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 3csn_1_C DATA FIRST_RESID 1 DATA SEQUENCE PAFSVNYDSS FGGYSIHDYL GQWASTFGXX XXXXXXXXDA NSGGFYGGSL DATA SEQUENCE SGSQYAISST ANQVTAFVAG GNLTYTLFNE PAHTLYGQLD SLSFGDGLSG DATA SEQUENCE GDTSPYSIQV PDVSFGGLNL SSLQAQGHDG VVHQVVYGLM SGDTGALETA DATA SEQUENCE LNGILDDYGL SVNSTFDQVA AAT 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.359 177.300 0.099 0.000 1.155 1 P CA 0.000 63.144 63.100 0.073 0.000 0.800 1 P CB 0.000 31.741 31.700 0.069 0.000 0.726 2 A N 0.618 123.497 122.820 0.098 0.000 2.304 2 A HA 0.665 4.985 4.320 0.000 0.000 0.323 2 A C -0.386 177.299 177.584 0.168 0.000 1.195 2 A CA -0.595 51.525 52.037 0.139 0.000 0.826 2 A CB 0.540 19.607 19.000 0.111 0.000 1.184 2 A HN 0.310 nan 8.150 nan 0.000 0.496 3 F N 3.923 123.934 119.950 0.102 0.000 2.571 3 F HA 0.346 4.873 4.527 0.000 0.000 0.384 3 F C 0.865 176.701 175.800 0.060 0.000 1.058 3 F CA 1.115 59.172 58.000 0.095 0.000 1.200 3 F CB 0.467 39.541 39.000 0.122 0.000 1.077 3 F HN 0.647 nan 8.300 nan 0.000 0.558 4 S N 5.012 120.362 115.700 -0.584 0.000 2.841 4 S HA 0.871 5.341 4.470 0.000 0.000 0.318 4 S C -0.806 173.431 174.600 -0.604 0.000 1.127 4 S CA -0.544 57.404 58.200 -0.420 0.000 0.883 4 S CB 1.813 64.900 63.200 -0.188 0.000 1.271 4 S HN 1.182 nan 8.310 nan 0.000 0.567 5 V N 1.087 120.821 119.914 -0.299 0.000 2.871 5 V HA 0.621 4.741 4.120 0.000 0.000 0.283 5 V C -2.434 173.588 176.094 -0.120 0.000 1.422 5 V CA -0.439 61.707 62.300 -0.257 0.000 0.943 5 V CB 1.783 33.509 31.823 -0.161 0.000 1.125 5 V HN 1.108 nan 8.190 nan 0.000 0.440 6 N N 5.283 123.881 118.700 -0.170 0.000 2.295 6 N HA 0.750 5.490 4.740 0.000 0.000 0.293 6 N C -1.229 174.159 175.510 -0.204 0.000 1.040 6 N CA -0.220 52.715 53.050 -0.192 0.000 0.840 6 N CB 1.875 40.252 38.487 -0.184 0.000 1.468 6 N HN 0.801 nan 8.380 nan 0.000 0.478 7 Y N -0.383 119.739 120.300 -0.297 0.000 2.705 7 Y HA 0.655 5.205 4.550 0.000 0.000 0.332 7 Y C -0.560 175.218 175.900 -0.203 0.000 1.157 7 Y CA -1.326 56.525 58.100 -0.414 0.000 1.091 7 Y CB 0.467 38.501 38.460 -0.709 0.000 1.301 7 Y HN 0.281 nan 8.280 nan 0.000 0.488 8 D N -0.525 119.914 120.400 0.064 0.000 2.294 8 D HA 0.334 4.974 4.640 0.000 0.000 0.250 8 D C 0.645 177.034 176.300 0.149 0.000 1.058 8 D CA -0.215 53.840 54.000 0.092 0.000 0.950 8 D CB 2.079 43.003 40.800 0.207 0.000 1.158 8 D HN 0.620 nan 8.370 nan 0.000 0.453 9 S N 0.232 115.949 115.700 0.028 0.000 2.402 9 S HA -0.197 4.273 4.470 0.000 0.000 0.233 9 S C 1.890 176.509 174.600 0.031 0.000 1.030 9 S CA 1.466 59.692 58.200 0.044 0.000 1.003 9 S CB -0.387 62.810 63.200 -0.006 0.000 0.813 9 S HN 0.646 nan 8.310 nan 0.000 0.477 10 S N 0.807 116.439 115.700 -0.114 0.000 2.447 10 S HA 0.010 4.480 4.470 0.000 0.000 0.233 10 S C 1.046 175.483 174.600 -0.272 0.000 1.006 10 S CA 