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 1fr7_1_A DATA FIRST_RESID 5 DATA SEQUENCE WGYGKHNGPE HWHKDFPIAK GERQSPVDID THTAKYDPSL KPLSVSYDQA DATA SEQUENCE TSLRILNNGH AFNVEFDDSQ DKAVLKGGPL DGTYRLIQSH LHMGSLDGQG DATA SEQUENCE SEHTVDKKKY AAELHLVHWN TXKYGDFGKA 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.530 176.519 0.019 0.000 1.175 5 W CA 0.000 57.356 57.345 0.018 0.000 1.226 5 W CB 0.000 29.334 29.460 -0.210 0.000 1.126 6 G N 0.613 109.603 108.800 0.318 0.000 2.694 6 G HA2 0.506 9.473 3.960 8.344 0.000 0.246 6 G HA3 0.506 9.473 3.960 8.344 0.000 0.246 6 G C -2.013 172.889 174.900 0.002 0.000 1.205 6 G CA -0.488 44.613 45.100 0.002 0.000 0.891 6 G HN 0.482 nan 8.290 nan 0.000 0.515 7 Y N 0.895 121.232 120.300 0.060 0.000 2.682 7 Y HA 0.470 10.021 4.550 8.336 0.000 0.251 7 Y C 1.478 177.346 175.900 -0.054 0.000 1.172 7 Y CA -0.193 57.934 58.100 0.046 0.000 1.186 7 Y CB 1.011 39.498 38.460 0.045 0.000 1.216 7 Y HN 0.635 nan 8.280 nan 0.000 0.540 8 G N 0.107 108.925 108.800 0.030 0.000 2.547 8 G HA2 0.138 9.105 3.960 8.344 0.000 0.291 8 G HA3 0.138 9.105 3.960 8.344 0.000 0.291 8 G C 0.793 175.686 174.900 -0.012 0.000 1.211 8 G CA -0.405 44.701 45.100 0.010 0.000 0.950 8 G HN 0.176 nan 8.290 nan 0.000 0.504 9 K N -1.080 119.275 120.400 -0.075 0.000 2.103 9 K HA -0.117 9.209 4.320 8.344 0.000 0.207 9 K C 1.862 178.323 176.600 -0.232 0.000 1.048 9 K CA 1.746 57.913 56.287 -0.200 0.000 0.930 9 K CB -0.199 32.078 32.500 -0.372 0.000 0.716 9 K HN 0.664 nan 8.250 nan 0.000 0.444 10 H N -1.403 117.655 119.070 -0.020 0.000 2.575 10 H HA 0.145 9.707 4.556 8.344 0.000 0.267 10 H C 0.235 175.256 175.328 -0.511 0.000 0.966 10 H CA 0.696 56.613 56.048 -0.220 0.000 1.165 10 H CB 0.320 30.001 29.762 -0.134 0.000 1.433 10 H HN 0.380 nan 8.280 nan 0.000 0.544 11 N N -0.472 118.160 118.700 -0.113 0.000 2.167 11 N HA 0.100 9.847 4.740 8.344 0.000 0.234 11 N C 0.632 176.288 175.510 0.244 0.000 1.312 11 N CA 0.178 53.234 53.050 0.009 0.000 0.861 11 N CB -0.016 38.509 38.487 0.063 0.000 1.217 11 N HN 0.153 nan 8.380 nan 0.000 0.504 12 G N 1.242 110.142 108.800 0.167 0.000 2.588 12 G HA2 0.314 9.281 3.960 8.344 0.000 0.278 12 G HA3 0.314 9.281 3.960 8.344 0.000 0.278 12 G C -1.448 173.132 174.900 -0.534 0.000 1.307 12 G CA -1.151 43.935 45.100 -0.024 0.000 1.016 12 G HN -0.085 nan 8.290 nan 0.000 0.503 13 P HA -0.158 nan 4.420 nan 0.000 0.218 13 P C 1.527 178.358 177.300 -0.781 0.000 1.152 13 P CA 1.250 63.358 63.100 -1.653 0.000 0.857 13 P CB 0.225 31.300 31.700 -1.041 0.000 0.787 14 E N -2.036 117.907 120.200 -0.429 0.000 2.347 14 E HA -0.141 9.216 4.350 8.344 0.000 0.196 14 E C 1.683 178.192 176.600 -0.152 0.000 1.008 14 E CA 0.930 57.168 56.400 -0.269 0.000 0.852 14 E CB -0.665 28.854 29.700 -0.302 0.000 0.783 14 E HN 0.554 nan 8.360 nan 0.000 0.505 15 H N -1.937 117.121 119.070 -0.020 0.000 2.582 15 H HA 0.011 9.573 4.556 8.342 0.000 0.269 15 H C 1.362 176.820 175.328 0.215 0.000 0.962 15 H CA 0.048 56.160 56.048 0.107 0.000 1.230 15 H CB 0.123 29.955 29.762 0.117 0.000 1.445 15 H HN 0.197 nan 8.280 nan 0.000 0.528 16 W N 2.005 123.416 121.300 0.185 0.000 2.325 16 W HA -0.197 9.461 4.660 8.330 0.000 0.299 16 W C 2.515 179.130 176.519 0.160 0.000 1.215 16 W CA 1.553 58.992 57.345 0.157 0.000 1.244 16 W CB -1.410 28.068 29.460 0.031 0.000 1.140 16 W HN 0.581 nan 8.180 nan 0.000 0.523 17 H N -0.685 118.566 119.070 0.301 0.000 2.457 17 H HA -0.078 9.483 4.556 8.342 0.000 0.297 17 H C 1.881 177.282 175.328 0.123 0.000 1.092 17 H CA 2.010 58.169 56.048 0.185 0.000 1.309 17 H CB -0.676 29.145 29.762 0.099 0.000 1.382 17 H HN 0.061 nan 8.280 nan 0.000 0.535 18 K N -0.117 119.956 120.400 -0.546 0.000 2.057 18 K HA -0.116 9.211 4.320 8.344 0.000 0.207 18 K C 1.183 177.660 176.600 -0.204 0.000 1.049 18 K CA 1.559 57.618 56.287 -0.380 0.000 0.931 18 K CB 0.121 32.433 32.500 -0.313 0.000 0.714 18 K HN 0.355 nan 8.250 nan 0.000 0.440 19 D N -1.080 119.193 120.400 -0.211 0.000 2.327 19 D HA 0.048 9.695 4.640 8.344 0.000 0.205 19 D C -0.405 175.407 176.300 -0.812 0.000 0.989 19 D CA 0.628 54.324 54.000 -0.507 0.000 0.873 19 D CB 0.463 40.887 40.800 -0.627 0.000 0.955 19 D HN 0.004 nan 8.370 nan 0.000 0.515 20 F N 0.588 120.524 119.950 -0.023 0.000 2.660 20 F HA 0.287 9.829 4.527 8.358 0.000 0.352 20 F C -1.661 174.162 175.800 0.039 0.000 1.257 20 F CA -1.930 56.056 58.000 -0.022 0.000 1.200 20 F CB 1.769 40.717 39.000 -0.088 0.000 1.473 20 F HN -0.219 nan 8.300 nan 0.000 0.561 21 P HA -0.226 nan 4.420 nan 0.000 0.220 21 P C 1.863 179.250 177.300 0.146 0.000 1.144 21 P CA 1.156 64.341 63.100 0.141 0.000 0.800 21 P CB 0.576 32.323 31.700 0.079 0.000 0.772 22 I N 0.109 120.763 120.570 0.141 0.000 2.850 22 I HA -0.108 9.068 4.170 8.344 0.000 0.266 22 I C 2.104 178.294 176.117 0.122 0.000 1.257 22 I CA 0.343 61.710 61.300 0.111 0.000 1.465 22 I CB -1.009 37.046 38.000 0.092 0.000 1.091 22 I HN -0.145 nan 8.210 nan 0.000 0.467 23 A N -0.229 122.694 122.820 0.172 0.000 2.076 23 A HA -0.209 9.117 4.320 8.344 0.000 0.220 23 A C 2.076 179.730 177.584 0.118 0.000 1.160 23 A CA 1.477 53.623 52.037 0.182 0.000 0.653 23 A CB -0.499 18.674 19.000 0.288 0.000 0.801 23 A HN 0.485 nan 8.150 nan 0.000 0.455 24 K N -0.096 120.361 120.400 0.096 0.000 2.576 24 K HA 0.235 9.561 4.320 8.344 0.000 0.209 24 K C 0.880 177.505 176.600 0.042 0.000 1.049 24 K CA 0.048 56.359 56.287 0.039 0.000 1.140 24 K CB 0.475 32.979 32.500 0.007 0.000 0.871 24 K HN 0.409 nan 8.250 nan 0.000 0.479 25 G N 0.702 109.538 108.800 0.060 0.000 2.611 25 G HA2 -0.036 8.931 3.960 8.344 0.000 0.273 25 G HA3 -0.036 8.931 3.960 8.344 0.000 0.273 25 G C 0.564 175.495 174.900 0.051 0.000 1.305 25 G CA -0.337 44.797 45.100 0.056 0.000 1.010 25 G HN 0.105 nan 8.290 nan 0.000 0.509 26 E N -0.527 119.705 120.200 0.054 0.000 2.299 26 E HA -0.032 9.324 4.350 8.344 0.000 0.193 26 E C 1.325 177.970 176.600 0.076 0.000 0.998 26 E CA 0.444 56.876 56.400 0.054 0.000 0.851 26 E CB 0.231 29.959 29.700 0.047 0.000 0.795 26 E HN 0.643 nan 8.360 nan 0.000 0.492 27 R N 0.723 121.281 120.500 0.097 0.000 2.738 27 R HA 0.284 9.630 4.340 8.344 0.000 0.280 27 R C -0.158 176.245 176.300 0.171 0.000 1.456 27 R CA -0.419 55.767 56.100 0.143 0.000 1.612 27 R CB 0.449 30.838 30.300 0.148 0.000 1.286 27 R HN -0.241 nan 8.270 nan 0.000 0.660 28 Q N 0.904 120.791 119.800 0.144 0.000 2.227 28 Q HA 0.430 9.776 4.340 8.344 0.000 0.245 28 Q C -0.466 175.633 176.000 0.165 0.000 0.926 28 Q CA -0.283 55.606 55.803 0.144 0.000 0.895 28 Q CB 2.211 31.007 28.738 0.097 0.000 1.230 28 Q HN 0.424 nan 8.270 nan 0.000 0.450 29 S N 1.894 117.688 115.700 0.156 0.000 2.599 29 S HA 0.666 10.142 4.470 8.344 0.000 0.294 29 S C -2.374 172.205 174.600 -0.035 0.000 1.094 29 S CA -1.139 57.094 58.200 0.055 0.000 0.931 29 S CB 2.077 65.314 63.200 0.061 0.000 1.093 29 S HN 0.439 nan 8.310 nan 0.000 0.488 30 P HA 0.508 nan 4.420 nan 0.000 0.293 30 P C -0.928 176.190 177.300 -0.305 0.000 1.304 30 P CA -0.442 62.307 63.100 -0.585 0.000 0.767 30 P CB 0.515 31.673 31.700 -0.904 0.000 1.247 31 V N -4.471 115.258 119.914 -0.309 0.000 3.130 31 V HA 0.576 9.702 4.120 8.344 0.000 0.310 31 V C -0.956 175.056 176.094 -0.137 0.000 1.158 31 V CA -1.107 61.061 62.300 -0.219 0.000 1.029 31 V CB 1.520 33.110 31.823 -0.388 0.000 1.057 31 V HN 0.444 nan 8.190 nan 0.000 0.436 32 D N 0.835 121.152 120.400 -0.137 0.000 2.264 32 D HA 0.468 10.115 4.640 8.344 0.000 0.250 32 D C -0.406 175.788 176.300 -0.177 0.000 1.113 32 D CA -0.202 53.729 54.000 -0.115 0.000 0.871 32 D CB 1.062 41.802 40.800 -0.100 0.000 1.167 32 D HN 0.638 nan 8.370 nan 0.000 0.447 33 I N 3.446 123.886 120.570 -0.217 0.000 2.281 33 I HA 0.124 9.300 4.170 8.344 0.000 0.293 33 I C -0.038 175.878 176.117 -0.336 0.000 1.085 33 I CA -0.412 60.661 61.300 -0.379 0.000 1.257 33 I CB 0.714 38.303 38.000 -0.686 0.000 1.430 33 I HN 0.401 nan 8.210 nan 0.000 0.489 34 D N 4.213 124.479 120.400 -0.223 0.000 2.352 34 D HA 0.031 9.677 4.640 8.344 0.000 0.245 34 D C 1.586 177.833 176.300 -0.089 0.000 1.224 34 D CA -0.123 53.805 54.000 -0.120 0.000 0.879 34 D CB 0.966 41.728 40.800 -0.063 0.000 1.057 34 D HN 0.627 nan 8.370 nan 0.000 0.491 35 T N 0.901 115.428 114.554 -0.044 0.000 2.977 35 T HA -0.235 9.121 4.350 8.344 0.000 0.271 35 T C 1.700 176.473 174.700 0.122 0.000 1.105 35 T CA 1.031 63.173 62.100 0.070 0.000 1.116 35 T CB -0.309 68.664 68.868 0.175 0.000 0.878 35 T HN 0.489 nan 8.240 nan 0.000 0.509 36 H N 1.681 120.752 119.070 0.002 0.000 2.502 36 H HA 0.091 9.653 4.556 8.343 0.000 0.283 36 H C 2.159 177.488 175.328 0.002 0.000 1.015 36 H CA 1.688 57.741 56.048 0.007 0.000 1.298 36 H CB -0.058 29.702 29.762 -0.004 0.000 1.411 36 H HN 0.610 nan 8.280 nan 0.000 