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 1zds_1_B DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WHVVSGGNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PHLIGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSG 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.604 177.584 0.033 0.000 1.274 4 A CA 0.000 52.073 52.037 0.060 0.000 0.836 4 A CB 0.000 19.069 19.000 0.114 0.000 0.831 5 T N -0.022 114.536 114.554 0.007 0.000 2.788 5 T HA 0.599 4.949 4.350 0.000 0.000 0.287 5 T C 1.575 176.256 174.700 -0.032 0.000 1.007 5 T CA 0.303 62.399 62.100 -0.007 0.000 1.005 5 T CB 1.223 70.085 68.868 -0.009 0.000 1.012 5 T HN 1.950 nan 8.240 nan 0.000 0.530 6 A N 0.826 123.625 122.820 -0.035 0.000 1.940 6 A HA 0.147 4.467 4.320 0.000 0.000 0.219 6 A C 2.641 180.185 177.584 -0.066 0.000 1.176 6 A CA 1.895 53.898 52.037 -0.056 0.000 0.631 6 A CB -1.568 17.408 19.000 -0.041 0.000 0.814 6 A HN 1.233 nan 8.150 nan 0.000 0.446 7 A N -0.507 122.285 122.820 -0.047 0.000 1.930 7 A HA -0.127 4.193 4.320 0.000 0.000 0.217 7 A C 1.910 179.462 177.584 -0.053 0.000 1.175 7 A CA 1.734 53.744 52.037 -0.045 0.000 0.627 7 A CB -0.464 18.518 19.000 -0.031 0.000 0.815 7 A HN 0.592 nan 8.150 nan 0.000 0.443 8 E N -0.258 119.913 120.200 -0.048 0.000 2.077 8 E HA -0.148 4.202 4.350 0.000 0.000 0.193 8 E C 1.778 178.329 176.600 -0.082 0.000 0.989 8 E CA 1.433 57.806 56.400 -0.046 0.000 0.800 8 E CB -0.251 29.435 29.700 -0.022 0.000 0.746 8 E HN 0.705 nan 8.360 nan 0.000 0.452 9 I N 0.463 120.951 120.570 -0.137 0.000 2.394 9 I HA -0.222 3.948 4.170 0.000 0.000 0.251 9 I C 2.306 178.298 176.117 -0.208 0.000 1.136 9 I CA 0.803 61.945 61.300 -0.264 0.000 1.425 9 I CB -0.183 37.562 38.000 -0.425 0.000 1.079 9 I HN 0.102 nan 8.210 nan 0.000 0.425 10 A N 0.620 123.354 122.820 -0.142 0.000 2.015 10 A HA -0.031 4.289 4.320 0.000 0.000 0.219 10 A C 2.420 179.952 177.584 -0.085 0.000 1.163 10 A CA 1.585 53.558 52.037 -0.108 0.000 0.646 10 A CB -0.553 18.398 19.000 -0.080 0.000 0.806 10 A HN 0.418 nan 8.150 nan 0.000 0.448 11 A N -0.709 122.066 122.820 -0.075 0.000 2.123 11 A HA 0.391 4.711 4.320 0.000 0.000 0.214 11 A C 0.956 178.507 177.584 -0.054 0.000 1.152 11 A CA -0.146 51.858 52.037 -0.055 0.000 0.728 11 A CB -0.331 18.644 19.000 -0.042 0.000 0.814 11 A HN 0.434 nan 8.150 nan 0.000 0.464 12 L N 1.521 122.703 121.223 -0.069 0.000 2.461 12 L HA 0.190 4.530 4.340 0.000 0.000 0.272 12 L C -1.878 174.960 176.870 -0.053 0.000 1.197 12 L CA -1.679 53.129 54.840 -0.054 0.000 0.836 12 L CB 0.152 42.175 42.059 -0.060 0.000 1.105 12 L HN 0.158 nan 8.230 nan 0.000 0.477 13 P HA 0.192 nan 4.420 nan 0.000 0.271 13 P C -1.045 176.225 177.300 -0.050 0.000 1.218 13 P CA -0.388 62.687 63.100 -0.042 0.000 0.780 13 P CB 0.814 32.494 31.700 -0.033 0.000 0.901 14 R N 1.359 121.823 120.500 -0.060 0.000 2.460 14 R HA 0.360 4.700 4.340 0.000 0.000 0.303 14 R C 0.023 176.274 176.300 -0.081 0.000 0.968 14 R CA -0.380 55.674 56.100 -0.076 0.000 0.889 14 R CB 1.324 31.576 30.300 -0.081 0.000 1.123 14 R HN 0.506 nan 8.270 nan 0.000 0.455 15 Q N 1.188 120.924 119.800 -0.107 0.000 2.337 15 Q HA 0.442 4.782 4.340 0.000 0.000 0.270 15 Q C -1.145 174.737 176.000 -0.196 0.000 1.043 15 Q CA -1.291 54.440 55.803 -0.121 0.000 0.794 15 Q CB 2.196 30.878 28.738 -0.094 0.000 1.281 15 Q HN 0.091 nan 8.270 nan 0.000 0.446 16 K N 2.423 122.719 120.400 -0.174 0.000 2.253 16 K HA 0.361 4.681 4.320 0.000 0.000 0.277 16 K C -1.427 175.031 176.600 -0.235 0.000 1.053 16 K CA -0.474 55.684 56.287 -0.214 0.000 0.892 16 K CB 1.139 33.560 32.500 -0.132 0.000 1.102 16 K HN 0.576 nan 8.250 nan 0.000 0.469 17 V N 4.002 123.679 119.914 -0.396 0.000 2.509 17 V HA 0.262 4.382 4.120 0.000 0.000 0.284 17 V C -0.145 175.841 176.094 -0.180 0.000 1.047 17 V CA -0.741 61.343 62.300 -0.361 0.000 0.952 17 V CB 1.311 32.719 31.823 -0.692 0.000 0.988 17 V HN 0.743 nan 8.190 nan 0.000 0.469 18 E N 3.524 123.679 120.200 -0.074 0.000 2.167 18 E HA 0.462 4.812 4.350 0.000 0.000 0.284 18 E C -0.627 176.020 176.600 0.078 0.000 1.016 18 E CA -0.116 56.294 56.400 0.017 0.000 0.817 18 E CB 1.019 30.738 29.700 0.032 0.000 1.080 18 E HN 0.503 nan 8.360 nan 0.000 0.397 19 L N 3.336 124.637 121.223 0.129 0.000 2.417 19 L HA 0.358 4.698 4.340 0.000 0.000 0.268 19 L C -0.016 176.971 176.870 0.195 0.000 1.158 19 L CA -0.628 54.330 54.840 0.197 0.000 0.819 19 L CB 0.625 42.801 42.059 0.195 0.000 1.112 19 L HN 0.342 nan 8.230 nan 0.000 0.458 20 V N -1.889 118.171 119.914 0.245 0.000 2.919 20 V HA 0.518 4.638 4.120 0.000 0.000 0.316 20 V C -0.660 175.579 176.094 0.243 0.000 1.077 20 V CA -1.092 61.340 62.300 0.219 0.000 0.977 20 V CB 1.940 33.898 31.823 0.224 0.000 1.039 20 V HN 0.525 nan 8.190 nan 0.000 0.441 21 D N 3.030 123.571 120.400 0.235 0.000 2.350 21 D HA 0.378 5.018 4.640 0.000 0.000 0.249 21 D C -2.508 173.969 176.300 0.294 0.000 1.119 21 D CA -1.120 53.022 54.000 0.238 0.000 0.886 21 D CB 1.163 42.084 40.800 0.202 0.000 1.195 21 D HN 0.499 nan 8.370 nan 0.000 0.437 22 P HA 0.036 nan 4.420 nan 0.000 0.266 22 P C -1.892 175.414 177.300 0.009 0.000 1.193 22 P CA -0.784 62.390 63.100 0.124 0.000 0.770 22 P CB 0.162 31.890 31.700 0.048 0.000 0.836 23 P HA 0.087 nan 4.420 nan 0.000 0.257 23 P C -0.351 176.849 177.300 -0.167 0.000 1.281 23 P CA 0.186 63.136 63.100 -0.249 0.000 0.826 23 P CB 0.083 31.536 31.700 -0.412 0.000 1.237 24 F N -0.026 120.033 119.950 0.182 0.000 2.403 24 F HA 0.290 4.817 4.527 0.000 0.000 0.320 24 F C 1.100 176.977 175.800 0.129 0.000 1.176 24 F CA -0.574 57.511 58.000 0.141 0.000 1.206 24 F CB 0.470 39.539 39.000 0.116 0.000 1.235 24 F HN -0.355 nan 8.300 nan 0.000 0.565 25 V N 0.392 120.470 119.914 0.274 0.000 2.735 25 V HA 0.216 4.336 4.120 0.000 0.000 0.310 25 V C -0.110 176.083 176.094 0.165 0.000 1.061 25 V CA -1.105 61.281 62.300 0.144 0.000 0.913 25 V CB 1.590 33.430 31.823 0.028 0.000 1.005 25 V HN 0.804 nan 8.190 nan 0.000 0.428 26 H N 2.593 121.794 119.070 0.218 0.000 2.836 26 H HA 0.470 5.026 4.556 0.000 0.000 0.368 26 H C 0.260 175.770 175.328 0.304 0.000 1.164 26 H CA 0.014 56.196 56.048 0.223 0.000 1.425 26 H CB 0.889 30.781 29.762 0.217 0.000 1.414 26 H HN 0.808 nan 8.280 nan 0.000 0.614 27 A N 3.559 126.589 122.820 0.351 0.000 2.567 27 A HA 0.119 4.439 4.320 0.000 0.000 0.240 27 A C 0.183 177.992 177.584 0.376 0.000 1.053 27 A CA 0.471 52.658 52.037 0.250 0.000 0.755 27 A CB -0.554 18.541 19.000 0.159 0.000 0.978 27 A HN 1.020 nan 8.150 nan 0.000 0.507 28 H N -0.215 118.923 119.070 0.114 0.000 2.960 28 H HA 0.728 5.284 4.556 -0.000 0.000 0.323 28 H C -0.882 174.506 175.328 0.100 0.000 1.326 28 H CA -0.362 55.768 56.048 0.137 0.000 1.124 28 H CB 0.804 30.625 29.762 0.098 0.000 1.853 28 H HN 0.766 nan 8.280 nan 0.000 0.536 29 S N -0.150 115.648 115.700 0.163 0.000 2.501 29 S HA 0.234 4.704 4.470 0.000 0.000 0.301 29 S C 0.607 175.338 174.600 0.217 0.000 1.096 29 S CA -0.766 57.467 58.200 0.054 0.000 1.063 29 S CB 2.847 66.070 63.200 0.039 0.000 1.042 29 S HN 0.715 nan 8.310 nan 0.000 0.494 30 Q N 0.802 120.629 119.800 0.044 0.000 2.049 30 Q HA 0.071 4.411 4.340 0.000 0.000 0.198 30 Q C 0.099 176.224 176.000 0.209 0.000 0.971 30 Q CA 0.981 56.831 55.803 0.078 0.000 0.833 30 Q CB -0.106 28.500 28.738 -0.219 0.000 0.896 30 Q HN 0.639 nan 8.270 nan 0.000 0.434 31 V N 1.624 121.571 119.914 0.054 0.000 2.498 31 V HA 0.294 4.414 4.120 0.000 0.000 0.279 31 V C -0.004 176.010 176.094 -0.133 0.000 1.048 31 V CA -0.652 61.648 62.300 -0.001 0.000 0.967 31 V CB 1.013 32.811 31.823 -0.043 0.000 0.988 31 V HN 0.255 nan 8.190 nan 0.000 0.473 32 A N 4.898 127.503 122.820 -0.359 0.000 2.477 32 A HA 0.311 4.631 4.320 0.000 0.000 0.246 32 A C 0.353 177.774 177.584 -0.272 0.000 1.078 32 A CA -0.249 51.403 52.037 -0.642 0.000 0.770 32 A CB 0.005 18.630 19.000 -0.625 0.000 1.011 32 A HN 0.864 nan 8.150 nan 0.000 0.494 33 E N 1.927 121.999 120.200 -0.215 0.000 2.055 33 E HA 0.486 4.836 4.350 0.000 0.000 0.274 33 E C 0.594 177.141 176.600 -0.090 0.000 0.949 33 E CA 0.250 56.583 56.400 -0.112 0.000 0.775 33 E CB 0.826 30.482 29.700 -0.073 0.000 1.097 33 E HN 1.337 nan 8.360 nan 0.000 0.404 34 G N 2.613 111.369 108.800 -0.073 0.000 2.615 34 G HA2 -0.161 3.799 3.960 0.000 0.000 0.218 34 G HA3 -0.161 3.799 3.960 0.000 0.000 0.218 34 G C 0.239 175.110 174.900 -0.049 0.000 1.339 34 G CA -0.693 44.376 45.100 -0.051 0.000 0.884 34 G HN 0.704 nan 8.290 nan 0.000 0.559 35 G N -0.142 108.639 108.800 -0.030 0.000 2.525 35 G HA2 0.692 4.652 3.960 0.000 0.000 0.287 35 G HA3 0.692 4.652 3.960 0.000 0.000 0.287 35 G C -2.242 172.654 174.900 -0.006 0.000 1.350 35 G CA -0.275 44.815 45.100 -0.016 0.000 1.039 35 G HN 0.703 nan 8.290 nan 0.000 0.513 36 P HA 0.160 nan 4.420 nan 0.000 0.264 36 P C -0.502 176.835 177.300 0.062 0.000 1.183 36 P CA 0.500 63.630 63.100 0.050 0.000 0.763 36 P CB 0.505 32.260 31.700 0.091 0.000 0.807 37 K N 1.037 121.479 120.400 0.070 0.000 2.385 37 K HA 0.500 4.820 4.320 0.000 0.000 0.248 37 K C -1.058 175.591 176.600 0.081 0.000 0.955 37 K CA -1.154 55.161 56.287 0.046 0.000 0.816 37 K CB 2.056 34.562 32.500 0.010 0.000 1.250 37 K HN 0.031 nan 8.250 nan 0.000 0.434 38 V N 2.750 122.675 119.914 0.018 0.000 2.353 38 V HA 0.118 4.238 4.120 0.000 0.000 0.264 38 V C -0.230 175.818 176.094 -0.077 0.000 1.049 38 V CA -0.691 61.603 62.300 -0.011 0.000 0.896 38 V CB 0.896 32.667 31.823 -0.086 0.000 1.025 38 V HN 0.412 nan 8.190 nan 0.000 0.475 39 V N 5.388 125.241 119.914 -0.101 0.000 2.383 39 V HA 0.352 4.473 4.120 0.000 0.000 0.275 39 V C 0.224 176.099 176.094 -0.364 0.000 1.036 39 V CA -0.613 61.547 62.300 -0.233 0.000 0.889 39 V CB 1.239 32.956 31.823 -0.178 0.000 0.985 39 V HN 0.870 nan 8.190 nan 0.000 0.459 40 E N 4.425 124.337 120.200 -0.481 0.000 2.166 40 E HA 0.622 4.972 4.350 0.000 0.000 0.275 40 E C -1.423 174.813 176.600 -0.606 0.000 0.941 40 E CA -0.284 55.888 56.400 -0.381 0.000 0.784 40 E CB 1.783 31.352 29.700 -0.218 0.000 1.115 40 E HN 0.545 nan 8.360 nan 0.000 0.399 41 F N 0.483 120.390 119.950 -0.071 0.000 2.563 41 F HA 0.437 4.964 4.527 0.000 0.000 0.316 41 F C 0.216 176.001 175.800 -0.024 0.000 1.076 41 F CA -0.749 57.216 58.000 -0.058 0.000 0.921 41 F CB 2.418 41.383 39.000 -0.058 0.000 1.209 41 F HN 0.162 nan 8.300 nan 0.000 0.462 42 T N 3.647 118.312 114.554 0.185 0.000 2.861 42 T HA 0.659 5.009 4.350 0.000 0.000 0.287 42 T C -0.655 174.121 174.700 0.128 0.000 1.003 42 T CA -0.669 61.505 62.100 0.124 0.000 0.977 42 T CB 1.228 70.141 68.868 0.075 0.000 0.996 42 T HN 0.406 nan 8.240 nan 0.000 0.448 43 M N 2.875 122.545 119.600 0.118 0.000 2.326 43 M HA 0.441 4.921 4.480 0.000 0.000 0.292 43 M C -1.136 175.238 176.300 0.123 0.000 1.081 43 M CA -0.950 54.427 55.300 0.129 0.000 0.919 43 M CB 2.496 35.184 32.600 0.146 0.000 1.634 43 M HN 0.245 nan 8.290 nan 0.000 0.451 44 V N 4.322 124.296 119.914 0.101 0.000 2.439 44 V HA 0.421 4.541 4.120 0.000 0.000 0.282 44 V C 0.051 176.171 176.094 0.044 0.000 1.039 44 V CA -0.559 61.782 62.300 0.068 0.000 0.913 44 V CB 1.530 33.383 31.823 0.050 0.000 0.983 44 V HN 0.688 nan 8.190 nan 0.000 0.460 45 I N 4.796 125.355 120.570 -0.018 0.000 2.416 45 I HA 0.262 4.432 4.170 0.000 0.000 0.288 45 I C 0.263 176.296 176.117 -0.140 0.000 1.051 45 I CA 0.043 61.241 61.300 -0.170 0.000 1.375 45 I CB 0.557 38.346 38.000 -0.351 0.000 1.407 45 I HN 0.521 nan 8.210 nan 0.000 0.516 46 E N 6.651 126.765 120.200 -0.144 0.000 2.155 46 E HA 0.269 4.619 4.350 0.000 0.000 0.264 46 E C -0.812 175.715 176.600 -0.122 0.000 0.886 46 E CA -0.549 55.797 56.400 -0.091 0.000 