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 2x7s_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS XDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTKYGDFGKA VQQPDGLAVL GIFLKVGSAK DATA SEQUENCE PGLQKVVDVL DSIKTKGKSA DFTNFDPRGL LPESLDYWTY PGSLTTPPLL DATA SEQUENCE ECVTWIVLKE PISVSSEQVL KFRKLNFNGE GEPEELMVDN WRPAQPLKNR DATA SEQUENCE QIKASFK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.346 175.328 0.030 0.000 0.993 4 H CA 0.000 56.054 56.048 0.010 0.000 1.023 4 H CB 0.000 29.716 29.762 -0.076 0.000 1.292 5 W N 5.171 126.313 121.300 -0.262 0.000 2.209 5 W HA 0.485 5.144 4.660 -0.001 0.000 0.344 5 W C -0.576 175.786 176.519 -0.262 0.000 1.285 5 W CA 0.617 57.843 57.345 -0.198 0.000 1.267 5 W CB 0.228 29.524 29.460 -0.273 0.000 1.167 5 W HN 0.721 nan 8.180 nan 0.000 0.574 6 G N 1.715 110.625 108.800 0.183 0.000 2.772 6 G HA2 0.394 4.353 3.960 -0.001 0.000 0.284 6 G HA3 0.394 4.353 3.960 -0.001 0.000 0.284 6 G C -1.678 173.221 174.900 -0.002 0.000 1.217 6 G CA -0.691 44.337 45.100 -0.119 0.000 0.831 6 G HN 0.475 nan 8.290 nan 0.000 0.523 7 Y N 0.569 120.858 120.300 -0.019 0.000 2.500 7 Y HA 0.412 4.962 4.550 0.000 0.000 0.246 7 Y C 1.713 177.532 175.900 -0.135 0.000 1.146 7 Y CA -0.098 57.982 58.100 -0.035 0.000 1.230 7 Y CB 0.946 39.388 38.460 -0.031 0.000 1.214 7 Y HN 0.645 nan 8.280 nan 0.000 0.526 8 G N 0.076 108.867 108.800 -0.015 0.000 2.563 8 G HA2 0.062 4.022 3.960 -0.001 0.000 0.283 8 G HA3 0.062 4.022 3.960 -0.001 0.000 0.283 8 G C 0.942 175.810 174.900 -0.052 0.000 1.309 8 G CA -0.388 44.696 45.100 -0.027 0.000 1.022 8 G HN 0.129 nan 8.290 nan 0.000 0.501 9 K N -1.125 119.199 120.400 -0.125 0.000 2.209 9 K HA -0.100 4.219 4.320 -0.001 0.000 0.204 9 K C 1.627 178.119 176.600 -0.180 0.000 1.048 9 K CA 1.090 57.232 56.287 -0.242 0.000 0.940 9 K CB -0.085 32.171 32.500 -0.407 0.000 0.729 9 K HN 0.603 nan 8.250 nan 0.000 0.451 10 H N -0.941 118.185 119.070 0.095 0.000 2.654 10 H HA 0.057 4.613 4.556 -0.000 0.000 0.264 10 H C 0.784 175.954 175.328 -0.262 0.000 0.954 10 H CA 0.702 56.716 56.048 -0.056 0.000 1.199 10 H CB 0.504 30.217 29.762 -0.082 0.000 1.446 10 H HN 0.386 nan 8.280 nan 0.000 0.516 11 N N 0.248 119.001 118.700 0.089 0.000 2.143 11 N HA 0.071 4.810 4.740 -0.001 0.000 0.229 11 N C 0.912 176.582 175.510 0.267 0.000 1.294 11 N CA 0.089 53.216 53.050 0.128 0.000 0.883 11 N CB 0.094 38.627 38.487 0.076 0.000 1.148 11 N HN 0.044 nan 8.380 nan 0.000 0.511 12 G N 1.329 110.216 108.800 0.145 0.000 2.553 12 G HA2 0.301 4.261 3.960 -0.001 0.000 0.278 12 G HA3 0.301 4.261 3.960 -0.001 0.000 0.278 12 G C -1.479 172.919 174.900 -0.837 0.000 1.349 12 G CA -1.105 43.884 45.100 -0.185 0.000 1.037 12 G HN -0.099 nan 8.290 nan 0.000 0.508 13 P HA -0.137 nan 4.420 nan 0.000 0.218 13 P C 1.519 178.284 177.300 -0.890 0.000 1.150 13 P CA 1.149 63.103 63.100 -1.909 0.000 0.841 13 P CB 0.240 31.255 31.700 -1.142 0.000 0.784 14 E N -2.077 117.775 120.200 -0.580 0.000 2.418 14 E HA -0.125 4.225 4.350 -0.001 0.000 0.197 14 E C 1.493 177.924 176.600 -0.281 0.000 1.026 14 E CA 0.895 57.064 56.400 -0.384 0.000 0.862 14 E CB -0.568 28.873 29.700 -0.431 0.000 0.799 14 E HN 0.541 nan 8.360 nan 0.000 0.518 15 H N -2.002 117.025 119.070 -0.071 0.000 2.648 15 H HA 0.027 4.582 4.556 -0.001 0.000 0.265 15 H C 1.288 176.706 175.328 0.150 0.000 0.961 15 H CA -0.054 56.022 56.048 0.047 0.000 1.185 15 H CB 0.128 29.929 29.762 0.065 0.000 1.449 15 H HN 0.197 nan 8.280 nan 0.000 0.523 16 W N 1.813 123.179 121.300 0.110 0.000 2.363 16 W HA -0.148 4.512 4.660 -0.001 0.000 0.296 16 W C 2.453 179.039 176.519 0.111 0.000 1.212 16 W CA 1.452 58.855 57.345 0.097 0.000 1.260 16 W CB -1.268 28.187 29.460 -0.008 0.000 1.131 16 W HN 0.554 nan 8.180 nan 0.000 0.530 17 H N -0.598 118.636 119.070 0.273 0.000 2.518 17 H HA -0.041 4.514 4.556 -0.001 0.000 0.292 17 H C 1.710 177.100 175.328 0.104 0.000 1.068 17 H CA 1.852 57.997 56.048 0.162 0.000 1.275 17 H CB -0.503 29.311 29.762 0.088 0.000 1.375 17 H HN 0.053 nan 8.280 nan 0.000 0.563 18 K N -0.082 120.040 120.400 -0.464 0.000 2.116 18 K HA -0.064 4.256 4.320 -0.001 0.000 0.203 18 K C 1.074 177.544 176.600 -0.217 0.000 1.052 18 K CA 1.220 57.282 56.287 -0.375 0.000 0.952 18 K CB 0.259 32.566 32.500 -0.321 0.000 0.729 18 K HN 0.344 nan 8.250 nan 0.000 0.446 19 D N -0.649 119.607 120.400 -0.240 0.000 2.355 19 D HA 0.051 4.691 4.640 -0.001 0.000 0.206 19 D C -0.357 175.411 176.300 -0.887 0.000 1.010 19 D CA 0.631 54.291 54.000 -0.568 0.000 0.875 19 D CB 0.489 40.865 40.800 -0.707 0.000 0.966 19 D HN 0.017 nan 8.370 nan 0.000 0.512 20 F N -0.018 119.909 119.950 -0.038 0.000 2.660 20 F HA 0.313 4.840 4.527 -0.000 0.000 0.352 20 F C -1.853 173.961 175.800 0.023 0.000 1.257 20 F CA -1.975 56.002 58.000 -0.038 0.000 1.200 20 F CB 1.800 40.731 39.000 -0.114 0.000 1.473 20 F HN -0.246 nan 8.300 nan 0.000 0.561 21 P HA -0.200 nan 4.420 nan 0.000 0.220 21 P C 1.985 179.363 177.300 0.130 0.000 1.144 21 P CA 1.283 64.459 63.100 0.127 0.000 0.800 21 P CB 0.362 32.103 31.700 0.069 0.000 0.772 22 I N -1.015 119.632 120.570 0.128 0.000 2.700 22 I HA -0.219 3.951 4.170 -0.001 0.000 0.261 22 I C 1.914 178.095 176.117 0.106 0.000 1.219 22 I CA 0.676 62.036 61.300 0.099 0.000 1.463 22 I CB -0.255 37.793 38.000 0.079 0.000 1.092 22 I HN -0.094 nan 8.210 nan 0.000 0.452 23 A N 0.541 123.452 122.820 0.152 0.000 1.997 23 A HA -0.252 4.068 4.320 -0.001 0.000 0.221 23 A C 1.774 179.423 177.584 0.108 0.000 1.172 23 A CA 1.644 53.779 52.037 0.164 0.000 0.645 23 A CB -0.441 18.718 19.000 0.265 0.000 0.813 23 A HN 0.492 nan 8.150 nan 0.000 0.454 24 K N 0.053 120.505 120.400 0.086 0.000 3.095 24 K HA 0.335 4.654 4.320 -0.001 0.000 0.220 24 K C 0.657 177.280 176.600 0.038 0.000 1.216 24 K CA 0.053 56.361 56.287 0.035 0.000 1.167 24 K CB 0.583 33.082 32.500 -0.001 0.000 1.199 24 K HN 0.380 nan 8.250 nan 0.000 0.458 25 G N 0.363 109.194 108.800 0.051 0.000 2.525 25 G HA2 0.039 3.998 3.960 -0.001 0.000 0.287 25 G HA3 0.039 3.998 3.960 -0.001 0.000 0.287 25 G C 0.457 175.385 174.900 0.047 0.000 1.350 25 G CA -0.381 44.749 45.100 0.050 0.000 1.039 25 G HN 0.121 nan 8.290 nan 0.000 0.513 26 E N -0.601 119.629 120.200 0.050 0.000 2.385 26 E HA -0.015 4.335 4.350 -0.001 0.000 0.194 26 E C 1.377 178.020 176.600 0.073 0.000 1.013 26 E CA 0.328 56.759 56.400 0.051 0.000 0.866 26 E CB 0.336 30.064 29.700 0.047 0.000 0.832 26 E HN 0.586 nan 8.360 nan 0.000 0.500 27 R N 0.958 121.514 120.500 0.092 0.000 2.674 27 R HA 0.192 4.531 4.340 -0.001 0.000 0.270 27 R C -0.516 175.880 176.300 0.161 0.000 1.492 27 R CA -0.362 55.822 56.100 0.141 0.000 1.624 27 R CB 0.317 30.709 30.300 0.154 0.000 1.307 27 R HN -0.223 nan 8.270 nan 0.000 0.683 28 Q N 0.979 120.855 119.800 0.127 0.000 2.259 28 Q HA 0.378 4.717 4.340 -0.001 0.000 0.246 28 Q C -0.554 175.524 176.000 0.131 0.000 0.920 28 Q CA -0.150 55.725 55.803 0.119 0.000 0.895 28 Q CB 2.221 31.006 28.738 0.078 0.000 1.220 28 Q HN 0.410 nan 8.270 nan 0.000 0.439 29 S N 2.287 118.061 115.700 0.123 0.000 2.600 29 S HA 0.652 5.122 4.470 -0.001 0.000 0.300 29 S C -2.340 172.209 174.600 -0.085 0.000 1.087 29 S CA -1.159 57.044 58.200 0.005 0.000 0.965 29 S CB 1.959 65.142 63.200 -0.028 0.000 1.089 29 S HN 0.449 nan 8.310 nan 0.000 0.496 30 P HA 0.408 nan 4.420 nan 0.000 0.279 30 P C -0.902 176.166 177.300 -0.386 0.000 1.282 30 P CA -0.377 62.306 63.100 -0.695 0.000 0.788 30 P CB 0.475 31.651 31.700 -0.874 0.000 1.139 31 V N -4.117 115.559 119.914 -0.397 0.000 3.102 31 V HA 0.538 4.658 4.120 -0.001 0.000 0.312 31 V C -0.705 175.284 176.094 -0.174 0.000 1.135 31 V CA -1.154 60.985 62.300 -0.268 0.000 1.022 31 V CB 1.498 33.066 31.823 -0.425 0.000 1.056 31 V HN 0.418 nan 8.190 nan 0.000 0.436 32 D N 1.256 121.560 120.400 -0.159 0.000 2.312 32 D HA 0.366 5.006 4.640 -0.001 0.000 0.252 32 D C -0.169 176.010 176.300 -0.202 0.000 1.150 32 D CA -0.106 53.809 54.000 -0.142 0.000 0.870 32 D CB 0.741 41.465 40.800 -0.127 0.000 1.153 32 D HN 0.627 nan 8.370 nan 0.000 0.457 33 I N 3.621 124.048 120.570 -0.238 0.000 2.269 33 I HA 0.112 4.282 4.170 -0.001 0.000 0.293 33 I C 0.219 176.123 176.117 -0.354 0.000 1.106 33 I CA -0.481 60.588 61.300 -0.385 0.000 1.248 33 I CB 0.513 38.091 38.000 -0.703 0.000 1.444 33 I HN 0.328 nan 8.210 nan 0.000 0.497 34 D N 4.881 125.110 120.400 -0.285 0.000 2.325 34 D HA 0.047 4.687 4.640 -0.001 0.000 0.251 34 D C 1.403 177.550 176.300 -0.254 0.000 1.196 34 D CA -0.072 53.745 54.000 -0.306 0.000 0.866 34 D CB 1.398 42.017 40.800 -0.302 0.000 1.101 34 D HN 0.607 nan 8.370 nan 0.000 0.476 35 T N 0.287 114.711 114.554 -0.217 0.000 3.023 35 T HA -0.143 4.206 4.350 -0.001 0.000 0.266 35 T C 1.554 176.267 174.700 0.021 0.000 1.093 35 T CA 0.777 62.853 62.100 -0.039 0.000 1.129 35 T CB -0.401 68.509 68.868 0.069 0.000 