0.962 131 K CB 0.220 32.721 32.500 0.002 0.000 0.953 131 K HN 0.060 nan 8.250 nan 0.000 0.475 132 I N 3.095 123.666 120.570 0.003 0.000 2.498 132 I HA 0.358 4.528 4.170 0.001 0.000 0.290 132 I C 0.591 176.710 176.117 0.004 0.000 1.032 132 I CA -0.472 60.830 61.300 0.003 0.000 1.073 132 I CB 1.108 39.110 38.000 0.003 0.000 1.251 132 I HN 0.876 nan 8.210 nan 0.000 0.426 133 G N 3.005 111.807 108.800 0.004 0.000 3.016 133 G HA2 0.868 4.828 3.960 0.001 0.000 0.270 133 G HA3 0.868 4.828 3.960 0.001 0.000 0.270 133 G C -0.802 174.102 174.900 0.006 0.000 1.352 133 G CA -0.954 44.149 45.100 0.005 0.000 1.060 133 G HN 0.882 nan 8.290 nan 0.000 0.538 134 G N -1.428 107.376 108.800 0.007 0.000 2.716 134 G HA2 0.561 4.521 3.960 0.001 0.000 0.299 134 G HA3 0.561 4.521 3.960 0.001 0.000 0.299 134 G C -2.254 172.652 174.900 0.010 0.000 1.450 134 G CA -0.437 44.668 45.100 0.008 0.000 0.968 134 G HN 0.891 nan 8.290 nan 0.000 0.566 135 L N 1.896 123.127 121.223 0.014 0.000 2.386 135 L HA 0.858 5.199 4.340 0.001 0.000 0.271 135 L C -0.912 175.972 176.870 0.023 0.000 0.993 135 L CA -0.939 53.911 54.840 0.017 0.000 0.819 135 L CB 1.833 43.903 42.059 0.018 0.000 1.294 135 L HN 0.503 nan 8.230 nan 0.000 0.414 136 I N 4.513 125.099 120.570 0.025 0.000 2.503 136 I HA 0.568 4.738 4.170 0.001 0.000 0.282 136 I C 0.010 176.154 176.117 0.045 0.000 1.059 136 I CA -0.376 60.944 61.300 0.033 0.000 1.081 136 I CB 1.723 39.734 38.000 0.019 0.000 1.210 136 I HN 0.733 nan 8.210 nan 0.000 0.450 137 G N 4.069 112.909 108.800 0.067 0.000 2.600 137 G HA2 0.918 4.878 3.960 0.001 0.000 0.303 137 G HA3 0.918 4.878 3.960 0.001 0.000 0.303 137 G C -1.479 173.501 174.900 0.134 0.000 1.253 137 G CA -0.626 44.521 45.100 0.079 0.000 0.974 137 G HN 0.706 nan 8.290 nan 0.000 0.483 138 A N 0.265 123.167 122.820 0.138 0.000 2.587 138 A HA 0.880 5.201 4.320 0.001 0.000 0.293 138 A C -0.875 176.783 177.584 0.123 0.000 1.087 138 A CA -0.739 51.423 52.037 0.208 0.000 0.692 138 A CB 2.000 21.182 19.000 0.304 0.000 1.291 138 A HN 1.466 nan 8.150 nan 0.000 0.407 139 N N -1.439 117.320 118.700 0.099 0.000 2.823 139 N HA 0.694 5.434 4.740 0.001 0.000 0.251 139 N C -1.619 173.932 175.510 0.068 0.000 1.392 139 N CA -0.675 52.413 53.050 0.064 0.000 0.864 139 N CB 1.798 40.307 38.487 0.036 0.000 1.481 139 N HN 0.623 nan 8.380 nan 0.000 0.508 140 V N -0.449 119.504 119.914 0.064 0.000 3.012 140 V HA 0.866 4.987 4.120 0.001 0.000 0.307 140 V C -1.094 175.032 176.094 0.055 0.000 1.166 140 V CA -0.658 61.692 62.300 0.083 0.000 0.974 140 V CB 1.833 33.709 31.823 0.088 0.000 1.040 140 V HN 1.106 nan 8.190 nan 0.000 0.428 141 S N 3.738 119.470 115.700 0.053 0.000 2.536 141 S HA 0.816 5.287 4.470 0.001 0.000 0.271 141 S C -1.484 173.143 174.600 0.044 0.000 1.134 141 S CA -0.768 57.454 58.200 0.037 0.000 0.897 141 S CB 2.118 65.329 63.200 0.018 0.000 1.094 141 S HN 0.464 nan 8.310 nan 0.000 0.473 142 I N 1.993 122.589 120.570 0.044 0.000 2.436 142 I HA 0.711 4.882 4.170 0.001 0.000 0.289 142 I C 0.469 176.623 176.117 0.063 0.000 1.010 142 I CA -0.193 61.139 61.300 0.053 0.000 1.098 142 I CB 1.217 39.244 38.000 0.046 0.000 1.266 142 I HN 1.062 nan 8.210 nan 0.000 0.434 143 G N 5.786 114.633 108.800 0.078 0.000 2.620 143 G HA2 0.652 4.612 3.960 0.001 0.000 0.301 143 G HA3 0.652 4.612 3.960 0.001 0.000 0.301 143 G C -1.430 173.560 174.900 0.151 0.000 1.347 143 G CA -0.303 44.856 45.100 0.099 0.000 0.971 143 G HN 0.727 nan 8.290 nan 0.000 0.488 144 H N -0.631 118.406 119.070 -0.055 0.000 2.759 144 H HA 0.708 5.265 4.556 0.001 0.000 0.354 144 H C -1.513 173.691 175.328 -0.206 0.000 1.074 144 H CA -0.868 55.089 56.048 -0.151 0.000 1.226 144 H CB 1.571 31.227 29.762 -0.176 0.000 1.648 144 H HN 0.301 nan 8.280 nan 0.000 0.529 145 T N 4.311 118.657 114.554 -0.347 0.000 2.829 145 T HA 0.385 4.736 4.350 0.001 0.000 0.280 145 T C -0.367 174.178 174.700 -0.258 0.000 0.999 145 T CA -0.664 61.230 62.100 -0.345 0.000 0.983 145 T CB 1.479 70.163 68.868 -0.308 0.000 0.968 145 T HN 0.491 nan 8.240 nan 0.000 0.446 146 L N 3.336 124.426 121.223 -0.222 0.000 2.322 146 L HA 0.704 5.044 4.340 0.001 0.000 0.281 146 L C -0.449 176.488 176.870 0.112 0.000 1.014 146 L CA -0.365 54.443 54.840 -0.054 0.000 0.815 146 L CB 1.147 43.141 42.059 -0.108 0.000 1.247 146 L HN 0.525 nan 8.230 nan 0.000 0.421 147 K N 4.270 124.820 120.400 0.249 0.000 2.378 147 K HA 0.622 4.942 4.320 0.001 0.000 0.252 147 K C -2.106 174.741 176.600 0.412 0.000 0.931 147 K CA -0.599 55.868 56.287 0.301 0.000 0.794 147 K CB 1.583 34.250 32.500 0.279 0.000 1.181 147 K HN 0.618 nan 8.250 nan 0.000 0.425 148 Y N -0.626 119.697 120.300 0.038 0.000 2.565 148 Y HA 0.401 4.952 4.550 0.001 0.000 0.330 148 Y C -1.698 174.210 175.900 0.013 0.000 1.150 148 Y CA -1.357 56.763 58.100 0.032 0.000 1.055 148 Y CB 0.244 38.722 38.460 0.030 0.000 1.337 148 Y HN 0.110 nan 8.280 nan 0.000 0.457 149 V N 3.510 123.378 119.914 -0.076 0.000 2.567 149 V HA 0.495 4.616 4.120 0.001 0.000 0.289 149 V C -0.549 175.451 176.094 -0.157 0.000 1.049 149 V CA -0.580 61.634 62.300 -0.143 0.000 0.969 149 V CB 1.306 33.105 31.823 -0.040 0.000 0.995 149 V HN 0.803 nan 8.190 nan 0.000 0.471 150 Q N 4.959 124.640 119.800 -0.198 0.000 2.303 150 Q HA 0.418 4.759 4.340 0.001 0.000 0.267 150 Q C -2.607 173.329 176.000 -0.107 0.000 1.011 150 Q CA -1.570 54.145 55.803 -0.147 0.000 0.740 150 Q CB 2.560 31.167 28.738 -0.217 0.000 1.250 150 Q HN 0.602 nan 8.270 nan 0.000 0.458 151 P HA 0.094 nan 4.420 nan 0.000 0.274 151 P C -0.368 176.877 177.300 -0.091 0.000 1.231 151 P CA -0.240 62.840 63.100 -0.033 0.000 0.790 151 P CB 1.257 32.968 31.700 0.019 0.000 0.951 152 D N 0.085 