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 1yda_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 PGSETTPPLL 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 0.000 176.368 176.519 -0.252 0.000 1.175 5 W CA 0.000 57.233 57.345 -0.187 0.000 1.226 5 W CB 0.000 29.141 29.460 -0.531 0.000 1.126 6 G N 0.541 109.328 108.800 -0.021 0.000 2.364 6 G HA2 0.443 4.398 3.960 -0.008 0.000 0.286 6 G HA3 0.443 4.398 3.960 -0.008 0.000 0.286 6 G C -2.320 172.362 174.900 -0.363 0.000 1.241 6 G CA -0.558 44.291 45.100 -0.417 0.000 0.887 6 G HN 0.527 nan 8.290 nan 0.000 0.484 7 Y N 0.950 121.208 120.300 -0.071 0.000 2.713 7 Y HA 0.546 5.084 4.550 -0.020 0.000 0.269 7 Y C 1.190 177.018 175.900 -0.120 0.000 1.106 7 Y CA -0.084 58.002 58.100 -0.024 0.000 1.174 7 Y CB 1.119 39.551 38.460 -0.047 0.000 1.186 7 Y HN 0.709 nan 8.280 nan 0.000 0.555 8 G N -0.330 108.439 108.800 -0.051 0.000 2.552 8 G HA2 0.270 4.225 3.960 -0.008 0.000 0.324 8 G HA3 0.270 4.225 3.960 -0.008 0.000 0.324 8 G C 0.510 175.354 174.900 -0.093 0.000 1.217 8 G CA -0.560 44.499 45.100 -0.069 0.000 0.989 8 G HN 0.036 nan 8.290 nan 0.000 0.490 9 K N -0.851 119.447 120.400 -0.170 0.000 2.089 9 K HA -0.151 4.164 4.320 -0.008 0.000 0.210 9 K C 1.934 178.270 176.600 -0.440 0.000 1.048 9 K CA 2.025 58.111 56.287 -0.334 0.000 0.926 9 K CB -0.284 31.897 32.500 -0.531 0.000 0.714 9 K HN 0.677 nan 8.250 nan 0.000 0.448 10 H N -1.870 117.131 119.070 -0.115 0.000 2.595 10 H HA 0.156 4.706 4.556 -0.011 0.000 0.265 10 H C 0.416 175.385 175.328 -0.599 0.000 0.953 10 H CA 0.794 56.648 56.048 -0.322 0.000 1.197 10 H CB 0.298 29.949 29.762 -0.184 0.000 1.438 10 H HN 0.310 nan 8.280 nan 0.000 0.531 11 N N -0.075 118.488 118.700 -0.228 0.000 2.184 11 N HA 0.105 4.840 4.740 -0.008 0.000 0.234 11 N C 0.657 176.257 175.510 0.151 0.000 1.282 11 N CA 0.183 53.173 53.050 -0.100 0.000 0.877 11 N CB -0.004 38.447 38.487 -0.060 0.000 1.184 11 N HN 0.162 nan 8.380 nan 0.000 0.510 12 G N 1.398 110.263 108.800 0.110 0.000 2.653 12 G HA2 0.277 4.232 3.960 -0.008 0.000 0.265 12 G HA3 0.277 4.232 3.960 -0.008 0.000 0.265 12 G C -1.475 173.284 174.900 -0.235 0.000 1.237 12 G CA -1.032 44.113 45.100 0.075 0.000 0.946 12 G HN -0.061 nan 8.290 nan 0.000 0.522 13 P HA -0.155 nan 4.420 nan 0.000 0.217 13 P C 1.613 178.439 177.300 -0.790 0.000 1.151 13 P CA 1.527 63.655 63.100 -1.620 0.000 0.849 13 P CB 0.171 31.245 31.700 -1.044 0.000 0.787 14 E N -1.455 118.520 120.200 -0.376 0.000 2.526 14 E HA -0.174 4.172 4.350 -0.008 0.000 0.198 14 E C 0.782 177.249 176.600 -0.222 0.000 1.091 14 E CA 1.080 57.337 56.400 -0.238 0.000 0.880 14 E CB -1.015 28.553 29.700 -0.219 0.000 0.873 14 E HN 0.473 nan 8.360 nan 0.000 0.527 15 H N -1.776 117.230 119.070 -0.107 0.000 3.360 15 H HA 0.089 4.641 4.556 -0.006 0.000 0.262 15 H C 0.482 175.839 175.328 0.049 0.000 1.149 15 H CA -0.169 55.849 56.048 -0.048 0.000 1.181 15 H CB 0.137 29.914 29.762 0.024 0.000 1.564 15 H HN 0.172 nan 8.280 nan 0.000 0.565 16 W N 1.984 123.351 121.300 0.112 0.000 2.611 16 W HA -0.066 4.593 4.660 -0.002 0.000 0.251 16 W C 2.087 178.693 176.519 0.145 0.000 1.265 16 W CA 0.917 58.352 57.345 0.149 0.000 1.295 16 W CB -1.087 28.435 29.460 0.103 0.000 1.129 16 W HN 0.542 nan 8.180 nan 0.000 0.630 17 H N -0.656 118.573 119.070 0.266 0.000 2.491 17 H HA 0.018 4.570 4.556 -0.007 0.000 0.290 17 H C 1.720 177.106 175.328 0.098 0.000 1.050 17 H CA 1.632 57.777 56.048 0.162 0.000 1.309 17 H CB -0.551 29.257 29.762 0.076 0.000 1.392 17 H HN 0.003 nan 8.280 nan 0.000 0.554 18 K N 0.129 120.350 120.400 -0.297 0.000 2.103 18 K HA -0.077 4.238 4.320 -0.008 0.000 0.204 18 K C 1.133 177.642 176.600 -0.152 0.000 1.052 18 K CA 1.402 57.571 56.287 -0.198 0.000 0.945 18 K CB 0.213 32.572 32.500 -0.234 0.000 0.722 18 K HN 0.465 nan 8.250 nan 0.000 0.443 19 D N -0.704 119.553 120.400 -0.239 0.000 2.355 19 D HA 0.032 4.667 4.640 -0.008 0.000 0.206 19 D C -0.357 175.430 176.300 -0.855 0.000 1.010 19 D CA 0.618 54.278 54.000 -0.568 0.000 0.875 19 D CB 0.511 40.834 40.800 -0.795 0.000 0.966 19 D HN 0.031 nan 8.370 nan 0.000 0.512 20 F N 1.351 121.318 119.950 0.027 0.000 2.453 20 F HA 0.275 4.796 4.527 -0.010 0.000 0.358 20 F C -1.712 174.137 175.800 0.082 0.000 1.129 20 F CA -2.133 55.882 58.000 0.025 0.000 1.200 20 F CB 1.643 40.630 39.000 -0.021 0.000 1.431 20 F HN -0.208 nan 8.300 nan 0.000 0.503 21 P HA -0.120 nan 4.420 nan 0.000 0.226 21 P C 1.818 179.203 177.300 0.142 0.000 1.153 21 P CA 1.086 64.277 63.100 0.151 0.000 0.777 21 P CB 0.674 32.428 31.700 0.090 0.000 0.794 22 I N -0.221 120.438 120.570 0.148 0.000 3.010 22 I HA -0.177 3.988 4.170 -0.008 0.000 0.271 22 I C 2.038 178.231 176.117 0.128 0.000 1.293 22 I CA 0.456 61.827 61.300 0.118 0.000 1.452 22 I CB -0.208 37.855 38.000 0.106 0.000 1.082 22 I HN -0.113 nan 8.210 nan 0.000 0.484 23 A N 1.340 124.267 122.820 0.178 0.000 2.084 23 A HA -0.215 4.100 4.320 -0.008 0.000 0.221 23 A C 1.725 179.367 177.584 0.097 0.000 1.161 23 A CA 1.790 53.931 52.037 0.173 0.000 0.653 23 A CB -0.372 18.778 19.000 0.250 0.000 0.802 23 A HN 0.638 nan 8.150 nan 0.000 0.457 24 K N -0.720 119.721 120.400 0.069 0.000 2.896 24 K HA 0.410 4.725 4.320 -0.008 0.000 0.210 24 K C 0.554 177.169 176.600 0.025 0.000 1.116 24 K CA 0.045 56.345 56.287 0.021 0.000 1.050 24 K CB 0.215 32.695 32.500 -0.033 0.000 0.812 24 K HN 0.165 nan 8.250 nan 0.000 0.462 25 G N 1.537 110.366 108.800 0.048 0.000 2.516 25 G HA2 0.055 4.010 3.960 -0.008 0.000 0.276 25 G HA3 0.055 4.010 3.960 -0.008 0.000 0.276 25 G C 0.234 175.161 174.900 0.045 0.000 1.390 25 G CA -0.314 44.814 45.100 0.047 0.000 1.050 25 G HN 0.256 nan 8.290 nan 0.000 0.519 26 E N -0.279 119.951 120.200 0.049 0.000 2.028 26 E HA -0.047 4.298 4.350 -0.008 0.000 0.190 26 E C 1.582 178.224 176.600 0.071 0.000 0.984 26 E CA 1.115 57.545 56.400 0.051 0.000 0.800 26 E CB -0.073 29.657 29.700 0.049 0.000 0.758 26 E HN 0.569 nan 8.360 nan 0.000 0.448 27 R N 0.922 121.477 120.500 0.092 0.000 3.194 27 R HA 0.287 4.622 4.340 -0.008 0.000 0.306 27 R C -0.482 175.915 176.300 0.162 0.000 1.347 27 R CA -0.439 55.742 56.100 0.134 0.000 1.540 27 R CB 0.352 30.736 30.300 0.140 0.000 1.352 27 R HN -0.067 nan 8.270 nan 0.000 0.621 28 Q N 1.000 120.882 119.800 0.138 0.000 2.259 28 Q HA 0.347 4.682 4.340 -0.008 0.000 0.246 28 Q C -0.454 175.639 176.000 0.155 0.000 0.920 28 Q CA -0.202 55.682 55.803 0.135 0.000 0.895 28 Q CB 2.178 30.969 28.738 0.089 0.000 1.220 28 Q HN 0.385 nan 8.270 nan 0.000 0.439 29 S N 2.706 118.495 115.700 0.148 0.000 2.607 29 S HA 0.652 5.117 4.470 -0.008 0.000 0.303 29 S C -2.266 172.300 174.600 -0.057 0.000 1.086 29 S CA -1.129 57.103 58.200 0.053 0.000 0.995 29 S CB 1.917 65.158 63.200 0.068 0.000 1.084 29 S HN 0.459 nan 8.310 nan 0.000 0.507 30 P HA 0.545 nan 4.420 nan 0.000 0.293 30 P C -1.049 176.069 177.300 -0.303 0.000 1.304 30 P CA -0.456 62.262 63.100 -0.636 0.000 0.767 30 P CB 0.713 31.866 31.700 -0.911 0.000 1.247 31 V N -4.500 115.266 119.914 -0.247 0.000 3.159 31 V HA 0.529 4.644 4.120 -0.008 0.000 0.308 31 V C -0.935 175.099 176.094 -0.100 0.000 1.190 31 V CA -1.097 61.104 62.300 -0.165 0.000 1.037 31 V CB 1.444 33.079 31.823 -0.312 0.000 1.060 31 V HN 0.442 nan 8.190 nan 0.000 0.437 32 D N 1.120 121.447 120.400 -0.121 0.000 2.312 32 D HA 0.397 5.032 4.640 -0.008 0.000 0.252 32 D C -0.292 175.898 176.300 -0.183 0.000 1.150 32 D CA -0.061 53.870 54.000 -0.115 0.000 0.870 32 D CB 0.883 41.619 40.800 -0.106 0.000 1.153 32 D HN 0.646 nan 8.370 nan 0.000 0.457 33 I N 3.562 123.994 120.570 -0.229 0.000 2.291 33 I HA 0.095 4.260 4.170 -0.008 0.000 0.292 33 I C 0.119 176.027 176.117 -0.348 0.000 1.064 33 I CA -0.484 60.580 61.300 -0.393 0.000 1.269 33 I CB 0.752 38.358 38.000 -0.656 0.000 1.418 33 I HN 0.356 nan 8.210 nan 0.000 0.485 34 D N 5.114 125.360 120.400 -0.258 0.000 2.339 34 D HA 0.054 4.689 4.640 -0.008 0.000 0.241 34 D C 1.343 177.529 176.300 -0.189 0.000 1.183 34 D CA -0.289 53.611 54.000 -0.167 0.000 0.859 34 D CB 1.351 42.095 40.800 -0.093 0.000 1.067 34 D HN 0.624 nan 8.370 nan 0.000 0.484 35 T N 0.968 115.396 114.554 -0.210 0.000 2.995 35 T HA -0.128 4.217 4.350 -0.008 0.000 0.269 35 T C 1.393 175.937 174.700 -0.260 0.000 1.091 35 T CA 1.108 63.074 62.100 -0.224 0.000 1.128 35 T CB -0.358 68.383 68.868 -0.212 0.000 0.891 35 T HN 0.512 nan 8.240 nan 0.000 0.492 36 H N 0.408 119.470 119.070 -0.014 0.000 2.525 36 H HA 0.192 4.743 4.556 -0.008 0.000 0.275 36 H C 1.787 177.105 175.328 -0.016 0.000 0.984 36 H CA 1.124 57.167 56.048 -0.007 0.000 1.264 36 H CB 0.309 30.066 29.762 -0.009 0.000 1.432 36 H HN 0.321 nan 8.280 nan 0.000 0.549 37 T N 0.060 114.647 114.554 0.054 0.000 3.107 37 T HA 0.275 4.620 