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 2oqu_1_A DATA FIRST_RESID 1 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY RSGSSWAHTc GGTLIRQNWV MTAAHcVDRE DATA SEQUENCE LTFRVVVGEH NLNQNDGTEQ YVGVQKIVVH PYWNTDDVAA GYDIALLRLA DATA SEQUENCE QSVTLNSYVQ LGVLPRAGTI LANNSPcYIT GWGLTRTNGQ LAQTLQQAYL DATA SEQUENCE PTVDYAIcSS SSYWGSTVKN SMVcAGGDGV RSGcQGDSGG PLHcLVNGQY DATA SEQUENCE AVHGVTSFVS RLGcNVTRKP TVFTRVSAYI SWINNVIASN 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.121 176.094 0.045 0.000 1.182 1 V CA 0.000 62.325 62.300 0.041 0.000 1.235 1 V CB 0.000 31.832 31.823 0.015 0.000 1.184 2 V N 3.189 123.134 119.914 0.052 0.000 2.509 2 V HA 0.690 5.004 4.120 0.322 0.000 0.284 2 V C 1.355 177.481 176.094 0.053 0.000 1.047 2 V CA 0.896 63.225 62.300 0.050 0.000 0.952 2 V CB 1.155 33.007 31.823 0.048 0.000 0.988 2 V HN 1.650 nan 8.190 nan 0.000 0.469 3 G N 3.467 112.297 108.800 0.050 0.000 2.198 3 G HA2 -0.157 3.997 3.960 0.322 0.000 0.260 3 G HA3 -0.157 3.997 3.960 0.322 0.000 0.260 3 G C 0.500 175.441 174.900 0.069 0.000 1.025 3 G CA 0.143 45.276 45.100 0.055 0.000 0.769 3 G HN 1.327 nan 8.290 nan 0.000 0.507 4 G N -1.054 107.783 108.800 0.063 0.000 2.557 4 G HA2 0.824 4.977 3.960 0.322 0.000 0.292 4 G HA3 0.824 4.977 3.960 0.322 0.000 0.292 4 G C 0.295 175.234 174.900 0.065 0.000 1.237 4 G CA 0.588 45.731 45.100 0.072 0.000 0.978 4 G HN 1.358 nan 8.290 nan 0.000 0.498 5 T N -2.581 112.015 114.554 0.071 0.000 2.916 5 T HA 0.529 5.072 4.350 0.322 0.000 0.292 5 T C -0.365 174.361 174.700 0.044 0.000 1.055 5 T CA -0.743 61.391 62.100 0.058 0.000 1.009 5 T CB 2.218 71.127 68.868 0.068 0.000 1.118 5 T HN 0.555 nan 8.240 nan 0.000 0.497 6 E N 0.892 121.118 120.200 0.044 0.000 2.366 6 E HA 0.419 4.962 4.350 0.322 0.000 0.266 6 E C 0.309 176.961 176.600 0.087 0.000 1.015 6 E CA -0.627 55.807 56.400 0.057 0.000 0.906 6 E CB 0.365 30.114 29.700 0.081 0.000 0.979 6 E HN 0.855 nan 8.360 nan 0.000 0.443 7 A N 4.351 127.242 122.820 0.119 0.000 2.462 7 A HA 0.025 4.538 4.320 0.322 0.000 0.243 7 A C 0.154 177.826 177.584 0.147 0.000 1.076 7 A CA -0.325 51.814 52.037 0.170 0.000 0.773 7 A CB 0.637 19.808 19.000 0.284 0.000 1.010 7 A HN 0.728 nan 8.150 nan 0.000 0.493 8 Q N 0.748 120.542 119.800 -0.011 0.000 2.421 8 Q HA 0.149 4.682 4.340 0.322 0.000 0.255 8 Q C 1.255 177.167 176.000 -0.147 0.000 1.013 8 Q CA 0.570 56.315 55.803 -0.097 0.000 0.895 8 Q CB 0.451 29.099 28.738 -0.149 0.000 1.271 8 Q HN 0.712 nan 8.270 nan 0.000 0.460 9 R N 1.508 121.849 120.500 -0.264 0.000 2.133 9 R HA -0.201 4.332 4.340 0.322 0.000 0.247 9 R C 0.384 176.678 176.300 -0.011 0.000 1.151 9 R CA 1.918 57.864 56.100 -0.258 0.000 0.971 9 R CB -0.035 30.176 30.300 -0.148 0.000 0.866 9 R HN 0.818 nan 8.270 nan 0.000 0.447 10 N N -1.288 117.347 118.700 -0.108 0.000 2.238 10 N HA 0.054 4.987 4.740 0.322 0.000 0.222 10 N C 0.349 175.667 175.510 -0.319 0.000 1.133 10 N CA -0.047 52.885 53.050 -0.196 0.000 0.854 10 N CB 0.799 39.100 38.487 -0.310 0.000 1.041 10 N HN -0.094 nan 8.380 nan 0.000 0.510 11 S N -0.483 114.950 115.700 -0.445 0.000 2.395 11 S HA 0.058 4.721 4.470 0.322 0.000 0.225 11 S C -0.239 173.693 174.600 -1.113 0.000 1.027 11 S CA 0.541 58.162 58.200 -0.966 0.000 0.965 11 S CB -0.166 62.187 63.200 -1.412 0.000 0.812 11 S HN 0.620 nan 8.310 nan 0.000 0.482 12 W N 1.812 122.991 121.300 -0.202 0.000 1.950 12 W HA 0.383 5.239 4.660 0.328 0.000 0.289 12 W C -2.302 174.186 176.519 -0.052 0.000 0.883 12 W CA -1.575 55.638 57.345 -0.220 0.000 2.031 12 W CB 0.470 29.763 29.460 -0.279 0.000 2.266 12 W HN 0.081 nan 8.180 nan 0.000 0.400 13 P HA -0.140 nan 4.420 nan 0.000 0.234 13 P C 1.460 178.849 177.300 0.148 0.000 1.167 13 P CA 1.378 64.542 63.100 0.107 0.000 0.763 13 P CB 0.238 31.947 31.700 0.015 0.000 0.835 14 S N -1.941 113.870 115.700 0.184 0.000 2.558 14 S HA 0.000 4.663 4.470 0.322 0.000 0.217 14 S C 1.088 175.815 174.600 0.211 0.000 0.975 14 S CA -0.294 58.017 58.200 0.185 0.000 0.912 14 S CB -0.721 62.593 63.200 0.189 0.000 0.776 14 S HN 0.046 nan 8.310 nan 0.000 0.526 15 Q N 1.917 121.871 119.800 0.256 0.000 2.311 15 Q HA 0.452 4.985 4.340 0.322 0.000 0.272 15 Q C -0.414 175.765 176.000 0.297 0.000 1.012 15 Q CA -0.147 55.810 55.803 0.257 0.000 0.891 15 Q CB 0.330 29.197 28.738 0.215 0.000 1.201 15 Q HN 0.624 nan 8.270 nan 0.000 0.391 16 I N -0.109 120.640 120.570 0.299 0.000 2.846 16 I HA 0.660 5.023 4.170 0.322 0.000 0.307 16 I C -0.785 175.550 176.117 0.363 0.000 1.053 16 I CA -0.764 60.700 61.300 0.273 0.000 1.050 16 I CB 2.407 40.487 38.000 0.133 0.000 1.239 16 I HN 0.446 nan 8.210 nan 0.000 0.439 17 S N 3.988 119.791 115.700 0.171 0.000 2.433 17 S HA 0.671 5.334 4.470 0.322 0.000 0.310 17 S C -0.839 173.763 174.600 0.004 0.000 1.097 17 S CA -0.553 57.691 58.200 0.073 0.000 1.103 17 S CB 0.502 63.531 63.200 -0.284 0.000 0.992 17 S HN 0.728 nan 8.310 nan 0.000 0.469 18 L N 5.868 127.069 121.223 -0.037 0.000 2.264 18 L HA 0.542 5.075 4.340 0.322 0.000 0.289 18 L C -0.457 176.419 176.870 0.011 0.000 1.044 18 L CA 0.469 55.297 54.840 -0.020 0.000 0.807 18 L CB 1.020 43.044 42.059 -0.058 0.000 1.192 18 L HN 0.740 nan 8.230 nan 0.000 0.425 19 Q N 4.375 124.277 119.800 0.169 0.000 2.413 19 Q HA 0.468 5.001 4.340 0.322 0.000 0.276 19 Q C -1.674 174.629 176.000 0.504 0.000 1.099 19 Q CA -0.772 55.180 55.803 0.248 0.000 0.814 19 Q CB 2.691 31.509 28.738 0.134 0.000 1.379 19 Q HN 0.659 nan 8.270 nan 0.000 0.436 20 Y N -1.816 118.674 120.300 0.317 0.000 2.562 20 Y HA 0.718 5.449 4.550 0.300 0.000 0.343 20 Y C -0.789 175.145 175.900 0.057 0.000 1.025 20 Y CA -1.586 56.596 58.100 0.137 0.000 1.082 20 Y CB 1.113 39.469 38.460 -0.173 0.000 1.264 20 Y HN 0.469 nan 8.280 nan 0.000 0.478 21 R N 1.531 121.878 120.500 -0.255 0.000 2.347 21 R HA 0.520 5.053 4.340 0.322 0.000 0.304 21 R C -1.268 174.813 176.300 -0.364 0.000 1.072 21 R CA 0.115 55.814 56.100 -0.669 0.000 0.980 21 R CB 0.320 30.165 30.300 -0.759 0.000 0.986 21 R HN 0.807 nan 8.270 nan 0.000 0.448 22 S N 2.871 118.311 115.700 -0.435 0.000 2.774 22 S HA 0.631 5.294 4.470 0.322 0.000 0.297 22 S C 0.254 174.719 174.600 -0.225 0.000 1.143 22 S CA -0.447 57.612 58.200 -0.235 0.000 1.090 22 S CB 1.548 64.601 63.200 -0.245 0.000 1.019 22 S HN 1.016 nan 8.310 nan 0.000 0.482 23 G N 3.173 111.871 108.800 -0.169 0.000 2.556 23 G HA2 -0.321 3.832 3.960 0.322 0.000 0.283 23 G HA3 -0.321 3.832 3.960 0.322 0.000 0.283 23 G C 0.640 175.408 174.900 -0.219 0.000 1.177 23 G CA 0.275 45.281 45.100 -0.157 0.000 0.978 23 G HN 1.755 nan 8.290 nan 0.000 0.554 24 S N -0.165 115.414 115.700 -0.201 0.000 2.574 24 S HA 0.652 5.315 4.470 0.322 0.000 0.242 24 S C 0.545 174.981 174.600 -0.274 0.000 0.982 24 S CA 0.861 58.920 58.200 -0.235 0.000 0.977 24 S CB 0.244 63.357 63.200 -0.146 0.000 0.814 24 S HN 1.315 nan 8.310 nan 0.000 0.464 25 S N 0.233 115.747 115.700 -0.311 0.000 2.726 25 S HA 0.738 5.402 4.470 0.322 0.000 0.308 25 S C -1.177 173.145 174.600 -0.463 0.000 1.115 25 S CA -0.948 57.091 58.200 -0.268 0.000 0.965 25 S CB 0.435 63.552 63.200 -0.137 0.000 1.145 25 S HN 0.583 nan 8.310 nan 0.000 0.532 26 W N 0.367 121.562 121.300 -0.176 0.000 2.666 26 W HA 0.722 5.576 4.660 0.323 0.000 0.334 26 W C -0.261 176.105 176.519 -0.256 0.000 1.051 26 W CA -0.587 56.623 57.345 -0.223 0.000 1.224 26 W CB 1.514 30.889 29.460 -0.142 0.000 1.405 26 W HN 0.799 nan 8.180 nan 0.000 0.513 27 A N 1.603 124.313 122.820 -0.182 0.000 2.371 27 A HA 0.458 4.972 4.320 0.322 0.000 0.311 27 A C -1.417 176.143 177.584 -0.041 0.000 1.068 27 A CA -0.880 51.048 52.037 -0.181 0.000 0.744 27 A CB 0.574 19.357 19.000 -0.361 0.000 1.239 27 A HN 0.780 nan 8.150 nan 0.000 0.435 28 H N 1.118 120.180 119.070 -0.013 0.000 2.964 28 H HA 0.288 4.987 4.556 0.239 0.000 0.328 28 H C 0.999 176.448 175.328 0.201 0.000 1.030 28 H CA 1.741 57.819 56.048 0.050 0.000 1.445 28 H CB 1.046 30.775 29.762 -0.056 0.000 1.449 28 H HN 0.609 nan 8.280 nan 0.000 0.581 29 T N 2.987 117.442 114.554 -0.164 0.000 3.019 29 T HA 0.223 4.766 4.350 0.322 0.000 0.247 29 T C -0.184 174.424 174.700 -0.153 0.000 0.992 29 T CA 0.543 62.670 62.100 0.044 0.000 1.036 29 T CB 0.205 69.246 68.868 0.289 0.000 1.063 29 T HN 0.608 nan 8.240 nan 0.000 0.476 30 c N 0.342 118.693 118.600 -0.416 0.000 3.241 30 c HA 0.817 5.580 4.570 0.322 0.000 0.312 30 c C 0.793 174.849 174.090 -0.056 0.000 