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 1hed_1_A DATA FIRST_RESID 5 DATA SEQUENCE WGYGKHNGPE HWHKDFPIAK GERQSPVDID THTAKYDPSL KPLSVSYDQA DATA SEQUENCE TSLRILNNGH AFNVEFDDSQ DKAVLKGGPL DGTYRLIQFH FHWGSLDGQG DATA SEQUENCE SEHTVDKKKY AAELHLVHWN TXKYGDFGKA VQQPDGLAVL GIFLKVGSAK DATA SEQUENCE PGLQKVVDVL DSIKTKGKSA DFTNFDPRGL LPESLDYWTY PGSATTPPLL DATA SEQUENCE ECVTWIVLKE PISVSSEQVL KFRKLNFNGE GEPEELMVDN WRPAQPLKNR DATA SEQUENCE QIKASF 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.450 176.519 -0.115 0.000 1.175 5 W CA 0.000 57.302 57.345 -0.072 0.000 1.226 5 W CB 0.000 29.267 29.460 -0.321 0.000 1.126 6 G N 1.152 110.013 108.800 0.101 0.000 2.694 6 G HA2 0.528 4.478 3.960 -0.016 0.000 0.246 6 G HA3 0.528 4.478 3.960 -0.016 0.000 0.246 6 G C -2.001 172.799 174.900 -0.165 0.000 1.205 6 G CA -0.460 44.494 45.100 -0.243 0.000 0.891 6 G HN 0.472 nan 8.290 nan 0.000 0.515 7 Y N 0.733 120.993 120.300 -0.065 0.000 2.707 7 Y HA 0.477 5.010 4.550 -0.029 0.000 0.249 7 Y C 1.398 177.221 175.900 -0.128 0.000 1.166 7 Y CA -0.248 57.815 58.100 -0.062 0.000 1.184 7 Y CB 1.038 39.463 38.460 -0.059 0.000 1.240 7 Y HN 0.649 nan 8.280 nan 0.000 0.547 8 G N 0.089 108.875 108.800 -0.025 0.000 2.547 8 G HA2 0.177 4.127 3.960 -0.016 0.000 0.291 8 G HA3 0.177 4.127 3.960 -0.016 0.000 0.291 8 G C 0.747 175.625 174.900 -0.036 0.000 1.211 8 G CA -0.402 44.683 45.100 -0.024 0.000 0.950 8 G HN 0.119 nan 8.290 nan 0.000 0.504 9 K N -1.081 119.283 120.400 -0.060 0.000 2.209 9 K HA -0.073 4.237 4.320 -0.016 0.000 0.204 9 K C 1.809 178.223 176.600 -0.311 0.000 1.048 9 K CA 1.618 57.804 56.287 -0.168 0.000 0.940 9 K CB -0.244 32.124 32.500 -0.221 0.000 0.729 9 K HN 0.655 nan 8.250 nan 0.000 0.451 10 H N -1.421 117.592 119.070 -0.096 0.000 2.595 10 H HA 0.150 4.695 4.556 -0.018 0.000 0.265 10 H C 0.388 175.395 175.328 -0.535 0.000 0.953 10 H CA 0.885 56.764 56.048 -0.281 0.000 1.197 10 H CB 0.349 30.012 29.762 -0.165 0.000 1.438 10 H HN 0.369 nan 8.280 nan 0.000 0.531 11 N N -0.440 118.155 118.700 -0.175 0.000 2.143 11 N HA 0.094 4.825 4.740 -0.016 0.000 0.229 11 N C 0.748 176.364 175.510 0.178 0.000 1.294 11 N CA 0.229 53.255 53.050 -0.040 0.000 0.883 11 N CB -0.081 38.407 38.487 0.001 0.000 1.148 11 N HN 0.134 nan 8.380 nan 0.000 0.511 12 G N 1.514 110.367 108.800 0.089 0.000 2.712 12 G HA2 0.215 4.165 3.960 -0.016 0.000 0.258 12 G HA3 0.215 4.165 3.960 -0.016 0.000 0.258 12 G C -1.396 173.202 174.900 -0.503 0.000 1.241 12 G CA -0.822 44.226 45.100 -0.088 0.000 0.923 12 G HN -0.028 nan 8.290 nan 0.000 0.548 13 P HA -0.180 nan 4.420 nan 0.000 0.217 13 P C 1.793 178.636 177.300 -0.763 0.000 1.151 13 P CA 1.726 63.833 63.100 -1.655 0.000 0.849 13 P CB 0.119 31.158 31.700 -1.102 0.000 0.787 14 E N -1.334 118.623 120.200 -0.405 0.000 2.333 14 E HA -0.219 4.121 4.350 -0.016 0.000 0.198 14 E C 1.377 177.881 176.600 -0.161 0.000 1.007 14 E CA 1.435 57.691 56.400 -0.240 0.000 0.845 14 E CB -1.264 28.287 29.700 -0.248 0.000 0.766 14 E HN 0.487 nan 8.360 nan 0.000 0.507 15 H N -1.561 117.505 119.070 -0.007 0.000 2.639 15 H HA 0.059 4.606 4.556 -0.015 0.000 0.267 15 H C 1.140 176.581 175.328 0.188 0.000 0.958 15 H CA 0.205 56.313 56.048 0.099 0.000 1.221 15 H CB 0.010 29.833 29.762 0.101 0.000 1.446 15 H HN 0.174 nan 8.280 nan 0.000 0.512 16 W N 2.043 123.446 121.300 0.171 0.000 2.331 16 W HA -0.179 4.471 4.660 -0.015 0.000 0.291 16 W C 2.468 179.078 176.519 0.152 0.000 1.214 16 W CA 1.484 58.933 57.345 0.173 0.000 1.228 16 W CB -1.308 28.214 29.460 0.104 0.000 1.135 16 W HN 0.584 nan 8.180 nan 0.000 0.537 17 H N -0.578 118.667 119.070 0.290 0.000 2.426 17 H HA -0.116 4.431 4.556 -0.016 0.000 0.298 17 H C 1.887 177.272 175.328 0.094 0.000 1.107 17 H CA 2.098 58.244 56.048 0.164 0.000 1.298 17 H CB -0.774 29.038 29.762 0.084 0.000 1.377 17 H HN 0.050 nan 8.280 nan 0.000 0.519 18 K N 0.001 120.085 120.400 -0.526 0.000 2.097 18 K HA -0.127 4.183 4.320 -0.016 0.000 0.206 18 K C 1.403 177.857 176.600 -0.244 0.000 1.049 18 K CA 1.625 57.689 56.287 -0.371 0.000 0.933 18 K CB 0.102 32.403 32.500 -0.332 0.000 0.717 18 K HN 0.476 nan 8.250 nan 0.000 0.442 19 D N -0.822 119.395 120.400 -0.305 0.000 2.277 19 D HA 0.027 4.657 4.640 -0.016 0.000 0.209 19 D C -0.238 175.477 176.300 -0.975 0.000 0.970 19 D CA 0.756 54.342 54.000 -0.690 0.000 0.874 19 D CB 0.461 40.707 40.800 -0.924 0.000 0.982 19 D HN 0.037 nan 8.370 nan 0.000 0.504 20 F N 0.422 120.351 119.950 -0.035 0.000 2.676 20 F HA 0.309 4.825 4.527 -0.019 0.000 0.371 20 F C -1.888 173.930 175.800 0.030 0.000 1.141 20 F CA -2.086 55.895 58.000 -0.032 0.000 1.133 20 F CB 1.810 40.748 39.000 -0.104 0.000 1.376 20 F HN -0.255 nan 8.300 nan 0.000 0.491 21 P HA -0.125 nan 4.420 nan 0.000 0.225 21 P C 1.801 179.180 177.300 0.131 0.000 1.148 21 P CA 1.071 64.248 63.100 0.127 0.000 0.779 21 P CB 0.452 32.196 31.700 0.073 0.000 0.780 22 I N -0.891 119.762 120.570 0.137 0.000 3.001 22 I HA -0.147 4.014 4.170 -0.016 0.000 0.268 22 I C 1.914 178.100 176.117 0.115 0.000 1.267 22 I CA 0.464 61.828 61.300 0.106 0.000 1.472 22 I CB -0.175 37.875 38.000 0.083 0.000 1.089 22 I HN -0.110 nan 8.210 nan 0.000 0.468 23 A N 1.525 124.444 122.820 0.165 0.000 1.997 23 A HA -0.234 4.076 4.320 -0.016 0.000 0.221 23 A C 1.788 179.441 177.584 0.116 0.000 1.172 23 A CA 1.914 54.057 52.037 0.176 0.000 0.645 23 A CB -0.443 18.723 19.000 0.276 0.000 0.813 23 A HN 0.627 nan 8.150 nan 0.000 0.454 24 K N -0.224 120.231 120.400 0.092 0.000 2.832 24 K HA 0.383 4.694 4.320 -0.016 0.000 0.211 24 K C 0.621 177.247 176.600 0.042 0.000 1.112 24 K CA 0.097 56.410 56.287 0.042 0.000 1.108 24 K CB 0.140 32.644 32.500 0.006 0.000 0.899 24 K HN 0.213 nan 8.250 nan 0.000 0.464 25 G N 1.599 110.434 108.800 0.058 0.000 2.570 25 G HA2 0.025 3.975 3.960 -0.016 0.000 0.276 25 G HA3 0.025 3.975 3.960 -0.016 0.000 0.276 25 G C 0.223 175.154 174.900 0.050 0.000 1.346 25 G CA -0.373 44.759 45.100 0.054 0.000 1.034 25 G HN 0.263 nan 8.290 nan 0.000 0.512 26 E N -0.876 119.355 120.200 0.052 0.000 2.216 26 E HA 0.007 4.348 4.350 -0.016 0.000 0.192 26 E C 1.541 178.185 176.600 0.074 0.000 0.988 26 E CA 0.780 57.212 56.400 0.053 0.000 0.834 26 E CB 0.028 29.758 29.700 0.049 0.000 0.772 26 E HN 0.587 nan 8.360 nan 0.000 0.479 27 R N 0.577 121.133 120.500 0.093 0.000 2.795 27 R HA 0.269 4.599 4.340 -0.016 0.000 0.320 27 R C -0.452 175.949 176.300 0.168 0.000 1.223 27 R CA -0.491 55.692 56.100 0.139 0.000 1.305 27 R CB 0.294 30.679 30.300 0.141 0.000 1.318 27 R HN -0.109 nan 8.270 nan 0.000 0.636 28 Q N 0.995 120.876 119.800 0.136 0.000 2.340 28 Q HA 0.308 4.639 4.340 -0.016 0.000 0.249 28 Q C -0.437 175.659 176.000 0.159 0.000 0.957 28 Q CA 0.132 56.016 55.803 0.135 0.000 0.882 28 Q CB 1.934 30.728 28.738 0.093 0.000 1.235 28 Q HN 0.313 nan 8.270 nan 0.000 0.439 29 S N 2.387 118.182 115.700 0.158 0.000 2.568 29 S HA 0.648 5.109 4.470 -0.016 0.000 0.293 29 S C -2.365 172.214 174.600 -0.035 0.000 1.089 29 S CA -1.123 57.124 58.200 0.078 0.000 0.945 29 S CB 2.162 65.453 63.200 0.153 0.000 1.077 29 S HN 0.448 nan 8.310 nan 0.000 0.485 30 P HA 0.586 nan 4.420 nan 0.000 0.281 30 P C -1.009 176.091 177.300 -0.333 0.000 1.281 30 P CA -0.517 62.200 63.100 -0.639 0.000 0.811 30 P CB 0.966 32.084 31.700 -0.969 0.000 1.154 31 V N -3.673 116.039 119.914 -0.337 0.000 3.160 31 V HA 0.565 4.676 4.120 -0.016 0.000 0.310 31 V C -0.881 175.126 176.094 -0.145 0.000 1.181 31 V CA -1.093 61.074 62.300 -0.222 0.000 1.047 31 V CB 1.461 33.074 31.823 -0.351 0.000 1.068 31 V HN 0.433 nan 8.190 nan 0.000 0.441 32 D N 0.656 120.970 120.400 -0.144 0.000 2.308 32 D HA 0.445 5.076 4.640 -0.016 0.000 0.251 32 D C -0.393 175.791 176.300 -0.193 0.000 1.127 32 D CA -0.066 53.859 54.000 -0.124 0.000 0.876 32 D CB 0.838 41.574 40.800 -0.105 0.000 1.176 32 D HN 0.643 nan 8.370 nan 0.000 0.446 33 I N 3.560 123.992 120.570 -0.230 0.000 2.291 33 I HA 0.130 4.290 4.170 -0.016 0.000 0.290 33 I C -0.013 175.883 176.117 -0.369 0.000 1.050 33 I CA -0.575 60.480 61.300 -0.407 0.000 1.245 33 I CB 0.968 38.552 38.000 -0.694 0.000 1.405 33 I HN 0.353 nan 8.210 nan 0.000 0.478 34 D N 5.322 125.557 120.400 -0.275 0.000 2.380 34 D HA 0.040 4.670 4.640 -0.016 0.000 0.230 34 D C 1.403 177.584 176.300 -0.199 0.000 1.154 34 D CA -0.232 53.664 54.000 -0.172 0.000 0.859 34 D CB 1.380 42.129 40.800 -0.085 0.000 1.045 34 D HN 0.655 nan 8.370 nan 0.000 0.495 35 T N 1.398 115.808 114.554 -0.240 0.000 2.929 35 T HA -0.175 4.165 4.350 -0.016 0.000 0.271 35 T C 1.402 175.949 174.700 -0.254 0.000 1.085 35 T CA 1.037 63.009 62.100 -0.214 0.000 1.125 35 T CB -0.216 68.547 68.868 -0.174 0.000 0.874 35 T HN 0.474 nan 8.240 nan 0.000 0.494 36 H N 0.133 119.218 119.070 0.024 0.000 2.497 36 H HA 0.200 4.747 4.556 -0.016 0.000 0.282 36 H C 2.040 177.376 175.328 0.013 0.000 1.003 36 H CA 1.228 57.291 56.048 0.025 0.000 1.307 36 H CB -0.069 29.701 29.762 0.013 0.000 1.437 36 H HN 0.387 nan 8.280 nan 0.000 0.544 37 T N 0.510 115.111 114.554 0.079 0.000 3.037 37 T HA 0.262 4.603 4.350 -0.016 0.000 0.251 37 T C 0.970 175.681 174.700 0.019 0.000 1.079 37 T CA 0.160 62.285 62.100 0.041 0.000 1.067 37 T CB -0.079 68.797 68.868 0.013 0.000 0.948 37 T HN 0.322 nan 8.240 nan 0.000 0.496 38 A N 2.040 124.864 122.820 0.006 0.000 2.498 38 A HA 0.304 4.614 4.320 -0.016 0.000 0.239 38 A C 0.445 178.057 177.584 0.046 0.000 1.068 38 A CA 0.154 52.209 52.037 0.030 0.000 0.766 38 A CB 0.217 19.262 19.000 0.075 0.000 1.003 38 A HN 0.081 nan 8.150 nan 0.000 0.497 39 K N 2.084 122.508 120.400 0.041 0.000 2.253 39 K HA 0.153 4.464 4.320 -0.016 0.000 0.277 39 K C -1.118 175.482 176.600 0.000 0.000 1.053 39 K CA -0.312 55.992 56.287 0.028 0.000 0.892 39 K CB 0.781 33.288 32.500 0.012 0.000 1.102 39 K HN 0.685 nan 8.250 nan 0.000 0.469 40 Y N 3.523 123.770 120.300 -0.088 0.000 2.569 40 Y HA 0.009 4.549 4.550 -0.016 0.000 0.332 40 Y C -0.352 175.495 175.900 -0.088 0.000 1.120 40 Y CA -0.305 57.712 58.100 -0.138 0.000 1.416 40 Y CB 0.354 38.737 38.460 -0.128 0.000 1.210 40 Y HN 0.447 nan 8.280 nan 0.000 0.528 41 D N 8.614 128.541 120.400 -0.789 0.000 2.440 41 D HA 0.341 4.971 4.640 -0.016 0.000 0.239 41 D C -2.376 173.418 176.300 -0.843 0.000 1.084 41 D CA -2.696 50.931 54.000 -0.621 0.000 0.843 41 D CB 2.068 42.700 40.800 -0.279 0.000 1.097 41 D HN 0.320 nan 8.370 nan 0.000 0.531 42 P HA -0.017 nan 4.420 nan 0.000 0.233 42 P C 0.941 178.128 177.300 -0.189 0.000 1.167 42 P CA 0.504 63.344 63.100 -0.433 0.000 0.770 42 P CB 0.161 31.768 31.700 -0.155 0.000 0.837 43 S N -1.691 113.904 115.700 -0.175 0.000 2.603 43 S HA 0.073 4.533 4.470 -0.016 0.000 0.220 43 S C 0.626 175.190 174.600 -0.060 0.000 0.967 43 S CA -0.095 58.052 58.200 -0.087 0.000 0.920 43 S CB -0.869 62.290 63.200 -0.069 0.000 0.773 43 S HN -0.105 nan 8.310 nan 0.000 0.529 44 L N 2.917 124.088 121.223 -0.087 0.000 2.313 44 L HA 0.425 4.755 4.340 -0.016 0.000 0.282 44 L C 0.190 177.076 176.870 0.028 0.000 1.092 44 L CA 0.151 54.984 54.840 -0.012 0.000 0.831 44 L CB 0.603 42.643 42.059 -0.032 0.000 1.159 44 L HN 0.127 nan 8.230 nan 0.000 0.442 45 K N 5.408 125.842 120.400 0.056 0.000 2.202 45 K HA 0.330 4.640 4.320 -0.016 0.000 0.264 45 K C -2.174 174.490 176.600 0.106 0.000 1.010 45 K CA -1.390 54.928 56.287 0.052 0.000 0.940 45 K CB 0.064 32.577 32.500 0.022 0.000 0.983 45 K HN 0.373 nan 8.250 nan 0.000 0.475 46 P HA -0.010 nan 4.420 nan 0.000 0.269 46 P C -0.462 176.863 177.300 0.042 0.000 1.209 46 P CA -0.016 63.143 63.100 0.098 0.000 0.776 46 P CB 0.489 32.216 31.700 0.045 0.000 0.876 47 L N 1.276 122.512 121.223 0.021 0.000 2.467 47 L HA 0.179 4.510 4.340 -0.016 0.000 0.270 47 L C 1.111 177.907 176.870 -0.123 0.000 1.205 47 L CA 0.392 55.152 54.840 -0.134 0.000 0.828 47 L CB 0.304 42.224 42.059 -0.232 0.000 1.101 47 L HN 0.423 nan 8.230 nan 0.000 0.479 48 S N 1.908 117.508 115.700 -0.167 0.000 2.707 48 S HA 0.524 4.984 4.470 -0.016 0.000 0.312 48 S C -0.814 173.648 174.600 -0.231 0.000 1.116 48 S CA -0.616 57.490 58.200 -0.157 0.000 1.078 48 S CB 1.007 64.136 63.200 -0.117 0.000 0.997 48 S HN 0.265 nan 8.310 nan 0.000 0.477 49 V N 4.919 124.666 119.914 -0.279 0.000 2.357 49 V HA 0.490 4.600 4.120 -0.016 0.000 0.284 49 V C -0.187 175.672 176.094 -0.393 0.000 1.018 49 V CA -0.577 61.442 62.300 -0.469 0.000 0.841 49 V CB 1.540 33.015 31.823 -0.579 0.000 0.991 49 V HN 0.867 nan 8.190 nan 0.000 0.437 50 S N 5.126 120.630 115.700 -0.327 0.000 2.426 50 S HA 0.464 4.924 4.470 -0.016 0.000 0.236 50 S C -0.402 174.215 174.600 0.030 0.000 1.368 50 S CA -0.361 57.760 58.200 -0.132 0.000 1.154 50 S CB 0.125 63.289 63.200 -0.061 0.000 1.037 50 S HN 0.664 nan 8.310 nan 0.000 0.481 51 Y N 0.933 121.215 120.300 -0.030 0.000 2.612 51 Y HA 0.135 4.677 4.550 -0.013 0.000 0.250 51 Y C 1.575 177.469 175.900 -0.010 0.000 1.175 51 Y CA -1.562 56.522 58.100 -0.027 0.000 1.205 51 Y CB -0.662 37.775 38.460 -0.038 0.000 1.201 51 Y HN 0.617 nan 8.280 nan 0.000 0.532 52 D N -0.193 120.281 120.400 0.123 0.000 2.218 52 D HA -0.192 4.438 4.640 -0.016 0.000 0.204 52 D C 1.077 177.418 176.300 0.068 0.000 0.976 52 D CA 1.516 55.559 54.000 0.071 0.000 0.853 52 D CB -0.011 40.809 40.800 0.033 0.000 0.939 52 D HN 0.301 nan 8.370 nan 0.000 0.481 53 Q N -0.147 119.700 119.800 0.079 0.000 2.189 53 Q HA 0.393 4.723 4.340 -0.016 0.000 0.221 53 Q C -0.266 175.788 176.000 0.091 0.000 0.848 53 Q CA -0.437 55.408 55.803 0.069 0.000 1.007 53 Q CB 1.131 29.901 28.738 0.054 0.000 1.116 53 Q HN 0.374 nan 8.270 nan 0.000 0.481 54 A N 0.826 123.714 122.820 0.115 0.000 2.498 54 A HA 0.243 4.553 4.320 -0.016 0.000 0.239 54 A C 0.069 177.777 177.584 0.208 0.000 1.068 54 A CA 0.398 52.532 52.037 0.161 0.000 0.766 54 A CB 0.372 19.445 19.000 0.122 0.000 1.003 54 A HN 0.134 nan 8.150 nan 0.000 0.497 55 T N 2.307 117.025 114.554 0.273 0.000 2.934 55 T HA 0.445 4.786 4.350 -0.016 0.000 0.328 55 T C 0.141 174.920 174.700 0.132 0.000 1.068 55 T CA -0.115 62.090 62.100 0.175 0.000 1.018 55 T CB 0.540 69.474 68.868 0.109 0.000 1.009 55 T HN 0.933 nan 8.240 nan 0.000 0.471 56 S N 3.351 119.029 115.700 -0.037 0.000 2.584 56 S HA 0.569 5.029 4.470 -0.016 0.000 0.273 56 S C 0.748 175.218 174.600 -0.216 0.000 1.311 56 S CA -0.814 57.131 58.200 -0.424 0.000 1.034 56 S CB 0.925 63.840 63.200 -0.473 0.000 0.939 56 S HN 0.578 nan 8.310 nan 0.000 0.513 57 L N 0.815 121.902 121.223 -0.226 0.000 2.614 57 L HA 0.412 4.742 4.340 -0.016 0.000 0.185 57 L C 0.724 177.564 176.870 -0.049 0.000 1.098 57 L CA -0.146 54.633 54.840 -0.102 0.000 0.852 57 L CB 0.036 42.050 42.059 -0.074 0.000 1.213 57 L HN 0.850 nan 8.230 nan 0.000 0.491 58 R N -0.596 119.866 120.500 -0.063 0.000 2.747 58 R HA 0.633 4.963 4.340 -0.016 0.000 0.272 58 R C -1.374 174.867 176.300 -0.098 0.000 1.032 58 R CA -0.635 55.456 56.100 -0.016 0.000 0.896 58 R CB 1.691 31.965 30.300 -0.044 0.000 1.253 58 R HN -0.005 nan 8.270 nan 0.000 0.461 59 I N 1.449 121.927 120.570 -0.153 0.000 2.689 59 I HA 0.713 4.873 4.170 -0.016 0.000 0.299 59 I C -1.644 174.362 176.117 -0.185 0.000 1.059 59 I CA -1.438 59.694 61.300 -0.280 0.000 1.055 59 I CB 1.954 39.591 38.000 -0.604 0.000 1.243 59 I HN 0.794 nan 8.210 nan 0.000 0.425 60 L N 3.981 125.126 121.223 -0.130 0.000 2.518 60 L HA 0.626 4.956 4.340 -0.016 0.000 0.257 60 L C -1.610 175.232 176.870 -0.045 0.000 0.980 60 L CA -0.862 53.923 54.840 -0.092 0.000 0.837 60 L CB 1.751 43.761 42.059 -0.081 0.000 1.410 60 L HN 0.533 nan 8.230 nan 0.000 0.410 61 N N 1.682 120.352 118.700 -0.050 0.000 2.414 61 N HA 0.214 4.944 4.740 -0.016 0.000 0.256 61 N C -0.184 175.282 175.510 -0.073 0.000 1.029 61 N CA -0.341 52.694 53.050 -0.025 0.000 0.948 61 N CB 1.049 39.524 38.487 -0.021 0.000 1.102 61 N HN 0.885 nan 8.380 nan 0.000 0.496 62 N N 3.003 121.615 118.700 -0.147 0.000 2.280 62 N HA 0.160 4.891 4.740 -0.016 0.000 0.192 62 N C 1.044 176.413 175.510 -0.235 0.000 1.109 62 N CA 0.385 53.300 53.050 -0.226 0.000 0.855 62 N CB 0.122 38.418 38.487 -0.319 0.000 0.974 62 N HN 0.660 nan 8.380 nan 0.000 0.482 63 G N 0.412 109.138 108.800 -0.124 0.000 2.195 63 G HA2 -0.321 3.630 3.960 -0.016 0.000 0.246 63 G HA3 -0.321 3.630 3.960 -0.016 0.000 0.246 63 G C 0.640 175.654 174.900 0.189 0.000 0.984 63 G CA 0.585 45.701 45.100 0.027 0.000 0.633 63 G HN 0.738 nan 8.290 nan 0.000 0.525 64 H N -1.573 117.607 119.070 0.183 0.000 3.643 64 H HA 0.710 5.272 4.556 0.011 0.000 0.256 64 H C 0.759 176.210 175.328 0.204 0.000 1.107 64 H CA 0.919 57.158 56.048 0.318 0.000 1.175 64 H CB 0.359 30.280 29.762 0.266 0.000 1.519 64 H HN 1.444 nan 8.280 nan 0.000 0.565 65 A N 1.188 123.995 122.820 -0.021 0.000 2.438 65 A HA 0.471 4.781 4.320 -0.016 0.000 0.301 65 A C -2.019 175.594 177.584 0.049 0.000 1.101 65 A CA -0.644 51.400 52.037 0.012 0.000 0.621 65 A CB 0.408 19.371 19.000 -0.062 0.000 1.350 65 A HN 0.242 nan 8.150 nan 0.000 0.496 66 F N 0.436 120.436 119.950 0.084 0.000 2.467 66 F HA 0.730 5.234 4.527 -0.037 0.000 0.336 66 F C -0.458 175.326 175.800 -0.026 0.000 1.123 66 F CA -0.846 57.129 58.000 -0.040 0.000 0.964 66 F CB 1.045 39.976 39.000 -0.115 0.000 1.136 66 F HN 0.486 nan 8.300 nan 0.000 0.447 67 N N 2.516 121.229 118.700 0.022 0.000 2.430 67 N HA 0.552 5.282 4.740 -0.016 0.000 0.292 67 N C -1.511 173.892 175.510 -0.177 0.000 1.051 67 N CA -0.972 52.037 53.050 -0.069 0.000 0.917 67 N CB 2.520 40.967 38.487 -0.067 0.000 1.164 67 N HN 0.437 nan 8.380 nan 0.000 0.484 68 V N 2.349 122.026 119.914 -0.395 0.000 2.347 68 V HA 0.192 4.302 4.120 -0.016 0.000 0.280 68 V C -0.120 