0.556 37 T N -3.427 111.084 114.554 -0.072 0.000 2.969 37 T HA 0.440 9.797 4.350 8.344 0.000 0.250 37 T C 1.089 175.751 174.700 -0.065 0.000 1.021 37 T CA 0.094 62.121 62.100 -0.121 0.000 1.003 37 T CB -0.382 68.437 68.868 -0.082 0.000 1.040 37 T HN 0.363 nan 8.240 nan 0.000 0.492 38 A N 1.573 124.372 122.820 -0.034 0.000 2.531 38 A HA 0.489 9.815 4.320 8.344 0.000 0.236 38 A C 0.168 177.765 177.584 0.023 0.000 1.062 38 A CA -0.010 52.032 52.037 0.009 0.000 0.760 38 A CB -0.018 19.007 19.000 0.042 0.000 0.995 38 A HN 0.559 nan 8.150 nan 0.000 0.501 39 K N 1.156 121.572 120.400 0.027 0.000 2.378 39 K HA 0.413 9.740 4.320 8.344 0.000 0.252 39 K C -1.079 175.523 176.600 0.003 0.000 0.931 39 K CA -0.683 55.612 56.287 0.012 0.000 0.794 39 K CB 1.078 33.575 32.500 -0.006 0.000 1.181 39 K HN 0.673 nan 8.250 nan 0.000 0.425 40 Y N 2.789 123.013 120.300 -0.125 0.000 2.610 40 Y HA 0.104 9.660 4.550 8.343 0.000 0.332 40 Y C -0.566 175.275 175.900 -0.099 0.000 1.201 40 Y CA 0.269 58.268 58.100 -0.169 0.000 1.465 40 Y CB 0.718 39.079 38.460 -0.165 0.000 1.283 40 Y HN 0.546 nan 8.280 nan 0.000 0.563 41 D N 8.624 128.538 120.400 -0.809 0.000 2.454 41 D HA 0.275 9.922 4.640 8.344 0.000 0.247 41 D C -2.068 173.711 176.300 -0.869 0.000 1.129 41 D CA -2.372 51.235 54.000 -0.656 0.000 0.877 41 D CB 1.652 42.280 40.800 -0.287 0.000 1.082 41 D HN 0.385 nan 8.370 nan 0.000 0.537 42 P HA -0.105 nan 4.420 nan 0.000 0.226 42 P C 1.097 178.280 177.300 -0.196 0.000 1.153 42 P CA 0.574 63.405 63.100 -0.447 0.000 0.777 42 P CB 0.175 31.770 31.700 -0.175 0.000 0.794 43 S N -1.122 114.471 115.700 -0.178 0.000 2.561 43 S HA 0.005 9.482 4.470 8.344 0.000 0.225 43 S C 0.910 175.472 174.600 -0.063 0.000 0.977 43 S CA -0.121 58.025 58.200 -0.090 0.000 0.926 43 S CB -1.184 61.973 63.200 -0.072 0.000 0.769 43 S HN 0.048 nan 8.310 nan 0.000 0.533 44 L N 2.566 123.739 121.223 -0.084 0.000 2.410 44 L HA 0.288 9.635 4.340 8.344 0.000 0.273 44 L C 0.405 177.282 176.870 0.012 0.000 1.152 44 L CA -0.438 54.393 54.840 -0.015 0.000 0.855 44 L CB 0.517 42.576 42.059 -0.000 0.000 1.129 44 L HN 0.111 nan 8.230 nan 0.000 0.463 45 K N 3.391 123.808 120.400 0.029 0.000 2.090 45 K HA 0.436 9.762 4.320 8.344 0.000 0.250 45 K C -2.296 174.334 176.600 0.051 0.000 1.004 45 K CA -2.167 54.136 56.287 0.026 0.000 0.919 45 K CB 0.026 32.532 32.500 0.009 0.000 1.045 45 K HN 0.198 nan 8.250 nan 0.000 0.471 46 P HA 0.030 nan 4.420 nan 0.000 0.266 46 P C -0.095 177.222 177.300 0.029 0.000 1.195 46 P CA -0.074 63.053 63.100 0.045 0.000 0.768 46 P CB 0.424 32.135 31.700 0.018 0.000 0.838 47 L N 2.441 123.697 121.223 0.055 0.000 2.380 47 L HA 0.216 9.563 4.340 8.344 0.000 0.273 47 L C 0.408 177.227 176.870 -0.084 0.000 1.138 47 L CA 0.319 55.137 54.840 -0.037 0.000 0.832 47 L CB 0.730 42.768 42.059 -0.035 0.000 1.124 47 L HN 0.378 nan 8.230 nan 0.000 0.454 48 S N 3.950 119.568 115.700 -0.137 0.000 2.640 48 S HA 0.470 9.947 4.470 8.344 0.000 0.320 48 S C -0.805 173.658 174.600 -0.229 0.000 1.097 48 S CA -0.612 57.499 58.200 -0.147 0.000 1.092 48 S CB 1.039 64.174 63.200 -0.109 0.000 0.988 48 S HN 0.331 nan 8.310 nan 0.000 0.470 49 V N 5.168 124.910 119.914 -0.286 0.000 2.293 49 V HA 0.407 9.534 4.120 8.344 0.000 0.275 49 V C 0.008 175.832 176.094 -0.450 0.000 1.021 49 V CA -0.604 61.395 62.300 -0.502 0.000 0.815 49 V CB 1.074 32.514 31.823 -0.638 0.000 1.025 49 V HN 0.862 nan 8.190 nan 0.000 0.448 50 S N 5.018 120.532 115.700 -0.311 0.000 2.543 50 S HA 0.433 9.910 4.470 8.344 0.000 0.299 50 S C -0.114 174.544 174.600 0.097 0.000 1.125 50 S CA -0.329 57.807 58.200 -0.107 0.000 1.098 50 S CB -0.017 63.157 63.200 -0.043 0.000 1.063 50 S HN 0.649 nan 8.310 nan 0.000 0.493 51 Y N 1.351 121.633 120.300 -0.031 0.000 2.612 51 Y HA 0.132 9.682 4.550 8.335 0.000 0.250 51 Y C 1.708 177.601 175.900 -0.012 0.000 1.175 51 Y CA -1.561 56.521 58.100 -0.030 0.000 1.205 51 Y CB -0.277 38.162 38.460 -0.034 0.000 1.201 51 Y HN 0.589 nan 8.280 nan 0.000 0.532 52 D N -0.603 119.876 120.400 0.132 0.000 2.263 52 D HA -0.170 9.477 4.640 8.344 0.000 0.208 52 D C 0.850 177.192 176.300 0.070 0.000 0.971 52 D CA 0.991 55.039 54.000 0.080 0.000 0.867 52 D CB 0.125 40.951 40.800 0.045 0.000 0.929 52 D HN 0.352 nan 8.370 nan 0.000 0.492 53 Q N 0.077 119.921 119.800 0.074 0.000 2.159 53 Q HA 0.327 9.674 4.340 8.344 0.000 0.217 53 Q C 0.145 176.185 176.000 0.066 0.000 0.818 53 Q CA -0.334 55.505 55.803 0.060 0.000 1.008 53 Q CB 1.431 30.198 28.738 0.047 0.000 1.148 53 Q HN 0.241 nan 8.270 nan 0.000 0.491 54 A N 1.147 124.007 122.820 0.067 0.000 2.561 54 A HA 0.179 9.505 4.320 8.344 0.000 0.234 54 A C 0.077 177.734 177.584 0.120 0.000 1.055 54 A CA 0.776 52.834 52.037 0.036 0.000 0.756 54 A CB 0.270 19.228 19.000 -0.070 0.000 0.986 54 A HN 0.097 nan 8.150 nan 0.000 0.505 55 T N 2.177 116.845 114.554 0.190 0.000 3.008 55 T HA 0.423 9.779 4.350 8.344 0.000 0.328 55 T C 0.031 174.934 174.700 0.338 0.000 1.020 55 T CA 0.011 62.244 62.100 0.222 0.000 1.043 55 T CB 0.592 69.543 68.868 0.138 0.000 1.010 55 T HN 1.036 nan 8.240 nan 0.000 0.466 56 S N 3.092 119.004 115.700 0.352 0.000 2.592 56 S HA 0.539 10.016 4.470 8.344 0.000 0.271 56 S C 0.910 175.525 174.600 0.026 0.000 1.326 56 S CA -0.758 57.495 58.200 0.087 0.000 1.024 56 S CB 0.835 64.076 63.200 0.068 0.000 0.921 56 S HN 0.572 nan 8.310 nan 0.000 0.527 57 L N 0.694 121.859 121.223 -0.097 0.000 2.515 57 L HA 0.411 9.758 4.340 8.344 0.000 0.202 57 L C 1.076 177.928 176.870 -0.030 0.000 1.056 57 L CA -0.058 54.759 54.840 -0.038 0.000 0.847 57 L CB -0.007 42.025 42.059 -0.044 0.000 1.131 57 L HN 0.879 nan 8.230 nan 0.000 0.484 58 R N 0.650 121.085 120.500 -0.109 0.000 2.728 58 R HA 0.531 9.877 4.340 8.344 0.000 0.274 58 R C -1.468 174.705 176.300 -0.212 0.000 1.030 58 R CA -0.814 55.245 56.100 -0.069 0.000 0.876 58 R CB 1.440 31.699 30.300 -0.068 0.000 1.259 58 R HN 0.044 nan 8.270 nan 0.000 0.468 59 I N -0.294 120.170 120.570 -0.177 0.000 2.493 59 I HA 0.697 9.874 4.170 8.344 0.000 0.298 59 I C -1.269 174.699 176.117 -0.249 0.000 0.998 59 I CA -1.351 59.742 61.300 -0.345 0.000 1.137 59 I CB 1.662 39.501 38.000 -0.269 0.000 1.310 59 I HN 0.430 nan 8.210 nan 0.000 0.445 60 L N 3.913 124.931 121.223 -0.342 0.000 2.415 60 L HA 0.547 9.894 4.340 8.344 0.000 0.256 60 L C -0.650 176.110 176.870 -0.184 0.000 1.010 60 L CA -0.608 54.108 54.840 -0.207 0.000 0.826 60 L CB 1.483 43.433 42.059 -0.182 0.000 1.405 60 L HN 0.618 nan 8.230 nan 0.000 0.410 61 N N 1.151 119.796 118.700 -0.092 0.000 2.524 61 N HA 0.227 9.973 4.740 8.344 0.000 0.261 61 N C -0.535 174.936 175.510 -0.065 0.000 0.998 61 N CA -0.404 52.616 53.050 -0.050 0.000 0.915 61 N CB 0.908 39.386 38.487 -0.014 0.000 1.187 61 N HN 0.733 nan 8.380 nan 0.000 0.507 62 N N 2.865 121.524 118.700 -0.068 0.000 2.268 62 N HA 0.163 9.909 4.740 8.344 0.000 0.204 62 N C 1.016 176.381 175.510 -0.241 0.000 1.124 62 N CA 0.368 53.361 53.050 -0.095 0.000 0.838 62 N CB -0.012 38.464 38.487 -0.019 0.000 0.994 62 N HN 0.670 nan 8.380 nan 0.000 0.489 63 G N -0.314 108.378 108.800 -0.180 0.000 2.179 63 G HA2 -0.341 8.625 3.960 8.344 0.000 0.260 63 G HA3 -0.341 8.625 3.960 8.344 0.000 0.260 63 G C 0.573 175.336 174.900 -0.227 0.000 0.977 63 G CA 0.727 45.687 45.100 -0.234 0.000 0.641 63 G HN 0.625 nan 8.290 nan 0.000 0.533 64 H N -0.359 118.794 119.070 0.138 0.000 2.800 64 H HA 0.658 10.220 4.556 8.342 0.000 0.257 64 H C 1.043 176.571 175.328 0.334 0.000 0.967 64 H CA 0.836 57.039 56.048 0.259 0.000 1.192 64 H CB 1.042 30.878 29.762 0.125 0.000 1.441 64 H HN 1.082 nan 8.280 nan 0.000 0.461 65 A N 0.364 123.338 122.820 0.256 0.000 2.549 65 A HA 0.298 9.625 4.320 8.344 0.000 0.291 65 A C -1.751 175.896 177.584 0.105 0.000 1.034 65 A CA -0.909 51.220 52.037 0.152 0.000 0.655 65 A CB -0.056 18.990 19.000 0.076 0.000 1.299 65 A HN 0.170 nan 8.150 nan 0.000 0.427 66 F N 2.383 122.335 119.950 0.003 0.000 2.572 66 F HA 0.454 9.974 4.527 8.323 0.000 0.370 66 F C 0.182 175.972 175.800 -0.017 0.000 1.103 66 F CA 0.665 58.670 58.000 0.008 0.000 1.286 66 F CB 0.381 39.428 39.000 0.079 0.000 1.105 66 F HN 0.565 nan 8.300 nan 0.000 0.583 67 N N 4.063 122.164 118.700 -0.999 0.000 2.262 67 N HA 0.575 10.322 4.740 8.344 0.000 0.295 67 N C -1.822 173.069 175.510 -1.032 0.000 1.161 67 N CA -0.586 52.002 53.050 -0.770 0.000 0.767 67 N CB 2.553 40.831 38.487 -0.349 0.000 1.499 67 N HN 0.382 nan 8.380 nan 0.000 0.476 68 V N 1.147 120.612 119.914 -0.748 0.000 2.638 68 V HA 0.357 9.483 4.120 8.344 0.000 0.306 68 V C -0.471 175.229 176.094 -0.656 0.000 1.052 68 V CA -0.723 61.081 62.300 -0.826 0.000 0.885 68 V CB 2.137 33.288 31.823 -1.119 0.000 0.999 68 V HN 0.577 nan 8.190 nan 0.000 0.424 69 E N 3.273 123.112 120.200 -0.600 