0.899 35 T HN 0.649 nan 8.240 nan 0.000 0.491 36 H N 0.481 119.556 119.070 0.009 0.000 2.547 36 H HA 0.259 4.815 4.556 -0.001 0.000 0.274 36 H C 1.286 176.616 175.328 0.003 0.000 1.024 36 H CA 0.724 56.777 56.048 0.008 0.000 1.155 36 H CB -0.097 29.666 29.762 0.002 0.000 1.344 36 H HN 0.580 nan 8.280 nan 0.000 0.598 37 T N -3.339 111.319 114.554 0.172 0.000 2.993 37 T HA 0.386 4.736 4.350 -0.001 0.000 0.260 37 T C 0.937 175.676 174.700 0.064 0.000 0.939 37 T CA 0.137 62.315 62.100 0.129 0.000 0.886 37 T CB -0.037 68.901 68.868 0.117 0.000 1.209 37 T HN 0.396 nan 8.240 nan 0.000 0.518 38 A N 1.839 124.686 122.820 0.046 0.000 2.488 38 A HA 0.488 4.807 4.320 -0.001 0.000 0.249 38 A C 0.227 177.864 177.584 0.088 0.000 1.083 38 A CA -0.198 51.882 52.037 0.073 0.000 0.768 38 A CB 0.067 19.134 19.000 0.112 0.000 1.017 38 A HN 0.446 nan 8.150 nan 0.000 0.496 39 K N 2.799 123.251 120.400 0.087 0.000 2.264 39 K HA 0.214 4.533 4.320 -0.001 0.000 0.277 39 K C -0.877 175.762 176.600 0.064 0.000 1.067 39 K CA -0.482 55.847 56.287 0.070 0.000 0.900 39 K CB 0.282 32.810 32.500 0.047 0.000 1.124 39 K HN 0.681 nan 8.250 nan 0.000 0.469 40 Y N 3.829 124.083 120.300 -0.077 0.000 2.721 40 Y HA -0.087 4.463 4.550 0.001 0.000 0.329 40 Y C -0.348 175.505 175.900 -0.078 0.000 1.211 40 Y CA 0.353 58.375 58.100 -0.130 0.000 1.512 40 Y CB 0.419 38.798 38.460 -0.134 0.000 1.249 40 Y HN 0.554 nan 8.280 nan 0.000 0.549 41 D N 8.817 128.875 120.400 -0.570 0.000 2.440 41 D HA 0.244 4.884 4.640 -0.001 0.000 0.252 41 D C -2.277 173.605 176.300 -0.697 0.000 1.180 41 D CA -1.825 51.872 54.000 -0.505 0.000 0.894 41 D CB 2.026 42.697 40.800 -0.214 0.000 1.111 41 D HN 0.332 nan 8.370 nan 0.000 0.544 42 P HA -0.086 nan 4.420 nan 0.000 0.222 42 P C 1.285 178.449 177.300 -0.225 0.000 1.147 42 P CA 0.531 63.331 63.100 -0.501 0.000 0.790 42 P CB 0.337 31.852 31.700 -0.307 0.000 0.780 43 S N -1.132 114.455 115.700 -0.188 0.000 2.481 43 S HA 0.002 4.472 4.470 -0.001 0.000 0.231 43 S C 0.785 175.345 174.600 -0.066 0.000 0.996 43 S CA -0.031 58.111 58.200 -0.097 0.000 0.942 43 S CB -0.985 62.170 63.200 -0.075 0.000 0.768 43 S HN -0.004 nan 8.310 nan 0.000 0.520 44 L N 2.898 124.066 121.223 -0.091 0.000 2.477 44 L HA 0.179 4.519 4.340 -0.001 0.000 0.272 44 L C 0.459 177.343 176.870 0.022 0.000 1.157 44 L CA -0.102 54.725 54.840 -0.021 0.000 0.889 44 L CB 0.497 42.515 42.059 -0.069 0.000 1.158 44 L HN 0.164 nan 8.230 nan 0.000 0.473 45 K N 4.605 125.052 120.400 0.078 0.000 2.258 45 K HA 0.247 4.566 4.320 -0.001 0.000 0.264 45 K C -2.212 174.481 176.600 0.155 0.000 1.007 45 K CA -1.627 54.706 56.287 0.077 0.000 0.941 45 K CB 0.225 32.754 32.500 0.047 0.000 0.966 45 K HN 0.271 nan 8.250 nan 0.000 0.480 46 P HA -0.029 nan 4.420 nan 0.000 0.267 46 P C -0.337 177.013 177.300 0.083 0.000 1.200 46 P CA 0.112 63.289 63.100 0.130 0.000 0.772 46 P CB 0.426 32.155 31.700 0.048 0.000 0.855 47 L N 1.510 122.769 121.223 0.060 0.000 2.483 47 L HA 0.101 4.441 4.340 -0.001 0.000 0.276 47 L C 0.940 177.732 176.870 -0.129 0.000 1.213 47 L CA 0.583 55.339 54.840 -0.140 0.000 0.843 47 L CB 0.327 42.241 42.059 -0.242 0.000 1.107 47 L HN 0.370 nan 8.230 nan 0.000 0.487 48 S N 2.499 118.096 115.700 -0.171 0.000 2.622 48 S HA 0.438 4.907 4.470 -0.001 0.000 0.283 48 S C -0.709 173.762 174.600 -0.216 0.000 1.197 48 S CA -0.684 57.422 58.200 -0.155 0.000 1.146 48 S CB 0.506 63.639 63.200 -0.111 0.000 1.007 48 S HN 0.275 nan 8.310 nan 0.000 0.478 49 V N 4.632 124.384 119.914 -0.270 0.000 2.370 49 V HA 0.495 4.614 4.120 -0.001 0.000 0.279 49 V C 0.045 175.923 176.094 -0.360 0.000 1.029 49 V CA -0.484 61.551 62.300 -0.442 0.000 0.870 49 V CB 1.536 32.989 31.823 -0.617 0.000 0.984 49 V HN 0.822 nan 8.190 nan 0.000 0.451 50 S N 4.732 120.276 115.700 -0.259 0.000 2.399 50 S HA 0.427 4.897 4.470 -0.001 0.000 0.215 50 S C -0.253 174.431 174.600 0.140 0.000 1.456 50 S CA -0.369 57.790 58.200 -0.068 0.000 1.199 50 S CB 0.176 63.363 63.200 -0.020 0.000 1.063 50 S HN 0.671 nan 8.310 nan 0.000 0.476 51 Y N 1.682 121.980 120.300 -0.003 0.000 2.467 51 Y HA 0.071 4.620 4.550 -0.001 0.000 0.250 51 Y C 2.005 177.923 175.900 0.029 0.000 1.155 51 Y CA -1.091 57.015 58.100 0.010 0.000 1.249 51 Y CB -0.282 38.184 38.460 0.009 0.000 1.146 51 Y HN 0.540 nan 8.280 nan 0.000 0.524 52 D N 0.109 120.606 120.400 0.162 0.000 2.172 52 D HA -0.263 4.377 4.640 -0.001 0.000 0.196 52 D C 1.136 177.496 176.300 0.100 0.000 0.999 52 D CA 1.423 55.484 54.000 0.101 0.000 0.856 52 D CB -0.149 40.686 40.800 0.058 0.000 0.934 52 D HN 0.262 nan 8.370 nan 0.000 0.453 53 Q N 0.047 119.911 119.800 0.107 0.000 2.280 53 Q HA 0.397 4.737 4.340 -0.001 0.000 0.201 53 Q C 0.025 176.100 176.000 0.126 0.000 0.890 53 Q CA 0.049 55.910 55.803 0.097 0.000 0.947 53 Q CB 0.608 29.391 28.738 0.075 0.000 1.081 53 Q HN 0.423 nan 8.270 nan 0.000 0.502 54 A N 0.263 123.176 122.820 0.156 0.000 2.565 54 A HA 0.180 4.499 4.320 -0.001 0.000 0.237 54 A C -0.037 177.729 177.584 0.303 0.000 1.053 54 A CA 0.481 52.656 52.037 0.229 0.000 0.755 54 A CB 0.224 19.339 19.000 0.192 0.000 0.980 54 A HN 0.160 nan 8.150 nan 0.000 0.506 55 T N 3.361 118.127 114.554 0.353 0.000 3.155 55 T HA 0.322 4.671 4.350 -0.001 0.000 0.384 55 T C 0.058 174.823 174.700 0.108 0.000 1.351 55 T CA -0.149 62.072 62.100 0.201 0.000 1.198 55 T CB 0.155 69.102 68.868 0.132 0.000 1.106 55 T HN 0.639 nan 8.240 nan 0.000 0.564 56 S N 2.949 118.602 115.700 -0.077 0.000 2.560 56 S HA 0.280 4.750 4.470 -0.001 0.000 0.284 56 S C 1.108 175.582 174.600 -0.211 0.000 1.327 56 S CA -0.466 57.430 58.200 -0.507 0.000 1.055 56 S CB 0.770 63.750 63.200 -0.366 0.000 0.868 56 S HN 0.514 nan 8.310 nan 0.000 0.506 57 L N 1.850 122.940 121.223 -0.223 0.000 2.670 57 L HA 0.379 4.718 4.340 -0.001 0.000 0.177 57 L C 0.885 177.730 176.870 -0.042 0.000 1.181 57 L CA 0.057 54.843 54.840 -0.091 0.000 0.856 57 L CB 0.017 42.033 42.059 -0.072 0.000 1.205 57 L HN 0.644 nan 8.230 nan 0.000 0.506 58 R N -0.326 120.129 120.500 -0.075 0.000 2.764 58 R HA 0.629 4.968 4.340 -0.001 0.000 0.270 58 R C -1.430 174.773 176.300 -0.162 0.000 1.014 58 R CA -0.698 55.376 56.100 -0.044 0.000 0.904 58 R CB 2.059 32.331 30.300 -0.047 0.000 1.236 58 R HN 0.019 nan 8.270 nan 0.000 0.466 59 I N 1.747 122.191 120.570 -0.209 0.000 2.493 59 I HA 0.557 4.727 4.170 -0.001 0.000 0.298 59 I C -1.596 174.421 176.117 -0.168 0.000 0.998 59 I CA -1.464 59.634 61.300 -0.336 0.000 1.137 59 I CB 1.909 39.508 38.000 -0.668 0.000 1.310 59 I HN 0.699 nan 8.210 nan 0.000 0.445 60 L N 7.370 128.536 121.223 -0.096 0.000 2.455 60 L HA 0.522 4.862 4.340 -0.001 0.000 0.264 60 L C -1.433 175.463 176.870 0.043 0.000 0.968 60 L CA -0.374 54.446 54.840 -0.034 0.000 0.827 60 L CB 1.817 43.855 42.059 -0.035 0.000 1.317 60 L HN 0.604 nan 8.230 nan 0.000 0.407 61 N N 2.514 121.240 118.700 0.043 0.000 2.437 61 N HA 0.159 4.898 4.740 -0.001 0.000 0.243 61 N C -0.139 175.406 175.510 0.057 0.000 1.041 61 N CA -0.177 52.925 53.050 0.086 0.000 0.940 61 N CB 0.590 39.114 38.487 0.061 0.000 1.133 61 N HN 0.799 nan 8.380 nan 0.000 0.506 62 N N 2.851 121.597 118.700 0.077 0.000 2.322 62 N HA 0.135 4.874 4.740 -0.001 0.000 0.194 62 N C 1.075 176.569 175.510 -0.027 0.000 1.126 62 N CA 0.342 53.425 53.050 0.056 0.000 0.845 62 N CB 0.030 38.587 38.487 0.117 0.000 0.976 62 N HN 0.591 nan 8.380 nan 0.000 0.475 63 G N -0.534 108.249 108.800 -0.028 0.000 2.179 63 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.260 63 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.260 63 G C 0.612 175.387 174.900 -0.209 0.000 0.977 63 G CA 0.690 45.721 45.100 -0.115 0.000 0.641 63 G HN 0.567 nan 8.290 nan 0.000 0.533 64 H N -0.841 118.342 119.070 0.189 0.000 2.545 64 H HA 0.630 5.186 4.556 -0.001 0.000 0.251 64 H C 1.330 176.816 175.328 0.264 0.000 0.934 64 H CA 1.300 57.513 56.048 0.275 0.000 1.116 64 H CB 0.791 30.623 29.762 0.116 0.000 1.439 64 H HN 1.025 nan 8.280 nan 0.000 0.445 65 A N 0.830 123.797 122.820 0.245 0.000 2.524 65 A HA 0.488 4.808 4.320 -0.001 0.000 0.303 65 A C -1.713 175.997 177.584 0.211 0.000 1.195 65 A CA -0.699 51.417 52.037 0.132 0.000 0.651 65 A CB 0.353 19.328 19.000 -0.041 0.000 1.323 65 A HN 0.107 nan 8.150 nan 0.000 0.479 66 F N 1.159 121.238 119.950 0.214 0.000 2.450 66 F HA 0.759 5.285 4.527 -0.002 0.000 0.332 66 F C -0.176 175.680 175.800 0.093 0.000 1.093 66 F CA -0.967 57.081 58.000 0.079 0.000 1.003 66 F CB 1.398 40.386 39.000 -0.020 0.000 1.151 66 F HN 0.624 nan 8.300 nan 0.000 0.474 67 N N 1.946 120.713 118.700 0.112 0.000 2.225 67 N HA 0.489 5.229 4.740 -0.001 0.000 0.298 67 N C -2.064 173.351 175.510 -0.158 0.000 1.076 67 N CA -0.740 52.302 53.050 -0.013 0.000 0.792 67 N CB 2.314 40.793 38.487 -0.014 0.000 1.498 67 N HN 0.565 nan 8.380 nan 0.000 0.474 68 V N 1.370 121.027 119.914 -0.429 