1.350 30 c CA -1.029 55.217 56.329 -0.140 0.000 1.415 30 c CB 1.285 43.731 42.510 -0.105 0.000 1.770 30 c HN 0.590 nan 8.230 nan 0.000 0.466 31 G N -0.132 108.757 108.800 0.149 0.000 2.522 31 G HA2 0.737 4.890 3.960 0.322 0.000 0.304 31 G HA3 0.737 4.890 3.960 0.322 0.000 0.304 31 G C -0.262 174.696 174.900 0.097 0.000 1.210 31 G CA 0.261 45.500 45.100 0.232 0.000 0.960 31 G HN 1.356 nan 8.290 nan 0.000 0.497 32 G N -2.073 106.801 108.800 0.123 0.000 2.559 32 G HA2 0.543 4.696 3.960 0.322 0.000 0.291 32 G HA3 0.543 4.696 3.960 0.322 0.000 0.291 32 G C -1.357 173.601 174.900 0.097 0.000 1.424 32 G CA -0.403 44.738 45.100 0.068 0.000 0.786 32 G HN 0.674 nan 8.290 nan 0.000 0.485 33 T N 0.795 115.396 114.554 0.079 0.000 2.841 33 T HA 0.434 4.977 4.350 0.322 0.000 0.285 33 T C -0.505 174.256 174.700 0.101 0.000 0.991 33 T CA -0.353 61.805 62.100 0.096 0.000 0.966 33 T CB 1.600 70.511 68.868 0.072 0.000 0.962 33 T HN 0.535 nan 8.240 nan 0.000 0.438 34 L N 5.579 126.870 121.223 0.113 0.000 2.418 34 L HA 0.375 4.908 4.340 0.322 0.000 0.274 34 L C 0.855 177.789 176.870 0.107 0.000 1.135 34 L CA 0.391 55.296 54.840 0.108 0.000 0.870 34 L CB -0.093 42.026 42.059 0.100 0.000 1.154 34 L HN 0.787 nan 8.230 nan 0.000 0.462 35 I N 0.703 121.343 120.570 0.117 0.000 4.312 35 I HA 0.405 4.768 4.170 0.322 0.000 0.324 35 I C 0.419 176.595 176.117 0.097 0.000 1.298 35 I CA -0.240 61.117 61.300 0.094 0.000 1.231 35 I CB 0.061 38.101 38.000 0.067 0.000 1.152 35 I HN 0.378 nan 8.210 nan 0.000 0.421 36 R N 1.153 121.747 120.500 0.156 0.000 2.888 36 R HA 0.406 4.940 4.340 0.322 0.000 0.264 36 R C 0.176 176.560 176.300 0.140 0.000 1.045 36 R CA -0.651 55.547 56.100 0.164 0.000 0.962 36 R CB 0.880 31.348 30.300 0.280 0.000 1.210 36 R HN 0.072 nan 8.270 nan 0.000 0.479 37 Q N 0.871 120.734 119.800 0.104 0.000 2.297 37 Q HA -0.150 4.383 4.340 0.322 0.000 0.208 37 Q C 0.544 176.566 176.000 0.037 0.000 0.981 37 Q CA 1.669 57.509 55.803 0.063 0.000 0.876 37 Q CB 0.099 28.864 28.738 0.044 0.000 0.921 37 Q HN 0.439 nan 8.270 nan 0.000 0.446 38 N N -1.892 116.837 118.700 0.049 0.000 2.299 38 N HA 0.041 4.974 4.740 0.322 0.000 0.246 38 N C -1.428 173.938 175.510 -0.241 0.000 1.254 38 N CA -0.166 52.825 53.050 -0.098 0.000 0.879 38 N CB -0.009 38.379 38.487 -0.165 0.000 1.214 38 N HN 0.040 nan 8.380 nan 0.000 0.510 39 W N 0.103 121.394 121.300 -0.015 0.000 3.022 39 W HA 0.646 5.493 4.660 0.312 0.000 0.335 39 W C -0.901 175.610 176.519 -0.014 0.000 1.133 39 W CA -0.755 56.577 57.345 -0.023 0.000 1.219 39 W CB 2.015 31.453 29.460 -0.037 0.000 1.409 39 W HN -0.310 nan 8.180 nan 0.000 0.507 40 V N 4.307 124.369 119.914 0.246 0.000 2.604 40 V HA 0.455 4.768 4.120 0.322 0.000 0.305 40 V C -0.289 175.894 176.094 0.148 0.000 1.043 40 V CA -1.178 61.210 62.300 0.147 0.000 0.888 40 V CB 1.888 33.750 31.823 0.066 0.000 0.995 40 V HN 0.605 nan 8.190 nan 0.000 0.429 41 M N 4.204 123.867 119.600 0.105 0.000 2.180 41 M HA 0.610 5.283 4.480 0.322 0.000 0.350 41 M C -0.379 175.939 176.300 0.031 0.000 1.125 41 M CA 0.397 55.747 55.300 0.082 0.000 1.031 41 M CB 1.382 34.029 32.600 0.079 0.000 1.623 41 M HN 0.839 nan 8.290 nan 0.000 0.451 42 T N 2.779 117.326 114.554 -0.011 0.000 2.654 42 T HA 0.822 5.366 4.350 0.322 0.000 0.289 42 T C -1.458 173.147 174.700 -0.159 0.000 1.062 42 T CA -0.470 61.579 62.100 -0.085 0.000 1.041 42 T CB 1.470 70.262 68.868 -0.126 0.000 1.417 42 T HN 0.804 nan 8.240 nan 0.000 0.510 43 A N 0.534 123.194 122.820 -0.267 0.000 2.310 43 A HA 0.724 5.238 4.320 0.322 0.000 0.299 43 A C 1.496 178.767 177.584 -0.523 0.000 1.147 43 A CA 0.211 52.008 52.037 -0.400 0.000 0.818 43 A CB 0.322 19.027 19.000 -0.491 0.000 1.096 43 A HN 1.179 nan 8.150 nan 0.000 0.495 44 A N 1.346 123.764 122.820 -0.670 0.000 1.917 44 A HA -0.218 4.295 4.320 0.322 0.000 0.219 44 A C 1.855 178.993 177.584 -0.744 0.000 1.182 44 A CA 2.012 53.541 52.037 -0.848 0.000 0.633 44 A CB -1.181 16.926 19.000 -1.487 0.000 0.819 44 A HN 1.139 nan 8.150 nan 0.000 0.448 45 H N -1.694 116.930 119.070 -0.743 0.000 2.489 45 H HA -0.110 4.648 4.556 0.337 0.000 0.293 45 H C 1.815 177.099 175.328 -0.072 0.000 1.066 45 H CA 1.451 57.387 56.048 -0.187 0.000 1.305 45 H CB -0.698 29.087 29.762 0.038 0.000 1.386 45 H HN 0.433 nan 8.280 nan 0.000 0.551 46 c N 1.456 119.771 118.600 -0.474 0.000 2.448 46 c HA 0.016 4.779 4.570 0.322 0.000 0.280 46 c C 2.258 176.245 174.090 -0.171 0.000 1.398 46 c CA 0.743 56.895 56.329 -0.293 0.000 1.774 46 c CB -0.569 41.710 42.510 -0.384 0.000 1.888 46 c HN 0.686 nan 8.230 nan 0.000 0.519 47 V N -3.412 116.384 119.914 -0.197 0.000 2.988 47 V HA 0.300 4.613 4.120 0.322 0.000 0.356 47 V C 0.682 176.823 176.094 0.078 0.000 1.380 47 V CA 0.263 62.469 62.300 -0.157 0.000 1.184 47 V CB -0.486 31.111 31.823 -0.376 0.000 1.204 47 V HN 0.155 nan 8.190 nan 0.000 0.530 48 D N 0.759 121.239 120.400 0.134 0.000 2.123 48 D HA -0.012 4.821 4.640 0.322 0.000 0.200 48 D C 1.348 177.755 176.300 0.178 0.000 0.976 48 D CA 0.861 54.979 54.000 0.197 0.000 0.831 48 D CB 0.049 41.004 40.800 0.259 0.000 0.974 48 D HN 0.252 nan 8.370 nan 0.000 0.469 49 R N 2.139 122.744 120.500 0.176 0.000 2.537 49 R HA -0.013 4.520 4.340 0.322 0.000 0.280 49 R C 0.059 176.436 176.300 0.129 0.000 1.058 49 R CA 0.162 56.328 56.100 0.111 0.000 1.057 49 R CB 0.289 30.604 30.300 0.025 0.000 0.973 49 R HN 0.123 nan 8.270 nan 0.000 0.438 50 E N 5.078 125.315 120.200 0.063 0.000 3.057 50 E HA -0.008 4.535 4.350 0.322 0.000 0.314 50 E C -0.031 176.550 176.600 -0.033 0.000 1.433 50 E CA 0.226 56.656 56.400 0.050 0.000 1.546 50 E CB -0.367 29.352 29.700 0.032 0.000 1.224 50 E HN 0.306 nan 8.360 nan 0.000 0.483 51 L N 0.115 121.261 121.223 -0.129 0.000 2.334 51 L HA 0.309 4.842 4.340 0.322 0.000 0.270 51 L C 0.703 177.298 176.870 -0.459 0.000 1.018 51 L CA -0.848 53.749 54.840 -0.405 0.000 0.811 51 L CB 1.393 43.004 42.059 -0.746 0.000 1.271 51 L HN -0.085 nan 8.230 nan 0.000 0.443 52 T N 1.413 115.771 114.554 -0.326 0.000 2.794 52 T HA 0.416 4.959 4.350 0.322 0.000 0.296 52 T C -0.624 173.991 174.700 -0.142 0.000 0.949 52 T CA 0.128 62.147 62.100 -0.134 0.000 1.101 52 T CB -0.101 68.730 68.868 -0.061 0.000 0.905 52 T HN 0.088 nan 8.240 nan 0.000 0.516 53 F N 2.718 122.835 119.950 0.277 0.000 2.508 53 F HA 0.624 5.341 4.527 0.318 0.000 0.325 53 F C 0.652 176.572 175.800 0.201 0.000 1.090 53 F CA -1.224 56.942 58.000 0.277 0.000 0.945 53 F CB 1.692 40.775 39.000 0.138 0.000 1.156 53 F HN 0.449 nan 8.300 nan 0.000 0.463 54 R N 0.726 121.377 120.500 0.252 0.000 2.854 54 R HA 0.922 5.456 4.340 0.322 0.000 0.271 54 R C -2.303 173.958 176.300 -0.065 0.000 0.994 54 R CA -0.895 55.127 56.100 -0.129 0.000 0.945 54 R CB 1.842 31.665 30.300 -0.795 0.000 1.194 54 R HN 0.445 nan 8.270 nan 0.000 0.476 55 V N 2.095 121.951 119.914 -0.097 0.000 2.495 55 V HA 0.400 4.713 4.120 0.322 0.000 0.298 55 V C -0.683 175.346 176.094 -0.108 0.000 1.031 55 V CA -0.739 61.520 62.300 -0.068 0.000 0.871 55 V CB 1.996 33.794 31.823 -0.042 0.000 0.988 55 V HN 0.586 nan 8.190 nan 0.000 0.432 56 V N 5.889 125.738 119.914 -0.108 0.000 2.357 56 V HA 0.507 4.820 4.120 0.322 0.000 0.284 56 V C -0.014 176.011 176.094 -0.115 0.000 1.018 56 V CA -0.641 61.545 62.300 -0.191 0.000 0.841 56 V CB 1.571 33.257 31.823 -0.229 0.000 0.991 56 V HN 0.719 nan 8.190 nan 0.000 0.437 57 V N 1.813 121.649 119.914 -0.130 0.000 2.834 57 V HA 0.965 5.278 4.120 0.322 0.000 0.313 57 V C 1.022 177.086 176.094 -0.050 0.000 1.060 57 V CA 0.142 62.424 62.300 -0.030 0.000 0.989 57 V CB 1.069 32.889 31.823 -0.006 0.000 1.041 57 V HN 1.553 nan 8.190 nan 0.000 0.459 58 G N 1.567 110.405 108.800 0.063 0.000 2.249 58 G HA2 -0.265 3.888 3.960 0.322 0.000 0.273 58 G HA3 -0.265 3.888 3.960 0.322 0.000 0.273 58 G C -0.050 174.879 174.900 0.048 0.000 1.036 58 G CA 0.744 45.894 45.100 0.083 0.000 0.824 58 G HN 1.473 nan 8.290 nan 0.000 0.504 59 E N -1.077 119.199 120.200 0.127 0.000 2.249 59 E HA 0.652 5.195 4.350 0.322 0.000 0.280 59 E C 0.778 177.656 176.600 0.463 0.000 1.016 59 E CA -0.664 55.827 56.400 0.152 0.000 0.830 59 E CB 0.808 30.492 29.700 -0.026 0.000 1.081 59 E HN 0.417 nan 8.360 nan 0.000 0.395 60 H N 2.853 122.097 119.070 0.289 0.000 2.176 60 H HA 0.340 5.090 4.556 0.324 0.000 0.228 60 H C -0.476 175.122 175.328 0.450 0.000 0.879 60 H CA 0.022 56.295 56.048 0.376 0.000 1.027 60 H CB 