0.000 2.179 69 E HA 0.637 9.994 4.350 8.344 0.000 0.275 69 E C -1.546 174.748 176.600 -0.509 0.000 0.945 69 E CA -0.375 55.785 56.400 -0.400 0.000 0.792 69 E CB 2.061 31.622 29.700 -0.232 0.000 1.125 69 E HN 0.522 nan 8.360 nan 0.000 0.397 70 F N 0.767 120.677 119.950 -0.066 0.000 2.523 70 F HA 0.170 9.690 4.527 8.322 0.000 0.329 70 F C 0.525 176.330 175.800 0.008 0.000 1.061 70 F CA -1.049 56.937 58.000 -0.023 0.000 0.967 70 F CB 1.089 40.065 39.000 -0.041 0.000 1.218 70 F HN 0.291 nan 8.300 nan 0.000 0.480 71 D N 1.886 122.424 120.400 0.229 0.000 2.342 71 D HA 0.031 9.677 4.640 8.344 0.000 0.260 71 D C -0.064 176.339 176.300 0.171 0.000 1.278 71 D CA -0.014 54.079 54.000 0.156 0.000 0.910 71 D CB 0.355 41.228 40.800 0.123 0.000 1.079 71 D HN 0.561 nan 8.370 nan 0.000 0.496 72 D N 1.119 121.636 120.400 0.195 0.000 2.559 72 D HA -0.056 9.591 4.640 8.344 0.000 0.234 72 D C 0.825 177.281 176.300 0.259 0.000 1.226 72 D CA -0.223 53.923 54.000 0.243 0.000 0.830 72 D CB -0.330 40.732 40.800 0.436 0.000 1.028 72 D HN 0.199 nan 8.370 nan 0.000 0.492 73 S N -1.032 114.773 115.700 0.175 0.000 2.561 73 S HA 0.028 9.504 4.470 8.344 0.000 0.225 73 S C 0.689 175.362 174.600 0.121 0.000 0.977 73 S CA 0.136 58.427 58.200 0.152 0.000 0.926 73 S CB -0.059 63.204 63.200 0.105 0.000 0.769 73 S HN 0.335 nan 8.310 nan 0.000 0.533 74 Q N -0.499 119.356 119.800 0.093 0.000 2.648 74 Q HA 0.330 9.676 4.340 8.344 0.000 0.300 74 Q C -1.795 174.211 176.000 0.010 0.000 0.954 74 Q CA -0.913 54.919 55.803 0.048 0.000 0.757 74 Q CB 0.843 29.606 28.738 0.042 0.000 1.482 74 Q HN -0.020 nan 8.270 nan 0.000 0.437 75 D N 1.348 121.738 120.400 -0.017 0.000 2.982 75 D HA 0.047 9.694 4.640 8.344 0.000 0.238 75 D C 0.336 176.631 176.300 -0.008 0.000 1.168 75 D CA 0.386 54.361 54.000 -0.041 0.000 0.947 75 D CB 0.270 41.037 40.800 -0.055 0.000 1.147 75 D HN 0.326 nan 8.370 nan 0.000 0.450 76 K N 0.128 120.534 120.400 0.011 0.000 2.031 76 K HA 0.053 9.380 4.320 8.344 0.000 0.205 76 K C 0.891 177.517 176.600 0.043 0.000 1.049 76 K CA 0.636 56.941 56.287 0.030 0.000 0.939 76 K CB 0.368 32.895 32.500 0.044 0.000 0.717 76 K HN 0.072 nan 8.250 nan 0.000 0.438 77 A N 1.886 124.727 122.820 0.037 0.000 2.340 77 A HA 0.498 9.824 4.320 8.344 0.000 0.297 77 A C -0.532 177.141 177.584 0.147 0.000 1.195 77 A CA -0.749 51.356 52.037 0.113 0.000 0.769 77 A CB 1.026 19.993 19.000 -0.054 0.000 1.163 77 A HN 0.064 nan 8.150 nan 0.000 0.472 78 V N 0.528 120.540 119.914 0.163 0.000 3.040 78 V HA 0.911 10.037 4.120 8.344 0.000 0.312 78 V C -1.170 174.925 176.094 0.001 0.000 1.115 78 V CA -1.028 61.326 62.300 0.090 0.000 0.998 78 V CB 1.759 33.573 31.823 -0.016 0.000 1.042 78 V HN 0.989 nan 8.190 nan 0.000 0.433 79 L N 2.555 123.713 121.223 -0.108 0.000 2.341 79 L HA 0.815 10.161 4.340 8.344 0.000 0.278 79 L C -0.292 176.475 176.870 -0.172 0.000 1.005 79 L CA 0.039 54.704 54.840 -0.292 0.000 0.818 79 L CB 1.282 42.933 42.059 -0.680 0.000 1.259 79 L HN 0.955 nan 8.230 nan 0.000 0.418 80 K N 2.980 123.277 120.400 -0.171 0.000 2.469 80 K HA 0.828 10.155 4.320 8.344 0.000 0.268 80 K C -0.351 176.176 176.600 -0.122 0.000 1.027 80 K CA -0.611 55.616 56.287 -0.100 0.000 0.893 80 K CB 1.809 34.269 32.500 -0.067 0.000 1.460 80 K HN 0.883 nan 8.250 nan 0.000 0.449 81 G N -0.026 108.728 108.800 -0.077 0.000 2.645 81 G HA2 0.043 9.009 3.960 8.344 0.000 0.239 81 G HA3 0.043 9.009 3.960 8.344 0.000 0.239 81 G C 0.471 175.323 174.900 -0.081 0.000 1.331 81 G CA 0.152 45.214 45.100 -0.063 0.000 0.890 81 G HN 1.300 nan 8.290 nan 0.000 0.572 82 G N -0.930 107.856 108.800 -0.022 0.000 2.591 82 G HA2 -0.060 8.907 3.960 8.344 0.000 0.298 82 G HA3 -0.060 8.907 3.960 8.344 0.000 0.298 82 G C -0.365 174.549 174.900 0.024 0.000 1.195 82 G CA 1.719 46.842 45.100 0.038 0.000 0.989 82 G HN 1.591 nan 8.290 nan 0.000 0.551 83 P HA 0.261 nan 4.420 nan 0.000 0.255 83 P C 0.810 178.082 177.300 -0.046 0.000 1.248 83 P CA 0.203 63.299 63.100 -0.007 0.000 0.807 83 P CB 0.051 31.758 31.700 0.011 0.000 1.150 84 L N 0.518 121.684 121.223 -0.096 0.000 2.397 84 L HA 0.261 9.608 4.340 8.344 0.000 0.271 84 L C 0.164 177.056 176.870 0.038 0.000 1.148 84 L CA 0.038 54.839 54.840 -0.065 0.000 0.825 84 L CB -0.004 41.950 42.059 -0.176 0.000 1.117 84 L HN -0.235 nan 8.230 nan 0.000 0.456 85 D N 1.957 122.429 120.400 0.120 0.000 2.414 85 D HA 0.585 10.231 4.640 8.344 0.000 0.232 85 D C 0.301 176.657 176.300 0.093 0.000 1.070 85 D CA 0.721 54.768 54.000 0.079 0.000 0.839 85 D CB 1.467 42.300 40.800 0.055 0.000 1.079 85 D HN 0.758 nan 8.370 nan 0.000 0.521 86 G N 1.966 110.784 108.800 0.030 0.000 2.582 86 G HA2 -0.127 8.840 3.960 8.344 0.000 0.222 86 G HA3 -0.127 8.840 3.960 8.344 0.000 0.222 86 G C -0.531 174.360 174.900 -0.016 0.000 1.311 86 G CA -0.767 44.306 45.100 -0.044 0.000 0.915 86 G HN 0.444 nan 8.290 nan 0.000 0.528 87 T N 0.738 115.207 114.554 -0.141 0.000 2.794 87 T HA 0.620 9.977 4.350 8.344 0.000 0.280 87 T C -1.097 173.444 174.700 -0.265 0.000 0.987 87 T CA 0.030 62.058 62.100 -0.120 0.000 0.993 87 T CB 1.237 70.017 68.868 -0.146 0.000 0.939 87 T HN 0.498 nan 8.240 nan 0.000 0.449 88 Y N 1.699 121.887 120.300 -0.188 0.000 2.328 88 Y HA 0.469 10.028 4.550 8.348 0.000 0.336 88 Y C 0.604 176.383 175.900 -0.202 0.000 0.960 88 Y CA -1.035 56.950 58.100 -0.191 0.000 1.134 88 Y CB 1.275 39.654 38.460 -0.135 0.000 1.166 88 Y HN 0.413 nan 8.280 nan 0.000 0.464 89 R N 3.238 123.536 120.500 -0.337 0.000 2.297 89 R HA 0.396 9.742 4.340 8.344 0.000 0.308 89 R C -0.931 175.284 176.300 -0.143 0.000 1.029 89 R CA -0.953 54.928 56.100 -0.366 0.000 0.929 89 R CB 0.644 30.441 30.300 -0.838 0.000 1.046 89 R HN 0.705 nan 8.270 nan 0.000 0.461 90 L N 5.699 126.917 121.223 -0.008 0.000 2.462 90 L HA 0.122 9.469 4.340 8.344 0.000 0.272 90 L C 0.352 177.184 176.870 -0.064 0.000 1.166 90 L CA 0.872 55.578 54.840 -0.223 0.000 0.880 90 L CB 0.784 42.569 42.059 -0.456 0.000 1.142 90 L HN 0.872 nan 8.230 nan 0.000 0.473 91 I N 2.295 122.888 120.570 0.039 0.000 4.338 91 I HA 0.219 9.396 4.170 8.344 0.000 0.315 91 I C -0.271 175.978 176.117 0.219 0.000 1.262 91 I CA 0.017 61.440 61.300 0.205 0.000 1.298 91 I CB 0.344 38.512 38.000 0.279 0.000 1.257 91 I HN 0.875 nan 8.210 nan 0.000 0.444 92 Q N -0.076 119.830 119.800 0.177 0.000 2.630 92 Q HA 0.546 9.892 4.340 8.344 0.000 0.295 92 Q C -1.220 174.890 176.000 0.185 0.000 0.944 92 Q CA -0.693 55.230 55.803 0.199 0.000 0.766 92 Q CB 1.708 30.457 28.738 0.019 0.000 1.471 92 Q HN -0.021 nan 8.270 nan 0.000 0.416 93 S N 0.264 116.042 115.700 0.130 0.000 2.540 93 S HA 0.718 10.194 4.470 8.344 0.000 0.275 93 S C -1.754 172.817 174.600 -0.049 0.000 1.123 93 S CA -0.495 57.723 58.200 0.031 0.000 0.907 93 S CB 0.905 64.213 63.200 0.180 0.000 1.081 93 S HN 0.794 nan 8.310 nan 0.000 0.476 94 H N 2.121 121.219 119.070 0.047 0.000 2.980 94 H HA 0.693 10.414 4.556 8.607 0.000 0.367 94 H C -1.759 173.562 175.328 -0.012 0.000 1.206 94 H CA -0.978 55.054 56.048 -0.026 0.000 1.126 94 H CB 1.243 30.982 29.762 -0.038 0.000 1.838 94 H HN 0.493 nan 8.280 nan 0.000 0.552 95 L N 2.155 123.434 121.223 0.093 0.000 2.333 95 L HA 0.311 9.658 4.340 8.344 0.000 0.280 95 L C -0.848 175.929 176.870 -0.155 0.000 1.004 95 L CA -0.367 54.445 54.840 -0.047 0.000 0.820 95 L CB 1.080 43.075 42.059 -0.106 0.000 1.247 95 L HN 0.618 nan 8.230 nan 0.000 0.416 96 H N 5.706 124.814 119.070 0.063 0.000 2.552 96 H HA 0.450 9.911 4.556 8.175 0.000 0.311 96 H C -0.753 174.623 175.328 0.080 0.000 1.071 96 H CA -0.442 55.682 56.048 0.127 0.000 1.307 96 H CB 1.780 31.641 29.762 0.165 0.000 1.416 96 H HN 0.588 nan 8.280 nan 0.000 0.464 97 M N 2.212 121.922 119.600 0.183 0.000 2.465 97 M HA 0.485 9.971 4.480 8.344 0.000 0.316 97 M C -0.186 176.244 176.300 0.217 0.000 1.121 97 M CA -0.471 54.905 55.300 0.127 0.000 0.934 97 M CB 1.854 34.486 32.600 0.053 0.000 1.692 97 M HN 0.558 nan 8.290 nan 0.000 0.444 98 G N 0.773 109.666 108.800 0.155 0.000 2.522 98 G HA2 0.479 9.445 3.960 8.344 0.000 0.304 98 G HA3 0.479 9.445 3.960 8.344 0.000 0.304 98 G C 0.168 175.171 174.900 0.171 0.000 1.210 98 G CA -0.125 45.102 45.100 0.211 0.000 0.960 98 G HN 0.935 nan 8.290 nan 0.000 0.497 99 S N -1.278 114.537 115.700 0.192 0.000 2.517 99 S HA 0.327 9.804 4.470 8.344 0.000 0.214 99 S C 0.537 175.196 174.600 0.099 0.000 0.991 99 S CA -0.122 58.158 58.200 0.134 0.000 0.906 99 S CB -0.205 63.082 63.200 0.144 0.000 0.789 99 S HN 0.314 nan 8.310 nan 0.000 0.513 100 L N 1.015 122.295 121.223 0.095 0.000 2.409 100 L HA 0.508 9.854 4.340 8.344 0.000 0.262 100 L C -0.106 176.786 176.870 0.036 0.000 0.992 100 L CA -0.899 53.977 54.840 0.060 0.000 0.817 100 L CB 1.757 43.851 42.059 0.059 0.000 1.350 100 L HN -0.184 nan 8.230 nan 0.000 