120.447 120.400 -0.063 0.000 2.144 152 D HA -0.018 4.622 4.640 0.001 0.000 0.199 152 D C 0.281 176.342 176.300 -0.399 0.000 0.984 152 D CA 1.513 55.385 54.000 -0.212 0.000 0.834 152 D CB -0.199 40.611 40.800 0.017 0.000 0.955 152 D HN 0.340 nan 8.370 nan 0.000 0.465 153 F N -0.368 119.520 119.950 -0.103 0.000 2.577 153 F HA 0.392 4.920 4.527 0.002 0.000 0.318 153 F C 0.232 176.013 175.800 -0.030 0.000 1.065 153 F CA -1.055 56.919 58.000 -0.043 0.000 0.929 153 F CB 1.934 40.953 39.000 0.031 0.000 1.237 153 F HN -0.572 nan 8.300 nan 0.000 0.468 154 K N 0.891 121.398 120.400 0.178 0.000 2.221 154 K HA 0.550 4.871 4.320 0.001 0.000 0.258 154 K C -1.095 175.576 176.600 0.118 0.000 0.944 154 K CA -0.840 55.514 56.287 0.111 0.000 0.823 154 K CB 1.928 34.469 32.500 0.069 0.000 1.113 154 K HN 0.475 nan 8.250 nan 0.000 0.431 155 T N 3.413 118.025 114.554 0.098 0.000 2.743 155 T HA 0.437 4.788 4.350 0.001 0.000 0.292 155 T C -0.060 174.700 174.700 0.100 0.000 0.972 155 T CA -0.443 61.722 62.100 0.107 0.000 0.967 155 T CB 0.057 69.011 68.868 0.143 0.000 0.926 155 T HN 0.329 nan 8.240 nan 0.000 0.459 156 I N 3.514 124.137 120.570 0.089 0.000 2.509 156 I HA 0.402 4.573 4.170 0.001 0.000 0.293 156 I C -0.692 175.403 176.117 -0.037 0.000 1.020 156 I CA -1.238 60.081 61.300 0.033 0.000 1.088 156 I CB 2.121 40.126 38.000 0.007 0.000 1.267 156 I HN 0.369 nan 8.210 nan 0.000 0.430 157 L N 6.662 127.803 121.223 -0.137 0.000 2.265 157 L HA 0.366 4.707 4.340 0.001 0.000 0.288 157 L C 0.088 176.718 176.870 -0.399 0.000 1.058 157 L CA 0.262 54.825 54.840 -0.462 0.000 0.809 157 L CB 0.408 42.237 42.059 -0.383 0.000 1.179 157 L HN 0.487 nan 8.230 nan 0.000 0.429 158 E N 2.838 122.750 120.200 -0.479 0.000 2.349 158 E HA 0.166 4.517 4.350 0.001 0.000 0.265 158 E C -0.169 176.214 176.600 -0.362 0.000 1.064 158 E CA -0.532 55.672 56.400 -0.326 0.000 0.886 158 E CB 0.700 30.241 29.700 -0.266 0.000 1.036 158 E HN 0.647 nan 8.360 nan 0.000 0.413 159 S N 3.980 119.534 115.700 -0.243 0.000 2.714 159 S HA 0.025 4.496 4.470 0.001 0.000 0.318 159 S C -1.656 172.790 174.600 -0.256 0.000 1.219 159 S CA -0.694 57.376 58.200 -0.216 0.000 1.175 159 S CB -0.486 62.635 63.200 -0.133 0.000 0.961 159 S HN 0.352 nan 8.310 nan 0.000 0.518 160 P HA 0.452 nan 4.420 nan 0.000 0.280 160 P C -0.178 177.030 177.300 -0.154 0.000 1.272 160 P CA -0.502 62.402 63.100 -0.327 0.000 0.819 160 P CB 1.216 32.545 31.700 -0.618 0.000 1.122 161 T N -3.426 111.071 114.554 -0.094 0.000 2.742 161 T HA 0.312 4.663 4.350 0.001 0.000 0.282 161 T C 0.542 175.252 174.700 0.016 0.000 1.025 161 T CA -0.493 61.590 62.100 -0.028 0.000 1.020 161 T CB 0.589 69.441 68.868 -0.027 0.000 1.317 161 T HN 0.401 nan 8.240 nan 0.000 0.538 162 D N -0.580 119.838 120.400 0.031 0.000 2.349 162 D HA 0.103 4.743 4.640 0.001 0.000 0.224 162 D C 0.913 177.243 176.300 0.051 0.000 1.029 162 D CA 0.076 54.107 54.000 0.053 0.000 0.879 162 D CB 0.104 40.929 40.800 0.042 0.000 0.906 162 D HN 0.335 nan 8.370 nan 0.000 0.528 163 K N -0.015 120.406 120.400 0.035 0.000 2.464 163 K HA 0.150 4.471 4.320 0.001 0.000 0.206 163 K C 0.436 177.057 176.600 0.035 0.000 1.186 163 K CA 0.267 56.579 56.287 0.041 0.000 0.990 163 K CB 1.418 33.937 32.500 0.031 0.000 1.003 163 K HN 0.394 nan 8.250 nan 0.000 0.562 164 K N -0.280 120.123 120.400 0.005 0.000 2.527 164 K HA 0.601 4.921 4.320 0.001 0.000 0.260 164 K C -1.207 175.337 176.600 -0.093 0.000 0.937 164 K CA -0.868 55.408 56.287 -0.018 0.000 0.826 164 K CB 2.618 35.105 32.500 -0.020 0.000 1.359 164 K HN -0.189 nan 8.250 nan 0.000 0.434 165 V N 0.192 120.031 119.914 -0.124 0.000 3.087 165 V HA 0.894 5.014 4.120 0.001 0.000 0.306 165 V C -1.273 174.620 176.094 -0.334 0.000 1.187 165 V CA 0.137 62.243 62.300 -0.323 0.000 0.999 165 V CB 2.147 33.754 31.823 -0.361 0.000 1.049 165 V HN 1.150 nan 8.190 nan 0.000 0.431 166 G N 3.358 111.796 108.800 -0.603 0.000 2.623 166 G HA2 0.605 4.566 3.960 0.001 0.000 0.290 166 G HA3 0.605 4.566 3.960 0.001 0.000 0.290 166 G C -2.146 172.341 174.900 -0.688 0.000 1.437 166 G CA -0.539 44.311 45.100 -0.417 0.000 0.798 166 G HN 0.720 nan 8.290 nan 0.000 0.488 167 W N 0.369 121.500 121.300 -0.282 0.000 2.950 167 W HA 0.588 5.249 4.660 0.001 0.000 0.340 167 W C -0.490 175.916 176.519 -0.189 0.000 1.139 167 W CA -0.802 56.303 57.345 -0.400 0.000 1.188 167 W CB 2.741 31.572 29.460 -1.049 0.000 1.426 167 W HN 0.711 nan 8.180 nan 0.000 0.531 168 K N 0.201 120.650 120.400 0.082 0.000 2.482 168 K HA 0.671 4.991 4.320 0.001 0.000 0.251 168 K C -1.602 175.066 176.600 0.114 0.000 0.936 168 K CA -0.834 55.517 56.287 0.107 0.000 0.791 168 K CB 2.135 34.672 32.500 0.062 0.000 1.213 168 K HN 0.130 nan 8.250 nan 0.000 0.428 169 V N 5.052 125.042 119.914 0.127 0.000 2.275 169 V HA 0.301 4.421 4.120 0.001 0.000 0.272 169 V C -0.054 176.233 176.094 0.321 0.000 1.028 169 V CA -0.698 61.646 62.300 0.073 0.000 0.810 169 V CB 0.344 31.915 31.823 -0.420 0.000 1.043 169 V HN 0.800 nan 8.190 nan 0.000 0.453 170 I N 1.072 121.842 120.570 0.334 0.000 2.437 170 I HA 0.617 4.787 4.170 0.001 0.000 0.298 170 I C -0.156 176.165 176.117 0.338 0.000 0.984 170 I CA -0.705 60.814 61.300 0.364 0.000 1.214 170 I CB 1.367 39.480 38.000 0.188 0.000 1.365 170 I HN 0.444 nan 8.210 nan 0.000 0.469 171 F N 5.554 125.522 119.950 0.030 0.000 2.608 171 F HA 0.072 4.600 4.527 0.001 0.000 0.380 171 F C 0.823 176.509 175.800 -0.190 0.000 1.083 171 F CA 0.581 58.270 58.000 -0.519 0.000 1.266 171 F CB 0.496 39.432 39.000 -0.106 0.000 1.076 171 F HN 0.790 nan 8.300 nan 0.000 0.574 172 N N 2.864 121.065 118.700 -0.831 0.000 2.648 172 N HA 0.162 4.902 4.740 0.001 0.000 0.234 172 N C -1.154 