0.000 2.350 68 V HA 0.246 4.366 4.120 -0.001 0.000 0.276 68 V C 0.296 176.137 176.094 -0.422 0.000 1.028 68 V CA -0.585 61.324 62.300 -0.652 0.000 0.860 68 V CB 0.760 31.820 31.823 -1.272 0.000 0.990 68 V HN 0.655 nan 8.190 nan 0.000 0.453 69 E N 3.753 123.771 120.200 -0.303 0.000 2.266 69 E HA 0.529 4.879 4.350 -0.001 0.000 0.277 69 E C -1.248 175.219 176.600 -0.223 0.000 1.018 69 E CA -0.262 56.056 56.400 -0.137 0.000 0.840 69 E CB 1.424 31.059 29.700 -0.109 0.000 1.082 69 E HN 0.491 nan 8.360 nan 0.000 0.395 70 F N 0.573 120.490 119.950 -0.056 0.000 2.575 70 F HA 0.175 4.702 4.527 -0.001 0.000 0.330 70 F C 0.546 176.361 175.800 0.025 0.000 1.056 70 F CA -0.917 57.082 58.000 -0.002 0.000 0.964 70 F CB 1.088 40.086 39.000 -0.004 0.000 1.258 70 F HN 0.259 nan 8.300 nan 0.000 0.484 71 D N 1.859 122.394 120.400 0.223 0.000 2.352 71 D HA 0.057 4.696 4.640 -0.001 0.000 0.245 71 D C -0.836 175.583 176.300 0.198 0.000 1.224 71 D CA -0.105 53.993 54.000 0.164 0.000 0.879 71 D CB 0.408 41.278 40.800 0.117 0.000 1.057 71 D HN 0.492 nan 8.370 nan 0.000 0.491 72 D N 1.938 122.470 120.400 0.219 0.000 2.639 72 D HA 0.122 4.761 4.640 -0.001 0.000 0.233 72 D C -0.215 176.220 176.300 0.225 0.000 1.161 72 D CA -0.524 53.627 54.000 0.252 0.000 1.003 72 D CB 0.216 41.285 40.800 0.448 0.000 1.034 72 D HN -0.090 nan 8.370 nan 0.000 0.514 76 K N 0.507 120.948 120.400 0.069 0.000 3.463 76 K HA 0.574 4.894 4.320 -0.001 0.000 0.161 76 K C -0.183 176.454 176.600 0.062 0.000 0.980 76 K CA 0.523 56.837 56.287 0.044 0.000 0.911 76 K CB 0.573 33.090 32.500 0.030 0.000 0.679 76 K HN 1.237 nan 8.250 nan 0.000 0.427 77 A N 1.131 123.997 122.820 0.077 0.000 2.484 77 A HA 0.487 4.806 4.320 -0.001 0.000 0.268 77 A C 0.099 177.771 177.584 0.146 0.000 1.114 77 A CA 0.138 52.253 52.037 0.130 0.000 0.780 77 A CB -0.265 18.720 19.000 -0.025 0.000 1.061 77 A HN 0.468 nan 8.150 nan 0.000 0.505 78 V N 1.309 121.338 119.914 0.192 0.000 2.789 78 V HA 0.767 4.887 4.120 -0.001 0.000 0.311 78 V C -0.725 175.423 176.094 0.089 0.000 1.073 78 V CA -1.110 61.266 62.300 0.126 0.000 0.921 78 V CB 1.528 33.360 31.823 0.016 0.000 1.009 78 V HN 0.806 nan 8.190 nan 0.000 0.426 79 L N 4.465 125.691 121.223 0.005 0.000 2.307 79 L HA 0.844 5.184 4.340 -0.001 0.000 0.284 79 L C -0.102 176.680 176.870 -0.146 0.000 1.023 79 L CA 0.162 54.867 54.840 -0.225 0.000 0.810 79 L CB 1.009 42.664 42.059 -0.673 0.000 1.231 79 L HN 1.095 nan 8.230 nan 0.000 0.423 80 K N 3.240 123.546 120.400 -0.157 0.000 2.367 80 K HA 0.887 5.207 4.320 -0.001 0.000 0.272 80 K C 0.067 176.584 176.600 -0.138 0.000 1.046 80 K CA -0.451 55.777 56.287 -0.098 0.000 0.895 80 K CB 0.689 33.160 32.500 -0.049 0.000 1.512 80 K HN 0.900 nan 8.250 nan 0.000 0.433 81 G N -0.408 108.337 108.800 -0.093 0.000 2.569 81 G HA2 0.044 4.004 3.960 -0.001 0.000 0.259 81 G HA3 0.044 4.004 3.960 -0.001 0.000 0.259 81 G C 0.702 175.529 174.900 -0.122 0.000 1.263 81 G CA 1.070 46.120 45.100 -0.084 0.000 0.928 81 G HN 1.834 nan 8.290 nan 0.000 0.572 82 G N -0.914 107.835 108.800 -0.086 0.000 2.602 82 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.310 82 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.310 82 G C -0.416 174.498 174.900 0.023 0.000 1.183 82 G CA 1.886 46.940 45.100 -0.077 0.000 0.979 82 G HN 1.608 nan 8.290 nan 0.000 0.545 83 P HA 0.353 nan 4.420 nan 0.000 0.267 83 P C 0.487 177.762 177.300 -0.041 0.000 1.289 83 P CA 0.084 63.190 63.100 0.010 0.000 0.866 83 P CB 0.130 31.860 31.700 0.050 0.000 1.309 84 L N 0.272 121.439 121.223 -0.093 0.000 2.357 84 L HA 0.406 4.746 4.340 -0.001 0.000 0.273 84 L C 0.472 177.352 176.870 0.016 0.000 1.080 84 L CA -0.685 54.113 54.840 -0.071 0.000 0.803 84 L CB 0.552 42.492 42.059 -0.198 0.000 1.174 84 L HN -0.239 nan 8.230 nan 0.000 0.443 85 D N 0.838 121.289 120.400 0.085 0.000 2.277 85 D HA 0.509 5.149 4.640 -0.001 0.000 0.250 85 D C 0.518 176.877 176.300 0.098 0.000 1.032 85 D CA 0.398 54.437 54.000 0.065 0.000 0.947 85 D CB 1.621 42.447 40.800 0.043 0.000 1.159 85 D HN 0.743 nan 8.370 nan 0.000 0.460 86 G N 0.466 109.269 108.800 0.006 0.000 2.668 86 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.266 86 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.266 86 G C -0.386 174.491 174.900 -0.038 0.000 1.328 86 G CA -0.166 44.895 45.100 -0.065 0.000 0.911 86 G HN 0.534 nan 8.290 nan 0.000 0.567 87 T N 0.850 115.304 114.554 -0.167 0.000 2.779 87 T HA 0.571 4.920 4.350 -0.001 0.000 0.280 87 T C -0.998 173.528 174.700 -0.290 0.000 0.987 87 T CA -0.004 62.011 62.100 -0.141 0.000 0.966 87 T CB 1.044 69.816 68.868 -0.160 0.000 0.933 87 T HN 0.462 nan 8.240 nan 0.000 0.442 88 Y N 2.275 122.461 120.300 -0.190 0.000 2.328 88 Y HA 0.454 5.004 4.550 0.000 0.000 0.337 88 Y C 0.910 176.699 175.900 -0.185 0.000 0.966 88 Y CA -1.011 56.973 58.100 -0.194 0.000 1.136 88 Y CB 1.040 39.423 38.460 -0.127 0.000 1.170 88 Y HN 0.318 nan 8.280 nan 0.000 0.470 89 R N 2.828 123.133 120.500 -0.324 0.000 2.297 89 R HA 0.331 4.670 4.340 -0.001 0.000 0.308 89 R C -0.871 175.388 176.300 -0.069 0.000 1.029 89 R CA -1.157 54.778 56.100 -0.276 0.000 0.929 89 R CB 1.228 31.183 30.300 -0.577 0.000 1.046 89 R HN 0.563 nan 8.270 nan 0.000 0.461 90 L N 4.227 125.452 121.223 0.002 0.000 2.534 90 L HA 0.025 4.364 4.340 -0.001 0.000 0.271 90 L C 0.632 177.447 176.870 -0.092 0.000 1.178 90 L CA 0.938 55.606 54.840 -0.286 0.000 0.907 90 L CB 0.332 42.046 42.059 -0.576 0.000 1.164 90 L HN 0.773 nan 8.230 nan 0.000 0.482 91 I N 2.505 123.080 120.570 0.009 0.000 3.883 91 I HA 0.171 4.341 4.170 -0.001 0.000 0.305 91 I C -0.286 175.893 176.117 0.104 0.000 1.247 91 I CA 0.028 61.422 61.300 0.157 0.000 1.350 91 I CB 0.299 38.449 38.000 0.250 0.000 1.194 91 I HN 0.903 nan 8.210 nan 0.000 0.441 92 Q N 0.325 120.149 119.800 0.040 0.000 2.702 92 Q HA 0.354 4.693 4.340 -0.001 0.000 0.289 92 Q C -1.364 174.712 176.000 0.127 0.000 0.923 92 Q CA -0.819 55.052 55.803 0.113 0.000 0.787 92 Q CB 1.263 30.009 28.738 0.014 0.000 1.476 92 Q HN 0.111 nan 8.270 nan 0.000 0.402 93 F N -0.845 119.208 119.950 0.172 0.000 2.603 93 F HA 0.945 5.473 4.527 0.001 0.000 0.317 93 F C -0.810 174.987 175.800 -0.004 0.000 1.066 93 F CA -0.611 57.399 58.000 0.017 0.000 0.941 93 F CB 1.893 40.862 39.000 -0.053 0.000 1.291 93 F HN 0.894 nan 8.300 nan 0.000 0.472 94 H N -0.669 118.473 119.070 0.121 0.000 2.960 94 H HA 0.624 5.179 4.556 -0.000 0.000 0.323 94 H C -2.302 172.759 175.328 -0.445 0.000 1.326 94 H CA -1.200 54.759 56.048 -0.147 0.000 1.124 94 H CB 1.618 31.302 29.762 -0.130 0.000 1.853 94 H HN 0.652 nan 8.280 nan 0.000 0.536 95 F N -0.136 119.652 119.950 -0.270 0.000 2.611 95 F HA 0.498 5.024 4.527 -0.001 0.000 0.324 95 F C 0.196 175.916 175.800 -0.133 0.000 1.061 95 F CA -0.652 57.284 58.000 -0.106 0.000 0.954 95 F CB 1.841 40.847 39.000 0.011 0.000 1.301 95 F HN 0.416 nan 8.300 nan 0.000 0.482 96 H N 0.022 119.359 119.070 0.445 0.000 2.600 96 H HA 0.398 4.953 4.556 -0.001 0.000 0.357 96 H C -1.410 174.210 175.328 0.487 0.000 1.106 96 H CA -0.901 55.296 56.048 0.248 0.000 1.193 96 H CB 2.216 32.106 29.762 0.212 0.000 1.594 96 H HN 0.823 nan 8.280 nan 0.000 0.526 97 W N 1.266 122.796 121.300 0.383 0.000 2.961 97 W HA 0.668 5.327 4.660 -0.001 0.000 0.368 97 W C -0.941 175.782 176.519 0.340 0.000 1.213 97 W CA -1.304 56.241 57.345 0.332 0.000 1.173 97 W CB 0.475 30.184 29.460 0.414 0.000 1.487 97 W HN 0.714 nan 8.180 nan 0.000 0.585 98 G N -0.341 108.764 108.800 0.507 0.000 2.667 98 G HA2 0.441 4.400 3.960 -0.001 0.000 0.310 98 G HA3 0.441 4.400 3.960 -0.001 0.000 0.310 98 G C 0.035 175.170 174.900 0.391 0.000 1.259 98 G CA -0.453 44.884 45.100 0.396 0.000 1.019 98 G HN 0.984 nan 8.290 nan 0.000 0.496 99 S N -1.411 114.473 115.700 0.307 0.000 2.593 99 S HA 0.299 4.769 4.470 -0.001 0.000 0.217 99 S C 0.575 175.281 174.600 0.178 0.000 0.966 99 S CA 0.307 58.648 58.200 0.235 0.000 0.914 99 S CB -0.983 62.336 63.200 0.198 0.000 0.776 99 S HN 1.043 nan 8.310 nan 0.000 0.523 100 L N -3.809 117.514 121.223 0.167 0.000 2.671 100 L HA 0.642 4.981 4.340 -0.001 0.000 0.259 100 L C -0.547 176.377 176.870 0.090 0.000 1.021 100 L CA -1.015 53.889 54.840 0.107 0.000 0.871 100 L CB 0.496 42.605 42.059 0.082 0.000 1.472 100 L HN -0.309 nan 8.230 nan 0.000 0.410 101 D N 1.362 121.794 120.400 0.052 0.000 2.182 101 D HA -0.088 4.551 4.640 -0.001 0.000 0.201 101 D C 1.877 178.182 176.300 0.009 0.000 0.986 101 D CA 1.978 55.996 54.000 0.031 0.000 0.847 101 D CB -0.060 40.745 40.800 0.008 0.000 0.942 101 D HN 0.907 nan 8.370 nan 0.000 0.467 102 G N -0.060 108.739 108.800 -0.002 0.000 2.776 102 G HA2 -0.087 3.873 3.960 -0.001 0.000 0.209 102 G HA3 -0.087 3.873 3.960 -0.001 0.000 0.209 102 G C 0.572 175.424 174.900 -0.079 0.000 1.145 102 G CA 0.305 45.380 45.100 -0.042 0.000 0.791 102 G HN 0.414 