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 1y67_1_D DATA FIRST_RESID 2 DATA SEQUENCE AYTLPQLPYA YDALEPHIDA RTMEIHHTKH HQTYVDNANK ALEGTEFADL DATA SEQUENCE PVEQLIQQLD RVPADKKGAL RNNAGGHANH SMFWQIMGQG QGQNGANQPS DATA SEQUENCE GELLDAINSA FGSFDAFKQK FEDAAKTRFG SGWAWLVVKD GKLDVVSTAN DATA SEQUENCE QDNPLMGEAI AGVSGTPILG VDVWEHAYYL NYQNRRPDYL AAFWNVVNWD DATA SEQUENCE EVSKRYAAAK LVPR 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.620 177.584 0.061 0.000 1.274 2 A CA 0.000 52.002 52.037 -0.058 0.000 0.836 2 A CB 0.000 18.972 19.000 -0.047 0.000 0.831 3 Y N 1.122 121.432 120.300 0.017 0.000 2.480 3 Y HA 0.496 5.046 4.550 -0.000 0.000 0.338 3 Y C 1.553 177.414 175.900 -0.064 0.000 1.220 3 Y CA 0.431 58.528 58.100 -0.006 0.000 1.430 3 Y CB 0.585 38.972 38.460 -0.120 0.000 1.311 3 Y HN 0.842 nan 8.280 nan 0.000 0.575 4 T N -0.093 114.539 114.554 0.130 0.000 2.916 4 T HA 0.535 4.885 4.350 0.000 0.000 0.292 4 T C -0.930 173.759 174.700 -0.019 0.000 1.055 4 T CA -1.091 61.028 62.100 0.031 0.000 1.009 4 T CB 1.709 70.611 68.868 0.056 0.000 1.118 4 T HN 0.397 nan 8.240 nan 0.000 0.497 5 L N 3.716 124.888 121.223 -0.085 0.000 2.418 5 L HA 0.410 4.750 4.340 0.000 0.000 0.274 5 L C -1.994 174.899 176.870 0.038 0.000 1.135 5 L CA -1.346 53.411 54.840 -0.138 0.000 0.870 5 L CB -0.030 41.875 42.059 -0.256 0.000 1.154 5 L HN 0.538 nan 8.230 nan 0.000 0.462 6 P HA 0.135 nan 4.420 nan 0.000 0.275 6 P C -1.493 175.932 177.300 0.209 0.000 1.228 6 P CA -0.561 62.663 63.100 0.208 0.000 0.786 6 P CB 0.629 32.509 31.700 0.299 0.000 0.927 7 Q N 1.329 121.175 119.800 0.078 0.000 2.373 7 Q HA 0.304 4.644 4.340 0.000 0.000 0.255 7 Q C -0.483 175.385 176.000 -0.221 0.000 0.980 7 Q CA -0.870 54.912 55.803 -0.034 0.000 0.882 7 Q CB 0.183 28.884 28.738 -0.061 0.000 1.249 7 Q HN 0.195 nan 8.270 nan 0.000 0.438 8 L N 3.257 124.173 121.223 -0.512 0.000 2.461 8 L HA 0.117 4.457 4.340 0.000 0.000 0.272 8 L C -1.519 174.969 176.870 -0.637 0.000 1.197 8 L CA -1.702 52.690 54.840 -0.747 0.000 0.836 8 L CB 0.186 41.636 42.059 -1.016 0.000 1.105 8 L HN 0.695 nan 8.230 nan 0.000 0.477 9 P HA 0.005 nan 4.420 nan 0.000 0.239 9 P C -1.533 175.543 177.300 -0.374 0.000 1.184 9 P CA 0.771 63.579 63.100 -0.488 0.000 0.760 9 P CB -0.041 31.478 31.700 -0.301 0.000 0.884 10 Y N -4.218 115.996 120.300 -0.143 0.000 2.713 10 Y HA 0.702 5.252 4.550 -0.000 0.000 0.335 10 Y C -0.445 175.324 175.900 -0.218 0.000 1.222 10 Y CA -2.854 55.166 58.100 -0.133 0.000 1.061 10 Y CB -0.004 38.407 38.460 -0.082 0.000 1.314 10 Y HN -0.200 nan 8.280 nan 0.000 0.453 11 A N 0.202 123.062 122.820 0.068 0.000 2.386 11 A HA 0.327 4.647 4.320 0.000 0.000 0.246 11 A C -0.044 177.547 177.584 0.012 0.000 1.089 11 A CA -0.220 51.777 52.037 -0.066 0.000 0.790 11 A CB -0.256 18.738 19.000 -0.010 0.000 1.042 11 A HN 0.812 nan 8.150 nan 0.000 0.497 12 Y N 0.281 120.622 120.300 0.068 0.000 2.333 12 Y HA -0.148 4.402 4.550 0.000 0.000 0.290 12 Y C 1.853 177.794 175.900 0.068 0.000 1.144 12 Y CA 1.882 60.022 58.100 0.066 0.000 1.228 12 Y CB -0.162 38.322 38.460 0.041 0.000 0.985 12 Y HN 0.759 nan 8.280 nan 0.000 0.542 13 D N -1.320 119.190 120.400 0.183 0.000 2.340 13 D HA 0.137 4.777 4.640 0.000 0.000 0.217 13 D C 1.755 178.088 176.300 0.056 0.000 1.081 13 D CA 0.669 54.735 54.000 0.109 0.000 0.842 13 D CB -0.420 40.430 40.800 0.083 0.000 0.934 13 D HN 0.191 nan 8.370 nan 0.000 0.511 14 A N 0.649 123.491 122.820 0.038 0.000 2.067 14 A HA 0.019 4.339 4.320 0.000 0.000 0.219 14 A C 2.068 179.601 177.584 -0.085 0.000 1.158 14 A CA 0.614 52.630 52.037 -0.035 0.000 0.661 14 A CB -0.500 18.464 19.000 -0.060 0.000 0.801 14 A HN 0.336 nan 8.150 nan 0.000 0.452 15 L N -0.227 120.954 121.223 -0.069 0.000 2.667 15 L HA 0.151 4.491 4.340 0.000 0.000 0.232 15 L C 0.132 177.048 176.870 0.077 0.000 1.138 15 L CA -0.364 54.470 54.840 -0.011 0.000 0.921 15 L CB -0.161 41.879 42.059 -0.031 0.000 1.180 15 L HN 0.253 nan 8.230 nan 0.000 0.487 16 E N 2.277 122.488 120.200 0.019 0.000 2.398 16 E HA 0.049 4.399 4.350 0.000 0.000 0.263 16 E C -1.460 175.019 176.600 -0.201 0.000 1.046 16 E CA -1.075 55.298 56.400 -0.045 0.000 0.908 16 E CB 0.934 30.621 29.700 -0.022 0.000 0.963 16 E HN 0.016 nan 8.360 nan 0.000 0.431 17 P HA 0.030 nan 4.420 nan 0.000 0.257 17 P C 0.545 177.756 177.300 -0.149 0.000 1.281 17 P CA 0.467 63.433 63.100 -0.224 0.000 0.826 17 P CB 0.236 31.820 31.700 -0.195 0.000 1.237 18 H N 0.479 119.632 119.070 0.138 0.000 2.357 18 H HA 0.119 4.675 4.556 -0.000 0.000 0.301 18 H C 1.032 176.569 175.328 0.349 0.000 1.082 18 H CA 0.878 57.066 56.048 0.234 0.000 1.342 18 H CB 0.067 29.918 29.762 0.148 0.000 1.389 18 H HN 0.225 nan 8.280 nan 0.000 0.511 19 I N 3.082 123.864 120.570 0.354 0.000 2.466 19 I HA 0.059 4.229 4.170 0.000 0.000 0.289 19 I C -0.347 175.894 176.117 0.206 0.000 1.026 19 I CA -1.045 60.468 61.300 0.355 0.000 1.078 19 I CB 2.312 40.564 38.000 0.421 0.000 1.249 19 I HN 0.067 nan 8.210 nan 0.000 0.429 20 D N 5.641 126.135 120.400 0.156 0.000 2.372 20 D HA 0.101 4.741 4.640 0.000 0.000 0.243 20 D C 0.945 177.317 176.300 0.120 0.000 1.121 20 D CA -0.371 53.682 54.000 0.088 0.000 0.898 20 D CB 1.916 42.734 40.800 0.030 0.000 1.202 20 D HN 0.612 nan 8.370 nan 0.000 0.428 21 A N 2.952 125.829 122.820 0.095 0.000 1.940 21 A HA -0.250 4.070 4.320 0.000 0.000 0.219 21 A C 2.264 179.884 177.584 0.061 0.000 1.176 21 A CA 1.702 53.807 52.037 0.114 0.000 0.631 21 A CB -0.602 18.459 19.000 0.100 0.000 0.814 21 A HN 0.727 nan 8.150 nan 0.000 0.446 22 R N -0.966 119.555 120.500 0.034 0.000 2.073 22 R HA -0.126 4.214 4.340 0.000 0.000 0.234 22 R C 2.261 178.577 176.300 0.027 0.000 1.134 22 R CA 2.089 58.189 56.100 0.001 0.000 0.952 22 R CB -0.633 29.670 30.300 0.005 0.000 0.850 22 R HN 0.502 nan 8.270 nan 0.000 0.433 23 T N 1.282 115.890 114.554 0.090 0.000 2.652 23 T HA -0.184 4.166 4.350 0.000 0.000 0.267 23 T C 1.843 176.696 174.700 0.255 0.000 1.039 23 T CA 1.634 63.833 62.100 0.166 0.000 1.153 23 T CB -0.116 68.869 68.868 0.194 0.000 0.863 23 T HN 0.158 nan 8.240 nan 0.000 0.428 24 M N 1.026 120.785 119.600 0.264 0.000 2.082 24 M HA -0.132 4.348 4.480 0.000 0.000 0.258 24 M C 2.295 178.654 176.300 0.099 0.000 1.069 24 M CA 1.576 57.060 55.300 0.307 0.000 1.102 24 M CB -1.181 31.628 32.600 0.348 0.000 1.336 24 M HN 0.403 nan 8.290 nan 0.000 0.404 25 E N 0.333 120.379 120.200 -0.258 0.000 2.051 25 E HA -0.160 4.190 4.350 0.000 0.000 0.192 25 E C 2.020 178.486 176.600 -0.223 0.000 0.991 25 E CA 1.188 57.155 56.400 -0.722 0.000 0.799 25 E CB -0.004 29.239 29.700 -0.763 0.000 0.748 25 E HN 0.503 nan 8.360 nan 0.000 0.449 26 I N -0.216 120.327 120.570 -0.046 0.000 2.286 26 I HA -0.219 3.951 4.170 0.000 0.000 0.245 26 I C 2.498 178.730 176.117 0.193 0.000 1.104 26 I CA 1.165 62.473 61.300 0.014 0.000 1.397 26 I CB -0.436 37.578 38.000 0.024 0.000 1.072 26 I HN 0.266 nan 8.210 nan 0.000 0.417 27 H N -0.218 119.010 119.070 0.264 0.000 2.352 27 H HA -0.261 4.295 4.556 0.000 0.000 0.299 27 H C 2.437 178.070 175.328 0.508 0.000 1.097 27 H CA 1.909 58.235 56.048 0.464 0.000 1.311 27 H CB 0.104 30.258 29.762 0.655 0.000 1.377 27 H HN 0.383 nan 8.280 nan 0.000 0.504 28 H N -0.725 118.547 119.070 0.336 0.000 2.294 28 H HA -0.094 4.462 4.556 0.000 0.000 0.306 28 H C 2.290 177.697 175.328 0.132 0.000 1.065 28 H CA 1.790 57.951 56.048 0.188 0.000 1.343 28 H CB 0.127 29.829 29.762 -0.099 0.000 1.396 28 H HN 