0.713 58.743 58.200 -0.283 0.000 0.957 10 S CB -0.551 62.331 63.200 -0.530 0.000 0.773 10 S HN 0.493 nan 8.310 nan 0.000 0.507 11 F N 1.808 121.837 119.950 0.130 0.000 2.641 11 F HA 0.484 5.011 4.527 0.000 0.000 0.302 11 F C 2.171 178.041 175.800 0.116 0.000 1.098 11 F CA -0.596 57.475 58.000 0.118 0.000 1.318 11 F CB -0.438 38.332 39.000 -0.383 0.000 1.035 11 F HN 0.263 nan 8.300 nan 0.000 0.551 12 G N 0.617 109.581 108.800 0.273 0.000 2.421 12 G HA2 -0.188 3.772 3.960 0.000 0.000 0.216 12 G HA3 -0.188 3.772 3.960 0.000 0.000 0.216 12 G C 1.984 176.984 174.900 0.167 0.000 1.171 12 G CA 0.985 46.207 45.100 0.203 0.000 0.775 12 G HN 0.482 nan 8.290 nan 0.000 0.543 13 G N -0.425 108.466 108.800 0.152 0.000 2.403 13 G HA2 0.030 3.990 3.960 0.000 0.000 0.216 13 G HA3 0.030 3.990 3.960 0.000 0.000 0.216 13 G C 0.513 175.468 174.900 0.091 0.000 1.154 13 G CA -0.198 44.935 45.100 0.055 0.000 0.784 13 G HN 0.359 nan 8.290 nan 0.000 0.538 14 Y N 2.013 122.429 120.300 0.193 0.000 2.811 14 Y HA 0.188 4.738 4.550 0.000 0.000 0.334 14 Y C 1.452 177.496 175.900 0.240 0.000 1.247 14 Y CA -0.013 58.248 58.100 0.269 0.000 1.526 14 Y CB 0.519 39.245 38.460 0.443 0.000 1.284 14 Y HN 0.155 nan 8.280 nan 0.000 0.586 15 S N 2.601 118.462 115.700 0.269 0.000 2.617 15 S HA 0.242 4.712 4.470 0.000 0.000 0.269 15 S C 1.080 175.686 174.600 0.009 0.000 1.292 15 S CA -0.783 57.446 58.200 0.049 0.000 1.010 15 S CB 0.643 63.869 63.200 0.042 0.000 0.944 15 S HN 0.671 nan 8.310 nan 0.000 0.536 16 I N 1.063 121.423 120.570 -0.349 0.000 2.248 16 I HA -0.246 3.924 4.170 0.000 0.000 0.248 16 I C 2.733 178.886 176.117 0.060 0.000 1.107 16 I CA 1.853 62.984 61.300 -0.281 0.000 1.373 16 I CB -0.604 37.223 38.000 -0.288 0.000 1.055 16 I HN 0.849 nan 8.210 nan 0.000 0.418 17 H N 1.129 120.193 119.070 -0.011 0.000 2.389 17 H HA -0.163 4.393 4.556 0.000 0.000 0.299 17 H C 1.553 176.932 175.328 0.086 0.000 1.081 17 H CA 1.740 57.802 56.048 0.023 0.000 1.345 17 H CB 0.089 29.855 29.762 0.006 0.000 1.393 17 H HN 0.315 nan 8.280 nan 0.000 0.520 18 D N -0.158 120.397 120.400 0.258 0.000 2.117 18 D HA -0.150 4.490 4.640 0.000 0.000 0.198 18 D C 1.988 178.431 176.300 0.239 0.000 0.982 18 D CA 0.841 55.016 54.000 0.292 0.000 0.828 18 D CB -0.646 40.416 40.800 0.436 0.000 0.967 18 D HN 0.419 nan 8.370 nan 0.000 0.464 19 Y N 1.168 121.554 120.300 0.142 0.000 2.133 19 Y HA -0.176 4.374 4.550 0.000 0.000 0.287 19 Y C 1.981 177.852 175.900 -0.048 0.000 1.134 19 Y CA 1.139 59.244 58.100 0.008 0.000 1.133 19 Y CB -0.478 37.970 38.460 -0.019 0.000 0.987 19 Y HN -0.151 nan 8.280 nan 0.000 0.502 20 L N 0.587 121.719 121.223 -0.152 0.000 2.129 20 L HA -0.157 4.183 4.340 0.000 0.000 0.212 20 L C 2.698 179.469 176.870 -0.165 0.000 1.087 20 L CA 1.983 56.659 54.840 -0.272 0.000 0.757 20 L CB -1.590 40.316 