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 2wd3_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP 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 0.000 175.352 175.328 0.039 0.000 0.993 4 H CA 0.000 56.068 56.048 0.034 0.000 1.023 4 H CB 0.000 29.769 29.762 0.012 0.000 1.292 5 W N 1.572 122.999 121.300 0.212 0.000 2.150 5 W HA 0.608 5.292 4.660 0.041 0.000 0.341 5 W C -0.366 176.177 176.519 0.040 0.000 1.276 5 W CA 0.265 57.655 57.345 0.075 0.000 1.238 5 W CB -0.004 29.353 29.460 -0.171 0.000 1.128 5 W HN 0.743 nan 8.180 nan 0.000 0.581 6 G N 1.201 110.176 108.800 0.292 0.000 2.694 6 G HA2 0.385 4.370 3.960 0.042 0.000 0.246 6 G HA3 0.385 4.370 3.960 0.042 0.000 0.246 6 G C -1.779 173.109 174.900 -0.021 0.000 1.205 6 G CA -0.680 44.392 45.100 -0.047 0.000 0.891 6 G HN 0.465 nan 8.290 nan 0.000 0.515 7 Y N 0.710 121.030 120.300 0.032 0.000 2.641 7 Y HA 0.448 5.025 4.550 0.045 0.000 0.248 7 Y C 1.551 177.390 175.900 -0.102 0.000 1.170 7 Y CA -0.218 57.887 58.100 0.007 0.000 1.201 7 Y CB 0.996 39.455 38.460 -0.001 0.000 1.232 7 Y HN 0.649 nan 8.280 nan 0.000 0.537 8 G N -0.148 108.644 108.800 -0.014 0.000 2.588 8 G HA2 0.128 4.113 3.960 0.042 0.000 0.281 8 G HA3 0.128 4.113 3.960 0.042 0.000 0.281 8 G C 1.010 175.891 174.900 -0.031 0.000 1.236 8 G CA -0.238 44.848 45.100 -0.023 0.000 0.969 8 G HN 0.035 nan 8.290 nan 0.000 0.504 9 K N -1.125 119.229 120.400 -0.078 0.000 2.147 9 K HA -0.102 4.244 4.320 0.042 0.000 0.205 9 K C 1.864 178.314 176.600 -0.249 0.000 1.049 9 K CA 1.967 58.129 56.287 -0.208 0.000 0.936 9 K CB -0.648 31.628 32.500 -0.372 0.000 0.722 9 K HN 0.684 nan 8.250 nan 0.000 0.446 10 H N -1.063 117.977 119.070 -0.050 0.000 2.586 10 H HA 0.226 4.807 4.556 0.042 0.000 0.273 10 H C 0.755 175.677 175.328 -0.676 0.000 0.997 10 H CA 0.928 56.800 56.048 -0.293 0.000 1.177 10 H CB 0.439 30.099 29.762 -0.170 0.000 1.471 10 H HN 0.574 nan 8.280 nan 0.000 0.538 11 N N -0.239 118.335 118.700 -0.209 0.000 2.142 11 N HA 0.057 4.822 4.740 0.042 0.000 0.233 11 N C 0.781 176.432 175.510 0.235 0.000 1.335 11 N CA 0.050 53.071 53.050 -0.048 0.000 0.837 11 N CB -0.013 38.491 38.487 0.028 0.000 1.238 11 N HN 0.045 nan 8.380 nan 0.000 0.501 12 G N 1.241 110.130 108.800 0.148 0.000 2.508 12 G HA2 0.352 4.338 3.960 0.042 0.000 0.278 12 G HA3 0.352 4.338 3.960 0.042 0.000 0.278 12 G C -1.517 173.017 174.900 -0.610 0.000 1.389 12 G CA -1.220 43.855 45.100 -0.041 0.000 1.050 12 G HN -0.107 nan 8.290 nan 0.000 0.522 13 P HA -0.148 nan 4.420 nan 0.000 0.218 13 P C 1.513 178.336 177.300 -0.795 0.000 1.152 13 P CA 1.249 63.363 63.100 -1.643 0.000 0.857 13 P CB 0.238 31.344 31.700 -0.989 0.000 0.787 14 E N -2.177 117.757 120.200 -0.443 0.000 2.427 14 E HA -0.122 4.253 4.350 0.042 0.000 0.196 14 E C 1.681 178.183 176.600 -0.163 0.000 1.028 14 E CA 0.866 57.100 56.400 -0.277 0.000 0.864 14 E CB -0.678 28.848 29.700 -0.290 0.000 0.813 14 E HN 0.547 nan 8.360 nan 0.000 0.514 15 H N -1.798 117.240 119.070 -0.054 0.000 2.582 15 H HA 0.010 4.591 4.556 0.042 0.000 0.269 15 H C 1.314 176.759 175.328 0.195 0.000 0.962 15 H CA 0.143 56.241 56.048 0.083 0.000 1.230 15 H CB 0.155 29.972 29.762 0.091 0.000 1.445 15 H HN 0.210 nan 8.280 nan 0.000 0.528 16 W N 1.942 123.354 121.300 0.188 0.000 2.350 16 W HA -0.164 4.521 4.660 0.040 0.000 0.289 16 W C 2.439 179.057 176.519 0.166 0.000 1.215 16 W CA 1.418 58.867 57.345 0.173 0.000 1.236 16 W CB -1.309 28.185 29.460 0.057 0.000 1.130 16 W HN 0.580 nan 8.180 nan 0.000 0.541 17 H N -0.611 118.634 119.070 0.292 0.000 2.489 17 H HA -0.063 4.518 4.556 0.042 0.000 0.295 17 H C 1.824 177.221 175.328 0.114 0.000 1.082 17 H CA 1.938 58.094 56.048 0.179 0.000 1.295 17 H CB -0.598 29.219 29.762 0.092 0.000 1.380 17 H HN 0.044 nan 8.280 nan 0.000 0.548 18 K N 0.031 120.119 120.400 -0.520 0.000 2.057 18 K HA -0.102 4.244 4.320 0.042 0.000 0.206 18 K C 1.312 177.779 176.600 -0.221 0.000 1.050 18 K CA 1.432 57.497 56.287 -0.370 0.000 0.935 18 K CB 0.125 32.434 32.500 -0.318 0.000 0.715 18 K HN 0.321 nan 8.250 nan 0.000 0.439 19 D N -0.714 119.542 120.400 -0.240 0.000 2.305 19 D HA 0.021 4.686 4.640 0.042 0.000 0.206 19 D C -0.343 175.432 176.300 -0.875 0.000 0.974 19 D CA 0.754 54.412 54.000 -0.570 0.000 0.871 19 D CB 0.395 40.751 40.800 -0.740 0.000 0.947 19 D HN 0.026 nan 8.370 nan 0.000 0.516 20 F N -0.351 119.594 119.950 -0.008 0.000 2.660 20 F HA 0.301 4.854 4.527 0.043 0.000 0.352 20 F C -1.811 174.018 175.800 0.047 0.000 1.257 20 F CA -1.953 56.043 58.000 -0.006 0.000 1.200 20 F CB 1.852 40.811 39.000 -0.069 0.000 1.473 20 F HN -0.241 nan 8.300 nan 0.000 0.561 21 P HA -0.206 nan 4.420 nan 0.000 0.218 21 P C 2.024 179.410 177.300 0.144 0.000 1.146 21 P CA 1.327 64.511 63.100 0.139 0.000 0.813 21 P CB 0.453 32.200 31.700 0.078 0.000 0.778 22 I N -1.070 119.584 120.570 0.140 0.000 2.850 22 I HA -0.228 3.967 4.170 0.042 0.000 0.266 22 I C 1.858 178.047 176.117 0.119 0.000 1.257 22 I CA 0.630 61.996 61.300 0.110 0.000 1.465 22 I CB -0.232 37.822 38.000 0.091 0.000 1.091 22 I HN -0.100 nan 8.210 nan 0.000 0.467 23 A N 0.562 123.483 122.820 0.167 0.000 1.997 23 A HA -0.250 4.095 4.320 0.042 0.000 0.221 23 A C 2.014 179.664 177.584 0.110 0.000 1.172 23 A CA 1.659 53.801 52.037 0.174 0.000 0.645 23 A CB -0.364 18.800 19.000 0.274 0.000 0.813 23 A HN 0.479 nan 8.150 nan 0.000 0.454 24 K N -0.261 120.193 120.400 0.089 0.000 2.493 24 K HA 0.251 4.596 4.320 0.042 0.000 0.207 24 K C 0.913 177.537 176.600 0.039 0.000 1.033 24 K CA 0.080 56.389 56.287 0.036 0.000 1.161 24 K CB 0.482 32.985 32.500 0.005 0.000 0.873 24 K HN 0.418 nan 8.250 nan 0.000 0.491 25 G N 0.672 109.506 108.800 0.057 0.000 2.553 25 G HA2 -0.012 3.974 3.960 0.042 0.000 0.278 25 G HA3 -0.012 3.974 3.960 0.042 0.000 0.278 25 G C 0.487 175.418 174.900 0.051 0.000 1.349 25 G CA -0.329 44.803 45.100 0.054 0.000 1.037 25 G HN 0.071 nan 8.290 nan 0.000 0.508 26 E N -0.607 119.625 120.200 0.053 0.000 2.442 26 E HA 0.006 4.382 4.350 0.042 0.000 0.195 26 E C 1.186 177.830 176.600 0.074 0.000 1.030 26 E CA 0.283 56.715 56.400 0.053 0.000 0.869 26 E CB 0.312 30.041 29.700 0.047 0.000 0.857 26 E HN 0.624 nan 8.360 nan 0.000 0.505 27 R N 0.416 120.973 120.500 0.095 0.000 2.638 27 R HA 0.288 4.654 4.340 0.042 0.000 0.269 27 R C -0.132 176.270 176.300 0.169 0.000 1.393 27 R CA -0.422 55.762 56.100 0.140 0.000 1.531 27 R CB 0.372 30.759 30.300 0.144 0.000 1.327 27 R HN -0.242 nan 8.270 nan 0.000 0.709 28 Q N 0.865 120.748 119.800 0.139 0.000 2.260 28 Q HA 0.433 4.798 4.340 0.042 0.000 0.242 28 Q C -0.435 175.659 176.000 0.156 0.000 0.932 28 Q CA -0.228 55.658 55.803 0.138 0.000 0.891 28 Q CB 2.166 30.959 28.738 0.091 0.000 1.222 28 Q HN 0.376 nan 8.270 nan 0.000 0.453 29 S N 1.888 117.676 115.700 0.147 0.000 2.599 29 S HA 0.654 5.149 4.470 0.042 0.000 0.294 29 S C -2.371 172.203 174.600 -0.043 0.000 1.094 29 S CA -1.135 57.091 58.200 0.042 0.000 0.931 29 S CB 2.078 65.312 63.200 0.058 0.000 1.093 29 S HN 0.443 nan 8.310 nan 0.000 0.488 30 P HA 0.458 nan 4.420 nan 0.000 0.279 30 P C -0.908 176.198 177.300 -0.325 0.000 1.282 30 P CA -0.423 62.313 63.100 -0.606 0.000 0.788 30 P CB 0.518 31.696 31.700 -0.870 0.000 1.139 31 V N -4.172 115.542 119.914 -0.333 0.000 3.102 31 V HA 0.544 4.690 4.120 0.042 0.000 0.312 31 V C -0.652 175.357 176.094 -0.141 0.000 1.135 31 V CA -1.130 61.031 62.300 -0.232 0.000 1.022 31 V CB 1.450 33.038 31.823 -0.393 0.000 1.056 31 V HN 0.403 nan 8.190 nan 0.000 0.436 32 D N 1.089 121.409 120.400 -0.133 0.000 2.351 32 D HA 0.384 5.049 4.640 0.042 0.000 0.251 32 D C -0.317 175.877 176.300 -0.176 0.000 1.137 32 D CA 0.021 53.953 54.000 -0.114 0.000 0.879 32 D CB 0.755 41.495 40.800 -0.099 0.000 1.181 32 D HN 0.623 nan 8.370 nan 0.000 0.448 33 I N 3.794 124.237 120.570 -0.213 0.000 2.287 33 I HA 0.102 4.297 4.170 0.042 0.000 0.290 33 I C 0.333 176.237 176.117 -0.354 0.000 1.069 33 I CA -0.397 60.676 61.300 -0.377 0.000 1.237 33 I CB 0.790 38.392 38.000 -0.663 0.000 1.418 33 I HN 0.360 nan 8.210 nan 0.000 0.481 34 D N 5.671 125.922 120.400 -0.248 0.000 2.352 34 D HA 0.010 4.675 4.640 0.042 0.000 0.245 34 D C 1.403 177.605 176.300 -0.165 0.000 1.224 34 D CA -0.043 53.865 54.000 -0.154 0.000 0.879 34 D CB 1.276 42.032 40.800 -0.074 0.000 1.057 34 D HN 0.660 nan 8.370 nan 0.000 0.491 35 T N 1.273 115.712 114.554 -0.191 0.000 2.881 35 T HA -0.182 4.193 4.350 0.042 0.000 0.270 35 T C 1.416 176.028 174.700 -0.146 0.000 1.068 35 T CA 1.152 63.157 62.100 -0.157 0.000 1.131 35 T CB -0.329 68.470 68.868 -0.114 0.000 0.871 35 T HN 0.502 nan 8.240 nan 0.000 0.479 36 H N 1.184 120.274 119.070 0.033 0.000 2.535 36 H HA 0.147 4.728 4.556 0.043 0.000 0.273 36 H C 2.533 177.873 175.328 0.019 0.000 0.983 36 H CA 1.454 57.523 56.048 0.034 0.000 1.238 36 H CB 0.119 29.894 29.762 0.021 0.000 1.412 