175.730 176.094 -0.407 0.000 1.021 68 V CA -0.515 61.443 62.300 -0.570 0.000 0.847 68 V CB 0.957 32.116 31.823 -1.106 0.000 0.990 68 V HN 0.655 nan 8.190 nan 0.000 0.444 69 E N 4.138 124.139 120.200 -0.332 0.000 2.231 69 E HA 0.626 4.966 4.350 -0.016 0.000 0.277 69 E C -1.327 175.050 176.600 -0.372 0.000 0.999 69 E CA -0.303 55.982 56.400 -0.192 0.000 0.827 69 E CB 1.635 31.268 29.700 -0.113 0.000 1.101 69 E HN 0.502 nan 8.360 nan 0.000 0.393 70 F N 0.520 120.457 119.950 -0.022 0.000 2.579 70 F HA 0.193 4.711 4.527 -0.015 0.000 0.324 70 F C 0.167 175.985 175.800 0.030 0.000 1.058 70 F CA -1.160 56.845 58.000 0.008 0.000 0.944 70 F CB 1.254 40.251 39.000 -0.004 0.000 1.245 70 F HN 0.282 nan 8.300 nan 0.000 0.477 71 D N 1.517 122.050 120.400 0.221 0.000 2.336 71 D HA 0.104 4.734 4.640 -0.016 0.000 0.249 71 D C -0.244 176.165 176.300 0.180 0.000 1.213 71 D CA -0.201 53.892 54.000 0.154 0.000 0.870 71 D CB 0.448 41.314 40.800 0.109 0.000 1.076 71 D HN 0.538 nan 8.370 nan 0.000 0.483 72 D N 1.181 121.704 120.400 0.206 0.000 2.755 72 D HA -0.023 4.607 4.640 -0.016 0.000 0.257 72 D C 0.552 177.014 176.300 0.269 0.000 1.291 72 D CA -0.317 53.828 54.000 0.242 0.000 0.836 72 D CB -0.326 40.712 40.800 0.397 0.000 1.059 72 D HN 0.162 nan 8.370 nan 0.000 0.486 73 S N -1.362 114.446 115.700 0.180 0.000 2.575 73 S HA 0.129 4.589 4.470 -0.016 0.000 0.215 73 S C 0.654 175.325 174.600 0.119 0.000 0.966 73 S CA -0.174 58.121 58.200 0.159 0.000 0.911 73 S CB 0.116 63.385 63.200 0.114 0.000 0.780 73 S HN 0.281 nan 8.310 nan 0.000 0.514 74 Q N -0.048 119.807 119.800 0.092 0.000 2.590 74 Q HA 0.318 4.649 4.340 -0.016 0.000 0.295 74 Q C -1.945 174.067 176.000 0.021 0.000 0.973 74 Q CA -0.893 54.942 55.803 0.053 0.000 0.768 74 Q CB 1.148 29.914 28.738 0.047 0.000 1.479 74 Q HN 0.028 nan 8.270 nan 0.000 0.419 75 D N 1.583 121.982 120.400 -0.001 0.000 2.600 75 D HA 0.086 4.717 4.640 -0.016 0.000 0.226 75 D C 0.224 176.529 176.300 0.007 0.000 1.119 75 D CA 0.480 54.466 54.000 -0.023 0.000 1.051 75 D CB 0.390 41.168 40.800 -0.037 0.000 1.106 75 D HN 0.269 nan 8.370 nan 0.000 0.491 76 K N 0.246 120.661 120.400 0.025 0.000 2.168 76 K HA 0.221 4.531 4.320 -0.016 0.000 0.201 76 K C 0.547 177.189 176.600 0.070 0.000 1.049 76 K CA 0.381 56.699 56.287 0.051 0.000 0.974 76 K CB 0.611 33.153 32.500 0.070 0.000 0.792 76 K HN 0.163 nan 8.250 nan 0.000 0.463 77 A N 1.703 124.564 122.820 0.068 0.000 2.410 77 A HA 0.477 4.787 4.320 -0.016 0.000 0.289 77 A C -0.680 177.012 177.584 0.181 0.000 1.200 77 A CA -0.689 51.436 52.037 0.148 0.000 0.751 77 A CB 0.797 19.773 19.000 -0.040 0.000 1.161 77 A HN 0.021 nan 8.150 nan 0.000 0.459 78 V N 0.687 120.720 119.914 0.200 0.000 3.040 78 V HA 0.822 4.932 4.120 -0.016 0.000 0.312 78 V C -0.813 175.294 176.094 0.022 0.000 1.115 78 V CA -0.996 61.374 62.300 0.116 0.000 0.998 78 V CB 1.946 33.776 31.823 0.012 0.000 1.042 78 V HN 0.819 nan 8.190 nan 0.000 0.433 79 L N 3.341 124.535 121.223 -0.049 0.000 2.362 79 L HA 0.766 5.096 4.340 -0.016 0.000 0.275 79 L C -0.491 176.279 176.870 -0.166 0.000 0.998 79 L CA -0.417 54.274 54.840 -0.248 0.000 0.820 79 L CB 1.707 43.413 42.059 -0.589 0.000 1.270 79 L HN 1.127 nan 8.230 nan 0.000 0.415 80 K N 2.810 123.105 120.400 -0.176 0.000 2.507 80 K HA 0.856 5.167 4.320 -0.016 0.000 0.284 80 K C -0.135 176.377 176.600 -0.147 0.000 1.038 80 K CA -0.346 55.870 56.287 -0.117 0.000 0.903 80 K CB 1.614 34.078 32.500 -0.060 0.000 1.531 80 K HN 0.690 nan 8.250 nan 0.000 0.430 81 G N -0.497 108.242 108.800 -0.102 0.000 2.593 81 G HA2 0.151 4.102 3.960 -0.016 0.000 0.237 81 G HA3 0.151 4.102 3.960 -0.016 0.000 0.237 81 G C 0.584 175.411 174.900 -0.122 0.000 1.312 81 G CA 0.328 45.375 45.100 -0.088 0.000 0.896 81 G HN 1.718 nan 8.290 nan 0.000 0.574 82 G N -0.528 108.225 108.800 -0.078 0.000 2.634 82 G HA2 -0.076 3.875 3.960 -0.016 0.000 0.309 82 G HA3 -0.076 3.875 3.960 -0.016 0.000 0.309 82 G C -0.274 174.618 174.900 -0.013 0.000 1.265 82 G CA 1.820 46.895 45.100 -0.042 0.000 0.998 82 G HN 1.597 nan 8.290 nan 0.000 0.551 83 P HA 0.235 nan 4.420 nan 0.000 0.249 83 P C 0.690 177.955 177.300 -0.059 0.000 1.229 83 P CA 0.313 63.403 63.100 -0.016 0.000 0.788 83 P CB -0.009 31.703 31.700 0.019 0.000 1.072 84 L N 0.329 121.483 121.223 -0.116 0.000 2.399 84 L HA 0.395 4.726 4.340 -0.016 0.000 0.266 84 L C 0.335 177.206 176.870 0.002 0.000 1.114 84 L CA -0.314 54.468 54.840 -0.098 0.000 0.804 84 L CB 0.480 42.391 42.059 -0.247 0.000 1.146 84 L HN -0.251 nan 8.230 nan 0.000 0.451 85 D N 2.018 122.469 120.400 0.085 0.000 2.469 85 D HA 0.549 5.179 4.640 -0.016 0.000 0.251 85 D C 0.157 176.516 176.300 0.097 0.000 1.173 85 D CA 0.273 54.314 54.000 0.068 0.000 0.882 85 D CB 1.796 42.625 40.800 0.048 0.000 1.129 85 D HN 0.773 nan 8.370 nan 0.000 0.549 86 G N 1.599 110.431 108.800 0.054 0.000 2.525 86 G HA2 -0.116 3.835 3.960 -0.016 0.000 0.685 86 G HA3 -0.116 3.835 3.960 -0.016 0.000 0.685 86 G C -0.507 174.431 174.900 0.063 0.000 1.290 86 G CA -1.035 44.065 45.100 0.000 0.000 0.915 86 G HN 0.310 nan 8.290 nan 0.000 0.548 87 T N 0.826 115.358 114.554 -0.038 0.000 2.806 87 T HA 0.599 4.939 4.350 -0.016 0.000 0.290 87 T C -0.876 173.760 174.700 -0.106 0.000 0.966 87 T CA 0.163 62.247 62.100 -0.026 0.000 1.060 87 T CB 1.067 69.882 68.868 -0.089 0.000 0.927 87 T HN 0.476 nan 8.240 nan 0.000 0.485 88 Y N 1.738 121.937 120.300 -0.168 0.000 2.341 88 Y HA 0.445 4.984 4.550 -0.018 0.000 0.338 88 Y C 0.819 176.619 175.900 -0.167 0.000 0.965 88 Y CA -1.175 56.821 58.100 -0.174 0.000 1.108 88 Y CB 1.243 39.631 38.460 -0.121 0.000 1.180 88 Y HN 0.388 nan 8.280 nan 0.000 0.458 89 R N 2.790 123.122 120.500 -0.280 0.000 2.297 89 R HA 0.356 4.686 4.340 -0.016 0.000 0.308 89 R C -0.899 175.316 176.300 -0.142 0.000 1.029 89 R CA -1.145 54.777 56.100 -0.296 0.000 0.929 89 R CB 1.179 31.093 30.300 -0.644 0.000 1.046 89 R HN 0.519 nan 8.270 nan 0.000 0.461 90 L N 4.417 125.605 121.223 -0.058 0.000 2.534 90 L HA 0.038 4.368 4.340 -0.016 0.000 0.271 90 L C 0.585 177.385 176.870 -0.118 0.000 1.178 90 L CA 0.850 55.486 54.840 -0.340 0.000 0.907 90 L CB 0.334 42.050 42.059 -0.572 0.000 1.164 90 L HN 0.818 nan 8.230 nan 0.000 0.482 91 I N 2.642 123.208 120.570 -0.007 0.000 3.718 91 I HA 0.190 4.350 4.170 -0.016 0.000 0.297 91 I C -0.205 176.026 176.117 0.190 0.000 1.220 91 I CA 0.085 61.497 61.300 0.187 0.000 1.381 91 I CB 0.290 38.468 38.000 0.297 0.000 1.238 91 I HN 0.886 nan 8.210 nan 0.000 0.448 92 Q N 0.468 120.349 119.800 0.134 0.000 2.687 92 Q HA 0.415 4.746 4.340 -0.016 0.000 0.295 92 Q C -1.247 174.867 176.000 0.191 0.000 0.920 92 Q CA -0.785 55.131 55.803 0.189 0.000 0.766 92 Q CB 1.455 30.244 28.738 0.084 0.000 1.467 92 Q HN 0.170 nan 8.270 nan 0.000 0.415 93 F N -1.208 118.835 119.950 0.155 0.000 2.613 93 F HA 0.913 5.434 4.527 -0.010 0.000 0.310 93 F C -1.143 174.624 175.800 -0.055 0.000 1.085 93 F CA -0.551 57.429 58.000 -0.033 0.000 0.945 93 F CB 1.950 40.898 39.000 -0.087 0.000 1.298 93 F HN 0.900 nan 8.300 nan 0.000 0.455 94 H N -0.240 118.906 119.070 0.128 0.000 2.948 94 H HA 0.641 5.191 4.556 -0.010 0.000 0.315 94 H C -2.303 172.861 175.328 -0.274 0.000 1.360 94 H CA -1.108 54.859 56.048 -0.134 0.000 1.125 94 H CB 1.755 31.450 29.762 -0.111 0.000 1.844 94 H HN 0.665 nan 8.280 nan 0.000 0.529 95 F N -0.194 119.718 119.950 -0.063 0.000 2.611 95 F HA 0.487 5.000 4.527 -0.023 0.000 0.324 95 F C 0.162 175.983 175.800 0.036 0.000 1.061 95 F CA -0.711 57.345 58.000 0.093 0.000 0.954 95 F CB 1.914 41.117 39.000 0.339 0.000 1.301 95 F HN 0.411 nan 8.300 nan 0.000 0.482 96 H N 0.013 119.412 119.070 0.548 0.000 2.538 96 H HA 0.372 4.922 4.556 -0.010 0.000 0.353 96 H C -1.465 174.190 175.328 0.544 0.000 1.109 96 H CA -0.871 55.375 56.048 0.331 0.000 1.192 96 H CB 2.178 32.103 29.762 0.272 0.000 1.555 96 H HN 0.816 nan 8.280 nan 0.000 0.518 97 W N 1.450 123.011 121.300 0.435 0.000 3.047 97 W HA 0.686 5.325 4.660 -0.035 0.000 0.341 97 W C -0.801 175.950 176.519 0.386 0.000 1.225 97 W CA -1.299 56.259 57.345 0.354 0.000 1.150 97 W CB 0.525 30.199 29.460 0.358 0.000 1.470 97 W HN 0.687 nan 8.180 nan 0.000 0.578 98 G N -0.244 108.849 108.800 0.488 0.000 2.705 98 G HA2 0.435 4.385 3.960 -0.016 0.000 0.299 98 G HA3 0.435 4.385 3.960 -0.016 0.000 0.299 98 G C 0.159 175.296 174.900 0.394 0.000 1.315 98 G CA -0.434 44.920 45.100 0.424 0.000 1.045 98 G HN 0.900 nan 8.290 nan 0.000 0.517 99 S N -1.435 114.454 115.700 0.315 0.000 2.478 99 S HA 0.281 4.741 4.470 -0.016 0.000 0.222 99 S C 0.590 175.300 174.600 0.183 0.000 1.008 99 S CA 0.143 58.487 58.200 0.240 0.000 0.928 99 S CB -0.066 63.254 63.200 0.201 0.000 0.781 99 S HN 0.202 nan 8.310 nan 0.000 0.518 100 L N 1.592 122.916 121.223 0.169 0.000 2.327 100 L HA 0.512 