0.411 101 D N 1.686 122.099 120.400 0.021 0.000 2.228 101 D HA -0.125 9.522 4.640 8.344 0.000 0.203 101 D C 1.804 178.087 176.300 -0.028 0.000 0.988 101 D CA 1.581 55.585 54.000 0.006 0.000 0.864 101 D CB 0.090 40.894 40.800 0.006 0.000 0.928 101 D HN 0.825 nan 8.370 nan 0.000 0.469 102 G N -0.320 108.458 108.800 -0.036 0.000 2.848 102 G HA2 -0.041 8.925 3.960 8.344 0.000 0.208 102 G HA3 -0.041 8.925 3.960 8.344 0.000 0.208 102 G C 0.416 175.244 174.900 -0.120 0.000 1.152 102 G CA 0.079 45.133 45.100 -0.078 0.000 0.789 102 G HN 0.382 nan 8.290 nan 0.000 0.531 103 Q N -3.352 116.380 119.800 -0.112 0.000 2.534 103 Q HA 0.609 9.955 4.340 8.344 0.000 0.290 103 Q C 0.089 175.929 176.000 -0.267 0.000 0.991 103 Q CA -0.522 55.136 55.803 -0.242 0.000 0.783 103 Q CB 1.566 30.234 28.738 -0.116 0.000 1.470 103 Q HN 0.346 nan 8.270 nan 0.000 0.406 104 G N 0.539 108.953 108.800 -0.644 0.000 3.382 104 G HA2 -0.157 8.810 3.960 8.344 0.000 0.214 104 G HA3 -0.157 8.810 3.960 8.344 0.000 0.214 104 G C 0.041 174.713 174.900 -0.380 0.000 1.025 104 G CA 0.098 44.938 45.100 -0.433 0.000 0.869 104 G HN 1.103 nan 8.290 nan 0.000 0.458 105 S N 0.508 116.035 115.700 -0.289 0.000 2.603 105 S HA 0.607 10.084 4.470 8.344 0.000 0.268 105 S C 0.835 175.387 174.600 -0.080 0.000 1.317 105 S CA 0.529 58.733 58.200 0.006 0.000 1.012 105 S CB 2.103 65.476 63.200 0.288 0.000 0.926 105 S HN 0.351 nan 8.310 nan 0.000 0.539 106 E N 0.792 121.061 120.200 0.116 0.000 2.079 106 E HA 0.025 9.382 4.350 8.344 0.000 0.191 106 E C -0.061 176.523 176.600 -0.027 0.000 0.961 106 E CA 0.567 56.999 56.400 0.054 0.000 0.823 106 E CB -0.192 29.497 29.700 -0.019 0.000 0.789 106 E HN 0.773 nan 8.360 nan 0.000 0.459 107 H N 0.534 119.721 119.070 0.195 0.000 2.607 107 H HA 0.157 9.693 4.556 8.301 0.000 0.367 107 H C 0.099 175.559 175.328 0.219 0.000 1.181 107 H CA 0.463 56.629 56.048 0.196 0.000 1.402 107 H CB 1.003 30.935 29.762 0.282 0.000 1.474 107 H HN 0.025 nan 8.280 nan 0.000 0.596 108 T N -1.278 113.385 114.554 0.181 0.000 2.906 108 T HA 0.596 9.953 4.350 8.344 0.000 0.295 108 T C -1.038 173.631 174.700 -0.050 0.000 1.075 108 T CA -1.015 61.084 62.100 -0.001 0.000 1.005 108 T CB 1.174 69.995 68.868 -0.078 0.000 1.136 108 T HN 0.278 nan 8.240 nan 0.000 0.498 109 V N 2.310 122.151 119.914 -0.122 0.000 2.349 109 V HA 0.383 9.509 4.120 8.344 0.000 0.284 109 V C -0.526 175.491 176.094 -0.127 0.000 1.014 109 V CA -0.634 61.573 62.300 -0.155 0.000 0.826 109 V CB 0.677 32.467 31.823 -0.054 0.000 1.009 109 V HN 1.119 nan 8.190 nan 0.000 0.431 110 D N 4.860 125.183 120.400 -0.128 0.000 2.708 110 D HA -0.174 9.473 4.640 8.344 0.000 0.236 110 D C 1.079 177.321 176.300 -0.096 0.000 1.146 110 D CA 0.997 54.943 54.000 -0.089 0.000 0.662 110 D CB -0.447 40.321 40.800 -0.053 0.000 1.059 110 D HN 0.859 nan 8.370 nan 0.000 0.428 111 K N -3.577 116.759 120.400 -0.106 0.000 3.584 111 K HA -0.291 9.035 4.320 8.344 0.000 0.300 111 K C 0.588 177.101 176.600 -0.144 0.000 1.285 111 K CA 1.638 57.861 56.287 -0.106 0.000 1.008 111 K CB -1.372 31.077 32.500 -0.083 0.000 1.271 111 K HN 0.514 nan 8.250 nan 0.000 0.447 112 K N 3.093 123.383 120.400 -0.184 0.000 2.368 112 K HA 0.183 9.510 4.320 8.344 0.000 0.282 112 K C -0.425 175.957 176.600 -0.364 0.000 1.035 112 K CA 0.227 56.343 56.287 -0.285 0.000 0.973 112 K CB 0.662 32.959 32.500 -0.338 0.000 0.957 112 K HN 0.054 nan 8.250 nan 0.000 0.474 113 K N 3.529 123.698 120.400 -0.384 0.000 2.164 113 K HA 0.274 9.600 4.320 8.344 0.000 0.258 113 K C -0.818 175.497 176.600 -0.474 0.000 0.951 113 K CA -0.792 55.275 56.287 -0.367 0.000 0.844 113 K CB 1.011 33.303 32.500 -0.348 0.000 1.099 113 K HN 0.443 nan 8.250 nan 0.000 0.435 114 Y N -0.300 119.839 120.300 -0.267 0.000 2.545 114 Y HA 0.238 9.798 4.550 8.351 0.000 0.324 114 Y C 1.329 177.159 175.900 -0.117 0.000 1.220 114 Y CA -0.354 57.645 58.100 -0.169 0.000 1.290 114 Y CB 1.193 39.581 38.460 -0.120 0.000 1.355 114 Y HN 0.743 nan 8.280 nan 0.000 0.516 115 A N 0.689 123.577 122.820 0.113 0.000 2.121 115 A HA 0.393 9.720 4.320 8.344 0.000 0.218 115 A C 0.689 178.305 177.584 0.052 0.000 1.154 115 A CA 1.522 53.587 52.037 0.048 0.000 0.679 115 A CB -0.568 18.468 19.000 0.061 0.000 0.795 115 A HN 0.774 nan 8.150 nan 0.000 0.458 116 A N -1.699 121.186 122.820 0.108 0.000 2.544 116 A HA 0.636 9.962 4.320 8.344 0.000 0.291 116 A C -1.080 176.600 177.584 0.161 0.000 1.055 116 A CA -0.193 51.899 52.037 0.091 0.000 0.651 116 A CB 0.548 19.561 19.000 0.023 0.000 1.296 116 A HN 0.229 nan 8.150 nan 0.000 0.431 117 E N 0.119 120.395 120.200 0.127 0.000 2.278 117 E HA 0.535 9.892 4.350 8.344 0.000 0.272 117 E C -2.062 174.516 176.600 -0.036 0.000 0.890 117 E CA -0.565 55.895 56.400 0.101 0.000 0.770 117 E CB 1.678 31.481 29.700 0.172 0.000 1.212 117 E HN 0.742 nan 8.360 nan 0.000 0.415 118 L N 4.459 125.665 121.223 -0.029 0.000 2.307 118 L HA 0.457 9.804 4.340 8.344 0.000 0.282 118 L C -1.294 175.619 176.870 0.072 0.000 1.051 118 L CA -0.118 54.709 54.840 -0.021 0.000 0.804 118 L CB 1.055 43.142 42.059 0.047 0.000 1.197 118 L HN 0.644 nan 8.230 nan 0.000 0.431 119 H N 5.113 124.196 119.070 0.021 0.000 2.529 119 H HA 0.500 5.219 4.556 0.271 0.000 0.348 119 H C -1.072 174.164 175.328 -0.154 0.000 1.079 119 H CA -0.868 55.159 56.048 -0.035 0.000 1.198 119 H CB 1.700 31.424 29.762 -0.064 0.000 1.521 119 H HN 0.451 nan 8.280 nan 0.000 0.514 120 L N 4.406 125.678 121.223 0.081 0.000 2.295 120 L HA 0.309 9.655 4.340 8.344 0.000 0.281 120 L C -0.646 176.141 176.870 -0.139 0.000 1.018 120 L CA -0.878 53.940 54.840 -0.036 0.000 0.841 120 L CB 1.329 43.430 42.059 0.069 0.000 1.218 120 L HN 0.360 nan 8.230 nan 0.000 0.424 121 V N 2.570 122.377 119.914 -0.178 0.000 2.432 121 V HA 0.303 9.429 4.120 8.344 0.000 0.275 121 V C -0.465 175.529 176.094 -0.167 0.000 1.043 121 V CA -0.553 61.711 62.300 -0.060 0.000 0.925 121 V CB 0.779 32.682 31.823 0.133 0.000 0.985 121 V HN 0.605 nan 8.190 nan 0.000 0.466 122 H N 3.458 122.620 119.070 0.154 0.000 2.690 122 H HA 0.628 10.187 4.556 8.338 0.000 0.368 122 H C -0.709 174.862 175.328 0.405 0.000 1.150 122 H CA -0.704 55.464 56.048 0.200 0.000 1.174 122 H CB 1.528 31.352 29.762 0.104 0.000 1.684 122 H HN 0.791 nan 8.280 nan 0.000 0.538 123 W N 1.261 122.801 121.300 0.400 0.000 2.666 123 W HA 0.423 10.082 4.660 8.331 0.000 0.334 123 W C -0.612 175.953 176.519 0.076 0.000 1.051 123 W CA -0.947 56.582 57.345 0.307 0.000 1.224 123 W CB 0.852 30.487 29.460 0.292 0.000 1.405 123 W HN 0.461 nan 8.180 nan 0.000 0.513 124 N N 3.258 121.975 118.700 0.028 0.000 2.434 124 N HA -0.022 9.725 4.740 8.344 0.000 0.268 124 N C 0.600 176.011 175.510 -0.165 0.000 1.256 124 N CA 0.619 53.293 53.050 -0.626 0.000 0.914 124 N CB 0.815 38.985 38.487 -0.529 0.000 1.088 124 N HN 0.535 nan 8.380 nan 0.000 0.478 128 Y N 1.381 121.736 120.300 0.093 0.000 2.457 128 Y HA 0.361 9.916 4.550 8.341 0.000 0.263 128 Y C 1.776 177.728 175.900 0.087 0.000 1.164 128 Y CA 0.597 58.744 58.100 0.077 0.000 1.274 128 Y CB 1.061 39.550 38.460 0.048 0.000 1.097 128 Y HN 0.461 nan 8.280 nan 0.000 0.523 129 G N 0.557 109.535 108.800 0.296 0.000 2.708 129 G HA2 -0.327 8.640 3.960 8.344 0.000 0.229 129 G HA3 -0.327 8.640 3.960 8.344 0.000 0.229 129 G C -0.010 174.935 174.900 0.074 0.000 1.236 129 G CA 0.681 45.908 45.100 0.210 0.000 0.749 129 G HN 0.457 nan 8.290 nan 0.000 0.515 130 D N -1.637 118.593 120.400 -0.283 0.000 2.639 130 D HA 0.498 10.145 4.640 8.344 0.000 0.271 130 D C 0.578 176.254 176.300 -1.040 0.000 1.254 130 D CA -0.228 53.211 54.000 -0.935 0.000 0.810 130 D CB -0.025 40.532 40.800 -0.405 0.000 1.351 130 D HN 0.350 nan 8.370 nan 0.000 0.427 131 F N 1.253 120.346 119.950 -1.429 0.000 2.091 131 F HA 0.023 9.548 4.527 8.331 0.000 0.299 131 F C 2.206 177.780 175.800 -0.376 0.000 1.103 131 F CA 2.810 60.291 58.000 -0.864 0.000 1.228 131 F CB -0.488 38.132 39.000 -0.634 0.000 0.984 131 F HN 0.535 nan 8.300 nan 0.000 0.477 132 G N 0.482 109.142 108.800 -0.233 0.000 2.469 132 G HA2 -0.271 8.696 3.960 8.344 0.000 0.219 132 G HA3 -0.271 8.696 3.960 8.344 0.000 0.219 132 G C 1.745 176.482 174.900 -0.270 0.000 1.150 132 G CA 0.986 45.963 45.100 -0.204 0.000 0.763 132 G HN 0.271 nan 8.290 nan 0.000 0.561 133 K N 0.756 121.008 120.400 -0.247 0.000 2.116 133 K HA 0.178 9.505 4.320 8.344 0.000 0.203 133 K C 2.886 179.285 176.600 -0.335 0.000 1.052 133 K CA 0.934 57.089 56.287 -0.221 0.000 0.952 133 K CB -0.535 31.896 32.500 -0.113 0.000 0.729 133 K HN 0.267 nan 8.250 nan 0.000 0.446 134 A N 1.419 124.060 122.820 -0.299 0.000 1.902 134 A HA -0.123 9.204 4.320 8.344 0.000 0.217 134 A C 2.342 179.705 177.584 -0.368 0.000 1.181 134 A CA 1.442 53.319 52.037 -0.266 0.000 0.623 134 A CB -0.817 18.229 