36 H HN 0.631 nan 8.280 nan 0.000 0.562 37 T N -2.363 112.244 114.554 0.088 0.000 3.022 37 T HA 0.358 4.733 4.350 0.042 0.000 0.250 37 T C 1.187 175.904 174.700 0.029 0.000 1.060 37 T CA 0.049 62.178 62.100 0.048 0.000 1.013 37 T CB -0.020 68.862 68.868 0.024 0.000 0.982 37 T HN 0.287 nan 8.240 nan 0.000 0.508 38 A N 1.625 124.457 122.820 0.020 0.000 2.511 38 A HA 0.502 4.848 4.320 0.042 0.000 0.242 38 A C 0.247 177.866 177.584 0.059 0.000 1.069 38 A CA -0.304 51.764 52.037 0.051 0.000 0.763 38 A CB 0.046 19.114 19.000 0.114 0.000 1.001 38 A HN 0.395 nan 8.150 nan 0.000 0.498 39 K N 2.110 122.541 120.400 0.051 0.000 2.234 39 K HA 0.339 4.684 4.320 0.042 0.000 0.277 39 K C -0.722 175.885 176.600 0.012 0.000 1.038 39 K CA -0.470 55.838 56.287 0.034 0.000 0.888 39 K CB 0.277 32.787 32.500 0.017 0.000 1.091 39 K HN 0.575 nan 8.250 nan 0.000 0.467 40 Y N 3.252 123.488 120.300 -0.106 0.000 2.717 40 Y HA 0.117 4.692 4.550 0.042 0.000 0.330 40 Y C -0.477 175.366 175.900 -0.095 0.000 1.217 40 Y CA 0.271 58.274 58.100 -0.161 0.000 1.506 40 Y CB 0.531 38.891 38.460 -0.166 0.000 1.268 40 Y HN 0.641 nan 8.280 nan 0.000 0.561 41 D N 8.894 128.805 120.400 -0.815 0.000 2.461 41 D HA 0.273 4.938 4.640 0.042 0.000 0.240 41 D C -2.111 173.668 176.300 -0.868 0.000 1.094 41 D CA -2.443 51.170 54.000 -0.646 0.000 0.868 41 D CB 1.629 42.263 40.800 -0.278 0.000 1.062 41 D HN 0.397 nan 8.370 nan 0.000 0.530 42 P HA 0.005 nan 4.420 nan 0.000 0.233 42 P C 0.985 178.168 177.300 -0.196 0.000 1.167 42 P CA 0.436 63.261 63.100 -0.458 0.000 0.770 42 P CB 0.185 31.775 31.700 -0.183 0.000 0.837 43 S N -0.241 115.349 115.700 -0.183 0.000 2.593 43 S HA 0.143 4.638 4.470 0.042 0.000 0.217 43 S C 0.969 175.532 174.600 -0.061 0.000 0.966 43 S CA -0.077 58.068 58.200 -0.091 0.000 0.914 43 S CB -0.749 62.408 63.200 -0.072 0.000 0.776 43 S HN 0.073 nan 8.310 nan 0.000 0.523 44 L N 3.235 124.411 121.223 -0.078 0.000 2.325 44 L HA 0.189 4.554 4.340 0.042 0.000 0.284 44 L C -0.076 176.811 176.870 0.029 0.000 1.089 44 L CA -0.914 53.926 54.840 -0.001 0.000 0.836 44 L CB 0.840 42.909 42.059 0.017 0.000 1.184 44 L HN 0.119 nan 8.230 nan 0.000 0.444 45 K N 4.354 124.774 120.400 0.034 0.000 2.440 45 K HA 0.151 4.496 4.320 0.042 0.000 0.270 45 K C -2.200 174.438 176.600 0.064 0.000 0.980 45 K CA -1.559 54.747 56.287 0.032 0.000 0.953 45 K CB -0.309 32.197 32.500 0.010 0.000 0.925 45 K HN 0.270 nan 8.250 nan 0.000 0.497 46 P HA -0.006 nan 4.420 nan 0.000 0.267 46 P C -0.142 177.183 177.300 0.042 0.000 1.200 46 P CA -0.504 62.634 63.100 0.064 0.000 0.772 46 P CB 0.417 32.133 31.700 0.026 0.000 0.855 47 L N 2.019 123.280 121.223 0.064 0.000 2.380 47 L HA 0.310 4.675 4.340 0.042 0.000 0.273 47 L C 0.290 177.099 176.870 -0.101 0.000 1.138 47 L CA 0.416 55.217 54.840 -0.064 0.000 0.832 47 L CB 0.640 42.631 42.059 -0.114 0.000 1.124 47 L HN 0.339 nan 8.230 nan 0.000 0.454 48 S N 4.307 119.917 115.700 -0.150 0.000 2.566 48 S HA 0.621 5.116 4.470 0.042 0.000 0.324 48 S C -1.047 173.416 174.600 -0.228 0.000 1.081 48 S CA -0.674 57.433 58.200 -0.154 0.000 1.105 48 S CB 0.624 63.755 63.200 -0.114 0.000 0.981 48 S HN 0.405 nan 8.310 nan 0.000 0.464 49 V N 5.147 124.895 119.914 -0.277 0.000 2.328 49 V HA 0.462 4.607 4.120 0.042 0.000 0.278 49 V C -0.108 175.747 176.094 -0.398 0.000 1.021 49 V CA -0.579 61.444 62.300 -0.462 0.000 0.838 49 V CB 1.254 32.725 31.823 -0.588 0.000 0.999 49 V HN 0.868 nan 8.190 nan 0.000 0.447 50 S N 4.950 120.470 115.700 -0.300 0.000 2.426 50 S HA 0.447 4.942 4.470 0.042 0.000 0.236 50 S C -0.266 174.396 174.600 0.104 0.000 1.368 50 S CA -0.373 57.768 58.200 -0.098 0.000 1.154 50 S CB 0.121 63.294 63.200 -0.046 0.000 1.037 50 S HN 0.656 nan 8.310 nan 0.000 0.481 51 Y N 1.649 121.927 120.300 -0.037 0.000 2.555 51 Y HA 0.113 4.687 4.550 0.041 0.000 0.259 51 Y C 1.862 177.754 175.900 -0.013 0.000 1.179 51 Y CA -1.515 56.565 58.100 -0.034 0.000 1.230 51 Y CB -0.328 38.105 38.460 -0.045 0.000 1.146 51 Y HN 0.578 nan 8.280 nan 0.000 0.526 52 D N -0.498 119.978 120.400 0.127 0.000 2.221 52 D HA -0.194 4.471 4.640 0.042 0.000 0.204 52 D C 0.819 177.162 176.300 0.071 0.000 0.982 52 D CA 1.181 55.225 54.000 0.074 0.000 0.857 52 D CB 0.096 40.919 40.800 0.038 0.000 0.934 52 D HN 0.286 nan 8.370 nan 0.000 0.475 53 Q N 0.113 119.961 119.800 0.080 0.000 2.198 53 Q HA 0.341 4.706 4.340 0.042 0.000 0.209 53 Q C 0.197 176.254 176.000 0.095 0.000 0.848 53 Q CA -0.203 55.643 55.803 0.072 0.000 0.974 53 Q CB 1.129 29.901 28.738 0.057 0.000 1.115 53 Q HN 0.311 nan 8.270 nan 0.000 0.494 54 A N 1.405 124.290 122.820 0.109 0.000 2.546 54 A HA 0.192 4.538 4.320 0.042 0.000 0.243 54 A C 0.081 177.831 177.584 0.276 0.000 1.063 54 A CA 0.607 52.736 52.037 0.154 0.000 0.757 54 A CB 0.100 19.125 19.000 0.042 0.000 0.991 54 A HN 0.079 nan 8.150 nan 0.000 0.503 55 T N 2.930 117.699 114.554 0.358 0.000 2.977 55 T HA 0.428 4.803 4.350 0.042 0.000 0.346 55 T C 0.369 175.166 174.700 0.162 0.000 1.140 55 T CA -0.024 62.212 62.100 0.227 0.000 1.040 55 T CB 0.405 69.354 68.868 0.134 0.000 1.046 55 T HN 0.935 nan 8.240 nan 0.000 0.494 56 S N 3.116 118.758 115.700 -0.096 0.000 2.585 56 S HA 0.482 4.977 4.470 0.042 0.000 0.273 56 S C 0.803 175.247 174.600 -0.259 0.000 1.339 56 S CA -0.722 57.115 58.200 -0.605 0.000 1.028 56 S CB 0.844 63.677 63.200 -0.612 0.000 0.906 56 S HN 0.586 nan 8.310 nan 0.000 0.528 57 L N 0.232 121.306 121.223 -0.247 0.000 2.641 57 L HA 0.495 4.860 4.340 0.042 0.000 0.207 57 L C 1.023 177.864 176.870 -0.049 0.000 1.049 57 L CA -0.018 54.761 54.840 -0.102 0.000 0.866 57 L CB 0.269 42.286 42.059 -0.069 0.000 1.264 57 L HN 0.742 nan 8.230 nan 0.000 0.483 58 R N -0.116 120.348 120.500 -0.060 0.000 2.663 58 R HA 0.554 4.919 4.340 0.042 0.000 0.267 58 R C -2.024 174.224 176.300 -0.086 0.000 1.038 58 R CA -0.507 55.577 56.100 -0.028 0.000 0.886 58 R CB 2.581 32.851 30.300 -0.050 0.000 1.249 58 R HN 0.007 nan 8.270 nan 0.000 0.463 59 I N 4.666 125.160 120.570 -0.126 0.000 2.569 59 I HA 0.585 4.780 4.170 0.042 0.000 0.296 59 I C -1.788 174.232 176.117 -0.162 0.000 1.028 59 I CA -1.169 59.975 61.300 -0.260 0.000 1.082 59 I CB 1.666 39.295 38.000 -0.620 0.000 1.264 59 I HN 0.643 nan 8.210 nan 0.000 0.429 60 L N 5.151 126.311 121.223 -0.106 0.000 2.505 60 L HA 0.605 4.970 4.340 0.042 0.000 0.259 60 L C -1.429 175.441 176.870 -0.001 0.000 0.952 60 L CA -0.622 54.182 54.840 -0.060 0.000 0.840 60 L CB 1.537 43.561 42.059 -0.057 0.000 1.358 60 L HN 0.500 nan 8.230 nan 0.000 0.409 61 N N 2.130 120.826 118.700 -0.008 0.000 2.439 61 N HA 0.243 5.008 4.740 0.042 0.000 0.249 61 N C -0.277 175.224 175.510 -0.016 0.000 1.003 61 N CA -0.242 52.822 53.050 0.022 0.000 0.942 61 N CB 0.860 39.348 38.487 0.001 0.000 1.115 61 N HN 0.886 nan 8.380 nan 0.000 0.505 62 N N 3.002 121.693 118.700 -0.015 0.000 2.268 62 N HA 0.149 4.915 4.740 0.042 0.000 0.204 62 N C 1.034 176.406 175.510 -0.231 0.000 1.124 62 N CA 0.279 53.287 53.050 -0.069 0.000 0.838 62 N CB -0.019 38.467 38.487 -0.001 0.000 0.994 62 N HN 0.648 nan 8.380 nan 0.000 0.489 63 G N -0.023 108.665 108.800 -0.187 0.000 2.205 63 G HA2 -0.317 3.669 3.960 0.042 0.000 0.261 63 G HA3 -0.317 3.669 3.960 0.042 0.000 0.261 63 G C 0.630 175.366 174.900 -0.273 0.000 0.980 63 G CA 0.651 45.589 45.100 -0.270 0.000 0.632 63 G HN 0.566 nan 8.290 nan 0.000 0.533 64 H N -0.523 118.623 119.070 0.127 0.000 2.927 64 H HA 0.652 5.233 4.556 0.042 0.000 0.255 64 H C 1.257 176.688 175.328 0.171 0.000 0.974 64 H CA 1.317 57.510 56.048 0.241 0.000 1.199 64 H CB 0.888 30.758 29.762 0.180 0.000 1.447 64 H HN 1.187 nan 8.280 nan 0.000 0.467 65 A N 0.757 123.677 122.820 0.167 0.000 2.467 65 A HA 0.457 4.802 4.320 0.042 0.000 0.301 65 A C -1.704 175.987 177.584 0.178 0.000 1.126 65 A CA -0.789 51.303 52.037 0.092 0.000 0.632 65 A CB 0.296 19.268 19.000 -0.048 0.000 1.331 65 A HN 0.098 nan 8.150 nan 0.000 0.482 66 F N 0.428 120.487 119.950 0.183 0.000 2.470 66 F HA 0.823 5.381 4.527 0.051 0.000 0.329 66 F C -0.318 175.505 175.800 0.038 0.000 1.072 66 F CA -1.007 57.009 58.000 0.028 0.000 0.989 66 F CB 1.410 40.350 39.000 -0.100 0.000 1.193 66 F HN 0.380 nan 8.300 nan 0.000 0.481 67 N N 2.104 120.849 118.700 0.075 0.000 2.352 67 N HA 0.380 5.145 4.740 0.042 0.000 0.291 67 N C -1.739 173.661 175.510 -0.184 0.000 1.040 67 N CA -0.519 52.491 53.050 -0.067 0.000 0.864 67 N CB 2.721 41.181 38.487 -0.046 0.000 1.440 67 N HN 0.465 nan 8.380 nan 0.000 0.483 68 V N 2.513 122.154 119.914 -0.456 0.000 2.350 68 V HA 0.214 4.359 4.120 0.042 0.000 0.276 68 V C 0.135 175.980 176.094 -0.415 0.000 1.028 68 V CA -0.515 61.421 62.300 -0.607 0.000 0.860 68 V CB 1.204 32.346 31.823 -1.135 0.000 0.990 68 V HN 0.468 nan 8.190 nan 0.000 0.453 69 E N 4.061 124.086 120.200 -0.292 0.000 2.204 69 E HA 0.547 4.923 4.350 0.042 0.000 0.276 