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 1gn4_1_D DATA FIRST_RESID 2 DATA SEQUENCE AEYTLPDLDW DYGALEPHIS GQINELHHSK HHATYVKGAN DAVAKLEEAR DATA SEQUENCE AKEDHSAILL NEKNLAFNLA GHVNHTIWWK NLSPNGGDKP TGELAAAIAD DATA SEQUENCE AFGSFDKFRA QFHAAATTVQ GSGWAALGWD TLGNKLLIFQ VYDEQTNFPL DATA SEQUENCE GIVPLLLLDM WEHAFYLQYK NVKVDFAKAF WNVVNWADVQ SRYAAATS 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 0.000 177.457 177.584 -0.212 0.000 1.274 2 A CA 0.000 51.964 52.037 -0.121 0.000 0.836 2 A CB 0.000 18.947 19.000 -0.089 0.000 0.831 3 E N -0.420 119.685 120.200 -0.158 0.000 2.345 3 E HA 0.457 4.807 4.350 0.000 0.000 0.259 3 E C -1.120 175.342 176.600 -0.230 0.000 1.117 3 E CA 0.026 56.331 56.400 -0.159 0.000 0.913 3 E CB 0.573 30.247 29.700 -0.044 0.000 1.057 3 E HN 0.461 nan 8.360 nan 0.000 0.432 4 Y N -0.057 120.257 120.300 0.024 0.000 2.408 4 Y HA 0.268 4.818 4.550 0.000 0.000 0.324 4 Y C 0.869 176.760 175.900 -0.015 0.000 1.302 4 Y CA -0.073 58.060 58.100 0.055 0.000 1.384 4 Y CB 1.551 40.005 38.460 -0.011 0.000 1.367 4 Y HN 0.473 nan 8.280 nan 0.000 0.525 5 T N -1.392 113.256 114.554 0.157 0.000 2.802 5 T HA 0.377 4.727 4.350 0.000 0.000 0.311 5 T C -1.652 173.081 174.700 0.056 0.000 1.405 5 T CA -1.027 61.100 62.100 0.045 0.000 1.016 5 T CB 0.913 69.811 68.868 0.049 0.000 1.352 5 T HN 0.513 nan 8.240 nan 0.000 0.498 6 L N 3.219 124.411 121.223 -0.051 0.000 2.361 6 L HA 0.523 4.863 4.340 0.000 0.000 0.278 6 L C -2.088 174.770 176.870 -0.019 0.000 1.113 6 L CA -1.037 53.720 54.840 -0.138 0.000 0.849 6 L CB 0.113 42.011 42.059 -0.268 0.000 1.155 6 L HN 0.552 nan 8.230 nan 0.000 0.452 7 P HA 0.280 nan 4.420 nan 0.000 0.278 7 P C -1.289 176.068 177.300 0.095 0.000 1.258 7 P CA -0.540 62.623 63.100 0.104 0.000 0.811 7 P CB 0.940 32.766 31.700 0.210 0.000 1.063 8 D N 0.015 120.421 120.400 0.011 0.000 2.387 8 D HA 0.351 4.991 4.640 0.000 0.000 0.255 8 D C 0.448 176.583 176.300 -0.274 0.000 1.081 8 D CA -0.359 53.572 54.000 -0.116 0.000 0.994 8 D CB 1.151 41.868 40.800 -0.138 0.000 1.127 8 D HN 0.199 nan 8.370 nan 0.000 0.513 9 L N 0.377 121.234 121.223 -0.610 0.000 2.454 9 L HA 0.218 4.558 4.340 0.000 0.000 0.256 9 L C 0.512 177.024 176.870 -0.598 0.000 1.136 9 L CA -0.386 53.947 54.840 -0.844 0.000 0.804 9 L CB 0.471 41.666 42.059 -1.440 0.000 1.181 9 L HN 0.195 nan 8.230 nan 0.000 0.469 10 D N 0.726 120.766 120.400 -0.601 0.000 2.772 10 D HA 0.219 4.860 4.640 0.000 0.000 0.272 10 D C -0.826 175.449 176.300 -0.040 0.000 1.314 10 D CA 0.248 54.130 54.000 -0.197 0.000 0.835 10 D CB 0.340 41.172 40.800 0.054 0.000 1.080 10 D HN 0.377 nan 8.370 nan 0.000 0.482 11 W N -0.327 120.893 121.300 -0.133 0.000 3.059 11 W HA 0.329 4.989 4.660 0.000 0.000 0.329 11 W C -1.331 175.071 176.519 -0.195 0.000 1.246 11 W CA -0.873 56.403 57.345 -0.115 0.000 1.190 11 W CB 0.065 29.494 29.460 -0.052 0.000 1.423 11 W HN -0.237 nan 8.180 nan 0.000 0.571 12 D N 0.057 120.554 120.400 0.161 0.000 2.264 12 D HA 0.252 4.892 4.640 0.000 0.000 0.249 12 D C 0.895 177.281 176.300 0.143 0.000 1.070 12 D CA -0.215 53.753 54.000 -0.053 0.000 0.912 12 D CB 0.979 41.781 40.800 0.003 0.000 1.193 12 D HN 0.227 nan 8.370 nan 0.000 0.427 13 Y N 1.813 122.164 120.300 0.085 0.000 2.215 13 Y HA -0.111 4.439 4.550 0.000 0.000 0.282 13 Y C 2.360 178.404 175.900 0.239 0.000 1.207 13 Y CA 1.631 59.822 58.100 0.152 0.000 1.196 13 Y CB -0.648 37.850 38.460 0.063 0.000 0.969 13 Y HN 0.572 nan 8.280 nan 0.000 0.528 14 G N -1.537 107.448 108.800 0.308 0.000 3.189 14 G HA2 0.243 4.204 3.960 0.000 0.000 0.225 14 G HA3 0.243 4.204 3.960 0.000 0.000 0.225 14 G C 1.665 176.681 174.900 0.194 0.000 1.159 14 G CA 0.370 45.609 45.100 0.232 0.000 0.763 14 G HN 0.438 nan 8.290 nan 0.000 0.549 15 A N 0.549 123.512 122.820 0.240 0.000 2.070 15 A HA 0.118 4.439 4.320 0.000 0.000 0.220 15 A C 1.967 179.555 177.584 0.008 0.000 1.159 15 A CA 0.655 52.764 52.037 0.120 0.000 0.656 15 A CB -0.173 18.928 19.000 0.169 0.000 0.800 15 A HN 0.391 nan 8.150 nan 0.000 0.453 16 L N -0.040 121.201 121.223 0.030 0.000 2.628 16 L HA 0.126 4.466 4.340 0.000 0.000 0.229 16 L C 0.069 177.016 176.870 0.130 0.000 1.137 16 L CA -0.340 54.518 54.840 0.030 0.000 0.909 16 L CB -0.298 41.768 42.059 0.012 0.000 1.137 16 L HN 0.306 nan 8.230 nan 0.000 0.470 17 E N 2.347 122.605 120.200 0.096 0.000 2.390 17 E HA 0.078 4.428 4.350 0.000 0.000 0.261 17 E C -1.545 175.018 176.600 -0.061 0.000 1.076 17 E CA -1.231 55.197 56.400 0.046 0.000 0.905 17 E CB 0.734 30.464 29.700 0.049 0.000 0.984 17 E HN 0.014 nan 8.360 nan 0.000 0.427 18 P HA 0.074 nan 4.420 nan 0.000 0.253 18 P C 0.279 177.505 177.300 -0.124 0.000 1.459 18 P CA 0.387 63.399 63.100 -0.145 0.000 0.908 18 P CB 0.227 31.810 31.700 -0.196 0.000 1.470 19 H N -0.168 118.997 119.070 0.160 0.000 2.520 19 H HA 0.331 4.887 4.556 0.000 0.000 0.279 19 H C 0.829 176.386 175.328 0.382 0.000 0.990 19 H CA 0.549 56.751 56.048 0.257 0.000 1.288 19 H CB 1.107 30.968 29.762 0.166 0.000 1.446 19 H HN 0.207 nan 8.280 nan 0.000 0.538 20 I N 1.099 121.916 120.570 0.412 0.000 2.611 20 I HA 0.046 4.216 4.170 0.000 0.000 0.287 20 I C -0.280 176.029 176.117 0.320 0.000 1.184 20 I CA -0.359 61.219 61.300 0.464 0.000 1.054 20 I CB 2.158 40.481 38.000 0.537 0.000 1.257 20 I HN -0.116 nan 8.210 nan 0.000 0.435 21 S N 3.148 118.997 115.700 0.250 0.000 2.566 21 S HA 0.052 4.522 4.470 0.000 0.000 0.280 21 S C 1.300 176.040 174.600 0.234 0.000 1.343 21 S CA 0.303 58.614 58.200 0.184 0.000 1.036 21 S CB 1.120 64.392 63.200 0.120 0.000 0.866 21 S HN 0.896 nan 8.310 nan 0.000 0.526 22 G N 0.300 109.219 108.800 0.198 0.000 2.712 22 G HA2 -0.088 3.872 3.960 0.000 0.000 0.212 22 G HA3 -0.088 3.872 3.960 0.000 0.000 0.212 22 G C 1.104 176.097 174.900 0.155 0.000 1.142 22 G CA 0.066 45.306 45.100 0.234 0.000 0.789 22 G HN 0.702 nan 8.290 nan 0.000 0.535 23 Q N -0.157 119.717 119.800 0.123 0.000 2.020 23 Q HA -0.014 4.326 4.340 0.000 0.000 0.198 23 Q C 2.463 178.517 176.000 0.089 0.000 0.974 23 Q CA 0.878 56.725 55.803 0.074 0.000 0.829 23 Q CB -0.140 28.637 28.738 0.066 0.000 0.894 23 Q HN 0.514 nan 8.270 nan 0.000 0.433 24 I N 1.422 122.081 120.570 0.149 0.000 2.127 24 I HA -0.331 3.839 4.170 0.000 0.000 0.241 24 I C 1.957 178.261 176.117 0.311 0.000 1.075 24 I CA 1.071 62.496 61.300 0.208 0.000 1.334 24 I CB -0.478 37.680 38.000 0.264 0.000 1.040 24 I HN 0.251 nan 8.210 nan 0.000 0.405 25 N N 0.534 119.469 118.700 0.392 0.000 2.184 25 N HA -0.263 4.477 4.740 0.000 0.000 0.190 25 N C 1.729 177.254 175.510 0.026 0.000 1.011 25 N CA 1.405 54.741 53.050 0.476 0.000 0.867 25 N CB -0.322 38.517 38.487 0.587 0.000 0.993 25 N HN 0.501 nan 8.380 nan 0.000 0.433 26 E N 0.304 120.321 120.200 -0.305 0.000 2.072 26 E HA -0.015 4.335 4.350 0.000 0.000 0.190 26 E C 2.009 178.451 176.600 -0.264 0.000 0.982 26 E CA 0.404 56.349 56.400 -0.759 0.000 0.803 26 E CB 0.058 29.481 29.700 -0.461 0.000 0.755 26 E HN 0.243 nan 8.360 nan 0.000 0.453 27 L N -0.268 120.930 121.223 -0.042 0.000 2.072 27 L HA -0.150 4.190 4.340 0.000 0.000 0.205 27 L C 2.547 179.523 176.870 0.177 0.000 1.079 27 L CA 1.314 56.172 54.840 0.030 0.000 0.752 27 L CB -0.458 41.640 42.059 0.065 0.000 0.906 27 L HN 0.313 nan 8.230 nan 0.000 0.436 28 H N -1.470 117.713 119.070 0.189 0.000 2.290 28 H HA -0.240 4.316 4.556 0.000 0.000 0.298 28 H C 2.432 178.019 175.328 0.432 0.000 1.087 28 H CA 1.720 57.966 56.048 0.330 0.000 1.291 28 H CB 0.215 30.311 29.762 0.558 0.000 1.369 28 H HN 0.327 nan 8.280 nan 0.000 0.492 29 H N -0.709 118.584 119.070 0.371 0.000 2.333 29 H HA -0.070 4.486 4.556 0.000 0.000 0.302 29 H C 2.435 177.825 175.328 0.103 0.000 1.075 29 H CA 1.454 57.623 56.048 0.201 0.000 1.348 29 H CB 0.033 29.643 29.762 -0.254 0.000 1.393 29 H HN 0.246 nan 8.280 nan 0.000 0.509 30 S N -0.388 115.360 115.700 0.081 0.000 2.368 30 S HA -0.062 4.408 4.470 0.000 0.000 0.224 30 S C 1.927 176.487 174.600 -0.066 0.000 1.029 30 S CA 0.976 59.173 58.200 -0.004 0.000 0.988 30 S CB 0.164 63.365 63.200 0.001 0.000 0.838 30 S HN 0.266 nan 8.310 nan 0.000 0.462 31 K N 0.701 121.048 120.400 -0.088 0.000 2.107 31 K HA 0.195 4.515 4.320 0.000 0.000 0.211 31 K C 2.017 178.464 176.600 -0.254 0.000 1.024 31 K CA 1.050 57.203 56.287 -0.224 0.000 0.953 31 K CB -1.478 30.810 32.500 -0.354 0.000 0.831 31 K HN 0.428 nan 8.250 nan 0.000 0.454 32 H N 0.282 119.243 119.070 -0.182 0.000 2.255 32 H HA -0.205 4.351 4.556 0.000 0.000 0.290 32 H C 2.279 177.420 175.328 -0.312 0.000 1.087 32 H CA 2.244 58.089 56.048 -0.337 0.000 1.213 32 H CB -0.600 28.885 29.762 -0.461 0.000 1.349 32 H HN 0.488 nan 8.280 nan 0.000 0.487 33 H N 0.463 119.480 119.070 -0.089 0.000 2.421 33 H HA -0.034 4.522 4.556 0.000 0.000 0.298 33 H C 2.300 177.596 175.328 -0.053 0.000 1.087 33 H CA 0.698 56.724 56.048 -0.036 0.000 1.330 33 H CB 0.198 30.026 29.762 0.111 0.000 1.388 33 H HN 0.374 nan 8.280 nan 0.000 0.526 34 A N -0.005 122.802 122.820 -0.021 0.000 1.883 34 A HA -0.209 4.111 4.320 0.000 0.000 0.217 34 A C 2.438 179.967 177.584 -0.090 0.000 1.186 34 A CA 2.216 54.185 52.037 -0.113 0.000 0.624 34 A CB -1.077 17.846 19.000 -0.129 0.000 0.822 34 A HN 0.533 nan 8.150 nan 0.000 0.444 35 T N -1.338 113.131 114.554 -0.143 0.000 2.788 35 T HA -0.148 4.203 4.350 0.000 0.000 0.268 35 T C 1.725 176.358 174.700 -0.111 0.000 1.044 35 T CA 1.640 63.648 62.100 -0.155 0.000 1.139 35 T CB -0.436 68.279 68.868 -0.256 0.000 0.867 35 T HN 0.491 nan 8.240 nan 0.000 0.454 36 Y N 1.069 121.340 120.300 -0.048 0.000 2.242 36 Y HA -0.020 4.530 4.550 0.000 0.000 0.291 36 Y C 2.601 178.442 175.900 -0.099 0.000 1.137 36 Y CA -0.322 57.733 58.100 -0.075 0.000 1.181 36 Y CB -0.949 37.472 38.460 -0.065 0.000 0.989 36 Y HN 0.023 nan 8.280 nan 0.000 0.527 37 V N 0.050 119.985 119.914 0.035 0.000 2.626 37 V HA -0.268 3.852 4.120 0.000 0.000 0.252 37 V C 2.285 178.336 176.094 -0.073 0.000 1.067 37 V CA 2.034 64.210 62.300 -0.207 0.000 1.081 37 V CB -0.474 31.210 31.823 -0.232 0.000 0.686 37 V HN 0.271 nan 8.190 nan 0.000 0.468 38 K N 0.802 121.182 120.400 -0.034 0.000 2.103 38 K HA -0.026 4.294 4.320 0.000 0.000 0.204 38 K C 2.094 178.710 176.600 0.027 0.000 1.052 38 K CA 1.509 57.793 56.287 -0.005 0.000 0.945 38 K CB -0.652 31.839 32.500 -0.015 0.000 0.722 38 K HN 0.363 nan 8.250 nan 0.000 0.443 39 G N 0.285 109.110 108.800 0.042 0.000 2.418 39 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 39 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 39 G C 1.611 176.556 174.900 0.075 0.000 1.158 39 G CA 0.895 46.045 45.100 0.084 0.000 0.771 39 G HN 0.436 nan 8.290 nan 0.000 0.545 40 A N 1.363 124.201 122.820 0.030 0.000 1.877 40 A HA -0.108 4.212 4.320 0.000 0.000 0.216 40 A C 2.286 179.931 177.584 0.101 0.000 1.186 40 A CA 1.841 53.868 52.037 -0.017 0.000 0.620 40 A CB -0.510 18.337 19.000 -0.254 0.000 0.822 40 A HN 0.349 nan 8.150 nan 0.000 0.443 41 N N 0.459 119.247 118.700 0.147 0.000 2.223 41 N HA -0.136 4.604 4.740 0.000 0.000 0.185 41 N C 1.053 176.632 175.510 0.116 0.000 1.016 41 N CA 1.564 54.723 53.050 0.181 0.000 0.863 41 N CB -0.417 38.151 38.487 0.135 0.000 0.983 41 N HN 0.461 nan 8.380 nan 0.000 0.429 42 D N 1.001 121.453 120.400 0.087 0.000 2.084 42 D HA -0.026 4.614 4.640 0.000 0.000 0.196 42 D C 1.889 178.239 176.300 0.082 0.000 0.985 42 D CA 1.131 55.175 54.000 0.073 0.000 0.826 42 D CB -0.442 40.396 40.800 0.064 0.000 0.978 42 D HN 0.187 nan 8.370 nan 0.000 0.456 43 A N 0.628 123.503 122.820 0.093 0.000 1.978 43 A HA -0.138 4.182 4.320 0.000 0.000 0.220 43 A C 2.485 180.129 177.584 0.100 0.000 1.170 43 A CA 1.080 53.174 52.037 0.095 0.000 0.636 43 A CB -0.718 18.343 19.000 0.101 0.000 0.810 43 A HN 0.141 nan 8.150 nan 0.000 0.448 44 V N -0.305 119.681 119.914 0.119 0.000 2.261 44 V HA -0.269 3.851 4.120 0.000 0.000 0.246 44 V C 3.067 179.217 176.094 0.093 0.000 1.047 44 V CA 2.087 64.462 62.300 0.126 0.000 1.015 44 V CB -1.113 30.812 31.823 0.171 0.000 0.642 44 V HN 0.622 nan 8.190 nan 0.000 0.446 45 A N -1.010 121.859 122.820 0.081 0.000 1.930 45 A HA -0.179 4.141 4.320 0.000 0.000 0.217 45 A C 2.285 179.902 177.584 0.055 0.000 1.175 45 A CA 1.485 53.557 52.037 0.059 0.000 0.627 45 A CB -0.376 18.655 19.000 0.051 0.000 0.815 45 A HN 0.406 nan 8.150 nan 0.000 0.443 46 K N -0.367 120.069 120.400 0.060 0.000 2.148 46 K HA 0.029 4.349 4.320 0.000 0.000 0.204 46 K C 1.781 178.418 176.600 0.062 0.000 1.050 46 K CA 0.880 57.199 56.287 0.053 0.000 0.942 46 K CB -0.371 32.163 32.500 0.057 0.000 0.724 46 K HN 0.543 nan 8.250 nan 0.000 0.446 47 L N 0.386 121.658 121.223 0.083 0.000 2.217 47 L HA -0.134 4.206 4.340 0.000 0.000 0.211 47 L C 2.274 179.201 176.870 0.094 0.000 1.107 47 L CA 0.876 55.783 54.840 0.113 0.000 0.783 47 L CB -0.231 41.900 42.059 0.119 0.000 0.919 47 L HN 0.118 nan 8.230 nan 0.000 0.442 48 E N 0.238 120.480 120.200 0.070 0.000 2.077 48 E HA -0.269 4.081 4.350 0.000 0.000 0.193 48 E C 2.131 178.749 176.600 0.030 0.000 0.989 48 E CA 1.308 57.739 56.400 0.052 0.000 0.800 48 E CB 0.083 29.808 29.700 0.042 0.000 0.746 48 E HN 0.401 nan 8.360 nan 0.000 0.452 49 E N -0.201 120.012 120.200 0.022 0.000 2.047 49 E HA -0.192 4.158 4.350 0.000 0.000 0.191 49 E C 1.991 178.572 176.600 -0.031 0.000 0.987 49 E CA 0.993 57.393 56.400 -0.001 0.000 0.799 49 E CB -0.179 29.523 29.700 0.004 0.000 0.752 49 E HN 0.269 nan 8.360 nan 0.000 0.449 50 A N 1.441 124.237 122.820 -0.039 0.000 1.978 50 A HA -0.184 4.136 4.320 0.000 0.000 0.220 50 A C 2.214 179.643 177.584 -0.259 0.000 1.170 50 A CA 1.449 53.387 52.037 -0.165 0.000 0.636 50 A CB -0.529 18.392 19.000 -0.131 0.000 0.810 50 A HN 0.201 nan 8.150 nan 0.000 0.448 51 R N -0.998 119.460 120.500 -0.069 0.000 2.092 51 R HA -0.045 4.295 4.340 0.000 0.000 0.231 51 R C 2.344 178.629 176.300 -0.025 0.000 1.119 51 R CA 1.169 57.270 56.100 