19.000 0.077 0.000 0.818 134 A HN 0.089 nan 8.150 nan 0.000 0.443 135 V N 0.173 119.790 119.914 -0.495 0.000 2.982 135 V HA -0.171 8.956 4.120 8.344 0.000 0.265 135 V C 1.723 177.648 176.094 -0.283 0.000 1.122 135 V CA 1.865 63.902 62.300 -0.439 0.000 1.143 135 V CB -0.570 30.895 31.823 -0.598 0.000 0.726 135 V HN 0.600 nan 8.190 nan 0.000 0.507 136 Q N -0.499 119.122 119.800 -0.297 0.000 2.280 136 Q HA 0.212 9.558 4.340 8.344 0.000 0.201 136 Q C 0.031 175.884 176.000 -0.245 0.000 0.890 136 Q CA 0.209 55.874 55.803 -0.229 0.000 0.947 136 Q CB 0.550 29.163 28.738 -0.208 0.000 1.081 136 Q HN 0.602 nan 8.270 nan 0.000 0.502 137 Q N 0.274 119.892 119.800 -0.304 0.000 2.377 137 Q HA 0.276 9.622 4.340 8.344 0.000 0.271 137 Q C -1.839 174.098 176.000 -0.104 0.000 1.077 137 Q CA -2.020 53.620 55.803 -0.271 0.000 0.820 137 Q CB 1.811 30.179 28.738 -0.616 0.000 1.347 137 Q HN -0.131 nan 8.270 nan 0.000 0.444 138 P HA -0.174 nan 4.420 nan 0.000 0.217 138 P C 0.281 177.619 177.300 0.064 0.000 1.148 138 P CA 1.572 64.685 63.100 0.022 0.000 0.828 138 P CB 0.300 32.022 31.700 0.037 0.000 0.783 139 D N -1.498 118.979 120.400 0.129 0.000 2.559 139 D HA 0.137 9.783 4.640 8.344 0.000 0.234 139 D C 1.616 178.128 176.300 0.354 0.000 1.226 139 D CA -0.376 53.757 54.000 0.221 0.000 0.830 139 D CB -0.960 39.979 40.800 0.232 0.000 1.028 139 D HN 0.050 nan 8.370 nan 0.000 0.492 140 G N 0.257 109.194 108.800 0.228 0.000 2.403 140 G HA2 0.097 9.063 3.960 8.344 0.000 0.216 140 G HA3 0.097 9.063 3.960 8.344 0.000 0.216 140 G C 0.676 175.782 174.900 0.344 0.000 1.154 140 G CA 0.287 45.533 45.100 0.245 0.000 0.784 140 G HN 0.294 nan 8.290 nan 0.000 0.538 141 L N -0.262 121.117 121.223 0.260 0.000 2.323 141 L HA 0.750 10.096 4.340 8.344 0.000 0.265 141 L C -0.585 176.311 176.870 0.043 0.000 1.012 141 L CA -1.156 53.838 54.840 0.256 0.000 0.820 141 L CB 2.442 44.560 42.059 0.097 0.000 1.334 141 L HN 0.038 nan 8.230 nan 0.000 0.427 142 A N 1.917 124.703 122.820 -0.057 0.000 2.357 142 A HA 0.744 10.071 4.320 8.344 0.000 0.295 142 A C -1.098 176.352 177.584 -0.223 0.000 1.121 142 A CA -0.437 51.351 52.037 -0.415 0.000 0.742 142 A CB 1.460 19.932 19.000 -0.880 0.000 1.181 142 A HN 0.345 nan 8.150 nan 0.000 0.454 143 V N 3.324 122.953 119.914 -0.475 0.000 2.448 143 V HA 0.415 9.541 4.120 8.344 0.000 0.295 143 V C -0.544 175.356 176.094 -0.323 0.000 1.025 143 V CA -0.552 61.469 62.300 -0.464 0.000 0.859 143 V CB 1.454 32.625 31.823 -1.087 0.000 0.988 143 V HN 0.822 nan 8.190 nan 0.000 0.431 144 L N 4.670 125.872 121.223 -0.035 0.000 2.265 144 L HA 0.808 10.155 4.340 8.344 0.000 0.288 144 L C 0.585 177.555 176.870 0.167 0.000 1.058 144 L CA 0.470 55.335 54.840 0.042 0.000 0.809 144 L CB 1.012 43.134 42.059 0.105 0.000 1.179 144 L HN 0.742 nan 8.230 nan 0.000 0.429 145 G N 6.228 115.151 108.800 0.204 0.000 2.372 145 G HA2 0.641 9.607 3.960 8.344 0.000 0.323 145 G HA3 0.641 9.607 3.960 8.344 0.000 0.323 145 G C -0.991 173.884 174.900 -0.041 0.000 1.152 145 G CA -0.419 44.843 45.100 0.270 0.000 0.906 145 G HN 0.577 nan 8.290 nan 0.000 0.460 146 I N 1.815 122.350 120.570 -0.058 0.000 2.447 146 I HA 0.312 9.488 4.170 8.344 0.000 0.287 146 I C -0.798 175.212 176.117 -0.178 0.000 1.023 146 I CA -0.660 60.554 61.300 -0.143 0.000 1.083 146 I CB 1.913 39.913 38.000 0.000 0.000 1.245 146 I HN 0.236 nan 8.210 nan 0.000 0.434 147 F N 6.080 125.981 119.950 -0.081 0.000 2.418 147 F HA 0.418 9.974 4.527 8.382 0.000 0.341 147 F C -0.026 175.687 175.800 -0.146 0.000 1.120 147 F CA -0.369 57.492 58.000 -0.232 0.000 1.232 147 F CB 0.612 39.114 39.000 -0.830 0.000 1.175 147 F HN 0.158 nan 8.300 nan 0.000 0.569 148 L N 3.169 124.492 121.223 0.167 0.000 2.365 148 L HA 0.501 9.847 4.340 8.344 0.000 0.273 148 L C -0.436 176.549 176.870 0.192 0.000 1.000 148 L CA -0.693 54.224 54.840 0.128 0.000 0.819 148 L CB 1.914 44.019 42.059 0.075 0.000 1.284 148 L HN 0.625 nan 8.230 nan 0.000 0.418 149 K N 1.557 122.058 120.400 0.168 0.000 2.395 149 K HA 0.781 10.107 4.320 8.344 0.000 0.247 149 K C -1.154 175.507 176.600 0.101 0.000 0.973 149 K CA -0.936 55.454 56.287 0.171 0.000 0.828 149 K CB 2.393 35.019 32.500 0.211 0.000 1.272 149 K HN 0.221 nan 8.250 nan 0.000 0.439 150 V N 1.278 121.238 119.914 0.076 0.000 2.530 150 V HA 0.614 9.741 4.120 8.344 0.000 0.282 150 V C 0.111 176.234 176.094 0.049 0.000 1.048 150 V CA 1.275 63.609 62.300 0.057 0.000 0.997 150 V CB 0.379 32.229 31.823 0.044 0.000 0.987 150 V HN 1.084 nan 8.190 nan 0.000 0.477 151 G N 4.325 113.152 108.800 0.045 0.000 2.825 151 G HA2 0.179 9.146 3.960 8.344 0.000 0.100 151 G HA3 0.179 9.146 3.960 8.344 0.000 0.100 151 G C -0.296 174.625 174.900 0.034 0.000 1.195 151 G CA 0.159 45.282 45.100 0.037 0.000 1.317 151 G HN 0.742 nan 8.290 nan 0.000 0.632 152 S N 0.961 116.680 115.700 0.032 0.000 2.576 152 S HA 0.576 10.053 4.470 8.344 0.000 0.276 152 S C 0.778 175.399 174.600 0.033 0.000 1.339 152 S CA 0.243 58.461 58.200 0.029 0.000 1.039 152 S CB 1.117 64.332 63.200 0.025 0.000 0.902 152 S HN 1.217 nan 8.310 nan 0.000 0.516 153 A N 2.406 125.245 122.820 0.031 0.000 2.466 153 A HA 0.345 9.671 4.320 8.344 0.000 0.238 153 A C 0.231 177.837 177.584 0.035 0.000 1.074 153 A CA -0.084 51.974 52.037 0.035 0.000 0.774 153 A CB 0.060 19.078 19.000 0.029 0.000 1.015 153 A HN 0.696 nan 8.150 nan 0.000 0.498 154 K N 2.570 122.996 120.400 0.043 0.000 2.293 154 K HA 0.467 9.794 4.320 8.344 0.000 0.267 154 K C -2.262 174.359 176.600 0.035 0.000 1.010 154 K CA -1.845 54.465 56.287 0.038 0.000 0.875 154 K CB 1.353 33.881 32.500 0.046 0.000 1.106 154 K HN 0.299 nan 8.250 nan 0.000 0.450 155 P HA -0.115 nan 4.420 nan 0.000 0.215 155 P C 0.951 178.264 177.300 0.022 0.000 1.157 155 P CA 1.194 64.308 63.100 0.023 0.000 0.868 155 P CB 0.127 31.837 31.700 0.016 0.000 0.788 156 G N -1.084 107.717 108.800 0.002 0.000 2.615 156 G HA2 -0.168 8.799 3.960 8.344 0.000 0.213 156 G HA3 -0.168 8.799 3.960 8.344 0.000 0.213 156 G C 1.245 176.124 174.900 -0.035 0.000 1.135 156 G CA 0.301 45.379 45.100 -0.037 0.000 0.772 156 G HN 0.271 nan 8.290 nan 0.000 0.542 157 L N -1.459 119.787 121.223 0.038 0.000 2.749 157 L HA 0.185 9.531 4.340 8.344 0.000 0.242 157 L C 2.518 179.452 176.870 0.106 0.000 1.103 157 L CA 0.110 55.014 54.840 0.107 0.000 0.906 157 L CB 0.353 42.501 42.059 0.147 0.000 1.228 157 L HN 0.153 nan 8.230 nan 0.000 0.517 158 Q N 1.114 120.959 119.800 0.075 0.000 2.124 158 Q HA -0.213 9.134 4.340 8.344 0.000 0.202 158 Q C 1.878 177.927 176.000 0.081 0.000 0.977 158 Q CA 1.790 57.626 55.803 0.055 0.000 0.850 158 Q CB 0.045 28.809 28.738 0.042 0.000 0.901 158 Q HN 0.269 nan 8.270 nan 0.000 0.429 159 K N -1.146 119.344 120.400 0.150 0.000 2.147 159 K HA -0.073 9.253 4.320 8.344 0.000 0.205 159 K C 1.947 178.766 176.600 0.366 0.000 1.049 159 K CA 1.232 57.669 56.287 0.249 0.000 0.936 159 K CB 0.016 32.696 32.500 0.299 0.000 0.722 159 K HN 0.051 nan 8.250 nan 0.000 0.446 160 V N 0.512 120.582 119.914 0.260 0.000 2.346 160 V HA -0.177 8.950 4.120 8.344 0.000 0.244 160 V C 2.134 178.154 176.094 -0.124 0.000 1.037 160 V CA 1.212 63.511 62.300 -0.002 0.000 1.029 160 V CB -0.067 31.743 31.823 -0.021 0.000 0.663 160 V HN 0.057 nan 8.190 nan 0.000 0.454 161 V N 0.491 120.297 119.914 -0.179 0.000 2.380 161 V HA -0.288 8.838 4.120 8.344 0.000 0.251 161 V C 2.195 178.173 176.094 -0.194 0.000 1.063 161 V CA 2.207 64.302 62.300 -0.342 0.000 1.055 161 V CB -0.693 30.979 31.823 -0.252 0.000 0.657 161 V HN 0.603 nan 8.190 nan 0.000 0.455 162 D N 0.093 120.456 120.400 -0.062 0.000 2.264 162 D HA -0.083 9.563 4.640 8.344 0.000 0.208 162 D C 1.662 177.958 176.300 -0.006 0.000 0.966 162 D CA 1.664 55.652 54.000 -0.021 0.000 0.864 162 D CB 0.061 40.878 40.800 0.029 0.000 0.933 162 D HN 0.593 nan 8.370 nan 0.000 0.499 163 V N -2.044 117.880 119.914 0.017 0.000 3.319 163 V HA 0.226 9.353 4.120 8.344 0.000 0.317 163 V C 1.839 177.928 176.094 -0.009 0.000 1.411 163 V CA -0.123 62.201 62.300 0.041 0.000 1.112 163 V CB -0.453 31.461 31.823 0.151 0.000 1.031 163 V HN -0.012 nan 8.190 nan 0.000 0.448 164 L N -0.117 121.047 121.223 -0.097 0.000 2.187 164 L HA -0.098 9.249 4.340 8.344 0.000 0.213 164 L C 2.315 179.147 176.870 -0.064 0.000 1.100 164 L CA 1.741 56.507 54.840 -0.123 0.000 0.765 164 L CB -0.528 41.354 42.059 -0.296 0.000 0.904 164 L HN 0.359 nan 8.230 nan 0.000 0.437 165 D N -0.394 119.972 120.400 -0.057 0.000 2.265 165 D HA -0.146 9.500 4.640 8.344 0.000 0.208 165 D C 2.254 178.545 176.300 -0.015 0.000 0.977 165 D CA 1.608 55.587 54.000 -0.036 0.000 0.871 165 D CB 0.060 40.842 40.800 -0.031 0.000 0.925 165 D HN 0.395 nan 8.370 nan 0.000 0.485 166 S N 0.341 116.041 115.700 -0.001 0.000 2.522 166 S HA -0.060 9.416 4.470 8.344 0.000 