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 3alu_1_C DATA FIRST_RESID 1 DATA SEQUENCE CLTScPPLWT GFNGKcFRLF HNHLNFDNAE NAcRQFGLAS CSGDELATGH DATA SEQUENCE LASIHSAESQ AFLTELVKTS LPDLITGGWA PQVYIGMKVG STNSDQTWTD DATA SEQUENCE GSSVDYDGWV SGEPNNGPNS RGAIAAGDYS RGFWADVYSN NNFKYIcQLP DATA SEQUENCE CVHYTLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.957 174.990 -0.055 0.000 1.270 1 C CA 0.000 58.994 59.018 -0.040 0.000 1.963 1 C CB 0.000 27.719 27.740 -0.035 0.000 2.134 2 L N 0.102 121.294 121.223 -0.051 0.000 2.341 2 L HA 0.722 5.063 4.340 0.000 0.000 0.254 2 L C -0.207 176.627 176.870 -0.060 0.000 1.040 2 L CA -0.294 54.512 54.840 -0.057 0.000 0.837 2 L CB 2.331 44.371 42.059 -0.030 0.000 1.425 2 L HN 0.839 nan 8.230 nan 0.000 0.414 3 T N 0.235 114.750 114.554 -0.066 0.000 2.806 3 T HA 0.295 4.645 4.350 0.000 0.000 0.290 3 T C -0.160 174.520 174.700 -0.032 0.000 0.966 3 T CA -0.398 61.664 62.100 -0.063 0.000 1.060 3 T CB 1.059 69.877 68.868 -0.082 0.000 0.927 3 T HN 0.455 nan 8.240 nan 0.000 0.485 4 S N 2.466 118.144 115.700 -0.036 0.000 2.465 4 S HA 0.467 4.937 4.470 0.000 0.000 0.279 4 S C -0.133 174.447 174.600 -0.033 0.000 1.201 4 S CA -0.757 57.429 58.200 -0.024 0.000 1.053 4 S CB -0.015 63.170 63.200 -0.024 0.000 0.953 4 S HN 0.760 nan 8.310 nan 0.000 0.488 5 c N 3.724 122.321 118.600 -0.005 0.000 2.889 5 c HA 0.688 5.258 4.570 0.000 0.000 0.307 5 c C -2.199 171.901 174.090 0.015 0.000 1.251 5 c CA -1.460 54.865 56.329 -0.006 0.000 1.593 5 c CB 1.167 43.726 42.510 0.082 0.000 2.104 5 c HN 0.610 nan 8.230 nan 0.000 0.476 6 P HA 0.331 nan 4.420 nan 0.000 0.272 6 P C -2.759 174.644 177.300 0.171 0.000 1.240 6 P CA -1.095 62.022 63.100 0.029 0.000 0.791 6 P CB -0.617 31.037 31.700 -0.078 0.000 0.978 7 P HA 0.083 nan 4.420 nan 0.000 0.265 7 P C 0.436 177.861 177.300 0.210 0.000 1.193 7 P CA 0.496 63.683 63.100 0.144 0.000 0.765 7 P CB 0.075 31.835 31.700 0.100 0.000 0.823 8 L N -2.173 119.112 121.223 0.104 0.000 4.110 8 L HA -0.212 4.128 4.340 0.000 0.000 0.404 8 L C 0.012 176.776 176.870 -0.177 0.000 0.763 8 L CA 0.624 55.435 54.840 -0.048 0.000 2.413 8 L CB -1.678 40.316 42.059 -0.107 0.000 1.244 8 L HN 0.404 nan 8.230 nan 0.000 0.614 9 W N 0.155 121.420 121.300 -0.058 0.000 2.415 9 W HA 0.676 5.336 4.660 -0.000 0.000 0.355 9 W C 0.761 177.291 176.519 0.020 0.000 1.161 9 W CA -0.068 57.251 57.345 -0.044 0.000 1.315 9 W CB 0.996 30.413 29.460 -0.071 0.000 1.261 9 W HN -0.280 nan 8.180 nan 0.000 0.636 10 T N 0.190 114.934 114.554 0.318 0.000 2.912 10 T HA 0.661 5.011 4.350 0.000 0.000 0.299 10 T C -0.519 174.399 174.700 0.363 0.000 1.052 10 T CA -0.546 61.729 62.100 0.291 0.000 0.996 10 T CB 0.747 69.780 68.868 0.274 0.000 1.070 10 T HN 0.626 nan 8.240 nan 0.000 0.465 11 G N 2.179 111.113 108.800 0.224 0.000 2.400 11 G HA2 0.719 4.679 3.960 0.000 0.000 0.333 11 G HA3 0.719 4.679 3.960 0.000 0.000 0.333 11 G C -1.755 173.145 174.900 0.002 0.000 1.143 11 G CA -0.546 44.629 45.100 0.125 0.000 0.914 11 G HN 0.640 nan 8.290 nan 0.000 0.480 12 F N 1.771 121.599 119.950 -0.204 0.000 2.588 12 F HA 0.406 4.933 4.527 0.000 0.000 0.318 12 F C 0.537 176.253 175.800 -0.140 0.000 1.155 12 F CA -0.794 56.963 58.000 -0.405 0.000 0.967 12 F CB 1.692 40.045 39.000 -1.078 0.000 1.236 12 F HN 0.561 nan 8.300 nan 0.000 0.455 13 N N 4.143 122.426 118.700 -0.695 0.000 2.727 13 N HA -0.213 4.527 4.740 0.000 0.000 0.249 13 N C 0.805 176.201 175.510 -0.189 0.000 1.048 13 N CA 1.461 54.239 53.050 -0.454 0.000 0.714 13 N CB -0.761 37.487 38.487 -0.397 0.000 0.959 13 N HN 1.456 nan 8.380 nan 0.000 0.544 14 G N -0.953 107.747 108.800 -0.166 0.000 2.159 14 G HA2 -0.310 3.651 3.960 0.000 0.000 0.256 14 G HA3 -0.310 3.651 3.960 0.000 0.000 0.256 14 G C -0.028 174.797 174.900 -0.126 0.000 0.977 14 G CA 0.952 45.976 45.100 -0.126 0.000 0.652 14 G HN 0.514 nan 8.290 nan 0.000 0.531 15 K N -0.814 119.512 120.400 -0.123 0.000 2.328 15 K HA 0.666 4.986 4.320 0.000 0.000 0.246 15 K C -0.539 175.842 176.600 -0.365 0.000 0.955 15 K CA -0.668 55.453 56.287 -0.276 0.000 0.817 15 K CB 2.109 34.406 32.500 -0.337 0.000 1.208 15 K HN 0.128 nan 8.250 nan 0.000 0.432 16 c N 2.211 120.533 118.600 -0.463 0.000 2.351 16 c HA 0.623 5.193 4.570 0.000 0.000 0.326 16 c C -0.821 173.176 174.090 -0.155 0.000 1.272 16 c CA -0.828 55.383 56.329 -0.196 0.000 1.650 16 c CB -0.704 41.727 42.510 -0.132 0.000 2.257 16 c HN 0.636 nan 8.230 nan 0.000 0.505 17 F N 1.572 121.797 119.950 0.458 0.000 2.603 17 F HA 0.769 5.296 4.527 0.000 0.000 0.317 17 F C 0.181 176.048 175.800 0.111 0.000 1.066 17 F CA -0.833 57.404 58.000 0.396 0.000 0.941 17 F CB 1.455 40.634 39.000 0.297 0.000 1.291 17 F HN 0.422 nan 8.300 nan 0.000 0.472 18 R N 1.841 122.307 120.500 -0.058 0.000 2.566 18 R HA 0.606 4.946 4.340 0.000 0.000 0.271 18 R C -2.272 173.726 176.300 -0.504 0.000 1.071 18 R CA -0.918 54.775 56.100 -0.678 0.000 0.915 18 R CB 1.956 31.140 30.300 -1.860 0.000 1.228 18 R HN 0.693 nan 8.270 nan 0.000 0.449 19 L N 4.500 125.397 121.223 -0.544 0.000 2.276 19 L HA 0.523 4.863 4.340 0.000 0.000 0.286 19 L C -1.625 174.842 176.870 -0.671 0.000 1.061 19 L CA 0.248 54.816 54.840 -0.454 0.000 0.807 19 L CB 0.671 42.510 42.059 -0.368 0.000 1.177 19 L HN 0.506 nan 8.230 nan 0.000 0.429 20 F N 4.048 123.683 119.950 -0.526 0.000 2.450 20 F HA 0.403 4.930 4.527 0.000 0.000 0.332 20 F C 1.330 176.878 175.800 -0.420 0.000 1.093 20 F CA -0.265 