69 E C -1.131 175.318 176.600 -0.251 0.000 0.974 69 E CA -0.329 55.992 56.400 -0.133 0.000 0.815 69 E CB 2.189 31.835 29.700 -0.090 0.000 1.119 69 E HN 0.428 nan 8.360 nan 0.000 0.393 70 F N 0.456 120.401 119.950 -0.009 0.000 2.538 70 F HA 0.134 4.685 4.527 0.039 0.000 0.325 70 F C 0.704 176.532 175.800 0.046 0.000 1.066 70 F CA -1.052 56.964 58.000 0.028 0.000 0.946 70 F CB 1.164 40.177 39.000 0.022 0.000 1.199 70 F HN 0.196 nan 8.300 nan 0.000 0.473 71 D N 1.885 122.416 120.400 0.219 0.000 2.342 71 D HA 0.054 4.719 4.640 0.042 0.000 0.260 71 D C -0.114 176.307 176.300 0.200 0.000 1.278 71 D CA 0.007 54.107 54.000 0.167 0.000 0.910 71 D CB 0.329 41.200 40.800 0.119 0.000 1.079 71 D HN 0.524 nan 8.370 nan 0.000 0.496 72 D N 1.007 121.539 120.400 0.221 0.000 2.643 72 D HA -0.036 4.629 4.640 0.042 0.000 0.244 72 D C 0.802 177.263 176.300 0.269 0.000 1.257 72 D CA -0.268 53.886 54.000 0.256 0.000 0.831 72 D CB -0.321 40.727 40.800 0.413 0.000 1.043 72 D HN 0.182 nan 8.370 nan 0.000 0.488 73 S N -1.187 114.625 115.700 0.186 0.000 2.527 73 S HA 0.040 4.535 4.470 0.042 0.000 0.222 73 S C 0.753 175.430 174.600 0.127 0.000 0.985 73 S CA 0.079 58.376 58.200 0.162 0.000 0.921 73 S CB 0.001 63.269 63.200 0.113 0.000 0.772 73 S HN 0.292 nan 8.310 nan 0.000 0.529 74 Q N -0.054 119.807 119.800 0.101 0.000 2.544 74 Q HA 0.367 4.732 4.340 0.042 0.000 0.291 74 Q C -1.693 174.325 176.000 0.030 0.000 1.068 74 Q CA -0.931 54.908 55.803 0.061 0.000 0.785 74 Q CB 1.116 29.885 28.738 0.051 0.000 1.481 74 Q HN -0.001 nan 8.270 nan 0.000 0.430 75 D N 1.391 121.791 120.400 -0.000 0.000 2.671 75 D HA 0.052 4.718 4.640 0.042 0.000 0.228 75 D C 0.177 176.478 176.300 0.002 0.000 1.102 75 D CA 0.529 54.512 54.000 -0.028 0.000 1.044 75 D CB 0.291 41.064 40.800 -0.044 0.000 1.113 75 D HN 0.289 nan 8.370 nan 0.000 0.480 76 K N -0.006 120.408 120.400 0.022 0.000 2.211 76 K HA 0.193 4.538 4.320 0.042 0.000 0.201 76 K C 0.534 177.167 176.600 0.056 0.000 1.052 76 K CA 0.366 56.680 56.287 0.045 0.000 0.973 76 K CB 0.686 33.227 32.500 0.069 0.000 0.766 76 K HN 0.133 nan 8.250 nan 0.000 0.466 77 A N 1.285 124.133 122.820 0.047 0.000 2.446 77 A HA 0.491 4.836 4.320 0.042 0.000 0.282 77 A C -0.870 176.796 177.584 0.136 0.000 1.102 77 A CA -0.743 51.357 52.037 0.105 0.000 0.737 77 A CB 0.987 19.938 19.000 -0.082 0.000 1.212 77 A HN -0.021 nan 8.150 nan 0.000 0.434 78 V N 0.244 120.266 119.914 0.180 0.000 3.078 78 V HA 0.919 5.065 4.120 0.042 0.000 0.311 78 V C -1.232 174.880 176.094 0.030 0.000 1.138 78 V CA -1.002 61.358 62.300 0.098 0.000 1.007 78 V CB 1.755 33.572 31.823 -0.009 0.000 1.045 78 V HN 1.073 nan 8.190 nan 0.000 0.432 79 L N 2.644 123.812 121.223 -0.092 0.000 2.341 79 L HA 0.847 5.212 4.340 0.042 0.000 0.278 79 L C -0.284 176.474 176.870 -0.186 0.000 1.005 79 L CA 0.078 54.745 54.840 -0.288 0.000 0.818 79 L CB 1.386 43.030 42.059 -0.691 0.000 1.259 79 L HN 0.977 nan 8.230 nan 0.000 0.418 80 K N 2.744 123.034 120.400 -0.183 0.000 2.499 80 K HA 0.865 5.210 4.320 0.042 0.000 0.277 80 K C -0.307 176.206 176.600 -0.144 0.000 1.025 80 K CA -0.626 55.591 56.287 -0.116 0.000 0.900 80 K CB 1.662 34.120 32.500 -0.069 0.000 1.494 80 K HN 0.887 nan 8.250 nan 0.000 0.442 81 G N 0.030 108.771 108.800 -0.099 0.000 2.593 81 G HA2 0.058 4.043 3.960 0.042 0.000 0.237 81 G HA3 0.058 4.043 3.960 0.042 0.000 0.237 81 G C 0.543 175.376 174.900 -0.112 0.000 1.312 81 G CA 0.095 45.146 45.100 -0.082 0.000 0.896 81 G HN 1.333 nan 8.290 nan 0.000 0.574 82 G N -0.554 108.215 108.800 -0.052 0.000 2.651 82 G HA2 -0.112 3.873 3.960 0.042 0.000 0.315 82 G HA3 -0.112 3.873 3.960 0.042 0.000 0.315 82 G C -0.276 174.629 174.900 0.008 0.000 1.258 82 G CA 1.987 47.090 45.100 0.005 0.000 1.002 82 G HN 1.585 nan 8.290 nan 0.000 0.551 83 P HA 0.276 nan 4.420 nan 0.000 0.255 83 P C 0.672 177.931 177.300 -0.069 0.000 1.248 83 P CA 0.268 63.353 63.100 -0.024 0.000 0.807 83 P CB 0.023 31.717 31.700 -0.009 0.000 1.150 84 L N 0.389 121.537 121.223 -0.125 0.000 2.375 84 L HA 0.354 4.719 4.340 0.042 0.000 0.271 84 L C 0.289 177.165 176.870 0.010 0.000 1.107 84 L CA -0.415 54.362 54.840 -0.105 0.000 0.806 84 L CB 0.381 42.284 42.059 -0.260 0.000 1.146 84 L HN -0.259 nan 8.230 nan 0.000 0.447 85 D N 1.960 122.418 120.400 0.096 0.000 2.303 85 D HA 0.544 5.210 4.640 0.042 0.000 0.236 85 D C 0.510 176.868 176.300 0.097 0.000 1.068 85 D CA 0.538 54.581 54.000 0.071 0.000 0.830 85 D CB 1.830 42.658 40.800 0.047 0.000 1.109 85 D HN 0.767 nan 8.370 nan 0.000 0.496 86 G N 2.369 111.187 108.800 0.030 0.000 2.542 86 G HA2 -0.178 3.808 3.960 0.042 0.000 0.235 86 G HA3 -0.178 3.808 3.960 0.042 0.000 0.235 86 G C -0.519 174.391 174.900 0.016 0.000 1.286 86 G CA -0.521 44.563 45.100 -0.026 0.000 0.904 86 G HN 0.516 nan 8.290 nan 0.000 0.577 87 T N 0.703 115.202 114.554 -0.092 0.000 2.812 87 T HA 0.618 4.993 4.350 0.042 0.000 0.282 87 T C -1.310 173.278 174.700 -0.187 0.000 0.990 87 T CA -0.086 61.969 62.100 -0.075 0.000 0.960 87 T CB 1.340 70.134 68.868 -0.124 0.000 0.948 87 T HN 0.521 nan 8.240 nan 0.000 0.438 88 Y N 1.778 121.959 120.300 -0.199 0.000 2.328 88 Y HA 0.499 5.074 4.550 0.042 0.000 0.336 88 Y C 0.575 176.346 175.900 -0.216 0.000 0.960 88 Y CA -1.110 56.864 58.100 -0.211 0.000 1.134 88 Y CB 1.273 39.635 38.460 -0.162 0.000 1.166 88 Y HN 0.407 nan 8.280 nan 0.000 0.464 89 R N 3.309 123.598 120.500 -0.353 0.000 2.254 89 R HA 0.385 4.750 4.340 0.042 0.000 0.318 89 R C -0.867 175.334 176.300 -0.166 0.000 1.031 89 R CA -0.986 54.888 56.100 -0.376 0.000 0.905 89 R CB 0.587 30.375 30.300 -0.853 0.000 1.050 89 R HN 0.706 nan 8.270 nan 0.000 0.456 90 L N 5.836 127.061 121.223 0.004 0.000 2.534 90 L HA 0.029 4.395 4.340 0.042 0.000 0.271 90 L C 0.501 177.333 176.870 -0.063 0.000 1.178 90 L CA 0.937 55.648 54.840 -0.214 0.000 0.907 90 L CB 0.522 42.313 42.059 -0.447 0.000 1.164 90 L HN 0.861 nan 8.230 nan 0.000 0.482 91 I N 2.701 123.303 120.570 0.052 0.000 3.445 91 I HA 0.161 4.356 4.170 0.042 0.000 0.288 91 I C -0.036 176.204 176.117 0.205 0.000 1.198 91 I CA 0.188 61.629 61.300 0.234 0.000 1.417 91 I CB 0.244 38.478 38.000 0.391 0.000 1.205 91 I HN 0.919 nan 8.210 nan 0.000 0.448 92 Q N 0.121 120.005 119.800 0.139 0.000 2.756 92 Q HA 0.352 4.717 4.340 0.042 0.000 0.295 92 Q C -1.339 174.765 176.000 0.174 0.000 0.903 92 Q CA -0.853 55.069 55.803 0.198 0.000 0.768 92 Q CB 1.206 29.992 28.738 0.081 0.000 1.472 92 Q HN 0.133 nan 8.270 nan 0.000 0.416 93 F N -1.093 118.950 119.950 0.155 0.000 2.603 93 F HA 0.926 5.472 4.527 0.032 0.000 0.317 93 F C -0.805 174.977 175.800 -0.030 0.000 1.066 93 F CA -0.589 57.400 58.000 -0.018 0.000 0.941 93 F CB 1.918 40.866 39.000 -0.086 0.000 1.291 93 F HN 0.886 nan 8.300 nan 0.000 0.472 94 H N -0.643 118.472 119.070 0.076 0.000 2.933 94 H HA 0.648 5.229 4.556 0.041 0.000 0.310 94 H C -2.262 172.873 175.328 -0.321 0.000 1.351 94 H CA -1.155 54.800 56.048 -0.155 0.000 1.137 94 H CB 1.825 31.513 29.762 -0.124 0.000 1.853 94 H HN 0.668 nan 8.280 nan 0.000 0.539 95 F N -0.211 119.641 119.950 -0.163 0.000 2.620 95 F HA 0.472 5.030 4.527 0.051 0.000 0.320 95 F C 0.106 175.899 175.800 -0.011 0.000 1.069 95 F CA -0.669 57.330 58.000 -0.001 0.000 0.953 95 F CB 1.995 41.075 39.000 0.132 0.000 1.322 95 F HN 0.422 nan 8.300 nan 0.000 0.479 96 H N 0.010 119.394 119.070 0.523 0.000 2.637 96 H HA 0.421 5.003 4.556 0.044 0.000 0.363 96 H C -1.454 174.201 175.328 0.544 0.000 1.131 96 H CA -0.900 55.353 56.048 0.342 0.000 1.183 96 H CB 2.301 32.229 29.762 0.277 0.000 1.637 96 H HN 0.813 nan 8.280 nan 0.000 0.531 97 W N 1.035 122.589 121.300 0.422 0.000 2.988 97 W HA 0.654 5.354 4.660 0.067 0.000 0.355 97 W C -0.917 175.818 176.519 0.360 0.000 1.233 97 W CA -1.305 56.253 57.345 0.355 0.000 1.176 97 W CB 0.484 30.189 29.460 0.407 0.000 1.477 97 W HN 0.716 nan 8.180 nan 0.000 0.582 98 G N -0.210 108.892 108.800 0.503 0.000 2.601 98 G HA2 0.434 4.419 3.960 0.042 0.000 0.317 98 G HA3 0.434 4.419 3.960 0.042 0.000 0.317 98 G C 0.225 175.364 174.900 0.397 0.000 1.246 98 G CA -0.419 44.924 45.100 0.404 0.000 1.012 98 G HN 0.938 nan 8.290 nan 0.000 0.494 99 S N -1.469 114.419 115.700 0.313 0.000 2.501 99 S HA 0.305 4.800 4.470 0.042 0.000 0.220 99 S C 0.719 175.431 174.600 0.187 0.000 0.997 99 S CA 0.067 58.414 58.200 0.245 0.000 0.919 99 S CB -0.157 63.166 63.200 0.205 0.000 0.778 99 S HN 0.298 nan 8.310 nan 0.000 0.523 100 L N 0.586 121.913 121.223 0.173 0.000 2.359 100 L HA 0.443 4.809 4.340 0.042 0.000 0.256 100 L C -0.172 176.756 176.870 0.097 0.000 1.026 100 L CA -0.836 54.073 54.840 0.115 0.000 0.828 100 L CB 1.834 43.949 42.059 0.092 0.000 1.406 100 L HN -0.134 nan 8.230 nan 0.000 0.413 101 D N 0.928 121.364 120.400 0.059 0.000 2.264 101 D HA -0.070 4.596 4.640 0.042 0.000 0.208 101 D C 1.676 177.983 176.300 0.011 0.000 0.966 101 