0.227 166 S C 1.561 176.166 174.600 0.009 0.000 0.986 166 S CA 0.035 58.242 58.200 0.010 0.000 0.929 166 S CB -0.456 62.762 63.200 0.029 0.000 0.769 166 S HN 0.471 nan 8.310 nan 0.000 0.529 167 I N -2.531 118.045 120.570 0.009 0.000 3.426 167 I HA 0.513 9.690 4.170 8.344 0.000 0.329 167 I C 1.065 177.186 176.117 0.007 0.000 1.553 167 I CA -0.757 60.548 61.300 0.010 0.000 1.019 167 I CB 0.388 38.402 38.000 0.023 0.000 1.376 167 I HN -0.031 nan 8.210 nan 0.000 0.525 168 K N 2.042 122.439 120.400 -0.005 0.000 2.063 168 K HA -0.078 9.249 4.320 8.344 0.000 0.208 168 K C 0.894 177.487 176.600 -0.012 0.000 1.048 168 K CA 2.049 58.328 56.287 -0.013 0.000 0.928 168 K CB -0.002 32.487 32.500 -0.018 0.000 0.713 168 K HN 0.694 nan 8.250 nan 0.000 0.442 169 T N -0.936 113.612 114.554 -0.011 0.000 2.950 169 T HA 0.276 9.633 4.350 8.344 0.000 0.288 169 T C -0.772 173.917 174.700 -0.019 0.000 1.035 169 T CA -1.176 60.917 62.100 -0.011 0.000 1.028 169 T CB 1.501 70.364 68.868 -0.008 0.000 1.109 169 T HN 0.274 nan 8.240 nan 0.000 0.514 170 K N 0.210 120.596 120.400 -0.024 0.000 2.485 170 K HA 0.412 9.738 4.320 8.344 0.000 0.277 170 K C 1.135 177.706 176.600 -0.049 0.000 0.990 170 K CA 0.243 56.500 56.287 -0.049 0.000 0.994 170 K CB -0.305 32.148 32.500 -0.078 0.000 0.906 170 K HN 1.290 nan 8.250 nan 0.000 0.488 171 G N 1.269 110.036 108.800 -0.055 0.000 2.194 171 G HA2 -0.198 8.769 3.960 8.344 0.000 0.236 171 G HA3 -0.198 8.769 3.960 8.344 0.000 0.236 171 G C -0.341 174.536 174.900 -0.038 0.000 0.987 171 G CA -0.130 44.942 45.100 -0.046 0.000 0.635 171 G HN 0.559 nan 8.290 nan 0.000 0.520 172 K N 1.104 121.483 120.400 -0.036 0.000 2.118 172 K HA 0.722 10.048 4.320 8.344 0.000 0.267 172 K C 0.348 176.926 176.600 -0.037 0.000 0.991 172 K CA 0.387 56.657 56.287 -0.028 0.000 0.916 172 K CB 1.668 34.157 32.500 -0.018 0.000 1.041 172 K HN 0.846 nan 8.250 nan 0.000 0.455 173 S N -0.781 114.900 115.700 -0.031 0.000 2.579 173 S HA 0.841 10.318 4.470 8.344 0.000 0.272 173 S C -1.411 173.181 174.600 -0.013 0.000 1.141 173 S CA -0.999 57.177 58.200 -0.040 0.000 0.843 173 S CB 2.074 65.242 63.200 -0.053 0.000 1.122 173 S HN 0.622 nan 8.310 nan 0.000 0.468 174 A N 1.215 124.035 122.820 -0.000 0.000 2.488 174 A HA 0.678 10.005 4.320 8.344 0.000 0.298 174 A C -1.292 176.336 177.584 0.074 0.000 1.044 174 A CA -0.855 51.209 52.037 0.045 0.000 0.693 174 A CB 0.942 19.990 19.000 0.081 0.000 1.272 174 A HN 0.817 nan 8.150 nan 0.000 0.402 175 D N 0.786 121.229 120.400 0.070 0.000 2.455 175 D HA 0.331 9.977 4.640 8.344 0.000 0.241 175 D C -1.187 175.210 176.300 0.163 0.000 1.138 175 D CA 1.342 55.386 54.000 0.073 0.000 0.877 175 D CB 0.819 41.637 40.800 0.029 0.000 1.187 175 D HN 0.353 nan 8.370 nan 0.000 0.451 176 F N 0.948 120.884 119.950 -0.023 0.000 3.164 176 F HA 0.051 9.590 4.527 8.353 0.000 0.375 176 F C 0.843 176.652 175.800 0.015 0.000 1.257 176 F CA -0.452 57.554 58.000 0.010 0.000 1.171 176 F CB 1.150 40.159 39.000 0.015 0.000 1.588 176 F HN 0.213 nan 8.300 nan 0.000 0.604 177 T N -1.076 113.432 114.554 -0.077 0.000 3.086 177 T HA 0.068 9.424 4.350 8.344 0.000 0.250 177 T C 0.621 175.338 174.700 0.029 0.000 1.074 177 T CA 0.388 62.490 62.100 0.005 0.000 0.988 177 T CB -0.298 68.555 68.868 -0.024 0.000 0.988 177 T HN 0.469 nan 8.240 nan 0.000 0.530 178 N N 0.524 119.189 118.700 -0.059 0.000 2.401 178 N HA 0.156 9.902 4.740 8.344 0.000 0.264 178 N C -0.875 174.816 175.510 0.302 0.000 1.238 178 N CA -0.982 52.092 53.050 0.040 0.000 0.889 178 N CB -0.622 37.800 38.487 -0.107 0.000 1.196 178 N HN 0.397 nan 8.380 nan 0.000 0.511 179 F N 1.814 122.003 119.950 0.399 0.000 2.377 179 F HA 0.264 9.792 4.527 8.336 0.000 0.360 179 F C -0.076 175.919 175.800 0.325 0.000 1.147 179 F CA -0.916 57.349 58.000 0.442 0.000 1.170 179 F CB 0.435 39.644 39.000 0.348 0.000 1.339 179 F HN -0.078 nan 8.300 nan 0.000 0.552 180 D N 8.817 129.199 120.400 -0.031 0.000 2.347 180 D HA 0.193 9.839 4.640 8.344 0.000 0.235 180 D C -1.583 174.635 176.300 -0.137 0.000 1.149 180 D CA -2.407 51.590 54.000 -0.004 0.000 0.850 180 D CB 1.625 42.425 40.800 0.000 0.000 1.061 180 D HN 0.275 nan 8.370 nan 0.000 0.487 181 P HA -0.101 nan 4.420 nan 0.000 0.222 181 P C 1.091 178.450 177.300 0.099 0.000 1.147 181 P CA 0.584 63.668 63.100 -0.027 0.000 0.790 181 P CB 0.446 31.925 31.700 -0.370 0.000 0.780 182 R N -0.208 120.376 120.500 0.141 0.000 2.152 182 R HA -0.014 9.333 4.340 8.344 0.000 0.232 182 R C 2.439 178.776 176.300 0.062 0.000 1.117 182 R CA 1.363 57.560 56.100 0.163 0.000 0.981 182 R CB -1.001 29.375 30.300 0.127 0.000 0.870 182 R HN 0.235 nan 8.270 nan 0.000 0.451 183 G N -0.103 108.695 108.800 -0.003 0.000 2.848 183 G HA2 -0.048 8.918 3.960 8.344 0.000 0.208 183 G HA3 -0.048 8.918 3.960 8.344 0.000 0.208 183 G C 0.924 175.809 174.900 -0.026 0.000 1.152 183 G CA 0.021 45.104 45.100 -0.029 0.000 0.789 183 G HN 0.054 nan 8.290 nan 0.000 0.531 184 L N 0.122 121.347 121.223 0.002 0.000 2.766 184 L HA 0.474 9.821 4.340 8.344 0.000 0.242 184 L C 0.722 177.627 176.870 0.058 0.000 1.136 184 L CA 0.128 54.989 54.840 0.034 0.000 0.933 184 L CB -0.312 41.791 42.059 0.073 0.000 1.241 184 L HN 0.099 nan 8.230 nan 0.000 0.522 185 L N 1.955 123.213 121.223 0.058 0.000 2.334 185 L HA 0.362 9.709 4.340 8.344 0.000 0.277 185 L C -1.699 175.185 176.870 0.022 0.000 1.075 185 L CA -1.477 53.391 54.840 0.047 0.000 0.804 185 L CB 0.894 42.979 42.059 0.044 0.000 1.174 185 L HN -0.049 nan 8.230 nan 0.000 0.438 186 P HA 0.156 nan 4.420 nan 0.000 0.279 186 P C 0.018 177.313 177.300 -0.009 0.000 1.282 186 P CA -0.451 62.651 63.100 0.004 0.000 0.788 186 P CB 1.025 32.725 31.700 0.000 0.000 1.139 187 E N -0.681 119.511 120.200 -0.014 0.000 2.047 187 E HA -0.068 9.288 4.350 8.344 0.000 0.191 187 E C 0.861 177.440 176.600 -0.035 0.000 0.987 187 E CA 1.037 57.423 56.400 -0.022 0.000 0.799 187 E CB -0.148 29.539 29.700 -0.022 0.000 0.752 187 E HN 0.336 nan 8.360 nan 0.000 0.449 188 S N -0.329 115.342 115.700 -0.049 0.000 2.585 188 S HA 0.239 9.715 4.470 8.344 0.000 0.277 188 S C 0.401 174.968 174.600 -0.056 0.000 1.241 188 S CA -0.568 57.591 58.200 -0.069 0.000 1.041 188 S CB 0.729 63.859 63.200 -0.116 0.000 0.987 188 S HN 0.159 nan 8.310 nan 0.000 0.512 189 L N 2.552 123.752 121.223 -0.039 0.000 2.700 189 L HA 0.294 9.640 4.340 8.344 0.000 0.234 189 L C -0.176 176.738 176.870 0.074 0.000 1.156 189 L CA -0.261 54.587 54.840 0.014 0.000 0.946 189 L CB -0.024 42.047 42.059 0.020 0.000 1.216 189 L HN 0.553 nan 8.230 nan 0.000 0.493 190 D N 1.274 121.631 120.400 -0.072 0.000 2.488 190 D HA 0.144 9.791 4.640 8.344 0.000 0.238 190 D C -0.415 175.817 176.300 -0.112 0.000 1.138 190 D CA 0.871 54.764 54.000 -0.179 0.000 0.873 190 D CB 0.511 40.973 40.800 -0.563 0.000 1.183 190 D HN 0.134 nan 8.370 nan 0.000 0.458 191 Y N -0.961 119.300 120.300 -0.065 0.000 2.705 191 Y HA 0.652 10.211 4.550 8.349 0.000 0.332 191 Y C -1.542 174.307 175.900 -0.084 0.000 1.221 191 Y CA -1.458 56.581 58.100 -0.101 0.000 1.059 191 Y CB 1.072 39.527 38.460 -0.007 0.000 1.298 191 Y HN 0.232 nan 8.280 nan 0.000 0.459 192 W N 0.760 122.314 121.300 0.424 0.000 2.761 192 W HA 0.625 10.282 4.660 8.329 0.000 0.340 192 W C -0.857 175.921 176.519 0.431 0.000 1.072 192 W CA -0.752 56.774 57.345 0.302 0.000 1.215 192 W CB 2.390 31.998 29.460 0.248 0.000 1.420 192 W HN 0.726 nan 8.180 nan 0.000 0.519 193 T N 2.541 117.450 114.554 0.591 0.000 2.909 193 T HA 0.697 10.054 4.350 8.344 0.000 0.299 193 T C -1.717 173.242 174.700 0.431 0.000 1.073 193 T CA -0.204 62.164 62.100 0.447 0.000 0.999 193 T CB 1.480 70.560 68.868 0.353 0.000 1.098 193 T HN 0.329 nan 8.240 nan 0.000 0.477 194 Y N 1.677 122.114 120.300 0.228 0.000 2.604 194 Y HA 0.716 10.269 4.550 8.339 0.000 0.331 194 Y C -3.269 172.761 175.900 0.218 0.000 1.158 194 Y CA -2.465 55.746 58.100 0.185 0.000 1.056 194 Y CB 0.559 39.114 38.460 0.158 0.000 1.330 194 Y HN 0.404 nan 8.280 nan 0.000 0.457 195 P HA 0.483 nan 4.420 nan 0.000 0.282 195 P C -0.354 177.045 177.300 0.166 0.000 1.262 195 P CA 0.521 63.670 63.100 0.083 0.000 0.773 195 P CB 1.707 33.480 31.700 0.123 0.000 0.879 196 G N 1.704 110.588 108.800 0.140 0.000 3.003 196 G HA2 0.659 9.626 3.960 8.344 0.000 0.243 196 G HA3 0.659 9.626 3.960 8.344 0.000 0.243 196 G C -0.929 174.153 174.900 0.303 0.000 1.176 196 G CA -0.341 44.956 45.100 0.329 0.000 0.812 196 G HN 0.642 nan 8.290 nan 0.000 0.584 197 S N -1.600 114.357 115.700 0.428 0.000 0.000 197 S HA 0.727 10.204 4.470 8.344 0.000 0.000 197 S C -0.656 174.186 174.600 0.403 0.000 0.000 197 S CA -0.753 57.626 58.200 0.299 0.000 0.000 197 S CB 0.987 64.303 63.200 0.193 0.000 0.000 197 S HN 0.594 nan 8.310 nan 0.000 0.000 198 L N 1.506 122.862 121.223 0.221 