0.003 0.000 0.970 51 R CB -0.254 30.101 30.300 0.091 0.000 0.864 51 R HN 0.532 nan 8.270 nan 0.000 0.440 52 A N 0.848 123.651 122.820 -0.028 0.000 1.984 52 A HA -0.033 4.287 4.320 0.000 0.000 0.214 52 A C 1.487 179.048 177.584 -0.039 0.000 1.173 52 A CA 0.750 52.774 52.037 -0.021 0.000 0.673 52 A CB 0.096 19.089 19.000 -0.012 0.000 0.830 52 A HN 0.121 nan 8.150 nan 0.000 0.453 53 K N 0.369 120.731 120.400 -0.062 0.000 2.487 53 K HA 0.049 4.369 4.320 0.000 0.000 0.192 53 K C -0.552 175.997 176.600 -0.085 0.000 1.027 53 K CA 0.214 56.464 56.287 -0.061 0.000 1.054 53 K CB 0.142 32.607 32.500 -0.058 0.000 0.824 53 K HN 0.387 nan 8.250 nan 0.000 0.510 54 E N 2.028 122.155 120.200 -0.121 0.000 2.228 54 E HA -0.197 4.153 4.350 0.000 0.000 0.213 54 E C -0.732 175.772 176.600 -0.161 0.000 1.282 54 E CA 0.862 57.182 56.400 -0.133 0.000 0.707 54 E CB -1.221 28.451 29.700 -0.046 0.000 1.150 54 E HN 0.330 nan 8.360 nan 0.000 0.362 55 D N 0.050 120.286 120.400 -0.273 0.000 2.389 55 D HA 0.139 4.779 4.640 0.000 0.000 0.256 55 D C 0.043 176.198 176.300 -0.241 0.000 1.239 55 D CA -0.451 53.445 54.000 -0.174 0.000 0.925 55 D CB 0.367 41.102 40.800 -0.110 0.000 1.145 55 D HN 0.088 nan 8.370 nan 0.000 0.542 56 H N 1.689 120.767 119.070 0.012 0.000 2.568 56 H HA 0.078 4.634 4.556 0.000 0.000 0.302 56 H C 1.776 177.112 175.328 0.013 0.000 1.065 56 H CA 0.305 56.361 56.048 0.014 0.000 1.140 56 H CB 0.316 30.086 29.762 0.014 0.000 1.474 56 H HN 0.410 nan 8.280 nan 0.000 0.545 57 S N 0.461 116.207 115.700 0.076 0.000 2.370 57 S HA -0.114 4.356 4.470 0.000 0.000 0.226 57 S C 1.846 176.480 174.600 0.057 0.000 1.033 57 S CA 0.899 59.131 58.200 0.053 0.000 1.011 57 S CB -0.007 63.209 63.200 0.025 0.000 0.852 57 S HN 0.335 nan 8.310 nan 0.000 0.457 58 A N 0.339 123.196 122.820 0.062 0.000 2.684 58 A HA 0.550 4.870 4.320 0.000 0.000 0.288 58 A C 1.283 178.911 177.584 0.074 0.000 1.337 58 A CA -0.406 51.665 52.037 0.056 0.000 0.946 58 A CB -0.659 18.368 19.000 0.045 0.000 1.093 58 A HN 0.435 nan 8.150 nan 0.000 0.543 59 I N -0.301 120.327 120.570 0.096 0.000 2.113 59 I HA -0.292 3.878 4.170 0.000 0.000 0.242 59 I C 2.094 178.241 176.117 0.050 0.000 1.064 59 I CA 1.606 62.956 61.300 0.084 0.000 1.320 59 I CB -0.331 37.702 38.000 0.055 0.000 1.028 59 I HN 0.488 nan 8.210 nan 0.000 0.406 60 L N -0.748 120.497 121.223 0.037 0.000 2.127 60 L HA -0.208 4.132 4.340 0.000 0.000 0.211 60 L C 2.201 179.090 176.870 0.032 0.000 1.089 60 L CA 1.473 56.329 54.840 0.027 0.000 0.757 60 L CB -0.325 41.746 42.059 0.019 0.000 0.899 60 L HN 0.428 nan 8.230 nan 0.000 0.434 61 L N -1.627 119.619 121.223 0.038 0.000 2.307 61 L HA -0.015 4.325 4.340 0.000 0.000 0.211 61 L C 1.810 178.713 176.870 0.055 0.000 1.099 61 L CA 1.414 56.277 54.840 0.038 0.000 0.816 61 L CB -0.557 41.522 42.059 0.034 0.000 0.952 61 L HN 0.224 nan 8.230 nan 0.000 0.455 62 N N -0.625 118.112 118.700 0.062 0.000 2.171 62 N HA -0.125 4.615 4.740 0.000 0.000 0.184 62 N C 1.187 176.741 175.510 0.074 0.000 1.021 62 N CA 1.029 54.124 53.050 0.075 0.000 0.854 62 N CB 0.081 38.620 38.487 0.087 0.000 0.994 62 N HN 0.359 nan 8.380 nan 0.000 0.426 63 E N 0.950 121.186 120.200 0.060 0.000 2.358 63 E HA -0.115 4.235 4.350 0.000 0.000 0.195 63 E C 1.537 178.177 176.600 0.066 0.000 1.010 63 E CA 0.601 57.034 56.400 0.054 0.000 0.856 63 E CB 0.203 29.922 29.700 0.032 0.000 0.795 63 E HN 0.376 nan 8.360 nan 0.000 0.504 64 K N 0.636 121.076 120.400 0.067 0.000 2.262 64 K HA 0.024 4.344 4.320 0.000 0.000 0.200 64 K C 1.597 178.275 176.600 0.131 0.000 1.049 64 K CA 0.581 56.916 56.287 0.079 0.000 0.979 64 K CB 0.257 32.783 32.500 0.044 0.000 0.773 64 K HN -0.150 nan 8.250 nan 0.000 0.474 65 N N 0.724 119.499 118.700 0.126 0.000 2.333 65 N HA -0.072 4.668 4.740 0.000 0.000 0.178 65 N C 1.470 177.093 175.510 0.188 0.000 1.018 65 N CA 0.618 53.778 53.050 0.183 0.000 0.882 65 N CB -0.012 38.552 38.487 0.127 0.000 0.984 65 N HN 0.201 nan 8.380 nan 0.000 0.434 66 L N 0.603 121.905 121.223 0.132 0.000 2.072 66 L HA 0.126 4.466 4.340 0.000 0.000 0.205 66 L C 1.886 178.811 176.870 0.092 0.000 1.079 66 L CA 1.465 56.365 54.840 0.100 0.000 0.752 66 L CB -0.734 41.376 42.059 0.085 0.000 0.906 66 L HN 0.066 nan 8.230 nan 0.000 0.436 67 A N -1.111 121.778 122.820 0.114 0.000 1.968 67 A HA -0.160 4.160 4.320 0.000 0.000 0.217 67 A C 2.195 179.868 177.584 0.148 0.000 1.169 67 A CA 1.458 53.558 52.037 0.105 0.000 0.638 67 A CB -1.009 18.057 19.000 0.111 0.000 0.812 67 A HN 0.579 nan 8.150 nan 0.000 0.446 68 F N 1.112 121.101 119.950 0.065 0.000 2.128 68 F HA -0.096 4.431 4.527 0.000 0.000 0.295 68 F C 2.022 177.874 175.800 0.087 0.000 1.100 68 F CA 1.859 59.921 58.000 0.103 0.000 1.260 68 F CB -0.131 38.964 39.000 0.158 0.000 1.009 68 F HN 0.168 nan 8.300 nan 0.000 0.476 69 N N 0.705 119.431 118.700 0.043 0.000 2.216 69 N HA -0.115 4.625 4.740 0.000 0.000 0.183 69 N C 1.910 177.332 175.510 -0.146 0.000 1.017 69 N CA 1.155 54.176 53.050 -0.048 0.000 0.861 69 N CB -0.561 37.995 38.487 0.113 0.000 0.986 69 N HN 0.317 nan 8.380 nan 0.000 0.428 70 L N 1.374 122.523 121.223 -0.123 0.000 2.083 70 L HA 0.010 4.350 4.340 0.000 0.000 0.209 70 L C 1.988 178.749 176.870 -0.181 0.000 1.083 70 L CA 1.391 56.118 54.840 -0.187 0.000 0.752 70 L CB -0.811 41.143 42.059 -0.175 0.000 0.899 70 L HN 0.075 nan 8.230 nan 0.000 0.433 71 A N -1.019 121.689 122.820 -0.187 0.000 1.970 71 A HA 0.147 4.468 4.320 0.000 0.000 0.216 71 A C 2.271 179.616 177.584 -0.398 0.000 1.170 71 A CA 0.918 52.819 52.037 -0.227 0.000 0.645 71 A CB -1.175 17.762 19.000 -0.104 0.000 0.816 71 A HN 0.482 nan 8.150 nan 0.000 0.447 72 G N -1.337 107.065 108.800 -0.663 0.000 2.421 72 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 72 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 72 G C 1.522 176.095 174.900 -0.545 0.000 1.143 72 G CA 1.262 45.716 45.100 -1.077 0.000 0.784 72 G HN 0.659 nan 8.290 nan 0.000 0.541 73 H N 0.294 119.085 119.070 -0.464 0.000 2.363 73 H HA 0.084 4.640 4.556 0.000 0.000 0.301 73 H C 2.522 177.772 175.328 -0.130 0.000 1.074 73 H CA 1.193 57.162 56.048 -0.132 0.000 1.354 73 H CB -0.387 29.332 29.762 -0.072 0.000 1.397 73 H HN 0.074 nan 8.280 nan 0.000 0.516 74 V N 1.121 120.846 119.914 -0.316 0.000 2.287 74 V HA -0.275 3.845 4.120 0.000 0.000 0.248 74 V C 1.961 177.838 176.094 -0.362 0.000 1.053 74 V CA 2.191 64.290 62.300 -0.335 0.000 1.027 74 V CB -0.425 31.241 31.823 -0.261 0.000 0.646 74 V HN 0.522 nan 8.190 nan 0.000 0.447 75 N N -0.745 117.667 118.700 -0.480 0.000 2.244 75 N HA -0.123 4.617 4.740 0.000 0.000 0.183 75 N C 1.644 176.829 175.510 -0.542 0.000 1.016 75 N CA 1.218 53.843 53.050 -0.709 0.000 0.866 75 N CB -0.446 37.353 38.487 -1.148 0.000 0.980 75 N HN 0.640 nan 8.380 nan 0.000 0.430 76 H N -0.252 118.573 119.070 -0.408 0.000 2.321 76 H HA 0.016 4.572 4.556 0.000 0.000 0.300 76 H C 1.949 177.085 175.328 -0.321 0.000 1.087 76 H CA 1.775 57.547 56.048 -0.461 0.000 1.319 76 H CB -0.406 28.866 29.762 -0.816 0.000 1.379 76 H HN 0.087 nan 8.280 nan 0.000 0.501 77 T N 0.562 115.113 114.554 -0.005 0.000 2.699 77 T HA -0.144 4.206 4.350 0.000 0.000 0.268 77 T C 2.033 176.826 174.700 0.156 0.000 1.036 77 T CA 1.385 63.627 62.100 0.237 0.000 1.147 77 T CB -0.209 68.667 68.868 0.013 0.000 0.862 77 T HN 0.259 nan 8.240 nan 0.000 0.446 78 I N -0.267 120.313 120.570 0.016 0.000 2.500 78 I HA -0.079 4.091 4.170 0.000 0.000 0.252 78 I C 2.356 178.546 176.117 0.122 0.000 1.142 78 I CA 0.824 62.151 61.300 0.045 0.000 1.451 78 I CB -0.394 37.575 38.000 -0.051 0.000 1.093 78 I HN 0.526 nan 8.210 nan 0.000 0.430 79 W N 1.279 122.490 121.300 -0.148 0.000 2.425 79 W HA -0.192 4.468 4.660 0.000 0.000 0.277 79 W C 1.761 178.309 176.519 0.048 0.000 1.231 79 W CA 0.802 58.110 57.345 -0.062 0.000 1.248 79 W CB -0.340 29.000 29.460 -0.200 0.000 1.117 79 W HN 0.168 nan 8.180 nan 0.000 0.568 80 W N 1.095 122.549 121.300 0.257 0.000 2.409 80 W HA -0.112 4.548 4.660 0.000 0.000 0.299 80 W C 2.379 179.021 176.519 0.205 0.000 1.203 80 W CA 0.460 57.916 57.345 0.185 0.000 1.298 80 W CB -0.446 29.140 29.460 0.210 0.000 1.127 80 W HN -0.389 nan 8.180 nan 0.000 0.528 81 K N 0.363 120.978 120.400 0.358 0.000 2.365 81 K HA -0.049 4.271 4.320 0.000 0.000 0.199 81 K C 0.813 177.496 176.600 0.139 0.000 1.045 81 K CA 0.878 57.314 56.287 0.249 0.000 0.962 81 K CB -0.635 31.974 32.500 0.182 0.000 0.759 81 K HN 0.438 nan 8.250 nan 0.000 0.469 82 N N 0.255 118.998 118.700 0.073 0.000 2.336 82 N HA 0.091 4.831 4.740 0.000 0.000 0.189 82 N C -0.242 175.164 175.510 -0.174 0.000 1.113 82 N CA -0.098 52.928 53.050 -0.041 0.000 0.858 82 N CB 0.374 38.867 38.487 0.011 0.000 0.970 82 N HN -0.013 nan 8.380 nan 0.000 0.471 83 L N -0.241 120.915 121.223 -0.111 0.000 2.342 83 L HA 0.517 4.858 4.340 0.000 0.000 0.271 83 L C -0.390 176.302 176.870 -0.296 0.000 1.008 83 L CA -0.546 54.119 54.840 -0.291 0.000 0.818 83 L CB 2.059 43.945 42.059 -0.288 0.000 1.296 83 L HN -0.173 nan 8.230 nan 0.000 0.427 84 S N 1.152 116.589 115.700 -0.438 0.000 2.543 84 S HA 0.452 4.923 4.470 0.000 0.000 0.274 84 S C -2.436 171.924 174.600 -0.400 0.000 1.149 84 S CA -0.847 57.084 58.200 -0.449 0.000 0.866 84 S CB 1.998 65.073 63.200 -0.208 0.000 1.111 84 S HN 0.286 nan 8.310 nan 0.000 0.457 85 P HA 0.072 nan 4.420 nan 0.000 0.217 85 P C 0.394 177.623 177.300 -0.118 0.000 1.151 85 P CA 0.934 63.898 63.100 -0.227 0.000 0.828 85 P CB 0.037 31.638 31.700 -0.164 0.000 0.788 86 N N -0.456 118.180 118.700 -0.107 0.000 2.295 86 N HA 0.124 4.864 4.740 0.000 0.000 0.221 86 N C 0.938 176.418 175.510 -0.050 0.000 1.129 86 N CA 0.210 53.229 53.050 -0.052 0.000 0.836 86 N CB 0.080 38.549 38.487 -0.031 0.000 1.040 86 N HN 0.098 nan 8.380 nan 0.000 0.494 87 G N -1.227 107.518 108.800 -0.093 0.000 2.537 87 G HA2 0.650 4.610 3.960 0.000 0.000 0.297 87 G HA3 0.650 4.610 3.960 0.000 0.000 0.297 87 G C 0.414 175.292 174.900 -0.038 0.000 1.310 87 G CA 0.107 45.156 45.100 -0.084 0.000 1.027 87 G HN 0.327 nan 8.290 nan 0.000 0.505 88 G N -1.186 107.626 108.800 0.022 0.000 2.384 88 G HA2 0.317 4.277 3.960 0.000 0.000 0.204 88 G HA3 0.317 4.277 3.960 0.000 0.000 0.204 88 G C -0.096 174.951 174.900 0.246 0.000 1.237 88 G CA 0.769 45.932 45.100 0.104 0.000 1.060 88 G HN 1.407 nan 8.290 nan 0.000 0.514 89 D N -1.001 119.482 120.400 0.138 0.000 4.235 89 D HA -0.123 4.517 4.640 0.000 0.000 0.139 89 D C 0.475 176.698 176.300 -0.128 0.000 0.834 89 D CA 2.025 56.034 54.000 0.014 0.000 1.081 89 D CB -0.704 40.085 40.800 -0.018 0.000 0.567 89 D HN 0.842 nan 8.370 nan 0.000 0.575 90 K N 0.008 120.116 120.400 -0.488 0.000 2.556 90 K HA 0.493 4.813 4.320 0.000 0.000 0.274 90 K C -2.835 172.976 176.600 -1.316 0.000 0.966 90 K CA -1.475 54.093 56.287 -1.199 0.000 0.865 90 K CB 2.538 34.335 32.500 -1.173 0.000 1.444 90 K HN 0.159 nan 8.250 nan 0.000 0.433 91 P HA 0.111 nan 4.420 nan 0.000 0.274 91 P C -0.576 176.355 177.300 -0.615 0.000 1.256 91 P CA -0.099 62.371 63.100 -1.050 0.000 0.795 91 P CB 0.724 31.799 31.700 -1.043 0.000 1.038 92 T N -4.448 109.899 114.554 -0.346 0.000 2.841 92 T HA 0.646 4.996 4.350 0.000 0.000 0.296 92 T C 0.349 174.957 174.700 -0.153 0.000 1.166 92 T CA 0.073 62.027 62.100 -0.243 0.000 1.007 92 T CB 1.183 69.948 68.868 -0.173 0.000 1.253 92 T HN 0.787 nan 8.240 nan 0.000 0.511 93 G N 0.910 109.638 108.800 -0.119 0.000 2.528 93 G HA2 -0.277 3.683 3.960 0.000 0.000 0.262 93 G HA3 -0.277 3.683 3.960 0.000 0.000 0.262 93 G C 0.618 175.484 174.900 -0.056 0.000 1.200 93 G CA 0.768 45.827 45.100 -0.068 0.000 0.951 93 G HN 1.027 nan 8.290 nan 0.000 0.566 94 E N -0.751 119.450 120.200 0.003 0.000 2.049 94 E HA -0.165 4.185 4.350 0.000 0.000 0.198 94 E C 2.751 179.324 176.600 -0.046 0.000 1.007 94 E CA 1.664 58.102 56.400 0.064 0.000 0.809 94 E CB -0.172 29.652 29.700 0.208 0.000 0.749 94 E HN 0.375 nan 8.360 nan 0.000 0.450 95 L N 0.797 121.946 121.223 -0.123 0.000 2.013 95 L HA -0.190 4.150 4.340 0.000 0.000 0.212 95 L C 2.213 178.887 176.870 -0.326 0.000 1.073 95 L CA 2.240 56.849 54.840 -0.384 0.000 0.753 95 L CB -0.749 41.170 42.059 -0.234 0.000 0.890 95 L HN 0.090 nan 8.230 nan 0.000 0.432 96 A N -1.269 121.389 122.820 -0.272 0.000 2.070 96 A HA -0.014 4.306 4.320 0.000 0.000 0.220 96 A C 2.329 179.800 177.584 -0.188 0.000 1.159 96 A CA 1.557 53.420 52.037 -0.289 0.000 0.656 96 A CB -0.827 17.976 19.000 -0.328 0.000 0.800 96 A HN 0.546 nan 8.150 nan 0.000 0.453 97 A N -0.542 122.192 122.820 -0.143 0.000 1.984 97 A HA 0.416 4.736 4.320 0.000 0.000 0.214 97 A C 2.403 179.951 177.584 -0.059 0.000 1.173 97 A CA 1.342 53.332 52.037 -0.079 0.000 0.673 97 A CB -0.749 18.223 19.000 -0.048 0.000 0.830 97 A HN 0.832 nan 8.150 nan 0.000 0.453 98 A N 0.556 123.311 122.820 -0.110 0.000 1.858 98 A HA -0.083 4.238 4.320 0.000 0.000 0.216 98 A C 2.039 179.609 177.584 -0.024 0.000 1.190 98 A CA 1.499 53.490 52.037 -0.077 0.000 0.617 98 A CB -0.728 18.112 19.000 -0.267 0.000 0.827 98 A HN 0.449 nan 8.150 nan 0.000 0.443 99 I N -0.194 120.328 120.570 -0.080 0.000 2.315 99 I HA -0.340 3.830 4.170 0.000 0.000 0.251 99 I C 2.743 178.963 176.117 0.171 0.000 1.125 99 I CA 1.289 62.623 61.300 0.057 0.000 1.392 99 I CB -0.284 37.605 38.000 -0.184 0.000 1.065 99 I HN 0.399 nan 8.210 nan 0.000 0.424 100 A N -0.266 122.591 122.820 0.062 0.000 2.072 100 A HA -0.170 4.150 4.320 0.000 0.000 0.216 100 A C 1.912 179.536 177.584 0.067 0.000 1.156 100 A CA 1.384 53.472 52.037 0.085 0.000 0.701 100 A CB -0.334 18.677 19.000 0.018 0.000 0.816 100 A HN 0.405 nan 8.150 nan 0.000 0.458 101 D N 0.105 120.528 120.400 0.039 0.000 2.123 101 D HA 0.044 4.684 4.640 0.000 0.000 0.200 101 D C 1.987 178.277 176.300 -0.016 0.000 0.976 101 D CA 1.447 55.457 54.000 0.017 0.000 0.831 101 D CB -0.121 40.692 40.800 0.022 0.000 0.974 101 D HN 