nan 8.290 nan 0.000 0.530 103 Q N -3.833 115.926 119.800 -0.069 0.000 2.648 103 Q HA 0.578 4.917 4.340 -0.001 0.000 0.300 103 Q C 0.107 175.972 176.000 -0.224 0.000 0.954 103 Q CA -0.484 55.190 55.803 -0.215 0.000 0.757 103 Q CB 1.332 29.972 28.738 -0.163 0.000 1.482 103 Q HN 0.430 nan 8.270 nan 0.000 0.437 104 G N 0.317 108.735 108.800 -0.637 0.000 3.033 104 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.208 104 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.208 104 G C 0.092 174.802 174.900 -0.316 0.000 1.006 104 G CA 0.080 44.907 45.100 -0.453 0.000 0.808 104 G HN 1.134 nan 8.290 nan 0.000 0.499 105 S N 0.212 115.774 115.700 -0.230 0.000 2.593 105 S HA 0.611 5.080 4.470 -0.001 0.000 0.269 105 S C 0.848 175.424 174.600 -0.041 0.000 1.334 105 S CA 0.631 58.868 58.200 0.061 0.000 1.015 105 S CB 2.096 65.489 63.200 0.322 0.000 0.912 105 S HN 0.330 nan 8.310 nan 0.000 0.541 106 E N 0.708 121.003 120.200 0.159 0.000 2.083 106 E HA 0.049 4.399 4.350 -0.001 0.000 0.193 106 E C -0.114 176.481 176.600 -0.009 0.000 0.950 106 E CA 0.325 56.779 56.400 0.089 0.000 0.849 106 E CB -0.268 29.436 29.700 0.007 0.000 0.827 106 E HN 0.793 nan 8.360 nan 0.000 0.465 107 H N 0.803 119.977 119.070 0.173 0.000 2.852 107 H HA 0.089 4.644 4.556 -0.001 0.000 0.362 107 H C 0.106 175.585 175.328 0.252 0.000 1.122 107 H CA 0.661 56.828 56.048 0.198 0.000 1.419 107 H CB 0.677 30.582 29.762 0.238 0.000 1.401 107 H HN 0.065 nan 8.280 nan 0.000 0.609 108 T N -1.187 113.476 114.554 0.181 0.000 2.906 108 T HA 0.606 4.955 4.350 -0.001 0.000 0.295 108 T C -0.925 173.731 174.700 -0.074 0.000 1.061 108 T CA -1.040 61.051 62.100 -0.015 0.000 1.000 108 T CB 1.250 70.065 68.868 -0.088 0.000 1.103 108 T HN 0.288 nan 8.240 nan 0.000 0.486 109 V N 2.542 122.363 119.914 -0.155 0.000 2.376 109 V HA 0.354 4.474 4.120 -0.001 0.000 0.287 109 V C -0.430 175.562 176.094 -0.170 0.000 1.015 109 V CA -0.636 61.552 62.300 -0.186 0.000 0.834 109 V CB 0.803 32.569 31.823 -0.095 0.000 1.001 109 V HN 1.134 nan 8.190 nan 0.000 0.428 110 D N 4.008 124.296 120.400 -0.187 0.000 2.708 110 D HA -0.213 4.426 4.640 -0.001 0.000 0.236 110 D C 1.009 177.221 176.300 -0.146 0.000 1.146 110 D CA 1.138 55.036 54.000 -0.170 0.000 0.662 110 D CB -0.526 40.191 40.800 -0.137 0.000 1.059 110 D HN 0.869 nan 8.370 nan 0.000 0.428 111 K N -1.969 118.343 120.400 -0.146 0.000 3.587 111 K HA -0.250 4.070 4.320 -0.001 0.000 0.294 111 K C 0.467 176.969 176.600 -0.163 0.000 1.279 111 K CA 1.641 57.850 56.287 -0.129 0.000 1.004 111 K CB -0.741 31.701 32.500 -0.098 0.000 1.276 111 K HN 0.478 nan 8.250 nan 0.000 0.459 112 K N 2.198 122.470 120.400 -0.212 0.000 2.416 112 K HA 0.038 4.358 4.320 -0.001 0.000 0.283 112 K C -0.814 175.553 176.600 -0.387 0.000 1.037 112 K CA 0.391 56.486 56.287 -0.321 0.000 0.995 112 K CB 0.378 32.629 32.500 -0.416 0.000 0.938 112 K HN 0.041 nan 8.250 nan 0.000 0.475 113 K N 3.694 123.874 120.400 -0.367 0.000 2.183 113 K HA 0.194 4.513 4.320 -0.001 0.000 0.274 113 K C -0.928 175.447 176.600 -0.374 0.000 1.009 113 K CA -0.595 55.493 56.287 -0.331 0.000 0.888 113 K CB 0.876 33.181 32.500 -0.325 0.000 1.078 113 K HN 0.376 nan 8.250 nan 0.000 0.459 114 Y N 0.025 120.179 120.300 -0.244 0.000 2.458 114 Y HA 0.207 4.756 4.550 -0.001 0.000 0.322 114 Y C 1.394 177.263 175.900 -0.052 0.000 1.259 114 Y CA -0.265 57.754 58.100 -0.134 0.000 1.302 114 Y CB 1.139 39.539 38.460 -0.100 0.000 1.314 114 Y HN 0.728 nan 8.280 nan 0.000 0.509 115 A N 0.993 123.922 122.820 0.183 0.000 1.972 115 A HA 0.298 4.617 4.320 -0.001 0.000 0.219 115 A C 0.853 178.576 177.584 0.232 0.000 1.169 115 A CA 1.777 53.898 52.037 0.141 0.000 0.635 115 A CB -0.570 18.494 19.000 0.105 0.000 0.810 115 A HN 0.762 nan 8.150 nan 0.000 0.446 116 A N -1.843 121.166 122.820 0.314 0.000 2.581 116 A HA 0.677 4.996 4.320 -0.001 0.000 0.290 116 A C -0.998 176.856 177.584 0.450 0.000 1.119 116 A CA -0.220 52.083 52.037 0.443 0.000 0.670 116 A CB 0.794 20.128 19.000 0.556 0.000 1.280 116 A HN 0.224 nan 8.150 nan 0.000 0.425 117 E N -0.018 120.463 120.200 0.468 0.000 2.278 117 E HA 0.499 4.849 4.350 -0.001 0.000 0.272 117 E C -1.985 174.701 176.600 0.144 0.000 0.890 117 E CA -0.634 55.951 56.400 0.307 0.000 0.770 117 E CB 1.734 31.593 29.700 0.266 0.000 1.212 117 E HN 0.738 nan 8.360 nan 0.000 0.415 118 L N 4.656 125.887 121.223 0.013 0.000 2.292 118 L HA 0.412 4.751 4.340 -0.001 0.000 0.284 118 L C -1.419 175.323 176.870 -0.213 0.000 1.065 118 L CA -0.009 54.593 54.840 -0.397 0.000 0.806 118 L CB 0.872 42.694 42.059 -0.395 0.000 1.175 118 L HN 0.623 nan 8.230 nan 0.000 0.431 119 H N 5.489 124.353 119.070 -0.343 0.000 2.587 119 H HA 0.455 5.011 4.556 -0.001 0.000 0.325 119 H C -1.009 174.197 175.328 -0.204 0.000 1.012 119 H CA -0.852 55.080 56.048 -0.194 0.000 1.213 119 H CB 1.345 30.998 29.762 -0.182 0.000 1.431 119 H HN 0.501 nan 8.280 nan 0.000 0.492 120 L N 4.659 125.931 121.223 0.081 0.000 2.255 120 L HA 0.239 4.579 4.340 -0.001 0.000 0.289 120 L C -0.419 176.445 176.870 -0.011 0.000 1.046 120 L CA -0.655 54.217 54.840 0.054 0.000 0.816 120 L CB 1.031 43.177 42.059 0.145 0.000 1.197 120 L HN 0.377 nan 8.230 nan 0.000 0.427 121 V N 3.042 122.910 119.914 -0.076 0.000 2.406 121 V HA 0.322 4.441 4.120 -0.001 0.000 0.272 121 V C -0.394 175.631 176.094 -0.115 0.000 1.043 121 V CA -0.590 61.728 62.300 0.028 0.000 0.915 121 V CB 0.637 32.574 31.823 0.189 0.000 0.988 121 V HN 0.627 nan 8.190 nan 0.000 0.466 122 H N 3.502 122.686 119.070 0.190 0.000 2.747 122 H HA 0.667 5.223 4.556 -0.001 0.000 0.371 122 H C -0.673 174.931 175.328 0.459 0.000 1.161 122 H CA -0.778 55.426 56.048 0.260 0.000 1.167 122 H CB 1.519 31.369 29.762 0.146 0.000 1.732 122 H HN 0.770 nan 8.280 nan 0.000 0.544 123 W N 0.792 122.332 121.300 0.400 0.000 2.761 123 W HA 0.453 5.113 4.660 -0.001 0.000 0.340 123 W C -0.693 175.828 176.519 0.003 0.000 1.072 123 W CA -0.926 56.581 57.345 0.270 0.000 1.215 123 W CB 0.894 30.506 29.460 0.254 0.000 1.420 123 W HN 0.430 nan 8.180 nan 0.000 0.519 124 N N 2.076 120.710 118.700 -0.111 0.000 2.431 124 N HA -0.019 4.721 4.740 -0.001 0.000 0.265 124 N C 1.390 176.751 175.510 -0.247 0.000 1.184 124 N CA 0.658 53.318 53.050 -0.651 0.000 0.943 124 N CB 1.275 39.430 38.487 -0.553 0.000 1.080 124 N HN 0.502 nan 8.380 nan 0.000 0.477 125 T N 0.803 115.072 114.554 -0.475 0.000 3.007 125 T HA -0.155 4.195 4.350 -0.001 0.000 0.270 125 T C 1.377 176.011 174.700 -0.109 0.000 1.107 125 T CA 0.913 62.794 62.100 -0.365 0.000 1.118 125 T CB -0.126 68.500 68.868 -0.404 0.000 0.889 125 T HN 0.672 nan 8.240 nan 0.000 0.506 126 K N -0.008 120.136 120.400 -0.426 0.000 2.555 126 K HA -0.032 4.288 4.320 -0.001 0.000 0.193 126 K C 0.526 176.907 176.600 -0.364 0.000 1.032 126 K CA 0.572 56.600 56.287 -0.431 0.000 1.004 126 K CB -0.358 31.797 32.500 -0.575 0.000 0.804 126 K HN 0.384 nan 8.250 nan 0.000 0.496 127 Y N 0.162 120.507 120.300 0.074 0.000 2.467 127 Y HA 0.265 4.814 4.550 -0.001 0.000 0.250 127 Y C 1.840 177.815 175.900 0.126 0.000 1.155 127 Y CA -0.262 57.889 58.100 0.085 0.000 1.249 127 Y CB 0.762 39.257 38.460 0.059 0.000 1.146 127 Y HN 0.338 nan 8.280 nan 0.000 0.524 128 G N 0.815 109.820 108.800 0.341 0.000 2.609 128 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.235 128 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.235 128 G C -0.062 174.963 174.900 0.208 0.000 1.177 128 G CA 0.756 46.020 45.100 0.274 0.000 0.707 128 G HN 0.506 nan 8.290 nan 0.000 0.513 129 D N -1.891 118.495 120.400 -0.023 0.000 2.596 129 D HA 0.591 5.230 4.640 -0.001 0.000 0.234 129 D C 0.591 176.523 176.300 -0.612 0.000 1.181 129 D CA -0.514 53.216 54.000 -0.451 0.000 0.856 129 D CB 0.362 41.033 40.800 -0.215 0.000 1.498 129 D HN 0.169 nan 8.370 nan 0.000 0.446 130 F N 1.392 120.680 119.950 -1.103 0.000 2.087 130 F HA -0.056 4.471 4.527 -0.001 0.000 0.299 130 F C 2.196 177.798 175.800 -0.329 0.000 1.100 130 F CA 2.624 60.160 58.000 -0.774 0.000 1.226 130 F CB -0.482 38.114 39.000 -0.675 0.000 0.983 130 F HN 0.558 nan 8.300 nan 0.000 0.479 131 G N -0.199 108.499 108.800 -0.171 0.000 2.440 131 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.218 131 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.218 131 G C 1.724 176.503 174.900 -0.202 0.000 1.154 131 G CA 1.050 46.060 45.100 -0.150 0.000 0.767 131 G HN 0.378 nan 8.290 nan 0.000 0.552 132 K N 0.530 120.828 120.400 -0.169 0.000 2.103 132 K HA 0.181 4.501 4.320 -0.001 0.000 0.204 132 K C 2.924 179.368 176.600 -0.259 0.000 1.052 132 K CA 0.770 56.963 56.287 -0.158 0.000 0.945 132 K CB -0.176 32.289 32.500 -0.058 0.000 0.722 132 K HN 0.253 nan 8.250 nan 0.000 0.443 133 A N 1.431 124.120 122.820 -0.217 0.000 1.940 133 A HA -0.144 4.176 4.320 -0.001 0.000 0.219 133 A C 2.298 179.677 177.584 -0.343 0.000 1.176 133 A CA 1.862 