57.433 58.000 -0.503 0.000 1.003 20 F CB 1.306 39.763 39.000 -0.905 0.000 1.151 20 F HN 0.564 nan 8.300 nan 0.000 0.474 21 H N 0.421 119.475 119.070 -0.027 0.000 2.592 21 H HA 0.051 4.607 4.556 0.000 0.000 0.265 21 H C 0.146 175.624 175.328 0.249 0.000 0.955 21 H CA -0.073 56.016 56.048 0.069 0.000 1.175 21 H CB 0.269 30.056 29.762 0.041 0.000 1.433 21 H HN 0.488 nan 8.280 nan 0.000 0.537 22 N N 1.610 120.542 118.700 0.386 0.000 2.492 22 N HA -0.087 4.653 4.740 0.000 0.000 0.260 22 N C -0.638 175.217 175.510 0.575 0.000 1.215 22 N CA 0.092 53.401 53.050 0.433 0.000 0.923 22 N CB 0.464 39.155 38.487 0.341 0.000 1.092 22 N HN 0.108 nan 8.380 nan 0.000 0.448 23 H N 0.900 120.123 119.070 0.255 0.000 2.652 23 H HA 0.492 5.048 4.556 0.000 0.000 0.298 23 H C -0.140 175.315 175.328 0.213 0.000 1.076 23 H CA -0.452 55.750 56.048 0.257 0.000 1.360 23 H CB 0.475 30.349 29.762 0.188 0.000 1.421 23 H HN 0.386 nan 8.280 nan 0.000 0.464 24 L N 2.507 123.915 121.223 0.307 0.000 2.333 24 L HA 0.379 4.720 4.340 0.000 0.000 0.263 24 L C 0.642 177.610 176.870 0.164 0.000 1.014 24 L CA -1.142 53.783 54.840 0.141 0.000 0.820 24 L CB 2.044 44.067 42.059 -0.060 0.000 1.352 24 L HN 0.717 nan 8.230 nan 0.000 0.421 25 N N -0.421 118.328 118.700 0.081 0.000 2.347 25 N HA 0.044 4.784 4.740 0.000 0.000 0.253 25 N C 0.745 176.216 175.510 -0.064 0.000 1.274 25 N CA -0.568 52.548 53.050 0.110 0.000 0.941 25 N CB 1.025 39.547 38.487 0.058 0.000 1.200 25 N HN 0.569 nan 8.380 nan 0.000 0.514 26 F N 0.493 120.221 119.950 -0.370 0.000 2.069 26 F HA -0.201 4.326 4.527 0.001 0.000 0.298 26 F C 1.764 177.340 175.800 -0.373 0.000 1.113 26 F CA 1.741 59.301 58.000 -0.733 0.000 1.214 26 F CB -0.251 38.357 39.000 -0.653 0.000 0.978 26 F HN 0.492 nan 8.300 nan 0.000 0.474 27 D N -0.006 120.347 120.400 -0.079 0.000 2.144 27 D HA -0.184 4.457 4.640 0.000 0.000 0.199 27 D C 1.877 178.047 176.300 -0.218 0.000 0.984 27 D CA 1.596 55.529 54.000 -0.111 0.000 0.834 27 D CB -0.640 40.166 40.800 0.011 0.000 0.955 27 D HN 0.476 nan 8.370 nan 0.000 0.465 28 N N 0.019 118.600 118.700 -0.197 0.000 2.270 28 N HA -0.056 4.684 4.740 0.000 0.000 0.181 28 N C 1.734 177.032 175.510 -0.353 0.000 1.016 28 N CA 0.806 53.732 53.050 -0.207 0.000 0.870 28 N CB 0.093 38.503 38.487 -0.128 0.000 0.979 28 N HN 0.074 nan 8.380 nan 0.000 0.431 29 A N 1.258 123.771 122.820 -0.511 0.000 1.873 29 A HA -0.184 4.136 4.320 0.000 0.000 0.215 29 A C 2.097 179.307 177.584 -0.625 0.000 1.186 29 A CA 1.455 52.981 52.037 -0.852 0.000 0.616 29 A CB -0.508 18.024 19.000 -0.780 0.000 0.823 29 A HN 0.236 nan 8.150 nan 0.000 0.442 30 E N 0.858 120.712 120.200 -0.576 0.000 2.085 30 E HA -0.211 4.139 4.350 0.000 0.000 0.194 30 E C 1.740 178.207 176.600 -0.221 0.000 0.994 30 E CA 1.900 58.078 56.400 -0.370 0.000 0.801 30 E CB -0.352 29.105 29.700 -0.406 0.000 0.743 30 E HN 0.534 nan 8.360 nan 0.000 0.453 31 N N 0.128 118.693 118.700 -0.225 0.000 2.149 31 N HA -0.137 4.603 4.740 0.000 0.000 0.188 31 N C 1.544 176.947 175.510 -0.178 0.000 1.019 31 N CA 1.550 54.501 53.050 -0.165 0.000 0.857 31 N CB -0.639 37.764 38.487 -0.141 0.000 0.997 31 N HN 0.337 nan 8.380 nan 0.000 0.426 32 A N 0.266 122.949 122.820 -0.229 0.000 1.902 32 A HA -0.135 4.185 4.320 0.000 0.000 0.217 32 A C 2.568 180.080 177.584 -0.121 0.000 1.181 32 A CA 1.300 53.212 52.037 -0.209 0.000 0.623 32 A CB -0.928 17.923 19.000 -0.249 0.000 0.818 32 A HN 0.455 nan 8.150 nan 0.000 0.443 33 c N -0.916 117.665 118.600 -0.032 0.000 2.435 33 c HA -0.012 4.558 4.570 0.000 0.000 0.279 33 c C 2.620 176.771 174.090 0.102 0.000 1.321 33 c CA 0.767 57.208 56.329 0.187 0.000 1.752 33 c CB -1.370 41.258 42.510 0.196 0.000 1.959 33 c HN 0.564 nan 8.230 nan 0.000 0.500 34 R N 0.730 121.184 120.500 -0.078 0.000 2.280 34 R HA -0.073 4.267 4.340 0.000 0.000 0.207 34 R C 2.018 178.220 176.300 -0.164 0.000 1.043 34 R CA 0.585 56.597 56.100 -0.147 0.000 1.006 34 R CB -0.160 30.054 30.300 -0.145 0.000 0.885 34 R HN 0.593 nan 8.270 nan 0.000 0.467 35 Q N -0.157 119.490 119.800 -0.256 0.000 2.291 35 Q HA -0.030 4.310 4.340 0.000 0.000 0.205 35 Q C -0.013 175.687 176.000 -0.501 0.000 0.970 35 Q CA 0.954 56.510 55.803 -0.413 0.000 0.876 35 Q CB 0.042 28.453 28.738 -0.545 0.000 0.935 35 Q HN 0.181 nan 8.270 nan 0.000 0.455 36 F N -0.204 119.732 119.950 -0.022 0.000 2.385 36 F HA 0.589 5.116 4.527 0.000 0.000 0.336 36 F C 1.115 176.849 175.800 -0.109 0.000 1.100 36 F CA -0.426 57.549 58.000 -0.042 0.000 1.116 36 F CB 1.336 40.329 39.000 -0.013 0.000 1.166 36 F HN -0.145 nan 8.300 nan 0.000 0.511 37 G N 1.618 110.445 108.800 0.045 0.000 2.921 37 G HA2 0.638 4.599 3.960 0.000 0.000 0.291 37 G HA3 0.638 4.599 3.960 0.000 0.000 0.291 37 G C -2.269 172.598 174.900 -0.054 0.000 1.370 37 G CA -0.768 44.314 45.100 -0.030 0.000 0.847 37 G HN 0.608 nan 8.290 nan 0.000 0.532 38 L N 0.302 121.490 121.223 -0.057 0.000 2.409 38 L HA 0.766 5.107 4.340 0.000 0.000 0.272 38 L C -0.519 176.325 176.870 -0.043 0.000 0.980 38 L CA -0.784 54.020 54.840 -0.061 0.000 0.826 38 L CB 1.511 43.527 42.059 -0.071 0.000 1.268 38 L HN 0.855 nan 8.230 nan 0.000 0.407 39 A N 2.660 125.457 122.820 -0.037 0.000 2.413 39 A HA 0.730 5.050 4.320 0.000 0.000 0.307 39 A C -0.217 177.355 177.584 -0.021 0.000 1.087 39 A CA -0.403 51.619 52.037 -0.026 0.000 0.750 39 A CB 1.814 20.801 19.000 -0.021 0.000 1.296 39 A HN 0.760 nan 8.150 nan 0.000 0.423 40 S N -0.199 115.492 