0.502 nan 8.280 nan 0.000 0.506 29 T N -1.470 113.054 114.554 -0.050 0.000 3.043 29 T HA 0.034 4.384 4.350 0.000 0.000 0.263 29 T C 1.623 176.224 174.700 -0.165 0.000 1.094 29 T CA 0.314 62.308 62.100 -0.176 0.000 1.127 29 T CB 0.283 69.077 68.868 -0.123 0.000 0.905 29 T HN 0.115 nan 8.240 nan 0.000 0.490 30 K N 0.378 120.682 120.400 -0.160 0.000 2.218 30 K HA 0.232 4.552 4.320 0.000 0.000 0.214 30 K C 2.381 178.777 176.600 -0.341 0.000 1.033 30 K CA 0.723 56.841 56.287 -0.282 0.000 0.949 30 K CB -0.769 31.494 32.500 -0.395 0.000 0.993 30 K HN 0.377 nan 8.250 nan 0.000 0.464 31 H N 0.588 119.548 119.070 -0.183 0.000 2.270 31 H HA -0.104 4.452 4.556 -0.000 0.000 0.299 31 H C 2.247 177.344 175.328 -0.386 0.000 1.077 31 H CA 1.768 57.591 56.048 -0.375 0.000 1.294 31 H CB -0.443 29.062 29.762 -0.428 0.000 1.371 31 H HN 0.444 nan 8.280 nan 0.000 0.491 32 H N 0.439 119.469 119.070 -0.067 0.000 2.353 32 H HA -0.172 4.384 4.556 -0.000 0.000 0.300 32 H C 2.525 177.855 175.328 0.004 0.000 1.090 32 H CA 1.245 57.319 56.048 0.043 0.000 1.327 32 H CB 0.409 30.378 29.762 0.345 0.000 1.383 32 H HN 0.175 nan 8.280 nan 0.000 0.508 33 Q N 0.321 120.089 119.800 -0.053 0.000 2.077 33 Q HA -0.138 4.202 4.340 0.000 0.000 0.206 33 Q C 2.263 178.192 176.000 -0.117 0.000 0.989 33 Q CA 2.551 58.264 55.803 -0.152 0.000 0.853 33 Q CB -0.507 28.121 28.738 -0.183 0.000 0.907 33 Q HN 0.396 nan 8.270 nan 0.000 0.418 34 T N -0.085 114.358 114.554 -0.186 0.000 2.684 34 T HA -0.179 4.171 4.350 0.000 0.000 0.267 34 T C 1.279 175.916 174.700 -0.104 0.000 1.036 34 T CA 1.677 63.654 62.100 -0.205 0.000 1.148 34 T CB -0.509 68.160 68.868 -0.331 0.000 0.863 34 T HN 0.349 nan 8.240 nan 0.000 0.436 35 Y N 1.028 121.365 120.300 0.062 0.000 2.181 35 Y HA -0.082 4.468 4.550 -0.000 0.000 0.288 35 Y C 2.603 178.565 175.900 0.104 0.000 1.146 35 Y CA -0.167 57.998 58.100 0.110 0.000 1.164 35 Y CB -1.338 37.221 38.460 0.166 0.000 0.982 35 Y HN 0.011 nan 8.280 nan 0.000 0.515 36 V N 0.316 120.337 119.914 0.178 0.000 2.255 36 V HA -0.299 3.821 4.120 0.000 0.000 0.247 36 V C 1.980 178.104 176.094 0.050 0.000 1.051 36 V CA 2.248 64.552 62.300 0.007 0.000 1.018 36 V CB -0.611 31.101 31.823 -0.185 0.000 0.641 36 V HN 0.319 nan 8.190 nan 0.000 0.445 37 D N 0.113 120.521 120.400 0.012 0.000 2.104 37 D HA -0.140 4.500 4.640 0.000 0.000 0.194 37 D C 2.064 178.382 176.300 0.029 0.000 0.994 37 D CA 1.249 55.249 54.000 -0.000 0.000 0.830 37 D CB -0.437 40.345 40.800 -0.030 0.000 0.959 37 D HN 0.358 nan 8.370 nan 0.000 0.452 38 N N 0.268 119.007 118.700 0.064 0.000 2.270 38 N HA -0.028 4.712 4.740 0.000 0.000 0.181 38 N C 1.634 177.205 175.510 0.102 0.000 1.016 38 N CA 0.954 54.053 53.050 0.083 0.000 0.870 38 N CB -0.198 38.355 38.487 0.110 0.000 0.979 38 N HN 0.113 nan 8.380 nan 0.000 0.431 39 A N 1.436 124.347 122.820 0.152 0.000 1.898 39 A HA -0.101 4.219 4.320 0.000 0.000 0.216 39 A C 2.008 179.610 177.584 0.030 0.000 1.181 39 A CA 1.184 53.322 52.037 0.168 0.000 0.620 39 A CB -0.424 18.806 19.000 0.383 0.000 0.819 39 A HN 0.204 nan 8.150 nan 0.000 0.442 40 N N 0.179 118.870 118.700 -0.015 0.000 2.149 40 N HA -0.150 4.590 4.740 0.000 0.000 0.188 40 N C 1.590 177.068 175.510 -0.053 0.000 1.019 40 N CA 1.616 54.606 53.050 -0.100 0.000 0.857 40 N CB -0.343 38.096 38.487 -0.079 0.000 0.997 40 N HN 0.564 nan 8.380 nan 0.000 0.426 41 K N 0.691 121.083 120.400 -0.013 0.000 2.057 41 K HA 0.026 4.346 4.320 0.000 0.000 0.207 41 K C 2.001 178.603 176.600 0.004 0.000 1.049 41 K CA 1.269 57.554 56.287 -0.003 0.000 0.931 41 K CB -0.120 32.386 32.500 0.010 0.000 0.714 41 K HN 0.138 nan 8.250 nan 0.000 0.440 42 A N 0.577 123.406 122.820 0.014 0.000 2.015 42 A HA -0.065 4.255 4.320 0.000 0.000 0.219 42 A C 1.941 179.533 177.584 0.012 0.000 1.163 42 A CA 1.148 53.197 52.037 0.020 0.000 0.646 42 A CB -0.321 18.702 19.000 0.038 0.000 0.806 42 A HN 0.161 nan 8.150 nan 0.000 0.448 43 L N -1.071 120.144 121.223 -0.012 0.000 2.298 43 L HA 0.093 4.433 4.340 0.000 0.000 0.209 43 L C 1.016 177.884 176.870 -0.004 0.000 1.084 43 L CA -0.021 54.813 54.840 -0.011 0.000 0.816 43 L CB -0.131 41.879 42.059 -0.083 0.000 0.967 43 L HN 0.339 nan 8.230 nan 0.000 0.460 44 E N 0.389 120.576 120.200 -0.021 0.000 2.491 44 E HA 0.119 4.469 4.350 0.000 0.000 0.250 44 E C 0.927 177.530 176.600 0.004 0.000 1.061 44 E CA 0.848 57.240 56.400 -0.014 0.000 0.942 44 E CB 0.059 29.748 29.700 -0.019 0.000 0.957 44 E HN 0.357 nan 8.360 nan 0.000 0.480 45 G N 2.964 111.770 108.800 0.010 0.000 2.376 45 G HA2 -0.293 3.667 3.960 0.000 0.000 0.208 45 G HA3 -0.293 3.667 3.960 0.000 0.000 0.208 45 G C 0.488 175.411 174.900 0.038 0.000 1.032 45 G CA -0.005 45.107 45.100 0.020 0.000 0.641 45 G HN 0.741 nan 8.290 nan 0.000 0.503 46 T N -0.001 114.593 114.554 0.066 0.000 2.860 46 T HA 0.503 4.853 4.350 0.000 0.000 0.299 46 T C 1.186 175.944 174.700 0.097 0.000 1.045 46 T CA 0.825 63.006 62.100 0.136 0.000 1.071 46 T CB 1.505 70.509 68.868 0.227 0.000 0.985 46 T HN 0.832 nan 8.240 nan 0.000 0.537 47 E N 0.224 120.459 120.200 0.059 0.000 2.445 47 E HA 0.119 4.469 4.350 0.000 0.000 0.189 47 E C 0.120 176.548 176.600 -0.287 0.000 1.069 47 E CA 0.046 56.353 56.400 -0.156 0.000 0.871 47 E CB -0.407 29.132 29.700 -0.269 0.000 0.991 47 E HN 0.723 nan 8.360 nan 0.000 0.481 48 F N 0.205 120.154 119.950 -0.002 0.000 2.653 48 F HA 0.421 4.948 4.527 -0.000 0.000 0.304 48 F C 2.020 177.816 175.800 -0.006 0.000 1.092 48 F CA -0.117 57.888 58.000 0.008 0.000 1.279 48 F CB 0.681 39.693 39.000 0.019 0.000 1.044 48 F HN 0.162 nan 8.300 nan 0.000 0.564 49 A N 0.235 123.109 122.820 0.090 0.000 2.172 49 A HA -0.137 4.183 4.320 0.000 0.000 0.216 49 A C 1.513 179.091 177.584 -0.011 0.000 1.154 49 A CA 1.699 53.732 52.037 -0.007 0.000 0.701 49 A CB -0.571 18.408 19.000 -0.035 0.000 0.789 49 A HN 0.374 nan 8.150 nan 0.000 0.465 50 D N -0.699 119.719 120.400 0.030 0.000 2.367 50 D HA 0.145 4.785 4.640 0.000 0.000 0.207 50 D C 0.546 176.900 176.300 0.090 0.000 1.034 50 D CA -0.039 53.984 54.000 0.040 0.000 0.861 50 D CB -0.416 40.390 40.800 0.010 0.000 0.943 50 D HN 0.400 nan 8.370 nan 0.000 0.515 51 L N 1.148 122.451 121.223 0.134 0.000 2.417 51 L HA 0.327 4.667 4.340 0.000 0.000 0.268 51 L C -2.012 174.994 176.870 0.227 0.000 1.158 51 L CA -1.943 52.995 54.840 0.163 0.000 0.819 51 L CB 0.205 42.379 42.059 0.192 0.000 1.112 51 L HN -0.265 nan 8.230 nan 0.000 0.458 52 P HA -0.059 nan 4.420 nan 0.000 0.267 52 P C 0.691 178.068 177.300 0.128 0.000 1.200 52 P CA -0.109 63.077 63.100 0.143 0.000 0.772 52 P CB 0.834 32.577 31.700 0.071 0.000 0.855 53 V N 2.554 122.482 119.914 0.024 0.000 2.392 53 V HA -0.266 3.854 4.120 0.000 0.000 0.249 53 V C 1.635 177.695 176.094 -0.056 0.000 1.059 53 V CA 2.122 64.375 62.300 -0.078 0.000 1.051 53 V CB -0.843 30.695 31.823 -0.475 0.000 0.658 53 V HN 0.504 nan 8.190 nan 0.000 0.455 54 E N -0.303 119.849 120.200 -0.079 0.000 2.204 54 E HA -0.214 4.136 4.350 0.000 0.000 0.195 54 E C 2.220 178.799 176.600 -0.034 0.000 0.990 54 E CA 1.335 57.688 56.400 -0.079 0.000 0.821 54 E CB -0.191 29.461 29.700 -0.080 0.000 0.750 54 E HN 0.719 nan 8.360 nan 0.000 0.477 55 Q N -0.417 119.390 119.800 0.012 0.000 2.163 55 Q HA 0.004 4.344 4.340 0.000 0.000 0.198 55 Q C 2.123 178.162 176.000 0.066 0.000 0.954 55 Q CA 0.459 56.286 55.803 0.040 0.000 0.851 55 Q CB -0.055 28.720 28.738 0.062 0.000 0.928 55 Q HN 0.216 nan 8.270 nan 0.000 0.459 