D CA 1.142 55.167 54.000 0.041 0.000 0.864 101 D CB 0.107 40.919 40.800 0.020 0.000 0.933 101 D HN 0.789 nan 8.370 nan 0.000 0.499 102 G N 0.045 108.844 108.800 -0.001 0.000 2.848 102 G HA2 -0.036 3.949 3.960 0.042 0.000 0.208 102 G HA3 -0.036 3.949 3.960 0.042 0.000 0.208 102 G C 0.450 175.302 174.900 -0.081 0.000 1.152 102 G CA 0.067 45.140 45.100 -0.045 0.000 0.789 102 G HN 0.377 nan 8.290 nan 0.000 0.531 103 Q N -3.509 116.251 119.800 -0.066 0.000 2.534 103 Q HA 0.615 4.980 4.340 0.042 0.000 0.290 103 Q C 0.079 175.939 176.000 -0.233 0.000 0.991 103 Q CA -0.561 55.110 55.803 -0.220 0.000 0.783 103 Q CB 1.604 30.281 28.738 -0.101 0.000 1.470 103 Q HN 0.326 nan 8.270 nan 0.000 0.406 104 G N 0.525 108.910 108.800 -0.692 0.000 3.382 104 G HA2 -0.157 3.828 3.960 0.042 0.000 0.214 104 G HA3 -0.157 3.828 3.960 0.042 0.000 0.214 104 G C 0.080 174.813 174.900 -0.278 0.000 1.025 104 G CA 0.069 44.931 45.100 -0.398 0.000 0.869 104 G HN 1.124 nan 8.290 nan 0.000 0.458 105 S N 0.420 116.003 115.700 -0.195 0.000 2.603 105 S HA 0.604 5.099 4.470 0.042 0.000 0.268 105 S C 0.824 175.420 174.600 -0.005 0.000 1.317 105 S CA 0.646 58.908 58.200 0.103 0.000 1.012 105 S CB 2.081 65.497 63.200 0.361 0.000 0.926 105 S HN 0.368 nan 8.310 nan 0.000 0.539 106 E N 0.690 120.997 120.200 0.178 0.000 2.094 106 E HA 0.047 4.422 4.350 0.042 0.000 0.193 106 E C -0.130 176.472 176.600 0.004 0.000 0.950 106 E CA 0.344 56.807 56.400 0.106 0.000 0.842 106 E CB -0.226 29.494 29.700 0.034 0.000 0.816 106 E HN 0.785 nan 8.360 nan 0.000 0.465 107 H N 0.939 120.125 119.070 0.192 0.000 2.771 107 H HA 0.094 4.674 4.556 0.041 0.000 0.364 107 H C 0.155 175.632 175.328 0.248 0.000 1.133 107 H CA 0.582 56.752 56.048 0.203 0.000 1.423 107 H CB 0.760 30.684 29.762 0.271 0.000 1.425 107 H HN 0.047 nan 8.280 nan 0.000 0.606 108 T N -0.990 113.675 114.554 0.185 0.000 2.924 108 T HA 0.625 5.000 4.350 0.042 0.000 0.291 108 T C -0.772 173.896 174.700 -0.053 0.000 1.045 108 T CA -1.027 61.080 62.100 0.012 0.000 1.015 108 T CB 1.302 70.135 68.868 -0.059 0.000 1.103 108 T HN 0.276 nan 8.240 nan 0.000 0.496 109 V N 2.430 122.258 119.914 -0.143 0.000 2.376 109 V HA 0.334 4.479 4.120 0.042 0.000 0.287 109 V C -0.582 175.426 176.094 -0.145 0.000 1.015 109 V CA -0.693 61.499 62.300 -0.180 0.000 0.834 109 V CB 0.837 32.594 31.823 -0.111 0.000 1.001 109 V HN 1.115 nan 8.190 nan 0.000 0.428 110 D N 5.185 125.500 120.400 -0.142 0.000 2.686 110 D HA -0.187 4.478 4.640 0.042 0.000 0.235 110 D C 1.073 177.324 176.300 -0.082 0.000 1.160 110 D CA 0.928 54.878 54.000 -0.083 0.000 0.645 110 D CB -0.437 40.341 40.800 -0.037 0.000 1.039 110 D HN 0.829 nan 8.370 nan 0.000 0.423 111 K N -2.803 117.540 120.400 -0.094 0.000 3.547 111 K HA -0.268 4.077 4.320 0.042 0.000 0.309 111 K C 0.609 177.135 176.600 -0.122 0.000 1.324 111 K CA 1.341 57.575 56.287 -0.089 0.000 0.988 111 K CB -1.326 31.136 32.500 -0.063 0.000 1.261 111 K HN 0.594 nan 8.250 nan 0.000 0.444 112 K N 2.531 122.833 120.400 -0.164 0.000 2.379 112 K HA 0.104 4.450 4.320 0.042 0.000 0.284 112 K C -0.414 176.003 176.600 -0.305 0.000 1.044 112 K CA 0.211 56.345 56.287 -0.255 0.000 0.974 112 K CB 0.475 32.773 32.500 -0.337 0.000 0.962 112 K HN -0.001 nan 8.250 nan 0.000 0.474 113 K N 3.499 123.715 120.400 -0.305 0.000 2.156 113 K HA 0.184 4.529 4.320 0.042 0.000 0.271 113 K C -0.845 175.547 176.600 -0.347 0.000 0.995 113 K CA -0.600 55.515 56.287 -0.286 0.000 0.890 113 K CB 0.871 33.188 32.500 -0.305 0.000 1.073 113 K HN 0.382 nan 8.250 nan 0.000 0.454 114 Y N -0.000 120.182 120.300 -0.197 0.000 2.408 114 Y HA 0.180 4.754 4.550 0.041 0.000 0.324 114 Y C 1.409 177.291 175.900 -0.029 0.000 1.302 114 Y CA -0.111 57.934 58.100 -0.091 0.000 1.384 114 Y CB 1.039 39.488 38.460 -0.017 0.000 1.367 114 Y HN 0.737 nan 8.280 nan 0.000 0.525 115 A N 0.734 123.683 122.820 0.214 0.000 2.014 115 A HA 0.389 4.734 4.320 0.042 0.000 0.218 115 A C 0.745 178.476 177.584 0.245 0.000 1.163 115 A CA 1.519 53.651 52.037 0.158 0.000 0.652 115 A CB -0.523 18.552 19.000 0.125 0.000 0.808 115 A HN 0.738 nan 8.150 nan 0.000 0.449 116 A N -1.662 121.356 122.820 0.329 0.000 2.564 116 A HA 0.666 5.011 4.320 0.042 0.000 0.291 116 A C -1.063 176.792 177.584 0.452 0.000 1.102 116 A CA -0.245 52.056 52.037 0.441 0.000 0.660 116 A CB 0.727 20.034 19.000 0.511 0.000 1.283 116 A HN 0.211 nan 8.150 nan 0.000 0.430 117 E N 0.042 120.519 120.200 0.463 0.000 2.291 117 E HA 0.493 4.868 4.350 0.042 0.000 0.276 117 E C -2.026 174.657 176.600 0.138 0.000 0.896 117 E CA -0.648 55.923 56.400 0.285 0.000 0.774 117 E CB 1.730 31.573 29.700 0.238 0.000 1.227 117 E HN 0.747 nan 8.360 nan 0.000 0.413 118 L N 4.696 125.917 121.223 -0.002 0.000 2.292 118 L HA 0.401 4.767 4.340 0.042 0.000 0.284 118 L C -1.396 175.358 176.870 -0.194 0.000 1.065 118 L CA -0.001 54.626 54.840 -0.355 0.000 0.806 118 L CB 0.810 42.655 42.059 -0.356 0.000 1.175 118 L HN 0.621 nan 8.230 nan 0.000 0.431 119 H N 5.597 124.487 119.070 -0.300 0.000 2.638 119 H HA 0.445 5.028 4.556 0.044 0.000 0.317 119 H C -1.001 174.189 175.328 -0.231 0.000 1.006 119 H CA -0.847 55.084 56.048 -0.195 0.000 1.222 119 H CB 1.280 30.924 29.762 -0.196 0.000 1.419 119 H HN 0.495 nan 8.280 nan 0.000 0.489 120 L N 4.617 125.862 121.223 0.037 0.000 2.255 120 L HA 0.263 4.629 4.340 0.042 0.000 0.289 120 L C -0.397 176.418 176.870 -0.093 0.000 1.046 120 L CA -0.666 54.173 54.840 -0.003 0.000 0.816 120 L CB 1.056 43.165 42.059 0.083 0.000 1.197 120 L HN 0.360 nan 8.230 nan 0.000 0.427 121 V N 2.926 122.754 119.914 -0.144 0.000 2.439 121 V HA 0.387 4.533 4.120 0.042 0.000 0.282 121 V C -0.531 175.464 176.094 -0.164 0.000 1.039 121 V CA -0.622 61.663 62.300 -0.024 0.000 0.913 121 V CB 1.061 32.992 31.823 0.179 0.000 0.983 121 V HN 0.649 nan 8.190 nan 0.000 0.460 122 H N 3.190 122.362 119.070 0.169 0.000 2.768 122 H HA 0.615 5.196 4.556 0.042 0.000 0.371 122 H C -0.857 174.678 175.328 0.345 0.000 1.151 122 H CA -0.669 55.492 56.048 0.189 0.000 1.165 122 H CB 1.563 31.385 29.762 0.099 0.000 1.722 122 H HN 0.785 nan 8.280 nan 0.000 0.543 123 W N 1.250 122.751 121.300 0.335 0.000 2.666 123 W HA 0.437 5.122 4.660 0.041 0.000 0.334 123 W C -0.659 175.846 176.519 -0.023 0.000 1.051 123 W CA -0.922 56.535 57.345 0.188 0.000 1.224 123 W CB 0.907 30.464 29.460 0.162 0.000 1.405 123 W HN 0.460 nan 8.180 nan 0.000 0.513 124 N N 2.603 121.255 118.700 -0.079 0.000 2.427 124 N HA -0.058 4.707 4.740 0.042 0.000 0.269 124 N C 1.557 176.949 175.510 -0.197 0.000 1.235 124 N CA 0.929 53.588 53.050 -0.652 0.000 0.934 124 N CB 1.154 39.287 38.487 -0.590 0.000 1.121 124 N HN 0.540 nan 8.380 nan 0.000 0.480 125 T N 2.143 116.460 114.554 -0.394 0.000 2.699 125 T HA -0.317 4.058 4.350 0.042 0.000 0.268 125 T C 1.732 176.393 174.700 -0.065 0.000 1.036 125 T CA 1.797 63.775 62.100 -0.203 0.000 1.147 125 T CB -0.273 68.431 68.868 -0.274 0.000 0.862 125 T HN 0.737 nan 8.240 nan 0.000 0.446 126 K N 0.841 121.064 120.400 -0.296 0.000 2.207 126 K HA -0.260 4.085 4.320 0.042 0.000 0.208 126 K C 1.509 177.916 176.600 -0.322 0.000 1.046 126 K CA 1.984 58.039 56.287 -0.386 0.000 0.929 126 K CB -0.744 31.368 32.500 -0.646 0.000 0.720 126 K HN 0.502 nan 8.250 nan 0.000 0.463 127 Y N 0.128 120.464 120.300 0.061 0.000 2.466 127 Y HA 0.257 4.832 4.550 0.041 0.000 0.272 127 Y C 1.962 177.910 175.900 0.079 0.000 1.169 127 Y CA 0.073 58.206 58.100 0.055 0.000 1.285 127 Y CB 0.402 38.870 38.460 0.014 0.000 1.078 127 Y HN 0.432 nan 8.280 nan 0.000 0.523 128 G N 0.648 109.630 108.800 0.303 0.000 2.609 128 G HA2 -0.364 3.622 3.960 0.042 0.000 0.235 128 G HA3 -0.364 3.622 3.960 0.042 0.000 0.235 128 G C -0.024 174.896 174.900 0.032 0.000 1.177 128 G CA 0.768 46.008 45.100 0.235 0.000 0.707 128 G HN 0.538 nan 8.290 nan 0.000 0.513 129 D N -2.155 118.084 120.400 -0.269 0.000 2.599 129 D HA 0.571 5.237 4.640 0.042 0.000 0.252 129 D C 0.572 176.411 176.300 -0.768 0.000 1.232 129 D CA -0.317 53.216 54.000 -0.778 0.000 0.819 129 D CB 0.102 40.686 40.800 -0.360 0.000 1.401 129 D HN 0.224 nan 8.370 nan 0.000 0.429 130 F N 1.016 120.304 119.950 -1.103 0.000 2.134 130 F HA 0.073 4.626 4.527 0.043 0.000 0.299 130 F C 2.126 177.750 175.800 -0.293 0.000 1.097 130 F CA 2.277 59.877 58.000 -0.666 0.000 1.264 130 F CB -0.254 38.414 39.000 -0.552 0.000 1.001 130 F HN 0.524 nan 8.300 nan 0.000 0.479 131 G N 0.318 109.100 108.800 -0.031 0.000 2.422 131 G HA2 -0.224 3.761 3.960 0.042 0.000 0.218 131 G HA3 -0.224 3.761 3.960 0.042 0.000 0.218 131 G C 1.770 176.586 174.900 -0.140 0.000 1.146 131 G CA 0.595 45.679 45.100 -0.027 0.000 0.769 131 G HN 0.176 nan 8.290 nan 0.000 0.547 132 K N 0.706 121.013 120.400 -0.155 0.000 2.103 132 K HA 0.148 4.493 4.320 0.042 0.000 0.204 132 K C 2.923 179.376 176.600 -0.245 0.000 1.052 132 K CA 0.983 57.180 56.287 -0.150 0.000 0.945 132 K CB -0.541 31.918 32.500 -0.069 0.000 0.722 132 K HN 0.240 nan 8.250 nan 0.000 0.443 133 A N 1.457 124.140 122.820 -0.227 0.000 1.908 133 A HA -0.141 4.204 4.320 0.042 0.000 0.218 133 A C 2.238 179.613 177.584 -0.348 0.000 1.181 133 A CA 2.030 53.935 52.037 -0.221 0.000 0.627 133 A CB -0.827 18.161 19.000 -0.021 0.000 0.818 133 A HN 0.174 nan 8.150 nan 0.000 0.445 134 V N -2.441 117.212 119.914 -0.436 0.000 3.078 134 V HA -0.165 3.981 4.120 0.042 0.000 0.265 134 V C 1.505 177.459 176.094 -0.233 0.000 1.122 134 V CA 1.878 63.960 62.300 -0.364 0.000 1.141 134 V CB -1.109 30.470 31.823 -0.408 0.000 0.735 134 V HN 0.642 nan 8.190 nan 0.000 0.498 135 Q N 0.328 119.981 119.800 -0.245 0.000 2.365 135 Q HA 0.213 4.579 4.340 0.042 0.000 0.203 135 Q C -0.120 175.737 176.000 -0.237 0.000 0.929 135 Q CA 0.106 55.791 55.803 -0.197 0.000 0.948 135 Q CB 0.215 28.851 28.738 -0.171 0.000 1.043 135 Q HN 0.662 nan 8.270 nan 0.000 0.505 136 Q N 0.167 119.783 119.800 -0.307 0.000 2.365 136 Q HA 0.224 4.589 4.340 0.042 0.000 0.269 136 Q C -2.020 173.893 176.000 -0.145 0.000 1.061 136 Q CA -2.293 53.313 55.803 -0.327 0.000 0.816 136 Q CB 1.412 29.680 28.738 -0.784 0.000 1.325 136 Q HN -0.107 nan 8.270 nan 0.000 0.446 137 P HA -0.117 nan 4.420 nan 0.000 0.223 137 P C 0.064 177.388 177.300 0.040 0.000 1.151 137 P CA 1.203 64.302 63.100 -0.002 0.000 0.787 137 P CB 0.353 32.064 31.700 0.018 0.000 0.788 138 D N -1.238 119.218 120.400 0.094 0.000 2.755 138 D HA 0.166 4.831 4.640 0.042 0.000 0.257 138 D C 1.508 177.983 176.300 0.293 0.000 1.291 138 D CA -0.595 53.518 54.000 0.189 0.000 0.836 138 D CB -0.850 40.082 40.800 0.220 0.000 1.059 138 D HN 0.011 nan 8.370 nan 0.000 0.486 139 G N 0.155 109.046 108.800 0.152 0.000 2.408 139 G HA2 0.113 4.098 3.960 0.042 0.000 0.215 139 G HA3 0.113 4.098 3.960 0.042 0.000 0.215 139 G C 0.625 175.657 174.900 0.220 0.000 1.156 139 G CA 0.254 45.440 45.100 0.144 0.000 0.793 139 G HN 0.302 nan 8.290 nan 0.000 0.535 140 L N -0.161 121.171 121.223 0.180 0.000 2.341 140 L HA 0.745 5.111 4.340 0.042 0.000 0.267 140 L C -0.618 176.303 176.870 0.085 0.000 1.009 140 L CA -1.146 53.810 54.840 0.193 0.000 0.819 140 L CB 2.442 44.501 42.059 0.001 0.000 1.323 140 L HN 0.048 nan 8.230 nan 0.000 0.425 141 A N 1.986 124.813 122.820 0.011 0.000 2.335 141 A HA 0.747 5.092 4.320 0.042 0.000 0.304 141 A C -1.032 176.421 177.584 -0.220 0.000 1.118 141 A CA -0.454 51.369 52.037 -0.357 0.000 0.757 141 A CB 1.530 20.052 19.000 -0.798 0.000 1.188 141 A HN 0.351 nan 8.150 nan 0.000 0.460 142 V N 3.391 123.006 119.914 -0.499 0.000 2.384 142 V HA 0.366 4.511 4.120 0.042 0.000 0.287 142 V C -0.512 175.391 176.094 -0.318 0.000 1.020 142 V CA -0.542 61.471 62.300 -0.480 0.000 0.850 142 V CB 1.362 32.527 31.823 -1.096 0.000 0.987 142 V HN 0.807 nan 8.190 nan 0.000 0.436 143 L N 5.334 126.538 121.223 -0.033 0.000 2.261 143 L HA 0.767 5.133 4.340 0.042 0.000 0.289 143 L C 0.587 177.531 176.870 0.123 0.000 1.059 143 L CA 0.384 55.236 54.840 0.020 0.000 0.816 143 L CB 0.645 42.743 42.059 0.065 0.000 1.191 143 L HN 0.707 nan 8.230 nan 0.000 0.431 144 G N 6.360 115.270 108.800 0.183 0.000 2.356 144 G HA2 0.645 4.630 3.960 0.042 0.000 0.322 144 G HA3 0.645 4.630 3.960 0.042 0.000 0.322 144 G C -0.918 173.938 174.900 -0.074 0.000 1.125 144 G CA -0.452 44.787 45.100 0.232 0.000 0.885 144 G HN 0.599 nan 8.290 nan 0.000 0.467 145 I N 1.548 122.045 120.570 -0.121 0.000 2.534 145 I HA 0.281 4.476 4.170 0.042 0.000 0.288 145 I C -0.861 175.152 176.117 -0.174 0.000 1.077 145 I CA -0.662 60.533 61.300 -0.175 0.000 1.051 145 I CB 2.126 40.097 38.000 -0.049 0.000 1.234 145 I HN 0.242 nan 8.210 nan 0.000 0.425 146 F N 5.852 125.769 119.950 -0.055 0.000 2.429 146 F HA 0.348 4.899 4.527 0.040 0.000 0.348 146 F C 0.016 175.762 175.800 -0.090 0.000 1.109 146 F CA -0.285 57.595 58.000 -0.200 0.000 1.232 146 F CB 0.527 39.023 39.000 -0.840 0.000 1.157 146 F HN 0.156 nan 8.300 nan 0.000 0.564 147 L N 3.516 124.894 121.223 0.260 0.000 2.322 147 L HA 0.442 4.807 4.340 0.042 0.000 0.281 147 L C -0.218 176.819 176.870 0.280 0.000 1.014 147 L CA -0.690 54.289 54.840 0.232 0.000 0.815 147 L CB 1.628 43.836 42.059 0.249 0.000 1.247 147 L HN 0.597 nan 8.230 nan 0.000 0.421 148 K N 1.869 122.410 120.400 0.235 0.000 2.281 148 K HA 0.820 5.165 4.320 0.042 0.000 0.242 148 K C -1.224 175.439 176.600 0.105 0.000 0.971 148 K CA -0.910 55.511 56.287 0.224 0.000 0.834 148 K CB 2.000 34.654 32.500 0.257 0.000 1.181 148 K HN 0.179 nan 8.250 nan 0.000 0.435 149 V N 1.456 121.409 119.914 0.066 0.000 2.407 149 V HA 0.533 4.678 4.120 0.042 0.000 0.278 149 V C 0.441 176.547 176.094 0.019 0.000 1.037 149 V CA 0.507 62.818 62.300 0.019 0.000 0.900 149 V CB 0.437 32.260 31.823 0.000 0.000 0.983 149 V HN 1.117 nan 8.190 nan 0.000 0.459 150 G N 3.589 112.394 108.800 0.009 0.000 3.074 150 G HA2 0.257 4.242 3.960 0.042 0.000 0.127 150 G HA3 0.257 4.242 3.960 0.042 0.000 0.127 150 G C -0.072 174.830 174.900 0.002 0.000 1.216 150 G CA 0.280 45.386 45.100 0.010 0.000 1.390 150 G HN 0.818 nan 8.290 nan 0.000 0.676 151 S N 0.613 116.318 115.700 0.008 0.000 2.585 151 S HA 0.643 5.138 4.470 0.042 0.000 0.273 151 S C 0.587 175.188 174.600 0.003 0.000 1.339 151 S CA 0.460 58.664 58.200 0.005 0.000 1.028 151 S CB 1.289 64.495 63.200 0.011 0.000 0.906 151 S HN 1.785 nan 8.310 nan 0.000 0.528 152 A N 1.305 124.125 122.820 -0.001 0.000 2.425 152 A HA 0.444 4.790 4.320 0.042 0.000 0.242 152 A C 0.314 177.907 177.584 0.016 0.000 1.077 152 A CA -0.406 51.629 52.037 -0.003 0.000 0.781 152 A CB -0.061 18.937 19.000 -0.003 0.000 1.020 152 A HN 0.796 nan 8.150 nan 0.000 0.494 153 K N 2.601 123.016 120.400 0.025 0.000 2.268 153 K HA 0.435 4.780 4.320 0.042 0.000 0.276 153 K C -2.254 174.388 176.600 0.071 0.000 1.080 153 K CA -2.165 54.154 56.287 0.054 0.000 0.910 153 K CB 0.995 33.542 32.500 0.077 0.000 1.163 153 K HN 0.283 nan 8.250 nan 0.000 0.465 154 P HA -0.093 nan 4.420 nan 0.000 0.216 154 P C 0.870 178.234 177.300 0.106 0.000 1.150 154 P CA 1.067 64.208 63.100 0.068 0.000 0.837 154 P CB 0.276 32.004 31.700 0.046 0.000 0.786 155 G N -0.759 108.110 108.800 0.115 0.000 2.598 155 G HA2 -0.162 3.823 3.960 0.042 0.000 0.215 155 G HA3 -0.162 3.823 3.960 0.042 0.000 0.215 155 G C 1.272 176.372 174.900 0.333 0.000 1.131 155 G CA 0.126 45.317 45.100 0.153 0.000 0.785 155 G HN 0.231 nan 8.290 nan 0.000 0.539 156 L N -0.275 121.123 121.223 0.291 0.000 2.416 156 L HA 0.283 4.648 4.340 0.042 0.000 0.216 156 L C 2.506 179.545 176.870 0.281 0.000 1.098 156 L CA 1.035 56.083 54.840 0.347 0.000 0.840 156 L CB -0.011 42.189 42.059 0.236 0.000 0.981 156 L HN 0.168 nan 8.230 nan 0.000 0.462 157 Q N 0.351 120.277 119.800 0.208 0.000 2.135 157 Q HA -0.261 4.105 4.340 0.042 0.000 0.204 157 Q C 2.244 178.352 176.000 0.180 0.000 0.981 157 Q CA 1.839 57.728 55.803 0.144 0.000 0.856 157 Q CB -0.253 28.546 28.738 0.101 0.000 0.902 157 Q HN 0.433 nan 8.270 nan 0.000 0.425 158 K N -0.792 119.783 120.400 0.292 0.000 2.097 158 K HA -0.116 4.229 4.320 0.042 0.000 0.206 158 K C 1.799 178.619 176.600 0.366 0.000 1.049 158 K CA 1.355 57.845 56.287 0.339 0.000 0.933 158 K CB 0.005 32.780 32.500 0.458 0.000 0.717 158 K HN 0.160 nan 8.250 nan 0.000 0.442 159 V N 1.056 121.146 119.914 0.293 0.000 2.270 159 V HA -0.231 3.914 4.120 0.042 0.000 0.245 159 V C 2.391 178.390 176.094 -0.158 0.000 1.043 159 V CA 1.833 64.121 62.300 -0.020 0.000 1.014 159 V CB -0.473 31.367 31.823 0.028 0.000 0.645 159 V HN 0.352 nan 8.190 nan 0.000 0.447 160 V N -0.878 119.012 119.914 -0.039 0.000 2.392 160 V HA -0.251 3.894 4.120 0.042 0.000 0.249 160 V C 1.988 178.020 176.094 -0.103 0.000 1.059 160 V CA 2.506 64.751 62.300 -0.091 0.000 1.051 160 V CB -0.914 30.895 31.823 -0.023 0.000 0.658 160 V HN 0.501 nan 8.190 nan 0.000 0.455 161 D N -0.014 120.368 120.400 -0.031 0.000 2.312 161 D HA -0.033 4.632 4.640 0.042 0.000 0.211 161 D C 1.953 178.226 176.300 -0.045 0.000 0.964 161 D CA 1.429 55.416 54.000 -0.020 0.000 0.877 161 D CB 0.441 41.260 40.800 0.031 0.000 0.924 161 D HN 0.493 nan 8.370 nan 0.000 0.515 162 V N 0.470 120.332 119.914 -0.087 0.000 3.650 162 V HA 0.044 4.190 4.120 0.042 0.000 0.271 162 V C 1.978 177.935 176.094 -0.229 0.000 1.281 162 V CA 0.246 62.473 62.300 -0.121 0.000 1.120 162 V CB -0.049 31.718 31.823 -0.093 0.000 0.856 162 V HN 0.123 nan 8.190 nan 0.000 0.443 163 L N -0.438 120.607 121.223 -0.297 0.000 2.191 163 L HA -0.116 4.250 4.340 0.042 0.000 0.212 163 L C 2.178 178.916 176.870 -0.221 0.000 1.103 163 L CA 1.426 56.049 54.840 -0.362 0.000 0.769 163 L CB -0.631 41.158 42.059 -0.449 0.000 0.908 163 L HN 0.322 nan 8.230 nan 0.000 0.438 164 D N -0.176 120.132 120.400 -0.153 0.000 2.221 164 D HA -0.158 4.507 4.640 0.042 0.000 0.204 164 D C 2.300 178.547 176.300 -0.089 