0.270 nan 8.370 nan 0.000 0.469 102 A N -0.880 121.917 122.820 -0.039 0.000 1.897 102 A HA 0.006 4.327 4.320 0.000 0.000 0.215 102 A C 1.443 178.706 177.584 -0.535 0.000 1.181 102 A CA 0.922 52.792 52.037 -0.278 0.000 0.620 102 A CB -0.534 18.270 19.000 -0.326 0.000 0.821 102 A HN 0.331 nan 8.150 nan 0.000 0.443 103 F N -1.850 118.146 119.950 0.076 0.000 2.683 103 F HA 0.418 4.945 4.527 0.000 0.000 0.306 103 F C 1.748 177.589 175.800 0.068 0.000 1.102 103 F CA 0.402 58.462 58.000 0.100 0.000 1.244 103 F CB 0.772 39.891 39.000 0.199 0.000 1.029 103 F HN 0.397 nan 8.300 nan 0.000 0.545 104 G N 0.681 109.574 108.800 0.156 0.000 2.640 104 G HA2 -0.278 3.682 3.960 0.000 0.000 0.226 104 G HA3 -0.278 3.682 3.960 0.000 0.000 0.226 104 G C 0.374 175.340 174.900 0.109 0.000 1.222 104 G CA 0.304 45.465 45.100 0.102 0.000 0.729 104 G HN 0.822 nan 8.290 nan 0.000 0.516 105 S N -1.217 114.576 115.700 0.156 0.000 2.565 105 S HA 0.643 5.113 4.470 0.000 0.000 0.269 105 S C 0.401 175.098 174.600 0.162 0.000 1.153 105 S CA 0.444 58.720 58.200 0.126 0.000 0.835 105 S CB 1.185 64.432 63.200 0.078 0.000 1.122 105 S HN 1.355 nan 8.310 nan 0.000 0.462 106 F N 2.028 121.956 119.950 -0.037 0.000 2.065 106 F HA -0.073 4.454 4.527 0.000 0.000 0.298 106 F C 1.859 177.642 175.800 -0.029 0.000 1.112 106 F CA 2.310 60.261 58.000 -0.080 0.000 1.212 106 F CB -0.306 38.568 39.000 -0.210 0.000 0.975 106 F HN 0.740 nan 8.300 nan 0.000 0.476 107 D N 0.125 120.516 120.400 -0.016 0.000 2.309 107 D HA -0.145 4.495 4.640 0.000 0.000 0.212 107 D C 2.042 178.250 176.300 -0.153 0.000 0.968 107 D CA 0.943 54.838 54.000 -0.175 0.000 0.882 107 D CB -0.122 40.646 40.800 -0.053 0.000 0.918 107 D HN 0.444 nan 8.370 nan 0.000 0.503 108 K N -0.295 120.083 120.400 -0.036 0.000 2.128 108 K HA -0.038 4.282 4.320 0.000 0.000 0.202 108 K C 1.990 178.597 176.600 0.011 0.000 1.050 108 K CA 0.098 56.395 56.287 0.016 0.000 0.966 108 K CB -0.091 32.472 32.500 0.105 0.000 0.759 108 K HN 0.063 nan 8.250 nan 0.000 0.454 109 F N 2.202 122.053 119.950 -0.165 0.000 2.095 109 F HA -0.236 4.291 4.527 0.000 0.000 0.298 109 F C 2.141 177.737 175.800 -0.340 0.000 1.104 109 F CA 1.628 59.370 58.000 -0.431 0.000 1.232 109 F CB -0.200 38.361 39.000 -0.731 0.000 0.987 109 F HN -0.178 nan 8.300 nan 0.000 0.475 110 R N 0.470 120.558 120.500 -0.685 0.000 2.285 110 R HA 0.039 4.379 4.340 0.000 0.000 0.213 110 R C 1.892 177.999 176.300 -0.323 0.000 1.068 110 R CA 0.995 56.634 56.100 -0.768 0.000 1.004 110 R CB -0.425 29.237 30.300 -1.064 0.000 0.873 110 R HN 0.423 nan 8.270 nan 0.000 0.467 111 A N -0.174 122.515 122.820 -0.218 0.000 2.044 111 A HA -0.033 4.287 4.320 0.000 0.000 0.213 111 A C 1.949 179.544 177.584 0.019 0.000 1.169 111 A CA 0.460 52.465 52.037 -0.053 0.000 0.724 111 A CB -0.187 18.784 19.000 -0.048 0.000 0.840 111 A HN 0.467 nan 8.150 nan 0.000 0.463 112 Q N -1.549 118.228 119.800 -0.040 0.000 2.083 112 Q HA -0.108 4.232 4.340 0.000 0.000 0.198 112 Q C 1.758 177.759 176.000 0.001 0.000 0.969 112 Q CA 1.335 57.139 55.803 0.002 0.000 0.838 112 Q CB -0.196 28.563 28.738 0.034 0.000 0.900 112 Q HN 0.609 nan 8.270 nan 0.000 0.436 113 F N 0.343 120.129 119.950 -0.273 0.000 2.171 113 F HA -0.229 4.298 4.527 0.000 0.000 0.300 113 F C 2.196 177.988 175.800 -0.014 0.000 1.090 113 F CA 2.076 59.957 58.000 -0.198 0.000 1.293 113 F CB -0.183 38.614 39.000 -0.338 0.000 1.013 113 F HN 0.279 nan 8.300 nan 0.000 0.486 114 H N -0.386 118.791 119.070 0.180 0.000 2.462 114 H HA 0.112 4.668 4.556 0.000 0.000 0.292 114 H C 1.988 177.311 175.328 -0.010 0.000 1.049 114 H CA 1.192 57.308 56.048 0.113 0.000 1.334 114 H CB -0.146 29.715 29.762 0.164 0.000 1.404 114 H HN 0.217 nan 8.280 nan 0.000 0.544 115 A N 0.258 123.084 122.820 0.010 0.000 1.930 115 A HA 0.160 4.480 4.320 0.000 0.000 0.215 115 A C 2.461 179.980 177.584 -0.107 0.000 1.176 115 A CA 1.025 53.020 52.037 -0.069 0.000 0.632 115 A CB -0.906 18.094 19.000 -0.001 0.000 0.819 115 A HN 0.521 nan 8.150 nan 0.000 0.445 116 A N -0.408 122.347 122.820 -0.109 0.000 2.014 116 A HA 0.344 4.664 4.320 0.000 0.000 0.218 116 A C 2.242 179.725 177.584 -0.168 0.000 1.163 116 A CA 1.523 53.493 52.037 -0.113 0.000 0.652 116 A CB -0.558 18.358 19.000 -0.140 0.000 0.808 116 A HN 0.919 nan 8.150 nan 0.000 0.449 117 A N -0.484 122.180 122.820 -0.261 0.000 2.132 117 A HA 0.133 4.453 4.320 0.000 0.000 0.213 117 A C 1.883 179.329 177.584 -0.230 0.000 1.154 117 A CA 1.615 53.494 52.037 -0.262 0.000 0.753 117 A CB -0.604 18.191 19.000 -0.342 0.000 0.826 117 A HN 0.621 nan 8.150 nan 0.000 0.469 118 T N -3.223 111.170 114.554 -0.268 0.000 3.176 118 T HA 0.138 4.488 4.350 0.000 0.000 0.263 118 T C 0.809 175.413 174.700 -0.161 0.000 1.021 118 T CA 0.773 62.727 62.100 -0.244 0.000 0.905 118 T CB -0.431 68.222 68.868 -0.358 0.000 1.057 118 T HN 0.374 nan 8.240 nan 0.000 0.558 119 T N -1.019 113.461 114.554 -0.123 0.000 3.182 119 T HA 0.417 4.767 4.350 0.000 0.000 0.277 119 T C 0.312 174.972 174.700 -0.066 0.000 1.013 119 T CA -0.381 61.670 62.100 -0.081 0.000 0.900 119 T CB -0.241 68.592 68.868 -0.057 0.000 1.098 119 T HN 0.162 nan 8.240 nan 0.000 0.543 120 V N 2.187 122.058 119.914 -0.071 0.000 2.715 120 V HA 0.189 4.309 4.120 0.000 0.000 0.299 120 V C 0.307 176.323 176.094 -0.130 0.000 1.054 120 V CA -0.130 62.126 62.300 -0.074 0.000 1.077 120 V CB 0.983 32.770 31.823 -0.059 0.000 0.972 120 V HN 0.521 nan 8.190 nan 0.000 0.484 121 Q N 3.134 122.813 119.800 -0.203 0.000 2.466 121 Q HA 0.562 4.902 4.340 0.000 0.000 0.242 121 Q C 0.501 176.360 176.000 -0.236 0.000 1.046 121 Q CA 0.441 56.132 55.803 -0.187 0.000 0.841 121 Q CB 1.332 29.943 28.738 -0.211 0.000 1.193 121 Q HN 1.108 nan 8.270 nan 0.000 0.508 122 G N 1.211 109.884 108.800 -0.211 0.000 2.337 122 G HA2 -0.149 3.811 3.960 0.000 0.000 0.197 122 G HA3 -0.149 3.811 3.960 0.000 0.000 0.197 122 G C -0.797 173.901 174.900 -0.338 0.000 1.238 122 G CA -0.827 44.113 45.100 -0.266 0.000 1.119 122 G HN 0.445 nan 8.290 nan 0.000 0.514 123 S N -0.350 115.041 115.700 -0.516 0.000 2.687 123 S HA 0.935 5.405 4.470 0.000 0.000 0.283 123 S C 0.627 174.960 174.600 -0.445 0.000 1.170 123 S CA 0.652 58.374 58.200 -0.796 0.000 1.008 123 S CB 1.297 63.349 63.200 -1.912 0.000 1.026 123 S HN 2.342 nan 8.310 nan 0.000 0.541 124 G N -0.352 108.299 108.800 -0.248 0.000 2.333 124 G HA2 0.437 4.397 3.960 0.000 0.000 0.288 124 G HA3 0.437 4.397 3.960 0.000 0.000 0.288 124 G C -2.624 172.437 174.900 0.268 0.000 1.286 124 G CA -0.857 44.386 45.100 0.239 0.000 0.865 124 G HN 0.550 nan 8.290 nan 0.000 0.506 125 W N -0.988 120.352 121.300 0.065 0.000 3.018 125 W HA 0.800 5.460 4.660 0.000 0.000 0.352 125 W C 0.012 176.449 176.519 -0.137 0.000 1.230 125 W CA -0.375 56.932 57.345 -0.064 0.000 1.162 125 W CB 1.645 31.048 29.460 -0.095 0.000 1.483 125 W HN 1.087 nan 8.180 nan 0.000 0.584 126 A N 1.016 123.829 122.820 -0.012 0.000 2.304 