4.842 4.340 -0.016 0.000 0.258 100 L C 0.148 177.075 176.870 0.094 0.000 1.024 100 L CA -0.416 54.490 54.840 0.111 0.000 0.825 100 L CB 1.233 43.346 42.059 0.090 0.000 1.386 100 L HN -0.043 nan 8.230 nan 0.000 0.417 101 D N 1.155 121.588 120.400 0.055 0.000 2.263 101 D HA -0.072 4.558 4.640 -0.016 0.000 0.208 101 D C 1.626 177.931 176.300 0.010 0.000 0.971 101 D CA 1.225 55.244 54.000 0.032 0.000 0.867 101 D CB 0.275 41.082 40.800 0.012 0.000 0.929 101 D HN 0.834 nan 8.370 nan 0.000 0.492 102 G N 0.008 108.808 108.800 -0.001 0.000 3.088 102 G HA2 0.013 3.963 3.960 -0.016 0.000 0.212 102 G HA3 0.013 3.963 3.960 -0.016 0.000 0.212 102 G C 0.391 175.247 174.900 -0.073 0.000 1.173 102 G CA -0.095 44.980 45.100 -0.041 0.000 0.779 102 G HN 0.352 nan 8.290 nan 0.000 0.540 103 Q N -3.070 116.696 119.800 -0.057 0.000 2.472 103 Q HA 0.603 4.933 4.340 -0.016 0.000 0.281 103 Q C -0.009 175.886 176.000 -0.175 0.000 0.997 103 Q CA -0.517 55.172 55.803 -0.189 0.000 0.828 103 Q CB 1.568 30.249 28.738 -0.095 0.000 1.443 103 Q HN 0.294 nan 8.270 nan 0.000 0.390 104 G N 0.765 109.259 108.800 -0.510 0.000 3.611 104 G HA2 -0.115 3.835 3.960 -0.016 0.000 0.217 104 G HA3 -0.115 3.835 3.960 -0.016 0.000 0.217 104 G C 0.053 174.844 174.900 -0.181 0.000 1.023 104 G CA 0.154 45.109 45.100 -0.241 0.000 0.887 104 G HN 1.074 nan 8.290 nan 0.000 0.420 105 S N 0.486 116.119 115.700 -0.110 0.000 2.614 105 S HA 0.589 5.050 4.470 -0.016 0.000 0.265 105 S C 0.797 175.385 174.600 -0.021 0.000 1.303 105 S CA 0.568 58.843 58.200 0.124 0.000 1.000 105 S CB 2.078 65.526 63.200 0.414 0.000 0.935 105 S HN 0.357 nan 8.310 nan 0.000 0.551 106 E N 0.453 120.732 120.200 0.132 0.000 2.065 106 E HA 0.048 4.388 4.350 -0.016 0.000 0.191 106 E C -0.102 176.470 176.600 -0.046 0.000 0.960 106 E CA 0.418 56.841 56.400 0.038 0.000 0.824 106 E CB -0.202 29.480 29.700 -0.030 0.000 0.793 106 E HN 0.762 nan 8.360 nan 0.000 0.459 107 H N 0.694 119.847 119.070 0.138 0.000 2.615 107 H HA 0.136 4.682 4.556 -0.017 0.000 0.363 107 H C 0.062 175.541 175.328 0.251 0.000 1.148 107 H CA 0.451 56.587 56.048 0.148 0.000 1.401 107 H CB 0.939 30.802 29.762 0.169 0.000 1.461 107 H HN 0.042 nan 8.280 nan 0.000 0.588 108 T N -0.995 113.687 114.554 0.214 0.000 2.916 108 T HA 0.615 4.955 4.350 -0.016 0.000 0.292 108 T C -0.889 173.800 174.700 -0.019 0.000 1.055 108 T CA -1.019 61.116 62.100 0.058 0.000 1.009 108 T CB 1.263 70.107 68.868 -0.040 0.000 1.118 108 T HN 0.276 nan 8.240 nan 0.000 0.497 109 V N 2.346 122.202 119.914 -0.098 0.000 2.376 109 V HA 0.368 4.478 4.120 -0.016 0.000 0.287 109 V C -0.472 175.544 176.094 -0.129 0.000 1.015 109 V CA -0.643 61.563 62.300 -0.156 0.000 0.834 109 V CB 0.779 32.540 31.823 -0.102 0.000 1.001 109 V HN 1.117 nan 8.190 nan 0.000 0.428 110 D N 4.423 124.743 120.400 -0.134 0.000 2.751 110 D HA -0.175 4.456 4.640 -0.016 0.000 0.233 110 D C 1.011 177.264 176.300 -0.078 0.000 1.149 110 D CA 0.954 54.907 54.000 -0.079 0.000 0.682 110 D CB -0.443 40.333 40.800 -0.040 0.000 1.068 110 D HN 0.821 nan 8.370 nan 0.000 0.429 111 K N -2.546 117.799 120.400 -0.092 0.000 3.500 111 K HA -0.252 4.059 4.320 -0.016 0.000 0.313 111 K C 0.501 177.028 176.600 -0.121 0.000 1.338 111 K CA 1.169 57.402 56.287 -0.089 0.000 0.963 111 K CB -1.309 31.151 32.500 -0.067 0.000 1.267 111 K HN 0.570 nan 8.250 nan 0.000 0.448 112 K N 2.141 122.446 120.400 -0.159 0.000 2.322 112 K HA 0.151 4.462 4.320 -0.016 0.000 0.283 112 K C -0.381 176.036 176.600 -0.305 0.000 1.042 112 K CA 0.035 56.162 56.287 -0.265 0.000 0.958 112 K CB 0.569 32.858 32.500 -0.351 0.000 0.984 112 K HN -0.029 nan 8.250 nan 0.000 0.473 113 K N 3.320 123.521 120.400 -0.332 0.000 2.182 113 K HA 0.242 4.552 4.320 -0.016 0.000 0.262 113 K C -1.074 175.312 176.600 -0.358 0.000 0.957 113 K CA -0.710 55.416 56.287 -0.268 0.000 0.842 113 K CB 1.177 33.521 32.500 -0.260 0.000 1.099 113 K HN 0.383 nan 8.250 nan 0.000 0.438 114 Y N -0.123 120.089 120.300 -0.146 0.000 2.488 114 Y HA 0.238 4.778 4.550 -0.017 0.000 0.325 114 Y C 1.363 177.258 175.900 -0.008 0.000 1.204 114 Y CA -0.370 57.697 58.100 -0.055 0.000 1.229 114 Y CB 1.389 39.854 38.460 0.008 0.000 1.274 114 Y HN 0.763 nan 8.280 nan 0.000 0.493 115 A N 1.212 124.154 122.820 0.204 0.000 1.972 115 A HA 0.318 4.628 4.320 -0.016 0.000 0.219 115 A C 0.812 178.521 177.584 0.209 0.000 1.169 115 A CA 1.761 53.882 52.037 0.140 0.000 0.635 115 A CB -0.513 18.545 19.000 0.098 0.000 0.810 115 A HN 0.797 nan 8.150 nan 0.000 0.446 116 A N -1.939 121.053 122.820 0.287 0.000 2.540 116 A HA 0.656 4.967 4.320 -0.016 0.000 0.291 116 A C -1.058 176.772 177.584 0.410 0.000 1.083 116 A CA -0.196 52.072 52.037 0.386 0.000 0.650 116 A CB 0.668 19.906 19.000 0.396 0.000 1.292 116 A HN 0.222 nan 8.150 nan 0.000 0.435 117 E N -0.029 120.427 120.200 0.426 0.000 2.278 117 E HA 0.509 4.849 4.350 -0.016 0.000 0.272 117 E C -1.952 174.751 176.600 0.171 0.000 0.890 117 E CA -0.645 55.920 56.400 0.275 0.000 0.770 117 E CB 1.767 31.595 29.700 0.213 0.000 1.212 117 E HN 0.778 nan 8.360 nan 0.000 0.415 118 L N 4.434 125.690 121.223 0.056 0.000 2.307 118 L HA 0.446 4.776 4.340 -0.016 0.000 0.282 118 L C -1.496 175.295 176.870 -0.132 0.000 1.051 118 L CA -0.081 54.613 54.840 -0.243 0.000 0.804 118 L CB 1.006 42.903 42.059 -0.269 0.000 1.197 118 L HN 0.634 nan 8.230 nan 0.000 0.431 119 H N 5.301 124.224 119.070 -0.245 0.000 2.646 119 H HA 0.498 5.043 4.556 -0.017 0.000 0.328 119 H C -1.083 174.129 175.328 -0.193 0.000 0.998 119 H CA -0.801 55.153 56.048 -0.156 0.000 1.225 119 H CB 1.436 31.145 29.762 -0.088 0.000 1.457 119 H HN 0.496 nan 8.280 nan 0.000 0.505 120 L N 4.558 125.824 121.223 0.072 0.000 2.262 120 L HA 0.277 4.607 4.340 -0.016 0.000 0.288 120 L C -0.483 176.395 176.870 0.013 0.000 1.035 120 L CA -0.661 54.202 54.840 0.038 0.000 0.820 120 L CB 1.115 43.233 42.059 0.098 0.000 1.204 120 L HN 0.374 nan 8.230 nan 0.000 0.424 121 V N 2.734 122.616 119.914 -0.053 0.000 2.439 121 V HA 0.380 4.490 4.120 -0.016 0.000 0.282 121 V C -0.489 175.544 176.094 -0.101 0.000 1.039 121 V CA -0.624 61.701 62.300 0.041 0.000 0.913 121 V CB 0.918 32.859 31.823 0.197 0.000 0.983 121 V HN 0.634 nan 8.190 nan 0.000 0.460 122 H N 3.262 122.440 119.070 0.180 0.000 2.717 122 H HA 0.615 5.163 4.556 -0.014 0.000 0.366 122 H C -0.778 174.783 175.328 0.390 0.000 1.132 122 H CA -0.696 55.476 56.048 0.207 0.000 1.180 122 H CB 1.513 31.354 29.762 0.132 0.000 1.678 122 H HN 0.793 nan 8.280 nan 0.000 0.537 123 W N 1.229 122.754 121.300 0.376 0.000 2.689 123 W HA 0.440 5.089 4.660 -0.017 0.000 0.340 123 W C -0.637 175.861 176.519 -0.035 0.000 1.060 123 W CA -0.923 56.554 57.345 0.220 0.000 1.218 123 W CB 0.913 30.503 29.460 0.215 0.000 1.410 123 W HN 0.458 nan 8.180 nan 0.000 0.528 124 N N 3.181 121.823 118.700 -0.098 0.000 2.427 124 N HA -0.008 4.722 4.740 -0.016 0.000 0.269 124 N C 0.698 176.160 175.510 -0.081 0.000 1.235 124 N CA 0.527 53.220 53.050 -0.595 0.000 0.934 124 N CB 0.736 38.880 38.487 -0.571 0.000 1.121 124 N HN 0.531 nan 8.380 nan 0.000 0.480 128 Y N 1.768 122.112 120.300 0.075 0.000 2.457 128 Y HA 0.339 4.879 4.550 -0.016 0.000 0.263 128 Y C 1.867 177.803 175.900 0.061 0.000 1.164 128 Y CA 0.443 58.574 58.100 0.052 0.000 1.274 128 Y CB 0.859 39.325 38.460 0.010 0.000 1.097 128 Y HN 0.413 nan 8.280 nan 0.000 0.523 129 G N 0.800 109.759 108.800 0.266 0.000 2.562 129 G HA2 -0.374 3.577 3.960 -0.016 0.000 0.241 129 G HA3 -0.374 3.577 3.960 -0.016 0.000 0.241 129 G C -0.058 174.857 174.900 0.025 0.000 1.120 129 G CA 0.943 46.163 45.100 0.201 0.000 0.673 129 G HN 0.542 nan 8.290 nan 0.000 0.519 130 D N -2.452 117.758 120.400 -0.316 0.000 2.623 130 D HA 0.536 5.166 4.640 -0.016 0.000 0.241 130 D C 0.522 176.265 176.300 -0.928 0.000 1.241 130 D CA -0.270 53.258 54.000 -0.787 0.000 0.788 130 D CB 0.038 40.638 40.800 -0.335 0.000 1.413 130 D HN 0.222 nan 8.370 nan 0.000 0.429 131 F N 1.415 120.570 119.950 -1.324 0.000 2.065 131 F HA -0.023 4.498 4.527 -0.011 0.000 0.298 131 F C 2.266 177.841 175.800 -0.375 0.000 1.112 131 F CA 2.649 60.135 58.000 -0.858 0.000 1.212 131 F CB -0.489 38.130 39.000 -0.636 0.000 0.975 131 F HN 0.556 nan 8.300 nan 0.000 0.476 132 G N 0.100 108.822 108.800 -0.129 0.000 2.475 132 G HA2 -0.264 3.686 3.960 -0.016 0.000 0.220 132 G HA3 -0.264 3.686 3.960 -0.016 0.000 0.220 132 G C 1.742 176.520 174.900 -0.204 0.000 1.125 132 G CA 0.916 45.948 45.100 -0.113 0.000 0.755 132 G HN 0.251 nan 8.290 nan 0.000 0.565 133 K N 0.337 120.602 120.400 -0.224 0.000 2.262 133 K HA 0.278 4.588 4.320 -0.016 0.000 0.200 133 K C 2.850 179.266 176.600 -0.306 0.000 1.049 133 K CA 0.764 56.932 56.287 -0.198 0.000 0.979 133 K CB -0.199 32.240 32.500 -0.102 0.000 0.773 133 K HN 0.239 nan 8.250 nan 0.000 0.474 