0.524 30.395 29.762 0.182 0.000 1.356 60 H HN 0.403 nan 8.280 nan 0.000 0.425 61 N N 1.339 120.159 118.700 0.200 0.000 2.444 61 N HA 0.100 5.033 4.740 0.322 0.000 0.262 61 N C 0.669 176.186 175.510 0.011 0.000 0.974 61 N CA -0.073 53.037 53.050 0.101 0.000 0.933 61 N CB 1.189 39.737 38.487 0.103 0.000 1.137 61 N HN 0.385 nan 8.380 nan 0.000 0.498 62 L N 2.491 123.655 121.223 -0.099 0.000 2.187 62 L HA -0.136 4.398 4.340 0.322 0.000 0.213 62 L C 1.298 178.125 176.870 -0.071 0.000 1.100 62 L CA 0.999 55.714 54.840 -0.208 0.000 0.765 62 L CB -0.142 41.728 42.059 -0.316 0.000 0.904 62 L HN 0.612 nan 8.230 nan 0.000 0.437 63 N N -1.634 117.053 118.700 -0.022 0.000 2.200 63 N HA 0.109 5.042 4.740 0.322 0.000 0.224 63 N C -0.082 175.439 175.510 0.019 0.000 1.179 63 N CA -0.102 52.949 53.050 0.001 0.000 0.877 63 N CB 1.001 39.490 38.487 0.004 0.000 1.072 63 N HN 0.393 nan 8.380 nan 0.000 0.519 64 Q N 0.620 120.438 119.800 0.030 0.000 2.389 64 Q HA 0.236 4.769 4.340 0.322 0.000 0.277 64 Q C -1.442 174.587 176.000 0.048 0.000 1.082 64 Q CA -0.878 54.948 55.803 0.039 0.000 0.810 64 Q CB 2.152 30.919 28.738 0.048 0.000 1.374 64 Q HN -0.020 nan 8.270 nan 0.000 0.422 65 N N 1.673 120.398 118.700 0.042 0.000 2.416 65 N HA -0.021 4.912 4.740 0.322 0.000 0.265 65 N C -0.267 175.258 175.510 0.026 0.000 1.195 65 N CA 0.596 53.672 53.050 0.042 0.000 0.943 65 N CB 0.585 39.092 38.487 0.033 0.000 1.115 65 N HN 0.525 nan 8.380 nan 0.000 0.481 66 D N 2.728 123.138 120.400 0.016 0.000 2.323 66 D HA 0.057 4.890 4.640 0.322 0.000 0.209 66 D C 1.069 177.316 176.300 -0.090 0.000 0.973 66 D CA 0.868 54.855 54.000 -0.022 0.000 0.874 66 D CB 0.113 40.907 40.800 -0.011 0.000 0.930 66 D HN 0.807 nan 8.370 nan 0.000 0.521 67 G N 1.090 109.850 108.800 -0.067 0.000 2.162 67 G HA2 -0.317 3.836 3.960 0.322 0.000 0.260 67 G HA3 -0.317 3.836 3.960 0.322 0.000 0.260 67 G C 1.086 175.901 174.900 -0.142 0.000 0.976 67 G CA 1.266 46.316 45.100 -0.083 0.000 0.655 67 G HN 0.447 nan 8.290 nan 0.000 0.533 68 T N -2.613 111.822 114.554 -0.198 0.000 3.016 68 T HA 0.452 4.995 4.350 0.322 0.000 0.271 68 T C 0.414 175.008 174.700 -0.177 0.000 0.968 68 T CA 0.616 62.555 62.100 -0.268 0.000 0.891 68 T CB 0.793 69.287 68.868 -0.624 0.000 1.149 68 T HN 0.328 nan 8.240 nan 0.000 0.524 69 E N 2.160 122.243 120.200 -0.195 0.000 2.373 69 E HA 0.452 4.995 4.350 0.322 0.000 0.267 69 E C -0.360 176.002 176.600 -0.397 0.000 1.032 69 E CA 0.044 56.226 56.400 -0.364 0.000 0.889 69 E CB 0.524 29.861 29.700 -0.606 0.000 0.984 69 E HN 0.487 nan 8.360 nan 0.000 0.425 70 Q N 1.672 121.208 119.800 -0.440 0.000 2.340 70 Q HA 0.408 4.941 4.340 0.322 0.000 0.268 70 Q C -1.259 174.463 176.000 -0.463 0.000 1.031 70 Q CA -0.691 54.914 55.803 -0.330 0.000 0.804 70 Q CB 1.536 30.193 28.738 -0.136 0.000 1.286 70 Q HN 0.508 nan 8.270 nan 0.000 0.448 71 Y N 0.671 120.909 120.300 -0.103 0.000 2.328 71 Y HA 0.575 5.316 4.550 0.318 0.000 0.337 71 Y C -0.357 175.448 175.900 -0.158 0.000 0.966 71 Y CA -0.945 57.052 58.100 -0.172 0.000 1.136 71 Y CB 1.700 40.028 38.460 -0.221 0.000 1.170 71 Y HN 0.340 nan 8.280 nan 0.000 0.470 72 V N 3.203 123.086 119.914 -0.051 0.000 2.686 72 V HA 0.773 5.086 4.120 0.322 0.000 0.306 72 V C 0.028 176.072 176.094 -0.084 0.000 1.065 72 V CA -0.600 61.664 62.300 -0.061 0.000 0.894 72 V CB 1.645 33.433 31.823 -0.058 0.000 1.004 72 V HN 0.904 nan 8.190 nan 0.000 0.424 73 G N 4.637 113.403 108.800 -0.056 0.000 2.491 73 G HA2 0.431 4.584 3.960 0.322 0.000 0.242 73 G HA3 0.431 4.584 3.960 0.322 0.000 0.242 73 G C -0.392 174.499 174.900 -0.015 0.000 1.266 73 G CA -0.252 44.836 45.100 -0.020 0.000 0.844 73 G HN 0.873 nan 8.290 nan 0.000 0.571 74 V N 2.009 121.945 119.914 0.037 0.000 2.432 74 V HA 0.120 4.433 4.120 0.322 0.000 0.271 74 V C 1.173 177.279 176.094 0.020 0.000 1.046 74 V CA 0.028 62.341 62.300 0.021 0.000 0.945 74 V CB 1.182 33.060 31.823 0.092 0.000 0.992 74 V HN 1.010 nan 8.190 nan 0.000 0.471 75 Q N 4.259 124.026 119.800 -0.054 0.000 2.349 75 Q HA 0.183 4.717 4.340 0.322 0.000 0.209 75 Q C 0.727 176.698 176.000 -0.049 0.000 0.920 75 Q CA 0.696 56.466 55.803 -0.055 0.000 0.901 75 Q CB 0.549 29.222 28.738 -0.108 0.000 1.021 75 Q HN 0.684 nan 8.270 nan 0.000 0.519 76 K N 0.341 120.689 120.400 -0.086 0.000 2.543 76 K HA 0.412 4.925 4.320 0.322 0.000 0.255 76 K C -1.780 174.814 176.600 -0.011 0.000 0.934 76 K CA -0.491 55.771 56.287 -0.041 0.000 0.810 76 K CB 1.547 34.011 32.500 -0.059 0.000 1.315 76 K HN 0.059 nan 8.250 nan 0.000 0.433 77 I N 3.850 124.451 120.570 0.052 0.000 2.389 77 I HA 0.296 4.659 4.170 0.322 0.000 0.288 77 I C -0.753 175.439 176.117 0.123 0.000 0.999 77 I CA -1.156 60.188 61.300 0.073 0.000 1.129 77 I CB 2.010 40.042 38.000 0.053 0.000 1.288 77 I HN 0.208 nan 8.210 nan 0.000 0.444 78 V N 7.274 127.296 119.914 0.180 0.000 2.284 78 V HA 0.221 4.534 4.120 0.322 0.000 0.274 78 V C 0.089 176.354 176.094 0.285 0.000 1.023 78 V CA -0.694 61.737 62.300 0.217 0.000 0.808 78 V CB 1.501 33.447 31.823 0.205 0.000 1.035 78 V HN 0.543 nan 8.190 nan 0.000 0.445 79 V N 4.479 124.527 119.914 0.223 0.000 2.686 79 V HA 0.414 4.727 4.120 0.322 0.000 0.295 79 V C 0.616 176.864 176.094 0.257 0.000 1.057 79 V CA -0.406 62.011 62.300 0.195 0.000 1.012 79 V CB 1.253 33.123 31.823 0.078 0.000 1.006 79 V HN 0.878 nan 8.190 nan 0.000 0.477 80 H N 7.985 127.042 119.070 -0.021 0.000 3.167 80 H HA 0.096 4.843 4.556 0.319 0.000 0.306 80 H C -1.662 173.666 175.328 0.000 0.000 0.965 80 H CA -0.457 55.424 56.048 -0.277 0.000 1.408 80 H CB 1.541 30.952 29.762 -0.585 0.000 1.406 80 H HN 0.621 nan 8.280 nan 0.000 0.576 81 P HA -0.164 nan 4.420 nan 0.000 0.223 81 P C 0.719 178.035 177.300 0.027 0.000 1.144 81 P CA 1.194 64.296 63.100 0.005 0.000 0.783 81 P CB 0.022 31.652 31.700 -0.117 0.000 0.771 82 Y N -1.939 118.425 120.300 0.107 0.000 2.482 82 Y HA 0.123 4.865 4.550 0.320 0.000 0.270 82 Y C 1.320 177.118 175.900 -0.170 0.000 1.152 82 Y CA -1.020 56.907 58.100 -0.288 0.000 1.292 82 Y CB -0.326 37.421 38.460 -1.189 0.000 1.070 82 Y HN 0.024 nan 8.280 nan 0.000 0.528 83 W N 2.630 123.973 121.300 0.073 0.000 2.223 83 W HA 0.083 4.948 4.660 0.341 0.000 0.334 83 W C -0.629 175.939 176.519 0.082 0.000 1.334 83 W CA 0.220 57.626 57.345 0.101 0.000 1.246 83 W CB 0.561 30.073 29.460 0.086 0.000 1.184 83 W HN 0.051 nan 8.180 nan 0.000 0.563 84 N N 3.723 121.877 118.700 -0.910 0.000 2.491 84 N HA 0.142 5.075 4.740 0.322 0.000 0.274 84 N C 0.477 175.196 175.510 -1.319 0.000 1.023 84 N CA -0.294 52.265 53.050 -0.819 0.000 0.902 84 N CB 1.472 39.728 38.487 -0.386 0.000 1.267 84 N HN 0.341 nan 8.380 nan 0.000 0.503 85 T N 0.794 114.787 114.554 -0.935 0.000 2.849 85 T HA -0.091 4.453 4.350 0.322 0.000 0.270 85 T C 0.372 174.885 174.700 -0.312 0.000 1.066 85 T CA 1.153 62.969 62.100 -0.473 0.000 1.130 85 T CB 0.030 68.894 68.868 -0.005 0.000 0.864 85 T HN 0.502 nan 8.240 nan 0.000 0.481 86 D N 0.853 121.076 120.400 -0.295 0.000 2.328 86 D HA 0.084 4.917 4.640 0.322 0.000 0.221 86 D C 0.151 176.323 176.300 -0.214 0.000 1.072 86 D CA 0.346 54.233 54.000 -0.189 0.000 0.850 86 D CB 0.283 41.005 40.800 -0.130 0.000 0.922 86 D HN 0.272 nan 8.370 nan 0.000 0.516 87 D N 0.422 120.627 120.400 -0.325 0.000 2.846 87 D HA -0.025 4.808 4.640 0.322 0.000 0.279 87 D C 1.422 177.529 176.300 -0.322 0.000 1.222 87 D CA -0.226 53.610 54.000 -0.272 0.000 0.769 87 D CB 0.509 41.178 40.800 -0.217 0.000 1.299 87 D HN -0.129 nan 8.370 nan 0.000 0.537 88 V N -0.158 119.597 119.914 -0.266 0.000 2.626 88 V HA 0.020 4.333 4.120 0.322 0.000 0.252 88 V C 2.050 178.063 176.094 -0.136 0.000 1.067 88 V CA 1.676 63.920 62.300 -0.094 0.000 1.081 88 V CB -0.717 31.086 31.823 -0.033 0.000 0.686 88 V HN 0.313 nan 8.190 nan 0.000 0.468 89 A N 0.407 123.067 122.820 -0.267 0.000 2.119 89 A HA 0.350 4.863 4.320 0.322 0.000 0.217 89 A C 2.331 179.860 177.584 -0.091 0.000 1.153 89 A CA 1.408 53.302 52.037 -0.238 0.000 0.692 89 A CB -0.679 18.181 19.000 -0.233 0.000 0.799 89 A HN 0.952 nan 8.150 nan 0.000 0.458 90 A N -1.229 121.545 122.820 -0.077 0.000 2.119 90 A HA 0.428 4.941 4.320 0.322 0.000 0.217 90 A C 1.666 179.205 177.584 -0.075 0.000 1.153 90 A CA 1.491 53.502 52.037 -0.043 0.000 0.692 90 A CB -0.913 18.083 19.000 -0.007 0.000 0.799 90 A HN 2.020 nan 8.150 nan 0.000 0.458 91 G N -2.231 106.568 108.800 -0.002 0.000 2.568 91 G HA2 -0.103 4.050 3.960 0.322 0.000 0.222 91 G HA3 -0.103 4.050 3.960 0.322 0.000 0.222 91 G C 0.182 175.148 174.900 0.110 0.000 1.321 91 G CA 0.018 45.090 45.100 -0.046 0.000 0.893 91 G HN 1.133 nan 8.290 nan 0.000 0.569 92 Y N -1.402 118.916 120.300 0.029 0.000 4.490 92 Y HA -0.154 4.587 4.550 0.319 0.000 0.233 92 Y C 0.938 176.765 175.900 -0.121 0.000 1.101 92 Y CA 1.045 59.030 58.100 -0.192 0.000 2.010 92 Y CB -1.836 36.533 38.460 -0.152 0.000 1.622 92 Y HN 0.761 nan 8.280 nan 0.000 0.675 93 D N 1.678 122.060 120.400 -0.030 0.000 2.608 93 D HA 0.449 5.282 4.640 0.322 0.000 0.224 93 D C -0.030 176.016 176.300 -0.423 0.000 1.123 93 D CA 0.498 54.295 54.000 -0.338 0.000 1.030 93 D CB -0.414 40.335 40.800 -0.084 0.000 1.093 93 D HN 0.466 nan 8.370 nan 0.000 0.497 94 I N 0.709 120.993 120.570 -0.477 0.000 2.775 94 I HA 0.630 4.993 4.170 0.322 0.000 0.295 94 I C -1.873 174.112 176.117 -0.220 0.000 1.287 94 I CA -0.558 60.524 61.300 -0.364 0.000 1.029 94 I CB 1.733 39.431 38.000 -0.504 0.000 1.282 94 I HN 0.215 nan 8.210 nan 0.000 0.426 95 A N 7.026 129.834 122.820 -0.020 0.000 2.594 95 A HA 0.801 5.314 4.320 0.322 0.000 0.295 95 A C -2.176 175.532 177.584 0.206 0.000 1.071 95 A CA -0.535 51.591 52.037 0.148 0.000 0.685 95 A CB 1.749 20.723 19.000 -0.042 0.000 1.285 95 A HN 0.592 nan 8.150 nan 0.000 0.405 96 L N 1.448 122.831 121.223 0.267 0.000 2.346 96 L HA 0.598 5.131 4.340 0.322 0.000 0.276 96 L C -1.069 175.981 176.870 0.301 0.000 1.006 96 L CA -0.575 54.419 54.840 0.257 0.000 0.817 96 L CB 1.719 43.853 42.059 0.126 0.000 1.272 96 L HN 0.614 nan 8.230 nan 0.000 0.421 97 L N 3.414 124.791 121.223 0.257 0.000 2.319 97 L HA 0.549 5.082 4.340 0.322 0.000 0.281 97 L C -0.074 176.696 176.870 -0.166 0.000 1.005 97 L CA -0.526 54.345 54.840 0.050 0.000 0.828 97 L CB 1.701 43.741 42.059 -0.031 0.000 1.227 97 L HN 0.574 nan 8.230 nan 0.000 0.415 98 R N 3.529 123.664 120.500 -0.608 0.000 2.298 98 R HA 0.514 5.047 4.340 0.322 0.000 0.310 98 R C -0.718 175.264 176.300 -0.530 0.000 1.068 98 R CA -0.449 54.968 56.100 -1.138 0.000 0.957 98 R CB 0.681 30.123 30.300 -1.430 0.000 1.003 98 R HN 0.598 nan 8.270 nan 0.000 0.454 99 L N 3.576 124.530 121.223 -0.449 0.000 2.399 99 L HA 0.286 4.819 4.340 0.322 0.000 0.266 99 L C 1.386 178.136 176.870 -0.200 0.000 1.114 99 L CA -0.393 54.306 54.840 -0.234 0.000 0.804 99 L CB 1.365 43.327 42.059 -0.162 0.000 1.146 99 L HN 0.817 nan 8.230 nan 0.000 0.451 100 A N 1.491 124.238 122.820 -0.120 0.000 2.066 100 A HA -0.035 4.478 4.320 0.322 0.000 0.218 100 A C 0.857 178.397 177.584 -0.074 0.000 1.157 100 A CA 1.083 53.068 52.037 -0.087 0.000 0.670 100 A CB -0.029 18.944 19.000 -0.045 0.000 0.804 100 A HN 0.795 nan 8.150 nan 0.000 0.453 101 Q N -0.745 119.012 119.800 -0.072 0.000 2.451 101 Q HA 0.479 5.012 4.340 0.322 0.000 0.281 101 Q C -1.390 174.576 176.000 -0.057 0.000 1.099 101 Q CA -0.543 55.229 55.803 -0.052 0.000 0.806 101 Q CB 2.133 30.852 28.738 -0.032 0.000 1.419 101 Q HN 0.249 nan 8.270 nan 0.000 0.427 102 S N 1.413 117.091 115.700 -0.038 0.000 2.465 102 S HA 0.252 4.915 4.470 0.322 0.000 0.279 102 S C 0.144 174.737 174.600 -0.013 0.000 1.201 102 S CA -0.663 57.523 58.200 -0.024 0.000 1.053 102 S CB 0.506 63.702 63.200 -0.007 0.000 0.953 102 S HN 0.446 nan 8.310 nan 0.000 0.488 103 V N 2.540 122.448 119.914 -0.010 0.000 2.924 103 V HA 0.412 4.726 4.120 0.322 0.000 0.305 103 V C 0.365 176.463 176.094 0.007 0.000 1.073 103 V CA -0.381 61.915 62.300 -0.006 0.000 1.098 103 V CB 0.387 32.206 31.823 -0.007 0.000 1.000 103 V HN 0.678 nan 8.190 nan 0.000 0.484 104 T N 5.744 120.303 114.554 0.008 0.000 2.771 104 T HA 0.538 5.081 4.350 0.322 0.000 0.291 104 T C -0.305 174.409 174.700 0.024 0.000 0.954 104 T CA -0.255 61.854 62.100 0.015 0.000 1.045 104 T CB 0.791 69.667 68.868 0.014 0.000 0.917 104 T HN 0.514 nan 8.240 nan 0.000 0.484 105 L N 5.103 126.340 121.223 0.024 0.000 2.371 105 L HA 0.514 5.047 4.340 0.322 0.000 0.272 105 L C 0.554 177.437 176.870 0.023 0.000 1.124 105 L CA 0.004 54.860 54.840 0.026 0.000 0.816 105 L CB 0.316 42.387 42.059 0.020 0.000 1.129 105 L HN 0.882 nan 8.230 nan 0.000 0.448 106 N N -1.398 117.315 118.700 0.022 0.000 3.449 106 N HA 0.170 5.103 4.740 0.322 0.000 0.312 106 N C 0.305 175.774 175.510 -0.069 0.000 1.557 106 N CA -0.099 52.953 53.050 0.003 0.000 0.864 106 N CB 0.109 38.634 38.487 0.064 0.000 1.799 106 N HN 0.198 nan 8.380 nan 0.000 0.554 107 S N -1.886 113.696 115.700 -0.197 0.000 2.469 107 S HA -0.123 4.541 4.470 0.322 0.000 0.238 107 S C 0.541 174.839 174.600 -0.503 0.000 0.998 107 S CA 0.820 58.778 58.200 -0.404 0.000 0.957 107 S CB -0.815 62.041 63.200 -0.573 0.000 0.764 107 S HN 0.553 nan 8.310 nan 0.000 0.514 108 Y N 0.702 120.990 120.300 -0.020 0.000 2.458 108 Y HA 0.504 5.243 4.550 0.316 0.000 0.254 108 Y C 0.304 176.215 175.900 0.017 0.000 1.120 108 Y CA -0.514 57.583 58.100 -0.006 0.000 1.282 108 Y CB 0.605 39.062 38.460 -0.005 0.000 1.109 108 Y HN 0.114 nan 8.280 nan 0.000 0.526 109 V N 1.837 121.818 119.914 0.112 0.000 2.462 109 V HA 0.413 4.726 4.120 0.322 0.000 0.288 109 V C -0.759 175.367 176.094 0.053 0.000 1.020 109 V CA -0.765 61.588 62.300 0.089 0.000 0.857 109 V CB 1.341 33.210 31.823 0.077 0.000 1.013 109 V HN -0.025 nan 8.190 nan 0.000 0.431 110 Q N 3.059 122.895 119.800 0.060 0.000 2.456 110 Q HA 0.618 5.151 4.340 0.322 0.000 0.284 110 Q C -0.917 175.126 176.000 0.071 0.000 1.061 110 Q CA -0.793 55.039 55.803 0.049 0.000 0.799 110 Q CB 3.273 32.028 28.738 0.029 0.000 1.445 110 Q HN 0.628 nan 8.270 nan 0.000 0.411 111 L N 0.822 122.085 121.223 0.066 0.000 2.416 111 L HA 0.359 4.892 4.340 0.322 0.000 0.272 111 L C 1.051 177.977 176.870 0.093 0.000 1.161 111 L CA -0.321 54.566 54.840 0.077 0.000 0.845 111 L CB 0.187 42.284 42.059 0.064 0.000 1.119 111 L HN 0.635 nan 8.230 nan 0.000 0.464 112 G N 2.645 111.511 108.800 0.110 0.000 2.403 112 G HA2 0.410 4.563 3.960 0.322 0.000 0.259 112 G HA3 0.410 4.563 3.960 0.322 0.000 0.259 112 G C -0.254 174.709 174.900 0.104 0.000 1.244 112 G CA -0.410 44.770 45.100 0.134 0.000 0.849 112 G HN 0.342 nan 8.290 nan 0.000 0.532 113 V N 3.460 123.444 119.914 0.117 0.000 2.546 113 V HA 0.331 4.644 4.120 0.322 0.000 0.284 113 V C 0.567 176.698 176.094 0.062 0.000 1.050 113 V CA -0.428 61.922 62.300 0.083 0.000 0.981 113 V CB 1.142 33.020 31.823 0.091 0.000 0.990 113 V HN 0.497 nan 8.190 nan 0.000 0.474 114 L N 5.520 126.754 121.223 0.019 0.000 2.352 114 L HA 0.556 5.089 4.340 0.322 0.000 0.269 114 L C -2.232 174.589 176.870 -0.082 0.000 1.034 114 L CA -1.859 52.962 54.840 -0.032 0.000 0.806 114 L CB 1.629 43.679 42.059 -0.015 0.000 1.244 114 L HN 0.433 nan 8.230 nan 0.000 0.447 115 P HA 0.190 nan 4.420 nan 0.000 0.274 115 P C -0.783 176.458 177.300 -0.099 0.000 1.246 115 P CA -0.664 62.299 63.100 -0.228 0.000 0.795 115 P CB 0.423 31.812 31.700 -0.517 0.000 1.006 116 R N 0.639 121.108 120.500 -0.051 0.000 2.623 116 R HA 0.284 4.817 4.340 0.322 0.000 0.271 116 R C 0.272 176.557 176.300 -0.026 0.000 1.043 116 R CA -0.118 55.967 56.100 -0.025 0.000 1.083 116 R CB -0.298 29.998 30.300 -0.007 0.000 0.974 116 R HN 0.598 nan 8.270 nan 0.000 0.436 117 A N 1.249 124.058 122.820 -0.017 0.000 2.567 117 A HA 0.317 4.830 4.320 0.322 0.000 0.240 117 A C 1.399 178.970 177.584 -0.021 0.000 1.053 117 A CA 0.943 52.970 52.037 -0.017 0.000 0.755 117 A CB -0.345 18.649 19.000 -0.009 0.000 0.978 117 A HN 0.925 nan 8.150 nan 0.000 0.507 118 G N 1.965 110.746 108.800 -0.032 0.000 2.199 118 G HA2 -0.231 3.922 3.960 0.322 0.000 0.254 118 G HA3 -0.231 3.922 3.960 0.322 0.000 0.254 118 G C 0.507 175.396 174.900 -0.018 0.000 0.982 118 G CA 0.545 45.624 45.100 -0.035 0.000 0.632 118 G HN 1.295 nan 8.290 nan 0.000 0.529 119 T N 2.481 117.034 114.554 -0.001 0.000 2.867 119 T HA 0.456 4.999 4.350 0.322 0.000 0.297 119 T C 0.400 175.132 174.700 0.052 0.000 0.989 119 T CA 0.446 62.566 62.100 0.033 0.000 1.159 119 T CB 0.947 69.854 68.868 0.065 0.000 0.928 119 T HN 0.265 nan 8.240 nan 0.000 0.538 120 I N 4.195 124.788 120.570 0.039 0.000 2.436 120 I HA 0.351 4.714 4.170 0.322 0.000 0.289 120 I C 0.190 176.319 176.117 0.020 0.000 1.010 120 I CA -0.919 60.398 61.300 0.029 0.000 1.098 120 I CB 1.464 39.463 38.000 -0.001 0.000 1.266 120 I HN 0.501 nan 8.210 nan 0.000 0.434 121 L N 4.560 125.784 121.223 0.001 0.000 2.371 121 L HA 0.454 4.987 4.340 