174.016 175.510 -0.566 0.000 1.034 172 N CA 0.722 53.510 53.050 -0.436 0.000 1.205 172 N CB 0.099 38.402 38.487 -0.307 0.000 1.573 172 N HN 0.761 nan 8.380 nan 0.000 0.615 173 N N -0.710 117.532 118.700 -0.763 0.000 2.825 173 N HA 0.376 5.117 4.740 0.001 0.000 0.253 173 N C -1.581 173.633 175.510 -0.494 0.000 1.426 173 N CA -0.718 52.045 53.050 -0.478 0.000 0.851 173 N CB 1.628 40.017 38.487 -0.163 0.000 1.470 173 N HN 0.301 nan 8.380 nan 0.000 0.517 174 M N 0.527 120.043 119.600 -0.141 0.000 2.465 174 M HA 0.447 4.927 4.480 0.001 0.000 0.284 174 M C -1.800 174.523 176.300 0.039 0.000 1.212 174 M CA -0.846 54.432 55.300 -0.037 0.000 0.910 174 M CB 2.100 34.778 32.600 0.130 0.000 1.725 174 M HN 0.380 nan 8.290 nan 0.000 0.477 175 V N 3.851 123.785 119.914 0.033 0.000 2.555 175 V HA 0.259 4.380 4.120 0.001 0.000 0.286 175 V C 0.008 176.176 176.094 0.123 0.000 1.044 175 V CA -0.381 61.956 62.300 0.062 0.000 1.026 175 V CB 0.961 32.807 31.823 0.038 0.000 0.981 175 V HN 0.758 nan 8.190 nan 0.000 0.480 176 N N 4.483 123.301 118.700 0.197 0.000 2.558 176 N HA 0.206 4.947 4.740 0.001 0.000 0.242 176 N C -0.106 175.463 175.510 0.098 0.000 0.979 176 N CA -0.360 52.782 53.050 0.154 0.000 0.931 176 N CB 0.831 39.420 38.487 0.170 0.000 1.122 176 N HN 0.765 nan 8.380 nan 0.000 0.508 177 Q N 2.864 122.696 119.800 0.053 0.000 2.443 177 Q HA -0.282 4.058 4.340 0.001 0.000 0.337 177 Q C -0.447 175.648 176.000 0.158 0.000 1.401 177 Q CA 0.848 56.669 55.803 0.029 0.000 0.943 177 Q CB -1.707 26.972 28.738 -0.098 0.000 1.177 177 Q HN 0.871 nan 8.270 nan 0.000 0.394 178 N N -3.429 115.393 118.700 0.203 0.000 2.828 178 N HA -0.218 4.522 4.740 0.001 0.000 0.248 178 N C -0.681 175.079 175.510 0.416 0.000 1.044 178 N CA 1.247 54.458 53.050 0.269 0.000 0.851 178 N CB -0.605 38.040 38.487 0.264 0.000 1.136 178 N HN 0.483 nan 8.380 nan 0.000 0.572 179 W N 0.097 121.397 121.300 0.000 0.000 2.894 179 W HA 0.706 5.367 4.660 0.001 0.000 0.345 179 W C 1.037 177.464 176.519 -0.153 0.000 1.152 179 W CA 0.845 58.168 57.345 -0.036 0.000 1.089 179 W CB 0.225 29.716 29.460 0.052 0.000 1.454 179 W HN 0.157 nan 8.180 nan 0.000 0.589 180 G N 0.793 109.507 108.800 -0.144 0.000 2.503 180 G HA2 -0.150 3.811 3.960 0.001 0.000 0.235 180 G HA3 -0.150 3.811 3.960 0.001 0.000 0.235 180 G C -2.234 172.476 174.900 -0.317 0.000 1.179 180 G CA -0.515 44.217 45.100 -0.614 0.000 0.944 180 G HN 0.510 nan 8.290 nan 0.000 0.580 181 P HA 0.568 nan 4.420 nan 0.000 0.273 181 P C -1.186 175.881 177.300 -0.389 0.000 1.250 181 P CA 0.031 62.977 63.100 -0.257 0.000 0.793 181 P CB 0.434 32.049 31.700 -0.142 0.000 1.011 182 Y N -0.361 119.933 120.300 -0.011 0.000 2.549 182 Y HA 0.452 5.002 4.550 0.001 0.000 0.339 182 Y C 0.716 176.638 175.900 0.038 0.000 1.053 182 Y CA -0.205 57.891 58.100 -0.007 0.000 1.105 182 Y CB 1.466 39.877 38.460 -0.080 0.000 1.258 182 Y HN 0.436 nan 8.280 nan 0.000 0.478 183 D N -1.622 118.926 120.400 0.247 0.000 2.744 183 D HA 0.317 4.958 4.640 0.001 0.000 0.304 183 D C 0.301 176.738 176.300 0.228 0.000 1.179 183 D CA -0.882 53.296 54.000 0.297 0.000 1.024 183 D CB 0.741 41.678 40.800 0.228 0.000 1.453 183 D HN 0.382 nan 8.370 nan 0.000 0.529 184 R N -0.544 120.122 120.500 0.276 0.000 2.211 184 R HA -0.076 4.264 4.340 0.001 0.000 0.240 184 R C 0.060 176.499 176.300 0.230 0.000 1.144 184 R CA 1.410 57.662 56.100 0.253 0.000 0.992 184 R CB -0.214 30.260 30.300 0.290 0.000 0.869 184 R HN 0.499 nan 8.270 nan 0.000 0.462 185 D N -0.228 120.301 120.400 0.216 0.000 2.407 185 D HA 0.065 4.705 4.640 0.001 0.000 0.208 185 D C -0.031 176.434 176.300 0.275 0.000 1.083 185 D CA 0.119 54.246 54.000 0.212 0.000 0.844 185 D CB 0.382 41.277 40.800 0.159 0.000 0.967 185 D HN -0.088 nan 8.370 nan 0.000 0.506 186 S N 1.097 116.965 115.700 0.279 0.000 2.593 186 S HA -0.045 4.426 4.470 0.001 0.000 0.300 186 S C -0.321 174.529 174.600 0.416 0.000 1.267 186 S CA 0.248 58.641 58.200 0.321 0.000 1.065 186 S CB 0.689 64.110 63.200 0.369 0.000 0.807 186 S HN 0.316 nan 8.310 nan 0.000 0.499 187 W N 4.350 125.747 121.300 0.162 0.000 3.274 187 W HA 0.356 5.016 4.660 0.001 0.000 0.327 187 W C -1.417 175.192 176.519 0.151 0.000 1.172 187 W CA -0.615 56.816 57.345 0.142 0.000 1.217 187 W CB 1.479 31.004 29.460 0.109 0.000 1.376 187 W HN 0.551 nan 8.180 nan 0.000 0.507 188 N N 6.598 124.794 118.700 -0.839 0.000 2.296 188 N HA 0.313 5.054 4.740 0.001 0.000 0.294 188 N C -1.700 173.359 175.510 -0.752 0.000 1.033 188 N CA -1.647 51.121 53.050 -0.469 0.000 0.839 188 N CB 3.279 41.682 38.487 -0.140 0.000 1.395 188 N HN 0.097 nan 8.380 nan 0.000 0.479 189 P HA -0.094 nan 4.420 nan 0.000 0.218 189 P C 1.221 178.408 177.300 -0.189 0.000 1.149 189 P CA 0.933 63.991 63.100 -0.071 0.000 0.817 189 P CB 0.734 32.462 31.700 0.047 0.000 0.785 190 V N -1.343 118.403 119.914 -0.281 0.000 2.300 190 V HA -0.141 3.980 4.120 0.001 0.000 0.241 190 V C 2.339 178.042 176.094 -0.651 0.000 1.034 190 V CA 1.699 63.697 62.300 -0.503 0.000 1.021 190 V CB -1.443 29.942 31.823 -0.730 0.000 0.662 190 V HN -0.034 nan 8.190 nan 0.000 0.458 191 Y N 0.318 120.454 120.300 -0.273 0.000 2.497 191 Y HA 0.535 5.086 4.550 0.001 0.000 0.265 191 Y C 1.662 177.319 175.900 -0.406 0.000 1.111 191 Y CA 0.421 58.360 58.100 -0.269 0.000 1.288 191 Y CB -0.139 38.213 38.460 -0.180 0.000 1.082 191 Y HN 0.354 nan 8.280 nan 0.000 0.536 192 G N 1.117 109.506 108.800 -0.685 0.000 2.498 192 G HA2 -0.327 3.634 3.960 0.001 0.000 0.251 192 G HA3 -0.327 3.634 3.960 0.001 0.000 0.251 192 G C -0.464 174.072 174.900 -0.606 0.000 1.170 192 G CA -0.147 44.123 45.100 -1.382 0.000 0.944 192 G HN 0.315 nan 8.290 nan 0.000 0.567 193 N N 1.645 