134 A N 1.630 124.263 122.820 -0.312 0.000 1.908 134 A HA -0.129 4.181 4.320 -0.016 0.000 0.218 134 A C 2.032 179.368 177.584 -0.412 0.000 1.181 134 A CA 1.865 53.716 52.037 -0.311 0.000 0.627 134 A CB -0.802 18.139 19.000 -0.098 0.000 0.818 134 A HN 0.153 nan 8.150 nan 0.000 0.445 135 V N -2.420 117.203 119.914 -0.485 0.000 3.590 135 V HA -0.003 4.107 4.120 -0.016 0.000 0.272 135 V C 0.977 176.908 176.094 -0.271 0.000 1.233 135 V CA 1.631 63.697 62.300 -0.389 0.000 1.182 135 V CB -1.067 30.495 31.823 -0.436 0.000 0.901 135 V HN 0.613 nan 8.190 nan 0.000 0.485 136 Q N -0.159 119.459 119.800 -0.302 0.000 2.194 136 Q HA 0.330 4.660 4.340 -0.016 0.000 0.214 136 Q C -0.150 175.686 176.000 -0.272 0.000 0.838 136 Q CA -0.078 55.581 55.803 -0.240 0.000 0.972 136 Q CB 0.701 29.313 28.738 -0.210 0.000 1.131 136 Q HN 0.669 nan 8.270 nan 0.000 0.498 137 Q N 0.194 119.788 119.800 -0.343 0.000 2.394 137 Q HA 0.251 4.582 4.340 -0.016 0.000 0.273 137 Q C -2.087 173.817 176.000 -0.160 0.000 1.089 137 Q CA -2.053 53.554 55.803 -0.325 0.000 0.812 137 Q CB 1.666 29.968 28.738 -0.727 0.000 1.353 137 Q HN -0.100 nan 8.270 nan 0.000 0.438 138 P HA -0.111 nan 4.420 nan 0.000 0.226 138 P C 0.153 177.469 177.300 0.027 0.000 1.153 138 P CA 1.238 64.331 63.100 -0.013 0.000 0.777 138 P CB 0.363 32.069 31.700 0.009 0.000 0.794 139 D N -1.739 118.703 120.400 0.070 0.000 2.696 139 D HA 0.142 4.772 4.640 -0.016 0.000 0.269 139 D C 1.515 177.974 176.300 0.265 0.000 1.319 139 D CA -0.478 53.625 54.000 0.171 0.000 0.826 139 D CB -0.887 40.042 40.800 0.215 0.000 1.086 139 D HN -0.005 nan 8.370 nan 0.000 0.481 140 G N 0.318 109.186 108.800 0.113 0.000 2.421 140 G HA2 0.102 4.052 3.960 -0.016 0.000 0.217 140 G HA3 0.102 4.052 3.960 -0.016 0.000 0.217 140 G C 0.671 175.700 174.900 0.214 0.000 1.143 140 G CA 0.377 45.529 45.100 0.087 0.000 0.784 140 G HN 0.287 nan 8.290 nan 0.000 0.541 141 L N -0.498 120.846 121.223 0.202 0.000 2.323 141 L HA 0.746 5.076 4.340 -0.016 0.000 0.265 141 L C -0.697 176.247 176.870 0.123 0.000 1.012 141 L CA -1.163 53.820 54.840 0.239 0.000 0.820 141 L CB 2.447 44.530 42.059 0.040 0.000 1.334 141 L HN 0.031 nan 8.230 nan 0.000 0.427 142 A N 1.774 124.613 122.820 0.032 0.000 2.411 142 A HA 0.718 5.029 4.320 -0.016 0.000 0.285 142 A C -1.156 176.308 177.584 -0.201 0.000 1.129 142 A CA -0.408 51.438 52.037 -0.318 0.000 0.736 142 A CB 1.379 19.892 19.000 -0.812 0.000 1.186 142 A HN 0.322 nan 8.150 nan 0.000 0.445 143 V N 3.628 123.276 119.914 -0.442 0.000 2.448 143 V HA 0.396 4.507 4.120 -0.016 0.000 0.295 143 V C -0.111 175.829 176.094 -0.257 0.000 1.025 143 V CA -0.562 61.487 62.300 -0.418 0.000 0.859 143 V CB 1.704 32.953 31.823 -0.956 0.000 0.988 143 V HN 0.819 nan 8.190 nan 0.000 0.431 144 L N 4.439 125.646 121.223 -0.026 0.000 2.255 144 L HA 0.640 4.970 4.340 -0.016 0.000 0.289 144 L C 0.629 177.577 176.870 0.130 0.000 1.046 144 L CA -0.007 54.849 54.840 0.027 0.000 0.816 144 L CB 1.003 43.099 42.059 0.062 0.000 1.197 144 L HN 0.847 nan 8.230 nan 0.000 0.427 145 G N 6.273 115.179 108.800 0.176 0.000 2.370 145 G HA2 0.598 4.548 3.960 -0.016 0.000 0.317 145 G HA3 0.598 4.548 3.960 -0.016 0.000 0.317 145 G C -0.727 174.133 174.900 -0.066 0.000 1.162 145 G CA -0.388 44.837 45.100 0.209 0.000 0.922 145 G HN 0.547 nan 8.290 nan 0.000 0.454 146 I N 1.762 122.288 120.570 -0.073 0.000 2.465 146 I HA 0.383 4.543 4.170 -0.016 0.000 0.291 146 I C -0.690 175.347 176.117 -0.133 0.000 1.014 146 I CA -0.747 60.477 61.300 -0.126 0.000 1.093 146 I CB 2.047 40.037 38.000 -0.018 0.000 1.267 146 I HN 0.257 nan 8.210 nan 0.000 0.431 147 F N 5.707 125.633 119.950 -0.039 0.000 2.375 147 F HA 0.454 4.971 4.527 -0.017 0.000 0.333 147 F C -0.119 175.648 175.800 -0.054 0.000 1.104 147 F CA -0.494 57.411 58.000 -0.159 0.000 1.149 147 F CB 0.741 39.298 39.000 -0.737 0.000 1.190 147 F HN 0.131 nan 8.300 nan 0.000 0.533 148 L N 2.967 124.350 121.223 0.267 0.000 2.341 148 L HA 0.452 4.782 4.340 -0.016 0.000 0.278 148 L C -0.394 176.630 176.870 0.256 0.000 1.005 148 L CA -0.680 54.291 54.840 0.218 0.000 0.818 148 L CB 1.767 43.950 42.059 0.206 0.000 1.259 148 L HN 0.597 nan 8.230 nan 0.000 0.418 149 K N 1.978 122.504 120.400 0.210 0.000 2.267 149 K HA 0.765 5.075 4.320 -0.016 0.000 0.246 149 K C -1.184 175.471 176.600 0.091 0.000 0.954 149 K CA -0.898 55.509 56.287 0.200 0.000 0.824 149 K CB 1.998 34.636 32.500 0.231 0.000 1.167 149 K HN 0.175 nan 8.250 nan 0.000 0.431 150 V N 2.291 122.239 119.914 0.056 0.000 2.427 150 V HA 0.399 4.510 4.120 -0.016 0.000 0.268 150 V C 0.572 176.676 176.094 0.016 0.000 1.046 150 V CA 0.718 63.026 62.300 0.013 0.000 0.970 150 V CB 0.090 31.910 31.823 -0.004 0.000 1.001 150 V HN 1.078 nan 8.190 nan 0.000 0.476 151 G N 3.707 112.513 108.800 0.011 0.000 3.206 151 G HA2 0.280 4.230 3.960 -0.016 0.000 0.146 151 G HA3 0.280 4.230 3.960 -0.016 0.000 0.146 151 G C -0.218 174.685 174.900 0.006 0.000 1.214 151 G CA -0.116 44.991 45.100 0.012 0.000 1.297 151 G HN 0.543 nan 8.290 nan 0.000 0.659 152 S N 0.573 116.281 115.700 0.012 0.000 2.593 152 S HA 0.574 5.034 4.470 -0.016 0.000 0.269 152 S C 0.608 175.214 174.600 0.010 0.000 1.334 152 S CA 0.200 58.407 58.200 0.011 0.000 1.015 152 S CB 1.273 64.482 63.200 0.015 0.000 0.912 152 S HN 1.167 nan 8.310 nan 0.000 0.541 153 A N 1.264 124.090 122.820 0.009 0.000 2.371 153 A HA 0.473 4.783 4.320 -0.016 0.000 0.257 153 A C 0.109 177.710 177.584 0.028 0.000 1.089 153 A CA -0.312 51.731 52.037 0.011 0.000 0.794 153 A CB 0.076 19.082 19.000 0.010 0.000 1.029 153 A HN 0.604 nan 8.150 nan 0.000 0.488 154 K N 2.963 123.387 120.400 0.039 0.000 2.334 154 K HA 0.448 4.758 4.320 -0.016 0.000 0.265 154 K C -2.204 174.446 176.600 0.084 0.000 1.039 154 K CA -2.130 54.196 56.287 0.066 0.000 0.920 154 K CB 1.124 33.676 32.500 0.085 0.000 1.160 154 K HN 0.295 nan 8.250 nan 0.000 0.451 155 P HA -0.166 nan 4.420 nan 0.000 0.215 155 P C 0.955 178.324 177.300 0.115 0.000 1.163 155 P CA 1.431 64.577 63.100 0.076 0.000 0.894 155 P CB 0.146 31.878 31.700 0.053 0.000 0.791 156 G N -0.989 107.885 108.800 0.123 0.000 2.535 156 G HA2 -0.184 3.767 3.960 -0.016 0.000 0.218 156 G HA3 -0.184 3.767 3.960 -0.016 0.000 0.218 156 G C 1.286 176.390 174.900 0.339 0.000 1.122 156 G CA 0.260 45.458 45.100 0.164 0.000 0.769 156 G HN 0.253 nan 8.290 nan 0.000 0.549 157 L N -0.589 120.813 121.223 0.299 0.000 2.513 157 L HA 0.348 4.678 4.340 -0.016 0.000 0.222 157 L C 2.420 179.467 176.870 0.294 0.000 1.096 157 L CA 0.874 55.930 54.840 0.359 0.000 0.857 157 L CB 0.102 42.323 42.059 0.269 0.000 1.026 157 L HN 0.162 nan 8.230 nan 0.000 0.469 158 Q N 0.325 120.259 119.800 0.224 0.000 2.135 158 Q HA -0.234 4.096 4.340 -0.016 0.000 0.204 158 Q C 2.075 178.187 176.000 0.187 0.000 0.981 158 Q CA 1.875 57.776 55.803 0.163 0.000 0.856 158 Q CB -0.086 28.723 28.738 0.119 0.000 0.902 158 Q HN 0.445 nan 8.270 nan 0.000 0.425 159 K N -1.020 119.557 120.400 0.295 0.000 2.103 159 K HA -0.127 4.184 4.320 -0.016 0.000 0.207 159 K C 1.930 178.730 176.600 0.334 0.000 1.048 159 K CA 1.538 58.031 56.287 0.343 0.000 0.930 159 K CB -0.089 32.710 32.500 0.499 0.000 0.716 159 K HN 0.115 nan 8.250 nan 0.000 0.444 160 V N 0.656 120.724 119.914 0.257 0.000 2.323 160 V HA -0.181 3.930 4.120 -0.016 0.000 0.244 160 V C 2.265 178.262 176.094 -0.161 0.000 1.041 160 V CA 1.192 63.477 62.300 -0.025 0.000 1.025 160 V CB -0.174 31.665 31.823 0.026 0.000 0.656 160 V HN 0.059 nan 8.190 nan 0.000 0.451 161 V N 0.453 120.350 119.914 -0.029 0.000 2.282 161 V HA -0.302 3.808 4.120 -0.016 0.000 0.249 161 V C 2.302 178.333 176.094 -0.105 0.000 1.057 161 V CA 2.376 64.636 62.300 -0.066 0.000 1.032 161 V CB -0.678 31.163 31.823 0.031 0.000 0.645 161 V HN 0.570 nan 8.190 nan 0.000 0.447 162 D N -0.707 119.670 120.400 -0.040 0.000 2.178 162 D HA -0.124 4.507 4.640 -0.016 0.000 0.201 162 D C 1.955 178.210 176.300 -0.074 0.000 0.980 162 D CA 1.200 55.181 54.000 -0.032 0.000 0.842 162 D CB -0.165 40.650 40.800 0.024 0.000 0.948 162 D HN 0.365 nan 8.370 nan 0.000 0.472 163 V N 0.538 120.380 119.914 -0.121 0.000 3.129 163 V HA -0.032 4.079 4.120 -0.016 0.000 0.259 163 V C 2.164 178.090 176.094 -0.279 0.000 1.116 163 V CA 0.403 62.597 62.300 -0.176 0.000 1.127 163 V CB -0.185 31.524 31.823 -0.190 0.000 0.742 163 V HN 0.158 nan 8.190 nan 0.000 0.474 164 L N -0.261 120.746 121.223 -0.360 0.000 2.129 164 L HA -0.212 4.118 4.340 -0.016 0.000 0.212 164 L C 2.302 179.014 176.870 -0.263 0.000 1.087 164 L CA 1.852 56.435 54.840 -0.429 0.000 0.757 164 L CB -0.747 41.019 42.059 -0.489 0.000 0.896 164 L HN 0.353 nan 8.230 nan 0.000 0.434 165 D N -0.422 119.867 120.400 -0.185 0.000 2.182 165 D HA -0.153 4.477 4.640 -0.016 0.000 0.201 165 D C 2.300 178.532 176.300 -0.113 