42.059 -0.255 0.000 0.896 20 L HN 0.446 nan 8.230 nan 0.000 0.434 21 G N -1.674 107.014 108.800 -0.186 0.000 2.421 21 G HA2 -0.244 3.716 3.960 0.000 0.000 0.216 21 G HA3 -0.244 3.716 3.960 0.000 0.000 0.216 21 G C 1.523 176.391 174.900 -0.055 0.000 1.171 21 G CA 0.386 45.407 45.100 -0.131 0.000 0.775 21 G HN 0.441 nan 8.290 nan 0.000 0.543 22 Q N -1.280 118.484 119.800 -0.060 0.000 2.172 22 Q HA -0.080 4.260 4.340 0.000 0.000 0.200 22 Q C 2.182 178.136 176.000 -0.076 0.000 0.964 22 Q CA 0.868 56.644 55.803 -0.045 0.000 0.855 22 Q CB -0.155 28.574 28.738 -0.016 0.000 0.918 22 Q HN 0.684 nan 8.270 nan 0.000 0.444 23 W N 1.197 122.268 121.300 -0.381 0.000 2.355 23 W HA -0.157 4.503 4.660 0.000 0.000 0.309 23 W C 2.217 178.674 176.519 -0.104 0.000 1.206 23 W CA 1.926 59.071 57.345 -0.334 0.000 1.284 23 W CB -0.229 28.858 29.460 -0.622 0.000 1.145 23 W HN 0.059 nan 8.180 nan 0.000 0.502 24 A N -0.720 122.192 122.820 0.152 0.000 2.067 24 A HA -0.154 4.166 4.320 0.000 0.000 0.219 24 A C 1.975 179.543 177.584 -0.026 0.000 1.158 24 A CA 1.927 53.997 52.037 0.054 0.000 0.661 24 A CB -1.130 17.947 19.000 0.129 0.000 0.801 24 A HN 0.321 nan 8.150 nan 0.000 0.452 25 S N -0.383 115.292 115.700 -0.042 0.000 2.377 25 S HA -0.125 4.345 4.470 0.000 0.000 0.223 25 S C 2.199 176.757 174.600 -0.071 0.000 1.030 25 S CA 2.092 60.269 58.200 -0.039 0.000 0.970 25 S CB -0.545 62.641 63.200 -0.022 0.000 0.830 25 S HN 0.795 nan 8.310 nan 0.000 0.473 26 T N -1.515 112.971 114.554 -0.113 0.000 3.023 26 T HA 0.064 4.414 4.350 0.000 0.000 0.266 26 T C 1.532 176.114 174.700 -0.196 0.000 1.093 26 T CA 0.591 62.610 62.100 -0.135 0.000 1.129 26 T CB -0.561 68.233 68.868 -0.123 0.000 0.899 26 T HN 0.387 nan 8.240 nan 0.000 0.491 27 F N 2.675 122.362 119.950 -0.439 0.000 2.187 27 F HA 0.349 4.876 4.527 0.000 0.000 0.295 27 F C 1.488 177.122 175.800 -0.276 0.000 1.091 27 F CA 0.948 58.659 58.000 -0.482 0.000 1.308 27 F CB -0.528 37.947 39.000 -0.874 0.000 1.030 27 F HN 0.581 nan 8.300 nan 0.000 0.487 40 A N 0.738 123.550 122.820 -0.013 0.000 2.586 40 A HA 0.499 4.819 4.320 0.000 0.000 0.320 40 A C -0.838 176.735 177.584 -0.019 0.000 1.281 40 A CA -0.358 51.675 52.037 -0.007 0.000 0.775 40 A CB -0.056 18.951 19.000 0.012 0.000 1.122 40 A HN 0.236 nan 8.150 nan 0.000 0.470 41 N N 1.815 120.494 118.700 -0.036 0.000 2.411 41 N HA 0.406 5.146 4.740 0.000 0.000 0.259 41 N C 0.450 175.937 175.510 -0.039 0.000 1.103 41 N CA 0.694 53.712 53.050 -0.053 0.000 0.954 41 N CB 0.776 39.212 38.487 -0.084 0.000 1.085 41 N HN 0.651 nan 8.380 nan 0.000 0.485 42 S N 1.771 117.440 115.700 -0.052 0.000 2.788 42 S HA 0.854 5.324 4.470 0.000 0.000 0.291 42 S C 0.549 175.075 174.600 -0.123 0.000 1.061 42 S CA -0.545 57.626 58.200 -0.049 0.000 0.923 42 S CB 0.602 63.777 63.200 -0.040 0.000 1.339 42 S HN 0.451 