4.350 -0.008 0.000 0.249 37 T C 0.795 175.491 174.700 -0.006 0.000 1.096 37 T CA 0.178 62.289 62.100 0.018 0.000 1.012 37 T CB 0.011 68.876 68.868 -0.004 0.000 0.977 37 T HN 0.299 nan 8.240 nan 0.000 0.527 38 A N 2.061 124.867 122.820 -0.023 0.000 2.409 38 A HA 0.364 4.679 4.320 -0.008 0.000 0.267 38 A C 0.533 178.130 177.584 0.021 0.000 1.127 38 A CA -0.309 51.723 52.037 -0.007 0.000 0.795 38 A CB 0.242 19.246 19.000 0.006 0.000 1.061 38 A HN -0.020 nan 8.150 nan 0.000 0.502 39 K N 3.009 123.431 120.400 0.036 0.000 2.278 39 K HA 0.046 4.361 4.320 -0.008 0.000 0.289 39 K C -0.798 175.841 176.600 0.064 0.000 1.080 39 K CA -0.161 56.150 56.287 0.040 0.000 0.934 39 K CB -0.027 32.489 32.500 0.027 0.000 1.093 39 K HN 0.659 nan 8.250 nan 0.000 0.459 40 Y N 3.633 123.881 120.300 -0.088 0.000 2.713 40 Y HA -0.063 4.482 4.550 -0.008 0.000 0.341 40 Y C -0.356 175.501 175.900 -0.071 0.000 1.167 40 Y CA -0.600 57.427 58.100 -0.122 0.000 1.503 40 Y CB -0.019 38.368 38.460 -0.122 0.000 1.199 40 Y HN 0.430 nan 8.280 nan 0.000 0.525 41 D N 9.415 129.765 120.400 -0.084 0.000 2.460 41 D HA 0.286 4.921 4.640 -0.008 0.000 0.232 41 D C -2.306 173.794 176.300 -0.334 0.000 1.079 41 D CA -2.530 51.319 54.000 -0.250 0.000 0.864 41 D CB 1.356 42.118 40.800 -0.065 0.000 1.048 41 D HN 0.373 nan 8.370 nan 0.000 0.523 42 P HA -0.011 nan 4.420 nan 0.000 0.258 42 P C 0.328 177.563 177.300 -0.107 0.000 1.319 42 P CA 0.223 63.146 63.100 -0.295 0.000 0.785 42 P CB -0.122 31.349 31.700 -0.382 0.000 1.252 43 S N -1.999 113.654 115.700 -0.079 0.000 2.540 43 S HA 0.138 4.604 4.470 -0.008 0.000 0.218 43 S C 0.636 175.248 174.600 0.019 0.000 0.977 43 S CA -0.381 57.804 58.200 -0.024 0.000 0.918 43 S CB -0.422 62.762 63.200 -0.027 0.000 0.806 43 S HN -0.022 nan 8.310 nan 0.000 0.496 44 L N 3.264 124.510 121.223 0.039 0.000 2.369 44 L HA 0.376 4.712 4.340 -0.008 0.000 0.279 44 L C 0.295 177.235 176.870 0.116 0.000 1.108 44 L CA 0.195 55.095 54.840 0.100 0.000 0.852 44 L CB 0.186 42.303 42.059 0.096 0.000 1.169 44 L HN 0.134 nan 8.230 nan 0.000 0.452 45 K N 5.992 126.459 120.400 0.113 0.000 2.336 45 K HA 0.182 4.497 4.320 -0.008 0.000 0.262 45 K C -2.093 174.595 176.600 0.146 0.000 0.992 45 K CA -1.194 55.149 56.287 0.093 0.000 0.927 45 K CB 0.138 32.667 32.500 0.049 0.000 0.956 45 K HN 0.438 nan 8.250 nan 0.000 0.495 46 P HA 0.003 nan 4.420 nan 0.000 0.272 46 P C -0.540 176.776 177.300 0.027 0.000 1.223 46 P CA 0.012 63.171 63.100 0.100 0.000 0.784 46 P CB 0.545 32.270 31.700 0.043 0.000 0.923 47 L N 1.314 122.529 121.223 -0.014 0.000 2.426 47 L HA 0.145 4.480 4.340 -0.008 0.000 0.271 47 L C 1.074 177.860 176.870 -0.140 0.000 1.169 47 L CA 0.249 54.994 54.840 -0.157 0.000 0.836 47 L CB 0.613 42.527 42.059 -0.241 0.000 1.112 47 L HN 0.421 nan 8.230 nan 0.000 0.465 48 S N 2.771 118.369 115.700 -0.170 0.000 2.577 48 S HA 0.382 4.848 4.470 -0.008 0.000 0.294 48 S C -0.605 173.863 174.600 -0.218 0.000 1.161 48 S CA -0.603 57.505 58.200 -0.154 0.000 1.143 48 S CB 0.576 63.709 63.200 -0.111 0.000 0.991 48 S HN 0.281 nan 8.310 nan 0.000 0.475 49 V N 5.188 124.936 119.914 -0.276 0.000 2.320 49 V HA 0.355 4.470 4.120 -0.008 0.000 0.265 49 V C -0.038 175.828 176.094 -0.380 0.000 1.048 49 V CA -0.389 61.629 62.300 -0.471 0.000 0.865 49 V CB 1.025 32.515 31.823 -0.554 0.000 1.043 49 V HN 0.841 nan 8.190 nan 0.000 0.474 50 S N 5.733 121.287 115.700 -0.243 0.000 2.567 50 S HA 0.439 4.904 4.470 -0.008 0.000 0.262 50 S C -0.367 174.318 174.600 0.141 0.000 1.237 50 S CA -0.391 57.774 58.200 -0.057 0.000 1.093 50 S CB 0.008 63.196 63.200 -0.020 0.000 1.095 50 S HN 0.618 nan 8.310 nan 0.000 0.489 51 Y N 1.983 122.268 120.300 -0.025 0.000 2.736 51 Y HA 0.211 4.758 4.550 -0.006 0.000 0.293 51 Y C 1.138 177.035 175.900 -0.005 0.000 1.062 51 Y CA -1.833 56.254 58.100 -0.022 0.000 1.247 51 Y CB -0.272 38.167 38.460 -0.033 0.000 1.200 51 Y HN 0.609 nan 8.280 nan 0.000 0.552 52 D N -1.561 118.918 120.400 0.131 0.000 2.369 52 D HA 0.001 4.636 4.640 -0.008 0.000 0.211 52 D C 0.831 177.170 176.300 0.065 0.000 1.077 52 D CA 0.309 54.355 54.000 0.076 0.000 0.842 52 D CB 0.507 41.333 40.800 0.043 0.000 0.947 52 D HN 0.141 nan 8.370 nan 0.000 0.509 53 Q N 0.807 120.652 119.800 0.076 0.000 2.141 53 Q HA 0.392 4.727 4.340 -0.008 0.000 0.248 53 Q C -0.673 175.378 176.000 0.084 0.000 0.834 53 Q CA -0.467 55.375 55.803 0.065 0.000 1.096 53 Q CB 0.852 29.622 28.738 0.053 0.000 1.189 53 Q HN 0.281 nan 8.270 nan 0.000 0.471 54 A N 0.221 123.103 122.820 0.103 0.000 2.488 54 A HA 0.429 4.744 4.320 -0.008 0.000 0.249 54 A C -0.075 177.636 177.584 0.212 0.000 1.083 54 A CA 0.202 52.338 52.037 0.165 0.000 0.768 54 A CB 0.242 19.337 19.000 0.159 0.000 1.017 54 A HN 0.222 nan 8.150 nan 0.000 0.496 55 T N 3.016 117.717 114.554 0.246 0.000 2.929 55 T HA 0.397 4.742 4.350 -0.008 0.000 0.331 55 T C 0.481 175.225 174.700 0.073 0.000 1.120 55 T CA -0.062 62.124 62.100 0.143 0.000 0.973 55 T CB 0.067 68.996 68.868 0.102 0.000 1.036 55 T HN 0.853 nan 8.240 nan 0.000 0.502 56 S N 3.562 119.177 115.700 -0.141 0.000 2.565 56 S HA 0.436 4.901 4.470 -0.008 0.000 0.276 56 S C 0.967 175.419 174.600 -0.246 0.000 1.326 56 S CA -0.858 57.004 58.200 -0.564 0.000 1.045 56 S CB 0.864 63.738 63.200 -0.544 0.000 0.918 56 S HN 0.570 nan 8.310 nan 0.000 0.505 57 L N 1.357 122.442 121.223 -0.231 0.000 2.349 57 L HA 0.366 4.701 4.340 -0.008 0.000 0.200 57 L C 1.009 177.852 176.870 -0.044 0.000 1.064 57 L CA 0.155 54.938 54.840 -0.095 0.000 0.821 57 L CB -0.063 41.958 42.059 -0.063 0.000 1.027 57 L HN 0.895 nan 8.230 nan 0.000 0.476 58 R N -0.975 119.495 120.500 -0.051 0.000 2.752 58 R HA 0.562 4.897 4.340 -0.008 0.000 0.277 58 R C -1.490 174.748 176.300 -0.103 0.000 1.024 58 R CA -0.739 55.356 56.100 -0.009 0.000 0.866 58 R CB 1.504 31.783 30.300 -0.036 0.000 1.278 58 R HN -0.063 nan 8.270 nan 0.000 0.473 59 I N 1.228 121.689 120.570 -0.183 0.000 2.730 59 I HA 0.726 4.891 4.170 -0.008 0.000 0.298 59 I C -1.715 174.286 176.117 -0.193 0.000 1.089 59 I CA -1.387 59.730 61.300 -0.305 0.000 1.041 59 I CB 2.079 39.683 38.000 -0.661 0.000 1.235 59 I HN 0.763 nan 8.210 nan 0.000 0.423 60 L N 4.007 125.149 121.223 -0.136 0.000 2.545 60 L HA 0.617 4.952 4.340 -0.008 0.000 0.258 60 L C -1.790 175.046 176.870 -0.057 0.000 0.942 60 L CA -0.822 53.961 54.840 -0.095 0.000 0.855 60 L CB 1.732 43.743 42.059 -0.080 0.000 1.374 60 L HN 0.548 nan 8.230 nan 0.000 0.411 61 N N 1.951 120.618 118.700 -0.055 0.000 2.425 61 N HA 0.281 5.016 4.740 -0.008 0.000 0.268 61 N C -0.333 175.138 175.510 -0.064 0.000 0.991 61 N CA -0.426 52.607 53.050 -0.029 0.000 0.931 61 N CB 1.322 39.793 38.487 -0.027 0.000 1.130 61 N HN 0.888 nan 8.380 nan 0.000 0.493 62 N N 2.930 121.553 118.700 -0.128 0.000 2.235 62 N HA 0.201 4.936 4.740 -0.008 0.000 0.209 62 N C 1.007 176.438 175.510 -0.131 0.000 1.122 62 N CA 0.278 53.230 53.050 -0.163 0.000 0.845 62 N CB 0.228 38.552 38.487 -0.273 0.000 1.004 62 N HN 0.720 nan 8.380 nan 0.000 0.499 63 G N 0.699 109.469 108.800 -0.049 0.000 2.258 63 G HA2 -0.318 3.637 3.960 -0.008 0.000 0.233 63 G HA3 -0.318 3.637 3.960 -0.008 0.000 0.233 63 G C 0.720 175.773 174.900 0.256 0.000 1.006 63 G CA 0.432 45.585 45.100 0.088 0.000 0.620 63 G HN 0.672 nan 8.290 nan 0.000 0.511 64 H N -0.544 118.610 119.070 0.140 0.000 3.440 64 H HA 0.730 5.287 4.556 0.001 0.000 0.259 64 H C 0.807 176.232 175.328 0.161 0.000 1.120 64 H CA 1.077 57.286 56.048 0.269 0.000 1.191 64 H CB 0.324 30.221 29.762 0.226 0.000 1.537 64 H HN 1.546 nan 8.280 nan 0.000 0.547 65 A N 1.013 123.763 122.820 -0.116 0.000 2.438 65 A HA 0.458 4.773 4.320 -0.008 0.000 0.301 65 A C -1.839 175.730 177.584 -0.025 0.000 1.101 65 A CA -0.759 51.259 52.037 -0.032 0.000 0.621 65 A CB 0.244 19.174 19.000 -0.116 0.000 1.350 65 A HN 0.204 nan 8.150 nan 0.000 0.496 66 F N 0.070 120.034 119.950 0.024 0.000 2.458 66 F HA 0.782 5.291 4.527 -0.030 0.000 0.330 66 F C -0.257 175.510 175.800 -0.054 0.000 1.082 66 F CA -0.858 57.088 58.000 -0.090 0.000 0.995 66 F CB 1.214 40.104 39.000 -0.183 0.000 1.170 66 F HN 0.482 nan 8.300 nan 0.000 0.478 67 N N 1.816 120.515 118.700 -0.003 0.000 2.399 67 N HA 0.467 5.202 4.740 -0.008 0.000 0.284 67 N C -1.686 173.723 175.510 -0.169 0.000 1.025 67 N CA -0.932 52.083 53.050 -0.059 0.000 0.885 67 N CB 2.563 41.036 38.487 -0.024 0.000 1.339 67 N HN 0.417 nan 8.380 nan 0.000 0.487 68 V N 2.355 122.027 119.914 -0.404 0.000 2.432 68 V HA 0.114 4.229 4.120 -0.008 0.000 0.271 68 V C 0.312 176.240 176.094 -0.277 0.000 1.046 68 V CA -0.094 61.902 62.300 -0.507 0.000 0.945 68 V CB 0.538 31.761 31.823 -0.999 0.000 0.992 68 V HN 0.648 nan 8.190 nan 0.000 0.471 69 E N 3.870 123.947 120.200 -0.205 0.000 2.250 69 E HA 