0.000 0.986 165 D CA 1.294 55.220 54.000 -0.124 0.000 0.847 165 D CB 0.090 40.838 40.800 -0.088 0.000 0.942 165 D HN 0.202 nan 8.370 nan 0.000 0.467 166 S N -0.064 115.560 115.700 -0.128 0.000 2.461 166 S HA 0.000 4.460 4.470 -0.016 0.000 0.228 166 S C 1.595 176.124 174.600 -0.118 0.000 1.005 166 S CA 0.176 58.310 58.200 -0.109 0.000 0.942 166 S CB 0.174 63.313 63.200 -0.102 0.000 0.776 166 S HN 0.432 nan 8.310 nan 0.000 0.514 167 I N -1.370 119.106 120.570 -0.156 0.000 3.176 167 I HA 0.455 4.615 4.170 -0.016 0.000 0.339 167 I C 0.960 177.002 176.117 -0.125 0.000 1.505 167 I CA -0.429 60.785 61.300 -0.144 0.000 0.969 167 I CB 0.338 38.228 38.000 -0.183 0.000 1.636 167 I HN -0.112 nan 8.210 nan 0.000 0.523 168 K N 1.796 122.135 120.400 -0.102 0.000 2.063 168 K HA -0.073 4.237 4.320 -0.016 0.000 0.208 168 K C 0.948 177.519 176.600 -0.048 0.000 1.048 168 K CA 1.941 58.181 56.287 -0.079 0.000 0.928 168 K CB 0.065 32.529 32.500 -0.060 0.000 0.713 168 K HN 0.707 nan 8.250 nan 0.000 0.442 169 T N -1.722 112.810 114.554 -0.037 0.000 2.950 169 T HA 0.230 4.571 4.350 -0.016 0.000 0.288 169 T C -0.577 174.114 174.700 -0.015 0.000 1.035 169 T CA -1.090 61.001 62.100 -0.014 0.000 1.028 169 T CB 1.655 70.518 68.868 -0.009 0.000 1.109 169 T HN 0.108 nan 8.240 nan 0.000 0.514 170 K N 0.138 120.540 120.400 0.004 0.000 2.472 170 K HA 0.314 4.624 4.320 -0.016 0.000 0.280 170 K C 1.357 177.946 176.600 -0.019 0.000 1.028 170 K CA 1.232 57.518 56.287 -0.003 0.000 1.045 170 K CB -0.703 31.805 32.500 0.013 0.000 0.902 170 K HN 1.138 nan 8.250 nan 0.000 0.478 171 G N 3.015 111.796 108.800 -0.031 0.000 2.194 171 G HA2 -0.194 3.757 3.960 -0.016 0.000 0.236 171 G HA3 -0.194 3.757 3.960 -0.016 0.000 0.236 171 G C -0.341 174.535 174.900 -0.039 0.000 0.987 171 G CA -0.158 44.922 45.100 -0.033 0.000 0.635 171 G HN 0.541 nan 8.290 nan 0.000 0.520 172 K N 1.325 121.698 120.400 -0.044 0.000 2.185 172 K HA 0.655 4.965 4.320 -0.016 0.000 0.271 172 K C 0.427 176.986 176.600 -0.068 0.000 1.013 172 K CA 0.496 56.751 56.287 -0.053 0.000 0.943 172 K CB 1.520 33.984 32.500 -0.060 0.000 0.998 172 K HN 0.808 nan 8.250 nan 0.000 0.468 173 S N -0.694 114.965 115.700 -0.067 0.000 2.588 173 S HA 0.856 5.316 4.470 -0.016 0.000 0.275 173 S C -1.214 173.342 174.600 -0.073 0.000 1.130 173 S CA -1.068 57.085 58.200 -0.077 0.000 0.855 173 S CB 2.146 65.308 63.200 -0.064 0.000 1.116 173 S HN 0.628 nan 8.310 nan 0.000 0.472 174 A N 1.050 123.822 122.820 -0.080 0.000 2.486 174 A HA 0.702 5.013 4.320 -0.016 0.000 0.300 174 A C -1.291 176.292 177.584 -0.002 0.000 1.048 174 A CA -0.800 51.208 52.037 -0.049 0.000 0.696 174 A CB 0.902 19.860 19.000 -0.071 0.000 1.278 174 A HN 0.763 nan 8.150 nan 0.000 0.405 175 D N 0.435 120.850 120.400 0.025 0.000 2.472 175 D HA 0.308 4.939 4.640 -0.016 0.000 0.237 175 D C -1.046 175.348 176.300 0.158 0.000 1.141 175 D CA 1.396 55.427 54.000 0.051 0.000 0.875 175 D CB 0.463 41.277 40.800 0.023 0.000 1.192 175 D HN 0.346 nan 8.370 nan 0.000 0.450 176 F N 1.734 121.626 119.950 -0.097 0.000 2.946 176 F HA 0.087 4.612 4.527 -0.003 0.000 0.375 176 F C -0.255 175.493 175.800 -0.087 0.000 1.320 176 F CA -0.540 57.398 58.000 -0.103 0.000 1.181 176 F CB 0.388 39.289 39.000 -0.165 0.000 2.051 176 F HN 0.120 nan 8.300 nan 0.000 0.622 177 T N -1.092 113.341 114.554 -0.203 0.000 2.934 177 T HA 0.384 4.724 4.350 -0.016 0.000 0.283 177 T C 0.351 174.925 174.700 -0.210 0.000 1.005 177 T CA -0.255 61.742 62.100 -0.173 0.000 1.041 177 T CB 1.302 70.120 68.868 -0.084 0.000 1.042 177 T HN 0.474 nan 8.240 nan 0.000 0.505 178 N N -1.155 117.476 118.700 -0.116 0.000 2.754 178 N HA -0.177 4.553 4.740 -0.016 0.000 0.248 178 N C -1.166 174.301 175.510 -0.070 0.000 1.093 178 N CA 0.476 53.482 53.050 -0.073 0.000 0.699 178 N CB -1.822 36.625 38.487 -0.066 0.000 1.016 178 N HN 0.650 nan 8.380 nan 0.000 0.552 179 F N 1.324 121.146 119.950 -0.212 0.000 2.405 179 F HA 0.362 4.885 4.527 -0.008 0.000 0.355 179 F C 0.074 175.941 175.800 0.112 0.000 1.121 179 F CA -1.061 56.863 58.000 -0.127 0.000 1.112 179 F CB 0.818 39.673 39.000 -0.242 0.000 1.126 179 F HN -0.038 nan 8.300 nan 0.000 0.481 180 D N 8.715 128.709 120.400 -0.677 0.000 2.412 180 D HA 0.284 4.914 4.640 -0.016 0.000 0.224 180 D C -1.807 174.219 176.300 -0.457 0.000 1.093 180 D CA -2.474 51.306 54.000 -0.366 0.000 0.850 180 D CB 1.702 42.365 40.800 -0.229 0.000 1.046 180 D HN 0.284 nan 8.370 nan 0.000 0.507 181 P HA -0.031 nan 4.420 nan 0.000 0.230 181 P C 0.995 178.347 177.300 0.086 0.000 1.158 181 P CA 0.333 63.500 63.100 0.111 0.000 0.769 181 P CB 0.419 32.145 31.700 0.043 0.000 0.807 182 R N -0.198 120.346 120.500 0.074 0.000 2.189 182 R HA 0.015 4.346 4.340 -0.016 0.000 0.223 182 R C 2.440 178.756 176.300 0.027 0.000 1.092 182 R CA 1.150 57.303 56.100 0.087 0.000 0.989 182 R CB -0.928 29.407 30.300 0.058 0.000 0.876 182 R HN 0.229 nan 8.270 nan 0.000 0.457 183 G N 0.340 109.127 108.800 -0.022 0.000 2.598 183 G HA2 -0.122 3.828 3.960 -0.016 0.000 0.215 183 G HA3 -0.122 3.828 3.960 -0.016 0.000 0.215 183 G C 1.155 176.094 174.900 0.065 0.000 1.131 183 G CA 0.237 45.337 45.100 -0.001 0.000 0.785 183 G HN 0.186 nan 8.290 nan 0.000 0.539 184 L N -0.102 121.169 121.223 0.079 0.000 2.693 184 L HA 0.395 4.725 4.340 -0.016 0.000 0.235 184 L C 0.438 177.345 176.870 0.061 0.000 1.127 184 L CA -0.219 54.676 54.840 0.092 0.000 0.914 184 L CB 0.182 42.276 42.059 0.058 0.000 1.193 184 L HN 0.031 nan 8.230 nan 0.000 0.502 185 L N 1.915 123.168 121.223 0.050 0.000 2.334 185 L HA 0.357 4.687 4.340 -0.016 0.000 0.277 185 L C -1.754 175.128 176.870 0.021 0.000 1.075 185 L CA -1.859 52.999 54.840 0.031 0.000 0.804 185 L CB 0.645 42.718 42.059 0.023 0.000 1.174 185 L HN -0.130 nan 8.230 nan 0.000 0.438 186 P HA -0.003 nan 4.420 nan 0.000 0.274 186 P C 0.215 177.510 177.300 -0.009 0.000 1.260 186 P CA -0.323 62.781 63.100 0.007 0.000 0.793 186 P CB 0.901 32.603 31.700 0.004 0.000 1.048 187 E N -0.076 120.115 120.200 -0.015 0.000 2.072 187 E HA -0.084 4.257 4.350 -0.016 0.000 0.191 187 E C 0.474 177.051 176.600 -0.038 0.000 0.985 187 E CA 0.582 56.968 56.400 -0.024 0.000 0.801 187 E CB -0.048 29.638 29.700 -0.024 0.000 0.750 187 E HN 0.373 nan 8.360 nan 0.000 0.452 188 S N -0.152 115.517 115.700 -0.053 0.000 2.508 188 S HA 0.265 4.725 4.470 -0.016 0.000 0.284 188 S C 0.434 174.994 174.600 -0.066 0.000 1.192 188 S CA -0.698 57.458 58.200 -0.073 0.000 1.070 188 S CB 1.074 64.203 63.200 -0.118 0.000 1.004 188 S HN 0.330 nan 8.310 nan 0.000 0.493 189 L N 3.090 124.284 121.223 -0.047 0.000 2.741 189 L HA 0.280 4.611 4.340 -0.016 0.000 0.237 189 L C -0.163 176.751 176.870 0.072 0.000 1.178 189 L CA -0.194 54.645 54.840 -0.001 0.000 0.973 189 L CB -0.171 41.886 42.059 -0.004 0.000 1.255 189 L HN 0.565 nan 8.230 nan 0.000 0.498 190 D N 1.103 121.471 120.400 -0.052 0.000 2.414 190 D HA 0.260 4.891 4.640 -0.016 0.000 0.242 190 D C -0.414 175.862 176.300 -0.040 0.000 1.129 190 D CA 0.654 54.587 54.000 -0.112 0.000 0.885 190 D CB 0.778 41.260 40.800 -0.530 0.000 1.198 190 D HN 0.118 nan 8.370 nan 0.000 0.437 191 Y N -1.568 118.747 120.300 0.024 0.000 2.670 191 Y HA 0.599 5.140 4.550 -0.016 0.000 0.334 191 Y C -1.439 174.468 175.900 0.012 0.000 1.185 191 Y CA -1.484 56.605 58.100 -0.018 0.000 1.053 191 Y CB 1.009 39.483 38.460 0.024 0.000 1.298 191 Y HN 0.233 nan 8.280 nan 0.000 0.459 192 W N 0.638 122.170 121.300 0.387 0.000 2.639 192 W HA 0.648 5.298 4.660 -0.017 0.000 0.347 192 W C -0.748 176.004 176.519 0.388 0.000 1.067 192 W CA -0.761 56.734 57.345 0.249 0.000 1.218 192 W CB 2.278 31.859 29.460 0.202 0.000 1.393 192 W HN 0.703 nan 8.180 nan 0.000 0.557 193 T N 2.287 117.178 114.554 0.561 0.000 2.933 193 T HA 0.624 4.964 4.350 -0.016 0.000 0.305 193 T C -1.746 173.204 174.700 0.416 0.000 1.092 193 T CA -0.248 62.108 62.100 0.427 0.000 1.008 193 T CB 1.328 70.405 68.868 0.349 0.000 1.102 193 T HN 0.343 nan 8.240 nan 0.000 0.469 194 Y N 2.055 122.485 120.300 0.216 0.000 2.641 194 Y HA 0.763 5.303 4.550 -0.017 0.000 0.333 194 Y C -3.323 172.707 175.900 0.217 0.000 1.174 194 Y CA -2.465 55.742 58.100 0.178 0.000 1.057 194 Y CB 0.740 39.288 38.460 0.147 0.000 1.322 194 Y HN 0.409 nan 8.280 nan 0.000 0.457 195 P HA 0.570 nan 4.420 nan 0.000 0.292 195 P C -0.428 176.959 177.300 0.145 0.000 1.287 195 P CA 0.301 63.433 63.100 0.054 0.000 0.800 195 P CB 1.879 33.645 31.700 0.111 0.000 0.945 196 G N 1.185 110.058 108.800 0.120 0.000 2.896 196 G HA2 0.634 4.585 3.960 -0.016 0.000 0.247 196 G HA3 0.634 4.585 3.960 -0.016 0.000 0.247 196 G C -1.081 173.974 174.900 0.259 0.000 1.187 196 G CA -0.325 44.962 45.100 0.312 0.000 0.837 196 G HN 0.656 nan 8.290 nan 0.000 0.559 197 S N -1.433 114.495 115.700 0.380 0.000 2.697 197 S HA 0.804 