56 L N 1.612 122.896 121.223 0.101 0.000 2.012 56 L HA -0.185 4.155 4.340 0.000 0.000 0.210 56 L C 2.137 179.025 176.870 0.030 0.000 1.073 56 L CA 1.639 56.548 54.840 0.115 0.000 0.748 56 L CB -0.421 41.753 42.059 0.192 0.000 0.891 56 L HN 0.341 nan 8.230 nan 0.000 0.431 57 I N -3.150 117.422 120.570 0.002 0.000 2.916 57 I HA -0.197 3.973 4.170 0.000 0.000 0.267 57 I C 1.736 177.822 176.117 -0.051 0.000 1.263 57 I CA 1.068 62.343 61.300 -0.041 0.000 1.471 57 I CB -0.651 37.303 38.000 -0.077 0.000 1.089 57 I HN 0.390 nan 8.210 nan 0.000 0.468 58 Q N 0.855 120.636 119.800 -0.032 0.000 2.403 58 Q HA 0.090 4.430 4.340 0.000 0.000 0.203 58 Q C 0.777 176.772 176.000 -0.008 0.000 0.932 58 Q CA 0.340 56.127 55.803 -0.027 0.000 0.945 58 Q CB 0.294 29.021 28.738 -0.018 0.000 1.045 58 Q HN 0.688 nan 8.270 nan 0.000 0.511 59 Q N -0.283 119.511 119.800 -0.010 0.000 2.115 59 Q HA 0.200 4.540 4.340 0.000 0.000 0.249 59 Q C 0.976 176.911 176.000 -0.108 0.000 0.830 59 Q CA -0.126 55.673 55.803 -0.006 0.000 1.104 59 Q CB 0.758 29.554 28.738 0.096 0.000 1.207 59 Q HN 0.299 nan 8.270 nan 0.000 0.464 60 L N 1.262 122.424 121.223 -0.101 0.000 2.275 60 L HA -0.172 4.168 4.340 0.000 0.000 0.215 60 L C 1.930 178.732 176.870 -0.114 0.000 1.119 60 L CA 1.110 55.872 54.840 -0.131 0.000 0.790 60 L CB -0.257 41.753 42.059 -0.081 0.000 0.919 60 L HN 0.405 nan 8.230 nan 0.000 0.443 61 D N 0.012 120.370 120.400 -0.069 0.000 2.348 61 D HA -0.180 4.460 4.640 0.000 0.000 0.216 61 D C 1.819 178.097 176.300 -0.035 0.000 0.970 61 D CA 0.745 54.721 54.000 -0.041 0.000 0.889 61 D CB -0.027 40.764 40.800 -0.015 0.000 0.912 61 D HN 0.369 nan 8.370 nan 0.000 0.524 62 R N 0.556 121.018 120.500 -0.063 0.000 2.282 62 R HA 0.152 4.492 4.340 0.000 0.000 0.195 62 R C 1.035 177.277 176.300 -0.097 0.000 0.909 62 R CA 0.029 56.135 56.100 0.011 0.000 1.039 62 R CB 0.730 31.142 30.300 0.187 0.000 1.015 62 R HN 0.162 nan 8.270 nan 0.000 0.513 63 V N 0.590 120.254 119.914 -0.416 0.000 3.051 63 V HA 0.256 4.376 4.120 0.000 0.000 0.306 63 V C -2.294 173.722 176.094 -0.130 0.000 1.083 63 V CA -2.195 59.802 62.300 -0.506 0.000 1.104 63 V CB 0.134 31.609 31.823 -0.580 0.000 1.027 63 V HN -0.085 nan 8.190 nan 0.000 0.483 64 P HA 0.131 nan 4.420 nan 0.000 0.263 64 P C 0.686 177.978 177.300 -0.014 0.000 1.175 64 P CA 0.844 63.951 63.100 0.011 0.000 0.761 64 P CB 0.606 32.327 31.700 0.035 0.000 0.794 65 A N 4.195 127.014 122.820 -0.001 0.000 1.940 65 A HA -0.207 4.113 4.320 0.000 0.000 0.219 65 A C 1.719 179.302 177.584 -0.002 0.000 1.176 65 A CA 1.899 53.933 52.037 -0.005 0.000 0.631 65 A CB -0.977 18.025 19.000 0.004 0.000 0.814 65 A HN 0.683 nan 8.150 nan 0.000 0.446 66 D N -0.917 119.486 120.400 0.005 0.000 2.312 66 D HA -0.119 4.521 4.640 0.000 0.000 0.211 66 D C 1.060 177.365 176.300 0.009 0.000 0.964 66 D CA 0.821 54.826 54.000 0.010 0.000 0.877 66 D CB -0.164 40.645 40.800 0.014 0.000 0.924 66 D HN 0.301 nan 8.370 nan 0.000 0.515 67 K N 0.576 120.975 120.400 -0.000 0.000 2.353 67 K HA 0.065 4.385 4.320 0.000 0.000 0.195 67 K C 1.875 178.466 176.600 -0.015 0.000 1.031 67 K CA -0.126 56.160 56.287 -0.003 0.000 1.079 67 K CB 0.581 33.077 32.500 -0.007 0.000 0.857 67 K HN 0.177 nan 8.250 nan 0.000 0.535 68 K N 1.185 121.570 120.400 -0.025 0.000 2.063 68 K HA -0.127 4.193 4.320 0.000 0.000 0.208 68 K C 1.972 178.569 176.600 -0.005 0.000 1.048 68 K CA 1.731 57.997 56.287 -0.034 0.000 0.928 68 K CB -0.251 32.228 32.500 -0.034 0.000 0.713 68 K HN 0.150 nan 8.250 nan 0.000 0.442 69 G N 0.364 109.172 108.800 0.013 0.000 2.433 69 G HA2 -0.271 3.689 3.960 0.000 0.000 0.216 69 G HA3 -0.271 3.689 3.960 0.000 0.000 0.216 69 G C 1.598 176.529 174.900 0.051 0.000 1.186 69 G CA 0.969 46.089 45.100 0.034 0.000 0.779 69 G HN 0.452 nan 8.290 nan 0.000 0.543 70 A N 0.366 123.217 122.820 0.051 0.000 1.908 70 A HA 0.081 4.401 4.320 0.000 0.000 0.218 70 A C 2.464 180.095 177.584 0.080 0.000 1.181 70 A CA 1.372 53.452 52.037 0.072 0.000 0.627 70 A CB -0.385 18.652 19.000 0.062 0.000 0.818 70 A HN 0.365 nan 8.150 nan 0.000 0.445 71 L N -1.276 119.977 121.223 0.051 0.000 2.072 71 L HA -0.123 4.217 4.340 0.000 0.000 0.205 71 L C 2.765 179.665 176.870 0.050 0.000 1.079 71 L CA 1.477 56.351 54.840 0.056 0.000 0.752 71 L CB -0.479 41.586 42.059 0.010 0.000 0.906 71 L HN 0.493 nan 8.230 nan 0.000 0.436 72 R N 0.533 121.049 120.500 0.027 0.000 2.096 72 R HA -0.213 4.128 4.340 0.000 0.000 0.240 72 R C 2.067 178.388 176.300 0.036 0.000 1.139 72 R CA 2.170 58.282 56.100 0.020 0.000 0.952 72 R CB -0.166 30.145 30.300 0.020 0.000 0.854 72 R HN 0.369 nan 8.270 nan 0.000 0.436 73 N N 0.410 119.153 118.700 0.072 0.000 2.106 73 N HA -0.108 4.632 4.740 0.000 0.000 0.188 73 N C 1.319 176.861 175.510 0.053 0.000 1.029 73 N CA 1.482 54.590 53.050 0.098 0.000 0.848 73 N CB -0.397 38.189 38.487 0.165 0.000 1.007 73 N HN 0.367 nan 8.380 nan 0.000 0.423 74 N N 0.467 119.241 118.700 0.124 0.000 2.305 74 N HA 0.086 4.826 4.740 0.000 0.000 0.179 74 N C 1.603 177.220 175.510 0.178 0.000 1.019 74 N CA 0.729 53.898 53.050 0.199 0.000 0.869 74 N CB -0.097 38.551 38.487 0.267 0.000 1.000 74 N HN 0.141 nan 8.380 nan 0.000 0.431 75 A N 1.209 124.133 122.820 0.173 0.000 1.930 75 A HA 0.032 4.352 4.320 0.000 0.000 0.217 75 A C 2.328 179.929 177.584 0.029 0.000 1.175 75 A CA 1.825 53.969 52.037 0.179 0.000 0.627 75 A CB -1.159 17.964 19.000 0.205 0.000 0.815 75 A HN 0.333 nan 8.150 nan 0.000 0.443 76 G N -0.306 108.476 108.800 -0.030 0.000 2.446 76 G HA2 -0.051 3.909 3.960 0.000 0.000 0.217 76 G HA3 -0.051 3.909 3.960 0.000 0.000 0.217 76 G C 1.560 176.335 174.900 -0.208 0.000 1.168 76 G CA 1.334 46.360 45.100 -0.122 0.000 0.771 76 G HN 0.707 nan 8.290 nan 0.000 0.551 77 G N -0.179 108.447 108.800 -0.289 0.000 2.418 77 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 77 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 77 G C 1.631 176.499 174.900 -0.052 0.000 1.158 77 G CA 1.444 46.230 45.100 -0.524 0.000 0.771 77 G HN 0.542 nan 8.290 nan 0.000 0.545 78 H N 1.462 120.525 119.070 -0.012 0.000 2.293 78 H HA 0.078 4.634 4.556 0.000 0.000 0.300 78 H C 2.691 177.999 175.328 -0.033 0.000 1.082 78 H CA 1.902 58.025 56.048 0.125 0.000 1.308 78 H CB -0.592 29.212 29.762 0.071 0.000 1.375 78 H HN 0.263 nan 8.280 nan 0.000 0.495 79 A N 0.707 123.381 122.820 -0.244 0.000 1.883 79 A HA -0.232 4.088 4.320 0.000 0.000 0.217 79 A C 2.326 179.710 177.584 -0.333 0.000 1.186 79 A CA 1.828 53.663 52.037 -0.336 0.000 0.624 79 A CB -0.511 18.325 19.000 -0.273 0.000 0.822 79 A HN 0.560 nan 8.150 nan 0.000 0.444 80 N N -0.408 118.043 118.700 -0.416 0.000 2.058 80 N HA -0.143 4.597 4.740 0.000 0.000 0.191 80 N C 1.559 176.662 175.510 -0.679 0.000 1.037 80 N CA 1.944 54.564 53.050 -0.716 0.000 0.848 80 N CB -0.774 36.947 38.487 -1.277 0.000 1.021 80 N HN 0.735 nan 8.380 nan 0.000 0.422 81 H N 0.030 118.783 119.070 -0.528 0.000 2.389 81 H HA 0.137 4.693 4.556 0.000 0.000 0.299 81 H C 2.166 177.043 175.328 -0.751 0.000 1.081 81 H CA 1.419 57.034 56.048 -0.723 0.000 1.345 81 H CB -0.075 29.095 29.762 -0.986 0.000 1.393 81 H HN 0.107 nan 8.280 nan 0.000 0.520 82 S N 0.185 115.743 115.700 -0.236 0.000 2.370 82 S HA -0.222 4.248 4.470 0.000 0.000 0.226 82 S C 2.155 176.757 174.600 0.005 0.000 1.033 82 S CA 1.407 59.644 58.200 0.062 0.000 1.011 82 S CB -0.225 62.968 63.200 -0.012 0.000 0.852 82 S HN 0.397 nan 8.310 nan 0.000 0.457 83 M N 0.057 