0.660 5.005 4.350 -0.008 0.000 0.269 69 E C -1.384 175.110 176.600 -0.177 0.000 1.018 69 E CA -0.417 55.949 56.400 -0.056 0.000 0.873 69 E CB 1.809 31.480 29.700 -0.048 0.000 1.134 69 E HN 0.492 nan 8.360 nan 0.000 0.403 70 F N 0.224 120.182 119.950 0.014 0.000 2.599 70 F HA 0.134 4.656 4.527 -0.008 0.000 0.311 70 F C -0.260 175.571 175.800 0.051 0.000 1.076 70 F CA -1.080 56.941 58.000 0.036 0.000 0.937 70 F CB 1.636 40.651 39.000 0.025 0.000 1.282 70 F HN 0.304 nan 8.300 nan 0.000 0.460 71 D N 1.632 122.178 120.400 0.244 0.000 2.435 71 D HA 0.094 4.729 4.640 -0.008 0.000 0.230 71 D C -0.105 176.314 176.300 0.199 0.000 1.215 71 D CA -0.200 53.906 54.000 0.177 0.000 0.947 71 D CB 0.010 40.883 40.800 0.122 0.000 1.048 71 D HN 0.450 nan 8.370 nan 0.000 0.512 72 D N 1.147 121.689 120.400 0.236 0.000 2.881 72 D HA -0.027 4.608 4.640 -0.008 0.000 0.240 72 D C 0.675 177.150 176.300 0.293 0.000 1.249 72 D CA -0.328 53.840 54.000 0.281 0.000 0.839 72 D CB -0.212 40.870 40.800 0.469 0.000 1.042 72 D HN 0.150 nan 8.370 nan 0.000 0.475 73 S N -1.470 114.345 115.700 0.193 0.000 2.548 73 S HA 0.091 4.556 4.470 -0.008 0.000 0.215 73 S C 0.686 175.366 174.600 0.134 0.000 0.976 73 S CA -0.217 58.084 58.200 0.168 0.000 0.908 73 S CB 0.060 63.329 63.200 0.116 0.000 0.781 73 S HN 0.318 nan 8.310 nan 0.000 0.519 74 Q N 0.227 120.092 119.800 0.109 0.000 2.435 74 Q HA 0.280 4.615 4.340 -0.008 0.000 0.282 74 Q C -2.023 174.003 176.000 0.044 0.000 1.020 74 Q CA -0.800 55.043 55.803 0.067 0.000 0.820 74 Q CB 1.537 30.309 28.738 0.057 0.000 1.436 74 Q HN 0.122 nan 8.270 nan 0.000 0.395 75 D N 2.292 122.700 120.400 0.012 0.000 2.398 75 D HA 0.066 4.701 4.640 -0.008 0.000 0.250 75 D C 0.151 176.462 176.300 0.020 0.000 1.287 75 D CA 0.630 54.625 54.000 -0.008 0.000 0.992 75 D CB 0.698 41.484 40.800 -0.025 0.000 1.071 75 D HN 0.331 nan 8.370 nan 0.000 0.514 76 K N 0.562 120.983 120.400 0.035 0.000 2.380 76 K HA 0.256 4.571 4.320 -0.008 0.000 0.200 76 K C 0.390 177.029 176.600 0.065 0.000 1.201 76 K CA 0.045 56.364 56.287 0.054 0.000 0.916 76 K CB 0.935 33.478 32.500 0.073 0.000 1.187 76 K HN 0.214 nan 8.250 nan 0.000 0.498 77 A N 1.937 124.786 122.820 0.048 0.000 2.340 77 A HA 0.551 4.866 4.320 -0.008 0.000 0.297 77 A C -0.632 177.043 177.584 0.152 0.000 1.195 77 A CA -0.619 51.470 52.037 0.087 0.000 0.769 77 A CB 0.642 19.502 19.000 -0.233 0.000 1.163 77 A HN 0.001 nan 8.150 nan 0.000 0.472 78 V N 0.446 120.498 119.914 0.230 0.000 3.040 78 V HA 0.738 4.854 4.120 -0.008 0.000 0.312 78 V C -0.532 175.633 176.094 0.118 0.000 1.115 78 V CA -0.961 61.438 62.300 0.164 0.000 0.998 78 V CB 1.921 33.766 31.823 0.037 0.000 1.042 78 V HN 0.747 nan 8.190 nan 0.000 0.433 79 L N 2.791 124.042 121.223 0.047 0.000 2.341 79 L HA 0.758 5.094 4.340 -0.008 0.000 0.278 79 L C -0.383 176.396 176.870 -0.150 0.000 1.005 79 L CA -0.350 54.380 54.840 -0.182 0.000 0.818 79 L CB 1.795 43.546 42.059 -0.513 0.000 1.259 79 L HN 1.106 nan 8.230 nan 0.000 0.418 80 K N 2.390 122.688 120.400 -0.171 0.000 2.428 80 K HA 0.865 5.180 4.320 -0.008 0.000 0.279 80 K C -0.173 176.332 176.600 -0.157 0.000 1.041 80 K CA -0.363 55.848 56.287 -0.127 0.000 0.887 80 K CB 1.519 33.986 32.500 -0.055 0.000 1.535 80 K HN 0.653 nan 8.250 nan 0.000 0.417 81 G N -0.644 108.089 108.800 -0.112 0.000 2.568 81 G HA2 0.192 4.147 3.960 -0.008 0.000 0.222 81 G HA3 0.192 4.147 3.960 -0.008 0.000 0.222 81 G C 0.584 175.409 174.900 -0.124 0.000 1.321 81 G CA 0.266 45.308 45.100 -0.097 0.000 0.893 81 G HN 1.698 nan 8.290 nan 0.000 0.569 82 G N -0.073 108.670 108.800 -0.094 0.000 2.627 82 G HA2 -0.090 3.865 3.960 -0.008 0.000 0.312 82 G HA3 -0.090 3.865 3.960 -0.008 0.000 0.312 82 G C -0.114 174.789 174.900 0.005 0.000 1.299 82 G CA 1.980 47.043 45.100 -0.063 0.000 0.989 82 G HN 1.569 nan 8.290 nan 0.000 0.547 83 P HA 0.141 nan 4.420 nan 0.000 0.242 83 P C 0.687 177.963 177.300 -0.040 0.000 1.197 83 P CA 0.520 63.629 63.100 0.016 0.000 0.765 83 P CB -0.041 31.691 31.700 0.054 0.000 0.936 84 L N 0.956 122.113 121.223 -0.109 0.000 2.326 84 L HA 0.296 4.631 4.340 -0.008 0.000 0.278 84 L C 0.457 177.335 176.870 0.013 0.000 1.092 84 L CA -0.183 54.592 54.840 -0.108 0.000 0.810 84 L CB 0.493 42.378 42.059 -0.291 0.000 1.153 84 L HN -0.209 nan 8.230 nan 0.000 0.439 85 D N 3.304 123.759 120.400 0.092 0.000 2.303 85 D HA 0.523 5.158 4.640 -0.008 0.000 0.236 85 D C 0.413 176.780 176.300 0.111 0.000 1.068 85 D CA 0.312 54.355 54.000 0.072 0.000 0.830 85 D CB 2.036 42.865 40.800 0.049 0.000 1.109 85 D HN 0.767 nan 8.370 nan 0.000 0.496 86 G N 2.075 110.913 108.800 0.062 0.000 2.631 86 G HA2 -0.160 3.795 3.960 -0.008 0.000 0.504 86 G HA3 -0.160 3.795 3.960 -0.008 0.000 0.504 86 G C -0.518 174.439 174.900 0.096 0.000 1.306 86 G CA -0.965 44.147 45.100 0.021 0.000 0.897 86 G HN 0.382 nan 8.290 nan 0.000 0.520 87 T N 0.889 115.436 114.554 -0.011 0.000 2.767 87 T HA 0.578 4.923 4.350 -0.008 0.000 0.288 87 T C -0.917 173.740 174.700 -0.071 0.000 0.963 87 T CA 0.086 62.184 62.100 -0.004 0.000 1.019 87 T CB 1.071 69.891 68.868 -0.080 0.000 0.923 87 T HN 0.479 nan 8.240 nan 0.000 0.468 88 Y N 2.106 122.303 120.300 -0.172 0.000 2.334 88 Y HA 0.383 4.928 4.550 -0.009 0.000 0.336 88 Y C 0.976 176.773 175.900 -0.173 0.000 0.960 88 Y CA -1.100 56.889 58.100 -0.186 0.000 1.164 88 Y CB 0.886 39.263 38.460 -0.139 0.000 1.155 88 Y HN 0.387 nan 8.280 nan 0.000 0.478 89 R N 2.836 123.117 120.500 -0.366 0.000 2.401 89 R HA 0.161 4.496 4.340 -0.008 0.000 0.299 89 R C -0.577 175.620 176.300 -0.171 0.000 1.064 89 R CA -0.730 55.148 56.100 -0.370 0.000 1.000 89 R CB 0.520 30.353 30.300 -0.778 0.000 0.973 89 R HN 0.529 nan 8.270 nan 0.000 0.438 90 L N 5.076 126.228 121.223 -0.119 0.000 2.477 90 L HA 0.016 4.351 4.340 -0.008 0.000 0.272 90 L C 0.641 177.454 176.870 -0.094 0.000 1.157 90 L CA 0.886 55.515 54.840 -0.351 0.000 0.889 90 L CB 0.383 42.060 42.059 -0.636 0.000 1.158 90 L HN 0.767 nan 8.230 nan 0.000 0.473 91 I N 2.754 123.352 120.570 0.047 0.000 3.445 91 I HA 0.146 4.312 4.170 -0.008 0.000 0.288 91 I C -0.218 176.029 176.117 0.216 0.000 1.198 91 I CA 0.147 61.583 61.300 0.226 0.000 1.417 91 I CB 0.275 38.484 38.000 0.348 0.000 1.205 91 I HN 0.914 nan 8.210 nan 0.000 0.448 92 Q N 0.312 120.210 119.800 0.165 0.000 2.776 92 Q HA 0.361 4.696 4.340 -0.008 0.000 0.289 92 Q C -1.261 174.869 176.000 0.217 0.000 0.912 92 Q CA -0.812 55.137 55.803 0.242 0.000 0.789 92 Q CB 1.210 30.039 28.738 0.152 0.000 1.498 92 Q HN 0.141 nan 8.270 nan 0.000 0.408 93 F N -1.108 118.926 119.950 0.141 0.000 2.599 93 F HA 0.937 5.463 4.527 -0.001 0.000 0.311 93 F C -1.107 174.658 175.800 -0.058 0.000 1.076 93 F CA -0.592 57.370 58.000 -0.063 0.000 0.937 93 F CB 1.888 40.867 39.000 -0.035 0.000 1.282 93 F HN 0.854 nan 8.300 nan 0.000 0.460 94 H N -0.371 118.852 119.070 0.255 0.000 2.948 94 H HA 0.608 5.163 4.556 -0.003 0.000 0.315 94 H C -2.180 173.138 175.328 -0.017 0.000 1.360 94 H CA -1.006 55.074 56.048 0.054 0.000 1.125 94 H CB 1.729 31.490 29.762 -0.002 0.000 1.844 94 H HN 0.646 nan 8.280 nan 0.000 0.529 95 F N -0.251 119.726 119.950 0.044 0.000 2.639 95 F HA 0.512 5.030 4.527 -0.014 0.000 0.339 95 F C 0.254 176.125 175.800 0.117 0.000 1.071 95 F CA -0.569 57.557 58.000 0.209 0.000 0.994 95 F CB 1.703 40.903 39.000 0.333 0.000 1.341 95 F HN 0.410 nan 8.300 nan 0.000 0.498 96 H N -0.224 119.238 119.070 0.654 0.000 2.759 96 H HA 0.321 4.876 4.556 -0.001 0.000 0.354 96 H C -1.609 174.067 175.328 0.580 0.000 1.074 96 H CA -0.921 55.374 56.048 0.412 0.000 1.226 96 H CB 2.024 32.011 29.762 0.376 0.000 1.648 96 H HN 0.785 nan 8.280 nan 0.000 0.529 97 W N 1.582 123.155 121.300 0.455 0.000 3.047 97 W HA 0.705 5.349 4.660 -0.027 0.000 0.341 97 W C -0.718 176.061 176.519 0.432 0.000 1.225 97 W CA -1.379 56.207 57.345 0.401 0.000 1.150 97 W CB 0.590 30.298 29.460 0.414 0.000 1.470 97 W HN 0.684 nan 8.180 nan 0.000 0.578 98 G N -0.239 108.888 108.800 0.546 0.000 2.552 98 G HA2 0.426 4.381 3.960 -0.008 0.000 0.324 98 G HA3 0.426 4.381 3.960 -0.008 0.000 0.324 98 G C 0.259 175.417 174.900 0.430 0.000 1.217 98 G CA -0.443 44.943 45.100 0.477 0.000 0.989 98 G HN 0.833 nan 8.290 nan 0.000 0.490 99 S N -1.141 114.759 115.700 0.334 0.000 2.496 99 S HA 0.212 4.677 4.470 -0.008 0.000 0.224 99 S C 0.715 175.439 174.600 0.207 0.000 0.996 99 S CA 0.250 58.607 58.200 0.262 0.000 0.927 99 S CB -0.178 63.146 63.200 0.207 0.000 0.774 99 S HN 0.230 nan 8.310 nan 0.000 0.524 100 L N 1.092 122.434 121.223 0.197 0.000 2.303 100 L HA 0.506 4.841 4.340 -0.008 0.000 0.256 100 L C -0.250 176.697 176.870 0.128 0.000 1.034 100 L CA -0.412 54.510 54.840 0.138 0.000 0.832 100 L CB 1.011 43.139 42.059 0.115 0.000 1.403 100 L HN -0.017 nan 