126 A HA 0.950 5.270 4.320 0.000 0.000 0.323 126 A C -0.980 176.499 177.584 -0.176 0.000 1.195 126 A CA -0.484 51.331 52.037 -0.370 0.000 0.826 126 A CB 0.641 18.942 19.000 -1.165 0.000 1.184 126 A HN 1.027 nan 8.150 nan 0.000 0.496 127 A N 1.888 124.705 122.820 -0.006 0.000 2.422 127 A HA 0.665 4.985 4.320 0.000 0.000 0.302 127 A C -1.222 176.607 177.584 0.409 0.000 1.041 127 A CA -0.447 51.704 52.037 0.191 0.000 0.708 127 A CB 1.177 20.214 19.000 0.061 0.000 1.257 127 A HN 1.528 nan 8.150 nan 0.000 0.414 128 L N 2.237 123.771 121.223 0.520 0.000 2.295 128 L HA 0.852 5.192 4.340 0.000 0.000 0.285 128 L C 0.314 177.450 176.870 0.443 0.000 1.035 128 L CA 0.466 55.636 54.840 0.550 0.000 0.806 128 L CB 1.471 43.886 42.059 0.595 0.000 1.214 128 L HN 0.938 nan 8.230 nan 0.000 0.426 129 G N 3.646 112.745 108.800 0.500 0.000 2.733 129 G HA2 0.374 4.334 3.960 0.000 0.000 0.288 129 G HA3 0.374 4.334 3.960 0.000 0.000 0.288 129 G C -2.351 172.873 174.900 0.539 0.000 1.373 129 G CA -0.588 44.794 45.100 0.470 0.000 0.895 129 G HN 0.700 nan 8.290 nan 0.000 0.479 130 W N 1.841 123.301 121.300 0.267 0.000 2.600 130 W HA 0.504 5.164 4.660 0.000 0.000 0.325 130 W C -1.702 174.932 176.519 0.191 0.000 1.034 130 W CA -0.682 56.800 57.345 0.228 0.000 1.226 130 W CB 2.105 31.684 29.460 0.199 0.000 1.379 130 W HN 0.521 nan 8.180 nan 0.000 0.466 131 D N 3.342 123.508 120.400 -0.390 0.000 2.274 131 D HA 0.125 4.765 4.640 0.000 0.000 0.239 131 D C 1.225 177.102 176.300 -0.704 0.000 1.104 131 D CA -0.037 53.761 54.000 -0.337 0.000 0.840 131 D CB 1.792 42.459 40.800 -0.223 0.000 1.100 131 D HN 0.352 nan 8.370 nan 0.000 0.477 132 T N 1.470 115.812 114.554 -0.354 0.000 3.088 132 T HA -0.075 4.275 4.350 0.000 0.000 0.259 132 T C 1.642 176.261 174.700 -0.134 0.000 1.122 132 T CA 0.032 62.012 62.100 -0.200 0.000 1.095 132 T CB -0.086 68.808 68.868 0.043 0.000 0.930 132 T HN 0.318 nan 8.240 nan 0.000 0.508 133 L N 1.927 123.069 121.223 -0.134 0.000 2.068 133 L HA 0.450 4.790 4.340 0.000 0.000 0.204 133 L C 2.007 178.815 176.870 -0.104 0.000 1.076 133 L CA 1.849 56.642 54.840 -0.078 0.000 0.753 133 L CB -0.843 41.184 42.059 -0.053 0.000 0.910 133 L HN 0.375 nan 8.230 nan 0.000 0.439 134 G N -1.184 107.516 108.800 -0.166 0.000 3.899 134 G HA2 0.096 4.057 3.960 0.000 0.000 0.293 134 G HA3 0.096 4.057 3.960 0.000 0.000 0.293 134 G C -0.119 174.625 174.900 -0.261 0.000 1.054 134 G CA -0.070 44.933 45.100 -0.162 0.000 0.846 134 G HN 0.545 nan 8.290 nan 0.000 0.525 135 N N 0.817 119.251 118.700 -0.443 0.000 2.696 135 N HA -0.211 4.529 4.740 0.000 0.000 0.271 135 N C -0.192 174.820 175.510 -0.829 0.000 0.997 135 N CA 0.995 53.579 53.050 -0.777 0.000 0.801 135 N CB -0.475 37.966 38.487 -0.077 0.000 0.913 135 N HN 0.447 nan 8.380 nan 0.000 0.557 136 K N 0.312 120.144 120.400 -0.947 0.000 2.480 136 K HA 0.511 4.831 4.320 0.000 0.000 0.258 136 K C -0.608 175.886 176.600 -0.177 0.000 0.990 136 K CA -0.926 55.153 56.287 -0.348 0.000 0.857 136 K CB 2.086 34.461 32.500 -0.208 0.000 1.384 136 K HN 0.000 nan 8.250 nan 0.000 0.446 137 L N 3.405 124.727 121.223 0.166 0.000 2.262 137 L HA 0.438 4.778 4.340 0.000 0.000 0.288 137 L C -0.993 175.970 176.870 0.155 0.000 1.035 137 L CA -0.485 54.565 54.840 0.350 0.000 0.820 137 L CB 0.397 42.690 42.059 0.390 0.000 1.204 137 L HN 0.355 nan 8.230 nan 0.000 0.424 138 L N 4.246 125.569 121.223 0.167 0.000 2.309 138 L HA 0.593 4.933 4.340 0.000 0.000 0.261 138 L C -0.547 176.327 176.870 0.006 0.000 1.021 138 L CA -0.697 54.118 54.840 -0.041 0.000 0.823 138 L CB 2.857 44.635 42.059 -0.468 0.000 1.366 138 L HN 0.397 nan 8.230 nan 0.000 0.423 139 I N 0.752 121.311 120.570 -0.018 0.000 2.412 139 I HA 0.428 4.598 4.170 0.000 0.000 0.296 139 I C -1.100 174.870 176.117 -0.245 0.000 0.987 139 I CA -0.222 61.124 61.300 0.078 0.000 1.180 139 I CB 1.415 39.542 38.000 0.212 0.000 1.340 139 I HN 0.283 nan 8.210 nan 0.000 0.455 140 F N 3.175 123.193 119.950 0.114 0.000 2.593 140 F HA 0.437 4.964 4.527 0.000 0.000 0.320 140 F C 0.018 175.827 175.800 0.015 0.000 1.060 140 F CA -0.696 57.343 58.000 0.066 0.000 0.940 140 F CB 1.671 40.718 39.000 0.077 0.000 1.268 140 F HN 0.308 nan 8.300 nan 0.000 0.475 141 Q N 1.863 121.794 119.800 0.219 0.000 2.348 141 Q HA 0.584 4.924 4.340 0.000 0.000 0.265 141 Q C -1.594 174.486 176.000 0.132 0.000 0.998 141 Q CA -0.553 55.333 55.803 0.138 0.000 0.831 141 Q CB 1.703 30.533 28.738 0.153 0.000 1.251 141 Q HN 0.573 nan 8.270 nan 0.000 0.456 142 V N 4.846 124.877 119.914 0.194 0.000 2.567 142 V HA 0.252 4.372 4.120 0.000 0.000 0.289 142 V C -0.704 175.604 176.094 0.356 0.000 1.049 142 V CA -0.370 62.063 62.300 0.221 0.000 0.969 142 V CB 0.827 32.778 31.823 0.212 0.000 0.995 142 V HN 0.651 nan 8.190 nan 0.000 0.471 143 Y N 2.841 123.249 120.300 0.180 0.000 2.360 143 Y HA 0.447 4.997 4.550 0.000 0.000 0.337 143 Y C 0.716 176.731 175.900 0.192 0.000 1.039 143 Y CA -1.262 56.909 58.100 0.118 0.000 1.109 143 Y CB 1.092 39.581 38.460 0.049 0.000 1.201 143 Y HN 0.849 nan 8.280 nan 0.000 0.458 144 D N 0.653 121.248 120.400 0.325 0.000 3.955 144 D HA -0.259 4.381 4.640 0.000 0.000 0.142 144 D C 0.799 177.574 176.300 0.791 0.000 0.877 144 D CA 1.785 56.064 54.000 0.465 0.000 1.100 144 D CB -0.310 40.726 40.800 0.394 0.000 0.533 144 D HN 0.592 nan 8.370 nan 0.000 0.546 145 E N -0.672 119.908 120.200 0.633 0.000 2.505 145 E HA 0.046 4.396 4.350 0.000 0.000 0.212 145 E C 0.654 177.397 176.600 0.239 0.000 0.825 145 E CA 0.501 57.137 56.400 0.393 0.000 1.333 145 E CB 0.284 30.065 29.700 0.135 0.000 1.319 145 E HN 0.525 nan 8.360 nan 0.000 0.658 146 Q N 0.502 120.474 119.800 0.287 0.000 2.155 146 Q HA 0.336 4.676 4.340 0.000 0.000 0.273 146 Q C -0.362 175.635 176.000 -0.004 0.000 0.857 146 Q CA -0.233 55.694 55.803 0.207 0.000 1.116 146 Q CB 0.468 29.307 28.738 0.167 0.000 1.209 146 Q HN -0.197 nan 8.270 nan 0.000 0.460 147 T N 1.036 115.581 114.554 -0.016 0.000 2.883 147 T HA 0.482 4.832 4.350 0.000 0.000 0.301 147 T C -0.401 174.050 174.700 -0.415 0.000 1.158 147 T CA -0.384 61.530 62.100 -0.310 0.000 1.007 147 T CB 1.130 69.990 68.868 -0.014 0.000 1.186 147 T HN 0.216 nan 8.240 nan 0.000 0.499 148 N N 0.462 118.813 118.700 -0.582 0.000 2.995 148 N HA -0.123 4.617 4.740 0.000 0.000 0.247 148 N C -0.937 174.403 175.510 -0.285 0.000 1.129 148 N CA 0.969 53.719 53.050 -0.500 0.000 0.721 148 N CB -1.592 36.395 38.487 -0.833 0.000 1.079 148 N HN 0.661 nan 8.380 nan 0.000 0.553 149 F N -2.828 116.965 119.950 -0.261 0.000 2.741 149 F HA 0.818 5.345 4.527 0.000 0.000 0.311 149 F C -2.551 173.065 175.800 -0.306 0.000 1.149 149 F CA -1.741 56.003 58.000 -0.426 0.000 0.930 149 F CB 0.174 38.752 39.000 -0.704 0.000 1.312 149 F HN -0.218 nan 8.300 nan 0.000 0.450 150 P HA 0.483 nan 4.420 nan 0.000 0.282 150 P C -0.931 176.413 177.300 0.072 0.000 1.259 150 P CA -0.582 62.512 63.100 -0.011 0.000 0.826 150 P CB 1.126 