115.700 -0.015 0.000 2.593 40 S HA 0.158 4.628 4.470 0.000 0.000 0.269 40 S C 1.053 175.649 174.600 -0.007 0.000 1.334 40 S CA 0.055 58.250 58.200 -0.008 0.000 1.015 40 S CB 0.394 63.591 63.200 -0.005 0.000 0.912 40 S HN 0.789 nan 8.310 nan 0.000 0.541 41 C N 1.558 120.856 119.300 -0.002 0.000 2.419 41 C HA -0.024 4.437 4.460 0.000 0.000 0.283 41 C C 3.033 178.021 174.990 -0.002 0.000 1.373 41 C CA 0.799 59.816 59.018 -0.002 0.000 1.781 41 C CB -1.964 25.776 27.740 0.001 0.000 1.886 41 C HN 0.988 nan 8.230 nan 0.000 0.520 42 S N -0.317 115.382 115.700 -0.003 0.000 2.402 42 S HA 0.037 4.507 4.470 0.000 0.000 0.233 42 S C 1.803 176.401 174.600 -0.004 0.000 1.030 42 S CA 1.775 59.973 58.200 -0.003 0.000 1.003 42 S CB -0.336 62.862 63.200 -0.003 0.000 0.813 42 S HN 0.966 nan 8.310 nan 0.000 0.477 43 G N 0.779 109.576 108.800 -0.006 0.000 2.168 43 G HA2 -0.135 3.825 3.960 0.000 0.000 0.197 43 G HA3 -0.135 3.825 3.960 0.000 0.000 0.197 43 G C -0.771 174.124 174.900 -0.009 0.000 0.997 43 G CA -0.166 44.930 45.100 -0.007 0.000 0.658 43 G HN 0.418 nan 8.290 nan 0.000 0.513 44 D N 1.206 121.601 120.400 -0.009 0.000 2.280 44 D HA 0.364 5.004 4.640 0.000 0.000 0.243 44 D C 0.432 176.725 176.300 -0.012 0.000 1.129 44 D CA -0.101 53.893 54.000 -0.009 0.000 0.848 44 D CB 1.388 42.184 40.800 -0.007 0.000 1.107 44 D HN 0.445 nan 8.370 nan 0.000 0.471 45 E N 2.289 122.480 120.200 -0.014 0.000 2.384 45 E HA 0.062 4.412 4.350 0.000 0.000 0.266 45 E C 0.425 177.015 176.600 -0.016 0.000 1.012 45 E CA -0.051 56.339 56.400 -0.018 0.000 0.901 45 E CB 0.720 30.407 29.700 -0.021 0.000 0.967 45 E HN 0.451 nan 8.360 nan 0.000 0.435 46 L N 2.617 123.829 121.223 -0.019 0.000 2.547 46 L HA 0.417 4.757 4.340 0.000 0.000 0.218 46 L C 0.492 177.355 176.870 -0.012 0.000 1.048 46 L CA 0.159 54.989 54.840 -0.016 0.000 0.859 46 L CB 0.521 42.566 42.059 -0.023 0.000 1.128 46 L HN 0.516 nan 8.230 nan 0.000 0.483 47 A N -0.834 121.975 122.820 -0.019 0.000 2.599 47 A HA 0.740 5.060 4.320 0.000 0.000 0.290 47 A C -1.051 176.511 177.584 -0.037 0.000 1.101 47 A CA -0.315 51.717 52.037 -0.008 0.000 0.674 47 A CB 1.549 20.548 19.000 -0.002 0.000 1.277 47 A HN -0.096 nan 8.150 nan 0.000 0.419 48 T N 0.162 114.682 114.554 -0.058 0.000 2.893 48 T HA 0.660 5.011 4.350 0.000 0.000 0.291 48 T C 0.506 175.019 174.700 -0.310 0.000 1.028 48 T CA 0.167 62.170 62.100 -0.162 0.000 0.995 48 T CB 1.738 70.498 68.868 -0.181 0.000 1.051 48 T HN 1.356 nan 8.240 nan 0.000 0.470 49 G N 0.985 109.641 108.800 -0.239 0.000 2.634 49 G HA2 0.516 4.476 3.960 0.000 0.000 0.255 49 G HA3 0.516 4.476 3.960 0.000 0.000 0.255 49 G C -0.824 173.810 174.900 -0.444 0.000 1.205 49 G CA -0.130 44.867 45.100 -0.171 0.000 0.884 49 G HN 0.722 nan 8.290 nan 0.000 0.549 50 H N -1.227 117.921 119.070 0.129 0.000 3.017 50 H HA 0.225 4.781 4.556 0.000 0.000 0.346 50 H C -0.314 175.102 175.328 0.148 0.000 1.286 50 H CA -0.691 55.420 56.048 0.104 0.000 1.120 50 H CB 1.302 31.120 29.762 0.093 0.000 1.860 50 H HN 0.291 nan 8.280 nan 0.000 0.542 51 L N 1.245 122.612 121.223 0.241 0.000 2.529 51 L HA 0.097 4.437 4.340 0.000 0.000 0.287 51 L C 0.973 177.994 176.870 0.252 0.000 1.241 51 L CA -0.145 54.827 54.840 0.220 0.000 0.857 51 L CB 0.220 42.332 42.059 0.088 0.000 1.113 51 L HN 0.641 nan 8.230 nan 0.000 0.504 52 A N 2.961 125.936 122.820 0.258 0.000 2.511 52 A HA 0.357 4.677 4.320 0.000 0.000 0.242 52 A C 0.346 177.895 177.584 -0.059 0.000 1.069 52 A CA -0.122 52.050 52.037 0.224 0.000 0.763 52 A CB 0.133 19.324 19.000 0.318 0.000 1.001 52 A HN 0.756 nan 8.150 nan 0.000 0.498 53 S N 1.499 117.016 115.700 -0.304 0.000 2.690 53 S HA 0.835 5.306 4.470 0.000 0.000 0.291 53 S C -0.411 173.587 174.600 -1.005 0.000 1.138 53 S CA -0.660 56.740 58.200 -1.333 0.000 1.013 53 S CB 1.053 63.451 63.200 -1.336 0.000 1.053 53 S HN 0.571 nan 8.310 nan 0.000 0.539 54 I N 1.000 120.687 120.570 -1.473 0.000 2.534 54 I HA 0.340 4.510 4.170 0.000 0.000 0.288 54 I C -0.823 174.974 176.117 -0.534 0.000 1.077 54 I CA -0.534 60.449 61.300 -0.529 0.000 1.051 54 I CB 2.138 40.169 38.000 0.052 0.000 1.234 54 I HN 0.851 nan 8.210 nan 0.000 0.425 55 H N 2.475 121.576 119.070 0.051 0.000 3.078 55 H HA 0.266 4.822 4.556 0.000 0.000 0.263 55 H C -0.116 175.233 175.328 0.034 0.000 1.177 55 H CA -0.111 56.020 56.048 0.138 0.000 1.128 55 H CB 0.888 30.700 29.762 0.084 0.000 1.623 55 H HN 0.608 nan 8.280 nan 0.000 0.592 56 S N -1.150 114.386 115.700 -0.273 0.000 2.587 56 S HA 0.572 5.042 4.470 0.000 0.000 0.269 56 S C 0.821 174.949 174.600 -0.787 0.000 1.154 56 S CA -0.398 57.589 58.200 -0.355 0.000 0.824 56 S CB 1.278 64.458 63.200 -0.034 0.000 1.118 56 S HN 0.062 nan 8.310 nan 0.000 0.462 57 A N 0.658 123.249 122.820 -0.382 0.000 2.019 57 A HA 0.040 4.361 4.320 0.000 0.000 0.219 57 A C 1.704 179.225 177.584 -0.104 0.000 1.164 57 A CA 1.852 53.790 52.037 -0.164 0.000 0.644 57 A CB -1.006 18.064 19.000 0.118 0.000 0.805 57 A HN 0.857 nan 8.150 nan 0.000 0.449 58 E N -0.076 120.105 120.200 -0.032 0.000 2.072 58 E HA -0.053 4.297 4.350 0.000 0.000 0.190 58 E C 2.316 178.879 176.600 -0.061 0.000 0.982 58 E CA 1.326 57.766 56.400 0.066 0.000 0.803 58 E CB -0.242 29.615 29.700 0.262 0.000 0.755 58 E HN 0.516 nan 8.360 nan 0.000 0.453 59 S N 0.691 116.392 115.700 0.002 0.000 2.368 59 S HA -0.229 4.241 4.470 0.000 0.000 0.225 59 S C 1.974 176.443 174.600 -0.219 0.000 1.030 59 S CA 1.421 59.568 58.200 -0.089 0.000 0.999 59 S CB -0.262 62.971 63.200 0.054 0.000 0.844 59 S HN 0.191 nan 8.310 nan 0.000 0.459 60 Q N 2.017 121.683 119.800 -0.224 0.000 2.084 60 Q HA 0.010 4.351 4.340 0.000 0.000 0.202 60 Q C 2.001 177.861 176.000 -0.234 0.000 0.978 60 Q CA 1.937 57.650 55.803 -0.150 0.000 0.844 60 Q CB -0.738 27.961 28.738 -0.066 0.000 0.898 60 Q HN 0.452 nan 8.270 nan 0.000 0.426 61 A N -0.382 122.301 122.820 -0.229 0.000 1.930 61 A HA -0.097 4.223 4.320 0.000 0.000 0.217 61 A C 2.038 179.442 177.584 -0.301 0.000 1.175 61 A CA 1.218 53.112 52.037 -0.239 0.000 0.627 61 A CB -0.999 17.916 19.000 -0.140 0.000 0.815 61 A HN 0.604 nan 8.150 nan 0.000 0.443 62 F N 0.643 120.253 119.950 -0.566 0.000 2.075 62 F HA -0.160 4.367 4.527 0.000 0.000 0.297 62 F C 1.856 177.352 175.800 -0.507 0.000 1.113 62 F CA 1.905 59.489 58.000 -0.692 0.000 1.218 62 F CB -0.193 37.983 39.000 -1.372 0.000 0.984 62 F HN 0.139 nan 8.300 nan 0.000 0.472 63 L N -0.286 120.506 121.223 -0.719 0.000 2.093 63 L HA -0.195 4.146 4.340 0.000 0.000 0.208 63 L C 2.357 178.907 176.870 -0.534 0.000 1.085 63 L CA 1.580 55.981 54.840 -0.731 0.000 0.755 63 L CB -1.159 40.614 42.059 -0.477 0.000 0.904 63 L HN 0.177 nan 8.230 nan 0.000 0.435 64 T N -0.844 113.463 114.554 -0.411 0.000 2.720 64 T HA -0.262 4.088 4.350 0.000 0.000 0.268 64 T C 1.792 176.288 174.700 -0.340 0.000 1.037 64 T CA 1.667 63.566 62.100 -0.336 0.000 1.144 64 T CB -0.120 68.547 68.868 -0.336 0.000 0.864 64 T HN 0.376 nan 8.240 nan 0.000 0.444 65 E N 0.272 120.239 120.200 -0.388 0.000 2.077 65 E HA -0.121 4.229 4.350 0.000 0.000 0.193 65 E C 2.145 178.516 176.600 -0.381 0.000 0.989 65 E CA 0.691 56.890 56.400 -0.336 0.000 0.800 65 E CB -0.179 29.352 29.700 -0.281 0.000 0.746 65 E HN 0.257 nan 8.360 nan 0.000 0.452 66 L N 0.418 121.285 121.223 -0.593 0.000 2.012 66 L HA -0.191 4.150 4.340 0.000 0.000 0.210 66 L C 2.220 178.883 176.870 -0.346 0.000 1.073 66 L CA 1.576 56.102 54.840 -0.524 0.000 0.748 66 L CB -0.631 40.989 42.059 -0.731 0.000 0.891 66 L HN 0.056 nan 8.230 nan 0.000 0.431 67 V N -0.196 119.517 119.914 -0.335 0.000 2.261 67 V HA -0.310 3.811 4.120 0.000 0.000 0.246 67 V C 2.584 178.559 176.094 -0.199 0.000 1.047 67 V CA 2.283 64.431 62.300 -0.253 0.000 1.015 67 V CB -0.732 30.953 31.823 -0.231 0.000 0.642 67 V HN 0.461 nan 8.190 nan 0.000 0.446 68 K N 0.381 120.666 120.400 -0.191 0.000 2.097 68 K HA -0.141 4.179 4.320 0.000 0.000 0.205 68 K C 2.193 178.720 176.600 -0.122 0.000 1.050 68 K CA 1.842 58.043 56.287 -0.143 0.000 0.938 68 K CB -0.465 31.952 32.500 -0.138 0.000 0.718 68 K HN 0.720 nan 8.250 nan 0.000 0.442 69 T N -1.883 112.588 114.554 -0.138 0.000 3.023 69 T HA 0.018 4.368 4.350 0.000 0.000 0.266 69 T C 1.930 176.575 174.700 -0.091 0.000 1.093 69 T CA 1.068 63.104 62.100 -0.106 0.000 1.129 69 T CB 0.080 68.884 68.868 -0.107 0.000 0.899 69 T HN -0.076 nan 8.240 nan 0.000 0.491 70 S N 1.027 116.661 115.700 -0.110 0.000 2.458 70 S HA 0.372 4.843 4.470 0.000 0.000 0.223 70 S C 0.992 175.570 174.600 -0.035 0.000 1.019 70 S CA 0.138 58.294 58.200 -0.074 0.000 0.937 70 S CB -0.075 63.057 63.200 -0.112 0.000 0.788 70 S HN 0.465 nan 8.310 nan 0.000 0.511 71 L N 1.918 123.099 121.223 -0.069 0.000 3.083 71 L HA 0.268 4.608 4.340 0.000 0.000 0.286 71 L C -1.965 174.880 176.870 -0.042 0.000 1.307 71 L CA -1.114 53.698 54.840 -0.046 0.000 0.897 71 L CB 0.805 42.811 42.059 -0.088 0.000 1.306 71 L HN 0.024 nan 8.230 nan 0.000 0.569 72 P HA -0.140 nan 4.420 nan 0.000 0.220 72 P C 0.650 177.936 177.300 -0.024 0.000 1.148 72 P CA 1.132 64.209 63.100 -0.037 0.000 0.803 72 P CB 0.432 32.111 31.700 -0.035 0.000 0.782 73 D N -0.647 119.746 120.400 -0.013 0.000 2.363 73 D HA 0.055 4.695 4.640 0.000 0.000 0.220 73 D C 1.726 178.025 176.300 -0.001 0.000 0.994 73 D CA 0.503 54.500 54.000 -0.005 0.000 0.890 73 D CB 0.033 40.834 40.800 0.002 0.000 0.906 73 D HN 0.261 nan 8.370 nan 0.000 0.530 74 L N 0.295 121.515 121.223 -0.005 0.000 2.585 74 L HA 0.109 4.449 4.340 0.000 0.000 0.226 74 L C 0.407 177.271 176.870 -0.011 0.000 1.113 74 L CA -0.155 54.684 54.840 -0.001 0.000 0.876 74 L CB 0.506 42.564 42.059 -0.001 0.000 1.072 74 L HN -0.141 nan 8.230 nan 0.000 0.468 75 I N 1.823 122.381 120.570 -0.021 0.000 2.587 75 I HA 0.001 4.171 4.170 0.000 0.000 0.284 75 I C 1.090 177.201 176.117 -0.011 0.000 1.134 75 I CA 0.651 61.935 61.300 -0.025 0.000 1.410 75 I CB 0.226 38.204 38.000 -0.037 0.000 1.392 75 I HN 0.152 nan 8.210 nan 0.000 0.545 76 T N 1.924 116.477 114.554 -0.001 0.000 2.910 76 T HA 0.543 4.894 4.350 0.000 0.000 0.279 76 T C 1.126 175.829 174.700 0.004 0.000 0.989 76 T CA -0.229 61.876 62.100 0.009 0.000 0.968 76 T CB 1.598 70.482 68.868 0.027 0.000 1.135 76 T HN 0.624 nan 8.240 nan 0.000 0.562 77 G N -1.239 107.565 108.800 0.007 0.000 2.920 77 G HA2 0.444 4.404 3.960 0.000 0.000 0.208 77 G HA3 0.444 4.404 3.960 0.000 0.000 0.208 77 G C 0.652 175.553 174.900 0.003 0.000 1.159 77 G CA 0.162 45.264 45.100 0.003 0.000 0.784 77 G HN 1.008 nan 8.290 nan 0.000 0.535 78 G N -0.402 108.402 108.800 0.007 0.000 3.392 78 G HA2 0.376 4.337 3.960 0.000 0.000 0.188 78 G HA3 0.376 4.337 3.960 0.000 0.000 0.188 78 G C 0.575 175.468 174.900 -0.011 0.000 1.485 78 G CA -0.440 44.646 45.100 -0.023 0.000 0.943 78 G HN 0.234 nan 8.290 nan 0.000 0.627 79 W N 0.817 122.148 121.300 0.051 0.000 2.630 79 W HA 0.552 5.212 4.660 0.000 0.000 0.271 79 W C 1.706 178.213 176.519 -0.020 0.000 1.244 79 W CA 0.431 57.811 57.345 0.058 0.000 1.353 79 W CB -0.070 29.413 29.460 0.039 0.000 1.080 79 W HN 0.425 nan 8.180 nan 0.000 0.594 80 A N 3.123 126.054 122.820 0.184 0.000 2.407 80 A HA 0.298 4.619 4.320 0.000 0.000 0.248 80 A C -2.181 175.405 177.584 0.004 0.000 1.082 80 A CA -1.060 51.003 52.037 0.044 0.000 0.785 80 A CB -0.494 18.529 19.000 0.037 0.000 1.020 80 A HN -0.136 nan 8.150 nan 0.000 0.489 81 P HA 0.242 nan 4.420 nan 0.000 0.284 81 P C -1.119 176.052 177.300 -0.215 0.000 1.253 81 P CA -0.214 62.811 63.100 -0.125 0.000 0.800 81 P CB 0.918 32.546 31.700 -0.120 0.000 0.961 82 Q N 0.913 120.446 119.800 -0.446 0.000 2.256 82 Q HA 0.552 4.892 4.340 0.000 0.000 0.257 82 Q C -0.785 174.777 176.000 -0.730 0.000 0.936 82 Q CA -0.928 54.488 55.803 -0.644 0.000 0.903 82 Q CB 1.876 29.982 28.738 -1.054 0.000 1.263 82 Q HN 0.225 nan 8.270 nan 0.000 0.440 83 V N 2.965 122.643 119.914 -0.394 0.000 2.525 83 V HA 0.230 4.350 4.120 0.000 0.000 0.299 83 V C -1.042 175.055 176.094 0.006 0.000 1.034 83 V CA -0.935 61.248 62.300 -0.195 0.000 0.863 83 V CB 0.901 32.639 31.823 -0.142 0.000 0.999 83 V HN 0.661 nan 8.190 nan 0.000 0.423 84 Y N 5.226 125.651 120.300 0.207 0.000 2.597 84 Y HA 0.381 4.931 4.550 0.000 0.000 0.336 84 Y C 0.706 176.720 175.900 0.190 0.000 1.216 84 Y CA 0.060 58.321 58.100 0.269 0.000 1.463 84 Y CB 0.486 39.144 38.460 0.330 0.000 1.303 84 Y HN 0.622 nan 8.280 nan 0.000 0.576 85 I N -1.436 119.367 120.570 0.389 0.000 3.264 85 I HA 0.729 4.899 4.170 0.000 0.000 0.309 85 I C 1.044 177.406 176.117 0.409 0.000 1.099 85 I CA -1.327 60.137 61.300 0.272 0.000 0.989 85 I CB 1.792 39.835 38.000 0.072 0.000 1.250 85 I HN 0.543 nan 8.210 nan 0.000 0.478 86 G N 1.563 110.641 108.800 0.464 0.000 3.332 86 G HA2 0.232 4.192 3.960 0.000 0.000 0.242 86 G HA3 0.232 4.192 3.960 0.000 0.000 0.242 86 G C 0.090 175.366 174.900 0.625 0.000 1.276 86 G CA -0.116 45.323 45.100 0.564 0.000 0.988 86 G HN 0.493 nan 8.290 nan 0.000 0.517 87 M N 0.859 120.644 119.600 0.309 0.000 2.144 87 M HA 0.472 4.952 4.480 0.000 0.000 0.356 87 M C -0.450 175.751 176.300 -0.165 0.000 1.217 87 M CA -0.546 54.609 55.300 -0.242 0.000 1.087 87 M CB 0.683 32.904 32.600 -0.632 0.000 1.609 87 M HN -0.116 nan 8.290 nan 0.000 0.467 88 K N 4.446 124.733 120.400 -0.187 0.000 2.339 88 K HA 0.577 4.897 4.320 0.000 0.000 0.264 88 K C -1.402 175.127 176.600 -0.119 0.000 0.986 88 K CA -0.784 55.375 56.287 -0.213 0.000 0.866 88 K CB 1.626 34.041 32.500 -0.142 0.000 1.103 88 K HN 0.529 nan 8.250 nan 0.000 0.441 89 V N 3.082 122.942 119.914 -0.090 0.000 2.350 89 V HA 0.277 4.397 4.120 0.000 0.000 0.276 89 V C 0.828 176.878 176.094 -0.074 0.000 1.028 89 V CA -0.409 61.856 62.300 -0.058 0.000 0.860 89 V CB 1.080 32.863 31.823 -0.067 0.000 0.990 89 V HN 1.004 nan 8.190 nan 0.000 0.453 90 G N 3.023 111.787 108.800 -0.060 0.000 3.137 90 G HA2 0.164 4.124 3.960 0.000 0.000 0.163 90 G HA3 0.164 4.124 3.960 0.000 0.000 0.163 90 G C 1.216 176.088 174.900 -0.046 0.000 1.602 90 G CA 0.492 45.562 45.100 -0.051 0.000 1.067 90 G HN 0.564 nan 8.290 nan 0.000 0.568 91 S N -1.178 114.501 115.700 -0.036 0.000 2.402 91 S HA 0.067 4.537 4.470 0.000 0.000 0.229 91 S C 1.099 175.677 174.600 -0.037 0.000 1.021 91 S CA 1.399 59.580 58.200 -0.032 0.000 0.974 91 S CB -0.148 63.037 63.200 -0.024 0.000 0.800 91 S HN 0.587 nan 8.310 nan 0.000 0.484 92 T N 0.008 114.538 114.554 -0.042 0.000 2.887 92 T HA 0.315 4.665 4.350 0.000 0.000 0.292 92 T C 0.302 174.961 174.700 -0.068 0.000 1.087 92 T CA -0.803 61.267 62.100 -0.050 0.000 1.009 92 T CB 1.017 69.862 68.868 -0.039 0.000 1.203 92 T HN -0.089 nan 8.240 nan 0.000 0.518 93 N N 0.961 119.607 118.700 -0.090 0.000 2.453 93 N HA -0.062 4.678 4.740 0.000 0.000 0.183 93 N C 1.868 177.317 175.510 -0.102 0.000 1.041 93 N CA 1.266 54.236 53.050 -0.134 0.000 0.900 93 N CB -0.177 38.201 38.487 -0.182 0.000 0.961 93 N HN 0.649 nan 8.380 nan 0.000 0.443 94 S N -0.497 115.167 115.700 -0.059 0.000 2.562 94 S HA 0.031 4.501 4.470 0.000 0.000 0.221 94 S C 0.280 174.874 174.600 -0.010 0.000 0.975 94 S CA 0.028 58.212 58.200 -0.026 0.000 0.918 94 S CB 0.077 63.268 63.200 -0.016 0.000 0.772 94 S HN -0.012 nan 8.310 nan 0.000 0.531 95 D N 2.865 123.251 120.400 -0.023 0.000 2.558 95 D HA 0.249 4.889 4.640 0.000 0.000 0.221 95 D C -0.433 175.854 176.300 -0.022 0.000 1.143 95 D CA 0.258 54.248 54.000 -0.017 0.000 1.010 95 D CB 0.289 41.075 40.800 -0.024 0.000 1.068 95 D HN 0.577 nan 8.370 nan 0.000 0.511 96 Q N 0.662 120.455 119.800 -0.010 0.000 2.322 96 Q HA 0.468 4.808 4.340 0.000 0.000 0.265 96 Q C -0.060 175.886 176.000 -0.090 0.000 0.985 96 Q CA -0.645 55.136 55.803 -0.037 0.000 0.849 96 Q CB 2.174 30.931 28.738 0.031 0.000 1.274 96 Q HN 0.278 nan 8.270 nan 0.000 0.449 97 T N -1.810 112.655 114.554 -0.149 0.000 2.903 97 T HA 0.612 4.962 4.350 0.000 0.000 0.299 97 T C -1.157 173.440 174.700 -0.172 0.000 1.093 97 T CA -0.787 61.249 62.100 -0.107 0.000 1.002 97 T CB 0.954 69.822 68.868 0.001 0.000 1.127 97 T HN 0.486 nan 8.240 nan 0.000 0.488 98 W N 1.206 122.557 121.300 0.085 0.000 2.512 98 W HA 0.420 5.081 4.660 0.001 0.000 0.335 98 W C 1.871 178.417 176.519 0.045 0.000 1.088 98 W CA -0.522 56.867 57.345 0.073 0.000 1.236 98 W CB 1.687 31.201 29.460 0.089 0.000 1.307 98 W HN 0.986 nan 8.180 nan 0.000 0.567 99 T N -2.834 111.922 114.554 0.336 0.000 2.977 99 T HA -0.242 4.109 4.350 0.000 0.000 