8.230 nan 0.000 0.419 101 D N 0.423 120.875 120.400 0.086 0.000 2.336 101 D HA 0.071 4.706 4.640 -0.008 0.000 0.229 101 D C 1.437 177.769 176.300 0.053 0.000 1.061 101 D CA 0.490 54.534 54.000 0.073 0.000 0.875 101 D CB 0.475 41.304 40.800 0.049 0.000 0.904 101 D HN 0.803 nan 8.370 nan 0.000 0.525 102 G N 0.248 109.073 108.800 0.041 0.000 3.277 102 G HA2 0.085 4.040 3.960 -0.008 0.000 0.243 102 G HA3 0.085 4.040 3.960 -0.008 0.000 0.243 102 G C 0.388 175.270 174.900 -0.030 0.000 1.107 102 G CA -0.254 44.845 45.100 -0.002 0.000 0.771 102 G HN 0.238 nan 8.290 nan 0.000 0.544 103 Q N -2.510 117.287 119.800 -0.006 0.000 2.511 103 Q HA 0.688 5.023 4.340 -0.008 0.000 0.289 103 Q C 0.176 176.101 176.000 -0.124 0.000 1.021 103 Q CA -0.647 55.078 55.803 -0.130 0.000 0.785 103 Q CB 1.886 30.639 28.738 0.025 0.000 1.472 103 Q HN 0.306 nan 8.270 nan 0.000 0.411 104 G N 0.599 109.112 108.800 -0.478 0.000 3.876 104 G HA2 -0.168 3.787 3.960 -0.008 0.000 0.203 104 G HA3 -0.168 3.787 3.960 -0.008 0.000 0.203 104 G C 0.002 174.802 174.900 -0.167 0.000 1.162 104 G CA 0.025 45.029 45.100 -0.160 0.000 0.903 104 G HN 0.977 nan 8.290 nan 0.000 0.390 105 S N 0.956 116.601 115.700 -0.092 0.000 2.584 105 S HA 0.543 5.008 4.470 -0.008 0.000 0.270 105 S C 0.818 175.395 174.600 -0.038 0.000 1.346 105 S CA 0.582 58.851 58.200 0.115 0.000 1.018 105 S CB 2.017 65.458 63.200 0.401 0.000 0.899 105 S HN 0.437 nan 8.310 nan 0.000 0.542 106 E N 0.833 121.099 120.200 0.109 0.000 2.038 106 E HA 0.011 4.356 4.350 -0.008 0.000 0.190 106 E C -0.123 176.454 176.600 -0.038 0.000 0.967 106 E CA 0.581 57.000 56.400 0.033 0.000 0.816 106 E CB -0.198 29.487 29.700 -0.024 0.000 0.784 106 E HN 0.764 nan 8.360 nan 0.000 0.456 107 H N 0.728 119.851 119.070 0.088 0.000 2.629 107 H HA 0.123 4.674 4.556 -0.008 0.000 0.357 107 H C 0.074 175.567 175.328 0.275 0.000 1.121 107 H CA 0.288 56.406 56.048 0.116 0.000 1.406 107 H CB 0.925 30.757 29.762 0.116 0.000 1.456 107 H HN 0.053 nan 8.280 nan 0.000 0.579 108 T N -0.701 113.989 114.554 0.226 0.000 2.926 108 T HA 0.633 4.978 4.350 -0.008 0.000 0.289 108 T C -0.677 173.998 174.700 -0.042 0.000 1.054 108 T CA -1.010 61.118 62.100 0.047 0.000 1.015 108 T CB 1.396 70.227 68.868 -0.061 0.000 1.167 108 T HN 0.278 nan 8.240 nan 0.000 0.526 109 V N 1.903 121.715 119.914 -0.170 0.000 2.398 109 V HA 0.361 4.476 4.120 -0.008 0.000 0.282 109 V C -0.853 175.131 176.094 -0.184 0.000 1.014 109 V CA -0.656 61.516 62.300 -0.215 0.000 0.838 109 V CB 0.665 32.385 31.823 -0.171 0.000 1.018 109 V HN 1.086 nan 8.190 nan 0.000 0.432 110 D N 4.571 124.872 120.400 -0.165 0.000 2.746 110 D HA -0.154 4.481 4.640 -0.008 0.000 0.236 110 D C 0.983 177.217 176.300 -0.110 0.000 1.129 110 D CA 0.914 54.845 54.000 -0.114 0.000 0.691 110 D CB -0.474 40.279 40.800 -0.078 0.000 1.077 110 D HN 0.767 nan 8.370 nan 0.000 0.432 111 K N -2.727 117.602 120.400 -0.119 0.000 3.547 111 K HA -0.254 4.061 4.320 -0.008 0.000 0.309 111 K C 0.519 177.033 176.600 -0.143 0.000 1.324 111 K CA 1.213 57.434 56.287 -0.109 0.000 0.988 111 K CB -1.248 31.203 32.500 -0.081 0.000 1.261 111 K HN 0.575 nan 8.250 nan 0.000 0.444 112 K N 2.108 122.388 120.400 -0.200 0.000 2.249 112 K HA 0.196 4.511 4.320 -0.008 0.000 0.280 112 K C -0.436 175.953 176.600 -0.352 0.000 1.033 112 K CA -0.070 56.040 56.287 -0.294 0.000 0.946 112 K CB 0.615 32.882 32.500 -0.390 0.000 1.005 112 K HN -0.028 nan 8.250 nan 0.000 0.469 113 K N 3.221 123.421 120.400 -0.333 0.000 2.182 113 K HA 0.244 4.559 4.320 -0.008 0.000 0.262 113 K C -1.066 175.359 176.600 -0.292 0.000 0.957 113 K CA -0.656 55.471 56.287 -0.266 0.000 0.842 113 K CB 1.122 33.476 32.500 -0.244 0.000 1.099 113 K HN 0.386 nan 8.250 nan 0.000 0.438 114 Y N -0.144 120.089 120.300 -0.112 0.000 2.519 114 Y HA 0.238 4.783 4.550 -0.009 0.000 0.324 114 Y C 1.396 177.309 175.900 0.022 0.000 1.214 114 Y CA -0.357 57.720 58.100 -0.038 0.000 1.260 114 Y CB 1.183 39.654 38.460 0.017 0.000 1.311 114 Y HN 0.739 nan 8.280 nan 0.000 0.505 115 A N 0.811 123.776 122.820 0.242 0.000 2.024 115 A HA 0.278 4.593 4.320 -0.008 0.000 0.220 115 A C 0.812 178.540 177.584 0.241 0.000 1.164 115 A CA 1.894 54.040 52.037 0.180 0.000 0.643 115 A CB -0.633 18.445 19.000 0.130 0.000 0.806 115 A HN 0.849 nan 8.150 nan 0.000 0.451 116 A N -2.165 120.838 122.820 0.305 0.000 2.483 116 A HA 0.643 4.958 4.320 -0.008 0.000 0.294 116 A C -1.048 176.774 177.584 0.396 0.000 1.077 116 A CA -0.057 52.225 52.037 0.410 0.000 0.633 116 A CB 0.481 19.774 19.000 0.488 0.000 1.318 116 A HN 0.264 nan 8.150 nan 0.000 0.455 117 E N -0.092 120.352 120.200 0.406 0.000 2.291 117 E HA 0.481 4.826 4.350 -0.008 0.000 0.276 117 E C -1.998 174.596 176.600 -0.010 0.000 0.896 117 E CA -0.673 55.818 56.400 0.151 0.000 0.774 117 E CB 1.685 31.410 29.700 0.041 0.000 1.227 117 E HN 0.822 nan 8.360 nan 0.000 0.413 118 L N 4.664 125.755 121.223 -0.220 0.000 2.305 118 L HA 0.390 4.725 4.340 -0.008 0.000 0.281 118 L C -1.419 175.209 176.870 -0.403 0.000 1.085 118 L CA 0.128 54.631 54.840 -0.563 0.000 0.813 118 L CB 0.575 42.274 42.059 -0.599 0.000 1.157 118 L HN 0.602 nan 8.230 nan 0.000 0.436 119 H N 5.234 124.178 119.070 -0.209 0.000 2.727 119 H HA 0.498 5.047 4.556 -0.011 0.000 0.330 119 H C -1.043 174.143 175.328 -0.238 0.000 0.986 119 H CA -0.715 55.255 56.048 -0.131 0.000 1.251 119 H CB 1.285 31.035 29.762 -0.020 0.000 1.493 119 H HN 0.500 nan 8.280 nan 0.000 0.515 120 L N 4.318 125.550 121.223 0.015 0.000 2.262 120 L HA 0.305 4.641 4.340 -0.008 0.000 0.288 120 L C -0.383 176.477 176.870 -0.016 0.000 1.035 120 L CA -0.632 54.203 54.840 -0.008 0.000 0.820 120 L CB 1.019 43.114 42.059 0.060 0.000 1.204 120 L HN 0.368 nan 8.230 nan 0.000 0.424 121 V N 2.704 122.579 119.914 -0.065 0.000 2.567 121 V HA 0.398 4.513 4.120 -0.008 0.000 0.289 121 V C -0.530 175.541 176.094 -0.038 0.000 1.049 121 V CA -0.580 61.761 62.300 0.068 0.000 0.969 121 V CB 1.210 33.155 31.823 0.203 0.000 0.995 121 V HN 0.656 nan 8.190 nan 0.000 0.471 122 H N 2.763 121.935 119.070 0.171 0.000 2.806 122 H HA 0.573 5.125 4.556 -0.006 0.000 0.367 122 H C -0.907 174.608 175.328 0.312 0.000 1.136 122 H CA -0.724 55.434 56.048 0.185 0.000 1.178 122 H CB 1.370 31.200 29.762 0.112 0.000 1.718 122 H HN 0.788 nan 8.280 nan 0.000 0.540 123 W N 1.588 123.074 121.300 0.310 0.000 2.666 123 W HA 0.445 5.100 4.660 -0.008 0.000 0.334 123 W C -0.628 175.863 176.519 -0.047 0.000 1.051 123 W CA -0.882 56.556 57.345 0.155 0.000 1.224 123 W CB 0.990 30.544 29.460 0.156 0.000 1.405 123 W HN 0.477 nan 8.180 nan 0.000 0.513 124 N N 3.202 121.751 118.700 -0.253 0.000 2.440 124 N HA -0.022 4.713 4.740 -0.008 0.000 0.265 124 N C 0.584 175.900 175.510 -0.325 0.000 1.239 124 N CA 0.629 53.241 53.050 -0.729 0.000 0.909 124 N CB 0.940 38.962 38.487 -0.775 0.000 1.066 124 N HN 0.545 nan 8.380 nan 0.000 0.474 128 Y N 1.088 121.426 120.300 0.063 0.000 2.490 128 Y HA 0.319 4.864 4.550 -0.008 0.000 0.281 128 Y C 1.673 177.638 175.900 0.110 0.000 1.174 128 Y CA 0.901 59.045 58.100 0.073 0.000 1.295 128 Y CB 0.898 39.384 38.460 0.044 0.000 1.062 128 Y HN 0.492 nan 8.280 nan 0.000 0.522 129 G N 0.499 109.488 108.800 0.315 0.000 2.498 129 G HA2 -0.325 3.630 3.960 -0.008 0.000 0.229 129 G HA3 -0.325 3.630 3.960 -0.008 0.000 0.229 129 G C -0.115 174.858 174.900 0.121 0.000 1.156 129 G CA 0.540 45.779 45.100 0.232 0.000 0.680 129 G HN 0.528 nan 8.290 nan 0.000 0.512 130 D N -2.330 117.964 120.400 -0.177 0.000 2.653 130 D HA 0.509 5.144 4.640 -0.008 0.000 0.258 130 D C 0.434 176.244 176.300 -0.817 0.000 1.252 130 D CA -0.222 53.310 54.000 -0.779 0.000 0.777 130 D CB -0.130 40.469 40.800 -0.335 0.000 1.339 130 D HN 0.317 nan 8.370 nan 0.000 0.422 131 F N 1.043 120.278 119.950 -1.192 0.000 2.161 131 F HA 0.075 4.602 4.527 -0.001 0.000 0.300 131 F C 2.064 177.698 175.800 -0.276 0.000 1.089 131 F CA 2.314 59.921 58.000 -0.655 0.000 1.282 131 F CB -0.368 38.299 39.000 -0.555 0.000 1.010 131 F HN 0.533 nan 8.300 nan 0.000 0.485 132 G N 0.527 109.304 108.800 -0.039 0.000 2.446 132 G HA2 -0.253 3.702 3.960 -0.008 0.000 0.217 132 G HA3 -0.253 3.702 3.960 -0.008 0.000 0.217 132 G C 1.771 176.604 174.900 -0.111 0.000 1.168 132 G CA 0.775 45.865 45.100 -0.017 0.000 0.771 132 G HN 0.193 nan 8.290 nan 0.000 0.551 133 K N 0.885 121.213 120.400 -0.121 0.000 2.155 133 K HA 0.160 4.475 4.320 -0.008 0.000 0.203 133 K C 2.859 179.320 176.600 -0.231 0.000 1.052 133 K CA 0.984 57.198 56.287 -0.121 0.000 0.948 133 K CB -0.709 31.770 32.500 -0.035 0.000 0.728 133 K HN 0.261 nan 8.250 nan 0.000 0.448 134 A N 1.540 124.231 122.820 -0.215 0.000 1.940 134 A HA -0.133 4.182 4.320 -0.008 0.000 0.219 134 A C 2.078 179.430 177.584 -0.386 0.000 1.176 134 A CA 