120.291 118.700 -0.089 0.000 2.420 193 N HA 0.332 5.073 4.740 0.001 0.000 0.249 193 N C 1.111 176.670 175.510 0.081 0.000 1.033 193 N CA 0.092 53.228 53.050 0.143 0.000 0.944 193 N CB 1.034 39.754 38.487 0.389 0.000 1.113 193 N HN 0.627 nan 8.380 nan 0.000 0.502 194 Q N 3.440 123.104 119.800 -0.227 0.000 2.403 194 Q HA 0.097 4.437 4.340 0.001 0.000 0.203 194 Q C 1.725 177.307 176.000 -0.697 0.000 0.932 194 Q CA -0.236 55.300 55.803 -0.445 0.000 0.945 194 Q CB 0.558 28.878 28.738 -0.697 0.000 1.045 194 Q HN 0.640 nan 8.270 nan 0.000 0.511 195 L N -0.047 120.758 121.223 -0.696 0.000 2.040 195 L HA -0.256 4.085 4.340 0.001 0.000 0.228 195 L C 0.675 176.976 176.870 -0.948 0.000 1.092 195 L CA 1.831 56.145 54.840 -0.876 0.000 0.805 195 L CB -0.048 41.332 42.059 -1.132 0.000 0.905 195 L HN 0.310 nan 8.230 nan 0.000 0.443 196 F N -1.437 118.079 119.950 -0.724 0.000 2.791 196 F HA 0.299 4.827 4.527 0.002 0.000 0.308 196 F C 0.706 176.465 175.800 -0.069 0.000 1.138 196 F CA -0.357 57.386 58.000 -0.427 0.000 1.294 196 F CB -0.135 38.535 39.000 -0.551 0.000 0.975 196 F HN 0.002 nan 8.300 nan 0.000 0.512 197 M N 1.146 120.764 119.600 0.030 0.000 2.162 197 M HA 0.152 4.633 4.480 0.001 0.000 0.356 197 M C 1.384 177.619 176.300 -0.108 0.000 1.303 197 M CA 0.050 55.344 55.300 -0.011 0.000 1.116 197 M CB 1.069 33.627 32.600 -0.069 0.000 1.632 197 M HN 0.163 nan 8.290 nan 0.000 0.469 198 K N 2.452 122.769 120.400 -0.139 0.000 2.021 198 K HA 0.016 4.336 4.320 0.001 0.000 0.205 198 K C 0.262 176.769 176.600 -0.155 0.000 1.047 198 K CA 1.538 57.749 56.287 -0.126 0.000 0.943 198 K CB 0.239 32.670 32.500 -0.115 0.000 0.725 198 K HN 0.848 nan 8.250 nan 0.000 0.439 199 T N -2.621 111.838 114.554 -0.159 0.000 2.906 199 T HA 0.409 4.760 4.350 0.001 0.000 0.295 199 T C 0.512 175.247 174.700 0.058 0.000 1.061 199 T CA -0.944 61.117 62.100 -0.064 0.000 1.000 199 T CB 2.232 71.119 68.868 0.032 0.000 1.103 199 T HN 0.056 nan 8.240 nan 0.000 0.486 200 R N 0.822 121.364 120.500 0.070 0.000 2.080 200 R HA 0.134 4.475 4.340 0.001 0.000 0.222 200 R C 0.925 177.483 176.300 0.430 0.000 1.107 200 R CA 1.102 57.319 56.100 0.195 0.000 0.980 200 R CB -0.117 30.148 30.300 -0.058 0.000 0.879 200 R HN 0.584 nan 8.270 nan 0.000 0.439 201 N N -0.725 118.185 118.700 0.350 0.000 2.171 201 N HA 0.089 4.830 4.740 0.001 0.000 0.212 201 N C -0.190 175.583 175.510 0.438 0.000 1.184 201 N CA 0.040 53.287 53.050 0.328 0.000 0.888 201 N CB 1.216 39.821 38.487 0.197 0.000 1.038 201 N HN 0.108 nan 8.380 nan 0.000 0.517 202 G N 0.927 110.030 108.800 0.505 0.000 2.115 202 G HA2 0.001 3.961 3.960 0.001 0.000 0.244 202 G HA3 0.001 3.961 3.960 0.001 0.000 0.244 202 G C 0.348 175.482 174.900 0.391 0.000 1.105 202 G CA 0.098 45.448 45.100 0.416 0.000 0.893 202 G HN 0.270 nan 8.290 nan 0.000 0.443 203 S N 1.837 117.602 115.700 0.108 0.000 3.700 203 S HA 0.559 5.029 4.470 0.001 0.000 0.192 203 S C 0.163 174.729 174.600 -0.057 0.000 1.430 203 S CA -0.690 57.444 58.200 -0.111 0.000 0.999 203 S CB -0.149 62.969 63.200 -0.136 0.000 1.411 203 S HN 0.592 nan 8.310 nan 0.000 0.491 204 M N -0.964 118.669 119.600 0.055 0.000 2.755 204 M HA 0.561 5.042 4.480 0.001 0.000 0.273 204 M C -0.561 175.800 176.300 0.101 0.000 1.278 204 M CA -1.042 54.282 55.300 0.041 0.000 0.819 204 M CB 0.497 33.116 32.600 0.032 0.000 1.694 204 M HN 0.061 nan 8.290 nan 0.000 0.460 205 K N 0.391 120.811 120.400 0.034 0.000 2.518 205 K HA 0.297 4.618 4.320 0.001 0.000 0.276 205 K C 0.894 177.502 176.600 0.012 0.000 0.974 205 K CA 0.764 57.074 56.287 0.039 0.000 0.986 205 K CB 0.620 33.123 32.500 0.005 0.000 0.901 205 K HN 0.791 nan 8.250 nan 0.000 0.497 206 A N 3.845 126.696 122.820 0.053 0.000 1.969 206 A HA -0.117 4.203 4.320 0.001 0.000 0.218 206 A C 1.944 179.306 177.584 -0.370 0.000 1.169 206 A CA 1.808 53.728 52.037 -0.194 0.000 0.635 206 A CB -0.614 18.425 19.000 0.065 0.000 0.810 206 A HN 0.838 nan 8.150 nan 0.000 0.445 207 A N -0.860 121.905 122.820 -0.092 0.000 2.248 207 A HA 0.022 4.342 4.320 0.001 0.000 0.210 207 A C 0.946 178.555 177.584 0.042 0.000 1.174 207 A CA 1.437 53.516 52.037 0.071 0.000 0.750 207 A CB -0.240 18.812 19.000 0.087 0.000 0.780 207 A HN 0.368 nan 8.150 nan 0.000 0.478 208 D N -1.636 118.691 120.400 -0.122 0.000 2.469 208 D HA 0.070 4.711 4.640 0.001 0.000 0.215 208 D C 0.606 176.776 176.300 -0.216 0.000 1.154 208 D CA 0.031 53.977 54.000 -0.091 0.000 0.832 208 D CB 0.047 40.817 40.800 -0.050 0.000 1.008 208 D HN 0.343 nan 8.370 nan 0.000 0.506 209 N N -0.116 118.272 118.700 -0.520 0.000 2.238 209 N HA 0.068 4.809 4.740 0.001 0.000 0.222 209 N C -0.865 174.311 175.510 -0.557 0.000 1.133 209 N CA -0.122 52.545 53.050 -0.639 0.000 0.854 209 N CB 0.016 37.793 38.487 -1.184 0.000 1.041 209 N HN -0.159 nan 8.380 nan 0.000 0.510 210 F N 0.480 120.356 119.950 -0.123 0.000 2.385 210 F HA 0.341 4.868 4.527 0.001 0.000 0.336 210 F C 0.568 176.379 175.800 0.018 0.000 1.100 210 F CA -1.171 56.818 58.000 -0.019 0.000 1.116 210 F CB 0.520 39.508 39.000 -0.019 0.000 1.166 210 F HN -0.114 nan 8.300 nan 0.000 0.511 211 L N 3.077 124.465 121.223 0.275 0.000 2.514 211 L HA 0.004 4.344 4.340 0.001 0.000 0.280 211 L C 0.322 177.292 176.870 0.167 0.000 1.223 211 L CA 0.146 55.091 54.840 0.174 0.000 0.864 211 L CB -0.124 42.053 42.059 0.196 0.000 1.118 211 L HN 0.511 nan 8.230 nan 0.000 0.494 212 D N 6.877 127.329 120.400 0.086 0.000 2.434 212 D HA 0.028 4.668 4.640 0.001 0.000 0.252 212 D C -1.613 174.689 176.300 0.003 0.000 1.185 212 D CA -1.483 52.554 54.000 0.061 0.000 0.886 212 D CB 1.266 42.085 40.800 0.032 0.000 1.148 212 D HN 0.434 nan 8.370 nan 0.000 0.483 213 P HA -0.177 nan 4.420 