0.322 0.000 0.272 121 L C 0.998 177.840 176.870 -0.046 0.000 1.124 121 L CA -0.451 54.356 54.840 -0.055 0.000 0.816 121 L CB 0.964 42.938 42.059 -0.141 0.000 1.129 121 L HN 0.718 nan 8.230 nan 0.000 0.448 122 A N 2.794 125.585 122.820 -0.049 0.000 2.483 122 A HA 0.018 4.531 4.320 0.322 0.000 0.238 122 A C 0.278 177.829 177.584 -0.054 0.000 1.070 122 A CA -0.264 51.748 52.037 -0.042 0.000 0.770 122 A CB -0.133 18.844 19.000 -0.039 0.000 1.008 122 A HN 0.821 nan 8.150 nan 0.000 0.497 123 N N 0.886 119.559 118.700 -0.045 0.000 2.232 123 N HA -0.121 4.812 4.740 0.322 0.000 0.251 123 N C 0.648 176.119 175.510 -0.064 0.000 1.242 123 N CA 1.726 54.743 53.050 -0.054 0.000 0.837 123 N CB -0.086 38.371 38.487 -0.051 0.000 1.079 123 N HN 0.796 nan 8.380 nan 0.000 0.461 124 N N 0.176 118.830 118.700 -0.076 0.000 2.782 124 N HA -0.218 4.715 4.740 0.322 0.000 0.251 124 N C -1.336 174.103 175.510 -0.117 0.000 1.101 124 N CA 1.041 54.037 53.050 -0.090 0.000 0.764 124 N CB -1.324 37.123 38.487 -0.067 0.000 1.122 124 N HN 0.452 nan 8.380 nan 0.000 0.561 125 S N 1.343 116.968 115.700 -0.125 0.000 2.533 125 S HA 0.250 4.913 4.470 0.322 0.000 0.282 125 S C -2.199 172.281 174.600 -0.200 0.000 1.304 125 S CA -0.569 57.545 58.200 -0.144 0.000 1.063 125 S CB 1.009 64.117 63.200 -0.154 0.000 0.881 125 S HN 0.212 nan 8.310 nan 0.000 0.493 126 P HA 0.385 nan 4.420 nan 0.000 0.280 126 P C -0.936 176.237 177.300 -0.211 0.000 1.244 126 P CA -0.342 62.553 63.100 -0.341 0.000 0.784 126 P CB 0.378 31.950 31.700 -0.213 0.000 0.913 127 c N 2.784 121.193 118.600 -0.319 0.000 3.173 127 c HA 0.524 5.287 4.570 0.322 0.000 0.310 127 c C -0.918 173.086 174.090 -0.142 0.000 1.306 127 c CA -0.441 55.831 56.329 -0.095 0.000 1.426 127 c CB 1.370 43.771 42.510 -0.182 0.000 1.800 127 c HN 0.506 nan 8.230 nan 0.000 0.470 128 Y N 1.043 121.409 120.300 0.110 0.000 2.364 128 Y HA 0.631 5.372 4.550 0.319 0.000 0.340 128 Y C 0.239 176.048 175.900 -0.152 0.000 0.975 128 Y CA -0.456 57.651 58.100 0.012 0.000 1.089 128 Y CB 1.205 39.597 38.460 -0.113 0.000 1.192 128 Y HN 0.630 nan 8.280 nan 0.000 0.454 129 I N 3.786 124.375 120.570 0.032 0.000 2.472 129 I HA 0.433 4.796 4.170 0.322 0.000 0.290 129 I C -0.264 175.792 176.117 -0.103 0.000 1.016 129 I CA -0.039 61.250 61.300 -0.019 0.000 1.348 129 I CB 0.816 38.901 38.000 0.141 0.000 1.417 129 I HN 0.783 nan 8.210 nan 0.000 0.521 130 T N 2.796 117.240 114.554 -0.183 0.000 2.907 130 T HA 0.931 5.474 4.350 0.322 0.000 0.292 130 T C -0.373 174.211 174.700 -0.194 0.000 1.043 130 T CA -0.445 61.487 62.100 -0.280 0.000 1.003 130 T CB 1.887 70.449 68.868 -0.510 0.000 1.084 130 T HN 1.075 nan 8.240 nan 0.000 0.483 131 G N -0.126 108.496 108.800 -0.296 0.000 2.321 131 G HA2 0.330 4.483 3.960 0.322 0.000 0.298 131 G HA3 0.330 4.483 3.960 0.322 0.000 0.298 131 G C -1.036 173.672 174.900 -0.320 0.000 1.385 131 G CA -0.835 44.118 45.100 -0.245 0.000 0.856 131 G HN 0.677 nan 8.290 nan 0.000 0.584 132 W N 1.011 122.265 121.300 -0.076 0.000 3.239 132 W HA 0.351 5.083 4.660 0.119 0.000 0.368 132 W C 1.310 177.746 176.519 -0.138 0.000 1.154 132 W CA -0.046 57.177 57.345 -0.203 0.000 1.860 132 W CB 0.719 29.875 29.460 -0.506 0.000 1.094 132 W HN 0.852 nan 8.180 nan 0.000 0.643 133 G N 1.275 110.173 108.800 0.164 0.000 2.750 133 G HA2 0.165 4.318 3.960 0.322 0.000 0.250 133 G HA3 0.165 4.318 3.960 0.322 0.000 0.250 133 G C 0.229 175.198 174.900 0.115 0.000 1.230 133 G CA -0.594 44.606 45.100 0.167 0.000 0.883 133 G HN -0.031 nan 8.290 nan 0.000 0.573 134 L N -0.077 121.215 121.223 0.115 0.000 2.593 134 L HA -0.029 4.504 4.340 0.322 0.000 0.287 134 L C 2.055 178.967 176.870 0.070 0.000 1.243 134 L CA 0.676 55.570 54.840 0.089 0.000 0.890 134 L CB 0.217 42.328 42.059 0.086 0.000 1.134 134 L HN 0.813 nan 8.230 nan 0.000 0.502 135 T N -0.672 113.917 114.554 0.059 0.000 3.081 135 T HA 0.160 4.703 4.350 0.322 0.000 0.250 135 T C 0.771 175.498 174.700 0.045 0.000 1.100 135 T CA -0.040 62.089 62.100 0.048 0.000 1.038 135 T CB 0.262 69.155 68.868 0.042 0.000 0.962 135 T HN 0.499 nan 8.240 nan 0.000 0.516 136 R N 0.734 121.262 120.500 0.047 0.000 2.740 136 R HA 0.406 4.940 4.340 0.322 0.000 0.273 136 R C -0.960 175.367 176.300 0.046 0.000 0.998 136 R CA -0.572 55.554 56.100 0.042 0.000 0.900 136 R CB 1.476 31.798 30.300 0.037 0.000 1.223 136 R HN 0.122 nan 8.270 nan 0.000 0.466 137 T N 2.320 116.899 114.554 0.042 0.000 2.905 137 T HA -0.025 4.518 4.350 0.322 0.000 0.299 137 T C 0.553 175.278 174.700 0.041 0.000 1.024 137 T CA 0.676 62.802 62.100 0.043 0.000 1.151 137 T CB -0.216 68.673 68.868 0.034 0.000 0.987 137 T HN 0.682 nan 8.240 nan 0.000 0.535 138 N N 0.249 118.977 118.700 0.047 0.000 2.714 138 N HA -0.182 4.751 4.740 0.322 0.000 0.250 138 N C 0.722 176.259 175.510 0.045 0.000 1.117 138 N CA 0.533 53.611 53.050 0.045 0.000 0.719 138 N CB -0.907 37.602 38.487 0.036 0.000 1.081 138 N HN 0.795 nan 8.380 nan 0.000 0.557 139 G N -0.494 108.336 108.800 0.050 0.000 2.882 139 G HA2 0.486 4.639 3.960 0.322 0.000 0.164 139 G HA3 0.486 4.639 3.960 0.322 0.000 0.164 139 G C -0.447 174.488 174.900 0.057 0.000 1.429 139 G CA -0.034 45.096 45.100 0.049 0.000 1.059 139 G HN 0.185 nan 8.290 nan 0.000 0.581 140 Q N -1.204 118.631 119.800 0.059 0.000 2.423 140 Q HA 0.524 5.057 4.340 0.322 0.000 0.278 140 Q C -0.565 175.479 176.000 0.073 0.000 1.097 140 Q CA -0.747 55.095 55.803 0.065 0.000 0.809 140 Q CB 2.071 30.841 28.738 0.054 0.000 1.391 140 Q HN 0.387 nan 8.270 nan 0.000 0.428 141 L N 2.044 123.318 121.223 0.085 0.000 2.514 141 L HA 0.142 4.675 4.340 0.322 0.000 0.280 141 L C 0.352 177.268 176.870 0.077 0.000 1.223 141 L CA -0.115 54.778 54.840 0.089 0.000 0.864 141 L CB 0.214 42.325 42.059 0.087 0.000 1.118 141 L HN 0.740 nan 8.230 nan 0.000 0.494 142 A N 3.099 125.973 122.820 0.090 0.000 2.445 142 A HA 0.094 4.607 4.320 0.322 0.000 0.242 142 A C 0.939 178.604 177.584 0.135 0.000 1.075 142 A CA -0.120 51.971 52.037 0.091 0.000 0.777 142 A CB 0.424 19.459 19.000 0.058 0.000 1.013 142 A HN 0.904 nan 8.150 nan 0.000 0.493 143 Q N 0.120 119.981 119.800 0.100 0.000 2.096 143 Q HA -0.026 4.507 4.340 0.322 0.000 0.197 143 Q C 0.643 176.743 176.000 0.166 0.000 0.964 143 Q CA 1.547 57.409 55.803 0.098 0.000 0.838 143 Q CB -0.203 28.568 28.738 0.055 0.000 0.906 143 Q HN 0.944 nan 8.270 nan 0.000 0.444 144 T N -1.394 113.214 114.554 0.090 0.000 2.888 144 T HA 0.437 4.980 4.350 0.322 0.000 0.284 144 T C -0.212 174.332 174.700 -0.261 0.000 1.017 144 T CA -0.970 61.080 62.100 -0.084 0.000 1.022 144 T CB 1.624 70.378 68.868 -0.190 0.000 1.013 144 T HN 0.001 nan 8.240 nan 0.000 0.465 145 L N 2.798 123.668 121.223 -0.589 0.000 2.601 145 L HA 0.164 4.697 4.340 0.322 0.000 0.277 145 L C 0.076 176.701 176.870 -0.407 0.000 1.219 145 L CA 0.950 55.246 54.840 -0.906 0.000 0.915 145 L CB -0.176 41.465 42.059 -0.697 0.000 1.160 145 L HN 0.644 nan 8.230 nan 0.000 0.494 146 Q N 4.721 124.295 119.800 -0.376 0.000 2.257 146 Q HA 0.442 4.975 4.340 0.322 0.000 0.262 146 Q C -0.965 174.945 176.000 -0.149 0.000 0.997 146 Q CA -0.549 55.156 55.803 -0.164 0.000 0.873 146 Q CB 2.027 30.703 28.738 -0.103 0.000 1.312 146 Q HN 0.754 nan 8.270 nan 0.000 0.450 147 Q N -0.638 119.137 119.800 -0.041 0.000 2.397 147 Q HA 0.878 5.411 4.340 0.322 0.000 0.275 147 Q C -1.658 174.431 176.000 0.149 0.000 1.090 147 Q CA -1.106 54.695 55.803 -0.004 0.000 0.809 147 Q CB 2.255 30.980 28.738 -0.021 0.000 1.362 147 Q HN 0.524 nan 8.270 nan 0.000 0.431 148 A N 1.908 124.862 122.820 0.224 0.000 2.449 148 A HA 0.496 5.009 4.320 0.322 0.000 0.302 148 A C -2.012 175.733 177.584 0.268 0.000 1.048 148 A CA -0.619 51.565 52.037 0.245 0.000 0.708 148 A CB 1.339 20.420 19.000 0.136 0.000 1.274 148 A HN 0.677 nan 8.150 nan 0.000 0.410 149 Y N 2.345 122.629 120.300 -0.027 0.000 2.486 149 Y HA 0.502 5.243 4.550 0.318 0.000 0.348 149 Y C -0.952 174.845 175.900 -0.171 0.000 1.000 149 Y CA -0.700 57.184 58.100 -0.361 0.000 1.253 149 Y CB 0.702 38.970 38.460 -0.320 0.000 1.140 149 Y HN 0.412 nan 8.280 nan 0.000 0.526 150 L N 9.704 130.784 121.223 -0.239 0.000 2.388 150 L HA 0.452 4.985 4.340 0.322 0.000 0.267 150 L C -2.387 174.318 176.870 -0.275 0.000 0.995 150 L CA -2.481 52.259 54.840 -0.167 0.000 0.864 150 L CB 1.645 43.686 42.059 -0.030 0.000 1.216 150 L HN 0.459 nan 8.230 nan 0.000 0.430 151 P HA 0.202 nan 4.420 nan 