53.779 52.037 -0.201 0.000 0.631 133 A CB -0.868 18.179 19.000 0.077 0.000 0.814 133 A HN 0.227 nan 8.150 nan 0.000 0.446 134 V N -2.602 117.053 119.914 -0.431 0.000 3.305 134 V HA -0.110 4.009 4.120 -0.001 0.000 0.269 134 V C 1.380 177.319 176.094 -0.260 0.000 1.157 134 V CA 1.778 63.849 62.300 -0.382 0.000 1.157 134 V CB -1.003 30.533 31.823 -0.478 0.000 0.772 134 V HN 0.635 nan 8.190 nan 0.000 0.498 135 Q N 0.348 119.984 119.800 -0.273 0.000 2.246 135 Q HA 0.287 4.627 4.340 -0.001 0.000 0.202 135 Q C -0.043 175.813 176.000 -0.239 0.000 0.883 135 Q CA 0.084 55.758 55.803 -0.215 0.000 0.952 135 Q CB 0.307 28.933 28.738 -0.186 0.000 1.078 135 Q HN 0.658 nan 8.270 nan 0.000 0.493 136 Q N 0.218 119.839 119.800 -0.300 0.000 2.394 136 Q HA 0.226 4.566 4.340 -0.001 0.000 0.273 136 Q C -2.040 173.887 176.000 -0.122 0.000 1.089 136 Q CA -2.123 53.511 55.803 -0.281 0.000 0.812 136 Q CB 1.711 30.071 28.738 -0.630 0.000 1.353 136 Q HN -0.105 nan 8.270 nan 0.000 0.438 137 P HA -0.140 nan 4.420 nan 0.000 0.220 137 P C 0.250 177.579 177.300 0.049 0.000 1.148 137 P CA 1.352 64.458 63.100 0.009 0.000 0.803 137 P CB 0.314 32.030 31.700 0.028 0.000 0.782 138 D N -1.217 119.247 120.400 0.106 0.000 2.525 138 D HA 0.127 4.767 4.640 -0.001 0.000 0.229 138 D C 1.665 178.152 176.300 0.310 0.000 1.202 138 D CA -0.408 53.714 54.000 0.202 0.000 0.828 138 D CB -1.025 39.909 40.800 0.224 0.000 1.008 138 D HN 0.029 nan 8.370 nan 0.000 0.493 139 G N 0.251 109.153 108.800 0.169 0.000 2.408 139 G HA2 0.062 4.022 3.960 -0.001 0.000 0.217 139 G HA3 0.062 4.022 3.960 -0.001 0.000 0.217 139 G C 0.658 175.717 174.900 0.266 0.000 1.150 139 G CA 0.344 45.536 45.100 0.153 0.000 0.776 139 G HN 0.307 nan 8.290 nan 0.000 0.542 140 L N -0.485 120.875 121.223 0.229 0.000 2.333 140 L HA 0.735 5.075 4.340 -0.001 0.000 0.263 140 L C -0.693 176.220 176.870 0.072 0.000 1.014 140 L CA -1.165 53.822 54.840 0.245 0.000 0.820 140 L CB 2.474 44.562 42.059 0.049 0.000 1.352 140 L HN 0.035 nan 8.230 nan 0.000 0.421 141 A N 1.873 124.666 122.820 -0.046 0.000 2.332 141 A HA 0.719 5.038 4.320 -0.001 0.000 0.300 141 A C -1.016 176.413 177.584 -0.259 0.000 1.153 141 A CA -0.436 51.339 52.037 -0.437 0.000 0.764 141 A CB 1.422 19.851 19.000 -0.952 0.000 1.174 141 A HN 0.340 nan 8.150 nan 0.000 0.467 142 V N 3.464 123.062 119.914 -0.527 0.000 2.398 142 V HA 0.360 4.479 4.120 -0.001 0.000 0.286 142 V C -0.407 175.485 176.094 -0.336 0.000 1.026 142 V CA -0.532 61.470 62.300 -0.496 0.000 0.868 142 V CB 1.354 32.500 31.823 -1.127 0.000 0.982 142 V HN 0.802 nan 8.190 nan 0.000 0.443 143 L N 5.406 126.602 121.223 -0.045 0.000 2.260 143 L HA 0.770 5.110 4.340 -0.001 0.000 0.289 143 L C 0.569 177.515 176.870 0.126 0.000 1.057 143 L CA 0.379 55.224 54.840 0.009 0.000 0.811 143 L CB 0.741 42.824 42.059 0.041 0.000 1.184 143 L HN 0.691 nan 8.230 nan 0.000 0.429 144 G N 6.333 115.244 108.800 0.184 0.000 2.356 144 G HA2 0.645 4.605 3.960 -0.001 0.000 0.322 144 G HA3 0.645 4.605 3.960 -0.001 0.000 0.322 144 G C -0.925 173.945 174.900 -0.050 0.000 1.125 144 G CA -0.442 44.804 45.100 0.243 0.000 0.885 144 G HN 0.607 nan 8.290 nan 0.000 0.467 145 I N 1.684 122.199 120.570 -0.091 0.000 2.512 145 I HA 0.270 4.440 4.170 -0.001 0.000 0.287 145 I C -0.791 175.243 176.117 -0.139 0.000 1.069 145 I CA -0.641 60.567 61.300 -0.153 0.000 1.056 145 I CB 1.973 39.957 38.000 -0.027 0.000 1.229 145 I HN 0.248 nan 8.210 nan 0.000 0.429 146 F N 5.839 125.761 119.950 -0.048 0.000 2.450 146 F HA 0.349 4.876 4.527 0.001 0.000 0.339 146 F C 0.013 175.779 175.800 -0.057 0.000 1.146 146 F CA -0.327 57.568 58.000 -0.176 0.000 1.267 146 F CB 0.397 38.902 39.000 -0.824 0.000 1.178 146 F HN 0.152 nan 8.300 nan 0.000 0.585 147 L N 2.456 123.846 121.223 0.278 0.000 2.349 147 L HA 0.404 4.744 4.340 -0.001 0.000 0.278 147 L C -0.364 176.661 176.870 0.258 0.000 0.996 147 L CA -0.787 54.196 54.840 0.239 0.000 0.825 147 L CB 1.661 43.873 42.059 0.255 0.000 1.243 147 L HN 0.586 nan 8.230 nan 0.000 0.412 148 K N 2.015 122.545 120.400 0.217 0.000 2.208 148 K HA 0.792 5.111 4.320 -0.001 0.000 0.247 148 K C -0.985 175.669 176.600 0.091 0.000 0.953 148 K CA -0.894 55.509 56.287 0.193 0.000 0.837 148 K CB 1.959 34.595 32.500 0.227 0.000 1.131 148 K HN 0.157 nan 8.250 nan 0.000 0.431 149 V N 2.209 122.154 119.914 0.052 0.000 2.455 149 V HA 0.435 4.554 4.120 -0.001 0.000 0.273 149 V C 0.594 176.695 176.094 0.012 0.000 1.045 149 V CA 0.701 63.006 62.300 0.008 0.000 0.976 149 V CB 0.249 32.066 31.823 -0.011 0.000 0.993 149 V HN 1.077 nan 8.190 nan 0.000 0.475 150 G N 3.597 112.399 108.800 0.003 0.000 3.046 150 G HA2 0.298 4.258 3.960 -0.001 0.000 0.137 150 G HA3 0.298 4.258 3.960 -0.001 0.000 0.137 150 G C -0.306 174.592 174.900 -0.002 0.000 1.207 150 G CA -0.204 44.900 45.100 0.006 0.000 1.218 150 G HN 0.530 nan 8.290 nan 0.000 0.625 151 S N 0.439 116.142 115.700 0.005 0.000 2.593 151 S HA 0.577 5.047 4.470 -0.001 0.000 0.269 151 S C 0.724 175.324 174.600 -0.000 0.000 1.334 151 S CA 0.209 58.410 58.200 0.002 0.000 1.015 151 S CB 1.166 64.371 63.200 0.007 0.000 0.912 151 S HN 1.129 nan 8.310 nan 0.000 0.541 152 A N 1.511 124.329 122.820 -0.003 0.000 2.386 152 A HA 0.434 4.754 4.320 -0.001 0.000 0.248 152 A C 0.105 177.697 177.584 0.015 0.000 1.082 152 A CA -0.132 51.903 52.037 -0.003 0.000 0.789 152 A CB 0.053 19.051 19.000 -0.004 0.000 1.025 152 A HN 0.558 nan 8.150 nan 0.000 0.490 153 K N 2.485 122.900 120.400 0.025 0.000 2.334 153 K HA 0.466 4.786 4.320 -0.001 0.000 0.265 153 K C -2.301 174.340 176.600 0.067 0.000 1.039 153 K CA -2.207 54.111 56.287 0.051 0.000 0.920 153 K CB 1.215 33.759 32.500 0.074 0.000 1.160 153 K HN 0.270 nan 8.250 nan 0.000 0.451 154 P HA -0.096 nan 4.420 nan 0.000 0.215 154 P C 0.915 178.274 177.300 0.098 0.000 1.153 154 P CA 1.097 64.234 63.100 0.062 0.000 0.853 154 P CB 0.240 31.963 31.700 0.040 0.000 0.788 155 G N -0.685 108.176 108.800 0.101 0.000 2.535 155 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.218 155 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.218 155 G C 1.288 176.382 174.900 0.324 0.000 1.122 155 G CA 0.202 45.382 45.100 0.132 0.000 0.769 155 G HN 0.238 nan 8.290 nan 0.000 0.549 156 L N -0.498 120.892 121.223 0.278 0.000 2.416 156 L HA 0.306 4.645 4.340 -0.001 0.000 0.216 156 L C 2.521 179.559 176.870 0.280 0.000 1.098 156 L CA 0.980 56.017 54.840 0.328 0.000 0.840 156 L CB 0.021 42.205 42.059 0.209 0.000 0.981 156 L HN 0.162 nan 8.230 nan 0.000 0.462 157 Q N 0.409 120.335 119.800 0.210 0.000 2.096 157 Q HA -0.274 4.065 4.340 -0.001 0.000 0.204 157 Q C 2.261 178.364 176.000 0.172 0.000 0.982 157 Q CA 2.083 57.972 55.803 0.142 0.000 0.850 157 Q CB -0.212 28.584 28.738 0.096 0.000 0.901 157 Q HN 0.493 nan 8.270 nan 0.000 0.422 158 K N -0.903 119.655 120.400 0.263 0.000 2.063 158 K HA -0.144 4.176 4.320 -0.001 0.000 0.208 158 K C 1.846 178.676 176.600 0.382 0.000 1.048 158 K CA 1.500 57.958 56.287 0.284 0.000 0.928 158 K CB -0.108 32.570 32.500 0.297 0.000 0.713 158 K HN 0.143 nan 8.250 nan 0.000 0.442 159 V N 1.195 121.344 119.914 0.391 0.000 2.255 159 V HA -0.274 3.846 4.120 -0.001 0.000 0.247 159 V C 2.394 178.436 176.094 -0.088 0.000 1.051 159 V CA 2.034 64.408 62.300 0.123 0.000 1.018 159 V CB -0.457 31.469 31.823 0.172 0.000 0.641 159 V HN 0.428 nan 8.190 nan 0.000 0.445 160 V N -1.689 118.224 119.914 -0.001 0.000 2.379 160 V HA -0.160 3.960 4.120 -0.001 0.000 0.245 160 V C 2.109 178.155 176.094 -0.079 0.000 1.044 160 V CA 2.087 64.347 62.300 -0.067 0.000 1.036 160 V CB -0.970 30.840 31.823 -0.022 0.000 0.664 160 V HN 0.427 nan 8.190 nan 0.000 0.453 161 D N 0.643 121.035 120.400 -0.012 0.000 2.149 161 D HA -0.132 4.507 4.640 -0.001 0.000 0.198 161 D C 2.179 178.465 176.300 -0.023 0.000 0.990 161 D CA 1.708 55.704 54.000 -0.007 0.000 0.839 161 D CB -0.327 40.491 40.800 0.031 0.000 0.948 161 D HN 0.424 nan 8.370 nan 0.000 0.460 162 V N 0.854 120.759 119.914 -0.015 0.000 2.970 162 V HA -0.103 4.017 4.120 -0.001 0.000 0.260 162 V C 2.210 178.213 176.094 -0.151 0.000 1.100 162 V CA 0.562 62.838 62.300 -0.040 0.000 1.122 162 V CB -0.254 31.596 31.823 0.045 0.000 0.721 162 V HN 0.194 nan 8.190 nan 0.000 0.483 163 L N -0.500 120.582 121.223 -0.235 0.000 2.127 163 L HA -0.192 4.148 4.340 -0.001 0.000 0.211 163 L C 2.417 179.189 176.870 -0.162 0.000 1.089 163 L CA 1.968 56.633 54.840 -0.292 0.000 0.757 163 L CB -0.859 40.976 42.059 -0.372 0.000 0.899 163 L HN 0.382 nan 8.230 nan 0.000 0.434 164 D N 0.325 120.659 120.400 -0.109 0.000 2.190 164 D HA -0.176 4.463 4.640 -0.001 0.000 0.200 164 D C 2.054 178.320 176.300 -0.057 0.000 0.992 164 D CA 1.803 55.762 54.000 -0.068 0.000 0.854 164 D CB 0.257 41.028 40.800 -0.048 0.000 0.936 164 D HN 0.412 nan 8.370 nan 0.000 0.462 165 S N -0.223 115.439 115.700 -0.063 0.000 