nan 0.000 0.218 213 P C 0.684 177.909 177.300 -0.126 0.000 1.146 213 P CA 0.838 63.811 63.100 -0.213 0.000 0.813 213 P CB 0.414 32.039 31.700 -0.125 0.000 0.778 214 N N 0.264 118.937 118.700 -0.046 0.000 2.381 214 N HA -0.078 4.663 4.740 0.001 0.000 0.182 214 N C 1.418 176.920 175.510 -0.014 0.000 1.025 214 N CA 0.986 54.023 53.050 -0.023 0.000 0.888 214 N CB -0.360 38.124 38.487 -0.005 0.000 0.965 214 N HN 0.333 nan 8.380 nan 0.000 0.438 215 K N -0.258 120.135 120.400 -0.012 0.000 2.404 215 K HA 0.277 4.597 4.320 0.001 0.000 0.194 215 K C 0.341 176.953 176.600 0.019 0.000 1.023 215 K CA -0.105 56.187 56.287 0.009 0.000 1.094 215 K CB 0.703 33.213 32.500 0.016 0.000 0.841 215 K HN 0.056 nan 8.250 nan 0.000 0.523 216 A N 0.520 123.332 122.820 -0.014 0.000 2.344 216 A HA 0.407 4.728 4.320 0.001 0.000 0.307 216 A C -0.424 177.185 177.584 0.042 0.000 1.151 216 A CA -0.637 51.413 52.037 0.022 0.000 0.842 216 A CB 1.158 20.114 19.000 -0.074 0.000 1.350 216 A HN 0.040 nan 8.150 nan 0.000 0.459 217 S N 0.223 116.011 115.700 0.147 0.000 2.596 217 S HA 0.089 4.559 4.470 0.001 0.000 0.298 217 S C 1.561 176.254 174.600 0.155 0.000 1.255 217 S CA 0.270 58.597 58.200 0.211 0.000 1.083 217 S CB -0.059 63.398 63.200 0.428 0.000 0.837 217 S HN 1.606 nan 8.310 nan 0.000 0.499 218 S N 5.351 121.111 115.700 0.101 0.000 2.420 218 S HA -0.149 4.322 4.470 0.001 0.000 0.237 218 S C 1.583 176.229 174.600 0.077 0.000 1.023 218 S CA 1.058 59.292 58.200 0.056 0.000 0.991 218 S CB -0.483 62.735 63.200 0.031 0.000 0.792 218 S HN 0.658 nan 8.310 nan 0.000 0.488 219 L N 1.130 122.420 121.223 0.111 0.000 2.201 219 L HA 0.146 4.486 4.340 0.001 0.000 0.212 219 L C 2.403 179.458 176.870 0.309 0.000 1.105 219 L CA 1.097 55.972 54.840 0.059 0.000 0.775 219 L CB -0.855 41.030 42.059 -0.289 0.000 0.913 219 L HN 0.335 nan 8.230 nan 0.000 0.440 220 L N -1.389 120.057 121.223 0.371 0.000 2.083 220 L HA -0.225 4.116 4.340 0.001 0.000 0.209 220 L C 2.360 179.391 176.870 0.268 0.000 1.083 220 L CA 1.569 56.642 54.840 0.389 0.000 0.752 220 L CB -0.513 41.646 42.059 0.165 0.000 0.899 220 L HN 0.469 nan 8.230 nan 0.000 0.433 221 S N -2.697 113.079 115.700 0.127 0.000 2.783 221 S HA 0.024 4.495 4.470 0.001 0.000 0.205 221 S C 1.909 176.586 174.600 0.129 0.000 0.910 221 S CA 0.344 58.621 58.200 0.127 0.000 0.861 221 S CB -0.106 63.111 63.200 0.028 0.000 0.830 221 S HN 0.105 nan 8.310 nan 0.000 0.630 222 S N 1.330 117.076 115.700 0.077 0.000 2.419 222 S HA 0.381 4.851 4.470 0.001 0.000 0.235 222 S C 1.140 175.780 174.600 0.066 0.000 1.019 222 S CA 0.922 59.156 58.200 0.057 0.000 0.982 222 S CB -1.036 62.176 63.200 0.020 0.000 0.789 222 S HN 1.324 nan 8.310 nan 0.000 0.490 223 G N 0.380 109.230 108.800 0.083 0.000 2.541 223 G HA2 -0.002 3.959 3.960 0.001 0.000 0.686 223 G HA3 -0.002 3.959 3.960 0.001 0.000 0.686 223 G C -1.027 173.787 174.900 -0.144 0.000 1.286 223 G CA -0.668 44.456 45.100 0.041 0.000 0.894 223 G HN 0.275 nan 8.290 nan 0.000 0.575 224 F N 0.855 120.445 119.950 -0.599 0.000 2.480 224 F HA 0.778 5.306 4.527 0.001 0.000 0.329 224 F C 0.261 175.799 175.800 -0.437 0.000 1.091 224 F CA -0.757 56.813 58.000 -0.717 0.000 0.972 224 F CB 2.343 40.504 39.000 -1.399 0.000 1.150 224 F HN 0.507 nan 8.300 nan 0.000 0.467 225 S N 7.137 122.052 115.700 -1.309 0.000 2.532 225 S HA 0.411 4.882 4.470 0.001 0.000 0.318 225 S C -2.627 171.003 174.600 -1.617 0.000 1.083 225 S CA -1.156 56.406 58.200 -1.065 0.000 1.131 225 S CB 0.899 63.753 63.200 -0.575 0.000 0.973 225 S HN 0.393 nan 8.310 nan 0.000 0.468 226 P HA 0.192 nan 4.420 nan 0.000 0.267 226 P C -0.452 176.176 177.300 -1.120 0.000 1.200 226 P CA 0.074 62.351 63.100 -1.371 0.000 0.772 226 P CB 0.398 31.562 31.700 -0.893 0.000 0.855 227 D N 1.990 121.566 120.400 -1.374 0.000 3.118 227 D HA 0.245 4.886 4.640 0.001 0.000 0.286 227 D C -1.435 174.495 176.300 -0.617 0.000 1.255 227 D CA -0.222 53.337 54.000 -0.734 0.000 0.748 227 D CB -0.492 40.044 40.800 -0.441 0.000 1.332 227 D HN 0.106 nan 8.370 nan 0.000 0.575 228 F N 0.569 120.269 119.950 -0.418 0.000 2.507 228 F HA 0.824 5.352 4.527 0.001 0.000 0.327 228 F C 0.711 176.320 175.800 -0.318 0.000 1.068 228 F CA -1.417 56.175 58.000 -0.680 0.000 0.965 228 F CB 1.935 39.961 39.000 -1.623 0.000 1.192 228 F HN 0.064 nan 8.300 nan 0.000 0.476 229 A N 1.126 124.000 122.820 0.089 0.000 2.365 229 A HA 0.812 5.133 4.320 0.001 0.000 0.318 229 A C -0.898 176.937 177.584 0.418 0.000 1.091 229 A CA -0.573 51.599 52.037 0.224 0.000 0.763 229 A CB 1.399 20.532 19.000 0.222 0.000 1.248 229 A HN 0.682 nan 8.150 nan 0.000 0.442 230 T N 1.444 116.211 114.554 0.355 0.000 2.879 230 T HA 0.523 4.873 4.350 0.001 0.000 0.290 230 T C -0.808 174.030 174.700 0.231 0.000 0.993 230 T CA -0.370 61.965 62.100 0.390 0.000 0.975 230 T CB 1.277 70.378 68.868 0.389 0.000 0.981 230 T HN 1.385 nan 8.240 nan 0.000 0.439 231 V N 4.972 125.004 119.914 0.197 0.000 2.459 231 V HA 0.747 4.868 4.120 0.001 0.000 0.295 231 V C -0.944 175.241 176.094 0.152 0.000 1.029 231 V CA -0.725 61.657 62.300 0.137 0.000 0.874 231 V CB 0.735 32.614 31.823 0.092 0.000 0.985 231 V HN 0.864 nan 8.190 nan 0.000 0.438 232 I N 6.107 126.782 120.570 0.175 0.000 2.404 232 I HA 0.533 4.703 4.170 0.001 0.000 0.293 232 I C 0.329 176.598 176.117 0.254 0.000 0.992 232 I CA -0.402 61.034 61.300 0.226 0.000 1.149 232 I CB 2.387 40.562 38.000 0.292 0.000 1.315 232 I HN 0.856 nan 8.210 nan 0.000 0.446 233 T N 3.138 117.770 114.554 0.131 0.000 2.925 233 T HA 0.787 5.138 4.350 0.001 0.000 0.285 233 T C -0.583 173.995 174.700 -0.202 0.000 1.021 233 T CA -0.782 61.327 62.100 0.015 0.000 1.042 233 T CB 2.189 71.064 68.868 0.012 