119.615 119.600 -0.070 0.000 2.099 83 M HA -0.108 4.372 4.480 0.000 0.000 0.262 83 M C 1.941 178.297 176.300 0.093 0.000 1.067 83 M CA 1.548 56.861 55.300 0.021 0.000 1.124 83 M CB -0.305 32.311 32.600 0.026 0.000 1.353 83 M HN 0.326 nan 8.290 nan 0.000 0.410 84 F N 0.488 120.334 119.950 -0.173 0.000 2.087 84 F HA -0.282 4.245 4.527 0.000 0.000 0.299 84 F C 1.531 177.362 175.800 0.052 0.000 1.100 84 F CA 1.947 59.880 58.000 -0.111 0.000 1.226 84 F CB -1.062 37.759 39.000 -0.299 0.000 0.983 84 F HN 0.291 nan 8.300 nan 0.000 0.479 85 W N 0.101 121.487 121.300 0.142 0.000 2.363 85 W HA -0.193 4.467 4.660 -0.000 0.000 0.296 85 W C 2.457 179.001 176.519 0.041 0.000 1.212 85 W CA 0.823 58.192 57.345 0.040 0.000 1.260 85 W CB -0.724 28.752 29.460 0.027 0.000 1.131 85 W HN 0.077 nan 8.180 nan 0.000 0.530 86 Q N -0.007 119.937 119.800 0.240 0.000 2.245 86 Q HA -0.095 4.245 4.340 0.000 0.000 0.201 86 Q C 1.846 177.911 176.000 0.108 0.000 0.955 86 Q CA 1.029 56.924 55.803 0.153 0.000 0.870 86 Q CB -0.211 28.596 28.738 0.116 0.000 0.945 86 Q HN 0.474 nan 8.270 nan 0.000 0.461 87 I N -3.174 117.444 120.570 0.080 0.000 3.684 87 I HA 0.143 4.313 4.170 0.000 0.000 0.304 87 I C 0.417 176.472 176.117 -0.102 0.000 1.278 87 I CA 0.453 61.752 61.300 -0.001 0.000 1.272 87 I CB -0.053 37.968 38.000 0.037 0.000 1.029 87 I HN -0.085 nan 8.210 nan 0.000 0.458 88 M N 0.651 120.226 119.600 -0.041 0.000 2.654 88 M HA 0.783 5.263 4.480 0.000 0.000 0.310 88 M C 0.211 176.498 176.300 -0.022 0.000 1.211 88 M CA -0.460 54.766 55.300 -0.123 0.000 0.947 88 M CB 2.004 34.512 32.600 -0.153 0.000 1.647 88 M HN 0.210 nan 8.290 nan 0.000 0.481 89 G N 0.375 109.062 108.800 -0.189 0.000 2.601 89 G HA2 0.455 4.415 3.960 0.000 0.000 0.291 89 G HA3 0.455 4.415 3.960 0.000 0.000 0.291 89 G C -2.106 172.656 174.900 -0.230 0.000 1.456 89 G CA -0.845 44.155 45.100 -0.167 0.000 0.804 89 G HN 0.707 nan 8.290 nan 0.000 0.499 90 Q N -0.317 119.377 119.800 -0.177 0.000 2.259 90 Q HA 0.520 4.860 4.340 0.000 0.000 0.246 90 Q C 0.866 176.845 176.000 -0.034 0.000 0.920 90 Q CA -0.221 55.516 55.803 -0.110 0.000 0.895 90 Q CB 1.597 30.287 28.738 -0.080 0.000 1.220 90 Q HN 2.076 nan 8.270 nan 0.000 0.439 91 G N 1.759 110.555 108.800 -0.006 0.000 2.356 91 G HA2 -0.237 3.723 3.960 0.000 0.000 0.296 91 G HA3 -0.237 3.723 3.960 0.000 0.000 0.296 91 G C -0.236 174.672 174.900 0.013 0.000 1.022 91 G CA 0.047 45.157 45.100 0.016 0.000 0.961 91 G HN 0.551 nan 8.290 nan 0.000 0.510 92 Q N -0.366 119.434 119.800 0.000 0.000 2.340 92 Q HA 0.603 4.943 4.340 0.000 0.000 0.249 92 Q C 0.825 176.846 176.000 0.034 0.000 0.957 92 Q CA 0.973 56.781 55.803 0.009 0.000 0.882 92 Q CB 1.455 30.180 28.738 -0.021 0.000 1.235 92 Q HN 1.709 nan 8.270 nan 0.000 0.439 93 G N 0.994 109.824 108.800 0.050 0.000 2.384 93 G HA2 -0.062 3.898 3.960 0.000 0.000 0.668 93 G HA3 -0.062 3.898 3.960 0.000 0.000 0.668 93 G C -1.517 173.400 174.900 0.028 0.000 1.280 93 G CA -0.803 44.328 45.100 0.052 0.000 0.992 93 G HN 0.528 nan 8.290 nan 0.000 0.512 94 Q N -0.384 119.424 119.800 0.014 0.000 2.309 94 Q HA 0.481 4.821 4.340 0.000 0.000 0.273 94 Q C 0.550 176.550 176.000 -0.000 0.000 1.040 94 Q CA -0.078 55.727 55.803 0.003 0.000 0.834 94 Q CB 1.037 29.769 28.738 -0.010 0.000 1.345 94 Q HN 1.640 nan 8.270 nan 0.000 0.414 95 N N 2.197 120.899 118.700 0.003 0.000 2.770 95 N HA -0.300 4.440 4.740 0.000 0.000 0.283 95 N C 0.581 176.094 175.510 0.006 0.000 1.009 95 N CA 1.019 54.071 53.050 0.004 0.000 0.828 95 N CB -1.091 37.395 38.487 -0.001 0.000 0.939 95 N HN 1.030 nan 8.380 nan 0.000 0.580 96 G N -1.471 107.338 108.800 0.015 0.000 2.195 96 G HA2 -0.000 3.960 3.960 0.000 0.000 0.246 96 G HA3 -0.000 3.960 3.960 0.000 0.000 0.246 96 G C 0.106 175.021 174.900 0.025 0.000 0.984 96 G CA 0.077 45.189 45.100 0.021 0.000 0.633 96 G HN 1.621 nan 8.290 nan 0.000 0.525 97 A N -0.625 122.207 122.820 0.020 0.000 2.486 97 A HA 0.763 5.083 4.320 0.000 0.000 0.300 97 A C -0.840 176.761 177.584 0.028 0.000 1.048 97 A CA -0.068 51.984 52.037 0.026 0.000 0.696 97 A CB 1.525 20.527 19.000 0.004 0.000 1.278 97 A HN 0.753 nan 8.150 nan 0.000 0.405 98 N N 1.530 120.276 118.700 0.076 0.000 2.476 98 N HA 0.519 5.259 4.740 0.000 0.000 0.257 98 N C -0.753 174.792 175.510 0.059 0.000 0.970 98 N CA -0.132 52.995 53.050 0.128 0.000 0.938 98 N CB 0.663 39.276 38.487 0.210 0.000 1.144 98 N HN 0.728 nan 8.380 nan 0.000 0.500 99 Q N 2.220 121.855 119.800 -0.276 0.000 2.472 99 Q HA 0.580 4.920 4.340 0.000 0.000 0.281 99 Q C -3.097 172.216 176.000 -1.145 0.000 0.997 99 Q CA -1.776 53.374 55.803 -1.088 0.000 0.828 99 Q CB 2.235 30.407 28.738 -0.943 0.000 1.443 99 Q HN 0.257 nan 8.270 nan 0.000 0.390 100 P HA 0.136 nan 4.420 nan 0.000 0.274 100 P C -0.669 176.298 177.300 -0.555 0.000 1.256 100 P CA -0.043 62.524 63.100 -0.889 0.000 0.795 100 P CB 1.307 32.413 31.700 -0.989 0.000 1.038 101 S N -2.024 113.496 115.700 -0.300 0.000 2.794 101 S HA 0.745 5.215 4.470 0.000 0.000 0.299 101 S C 0.474 174.994 174.600 -0.133 0.000 1.179 101 S CA 0.007 58.081 58.200 -0.210 0.000 0.838 101 S CB 0.912 64.023 63.200 -0.147 0.000 1.206 101 S HN 0.881 nan 8.310 nan 0.000 0.523 102 G N 1.834 110.578 108.800 -0.093 0.000 2.596 102 G HA2 -0.382 3.578 3.960 0.000 0.000 0.295 102 G HA3 -0.382 3.578 3.960 0.000 0.000 0.295 102 G C 0.738 175.616 174.900 -0.037 0.000 1.240 102 G CA 1.050 46.122 45.100 -0.047 0.000 0.985 102 G HN 1.426 nan 8.290 nan 0.000 0.555 103 E N -0.046 120.166 120.200 0.020 0.000 2.110 103 E HA -0.061 4.289 4.350 0.000 0.000 0.193 103 E C 2.588 179.207 176.600 0.032 0.000 0.988 103 E CA 1.730 58.175 56.400 0.076 0.000 0.804 103 E CB -0.139 29.659 29.700 0.162 0.000 0.745 103 E HN 0.648 nan 8.360 nan 0.000 0.458 104 L N 0.796 121.994 121.223 -0.042 0.000 2.056 104 L HA -0.054 4.286 4.340 0.000 0.000 0.207 104 L C 2.313 178.998 176.870 -0.308 0.000 1.078 104 L CA 1.304 55.966 54.840 -0.297 0.000 0.749 104 L CB -0.549 41.399 42.059 -0.186 0.000 0.901 104 L HN 0.287 nan 8.230 nan 0.000 0.433 105 L N -0.218 120.853 121.223 -0.253 0.000 2.046 105 L HA -0.202 4.138 4.340 0.000 0.000 0.208 105 L C 2.029 178.797 176.870 -0.171 0.000 1.077 105 L CA 1.931 56.610 54.840 -0.269 0.000 0.747 105 L CB -1.066 40.828 42.059 -0.275 0.000 0.896 105 L HN 0.320 nan 8.230 nan 0.000 0.432 106 D N -0.062 120.266 120.400 -0.121 0.000 2.123 106 D HA -0.169 4.471 4.640 0.000 0.000 0.196 106 D C 2.192 178.447 176.300 -0.075 0.000 0.992 106 D CA 1.562 55.518 54.000 -0.073 0.000 0.833 106 D CB -0.249 40.529 40.800 -0.035 0.000 0.954 106 D HN 0.516 nan 8.370 nan 0.000 0.455 107 A N 0.535 123.285 122.820 -0.117 0.000 1.898 107 A HA -0.102 4.218 4.320 0.000 0.000 0.216 107 A C 2.380 179.878 177.584 -0.143 0.000 1.181 107 A CA 0.757 52.710 52.037 -0.140 0.000 0.620 107 A CB -0.663 18.157 19.000 -0.300 0.000 0.819 107 A HN 0.169 nan 8.150 nan 0.000 0.442 108 I N 0.164 120.650 120.570 -0.140 0.000 2.179 108 I HA -0.277 3.893 4.170 0.000 0.000 0.242 108 I C 2.149 178.327 176.117 0.101 0.000 1.088 108 I CA 1.244 62.564 61.300 0.033 0.000 1.357 108 I CB -0.407 37.535 38.000 -0.097 0.000 1.051 108 I HN 0.293 nan 8.210 nan 0.000 0.409 109 N N 0.151 118.858 118.700 0.012 0.000 2.104 109 N HA -0.199 4.541 4.740 0.000 0.000 0.190 109 N C 2.004 177.512 175.510 -0.003 0.000 1.024 109 N CA 1.674 54.737 53.050 0.022 0.000 0.853 109 N CB -0.498 37.981 38.487 -0.013 0.000 1.008 109 N HN 0.238 