0.000 0.278 151 P C -0.205 177.005 177.300 -0.150 0.000 1.238 151 P CA -0.312 62.626 63.100 -0.271 0.000 0.794 151 P CB 0.688 32.246 31.700 -0.237 0.000 0.955 152 T N -0.510 113.955 114.554 -0.148 0.000 2.855 152 T HA 0.240 4.784 4.350 0.322 0.000 0.314 152 T C 0.161 174.826 174.700 -0.058 0.000 1.077 152 T CA -0.377 61.666 62.100 -0.095 0.000 1.095 152 T CB 0.046 68.847 68.868 -0.111 0.000 0.987 152 T HN 0.179 nan 8.240 nan 0.000 0.546 153 V N 3.692 123.590 119.914 -0.028 0.000 2.407 153 V HA 0.325 4.638 4.120 0.322 0.000 0.291 153 V C 0.032 176.095 176.094 -0.052 0.000 1.018 153 V CA -1.118 61.152 62.300 -0.050 0.000 0.842 153 V CB 1.118 32.926 31.823 -0.025 0.000 0.996 153 V HN 1.157 nan 8.190 nan 0.000 0.426 154 D N 2.899 123.260 120.400 -0.066 0.000 2.361 154 D HA -0.059 4.774 4.640 0.322 0.000 0.239 154 D C 1.083 177.378 176.300 -0.007 0.000 1.200 154 D CA -0.167 53.822 54.000 -0.019 0.000 0.915 154 D CB 0.684 41.476 40.800 -0.013 0.000 1.170 154 D HN 0.461 nan 8.370 nan 0.000 0.444 155 Y N 1.145 121.412 120.300 -0.054 0.000 2.114 155 Y HA -0.238 4.504 4.550 0.320 0.000 0.282 155 Y C 2.451 178.323 175.900 -0.047 0.000 1.165 155 Y CA 2.792 60.868 58.100 -0.041 0.000 1.148 155 Y CB -0.723 37.718 38.460 -0.032 0.000 0.972 155 Y HN 0.501 nan 8.280 nan 0.000 0.504 156 A N 0.423 123.198 122.820 -0.075 0.000 1.892 156 A HA -0.220 4.293 4.320 0.322 0.000 0.218 156 A C 2.327 179.767 177.584 -0.241 0.000 1.188 156 A CA 2.340 54.285 52.037 -0.154 0.000 0.631 156 A CB -1.162 17.815 19.000 -0.038 0.000 0.822 156 A HN 0.593 nan 8.150 nan 0.000 0.447 157 I N -1.431 118.987 120.570 -0.253 0.000 2.233 157 I HA -0.223 4.140 4.170 0.322 0.000 0.243 157 I C 2.632 178.422 176.117 -0.545 0.000 1.093 157 I CA 1.034 62.089 61.300 -0.409 0.000 1.380 157 I CB -0.506 37.217 38.000 -0.462 0.000 1.067 157 I HN 0.499 nan 8.210 nan 0.000 0.413 158 c N 1.021 119.391 118.600 -0.383 0.000 2.422 158 c HA -0.113 4.650 4.570 0.322 0.000 0.279 158 c C 3.073 177.146 174.090 -0.027 0.000 1.305 158 c CA 1.594 57.830 56.329 -0.155 0.000 1.757 158 c CB -1.092 41.414 42.510 -0.007 0.000 1.962 158 c HN 0.641 nan 8.230 nan 0.000 0.499 159 S N 0.276 115.819 115.700 -0.261 0.000 2.575 159 S HA 0.106 4.769 4.470 0.322 0.000 0.215 159 S C 0.654 175.182 174.600 -0.120 0.000 0.966 159 S CA 0.478 58.529 58.200 -0.248 0.000 0.911 159 S CB -0.547 62.216 63.200 -0.729 0.000 0.780 159 S HN 0.765 nan 8.310 nan 0.000 0.514 160 S N 1.883 117.534 115.700 -0.083 0.000 2.600 160 S HA 0.288 4.951 4.470 0.322 0.000 0.265 160 S C 1.400 176.051 174.600 0.086 0.000 1.325 160 S CA -0.023 58.175 58.200 -0.003 0.000 1.002 160 S CB 1.102 64.300 63.200 -0.003 0.000 0.921 160 S HN 0.518 nan 8.310 nan 0.000 0.554 161 S N 1.625 117.362 115.700 0.061 0.000 2.383 161 S HA -0.123 4.540 4.470 0.322 0.000 0.227 161 S C 1.803 176.425 174.600 0.037 0.000 1.026 161 S CA 1.173 59.400 58.200 0.046 0.000 0.981 161 S CB -1.268 61.944 63.200 0.021 0.000 0.818 161 S HN 0.715 nan 8.310 nan 0.000 0.472 162 S N 0.753 116.489 115.700 0.060 0.000 2.419 162 S HA 0.066 4.729 4.470 0.322 0.000 0.233 162 S C 0.957 175.458 174.600 -0.164 0.000 1.016 162 S CA 1.092 59.267 58.200 -0.041 0.000 0.974 162 S CB -0.379 62.806 63.200 -0.025 0.000 0.786 162 S HN 0.657 nan 8.310 nan 0.000 0.492 163 Y N -1.175 119.075 120.300 -0.083 0.000 3.255 163 Y HA 0.232 4.974 4.550 0.320 0.000 0.254 163 Y C 1.445 177.252 175.900 -0.155 0.000 0.887 163 Y CA -0.274 57.758 58.100 -0.113 0.000 1.161 163 Y CB -0.475 37.986 38.460 0.002 0.000 1.152 163 Y HN 0.104 nan 8.280 nan 0.000 0.513 164 W N 0.326 121.745 121.300 0.199 0.000 3.278 164 W HA 0.348 5.201 4.660 0.323 0.000 0.308 164 W C 1.238 177.802 176.519 0.076 0.000 1.253 164 W CA 0.684 58.105 57.345 0.126 0.000 1.759 164 W CB -0.112 29.441 29.460 0.155 0.000 1.093 164 W HN 0.669 nan 8.180 nan 0.000 0.648 165 G N 1.410 110.351 108.800 0.236 0.000 2.614 165 G HA2 -0.480 3.673 3.960 0.322 0.000 0.303 165 G HA3 -0.480 3.673 3.960 0.322 0.000 0.303 165 G C 1.223 176.198 174.900 0.126 0.000 1.270 165 G CA 1.372 46.551 45.100 0.132 0.000 0.988 165 G HN 0.448 nan 8.290 nan 0.000 0.551 166 S N -1.049 114.715 115.700 0.107 0.000 2.555 166 S HA 0.053 4.716 4.470 0.322 0.000 0.230 166 S C 2.100 176.767 174.600 0.112 0.000 0.978 166 S CA 2.015 60.271 58.200 0.094 0.000 0.934 166 S CB -0.316 62.923 63.200 0.065 0.000 0.766 166 S HN 0.937 nan 8.310 nan 0.000 0.533 167 T N 2.518 117.170 114.554 0.164 0.000 2.746 167 T HA 0.012 4.555 4.350 0.322 0.000 0.267 167 T C 0.948 175.723 174.700 0.126 0.000 1.039 167 T CA 1.188 63.376 62.100 0.146 0.000 1.142 167 T CB -0.663 68.391 68.868 0.311 0.000 0.866 167 T HN 0.621 nan 8.240 nan 0.000 0.444 168 V N 0.220 120.234 119.914 0.166 0.000 2.732 168 V HA 0.556 4.869 4.120 0.322 0.000 0.297 168 V C -0.177 176.038 176.094 0.203 0.000 1.060 168 V CA -1.004 61.373 62.300 0.128 0.000 1.038 168 V CB 0.919 32.784 31.823 0.071 0.000 1.003 168 V HN -0.017 nan 8.190 nan 0.000 0.481 169 K N 2.519 123.022 120.400 0.172 0.000 2.352 169 K HA 0.405 4.918 4.320 0.322 0.000 0.240 169 K C 0.751 177.385 176.600 0.056 0.000 1.017 169 K CA -0.813 55.554 56.287 0.133 0.000 0.851 169 K CB 1.317 33.804 32.500 -0.022 0.000 1.261 169 K HN 0.727 nan 8.250 nan 0.000 0.451 170 N N 0.563 119.126 118.700 -0.229 0.000 2.453 170 N HA -0.122 4.811 4.740 0.322 0.000 0.183 170 N C 0.565 175.963 175.510 -0.187 0.000 1.041 170 N CA 0.804 53.634 53.050 -0.367 0.000 0.900 170 N CB 0.328 38.494 38.487 -0.534 0.000 0.961 170 N HN 0.511 nan 8.380 nan 0.000 0.443 171 S N -0.546 115.059 115.700 -0.159 0.000 2.650 171 S HA 0.153 4.816 4.470 0.322 0.000 0.219 171 S C 0.652 175.245 174.600 -0.011 0.000 0.960 171 S CA -0.056 58.065 58.200 -0.131 0.000 0.925 171 S CB 0.002 63.074 63.200 -0.214 0.000 0.775 171 S HN 0.153 nan 8.310 nan 0.000 0.525 172 M N 0.958 120.558 119.600 -0.001 0.000 2.662 172 M HA 0.553 5.226 4.480 0.322 0.000 0.310 172 M C -1.403 174.927 176.300 0.049 0.000 1.204 172 M CA -0.826 54.492 55.300 0.030 0.000 0.891 172 M CB 2.538 35.135 32.600 -0.006 0.000 1.732 172 M HN -0.141 nan 8.290 nan 0.000 0.467 173 V N 0.752 120.713 119.914 0.077 0.000 2.448 173 V HA 0.416 4.729 4.120 0.322 0.000 0.295 173 V C -0.740 175.443 176.094 0.148 0.000 1.025 173 V CA -0.869 61.482 62.300 0.084 0.000 0.859 173 V CB 1.502 33.347 31.823 0.037 0.000 0.988 173 V HN 0.961 nan 8.190 nan 0.000 0.431 174 c N 3.813 122.471 118.600 0.096 0.000 2.365 174 c HA 0.946 5.709 4.570 0.322 0.000 0.351 174 c C 0.587 174.768 174.090 0.151 0.000 1.240 174 c CA -0.470 55.938 56.329 0.131 0.000 2.062 174 c CB 0.458 43.034 42.510 0.109 0.000 2.387 174 c HN 1.066 nan 8.230 nan 0.000 0.537 175 A N 2.125 125.094 122.820 0.249 0.000 2.520 175 A HA 0.893 5.406 4.320 0.322 0.000 0.298 175 A C 0.121 177.808 177.584 0.172 0.000 1.051 175 A CA 0.487 52.611 52.037 0.144 0.000 0.690 175 A CB 0.897 19.909 19.000 0.019 0.000 1.281 175 A HN 2.418 nan 8.150 nan 0.000 0.402 176 G N 1.108 109.959 108.800 0.085 0.000 2.603 176 G HA2 0.407 4.560 3.960 0.322 0.000 0.245 176 G HA3 0.407 4.560 3.960 0.322 0.000 0.245 176 G C 1.476 176.442 174.900 0.110 0.000 1.195 176 G CA 1.414 46.562 45.100 0.080 0.000 0.953 176 G HN 2.849 nan 8.290 nan 0.000 0.566 177 G N -0.024 108.842 108.800 0.110 0.000 2.147 177 G HA2 -0.035 4.118 3.960 0.322 0.000 0.244 177 G HA3 -0.035 4.118 3.960 0.322 0.000 0.244 177 G C 0.809 175.730 174.900 0.035 0.000 1.005 177 G CA 1.527 46.678 45.100 0.085 0.000 0.713 177 G HN 2.238 nan 8.290 nan 0.000 0.515 178 D N -0.305 120.116 120.400 0.034 0.000 2.355 178 D HA 0.300 5.133 4.640 0.322 0.000 0.218 178 D C 1.919 178.220 176.300 0.002 0.000 1.004 178 D CA 0.909 54.919 54.000 0.017 0.000 0.880 178 D CB -0.668 40.146 40.800 0.024 0.000 0.911 178 D HN 1.598 nan 8.370 nan 0.000 0.528 179 G N -0.691 108.108 108.800 -0.001 0.000 2.179 179 G HA2 -0.308 3.845 3.960 0.322 0.000 0.260 179 G HA3 -0.308 3.845 3.960 0.322 0.000 0.260 179 G C 0.902 175.806 174.900 0.007 0.000 0.977 179 G CA 0.490 45.585 45.100 -0.009 0.000 0.641 179 G HN 0.398 nan 8.290 nan 0.000 0.533 180 V N -0.293 119.633 119.914 0.020 0.000 3.090 180 V HA 0.358 4.671 4.120 0.322 0.000 0.237 180 V C 1.303 177.421 176.094 0.040 0.000 1.209 180 V CA 1.364 63.681 62.300 0.028 0.000 1.209 180 V CB 0.242 32.084 31.823 0.032 0.000 0.971 180 V HN 0.375 nan 8.190 nan 0.000 0.477 181 