0.271 99 T C 1.005 175.596 174.700 -0.183 0.000 1.105 99 T CA 1.635 63.816 62.100 0.135 0.000 1.116 99 T CB -0.208 68.772 68.868 0.188 0.000 0.878 99 T HN 0.511 nan 8.240 nan 0.000 0.509 100 D N 0.954 121.241 120.400 -0.188 0.000 2.349 100 D HA 0.194 4.834 4.640 0.000 0.000 0.224 100 D C 1.673 177.899 176.300 -0.124 0.000 1.029 100 D CA 0.558 54.288 54.000 -0.450 0.000 0.879 100 D CB -0.818 39.865 40.800 -0.196 0.000 0.906 100 D HN 0.586 nan 8.370 nan 0.000 0.528 101 G N 0.240 109.061 108.800 0.035 0.000 2.179 101 G HA2 -0.294 3.666 3.960 0.000 0.000 0.260 101 G HA3 -0.294 3.666 3.960 0.000 0.000 0.260 101 G C 0.419 175.408 174.900 0.149 0.000 0.977 101 G CA 0.551 45.703 45.100 0.087 0.000 0.641 101 G HN 0.834 nan 8.290 nan 0.000 0.533 102 S N 0.022 115.852 115.700 0.217 0.000 2.614 102 S HA 0.691 5.161 4.470 0.000 0.000 0.265 102 S C 0.778 175.637 174.600 0.432 0.000 1.303 102 S CA 0.544 58.886 58.200 0.237 0.000 1.000 102 S CB 1.562 64.847 63.200 0.142 0.000 0.935 102 S HN 1.866 nan 8.310 nan 0.000 0.551 103 S N 0.301 116.209 115.700 0.346 0.000 2.576 103 S HA 0.319 4.789 4.470 0.000 0.000 0.276 103 S C -0.078 174.898 174.600 0.627 0.000 1.339 103 S CA -0.945 57.485 58.200 0.384 0.000 1.039 103 S CB 0.386 63.737 63.200 0.252 0.000 0.902 103 S HN 0.731 nan 8.310 nan 0.000 0.516 104 V N 3.597 123.784 119.914 0.455 0.000 2.223 104 V HA 0.170 4.290 4.120 0.000 0.000 0.249 104 V C 0.354 176.683 176.094 0.391 0.000 1.233 104 V CA -0.167 62.402 62.300 0.448 0.000 1.131 104 V CB -0.706 31.206 31.823 0.150 0.000 1.298 104 V HN 1.021 nan 8.190 nan 0.000 0.498 105 D N 1.482 122.176 120.400 0.491 0.000 2.433 105 D HA 0.041 4.682 4.640 0.000 0.000 0.211 105 D C 0.016 176.563 176.300 0.411 0.000 1.114 105 D CA -0.122 54.105 54.000 0.377 0.000 0.837 105 D CB 0.231 41.235 40.800 0.341 0.000 0.984 105 D HN 0.464 nan 8.370 nan 0.000 0.505 106 Y N 0.829 121.332 120.300 0.338 0.000 2.406 106 Y HA 0.408 4.959 4.550 0.001 0.000 0.340 106 Y C -1.655 174.392 175.900 0.245 0.000 0.975 106 Y CA -1.286 56.971 58.100 0.261 0.000 1.056 106 Y CB 1.952 40.572 38.460 0.267 0.000 1.210 106 Y HN -0.259 nan 8.280 nan 0.000 0.448 107 D N 3.885 123.852 120.400 -0.721 0.000 2.454 107 D HA 0.308 4.949 4.640 0.000 0.000 0.225 107 D C 0.293 175.788 176.300 -1.342 0.000 1.081 107 D CA -0.251 53.344 54.000 -0.675 0.000 0.864 107 D CB 1.187 41.845 40.800 -0.237 0.000 1.040 107 D HN 0.835 nan 8.370 nan 0.000 0.517 108 G N 2.915 110.546 108.800 -1.949 0.000 3.393 108 G HA2 0.064 4.025 3.960 0.000 0.000 0.255 108 G HA3 0.064 4.025 3.960 0.000 0.000 0.255 108 G C -0.020 173.996 174.900 -1.473 0.000 1.097 108 G CA -0.610 43.347 45.100 -1.903 0.000 0.780 108 G HN 0.386 nan 8.290 nan 0.000 0.540 109 W N 0.675 121.526 121.300 -0.747 0.000 2.210 109 W HA 0.400 5.060 4.660 0.001 0.000 0.330 109 W C 0.559 176.990 176.519 -0.147 0.000 1.334 109 W CA -0.843 56.393 57.345 -0.182 0.000 1.227 109 W CB 0.747 30.194 29.460 -0.021 0.000 1.178 109 W HN -0.233 nan 8.180 nan 0.000 0.560 110 V N 3.352 123.465 119.914 0.331 0.000 2.788 110 V HA -0.123 3.997 4.120 0.000 0.000 0.307 110 V C 0.875 177.065 176.094 0.160 0.000 1.069 110 V CA -0.144 62.277 62.300 0.201 0.000 1.173 110 V CB 0.698 32.744 31.823 0.373 0.000 0.925 110 V HN 0.597 nan 8.190 nan 0.000 0.492 111 S N 3.609 119.320 115.700 0.018 0.000 2.563 111 S HA 0.310 4.780 4.470 0.000 0.000 0.294 111 S C 1.344 175.999 174.600 0.090 0.000 1.279 111 S CA 0.712 58.922 58.200 0.016 0.000 1.069 111 S CB -0.237 62.939 63.200 -0.040 0.000 0.828 111 S HN 1.949 nan 8.310 nan 0.000 0.497 112 G N 3.726 112.556 108.800 0.049 0.000 2.241 112 G HA2 -0.170 3.790 3.960 0.000 0.000 0.244 112 G HA3 -0.170 3.790 3.960 0.000 0.000 0.244 112 G C -0.164 174.749 174.900 0.023 0.000 0.998 112 G CA 0.221 45.352 45.100 0.052 0.000 0.621 112 G HN 0.691 nan 8.290 nan 0.000 0.519 113 E N 1.523 121.753 120.200 0.051 0.000 2.242 113 E HA 0.509 4.859 4.350 0.000 0.000 0.275 113 E C -2.507 173.809 176.600 -0.472 0.000 1.002 113 E CA -1.980 54.378 56.400 -0.071 0.000 0.841 113 E CB 1.523 31.385 29.700 0.270 0.000 1.109 113 E HN 0.205 nan 8.360 nan 0.000 0.394 114 P HA 0.154 nan 4.420 nan 0.000 0.278 114 P C 0.161 177.275 177.300 -0.310 0.000 1.238 114 P CA -0.212 62.509 63.100 -0.632 0.000 0.794 114 P CB 0.532 31.763 31.700 -0.781 0.000 0.955 115 N N 0.783 119.365 118.700 -0.197 0.000 2.081 115 N HA 0.052 4.793 4.740 0.000 0.000 0.230 115 N C -0.373 175.083 175.510 -0.091 0.000 1.351 115 N CA -0.113 52.863 53.050 -0.123 0.000 0.840 115 N CB -0.581 37.858 38.487 -0.081 0.000 1.189 115 N HN 0.221 nan 8.380 nan 0.000 0.503 116 N N -0.197 118.445 118.700 -0.097 0.000 2.238 116 N HA 0.242 4.982 4.740 0.000 0.000 0.235 116 N C 0.476 176.019 175.510 0.055 0.000 1.209 116 N CA -0.283 52.751 53.050 -0.027 0.000 0.879 116 N CB 1.342 39.722 38.487 -0.179 0.000 1.136 116 N HN 0.245 nan 8.380 nan 0.000 0.517 117 G N 1.457 110.248 108.800 -0.015 0.000 2.684 117 G HA2 0.247 4.207 3.960 0.000 0.000 0.255 117 G HA3 0.247 4.207 3.960 0.000 0.000 0.255 117 G C -2.012 172.894 174.900 0.010 0.000 1.219 117 G CA -0.508 44.585 45.100 -0.011 0.000 0.901 117 G HN -0.020 nan 8.290 nan 0.000 0.548 118 P HA 0.252 nan 4.420 nan 0.000 0.281 118 P C -0.561 176.726 177.300 -0.021 0.000 1.264 118 P CA -0.665 62.420 63.100 -0.025 0.000 0.824 118 P CB 0.791 32.474 31.700 -0.029 0.000 1.092 119 N N -1.552 117.123 118.700 -0.041 0.000 2.740 