2.575 165 S HA 0.027 4.497 4.470 -0.001 0.000 0.215 165 S C 1.424 175.991 174.600 -0.054 0.000 0.966 165 S CA -0.351 57.821 58.200 -0.047 0.000 0.911 165 S CB -0.289 62.891 63.200 -0.034 0.000 0.780 165 S HN 0.422 nan 8.310 nan 0.000 0.514 166 I N -2.485 118.040 120.570 -0.075 0.000 3.083 166 I HA 0.523 4.693 4.170 -0.001 0.000 0.336 166 I C 0.975 177.063 176.117 -0.047 0.000 1.497 166 I CA -0.768 60.493 61.300 -0.066 0.000 0.936 166 I CB 0.482 38.426 38.000 -0.093 0.000 1.671 166 I HN -0.064 nan 8.210 nan 0.000 0.535 167 K N 1.685 122.062 120.400 -0.037 0.000 2.103 167 K HA -0.062 4.258 4.320 -0.001 0.000 0.207 167 K C 0.819 177.419 176.600 -0.001 0.000 1.048 167 K CA 1.968 58.242 56.287 -0.022 0.000 0.930 167 K CB 0.067 32.556 32.500 -0.017 0.000 0.716 167 K HN 0.721 nan 8.250 nan 0.000 0.444 168 T N -1.800 112.755 114.554 0.001 0.000 2.942 168 T HA 0.248 4.597 4.350 -0.001 0.000 0.289 168 T C -0.680 174.027 174.700 0.012 0.000 1.044 168 T CA -1.121 60.986 62.100 0.012 0.000 1.023 168 T CB 1.726 70.600 68.868 0.010 0.000 1.123 168 T HN 0.087 nan 8.240 nan 0.000 0.512 169 K N 0.236 120.646 120.400 0.017 0.000 2.491 169 K HA 0.303 4.623 4.320 -0.001 0.000 0.279 169 K C 1.411 178.006 176.600 -0.009 0.000 1.026 169 K CA 1.358 57.648 56.287 0.005 0.000 1.070 169 K CB -0.762 31.734 32.500 -0.007 0.000 0.887 169 K HN 1.132 nan 8.250 nan 0.000 0.481 170 G N 3.099 111.893 108.800 -0.009 0.000 2.213 170 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.236 170 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.236 170 G C -0.357 174.534 174.900 -0.015 0.000 0.991 170 G CA -0.134 44.957 45.100 -0.016 0.000 0.629 170 G HN 0.554 nan 8.290 nan 0.000 0.517 171 K N 1.551 121.943 120.400 -0.013 0.000 2.298 171 K HA 0.549 4.869 4.320 -0.001 0.000 0.280 171 K C 0.491 177.074 176.600 -0.028 0.000 1.032 171 K CA 0.671 56.946 56.287 -0.020 0.000 0.958 171 K CB 1.467 33.954 32.500 -0.021 0.000 0.978 171 K HN 0.769 nan 8.250 nan 0.000 0.472 172 S N -0.052 115.629 115.700 -0.032 0.000 2.627 172 S HA 0.868 5.337 4.470 -0.001 0.000 0.283 172 S C -0.971 173.606 174.600 -0.037 0.000 1.127 172 S CA -0.999 57.175 58.200 -0.043 0.000 0.863 172 S CB 2.212 65.389 63.200 -0.038 0.000 1.121 172 S HN 0.641 nan 8.310 nan 0.000 0.479 173 A N 0.623 123.419 122.820 -0.040 0.000 2.527 173 A HA 0.735 5.055 4.320 -0.001 0.000 0.293 173 A C -1.286 176.315 177.584 0.028 0.000 1.117 173 A CA -0.847 51.188 52.037 -0.004 0.000 0.723 173 A CB 0.925 19.929 19.000 0.006 0.000 1.313 173 A HN 0.816 nan 8.150 nan 0.000 0.411 174 D N 0.008 120.439 120.400 0.053 0.000 2.382 174 D HA 0.361 5.000 4.640 -0.001 0.000 0.245 174 D C -1.288 175.116 176.300 0.174 0.000 1.120 174 D CA 0.953 54.994 54.000 0.069 0.000 0.890 174 D CB 0.936 41.754 40.800 0.031 0.000 1.201 174 D HN 0.327 nan 8.370 nan 0.000 0.433 175 F N 1.294 121.192 119.950 -0.087 0.000 2.556 175 F HA 0.032 4.558 4.527 -0.001 0.000 0.384 175 F C 0.285 176.042 175.800 -0.072 0.000 1.493 175 F CA -0.473 57.470 58.000 -0.095 0.000 1.119 175 F CB 0.336 39.230 39.000 -0.176 0.000 1.280 175 F HN 0.057 nan 8.300 nan 0.000 0.525 176 T N -1.521 112.982 114.554 -0.084 0.000 2.868 176 T HA 0.200 4.549 4.350 -0.001 0.000 0.292 176 T C 0.583 175.217 174.700 -0.111 0.000 1.028 176 T CA -0.314 61.741 62.100 -0.076 0.000 1.059 176 T CB 0.737 69.580 68.868 -0.042 0.000 0.991 176 T HN 0.375 nan 8.240 nan 0.000 0.531 177 N N -1.057 117.617 118.700 -0.044 0.000 2.754 177 N HA -0.186 4.553 4.740 -0.001 0.000 0.248 177 N C -0.905 174.594 175.510 -0.017 0.000 1.093 177 N CA 0.473 53.507 53.050 -0.026 0.000 0.699 177 N CB -2.009 36.453 38.487 -0.041 0.000 1.016 177 N HN 0.734 nan 8.380 nan 0.000 0.552 178 F N 1.548 121.421 119.950 -0.128 0.000 2.404 178 F HA 0.324 4.850 4.527 -0.002 0.000 0.354 178 F C 0.228 176.133 175.800 0.175 0.000 1.122 178 F CA -0.975 57.005 58.000 -0.033 0.000 1.080 178 F CB 0.857 39.834 39.000 -0.038 0.000 1.131 178 F HN -0.093 nan 8.300 nan 0.000 0.471 179 D N 8.733 128.798 120.400 -0.558 0.000 2.396 179 D HA 0.227 4.866 4.640 -0.001 0.000 0.225 179 D C -1.809 174.252 176.300 -0.398 0.000 1.121 179 D CA -1.955 51.874 54.000 -0.286 0.000 0.853 179 D CB 1.823 42.506 40.800 -0.195 0.000 1.043 179 D HN 0.316 nan 8.370 nan 0.000 0.500 180 P HA -0.025 nan 4.420 nan 0.000 0.234 180 P C 1.122 178.548 177.300 0.209 0.000 1.167 180 P CA 0.264 63.489 63.100 0.209 0.000 0.763 180 P CB 0.408 32.217 31.700 0.180 0.000 0.835 181 R N -0.104 120.512 120.500 0.194 0.000 2.159 181 R HA -0.043 4.296 4.340 -0.001 0.000 0.237 181 R C 2.390 178.725 176.300 0.059 0.000 1.131 181 R CA 1.412 57.601 56.100 0.149 0.000 0.982 181 R CB -0.998 29.354 30.300 0.087 0.000 0.868 181 R HN 0.245 nan 8.270 nan 0.000 0.453 182 G N 0.034 108.833 108.800 -0.002 0.000 2.848 182 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.208 182 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.208 182 G C 1.110 176.052 174.900 0.070 0.000 1.152 182 G CA 0.010 45.110 45.100 0.001 0.000 0.789 182 G HN 0.172 nan 8.290 nan 0.000 0.531 183 L N 0.103 121.385 121.223 0.098 0.000 2.607 183 L HA 0.381 4.721 4.340 -0.001 0.000 0.228 183 L C 0.469 177.390 176.870 0.085 0.000 1.123 183 L CA -0.155 54.757 54.840 0.119 0.000 0.890 183 L CB 0.085 42.192 42.059 0.081 0.000 1.103 183 L HN 0.068 nan 8.230 nan 0.000 0.468 184 L N 1.186 122.449 121.223 0.067 0.000 2.343 184 L HA 0.400 4.739 4.340 -0.001 0.000 0.275 184 L C -1.876 175.009 176.870 0.025 0.000 1.056 184 L CA -1.838 53.025 54.840 0.038 0.000 0.804 184 L CB 1.042 43.110 42.059 0.015 0.000 1.203 184 L HN -0.160 nan 8.230 nan 0.000 0.440 185 P HA 0.146 nan 4.420 nan 0.000 0.297 185 P C 0.176 177.469 177.300 -0.012 0.000 1.303 185 P CA -0.395 62.708 63.100 0.006 0.000 0.753 185 P CB 1.118 32.819 31.700 0.002 0.000 1.281 186 E N -0.517 119.673 120.200 -0.018 0.000 2.015 186 E HA -0.066 4.284 4.350 -0.001 0.000 0.191 186 E C 0.819 177.393 176.600 -0.044 0.000 0.991 186 E CA 0.954 57.337 56.400 -0.028 0.000 0.802 186 E CB -0.334 29.350 29.700 -0.027 0.000 0.759 186 E HN 0.340 nan 8.360 nan 0.000 0.447 187 S N -0.455 115.209 115.700 -0.060 0.000 2.584 187 S HA 0.177 4.646 4.470 -0.001 0.000 0.273 187 S C 0.437 174.992 174.600 -0.076 0.000 1.311 187 S CA -0.460 57.689 58.200 -0.085 0.000 1.034 187 S CB 0.594 63.711 63.200 -0.138 0.000 0.939 187 S HN 0.235 nan 8.310 nan 0.000 0.513 188 L N 2.762 123.950 121.223 -0.059 0.000 2.818 188 L HA 0.290 4.630 4.340 -0.001 0.000 0.243 188 L C -0.073 176.830 176.870 0.055 0.000 1.185 188 L CA -0.304 54.527 54.840 -0.015 0.000 0.988 188 L CB 0.020 42.070 42.059 -0.015 0.000 1.292 188 L HN 0.551 nan 8.230 nan 0.000 0.519 189 D N 1.513 121.858 120.400 -0.093 0.000 2.525 189 D HA 0.080 4.720 4.640 -0.001 0.000 0.235 189 D C -0.465 175.744 176.300 -0.151 0.000 1.137 189 D CA 0.965 54.835 54.000 -0.216 0.000 0.868 189 D CB 0.531 40.964 40.800 -0.611 0.000 1.180 189 D HN 0.145 nan 8.370 nan 0.000 0.465 190 Y N -0.867 119.358 120.300 -0.125 0.000 2.615 190 Y HA 0.617 5.166 4.550 -0.001 0.000 0.341 190 Y C -1.149 174.718 175.900 -0.056 0.000 1.089 190 Y CA -1.466 56.578 58.100 -0.093 0.000 1.049 190 Y CB 1.024 39.475 38.460 -0.016 0.000 1.296 190 Y HN 0.229 nan 8.280 nan 0.000 0.470 191 W N 0.784 122.329 121.300 0.408 0.000 2.578 191 W HA 0.635 5.293 4.660 -0.004 0.000 0.353 191 W C -0.684 176.075 176.519 0.400 0.000 1.088 191 W CA -0.750 56.783 57.345 0.313 0.000 1.235 191 W CB 2.251 31.866 29.460 0.258 0.000 1.362 191 W HN 0.715 nan 8.180 nan 0.000 0.592 192 T N 1.853 116.751 114.554 0.575 0.000 2.956 192 T HA 0.617 4.967 4.350 -0.001 0.000 0.312 192 T C -1.813 173.143 174.700 0.427 0.000 1.151 192 T CA -0.280 62.077 62.100 0.429 0.000 1.024 192 T CB 1.294 70.363 68.868 0.336 0.000 1.140 192 T HN 0.340 nan 8.240 nan 0.000 0.473 193 Y N 1.910 122.350 120.300 0.233 0.000 2.604 193 Y HA 0.740 5.290 4.550 -0.001 0.000 0.331 193 Y C -3.253 172.779 175.900 0.220 0.000 1.158 193 Y CA -2.548 55.667 58.100 0.193 0.000 1.056 193 Y CB 0.670 39.231 38.460 0.168 0.000 1.330 193 Y HN 0.404 nan 8.280 nan 0.000 0.457 194 P HA 0.453 nan 4.420 nan 0.000 0.276 194 P C -0.320 177.089 177.300 0.181 0.000 1.235 194 P CA 0.566 63.715 63.100 0.081 0.000 0.772 194 P CB 1.716 33.491 31.700 0.124 0.000 0.871 195 G N 1.693 110.594 108.800 0.167 0.000 2.976 195 G HA2 0.653 4.613 3.960 -0.001 0.000 0.276 195 G HA3 0.653 4.613 3.960 -0.001 0.000 0.276 195 G C -1.011 174.082 174.900 0.321 0.000 1.207 195 G CA -0.418 44.908 45.100 0.376 0.000 0.803 195 G HN 0.630 nan 8.290 nan 0.000 0.572 196 S N -1.331 114.634 115.700 0.441 0.000 2.697 196 S HA 0.697 5.167 4.470 -0.001 0.000 0.289 196 S C -0.417 174.416 174.600 0.388 0.000 1.149 196 S CA -0.788 57.584 58.200 0.286 0.000 0.850 196 S CB 1.135 64.441 63.200 0.176 0.000 1.151 196 S HN 0.658 nan 8.310 