1.899 53.769 52.037 -0.278 0.000 0.631 134 A CB -0.768 18.186 19.000 -0.076 0.000 0.814 134 A HN 0.157 nan 8.150 nan 0.000 0.446 135 V N -2.623 117.044 119.914 -0.412 0.000 3.623 135 V HA 0.008 4.123 4.120 -0.008 0.000 0.274 135 V C 1.050 177.014 176.094 -0.217 0.000 1.244 135 V CA 1.143 63.254 62.300 -0.315 0.000 1.182 135 V CB -1.122 30.517 31.823 -0.307 0.000 0.925 135 V HN 0.594 nan 8.190 nan 0.000 0.462 136 Q N 0.315 119.966 119.800 -0.249 0.000 2.204 136 Q HA 0.313 4.648 4.340 -0.008 0.000 0.209 136 Q C -0.227 175.631 176.000 -0.237 0.000 0.861 136 Q CA -0.005 55.681 55.803 -0.195 0.000 0.971 136 Q CB 0.470 29.105 28.738 -0.171 0.000 1.095 136 Q HN 0.654 nan 8.270 nan 0.000 0.486 137 Q N -0.031 119.595 119.800 -0.289 0.000 2.359 137 Q HA 0.227 4.562 4.340 -0.008 0.000 0.274 137 Q C -2.113 173.799 176.000 -0.147 0.000 1.074 137 Q CA -1.853 53.769 55.803 -0.302 0.000 0.810 137 Q CB 1.945 30.270 28.738 -0.689 0.000 1.342 137 Q HN -0.072 nan 8.270 nan 0.000 0.427 138 P HA -0.095 nan 4.420 nan 0.000 0.225 138 P C 0.159 177.483 177.300 0.039 0.000 1.156 138 P CA 1.118 64.218 63.100 -0.000 0.000 0.787 138 P CB 0.445 32.157 31.700 0.020 0.000 0.802 139 D N -1.152 119.295 120.400 0.079 0.000 2.593 139 D HA 0.123 4.758 4.640 -0.008 0.000 0.241 139 D C 1.575 178.022 176.300 0.245 0.000 1.257 139 D CA -0.441 53.664 54.000 0.175 0.000 0.828 139 D CB -0.882 40.046 40.800 0.213 0.000 1.049 139 D HN 0.002 nan 8.370 nan 0.000 0.490 140 G N 0.355 109.212 108.800 0.095 0.000 2.422 140 G HA2 0.087 4.042 3.960 -0.008 0.000 0.218 140 G HA3 0.087 4.042 3.960 -0.008 0.000 0.218 140 G C 0.710 175.699 174.900 0.148 0.000 1.140 140 G CA 0.434 45.564 45.100 0.051 0.000 0.775 140 G HN 0.301 nan 8.290 nan 0.000 0.545 141 L N -0.970 120.367 121.223 0.192 0.000 2.327 141 L HA 0.776 5.111 4.340 -0.008 0.000 0.258 141 L C -0.730 176.243 176.870 0.171 0.000 1.024 141 L CA -1.218 53.759 54.840 0.228 0.000 0.825 141 L CB 2.475 44.554 42.059 0.034 0.000 1.386 141 L HN 0.016 nan 8.230 nan 0.000 0.417 142 A N 1.229 124.070 122.820 0.035 0.000 2.429 142 A HA 0.733 5.048 4.320 -0.008 0.000 0.289 142 A C -1.359 176.071 177.584 -0.258 0.000 1.043 142 A CA -0.410 51.441 52.037 -0.310 0.000 0.722 142 A CB 1.687 20.272 19.000 -0.693 0.000 1.243 142 A HN 0.314 nan 8.150 nan 0.000 0.415 143 V N 3.494 123.109 119.914 -0.498 0.000 2.409 143 V HA 0.405 4.520 4.120 -0.008 0.000 0.291 143 V C -0.087 175.834 176.094 -0.289 0.000 1.020 143 V CA -0.449 61.571 62.300 -0.466 0.000 0.848 143 V CB 1.529 32.709 31.823 -1.072 0.000 0.990 143 V HN 0.835 nan 8.190 nan 0.000 0.430 144 L N 4.643 125.840 121.223 -0.044 0.000 2.281 144 L HA 0.757 5.092 4.340 -0.008 0.000 0.285 144 L C 0.632 177.580 176.870 0.130 0.000 1.074 144 L CA 0.086 54.934 54.840 0.014 0.000 0.817 144 L CB 0.767 42.845 42.059 0.031 0.000 1.168 144 L HN 0.794 nan 8.230 nan 0.000 0.434 145 G N 6.145 115.060 108.800 0.193 0.000 2.415 145 G HA2 0.673 4.629 3.960 -0.008 0.000 0.327 145 G HA3 0.673 4.629 3.960 -0.008 0.000 0.327 145 G C -1.052 173.805 174.900 -0.071 0.000 1.182 145 G CA -0.464 44.763 45.100 0.212 0.000 0.924 145 G HN 0.548 nan 8.290 nan 0.000 0.470 146 I N 1.100 121.559 120.570 -0.185 0.000 2.569 146 I HA 0.320 4.485 4.170 -0.008 0.000 0.290 146 I C -1.013 174.973 176.117 -0.218 0.000 1.088 146 I CA -0.645 60.547 61.300 -0.180 0.000 1.047 146 I CB 2.397 40.342 38.000 -0.092 0.000 1.237 146 I HN 0.254 nan 8.210 nan 0.000 0.421 147 F N 5.707 125.610 119.950 -0.078 0.000 2.384 147 F HA 0.416 4.938 4.527 -0.008 0.000 0.338 147 F C -0.109 175.596 175.800 -0.159 0.000 1.103 147 F CA -0.418 57.466 58.000 -0.193 0.000 1.157 147 F CB 0.898 39.522 39.000 -0.627 0.000 1.167 147 F HN 0.122 nan 8.300 nan 0.000 0.529 148 L N 3.662 124.980 121.223 0.158 0.000 2.322 148 L HA 0.447 4.782 4.340 -0.008 0.000 0.281 148 L C -0.300 176.644 176.870 0.124 0.000 1.014 148 L CA -0.827 54.089 54.840 0.126 0.000 0.815 148 L CB 1.550 43.714 42.059 0.175 0.000 1.247 148 L HN 0.584 nan 8.230 nan 0.000 0.421 149 K N 1.616 122.071 120.400 0.092 0.000 2.221 149 K HA 0.789 5.104 4.320 -0.008 0.000 0.243 149 K C -1.097 175.550 176.600 0.078 0.000 0.968 149 K CA -0.920 55.457 56.287 0.149 0.000 0.846 149 K CB 1.802 34.413 32.500 0.185 0.000 1.141 149 K HN 0.135 nan 8.250 nan 0.000 0.434 150 V N 1.946 121.899 119.914 0.065 0.000 2.385 150 V HA 0.463 4.578 4.120 -0.008 0.000 0.269 150 V C 0.347 176.455 176.094 0.023 0.000 1.043 150 V CA 0.657 62.971 62.300 0.024 0.000 0.906 150 V CB 0.249 32.082 31.823 0.017 0.000 0.995 150 V HN 1.059 nan 8.190 nan 0.000 0.467 151 G N 3.856 112.663 108.800 0.012 0.000 3.453 151 G HA2 0.261 4.217 3.960 -0.008 0.000 0.165 151 G HA3 0.261 4.217 3.960 -0.008 0.000 0.165 151 G C -0.271 174.631 174.900 0.004 0.000 1.220 151 G CA -0.139 44.968 45.100 0.012 0.000 1.305 151 G HN 0.518 nan 8.290 nan 0.000 0.695 152 S N 0.746 116.451 115.700 0.008 0.000 2.584 152 S HA 0.622 5.088 4.470 -0.008 0.000 0.273 152 S C 0.544 175.148 174.600 0.006 0.000 1.311 152 S CA 0.139 58.343 58.200 0.007 0.000 1.034 152 S CB 1.389 64.594 63.200 0.010 0.000 0.939 152 S HN 1.078 nan 8.310 nan 0.000 0.513 153 A N 1.934 124.757 122.820 0.005 0.000 2.425 153 A HA 0.401 4.716 4.320 -0.008 0.000 0.249 153 A C 0.184 177.782 177.584 0.023 0.000 1.084 153 A CA -0.229 51.812 52.037 0.007 0.000 0.781 153 A CB 0.022 19.025 19.000 0.006 0.000 1.019 153 A HN 0.560 nan 8.150 nan 0.000 0.490 154 K N 3.212 123.633 120.400 0.034 0.000 2.263 154 K HA 0.409 4.724 4.320 -0.008 0.000 0.282 154 K C -2.237 174.409 176.600 0.077 0.000 1.089 154 K CA -2.224 54.099 56.287 0.059 0.000 0.907 154 K CB 0.886 33.434 32.500 0.080 0.000 1.148 154 K HN 0.296 nan 8.250 nan 0.000 0.470 155 P HA -0.174 nan 4.420 nan 0.000 0.215 155 P C 0.837 178.202 177.300 0.108 0.000 1.163 155 P CA 1.558 64.700 63.100 0.070 0.000 0.894 155 P CB 0.201 31.930 31.700 0.048 0.000 0.791 156 G N -1.147 107.726 108.800 0.122 0.000 2.559 156 G HA2 -0.182 3.773 3.960 -0.008 0.000 0.216 156 G HA3 -0.182 3.773 3.960 -0.008 0.000 0.216 156 G C 1.292 176.394 174.900 0.336 0.000 1.126 156 G CA 0.131 45.338 45.100 0.178 0.000 0.778 156 G HN 0.208 nan 8.290 nan 0.000 0.543 157 L N -0.312 121.075 121.223 0.274 0.000 2.446 157 L HA 0.267 4.602 4.340 -0.008 0.000 0.219 157 L C 2.552 179.575 176.870 0.255 0.000 1.116 157 L CA 1.001 56.029 54.840 0.314 0.000 0.844 157 L CB 0.021 42.213 42.059 0.222 0.000 0.970 157 L HN 0.177 nan 8.230 nan 0.000 0.457 158 Q N 0.151 120.069 119.800 0.196 0.000 2.124 158 Q HA -0.212 4.123 4.340 -0.008 0.000 0.202 158 Q C 2.073 178.172 176.000 0.164 0.000 0.977 158 Q CA 1.749 57.636 55.803 0.140 0.000 0.850 158 Q CB -0.072 28.727 28.738 0.101 0.000 0.901 158 Q HN 0.406 nan 8.270 nan 0.000 0.429 159 K N -0.984 119.568 120.400 0.253 0.000 2.211 159 K HA -0.118 4.197 4.320 -0.008 0.000 0.204 159 K C 1.830 178.610 176.600 0.301 0.000 1.047 159 K CA 1.282 57.739 56.287 0.283 0.000 0.935 159 K CB 0.023 32.753 32.500 0.383 0.000 0.728 159 K HN 0.103 nan 8.250 nan 0.000 0.452 160 V N 0.248 120.292 119.914 0.216 0.000 2.379 160 V HA -0.164 3.951 4.120 -0.008 0.000 0.243 160 V C 2.183 178.165 176.094 -0.186 0.000 1.035 160 V CA 1.054 63.334 62.300 -0.034 0.000 1.035 160 V CB -0.064 31.775 31.823 0.027 0.000 0.673 160 V HN 0.033 nan 8.190 nan 0.000 0.457 161 V N 0.627 120.504 119.914 -0.061 0.000 2.252 161 V HA -0.307 3.808 4.120 -0.008 0.000 0.249 161 V C 2.348 178.370 176.094 -0.119 0.000 1.056 161 V CA 2.465 64.709 62.300 -0.092 0.000 1.022 161 V CB -0.701 31.127 31.823 0.009 0.000 0.641 161 V HN 0.586 nan 8.190 nan 0.000 0.445 162 D N -0.487 119.886 120.400 -0.045 0.000 2.123 162 D HA -0.155 4.480 4.640 -0.008 0.000 0.196 162 D C 2.055 178.307 176.300 -0.080 0.000 0.992 162 D CA 1.430 55.405 54.000 -0.040 0.000 0.833 162 D CB -0.529 40.279 40.800 0.013 0.000 0.954 162 D HN 0.349 nan 8.370 nan 0.000 0.455 163 V N 0.978 120.831 119.914 -0.101 0.000 2.867 163 V HA -0.156 3.959 4.120 -0.008 0.000 0.260 163 V C 2.245 178.179 176.094 -0.266 0.000 1.099 163 V CA 0.765 62.970 62.300 -0.157 0.000 1.122 163 V CB -0.373 31.329 31.823 -0.202 0.000 0.708 163 V HN 0.189 nan 8.190 nan 0.000 0.490 164 L N -0.401 120.617 121.223 -0.343 0.000 2.187 164 L HA -0.188 4.148 4.340 -0.008 0.000 0.213 164 L C 2.203 178.920 176.870 -0.254 0.000 1.100 164 L CA 1.714 56.312 54.840 -0.403 0.000 0.765 164 L CB -0.698 41.079 42.059 -0.471 0.000 0.904 164 L HN 0.330 nan 8.230 nan 0.000 0.437 165 D N -0.528 119.768 120.400 -0.174 0.000 2.218 165 D HA -0.119 4.516 4.640 -0.008 0.000 0.204 165 D C 2.315 178.549 176.300 -0.111 0.000 0.976 165 D CA 0.924 54.852 54.000 -0.121 0.000 0.853 165 D CB 0.080 40.830 40.800 -0.083 0.000 0.939 165 D HN 0.149 nan 