0.000 2.439 198 L HA 0.311 9.658 4.340 8.344 0.000 0.269 198 L C 1.649 178.656 176.870 0.229 0.000 1.179 198 L CA 0.032 55.007 54.840 0.224 0.000 0.828 198 L CB 0.936 43.038 42.059 0.072 0.000 1.106 198 L HN 1.085 nan 8.230 nan 0.000 0.467 199 T N -3.229 111.508 114.554 0.306 0.000 3.144 199 T HA 0.093 9.449 4.350 8.344 0.000 0.249 199 T C 0.432 175.232 174.700 0.166 0.000 1.089 199 T CA 0.060 62.314 62.100 0.256 0.000 0.989 199 T CB -0.385 68.648 68.868 0.275 0.000 0.992 199 T HN 0.724 nan 8.240 nan 0.000 0.540 200 T N -1.128 113.354 114.554 -0.119 0.000 2.903 200 T HA 0.641 9.997 4.350 8.344 0.000 0.299 200 T C -3.426 170.652 174.700 -1.036 0.000 1.093 200 T CA -2.354 59.304 62.100 -0.737 0.000 1.002 200 T CB 1.786 70.350 68.868 -0.507 0.000 1.127 200 T HN -0.232 nan 8.240 nan 0.000 0.488 201 P HA 0.119 nan 4.420 nan 0.000 0.266 201 P C -1.624 175.056 177.300 -1.034 0.000 1.186 201 P CA -1.038 61.002 63.100 -1.767 0.000 0.767 201 P CB -0.026 29.992 31.700 -2.803 0.000 0.820 202 P HA 0.000 nan 4.420 nan 0.000 0.239 202 P C 0.349 177.407 177.300 -0.404 0.000 1.184 202 P CA 0.425 63.148 63.100 -0.628 0.000 0.760 202 P CB -0.160 31.428 31.700 -0.186 0.000 0.884 203 L N -3.047 117.949 121.223 -0.378 0.000 3.976 203 L HA -0.210 9.136 4.340 8.344 0.000 0.418 203 L C 0.343 177.188 176.870 -0.042 0.000 1.177 203 L CA 0.016 54.758 54.840 -0.163 0.000 0.968 203 L CB -2.382 39.601 42.059 -0.127 0.000 1.933 203 L HN 0.074 nan 8.230 nan 0.000 0.976 204 L N 0.911 122.104 121.223 -0.051 0.000 2.525 204 L HA -0.009 9.338 4.340 8.344 0.000 0.278 204 L C 1.281 178.163 176.870 0.019 0.000 1.218 204 L CA 0.482 55.311 54.840 -0.018 0.000 0.878 204 L CB 0.144 42.172 42.059 -0.051 0.000 1.127 204 L HN 0.156 nan 8.230 nan 0.000 0.492 205 E N 2.888 123.107 120.200 0.031 0.000 2.110 205 E HA 0.067 9.424 4.350 8.344 0.000 0.300 205 E C 0.193 176.811 176.600 0.030 0.000 1.278 205 E CA -0.225 56.210 56.400 0.059 0.000 1.365 205 E CB 0.037 29.777 29.700 0.067 0.000 1.283 205 E HN 0.722 nan 8.360 nan 0.000 0.490 206 C N -1.167 118.139 119.300 0.011 0.000 3.240 206 C HA 0.426 9.892 4.460 8.344 0.000 0.271 206 C C 0.372 175.349 174.990 -0.023 0.000 1.534 206 C CA -0.674 58.334 59.018 -0.016 0.000 1.796 206 C CB -1.035 26.667 27.740 -0.065 0.000 2.892 206 C HN 0.144 nan 8.230 nan 0.000 0.566 207 V N 1.656 121.547 119.914 -0.038 0.000 2.459 207 V HA 0.494 9.621 4.120 8.344 0.000 0.295 207 V C 0.069 176.032 176.094 -0.218 0.000 1.029 207 V CA 0.290 62.478 62.300 -0.185 0.000 0.874 207 V CB 1.863 33.464 31.823 -0.371 0.000 0.985 207 V HN 0.435 nan 8.190 nan 0.000 0.438 208 T N 4.391 118.766 114.554 -0.299 0.000 2.753 208 T HA 0.322 9.679 4.350 8.344 0.000 0.297 208 T C -0.604 173.856 174.700 -0.400 0.000 0.981 208 T CA -0.055 61.886 62.100 -0.265 0.000 0.956 208 T CB 0.104 68.819 68.868 -0.255 0.000 0.936 208 T HN 0.560 nan 8.240 nan 0.000 0.463 209 W N 3.703 124.776 121.300 -0.379 0.000 2.316 209 W HA 0.568 10.099 4.660 8.118 0.000 0.311 209 W C 0.007 176.388 176.519 -0.230 0.000 1.217 209 W CA -0.730 56.397 57.345 -0.364 0.000 1.199 209 W CB 0.578 29.660 29.460 -0.630 0.000 1.202 209 W HN 0.452 nan 8.180 nan 0.000 0.528 210 I N 4.728 125.329 120.570 0.053 0.000 2.466 210 I HA 0.180 9.357 4.170 8.344 0.000 0.279 210 I C -0.837 175.344 176.117 0.107 0.000 1.033 210 I CA -0.814 60.472 61.300 -0.022 0.000 1.123 210 I CB 0.861 38.654 38.000 -0.346 0.000 1.237 210 I HN -0.079 nan 8.210 nan 0.000 0.460 211 V N 6.917 126.976 119.914 0.241 0.000 2.350 211 V HA 0.354 9.481 4.120 8.344 0.000 0.276 211 V C 0.404 176.647 176.094 0.248 0.000 1.028 211 V CA -0.592 61.809 62.300 0.168 0.000 0.860 211 V CB 1.474 33.368 31.823 0.118 0.000 0.990 211 V HN 0.493 nan 8.190 nan 0.000 0.453 212 L N 4.407 125.675 121.223 0.075 0.000 2.416 212 L HA 0.234 9.580 4.340 8.344 0.000 0.272 212 L C 1.650 178.585 176.870 0.109 0.000 1.161 212 L CA 0.020 54.900 54.840 0.067 0.000 0.845 212 L CB 0.499 42.561 42.059 0.005 0.000 1.119 212 L HN 0.705 nan 8.230 nan 0.000 0.464 213 K N 2.427 122.790 120.400 -0.061 0.000 2.103 213 K HA -0.076 9.251 4.320 8.344 0.000 0.204 213 K C 0.719 177.368 176.600 0.082 0.000 1.052 213 K CA 0.855 57.090 56.287 -0.087 0.000 0.945 213 K CB 0.245 32.376 32.500 -0.615 0.000 0.722 213 K HN 0.615 nan 8.250 nan 0.000 0.443 214 E N 2.359 122.554 120.200 -0.009 0.000 2.194 214 E HA 0.147 9.504 4.350 8.344 0.000 0.284 214 E C -2.378 174.251 176.600 0.047 0.000 1.035 214 E CA -2.715 53.694 56.400 0.015 0.000 0.836 214 E CB 0.969 30.648 29.700 -0.035 0.000 1.070 214 E HN 0.134 nan 8.360 nan 0.000 0.401 215 P HA 0.167 nan 4.420 nan 0.000 0.276 215 P C -0.247 177.083 177.300 0.050 0.000 1.252 215 P CA -0.270 62.852 63.100 0.037 0.000 0.802 215 P CB 0.815 32.511 31.700 -0.008 0.000 1.035 216 I N -2.548 118.053 120.570 0.051 0.000 2.822 216 I HA 0.584 9.760 4.170 8.344 0.000 0.312 216 I C -0.219 175.935 176.117 0.062 0.000 1.011 216 I CA -0.802 60.527 61.300 0.048 0.000 1.105 216 I CB 1.710 39.734 38.000 0.041 0.000 1.291 216 I HN 0.058 nan 8.210 nan 0.000 0.474 217 S N 2.603 118.335 115.700 0.055 0.000 2.509 217 S HA 0.738 10.215 4.470 8.344 0.000 0.297 217 S C -0.383 174.250 174.600 0.055 0.000 1.118 217 S CA -0.630 57.605 58.200 0.059 0.000 1.074 217 S CB 1.768 64.998 63.200 0.050 0.000 1.038 217 S HN 0.655 nan 8.310 nan 0.000 0.498 218 V N 0.416 120.366 119.914 0.060 0.000 3.007 218 V HA 0.857 9.984 4.120 8.344 0.000 0.311 218 V C 0.013 176.144 176.094 0.060 0.000 1.120 218 V CA -1.144 61.194 62.300 0.064 0.000 0.980 218 V CB 1.516 33.384 31.823 0.075 0.000 1.033 218 V HN 0.858 nan 8.190 nan 0.000 0.429 219 S N 1.535 117.270 115.700 0.057 0.000 2.614 219 S HA 0.285 9.761 4.470 8.344 0.000 0.265 219 S C 1.453 176.083 174.600 0.050 0.000 1.303 219 S CA 0.197 58.425 58.200 0.047 0.000 1.000 219 S CB 1.225 64.447 63.200 0.036 0.000 0.935 219 S HN 2.029 nan 8.310 nan 0.000 0.551 220 S N 0.113 115.837 115.700 0.040 0.000 2.399 220 S HA -0.210 9.266 4.470 8.344 0.000 0.231 220 S C 1.598 176.220 174.600 0.036 0.000 1.022 220 S CA 1.219 59.442 58.200 0.039 0.000 0.983 220 S CB -0.812 62.405 63.200 0.029 0.000 0.803 220 S HN 0.879 nan 8.310 nan 0.000 0.480 221 E N 1.043 121.259 120.200 0.027 0.000 2.106 221 E HA -0.172 9.185 4.350 8.344 0.000 0.192 221 E C 2.301 178.908 176.600 0.011 0.000 0.984 221 E CA 1.021 57.429 56.400 0.014 0.000 0.806 221 E CB -0.164 29.540 29.700 0.006 0.000 0.750 221 E HN 0.725 nan 8.360 nan 0.000 0.458 222 Q N -0.203 119.619 119.800 0.037 0.000 2.123 222 Q HA -0.097 9.250 4.340 8.344 0.000 0.199 222 Q C 2.305 178.395 176.000 0.151 0.000 0.966 222 Q CA 1.221 57.060 55.803 0.060 0.000 0.845 222 Q CB 0.235 29.038 28.738 0.108 0.000 0.907 222 Q HN 0.192 nan 8.270 nan 0.000 0.439 223 V N 1.236 121.238 119.914 0.146 0.000 2.295 223 V HA -0.264 8.863 4.120 8.344 0.000 0.246 223 V C 2.196 178.367 176.094 0.129 0.000 1.049 223 V CA 1.532 63.932 62.300 0.167 0.000 1.024 223 V CB -0.480 31.402 31.823 0.099 0.000 0.648 223 V HN 0.361 nan 8.190 nan 0.000 0.447 224 L N -0.228 121.034 121.223 0.064 0.000 2.079 224 L HA -0.256 9.091 4.340 8.344 0.000 0.210 224 L C 2.562 179.431 176.870 -0.002 0.000 1.081 224 L CA 2.018 56.876 54.840 0.031 0.000 0.752 224 L CB -0.579 41.488 42.059 0.013 0.000 0.896 224 L HN 0.318 nan 8.230 nan 0.000 0.433 225 K N 0.181 120.551 120.400 -0.051 0.000 2.057 225 K HA -0.161 9.165 4.320 8.344 0.000 0.207 225 K C 1.914 178.396 176.600 -0.198 0.000 1.049 225 K CA 1.550 57.741 56.287 -0.160 0.000 0.931 225 K CB -0.262 32.074 32.500 -0.273 0.000 0.714 225 K HN 0.063 nan 8.250 nan 0.000 0.440 226 F N 0.681 120.572 119.950 -0.098 0.000 2.234 226 F HA -0.040 9.510 4.527 8.373 0.000 0.299 226 F C 2.040 177.785 175.800 -0.090 0.000 1.087 226 F CA 0.971 58.896 58.000 -0.125 0.000 1.340 226 F CB 0.080 38.993 39.000 -0.145 0.000 1.031 226 F HN -0.052 nan 8.300 nan 0.000 0.500 227 R N 0.046 120.609 120.500 0.106 0.000 2.316 227 R HA -0.059 9.287 4.340 8.344 0.000 0.202 227 R C 1.501 177.795 176.300 -0.010 0.000 1.029 227 R CA 0.595 56.719 56.100 0.041 0.000 1.018 227 R CB -0.146 30.182 30.300 0.047 0.000 0.888 227 R HN 0.247 nan 8.270 nan 0.000 0.471 228 K N 0.258 120.643 120.400 -0.025 0.000 2.404 228 K HA 0.142 9.468 4.320 8.344 0.000 0.194 228 K C 0.298 176.866 176.600 -0.054 0.000 1.023 228 K CA -0.054 56.209 56.287 -0.041 0.000 1.094 228 K CB 0.318 32.789 32.500 -0.048 0.000 0.841 228 K HN 0.064 nan 8.250 nan 0.000 0.523 229 L N 1.542 122.730 121.223 -0.058 0.000 2.476 229 L HA -0.002 9.345 4.340 8.344 0.000 0.264 229 L C 0.080 176.884 176.870 -0.110 0.000 1.224 229 L CA -0.065 54.739 54.840 -0.060 0.000 0.821 229 L CB 0.232 42.280 42.059 -0.019 0.000 1.101 229 L HN 0.082 nan 8.230 nan 0.000 0.488 