5.265 4.470 -0.016 0.000 0.289 197 S C -0.006 174.802 174.600 0.347 0.000 1.149 197 S CA 0.313 58.670 58.200 0.262 0.000 0.850 197 S CB 1.253 64.562 63.200 0.182 0.000 1.151 197 S HN 2.002 nan 8.310 nan 0.000 0.491 198 A N 0.754 123.679 122.820 0.176 0.000 2.386 198 A HA 0.524 4.834 4.320 -0.016 0.000 0.248 198 A C 1.250 178.964 177.584 0.216 0.000 1.082 198 A CA 0.178 52.327 52.037 0.188 0.000 0.789 198 A CB -0.260 18.781 19.000 0.070 0.000 1.025 198 A HN 1.521 nan 8.150 nan 0.000 0.490 199 T N -1.905 112.821 114.554 0.286 0.000 3.105 199 T HA 0.324 4.665 4.350 -0.016 0.000 0.253 199 T C 0.406 175.244 174.700 0.229 0.000 1.047 199 T CA 0.590 62.854 62.100 0.275 0.000 0.944 199 T CB -0.803 68.242 68.868 0.294 0.000 1.016 199 T HN 1.133 nan 8.240 nan 0.000 0.544 200 T N -1.046 113.498 114.554 -0.016 0.000 2.903 200 T HA 0.632 4.972 4.350 -0.016 0.000 0.299 200 T C -3.396 170.783 174.700 -0.868 0.000 1.093 200 T CA -2.314 59.487 62.100 -0.497 0.000 1.002 200 T CB 1.629 70.271 68.868 -0.376 0.000 1.127 200 T HN -0.230 nan 8.240 nan 0.000 0.488 201 P HA 0.045 nan 4.420 nan 0.000 0.265 201 P C -1.677 175.002 177.300 -1.036 0.000 1.167 201 P CA -0.677 61.362 63.100 -1.768 0.000 0.760 201 P CB -0.004 29.979 31.700 -2.860 0.000 0.783 202 P HA -0.010 nan 4.420 nan 0.000 0.259 202 P C 0.253 177.297 177.300 -0.427 0.000 1.307 202 P CA 0.314 62.991 63.100 -0.705 0.000 0.768 202 P CB -0.402 31.151 31.700 -0.245 0.000 1.199 203 L N -2.625 118.357 121.223 -0.401 0.000 3.905 203 L HA -0.219 4.111 4.340 -0.016 0.000 0.437 203 L C 0.464 177.300 176.870 -0.057 0.000 1.152 203 L CA 0.128 54.869 54.840 -0.166 0.000 0.935 203 L CB -2.130 39.856 42.059 -0.122 0.000 1.841 203 L HN 0.135 nan 8.230 nan 0.000 0.998 204 L N 0.836 122.018 121.223 -0.069 0.000 2.490 204 L HA 0.005 4.335 4.340 -0.016 0.000 0.274 204 L C 1.275 178.142 176.870 -0.006 0.000 1.201 204 L CA 0.357 55.173 54.840 -0.039 0.000 0.869 204 L CB 0.209 42.226 42.059 -0.071 0.000 1.123 204 L HN 0.201 nan 8.230 nan 0.000 0.484 205 E N 2.876 123.080 120.200 0.007 0.000 1.979 205 E HA 0.090 4.430 4.350 -0.016 0.000 0.285 205 E C -0.005 176.597 176.600 0.004 0.000 1.188 205 E CA -0.260 56.160 56.400 0.032 0.000 1.214 205 E CB 0.086 29.813 29.700 0.045 0.000 1.210 205 E HN 0.660 nan 8.360 nan 0.000 0.477 206 C N 0.421 119.709 119.300 -0.020 0.000 3.491 206 C HA 0.199 4.649 4.460 -0.016 0.000 0.298 206 C C 0.794 175.756 174.990 -0.047 0.000 1.424 206 C CA -0.545 58.445 59.018 -0.046 0.000 1.772 206 C CB -0.351 27.330 27.740 -0.099 0.000 2.447 206 C HN 0.257 nan 8.230 nan 0.000 0.670 207 V N 1.947 121.817 119.914 -0.073 0.000 2.481 207 V HA 0.364 4.474 4.120 -0.016 0.000 0.286 207 V C 0.195 176.156 176.094 -0.221 0.000 1.042 207 V CA 0.452 62.626 62.300 -0.210 0.000 0.928 207 V CB 1.442 33.011 31.823 -0.423 0.000 0.986 207 V HN 0.333 nan 8.190 nan 0.000 0.462 208 T N 4.521 118.915 114.554 -0.267 0.000 2.738 208 T HA 0.307 4.647 4.350 -0.016 0.000 0.298 208 T C -0.571 173.904 174.700 -0.375 0.000 0.962 208 T CA -0.016 61.938 62.100 -0.244 0.000 0.972 208 T CB 0.103 68.842 68.868 -0.215 0.000 0.928 208 T HN 0.586 nan 8.240 nan 0.000 0.474 209 W N 3.526 124.600 121.300 -0.378 0.000 2.365 209 W HA 0.585 5.233 4.660 -0.020 0.000 0.316 209 W C -0.069 176.321 176.519 -0.214 0.000 1.164 209 W CA -0.772 56.357 57.345 -0.359 0.000 1.204 209 W CB 0.686 29.768 29.460 -0.630 0.000 1.213 209 W HN 0.463 nan 8.180 nan 0.000 0.539 210 I N 4.872 125.498 120.570 0.093 0.000 2.495 210 I HA 0.185 4.346 4.170 -0.016 0.000 0.277 210 I C -0.820 175.374 176.117 0.128 0.000 1.045 210 I CA -0.772 60.545 61.300 0.027 0.000 1.135 210 I CB 0.662 38.516 38.000 -0.243 0.000 1.241 210 I HN -0.073 nan 8.210 nan 0.000 0.469 211 V N 6.127 126.186 119.914 0.243 0.000 2.370 211 V HA 0.372 4.483 4.120 -0.016 0.000 0.283 211 V C 0.215 176.469 176.094 0.268 0.000 1.023 211 V CA -0.778 61.631 62.300 0.181 0.000 0.857 211 V CB 1.503 33.401 31.823 0.126 0.000 0.985 211 V HN 0.368 nan 8.190 nan 0.000 0.443 212 L N 4.237 125.524 121.223 0.108 0.000 2.349 212 L HA 0.346 4.676 4.340 -0.016 0.000 0.275 212 L C 1.442 178.383 176.870 0.120 0.000 1.115 212 L CA 0.328 55.217 54.840 0.081 0.000 0.820 212 L CB 0.301 42.372 42.059 0.020 0.000 1.135 212 L HN 0.751 nan 8.230 nan 0.000 0.445 213 K N 2.069 122.401 120.400 -0.112 0.000 2.025 213 K HA -0.096 4.214 4.320 -0.016 0.000 0.207 213 K C 0.616 177.224 176.600 0.014 0.000 1.049 213 K CA 0.947 57.098 56.287 -0.227 0.000 0.933 213 K CB 0.276 32.301 32.500 -0.792 0.000 0.714 213 K HN 0.646 nan 8.250 nan 0.000 0.438 214 E N 1.995 122.165 120.200 -0.050 0.000 2.180 214 E HA 0.118 4.459 4.350 -0.016 0.000 0.283 214 E C -2.403 174.231 176.600 0.057 0.000 1.061 214 E CA -2.538 53.861 56.400 -0.001 0.000 0.861 214 E CB 0.961 30.631 29.700 -0.049 0.000 1.056 214 E HN 0.108 nan 8.360 nan 0.000 0.407 215 P HA 0.171 nan 4.420 nan 0.000 0.276 215 P C -0.490 176.857 177.300 0.079 0.000 1.252 215 P CA -0.216 62.935 63.100 0.085 0.000 0.802 215 P CB 0.532 32.270 31.700 0.064 0.000 1.035 216 I N -2.115 118.510 120.570 0.092 0.000 2.607 216 I HA 0.658 4.818 4.170 -0.016 0.000 0.305 216 I C -0.229 175.945 176.117 0.095 0.000 0.995 216 I CA -0.916 60.435 61.300 0.086 0.000 1.148 216 I CB 2.071 40.126 38.000 0.091 0.000 1.323 216 I HN 0.225 nan 8.210 nan 0.000 0.461 217 S N 4.479 120.224 115.700 0.075 0.000 2.565 217 S HA 0.828 5.288 4.470 -0.016 0.000 0.290 217 S C -0.210 174.417 174.600 0.044 0.000 1.150 217 S CA -0.560 57.679 58.200 0.064 0.000 1.058 217 S CB 1.694 64.924 63.200 0.051 0.000 1.032 217 S HN 0.968 nan 8.310 nan 0.000 0.510 218 V N -0.731 119.193 119.914 0.017 0.000 3.040 218 V HA 0.910 5.020 4.120 -0.016 0.000 0.312 218 V C -0.012 176.058 176.094 -0.040 0.000 1.115 218 V CA -0.822 61.463 62.300 -0.024 0.000 0.998 218 V CB 1.312 33.088 31.823 -0.079 0.000 1.042 218 V HN 1.160 nan 8.190 nan 0.000 0.433 219 S N 0.753 116.421 115.700 -0.054 0.000 2.693 219 S HA 0.399 4.859 4.470 -0.016 0.000 0.276 219 S C 1.274 175.826 174.600 -0.081 0.000 1.192 219 S CA 0.319 58.490 58.200 -0.048 0.000 0.994 219 S CB 1.303 64.484 63.200 -0.033 0.000 1.012 219 S HN 1.297 nan 8.310 nan 0.000 0.550 220 S N 0.965 116.630 115.700 -0.059 0.000 2.370 220 S HA -0.164 4.296 4.470 -0.016 0.000 0.226 220 S C 1.916 176.468 174.600 -0.081 0.000 1.033 220 S CA 1.726 59.888 58.200 -0.063 0.000 1.011 220 S CB -0.802 62.377 63.200 -0.036 0.000 0.852 220 S HN 0.823 nan 8.310 nan 0.000 0.457 221 E N 1.005 121.165 120.200 -0.066 0.000 2.106 221 E HA -0.180 4.160 4.350 -0.016 0.000 0.192 221 E C 2.043 178.588 176.600 -0.091 0.000 0.984 221 E CA 0.965 57.328 56.400 -0.062 0.000 0.806 221 E CB -0.727 28.950 29.700 -0.039 0.000 0.750 221 E HN 0.676 nan 8.360 nan 0.000 0.458 222 Q N 0.636 120.364 119.800 -0.119 0.000 2.046 222 Q HA -0.039 4.292 4.340 -0.016 0.000 0.200 222 Q C 2.429 178.224 176.000 -0.341 0.000 0.975 222 Q CA 1.364 57.069 55.803 -0.163 0.000 0.836 222 Q CB -0.123 28.525 28.738 -0.149 0.000 0.896 222 Q HN 0.176 nan 8.270 nan 0.000 0.428 223 V N 0.930 120.588 119.914 -0.426 0.000 2.548 223 V HA -0.169 3.941 4.120 -0.016 0.000 0.249 223 V C 1.952 177.845 176.094 -0.335 0.000 1.055 223 V CA 1.062 62.986 62.300 -0.628 0.000 1.065 223 V CB -0.239 31.311 31.823 -0.455 0.000 0.681 223 V HN 0.352 nan 8.190 nan 0.000 0.462 224 L N -0.229 120.888 121.223 -0.178 0.000 2.079 224 L HA -0.198 4.132 4.340 -0.016 0.000 0.210 224 L C 2.694 179.526 176.870 -0.062 0.000 1.081 224 L CA 1.930 56.720 54.840 -0.083 0.000 0.752 224 L CB -0.578 41.450 42.059 -0.052 0.000 0.896 224 L HN 0.340 nan 8.230 nan 0.000 0.433 225 K N -0.675 119.685 120.400 -0.067 0.000 2.147 225 K HA -0.160 4.151 4.320 -0.016 0.000 0.205 225 K C 2.056 178.632 176.600 -0.040 0.000 1.049 225 K CA 1.157 57.418 56.287 -0.044 0.000 0.936 225 K CB -0.241 32.233 32.500 -0.043 0.000 0.722 225 K HN 0.131 nan 8.250 nan 0.000 0.446 226 F N 1.831 121.525 119.950 -0.427 0.000 2.134 226 F HA -0.104 4.421 4.527 -0.004 0.000 0.299 226 F C 2.133 177.673 175.800 -0.434 0.000 1.097 226 F CA 1.142 58.703 58.000 -0.731 0.000 1.264 226 F CB -0.586 37.609 39.000 -1.341 0.000 1.001 226 F HN -0.055 nan 8.300 nan 0.000 0.479 227 R N 0.269 120.764 120.500 -0.009 0.000 2.377 227 R HA -0.096 4.235 4.340 -0.016 0.000 0.207 227 R C 1.470 177.838 176.300 0.113 0.000 1.075 227 R CA 0.613 56.822 56.100 0.181 0.000 1.035 227 R CB -0.315 30.073 30.300 0.148 0.000 0.857 227 R HN 0.320 nan 8.270 nan 0.000 0.475 228 K N -0.015 120.407 120.400 0.037 0.000 2.374 228 K HA 0.091 4.401 4.320 -0.016 0.000 0.196 228 K C 0.032 176.628 176.600 -0.007 0.000 1.023 228 K CA -0.118 56.174 56.287 0.008 0.000 1.103 228 K CB 0.340 32.825 32.500 -0.025 0.000 0.848 228 K HN -0.054 nan 8.250 nan 