8.370 nan 0.000 0.481 166 S N -0.044 115.581 115.700 -0.124 0.000 2.453 166 S HA -0.048 4.418 4.470 -0.008 0.000 0.231 166 S C 1.600 176.130 174.600 -0.117 0.000 1.005 166 S CA 0.458 58.595 58.200 -0.105 0.000 0.949 166 S CB -0.021 63.118 63.200 -0.101 0.000 0.774 166 S HN 0.474 nan 8.310 nan 0.000 0.510 167 I N -1.922 118.555 120.570 -0.156 0.000 3.491 167 I HA 0.449 4.614 4.170 -0.008 0.000 0.332 167 I C 1.007 177.048 176.117 -0.128 0.000 1.565 167 I CA -0.434 60.779 61.300 -0.145 0.000 1.050 167 I CB 0.264 38.150 38.000 -0.189 0.000 1.348 167 I HN -0.144 nan 8.210 nan 0.000 0.506 168 K N 1.812 122.146 120.400 -0.109 0.000 2.173 168 K HA -0.114 4.201 4.320 -0.008 0.000 0.207 168 K C 0.534 177.101 176.600 -0.056 0.000 1.046 168 K CA 1.991 58.226 56.287 -0.087 0.000 0.929 168 K CB 0.020 32.481 32.500 -0.066 0.000 0.720 168 K HN 0.719 nan 8.250 nan 0.000 0.453 169 T N -1.979 112.549 114.554 -0.045 0.000 2.924 169 T HA 0.240 4.585 4.350 -0.008 0.000 0.291 169 T C -0.811 173.877 174.700 -0.019 0.000 1.045 169 T CA -1.150 60.937 62.100 -0.021 0.000 1.015 169 T CB 1.941 70.801 68.868 -0.012 0.000 1.103 169 T HN 0.061 nan 8.240 nan 0.000 0.496 170 K N 0.291 120.691 120.400 0.001 0.000 2.491 170 K HA 0.285 4.600 4.320 -0.008 0.000 0.279 170 K C 1.412 178.003 176.600 -0.015 0.000 1.026 170 K CA 1.439 57.726 56.287 0.000 0.000 1.070 170 K CB -0.761 31.752 32.500 0.021 0.000 0.887 170 K HN 1.111 nan 8.250 nan 0.000 0.481 171 G N 3.258 112.043 108.800 -0.025 0.000 2.279 171 G HA2 -0.216 3.739 3.960 -0.008 0.000 0.223 171 G HA3 -0.216 3.739 3.960 -0.008 0.000 0.223 171 G C -0.238 174.640 174.900 -0.036 0.000 1.015 171 G CA -0.226 44.858 45.100 -0.028 0.000 0.621 171 G HN 0.570 nan 8.290 nan 0.000 0.506 172 K N 1.863 122.238 120.400 -0.042 0.000 2.414 172 K HA 0.449 4.764 4.320 -0.008 0.000 0.272 172 K C 0.691 177.252 176.600 -0.065 0.000 0.993 172 K CA 0.991 57.247 56.287 -0.052 0.000 0.964 172 K CB 1.131 33.594 32.500 -0.061 0.000 0.925 172 K HN 0.751 nan 8.250 nan 0.000 0.487 173 S N -0.286 115.376 115.700 -0.065 0.000 2.740 173 S HA 0.869 5.335 4.470 -0.008 0.000 0.300 173 S C -1.124 173.430 174.600 -0.077 0.000 1.147 173 S CA -1.052 57.101 58.200 -0.077 0.000 0.871 173 S CB 2.155 65.318 63.200 -0.061 0.000 1.173 173 S HN 0.628 nan 8.310 nan 0.000 0.510 174 A N 0.713 123.485 122.820 -0.080 0.000 2.491 174 A HA 0.582 4.897 4.320 -0.008 0.000 0.293 174 A C -1.423 176.157 177.584 -0.006 0.000 1.047 174 A CA -0.822 51.185 52.037 -0.050 0.000 0.735 174 A CB 0.714 19.670 19.000 -0.074 0.000 1.281 174 A HN 0.744 nan 8.150 nan 0.000 0.398 175 D N 0.795 121.207 120.400 0.019 0.000 2.525 175 D HA 0.251 4.886 4.640 -0.008 0.000 0.235 175 D C -0.974 175.411 176.300 0.142 0.000 1.137 175 D CA 1.521 55.548 54.000 0.044 0.000 0.868 175 D CB 0.620 41.431 40.800 0.020 0.000 1.180 175 D HN 0.385 nan 8.370 nan 0.000 0.465 176 F N 1.755 121.648 119.950 -0.095 0.000 3.167 176 F HA 0.091 4.621 4.527 0.005 0.000 0.389 176 F C -0.307 175.439 175.800 -0.091 0.000 1.233 176 F CA -0.504 57.438 58.000 -0.097 0.000 1.238 176 F CB 0.640 39.548 39.000 -0.154 0.000 1.971 176 F HN 0.138 nan 8.300 nan 0.000 0.651 177 T N -0.393 114.059 114.554 -0.170 0.000 2.944 177 T HA 0.397 4.742 4.350 -0.008 0.000 0.284 177 T C 0.209 174.787 174.700 -0.204 0.000 1.010 177 T CA -0.444 61.565 62.100 -0.152 0.000 1.025 177 T CB 1.391 70.211 68.868 -0.079 0.000 1.079 177 T HN 0.484 nan 8.240 nan 0.000 0.516 178 N N -1.204 117.424 118.700 -0.121 0.000 2.735 178 N HA -0.177 4.558 4.740 -0.008 0.000 0.248 178 N C -1.104 174.341 175.510 -0.107 0.000 1.083 178 N CA 0.520 53.516 53.050 -0.090 0.000 0.703 178 N CB -1.852 36.586 38.487 -0.081 0.000 1.005 178 N HN 0.632 nan 8.380 nan 0.000 0.550 179 F N 1.310 121.120 119.950 -0.233 0.000 2.404 179 F HA 0.386 4.912 4.527 -0.000 0.000 0.345 179 F C 0.148 175.996 175.800 0.079 0.000 1.110 179 F CA -1.204 56.706 58.000 -0.149 0.000 1.130 179 F CB 0.862 39.752 39.000 -0.184 0.000 1.129 179 F HN -0.016 nan 8.300 nan 0.000 0.500 180 D N 8.437 128.393 120.400 -0.740 0.000 2.392 180 D HA 0.282 4.917 4.640 -0.008 0.000 0.228 180 D C -1.814 174.236 176.300 -0.418 0.000 1.074 180 D CA -2.295 51.488 54.000 -0.362 0.000 0.838 180 D CB 1.978 42.631 40.800 -0.245 0.000 1.067 180 D HN 0.286 nan 8.370 nan 0.000 0.511 181 P HA -0.061 nan 4.420 nan 0.000 0.223 181 P C 1.146 178.502 177.300 0.093 0.000 1.151 181 P CA 0.395 63.583 63.100 0.146 0.000 0.787 181 P CB 0.479 32.222 31.700 0.072 0.000 0.788 182 R N -0.096 120.462 120.500 0.098 0.000 2.170 182 R HA -0.085 4.250 4.340 -0.008 0.000 0.242 182 R C 2.470 178.789 176.300 0.031 0.000 1.145 182 R CA 1.479 57.634 56.100 0.091 0.000 0.984 182 R CB -1.212 29.123 30.300 0.059 0.000 0.869 182 R HN 0.264 nan 8.270 nan 0.000 0.455 183 G N 0.340 109.132 108.800 -0.013 0.000 2.679 183 G HA2 -0.113 3.842 3.960 -0.008 0.000 0.212 183 G HA3 -0.113 3.842 3.960 -0.008 0.000 0.212 183 G C 1.188 176.131 174.900 0.071 0.000 1.137 183 G CA 0.188 45.294 45.100 0.010 0.000 0.787 183 G HN 0.194 nan 8.290 nan 0.000 0.534 184 L N -0.075 121.197 121.223 0.081 0.000 2.616 184 L HA 0.376 4.711 4.340 -0.008 0.000 0.229 184 L C 0.560 177.453 176.870 0.039 0.000 1.110 184 L CA -0.270 54.621 54.840 0.085 0.000 0.884 184 L CB 0.046 42.137 42.059 0.053 0.000 1.115 184 L HN 0.029 nan 8.230 nan 0.000 0.481 185 L N 2.459 123.699 121.223 0.028 0.000 2.380 185 L HA 0.262 4.598 4.340 -0.008 0.000 0.273 185 L C -1.661 175.206 176.870 -0.005 0.000 1.138 185 L CA -1.720 53.122 54.840 0.004 0.000 0.832 185 L CB 0.189 42.242 42.059 -0.009 0.000 1.124 185 L HN -0.107 nan 8.230 nan 0.000 0.454 186 P HA 0.005 nan 4.420 nan 0.000 0.274 186 P C 0.239 177.519 177.300 -0.034 0.000 1.260 186 P CA -0.351 62.736 63.100 -0.022 0.000 0.793 186 P CB 0.938 32.621 31.700 -0.028 0.000 1.048 187 E N -0.517 119.660 120.200 -0.039 0.000 2.106 187 E HA -0.070 4.275 4.350 -0.008 0.000 0.192 187 E C 0.345 176.909 176.600 -0.061 0.000 0.984 187 E CA 0.719 57.092 56.400 -0.044 0.000 0.806 187 E CB 0.114 29.790 29.700 -0.041 0.000 0.750 187 E HN 0.336 nan 8.360 nan 0.000 0.458 188 S N -0.155 115.498 115.700 -0.079 0.000 2.472 188 S HA 0.324 4.790 4.470 -0.008 0.000 0.303 188 S C 0.309 174.849 174.600 -0.100 0.000 1.099 188 S CA -0.697 57.441 58.200 -0.103 0.000 1.077 188 S CB 1.033 64.142 63.200 -0.152 0.000 1.031 188 S HN 0.229 nan 8.310 nan 0.000 0.487 189 L N 2.909 124.083 121.223 -0.081 0.000 2.728 189 L HA 0.293 4.628 4.340 -0.008 0.000 0.235 189 L C -0.262 176.623 176.870 0.025 0.000 1.197 189 L CA -0.140 54.675 54.840 -0.042 0.000 0.992 189 L CB -0.264 41.770 42.059 -0.042 0.000 1.263 189 L HN 0.544 nan 8.230 nan 0.000 0.484 190 D N 1.382 121.712 120.400 -0.115 0.000 2.401 190 D HA 0.183 4.818 4.640 -0.008 0.000 0.254 190 D C -0.263 175.925 176.300 -0.188 0.000 1.192 190 D CA 0.479 54.340 54.000 -0.231 0.000 0.885 190 D CB 0.509 40.921 40.800 -0.647 0.000 1.147 190 D HN 0.141 nan 8.370 nan 0.000 0.478 191 Y N 0.006 120.220 120.300 -0.144 0.000 2.598 191 Y HA 0.727 5.272 4.550 -0.008 0.000 0.340 191 Y C -0.897 175.036 175.900 0.054 0.000 1.038 191 Y CA -1.427 56.642 58.100 -0.052 0.000 1.100 191 Y CB 1.175 39.645 38.460 0.017 0.000 1.281 191 Y HN 0.195 nan 8.280 nan 0.000 0.488 192 W N 0.884 122.419 121.300 0.392 0.000 2.706 192 W HA 0.596 5.251 4.660 -0.009 0.000 0.346 192 W C -0.795 175.956 176.519 0.386 0.000 1.071 192 W CA -0.750 56.761 57.345 0.276 0.000 1.206 192 W CB 2.261 31.857 29.460 0.228 0.000 1.413 192 W HN 0.733 nan 8.180 nan 0.000 0.542 193 T N 2.072 116.970 114.554 0.574 0.000 2.923 193 T HA 0.671 5.016 4.350 -0.008 0.000 0.311 193 T C -1.751 173.230 174.700 0.469 0.000 1.183 193 T CA -0.233 62.151 62.100 0.473 0.000 1.020 193 T CB 1.533 70.651 68.868 0.417 0.000 1.165 193 T HN 0.376 nan 8.240 nan 0.000 0.482 194 Y N 1.384 121.822 120.300 0.232 0.000 2.662 194 Y HA 0.740 5.285 4.550 -0.009 0.000 0.334 194 Y C -3.287 172.741 175.900 0.213 0.000 1.185 194 Y CA -2.312 55.899 58.100 0.185 0.000 1.074 194 Y CB 0.532 39.081 38.460 0.148 0.000 1.330 194 Y HN 0.458 nan 8.280 nan 0.000 0.458 195 P HA 0.523 nan 4.420 nan 0.000 0.281 195 P C -0.384 177.017 177.300 0.167 0.000 1.252 195 P CA 0.489 63.659 63.100 0.117 0.000 0.778 195 P CB 1.802 33.588 31.700 0.144 0.000 0.895 196 G N 1.448 110.312 108.800 0.107 0.000 2.772 196 G HA2 0.633 4.588 3.960 -0.008 0.000 0.284 196 G HA3 0.633 4.588 3.960 -0.008 0.000 0.284 196 G C -1.182 173.859 174.900 0.236 0.000 1.217 196 G CA -0.424 44.823 45.100 0.245 0.000 0.831 196 G HN 0.654 nan 8.290 nan 0.000 0.523 197 S N -1.183 114.719 115.700 0.337 0.000 2.661 197 S HA 0.645 5.110 4.470 -0.008 0.000 0.285 197 S C -0.807 173.992 174.600 0.332 0.000 1.138 197 