0.752 46 E CB 1.412 31.089 29.700 -0.038 0.000 1.133 46 E HN 0.492 nan 8.360 nan 0.000 0.414 47 E N 2.847 122.997 120.200 -0.082 0.000 2.265 47 E HA 0.120 4.470 4.350 0.000 0.000 0.272 47 E C -0.403 176.197 176.600 -0.001 0.000 1.067 47 E CA 0.158 56.535 56.400 -0.039 0.000 0.900 47 E CB 0.388 30.105 29.700 0.028 0.000 1.017 47 E HN 0.292 nan 8.360 nan 0.000 0.431 48 K N 1.742 122.134 120.400 -0.013 0.000 2.546 48 K HA 0.402 4.722 4.320 0.000 0.000 0.264 48 K C -1.039 175.516 176.600 -0.075 0.000 0.937 48 K CA -1.069 55.205 56.287 -0.022 0.000 0.833 48 K CB 1.620 34.101 32.500 -0.032 0.000 1.378 48 K HN 0.001 nan 8.250 nan 0.000 0.432 49 K N 2.453 122.774 120.400 -0.131 0.000 2.379 49 K HA 0.279 4.599 4.320 0.000 0.000 0.284 49 K C -0.026 176.474 176.600 -0.167 0.000 1.044 49 K CA -0.310 55.830 56.287 -0.245 0.000 0.974 49 K CB 0.183 32.522 32.500 -0.269 0.000 0.962 49 K HN 0.660 nan 8.250 nan 0.000 0.474 50 I N -0.932 119.522 120.570 -0.193 0.000 2.646 50 I HA 0.454 4.624 4.170 0.000 0.000 0.299 50 I C -0.632 175.358 176.117 -0.212 0.000 1.036 50 I CA -1.302 59.900 61.300 -0.165 0.000 1.074 50 I CB 1.886 39.806 38.000 -0.133 0.000 1.258 50 I HN 0.082 nan 8.210 nan 0.000 0.430 51 V N 5.892 125.704 119.914 -0.170 0.000 2.394 51 V HA 0.281 4.401 4.120 0.000 0.000 0.282 51 V C 0.919 176.896 176.094 -0.196 0.000 1.031 51 V CA -0.362 61.829 62.300 -0.181 0.000 0.881 51 V CB 1.378 33.129 31.823 -0.119 0.000 0.982 51 V HN 0.831 nan 8.190 nan 0.000 0.451 52 I N 0.496 120.897 120.570 -0.282 0.000 4.018 52 I HA 0.454 4.624 4.170 0.000 0.000 0.337 52 I C 0.124 176.141 176.117 -0.168 0.000 1.327 52 I CA -0.073 61.056 61.300 -0.286 0.000 1.100 52 I CB 0.504 38.159 38.000 -0.576 0.000 1.025 52 I HN 0.671 nan 8.210 nan 0.000 0.396 53 D N -1.299 119.025 120.400 -0.127 0.000 2.677 53 D HA 0.202 4.842 4.640 0.000 0.000 0.298 53 D C -0.214 176.069 176.300 -0.029 0.000 1.250 53 D CA -0.536 53.443 54.000 -0.036 0.000 0.888 53 D CB 0.609 41.435 40.800 0.044 0.000 1.397 53 D HN -0.224 nan 8.370 nan 0.000 0.461 54 D N -0.664 119.733 120.400 -0.005 0.000 2.269 54 D HA 0.109 4.749 4.640 0.000 0.000 0.208 54 D C 1.848 178.150 176.300 0.004 0.000 0.963 54 D CA 1.427 55.425 54.000 -0.003 0.000 0.864 54 D CB -0.225 40.577 40.800 0.003 0.000 0.936 54 D HN 0.493 nan 8.370 nan 0.000 0.505 55 A N -0.222 122.610 122.820 0.020 0.000 2.015 55 A HA 0.286 4.606 4.320 0.000 0.000 0.219 55 A C 1.876 179.469 177.584 0.015 0.000 1.163 55 A CA 1.577 53.633 52.037 0.032 0.000 0.646 55 A CB -0.216 18.829 19.000 0.076 0.000 0.806 55 A HN 0.294 nan 8.150 nan 0.000 0.448 56 G N -2.254 106.540 108.800 -0.011 0.000 2.154 56 G HA2 -0.159 3.801 3.960 0.000 0.000 0.186 56 G HA3 -0.159 3.801 3.960 0.000 0.000 0.186 56 G C 0.243 175.108 174.900 -0.059 0.000 1.000 56 G CA 0.104 45.183 45.100 -0.035 0.000 0.664 56 G HN 0.564 nan 8.290 nan 0.000 0.513 57 T N 1.817 116.324 114.554 -0.077 0.000 2.871 57 T HA 0.427 4.777 4.350 0.000 0.000 0.296 57 T C 0.496 175.053 174.700 -0.238 0.000 0.998 57 T CA 1.142 63.150 62.100 -0.152 0.000 1.162 57 T CB 0.651 69.334 68.868 -0.310 0.000 0.947 57 T HN 0.748 nan 8.240 nan 0.000 0.536 58 E N 1.523 121.602 120.200 -0.201 0.000 2.263 58 E HA 0.752 5.102 4.350 0.000 0.000 0.264 58 E C -1.286 175.158 176.600 -0.259 0.000 0.923 58 E CA -1.126 55.129 56.400 -0.241 0.000 0.802 58 E CB 1.518 31.105 29.700 -0.188 0.000 1.228 58 E HN 0.256 nan 8.360 nan 0.000 0.417 59 V N 1.322 121.039 119.914 -0.328 0.000 2.789 59 V HA 0.174 4.294 4.120 0.000 0.000 0.311 59 V C -0.703 175.251 176.094 -0.234 0.000 1.073 59 V CA -0.936 61.203 62.300 -0.267 0.000 0.921 59 V CB 1.982 33.505 31.823 -0.500 0.000 1.009 59 V HN 0.709 nan 8.190 nan 0.000 0.426 60 H N 3.263 122.300 119.070 -0.055 0.000 2.934 60 H HA 0.467 5.023 4.556 -0.000 0.000 0.273 60 H C 0.295 175.560 175.328 -0.105 0.000 1.121 60 H CA 0.178 56.195 56.048 -0.052 0.000 1.451 60 H CB 1.131 30.892 29.762 -0.001 0.000 1.469 60 H HN 0.777 nan 8.280 nan 0.000 0.476 61 A N 4.383 127.178 122.820 -0.041 0.000 2.304 61 A HA 0.361 4.681 4.320 0.000 0.000 0.301 61 A C 0.344 177.858 177.584 -0.117 0.000 1.132 61 A CA -0.714 51.289 52.037 -0.056 0.000 0.819 61 A CB 0.888 19.873 19.000 -0.024 0.000 1.094 61 A HN 0.754 nan 8.150 nan 0.000 0.492 62 M N 2.854 122.346 119.600 -0.180 0.000 2.063 62 M HA 0.543 5.023 4.480 0.000 0.000 0.348 62 M C -0.427 175.726 176.300 -0.246 0.000 1.180 62 M CA -0.268 54.863 55.300 -0.282 0.000 1.059 62 M CB 0.636 33.026 32.600 -0.352 0.000 1.544 62 M HN 0.729 nan 8.290 nan 0.000 0.447 63 A N 6.058 128.735 122.820 -0.239 0.000 2.360 63 A HA 0.559 4.879 4.320 0.000 0.000 0.309 63 A C -1.095 176.426 177.584 -0.104 0.000 1.311 63 A CA -0.572 51.403 52.037 -0.104 0.000 0.805 63 A CB 0.063 19.041 19.000 -0.035 0.000 1.144 63 A HN 0.812 nan 8.150 nan 0.000 0.486 64 F N 1.986 121.941 119.950 0.009 0.000 2.602 64 F HA 0.065 4.592 4.527 0.000 0.000 0.385 64 F C 1.518 177.353 175.800 0.059 0.000 1.063 64 F CA 1.515 59.539 58.000 0.039 0.000 1.233 64 F CB 0.155 39.233 39.000 0.131 0.000 1.067 64 F HN 0.832 nan 8.300 nan 0.000 0.564 65 N N 1.923 120.757 118.700 0.224 0.000 2.713 65 N HA -0.232 4.508 4.740 0.000 0.000 0.251 65 N C 0.930 176.508 175.510 0.112 0.000 1.117 65 N CA 1.388 54.532 53.050 0.156 0.000 0.770 65 N CB -1.062 37.531 38.487 0.177 0.000 1.137 65 N HN 1.163 nan 8.380 nan 0.000 0.566 66 G N -2.505 106.343 108.800 0.080 0.000 2.143 66 G HA2 -0.279 3.681 3.960 0.000 0.000 0.249 66 G HA3 -0.279 3.681 3.960 0.000 0.000 0.249 66 G C 0.110 175.046 174.900 0.060 0.000 0.981 66 G CA 1.342 46.472 45.100 0.050 0.000 0.665 66 G HN 1.376 nan 8.290 nan 0.000 0.528 67 T N -2.975 111.635 114.554 0.093 0.000 2.916 67 T HA 0.727 5.077 4.350 0.000 0.000 0.292 67 T C -0.723 174.037 174.700 0.100 0.000 1.055 67 T CA -0.536 61.619 62.100 0.091 0.000 1.009 67 T CB 3.044 71.978 68.868 0.110 0.000 1.118 67 T HN 0.853 nan 8.240 nan 0.000 0.497 68 V N 3.726 123.685 119.914 0.076 0.000 2.376 68 V HA 0.496 4.616 4.120 0.000 0.000 0.287 68 V C -2.127 173.981 176.094 0.024 0.000 1.015 68 V CA -1.834 60.508 62.300 0.070 0.000 0.834 68 V CB 1.458 33.342 31.823 0.100 0.000 1.001 68 V HN 0.849 nan 8.190 nan 0.000 0.428 69 P HA 0.225 nan 4.420 nan 0.000 0.274 69 P C 0.386 177.768 177.300 0.137 0.000 1.256 69 P CA 0.017 63.136 63.100 0.031 0.000 0.795 69 P CB 0.949 32.626 31.700 -0.039 0.000 1.038 70 G N 1.031 109.949 108.800 0.197 0.000 2.690 70 G HA2 0.234 4.194 3.960 0.000 0.000 0.239 70 G HA3 0.234 4.194 3.960 0.000 0.000 0.239 70 G C -2.244 172.831 174.900 0.292 0.000 1.233 70 G CA -0.741 44.537 45.100 0.297 0.000 0.847 70 G HN 0.429 nan 8.290 nan 0.000 0.588 71 P HA 0.147 nan 4.420 nan 0.000 0.274 71 P C -0.419 176.980 177.300 0.165 0.000 1.237 71 P CA -0.631 62.620 63.100 0.251 0.000 0.793 71 P CB 1.168 32.993 31.700 0.209 0.000 0.977 72 L N 2.468 123.728 121.223 0.062 0.000 2.313 72 L HA 0.271 4.611 4.340 0.000 0.000 0.282 72 L C 0.248 177.105 176.870 -0.022 0.000 1.092 72 L CA 0.161 54.908 54.840 -0.154 0.000 0.831 72 L CB -0.203 41.671 42.059 -0.308 0.000 1.159 72 L HN 0.296 nan 8.230 nan 0.000 0.442 73 M N 4.951 124.489 119.600 -0.103 0.000 2.264 73 M HA 0.461 4.941 4.480 0.000 0.000 0.352 73 M C -1.005 175.288 176.300 -0.012 0.000 1.173 73 M CA -0.606 54.550 55.300 -0.240 0.000 1.075 73 M CB 1.697 33.800 32.600 -0.829 0.000 1.621 73 M HN 0.277 nan 8.290 nan 0.000 0.457 74 V N 4.471 124.570 119.914 0.310 0.000 2.444 74 V HA 0.685 4.805 4.120 0.000 0.000 0.294 74 V C -0.282 175.958 176.094 0.242 0.000 1.022 74 V CA -0.698 61.653 62.300 0.084 0.000 0.850 74 V CB 1.661 33.300 31.823 -0.308 0.000 0.992 74 V HN 0.760 nan 8.190 nan 0.000 0.426 75 V N 1.948 121.909 119.914 0.079 0.000 3.119 75 V HA 0.753 4.873 4.120 0.000 0.000 0.311 75 V C -0.979 175.061 176.094 -0.090 0.000 1.259 75 V CA -0.852 61.499 62.300 0.085 0.000 1.067 75 V CB 2.286 34.154 31.823 0.075 0.000 1.123 75 V HN 0.819 nan 8.190 nan 0.000 0.463 76 H N -0.427 118.674 119.070 0.052 0.000 2.616 76 H HA 0.564 5.120 4.556 -0.000 0.000 0.353 76 H C -0.246 175.089 175.328 0.010 0.000 1.170 76 H CA -0.326 55.748 56.048 0.044 0.000 1.212 76 H CB 1.318 31.102 29.762 0.038 0.000 1.653 76 H HN 0.893 nan 8.280 nan 0.000 0.537 77 Q N 1.163 121.049 119.800 0.144 0.000 2.286 77 Q HA -0.084 4.256 4.340 0.000 0.000 0.290 77 Q C -0.341 175.666 176.000 0.012 0.000 1.049 77 Q CA 0.608 56.449 55.803 0.064 0.000 0.923 77 Q CB 0.182 28.969 28.738 0.082 0.000 1.183 77 Q HN 0.724 nan 8.270 nan 0.000 0.383 78 D N 1.449 121.803 120.400 -0.077 0.000 2.911 78 D HA -0.169 4.471 4.640 0.000 0.000 0.199 78 D C -0.820 175.351 176.300 -0.215 0.000 1.041 78 D CA 1.120 55.023 54.000 -0.162 0.000 1.013 78 D CB -0.615 40.138 40.800 -0.078 0.000 1.093 78 D HN 0.598 nan 8.370 nan 0.000 0.431 79 D N -0.589 119.729 120.400 -0.137 0.000 2.360 79 D HA 0.206 4.846 4.640 0.000 0.000 0.242 79 D C 0.425 176.529 176.300 -0.327 0.000 1.184 79 D CA 0.308 54.247 54.000 -0.101 0.000 0.930 79 D CB 0.229 41.026 40.800 -0.005 0.000 1.161 79 D HN 0.062 nan 8.370 nan 0.000 0.447 80 Y N 0.079 120.290 120.300 -0.148 0.000 2.341 80 Y HA 0.362 4.912 4.550 0.000 0.000 0.337 80 Y C 0.269 175.969 175.900 -0.334 0.000 1.014 80 Y CA -0.755 57.196 58.100 -0.249 0.000 1.111 80 Y CB 1.201 39.555 38.460 -0.176 0.000 1.194 80 Y HN 0.115 nan 8.280 nan 0.000 0.462 81 L N 3.863 124.775 121.223 -0.518 0.000 2.264 81 L HA 0.419 4.759 4.340 0.000 0.000 0.289 81 L C -0.456 176.182 176.870 -0.387 0.000 1.044 81 L CA -0.317 54.216 54.840 -0.512 0.000 0.807 81 L CB 0.785 42.273 42.059 -0.952 0.000 1.192 81 L HN 0.717 nan 8.230 nan 0.000 0.425 82 E N 5.164 125.284 120.200 -0.132 0.000 2.149 82 E HA 0.283 4.633 4.350 0.000 0.000 0.255 82 E C -1.544 175.078 176.600 0.036 0.000 0.888 82 E CA -0.797 55.567 56.400 -0.060 0.000 0.742 82 E CB 1.371 31.034 29.700 -0.062 0.000 1.164 82 E HN 0.484 nan 8.360 nan 0.000 0.422 83 L N 4.219 125.490 121.223 0.080 0.000 2.272 83 L HA 0.432 4.772 4.340 0.000 0.000 0.289 83 L C -0.715 176.226 176.870 0.119 0.000 1.032 83 L CA -0.016 54.916 54.840 0.152 0.000 0.810 83 L CB 1.721 43.917 42.059 0.228 0.000 1.205 83 L HN 0.367 nan 8.230 nan 0.000 0.422 84 T N 6.622 121.238 114.554 0.103 0.000 2.727 84 T HA 0.441 4.791 4.350 0.000 0.000 0.298 84 T C -0.558 174.201 174.700 0.099 0.000 0.942 84 T CA -0.034 62.116 62.100 0.084 0.000 0.997 84 T CB 0.362 69.266 68.868 0.060 0.000 0.917 84 T HN 0.458 nan 8.240 nan 0.000 0.487 85 L N 5.813 127.098 121.223 0.103 0.000 2.313 85 L HA 0.674 5.014 4.340 0.000 0.000 0.283 85 L C -1.089 175.839 176.870 0.098 0.000 1.013 85 L CA -0.523 54.387 54.840 0.116 0.000 0.816 85 L CB 0.850 42.992 42.059 0.139 0.000 1.236 85 L HN 0.587 nan 8.230 nan 0.000 0.419 86 I N 4.520 125.145 120.570 0.091 0.000 2.433 86 I HA 0.390 4.560 4.170 0.000 0.000 0.292 86 I C -0.561 175.594 176.117 0.064 0.000 1.001 86 I CA -0.581 60.761 61.300 0.071 0.000 1.119 86 I CB 1.781 39.816 38.000 0.059 0.000 1.289 86 I HN 0.547 nan 8.210 nan 0.000 0.438 87 N N 8.413 127.154 118.700 0.069 0.000 2.621 87 N HA 0.384 5.124 4.740 0.000 0.000 0.237 87 N C -2.665 172.883 175.510 0.064 0.000 0.997 87 N CA -2.180 50.917 53.050 0.078 0.000 0.918 87 N CB 1.232 39.793 38.487 0.123 0.000 1.122 87 N HN 0.187 nan 8.380 nan 0.000 0.510 88 P HA 0.076 nan 4.420 nan 0.000 0.272 88 P C 0.411 177.737 177.300 0.044 0.000 1.223 88 P CA 0.035 63.159 63.100 0.041 0.000 0.784 88 P CB 0.785 32.504 31.700 0.032 0.000 0.923 89 E N 0.494 120.716 120.200 0.036 0.000 2.409 89 E HA -0.134 4.216 4.350 0.000 0.000 0.198 89 E C 0.944 177.564 