230 N N -0.128 118.518 118.700 -0.089 0.000 2.314 230 N HA 0.282 10.029 4.740 8.344 0.000 0.304 230 N C 0.184 175.662 175.510 -0.053 0.000 1.073 230 N CA -0.527 52.477 53.050 -0.077 0.000 0.822 230 N CB 1.432 39.913 38.487 -0.011 0.000 1.280 230 N HN 0.302 nan 8.380 nan 0.000 0.489 231 F N 0.315 120.269 119.950 0.006 0.000 2.187 231 F HA 0.014 9.542 4.527 8.335 0.000 0.295 231 F C 1.549 177.314 175.800 -0.059 0.000 1.091 231 F CA 0.461 58.449 58.000 -0.021 0.000 1.308 231 F CB -0.288 38.719 39.000 0.012 0.000 1.030 231 F HN 0.481 nan 8.300 nan 0.000 0.487 232 N N 0.751 119.555 118.700 0.173 0.000 2.326 232 N HA 0.135 9.882 4.740 8.344 0.000 0.239 232 N C 0.465 175.989 175.510 0.023 0.000 1.301 232 N CA 0.438 53.529 53.050 0.069 0.000 0.909 232 N CB 0.543 39.068 38.487 0.064 0.000 1.156 232 N HN 0.125 nan 8.380 nan 0.000 0.462 233 G N -0.885 107.916 108.800 0.001 0.000 2.522 233 G HA2 0.145 9.112 3.960 8.344 0.000 0.304 233 G HA3 0.145 9.112 3.960 8.344 0.000 0.304 233 G C -0.522 174.375 174.900 -0.004 0.000 1.210 233 G CA -0.604 44.489 45.100 -0.010 0.000 0.960 233 G HN 0.734 nan 8.290 nan 0.000 0.497 234 E N -0.749 119.446 120.200 -0.008 0.000 2.414 234 E HA 0.320 9.677 4.350 8.344 0.000 0.263 234 E C 1.384 177.982 176.600 -0.004 0.000 1.000 234 E CA 1.060 57.457 56.400 -0.005 0.000 0.914 234 E CB 0.172 29.867 29.700 -0.008 0.000 0.948 234 E HN 0.992 nan 8.360 nan 0.000 0.444 235 G N 3.446 112.245 108.800 -0.001 0.000 2.205 235 G HA2 -0.296 8.670 3.960 8.344 0.000 0.261 235 G HA3 -0.296 8.670 3.960 8.344 0.000 0.261 235 G C -0.055 174.846 174.900 0.002 0.000 0.980 235 G CA 0.543 45.642 45.100 -0.001 0.000 0.632 235 G HN 0.600 nan 8.290 nan 0.000 0.533 236 E N 1.001 121.203 120.200 0.004 0.000 2.250 236 E HA 0.464 9.821 4.350 8.344 0.000 0.269 236 E C -2.480 174.129 176.600 0.015 0.000 1.018 236 E CA -2.117 54.288 56.400 0.007 0.000 0.873 236 E CB 0.847 30.551 29.700 0.007 0.000 1.134 236 E HN 0.090 nan 8.360 nan 0.000 0.403 237 P HA -0.079 nan 4.420 nan 0.000 0.262 237 P C -0.550 176.772 177.300 0.037 0.000 1.182 237 P CA 0.338 63.452 63.100 0.025 0.000 0.761 237 P CB 0.348 32.063 31.700 0.025 0.000 0.795 238 E N 2.725 122.946 120.200 0.036 0.000 2.415 238 E HA -0.018 9.339 4.350 8.344 0.000 0.263 238 E C -0.598 176.045 176.600 0.071 0.000 0.995 238 E CA 0.187 56.614 56.400 0.045 0.000 0.915 238 E CB 0.270 29.989 29.700 0.031 0.000 0.951 238 E HN 0.372 nan 8.360 nan 0.000 0.449 239 E N 4.550 124.812 120.200 0.102 0.000 2.373 239 E HA 0.204 9.561 4.350 8.344 0.000 0.251 239 E C -0.808 175.883 176.600 0.152 0.000 0.923 239 E CA -0.400 56.106 56.400 0.177 0.000 0.798 239 E CB 1.141 31.000 29.700 0.264 0.000 1.303 239 E HN 0.504 nan 8.360 nan 0.000 0.412 240 L N 2.816 124.085 121.223 0.077 0.000 2.525 240 L HA 0.109 9.456 4.340 8.344 0.000 0.278 240 L C 0.812 177.509 176.870 -0.289 0.000 1.218 240 L CA 0.426 55.234 54.840 -0.052 0.000 0.878 240 L CB 0.225 42.278 42.059 -0.010 0.000 1.127 240 L HN 0.547 nan 8.230 nan 0.000 0.492 241 M N 5.758 125.021 119.600 -0.561 0.000 3.436 241 M HA 0.240 9.727 4.480 8.344 0.000 0.240 241 M C -0.701 175.296 176.300 -0.504 0.000 1.469 241 M CA -0.329 54.275 55.300 -1.160 0.000 1.622 241 M CB -0.286 31.855 32.600 -0.765 0.000 1.098 241 M HN 0.451 nan 8.290 nan 0.000 0.568 242 V N -0.627 119.141 119.914 -0.244 0.000 2.914 242 V HA 0.594 9.720 4.120 8.344 0.000 0.314 242 V C -0.128 176.078 176.094 0.186 0.000 1.084 242 V CA -0.871 61.449 62.300 0.034 0.000 0.963 242 V CB 1.892 33.760 31.823 0.076 0.000 1.025 242 V HN 0.636 nan 8.190 nan 0.000 0.432 243 D N 2.002 122.557 120.400 0.257 0.000 2.772 243 D HA -0.152 9.495 4.640 8.344 0.000 0.233 243 D C 0.215 176.455 176.300 -0.100 0.000 1.143 243 D CA 1.385 55.544 54.000 0.264 0.000 0.700 243 D CB -0.960 39.935 40.800 0.158 0.000 1.076 243 D HN 1.065 nan 8.370 nan 0.000 0.430 244 N N 0.643 119.320 118.700 -0.038 0.000 3.250 244 N HA 0.088 9.835 4.740 8.344 0.000 0.307 244 N C -0.135 175.157 175.510 -0.363 0.000 1.355 244 N CA -0.492 52.095 53.050 -0.772 0.000 1.192 244 N CB -0.527 37.850 38.487 -0.184 0.000 1.478 244 N HN 0.424 nan 8.380 nan 0.000 0.543 245 W N -0.423 120.768 121.300 -0.182 0.000 2.915 245 W HA 0.518 10.173 4.660 8.325 0.000 0.337 245 W C -0.581 176.111 176.519 0.290 0.000 1.102 245 W CA -1.049 56.378 57.345 0.137 0.000 1.224 245 W CB 0.795 30.311 29.460 0.092 0.000 1.416 245 W HN -0.088 nan 8.180 nan 0.000 0.503 246 R N 3.365 124.156 120.500 0.485 0.000 2.349 246 R HA 0.441 9.787 4.340 8.344 0.000 0.299 246 R C -2.216 174.264 176.300 0.300 0.000 1.027 246 R CA -1.375 54.881 56.100 0.260 0.000 0.958 246 R CB 1.271 31.728 30.300 0.262 0.000 1.047 246 R HN 0.114 nan 8.270 nan 0.000 0.468 247 P HA 0.087 nan 4.420 nan 0.000 0.274 247 P C -1.097 176.260 177.300 0.094 0.000 1.256 247 P CA -0.382 62.875 63.100 0.261 0.000 0.795 247 P CB 0.555 32.347 31.700 0.153 0.000 1.038 248 A N 1.587 124.442 122.820 0.058 0.000 2.540 248 A HA 0.102 9.428 4.320 8.344 0.000 0.239 248 A C 0.343 177.905 177.584 -0.036 0.000 1.061 248 A CA 0.294 52.314 52.037 -0.030 0.000 0.758 248 A CB -0.540 18.435 19.000 -0.041 0.000 0.991 248 A HN 0.401 nan 8.150 nan 0.000 0.502 249 Q N 1.071 120.839 119.800 -0.054 0.000 2.241 249 Q HA 0.460 9.806 4.340 8.344 0.000 0.262 249 Q C -2.498 173.476 176.000 -0.044 0.000 1.014 249 Q CA -2.088 53.693 55.803 -0.037 0.000 0.885 249 Q CB 0.113 28.844 28.738 -0.011 0.000 1.311 249 Q HN 0.491 nan 8.270 nan 0.000 0.461 250 P HA -0.032 nan 4.420 nan 0.000 0.263 250 P C 0.514 177.796 177.300 -0.030 0.000 1.195 250 P CA -0.049 63.033 63.100 -0.031 0.000 0.762 250 P CB 0.407 32.094 31.700 -0.021 0.000 0.799 251 L N 3.796 124.991 121.223 -0.048 0.000 2.141 251 L HA -0.079 9.267 4.340 8.344 0.000 0.209 251 L C 0.725 177.587 176.870 -0.013 0.000 1.094 251 L CA 1.397 56.204 54.840 -0.055 0.000 0.763 251 L CB -0.813 41.197 42.059 -0.080 0.000 0.908 251 L HN 0.345 nan 8.230 nan 0.000 0.437 252 K N 1.219 121.614 120.400 -0.008 0.000 3.148 252 K HA -0.272 9.055 4.320 8.344 0.000 0.267 252 K C 0.156 176.763 176.600 0.012 0.000 0.996 252 K CA 0.805 57.095 56.287 0.006 0.000 0.737 252 K CB -2.264 30.248 32.500 0.020 0.000 1.308 252 K HN 0.658 nan 8.250 nan 0.000 0.470 253 N N -1.420 117.281 118.700 0.001 0.000 2.753 253 N HA -0.196 9.551 4.740 8.344 0.000 0.251 253 N C 0.075 175.595 175.510 0.018 0.000 1.097 253 N CA 1.369 54.422 53.050 0.005 0.000 0.786 253 N CB -0.737 37.754 38.487 0.008 0.000 1.137 253 N HN 0.524 nan 8.380 nan 0.000 0.566 254 R N 0.527 121.043 120.500 0.026 0.000 2.679 254 R HA 0.186 9.533 4.340 8.344 0.000 0.269 254 R C 0.747 177.072 176.300 0.042 0.000 1.076 254 R CA -0.082 56.053 56.100 0.059 0.000 1.160 254 R CB 0.492 30.855 30.300 0.106 0.000 1.054 254 R HN 0.178 nan 8.270 nan 0.000 0.507 255 Q N 2.240 122.081 119.800 0.069 0.000 2.290 255 Q HA 0.309 9.656 4.340 8.344 0.000 0.259 255 Q C -1.105 174.954 176.000 0.098 0.000 0.941 255 Q CA -0.256 55.580 55.803 0.055 0.000 0.912 255 Q CB 0.981 29.746 28.738 0.046 0.000 1.244 255 Q HN 0.482 nan 8.270 nan 0.000 0.441 256 I N 4.696 125.306 120.570 0.067 0.000 2.315 256 I HA 0.320 9.497 4.170 8.344 0.000 0.291 256 I C -0.181 176.018 176.117 0.137 0.000 1.006 256 I CA -0.843 60.531 61.300 0.124 0.000 1.265 256 I CB 0.921 38.928 38.000 0.012 0.000 1.387 256 I HN 0.423 nan 8.210 nan 0.000 0.475 257 K N 5.214 125.728 120.400 0.189 0.000 2.138 257 K HA 0.722 10.049 4.320 8.344 0.000 0.263 257 K C -0.516 176.173 176.600 0.149 0.000 0.965 257 K CA -0.578 55.781 56.287 0.119 0.000 0.868 257 K CB 2.206 34.747 32.500 0.068 0.000 1.083 257 K HN 0.642 nan 8.250 nan 0.000 0.443 258 A N 0.805 123.618 122.820 -0.012 0.000 2.325 258 A HA 0.353 9.680 4.320 8.344 0.000 0.333 258 A C 0.879 178.243 177.584 -0.367 0.000 1.155 258 A CA -0.398 51.466 52.037 -0.290 0.000 0.814 258 A CB 0.642 19.278 19.000 -0.607 0.000 1.206 258 A HN 0.730 nan 8.150 nan 0.000 0.482 259 S N 0.488 115.863 115.700 -0.541 0.000 2.558 259 S HA 0.265 9.741 4.470 8.344 0.000 0.217 259 S C 0.145 174.753 174.600 0.013 0.000 0.975 259 S CA 0.188 58.131 58.200 -0.428 0.000 0.912 259 S CB -0.679 61.876 63.200 -1.076 0.000 0.776 259 S HN 0.984 nan 8.310 nan 0.000 0.526 260 F N -0.119 119.785 119.950 -0.076 0.000 2.593 260 F HA 0.820 10.351 4.527 8.339 0.000 0.320 260 F C -0.124 175.566 175.800 -0.183 0.000 1.060 260 F CA -1.783 56.151 58.000 -0.110 0.000 0.940 260 F CB 1.005 39.888 39.000 -0.196 0.000 1.268 260 F HN -0.320 nan 8.300 nan 0.000 0.475 261 K N 0.000 120.184 120.400 -0.360 0.000 2.780 261 K HA 0.000 9.327 4.320 8.344 0.000 0.191 261 K CA 0.000 55.977 56.287 -0.517 0.000 0.838 261 K CB 0.000 32.149 32.500 -0.586 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543