0.000 1.037 233 T HN 0.452 nan 8.240 nan 0.000 0.481 234 M N 2.640 121.983 119.600 -0.429 0.000 2.324 234 M HA 0.431 4.912 4.480 0.001 0.000 0.288 234 M C -1.658 174.388 176.300 -0.424 0.000 1.097 234 M CA -0.653 54.248 55.300 -0.665 0.000 0.928 234 M CB 2.020 33.601 32.600 -1.699 0.000 1.648 234 M HN 0.820 nan 8.290 nan 0.000 0.460 235 D N 2.791 123.008 120.400 -0.305 0.000 2.390 235 D HA 0.186 4.826 4.640 0.001 0.000 0.249 235 D C 0.476 176.661 176.300 -0.191 0.000 1.144 235 D CA 0.433 54.313 54.000 -0.199 0.000 0.880 235 D CB 1.022 41.736 40.800 -0.143 0.000 1.182 235 D HN 0.723 nan 8.370 nan 0.000 0.451 236 R N 2.520 122.943 120.500 -0.130 0.000 2.237 236 R HA -0.011 4.330 4.340 0.001 0.000 0.219 236 R C 1.188 177.449 176.300 -0.064 0.000 1.080 236 R CA 0.646 56.695 56.100 -0.085 0.000 0.995 236 R CB 0.181 30.454 30.300 -0.045 0.000 0.875 236 R HN 0.427 nan 8.270 nan 0.000 0.462 237 K N 0.397 120.756 120.400 -0.069 0.000 2.393 237 K HA 0.160 4.481 4.320 0.001 0.000 0.193 237 K C 0.469 177.039 176.600 -0.050 0.000 1.026 237 K CA 0.067 56.325 56.287 -0.049 0.000 1.064 237 K CB 0.594 33.069 32.500 -0.043 0.000 0.833 237 K HN 0.034 nan 8.250 nan 0.000 0.521 238 A N 1.682 124.458 122.820 -0.073 0.000 2.566 238 A HA -0.028 4.293 4.320 0.001 0.000 0.245 238 A C 1.549 179.112 177.584 -0.034 0.000 1.056 238 A CA 0.462 52.460 52.037 -0.065 0.000 0.757 238 A CB 0.331 19.268 19.000 -0.104 0.000 0.979 238 A HN 0.238 nan 8.150 nan 0.000 0.508 239 S N 1.794 117.483 115.700 -0.019 0.000 2.370 239 S HA -0.136 4.335 4.470 0.001 0.000 0.226 239 S C 1.102 175.708 174.600 0.010 0.000 1.033 239 S CA 1.726 59.924 58.200 -0.004 0.000 1.011 239 S CB -0.223 62.977 63.200 -0.001 0.000 0.852 239 S HN 0.725 nan 8.310 nan 0.000 0.457 240 K N 1.286 121.695 120.400 0.015 0.000 2.281 240 K HA 0.208 4.529 4.320 0.001 0.000 0.272 240 K C -0.231 176.408 176.600 0.066 0.000 1.048 240 K CA -0.405 55.906 56.287 0.041 0.000 0.898 240 K CB 0.605 33.131 32.500 0.044 0.000 1.128 240 K HN 0.168 nan 8.250 nan 0.000 0.460 241 Q N 2.555 122.416 119.800 0.102 0.000 2.217 241 Q HA 0.091 4.431 4.340 0.001 0.000 0.226 241 Q C -0.788 175.424 176.000 0.353 0.000 0.875 241 Q CA 0.068 55.989 55.803 0.197 0.000 0.974 241 Q CB 0.908 29.744 28.738 0.165 0.000 1.079 241 Q HN 0.535 nan 8.270 nan 0.000 0.463 242 Q N -0.164 119.792 119.800 0.260 0.000 2.365 242 Q HA 0.541 4.881 4.340 0.001 0.000 0.269 242 Q C -0.861 175.288 176.000 0.248 0.000 1.061 242 Q CA -0.076 55.858 55.803 0.218 0.000 0.816 242 Q CB 2.313 31.117 28.738 0.109 0.000 1.325 242 Q HN -0.146 nan 8.270 nan 0.000 0.446 243 T N 1.785 116.478 114.554 0.231 0.000 2.921 243 T HA 0.522 4.873 4.350 0.001 0.000 0.297 243 T C -0.788 173.990 174.700 0.130 0.000 1.013 243 T CA -0.908 61.333 62.100 0.234 0.000 0.990 243 T CB 0.887 70.019 68.868 0.439 0.000 1.023 243 T HN 0.381 nan 8.240 nan 0.000 0.447 244 N N 2.140 120.907 118.700 0.113 0.000 2.487 244 N HA 0.682 5.423 4.740 0.001 0.000 0.292 244 N C -0.946 174.626 175.510 0.104 0.000 1.108 244 N CA -0.491 52.612 53.050 0.089 0.000 0.956 244 N CB 2.128 40.656 38.487 0.070 0.000 1.176 244 N HN 0.610 nan 8.380 nan 0.000 0.484 245 I N 0.334 120.973 120.570 0.116 0.000 2.692 245 I HA 0.231 4.401 4.170 0.001 0.000 0.293 245 I C -1.507 174.714 176.117 0.174 0.000 1.200 245 I CA -0.664 60.714 61.300 0.131 0.000 1.036 245 I CB 2.009 40.077 38.000 0.114 0.000 1.258 245 I HN 0.280 nan 8.210 nan 0.000 0.421 246 D N 6.637 127.128 120.400 0.152 0.000 2.185 246 D HA 0.500 5.141 4.640 0.001 0.000 0.247 246 D C -0.945 175.478 176.300 0.204 0.000 1.027 246 D CA -0.169 53.928 54.000 0.161 0.000 0.861 246 D CB 2.874 43.736 40.800 0.104 0.000 1.202 246 D HN 0.123 nan 8.370 nan 0.000 0.453 247 V N 2.760 122.827 119.914 0.255 0.000 2.531 247 V HA 0.385 4.506 4.120 0.001 0.000 0.301 247 V C -0.421 175.836 176.094 0.272 0.000 1.034 247 V CA -0.701 61.774 62.300 0.292 0.000 0.865 247 V CB 1.640 33.681 31.823 0.363 0.000 0.995 247 V HN 0.337 nan 8.190 nan 0.000 0.424 248 I N 4.963 125.713 120.570 0.299 0.000 2.436 248 I HA 0.473 4.644 4.170 0.001 0.000 0.289 248 I C -0.647 175.744 176.117 0.457 0.000 1.010 248 I CA -0.373 61.102 61.300 0.291 0.000 1.098 248 I CB 1.549 39.663 38.000 0.189 0.000 1.266 248 I HN 0.450 nan 8.210 nan 0.000 0.434 249 Y N 3.987 124.373 120.300 0.142 0.000 2.387 249 Y HA 0.636 5.186 4.550 0.001 0.000 0.336 249 Y C 0.214 176.202 175.900 0.146 0.000 1.067 249 Y CA -0.610 57.591 58.100 0.168 0.000 1.114 249 Y CB 1.890 40.439 38.460 0.148 0.000 1.208 249 Y HN 0.529 nan 8.280 nan 0.000 0.458 250 E N 2.765 123.128 120.200 0.272 0.000 2.390 250 E HA 0.441 4.792 4.350 0.001 0.000 0.277 250 E C -1.661 175.037 176.600 0.164 0.000 0.939 250 E CA -1.064 55.448 56.400 0.187 0.000 0.769 250 E CB 2.247 32.029 29.700 0.137 0.000 1.251 250 E HN 0.633 nan 8.360 nan 0.000 0.450 251 R N 2.585 123.138 120.500 0.088 0.000 2.575 251 R HA 0.520 4.860 4.340 0.001 0.000 0.293 251 R C -1.883 174.382 176.300 -0.058 0.000 0.983 251 R CA -0.580 55.510 56.100 -0.017 0.000 0.887 251 R CB 1.743 32.047 30.300 0.007 0.000 1.184 251 R HN 0.270 nan 8.270 nan 0.000 0.445 252 V N 4.928 124.759 119.914 -0.139 0.000 2.417 252 V HA 0.538 4.658 4.120 0.001 0.000 0.291 252 V C -0.133 175.837 176.094 -0.206 0.000 1.024 252 V CA -0.734 61.492 62.300 -0.123 0.000 0.861 252 V CB 1.654 33.409 31.823 -0.113 0.000 0.985 252 V HN 0.737 nan 8.190 nan 0.000 0.436 253 R N 2.435 122.855 120.500 -0.132 0.000 2.562 253 R HA 0.581 4.922 4.340 0.001 0.000 0.298 253 R C -1.306 174.843 176.300 -0.251 0.000 0.961 253 R CA -0.842 55.150 56.100 -0.180 0.000 0.881 253 R CB 1.890 32.226 30.300 0.059 0.000 1.159 253 