176.600 0.034 0.000 1.024 89 E CA 1.368 57.788 56.400 0.034 0.000 0.861 89 E CB -0.924 28.793 29.700 0.027 0.000 0.788 89 E HN 0.481 nan 8.360 nan 0.000 0.521 90 T N -1.259 113.315 114.554 0.034 0.000 2.995 90 T HA -0.048 4.302 4.350 0.000 0.000 0.269 90 T C 0.902 175.627 174.700 0.043 0.000 1.091 90 T CA 0.205 62.325 62.100 0.034 0.000 1.128 90 T CB -0.260 68.626 68.868 0.030 0.000 0.891 90 T HN -0.028 nan 8.240 nan 0.000 0.492 91 N N 2.090 120.822 118.700 0.053 0.000 2.399 91 N HA 0.239 4.979 4.740 0.000 0.000 0.250 91 N C 1.407 176.956 175.510 0.065 0.000 1.272 91 N CA 0.625 53.721 53.050 0.075 0.000 0.928 91 N CB 1.258 39.816 38.487 0.120 0.000 1.158 91 N HN 0.512 nan 8.380 nan 0.000 0.463 92 T N -2.821 111.773 114.554 0.067 0.000 2.971 92 T HA 0.337 4.687 4.350 0.000 0.000 0.252 92 T C 0.680 175.389 174.700 0.015 0.000 1.022 92 T CA 0.097 62.220 62.100 0.039 0.000 0.980 92 T CB 0.072 68.961 68.868 0.036 0.000 1.044 92 T HN 0.204 nan 8.240 nan 0.000 0.501 93 L N 1.466 122.682 121.223 -0.011 0.000 2.319 93 L HA 0.603 4.943 4.340 0.000 0.000 0.267 93 L C 0.144 176.843 176.870 -0.284 0.000 1.011 93 L CA -1.422 53.338 54.840 -0.134 0.000 0.818 93 L CB 1.977 43.930 42.059 -0.176 0.000 1.316 93 L HN 0.146 nan 8.230 nan 0.000 0.432 94 M N 2.046 121.499 119.600 -0.244 0.000 2.238 94 M HA 0.258 4.738 4.480 0.000 0.000 0.347 94 M C -1.030 175.017 176.300 -0.421 0.000 1.173 94 M CA 0.495 55.667 55.300 -0.212 0.000 1.147 94 M CB 0.172 32.707 32.600 -0.109 0.000 1.547 94 M HN 0.542 nan 8.290 nan 0.000 0.455 95 H N 2.786 121.862 119.070 0.010 0.000 2.946 95 H HA 0.582 5.138 4.556 -0.000 0.000 0.365 95 H C -0.912 174.419 175.328 0.005 0.000 1.197 95 H CA -0.720 55.319 56.048 -0.014 0.000 1.131 95 H CB 1.883 31.636 29.762 -0.016 0.000 1.849 95 H HN 0.788 nan 8.280 nan 0.000 0.555 96 N N 0.458 119.259 118.700 0.167 0.000 3.439 96 N HA 0.404 5.144 4.740 0.000 0.000 0.313 96 N C -1.423 174.194 175.510 0.178 0.000 1.598 96 N CA -0.687 52.443 53.050 0.133 0.000 0.830 96 N CB 1.947 40.472 38.487 0.063 0.000 1.849 96 N HN 0.627 nan 8.380 nan 0.000 0.598 97 I N -0.631 119.979 120.570 0.067 0.000 2.692 97 I HA 0.329 4.499 4.170 0.000 0.000 0.293 97 I C -1.864 174.134 176.117 -0.199 0.000 1.200 97 I CA -0.490 60.756 61.300 -0.089 0.000 1.036 97 I CB 1.958 39.787 38.000 -0.285 0.000 1.258 97 I HN 0.561 nan 8.210 nan 0.000 0.421 98 D N 7.336 127.528 120.400 -0.347 0.000 2.453 98 D HA 0.306 4.946 4.640 0.000 0.000 0.238 98 D C -1.447 174.631 176.300 -0.371 0.000 1.088 98 D CA -0.097 53.714 54.000 -0.316 0.000 0.854 98 D CB 0.717 41.251 40.800 -0.443 0.000 1.076 98 D HN 0.214 nan 8.370 nan 0.000 0.533 99 F N 2.969 122.787 119.950 -0.220 0.000 2.390 99 F HA 0.228 4.755 4.527 -0.000 0.000 0.361 99 F C 1.954 177.660 175.800 -0.157 0.000 1.124 99 F CA -0.461 57.391 58.000 -0.246 0.000 1.149 99 F CB 0.978 39.641 39.000 -0.562 0.000 1.160 99 F HN 0.493 nan 8.300 nan 0.000 0.501 100 H N 2.048 121.135 119.070 0.028 0.000 2.518 100 H HA -0.108 4.448 4.556 0.000 0.000 0.289 100 H C 1.887 177.149 175.328 -0.111 0.000 1.051 100 H CA 0.542 56.629 56.048 0.066 0.000 1.280 100 H CB 0.432 30.344 29.762 0.250 0.000 1.380 100 H HN 0.752 nan 8.280 nan 0.000 0.566 101 A N 0.951 123.568 122.820 -0.337 0.000 2.167 101 A HA 0.290 4.610 4.320 0.000 0.000 0.214 101 A C 1.368 178.556 177.584 -0.660 0.000 1.151 101 A CA 0.519 51.925 52.037 -1.053 0.000 0.735 101 A CB 0.012 18.495 19.000 -0.861 0.000 0.802 101 A HN 0.318 nan 8.150 nan 0.000 0.467 102 A N -1.048 121.360 122.820 -0.687 0.000 2.269 102 A HA 0.654 4.974 4.320 0.000 0.000 0.327 102 A C -0.119 177.274 177.584 -0.319 0.000 1.112 102 A CA -0.249 51.331 52.037 -0.761 0.000 0.865 102 A CB 0.636 18.840 19.000 -1.328 0.000 1.227 102 A HN 0.124 nan 8.150 nan 0.000 0.498 103 T N 0.535 114.975 114.554 -0.191 0.000 2.892 103 T HA 0.668 5.018 4.350 0.000 0.000 0.311 103 T C -0.065 174.603 174.700 -0.053 0.000 1.033 103 T CA 0.468 62.514 62.100 -0.090 0.000 0.991 103 T CB 0.753 69.594 68.868 -0.046 0.000 0.981 103 T HN 2.132 nan 8.240 nan 0.000 0.457 104 G N 1.787 110.559 108.800 -0.046 0.000 2.406 104 G HA2 0.458 4.418 3.960 0.000 0.000 0.680 104 G HA3 0.458 4.418 3.960 0.000 0.000 0.680 104 G C 0.086 174.977 174.900 -0.016 0.000 1.338 104 G CA -0.207 44.882 45.100 -0.019 0.000 0.941 104 G HN 1.628 nan 8.290 nan 0.000 0.633 105 A N -0.563 122.256 122.820 -0.001 0.000 2.640 105 A HA 0.099 4.419 4.320 0.000 0.000 0.300 105 A C 1.416 179.001 177.584 0.003 0.000 1.499 105 A CA 1.642 53.683 52.037 0.007 0.000 0.759 105 A CB -1.948 17.063 19.000 0.017 0.000 1.048 105 A HN 2.552 nan 8.150 nan 0.000 0.450 106 L N -3.971 117.251 121.223 -0.002 0.000 3.634 106 L HA -0.244 4.096 4.340 0.000 0.000 0.423 106 L C 1.543 178.406 176.870 -0.012 0.000 1.253 106 L CA 0.762 55.602 54.840 0.000 0.000 0.885 106 L CB -2.036 40.031 42.059 0.014 0.000 1.789 106 L HN 2.371 nan 8.230 nan 0.000 0.904 107 G N -1.692 107.089 108.800 -0.033 0.000 2.148 107 G HA2 0.053 4.013 3.960 0.000 0.000 0.254 107 G HA3 0.053 4.013 3.960 0.000 0.000 0.254 107 G C 1.160 176.038 174.900 -0.037 0.000 0.981 107 G CA 0.671 45.736 45.100 -0.058 0.000 0.670 107 G HN 1.885 nan 8.290 nan 0.000 0.528 108 G N -1.821 106.976 108.800 -0.004 0.000 2.218 108 G HA2 0.105 4.065 3.960 0.000 0.000 0.216 108 G HA3 0.105 4.065 3.960 0.000 0.000 0.216 108 G C 1.993 176.918 174.900 0.042 0.000 0.994 108 G CA 1.059 46.191 45.100 0.053 0.000 0.637 108 G HN 1.858 nan 8.290 nan 0.000 0.505 109 G N 0.859 109.665 108.800 0.010 0.000 2.442 109 G HA2 0.183 4.143 3.960 0.000 0.000 0.219 109 G HA3 0.183 4.143 3.960 0.000 0.000 0.219 109 G C 1.739 176.653 174.900 0.022 0.000 1.141 109 G CA 1.845 46.950 45.100 0.009 0.000 0.763 109 G HN 1.506 nan 8.290 nan 0.000 0.554 110 G N 0.147 108.960 108.800 0.022 0.000 2.598 110 G HA2 0.076 4.036 3.960 0.000 0.000 0.215 110 G HA3 0.076 4.036 3.960 0.000 0.000 0.215 110 G C 1.455 176.372 174.900 0.028 0.000 1.131 110 G CA 0.295 45.408 45.100 0.022 0.000 0.785 110 G HN 0.449 nan 8.290 nan 0.000 0.539 111 L N 0.579 121.825 121.223 0.038 0.000 2.693 111 L HA 0.198 4.538 4.340 0.000 0.000 0.235 111 L C 1.712 178.615 176.870 0.055 0.000 1.127 111 L CA 0.801 55.668 54.840 0.045 0.000 0.914 111 L CB 0.557 42.648 42.059 0.053 0.000 1.193 111 L HN 0.234 nan 8.230 nan 0.000 0.502 112 T N -5.015 109.574 114.554 0.058 0.000 3.231 112 T HA 0.202 4.552 4.350 0.000 0.000 0.292 112 T C 0.344 175.083 174.700 0.065 0.000 1.001 112 T CA -0.415 61.728 62.100 0.071 0.000 0.920 112 T CB -0.046 68.876 68.868 0.090 0.000 1.140 112 T HN 0.063 nan 8.240 nan 0.000 0.525 113 E N 2.662 122.890 120.200 0.046 0.000 2.238 113 E HA 0.296 4.646 4.350 0.000 0.000 0.264 113 E C -0.029 176.594 176.600 0.039 0.000 1.136 113 E CA -0.145 56.276 56.400 0.035 0.000 0.929 113 E CB 0.169 29.879 29.700 0.016 0.000 1.010 113 E HN 0.703 nan 8.360 nan 0.000 0.440 114 I N 0.643 121.244 120.570 0.052 0.000 2.418 114 I HA 0.385 4.555 4.170 0.000 0.000 0.287 114 I C -0.304 175.841 176.117 0.047 0.000 1.008 114 I CA -0.963 60.370 61.300 0.055 0.000 1.104 114 I CB 1.430 39.475 38.000 0.075 0.000 1.264 114 I HN 0.178 nan 8.210 nan 0.000 0.438 115 N N 5.985 124.703 118.700 0.030 0.000 2.381 115 N HA 0.346 5.086 4.740 0.000 0.000 0.254 115 N C -2.560 172.974 175.510 0.041 0.000 1.264 115 N CA -1.213 51.849 53.050 0.020 0.000 0.942 115 N CB 0.344 38.838 38.487 0.011 0.000 1.190 115 N HN 0.440 nan 8.380 nan 0.000 0.495 116 P HA -0.001 nan 4.420 nan 0.000 0.264 116 P C 0.523 177.846 177.300 0.039 0.000 1.183 116 P CA 0.952 64.081 63.100 0.050 0.000 0.763 116 P CB 0.336 32.061 31.700 0.042 0.000 0.807 117 G N 1.293 110.118 108.800 0.041 0.000 2.143 117 G HA2 -0.220 3.740 3.960 0.000 0.000 0.249 117 G HA3 -0.220 3.740 3.960 0.000 0.000 0.249 117 G C -0.084 174.836 174.900 0.034 0.000 0.981 117 G CA -0.209 44.912 45.100 0.034 0.000 0.665 117 G HN 0.562 nan 8.290 nan 0.000 0.528 118 E N -0.181 120.044 120.200 0.041 0.000 2.299 118 E HA 0.632 4.982 4.350 0.000 0.000 0.265 118 E C 0.064 176.694 176.600 0.049 0.000 0.911 118 E CA -0.842 55.582 56.400 0.041 0.000 0.789 118 E CB 1.716 31.439 29.700 0.039 0.000 1.246 118 E HN 0.483 nan 8.360 nan 0.000 0.427 119 K N -0.248 120.180 120.400 0.046 0.000 2.466 119 K HA 0.721 5.041 4.320 0.000 0.000 0.260 119 K C -1.001 175.630 176.600 0.053 0.000 1.011 119 K CA -0.688 55.631 56.287 0.053 0.000 0.871 119 K CB 2.448 34.977 32.500 0.048 0.000 1.404 119 K HN 0.408 nan 8.250 nan 0.000 0.450 120 T N 0.357 114.948 114.554 0.062 0.000 2.853 120 T HA 0.530 4.880 4.350 0.000 0.000 0.311 120 T C -1.703 173.038 174.700 0.068 0.000 1.307 120 T CA -0.829 61.308 62.100 0.061 0.000 1.019 120 T CB 1.007 69.916 68.868 0.069 0.000 1.264 120 T HN 0.572 nan 8.240 nan 0.000 0.497 121 I N 3.753 124.359 120.570 0.061 0.000 2.439 121 I HA 0.512 4.682 4.170 0.000 0.000 0.285 121 I C -1.094 175.065 176.117 0.071 0.000 1.021 121 I CA -0.943 60.394 61.300 0.061 0.000 1.091 121 I CB 1.812 39.834 38.000 0.037 0.000 1.242 121 I HN 0.405 nan 8.210 nan 0.000 0.439 122 L N 7.335 128.618 121.223 0.099 0.000 2.329 122 L HA 0.593 4.933 4.340 0.000 0.000 0.279 122 L C -0.525 176.402 176.870 0.095 0.000 1.014 122 L CA -0.174 54.739 54.840 0.122 0.000 0.814 122 L CB 1.504 43.681 42.059 0.197 0.000 1.257 122 L HN 0.574 nan 8.230 nan 0.000 0.424 123 R N 4.528 125.078 120.500 0.084 0.000 2.534 123 R HA 0.653 4.993 4.340 0.000 0.000 0.301 123 R C -1.743 174.637 176.300 0.133 0.000 0.961 123 R CA -0.575 55.548 56.100 0.038 0.000 0.871 123 R CB 1.187 31.495 30.300 0.013 0.000 1.170 123 R HN 0.664 nan 8.270 nan 0.000 0.446 124 F N 0.652 120.576 119.950 -0.044 0.000 2.599 124 F HA 0.502 5.029 4.527 0.000 0.000 0.311 124 F C -1.126 174.626 175.800 -0.081 0.000 1.076 124 F CA -1.257 56.707 58.000 -0.061 0.000 0.937 124 F CB 1.299 40.202 39.000 -0.163 0.000 1.282 124 F HN 0.252 nan 8.300 nan 0.000 0.460 125 K N 2.334 122.744 120.400 0.017 0.000 2.285 125 K HA 0.622 4.942 4.320 0.000 0.000 0.286 125 K C -0.286 176.240 176.600 -0.123 0.000 1.072 125 K CA -0.468 55.610 56.287 -0.349 0.000 0.913 125 K CB 1.042 33.317 32.500 -0.374 0.000 1.067 125 K HN 0.929 nan 8.250 nan 0.000 0.479 126 A N 4.108 126.781 122.820 -0.246 0.000 2.981 126 A HA 0.046 4.366 4.320 0.000 0.000 0.280 126 A C 1.106 178.636 177.584 -0.089 0.000 1.743 126 A CA -0.212 51.771 52.037 -0.090 0.000 1.430 126 A CB -0.694 18.222 19.000 -0.140 0.000 1.085 126 A HN 0.916 nan 8.150 nan 0.000 0.597 127 T N -1.235 113.280 114.554 -0.065 0.000 3.055 127 T HA 0.078 4.428 4.350 0.000 0.000 0.265 127 T C 0.642 175.345 174.700 0.004 0.000 1.111 127 T CA 0.885 62.957 62.100 -0.046 0.000 1.118 127 T CB -0.149 68.698 68.868 -0.035 0.000 0.909 127 T HN 0.524 nan 8.240 nan 0.000 0.501 128 K N 2.478 122.891 120.400 0.022 0.000 2.345 128 K HA 0.460 4.780 4.320 0.000 0.000 0.255 128 K C -3.056 173.680 176.600 0.226 0.000 0.934 128 K CA -2.474 53.889 56.287 0.126 0.000 0.801 128 K CB 2.239 34.853 32.500 0.190 0.000 1.137 128 K HN 0.065 nan 8.250 nan 0.000 0.424 129 P HA 0.327 nan 4.420 nan 0.000 0.285 129 P C -0.292 177.081 177.300 0.122 0.000 1.259 129 P CA -0.061 63.194 63.100 0.259 0.000 0.794 129 P CB 1.571 33.430 31.700 0.266 0.000 0.940 130 G N 1.022 109.800 108.800 -0.037 0.000 2.356 130 G HA2 0.327 4.287 3.960 0.000 0.000 0.300 130 G HA3 0.327 4.287 3.960 0.000 0.000 0.300 130 G C -1.090 173.497 174.900 -0.522 0.000 1.331 130 G CA -0.356 44.182 45.100 -0.937 0.000 0.905 130 G HN 0.505 nan 8.290 nan 0.000 0.587 131 V N -2.058 117.421 119.914 -0.726 0.000 2.567 131 V HA 0.936 5.056 4.120 