0.000 0.982 164 D CA 1.687 55.626 54.000 -0.101 0.000 0.857 164 D CB 0.045 40.802 40.800 -0.072 0.000 0.934 164 D HN 0.362 nan 8.370 nan 0.000 0.475 165 S N 0.131 115.771 115.700 -0.101 0.000 2.562 165 S HA -0.024 4.471 4.470 0.042 0.000 0.221 165 S C 1.406 175.951 174.600 -0.091 0.000 0.975 165 S CA -0.153 57.999 58.200 -0.081 0.000 0.918 165 S CB -0.276 62.883 63.200 -0.069 0.000 0.772 165 S HN 0.424 nan 8.310 nan 0.000 0.531 166 I N -2.013 118.484 120.570 -0.122 0.000 3.176 166 I HA 0.468 4.663 4.170 0.042 0.000 0.339 166 I C 0.965 177.025 176.117 -0.094 0.000 1.505 166 I CA -0.597 60.637 61.300 -0.111 0.000 0.969 166 I CB 0.200 38.115 38.000 -0.142 0.000 1.636 166 I HN 0.023 nan 8.210 nan 0.000 0.523 167 K N 2.234 122.587 120.400 -0.078 0.000 2.063 167 K HA -0.084 4.261 4.320 0.042 0.000 0.208 167 K C 0.785 177.362 176.600 -0.037 0.000 1.048 167 K CA 2.066 58.317 56.287 -0.060 0.000 0.928 167 K CB 0.115 32.588 32.500 -0.046 0.000 0.713 167 K HN 0.700 nan 8.250 nan 0.000 0.442 168 T N -1.477 113.058 114.554 -0.032 0.000 2.940 168 T HA 0.243 4.619 4.350 0.042 0.000 0.288 168 T C -0.653 174.032 174.700 -0.024 0.000 1.033 168 T CA -1.107 60.982 62.100 -0.018 0.000 1.033 168 T CB 1.896 70.756 68.868 -0.014 0.000 1.079 168 T HN 0.097 nan 8.240 nan 0.000 0.496 169 K N 0.227 120.614 120.400 -0.021 0.000 2.511 169 K HA 0.281 4.626 4.320 0.042 0.000 0.280 169 K C 1.390 177.962 176.600 -0.047 0.000 1.008 169 K CA 1.358 57.619 56.287 -0.044 0.000 1.050 169 K CB -0.706 31.759 32.500 -0.058 0.000 0.889 169 K HN 1.148 nan 8.250 nan 0.000 0.484 170 G N 2.943 111.711 108.800 -0.053 0.000 2.195 170 G HA2 -0.201 3.785 3.960 0.042 0.000 0.246 170 G HA3 -0.201 3.785 3.960 0.042 0.000 0.246 170 G C -0.370 174.505 174.900 -0.042 0.000 0.984 170 G CA -0.079 44.992 45.100 -0.048 0.000 0.633 170 G HN 0.545 nan 8.290 nan 0.000 0.525 171 K N 1.272 121.647 120.400 -0.043 0.000 2.249 171 K HA 0.621 4.966 4.320 0.042 0.000 0.280 171 K C 0.428 176.996 176.600 -0.053 0.000 1.033 171 K CA 0.494 56.753 56.287 -0.046 0.000 0.946 171 K CB 1.614 34.084 32.500 -0.049 0.000 1.005 171 K HN 0.791 nan 8.250 nan 0.000 0.469 172 S N -0.081 115.588 115.700 -0.053 0.000 2.595 172 S HA 0.859 5.355 4.470 0.042 0.000 0.281 172 S C -1.179 173.387 174.600 -0.055 0.000 1.117 172 S CA -0.907 57.257 58.200 -0.060 0.000 0.873 172 S CB 2.206 65.375 63.200 -0.052 0.000 1.108 172 S HN 0.622 nan 8.310 nan 0.000 0.477 173 A N 1.154 123.938 122.820 -0.061 0.000 2.539 173 A HA 0.700 5.045 4.320 0.042 0.000 0.296 173 A C -1.207 176.382 177.584 0.008 0.000 1.073 173 A CA -0.802 51.217 52.037 -0.030 0.000 0.700 173 A CB 0.897 19.874 19.000 -0.038 0.000 1.296 173 A HN 0.804 nan 8.150 nan 0.000 0.405 174 D N 0.306 120.722 120.400 0.028 0.000 2.583 174 D HA 0.220 4.886 4.640 0.042 0.000 0.232 174 D C -1.064 175.330 176.300 0.157 0.000 1.128 174 D CA 1.681 55.714 54.000 0.054 0.000 0.859 174 D CB 0.133 40.950 40.800 0.029 0.000 1.169 174 D HN 0.346 nan 8.370 nan 0.000 0.481 175 F N 1.911 121.809 119.950 -0.087 0.000 2.946 175 F HA 0.086 4.623 4.527 0.016 0.000 0.375 175 F C -0.214 175.537 175.800 -0.083 0.000 1.320 175 F CA -0.508 57.435 58.000 -0.093 0.000 1.181 175 F CB 0.358 39.266 39.000 -0.155 0.000 2.051 175 F HN 0.109 nan 8.300 nan 0.000 0.622 176 T N -1.315 113.125 114.554 -0.189 0.000 2.927 176 T HA 0.328 4.704 4.350 0.042 0.000 0.281 176 T C 0.525 175.103 174.700 -0.204 0.000 0.998 176 T CA -0.517 61.485 62.100 -0.163 0.000 1.019 176 T CB 1.361 70.180 68.868 -0.081 0.000 1.061 176 T HN 0.395 nan 8.240 nan 0.000 0.518 177 N N -0.831 117.805 118.700 -0.106 0.000 2.714 177 N HA -0.180 4.585 4.740 0.042 0.000 0.250 177 N C -0.831 174.644 175.510 -0.059 0.000 1.117 177 N CA 0.448 53.459 53.050 -0.065 0.000 0.719 177 N CB -1.475 36.974 38.487 -0.063 0.000 1.081 177 N HN 0.730 nan 8.380 nan 0.000 0.557 178 F N 1.943 121.764 119.950 -0.215 0.000 2.411 178 F HA 0.299 4.835 4.527 0.015 0.000 0.350 178 F C 0.382 176.265 175.800 0.139 0.000 1.114 178 F CA -0.808 57.126 58.000 -0.110 0.000 1.135 178 F CB 0.791 39.671 39.000 -0.200 0.000 1.120 178 F HN -0.137 nan 8.300 nan 0.000 0.495 179 D N 8.662 128.671 120.400 -0.652 0.000 2.396 179 D HA 0.250 4.916 4.640 0.042 0.000 0.225 179 D C -1.762 174.255 176.300 -0.472 0.000 1.121 179 D CA -2.356 51.435 54.000 -0.349 0.000 0.853 179 D CB 1.679 42.337 40.800 -0.237 0.000 1.043 179 D HN 0.308 nan 8.370 nan 0.000 0.500 180 P HA -0.060 nan 4.420 nan 0.000 0.230 180 P C 1.032 178.384 177.300 0.086 0.000 1.158 180 P CA 0.345 63.495 63.100 0.084 0.000 0.769 180 P CB 0.431 32.127 31.700 -0.007 0.000 0.807 181 R N -0.147 120.410 120.500 0.097 0.000 2.193 181 R HA -0.019 4.346 4.340 0.042 0.000 0.229 181 R C 2.392 178.705 176.300 0.022 0.000 1.110 181 R CA 1.236 57.393 56.100 0.095 0.000 0.988 181 R CB -0.947 29.390 30.300 0.062 0.000 0.871 181 R HN 0.240 nan 8.270 nan 0.000 0.458 182 G N 0.042 108.822 108.800 -0.034 0.000 2.848 182 G HA2 -0.070 3.916 3.960 0.042 0.000 0.208 182 G HA3 -0.070 3.916 3.960 0.042 0.000 0.208 182 G C 1.075 176.010 174.900 0.058 0.000 1.152 182 G CA 0.062 45.154 45.100 -0.014 0.000 0.789 182 G HN 0.180 nan 8.290 nan 0.000 0.531 183 L N 0.040 121.305 121.223 0.070 0.000 2.693 183 L HA 0.402 4.768 4.340 0.042 0.000 0.235 183 L C 0.376 177.281 176.870 0.058 0.000 1.127 183 L CA -0.172 54.725 54.840 0.094 0.000 0.914 183 L CB 0.192 42.287 42.059 0.060 0.000 1.193 183 L HN 0.051 nan 8.230 nan 0.000 0.502 184 L N 1.410 122.657 121.223 0.040 0.000 2.357 184 L HA 0.411 4.776 4.340 0.042 0.000 0.273 184 L C -1.923 174.953 176.870 0.010 0.000 1.080 184 L CA -1.784 53.065 54.840 0.016 0.000 0.803 184 L CB 0.797 42.852 42.059 -0.007 0.000 1.174 184 L HN -0.154 nan 8.230 nan 0.000 0.443 185 P HA 0.179 nan 4.420 nan 0.000 0.282 185 P C -0.079 177.207 177.300 -0.023 0.000 1.287 185 P CA -0.463 62.633 63.100 -0.006 0.000 0.792 185 P CB 1.079 32.773 31.700 -0.010 0.000 1.163 186 E N -0.650 119.534 120.200 -0.027 0.000 2.047 186 E HA -0.058 4.317 4.350 0.042 0.000 0.191 186 E C 0.837 177.406 176.600 -0.052 0.000 0.987 186 E CA 1.021 57.400 56.400 -0.036 0.000 0.799 186 E CB -0.198 29.482 29.700 -0.034 0.000 0.752 186 E HN 0.316 nan 8.360 nan 0.000 0.449 187 S N -0.115 115.544 115.700 -0.068 0.000 2.562 187 S HA 0.225 4.721 4.470 0.042 0.000 0.275 187 S C 0.434 174.985 174.600 -0.082 0.000 1.281 187 S CA -0.515 57.630 58.200 -0.091 0.000 1.045 187 S CB 0.627 63.741 63.200 -0.143 0.000 0.962 187 S HN 0.147 nan 8.310 nan 0.000 0.503 188 L N 2.868 124.053 121.223 -0.062 0.000 2.741 188 L HA 0.282 4.648 4.340 0.042 0.000 0.237 188 L C -0.138 176.761 176.870 0.048 0.000 1.178 188 L CA -0.288 54.544 54.840 -0.014 0.000 0.973 188 L CB -0.127 41.928 42.059 -0.007 0.000 1.255 188 L HN 0.530 nan 8.230 nan 0.000 0.498 189 D N 1.369 121.708 120.400 -0.102 0.000 2.488 189 D HA 0.137 4.802 4.640 0.042 0.000 0.238 189 D C -0.444 175.767 176.300 -0.149 0.000 1.138 189 D CA 0.850 54.720 54.000 -0.216 0.000 0.873 189 D CB 0.500 40.912 40.800 -0.647 0.000 1.183 189 D HN 0.142 nan 8.370 nan 0.000 0.458 190 Y N -0.945 119.318 120.300 -0.061 0.000 2.597 190 Y HA 0.603 5.177 4.550 0.042 0.000 0.340 190 Y C -1.317 174.559 175.900 -0.040 0.000 1.097 190 Y CA -1.492 56.559 58.100 -0.080 0.000 1.037 190 Y CB 0.920 39.374 38.460 -0.011 0.000 1.305 190 Y HN 0.227 nan 8.280 nan 0.000 0.463 191 W N 0.979 122.549 121.300 0.450 0.000 2.516 191 W HA 0.637 5.321 4.660 0.040 0.000 0.343 191 W C -0.586 176.191 176.519 0.430 0.000 1.094 191 W CA -0.708 56.837 57.345 0.335 0.000 1.250 191 W CB 2.229 31.848 29.460 0.264 0.000 1.308 191 W HN 0.722 nan 8.180 nan 0.000 0.588 192 T N 2.041 116.950 114.554 0.592 0.000 2.916 192 T HA 0.649 5.024 4.350 0.042 0.000 0.305 192 T C -1.732 173.223 174.700 0.425 0.000 1.119 192 T CA -0.252 62.108 62.100 0.434 0.000 1.008 192 T CB 1.403 70.468 68.868 0.328 0.000 1.129 192 T HN 0.341 nan 8.240 nan 0.000 0.480 193 Y N 1.727 122.162 120.300 0.225 0.000 2.641 193 Y HA 0.745 5.320 4.550 0.041 0.000 0.333 193 Y C -3.295 172.735 175.900 0.217 0.000 1.174 193 Y CA -2.414 55.798 58.100 0.186 0.000 1.057 193 Y CB 0.658 39.215 38.460 0.161 0.000 1.322 193 Y HN 0.410 nan 8.280 nan 0.000 0.457 194 P HA 0.527 nan 4.420 nan 0.000 0.286 194 P C -0.450 176.951 177.300 0.168 0.000 1.269 194 P CA 0.394 63.536 63.100 0.070 0.000 0.787 194 P CB 1.912 33.684 31.700 0.121 0.000 0.920 195 G N 1.654 110.544 108.800 0.150 0.000 2.896 195 G HA2 0.652 4.637 3.960 0.042 0.000 0.247 195 G HA3 0.652 4.637 3.960 0.042 0.000 0.247 195 G C -1.027 174.054 174.900 0.303 0.000 1.187 195 G CA -0.368 44.941 45.100 0.347 0.000 0.837 195 G HN 0.656 nan 8.290 nan 0.000 0.559 196 S N -1.395 114.561 115.700 0.427 0.000 2.685 196 S HA 0.704 5.199 4.470 0.042 0.000 0.282 196 S C -1.095 173.730 174.600 0.375 0.000 1.159 196 S