R HN 0.631 nan 8.270 nan 0.000 0.450 254 D N 0.114 120.147 120.400 -0.611 0.000 2.437 254 D HA 0.167 4.808 4.640 0.001 0.000 0.259 254 D C -0.851 175.368 176.300 -0.135 0.000 1.118 254 D CA -0.077 53.624 54.000 -0.498 0.000 1.017 254 D CB 0.979 41.336 40.800 -0.738 0.000 1.120 254 D HN 0.279 nan 8.370 nan 0.000 0.541 255 D N 0.407 120.842 120.400 0.059 0.000 2.462 255 D HA 0.117 4.758 4.640 0.001 0.000 0.245 255 D C -1.534 175.046 176.300 0.465 0.000 1.122 255 D CA -0.512 53.653 54.000 0.275 0.000 0.864 255 D CB 0.243 41.050 40.800 0.012 0.000 1.098 255 D HN 0.291 nan 8.370 nan 0.000 0.541 256 Y N 3.473 124.063 120.300 0.482 0.000 2.385 256 Y HA 0.318 4.868 4.550 0.001 0.000 0.341 256 Y C -0.368 175.766 175.900 0.390 0.000 0.965 256 Y CA -0.509 57.853 58.100 0.437 0.000 1.180 256 Y CB 0.721 39.462 38.460 0.468 0.000 1.139 256 Y HN 0.207 nan 8.280 nan 0.000 0.502 257 Q N 6.177 125.956 119.800 -0.035 0.000 2.245 257 Q HA 0.556 4.897 4.340 0.001 0.000 0.256 257 Q C -1.359 174.585 176.000 -0.094 0.000 0.942 257 Q CA -0.936 54.891 55.803 0.040 0.000 0.896 257 Q CB 2.647 31.453 28.738 0.114 0.000 1.272 257 Q HN 0.693 nan 8.270 nan 0.000 0.442 258 L N 3.546 124.815 121.223 0.077 0.000 2.356 258 L HA 0.494 4.835 4.340 0.001 0.000 0.277 258 L C -0.767 176.275 176.870 0.287 0.000 0.996 258 L CA -0.819 54.048 54.840 0.045 0.000 0.822 258 L CB 1.309 43.183 42.059 -0.307 0.000 1.256 258 L HN 0.725 nan 8.230 nan 0.000 0.413 259 H N 1.999 121.233 119.070 0.274 0.000 2.851 259 H HA 0.206 4.762 4.556 0.001 0.000 0.372 259 H C -1.821 173.740 175.328 0.389 0.000 1.158 259 H CA -0.909 55.341 56.048 0.338 0.000 1.159 259 H CB 1.826 31.694 29.762 0.176 0.000 1.757 259 H HN 0.728 nan 8.280 nan 0.000 0.546 260 W N 6.993 128.256 121.300 -0.060 0.000 2.357 260 W HA 0.127 4.789 4.660 0.002 0.000 0.317 260 W C 0.331 176.639 176.519 -0.352 0.000 1.101 260 W CA 0.282 57.317 57.345 -0.516 0.000 1.380 260 W CB 1.168 30.177 29.460 -0.751 0.000 1.266 260 W HN 0.959 nan 8.180 nan 0.000 0.419 261 T N 0.698 114.773 114.554 -0.799 0.000 2.545 261 T HA -0.227 4.124 4.350 0.001 0.000 0.261 261 T C 1.326 175.773 174.700 -0.423 0.000 1.097 261 T CA 3.006 64.805 62.100 -0.501 0.000 1.189 261 T CB -0.397 68.159 68.868 -0.521 0.000 0.863 261 T HN 0.632 nan 8.240 nan 0.000 0.405 262 S N -1.531 113.704 115.700 -0.775 0.000 1.936 262 S HA 0.026 4.497 4.470 0.001 0.000 0.184 262 S C 1.329 175.747 174.600 -0.303 0.000 0.757 262 S CA 0.570 58.612 58.200 -0.264 0.000 1.740 262 S CB -0.767 62.382 63.200 -0.086 0.000 1.156 262 S HN 0.867 nan 8.310 nan 0.000 0.474 263 T N 0.138 114.249 114.554 -0.738 0.000 2.980 263 T HA 0.394 4.745 4.350 0.001 0.000 0.252 263 T C 0.322 174.496 174.700 -0.876 0.000 0.962 263 T CA 0.620 62.402 62.100 -0.529 0.000 0.932 263 T CB -0.041 68.629 68.868 -0.329 0.000 1.188 263 T HN 0.707 nan 8.240 nan 0.000 0.500 264 N N -0.878 116.980 118.700 -1.402 0.000 3.277 264 N HA 0.211 4.952 4.740 0.001 0.000 0.278 264 N C -1.895 172.892 175.510 -1.206 0.000 1.544 264 N CA -0.866 51.483 53.050 -1.168 0.000 0.869 264 N CB 0.369 38.544 38.487 -0.520 0.000 1.584 264 N HN 0.297 nan 8.380 nan 0.000 0.564 265 W N 0.335 121.416 121.300 -0.366 0.000 2.376 265 W HA 0.516 5.177 4.660 0.001 0.000 0.322 265 W C 0.589 176.984 176.519 -0.206 0.000 1.160 265 W CA -0.422 56.803 57.345 -0.199 0.000 1.218 265 W CB 1.192 30.651 29.460 -0.001 0.000 1.205 265 W HN 0.322 nan 8.180 nan 0.000 0.559 266 K N 1.974 122.392 120.400 0.030 0.000 2.443 266 K HA 0.640 4.960 4.320 0.001 0.000 0.252 266 K C -0.307 176.335 176.600 0.070 0.000 0.933 266 K CA -0.649 55.608 56.287 -0.050 0.000 0.792 266 K CB 1.432 33.813 32.500 -0.197 0.000 1.185 266 K HN 0.650 nan 8.250 nan 0.000 0.425 267 G N 0.839 109.664 108.800 0.042 0.000 2.432 267 G HA2 0.534 4.495 3.960 0.001 0.000 0.331 267 G HA3 0.534 4.495 3.960 0.001 0.000 0.331 267 G C -1.204 173.771 174.900 0.124 0.000 1.170 267 G CA -0.336 44.748 45.100 -0.027 0.000 0.943 267 G HN 0.424 nan 8.290 nan 0.000 0.483 268 T N -0.539 114.031 114.554 0.026 0.000 2.916 268 T HA 0.561 4.912 4.350 0.001 0.000 0.305 268 T C -1.338 173.480 174.700 0.196 0.000 1.119 268 T CA -0.768 61.477 62.100 0.241 0.000 1.008 268 T CB 1.765 70.766 68.868 0.221 0.000 1.129 268 T HN 0.628 nan 8.240 nan 0.000 0.480 269 N N 1.344 120.233 118.700 0.315 0.000 2.352 269 N HA 0.536 5.276 4.740 0.001 0.000 0.291 269 N C -1.361 174.285 175.510 0.227 0.000 1.040 269 N CA -0.376 52.904 53.050 0.383 0.000 0.864 269 N CB 1.969 40.780 38.487 0.539 0.000 1.440 269 N HN 0.476 nan 8.380 nan 0.000 0.483 270 T N 2.915 117.564 114.554 0.160 0.000 2.749 270 T HA 0.322 4.673 4.350 0.001 0.000 0.287 270 T C -0.193 174.484 174.700 -0.039 0.000 0.970 270 T CA -0.535 61.577 62.100 0.021 0.000 0.980 270 T CB 0.522 69.351 68.868 -0.064 0.000 0.924 270 T HN 0.324 nan 8.240 nan 0.000 0.456 271 K N 2.521 122.893 120.400 -0.048 0.000 2.326 271 K HA 0.150 4.471 4.320 0.001 0.000 0.275 271 K C -0.133 176.366 176.600 -0.168 0.000 1.018 271 K CA -0.537 55.695 56.287 -0.091 0.000 0.962 271 K CB 0.322 32.797 32.500 -0.041 0.000 0.953 271 K HN 0.568 nan 8.250 nan 0.000 0.475 272 D N 1.875 122.153 120.400 -0.203 0.000 2.704 272 D HA -0.174 4.467 4.640 0.001 0.000 0.232 272 D C 0.535 176.666 176.300 -0.282 0.000 1.183 272 D CA 0.872 54.749 54.000 -0.204 0.000 0.647 272 D CB -0.624 40.095 40.800 -0.136 0.000 1.013 272 D HN 0.470 nan 8.370 nan 0.000 0.415 273 K N -0.693 119.440 120.400 -0.446 0.000 2.103 273 K HA -0.021 4.299 4.320 0.001 0.000 0.204 273 K C 0.168 176.235 176.600 -0.889 0.000 1.052 273 K CA 1.169 56.949 56.287 -0.844 0.000 0.945 273 K CB 0.355 31.962 32.500 -1.488 0.000 0.722 