0.000 0.000 0.289 131 V C -0.512 175.307 176.094 -0.459 0.000 1.049 131 V CA -0.889 61.225 62.300 -0.310 0.000 0.969 131 V CB 0.977 32.680 31.823 -0.201 0.000 0.995 131 V HN 0.834 nan 8.190 nan 0.000 0.471 132 F N 1.339 121.254 119.950 -0.059 0.000 2.608 132 F HA 0.597 5.124 4.527 0.000 0.000 0.309 132 F C -0.008 175.773 175.800 -0.032 0.000 1.103 132 F CA -0.950 57.056 58.000 0.009 0.000 0.954 132 F CB 2.206 41.250 39.000 0.074 0.000 1.267 132 F HN 0.442 nan 8.300 nan 0.000 0.444 133 V N 2.979 122.948 119.914 0.092 0.000 2.811 133 V HA 0.090 4.210 4.120 0.000 0.000 0.302 133 V C -0.672 175.283 176.094 -0.232 0.000 1.063 133 V CA -0.061 62.136 62.300 -0.172 0.000 1.088 133 V CB 0.604 32.254 31.823 -0.290 0.000 0.982 133 V HN 0.631 nan 8.190 nan 0.000 0.485 134 Y N 3.050 123.183 120.300 -0.278 0.000 2.524 134 Y HA 0.888 5.438 4.550 0.000 0.000 0.344 134 Y C -0.495 175.214 175.900 -0.318 0.000 1.012 134 Y CA -1.477 56.340 58.100 -0.472 0.000 1.068 134 Y CB 1.476 39.490 38.460 -0.743 0.000 1.249 134 Y HN 0.858 nan 8.280 nan 0.000 0.468 135 H N -0.542 118.473 119.070 -0.091 0.000 3.003 135 H HA 0.480 5.036 4.556 0.000 0.000 0.327 135 H C -1.565 173.879 175.328 0.194 0.000 1.353 135 H CA -1.518 54.571 56.048 0.068 0.000 1.142 135 H CB 0.684 30.449 29.762 0.005 0.000 1.864 135 H HN 1.115 nan 8.280 nan 0.000 0.529 136 C N 1.455 121.073 119.300 0.530 0.000 2.652 136 C HA 0.767 5.227 4.460 0.000 0.000 0.412 136 C C 0.714 175.915 174.990 0.351 0.000 1.294 136 C CA 0.740 59.991 59.018 0.388 0.000 2.127 136 C CB -0.854 27.088 27.740 0.337 0.000 2.691 136 C HN 0.985 nan 8.230 nan 0.000 0.615 137 A N 6.047 128.965 122.820 0.163 0.000 3.399 137 A HA 0.483 4.803 4.320 0.000 0.000 0.262 137 A C -2.949 174.642 177.584 0.012 0.000 1.145 137 A CA -0.616 51.503 52.037 0.137 0.000 0.916 137 A CB 0.169 19.282 19.000 0.188 0.000 1.360 137 A HN 0.694 nan 8.150 nan 0.000 0.628 138 P HA 0.379 nan 4.420 nan 0.000 0.276 138 P C -2.700 174.572 177.300 -0.047 0.000 1.253 138 P CA -1.152 61.866 63.100 -0.136 0.000 0.766 138 P CB 0.207 31.704 31.700 -0.339 0.000 0.845 139 P HA -0.031 nan 4.420 nan 0.000 0.260 139 P C 1.171 178.483 177.300 0.020 0.000 1.172 139 P CA 1.608 64.716 63.100 0.014 0.000 0.760 139 P CB -0.049 31.656 31.700 0.009 0.000 0.773 140 G N 2.999 111.826 108.800 0.045 0.000 2.225 140 G HA2 -0.250 3.711 3.960 0.000 0.000 0.254 140 G HA3 -0.250 3.711 3.960 0.000 0.000 0.254 140 G C 0.492 175.458 174.900 0.109 0.000 0.988 140 G CA 0.061 45.196 45.100 0.057 0.000 0.625 140 G HN 0.492 nan 8.290 nan 0.000 0.527 141 M N 0.635 120.319 119.600 0.141 0.000 2.687 141 M HA 0.318 4.798 4.480 0.000 0.000 0.413 141 M C 1.812 178.306 176.300 0.323 0.000 1.216 141 M CA -0.019 55.461 55.300 0.301 0.000 0.871 141 M CB 0.371 33.181 32.600 0.352 0.000 1.481 141 M HN 0.046 nan 8.290 nan 0.000 0.521 142 V N 2.484 122.516 119.914 0.196 0.000 2.223 142 V HA -0.152 3.969 4.120 0.000 0.000 0.244 142 V C -0.305 175.908 176.094 0.199 0.000 1.045 142 V CA 2.303 64.705 62.300 0.170 0.000 1.000 142 V CB -1.707 30.195 31.823 0.133 0.000 0.635 142 V HN 0.246 nan 8.190 nan 0.000 0.445 143 P HA -0.206 nan 4.420 nan 0.000 0.218 143 P C 1.428 178.856 177.300 0.213 0.000 1.148 143 P CA 1.729 64.902 63.100 0.122 0.000 0.822 143 P CB -0.211 31.525 31.700 0.059 0.000 0.784 144 W N 1.038 122.415 121.300 0.127 0.000 2.358 144 W HA -0.158 4.502 4.660 -0.000 0.000 0.303 144 W C 2.433 179.049 176.519 0.162 0.000 1.208 144 W CA 1.575 59.005 57.345 0.143 0.000 1.274 144 W CB -1.216 28.395 29.460 0.253 0.000 1.138 144 W HN 0.100 nan 8.180 nan 0.000 0.515 145 H N -1.382 117.685 119.070 -0.006 0.000 2.395 145 H HA -0.103 4.453 4.556 -0.000 0.000 0.299 145 H C 2.168 177.457 175.328 -0.064 0.000 1.070 145 H CA 1.899 57.861 56.048 -0.144 0.000 1.356 145 H CB -0.292 29.477 29.762 0.013 0.000 1.401 145 H HN 0.017 nan 8.280 nan 0.000 0.524 146 V N 1.221 121.210 119.914 0.125 0.000 2.323 146 V HA -0.173 3.947 4.120 0.000 0.000 0.244 146 V C 2.650 178.743 176.094 -0.003 0.000 1.041 146 V CA 1.568 63.898 62.300 0.050 0.000 1.025 146 V CB -0.410 31.384 31.823 -0.048 0.000 0.656 146 V HN 0.366 nan 8.190 nan 0.000 0.451 147 V N -2.729 117.200 119.914 0.025 0.000 3.573 147 V HA 0.115 4.235 4.120 0.000 0.000 0.270 147 V C 1.542 177.694 176.094 0.097 0.000 1.221 147 V CA 1.300 63.634 62.300 0.056 0.000 1.163 147 V CB -0.185 31.762 31.823 0.206 0.000 0.847 147 V HN 0.403 nan 8.190 nan 0.000 0.468 148 S N 0.912 116.612 115.700 -0.000 0.000 2.634 148 S HA 0.485 4.955 4.470 0.000 0.000 0.221 148 S C 1.595 176.238 174.600 0.072 0.000 0.952 148 S CA 0.638 58.846 58.200 0.013 0.000 0.930 148 S CB 0.146 63.139 63.200 -0.346 0.000 0.780 148 S HN 1.313 nan 8.310 nan 0.000 0.498 149 G N 1.150 109.964 108.800 0.024 0.000 2.175 149 G HA2 -0.194 3.766 3.960 0.000 0.000 0.244 149 G HA3 -0.194 3.766 3.960 0.000 0.000 0.244 149 G C 0.437 175.359 174.900 0.036 0.000 0.982 149 G CA -0.320 44.790 45.100 0.018 0.000 0.641 149 G HN 0.695 nan 8.290 nan 0.000 0.527 150 G N 0.628 109.448 108.800 0.034 0.000 3.102 150 G HA2 0.534 4.494 3.960 0.000 0.000 0.264 150 G HA3 0.534 4.494 3.960 0.000 0.000 0.264 150 G C 0.094 175.228 174.900 0.390 0.000 0.788 150 G CA 0.559 45.730 45.100 0.118 0.000 2.029 150 G HN 1.534 nan 8.290 nan 0.000 0.608 151 N N -0.732 118.161 118.700 0.323 0.000 2.745 151 N HA 0.699 5.439 4.740 0.000 0.000 0.256 151 N C -0.102 175.292 175.510 -0.194 0.000 1.268 151 N CA -0.337 52.759 53.050 0.077 0.000 0.887 151 N CB 1.039 39.531 38.487 0.007 0.000 1.575 151 N HN 0.254 nan 8.380 nan 0.000 0.496 152 G N -0.623 107.682 108.800 -0.824 0.000 2.793 152 G HA2 0.915 4.875 3.960 0.000 0.000 0.248 152 G HA3 0.915 4.875 3.960 0.000 0.000 0.248 152 G C -1.732 172.592 174.900 -0.960 0.000 1.198 152 G CA -0.277 44.312 45.100 -0.852 0.000 0.865 152 G HN 1.127 nan 8.290 nan 0.000 0.534 153 A N -0.957 121.379 122.820 -0.807 0.000 2.609 153 A HA 0.802 5.122 4.320 0.000 0.000 0.291 153 A C -1.043 176.472 177.584 -0.115 0.000 1.096 153 A CA -0.184 51.607 52.037 -0.410 0.000 0.684 153 A CB 1.215 19.974 19.000 -0.402 0.000 1.282 153 A HN 1.868 nan 8.150 nan 0.000 0.412 154 I N -1.698 118.914 120.570 0.070 0.000 2.892 154 I HA 0.856 5.026 4.170 0.000 0.000 0.306 154 I C -0.713 175.436 176.117 0.053 0.000 1.078 154 I CA -1.165 60.178 61.300 0.071 0.000 1.032 154 I CB 2.209 40.319 38.000 0.185 0.000 1.229 154 I HN 0.769 nan 8.210 nan 0.000 0.435 155 M N 4.925 124.528 119.600 0.005 0.000 2.190 155 M HA 0.508 4.988 4.480 0.000 0.000 0.312 155 M C -1.760 174.578 176.300 0.063 0.000 0.990 155 M CA -0.699 54.623 55.300 0.037 0.000 0.927 155 M CB 1.703 34.276 32.600 -0.045 0.000 1.571 155 M HN 0.542 nan 8.290 nan 0.000 0.427 156 V N 6.913 126.925 119.914 0.165 0.000 2.270 156 V HA 0.290 4.410 4.120 0.000 0.000 0.263 156 V C 0.117 176.317 176.094 0.177 0.000 1.066 156 V CA -0.538 61.841 62.300 0.131 0.000 0.857 156 V CB 0.272 32.200 31.823 0.174 0.000 1.099 156 V HN 0.826 nan 8.190 nan 0.000 0.476 157 L N 6.899 128.113 121.223 -0.016 0.000 2.439 157 L HA 0.289 4.629 4.340 0.000 0.000 0.269 157 L C -1.989 174.921 176.870 0.066 0.000 1.179 157 L CA -1.480 53.329 54.840 -0.052 0.000 0.828 157 L CB 0.793 42.653 42.059 -0.331 0.000 1.106 157 L HN 0.357 nan 8.230 nan 0.000 0.467 158 P HA 0.071 nan 4.420 nan 0.000 0.269 158 P C -0.017 177.407 177.300 0.206 0.000 1.209 158 P CA -0.162 63.014 63.100 0.125 0.000 0.776 158 P CB 0.466 32.209 31.700 0.073 0.000 0.876 159 R N 2.138 122.741 120.500 0.171 0.000 2.152 159 R HA -0.137 4.203 4.340 0.000 0.000 0.232 159 R C 1.438 177.783 176.300 0.076 0.000 1.117 159 R CA 1.215 57.389 56.100 0.123 0.000 0.981 159 R CB -0.239 30.085 30.300 0.041 0.000 0.870 159 R HN 0.647 nan 8.270 nan 0.000 0.451 160 E N 0.789 121.045 120.200 0.095 0.000 2.444 160 E HA 0.101 4.451 4.350 0.000 0.000 0.191 160 E C 0.600 177.267 176.600 0.112 0.000 1.041 160 E CA 0.544 57.008 56.400 0.106 0.000 0.883 160 E CB 0.172 29.953 29.700 0.135 0.000 1.024 160 E HN 0.252 nan 8.360 nan 0.000 0.470 161 G N 1.271 110.113 108.800 0.071 0.000 2.750 161 G HA2 -0.266 3.694 3.960 0.000 0.000 0.228 161 G HA3 -0.266 3.694 3.960 0.000 0.000 0.228 161 G C -0.415 174.408 174.900 -0.128 0.000 1.367 161 G CA -0.168 44.906 45.100 -0.043 0.000 0.871 161 G HN 0.236 nan 8.290 nan 0.000 0.560 162 L N 0.423 121.478 121.223 -0.279 0.000 2.418 162 L HA 0.673 5.013 4.340 0.000 0.000 0.265 162 L C 0.626 177.260 176.870 -0.394 0.000 1.143 162 L CA -0.492 54.141 54.840 -0.346 0.000 0.809 162 L CB 1.151 42.986 42.059 -0.375 0.000 1.124 162 L HN 0.708 nan 8.230 nan 0.000 0.456 163 H N -1.225 117.781 119.070 -0.107 0.000 2.980 163 H HA 0.282 4.838 4.556 -0.000 0.000 0.367 163 H C -0.872 174.430 175.328 -0.044 0.000 1.206 163 H CA -0.898 55.095 56.048 -0.093 0.000 1.126 163 H CB 1.438 31.167 29.762 -0.054 0.000 1.838 163 H HN 0.638 nan 8.280 nan 0.000 0.552 164 D N -0.187 120.168 120.400 -0.075 0.000 2.440 164 D HA 0.110 4.750 4.640 0.000 0.000 0.269 164 D C 1.548 177.861 176.300 0.022 0.000 1.249 164 D CA -0.235 53.665 54.000 -0.167 0.000 1.055 164 D CB -0.051 40.520 40.800 -0.382 0.000 1.104 164 D HN 0.663 nan 8.370 nan 0.000 0.561 165 G N -1.398 107.410 108.800 0.014 0.000 2.625 165 G HA2 -0.125 3.835 3.960 0.000 0.000 0.214 165 G HA3 -0.125 3.835 3.960 0.000 0.000 0.214 165 G C 0.725 175.643 174.900 0.031 0.000 1.132 165 G CA 0.212 45.337 45.100 0.042 0.000 0.782 165 G HN 0.394 nan 8.290 nan 0.000 0.538 166 K N -0.289 120.123 120.400 0.021 0.000 2.592 166 K HA 0.302 4.622 4.320 0.000 0.000 0.203 166 K C 1.151 177.755 176.600 0.008 0.000 1.070 166 K CA 0.122 56.416 56.287 0.011 0.000 1.062 166 K CB 0.885 33.392 32.500 0.012 0.000 0.814 166 K HN 0.289 nan 8.250 nan 0.000 0.502 167 G N 1.709 110.518 108.800 0.015 0.000 2.176 167 G HA2 -0.297 3.663 3.960 0.000 0.000 0.253 167 G HA3 -0.297 3.663 3.960 0.000 0.000 0.253 167 G C -0.066 174.907 174.900 0.121 0.000 0.979 167 G CA 0.092 45.197 45.100 0.009 0.000 0.641 167 G HN 0.241 nan 8.290 nan 0.000 0.530 168 K N 1.243 121.690 120.400 0.077 0.000 2.297 168 K HA 0.685 5.005 4.320 0.000 0.000 0.286 168 K C 0.827 177.412 176.600 -0.025 0.000 1.053 168 K CA 0.565 56.871 56.287 0.031 0.000 0.940 168 K CB 1.080 33.557 32.500 -0.039 0.000 1.019 168 K HN 0.684 nan 8.250 nan 0.000 0.475 169 A N 4.362 127.122 122.820 -0.099 0.000 2.520 169 A HA 0.201 4.521 4.320 0.000 0.000 0.245 169 A C -0.513 176.846 177.584 -0.375 0.000 1.072 169 A CA 0.065 51.848 52.037 -0.425 0.000 0.761 169 A CB -0.202 18.607 19.000 -0.317 0.000 1.004 169 A HN 0.689 nan 8.150 nan 0.000 0.499 170 L N 2.884 123.827 121.223 -0.467 0.000 2.325 170 L HA 0.432 4.772 4.340 0.000 0.000 0.281 170 L C -0.276 176.471 176.870 -0.205 0.000 1.004 170 L CA -0.228 54.325 54.840 -0.480 0.000 0.823 170 L CB 2.013 43.576 42.059 -0.827 0.000 1.236 170 L HN 0.692 nan 8.230 nan 0.000 0.415 171 T N 1.945 116.503 114.554 0.007 0.000 2.815 171 T HA 0.411 4.761 4.350 0.000 0.000 0.289 171 T C -0.629 174.219 174.700 0.246 0.000 1.000 171 T CA -0.474 61.634 62.100 0.014 0.000 0.958 171 T CB 0.546 69.365 68.868 -0.081 0.000 0.944 171 T HN 0.300 nan 8.240 nan 0.000 0.442 172 Y N 0.829 121.280 120.300 0.252 0.000 2.301 172 Y HA 0.492 5.042 4.550 -0.000 0.000 0.325 172 Y C 0.761 176.658 175.900 -0.004 0.000 1.203 172 Y CA -1.070 57.064 58.100 0.056 0.000 1.255 172 Y CB 0.527 38.966 38.460 -0.035 0.000 1.232 172 Y HN 0.412 nan 8.280 nan 0.000 0.501 173 D N 1.313 121.786 120.400 0.122 0.000 2.213 173 D HA -0.030 4.610 4.640 0.000 0.000 0.205 173 D C 0.177 176.540 176.300 0.105 0.000 0.961 173 