nan 8.380 nan 0.000 0.424 110 S N 0.132 115.804 115.700 -0.045 0.000 2.356 110 S HA -0.007 4.463 4.470 0.000 0.000 0.223 110 S C 1.890 176.413 174.600 -0.129 0.000 1.032 110 S CA 1.350 59.510 58.200 -0.067 0.000 1.005 110 S CB -0.200 62.963 63.200 -0.062 0.000 0.867 110 S HN 0.405 nan 8.310 nan 0.000 0.449 111 A N -0.579 122.088 122.820 -0.254 0.000 1.970 111 A HA 0.277 4.597 4.320 0.000 0.000 0.216 111 A C 1.420 178.634 177.584 -0.617 0.000 1.170 111 A CA 0.894 52.598 52.037 -0.554 0.000 0.645 111 A CB -0.398 18.032 19.000 -0.949 0.000 0.816 111 A HN 0.619 nan 8.150 nan 0.000 0.447 112 F N -2.399 117.588 119.950 0.061 0.000 2.767 112 F HA 0.418 4.945 4.527 -0.000 0.000 0.323 112 F C 1.839 177.673 175.800 0.057 0.000 1.091 112 F CA 0.273 58.328 58.000 0.091 0.000 1.192 112 F CB 0.558 39.665 39.000 0.178 0.000 1.056 112 F HN 0.359 nan 8.300 nan 0.000 0.571 113 G N 0.584 109.474 108.800 0.151 0.000 2.420 113 G HA2 -0.202 3.758 3.960 0.000 0.000 0.221 113 G HA3 -0.202 3.758 3.960 0.000 0.000 0.221 113 G C 0.308 175.261 174.900 0.088 0.000 1.117 113 G CA 0.201 45.357 45.100 0.094 0.000 0.657 113 G HN 0.849 nan 8.290 nan 0.000 0.512 114 S N -1.523 114.257 115.700 0.133 0.000 2.595 114 S HA 0.598 5.068 4.470 0.000 0.000 0.270 114 S C 0.230 174.922 174.600 0.153 0.000 1.145 114 S CA 0.389 58.651 58.200 0.103 0.000 0.825 114 S CB 0.887 64.118 63.200 0.052 0.000 1.107 114 S HN 1.310 nan 8.310 nan 0.000 0.461 115 F N 1.804 121.721 119.950 -0.056 0.000 2.134 115 F HA 0.024 4.551 4.527 0.000 0.000 0.299 115 F C 1.660 177.398 175.800 -0.104 0.000 1.097 115 F CA 2.056 59.994 58.000 -0.103 0.000 1.264 115 F CB -0.578 38.281 39.000 -0.235 0.000 1.001 115 F HN 0.694 nan 8.300 nan 0.000 0.479 116 D N 0.434 120.689 120.400 -0.242 0.000 2.117 116 D HA -0.158 4.482 4.640 0.000 0.000 0.197 116 D C 2.396 178.521 176.300 -0.292 0.000 0.987 116 D CA 1.567 55.353 54.000 -0.357 0.000 0.829 116 D CB -0.687 40.001 40.800 -0.188 0.000 0.961 116 D HN 0.379 nan 8.370 nan 0.000 0.460 117 A N 0.428 123.174 122.820 -0.125 0.000 1.930 117 A HA -0.132 4.188 4.320 0.000 0.000 0.217 117 A C 2.061 179.585 177.584 -0.100 0.000 1.175 117 A CA 0.896 52.897 52.037 -0.061 0.000 0.627 117 A CB -0.916 18.115 19.000 0.052 0.000 0.815 117 A HN 0.274 nan 8.150 nan 0.000 0.443 118 F N 1.007 120.805 119.950 -0.253 0.000 2.095 118 F HA -0.160 4.367 4.527 0.000 0.000 0.298 118 F C 2.019 177.561 175.800 -0.431 0.000 1.104 118 F CA 2.148 59.839 58.000 -0.515 0.000 1.232 118 F CB -0.269 38.424 39.000 -0.511 0.000 0.987 118 F HN 0.107 nan 8.300 nan 0.000 0.475 119 K N -0.003 119.823 120.400 -0.956 0.000 2.057 119 K HA -0.266 4.054 4.320 0.000 0.000 0.207 119 K C 2.239 178.577 176.600 -0.438 0.000 1.049 119 K CA 1.793 57.439 56.287 -1.067 0.000 0.931 119 K CB -0.445 31.217 32.500 -1.397 0.000 0.714 119 K HN 0.492 nan 8.250 nan 0.000 0.440 120 Q N 1.505 121.102 119.800 -0.338 0.000 2.050 120 Q HA -0.222 4.118 4.340 0.000 0.000 0.202 120 Q C 2.100 178.021 176.000 -0.131 0.000 0.980 120 Q CA 1.766 57.470 55.803 -0.165 0.000 0.840 120 Q CB 0.039 28.701 28.738 -0.127 0.000 0.898 120 Q HN 0.136 nan 8.270 nan 0.000 0.424 121 K N -0.562 119.733 120.400 -0.175 0.000 2.057 121 K HA -0.184 4.136 4.320 0.000 0.000 0.207 121 K C 1.861 178.396 176.600 -0.109 0.000 1.049 121 K CA 1.408 57.630 56.287 -0.109 0.000 0.931 121 K CB -0.318 32.142 32.500 -0.066 0.000 0.714 121 K HN 0.244 nan 8.250 nan 0.000 0.440 122 F N 2.099 121.812 119.950 -0.394 0.000 2.102 122 F HA -0.155 4.372 4.527 0.000 0.000 0.298 122 F C 1.946 177.664 175.800 -0.135 0.000 1.105 122 F CA 1.714 59.552 58.000 -0.270 0.000 1.239 122 F CB -0.041 38.703 39.000 -0.427 0.000 0.991 122 F HN 0.121 nan 8.300 nan 0.000 0.474 123 E N -0.346 119.902 120.200 0.080 0.000 2.118 123 E HA -0.289 4.061 4.350 0.000 0.000 0.195 123 E C 1.765 178.286 176.600 -0.131 0.000 0.992 123 E CA 1.563 57.949 56.400 -0.023 0.000 0.804 123 E CB -0.355 29.395 29.700 0.084 0.000 0.741 123 E HN 0.488 nan 8.360 nan 0.000 0.458 124 D N 0.289 120.627 120.400 -0.104 0.000 2.117 124 D HA -0.112 4.528 4.640 0.000 0.000 0.198 124 D C 1.898 178.126 176.300 -0.120 0.000 0.982 124 D CA 1.420 55.364 54.000 -0.093 0.000 0.828 124 D CB -0.016 40.750 40.800 -0.057 0.000 0.967 124 D HN 0.134 nan 8.370 nan 0.000 0.464 125 A N 0.473 123.198 122.820 -0.158 0.000 1.902 125 A HA 0.001 4.321 4.320 0.000 0.000 0.217 125 A C 2.370 179.811 177.584 -0.238 0.000 1.181 125 A CA 2.255 54.190 52.037 -0.171 0.000 0.623 125 A CB -1.078 17.809 19.000 -0.189 0.000 0.818 125 A HN 0.327 nan 8.150 nan 0.000 0.443 126 A N -0.380 122.221 122.820 -0.364 0.000 1.930 126 A HA -0.124 4.196 4.320 0.000 0.000 0.217 126 A C 2.115 179.549 177.584 -0.249 0.000 1.175 126 A CA 1.711 53.519 52.037 -0.381 0.000 0.627 126 A CB -0.367 18.327 19.000 -0.511 0.000 0.815 126 A HN 0.538 nan 8.150 nan 0.000 0.443 127 K N -0.559 119.725 120.400 -0.193 0.000 2.155 127 K HA -0.079 4.241 4.320 0.000 0.000 0.203 127 K C 1.920 178.474 176.600 -0.075 0.000 1.052 127 K CA 1.629 57.836 56.287 -0.132 0.000 0.948 127 K CB -0.243 32.194 32.500 -0.105 0.000 0.728 127 K HN 0.695 nan 8.250 nan 0.000 0.448 128 T N -1.076 113.438 114.554 -0.066 0.000 3.129 128 T HA 0.038 4.388 4.350 0.000 0.000 0.251 128 T C 0.854 175.560 174.700 0.010 0.000 1.117 128 T CA -0.214 61.877 62.100 -0.016 0.000 1.034 128 T CB 0.003 68.859 68.868 -0.020 0.000 0.968 128 T HN -0.125 nan 8.240 nan 0.000 0.526 129 R N 1.732 122.209 120.500 -0.039 0.000 2.357 129 R HA 0.297 4.637 4.340 0.000 0.000 0.330 129 R C -1.000 175.299 176.300 -0.002 0.000 1.102 129 R CA -1.849 54.232 56.100 -0.032 0.000 0.974 129 R CB -1.647 28.590 30.300 -0.104 0.000 1.002 129 R HN 0.364 nan 8.270 nan 0.000 0.463 130 F N 5.023 124.916 119.950 -0.095 0.000 2.427 130 F HA 0.476 5.003 4.527 -0.000 0.000 0.352 130 F C 1.238 176.961 175.800 -0.129 0.000 1.100 130 F CA 1.395 59.337 58.000 -0.096 0.000 1.191 130 F CB 0.742 39.699 39.000 -0.072 0.000 1.128 130 F HN 0.876 nan 8.300 nan 0.000 0.533 131 G N 3.319 111.687 108.800 -0.720 0.000 2.512 131 G HA2 -0.196 3.764 3.960 0.000 0.000 0.240 131 G HA3 -0.196 3.764 3.960 0.000 0.000 0.240 131 G C -0.692 173.907 174.900 -0.501 0.000 1.246 131 G CA -0.380 44.380 45.100 -0.566 0.000 0.919 131 G HN 0.837 nan 8.290 nan 0.000 0.577 132 S N 0.634 115.961 115.700 -0.621 0.000 2.586 132 S HA 0.778 5.248 4.470 0.000 0.000 0.274 132 S C 0.773 174.980 174.600 -0.654 0.000 1.281 132 S CA 0.962 58.568 58.200 -0.991 0.000 1.035 132 S CB 1.131 63.183 63.200 -1.913 0.000 0.962 132 S HN 2.254 nan 8.310 nan 0.000 0.512 133 G N 0.853 109.335 108.800 -0.529 0.000 2.360 133 G HA2 0.399 4.359 3.960 0.000 0.000 0.276 133 G HA3 0.399 4.359 3.960 0.000 0.000 0.276 133 G C -2.580 172.244 174.900 -0.126 0.000 1.256 133 G CA -0.874 44.218 45.100 -0.013 0.000 0.890 133 G HN 0.555 nan 8.290 nan 0.000 0.486 134 W N -0.090 121.109 121.300 -0.169 0.000 3.033 134 W HA 0.776 5.436 4.660 -0.000 0.000 0.336 134 W C 0.074 176.203 176.519 -0.650 0.000 1.173 134 W CA -0.098 56.928 57.345 -0.531 0.000 1.185 134 W CB 2.430 31.414 29.460 -0.794 0.000 1.425 134 W HN 0.951 nan 8.180 nan 0.000 0.536 135 A N 1.593 124.025 122.820 -0.646 0.000 2.337 135 A HA 0.916 5.236 4.320 0.000 0.000 0.329 135 A C -1.961 175.252 177.584 -0.619 0.000 1.146 135 A CA -0.559 51.096 52.037 -0.638 0.000 0.800 135 A CB 0.658 19.125 19.000 -0.888 0.000 1.220 135 A HN 0.656 nan 8.150 nan 0.000 0.472 