32.832 31.700 0.010 0.000 1.064 151 L N 0.817 122.057 121.223 0.027 0.000 2.467 151 L HA 0.266 4.606 4.340 0.000 0.000 0.270 151 L C 1.499 178.390 176.870 0.034 0.000 1.205 151 L CA 0.968 55.835 54.840 0.045 0.000 0.828 151 L CB -0.248 41.819 42.059 0.014 0.000 1.101 151 L HN 0.815 nan 8.230 nan 0.000 0.479 152 G N 3.112 111.933 108.800 0.034 0.000 2.166 152 G HA2 -0.270 3.691 3.960 0.000 0.000 0.260 152 G HA3 -0.270 3.691 3.960 0.000 0.000 0.260 152 G C 0.266 175.183 174.900 0.029 0.000 0.986 152 G CA -0.302 44.816 45.100 0.030 0.000 0.683 152 G HN 0.366 nan 8.290 nan 0.000 0.527 153 I N 1.067 121.638 120.570 0.001 0.000 2.496 153 I HA 0.242 4.412 4.170 0.000 0.000 0.285 153 I C 0.832 176.956 176.117 0.013 0.000 1.080 153 I CA -0.059 61.241 61.300 0.001 0.000 1.404 153 I CB 1.453 39.365 38.000 -0.146 0.000 1.403 153 I HN -0.113 nan 8.210 nan 0.000 0.539 154 V N 9.621 129.615 119.914 0.132 0.000 2.383 154 V HA 0.260 4.381 4.120 0.000 0.000 0.275 154 V C -2.129 174.055 176.094 0.149 0.000 1.036 154 V CA -1.589 60.794 62.300 0.138 0.000 0.889 154 V CB 1.253 33.210 31.823 0.224 0.000 0.985 154 V HN 0.591 nan 8.190 nan 0.000 0.459 155 P HA 0.367 nan 4.420 nan 0.000 0.281 155 P C 0.133 177.488 177.300 0.090 0.000 1.252 155 P CA -0.070 63.043 63.100 0.021 0.000 0.778 155 P CB 1.462 33.096 31.700 -0.110 0.000 0.895 156 L N 1.976 123.290 121.223 0.152 0.000 2.713 156 L HA 0.346 4.686 4.340 0.000 0.000 0.223 156 L C 0.165 177.135 176.870 0.167 0.000 1.040 156 L CA 0.184 55.128 54.840 0.173 0.000 0.894 156 L CB 0.281 42.489 42.059 0.248 0.000 1.361 156 L HN 0.226 nan 8.230 nan 0.000 0.490 157 L N 1.082 122.440 121.223 0.225 0.000 2.580 157 L HA 0.512 4.852 4.340 0.000 0.000 0.266 157 L C -1.542 175.560 176.870 0.387 0.000 0.955 157 L CA -0.171 54.814 54.840 0.241 0.000 0.886 157 L CB 1.546 43.722 42.059 0.195 0.000 1.263 157 L HN -0.111 nan 8.230 nan 0.000 0.406 158 L N 4.911 126.350 121.223 0.361 0.000 2.325 158 L HA 0.653 4.993 4.340 0.000 0.000 0.278 158 L C -0.958 176.253 176.870 0.568 0.000 1.023 158 L CA -0.925 54.148 54.840 0.388 0.000 0.811 158 L CB 1.908 43.998 42.059 0.052 0.000 1.249 158 L HN 0.599 nan 8.230 nan 0.000 0.431 159 L N 2.532 123.972 121.223 0.361 0.000 2.342 159 L HA 0.430 4.770 4.340 0.000 0.000 0.276 159 L C -0.636 176.114 176.870 -0.199 0.000 0.997 159 L CA -0.274 54.484 54.840 -0.136 0.000 0.838 159 L CB 1.313 43.013 42.059 -0.598 0.000 1.224 159 L HN 0.398 nan 8.230 nan 0.000 0.416 160 D N 5.355 125.224 120.400 -0.885 0.000 2.358 160 D HA 0.132 4.772 4.640 0.000 0.000 0.258 160 D C 0.822 176.717 176.300 -0.675 0.000 1.223 160 D CA 0.038 53.051 54.000 -1.645 0.000 0.886 160 D CB 0.831 40.313 40.800 -2.198 0.000 1.120 160 D HN 0.621 nan 8.370 nan 0.000 0.482 161 M N 1.903 121.207 119.600 -0.492 0.000 2.495 161 M HA 0.109 4.590 4.480 0.000 0.000 0.237 161 M C 0.009 176.289 176.300 -0.033 0.000 1.131 161 M CA -0.368 54.863 55.300 -0.114 0.000 1.032 161 M CB -0.210 32.373 32.600 -0.027 0.000 1.513 161 M HN 0.205 nan 8.290 nan 0.000 0.488 162 W N 2.648 123.588 121.300 -0.600 0.000 2.148 162 W HA 0.044 4.704 4.660 0.000 0.000 0.347 162 W C 1.455 177.500 176.519 -0.790 0.000 1.288 162 W CA 0.036 56.963 57.345 -0.697 0.000 1.252 162 W CB 0.150 28.978 29.460 -1.054 0.000 1.156 162 W HN 0.240 nan 8.180 nan 0.000 0.580 163 E N 0.025 119.912 120.200 -0.521 0.000 2.268 163 E HA -0.226 4.124 4.350 0.000 0.000 0.195 163 E C 1.884 178.016 176.600 -0.779 0.000 0.995 163 E CA 1.257 57.144 56.400 -0.855 0.000 0.836 163 E CB -0.211 29.199 29.700 -0.484 0.000 0.763 163 E HN 0.622 nan 8.360 nan 0.000 0.491 164 H N -1.123 117.691 119.070 -0.425 0.000 2.545 164 H HA 0.169 4.725 4.556 0.000 0.000 0.282 164 H C 1.724 176.739 175.328 -0.522 0.000 1.020 164 H CA 0.655 56.442 56.048 -0.436 0.000 1.243 164 H CB 0.102 29.531 29.762 -0.554 0.000 1.377 164 H HN 0.107 nan 8.280 nan 0.000 0.581 165 A N 1.111 123.640 122.820 -0.484 0.000 2.123 165 A HA 0.067 4.387 4.320 0.000 0.000 0.214 165 A C 1.274 178.642 177.584 -0.360 0.000 1.152 165 A CA 0.581 52.416 52.037 -0.337 0.000 0.728 165 A CB -0.478 18.325 19.000 -0.329 0.000 0.814 165 A HN 0.609 nan 8.150 nan 0.000 0.464 166 F N -6.442 113.237 119.950 -0.451 0.000 2.960 166 F HA 0.412 4.939 4.527 0.000 0.000 0.345 166 F C 0.962 176.691 175.800 -0.118 0.000 1.147 166 F CA -0.960 56.793 58.000 -0.412 0.000 1.099 166 F CB -0.364 38.109 39.000 -0.878 0.000 1.219 166 F HN -0.013 nan 8.300 nan 0.000 0.525 167 Y N 1.226 121.278 120.300 -0.413 0.000 2.263 167 Y HA 0.078 4.629 4.550 0.000 0.000 0.292 167 Y C 2.107 177.984 175.900 -0.038 0.000 1.130 167 Y CA 1.727 59.718 58.100 -0.183 0.000 1.179 167 Y CB 0.030 38.308 38.460 -0.304 0.000 0.998 167 Y HN 0.187 nan 8.280 nan 0.000 0.532 168 L N -0.137 121.140 121.223 0.090 0.000 2.265 168 L HA -0.233 4.107 4.340 0.000 0.000 0.215 168 L C 2.265 179.131 176.870 -0.007 0.000 1.117 168 L CA 1.708 56.589 54.840 0.068 0.000 0.782 168 L CB -0.194 41.899 42.059 0.058 0.000 0.914 168 L HN 0.377 nan 8.230 nan 0.000 0.441 169 Q N -1.563 118.214 119.800 -0.038 0.000 2.462 169 Q HA -0.064 4.276 4.340 0.000 0.000 0.224 169 Q C 1.429 177.256 176.000 -0.288 0.000 0.911 169 Q CA 0.310 55.989 55.803 -0.206 0.000 0.925 169 Q CB 0.255 28.808 28.738 -0.308 0.000 1.063 169 Q HN 0.422 nan 8.270 nan 0.000 0.572 170 Y N 1.080 121.397 120.300 0.029 0.000 2.466 170 Y HA 0.238 4.788 4.550 0.000 0.000 0.272 170 Y C 0.775 176.602 175.900 -0.121 0.000 1.169 170 Y CA 0.002 58.110 58.100 0.012 0.000 1.285 170 Y CB 0.341 38.854 38.460 0.087 0.000 1.078 170 Y HN 0.057 nan 8.280 nan 0.000 0.523 171 K N 0.212 120.473 120.400 -0.232 0.000 1.692 171 K HA -0.360 3.960 4.320 0.000 0.000 0.132 171 K C 0.894 176.971 176.600 -0.872 0.000 1.028 171 K CA 1.981 57.812 56.287 -0.761 0.000 0.304 171 K CB -1.327 31.013 32.500 -0.266 0.000 0.686 171 K HN 0.483 nan 8.250 nan 0.000 0.815 172 N N 1.147 119.652 118.700 -0.325 0.000 2.280 172 N HA 0.028 4.768 4.740 0.000 0.000 0.192 172 N C 0.171 175.698 175.510 0.029 0.000 1.109 172 N CA 0.361 53.393 53.050 -0.029 0.000 0.855 172 N CB 0.504 39.041 38.487 0.084 0.000 0.974 172 N HN 0.123 nan 8.380 nan 0.000 0.482 173 V N 3.242 123.163 119.914 0.012 0.000 2.055 173 V HA 0.021 4.141 4.120 0.000 0.000 0.248 173 V C 1.751 177.773 176.094 -0.120 0.000 1.476 173 V CA -0.290 62.008 62.300 -0.004 0.000 1.417 173 V CB -0.401 31.455 31.823 0.056 0.000 1.465 173 V HN 0.376 nan 8.190 nan 0.000 0.502 174 K N 1.071 121.315 120.400 -0.259 0.000 2.211 174 K HA -0.112 4.208 4.320 0.000 0.000 0.204 174 K C 1.530 177.915 176.600 -0.359 0.000 1.047 174 K CA 1.366 57.289 56.287 -0.607 0.000 0.935 174 K CB -0.331 31.775 32.500 -0.656 0.000 0.728 174 K HN 0.430 nan 8.250 nan 0.000 0.452 175 V N 2.515 122.315 119.914 -0.189 0.000 2.427 175 V HA -0.199 3.921 4.120 0.000 0.000 0.248 175 V C 1.450 177.528 176.094 -0.028 0.000 1.051 175 V CA 2.061 64.317 