D CA 1.187 55.227 54.000 0.066 0.000 0.853 173 D CB 0.279 41.103 40.800 0.041 0.000 0.967 173 D HN 0.759 nan 8.370 nan 0.000 0.496 174 K N -0.435 120.055 120.400 0.149 0.000 2.548 174 K HA 0.568 4.888 4.320 0.000 0.000 0.282 174 K C -1.561 175.012 176.600 -0.045 0.000 1.006 174 K CA -0.840 55.486 56.287 0.065 0.000 0.892 174 K CB 2.301 34.756 32.500 -0.074 0.000 1.499 174 K HN -0.062 nan 8.250 nan 0.000 0.433 175 I N 1.089 121.533 120.570 -0.210 0.000 2.686 175 I HA 0.500 4.670 4.170 0.000 0.000 0.295 175 I C -1.936 173.959 176.117 -0.370 0.000 1.114 175 I CA -0.879 60.238 61.300 -0.305 0.000 1.038 175 I CB 1.712 39.520 38.000 -0.319 0.000 1.238 175 I HN 0.702 nan 8.210 nan 0.000 0.420 176 Y N 5.960 126.229 120.300 -0.051 0.000 2.499 176 Y HA 0.420 4.970 4.550 -0.000 0.000 0.347 176 Y C -1.128 174.756 175.900 -0.027 0.000 0.987 176 Y CA -0.571 57.476 58.100 -0.087 0.000 1.044 176 Y CB 1.804 40.169 38.460 -0.157 0.000 1.245 176 Y HN 0.416 nan 8.280 nan 0.000 0.461 177 Y N 2.650 122.946 120.300 -0.006 0.000 2.334 177 Y HA 0.663 5.213 4.550 -0.000 0.000 0.336 177 Y C -1.413 174.392 175.900 -0.158 0.000 0.960 177 Y CA -1.810 56.247 58.100 -0.072 0.000 1.164 177 Y CB 0.889 39.315 38.460 -0.056 0.000 1.155 177 Y HN 0.346 nan 8.280 nan 0.000 0.478 178 V N 6.762 126.373 119.914 -0.505 0.000 2.311 178 V HA 0.499 4.619 4.120 0.000 0.000 0.275 178 V C 0.542 176.064 176.094 -0.954 0.000 1.022 178 V CA -0.481 61.353 62.300 -0.777 0.000 0.830 178 V CB 0.947 32.294 31.823 -0.794 0.000 1.012 178 V HN 1.002 nan 8.190 nan 0.000 0.452 179 G N 3.501 111.707 108.800 -0.990 0.000 2.325 179 G HA2 0.503 4.463 3.960 0.000 0.000 0.298 179 G HA3 0.503 4.463 3.960 0.000 0.000 0.298 179 G C -0.454 174.274 174.900 -0.286 0.000 1.134 179 G CA -0.285 44.454 45.100 -0.601 0.000 0.876 179 G HN 0.701 nan 8.290 nan 0.000 0.452 180 E N 1.348 121.468 120.200 -0.133 0.000 2.175 180 E HA 0.415 4.765 4.350 0.000 0.000 0.278 180 E C -0.772 175.794 176.600 -0.058 0.000 0.969 180 E CA -0.688 55.755 56.400 0.072 0.000 0.796 180 E CB 1.222 31.098 29.700 0.294 0.000 1.104 180 E HN 0.336 nan 8.360 nan 0.000 0.395 181 Q N 3.546 123.255 119.800 -0.152 0.000 2.321 181 Q HA 0.204 4.544 4.340 0.000 0.000 0.270 181 Q C -1.791 173.944 176.000 -0.441 0.000 1.032 181 Q CA -0.819 54.758 55.803 -0.377 0.000 0.784 181 Q CB 1.338 29.707 28.738 -0.615 0.000 1.264 181 Q HN 0.551 nan 8.270 nan 0.000 0.448 182 D N 3.343 123.520 120.400 -0.372 0.000 2.280 182 D HA 0.306 4.946 4.640 0.000 0.000 0.243 182 D C -0.807 175.250 176.300 -0.405 0.000 1.129 182 D CA -0.154 53.657 54.000 -0.315 0.000 0.848 182 D CB 0.458 41.178 40.800 -0.132 0.000 1.107 182 D HN 0.220 nan 8.370 nan 0.000 0.471 183 F N 1.023 120.808 119.950 -0.275 0.000 2.507 183 F HA 0.378 4.905 4.527 0.000 0.000 0.327 183 F C -0.454 175.099 175.800 -0.412 0.000 1.068 183 F CA -1.017 56.871 58.000 -0.187 0.000 0.965 183 F CB 1.620 40.519 39.000 -0.169 0.000 1.192 183 F HN 0.194 nan 8.300 nan 0.000 0.476 184 Y N 1.649 122.115 120.300 0.276 0.000 2.749 184 Y HA 0.491 5.041 4.550 -0.000 0.000 0.343 184 Y C -0.715 175.296 175.900 0.186 0.000 1.015 184 Y CA -0.976 57.243 58.100 0.198 0.000 1.270 184 Y CB 1.076 39.623 38.460 0.145 0.000 1.097 184 Y HN 0.147 nan 8.280 nan 0.000 0.571 185 V N 4.572 124.645 119.914 0.265 0.000 2.364 185 V HA 0.356 4.476 4.120 0.000 0.000 0.272 185 V C -2.151 174.166 176.094 0.373 0.000 1.036 185 V CA -2.357 60.086 62.300 0.238 0.000 0.880 185 V CB 1.088 32.912 31.823 0.002 0.000 0.991 185 V HN 0.416 nan 8.190 nan 0.000 0.460 186 P HA 0.264 nan 4.420 nan 0.000 0.267 186 P C -0.386 177.082 177.300 0.280 0.000 1.200 186 P CA -0.012 63.261 63.100 0.288 0.000 0.772 186 P CB 0.604 32.494 31.700 0.317 0.000 0.855 187 R N 1.108 121.696 120.500 0.145 0.000 2.854 187 R HA 0.408 4.748 4.340 0.000 0.000 0.271 187 R C -0.014 176.291 176.300 0.007 0.000 0.996 187 R CA -0.800 55.310 56.100 0.017 0.000 0.961 187 R CB 0.925 31.159 30.300 -0.110 0.000 1.182 187 R HN 0.486 nan 8.270 nan 0.000 0.479 188 D N -0.263 120.117 120.400 -0.033 0.000 2.478 188 D HA 0.011 4.651 4.640 0.000 0.000 0.269 188 D C 0.416 176.693 176.300 -0.040 0.000 1.232 188 D CA -0.382 53.600 54.000 -0.030 0.000 1.059 188 D CB 0.539 41.316 40.800 -0.039 0.000 1.104 188 D HN 0.328 nan 8.370 nan 0.000 0.566 189 E N -0.880 119.302 120.200 -0.031 0.000 2.274 189 E HA -0.102 4.248 4.350 0.000 0.000 0.194 189 E C 0.924 177.500 176.600 -0.040 0.000 0.996 189 E CA 0.415 56.797 56.400 -0.030 0.000 0.840 189 E CB -0.165 29.523 29.700 -0.020 0.000 0.772 189 E HN 0.392 nan 8.360 nan 0.000 0.491 190 N N 0.038 118.710 118.700 -0.047 0.000 2.521 190 N HA -0.050 4.690 4.740 0.000 0.000 0.188 190 N C 1.009 176.472 175.510 -0.079 0.000 1.146 190 N CA 0.906 53.923 53.050 -0.054 0.000 0.893 190 N CB 0.633 39.092 38.487 -0.047 0.000 0.975 190 N HN 0.288 nan 8.380 nan 0.000 0.451 191 G N 0.600 109.338 108.800 -0.103 0.000 2.143 191 G HA2 -0.296 3.664 3.960 0.000 0.000 0.249 191 G HA3 -0.296 3.664 3.960 0.000 0.000 0.249 191 G C 0.164 174.901 174.900 -0.271 0.000 0.981 191 G CA 0.483 45.485 45.100 -0.165 0.000 0.665 191 G HN 0.405 nan 8.290 nan 0.000 0.528 192 K N 0.330 120.605 120.400 -0.209 0.000 2.130 192 K HA 0.646 4.966 4.320 0.000 0.000 0.268 192 K C 0.195 176.674 176.600 -0.202 0.000 0.983 192 K CA -0.982 55.177 56.287 -0.214 0.000 0.893 192 K CB 0.272 32.722 32.500 -0.085 0.000 1.066 192 K HN 0.163 nan 8.250 nan 0.000 0.450 193 Y N 2.224 122.538 120.300 0.023 0.000 2.497 193 Y HA 0.126 4.676 4.550 -0.000 0.000 0.334 193 Y C 0.635 176.534 175.900 -0.002 0.000 1.199 193 Y CA 0.150 58.272 58.100 0.035 0.000 1.425 193 Y CB 0.737 39.229 38.460 0.052 0.000 1.291 193 Y HN 0.341 nan 8.280 nan 0.000 0.562 194 K N 3.139 123.636 120.400 0.162 0.000 2.098 194 K HA 0.384 4.704 4.320 0.000 0.000 0.261 194 K C -0.736 175.823 176.600 -0.069 0.000 0.987 194 K CA -0.878 55.387 56.287 -0.037 0.000 0.916 194 K CB 0.990 33.401 32.500 -0.149 0.000 1.039 194 K HN 0.495 nan 8.250 nan 0.000 0.455 195 K N 1.899 122.168 120.400 -0.218 0.000 2.203 195 K HA 0.381 4.701 4.320 0.000 0.000 0.251 195 K C -1.153 175.258 176.600 -0.315 0.000 0.944 195 K CA -0.729 55.486 56.287 -0.120 0.000 0.829 195 K CB 1.251 33.722 32.500 -0.048 0.000 1.125 195 K HN 0.389 nan 8.250 nan 0.000 0.430 196 Y N -0.007 120.393 120.300 0.167 0.000 2.570 196 Y HA 0.151 4.701 4.550 0.000 0.000 0.345 196 Y C 1.204 177.264 175.900 0.265 0.000 1.014 196 Y CA -0.780 57.428 58.100 0.180 0.000 1.063 196 Y CB 1.984 40.537 38.460 0.154 0.000 1.272 196 Y HN 0.654 nan 8.280 nan 0.000 0.477 197 E N 1.219 121.589 120.200 0.283 0.000 2.086 197 E HA 0.212 4.562 4.350 0.000 0.000 0.190 197 E C -0.180 176.510 176.600 0.149 0.000 0.975 197 E CA 0.729 57.248 56.400 0.199 0.000 0.813 197 E CB 0.311 30.078 29.700 0.112 0.000 0.768 197 E HN 0.610 nan 8.360 nan 0.000 0.457 198 A N -0.436 122.364 122.820 -0.034 0.000 2.423 198 A HA 0.462 4.782 4.320 0.000 0.000 0.304 198 A C -2.248 175.008 177.584 -0.546 0.000 1.104 198 A CA -1.429 50.461 52.037 -0.245 0.000 0.757 198 A CB 0.903 19.863 19.000 -0.066 0.000 1.313 198 A HN -0.142 nan 8.150 nan 0.000 0.423 199 P HA -0.145 nan 4.420 nan 0.000 0.215 199 P C 1.644 178.998 177.300 0.089 0.000 1.157 199 P CA 2.320 65.279 63.100 -0.236 0.000 0.874 199 P CB 0.145 31.836 31.700 -0.015 0.000 0.790 200 G N -0.320 108.523 108.800 0.071 0.000 2.448 200 G HA2 -0.233 3.727 3.960 0.000 0.000 0.219 200 G HA3 -0.233 3.727 3.960 0.000 0.000 0.219 200 G C 1.077 175.941 174.900 -0.060 0.000 1.127 200 G CA 0.770 45.879 45.100 0.014 0.000 0.766 200 G HN 0.194 nan 8.290 nan 0.000 0.552 201 D N 1.032 121.400 120.400 -0.054 0.000 2.218 201 D HA -0.017 4.623 4.640 0.000 0.000 0.204 201 D C 2.579 178.760 176.300 -0.198 0.000 0.976 201 D CA 1.095 55.091 54.000 -0.006 0.000 0.853 201 D CB -0.214 40.675 40.800 0.148 0.000 0.939 201 D HN 0.369 nan 8.370 nan 0.000 0.481 202 A N -0.431 122.085 122.820 -0.507 0.000 2.169 202 A HA -0.052 4.268 4.320 0.000 0.000 0.212 202 A C 1.871 179.199 177.584 -0.427 0.000 1.153 202 A CA 0.072 51.522 52.037 -0.978 0.000 0.756 202 A CB -0.587 17.899 19.000 -0.856 0.000 0.813 202 A HN 0.256 nan 8.150 nan 0.000 0.471 203 Y N 1.147 121.166 120.300 -0.468 0.000 2.070 203 Y HA -0.256 4.294 4.550 0.000 0.000 0.280 203 Y C 2.334 177.962 175.900 -0.454 0.000 1.148 203 Y CA 2.344 60.017 58.100 -0.712 0.000 1.125 203 Y CB 0.048 37.967 38.460 -0.902 0.000 0.975 203 Y HN 0.333 nan 8.280 nan 0.000 0.492 204 E N 0.201 120.247 120.200 -0.256 0.000 2.077 204 E HA -0.202 4.148 4.350 0.000 0.000 0.193 204 E C 1.829 178.300 176.600 -0.216 0.000 0.989 204 E CA 1.501 57.765 56.400 -0.227 0.000 0.800 204 E CB -0.470 29.200 29.700 -0.050 0.000 0.746 204 E HN 0.602 nan 8.360 nan 0.000 0.452 205 D N 0.062 120.382 120.400 -0.134 0.000 2.144 205 D HA -0.082 4.558 4.640 0.000 0.000 0.199 205 D C 1.858 178.121 176.300 -0.061 0.000 0.984 205 D CA 1.214 55.192 54.000 -0.036 0.000 0.834 205 D CB -0.302 40.559 40.800 0.101 0.000 0.955 205 D HN 0.127 nan 8.370 nan 0.000 0.465 206 T N 0.179 114.642 114.554 -0.151 0.000 2.857 206 T HA -0.042 4.308 4.350 0.000 0.000 0.266 206 T C 2.227 176.833 174.700 -0.158 0.000 1.048 206 T CA 0.366 62.421 62.100 -0.076 0.000 1.139 206 T CB -0.119 68.737 68.868 -0.018 0.000 0.874 206 T HN -0.045 nan 8.240 nan 0.000 0.455 207 V N 1.653 121.339 119.914 -0.381 0.000 2.392 207 V HA -0.188 3.932 4.120 0.000 0.000 0.249 207 V C 2.512 178.488 176.094 -0.196 0.000 1.059 207 V CA 1.601 63.677 62.300 -0.373 0.000 1.051 207 V CB -0.497 30.982 31.823 -0.574 0.000 0.658 207 V HN 0.432 nan 8.190 nan 0.000 0.455 208 K N -0.146 120.170 120.400 -0.141 0.000 2.032 208 K HA -0.173 4.147 4.320 0.000 0.000 0.209 208 K C 2.037 178.629 176.600 -0.015 0.000 1.048 208 K CA 1.788 58.038 56.287 -0.062 0.000 0.927 208 K CB -0.185 32.296 32.500 -0.032 0.000 0.712 208 K HN 0.370 nan 8.250 nan 0.000 0.441 209 V N 1.294 121.223 119.914 0.026 0.000 2.358 209 V HA -0.261 3.859 4.120 0.000 0.000 0.246 209 V C 2.315 178.469 176.094 0.101 0.000 1.047 209 V CA 1.761 64.133 62.300 0.120 0.000 1.035 209 V CB -0.390 31.567 31.823 0.223 0.000 0.658 209 V HN 0.376 nan 8.190 nan 0.000 0.452 210 M N -0.608 118.942 119.600 -0.082 0.000 2.149 210 M HA -0.188 4.292 4.480 0.000 0.000 0.261 210 M C 2.364 178.537 176.300 -0.212 0.000 1.064 210 M CA 1.819 56.879 55.300 -0.399 0.000 1.102 210 M CB -0.454 31.890 32.600 -0.426 0.000 1.369 210 M HN 0.157 nan 8.290 nan 0.000 0.408 211 R N -0.271 120.165 120.500 -0.106 0.000 2.237 211 R HA -0.087 4.253 4.340 0.000 0.000 0.219 211 R C 2.202 178.496 176.300 -0.010 0.000 1.080 211 R CA 1.673 57.738 56.100 -0.059 0.000 0.995 211 R CB -0.552 29.720 30.300 -0.047 0.000 0.875 211 R HN 0.533 nan 8.270 nan 0.000 0.462 212 T N -1.545 113.025 114.554 0.028 0.000 3.035 212 T HA -0.001 4.349 4.350 0.000 0.000 0.268 212 T C 1.125 175.877 174.700 0.087 0.000 1.109 212 T CA 0.441 62.579 62.100 0.063 0.000 1.119 212 T CB -0.188 68.735 68.868 0.091 0.000 0.900 212 T HN 0.305 nan 8.240 nan 0.000 0.503 213 L N 0.297 121.579 121.223 0.099 0.000 4.001 213 L HA -0.140 4.200 4.340 0.000 0.000 0.413 213 L C -0.475 176.532 176.870 0.229 0.000 1.185 213 L CA 0.621 55.546 54.840 0.142 0.000 0.963 213 L CB -2.808 39.298 42.059 0.077 0.000 1.976 213 L HN 0.387 nan 8.230 nan 0.000 0.939 214 T N 0.382 115.108 114.554 0.287 0.000 2.934 214 T HA 0.425 4.775 4.350 0.000 0.000 0.328 214 T C -2.216 172.558 174.700 0.122 0.000 1.068 214 T CA -1.059 61.146 62.100 0.176 0.000 1.018 214 T CB 1.826 70.758 68.868 0.106 0.000 1.009 214 T HN -0.051 nan 