136 W N 0.949 122.286 121.300 0.062 0.000 2.936 136 W HA 0.568 5.228 4.660 -0.000 0.000 0.338 136 W C -0.756 176.060 176.519 0.494 0.000 1.121 136 W CA -0.627 56.909 57.345 0.318 0.000 1.209 136 W CB 1.925 31.500 29.460 0.192 0.000 1.420 136 W HN 0.561 nan 8.180 nan 0.000 0.516 137 L N 4.777 126.512 121.223 0.853 0.000 2.272 137 L HA 0.775 5.115 4.340 0.000 0.000 0.289 137 L C -0.407 176.761 176.870 0.497 0.000 1.032 137 L CA -0.781 54.470 54.840 0.684 0.000 0.810 137 L CB 0.514 42.950 42.059 0.628 0.000 1.205 137 L HN 0.319 nan 8.230 nan 0.000 0.422 138 V N 2.934 123.091 119.914 0.406 0.000 3.046 138 V HA 0.728 4.848 4.120 0.000 0.000 0.316 138 V C -0.572 175.667 176.094 0.243 0.000 1.104 138 V CA -0.884 61.577 62.300 0.268 0.000 1.006 138 V CB 1.826 33.756 31.823 0.177 0.000 1.058 138 V HN 0.420 nan 8.190 nan 0.000 0.440 139 V N 2.349 122.377 119.914 0.189 0.000 2.350 139 V HA 0.724 4.844 4.120 0.000 0.000 0.276 139 V C -0.092 176.063 176.094 0.103 0.000 1.028 139 V CA -0.194 62.209 62.300 0.171 0.000 0.860 139 V CB 0.995 32.922 31.823 0.173 0.000 0.990 139 V HN 1.058 nan 8.190 nan 0.000 0.453 140 K N 3.376 123.832 120.400 0.093 0.000 2.535 140 K HA 0.427 4.747 4.320 0.000 0.000 0.251 140 K C -0.291 176.337 176.600 0.047 0.000 0.942 140 K CA -0.328 55.995 56.287 0.060 0.000 0.798 140 K CB 1.260 33.799 32.500 0.066 0.000 1.267 140 K HN 0.550 nan 8.250 nan 0.000 0.434 141 D N 3.620 124.038 120.400 0.031 0.000 2.751 141 D HA -0.199 4.441 4.640 0.000 0.000 0.233 141 D C 0.439 176.753 176.300 0.023 0.000 1.149 141 D CA 1.929 55.942 54.000 0.022 0.000 0.682 141 D CB -1.085 39.727 40.800 0.020 0.000 1.068 141 D HN 1.145 nan 8.370 nan 0.000 0.429 142 G N -0.386 108.431 108.800 0.030 0.000 2.160 142 G HA2 -0.353 3.607 3.960 0.000 0.000 0.251 142 G HA3 -0.353 3.607 3.960 0.000 0.000 0.251 142 G C 0.203 175.133 174.900 0.051 0.000 1.008 142 G CA 1.042 46.161 45.100 0.033 0.000 0.724 142 G HN 0.517 nan 8.290 nan 0.000 0.514 143 K N -0.998 119.436 120.400 0.057 0.000 2.482 143 K HA 0.688 5.008 4.320 0.000 0.000 0.257 143 K C 0.078 176.721 176.600 0.072 0.000 0.969 143 K CA -1.080 55.233 56.287 0.043 0.000 0.842 143 K CB 1.850 34.348 32.500 -0.004 0.000 1.359 143 K HN 0.071 nan 8.250 nan 0.000 0.441 144 L N 1.252 122.491 121.223 0.027 0.000 2.395 144 L HA 0.360 4.700 4.340 0.000 0.000 0.269 144 L C -0.376 176.549 176.870 0.093 0.000 1.133 144 L CA -0.034 54.862 54.840 0.093 0.000 0.812 144 L CB 0.742 42.846 42.059 0.074 0.000 1.125 144 L HN 0.662 nan 8.230 nan 0.000 0.452 145 D N 0.710 121.312 120.400 0.336 0.000 2.609 145 D HA 0.464 5.104 4.640 0.000 0.000 0.239 145 D C -1.523 175.115 176.300 0.564 0.000 1.229 145 D CA -0.253 53.996 54.000 0.415 0.000 0.808 145 D CB 2.520 43.459 40.800 0.232 0.000 1.448 145 D HN 0.047 nan 8.370 nan 0.000 0.433 146 V N 1.886 122.123 119.914 0.537 0.000 2.417 146 V HA 0.708 4.828 4.120 0.000 0.000 0.291 146 V C 0.023 176.290 176.094 0.289 0.000 1.024 146 V CA -0.536 62.026 62.300 0.436 0.000 0.861 146 V CB 1.240 33.276 31.823 0.356 0.000 0.985 146 V HN 0.527 nan 8.190 nan 0.000 0.436 147 V N 2.086 122.172 119.914 0.286 0.000 3.160 147 V HA 1.006 5.126 4.120 0.000 0.000 0.310 147 V C -0.404 175.837 176.094 0.246 0.000 1.181 147 V CA -0.574 61.864 62.300 0.230 0.000 1.047 147 V CB 2.187 34.145 31.823 0.223 0.000 1.068 147 V HN 0.918 nan 8.190 nan 0.000 0.441 148 S N 0.700 116.518 115.700 0.198 0.000 2.599 148 S HA 0.950 5.420 4.470 0.000 0.000 0.294 148 S C -0.354 174.404 174.600 0.265 0.000 1.094 148 S CA 0.045 58.364 58.200 0.199 0.000 0.931 148 S CB 2.014 65.226 63.200 0.021 0.000 1.093 148 S HN 2.092 nan 8.310 nan 0.000 0.488 149 T N -0.941 113.814 114.554 0.335 0.000 2.906 149 T HA 0.836 5.186 4.350 0.000 0.000 0.295 149 T C -0.119 174.721 174.700 0.232 0.000 1.075 149 T CA -0.728 61.552 62.100 0.301 0.000 1.005 149 T CB 1.220 70.339 68.868 0.420 0.000 1.136 149 T HN 1.295 nan 8.240 nan 0.000 0.498 150 A N 2.428 125.347 122.820 0.166 0.000 2.316 150 A HA 0.692 5.012 4.320 0.000 0.000 0.284 150 A C 0.912 178.612 177.584 0.193 0.000 1.115 150 A CA -0.446 51.658 52.037 0.112 0.000 0.812 150 A CB -0.550 18.488 19.000 0.063 0.000 1.064 150 A HN 1.049 nan 8.150 nan 0.000 0.489 151 N N 0.134 118.922 118.700 0.147 0.000 1.347 151 N HA -0.198 4.542 4.740 0.000 0.000 0.141 151 N C 0.219 176.191 175.510 0.770 0.000 0.677 151 N CA 1.774 55.047 53.050 0.371 0.000 1.016 151 N CB -0.679 37.968 38.487 0.267 0.000 1.268 151 N HN 0.763 nan 8.380 nan 0.000 0.487 152 Q N 1.887 121.990 119.800 0.505 0.000 2.188 152 Q HA 0.234 4.574 4.340 0.000 0.000 0.212 152 Q C -0.858 175.197 176.000 0.091 0.000 0.846 152 Q CA 0.028 55.990 55.803 0.265 0.000 0.989 152 Q CB -0.047 28.691 28.738 -0.000 0.000 1.114 152 Q HN 0.427 nan 8.270 nan 0.000 0.488 153 D N 1.805 122.297 120.400 0.152 0.000 2.423 153 D HA 0.035 4.675 4.640 0.000 0.000 0.238 153 D C 0.093 176.395 176.300 0.004 0.000 1.142 153 D CA 0.577 54.615 54.000 0.062 0.000 0.884 153 D CB 0.688 41.541 40.800 0.089 0.000 1.199 153 D HN -0.047 nan 8.370 nan 0.000 0.438 154 N N 1.142 119.744 118.700 -0.164 0.000 2.225 154 N HA 0.226 4.966 4.740 0.000 0.000 0.298 154 N C -2.377 172.867 175.510 -0.444 0.000 1.076 154 N CA -1.972 50.803 53.050 -0.458 0.000 0.792 154 N CB 2.428 40.626 38.487 -0.481 0.000 1.498 154 N HN -0.171 nan 8.380 nan 0.000 0.474 155 P HA -0.009 nan 4.420 nan 0.000 0.223 155 P C 1.432 178.573 177.300 -0.265 0.000 1.144 155 P CA 0.841 63.710 63.100 -0.385 0.000 0.783 155 P CB 0.371 31.814 31.700 -0.428 0.000 0.771 156 L N -2.049 118.992 121.223 -0.304 0.000 2.191 156 L HA -0.120 4.220 4.340 0.000 0.000 0.212 156 L C 2.307 179.094 176.870 -0.138 0.000 1.103 156 L CA 1.249 55.972 54.840 -0.196 0.000 0.769 156 L CB -0.745 41.192 42.059 -0.204 0.000 0.908 156 L HN 0.029 nan 8.230 nan 0.000 0.438 157 M N -0.675 118.838 119.600 -0.144 0.000 2.374 157 M HA 0.039 4.519 4.480 0.000 0.000 0.264 157 M C 1.073 177.333 176.300 -0.068 0.000 1.067 157 M CA 0.902 56.146 55.300 -0.095 0.000 1.103 157 M CB -0.373 32.175 32.600 -0.087 0.000 1.402 157 M HN 0.373 nan 8.290 nan 0.000 0.444 158 G N 0.254 109.010 108.800 -0.073 0.000 2.707 158 G HA2 -0.200 3.760 3.960 0.000 0.000 0.686 158 G HA3 -0.200 3.760 3.960 0.000 0.000 0.686 158 G C -0.002 174.879 174.900 -0.033 0.000 1.315 158 G CA -0.134 44.937 45.100 -0.047 0.000 0.832 158 G HN 0.385 nan 8.290 nan 0.000 0.573 159 E N 0.015 120.203 120.200 -0.019 0.000 2.058 159 E HA -0.154 4.196 4.350 0.000 0.000 0.194 159 E C 2.930 179.528 176.600 -0.003 0.000 0.997 159 E CA 2.145 58.541 56.400 -0.007 0.000 0.801 159 E CB -0.249 29.451 29.700 0.000 0.000 0.746 159 E HN 1.035 nan 8.360 nan 0.000 0.450 160 A N 0.623 123.440 122.820 -0.005 0.000 1.908 160 A HA -0.200 4.120 4.320 0.000 0.000 0.218 160 A C 2.093 179.676 177.584 -0.001 0.000 1.181 160 A CA 1.564 53.599 52.037 -0.002 0.000 0.627 160 A CB -0.477 18.521 19.000 -0.003 0.000 0.818 160 A HN 0.292 nan 8.150 nan 0.000 0.445 161 I N -1.345 119.220 120.570 -0.007 0.000 2.385 161 I HA -0.037 4.133 4.170 0.000 0.000 0.244 161 I C 2.650 178.769 176.117 0.002 0.000 1.089 161 I CA 0.985 62.281 61.300 -0.005 0.000 1.410 161 I CB -0.117 37.874 38.000 -0.016 0.000 1.117 161 I HN 0.283 nan 8.210 nan 0.000 0.429 162 A N -0.145 122.671 122.820 -0.007 0.000 2.195 162 A HA 0.344 4.664 4.320 0.000 0.000 0.210 162 A C 1.914 179.512 177.584 0.023 0.000 1.165 162 A CA 0.813 52.853 