119 N HA -0.114 4.626 4.740 0.000 0.000 0.248 119 N C 0.107 175.583 175.510 -0.056 0.000 1.062 119 N CA 1.001 54.015 53.050 -0.060 0.000 0.704 119 N CB -1.994 36.462 38.487 -0.052 0.000 0.968 119 N HN 0.650 nan 8.380 nan 0.000 0.547 120 S N -0.518 115.159 115.700 -0.038 0.000 2.681 120 S HA 0.709 5.179 4.470 0.000 0.000 0.270 120 S C 0.391 174.937 174.600 -0.090 0.000 1.209 120 S CA -0.689 57.506 58.200 -0.009 0.000 0.988 120 S CB 2.326 65.535 63.200 0.016 0.000 1.006 120 S HN 0.191 nan 8.310 nan 0.000 0.558 121 R N -0.323 120.157 120.500 -0.033 0.000 2.744 121 R HA 0.571 4.911 4.340 0.000 0.000 0.279 121 R C 0.028 176.446 176.300 0.196 0.000 0.977 121 R CA -0.500 55.534 56.100 -0.111 0.000 0.906 121 R CB 1.585 31.669 30.300 -0.359 0.000 1.197 121 R HN 0.921 nan 8.270 nan 0.000 0.463 122 G N 0.200 109.112 108.800 0.186 0.000 2.390 122 G HA2 0.546 4.507 3.960 0.000 0.000 0.270 122 G HA3 0.546 4.507 3.960 0.000 0.000 0.270 122 G C -0.851 174.195 174.900 0.244 0.000 1.211 122 G CA -0.186 45.020 45.100 0.178 0.000 0.842 122 G HN 0.592 nan 8.290 nan 0.000 0.519 123 A N 2.293 125.223 122.820 0.182 0.000 2.422 123 A HA 0.648 4.968 4.320 0.000 0.000 0.302 123 A C -0.176 177.462 177.584 0.090 0.000 1.041 123 A CA -0.712 51.398 52.037 0.122 0.000 0.708 123 A CB 1.095 20.110 19.000 0.024 0.000 1.257 123 A HN 0.697 nan 8.150 nan 0.000 0.414 124 I N 1.846 122.439 120.570 0.040 0.000 2.668 124 I HA 0.216 4.386 4.170 0.000 0.000 0.285 124 I C 0.875 177.027 176.117 0.058 0.000 1.168 124 I CA 0.564 61.930 61.300 0.110 0.000 1.424 124 I CB 1.139 39.147 38.000 0.013 0.000 1.377 124 I HN 0.701 nan 8.210 nan 0.000 0.560 125 A N 5.970 128.888 122.820 0.164 0.000 2.316 125 A HA 0.639 4.960 4.320 0.000 0.000 0.324 125 A C 0.696 178.333 177.584 0.089 0.000 1.375 125 A CA -0.427 51.712 52.037 0.169 0.000 0.882 125 A CB 0.834 20.123 19.000 0.482 0.000 1.152 125 A HN 0.870 nan 8.150 nan 0.000 0.512 126 A N 2.399 125.217 122.820 -0.004 0.000 2.251 126 A HA 0.478 4.798 4.320 0.000 0.000 0.209 126 A C 1.275 178.831 177.584 -0.046 0.000 1.187 126 A CA 0.625 52.628 52.037 -0.057 0.000 0.823 126 A CB -0.388 18.551 19.000 -0.102 0.000 0.846 126 A HN 1.142 nan 8.150 nan 0.000 0.486 127 G N -0.815 107.982 108.800 -0.004 0.000 2.664 127 G HA2 0.252 4.212 3.960 0.000 0.000 0.242 127 G HA3 0.252 4.212 3.960 0.000 0.000 0.242 127 G C 0.071 174.951 174.900 -0.034 0.000 1.225 127 G CA -0.079 45.018 45.100 -0.005 0.000 0.849 127 G HN 0.178 nan 8.290 nan 0.000 0.581 128 D N -0.875 119.507 120.400 -0.030 0.000 2.264 128 D HA -0.117 4.523 4.640 0.000 0.000 0.208 128 D C 1.669 177.931 176.300 -0.063 0.000 0.966 128 D CA 0.791 54.766 54.000 -0.043 0.000 0.864 128 D CB -0.041 40.744 40.800 -0.025 0.000 0.933 128 D HN 0.474 nan 8.370 nan 0.000 0.499 129 Y N 1.496 121.661 120.300 -0.225 0.000 2.200 129 Y HA -0.191 4.359 4.550 0.000 0.000 0.290 129 Y C 2.213 177.889 175.900 -0.373 0.000 1.137 129 Y CA 1.867 59.762 58.100 -0.341 0.000 1.163 129 Y CB -0.014 38.118 38.460 -0.546 0.000 0.988 129 Y HN -0.032 nan 8.280 nan 0.000 0.518 130 S N -1.342 114.141 115.700 -0.361 0.000 2.497 130 S HA 0.187 4.657 4.470 0.000 0.000 0.218 130 S C 0.719 175.297 174.600 -0.037 0.000 1.023 130 S CA 0.049 58.074 58.200 -0.292 0.000 0.913 130 S CB 0.199 63.314 63.200 -0.142 0.000 0.800 130 S HN 0.374 nan 8.310 nan 0.000 0.505 131 R N 0.899 121.358 120.500 -0.069 0.000 3.641 131 R HA -0.182 4.159 4.340 0.000 0.000 0.286 131 R C 1.152 177.326 176.300 -0.210 0.000 1.153 131 R CA 0.784 56.835 56.100 -0.082 0.000 0.775 131 R CB -2.603 27.692 30.300 -0.009 0.000 1.215 131 R HN 1.128 nan 8.270 nan 0.000 0.474 132 G N -1.458 107.250 108.800 -0.152 0.000 2.258 132 G HA2 -0.349 3.611 3.960 0.000 0.000 0.233 132 G HA3 -0.349 3.611 3.960 0.000 0.000 0.233 132 G C 0.397 175.199 174.900 -0.163 0.000 1.006 132 G CA 0.225 45.193 45.100 -0.220 0.000 0.620 132 G HN 0.284 nan 8.290 nan 0.000 0.511 133 F N 0.428 120.401 119.950 0.038 0.000 2.480 133 F HA 0.545 5.072 4.527 0.001 0.000 0.319 133 F C 0.975 176.917 175.800 0.235 0.000 1.230 133 F CA -0.445 57.544 58.000 -0.019 0.000 1.285 133 F CB 0.328 39.250 39.000 -0.131 0.000 1.208 133 F HN 0.048 nan 8.300 nan 0.000 0.579 134 W N 0.997 122.479 121.300 0.304 0.000 2.365 134 W HA 0.610 5.271 4.660 0.000 0.000 0.316 134 W C -0.208 176.588 176.519 0.462 0.000 1.164 134 W CA -1.807 55.654 57.345 0.194 0.000 1.204 134 W CB -0.104 29.193 29.460 -0.272 0.000 1.213 134 W HN 0.410 nan 8.180 nan 0.000 0.539 135 A N 3.417 126.608 122.820 0.618 0.000 2.325 135 A HA 0.518 4.839 4.320 0.000 0.000 0.333 135 A C -0.273 177.591 177.584 0.467 0.000 1.155 135 A CA -0.619 51.680 52.037 0.436 0.000 0.814 135 A CB 0.656 19.661 19.000 0.009 0.000 1.206 135 A HN 0.574 nan 8.150 nan 0.000 0.482 136 D N 0.902 121.527 120.400 0.375 0.000 2.210 136 D HA 0.462 5.102 4.640 0.000 0.000 0.249 136 D C -0.009 176.302 176.300 0.019 0.000 1.062 136 D CA -0.162 53.985 54.000 0.245 0.000 0.891 136 D CB 1.472 42.331 40.800 0.099 0.000 1.186 136 D HN 0.796 nan 8.370 nan 0.000 0.432 137 V N -1.073 118.880 119.914 0.066 0.000 3.130 137 V HA 0.508 4.629 4.120 0.000 0.000 0.310 137 V C -0.778 175.331 176.094 0.025 0.000 1.158 137 V CA -1.255 61.025 62.300 -0.034 0.000 1.029 137 V CB 0.915 32.834 31.823 0.161 0.000 1.057 137 V HN 0.549 nan 8.190 nan 0.000 0.436 138 Y N 1.418 121.743 120.300 0.041 0.000 2.497 138 Y HA 0.253 4.803 4.550 0.000 0.000 