8.240 nan 0.000 0.471 215 P HA 0.119 nan 4.420 nan 0.000 0.269 215 P C 1.135 178.313 177.300 -0.202 0.000 1.209 215 P CA -0.204 62.556 63.100 -0.567 0.000 0.776 215 P CB 0.746 32.099 31.700 -0.579 0.000 0.876 216 T N -1.115 113.376 114.554 -0.105 0.000 3.014 216 T HA -0.013 4.337 4.350 0.000 0.000 0.263 216 T C 0.242 174.826 174.700 -0.194 0.000 1.078 216 T CA 0.937 63.053 62.100 0.026 0.000 1.135 216 T CB -0.537 68.513 68.868 0.304 0.000 0.895 216 T HN 0.508 nan 8.240 nan 0.000 0.480 217 H N -0.756 118.239 119.070 -0.125 0.000 2.894 217 H HA 0.694 5.250 4.556 0.000 0.000 0.367 217 H C -1.498 173.753 175.328 -0.128 0.000 1.144 217 H CA -0.876 55.114 56.048 -0.096 0.000 1.180 217 H CB 2.255 31.995 29.762 -0.036 0.000 1.758 217 H HN 0.023 nan 8.280 nan 0.000 0.541 218 V N 3.471 123.349 119.914 -0.061 0.000 2.447 218 V HA 0.508 4.628 4.120 0.000 0.000 0.292 218 V C -0.529 175.426 176.094 -0.230 0.000 1.021 218 V CA -0.774 61.434 62.300 -0.154 0.000 0.850 218 V CB 1.327 33.038 31.823 -0.186 0.000 1.005 218 V HN 0.673 nan 8.190 nan 0.000 0.426 219 V N 1.181 120.977 119.914 -0.198 0.000 3.040 219 V HA 0.784 4.904 4.120 0.000 0.000 0.312 219 V C -1.184 174.819 176.094 -0.153 0.000 1.115 219 V CA -0.838 61.326 62.300 -0.227 0.000 0.998 219 V CB 2.465 34.279 31.823 -0.015 0.000 1.042 219 V HN 0.414 nan 8.190 nan 0.000 0.433 220 F N 1.528 121.407 119.950 -0.119 0.000 2.421 220 F HA 0.575 5.102 4.527 -0.000 0.000 0.337 220 F C 1.227 176.930 175.800 -0.161 0.000 1.105 220 F CA -0.825 57.071 58.000 -0.174 0.000 1.049 220 F CB 0.622 39.517 39.000 -0.176 0.000 1.139 220 F HN 0.936 nan 8.300 nan 0.000 0.479 221 N N 1.513 120.209 118.700 -0.007 0.000 2.735 221 N HA -0.237 4.503 4.740 0.000 0.000 0.248 221 N C 1.008 176.517 175.510 -0.002 0.000 1.083 221 N CA 0.690 53.705 53.050 -0.059 0.000 0.703 221 N CB -0.704 37.730 38.487 -0.088 0.000 1.005 221 N HN 1.174 nan 8.380 nan 0.000 0.550 222 G N -2.069 106.752 108.800 0.037 0.000 2.199 222 G HA2 -0.028 3.932 3.960 0.000 0.000 0.254 222 G HA3 -0.028 3.932 3.960 0.000 0.000 0.254 222 G C -0.023 174.946 174.900 0.116 0.000 0.982 222 G CA 0.714 45.881 45.100 0.112 0.000 0.632 222 G HN 1.379 nan 8.290 nan 0.000 0.529 223 A N -1.231 121.619 122.820 0.050 0.000 2.605 223 A HA 0.751 5.071 4.320 0.000 0.000 0.294 223 A C -0.144 177.424 177.584 -0.027 0.000 1.062 223 A CA 0.105 52.144 52.037 0.002 0.000 0.682 223 A CB 1.033 20.012 19.000 -0.035 0.000 1.278 223 A HN 1.485 nan 8.150 nan 0.000 0.410 224 V N 1.599 121.494 119.914 -0.032 0.000 2.584 224 V HA 0.346 4.466 4.120 0.000 0.000 0.303 224 V C 1.693 177.747 176.094 -0.067 0.000 1.035 224 V CA 2.115 64.379 62.300 -0.060 0.000 1.172 224 V CB 0.184 31.990 31.823 -0.028 0.000 0.896 224 V HN 2.485 nan 8.190 nan 0.000 0.486 225 G N 3.988 112.728 108.800 -0.099 0.000 2.153 225 G HA2 -0.246 3.714 3.960 0.000 0.000 0.252 225 G HA3 -0.246 3.714 3.960 0.000 0.000 0.252 225 G C 0.954 175.805 174.900 -0.081 0.000 0.994 225 G CA 0.464 45.503 45.100 -0.101 0.000 0.698 225 G HN 1.436 nan 8.290 nan 0.000 0.521 226 A N -0.716 122.067 122.820 -0.062 0.000 2.019 226 A HA 0.336 4.656 4.320 0.000 0.000 0.219 226 A C 1.782 179.325 177.584 -0.067 0.000 1.164 226 A CA 1.544 53.553 52.037 -0.047 0.000 0.644 226 A CB -0.082 18.901 19.000 -0.029 0.000 0.805 226 A HN 0.945 nan 8.150 nan 0.000 0.449 227 L N 0.996 122.166 121.223 -0.089 0.000 3.108 227 L HA 0.228 4.568 4.340 0.000 0.000 0.251 227 L C 0.295 177.066 176.870 -0.164 0.000 1.315 227 L CA -0.106 54.647 54.840 -0.145 0.000 1.048 227 L CB -0.011 41.940 42.059 -0.180 0.000 1.432 227 L HN 0.429 nan 8.230 nan 0.000 0.543 228 T N -4.369 110.103 114.554 -0.136 0.000 2.831 228 T HA 0.820 5.170 4.350 0.000 0.000 0.287 228 T C 0.660 175.358 174.700 -0.004 0.000 1.070 228 T CA 0.012 62.040 62.100 -0.120 0.000 1.010 228 T CB 2.398 71.111 68.868 -0.259 0.000 1.264 228 T HN 0.307 nan 8.240 nan 0.000 0.532 229 G N 1.984 110.832 108.800 0.081 0.000 2.583 229 G HA2 -0.345 3.615 3.960 0.000 0.000 0.292 229 G HA3 -0.345 3.615 3.960 0.000 0.000 0.292 229 G C 0.485 175.417 174.900 0.054 0.000 1.203 229 G CA 1.025 46.167 45.100 0.070 0.000 0.987 229 G HN 1.345 nan 8.290 nan 0.000 0.554 230 D N 0.672 121.097 120.400 0.041 0.000 2.378 230 D HA 0.030 4.670 4.640 0.000 0.000 0.227 230 D C 1.568 177.894 176.300 0.043 0.000 1.012 230 D CA 1.356 55.382 54.000 0.043 0.000 0.905 230 D CB -0.019 40.805 40.800 0.040 0.000 0.895 230 D HN 0.509 nan 8.370 nan 0.000 0.532 231 K N 0.137 120.550 120.400 0.021 0.000 2.373 231 K HA 0.342 4.662 4.320 0.000 0.000 0.202 231 K C 0.571 177.125 176.600 -0.077 0.000 1.025 231 K CA -0.208 56.080 56.287 0.001 0.000 1.115 231 K CB 0.992 33.487 32.500 -0.009 0.000 0.858 231 K HN 0.156 nan 8.250 nan 0.000 0.525 232 A N 1.647 124.432 122.820 -0.058 0.000 2.520 232 A HA 0.129 4.449 4.320 0.000 0.000 0.235 232 A C 0.495 177.925 177.584 -0.257 0.000 1.065 232 A CA 0.082 52.045 52.037 -0.124 0.000 0.764 232 A CB -0.004 19.001 19.000 0.008 0.000 1.002 232 A HN 0.230 nan 8.150 nan 0.000 0.502 233 M N 1.395 120.644 119.600 -0.584 0.000 2.226 233 M HA 0.323 4.803 4.480 0.000 0.000 0.324 233 M C 0.766 176.826 176.300 -0.400 0.000 1.112 233 M CA 0.549 55.308 55.300 -0.903 0.000 1.176 233 M CB 0.760 32.152 32.600 -2.014 0.000 1.430 233 M HN 0.889 nan 8.290 nan 0.000 0.462 234 T N -0.647 113.885 114.554 -0.038 0.000 2.906 234 T HA 0.944 5.294 4.350 0.000 0.000 0.295 234 T C -0.883 173.945 174.700 0.214 0.000 1.075 234 T CA -0.861 61.314 62.100 0.126 0.000 1.005 234 T CB 2.087 71.030 68.868 0.125 0.000 1.136 234 T HN 0.886 nan 8.240 nan 0.000 0.498 235 A N 0.482 123.316 122.820 0.024 0.000 2.536 235 A HA 1.002 5.322 4.320 0.000 0.000 0.293 235 A C -1.259 176.245 177.584 -0.134 0.000 1.119 235 A CA -0.674 51.300 52.037 -0.104 0.000 0.654 235 A CB 0.811 19.538 19.000 -0.457 0.000 1.291 235 A HN 1.853 nan 8.150 nan 0.000 0.439 236 A N -0.588 122.173 122.820 -0.098 0.000 2.469 236 A HA 0.700 5.020 4.320 0.000 0.000 0.299 236 A C -0.496 177.093 177.584 0.008 0.000 1.098 236 A CA -0.492 51.527 52.037 -0.029 0.000 0.737 236 A CB 0.978 19.987 19.000 0.015 0.000 1.312 236 A HN 1.667 nan 8.150 nan 0.000 0.414 237 V N 1.453 121.398 119.914 0.052 0.000 2.584 237 V HA 0.350 4.470 4.120 0.000 0.000 0.303 237 V C 1.622 177.749 176.094 0.055 0.000 1.035 237 V CA 2.271 64.620 62.300 0.082 0.000 1.172 237 V CB 0.137 32.006 31.823 0.077 0.000 0.896 237 V HN 2.176 nan 8.190 nan 0.000 0.486 238 G N 3.607 112.436 108.800 0.048 0.000 2.217 238 G HA2 -0.243 3.717 3.960 0.000 0.000 0.246 238 G HA3 -0.243 3.717 3.960 0.000 0.000 0.246 238 G C 0.183 175.099 174.900 0.027 0.000 0.990 238 G CA 0.282 45.395 45.100 0.022 0.000 0.627 238 G HN 0.762 nan 8.290 nan 0.000 0.522 239 E N 0.954 121.189 120.200 0.057 0.000 2.331 239 E HA 0.546 4.896 4.350 0.000 0.000 0.272 239 E C 0.078 176.707 176.600 0.048 0.000 1.036 239 E CA -0.489 55.946 56.400 0.060 0.000 0.864 239 E CB 0.377 30.117 29.700 0.067 0.000 1.035 239 E HN 0.287 nan 8.360 nan 0.000 0.408 240 K N 2.857 123.252 120.400 -0.008 0.000 2.263 240 K HA 0.362 4.682 4.320 0.000 0.000 0.272 240 K C -1.277 175.198 176.600 -0.208 0.000 1.033 240 K CA -0.654 55.534 56.287 -0.166 0.000 0.884 240 K CB 1.706 34.150 32.500 -0.093 0.000 1.107 240 K HN 0.213 nan 8.250 nan 0.000 0.460 241 V N 4.261 123.999 119.914 -0.294 0.000 2.604 241 V HA 0.339 4.459 4.120 0.000 0.000 0.305 241 V C -0.845 175.079 176.094 -0.284 0.000 1.043 241 V CA -1.058 61.164 62.300 -0.131 0.000 0.888 241 V CB 1.751 33.675 31.823 0.168 0.000 0.995 241 V HN 0.570 nan 8.190 nan 0.000 0.429 242 L N 5.906 126.976 121.223 -0.254 0.000 2.282 242 L HA 0.626 4.966 4.340 0.000 0.000 0.288 242 L C -0.564 176.284 176.870 -0.036 0.000 1.033 242 L CA 0.212 54.943 54.840 -0.183 0.000 0.807 242 L CB 1.019 42.815 42.059 -0.438 0.000 1.209 242 L HN 0.552 nan 8.230 nan 0.000 0.423 243 I N 6.102 126.727 120.570 0.093 0.000 2.359 243 I HA 0.296 4.466 4.170 0.000 0.000 0.284 243 I C -0.571 175.671 176.117 0.207 0.000 1.018 243 I CA -0.742 60.644 61.300 0.144 0.000 1.173 243 I CB 1.450 39.520 38.000 0.117 0.000 1.326 243 I HN 0.229 nan 8.210 nan 0.000 0.462 244 V N 5.840 125.864 119.914 0.183 0.000 2.498 244 V HA 0.224 4.344 4.120 0.000 0.000 0.279 244 V C -0.328 175.967 176.094 0.336 0.000 1.048 244 V CA -0.328 62.118 62.300 0.245 0.000 0.967 244 V CB 0.994 32.915 31.823 0.164 0.000 0.988 244 V HN 0.642 nan 8.190 nan 0.000 0.473 245 H N 2.686 121.900 119.070 0.240 0.000 2.667 245 H HA 0.653 5.209 4.556 0.000 0.000 0.353 245 H C -0.297 175.128 175.328 0.163 0.000 1.072 245 H CA -0.228 55.928 56.048 0.181 0.000 1.214 245 H CB 1.597 31.492 29.762 0.222 0.000 1.600 245 H HN 0.796 nan 8.280 nan 0.000 0.527 246 S N 4.624 120.511 115.700 0.311 0.000 2.568 246 S HA 0.461 4.931 4.470 0.000 0.000 0.293 246 S C -1.178 173.521 174.600 0.164 0.000 1.089 246 S CA -0.949 57.387 58.200 0.226 0.000 0.945 246 S CB 2.464 65.787 63.200 0.206 0.000 1.077 246 S HN 0.618 nan 8.310 nan 0.000 0.485 247 Q N 0.698 120.551 119.800 0.088 0.000 2.309 247 Q HA 0.524 4.864 4.340 0.000 0.000 0.254 247 Q C 0.043 176.039 176.000 -0.007 0.000 0.938 247 Q CA -0.368 55.454 55.803 0.032 0.000 0.789 247 Q CB 1.768 30.524 28.738 0.029 0.000 1.313 247 Q HN 0.970 nan 8.270 nan 0.000 0.438 248 A N 3.170 125.964 122.820 -0.042 0.000 2.123 248 A HA -0.007 4.313 4.320 0.000 0.000 0.214 248 A C 1.172 178.706 177.584 -0.084 0.000 1.152 248 A CA 1.412 53.404 52.037 -0.075 0.000 0.728 248 A CB 0.174 19.099 19.000 -0.125 0.000 0.814 248 A HN 0.638 nan 8.150 nan 0.000 0.464 249 N N -1.770 116.900 118.700 -0.051 0.000 2.211 249 N HA 0.150 4.890 4.740 0.000 0.000 0.216 249 N C 0.114 175.629 175.510 0.008 0.000 1.240 249 N CA -0.007 53.026 53.050 -0.029 0.000 0.895 249 N CB 0.544 39.021 38.487 -0.016 0.000 1.102 249 N HN 0.318 nan 8.380 nan 0.000 0.498 250 R N 0.169 120.672 120.500 0.004 0.000 2.604 250 R HA 0.244 4.584 4.340 0.000 0.000 0.270 250 R C -1.561 174.721 176.300 -0.031 0.000 1.052 250 R CA -0.638 55.471 56.100 0.015 0.000 0.902 250 R CB 0.907 31.234 30.300 0.045 0.000 1.233 250 R HN 0.019 nan 8.270 nan 0.000 0.455 251 D N 1.288 121.666 120.400 -0.037 0.000 2.449 251 D HA 0.097 4.737 4.640 0.000 0.000 0.236 251 D C -0.146 176.051 176.300 -0.171 0.000 1.149 251 D CA 0.838 54.740 54.000 -0.164 0.000 0.878 251 D CB 1.433 42.229 40.800 -0.006 0.000 1.198 251 D HN 0.424 nan 8.370 nan 0.000 0.446 252 T N -0.250 114.098 114.554 -0.344 0.000 2.864 252 T HA 0.594 4.944 4.350 0.000 0.000 0.299 252 T C -1.364 173.140 174.700 -0.327 0.000 1.166 252 T CA -1.010 60.945 62.100 -0.242 0.000 1.007 252 T CB 1.026 69.795 68.868 -0.166 0.000 1.219 252 T HN 0.503 nan 8.240 nan 0.000 0.506 253 R N 2.000 122.376 120.500 -0.207 0.000 2.629 253 R HA 0.398 4.738 4.340 0.000 0.000 0.275 253 R C -3.196 172.871 176.300 -0.388 0.000 1.719 253 R CA -1.795 54.204 56.100 -0.168 0.000 1.472 253 R CB 0.687 31.031 30.300 0.073 0.000 1.237 253 R HN 0.320 nan 8.270 nan 0.000 0.589 254 P HA 0.033 nan 4.420 nan 0.000 0.269 254 P C -1.080 175.444 177.300 -1.294 0.000 1.209 254 P CA 0.145 62.611 63.100 -1.056 0.000 0.776 254 P CB 0.447 31.458 31.700 -1.147 0.000 0.876 255 H N 1.447 119.910 119.070 -1.012 0.000 3.042 255 H HA 0.485 5.041 4.556 -0.000 0.000 0.345 255 H C -1.685 173.463 175.328 -0.300 0.000 1.052 255 H CA -0.888 54.781 56.048 -0.632 0.000 1.311 255 H CB 0.764 30.396 29.762 -0.216 0.000 1.810 255 H HN 0.180 nan 8.280 nan 0.000 0.505 256 L N 6.884 127.932 121.223 -0.292 0.000 2.259 256 L HA 0.392 4.732 4.340 0.000 0.000 0.288 256 L C -0.848 