52.037 0.004 0.000 0.806 162 A CB -0.406 18.574 19.000 -0.033 0.000 0.847 162 A HN 0.569 nan 8.150 nan 0.000 0.482 163 G N -1.447 107.363 108.800 0.016 0.000 2.267 163 G HA2 -0.196 3.764 3.960 0.000 0.000 0.257 163 G HA3 -0.196 3.764 3.960 0.000 0.000 0.257 163 G C 0.534 175.451 174.900 0.028 0.000 0.998 163 G CA 0.952 46.067 45.100 0.025 0.000 0.620 163 G HN 1.917 nan 8.290 nan 0.000 0.529 164 V N -2.431 117.496 119.914 0.021 0.000 3.181 164 V HA 1.009 5.129 4.120 0.000 0.000 0.308 164 V C -0.104 175.982 176.094 -0.013 0.000 1.214 164 V CA 0.368 62.682 62.300 0.023 0.000 1.053 164 V CB 1.707 33.563 31.823 0.055 0.000 1.069 164 V HN 1.775 nan 8.190 nan 0.000 0.441 165 S N -0.525 115.169 115.700 -0.011 0.000 2.720 165 S HA 1.060 5.530 4.470 0.000 0.000 0.287 165 S C 0.025 174.606 174.600 -0.031 0.000 1.168 165 S CA -0.176 58.001 58.200 -0.040 0.000 0.832 165 S CB 1.153 64.338 63.200 -0.024 0.000 1.166 165 S HN 3.003 nan 8.310 nan 0.000 0.493 166 G N -0.318 108.455 108.800 -0.045 0.000 2.392 166 G HA2 0.269 4.229 3.960 0.000 0.000 0.677 166 G HA3 0.269 4.229 3.960 0.000 0.000 0.677 166 G C -0.926 173.938 174.900 -0.060 0.000 1.334 166 G CA -0.495 44.593 45.100 -0.020 0.000 0.961 166 G HN 1.066 nan 8.290 nan 0.000 0.616 167 T N 3.362 117.905 114.554 -0.018 0.000 2.733 167 T HA 0.601 4.951 4.350 0.000 0.000 0.294 167 T C -2.372 172.334 174.700 0.011 0.000 0.956 167 T CA -0.680 61.400 62.100 -0.033 0.000 0.987 167 T CB 1.598 70.464 68.868 -0.002 0.000 0.920 167 T HN 0.441 nan 8.240 nan 0.000 0.470 168 P HA 0.281 nan 4.420 nan 0.000 0.276 168 P C 0.594 177.993 177.300 0.164 0.000 1.230 168 P CA -0.421 62.726 63.100 0.079 0.000 0.776 168 P CB 0.473 32.115 31.700 -0.097 0.000 0.888 169 I N 0.133 120.861 120.570 0.264 0.000 4.288 169 I HA 0.439 4.609 4.170 0.000 0.000 0.331 169 I C -0.238 176.035 176.117 0.261 0.000 1.322 169 I CA 0.027 61.472 61.300 0.241 0.000 1.149 169 I CB 0.457 38.612 38.000 0.258 0.000 1.112 169 I HN 0.080 nan 8.210 nan 0.000 0.403 170 L N 1.341 122.782 121.223 0.363 0.000 2.513 170 L HA 0.933 5.273 4.340 0.000 0.000 0.261 170 L C -0.874 176.325 176.870 0.548 0.000 0.945 170 L CA -0.192 54.863 54.840 0.359 0.000 0.848 170 L CB 2.037 44.238 42.059 0.237 0.000 1.334 170 L HN 0.139 nan 8.230 nan 0.000 0.407 171 G N 2.214 111.297 108.800 0.472 0.000 2.660 171 G HA2 0.640 4.600 3.960 0.000 0.000 0.294 171 G HA3 0.640 4.600 3.960 0.000 0.000 0.294 171 G C -2.195 172.839 174.900 0.223 0.000 1.369 171 G CA -0.553 44.693 45.100 0.243 0.000 0.912 171 G HN 0.757 nan 8.290 nan 0.000 0.479 172 V N 0.554 120.371 119.914 -0.161 0.000 2.604 172 V HA 0.571 4.691 4.120 0.000 0.000 0.305 172 V C -1.177 174.300 176.094 -1.028 0.000 1.043 172 V CA -0.849 61.067 62.300 -0.639 0.000 0.888 172 V CB 1.901 33.094 31.823 -1.049 0.000 0.995 172 V HN 0.744 nan 8.190 nan 0.000 0.429 173 D N 4.026 123.456 120.400 -1.616 0.000 2.325 173 D HA 0.216 4.856 4.640 0.000 0.000 0.251 173 D C 0.614 176.395 176.300 -0.865 0.000 1.196 173 D CA 0.211 52.987 54.000 -2.039 0.000 0.866 173 D CB 1.719 41.276 40.800 -2.073 0.000 1.101 173 D HN 0.525 nan 8.370 nan 0.000 0.476 174 V N 1.535 121.029 119.914 -0.700 0.000 3.214 174 V HA 0.372 4.492 4.120 0.000 0.000 0.330 174 V C 0.233 176.217 176.094 -0.183 0.000 1.403 174 V CA -0.958 61.190 62.300 -0.254 0.000 1.143 174 V CB -1.128 30.547 31.823 -0.247 0.000 1.098 174 V HN 0.273 nan 8.190 nan 0.000 0.463 175 W N 1.712 122.631 121.300 -0.635 0.000 2.231 175 W HA 0.261 4.921 4.660 -0.000 0.000 0.341 175 W C 1.573 177.619 176.519 -0.788 0.000 1.298 175 W CA 0.302 57.224 57.345 -0.705 0.000 1.266 175 W CB 0.230 29.042 29.460 -1.080 0.000 1.172 175 W HN 0.284 nan 8.180 nan 0.000 0.568 176 E N 0.719 120.589 120.200 -0.551 0.000 2.209 176 E HA -0.293 4.057 4.350 0.000 0.000 0.196 176 E C 1.995 178.201 176.600 -0.657 0.000 0.993 176 E CA 1.608 57.517 56.400 -0.818 0.000 0.819 176 E CB -0.252 29.118 29.700 -0.550 0.000 0.745 176 E HN 0.658 nan 8.360 nan 0.000 0.477 177 H N -0.718 118.136 119.070 -0.359 0.000 2.489 177 H HA 0.081 4.637 4.556 -0.000 0.000 0.293 177 H C 1.850 176.912 175.328 -0.443 0.000 1.066 177 H CA 0.863 56.686 56.048 -0.374 0.000 1.305 177 H CB -0.042 29.386 29.762 -0.558 0.000 1.386 177 H HN 0.125 nan 8.280 nan 0.000 0.551 178 A N 0.975 123.530 122.820 -0.442 0.000 2.119 178 A HA -0.082 4.238 4.320 0.000 0.000 0.217 178 A C 1.471 178.910 177.584 -0.242 0.000 1.153 178 A CA 1.033 52.906 52.037 -0.274 0.000 0.692 178 A CB -0.603 18.255 19.000 -0.237 0.000 0.799 178 A HN 0.784 nan 8.150 nan 0.000 0.458 179 Y N -7.348 112.729 120.300 -0.372 0.000 2.648 179 Y HA 0.384 4.934 4.550 0.000 0.000 0.270 179 Y C 1.385 177.264 175.900 -0.035 0.000 1.043 179 Y CA -0.678 57.229 58.100 -0.322 0.000 1.238 179 Y CB -0.309 37.612 38.460 -0.898 0.000 1.385 179 Y HN 0.010 nan 8.280 nan 0.000 0.569 180 Y N 1.677 121.783 120.300 -0.323 0.000 2.200 180 Y HA -0.092 4.458 4.550 0.000 0.000 0.290 180 Y C 2.005 177.874 175.900 -0.052 0.000 1.137 180 Y CA 2.068 60.053 58.100 -0.192 0.000 1.163 180 Y CB -0.072 38.227 38.460 -0.267 0.000 0.988 180 Y HN 0.202 nan 8.280 nan 0.000 0.518 181 L N -0.480 120.774 121.223 0.052 0.000 2.083 181 L HA -0.251 4.089 4.340 0.000 0.000 0.209 181 L C 2.102 178.919 176.870 -0.088 0.000 1.083 181 L CA 1.649 56.494 54.840 0.009 0.000 0.752 181 L CB -0.537 41.540 42.059 0.031 0.000 0.899 181 L HN 0.208 nan 8.230 nan 0.000 0.433 182 N N -0.962 117.657 118.700 -0.135 0.000 2.336 182 N HA -0.093 4.647 4.740 0.000 0.000 0.177 182 N C 1.384 176.564 175.510 -0.550 0.000 1.018 182 N CA 1.190 54.016 53.050 -0.375 0.000 0.878 182 N CB 0.195 38.379 38.487 -0.505 0.000 0.997 182 N HN 0.299 nan 8.380 nan 0.000 0.433 183 Y N -0.208 120.070 120.300 -0.036 0.000 2.426 183 Y HA 0.259 4.809 4.550 -0.000 0.000 0.249 183 Y C 0.843 176.631 175.900 -0.186 0.000 1.103 183 Y CA -0.446 57.631 58.100 -0.039 0.000 1.256 183 Y CB 0.415 38.915 38.460 0.067 0.000 1.208 183 Y HN -0.174 nan 8.280 nan 0.000 0.519 184 Q N 0.553 120.123 119.800 -0.384 0.000 1.932 184 Q HA -0.370 3.970 4.340 0.000 0.000 0.407 184 Q C 1.285 176.892 176.000 -0.655 0.000 0.787 184 Q CA 1.920 57.042 55.803 -1.134 0.000 0.852 184 Q CB -1.285 27.073 28.738 -0.635 0.000 3.472 184 Q HN 0.546 nan 8.270 nan 0.000 0.793 185 N N 1.060 119.608 118.700 -0.253 0.000 2.520 185 N HA -0.134 4.606 4.740 0.000 0.000 0.185 185 N C -0.062 175.502 175.510 0.090 0.000 1.068 185 N CA 1.048 54.144 53.050 0.078 0.000 0.911 185 N CB -0.130 38.406 38.487 0.082 0.000 0.961 185 N HN 0.355 nan 8.380 nan 0.000 0.446 186 R N 1.422 121.956 120.500 0.057 0.000 4.556 186 R HA 0.171 4.511 4.340 0.000 0.000 0.197 186 R C 1.337 177.566 176.300 -0.117 0.000 1.791 186 R CA -0.252 55.860 56.100 0.019 0.000 1.526 186 R CB 0.054 30.398 30.300 0.073 0.000 1.410 186 R HN 0.246 nan 8.270 nan 0.000 0.826 187 R N 1.599 121.953 120.500 -0.243 0.000 2.103 187 R HA -0.131 4.209 4.340 0.000 0.000 0.242 187 R C -0.830 175.241 176.300 -0.381 0.000 1.142 187 R CA 1.584 57.328 56.100 -0.593 0.000 0.960 187 R CB -0.558 29.433 30.300 -0.515 0.000 0.858 187 R HN 0.245 nan 8.270 nan 0.000 0.439 188 P HA -0.084 nan 4.420 nan 0.000 0.218 188 P C 0.183 177.372 177.300 -0.183 0.000 1.149 188 P CA 1.286 64.280 63.100 -0.176 0.000 0.817 188 P CB -0.006 31.635 31.700 -0.098 0.000 0.785 189 D N -1.889 118.402 120.400 -0.182 0.000 2.117 189 D HA -0.181 4.459 4.640 0.000 0.000 0.198 189 D C 1.802 