CA -0.684 57.686 58.200 0.283 0.000 0.833 196 S CB 1.346 64.661 63.200 0.191 0.000 1.151 196 S HN 0.549 nan 8.310 nan 0.000 0.485 197 L N 2.113 123.454 121.223 0.196 0.000 2.485 197 L HA 0.251 4.616 4.340 0.042 0.000 0.275 197 L C 1.972 178.967 176.870 0.207 0.000 1.207 197 L CA 0.863 55.821 54.840 0.197 0.000 0.855 197 L CB 0.224 42.315 42.059 0.053 0.000 1.114 197 L HN 1.078 nan 8.230 nan 0.000 0.485 198 T N -3.166 111.559 114.554 0.285 0.000 3.129 198 T HA 0.083 4.458 4.350 0.042 0.000 0.251 198 T C 0.636 175.434 174.700 0.165 0.000 1.117 198 T CA 0.357 62.600 62.100 0.239 0.000 1.034 198 T CB -0.484 68.536 68.868 0.253 0.000 0.968 198 T HN 0.701 nan 8.240 nan 0.000 0.526 199 T N -1.039 113.465 114.554 -0.083 0.000 2.942 199 T HA 0.630 5.005 4.350 0.042 0.000 0.289 199 T C -3.314 170.773 174.700 -1.022 0.000 1.044 199 T CA -2.558 59.126 62.100 -0.694 0.000 1.023 199 T CB 1.646 70.180 68.868 -0.557 0.000 1.123 199 T HN -0.216 nan 8.240 nan 0.000 0.512 200 P HA 0.102 nan 4.420 nan 0.000 0.264 200 P C -1.742 174.915 177.300 -1.073 0.000 1.179 200 P CA -0.922 61.062 63.100 -1.860 0.000 0.763 200 P CB 0.065 30.004 31.700 -2.934 0.000 0.806 201 P HA 0.063 nan 4.420 nan 0.000 0.249 201 P C 0.262 177.320 177.300 -0.405 0.000 1.241 201 P CA 0.290 62.994 63.100 -0.661 0.000 0.781 201 P CB -0.050 31.537 31.700 -0.188 0.000 1.088 202 L N -2.965 118.037 121.223 -0.368 0.000 4.040 202 L HA -0.209 4.156 4.340 0.042 0.000 0.410 202 L C 0.328 177.175 176.870 -0.038 0.000 1.187 202 L CA 0.043 54.789 54.840 -0.156 0.000 0.956 202 L CB -2.326 39.666 42.059 -0.112 0.000 2.022 202 L HN 0.074 nan 8.230 nan 0.000 0.897 203 L N 0.737 121.932 121.223 -0.046 0.000 2.485 203 L HA 0.024 4.390 4.340 0.042 0.000 0.275 203 L C 1.252 178.130 176.870 0.013 0.000 1.207 203 L CA 0.457 55.287 54.840 -0.017 0.000 0.855 203 L CB 0.228 42.260 42.059 -0.044 0.000 1.114 203 L HN 0.135 nan 8.230 nan 0.000 0.485 204 E N 2.408 122.621 120.200 0.021 0.000 2.028 204 E HA 0.089 4.464 4.350 0.042 0.000 0.275 204 E C 0.109 176.721 176.600 0.020 0.000 1.171 204 E CA -0.228 56.200 56.400 0.047 0.000 1.186 204 E CB 0.128 29.863 29.700 0.058 0.000 1.256 204 E HN 0.731 nan 8.360 nan 0.000 0.474 205 C N -1.296 118.004 119.300 0.000 0.000 3.512 205 C HA 0.402 4.887 4.460 0.042 0.000 0.276 205 C C 0.315 175.279 174.990 -0.044 0.000 1.592 205 C CA -0.624 58.372 59.018 -0.037 0.000 1.803 205 C CB -0.889 26.795 27.740 -0.093 0.000 2.996 205 C HN 0.131 nan 8.230 nan 0.000 0.590 206 V N 2.219 122.099 119.914 -0.057 0.000 2.417 206 V HA 0.453 4.599 4.120 0.042 0.000 0.291 206 V C 0.124 176.087 176.094 -0.218 0.000 1.024 206 V CA 0.350 62.526 62.300 -0.207 0.000 0.861 206 V CB 1.715 33.298 31.823 -0.400 0.000 0.985 206 V HN 0.442 nan 8.190 nan 0.000 0.436 207 T N 4.751 119.144 114.554 -0.268 0.000 2.727 207 T HA 0.269 4.644 4.350 0.042 0.000 0.298 207 T C -0.465 173.989 174.700 -0.410 0.000 0.942 207 T CA -0.008 61.932 62.100 -0.267 0.000 0.997 207 T CB 0.039 68.763 68.868 -0.240 0.000 0.917 207 T HN 0.563 nan 8.240 nan 0.000 0.487 208 W N 3.702 124.770 121.300 -0.387 0.000 2.287 208 W HA 0.531 5.214 4.660 0.039 0.000 0.313 208 W C -0.020 176.349 176.519 -0.249 0.000 1.267 208 W CA -0.721 56.399 57.345 -0.374 0.000 1.201 208 W CB 0.469 29.545 29.460 -0.639 0.000 1.196 208 W HN 0.468 nan 8.180 nan 0.000 0.536 209 I N 4.756 125.342 120.570 0.027 0.000 2.448 209 I HA 0.221 4.416 4.170 0.042 0.000 0.281 209 I C -0.795 175.380 176.117 0.097 0.000 1.027 209 I CA -0.847 60.438 61.300 -0.027 0.000 1.111 209 I CB 0.912 38.715 38.000 -0.328 0.000 1.236 209 I HN -0.084 nan 8.210 nan 0.000 0.452 210 V N 6.977 127.025 119.914 0.224 0.000 2.384 210 V HA 0.387 4.532 4.120 0.042 0.000 0.287 210 V C 0.298 176.538 176.094 0.242 0.000 1.020 210 V CA -0.625 61.776 62.300 0.169 0.000 0.850 210 V CB 1.658 33.557 31.823 0.126 0.000 0.987 210 V HN 0.493 nan 8.190 nan 0.000 0.436 211 L N 4.416 125.681 121.223 0.069 0.000 2.380 211 L HA 0.297 4.663 4.340 0.042 0.000 0.273 211 L C 1.718 178.630 176.870 0.071 0.000 1.138 211 L CA -0.098 54.766 54.840 0.040 0.000 0.832 211 L CB 0.620 42.668 42.059 -0.018 0.000 1.124 211 L HN 0.724 nan 8.230 nan 0.000 0.454 212 K N 2.590 122.882 120.400 -0.180 0.000 2.026 212 K HA -0.130 4.215 4.320 0.042 0.000 0.208 212 K C 0.696 177.299 176.600 0.005 0.000 1.048 212 K CA 1.185 57.301 56.287 -0.286 0.000 0.929 212 K CB 0.200 32.199 32.500 -0.835 0.000 0.713 212 K HN 0.646 nan 8.250 nan 0.000 0.439 213 E N 2.245 122.404 120.200 -0.069 0.000 2.194 213 E HA 0.157 4.532 4.350 0.042 0.000 0.284 213 E C -2.362 174.261 176.600 0.038 0.000 1.035 213 E CA -2.610 53.779 56.400 -0.018 0.000 0.836 213 E CB 1.041 30.699 29.700 -0.069 0.000 1.070 213 E HN 0.151 nan 8.360 nan 0.000 0.401 214 P HA 0.129 nan 4.420 nan 0.000 0.276 214 P C -0.155 177.180 177.300 0.058 0.000 1.252 214 P CA -0.238 62.889 63.100 0.046 0.000 0.802 214 P CB 0.714 32.423 31.700 0.016 0.000 1.035 215 I N -2.306 118.308 120.570 0.073 0.000 2.566 215 I HA 0.483 4.679 4.170 0.042 0.000 0.303 215 I C -0.197 175.973 176.117 0.089 0.000 0.983 215 I CA -0.637 60.709 61.300 0.077 0.000 1.235 215 I CB 1.359 39.412 38.000 0.088 0.000 1.386 215 I HN 0.060 nan 8.210 nan 0.000 0.494 216 S N 3.995 119.737 115.700 0.070 0.000 2.508 216 S HA 0.629 5.125 4.470 0.042 0.000 0.284 216 S C -0.146 174.478 174.600 0.041 0.000 1.192 216 S CA -0.692 57.544 58.200 0.060 0.000 1.070 216 S CB 1.570 64.798 63.200 0.046 0.000 1.004 216 S HN 0.628 nan 8.310 nan 0.000 0.493 217 V N 0.726 120.649 119.914 0.016 0.000 2.960 217 V HA 0.892 5.037 4.120 0.042 0.000 0.315 217 V C 0.079 176.140 176.094 -0.055 0.000 1.087 217 V CA -1.116 61.163 62.300 -0.035 0.000 0.982 217 V CB 1.612 33.373 31.823 -0.103 0.000 1.039 217 V HN 0.838 nan 8.190 nan 0.000 0.437 218 S N 0.909 116.563 115.700 -0.077 0.000 2.652 218 S HA 0.351 4.846 4.470 0.042 0.000 0.270 218 S C 1.224 175.764 174.600 -0.100 0.000 1.243 218 S CA 0.348 58.507 58.200 -0.067 0.000 0.999 218 S CB 1.275 64.444 63.200 -0.051 0.000 0.973 218 S HN 1.114 nan 8.310 nan 0.000 0.544 219 S N 0.629 116.286 115.700 -0.071 0.000 2.370 219 S HA -0.156 4.339 4.470 0.042 0.000 0.226 219 S C 1.653 176.195 174.600 -0.096 0.000 1.033 219 S CA 1.883 60.039 58.200 -0.073 0.000 1.011 219 S CB -0.796 62.379 63.200 -0.041 0.000 0.852 219 S HN 0.816 nan 8.310 nan 0.000 0.457 220 E N 0.923 121.073 120.200 -0.084 0.000 2.077 220 E HA -0.134 4.241 4.350 0.042 0.000 0.193 220 E C 2.343 178.864 176.600 -0.132 0.000 0.989 220 E CA 1.236 57.585 56.400 -0.085 0.000 0.800 220 E CB -0.180 29.484 29.700 -0.059 0.000 0.746 220 E HN 0.588 nan 8.360 nan 0.000 0.452 221 Q N -0.127 119.569 119.800 -0.173 0.000 2.046 221 Q HA -0.107 4.259 4.340 0.042 0.000 0.200 221 Q C 2.342 178.042 176.000 -0.500 0.000 0.975 221 Q CA 1.322 56.964 55.803 -0.267 0.000 0.836 221 Q CB -0.194 28.395 28.738 -0.248 0.000 0.896 221 Q HN 0.187 nan 8.270 nan 0.000 0.428 222 V N 0.525 120.125 119.914 -0.524 0.000 2.548 222 V HA -0.193 3.952 4.120 0.042 0.000 0.249 222 V C 1.910 177.788 176.094 -0.361 0.000 1.055 222 V CA 1.011 62.902 62.300 -0.682 0.000 1.065 222 V CB -0.177 31.378 31.823 -0.445 0.000 0.681 222 V HN 0.276 nan 8.190 nan 0.000 0.462 223 L N 0.184 121.287 121.223 -0.199 0.000 2.079 223 L HA -0.204 4.161 4.340 0.042 0.000 0.210 223 L C 2.408 179.232 176.870 -0.078 0.000 1.081 223 L CA 1.958 56.743 54.840 -0.092 0.000 0.752 223 L CB -0.958 41.065 42.059 -0.061 0.000 0.896 223 L HN 0.324 nan 8.230 nan 0.000 0.433 224 K N -1.841 118.493 120.400 -0.111 0.000 2.148 224 K HA -0.130 4.215 4.320 0.042 0.000 0.204 224 K C 2.068 178.640 176.600 -0.047 0.000 1.050 224 K CA 0.828 57.070 56.287 -0.076 0.000 0.942 224 K CB -0.223 32.226 32.500 -0.085 0.000 0.724 224 K HN 0.088 nan 8.250 nan 0.000 0.446 225 F N 1.637 121.322 119.950 -0.442 0.000 2.126 225 F HA -0.135 4.408 4.527 0.027 0.000 0.299 225 F C 2.014 177.589 175.800 -0.377 0.000 1.096 225 F CA 1.258 58.811 58.000 -0.746 0.000 1.255 225 F CB -0.559 37.592 39.000 -1.415 0.000 0.997 225 F HN -0.053 nan 8.300 nan 0.000 0.479 226 R N 0.011 120.537 120.500 0.044 0.000 2.316 226 R HA -0.053 4.313 4.340 0.042 0.000 0.202 226 R C 1.693 178.075 176.300 0.136 0.000 1.029 226 R CA 0.459 56.699 56.100 0.232 0.000 1.018 226 R CB -0.184 30.232 30.300 0.193 0.000 0.888 226 R HN 0.271 nan 8.270 nan 0.000 0.471 227 K N 0.372 120.804 120.400 0.053 0.000 2.400 227 K HA 0.118 4.464 4.320 0.042 0.000 0.194 227 K C 0.462 177.067 176.600 0.009 0.000 1.033 227 K CA 0.068 56.367 56.287 0.021 0.000 1.021 227 K CB 0.251 32.743 32.500 -0.013 0.000 0.808 227 K HN 0.089 nan 8.250 nan 0.000 0.505 228 L N 1.658 122.894 121.223 0.023 0.000 2.476 228 L HA -0.024 4.342 4.340 0.042 0.000 0.264 228 L C 0.063 176.925 176.870 -0.013 0.000 1.224 228 L CA 0.002 54.848 54.840 0.011 