273 K HN 0.380 nan 8.250 nan 0.000 0.443 274 W N -0.527 120.680 121.300 -0.155 0.000 3.032 274 W HA 0.380 5.041 4.660 0.001 0.000 0.335 274 W C -1.042 175.404 176.519 -0.122 0.000 1.154 274 W CA -0.810 56.454 57.345 -0.135 0.000 1.204 274 W CB 1.458 30.823 29.460 -0.158 0.000 1.416 274 W HN -0.344 nan 8.180 nan 0.000 0.521 275 T N 2.224 116.861 114.554 0.138 0.000 2.881 275 T HA 0.206 4.556 4.350 0.001 0.000 0.291 275 T C -0.875 173.862 174.700 0.061 0.000 0.990 275 T CA -0.558 61.579 62.100 0.061 0.000 0.976 275 T CB 1.445 70.329 68.868 0.027 0.000 0.970 275 T HN 0.093 nan 8.240 nan 0.000 0.438 276 D N 3.022 123.450 120.400 0.047 0.000 2.373 276 D HA 0.261 4.902 4.640 0.001 0.000 0.227 276 D C 0.097 176.433 176.300 0.060 0.000 1.091 276 D CA -0.440 53.585 54.000 0.042 0.000 0.840 276 D CB 1.672 42.490 40.800 0.030 0.000 1.060 276 D HN 0.316 nan 8.370 nan 0.000 0.502 277 R N 1.110 121.643 120.500 0.055 0.000 2.393 277 R HA 0.365 4.706 4.340 0.001 0.000 0.315 277 R C -1.025 175.313 176.300 0.062 0.000 0.952 277 R CA -0.521 55.622 56.100 0.071 0.000 0.842 277 R CB 1.153 31.488 30.300 0.060 0.000 1.163 277 R HN 0.236 nan 8.270 nan 0.000 0.450 278 S N 2.736 118.489 115.700 0.089 0.000 2.566 278 S HA 0.321 4.791 4.470 0.001 0.000 0.324 278 S C -1.033 173.607 174.600 0.067 0.000 1.081 278 S CA -0.432 57.798 58.200 0.052 0.000 1.105 278 S CB 1.252 64.472 63.200 0.032 0.000 0.981 278 S HN 0.606 nan 8.310 nan 0.000 0.464 279 S N 3.378 119.100 115.700 0.037 0.000 2.593 279 S HA 0.679 5.150 4.470 0.001 0.000 0.297 279 S C -0.981 173.615 174.600 -0.007 0.000 1.112 279 S CA -0.495 57.732 58.200 0.044 0.000 1.043 279 S CB 1.312 64.537 63.200 0.042 0.000 1.054 279 S HN 0.845 nan 8.310 nan 0.000 0.516 280 E N 1.307 121.505 120.200 -0.002 0.000 2.347 280 E HA 0.305 4.656 4.350 0.001 0.000 0.285 280 E C -1.366 175.156 176.600 -0.130 0.000 0.925 280 E CA -0.566 55.763 56.400 -0.119 0.000 0.779 280 E CB 1.379 30.956 29.700 -0.206 0.000 1.233 280 E HN 0.648 nan 8.360 nan 0.000 0.414 281 R N 3.505 123.884 120.500 -0.203 0.000 2.368 281 R HA 0.446 4.786 4.340 0.001 0.000 0.302 281 R C -1.497 174.634 176.300 -0.281 0.000 1.002 281 R CA -0.142 55.886 56.100 -0.120 0.000 0.929 281 R CB 0.695 30.962 30.300 -0.054 0.000 1.073 281 R HN 0.431 nan 8.270 nan 0.000 0.464 282 Y N 2.033 122.325 120.300 -0.013 0.000 2.524 282 Y HA 0.417 4.968 4.550 0.001 0.000 0.344 282 Y C -0.479 175.395 175.900 -0.043 0.000 1.012 282 Y CA -0.982 57.096 58.100 -0.036 0.000 1.068 282 Y CB 1.997 40.425 38.460 -0.054 0.000 1.249 282 Y HN 0.377 nan 8.280 nan 0.000 0.468 283 K N 2.295 122.753 120.400 0.097 0.000 2.274 283 K HA 0.541 4.862 4.320 0.001 0.000 0.262 283 K C -1.361 175.216 176.600 -0.038 0.000 0.961 283 K CA -0.242 56.061 56.287 0.027 0.000 0.833 283 K CB 1.148 33.653 32.500 0.007 0.000 1.102 283 K HN 0.503 nan 8.250 nan 0.000 0.436 284 I N 2.160 122.683 120.570 -0.078 0.000 2.330 284 I HA 0.176 4.347 4.170 0.001 0.000 0.289 284 I C -0.421 175.562 176.117 -0.224 0.000 1.001 284 I CA -0.485 60.681 61.300 -0.224 0.000 1.193 284 I CB 1.269 39.039 38.000 -0.383 0.000 1.345 284 I HN 0.444 nan 8.210 nan 0.000 0.461 285 D N 6.085 126.348 120.400 -0.227 0.000 2.427 285 D HA 0.139 4.780 4.640 0.001 0.000 0.226 285 D C 0.272 176.410 176.300 -0.271 0.000 1.076 285 D CA -0.421 53.481 54.000 -0.163 0.000 0.849 285 D CB 0.812 41.533 40.800 -0.131 0.000 1.052 285 D HN 0.396 nan 8.370 nan 0.000 0.515 286 W N 2.358 123.646 121.300 -0.019 0.000 2.699 286 W HA 0.065 4.726 4.660 0.001 0.000 0.249 286 W C 1.900 178.347 176.519 -0.120 0.000 1.280 286 W CA -0.035 57.296 57.345 -0.023 0.000 1.345 286 W CB 0.379 29.889 29.460 0.082 0.000 1.128 286 W HN 0.479 nan 8.180 nan 0.000 0.642 287 E N 0.135 120.374 120.200 0.065 0.000 2.127 287 E HA -0.050 4.301 4.350 0.001 0.000 0.191 287 E C 1.808 178.356 176.600 -0.087 0.000 0.964 287 E CA 0.712 57.118 56.400 0.010 0.000 0.832 287 E CB 0.010 29.727 29.700 0.028 0.000 0.790 287 E HN 0.205 nan 8.360 nan 0.000 0.465 288 K N 0.643 120.954 120.400 -0.149 0.000 2.361 288 K HA 0.038 4.359 4.320 0.001 0.000 0.196 288 K C -0.301 176.100 176.600 -0.332 0.000 1.039 288 K CA 0.255 56.435 56.287 -0.178 0.000 1.001 288 K CB 0.343 32.761 32.500 -0.137 0.000 0.795 288 K HN 0.011 nan 8.250 nan 0.000 0.495 289 E N 1.562 121.381 120.200 -0.635 0.000 2.252 289 E HA -0.200 4.150 4.350 0.001 0.000 0.199 289 E C -1.129 174.855 176.600 -1.026 0.000 1.352 289 E CA 0.667 56.237 56.400 -1.384 0.000 0.682 289 E CB -1.365 27.882 29.700 -0.754 0.000 1.142 289 E HN 0.566 nan 8.360 nan 0.000 0.367 290 E N -0.236 119.514 120.200 -0.750 0.000 2.392 290 E HA 0.674 5.025 4.350 0.001 0.000 0.279 290 E C -0.662 175.818 176.600 -0.200 0.000 0.964 290 E CA -1.010 55.297 56.400 -0.156 0.000 0.777 290 E CB 1.640 31.303 29.700 -0.061 0.000 1.249 290 E HN 0.033 nan 8.360 nan 0.000 0.449 291 M N 1.800 121.146 119.600 -0.424 0.000 2.456 291 M HA 0.467 4.948 4.480 0.001 0.000 0.324 291 M C -0.950 175.288 176.300 -0.105 0.000 1.124 291 M CA -0.404 54.631 55.300 -0.442 0.000 0.959 291 M CB 2.378 34.396 32.600 -0.970 0.000 1.692 291 M HN 0.901 nan 8.290 nan 0.000 0.444 292 T N -0.429 114.129 114.554 0.005 0.000 2.865 292 T HA 0.792 5.142 4.350 0.001 0.000 0.294 292 T C -1.046 173.713 174.700 0.098 0.000 1.119 292 T CA -0.926 61.215 62.100 0.069 0.000 1.007 292 T CB 2.044 70.925 68.868 0.021 0.000 1.225 292 T HN 0.788 nan 8.240 nan 0.000 0.515 293 N N 0.000 118.712 118.700 0.020 0.000 1.763 293 N HA 0.000 4.741 4.740 0.001 0.000 0.220 293 N CA 0.000 52.967 53.050 -0.139 0.000 0.885 293 N CB 0.000 38.263 38.487 -0.373 0.000 1.341 293 N HN 0.000 nan 8.380 nan 0.000 0.667