0.334 138 Y C 2.074 177.998 175.900 0.039 0.000 1.199 138 Y CA 0.258 58.365 58.100 0.012 0.000 1.425 138 Y CB 1.343 39.796 38.460 -0.012 0.000 1.291 138 Y HN 0.897 nan 8.280 nan 0.000 0.562 139 S N 0.130 115.944 115.700 0.190 0.000 2.515 139 S HA -0.184 4.287 4.470 0.000 0.000 0.231 139 S C 1.264 175.944 174.600 0.134 0.000 0.987 139 S CA 0.815 59.092 58.200 0.129 0.000 0.936 139 S CB -0.288 62.920 63.200 0.014 0.000 0.766 139 S HN 0.864 nan 8.310 nan 0.000 0.528 140 N N 1.693 120.452 118.700 0.099 0.000 2.467 140 N HA -0.020 4.721 4.740 0.000 0.000 0.184 140 N C -0.459 175.062 175.510 0.018 0.000 1.106 140 N CA 0.069 53.151 53.050 0.053 0.000 0.892 140 N CB -1.007 37.495 38.487 0.024 0.000 0.969 140 N HN 0.416 nan 8.380 nan 0.000 0.454 141 N N 1.092 119.772 118.700 -0.034 0.000 2.492 141 N HA 0.042 4.782 4.740 0.000 0.000 0.262 141 N C -0.922 174.366 175.510 -0.371 0.000 1.202 141 N CA 0.038 52.891 53.050 -0.330 0.000 0.926 141 N CB 0.253 38.266 38.487 -0.790 0.000 1.078 141 N HN 0.169 nan 8.380 nan 0.000 0.454 142 N N 2.308 120.834 118.700 -0.290 0.000 2.439 142 N HA 0.348 5.088 4.740 0.000 0.000 0.249 142 N C -1.201 174.273 175.510 -0.060 0.000 1.003 142 N CA -0.088 52.929 53.050 -0.055 0.000 0.942 142 N CB 0.426 38.988 38.487 0.126 0.000 1.115 142 N HN 0.375 nan 8.380 nan 0.000 0.505 143 F N 0.092 120.037 119.950 -0.008 0.000 2.631 143 F HA 0.472 4.999 4.527 0.000 0.000 0.328 143 F C 0.997 176.670 175.800 -0.212 0.000 1.067 143 F CA -1.333 56.469 58.000 -0.330 0.000 0.969 143 F CB 1.844 40.518 39.000 -0.544 0.000 1.332 143 F HN -0.057 nan 8.300 nan 0.000 0.490 144 K N 0.575 120.844 120.400 -0.218 0.000 2.234 144 K HA 0.220 4.540 4.320 0.000 0.000 0.251 144 K C -1.529 175.207 176.600 0.227 0.000 1.011 144 K CA 0.002 56.271 56.287 -0.030 0.000 0.889 144 K CB 0.491 32.848 32.500 -0.239 0.000 1.011 144 K HN 0.559 nan 8.250 nan 0.000 0.505 145 Y N -2.597 117.765 120.300 0.104 0.000 2.624 145 Y HA 0.542 5.092 4.550 0.001 0.000 0.334 145 Y C -1.164 174.845 175.900 0.181 0.000 1.155 145 Y CA -1.308 56.904 58.100 0.187 0.000 1.046 145 Y CB 0.748 39.355 38.460 0.246 0.000 1.316 145 Y HN 0.291 nan 8.280 nan 0.000 0.457 146 I N 2.821 123.559 120.570 0.280 0.000 2.362 146 I HA 0.469 4.639 4.170 0.000 0.000 0.289 146 I C -0.673 175.677 176.117 0.389 0.000 0.994 146 I CA -0.574 60.861 61.300 0.225 0.000 1.158 146 I CB 1.142 39.207 38.000 0.109 0.000 1.315 146 I HN 0.691 nan 8.210 nan 0.000 0.451 147 c N 4.840 123.723 118.600 0.472 0.000 2.364 147 c HA 0.489 5.059 4.570 0.000 0.000 0.356 147 c C 0.132 174.564 174.090 0.570 0.000 1.201 147 c CA -0.531 56.115 56.329 0.528 0.000 2.227 147 c CB 1.016 43.918 42.510 0.654 0.000 2.387 147 c HN 0.750 nan 8.230 nan 0.000 0.546 148 Q N 1.936 121.992 119.800 0.427 0.000 2.342 148 Q HA 0.737 5.077 4.340 0.000 0.000 0.267 148 Q C -1.307 174.735 176.000 0.071 0.000 1.038 148 Q CA -0.637 55.282 55.803 0.194 0.000 0.832 148 Q CB 1.054 29.774 28.738 -0.030 0.000 1.323 148 Q HN 0.646 nan 8.270 nan 0.000 0.448 149 L N 1.952 123.058 121.223 -0.195 0.000 2.472 149 L HA 0.319 4.659 4.340 0.000 0.000 0.260 149 L C -1.954 174.810 176.870 -0.177 0.000 1.209 149 L CA -2.070 52.568 54.840 -0.337 0.000 0.817 149 L CB 0.111 41.808 42.059 -0.602 0.000 1.106 149 L HN 0.519 nan 8.230 nan 0.000 0.479 150 P HA -0.087 nan 4.420 nan 0.000 0.261 150 P C -0.802 176.442 177.300 -0.093 0.000 1.183 150 P CA -0.097 62.965 63.100 -0.064 0.000 0.761 150 P CB 0.253 31.913 31.700 -0.068 0.000 0.785 151 C N 6.305 125.574 119.300 -0.052 0.000 2.303 151 C HA 0.562 5.022 4.460 0.000 0.000 0.341 151 C C 0.089 175.055 174.990 -0.040 0.000 1.244 151 C CA -0.061 58.916 59.018 -0.070 0.000 1.765 151 C CB -1.769 25.941 27.740 -0.049 0.000 2.379 151 C HN 0.511 nan 8.230 nan 0.000 0.530 152 V N 5.818 125.691 119.914 -0.068 0.000 3.130 152 V HA 0.789 4.909 4.120 0.000 0.000 0.310 152 V C -0.917 175.136 176.094 -0.068 0.000 1.158 152 V CA -0.416 61.838 62.300 -0.077 0.000 1.029 152 V CB 1.969 33.696 31.823 -0.159 0.000 1.057 152 V HN 0.981 nan 8.190 nan 0.000 0.436 153 H N 0.308 119.250 119.070 -0.212 0.000 3.037 153 H HA 0.554 5.110 4.556 0.000 0.000 0.355 153 H C -2.130 173.071 175.328 -0.211 0.000 1.263 153 H CA -0.735 55.166 56.048 -0.245 0.000 1.129 153 H CB 1.239 30.926 29.762 -0.124 0.000 1.861 153 H HN 0.637 nan 8.280 nan 0.000 0.546 154 Y N 1.283 121.571 120.300 -0.020 0.000 2.346 154 Y HA 0.283 4.833 4.550 0.000 0.000 0.330 154 Y C 1.094 176.975 175.900 -0.032 0.000 1.178 154 Y CA 0.173 58.233 58.100 -0.068 0.000 1.331 154 Y CB 1.033 39.483 38.460 -0.018 0.000 1.253 154 Y HN 0.636 nan 8.280 nan 0.000 0.529 155 T N 1.498 116.114 114.554 0.103 0.000 2.788 155 T HA 0.540 4.890 4.350 0.000 0.000 0.296 155 T C -0.408 174.331 174.700 0.065 0.000 1.009 155 T CA -0.810 61.335 62.100 0.074 0.000 0.949 155 T CB 0.041 68.913 68.868 0.006 0.000 0.946 155 T HN 0.571 nan 8.240 nan 0.000 0.453 156 L N 3.235 124.497 121.223 0.066 0.000 2.956 156 L HA 0.317 4.658 4.340 0.000 0.000 0.232 156 L C 0.856 177.736 176.870 0.018 0.000 1.291 156 L CA -0.766 54.091 54.840 0.029 0.000 1.122 156 L CB -0.382 41.691 42.059 0.024 0.000 1.461 156 L HN 0.770 nan 8.230 nan 0.000 0.470 157 E N 0.000 120.210 120.200 0.017 0.000 2.725 157 E HA 0.000 4.350 4.350 0.000 0.000 0.291 157 E CA 0.000 56.406 56.400 0.010 0.000 0.976 157 E CB 0.000 29.708 29.700 0.013 0.000 0.812 157 E HN 0.000 nan 8.360 nan 0.000 0.440