0.000 0.528 229 L N 1.562 122.789 121.223 0.008 0.000 2.464 229 L HA 0.094 4.425 4.340 -0.016 0.000 0.264 229 L C 0.089 176.937 176.870 -0.037 0.000 1.199 229 L CA 0.374 55.211 54.840 -0.006 0.000 0.818 229 L CB 0.347 42.445 42.059 0.064 0.000 1.102 229 L HN 0.077 nan 8.230 nan 0.000 0.473 230 N N 0.802 119.475 118.700 -0.045 0.000 2.319 230 N HA 0.290 5.021 4.740 -0.016 0.000 0.305 230 N C -0.006 175.491 175.510 -0.022 0.000 1.103 230 N CA -0.619 52.411 53.050 -0.034 0.000 0.815 230 N CB 1.521 40.015 38.487 0.012 0.000 1.288 230 N HN 0.342 nan 8.380 nan 0.000 0.493 231 F N 0.364 120.348 119.950 0.056 0.000 2.262 231 F HA 0.019 4.515 4.527 -0.051 0.000 0.292 231 F C 1.591 177.393 175.800 0.003 0.000 1.081 231 F CA 0.086 58.107 58.000 0.035 0.000 1.355 231 F CB -0.183 38.843 39.000 0.042 0.000 1.069 231 F HN 0.483 nan 8.300 nan 0.000 0.506 232 N N 1.061 119.882 118.700 0.201 0.000 2.415 232 N HA 0.106 4.837 4.740 -0.016 0.000 0.248 232 N C 0.343 175.886 175.510 0.056 0.000 1.271 232 N CA 0.414 53.524 53.050 0.101 0.000 0.913 232 N CB 0.720 39.258 38.487 0.085 0.000 1.129 232 N HN 0.126 nan 8.380 nan 0.000 0.444 233 G N -0.445 108.373 108.800 0.030 0.000 2.476 233 G HA2 0.124 4.074 3.960 -0.016 0.000 0.286 233 G HA3 0.124 4.074 3.960 -0.016 0.000 0.286 233 G C -0.328 174.577 174.900 0.009 0.000 1.177 233 G CA -0.602 44.505 45.100 0.012 0.000 0.870 233 G HN 0.774 nan 8.290 nan 0.000 0.528 234 E N -0.205 119.995 120.200 0.000 0.000 2.452 234 E HA 0.304 4.645 4.350 -0.016 0.000 0.261 234 E C 1.323 177.923 176.600 -0.001 0.000 0.987 234 E CA 0.903 57.301 56.400 -0.002 0.000 0.926 234 E CB 0.057 29.752 29.700 -0.009 0.000 0.934 234 E HN 1.102 nan 8.360 nan 0.000 0.452 235 G N 3.373 112.174 108.800 0.001 0.000 2.143 235 G HA2 -0.276 3.674 3.960 -0.016 0.000 0.249 235 G HA3 -0.276 3.674 3.960 -0.016 0.000 0.249 235 G C -0.214 174.689 174.900 0.004 0.000 0.981 235 G CA 0.513 45.614 45.100 0.001 0.000 0.665 235 G HN 0.596 nan 8.290 nan 0.000 0.528 236 E N 0.384 120.589 120.200 0.009 0.000 2.249 236 E HA 0.523 4.863 4.350 -0.016 0.000 0.263 236 E C -2.528 174.084 176.600 0.020 0.000 0.950 236 E CA -2.362 54.046 56.400 0.013 0.000 0.827 236 E CB 1.208 30.917 29.700 0.014 0.000 1.220 236 E HN 0.076 nan 8.360 nan 0.000 0.411 237 P HA -0.092 nan 4.420 nan 0.000 0.261 237 P C -0.754 176.572 177.300 0.043 0.000 1.173 237 P CA 0.415 63.532 63.100 0.029 0.000 0.760 237 P CB 0.337 32.052 31.700 0.026 0.000 0.783 238 E N 2.194 122.420 120.200 0.044 0.000 2.257 238 E HA 0.072 4.412 4.350 -0.016 0.000 0.278 238 E C -0.439 176.211 176.600 0.083 0.000 1.049 238 E CA -0.300 56.134 56.400 0.057 0.000 0.876 238 E CB 0.375 30.100 29.700 0.043 0.000 1.035 238 E HN 0.386 nan 8.360 nan 0.000 0.419 239 E N 5.907 126.179 120.200 0.119 0.000 2.235 239 E HA 0.187 4.527 4.350 -0.016 0.000 0.252 239 E C -0.848 175.860 176.600 0.180 0.000 0.886 239 E CA -0.621 55.893 56.400 0.190 0.000 0.767 239 E CB 0.774 30.637 29.700 0.272 0.000 1.205 239 E HN 0.575 nan 8.360 nan 0.000 0.421 240 L N 4.543 125.837 121.223 0.118 0.000 2.499 240 L HA 0.117 4.448 4.340 -0.016 0.000 0.273 240 L C 0.837 177.602 176.870 -0.175 0.000 1.195 240 L CA 0.400 55.254 54.840 0.024 0.000 0.882 240 L CB 0.407 42.509 42.059 0.071 0.000 1.133 240 L HN 0.607 nan 8.230 nan 0.000 0.483 241 M N 6.391 125.733 119.600 -0.430 0.000 2.383 241 M HA 0.370 4.841 4.480 -0.016 0.000 0.337 241 M C -0.824 175.328 176.300 -0.246 0.000 1.422 241 M CA -0.310 54.357 55.300 -1.055 0.000 1.333 241 M CB -0.006 32.163 32.600 -0.718 0.000 1.488 241 M HN 0.466 nan 8.290 nan 0.000 0.454 242 V N 1.317 121.103 119.914 -0.213 0.000 3.147 242 V HA 0.522 4.632 4.120 -0.016 0.000 0.306 242 V C -0.547 175.556 176.094 0.016 0.000 1.209 242 V CA -0.994 61.319 62.300 0.022 0.000 1.023 242 V CB 1.928 33.873 31.823 0.204 0.000 1.059 242 V HN 0.772 nan 8.190 nan 0.000 0.435 243 D N 2.506 122.931 120.400 0.042 0.000 2.697 243 D HA -0.153 4.477 4.640 -0.016 0.000 0.238 243 D C 0.284 176.361 176.300 -0.372 0.000 1.152 243 D CA 1.386 55.408 54.000 0.038 0.000 0.666 243 D CB -0.799 40.019 40.800 0.030 0.000 1.037 243 D HN 1.070 nan 8.370 nan 0.000 0.423 244 N N 0.346 118.779 118.700 -0.444 0.000 2.758 244 N HA 0.050 4.781 4.740 -0.016 0.000 0.293 244 N C -0.041 175.121 175.510 -0.580 0.000 1.273 244 N CA -0.579 51.842 53.050 -1.047 0.000 1.022 244 N CB -0.396 37.691 38.487 -0.667 0.000 1.334 244 N HN 0.472 nan 8.380 nan 0.000 0.519 245 W N -0.443 120.673 121.300 -0.306 0.000 2.761 245 W HA 0.548 5.198 4.660 -0.017 0.000 0.340 245 W C -0.653 175.985 176.519 0.198 0.000 1.072 245 W CA -1.095 56.286 57.345 0.060 0.000 1.215 245 W CB 0.821 30.314 29.460 0.055 0.000 1.420 245 W HN -0.152 nan 8.180 nan 0.000 0.519 246 R N 3.651 124.421 120.500 0.450 0.000 2.312 246 R HA 0.400 4.731 4.340 -0.016 0.000 0.311 246 R C -2.175 174.320 176.300 0.324 0.000 1.004 246 R CA -1.585 54.663 56.100 0.247 0.000 0.902 246 R CB 1.356 31.778 30.300 0.204 0.000 1.073 246 R HN 0.139 nan 8.270 nan 0.000 0.457 247 P HA 0.053 nan 4.420 nan 0.000 0.272 247 P C -0.913 176.435 177.300 0.081 0.000 1.230 247 P CA -0.262 62.986 63.100 0.246 0.000 0.788 247 P CB 0.655 32.451 31.700 0.161 0.000 0.949 248 A N 2.639 125.487 122.820 0.047 0.000 2.520 248 A HA 0.152 4.462 4.320 -0.016 0.000 0.235 248 A C 0.348 177.911 177.584 -0.034 0.000 1.065 248 A CA 0.241 52.257 52.037 -0.035 0.000 0.764 248 A CB -0.366 18.606 19.000 -0.048 0.000 1.002 248 A HN 0.483 nan 8.150 nan 0.000 0.502 249 Q N 0.552 120.321 119.800 -0.052 0.000 2.351 249 Q HA 0.483 4.813 4.340 -0.016 0.000 0.273 249 Q C -2.621 173.352 176.000 -0.045 0.000 1.077 249 Q CA -2.118 53.664 55.803 -0.035 0.000 0.843 249 Q CB 0.460 29.192 28.738 -0.010 0.000 1.367 249 Q HN 0.471 nan 8.270 nan 0.000 0.449 250 P HA -0.040 nan 4.420 nan 0.000 0.265 250 P C 0.524 177.803 177.300 -0.034 0.000 1.193 250 P CA -0.098 62.982 63.100 -0.033 0.000 0.765 250 P CB 0.518 32.206 31.700 -0.021 0.000 0.823 251 L N 3.764 124.956 121.223 -0.052 0.000 2.109 251 L HA -0.028 4.302 4.340 -0.016 0.000 0.207 251 L C 0.585 177.447 176.870 -0.013 0.000 1.086 251 L CA 1.381 56.185 54.840 -0.059 0.000 0.760 251 L CB -0.965 41.041 42.059 -0.089 0.000 0.910 251 L HN 0.398 nan 8.230 nan 0.000 0.437 252 K N 1.197 121.591 120.400 -0.009 0.000 3.244 252 K HA -0.310 4.000 4.320 -0.016 0.000 0.270 252 K C 0.638 177.247 176.600 0.015 0.000 1.016 252 K CA 0.659 56.949 56.287 0.006 0.000 0.754 252 K CB -2.070 30.440 32.500 0.017 0.000 1.326 252 K HN 0.883 nan 8.250 nan 0.000 0.465 253 N N -2.692 116.014 118.700 0.009 0.000 2.509 253 N HA -0.268 4.462 4.740 -0.016 0.000 0.201 253 N C -0.123 175.402 175.510 0.025 0.000 1.341 253 N CA 0.943 54.003 53.050 0.016 0.000 2.622 253 N CB -0.920 37.579 38.487 0.021 0.000 0.861 253 N HN 0.348 nan 8.380 nan 0.000 0.466 254 R N 1.986 122.510 120.500 0.040 0.000 2.767 254 R HA -0.023 4.307 4.340 -0.016 0.000 0.264 254 R C 0.125 176.452 176.300 0.046 0.000 0.987 254 R CA 1.084 57.224 56.100 0.066 0.000 1.114 254 R CB 0.107 30.473 30.300 0.111 0.000 0.976 254 R HN 0.456 nan 8.270 nan 0.000 0.437 255 Q N 1.905 121.747 119.800 0.070 0.000 2.340 255 Q HA 0.354 4.684 4.340 -0.016 0.000 0.268 255 Q C -1.106 174.951 176.000 0.095 0.000 1.031 255 Q CA -0.617 55.219 55.803 0.055 0.000 0.804 255 Q CB 1.359 30.125 28.738 0.047 0.000 1.286 255 Q HN 0.480 nan 8.270 nan 0.000 0.448 256 I N 3.989 124.596 120.570 0.062 0.000 2.342 256 I HA 0.293 4.454 4.170 -0.016 0.000 0.291 256 I C -0.267 175.923 176.117 0.122 0.000 1.010 256 I CA -0.380 60.986 61.300 0.109 0.000 1.308 256 I CB 1.053 39.047 38.000 -0.011 0.000 1.400 256 I HN 0.378 nan 8.210 nan 0.000 0.488 257 K N 5.346 125.848 120.400 0.171 0.000 2.156 257 K HA 0.830 5.140 4.320 -0.016 0.000 0.254 257 K C -0.709 175.959 176.600 0.113 0.000 0.950 257 K CA -0.767 55.581 56.287 0.103 0.000 0.849 257 K CB 2.189 34.724 32.500 0.058 0.000 1.100 257 K HN 0.638 nan 8.250 nan 0.000 0.434 258 A N 0.614 123.404 122.820 -0.051 0.000 2.355 258 A HA 0.337 4.647 4.320 -0.016 0.000 0.324 258 A C 0.449 177.776 177.584 -0.427 0.000 1.117 258 A CA -0.715 51.128 52.037 -0.324 0.000 0.785 258 A CB 1.125 19.765 19.000 -0.599 0.000 1.254 258 A HN 0.756 nan 8.150 nan 0.000 0.453 259 S N 0.308 115.652 115.700 -0.594 0.000 2.605 259 S HA 0.463 4.923 4.470 -0.016 0.000 0.217 259 S C 0.060 174.666 174.600 0.010 0.000 0.958 259 S CA 0.198 58.136 58.200 -0.436 0.000 0.919 259 S CB -0.954 61.703 63.200 -0.905 0.000 0.780 259 S HN 1.338 nan 8.310 nan 0.000 0.507 260 F N 0.000 119.956 119.950 0.009 0.000 2.286 260 F HA 0.000 4.517 4.527 -0.017 0.000 0.279 260 F CA 0.000 57.991 58.000 -0.014 0.000 1.383 260 F CB 0.000 38.898 39.000 -0.170 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574