nan 0.000 0.491 197 L N 1.828 123.158 121.223 0.179 0.000 2.525 197 L HA 0.181 4.521 4.340 -0.001 0.000 0.278 197 L C 1.762 178.729 176.870 0.162 0.000 1.218 197 L CA 0.116 55.052 54.840 0.160 0.000 0.878 197 L CB 0.204 42.258 42.059 -0.008 0.000 1.127 197 L HN 1.091 nan 8.230 nan 0.000 0.492 198 T N -2.775 111.928 114.554 0.249 0.000 3.129 198 T HA 0.040 4.390 4.350 -0.001 0.000 0.251 198 T C 0.675 175.418 174.700 0.072 0.000 1.117 198 T CA 0.151 62.366 62.100 0.191 0.000 1.034 198 T CB -0.301 68.701 68.868 0.224 0.000 0.968 198 T HN 0.748 nan 8.240 nan 0.000 0.526 199 T N -1.060 113.377 114.554 -0.196 0.000 2.942 199 T HA 0.642 4.991 4.350 -0.001 0.000 0.289 199 T C -3.285 170.708 174.700 -1.178 0.000 1.044 199 T CA -2.567 59.018 62.100 -0.857 0.000 1.023 199 T CB 1.531 70.010 68.868 -0.648 0.000 1.123 199 T HN -0.208 nan 8.240 nan 0.000 0.512 200 P HA 0.130 nan 4.420 nan 0.000 0.265 200 P C -1.747 174.859 177.300 -1.156 0.000 1.187 200 P CA -1.029 60.943 63.100 -1.881 0.000 0.766 200 P CB 0.032 30.163 31.700 -2.616 0.000 0.820 201 P HA 0.094 nan 4.420 nan 0.000 0.253 201 P C 0.255 177.229 177.300 -0.544 0.000 1.260 201 P CA 0.196 62.738 63.100 -0.929 0.000 0.800 201 P CB -0.042 31.447 31.700 -0.352 0.000 1.162 202 L N -2.927 118.013 121.223 -0.473 0.000 4.179 202 L HA -0.218 4.122 4.340 -0.001 0.000 0.418 202 L C 0.372 177.187 176.870 -0.092 0.000 1.168 202 L CA 0.070 54.769 54.840 -0.234 0.000 0.972 202 L CB -2.275 39.672 42.059 -0.186 0.000 2.005 202 L HN 0.071 nan 8.230 nan 0.000 0.935 203 L N 0.771 121.933 121.223 -0.101 0.000 2.514 203 L HA -0.021 4.319 4.340 -0.001 0.000 0.280 203 L C 1.262 178.125 176.870 -0.012 0.000 1.223 203 L CA 0.547 55.354 54.840 -0.054 0.000 0.864 203 L CB 0.124 42.131 42.059 -0.086 0.000 1.118 203 L HN 0.122 nan 8.230 nan 0.000 0.494 204 E N 2.353 122.556 120.200 0.006 0.000 2.122 204 E HA 0.068 4.417 4.350 -0.001 0.000 0.288 204 E C 0.266 176.873 176.600 0.013 0.000 1.260 204 E CA -0.239 56.183 56.400 0.038 0.000 1.344 204 E CB 0.072 29.804 29.700 0.053 0.000 1.337 204 E HN 0.734 nan 8.360 nan 0.000 0.484 205 C N -1.350 117.944 119.300 -0.010 0.000 3.385 205 C HA 0.385 4.845 4.460 -0.001 0.000 0.288 205 C C 0.497 175.464 174.990 -0.038 0.000 1.429 205 C CA -0.618 58.376 59.018 -0.040 0.000 1.778 205 C CB -0.879 26.802 27.740 -0.098 0.000 2.503 205 C HN 0.140 nan 8.230 nan 0.000 0.646 206 V N 2.119 122.002 119.914 -0.052 0.000 2.459 206 V HA 0.422 4.542 4.120 -0.001 0.000 0.295 206 V C 0.107 176.074 176.094 -0.212 0.000 1.029 206 V CA 0.296 62.478 62.300 -0.195 0.000 0.874 206 V CB 1.651 33.233 31.823 -0.402 0.000 0.985 206 V HN 0.406 nan 8.190 nan 0.000 0.438 207 T N 4.735 119.125 114.554 -0.274 0.000 2.794 207 T HA 0.235 4.585 4.350 -0.001 0.000 0.304 207 T C -0.396 174.056 174.700 -0.414 0.000 0.973 207 T CA -0.024 61.914 62.100 -0.270 0.000 0.972 207 T CB -0.167 68.559 68.868 -0.237 0.000 0.952 207 T HN 0.564 nan 8.240 nan 0.000 0.509 208 W N 3.829 124.890 121.300 -0.398 0.000 2.304 208 W HA 0.467 5.127 4.660 -0.001 0.000 0.313 208 W C 0.046 176.404 176.519 -0.268 0.000 1.323 208 W CA -0.674 56.422 57.345 -0.415 0.000 1.223 208 W CB 0.313 29.319 29.460 -0.756 0.000 1.237 208 W HN 0.471 nan 8.180 nan 0.000 0.535 209 I N 4.883 125.467 120.570 0.023 0.000 2.420 209 I HA 0.222 4.392 4.170 -0.001 0.000 0.282 209 I C -0.750 175.434 176.117 0.113 0.000 1.019 209 I CA -0.854 60.455 61.300 0.014 0.000 1.130 209 I CB 0.940 38.790 38.000 -0.250 0.000 1.262 209 I HN -0.089 nan 8.210 nan 0.000 0.454 210 V N 7.055 127.106 119.914 0.228 0.000 2.384 210 V HA 0.382 4.501 4.120 -0.001 0.000 0.287 210 V C 0.310 176.561 176.094 0.261 0.000 1.020 210 V CA -0.617 61.779 62.300 0.160 0.000 0.850 210 V CB 1.665 33.546 31.823 0.097 0.000 0.987 210 V HN 0.507 nan 8.190 nan 0.000 0.436 211 L N 4.486 125.753 121.223 0.074 0.000 2.426 211 L HA 0.276 4.615 4.340 -0.001 0.000 0.271 211 L C 1.749 178.693 176.870 0.123 0.000 1.169 211 L CA -0.007 54.868 54.840 0.060 0.000 0.836 211 L CB 0.644 42.696 42.059 -0.012 0.000 1.112 211 L HN 0.717 nan 8.230 nan 0.000 0.465 212 K N 2.558 122.886 120.400 -0.119 0.000 2.057 212 K HA -0.082 4.237 4.320 -0.001 0.000 0.206 212 K C 0.589 177.213 176.600 0.040 0.000 1.050 212 K CA 0.993 57.146 56.287 -0.222 0.000 0.935 212 K CB 0.235 32.172 32.500 -0.939 0.000 0.715 212 K HN 0.633 nan 8.250 nan 0.000 0.439 213 E N 2.606 122.776 120.200 -0.049 0.000 2.194 213 E HA 0.164 4.514 4.350 -0.001 0.000 0.284 213 E C -2.359 174.276 176.600 0.058 0.000 1.035 213 E CA -2.602 53.800 56.400 0.003 0.000 0.836 213 E CB 1.089 30.758 29.700 -0.051 0.000 1.070 213 E HN 0.163 nan 8.360 nan 0.000 0.401 214 P HA 0.117 nan 4.420 nan 0.000 0.276 214 P C -0.166 177.183 177.300 0.081 0.000 1.244 214 P CA -0.244 62.906 63.100 0.084 0.000 0.801 214 P CB 0.706 32.450 31.700 0.072 0.000 1.006 215 I N -1.923 118.702 120.570 0.092 0.000 2.532 215 I HA 0.386 4.555 4.170 -0.001 0.000 0.292 215 I C -0.026 176.147 176.117 0.093 0.000 1.014 215 I CA -0.481 60.872 61.300 0.087 0.000 1.340 215 I CB 0.808 38.867 38.000 0.099 0.000 1.422 215 I HN 0.068 nan 8.210 nan 0.000 0.528 216 S N 4.752 120.494 115.700 0.070 0.000 2.452 216 S HA 0.529 4.999 4.470 -0.001 0.000 0.284 216 S C -0.067 174.557 174.600 0.040 0.000 1.171 216 S CA -0.727 57.507 58.200 0.057 0.000 1.064 216 S CB 1.146 64.372 63.200 0.043 0.000 0.967 216 S HN 0.595 nan 8.310 nan 0.000 0.484 217 V N 1.242 121.167 119.914 0.018 0.000 2.864 217 V HA 0.871 4.991 4.120 -0.001 0.000 0.314 217 V C 0.167 176.228 176.094 -0.054 0.000 1.073 217 V CA -1.138 61.145 62.300 -0.030 0.000 0.956 217 V CB 1.627 33.399 31.823 -0.086 0.000 1.023 217 V HN 0.795 nan 8.190 nan 0.000 0.435 218 S N 1.291 116.946 115.700 -0.075 0.000 2.632 218 S HA 0.318 4.788 4.470 -0.001 0.000 0.267 218 S C 1.332 175.870 174.600 -0.105 0.000 1.276 218 S CA 0.390 58.549 58.200 -0.070 0.000 0.998 218 S CB 1.309 64.476 63.200 -0.055 0.000 0.953 218 S HN 1.282 nan 8.310 nan 0.000 0.547 219 S N 0.528 116.180 115.700 -0.079 0.000 2.370 219 S HA -0.162 4.308 4.470 -0.001 0.000 0.226 219 S C 1.673 176.207 174.600 -0.110 0.000 1.033 219 S CA 1.683 59.831 58.200 -0.087 0.000 1.011 219 S CB -0.875 62.294 63.200 -0.053 0.000 0.852 219 S HN 0.804 nan 8.310 nan 0.000 0.457 220 E N 0.298 120.443 120.200 -0.091 0.000 2.160 220 E HA -0.215 4.135 4.350 -0.001 0.000 0.195 220 E C 2.391 178.910 176.600 -0.136 0.000 0.991 220 E CA 1.332 57.678 56.400 -0.091 0.000 0.810 220 E CB -0.142 29.520 29.700 -0.064 0.000 0.742 220 E HN 0.656 nan 8.360 nan 0.000 0.466 221 Q N -0.001 119.692 119.800 -0.177 0.000 2.033 221 Q HA -0.112 4.227 4.340 -0.001 0.000 0.196 221 Q C 2.601 178.303 176.000 -0.498 0.000 0.970 221 Q CA 1.630 57.276 55.803 -0.262 0.000 0.828 221 Q CB -0.007 28.592 28.738 -0.231 0.000 0.895 221 Q HN 0.307 nan 8.270 nan 0.000 0.440 222 V N -1.344 118.238 119.914 -0.554 0.000 2.515 222 V HA -0.191 3.929 4.120 -0.001 0.000 0.250 222 V C 2.023 177.824 176.094 -0.488 0.000 1.058 222 V CA 1.025 62.849 62.300 -0.793 0.000 1.064 222 V CB -0.659 30.866 31.823 -0.496 0.000 0.675 222 V HN 0.171 nan 8.190 nan 0.000 0.461 223 L N 0.498 121.563 121.223 -0.264 0.000 2.081 223 L HA -0.149 4.191 4.340 -0.001 0.000 0.212 223 L C 2.655 179.455 176.870 -0.116 0.000 1.080 223 L CA 1.814 56.573 54.840 -0.136 0.000 0.754 223 L CB -1.260 40.746 42.059 -0.089 0.000 0.893 223 L HN 0.396 nan 8.230 nan 0.000 0.433 224 K N -1.726 118.584 120.400 -0.151 0.000 2.147 224 K HA -0.155 4.165 4.320 -0.001 0.000 0.205 224 K C 2.065 178.636 176.600 -0.047 0.000 1.049 224 K CA 0.901 57.133 56.287 -0.090 0.000 0.936 224 K CB -0.238 32.206 32.500 -0.094 0.000 0.722 224 K HN 0.090 nan 8.250 nan 0.000 0.446 225 F N 1.540 121.219 119.950 -0.451 0.000 2.120 225 F HA -0.162 4.367 4.527 0.002 0.000 0.300 225 F C 1.922 177.484 175.800 -0.396 0.000 1.095 225 F CA 1.287 58.814 58.000 -0.788 0.000 1.249 225 F CB -0.611 37.453 39.000 -1.561 0.000 0.995 225 F HN -0.036 nan 8.300 nan 0.000 0.480 226 R N 0.251 120.764 120.500 0.022 0.000 2.323 226 R HA -0.032 4.308 4.340 -0.001 0.000 0.198 226 R C 1.311 177.688 176.300 0.129 0.000 0.988 226 R CA 0.366 56.591 56.100 0.208 0.000 1.041 226 R CB -0.181 30.227 30.300 0.181 0.000 0.926 226 R HN 0.298 nan 8.270 nan 0.000 0.476 227 K N 0.296 120.733 120.400 0.062 0.000 2.358 227 K HA 0.177 4.497 4.320 -0.001 0.000 0.197 227 K C 0.280 176.896 176.600 0.027 0.000 1.025 227 K CA 0.019 56.325 56.287 0.032 0.000 1.104 227 K CB 0.540 33.039 32.500 -0.002 0.000 0.855 227 K HN 0.077 nan 8.250 nan 0.000 0.531 228 L N 1.610 122.868 121.223 0.059 0.000 2.453 228 L HA 0.116 4.455 4.340 -0.001 0.000 0.261 228 L C -0.030 176.838 176.870 -0.003 0.000 1.179 228 L CA -0.459 54.410 54.840 0.048 0.000 0.813 228 L CB 0.422 42.567 42.059 0.144 0.000 1.110 228 L HN 0.039 