R N 0.671 121.200 120.500 0.048 0.000 2.670 181 R HA 0.743 5.276 4.340 0.322 0.000 0.289 181 R C -0.781 175.559 176.300 0.066 0.000 0.965 181 R CA 0.096 56.232 56.100 0.061 0.000 0.899 181 R CB 2.115 32.459 30.300 0.073 0.000 1.173 181 R HN 0.466 nan 8.270 nan 0.000 0.456 182 S N -0.271 115.472 115.700 0.072 0.000 2.627 182 S HA 0.494 5.158 4.470 0.322 0.000 0.268 182 S C -0.233 174.412 174.600 0.076 0.000 1.130 182 S CA -0.914 57.334 58.200 0.079 0.000 0.819 182 S CB 0.995 64.235 63.200 0.066 0.000 1.100 182 S HN 0.714 nan 8.310 nan 0.000 0.465 183 G N -0.617 108.223 108.800 0.067 0.000 2.667 183 G HA2 0.525 4.678 3.960 0.322 0.000 0.250 183 G HA3 0.525 4.678 3.960 0.322 0.000 0.250 183 G C -0.110 174.815 174.900 0.042 0.000 1.212 183 G CA 0.043 45.167 45.100 0.041 0.000 0.874 183 G HN 1.257 nan 8.290 nan 0.000 0.561 184 c N -1.319 117.315 118.600 0.057 0.000 3.314 184 c HA 0.521 5.284 4.570 0.322 0.000 0.344 184 c C -0.674 173.475 174.090 0.098 0.000 1.461 184 c CA -0.733 55.640 56.329 0.073 0.000 1.249 184 c CB 1.010 43.563 42.510 0.073 0.000 1.632 184 c HN 0.824 nan 8.230 nan 0.000 0.452 185 Q N 0.790 120.655 119.800 0.109 0.000 2.315 185 Q HA 0.417 4.951 4.340 0.322 0.000 0.289 185 Q C 1.033 177.140 176.000 0.178 0.000 1.044 185 Q CA 2.137 58.023 55.803 0.138 0.000 0.920 185 Q CB 0.216 29.029 28.738 0.125 0.000 1.214 185 Q HN 1.545 nan 8.270 nan 0.000 0.392 186 G N 2.320 111.251 108.800 0.219 0.000 2.213 186 G HA2 -0.237 3.916 3.960 0.322 0.000 0.236 186 G HA3 -0.237 3.916 3.960 0.322 0.000 0.236 186 G C 0.493 175.609 174.900 0.360 0.000 0.991 186 G CA 0.170 45.461 45.100 0.319 0.000 0.629 186 G HN 0.633 nan 8.290 nan 0.000 0.517 187 D N 0.959 121.496 120.400 0.228 0.000 2.333 187 D HA 0.179 5.012 4.640 0.322 0.000 0.208 187 D C 1.411 177.793 176.300 0.137 0.000 0.984 187 D CA 0.733 54.844 54.000 0.184 0.000 0.873 187 D CB 0.051 40.918 40.800 0.111 0.000 0.935 187 D HN 0.362 nan 8.370 nan 0.000 0.521 188 S N -0.399 115.377 115.700 0.127 0.000 2.573 188 S HA 0.249 4.912 4.470 0.322 0.000 0.297 188 S C 1.580 176.166 174.600 -0.024 0.000 1.280 188 S CA 0.898 59.142 58.200 0.073 0.000 1.061 188 S CB 0.801 64.109 63.200 0.179 0.000 0.812 188 S HN 0.489 nan 8.310 nan 0.000 0.500 189 G N 2.191 110.947 108.800 -0.073 0.000 2.284 189 G HA2 -0.200 3.953 3.960 0.322 0.000 0.247 189 G HA3 -0.200 3.953 3.960 0.322 0.000 0.247 189 G C 0.458 175.354 174.900 -0.006 0.000 1.012 189 G CA 0.047 45.090 45.100 -0.094 0.000 0.618 189 G HN 1.140 nan 8.290 nan 0.000 0.521 190 G N 0.945 109.774 108.800 0.048 0.000 2.621 190 G HA2 0.606 4.759 3.960 0.322 0.000 0.271 190 G HA3 0.606 4.759 3.960 0.322 0.000 0.271 190 G C -1.972 172.939 174.900 0.018 0.000 1.236 190 G CA -0.215 44.920 45.100 0.058 0.000 0.958 190 G HN 0.383 nan 8.290 nan 0.000 0.512 191 P HA 0.301 nan 4.420 nan 0.000 0.281 191 P C -1.019 176.046 177.300 -0.391 0.000 1.249 191 P CA -0.571 62.350 63.100 -0.299 0.000 0.810 191 P CB 1.864 33.196 31.700 -0.614 0.000 1.008 192 L N 3.791 124.751 121.223 -0.439 0.000 2.298 192 L HA 0.377 4.910 4.340 0.322 0.000 0.284 192 L C -0.314 176.324 176.870 -0.388 0.000 1.013 192 L CA -0.376 54.137 54.840 -0.546 0.000 0.824 192 L CB 0.267 41.747 42.059 -0.965 0.000 1.221 192 L HN 0.352 nan 8.230 nan 0.000 0.418 193 H N 4.444 123.442 119.070 -0.120 0.000 2.519 193 H HA 0.431 5.176 4.556 0.315 0.000 0.316 193 H C -0.900 174.602 175.328 0.290 0.000 1.065 193 H CA -0.540 55.563 56.048 0.092 0.000 1.264 193 H CB 1.194 30.898 29.762 -0.097 0.000 1.413 193 H HN 0.589 nan 8.280 nan 0.000 0.465 194 c N 4.108 122.995 118.600 0.479 0.000 2.441 194 c HA 0.187 4.950 4.570 0.322 0.000 0.318 194 c C 0.230 174.449 174.090 0.216 0.000 1.222 194 c CA -0.951 55.525 56.329 0.245 0.000 1.474 194 c CB 1.225 43.596 42.510 -0.232 0.000 2.125 194 c HN 0.601 nan 8.230 nan 0.000 0.479 195 L N 3.770 124.985 121.223 -0.013 0.000 2.361 195 L HA 0.532 5.065 4.340 0.322 0.000 0.278 195 L C -0.308 176.495 176.870 -0.112 0.000 1.113 195 L CA 0.627 55.297 54.840 -0.283 0.000 0.849 195 L CB 0.595 42.399 42.059 -0.426 0.000 1.155 195 L HN 0.577 nan 8.230 nan 0.000 0.452 196 V N 5.351 125.238 119.914 -0.046 0.000 2.525 196 V HA 0.341 4.654 4.120 0.322 0.000 0.299 196 V C 0.246 176.336 176.094 -0.008 0.000 1.034 196 V CA -1.006 61.291 62.300 -0.004 0.000 0.863 196 V CB 1.454 33.325 31.823 0.080 0.000 0.999 196 V HN 0.868 nan 8.190 nan 0.000 0.423 197 N N 3.960 122.648 118.700 -0.019 0.000 2.714 197 N HA -0.238 4.695 4.740 0.322 0.000 0.252 197 N C 1.110 176.602 175.510 -0.029 0.000 1.014 197 N CA 0.680 53.719 53.050 -0.018 0.000 0.735 197 N CB -0.666 37.819 38.487 -0.002 0.000 0.924 197 N HN 1.428 nan 8.380 nan 0.000 0.540 198 G N -0.785 107.981 108.800 -0.057 0.000 2.205 198 G HA2 -0.378 3.775 3.960 0.322 0.000 0.261 198 G HA3 -0.378 3.775 3.960 0.322 0.000 0.261 198 G C -0.162 174.683 174.900 -0.092 0.000 0.980 198 G CA 0.692 45.749 45.100 -0.071 0.000 0.632 198 G HN 0.615 nan 8.290 nan 0.000 0.533 199 Q N -0.462 119.291 119.800 -0.078 0.000 2.353 199 Q HA 0.619 5.152 4.340 0.322 0.000 0.268 199 Q C -0.850 175.134 176.000 -0.026 0.000 1.045 199 Q CA -1.054 54.729 55.803 -0.034 0.000 0.811 199 Q CB 1.254 30.009 28.738 0.030 0.000 1.305 199 Q HN 0.199 nan 8.270 nan 0.000 0.447 200 Y N 0.880 121.262 120.300 0.137 0.000 2.411 200 Y HA 0.437 5.185 4.550 0.330 0.000 0.333 200 Y C 0.342 176.374 175.900 0.220 0.000 1.186 200 Y CA 0.452 58.685 58.100 0.222 0.000 1.381 200 Y CB 1.361 39.999 38.460 0.296 0.000 1.273 200 Y HN 0.654 nan 8.280 nan 0.000 0.546 201 A N 1.952 125.043 122.820 0.452 0.000 2.469 201 A HA 0.708 5.221 4.320 0.322 0.000 0.299 201 A C -1.468 176.325 177.584 0.348 0.000 1.098 201 A CA -0.840 51.387 52.037 0.317 0.000 0.737 201 A CB 1.022 20.114 19.000 0.153 0.000 1.312 201 A HN 0.446 nan 8.150 nan 0.000 0.414 202 V N 3.310 123.323 119.914 0.166 0.000 2.356 202 V HA 0.137 4.451 4.120 0.322 0.000 0.258 202 V C 0.906 176.993 176.094 -0.013 0.000 1.065 202 V CA 0.099 62.434 62.300 0.058 0.000 0.935 202 V CB -0.609 31.219 31.823 0.009 0.000 1.061 202 V HN 0.995 nan 8.190 nan 0.000 0.484 203 H N 3.132 122.171 119.070 -0.052 0.000 2.525 203 H HA 0.214 4.962 4.556 0.319 0.000 0.275 203 H C 1.159 176.439 175.328 -0.080 0.000 0.984 203 H CA 0.758 56.774 56.048 -0.054 0.000 1.264 203 H CB 1.200 30.921 29.762 -0.069 0.000 1.432 203 H HN 0.679 nan 8.280 nan 0.000 0.549 204 G N 0.445 109.212 108.800 -0.055 0.000 2.563 204 G HA2 0.446 4.599 3.960 0.322 0.000 0.302 204 G HA3 0.446 4.599 3.960 0.322 0.000 0.302 204 G C -1.276 173.654 174.900 0.051 0.000 1.301 204 G CA -0.361 44.719 45.100 -0.034 0.000 0.965 204 G HN -0.019 nan 8.290 nan 0.000 0.480 205 V N 1.455 121.458 119.914 0.149 0.000 2.334 205 V HA 0.304 4.617 4.120 0.322 0.000 0.281 205 V C 0.481 176.682 176.094 0.178 0.000 1.016 205 V CA -0.653 61.715 62.300 0.112 0.000 0.832 205 V CB 1.153 32.978 31.823 0.003 0.000 0.999 205 V HN 0.813 nan 8.190 nan 0.000 0.439 206 T N 3.582 118.265 114.554 0.216 0.000 2.866 206 T HA 0.037 4.580 4.350 0.322 0.000 0.293 206 T C 1.048 175.682 174.700 -0.110 0.000 1.005 206 T CA 0.937 62.996 62.100 -0.067 0.000 1.162 206 T CB 0.900 69.749 68.868 -0.032 0.000 0.968 206 T HN 0.825 nan 8.240 nan 0.000 0.530 207 S N 2.424 117.979 115.700 -0.242 0.000 2.979 207 S HA 0.466 5.130 4.470 0.322 0.000 0.243 207 S C -0.148 174.527 174.600 0.126 0.000 1.036 207 S CA -0.395 57.823 58.200 0.030 0.000 0.846 207 S CB 0.231 63.455 63.200 0.039 0.000 0.806 207 S HN 0.688 nan 8.310 nan 0.000 0.568 208 F N 1.029 120.850 119.950 -0.216 0.000 2.686 208 F HA 0.794 5.513 4.527 0.319 0.000 0.311 208 F C -0.911 174.807 175.800 -0.137 0.000 1.128 208 F CA -1.145 56.750 58.000 -0.175 0.000 0.946 208 F CB 1.335 40.225 39.000 -0.183 0.000 1.336 208 F HN 0.083 nan 8.300 nan 0.000 0.457 209 V N -1.477 118.604 119.914 0.278 0.000 3.156 209 V HA 0.757 5.070 4.120 0.322 0.000 0.311 209 V C -0.062 176.398 176.094 0.610 0.000 1.208 209 V CA -0.740 61.778 62.300 0.363 0.000 1.063 209 V CB 0.907 32.837 31.823 0.178 0.000 1.098 209 V HN 1.190 nan 8.190 nan 0.000 0.452 210 S N 0.003 116.004 115.700 0.501 0.000 2.568 210 S HA 0.153 4.816 4.470 0.322 0.000 0.282 210 S C 1.296 176.004 174.600 0.180 0.000 1.338 210 S CA 0.512 58.883 58.200 0.285 0.000 1.045 210 S CB 0.528 63.705 63.200 -0.038 0.000 0.873 210 S HN 1.077 nan 8.310 nan 