S CA -0.681 57.667 58.200 0.247 0.000 0.855 197 S CB 2.171 65.474 63.200 0.171 0.000 1.136 197 S HN 0.611 nan 8.310 nan 0.000 0.484 198 E N 0.956 121.262 120.200 0.176 0.000 2.413 198 E HA 0.146 4.491 4.350 -0.008 0.000 0.263 198 E C 0.663 177.374 176.600 0.185 0.000 1.015 198 E CA 0.470 56.971 56.400 0.167 0.000 0.916 198 E CB 0.511 30.253 29.700 0.070 0.000 0.947 198 E HN 0.781 nan 8.360 nan 0.000 0.440 199 T N -1.234 113.461 114.554 0.234 0.000 3.144 199 T HA 0.022 4.367 4.350 -0.008 0.000 0.249 199 T C 0.448 175.276 174.700 0.214 0.000 1.089 199 T CA -0.262 61.973 62.100 0.224 0.000 0.989 199 T CB -0.135 68.862 68.868 0.214 0.000 0.992 199 T HN 0.432 nan 8.240 nan 0.000 0.540 200 T N -0.439 114.091 114.554 -0.041 0.000 2.863 200 T HA 0.612 4.957 4.350 -0.008 0.000 0.285 200 T C -3.313 170.843 174.700 -0.906 0.000 1.009 200 T CA -2.498 59.274 62.100 -0.547 0.000 0.989 200 T CB 1.590 70.256 68.868 -0.336 0.000 1.004 200 T HN -0.210 nan 8.240 nan 0.000 0.455 201 P HA 0.060 nan 4.420 nan 0.000 0.263 201 P C -1.844 174.833 177.300 -1.038 0.000 1.162 201 P CA -0.701 61.410 63.100 -1.650 0.000 0.758 201 P CB -0.084 30.033 31.700 -2.638 0.000 0.773 202 P HA 0.061 nan 4.420 nan 0.000 0.247 202 P C 0.243 177.324 177.300 -0.364 0.000 1.225 202 P CA 0.238 62.969 63.100 -0.614 0.000 0.768 202 P CB -0.190 31.381 31.700 -0.216 0.000 1.020 203 L N -2.985 118.050 121.223 -0.314 0.000 3.839 203 L HA -0.220 4.115 4.340 -0.008 0.000 0.416 203 L C 0.055 176.916 176.870 -0.014 0.000 1.195 203 L CA 0.026 54.805 54.840 -0.102 0.000 0.946 203 L CB -2.227 39.809 42.059 -0.039 0.000 1.891 203 L HN 0.120 nan 8.230 nan 0.000 0.963 204 L N 0.957 122.163 121.223 -0.029 0.000 2.540 204 L HA -0.007 4.328 4.340 -0.008 0.000 0.276 204 L C 1.266 178.149 176.870 0.021 0.000 1.212 204 L CA 0.463 55.300 54.840 -0.005 0.000 0.893 204 L CB 0.124 42.166 42.059 -0.029 0.000 1.138 204 L HN 0.172 nan 8.230 nan 0.000 0.491 205 E N 3.259 123.476 120.200 0.028 0.000 1.852 205 E HA 0.104 4.449 4.350 -0.008 0.000 0.276 205 E C -0.150 176.463 176.600 0.021 0.000 1.163 205 E CA -0.201 56.227 56.400 0.047 0.000 1.117 205 E CB 0.138 29.871 29.700 0.055 0.000 1.124 205 E HN 0.668 nan 8.360 nan 0.000 0.458 206 C N 1.101 120.407 119.300 0.010 0.000 3.911 206 C HA 0.202 4.657 4.460 -0.008 0.000 0.318 206 C C 0.492 175.469 174.990 -0.021 0.000 1.643 206 C CA -0.500 58.505 59.018 -0.022 0.000 1.845 206 C CB -0.153 27.542 27.740 -0.076 0.000 2.981 206 C HN 0.285 nan 8.230 nan 0.000 0.656 207 V N 1.855 121.751 119.914 -0.029 0.000 2.435 207 V HA 0.427 4.542 4.120 -0.008 0.000 0.290 207 V C 0.119 176.127 176.094 -0.143 0.000 1.030 207 V CA 0.393 62.606 62.300 -0.144 0.000 0.881 207 V CB 1.810 33.454 31.823 -0.299 0.000 0.983 207 V HN 0.348 nan 8.190 nan 0.000 0.445 208 T N 4.753 119.190 114.554 -0.195 0.000 2.738 208 T HA 0.318 4.663 4.350 -0.008 0.000 0.298 208 T C -0.542 173.991 174.700 -0.278 0.000 0.962 208 T CA -0.023 61.976 62.100 -0.168 0.000 0.972 208 T CB 0.125 68.898 68.868 -0.158 0.000 0.928 208 T HN 0.557 nan 8.240 nan 0.000 0.474 209 W N 3.299 124.405 121.300 -0.323 0.000 2.375 209 W HA 0.651 5.303 4.660 -0.012 0.000 0.336 209 W C -0.021 176.416 176.519 -0.137 0.000 1.160 209 W CA -0.740 56.440 57.345 -0.276 0.000 1.266 209 W CB 0.751 29.924 29.460 -0.479 0.000 1.195 209 W HN 0.439 nan 8.180 nan 0.000 0.599 210 I N 3.642 124.342 120.570 0.217 0.000 2.576 210 I HA 0.134 4.299 4.170 -0.008 0.000 0.279 210 I C -1.042 175.207 176.117 0.220 0.000 1.114 210 I CA -0.660 60.726 61.300 0.144 0.000 1.076 210 I CB 0.972 38.869 38.000 -0.171 0.000 1.212 210 I HN -0.109 nan 8.210 nan 0.000 0.472 211 V N 6.099 126.210 119.914 0.329 0.000 2.394 211 V HA 0.395 4.510 4.120 -0.008 0.000 0.282 211 V C 0.171 176.469 176.094 0.340 0.000 1.031 211 V CA -0.661 61.800 62.300 0.268 0.000 0.881 211 V CB 1.620 33.586 31.823 0.239 0.000 0.982 211 V HN 0.350 nan 8.190 nan 0.000 0.451 212 L N 4.408 125.738 121.223 0.178 0.000 2.399 212 L HA 0.391 4.726 4.340 -0.008 0.000 0.266 212 L C 1.433 178.407 176.870 0.173 0.000 1.114 212 L CA 0.291 55.198 54.840 0.111 0.000 0.804 212 L CB 0.594 42.666 42.059 0.021 0.000 1.146 212 L HN 0.698 nan 8.230 nan 0.000 0.451 213 K N 1.286 121.598 120.400 -0.147 0.000 2.167 213 K HA -0.038 4.277 4.320 -0.008 0.000 0.203 213 K C 0.369 176.955 176.600 -0.023 0.000 1.052 213 K CA 0.711 56.847 56.287 -0.251 0.000 0.956 213 K CB 0.378 32.333 32.500 -0.909 0.000 0.735 213 K HN 0.627 nan 8.250 nan 0.000 0.451 214 E N 2.312 122.466 120.200 -0.076 0.000 2.089 214 E HA 0.182 4.527 4.350 -0.008 0.000 0.284 214 E C -2.464 174.136 176.600 -0.000 0.000 1.023 214 E CA -2.799 53.570 56.400 -0.052 0.000 0.819 214 E CB 1.119 30.763 29.700 -0.094 0.000 1.076 214 E HN 0.086 nan 8.360 nan 0.000 0.396 215 P HA 0.067 nan 4.420 nan 0.000 0.271 215 P C -0.352 176.938 177.300 -0.016 0.000 1.218 215 P CA -0.028 63.038 63.100 -0.057 0.000 0.780 215 P CB 0.421 31.978 31.700 -0.239 0.000 0.901 216 I N -1.330 119.245 120.570 0.008 0.000 2.577 216 I HA 0.578 4.743 4.170 -0.008 0.000 0.300 216 I C -0.008 176.129 176.117 0.033 0.000 0.990 216 I CA -0.760 60.555 61.300 0.026 0.000 1.283 216 I CB 1.506 39.536 38.000 0.049 0.000 1.411 216 I HN 0.236 nan 8.210 nan 0.000 0.515 217 S N 4.147 119.867 115.700 0.033 0.000 2.549 217 S HA 0.810 5.275 4.470 -0.008 0.000 0.297 217 S C -0.232 174.384 174.600 0.026 0.000 1.115 217 S CA -0.611 57.608 58.200 0.032 0.000 1.059 217 S CB 1.767 64.984 63.200 0.028 0.000 1.046 217 S HN 0.903 nan 8.310 nan 0.000 0.506 218 V N -0.816 119.100 119.914 0.004 0.000 3.074 218 V HA 0.904 5.020 4.120 -0.008 0.000 0.314 218 V C 0.015 176.083 176.094 -0.042 0.000 1.117 218 V CA -0.868 61.416 62.300 -0.027 0.000 1.014 218 V CB 1.312 33.083 31.823 -0.087 0.000 1.057 218 V HN 1.157 nan 8.190 nan 0.000 0.438 219 S N 0.525 116.194 115.700 -0.052 0.000 2.652 219 S HA 0.350 4.815 4.470 -0.008 0.000 0.270 219 S C 1.287 175.843 174.600 -0.072 0.000 1.243 219 S CA 0.327 58.500 58.200 -0.045 0.000 0.999 219 S CB 1.239 64.421 63.200 -0.030 0.000 0.973 219 S HN 1.333 nan 8.310 nan 0.000 0.544 220 S N 0.892 116.563 115.700 -0.048 0.000 2.383 220 S HA -0.168 4.297 4.470 -0.008 0.000 0.229 220 S C 1.913 176.475 174.600 -0.064 0.000 1.030 220 S CA 1.634 59.803 58.200 -0.051 0.000 1.002 220 S CB -0.778 62.407 63.200 -0.024 0.000 0.829 220 S HN 0.836 nan 8.310 nan 0.000 0.467 221 E N 0.666 120.834 120.200 -0.052 0.000 2.152 221 E HA -0.171 4.174 4.350 -0.008 0.000 0.192 221 E C 2.002 178.557 176.600 -0.075 0.000 0.983 221 E CA 0.821 57.191 56.400 -0.050 0.000 0.818 221 E CB -0.608 29.073 29.700 -0.031 0.000 0.758 221 E HN 0.660 nan 8.360 nan 0.000 0.467 222 Q N 0.679 120.420 119.800 -0.098 0.000 2.079 222 Q HA -0.066 4.269 4.340 -0.008 0.000 0.200 222 Q C 2.404 178.231 176.000 -0.289 0.000 0.974 222 Q CA 1.516 57.236 55.803 -0.139 0.000 0.840 222 Q CB -0.081 28.577 28.738 -0.133 0.000 0.898 222 Q HN 0.202 nan 8.270 nan 0.000 0.430 223 V N 0.673 120.364 119.914 -0.371 0.000 2.719 223 V HA -0.150 3.965 4.120 -0.008 0.000 0.252 223 V C 1.981 177.907 176.094 -0.280 0.000 1.065 223 V CA 0.877 62.824 62.300 -0.587 0.000 1.086 223 V CB -0.210 31.348 31.823 -0.442 0.000 0.700 223 V HN 0.316 nan 8.190 nan 0.000 0.467 224 L N -0.005 121.139 121.223 -0.132 0.000 2.043 224 L HA -0.269 4.066 4.340 -0.008 0.000 0.212 224 L C 2.630 179.479 176.870 -0.036 0.000 1.075 224 L CA 2.227 57.037 54.840 -0.050 0.000 0.752 224 L CB -0.541 41.499 42.059 -0.032 0.000 0.891 224 L HN 0.304 nan 8.230 nan 0.000 0.432 225 K N -1.104 119.267 120.400 -0.049 0.000 2.209 225 K HA -0.157 4.158 4.320 -0.008 0.000 0.204 225 K C 1.993 178.565 176.600 -0.047 0.000 1.048 225 K CA 1.060 57.322 56.287 -0.042 0.000 0.940 225 K CB -0.163 32.309 32.500 -0.046 0.000 0.729 225 K HN 0.109 nan 8.250 nan 0.000 0.451 226 F N 1.436 121.148 119.950 -0.396 0.000 2.146 226 F HA -0.083 4.447 4.527 0.005 0.000 0.298 226 F C 1.942 177.486 175.800 -0.426 0.000 1.096 226 F CA 1.142 58.722 58.000 -0.700 0.000 1.275 226 F CB -0.410 37.849 39.000 -1.236 0.000 1.008 226 F HN -0.091 nan 8.300 nan 0.000 0.480 227 R N 0.013 120.524 120.500 0.019 0.000 2.339 227 R HA -0.039 4.296 4.340 -0.008 0.000 0.199 227 R C 1.648 178.024 176.300 0.126 0.000 1.018 227 R CA 0.292 56.525 56.100 0.221 0.000 1.036 227 R CB -0.068 30.357 30.300 0.207 0.000 0.899 227 R HN 0.109 nan 8.270 nan 0.000 0.473 228 K N 0.284 120.708 120.400 0.039 0.000 2.323 228 K HA 0.084 4.400 4.320 -0.008 0.000 0.197 228 K C 0.681 177.276 176.600 -0.008 0.000 1.043 228 K CA 0.229 56.521 56.287 0.008 0.000 0.997 228 K CB 0.095 32.578 32.500 -0.029 0.000 0.807 228 K HN 0.033 nan 8.250 nan 0.000 0.497 229 L N 1.260 122.477 121.223 -0.011 