0.000 0.821 228 L CB 0.156 42.264 42.059 0.082 0.000 1.101 228 L HN 0.054 nan 8.230 nan 0.000 0.488 229 N N -0.239 118.440 118.700 -0.034 0.000 2.284 229 N HA 0.281 5.047 4.740 0.042 0.000 0.300 229 N C 0.168 175.656 175.510 -0.037 0.000 1.047 229 N CA -0.529 52.501 53.050 -0.034 0.000 0.821 229 N CB 1.400 39.894 38.487 0.012 0.000 1.337 229 N HN 0.301 nan 8.380 nan 0.000 0.482 230 F N 0.226 120.197 119.950 0.035 0.000 2.206 230 F HA -0.015 4.541 4.527 0.048 0.000 0.298 230 F C 1.463 177.234 175.800 -0.047 0.000 1.090 230 F CA 0.477 58.470 58.000 -0.011 0.000 1.323 230 F CB -0.270 38.736 39.000 0.010 0.000 1.028 230 F HN 0.466 nan 8.300 nan 0.000 0.492 231 N N 0.825 119.631 118.700 0.177 0.000 2.444 231 N HA 0.145 4.910 4.740 0.042 0.000 0.255 231 N C 0.512 176.040 175.510 0.030 0.000 1.255 231 N CA 0.319 53.416 53.050 0.078 0.000 0.933 231 N CB 0.694 39.223 38.487 0.070 0.000 1.143 231 N HN 0.106 nan 8.380 nan 0.000 0.453 232 G N -0.563 108.240 108.800 0.005 0.000 2.599 232 G HA2 0.063 4.049 3.960 0.042 0.000 0.264 232 G HA3 0.063 4.049 3.960 0.042 0.000 0.264 232 G C -0.300 174.598 174.900 -0.003 0.000 1.200 232 G CA -0.552 44.543 45.100 -0.009 0.000 0.896 232 G HN 0.760 nan 8.290 nan 0.000 0.536 233 E N -0.502 119.692 120.200 -0.009 0.000 2.465 233 E HA 0.280 4.655 4.350 0.042 0.000 0.260 233 E C 1.355 177.952 176.600 -0.005 0.000 0.980 233 E CA 1.006 57.401 56.400 -0.008 0.000 0.927 233 E CB -0.012 29.681 29.700 -0.013 0.000 0.934 233 E HN 1.054 nan 8.360 nan 0.000 0.459 234 G N 3.376 112.175 108.800 -0.001 0.000 2.176 234 G HA2 -0.215 3.770 3.960 0.042 0.000 0.253 234 G HA3 -0.215 3.770 3.960 0.042 0.000 0.253 234 G C 0.075 174.977 174.900 0.004 0.000 0.979 234 G CA 0.270 45.370 45.100 0.000 0.000 0.641 234 G HN 0.546 nan 8.290 nan 0.000 0.530 235 E N 0.706 120.911 120.200 0.007 0.000 2.250 235 E HA 0.497 4.872 4.350 0.042 0.000 0.265 235 E C -2.112 174.499 176.600 0.019 0.000 1.033 235 E CA -1.946 54.461 56.400 0.012 0.000 0.888 235 E CB 0.351 30.059 29.700 0.013 0.000 1.151 235 E HN 0.093 nan 8.360 nan 0.000 0.412 236 P HA -0.060 nan 4.420 nan 0.000 0.263 236 P C -0.307 177.019 177.300 0.042 0.000 1.175 236 P CA 0.462 63.580 63.100 0.029 0.000 0.761 236 P CB 0.336 32.054 31.700 0.029 0.000 0.794 237 E N 2.269 122.495 120.200 0.043 0.000 2.324 237 E HA 0.025 4.400 4.350 0.042 0.000 0.271 237 E C -0.413 176.235 176.600 0.080 0.000 1.028 237 E CA -0.161 56.272 56.400 0.055 0.000 0.890 237 E CB 0.332 30.058 29.700 0.044 0.000 1.004 237 E HN 0.281 nan 8.360 nan 0.000 0.431 238 E N 4.813 125.081 120.200 0.114 0.000 2.220 238 E HA 0.207 4.582 4.350 0.042 0.000 0.256 238 E C -1.450 175.263 176.600 0.187 0.000 0.881 238 E CA -0.801 55.706 56.400 0.178 0.000 0.766 238 E CB 0.580 30.418 29.700 0.229 0.000 1.187 238 E HN 0.383 nan 8.360 nan 0.000 0.419 239 L N 4.074 125.380 121.223 0.139 0.000 2.499 239 L HA 0.156 4.521 4.340 0.042 0.000 0.273 239 L C 0.535 177.319 176.870 -0.142 0.000 1.195 239 L CA 0.771 55.640 54.840 0.049 0.000 0.882 239 L CB 0.392 42.503 42.059 0.087 0.000 1.133 239 L HN 0.810 nan 8.230 nan 0.000 0.483 240 M N 6.139 125.500 119.600 -0.399 0.000 2.685 240 M HA 0.349 4.855 4.480 0.042 0.000 0.316 240 M C -0.812 175.293 176.300 -0.325 0.000 1.523 240 M CA -0.131 54.573 55.300 -0.995 0.000 1.472 240 M CB -0.288 31.946 32.600 -0.610 0.000 1.525 240 M HN 0.439 nan 8.290 nan 0.000 0.471 241 V N 0.996 120.736 119.914 -0.290 0.000 3.087 241 V HA 0.534 4.679 4.120 0.042 0.000 0.306 241 V C -0.474 175.634 176.094 0.023 0.000 1.187 241 V CA -0.996 61.286 62.300 -0.030 0.000 0.999 241 V CB 1.985 33.925 31.823 0.196 0.000 1.049 241 V HN 0.733 nan 8.190 nan 0.000 0.431 242 D N 2.241 122.678 120.400 0.061 0.000 2.699 242 D HA -0.153 4.513 4.640 0.042 0.000 0.239 242 D C 0.269 176.416 176.300 -0.255 0.000 1.136 242 D CA 1.366 55.437 54.000 0.120 0.000 0.668 242 D CB -0.885 39.984 40.800 0.115 0.000 1.060 242 D HN 1.077 nan 8.370 nan 0.000 0.429 243 N N 0.363 118.828 118.700 -0.391 0.000 2.802 243 N HA 0.052 4.817 4.740 0.042 0.000 0.288 243 N C -0.120 175.054 175.510 -0.560 0.000 1.268 243 N CA -0.555 51.858 53.050 -1.062 0.000 1.035 243 N CB -0.440 37.619 38.487 -0.715 0.000 1.353 243 N HN 0.429 nan 8.380 nan 0.000 0.522 244 W N -0.450 120.688 121.300 -0.270 0.000 2.736 244 W HA 0.531 5.215 4.660 0.041 0.000 0.335 244 W C -0.418 176.252 176.519 0.252 0.000 1.059 244 W CA -1.116 56.278 57.345 0.081 0.000 1.226 244 W CB 0.676 30.182 29.460 0.077 0.000 1.416 244 W HN -0.132 nan 8.180 nan 0.000 0.505 245 R N 4.351 125.124 120.500 0.456 0.000 2.357 245 R HA 0.353 4.718 4.340 0.042 0.000 0.296 245 R C -2.028 174.452 176.300 0.299 0.000 1.052 245 R CA -1.338 54.907 56.100 0.241 0.000 0.988 245 R CB 1.161 31.619 30.300 0.264 0.000 1.025 245 R HN 0.187 nan 8.270 nan 0.000 0.469 246 P HA 0.070 nan 4.420 nan 0.000 0.274 246 P C -1.004 176.354 177.300 0.097 0.000 1.256 246 P CA -0.347 62.917 63.100 0.274 0.000 0.795 246 P CB 0.560 32.352 31.700 0.154 0.000 1.038 247 A N 1.774 124.633 122.820 0.065 0.000 2.540 247 A HA 0.094 4.439 4.320 0.042 0.000 0.239 247 A C 0.489 178.052 177.584 -0.035 0.000 1.061 247 A CA 0.314 52.336 52.037 -0.026 0.000 0.758 247 A CB -0.508 18.470 19.000 -0.036 0.000 0.991 247 A HN 0.434 nan 8.150 nan 0.000 0.502 248 Q N 0.955 120.721 119.800 -0.057 0.000 2.241 248 Q HA 0.473 4.838 4.340 0.042 0.000 0.262 248 Q C -2.532 173.440 176.000 -0.048 0.000 1.014 248 Q CA -2.130 53.648 55.803 -0.040 0.000 0.885 248 Q CB 0.259 28.987 28.738 -0.017 0.000 1.311 248 Q HN 0.475 nan 8.270 nan 0.000 0.461 249 P HA -0.036 nan 4.420 nan 0.000 0.264 249 P C 0.531 177.811 177.300 -0.034 0.000 1.193 249 P CA -0.003 63.077 63.100 -0.034 0.000 0.763 249 P CB 0.429 32.115 31.700 -0.023 0.000 0.810 250 L N 4.226 125.419 121.223 -0.051 0.000 2.141 250 L HA -0.107 4.258 4.340 0.042 0.000 0.209 250 L C 1.121 177.982 176.870 -0.014 0.000 1.094 250 L CA 1.581 56.386 54.840 -0.059 0.000 0.763 250 L CB -0.860 41.149 42.059 -0.083 0.000 0.908 250 L HN 0.391 nan 8.230 nan 0.000 0.437 251 K N -1.018 119.377 120.400 -0.009 0.000 1.931 251 K HA -0.371 3.974 4.320 0.042 0.000 0.126 251 K C 0.440 177.048 176.600 0.013 0.000 1.372 251 K CA 1.834 58.125 56.287 0.006 0.000 0.483 251 K CB -1.246 31.265 32.500 0.017 0.000 0.562 251 K HN 0.320 nan 8.250 nan 0.000 0.923 252 N N 2.137 120.853 118.700 0.026 0.000 3.303 252 N HA 0.118 4.884 4.740 0.042 0.000 0.304 252 N C -1.307 174.231 175.510 0.047 0.000 1.302 252 N CA 0.167 53.235 53.050 0.031 0.000 1.213 252 N CB -0.003 38.502 38.487 0.030 0.000 1.481 252 N HN 0.215 nan 8.380 nan 0.000 0.546 253 R N 0.471 120.998 120.500 0.045 0.000 2.725 253 R HA 0.368 4.734 4.340 0.042 0.000 0.277 253 R C -0.818 175.513 176.300 0.051 0.000 0.987 253 R CA -0.769 55.373 56.100 0.071 0.000 0.901 253 R CB 2.008 32.374 30.300 0.111 0.000 1.207 253 R HN 0.313 nan 8.270 nan 0.000 0.463 254 Q N 1.925 121.770 119.800 0.074 0.000 2.316 254 Q HA 0.444 4.809 4.340 0.042 0.000 0.264 254 Q C -0.611 175.451 176.000 0.104 0.000 0.987 254 Q CA -0.575 55.265 55.803 0.062 0.000 0.852 254 Q CB 2.480 31.251 28.738 0.054 0.000 1.287 254 Q HN 0.412 nan 8.270 nan 0.000 0.448 255 I N 2.005 122.623 120.570 0.080 0.000 2.342 255 I HA 0.169 4.364 4.170 0.042 0.000 0.291 255 I C -0.146 176.065 176.117 0.157 0.000 1.010 255 I CA -0.379 61.007 61.300 0.143 0.000 1.308 255 I CB 0.837 38.860 38.000 0.037 0.000 1.400 255 I HN 0.230 nan 8.210 nan 0.000 0.488 256 K N 4.337 124.861 120.400 0.207 0.000 2.123 256 K HA 0.805 5.150 4.320 0.042 0.000 0.259 256 K C -0.243 176.457 176.600 0.166 0.000 0.960 256 K CA -0.798 55.570 56.287 0.136 0.000 0.872 256 K CB 1.996 34.550 32.500 0.089 0.000 1.079 256 K HN 0.714 nan 8.250 nan 0.000 0.440 257 A N 0.555 123.379 122.820 0.007 0.000 2.337 257 A HA 0.488 4.833 4.320 0.042 0.000 0.329 257 A C 1.019 178.396 177.584 -0.344 0.000 1.146 257 A CA -0.269 51.619 52.037 -0.248 0.000 0.800 257 A CB 0.961 19.644 19.000 -0.528 0.000 1.220 257 A HN 0.879 nan 8.150 nan 0.000 0.472 258 S N 0.731 116.116 115.700 -0.525 0.000 2.562 258 S HA 0.268 4.764 4.470 0.042 0.000 0.221 258 S C 0.149 174.773 174.600 0.041 0.000 0.975 258 S CA 0.311 58.258 58.200 -0.422 0.000 0.918 258 S CB -0.759 61.797 63.200 -1.073 0.000 0.772 258 S HN 1.073 nan 8.310 nan 0.000 0.531 259 F N -0.473 119.452 119.950 -0.041 0.000 2.603 259 F HA 0.793 5.347 4.527 0.044 0.000 0.317 259 F C -0.305 175.338 175.800 -0.262 0.000 1.066 259 F CA -1.594 56.317 58.000 -0.148 0.000 0.941 259 F CB 1.104 39.964 39.000 -0.233 0.000 1.291 259 F HN -0.336 nan 8.300 nan 0.000 0.472 260 K N 0.000 120.191 120.400 -0.349 0.000 2.780 260 K HA 0.000 4.345 4.320 0.042 0.000 0.191 260 K CA 0.000 56.068 56.287 -0.365 0.000 0.838 260 K CB 0.000 32.226 32.500 -0.457 0.000 1.064 260 K HN 0.000 nan 8.250 nan 0.000 0.543