176.052 176.870 0.050 0.000 1.051 256 L CA -0.154 54.730 54.840 0.073 0.000 0.824 256 L CB -0.045 42.025 42.059 0.019 0.000 1.206 256 L HN 0.625 nan 8.230 nan 0.000 0.429 257 I N 6.590 127.392 120.570 0.386 0.000 2.578 257 I HA 0.239 4.409 4.170 0.000 0.000 0.286 257 I C 1.384 177.651 176.117 0.251 0.000 1.126 257 I CA 0.855 62.385 61.300 0.384 0.000 1.380 257 I CB -0.108 38.104 38.000 0.353 0.000 1.408 257 I HN 0.918 nan 8.210 nan 0.000 0.532 258 G N 4.113 112.990 108.800 0.128 0.000 2.195 258 G HA2 -0.148 3.812 3.960 0.000 0.000 0.224 258 G HA3 -0.148 3.812 3.960 0.000 0.000 0.224 258 G C 0.272 175.257 174.900 0.142 0.000 0.990 258 G CA -0.260 44.864 45.100 0.040 0.000 0.639 258 G HN 0.940 nan 8.290 nan 0.000 0.514 259 G N -1.315 107.476 108.800 -0.014 0.000 3.243 259 G HA2 0.770 4.730 3.960 0.000 0.000 0.248 259 G HA3 0.770 4.730 3.960 0.000 0.000 0.248 259 G C -0.860 173.496 174.900 -0.906 0.000 1.267 259 G CA -0.160 44.728 45.100 -0.355 0.000 0.906 259 G HN 0.586 nan 8.290 nan 0.000 0.592 260 H N -2.483 116.087 119.070 -0.833 0.000 2.942 260 H HA 0.579 5.135 4.556 0.000 0.000 0.316 260 H C -0.093 174.960 175.328 -0.458 0.000 1.323 260 H CA -0.152 55.645 56.048 -0.418 0.000 1.144 260 H CB 1.726 31.385 29.762 -0.171 0.000 1.866 260 H HN 0.790 nan 8.280 nan 0.000 0.545 261 G N 0.134 108.889 108.800 -0.076 0.000 2.547 261 G HA2 0.167 4.127 3.960 0.000 0.000 0.327 261 G HA3 0.167 4.127 3.960 0.000 0.000 0.327 261 G C -0.279 174.484 174.900 -0.227 0.000 1.118 261 G CA -0.390 44.467 45.100 -0.405 0.000 1.022 261 G HN 0.566 nan 8.290 nan 0.000 0.464 262 D N 1.118 121.485 120.400 -0.056 0.000 2.117 262 D HA -0.043 4.597 4.640 0.000 0.000 0.197 262 D C -0.122 175.762 176.300 -0.693 0.000 0.987 262 D CA 1.561 55.405 54.000 -0.259 0.000 0.829 262 D CB 0.124 40.858 40.800 -0.110 0.000 0.961 262 D HN 0.511 nan 8.370 nan 0.000 0.460 263 Y N -0.923 119.263 120.300 -0.190 0.000 2.406 263 Y HA 0.475 5.025 4.550 0.000 0.000 0.340 263 Y C -0.487 175.074 175.900 -0.565 0.000 0.975 263 Y CA -0.953 56.880 58.100 -0.445 0.000 1.056 263 Y CB 2.323 40.421 38.460 -0.604 0.000 1.210 263 Y HN -0.428 nan 8.280 nan 0.000 0.448 264 V N 2.691 122.294 119.914 -0.517 0.000 2.482 264 V HA 0.206 4.326 4.120 0.000 0.000 0.295 264 V C -1.003 174.869 176.094 -0.369 0.000 1.026 264 V CA -1.128 60.878 62.300 -0.489 0.000 0.856 264 V CB 1.432 32.855 31.823 -0.667 0.000 1.001 264 V HN 0.782 nan 8.190 nan 0.000 0.424 265 W N 4.176 125.471 121.300 -0.008 0.000 2.290 265 W HA 0.321 4.981 4.660 0.000 0.000 0.408 265 W C 1.080 177.589 176.519 -0.017 0.000 0.966 265 W CA -0.240 57.119 57.345 0.022 0.000 1.579 265 W CB 0.543 30.052 29.460 0.082 0.000 1.662 265 W HN 0.815 nan 8.180 nan 0.000 0.341 266 A N 1.814 124.709 122.820 0.125 0.000 2.015 266 A HA -0.176 4.144 4.320 0.000 0.000 0.219 266 A C 2.102 179.764 177.584 0.130 0.000 1.163 266 A CA 2.102 54.228 52.037 0.149 0.000 0.646 266 A CB -0.537 18.566 19.000 0.172 0.000 0.806 266 A HN 0.475 nan 8.150 nan 0.000 0.448 267 T N -4.532 110.082 114.554 0.100 0.000 3.113 267 T HA 0.357 4.707 4.350 0.000 0.000 0.256 267 T C 1.476 176.142 174.700 -0.056 0.000 1.131 267 T CA 1.165 63.288 62.100 0.037 0.000 1.074 267 T CB -0.102 68.785 68.868 0.032 0.000 0.944 267 T HN 1.662 nan 8.240 nan 0.000 0.516 268 G N 1.335 110.112 108.800 -0.037 0.000 2.179 268 G HA2 -0.210 3.750 3.960 0.000 0.000 0.260 268 G HA3 -0.210 3.750 3.960 0.000 0.000 0.260 268 G C -0.082 174.481 174.900 -0.563 0.000 0.977 268 G CA 0.117 45.075 45.100 -0.237 0.000 0.641 268 G HN 0.615 nan 8.290 nan 0.000 0.533 269 K N 0.012 120.199 120.400 -0.356 0.000 2.307 269 K HA 0.575 4.895 4.320 0.000 0.000 0.263 269 K C 0.603 177.086 176.600 -0.195 0.000 0.973 269 K CA -1.123 54.918 56.287 -0.409 0.000 0.846 269 K CB 0.859 33.237 32.500 -0.202 0.000 1.100 269 K HN 0.135 nan 8.250 nan 0.000 0.438 270 F N 0.654 120.532 119.950 -0.120 0.000 2.502 270 F HA -0.074 4.453 4.527 -0.000 0.000 0.298 270 F C 1.398 177.244 175.800 0.077 0.000 1.111 270 F CA 0.262 58.165 58.000 -0.160 0.000 1.445 270 F CB 0.187 39.007 39.000 -0.301 0.000 1.081 270 F HN 0.416 nan 8.300 nan 0.000 0.558 271 N N -0.420 118.407 118.700 0.213 0.000 2.467 271 N HA -0.012 4.728 4.740 0.000 0.000 0.184 271 N C 0.081 175.688 175.510 0.162 0.000 1.106 271 N CA 0.525 53.677 53.050 0.169 0.000 0.892 271 N CB -0.124 38.432 38.487 0.115 0.000 0.969 271 N HN -0.019 nan 8.380 nan 0.000 0.454 272 T N 3.356 118.025 114.554 0.191 0.000 2.733 272 T HA 0.284 4.634 4.350 0.000 0.000 0.294 272 T C -2.491 172.354 174.700 0.243 0.000 0.956 272 T CA -1.334 60.870 62.100 0.173 0.000 0.987 272 T CB 1.703 70.652 68.868 0.136 0.000 0.920 272 T HN -0.027 nan 8.240 nan 0.000 0.470 273 P HA 0.120 nan 4.420 nan 0.000 0.264 273 P C -2.372 174.929 177.300 0.002 0.000 1.183 273 P CA -1.106 62.060 63.100 0.111 0.000 0.763 273 P CB -0.356 31.378 31.700 0.056 0.000 0.807 274 P HA 0.114 nan 4.420 nan 0.000 0.275 274 P C -0.429 176.723 177.300 -0.247 0.000 1.228 274 P CA 0.001 62.811 63.100 -0.484 0.000 0.786 274 P CB 0.650 31.684 31.700 -1.111 0.000 0.927 275 D N 0.280 120.555 120.400 -0.208 0.000 2.368 275 D HA 0.208 4.848 4.640 0.000 0.000 0.240 275 D C 0.339 176.512 176.300 -0.213 0.000 1.169 275 D CA 0.207 54.117 54.000 -0.151 0.000 0.906 275 D CB 0.641 41.384 40.800 -0.094 0.000 1.187 275 D HN 0.195 nan 8.370 nan 0.000 0.435 276 V N -2.631 117.173 119.914 -0.184 0.000 3.074 276 V HA 0.429 4.549 4.120 0.000 0.000 0.314 276 V C -0.414 175.556 176.094 -0.207 0.000 1.117 276 V CA -0.995 61.146 62.300 -0.265 0.000 1.014 276 V CB 2.072 33.727 31.823 -0.281 0.000 1.057 276 V HN 0.514 nan 8.190 nan 0.000 0.438 277 D N 0.120 120.370 120.400 -0.250 0.000 2.772 277 D HA -0.140 4.500 4.640 0.000 0.000 0.233 277 D C 0.160 176.424 176.300 -0.059 0.000 1.143 277 D CA 1.028 54.917 54.000 -0.184 0.000 0.700 277 D CB -0.681 40.010 40.800 -0.181 0.000 1.076 277 D HN 0.796 nan 8.370 nan 0.000 0.430 278 Q N 0.196 119.980 119.800 -0.028 0.000 2.332 278 Q HA 0.107 4.447 4.340 0.000 0.000 0.263 278 Q C 1.782 177.938 176.000 0.259 0.000 0.979 278 Q CA 0.228 56.099 55.803 0.114 0.000 0.885 278 Q CB 0.989 29.796 28.738 0.115 0.000 1.218 278 Q HN 0.593 nan 8.270 nan 0.000 0.405 279 E N 1.059 121.396 120.200 0.229 0.000 2.057 279 E HA 0.017 4.367 4.350 0.000 0.000 0.190 279 E C -0.304 176.356 176.600 0.100 0.000 0.969 279 E CA 0.617 57.105 56.400 0.146 0.000 0.812 279 E CB 0.329 30.115 29.700 0.143 0.000 0.777 279 E HN 0.355 nan 8.360 nan 0.000 0.455 280 T N 1.154 115.817 114.554 0.181 0.000 2.991 280 T HA 0.386 4.736 4.350 0.000 0.000 0.303 280 T C -1.417 173.405 174.700 0.204 0.000 1.015 280 T CA -0.870 61.254 62.100 0.040 0.000 1.007 280 T CB 0.801 69.659 68.868 -0.017 0.000 1.034 280 T HN 0.359 nan 8.240 nan 0.000 0.446 281 W N 2.258 123.584 121.300 0.043 0.000 2.594 281 W HA 0.877 5.537 4.660 -0.000 0.000 0.365 281 W C -1.193 175.405 176.519 0.132 0.000 1.196 281 W CA -1.430 55.958 57.345 0.072 0.000 1.258 281 W CB 0.641 30.128 29.460 0.045 0.000 1.405 281 W HN 0.500 nan 8.180 nan 0.000 0.640 282 F N 1.963 122.026 119.950 0.187 0.000 2.539 282 F HA 0.604 5.131 4.527 0.000 0.000 0.318 282 F C -1.206 174.647 175.800 0.088 0.000 1.135 282 F CA -1.695 56.341 58.000 0.060 0.000 0.915 282 F CB 1.002 40.030 39.000 0.047 0.000 1.176 282 F HN 0.253 nan 8.300 nan 0.000 0.440 283 I N 8.344 128.568 120.570 -0.576 0.000 2.410 283 I HA 0.362 4.532 4.170 0.000 0.000 0.286 283 I C -2.352 173.375 176.117 -0.651 0.000 1.009 283 I CA -2.100 58.969 61.300 -0.385 0.000 1.111 283 I CB 2.009 39.888 38.000 -0.202 0.000 1.262 283 I HN 0.362 nan 8.210 nan 0.000 0.443 284 P HA 0.118 nan 4.420 nan 0.000 0.274 284 P C 0.165 177.392 177.300 -0.121 0.000 1.231 284 P CA -0.114 62.840 63.100 -0.243 0.000 0.790 284 P CB 0.785 32.500 31.700 0.026 0.000 0.951 285 G N 0.540 109.298 108.800 -0.070 0.000 2.321 285 G HA2 0.287 4.247 3.960 0.000 0.000 0.237 285 G HA3 0.287 4.247 3.960 0.000 0.000 0.237 285 G C 0.997 175.914 174.900 0.029 0.000 1.282 285 G CA 0.348 45.437 45.100 -0.018 0.000 0.886 285 G HN 0.904 nan 8.290 nan 0.000 0.528 286 G N -0.339 108.491 108.800 0.050 0.000 2.132 286 G HA2 0.285 4.245 3.960 0.000 0.000 0.234 286 G HA3 0.285 4.245 3.960 0.000 0.000 0.234 286 G C 0.302 175.332 174.900 0.216 0.000 0.989 286 G CA 0.694 45.891 45.100 0.162 0.000 0.676 286 G HN 2.125 nan 8.290 nan 0.000 0.522 287 A N -1.288 121.593 122.820 0.101 0.000 2.594 287 A HA 1.103 5.423 4.320 0.000 0.000 0.291 287 A C -0.112 177.496 177.584 0.041 0.000 1.105 287 A CA 0.255 52.342 52.037 0.084 0.000 0.694 287 A CB 1.251 20.274 19.000 0.040 0.000 1.291 287 A HN 2.083 nan 8.150 nan 0.000 0.410 288 A N -0.341 122.485 122.820 0.010 0.000 2.355 288 A HA 0.915 5.235 4.320 0.000 0.000 0.324 288 A C 0.210 177.795 177.584 0.003 0.000 1.117 288 A CA -0.029 52.023 52.037 0.025 0.000 0.785 288 A CB 1.395 20.392 19.000 -0.005 0.000 1.254 288 A HN 2.148 nan 8.150 nan 0.000 0.453 289 G N -0.993 107.867 108.800 0.100 0.000 2.730 289 G HA2 0.832 4.792 3.960 0.000 0.000 0.289 289 G HA3 0.832 4.792 3.960 0.000 0.000 0.289 289 G C -0.824 174.206 174.900 0.217 0.000 1.341 289 G CA -0.116 45.067 45.100 0.139 0.000 0.932 289 G HN 1.779 nan 8.290 nan 0.000 0.481 290 A N -1.185 121.799 122.820 0.274 0.000 2.486 290 A HA 0.935 5.255 4.320 0.000 0.000 0.300 290 A C -0.555 177.244 177.584 0.359 0.000 1.048 290 A CA -0.024 52.222 52.037 0.349 0.000 0.696 290 A CB 1.665 20.886 19.000 0.369 0.000 1.278 290 A HN 2.188 nan 8.150 nan 0.000 0.405 291 A N 0.969 123.944 122.820 0.258 0.000 2.393 291 A HA 0.769 5.089 4.320 0.000 0.000 0.306 291 A C -1.504 176.208 177.584 0.214 0.000 1.050 291 A CA -0.367 51.681 52.037 0.018 0.000 0.724 291 A CB 0.907 19.697 19.000 -0.350 0.000 1.248 291 A HN 1.507 nan 8.150 nan 0.000 0.424 292 F N 2.603 122.608 119.950 0.093 0.000 2.426 292 F HA 0.694 5.221 4.527 0.000 0.000 0.348 292 F C -1.277 174.618 175.800 0.160 0.000 1.124 292 F CA -0.626 57.491 58.000 0.195 0.000 1.008 292 F CB 1.313 40.507 39.000 0.323 0.000 1.139 292 F HN 0.597 nan 8.300 nan 0.000 0.452 293 Y N 3.594 123.795 120.300 -0.165 0.000 2.470 293 Y HA 0.469 5.019 4.550 -0.000 0.000 0.341 293 Y C -0.995 174.728 175.900 -0.295 0.000 1.021 293 Y CA -1.040 56.934 58.100 -0.211 0.000 1.025 293 Y CB 2.029 40.236 38.460 -0.422 0.000 1.266 293 Y HN 0.505 nan 8.280 nan 0.000 0.448 294 T N 7.137 121.236 114.554 -0.759 0.000 2.753 294 T HA 0.364 4.714 4.350 0.000 0.000 0.297 294 T C -0.609 173.473 174.700 -1.030 0.000 0.981 294 T CA -0.228 61.511 62.100 -0.600 0.000 0.956 294 T CB -0.413 68.310 68.868 -0.243 0.000 0.936 294 T HN 0.362 nan 8.240 nan 0.000 0.463 295 F N 2.655 122.248 119.950 -0.594 0.000 2.572 295 F HA 0.117 4.644 4.527 0.000 0.000 0.370 295 F C 1.814 177.484 175.800 -0.216 0.000 1.103 295 F CA 0.211 57.980 58.000 -0.386 0.000 1.286 295 F CB 0.802 39.684 39.000 -0.197 0.000 1.105 295 F HN 0.479 nan 8.300 nan 0.000 0.583 296 Q N 1.203 121.045 119.800 0.070 0.000 2.245 296 Q HA 0.171 4.511 4.340 0.000 0.000 0.236 296 Q C -0.276 175.758 176.000 0.057 0.000 0.842 296 Q CA 0.320 56.143 55.803 0.033 0.000 0.945 296 Q CB 1.149 29.878 28.738 -0.015 0.000 1.122 296 Q HN 0.613 nan 8.270 nan 0.000 0.506 297 Q N 0.962 120.887 119.800 0.209 0.000 2.372 297 Q HA 0.480 4.820 4.340 0.000 0.000 0.273 297 Q C -2.516 173.710 176.000 0.377 0.000 1.078 297 Q CA -1.759 54.129 55.803 0.142 0.000 0.806 297 Q CB 2.979 31.718 28.738 0.001 0.000 1.332 297 Q HN -0.018 nan 8.270 nan 0.000 0.435 298 P HA 0.600 nan 4.420 nan 0.000 0.281 298 P C -0.031 177.504 177.300 0.392 