177.813 176.300 -0.482 0.000 0.982 189 D CA 1.011 54.908 54.000 -0.172 0.000 0.828 189 D CB -1.110 39.705 40.800 0.023 0.000 0.967 189 D HN 0.187 nan 8.370 nan 0.000 0.464 190 Y N 1.432 121.126 120.300 -1.010 0.000 2.145 190 Y HA -0.144 4.406 4.550 0.000 0.000 0.286 190 Y C 1.915 177.488 175.900 -0.546 0.000 1.145 190 Y CA 1.332 58.717 58.100 -1.192 0.000 1.148 190 Y CB -0.531 37.309 38.460 -1.032 0.000 0.981 190 Y HN -0.068 nan 8.280 nan 0.000 0.507 191 L N -0.103 120.744 121.223 -0.627 0.000 2.093 191 L HA -0.163 4.177 4.340 0.000 0.000 0.208 191 L C 2.829 179.481 176.870 -0.365 0.000 1.085 191 L CA 1.074 55.559 54.840 -0.591 0.000 0.755 191 L CB -1.061 40.758 42.059 -0.400 0.000 0.904 191 L HN 0.333 nan 8.230 nan 0.000 0.435 192 A N 0.270 122.992 122.820 -0.163 0.000 1.877 192 A HA -0.190 4.130 4.320 0.000 0.000 0.216 192 A C 2.540 180.148 177.584 0.040 0.000 1.186 192 A CA 1.848 53.915 52.037 0.050 0.000 0.620 192 A CB -0.746 18.283 19.000 0.049 0.000 0.822 192 A HN 0.392 nan 8.150 nan 0.000 0.443 193 A N -1.404 121.388 122.820 -0.046 0.000 1.969 193 A HA -0.022 4.298 4.320 0.000 0.000 0.218 193 A C 1.984 179.524 177.584 -0.072 0.000 1.169 193 A CA 1.504 53.570 52.037 0.048 0.000 0.635 193 A CB -0.722 18.414 19.000 0.228 0.000 0.810 193 A HN 0.678 nan 8.150 nan 0.000 0.445 194 F N -0.325 119.377 119.950 -0.413 0.000 2.120 194 F HA -0.243 4.284 4.527 0.000 0.000 0.300 194 F C 1.870 177.427 175.800 -0.406 0.000 1.095 194 F CA 1.657 59.348 58.000 -0.515 0.000 1.249 194 F CB -0.637 37.859 39.000 -0.840 0.000 0.995 194 F HN 0.443 nan 8.300 nan 0.000 0.480 195 W N 0.699 121.878 121.300 -0.201 0.000 2.364 195 W HA -0.230 4.430 4.660 0.000 0.000 0.281 195 W C 2.131 178.517 176.519 -0.221 0.000 1.219 195 W CA 0.804 58.033 57.345 -0.192 0.000 1.220 195 W CB -0.733 28.719 29.460 -0.014 0.000 1.127 195 W HN -0.024 nan 8.180 nan 0.000 0.556 196 N N 0.272 118.894 118.700 -0.130 0.000 2.453 196 N HA -0.104 4.636 4.740 0.000 0.000 0.183 196 N C 1.527 176.836 175.510 -0.335 0.000 1.041 196 N CA 1.791 54.658 53.050 -0.306 0.000 0.900 196 N CB -0.278 37.730 38.487 -0.797 0.000 0.961 196 N HN 0.278 nan 8.380 nan 0.000 0.443 197 V N -2.990 116.690 119.914 -0.389 0.000 3.528 197 V HA 0.272 4.392 4.120 0.000 0.000 0.294 197 V C 0.697 176.524 176.094 -0.446 0.000 1.404 197 V CA -0.292 61.802 62.300 -0.344 0.000 1.065 197 V CB -0.089 31.585 31.823 -0.248 0.000 0.904 197 V HN -0.252 nan 8.190 nan 0.000 0.435 198 V N 3.285 122.844 119.914 -0.591 0.000 2.585 198 V HA 0.166 4.286 4.120 0.000 0.000 0.296 198 V C 0.612 176.371 176.094 -0.557 0.000 1.035 198 V CA 0.389 62.244 62.300 -0.742 0.000 1.084 198 V CB 0.630 31.840 31.823 -1.022 0.000 0.953 198 V HN 0.623 nan 8.190 nan 0.000 0.483 199 N N 4.097 122.530 118.700 -0.445 0.000 2.602 199 N HA 0.136 4.876 4.740 0.000 0.000 0.238 199 N C 0.459 175.822 175.510 -0.245 0.000 1.084 199 N CA -0.272 52.638 53.050 -0.234 0.000 0.952 199 N CB 0.330 38.761 38.487 -0.094 0.000 1.244 199 N HN 0.696 nan 8.380 nan 0.000 0.512 200 W N 1.664 122.950 121.300 -0.023 0.000 2.465 200 W HA -0.055 4.605 4.660 0.000 0.000 0.268 200 W C 1.408 177.916 176.519 -0.019 0.000 1.242 200 W CA -0.075 57.250 57.345 -0.033 0.000 1.248 200 W CB 0.318 29.724 29.460 -0.091 0.000 1.118 200 W HN 0.437 nan 8.180 nan 0.000 0.587 201 D N 0.184 120.682 120.400 0.163 0.000 2.104 201 D HA -0.233 4.407 4.640 0.000 0.000 0.194 201 D C 1.866 178.221 176.300 0.093 0.000 0.994 201 D CA 1.782 55.846 54.000 0.108 0.000 0.830 201 D CB -0.422 40.422 40.800 0.072 0.000 0.959 201 D HN 0.137 nan 8.370 nan 0.000 0.452 202 E N 0.285 120.523 120.200 0.063 0.000 2.072 202 E HA -0.097 4.253 4.350 0.000 0.000 0.191 202 E C 1.957 178.605 176.600 0.080 0.000 0.985 202 E CA 0.671 57.105 56.400 0.058 0.000 0.801 202 E CB -0.158 29.564 29.700 0.036 0.000 0.750 202 E HN 0.055 nan 8.360 nan 0.000 0.452 203 V N 0.406 120.363 119.914 0.072 0.000 2.332 203 V HA -0.261 3.859 4.120 0.000 0.000 0.248 203 V C 2.380 178.598 176.094 0.207 0.000 1.055 203 V CA 1.959 64.337 62.300 0.130 0.000 1.038 203 V CB -0.721 31.162 31.823 0.100 0.000 0.651 203 V HN 0.245 nan 8.190 nan 0.000 0.450 204 S N -0.787 115.039 115.700 0.209 0.000 2.368 204 S HA -0.227 4.243 4.470 0.000 0.000 0.225 204 S C 2.035 176.746 174.600 0.185 0.000 1.030 204 S CA 1.739 60.064 58.200 0.208 0.000 0.999 204 S CB -0.282 63.011 63.200 0.155 0.000 0.844 204 S HN 0.599 nan 8.310 nan 0.000 0.459 205 K N 1.078 121.556 120.400 0.130 0.000 2.032 205 K HA -0.087 4.233 4.320 0.000 0.000 0.209 205 K C 2.328 178.985 176.600 0.094 0.000 1.048 205 K CA 1.142 57.485 56.287 0.093 0.000 0.927 205 K CB -0.073 32.470 32.500 0.071 0.000 0.712 205 K HN 0.191 nan 8.250 nan 0.000 0.441 206 R N -0.786 119.785 120.500 0.118 0.000 2.081 206 R HA -0.180 4.160 4.340 0.000 0.000 0.235 206 R C 2.373 178.762 176.300 0.148 0.000 1.131 206 R CA 1.688 57.859 56.100 0.117 0.000 0.960 206 R CB -0.528 29.849 30.300 0.128 0.000 0.856 206 R HN 0.313 nan 8.270 nan 0.000 0.436 207 Y N 1.415 121.757 120.300 0.071 0.000 2.128 207 Y HA -0.245 4.305 4.550 -0.000 0.000 0.284 207 Y C 2.281 178.206 175.900 0.043 0.000 1.154 207 Y CA 1.270 59.409 58.100 0.064 0.000 1.149 207 Y CB -0.610 37.893 38.460 0.072 0.000 0.976 207 Y HN 0.055 nan 8.280 nan 0.000 0.505 208 A N 0.490 123.279 122.820 -0.052 0.000 1.908 208 A HA -0.165 4.155 4.320 0.000 0.000 0.218 208 A C 2.463 179.973 177.584 -0.123 0.000 1.181 208 A CA 2.301 54.257 52.037 -0.136 0.000 0.627 208 A CB -1.553 17.437 19.000 -0.017 0.000 0.818 208 A HN 0.631 nan 8.150 nan 0.000 0.445 209 A N -0.300 122.488 122.820 -0.052 0.000 1.898 209 A HA 0.202 4.522 4.320 0.000 0.000 0.216 209 A C 2.512 180.061 177.584 -0.058 0.000 1.181 209 A CA 1.991 54.005 52.037 -0.039 0.000 0.620 209 A CB -1.027 17.971 19.000 -0.004 0.000 0.819 209 A HN 1.097 nan 8.150 nan 0.000 0.442 210 A N 0.074 122.858 122.820 -0.060 0.000 1.940 210 A HA -0.176 4.144 4.320 0.000 0.000 0.219 210 A C 2.022 179.547 177.584 -0.098 0.000 1.176 210 A CA 1.751 53.758 52.037 -0.051 0.000 0.631 210 A CB -0.448 18.557 19.000 0.008 0.000 0.814 210 A HN 0.541 nan 8.150 nan 0.000 0.446 211 K N -0.596 119.685 120.400 -0.198 0.000 2.442 211 K HA 0.069 4.389 4.320 0.000 0.000 0.198 211 K C 0.993 177.526 176.600 -0.113 0.000 1.042 211 K CA 0.714 56.885 56.287 -0.194 0.000 0.958 211 K CB -0.190 32.116 32.500 -0.323 0.000 0.766 211 K HN 0.487 nan 8.250 nan 0.000 0.474 212 L N 0.718 121.886 121.223 -0.090 0.000 2.640 212 L HA 0.094 4.434 4.340 0.000 0.000 0.230 212 L C 0.094 176.940 176.870 -0.040 0.000 1.123 212 L CA -0.260 54.545 54.840 -0.059 0.000 0.900 212 L CB 0.711 42.739 42.059 -0.052 0.000 1.146 212 L HN -0.172 nan 8.230 nan 0.000 0.484 213 V N 2.441 122.332 119.914 -0.038 0.000 2.455 213 V HA 0.174 4.294 4.120 0.000 0.000 0.273 213 V C -1.542 174.540 176.094 -0.021 0.000 1.045 213 V CA -1.382 60.902 62.300 -0.025 0.000 0.976 213 V CB 0.235 32.044 31.823 -0.023 0.000 0.993 213 V HN 0.136 nan 8.190 nan 0.000 0.475 214 P HA 0.499 nan 4.420 nan 0.000 0.271 214 P C -0.117 177.177 177.300 -0.010 0.000 1.218 214 P CA -0.336 62.756 63.100 -0.012 0.000 0.780 214 P CB 0.995 32.690 31.700 -0.009 0.000 0.901 215 R N 0.000 120.495 120.500 -0.008 0.000 2.786 215 R HA 0.000 4.340 4.340 0.000 0.000 0.208 215 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 215 R CB 0.000 30.297 30.300 -0.006 0.000 0.687 215 R HN 0.000 nan 8.270 nan 0.000 0.535