nan 8.230 nan 0.000 0.466 229 N N 0.013 118.703 118.700 -0.017 0.000 2.314 229 N HA 0.288 5.028 4.740 -0.001 0.000 0.304 229 N C 0.197 175.694 175.510 -0.021 0.000 1.073 229 N CA -0.552 52.481 53.050 -0.028 0.000 0.822 229 N CB 1.385 39.887 38.487 0.025 0.000 1.280 229 N HN 0.310 nan 8.380 nan 0.000 0.489 230 F N 0.183 120.162 119.950 0.048 0.000 2.206 230 F HA -0.013 4.513 4.527 -0.001 0.000 0.298 230 F C 1.495 177.275 175.800 -0.034 0.000 1.090 230 F CA 0.487 58.484 58.000 -0.004 0.000 1.323 230 F CB -0.281 38.718 39.000 -0.002 0.000 1.028 230 F HN 0.464 nan 8.300 nan 0.000 0.492 231 N N 0.743 119.555 118.700 0.186 0.000 2.381 231 N HA 0.172 4.912 4.740 -0.001 0.000 0.254 231 N C 0.443 175.982 175.510 0.049 0.000 1.264 231 N CA 0.263 53.370 53.050 0.094 0.000 0.942 231 N CB 0.570 39.108 38.487 0.084 0.000 1.190 231 N HN 0.097 nan 8.380 nan 0.000 0.495 232 G N -0.858 107.956 108.800 0.023 0.000 2.504 232 G HA2 0.144 4.104 3.960 -0.001 0.000 0.288 232 G HA3 0.144 4.104 3.960 -0.001 0.000 0.288 232 G C -0.461 174.445 174.900 0.010 0.000 1.182 232 G CA -0.586 44.518 45.100 0.008 0.000 0.894 232 G HN 0.765 nan 8.290 nan 0.000 0.521 233 E N -0.293 119.910 120.200 0.004 0.000 2.415 233 E HA 0.361 4.710 4.350 -0.001 0.000 0.260 233 E C 1.218 177.820 176.600 0.003 0.000 1.016 233 E CA 0.780 57.182 56.400 0.004 0.000 0.924 233 E CB -0.161 29.539 29.700 -0.001 0.000 0.961 233 E HN 1.094 nan 8.360 nan 0.000 0.459 234 G N 3.567 112.371 108.800 0.007 0.000 2.141 234 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.231 234 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.231 234 G C -0.072 174.833 174.900 0.008 0.000 0.984 234 G CA 0.234 45.337 45.100 0.006 0.000 0.660 234 G HN 0.588 nan 8.290 nan 0.000 0.525 235 E N 0.279 120.487 120.200 0.013 0.000 2.243 235 E HA 0.492 4.841 4.350 -0.001 0.000 0.260 235 E C -2.468 174.148 176.600 0.025 0.000 0.985 235 E CA -2.196 54.214 56.400 0.017 0.000 0.858 235 E CB 1.105 30.815 29.700 0.017 0.000 1.210 235 E HN 0.058 nan 8.360 nan 0.000 0.411 236 P HA -0.070 nan 4.420 nan 0.000 0.263 236 P C -0.721 176.611 177.300 0.052 0.000 1.195 236 P CA 0.342 63.464 63.100 0.036 0.000 0.762 236 P CB 0.310 32.031 31.700 0.035 0.000 0.799 237 E N 3.187 123.418 120.200 0.052 0.000 2.238 237 E HA -0.060 4.289 4.350 -0.001 0.000 0.264 237 E C -0.450 176.203 176.600 0.089 0.000 1.136 237 E CA 0.241 56.678 56.400 0.062 0.000 0.929 237 E CB 0.167 29.896 29.700 0.049 0.000 1.010 237 E HN 0.383 nan 8.360 nan 0.000 0.440 238 E N 5.324 125.598 120.200 0.123 0.000 2.102 238 E HA 0.165 4.515 4.350 -0.001 0.000 0.263 238 E C -0.891 175.814 176.600 0.175 0.000 0.894 238 E CA -0.840 55.679 56.400 0.197 0.000 0.746 238 E CB 0.811 30.680 29.700 0.281 0.000 1.129 238 E HN 0.424 nan 8.360 nan 0.000 0.416 239 L N 4.435 125.731 121.223 0.121 0.000 2.453 239 L HA 0.131 4.470 4.340 -0.001 0.000 0.272 239 L C 0.210 176.964 176.870 -0.193 0.000 1.182 239 L CA 0.717 55.569 54.840 0.020 0.000 0.858 239 L CB 0.678 42.777 42.059 0.067 0.000 1.120 239 L HN 0.701 nan 8.230 nan 0.000 0.474 240 M N 6.995 126.343 119.600 -0.419 0.000 2.497 240 M HA 0.407 4.887 4.480 -0.001 0.000 0.336 240 M C -1.199 174.908 176.300 -0.321 0.000 1.378 240 M CA -0.427 54.242 55.300 -1.051 0.000 1.375 240 M CB -0.179 31.996 32.600 -0.708 0.000 1.337 240 M HN 0.462 nan 8.290 nan 0.000 0.461 241 V N 0.691 120.473 119.914 -0.220 0.000 3.078 241 V HA 0.574 4.693 4.120 -0.001 0.000 0.311 241 V C -0.372 175.754 176.094 0.052 0.000 1.138 241 V CA -0.940 61.375 62.300 0.026 0.000 1.007 241 V CB 1.897 33.839 31.823 0.199 0.000 1.045 241 V HN 0.719 nan 8.190 nan 0.000 0.432 242 D N 2.306 122.757 120.400 0.085 0.000 2.689 242 D HA -0.155 4.484 4.640 -0.001 0.000 0.237 242 D C 0.294 176.462 176.300 -0.220 0.000 1.148 242 D CA 1.414 55.503 54.000 0.149 0.000 0.656 242 D CB -0.892 39.980 40.800 0.119 0.000 1.050 242 D HN 1.071 nan 8.370 nan 0.000 0.426 243 N N 0.386 118.868 118.700 -0.363 0.000 3.052 243 N HA 0.058 4.798 4.740 -0.001 0.000 0.302 243 N C -0.189 174.880 175.510 -0.735 0.000 1.332 243 N CA -0.582 51.839 53.050 -1.048 0.000 1.129 243 N CB -0.432 37.666 38.487 -0.649 0.000 1.436 243 N HN 0.436 nan 8.380 nan 0.000 0.536 244 W N -0.420 120.627 121.300 -0.422 0.000 2.819 244 W HA 0.522 5.184 4.660 0.003 0.000 0.337 244 W C -0.509 176.104 176.519 0.157 0.000 1.077 244 W CA -1.111 56.223 57.345 -0.018 0.000 1.226 244 W CB 0.684 30.157 29.460 0.020 0.000 1.419 244 W HN -0.104 nan 8.180 nan 0.000 0.502 245 R N 3.379 124.110 120.500 0.384 0.000 2.308 245 R HA 0.393 4.732 4.340 -0.001 0.000 0.305 245 R C -2.212 174.223 176.300 0.224 0.000 1.053 245 R CA -1.371 54.842 56.100 0.188 0.000 0.957 245 R CB 0.947 31.411 30.300 0.274 0.000 1.022 245 R HN 0.088 nan 8.270 nan 0.000 0.461 246 P HA -0.003 nan 4.420 nan 0.000 0.270 246 P C -1.015 176.340 177.300 0.092 0.000 1.223 246 P CA -0.086 63.141 63.100 0.211 0.000 0.785 246 P CB 0.597 32.322 31.700 0.041 0.000 0.923 247 A N 2.233 125.093 122.820 0.068 0.000 2.561 247 A HA 0.095 4.415 4.320 -0.001 0.000 0.234 247 A C 0.269 177.824 177.584 -0.048 0.000 1.055 247 A CA 0.367 52.380 52.037 -0.039 0.000 0.756 247 A CB -0.401 18.568 19.000 -0.053 0.000 0.986 247 A HN 0.414 nan 8.150 nan 0.000 0.505 248 Q N 0.809 120.564 119.800 -0.075 0.000 2.297 248 Q HA 0.525 4.865 4.340 -0.001 0.000 0.269 248 Q C -2.553 173.409 176.000 -0.064 0.000 1.051 248 Q CA -2.073 53.697 55.803 -0.054 0.000 0.869 248 Q CB 0.645 29.365 28.738 -0.030 0.000 1.346 248 Q HN 0.513 nan 8.270 nan 0.000 0.457 249 P HA 0.054 nan 4.420 nan 0.000 0.271 249 P C 0.464 177.737 177.300 -0.045 0.000 1.216 249 P CA -0.290 62.783 63.100 -0.045 0.000 0.771 249 P CB 0.576 32.258 31.700 -0.030 0.000 0.864 250 L N 3.374 124.560 121.223 -0.063 0.000 2.201 250 L HA -0.035 4.305 4.340 -0.001 0.000 0.212 250 L C 0.755 177.616 176.870 -0.015 0.000 1.105 250 L CA 1.261 56.061 54.840 -0.067 0.000 0.775 250 L CB -1.008 40.996 42.059 -0.092 0.000 0.913 250 L HN 0.402 nan 8.230 nan 0.000 0.440 251 K N 0.935 121.329 120.400 -0.010 0.000 3.156 251 K HA -0.309 4.011 4.320 -0.001 0.000 0.266 251 K C 0.128 176.737 176.600 0.016 0.000 0.966 251 K CA 0.763 57.053 56.287 0.005 0.000 0.719 251 K CB -2.029 30.480 32.500 0.014 0.000 1.333 251 K HN 0.605 nan 8.250 nan 0.000 0.468 252 N N -0.228 118.478 118.700 0.010 0.000 2.756 252 N HA -0.171 4.568 4.740 -0.001 0.000 0.248 252 N C -0.876 174.656 175.510 0.035 0.000 1.062 252 N CA 1.085 54.147 53.050 0.019 0.000 0.696 252 N CB -0.221 38.278 38.487 0.020 0.000 0.946 252 N HN 0.372 nan 8.380 nan 0.000 0.548 253 R N 0.566 121.090 120.500 0.041 0.000 2.598 253 R HA 0.348 4.688 4.340 -0.001 0.000 0.279 253 R C -0.006 176.334 176.300 0.066 0.000 0.984 253 R CA -0.741 55.404 56.100 0.075 0.000 0.999 253 R CB 0.951 31.322 30.300 0.119 0.000 1.114 253 R HN 0.295 nan 8.270 nan 0.000 0.493 254 Q N 2.689 122.544 119.800 0.093 0.000 2.331 254 Q HA 0.308 4.648 4.340 -0.001 0.000 0.257 254 Q C -0.621 175.460 176.000 0.136 0.000 0.957 254 Q CA -0.278 55.578 55.803 0.088 0.000 0.923 254 Q CB 1.064 29.848 28.738 0.077 0.000 1.212 254 Q HN 0.500 nan 8.270 nan 0.000 0.443 255 I N 3.150 123.788 120.570 0.114 0.000 2.337 255 I HA 0.163 4.333 4.170 -0.001 0.000 0.291 255 I C -0.035 176.199 176.117 0.195 0.000 1.046 255 I CA -0.261 61.147 61.300 0.180 0.000 1.324 255 I CB 0.576 38.618 38.000 0.070 0.000 1.409 255 I HN 0.410 nan 8.210 nan 0.000 0.494 256 K N 5.661 126.196 120.400 0.226 0.000 2.156 256 K HA 0.726 5.046 4.320 -0.001 0.000 0.271 256 K C -0.386 176.318 176.600 0.173 0.000 0.995 256 K CA -0.534 55.847 56.287 0.156 0.000 0.890 256 K CB 1.832 34.394 32.500 0.103 0.000 1.073 256 K HN 0.658 nan 8.250 nan 0.000 0.454 257 A N 0.997 123.850 122.820 0.055 0.000 2.320 257 A HA 0.320 4.639 4.320 -0.001 0.000 0.334 257 A C 0.431 177.873 177.584 -0.237 0.000 1.147 257 A CA -0.682 51.250 52.037 -0.176 0.000 0.820 257 A CB 0.907 19.650 19.000 -0.428 0.000 1.218 257 A HN 0.738 nan 8.150 nan 0.000 0.482 258 S N 0.117 115.612 115.700 -0.341 0.000 2.583 258 S HA 0.527 4.997 4.470 -0.001 0.000 0.239 258 S C -0.247 174.452 174.600 0.165 0.000 0.966 258 S CA -0.169 57.893 58.200 -0.229 0.000 0.973 258 S CB -1.061 61.723 63.200 -0.692 0.000 0.794 258 S HN 1.456 nan 8.310 nan 0.000 0.463 259 F N -1.760 118.230 119.950 0.067 0.000 2.703 259 F HA 0.698 5.225 4.527 -0.001 0.000 0.308 259 F C -1.017 174.611 175.800 -0.287 0.000 1.126 259 F CA -1.328 56.603 58.000 -0.115 0.000 0.959 259 F CB 0.799 39.674 39.000 -0.208 0.000 1.297 259 F HN -0.060 nan 8.300 nan 0.000 0.441 260 K N 0.000 120.059 120.400 -0.568 0.000 2.780 260 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 260 K CA 0.000 55.946 56.287 -0.569 0.000 0.838 260 K CB 0.000 32.048 32.500 -0.753 0.000 1.064 260 K HN 0.000 nan 8.250 nan 0.000 0.543