0.000 1.281 298 P CA 0.179 63.489 63.100 0.350 0.000 0.811 298 P CB 1.223 33.091 31.700 0.279 0.000 1.154 299 G N -0.462 108.519 108.800 0.301 0.000 2.422 299 G HA2 -0.022 3.938 3.960 0.000 0.000 0.607 299 G HA3 -0.022 3.938 3.960 0.000 0.000 0.607 299 G C -1.285 173.757 174.900 0.237 0.000 1.270 299 G CA -0.792 44.432 45.100 0.206 0.000 0.992 299 G HN 0.453 nan 8.290 nan 0.000 0.499 300 I N 0.767 121.409 120.570 0.119 0.000 2.474 300 I HA 0.505 4.675 4.170 0.000 0.000 0.287 300 I C -0.073 176.124 176.117 0.134 0.000 1.048 300 I CA -0.648 60.734 61.300 0.138 0.000 1.383 300 I CB 0.280 38.270 38.000 -0.017 0.000 1.412 300 I HN 0.412 nan 8.210 nan 0.000 0.531 301 Y N 3.391 123.819 120.300 0.213 0.000 2.509 301 Y HA 0.691 5.241 4.550 -0.000 0.000 0.341 301 Y C 0.364 176.466 175.900 0.335 0.000 1.038 301 Y CA -1.109 57.165 58.100 0.290 0.000 1.089 301 Y CB 1.796 40.493 38.460 0.395 0.000 1.241 301 Y HN 0.623 nan 8.280 nan 0.000 0.468 302 A N 1.913 125.034 122.820 0.501 0.000 2.330 302 A HA 0.599 4.919 4.320 0.000 0.000 0.327 302 A C -2.098 175.822 177.584 0.560 0.000 1.155 302 A CA -0.608 51.760 52.037 0.552 0.000 0.803 302 A CB 0.447 19.742 19.000 0.493 0.000 1.208 302 A HN 0.692 nan 8.150 nan 0.000 0.477 303 Y N 2.883 123.424 120.300 0.402 0.000 2.328 303 Y HA 0.532 5.082 4.550 0.000 0.000 0.337 303 Y C -0.271 175.808 175.900 0.299 0.000 0.966 303 Y CA -0.565 57.729 58.100 0.323 0.000 1.136 303 Y CB 1.480 40.145 38.460 0.342 0.000 1.170 303 Y HN 0.845 nan 8.280 nan 0.000 0.470 304 V N 3.165 122.992 119.914 -0.145 0.000 3.130 304 V HA 0.554 4.674 4.120 0.000 0.000 0.310 304 V C -0.959 175.039 176.094 -0.160 0.000 1.158 304 V CA -1.229 61.018 62.300 -0.089 0.000 1.029 304 V CB 1.959 33.642 31.823 -0.234 0.000 1.057 304 V HN 0.816 nan 8.190 nan 0.000 0.436 305 N N 1.502 120.169 118.700 -0.055 0.000 2.430 305 N HA 0.140 4.880 4.740 0.000 0.000 0.265 305 N C 0.242 175.667 175.510 -0.142 0.000 1.100 305 N CA 0.101 53.089 53.050 -0.103 0.000 0.961 305 N CB 0.322 38.769 38.487 -0.067 0.000 1.075 305 N HN 0.963 nan 8.380 nan 0.000 0.478 306 H N 3.261 122.223 119.070 -0.180 0.000 2.645 306 H HA 0.072 4.628 4.556 0.000 0.000 0.300 306 H C -0.339 174.929 175.328 -0.100 0.000 1.065 306 H CA -0.087 55.865 56.048 -0.160 0.000 1.173 306 H CB -0.066 29.576 29.762 -0.200 0.000 1.383 306 H HN 0.530 nan 8.280 nan 0.000 0.566 307 N N 1.535 120.233 118.700 -0.004 0.000 2.402 307 N HA -0.018 4.722 4.740 0.000 0.000 0.252 307 N C 1.078 176.527 175.510 -0.102 0.000 1.118 307 N CA -0.139 52.899 53.050 -0.020 0.000 0.945 307 N CB 0.540 39.019 38.487 -0.014 0.000 1.147 307 N HN 0.363 nan 8.380 nan 0.000 0.495 308 L N 4.027 125.188 121.223 -0.104 0.000 2.275 308 L HA -0.073 4.267 4.340 0.000 0.000 0.215 308 L C 1.978 178.849 176.870 0.002 0.000 1.119 308 L CA 0.671 55.459 54.840 -0.086 0.000 0.790 308 L CB -0.098 41.933 42.059 -0.047 0.000 0.919 308 L HN 0.583 nan 8.230 nan 0.000 0.443 309 I N -0.151 120.406 120.570 -0.021 0.000 2.179 309 I HA -0.270 3.900 4.170 0.000 0.000 0.242 309 I C 2.405 178.479 176.117 -0.072 0.000 1.088 309 I CA 1.406 62.693 61.300 -0.022 0.000 1.357 309 I CB -0.334 37.652 38.000 -0.023 0.000 1.051 309 I HN 0.254 nan 8.210 nan 0.000 0.409 310 E N 1.078 121.214 120.200 -0.106 0.000 2.085 310 E HA -0.230 4.120 4.350 0.000 0.000 0.194 310 E C 2.348 178.794 176.600 -0.256 0.000 0.994 310 E CA 1.359 57.664 56.400 -0.157 0.000 0.801 310 E CB -0.232 29.386 29.700 -0.137 0.000 0.743 310 E HN 0.541 nan 8.360 nan 0.000 0.453 311 A N 0.585 123.205 122.820 -0.333 0.000 1.845 311 A HA -0.132 4.188 4.320 0.000 0.000 0.215 311 A C 1.788 178.999 177.584 -0.622 0.000 1.195 311 A CA 1.314 52.984 52.037 -0.610 0.000 0.616 311 A CB -0.570 17.899 19.000 -0.885 0.000 0.832 311 A HN 0.231 nan 8.150 nan 0.000 0.443 312 F N -1.365 118.502 119.950 -0.138 0.000 2.717 312 F HA 0.163 4.690 4.527 -0.000 0.000 0.295 312 F C 2.240 177.982 175.800 -0.096 0.000 1.117 312 F CA 0.247 58.183 58.000 -0.107 0.000 1.361 312 F CB 0.508 39.453 39.000 -0.091 0.000 1.112 312 F HN 0.113 nan 8.300 nan 0.000 0.594 313 E N 0.154 120.373 120.200 0.032 0.000 2.206 313 E HA 0.171 4.521 4.350 0.000 0.000 0.195 313 E C 2.071 178.617 176.600 -0.090 0.000 0.935 313 E CA 0.710 57.097 56.400 -0.021 0.000 0.875 313 E CB 0.023 29.708 29.700 -0.026 0.000 0.841 313 E HN 0.355 nan 8.360 nan 0.000 0.477 314 L N -0.910 120.233 121.223 -0.135 0.000 2.554 314 L HA 0.314 4.654 4.340 0.000 0.000 0.225 314 L C 1.327 178.085 176.870 -0.188 0.000 1.104 314 L CA 0.652 55.384 54.840 -0.181 0.000 0.866 314 L CB 0.330 42.287 42.059 -0.169 0.000 1.047 314 L HN 0.266 nan 8.230 nan 0.000 0.468 315 G N -0.024 108.641 108.800 -0.225 0.000 2.227 315 G HA2 -0.154 3.806 3.960 0.000 0.000 0.168 315 G HA3 -0.154 3.806 3.960 0.000 0.000 0.168 315 G C 0.413 175.030 174.900 -0.473 0.000 1.006 315 G CA -0.157 44.788 45.100 -0.258 0.000 0.684 315 G HN 0.285 nan 8.290 nan 0.000 0.489 316 A N 0.319 122.771 122.820 -0.614 0.000 3.126 316 A HA 0.866 5.186 4.320 0.000 0.000 0.268 316 A C 0.614 177.604 177.584 -0.990 0.000 1.605 316 A CA 1.056 52.427 52.037 -1.110 0.000 1.305 316 A CB -0.616 17.918 19.000 -0.776 0.000 1.160 316 A HN 2.007 nan 8.150 nan 0.000 0.609 317 A N 0.444 122.823 122.820 -0.735 0.000 2.459 317 A HA 0.809 5.129 4.320 0.000 0.000 0.296 317 A C -0.208 177.378 177.584 0.003 0.000 1.039 317 A CA 0.189 52.071 52.037 -0.258 0.000 0.698 317 A CB 1.005 19.755 19.000 -0.417 0.000 1.261 317 A HN 1.664 nan 8.150 nan 0.000 0.405 318 A N 1.620 124.617 122.820 0.295 0.000 2.346 318 A HA 0.898 5.218 4.320 0.000 0.000 0.313 318 A C -0.612 177.087 177.584 0.192 0.000 1.140 318 A CA -0.551 51.572 52.037 0.144 0.000 0.826 318 A CB 0.891 19.997 19.000 0.177 0.000 1.332 318 A HN 0.957 nan 8.150 nan 0.000 0.457 319 H N -1.214 117.895 119.070 0.065 0.000 2.622 319 H HA 0.565 5.121 4.556 -0.000 0.000 0.363 319 H C -1.740 173.561 175.328 -0.044 0.000 1.151 319 H CA -0.394 55.721 56.048 0.112 0.000 1.184 319 H CB 1.911 31.729 29.762 0.093 0.000 1.643 319 H HN 0.504 nan 8.280 nan 0.000 0.531 320 F N 1.609 121.705 119.950 0.243 0.000 2.458 320 F HA 0.325 4.852 4.527 0.000 0.000 0.336 320 F C -0.095 175.779 175.800 0.123 0.000 1.114 320 F CA -0.772 57.282 58.000 0.090 0.000 0.987 320 F CB 1.486 40.513 39.000 0.045 0.000 1.130 320 F HN 0.239 nan 8.300 nan 0.000 0.458 321 K N 3.391 123.909 120.400 0.197 0.000 2.240 321 K HA 0.621 4.941 4.320 0.000 0.000 0.271 321 K C -1.271 175.391 176.600 0.104 0.000 1.018 321 K CA -0.609 55.770 56.287 0.154 0.000 0.874 321 K CB 1.811 34.368 32.500 0.096 0.000 1.098 321 K HN 0.299 nan 8.250 nan 0.000 0.458 322 V N 2.904 122.892 119.914 0.122 0.000 2.444 322 V HA 0.222 4.342 4.120 0.000 0.000 0.294 322 V C 0.210 176.356 176.094 0.088 0.000 1.022 322 V CA -0.952 61.361 62.300 0.022 0.000 0.850 322 V CB 1.510 33.311 31.823 -0.036 0.000 0.992 322 V HN 0.909 nan 8.190 nan 0.000 0.426 323 T N 1.481 116.066 114.554 0.052 0.000 2.899 323 T HA 0.862 5.212 4.350 0.000 0.000 0.284 323 T C 0.369 175.120 174.700 0.084 0.000 1.004 323 T CA 0.280 62.424 62.100 0.072 0.000 1.043 323 T CB 1.689 70.590 68.868 0.055 0.000 1.013 323 T HN 1.791 nan 8.240 nan 0.000 0.518 324 G N 1.057 109.915 108.800 0.097 0.000 2.331 324 G HA2 0.154 4.114 3.960 0.000 0.000 0.402 324 G HA3 0.154 4.114 3.960 0.000 0.000 0.402 324 G C -1.614 173.365 174.900 0.132 0.000 1.275 324 G CA -1.058 44.102 45.100 0.099 0.000 1.003 324 G HN 0.883 nan 8.290 nan 0.000 0.500 325 E N 0.009 120.281 120.200 0.121 0.000 2.197 325 E HA 0.298 4.648 4.350 0.000 0.000 0.281 325 E C -0.097 176.612 176.600 0.182 0.000 0.995 325 E CA -0.703 55.784 56.400 0.146 0.000 0.808 325 E CB 1.744 31.503 29.700 0.099 0.000 1.093 325 E HN 0.517 nan 8.360 nan 0.000 0.394 326 W N 3.950 125.283 121.300 0.055 0.000 2.181 326 W HA 0.050 4.710 4.660 -0.000 0.000 0.335 326 W C -0.378 176.173 176.519 0.054 0.000 1.310 326 W CA 0.045 57.424 57.345 0.058 0.000 1.226 326 W CB 0.764 30.251 29.460 0.045 0.000 1.155 326 W HN 0.452 nan 8.180 nan 0.000 0.565 327 N N 4.488 122.726 118.700 -0.769 0.000 2.546 327 N HA 0.031 4.771 4.740 0.000 0.000 0.238 327 N C 0.270 175.459 175.510 -0.534 0.000 0.984 327 N CA -0.058 52.703 53.050 -0.481 0.000 0.935 327 N CB 0.584 38.851 38.487 -0.366 0.000 1.122 327 N HN 0.383 nan 8.380 nan 0.000 0.510 328 D N 1.519 121.861 120.400 -0.096 0.000 2.317 328 D HA -0.124 4.516 4.640 0.000 0.000 0.211 328 D C 0.730 177.061 176.300 0.051 0.000 0.966 328 D CA 0.583 54.660 54.000 0.129 0.000 0.876 328 D CB 0.483 41.420 40.800 0.228 0.000 0.927 328 D HN 0.615 nan 8.370 nan 0.000 0.519 329 D N 0.748 121.140 120.400 -0.015 0.000 2.097 329 D HA -0.080 4.560 4.640 0.000 0.000 0.197 329 D C 2.281 178.566 176.300 -0.024 0.000 0.984 329 D CA 0.639 54.633 54.000 -0.010 0.000 0.826 329 D CB -0.065 40.723 40.800 -0.021 0.000 0.973 329 D HN 0.144 nan 8.370 nan 0.000 0.460 330 L N -1.094 120.078 121.223 -0.084 0.000 2.093 330 L HA 0.062 4.402 4.340 0.000 0.000 0.208 330 L C 1.205 178.057 176.870 -0.030 0.000 1.085 330 L CA 0.507 55.301 54.840 -0.078 0.000 0.755 330 L CB -0.055 41.918 42.059 -0.144 0.000 0.904 330 L HN 0.172 nan 8.230 nan 0.000 0.435 331 M N -1.264 118.325 119.600 -0.019 0.000 2.373 331 M HA 0.294 4.774 4.480 0.000 0.000 0.290 331 M C -1.467 175.060 176.300 0.378 0.000 1.143 331 M CA -0.129 55.271 55.300 0.167 0.000 0.949 331 M CB 2.368 35.108 32.600 0.233 0.000 1.756 331 M HN -0.241 nan 8.290 nan 0.000 0.494 332 T N 1.449 116.180 114.554 0.294 0.000 2.923 332 T HA 0.399 4.749 4.350 0.000 0.000 0.311 332 T C -1.414 173.377 174.700 0.152 0.000 1.183 332 T CA -0.360 61.911 62.100 0.285 0.000 1.020 332 T CB 1.888 70.889 68.868 0.222 0.000 1.165 332 T HN 0.665 nan 8.240 nan 0.000 0.482 333 S N 3.346 119.096 115.700 0.084 0.000 2.494 333 S HA 0.259 4.729 4.470 0.000 0.000 0.312 333 S C 1.504 176.121 174.600 0.028 0.000 1.121 333 S CA -0.640 57.577 58.200 0.030 0.000 1.068 333 S CB -0.347 62.837 63.200 -0.027 0.000 1.141 333 S HN 0.553 nan 8.310 nan 0.000 0.527 334 V N 5.016 124.952 119.914 0.037 0.000 2.343 334 V HA 0.010 4.130 4.120 0.000 0.000 0.247 334 V C 0.747 176.851 176.094 0.016 0.000 1.051 334 V CA 1.223 63.541 62.300 0.030 0.000 1.036 334 V CB -0.444 31.398 31.823 0.032 0.000 0.654 334 V HN 0.724 nan 8.190 nan 0.000 0.451 335 L N 0.071 121.300 121.223 0.010 0.000 2.446 335 L HA 0.757 5.097 4.340 0.000 0.000 0.268 335 L C -0.038 176.829 176.870 -0.006 0.000 0.975 335 L CA -0.477 54.364 54.840 0.002 0.000 0.848 335 L CB 1.036 43.097 42.059 0.003 0.000 1.225 335 L HN 0.046 nan 8.230 nan 0.000 0.410 336 A N 5.762 128.573 122.820 -0.015 0.000 2.425 336 A HA 0.578 4.898 4.320 0.000 0.000 0.242 336 A C -2.220 175.352 177.584 -0.020 0.000 1.077 336 A CA -0.906 51.116 52.037 -0.025 0.000 0.781 336 A CB -0.750 18.230 19.000 -0.033 0.000 1.020 336 A HN 0.663 nan 8.150 nan 0.000 0.494 337 P HA 0.074 nan 4.420 nan 0.000 0.257 337 P C -0.369 176.920 177.300 -0.018 0.000 1.162 337 P CA 1.004 64.093 63.100 -0.019 0.000 0.762 337 P CB 0.235 31.921 31.700 -0.024 0.000 0.753 338 S N 1.350 117.042 115.700 -0.014 0.000 2.565 338 S HA 0.696 5.166 4.470 0.000 0.000 0.269 338 S C 0.125 174.719 174.600 -0.010 0.000 1.153 338 S CA -0.727 57.465 58.200 -0.012 0.000 0.835 338 S CB 1.130 64.324 63.200 -0.011 0.000 1.122 338 S HN 0.487 nan 8.310 nan 0.000 0.462 339 G N 0.000 108.795 108.800 -0.009 0.000 5.446 339 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 339 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 339 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925