0.000 0.516 211 R N 3.775 124.353 120.500 0.130 0.000 2.237 211 R HA 0.060 4.593 4.340 0.322 0.000 0.219 211 R C 1.557 177.878 176.300 0.035 0.000 1.080 211 R CA 1.336 57.479 56.100 0.072 0.000 0.995 211 R CB -0.470 29.860 30.300 0.049 0.000 0.875 211 R HN 0.676 nan 8.270 nan 0.000 0.462 212 L N 0.242 121.471 121.223 0.010 0.000 2.376 212 L HA 0.214 4.747 4.340 0.322 0.000 0.219 212 L C 0.871 177.741 176.870 -0.000 0.000 1.133 212 L CA 0.618 55.450 54.840 -0.012 0.000 0.816 212 L CB -0.226 41.804 42.059 -0.050 0.000 0.933 212 L HN 0.574 nan 8.230 nan 0.000 0.449 213 G N -3.025 105.787 108.800 0.020 0.000 2.350 213 G HA2 0.032 4.185 3.960 0.322 0.000 0.304 213 G HA3 0.032 4.185 3.960 0.322 0.000 0.304 213 G C -0.223 174.705 174.900 0.047 0.000 1.421 213 G CA -0.440 44.677 45.100 0.029 0.000 0.934 213 G HN -0.184 nan 8.290 nan 0.000 0.632 214 c N 0.162 118.793 118.600 0.052 0.000 2.508 214 c HA 0.091 4.854 4.570 0.322 0.000 0.280 214 c C 1.512 175.635 174.090 0.054 0.000 1.262 214 c CA 1.032 57.399 56.329 0.063 0.000 1.706 214 c CB -0.842 41.704 42.510 0.060 0.000 2.078 214 c HN 0.789 nan 8.230 nan 0.000 0.480 215 N N 1.345 120.067 118.700 0.037 0.000 2.719 215 N HA 0.279 5.212 4.740 0.322 0.000 0.243 215 N C -1.242 174.270 175.510 0.003 0.000 1.104 215 N CA 0.314 53.381 53.050 0.028 0.000 0.981 215 N CB 0.533 39.038 38.487 0.029 0.000 1.290 215 N HN 0.248 nan 8.380 nan 0.000 0.513 216 V N 1.474 121.380 119.914 -0.013 0.000 2.487 216 V HA 0.275 4.588 4.120 0.322 0.000 0.298 216 V C 0.331 176.371 176.094 -0.091 0.000 1.028 216 V CA -0.736 61.528 62.300 -0.060 0.000 0.860 216 V CB 1.782 33.551 31.823 -0.091 0.000 0.991 216 V HN 0.505 nan 8.190 nan 0.000 0.427 217 T N 5.248 119.740 114.554 -0.103 0.000 2.902 217 T HA 0.236 4.779 4.350 0.322 0.000 0.301 217 T C 0.937 175.494 174.700 -0.238 0.000 1.012 217 T CA 0.085 62.108 62.100 -0.128 0.000 1.151 217 T CB 0.009 68.811 68.868 -0.110 0.000 0.946 217 T HN 0.762 nan 8.240 nan 0.000 0.542 218 R N -0.129 120.191 120.500 -0.299 0.000 3.951 218 R HA -0.147 4.387 4.340 0.322 0.000 0.352 218 R C -0.410 175.604 176.300 -0.478 0.000 1.178 218 R CA 0.771 56.493 56.100 -0.630 0.000 0.949 218 R CB -1.027 28.716 30.300 -0.929 0.000 1.452 218 R HN 0.314 nan 8.270 nan 0.000 0.540 219 K N 0.524 120.752 120.400 -0.287 0.000 2.682 219 K HA 0.251 4.764 4.320 0.322 0.000 0.189 219 K C -2.398 174.281 176.600 0.133 0.000 1.062 219 K CA -2.038 54.050 56.287 -0.332 0.000 0.997 219 K CB 0.999 33.237 32.500 -0.435 0.000 1.405 219 K HN -0.024 nan 8.250 nan 0.000 0.588 220 P HA -0.008 nan 4.420 nan 0.000 0.270 220 P C -0.430 177.088 177.300 0.363 0.000 1.223 220 P CA -0.198 63.105 63.100 0.337 0.000 0.785 220 P CB 0.517 32.415 31.700 0.330 0.000 0.923 221 T N 0.926 115.573 114.554 0.155 0.000 2.940 221 T HA 0.185 4.728 4.350 0.322 0.000 0.309 221 T C 0.329 174.812 174.700 -0.361 0.000 1.056 221 T CA -0.010 62.017 62.100 -0.121 0.000 1.137 221 T CB -0.008 68.753 68.868 -0.178 0.000 0.976 221 T HN 0.117 nan 8.240 nan 0.000 0.547 222 V N 3.956 123.355 119.914 -0.860 0.000 2.513 222 V HA 0.623 4.936 4.120 0.322 0.000 0.299 222 V C -0.611 174.863 176.094 -1.033 0.000 1.035 222 V CA -0.823 60.882 62.300 -0.991 0.000 0.889 222 V CB 1.100 31.823 31.823 -1.834 0.000 0.988 222 V HN 0.762 nan 8.190 nan 0.000 0.440 223 F N 0.373 120.117 119.950 -0.343 0.000 2.551 223 F HA 0.483 5.195 4.527 0.308 0.000 0.316 223 F C 0.712 176.434 175.800 -0.130 0.000 1.089 223 F CA -0.821 57.066 58.000 -0.190 0.000 0.915 223 F CB 1.879 40.806 39.000 -0.120 0.000 1.186 223 F HN 0.323 nan 8.300 nan 0.000 0.456 224 T N 1.937 116.542 114.554 0.085 0.000 2.902 224 T HA 0.060 4.603 4.350 0.322 0.000 0.301 224 T C 0.257 175.038 174.700 0.135 0.000 1.012 224 T CA -0.215 61.924 62.100 0.065 0.000 1.151 224 T CB 0.155 68.988 68.868 -0.059 0.000 0.946 224 T HN 0.470 nan 8.240 nan 0.000 0.542 225 R N 3.770 124.373 120.500 0.173 0.000 2.291 225 R HA 0.186 4.720 4.340 0.322 0.000 0.333 225 R C 1.041 177.483 176.300 0.236 0.000 1.082 225 R CA -0.294 55.897 56.100 0.152 0.000 0.948 225 R CB -0.109 30.239 30.300 0.080 0.000 1.009 225 R HN 0.530 nan 8.270 nan 0.000 0.460 226 V N 3.060 123.074 119.914 0.167 0.000 2.324 226 V HA -0.304 4.009 4.120 0.322 0.000 0.250 226 V C 2.169 178.354 176.094 0.151 0.000 1.060 226 V CA 2.373 64.779 62.300 0.177 0.000 1.042 226 V CB -0.468 31.389 31.823 0.057 0.000 0.650 226 V HN 0.939 nan 8.190 nan 0.000 0.450 227 S N 0.628 116.354 115.700 0.044 0.000 2.547 227 S HA 0.011 4.675 4.470 0.322 0.000 0.235 227 S C 1.784 176.365 174.600 -0.033 0.000 0.980 227 S CA 0.986 59.183 58.200 -0.006 0.000 0.941 227 S CB -0.280 62.900 63.200 -0.033 0.000 0.763 227 S HN 0.585 nan 8.310 nan 0.000 0.532 228 A N -0.173 122.599 122.820 -0.081 0.000 2.169 228 A HA 0.346 4.859 4.320 0.322 0.000 0.212 228 A C 1.115 178.380 177.584 -0.532 0.000 1.153 228 A CA 0.215 52.042 52.037 -0.350 0.000 0.756 228 A CB -0.428 18.247 19.000 -0.543 0.000 0.813 228 A HN 0.659 nan 8.150 nan 0.000 0.471 229 Y N -1.122 119.242 120.300 0.107 0.000 2.557 229 Y HA 0.235 4.982 4.550 0.329 0.000 0.247 229 Y C 1.564 177.609 175.900 0.241 0.000 1.164 229 Y CA -0.801 57.437 58.100 0.231 0.000 1.218 229 Y CB 0.397 39.016 38.460 0.264 0.000 1.210 229 Y HN 0.121 nan 8.280 nan 0.000 0.529 230 I N 0.170 120.859 120.570 0.199 0.000 2.151 230 I HA -0.322 4.041 4.170 0.322 0.000 0.243 230 I C 2.419 178.598 176.117 0.103 0.000 1.080 230 I CA 2.060 63.432 61.300 0.121 0.000 1.339 230 I CB -1.428 36.601 38.000 0.048 0.000 1.039 230 I HN 0.273 nan 8.210 nan 0.000 0.409 231 S N -0.368 115.400 115.700 0.113 0.000 2.387 231 S HA -0.227 4.436 4.470 0.322 0.000 0.226 231 S C 1.861 176.526 174.600 0.109 0.000 1.026 231 S CA 0.656 58.904 58.200 0.081 0.000 0.972 231 S CB -1.124 62.117 63.200 0.069 0.000 0.814 231 S HN 0.578 nan 8.310 nan 0.000 0.477 232 W N 2.584 123.928 121.300 0.073 0.000 2.317 232 W HA -0.105 4.742 4.660 0.312 0.000 0.318 232 W C 1.777 178.298 176.519 0.005 0.000 1.227 232 W CA 1.455 58.848 57.345 0.080 0.000 1.269 232 W CB -0.651 28.957 29.460 0.248 0.000 1.155 232 W HN 0.247 nan 8.180 nan 0.000 0.484 233 I N 0.781 121.299 120.570 -0.086 0.000 2.118 233 I HA -0.424 3.939 4.170 0.322 0.000 0.241 233 I C 2.192 178.042 176.117 -0.446 0.000 1.070 233 I CA 2.312 63.386 61.300 -0.378 0.000 1.327 233 I CB -0.997 36.961 38.000 -0.071 0.000 1.034 233 I HN 0.132 nan 8.210 nan 0.000 0.405 234 N N 0.554 119.103 118.700 -0.251 0.000 2.120 234 N HA -0.186 4.747 4.740 0.322 0.000 0.188 234 N C 1.568 176.913 175.510 -0.276 0.000 1.024 234 N CA 1.447 54.355 53.050 -0.236 0.000 0.852 234 N CB -0.268 38.144 38.487 -0.125 0.000 1.003 234 N HN 0.412 nan 8.380 nan 0.000 0.424 235 N N 0.208 118.750 118.700 -0.264 0.000 2.084 235 N HA -0.120 4.813 4.740 0.322 0.000 0.190 235 N C 1.697 177.001 175.510 -0.343 0.000 1.030 235 N CA 0.834 53.738 53.050 -0.243 0.000 0.849 235 N CB 0.043 38.427 38.487 -0.172 0.000 1.012 235 N HN -0.019 nan 8.380 nan 0.000 0.423 236 V N 1.569 121.141 119.914 -0.569 0.000 2.295 236 V HA -0.211 4.102 4.120 0.322 0.000 0.246 236 V C 2.068 177.811 176.094 -0.584 0.000 1.049 236 V CA 1.496 63.429 62.300 -0.611 0.000 1.024 236 V CB -0.437 30.818 31.823 -0.946 0.000 0.648 236 V HN 0.309 nan 8.190 nan 0.000 0.447 237 I N 0.380 120.500 120.570 -0.750 0.000 2.315 237 I HA -0.184 4.179 4.170 0.322 0.000 0.248 237 I C 2.589 178.510 176.117 -0.327 0.000 1.117 237 I CA 1.371 62.182 61.300 -0.815 0.000 1.404 237 I CB -0.536 36.919 38.000 -0.908 0.000 1.071 237 I HN 0.279 nan 8.210 nan 0.000 0.419 238 A N 0.485 123.151 122.820 -0.256 0.000 2.015 238 A HA -0.161 4.352 4.320 0.322 0.000 0.219 238 A C 2.379 179.915 177.584 -0.080 0.000 1.163 238 A CA 1.891 53.850 52.037 -0.131 0.000 0.646 238 A CB -0.523 18.407 19.000 -0.117 0.000 0.806 238 A HN 0.522 nan 8.150 nan 0.000 0.448 239 S N -1.035 114.607 115.700 -0.096 0.000 2.517 239 S HA 0.138 4.801 4.470 0.322 0.000 0.214 239 S C 0.667 175.276 174.600 0.016 0.000 0.991 239 S CA -0.428 57.747 58.200 -0.041 0.000 0.906 239 S CB -0.076 63.091 63.200 -0.054 0.000 0.789 239 S HN 0.505 nan 8.310 nan 0.000 0.513 240 N N 0.000 118.736 118.700 0.060 0.000 1.763 240 N HA 0.000 4.933 4.740 0.322 0.000 0.220 240 N CA 0.000 53.175 53.050 0.208 0.000 0.885 240 N CB 0.000 38.734 38.487 0.411 0.000 1.341 240 N HN 0.000 nan 8.380 nan 0.000 0.667