62.300 -0.072 0.000 1.048 175 V CB -0.505 31.326 31.823 0.015 0.000 0.666 175 V HN 0.331 nan 8.190 nan 0.000 0.456 176 D N -0.657 119.690 120.400 -0.089 0.000 2.269 176 D HA -0.101 4.539 4.640 0.000 0.000 0.208 176 D C 1.706 177.769 176.300 -0.395 0.000 0.963 176 D CA 0.718 54.651 54.000 -0.112 0.000 0.864 176 D CB -0.150 40.634 40.800 -0.026 0.000 0.936 176 D HN 0.481 nan 8.370 nan 0.000 0.505 177 F N 1.450 120.951 119.950 -0.749 0.000 2.234 177 F HA 0.111 4.638 4.527 0.000 0.000 0.296 177 F C 2.041 177.635 175.800 -0.344 0.000 1.089 177 F CA 0.871 58.326 58.000 -0.910 0.000 1.343 177 F CB -0.338 38.220 39.000 -0.737 0.000 1.040 177 F HN -0.072 nan 8.300 nan 0.000 0.498 178 A N 0.209 122.803 122.820 -0.377 0.000 2.015 178 A HA -0.149 4.171 4.320 0.000 0.000 0.219 178 A C 2.237 179.782 177.584 -0.066 0.000 1.163 178 A CA 1.602 53.451 52.037 -0.314 0.000 0.646 178 A CB -0.618 18.303 19.000 -0.133 0.000 0.806 178 A HN 0.440 nan 8.150 nan 0.000 0.448 179 K N -0.457 119.955 120.400 0.021 0.000 2.116 179 K HA 0.107 4.427 4.320 0.000 0.000 0.203 179 K C 2.228 178.893 176.600 0.108 0.000 1.052 179 K CA 0.903 57.273 56.287 0.139 0.000 0.952 179 K CB -0.228 32.318 32.500 0.076 0.000 0.729 179 K HN 0.404 nan 8.250 nan 0.000 0.446 180 A N 0.752 123.573 122.820 0.001 0.000 1.972 180 A HA -0.177 4.143 4.320 0.000 0.000 0.219 180 A C 1.920 179.457 177.584 -0.079 0.000 1.169 180 A CA 1.073 53.135 52.037 0.042 0.000 0.635 180 A CB -0.711 18.409 19.000 0.199 0.000 0.810 180 A HN 0.398 nan 8.150 nan 0.000 0.446 181 F N -0.369 119.340 119.950 -0.401 0.000 2.154 181 F HA -0.230 4.297 4.527 0.000 0.000 0.301 181 F C 1.813 177.363 175.800 -0.417 0.000 1.087 181 F CA 1.368 59.073 58.000 -0.492 0.000 1.274 181 F CB -0.747 37.778 39.000 -0.791 0.000 1.009 181 F HN 0.438 nan 8.300 nan 0.000 0.485 182 W N 0.700 121.874 121.300 -0.209 0.000 2.350 182 W HA -0.218 4.442 4.660 0.000 0.000 0.289 182 W C 1.853 178.191 176.519 -0.302 0.000 1.215 182 W CA 0.921 58.091 57.345 -0.291 0.000 1.236 182 W CB -0.671 28.756 29.460 -0.056 0.000 1.130 182 W HN -0.052 nan 8.180 nan 0.000 0.541 183 N N 0.173 118.778 118.700 -0.157 0.000 2.515 183 N HA -0.052 4.688 4.740 0.000 0.000 0.191 183 N C 0.977 176.283 175.510 -0.340 0.000 1.182 183 N CA 1.239 54.122 53.050 -0.279 0.000 0.879 183 N CB -0.059 38.006 38.487 -0.703 0.000 0.984 183 N HN 0.238 nan 8.380 nan 0.000 0.453 184 V N -4.022 115.652 119.914 -0.400 0.000 3.337 184 V HA 0.278 4.398 4.120 0.000 0.000 0.307 184 V C 0.522 176.324 176.094 -0.487 0.000 1.505 184 V CA -0.427 61.646 62.300 -0.379 0.000 1.072 184 V CB -0.114 31.513 31.823 -0.326 0.000 0.929 184 V HN -0.252 nan 8.190 nan 0.000 0.455 185 V N 3.016 122.554 119.914 -0.627 0.000 2.673 185 V HA 0.143 4.263 4.120 0.000 0.000 0.303 185 V C 0.712 176.442 176.094 -0.607 0.000 1.046 185 V CA 0.683 62.488 62.300 -0.824 0.000 1.126 185 V CB 0.651 31.791 31.823 -1.139 0.000 0.934 185 V HN 0.656 nan 8.190 nan 0.000 0.487 186 N N 3.893 122.297 118.700 -0.494 0.000 2.918 186 N HA 0.169 4.909 4.740 0.000 0.000 0.247 186 N C 0.496 175.885 175.510 -0.202 0.000 1.117 186 N CA -0.446 52.453 53.050 -0.251 0.000 1.005 186 N CB 0.050 38.454 38.487 -0.138 0.000 1.297 186 N HN 0.649 nan 8.380 nan 0.000 0.513 187 W N 2.159 123.432 121.300 -0.045 0.000 2.359 187 W HA -0.161 4.499 4.660 0.000 0.000 0.275 187 W C 2.047 178.555 176.519 -0.019 0.000 1.217 187 W CA 0.870 58.197 57.345 -0.029 0.000 1.196 187 W CB -0.137 29.290 29.460 -0.055 0.000 1.129 187 W HN 0.595 nan 8.180 nan 0.000 0.566 188 A N -0.079 122.848 122.820 0.177 0.000 1.969 188 A HA -0.226 4.094 4.320 0.000 0.000 0.218 188 A C 1.637 179.280 177.584 0.099 0.000 1.169 188 A CA 2.007 54.115 52.037 0.119 0.000 0.635 188 A CB -0.828 18.219 19.000 0.079 0.000 0.810 188 A HN 0.300 nan 8.150 nan 0.000 0.445 189 D N -0.388 120.056 120.400 0.072 0.000 2.117 189 D HA -0.117 4.523 4.640 0.000 0.000 0.198 189 D C 1.824 178.175 176.300 0.085 0.000 0.982 189 D CA 1.593 55.633 54.000 0.067 0.000 0.828 189 D CB -0.042 40.786 40.800 0.047 0.000 0.967 189 D HN 0.160 nan 8.370 nan 0.000 0.464 190 V N 0.460 120.428 119.914 0.091 0.000 2.295 190 V HA -0.277 3.844 4.120 0.000 0.000 0.246 190 V C 2.504 178.706 176.094 0.181 0.000 1.049 190 V CA 1.920 64.303 62.300 0.139 0.000 1.024 190 V CB -0.870 31.047 31.823 0.158 0.000 0.648 190 V HN 0.289 nan 8.190 nan 0.000 0.447 191 Q N 0.008 119.923 119.800 0.192 0.000 2.135 191 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 191 Q C 2.529 178.623 176.000 0.157 0.000 0.981 191 Q CA 1.934 57.845 55.803 0.179 0.000 0.856 191 Q CB -0.341 28.475 28.738 0.130 0.000 0.902 191 Q HN 0.659 nan 8.270 nan 0.000 0.425 192 S N 0.148 115.915 115.700 0.111 0.000 2.406 192 S HA -0.078 4.392 4.470 0.000 0.000 0.228 192 S C 1.805 176.440 174.600 0.058 0.000 1.020 192 S CA 0.602 58.842 58.200 0.068 0.000 0.965 192 S CB 0.091 63.326 63.200 0.059 0.000 0.798 192 S HN 0.255 nan 8.310 nan 0.000 0.488 193 R N -0.827 119.726 120.500 0.088 0.000 2.066 193 R HA -0.044 4.296 4.340 0.000 0.000 0.232 193 R C 2.212 178.551 176.300 0.065 0.000 1.131 193 R CA 1.604 57.749 56.100 0.075 0.000 0.955 193 R CB -0.654 29.705 30.300 0.098 0.000 0.851 193 R HN 0.574 nan 8.270 nan 0.000 0.432 194 Y N 1.226 121.509 120.300 -0.028 0.000 2.256 194 Y HA -0.216 4.334 4.550 0.000 0.000 0.288 194 Y C 2.040 177.825 175.900 -0.191 0.000 1.155 194 Y CA 1.161 59.190 58.100 -0.118 0.000 1.203 194 Y CB -0.320 38.096 38.460 -0.075 0.000 0.980 194 Y HN 0.054 nan 8.280 nan 0.000 0.530 195 A N -0.043 122.631 122.820 -0.243 0.000 1.930 195 A HA 0.092 4.412 4.320 0.000 0.000 0.215 195 A C 2.371 179.788 177.584 -0.278 0.000 1.176 195 A CA 1.307 53.136 52.037 -0.347 0.000 0.632 195 A CB -1.218 17.704 19.000 -0.130 0.000 0.819 195 A HN 0.523 nan 8.150 nan 0.000 0.445 196 A N -0.287 122.435 122.820 -0.164 0.000 2.016 196 A HA 0.339 4.660 4.320 0.000 0.000 0.217 196 A C 2.359 179.852 177.584 -0.150 0.000 1.162 196 A CA 1.462 53.429 52.037 -0.116 0.000 0.662 196 A CB -0.699 18.272 19.000 -0.049 0.000 0.812 196 A HN 0.873 nan 8.150 nan 0.000 0.450 197 A N 0.102 122.791 122.820 -0.219 0.000 1.902 197 A HA -0.066 4.254 4.320 0.000 0.000 0.217 197 A C 1.995 179.351 177.584 -0.380 0.000 1.181 197 A CA 1.995 53.887 52.037 -0.242 0.000 0.623 197 A CB -1.167 17.671 19.000 -0.269 0.000 0.818 197 A HN 0.775 nan 8.150 nan 0.000 0.443 198 T N -2.518 111.655 114.554 -0.635 0.000 3.268 198 T HA 0.546 4.896 4.350 0.000 0.000 0.244 198 T C 0.166 174.711 174.700 -0.259 0.000 0.915 198 T CA 0.185 61.971 62.100 -0.525 0.000 0.935 198 T CB -0.152 68.194 68.868 -0.871 0.000 1.110 198 T HN 0.104 nan 8.240 nan 0.000 0.573 199 S N 0.000 115.608 115.700 -0.153 0.000 2.498 199 S HA 0.000 4.470 4.470 0.000 0.000 0.327 199 S CA 0.000 58.146 58.200 -0.089 0.000 1.107 199 S CB 0.000 63.146 63.200 -0.090 0.000 0.593 199 S HN 0.000 nan 8.310 nan 0.000 0.517