0.000 2.461 229 L HA -0.046 4.289 4.340 -0.008 0.000 0.259 229 L C 0.182 177.026 176.870 -0.042 0.000 1.248 229 L CA 0.686 55.509 54.840 -0.029 0.000 0.823 229 L CB 0.079 42.145 42.059 0.011 0.000 1.111 229 L HN 0.116 nan 8.230 nan 0.000 0.516 230 N N -1.098 117.565 118.700 -0.061 0.000 2.235 230 N HA 0.278 5.014 4.740 -0.008 0.000 0.293 230 N C -0.073 175.410 175.510 -0.044 0.000 1.083 230 N CA -0.713 52.298 53.050 -0.065 0.000 0.801 230 N CB 1.534 40.026 38.487 0.007 0.000 1.559 230 N HN 0.274 nan 8.380 nan 0.000 0.472 231 F N 0.986 120.969 119.950 0.056 0.000 2.102 231 F HA -0.112 4.390 4.527 -0.041 0.000 0.298 231 F C 1.748 177.550 175.800 0.003 0.000 1.105 231 F CA 0.708 58.727 58.000 0.032 0.000 1.239 231 F CB -0.375 38.644 39.000 0.031 0.000 0.991 231 F HN 0.532 nan 8.300 nan 0.000 0.474 232 N N 1.140 119.970 118.700 0.217 0.000 2.416 232 N HA 0.053 4.789 4.740 -0.008 0.000 0.246 232 N C 0.440 175.985 175.510 0.058 0.000 1.260 232 N CA 0.530 53.644 53.050 0.106 0.000 0.897 232 N CB 0.562 39.100 38.487 0.084 0.000 1.110 232 N HN 0.160 nan 8.380 nan 0.000 0.439 233 G N -0.140 108.679 108.800 0.032 0.000 2.599 233 G HA2 0.061 4.016 3.960 -0.008 0.000 0.264 233 G HA3 0.061 4.016 3.960 -0.008 0.000 0.264 233 G C -0.247 174.659 174.900 0.009 0.000 1.200 233 G CA -0.541 44.566 45.100 0.013 0.000 0.896 233 G HN 0.762 nan 8.290 nan 0.000 0.536 234 E N -0.563 119.638 120.200 0.000 0.000 2.415 234 E HA 0.320 4.665 4.350 -0.008 0.000 0.262 234 E C 1.262 177.861 176.600 -0.001 0.000 1.038 234 E CA 0.854 57.252 56.400 -0.003 0.000 0.921 234 E CB 0.223 29.918 29.700 -0.009 0.000 0.950 234 E HN 0.996 nan 8.360 nan 0.000 0.438 235 G N 3.234 112.034 108.800 -0.000 0.000 2.198 235 G HA2 -0.288 3.667 3.960 -0.008 0.000 0.260 235 G HA3 -0.288 3.667 3.960 -0.008 0.000 0.260 235 G C -0.233 174.669 174.900 0.003 0.000 1.025 235 G CA 0.732 45.832 45.100 0.000 0.000 0.769 235 G HN 0.566 nan 8.290 nan 0.000 0.507 236 E N -0.519 119.686 120.200 0.008 0.000 2.392 236 E HA 0.489 4.834 4.350 -0.008 0.000 0.269 236 E C -2.520 174.091 176.600 0.018 0.000 0.924 236 E CA -2.328 54.078 56.400 0.011 0.000 0.784 236 E CB 1.534 31.242 29.700 0.013 0.000 1.292 236 E HN 0.066 nan 8.360 nan 0.000 0.447 237 P HA -0.092 nan 4.420 nan 0.000 0.266 237 P C -0.907 176.418 177.300 0.042 0.000 1.186 237 P CA 0.372 63.488 63.100 0.027 0.000 0.767 237 P CB 0.411 32.126 31.700 0.025 0.000 0.820 238 E N 1.868 122.096 120.200 0.046 0.000 2.194 238 E HA 0.076 4.422 4.350 -0.008 0.000 0.284 238 E C -0.502 176.151 176.600 0.087 0.000 1.035 238 E CA -0.225 56.210 56.400 0.059 0.000 0.836 238 E CB 0.326 30.052 29.700 0.045 0.000 1.070 238 E HN 0.311 nan 8.360 nan 0.000 0.401 239 E N 5.052 125.329 120.200 0.128 0.000 2.149 239 E HA 0.175 4.520 4.350 -0.008 0.000 0.255 239 E C -0.626 176.105 176.600 0.219 0.000 0.888 239 E CA -0.508 56.024 56.400 0.220 0.000 0.742 239 E CB 0.916 30.799 29.700 0.305 0.000 1.164 239 E HN 0.566 nan 8.360 nan 0.000 0.422 240 L N 3.755 125.069 121.223 0.151 0.000 2.477 240 L HA 0.113 4.449 4.340 -0.008 0.000 0.272 240 L C 0.944 177.737 176.870 -0.128 0.000 1.157 240 L CA 0.311 55.180 54.840 0.049 0.000 0.889 240 L CB 0.252 42.363 42.059 0.088 0.000 1.158 240 L HN 0.468 nan 8.230 nan 0.000 0.473 241 M N 6.522 125.831 119.600 -0.486 0.000 2.760 241 M HA 0.207 4.682 4.480 -0.008 0.000 0.314 241 M C -0.700 175.461 176.300 -0.232 0.000 1.582 241 M CA -0.062 54.602 55.300 -1.059 0.000 1.484 241 M CB -0.273 31.919 32.600 -0.679 0.000 1.621 241 M HN 0.450 nan 8.290 nan 0.000 0.470 242 V N 0.873 120.693 119.914 -0.156 0.000 3.130 242 V HA 0.529 4.644 4.120 -0.008 0.000 0.310 242 V C -0.253 175.821 176.094 -0.033 0.000 1.158 242 V CA -1.113 61.196 62.300 0.015 0.000 1.029 242 V CB 1.858 33.799 31.823 0.197 0.000 1.057 242 V HN 0.695 nan 8.190 nan 0.000 0.436 243 D N 2.607 122.994 120.400 -0.021 0.000 2.740 243 D HA -0.157 4.479 4.640 -0.008 0.000 0.231 243 D C 0.174 176.187 176.300 -0.478 0.000 1.194 243 D CA 1.383 55.340 54.000 -0.072 0.000 0.673 243 D CB -0.809 39.942 40.800 -0.081 0.000 0.995 243 D HN 1.033 nan 8.370 nan 0.000 0.411 244 N N 0.386 118.764 118.700 -0.537 0.000 2.920 244 N HA 0.081 4.816 4.740 -0.008 0.000 0.310 244 N C -0.173 174.935 175.510 -0.670 0.000 1.384 244 N CA -0.660 51.701 53.050 -1.148 0.000 1.083 244 N CB -0.320 37.716 38.487 -0.751 0.000 1.389 244 N HN 0.429 nan 8.380 nan 0.000 0.521 245 W N -0.559 120.559 121.300 -0.304 0.000 2.761 245 W HA 0.536 5.191 4.660 -0.008 0.000 0.340 245 W C -0.525 176.145 176.519 0.252 0.000 1.072 245 W CA -1.052 56.366 57.345 0.120 0.000 1.215 245 W CB 0.887 30.418 29.460 0.117 0.000 1.420 245 W HN -0.140 nan 8.180 nan 0.000 0.519 246 R N 3.019 123.841 120.500 0.536 0.000 2.254 246 R HA 0.357 4.693 4.340 -0.008 0.000 0.318 246 R C -2.241 174.250 176.300 0.318 0.000 1.031 246 R CA -1.526 54.760 56.100 0.309 0.000 0.905 246 R CB 0.976 31.426 30.300 0.251 0.000 1.050 246 R HN 0.084 nan 8.270 nan 0.000 0.456 247 P HA -0.066 nan 4.420 nan 0.000 0.267 247 P C -0.997 176.350 177.300 0.078 0.000 1.201 247 P CA 0.111 63.354 63.100 0.239 0.000 0.775 247 P CB 0.615 32.398 31.700 0.138 0.000 0.854 248 A N 2.766 125.611 122.820 0.042 0.000 2.531 248 A HA 0.107 4.422 4.320 -0.008 0.000 0.236 248 A C 0.257 177.818 177.584 -0.038 0.000 1.062 248 A CA 0.235 52.251 52.037 -0.035 0.000 0.760 248 A CB -0.285 18.689 19.000 -0.044 0.000 0.995 248 A HN 0.414 nan 8.150 nan 0.000 0.501 249 Q N 0.822 120.589 119.800 -0.055 0.000 2.241 249 Q HA 0.484 4.820 4.340 -0.008 0.000 0.262 249 Q C -2.519 173.454 176.000 -0.045 0.000 1.014 249 Q CA -2.105 53.675 55.803 -0.038 0.000 0.885 249 Q CB 0.283 29.011 28.738 -0.016 0.000 1.311 249 Q HN 0.493 nan 8.270 nan 0.000 0.461 250 P HA 0.010 nan 4.420 nan 0.000 0.267 250 P C 0.489 177.768 177.300 -0.033 0.000 1.205 250 P CA -0.246 62.832 63.100 -0.035 0.000 0.765 250 P CB 0.473 32.157 31.700 -0.026 0.000 0.828 251 L N 3.611 124.802 121.223 -0.054 0.000 2.275 251 L HA -0.061 4.274 4.340 -0.008 0.000 0.215 251 L C 0.357 177.218 176.870 -0.016 0.000 1.119 251 L CA 1.121 55.924 54.840 -0.061 0.000 0.790 251 L CB -1.199 40.802 42.059 -0.095 0.000 0.919 251 L HN 0.375 nan 8.230 nan 0.000 0.443 252 K N 1.829 122.223 120.400 -0.009 0.000 4.789 252 K HA -0.343 3.972 4.320 -0.008 0.000 0.290 252 K C 0.919 177.529 176.600 0.017 0.000 0.798 252 K CA 0.781 57.071 56.287 0.005 0.000 0.860 252 K CB -1.716 30.793 32.500 0.015 0.000 1.852 252 K HN 0.879 nan 8.250 nan 0.000 0.413 253 N N -1.305 117.401 118.700 0.010 0.000 2.179 253 N HA -0.273 4.462 4.740 -0.008 0.000 0.201 253 N C -0.487 175.037 175.510 0.023 0.000 1.479 253 N CA 0.921 53.982 53.050 0.018 0.000 3.393 253 N CB -0.725 37.780 38.487 0.029 0.000 0.810 253 N HN 0.429 nan 8.380 nan 0.000 0.431 254 R N 2.016 122.536 120.500 0.033 0.000 2.697 254 R HA 0.077 4.412 4.340 -0.008 0.000 0.265 254 R C 0.005 176.318 176.300 0.022 0.000 1.009 254 R CA 0.771 56.901 56.100 0.051 0.000 1.099 254 R CB 0.372 30.722 30.300 0.084 0.000 0.965 254 R HN 0.450 nan 8.270 nan 0.000 0.428 255 Q N 1.962 121.789 119.800 0.045 0.000 2.365 255 Q HA 0.415 4.750 4.340 -0.008 0.000 0.269 255 Q C -1.149 174.885 176.000 0.057 0.000 1.061 255 Q CA -0.594 55.225 55.803 0.027 0.000 0.816 255 Q CB 1.530 30.288 28.738 0.032 0.000 1.325 255 Q HN 0.506 nan 8.270 nan 0.000 0.446 256 I N 3.597 124.182 120.570 0.024 0.000 2.331 256 I HA 0.326 4.491 4.170 -0.008 0.000 0.292 256 I C -0.212 175.972 176.117 0.112 0.000 0.998 256 I CA -0.634 60.710 61.300 0.073 0.000 1.267 256 I CB 1.220 39.191 38.000 -0.047 0.000 1.386 256 I HN 0.476 nan 8.210 nan 0.000 0.476 257 K N 4.812 125.315 120.400 0.172 0.000 2.090 257 K HA 0.827 5.142 4.320 -0.008 0.000 0.249 257 K C -0.537 176.177 176.600 0.190 0.000 0.995 257 K CA -0.733 55.640 56.287 0.144 0.000 0.914 257 K CB 1.616 34.190 32.500 0.123 0.000 1.057 257 K HN 0.672 nan 8.250 nan 0.000 0.462 258 A N 0.379 123.239 122.820 0.066 0.000 2.386 258 A HA 0.316 4.631 4.320 -0.008 0.000 0.311 258 A C 0.256 177.728 177.584 -0.187 0.000 1.068 258 A CA -0.793 51.153 52.037 -0.151 0.000 0.743 258 A CB 1.272 19.946 19.000 -0.543 0.000 1.258 258 A HN 0.725 nan 8.150 nan 0.000 0.429 259 S N 0.362 115.842 115.700 -0.367 0.000 2.701 259 S HA 0.424 4.889 4.470 -0.008 0.000 0.220 259 S C 0.104 174.656 174.600 -0.078 0.000 0.954 259 S CA 0.358 58.392 58.200 -0.277 0.000 0.936 259 S CB -1.095 61.641 63.200 -0.773 0.000 0.777 259 S HN 1.371 nan 8.310 nan 0.000 0.518 260 F N 0.000 119.712 119.950 -0.397 0.000 2.286 260 F HA 0.000 4.522 4.527 -0.009 0.000 0.279 260 F CA 0.000 57.639 58.000 -0.602 0.000 1.383 260 F CB 0.000 38.742 39.000 -0.429 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574