nan 8.310 nan 0.000 0.591 43 G N -1.260 107.458 108.800 -0.137 0.000 2.795 43 G HA2 0.699 4.659 3.960 0.000 0.000 0.267 43 G HA3 0.699 4.659 3.960 0.000 0.000 0.267 43 G C -0.266 174.301 174.900 -0.555 0.000 1.362 43 G CA -0.684 44.117 45.100 -0.499 0.000 1.048 43 G HN 1.194 nan 8.290 nan 0.000 0.547 44 G N -1.810 106.423 108.800 -0.944 0.000 2.696 44 G HA2 0.583 4.543 3.960 0.000 0.000 0.295 44 G HA3 0.583 4.543 3.960 0.000 0.000 0.295 44 G C -1.671 172.840 174.900 -0.649 0.000 1.398 44 G CA -0.673 44.091 45.100 -0.559 0.000 0.920 44 G HN 0.332 nan 8.290 nan 0.000 0.492 45 F N -0.328 119.621 119.950 -0.002 0.000 2.483 45 F HA 0.578 5.105 4.527 0.000 0.000 0.329 45 F C -0.340 175.630 175.800 0.285 0.000 1.064 45 F CA -0.784 57.293 58.000 0.129 0.000 0.986 45 F CB 2.108 41.191 39.000 0.139 0.000 1.218 45 F HN 0.471 nan 8.300 nan 0.000 0.484 46 Y N 0.426 120.973 120.300 0.412 0.000 2.331 46 Y HA 0.529 5.079 4.550 0.000 0.000 0.338 46 Y C 0.412 176.419 175.900 0.178 0.000 0.976 46 Y CA -0.500 57.774 58.100 0.290 0.000 1.137 46 Y CB 1.398 40.013 38.460 0.258 0.000 1.172 46 Y HN 0.777 nan 8.280 nan 0.000 0.478 47 G N 2.871 111.403 108.800 -0.446 0.000 2.131 47 G HA2 0.214 4.174 3.960 0.000 0.000 0.201 47 G HA3 0.214 4.174 3.960 0.000 0.000 0.201 47 G C 0.037 174.858 174.900 -0.132 0.000 1.000 47 G CA -0.065 44.821 45.100 -0.356 0.000 0.680 47 G HN 1.771 nan 8.290 nan 0.000 0.514 48 G N -1.943 106.817 108.800 -0.066 0.000 2.327 48 G HA2 0.656 4.616 3.960 0.000 0.000 0.291 48 G HA3 0.656 4.616 3.960 0.000 0.000 0.291 48 G C 0.568 175.497 174.900 0.049 0.000 1.290 48 G CA 1.018 46.101 45.100 -0.027 0.000 0.857 48 G HN 1.565 nan 8.290 nan 0.000 0.520 49 S N -1.443 114.277 115.700 0.034 0.000 2.591 49 S HA 0.244 4.714 4.470 0.000 0.000 0.235 49 S C 1.514 176.195 174.600 0.136 0.000 1.074 49 S CA 0.798 59.060 58.200 0.102 0.000 0.925 49 S CB 0.080 63.320 63.200 0.067 0.000 0.818 49 S HN 0.433 nan 8.310 nan 0.000 0.535 50 L N 2.397 123.598 121.223 -0.037 0.000 2.693 50 L HA 0.517 4.857 4.340 0.000 0.000 0.235 50 L C 0.579 177.032 176.870 -0.694 0.000 1.127 50 L CA 0.240 55.001 54.840 -0.132 0.000 0.914 50 L CB 0.369 42.428 42.059 0.000 0.000 1.193 50 L HN 0.621 nan 8.230 nan 0.000 0.502 51 S N -2.514 112.726 115.700 -0.768 0.000 2.643 51 S HA 0.936 5.406 4.470 0.000 0.000 0.270 51 S C -0.377 173.974 174.600 -0.415 0.000 1.166 51 S CA -0.142 57.517 58.200 -0.902 0.000 0.815 51 S CB 2.062 64.998 63.200 -0.441 0.000 1.139 51 S HN 0.203 nan 8.310 nan 0.000 0.472 52 G N 0.142 108.848 108.800 -0.157 0.000 2.317 52 G HA2 0.424 4.384 3.960 0.000 0.000 0.293 52 G HA3 0.424 4.384 3.960 0.000 0.000 0.293 52 G C 0.134 175.137 174.900 0.172 0.000 1.287 52 G CA 0.154 45.310 45.100 0.093 0.000 0.850 52 G HN 1.712 nan 8.290 nan 0.000 0.515 53 S N -1.211 114.630 115.700 0.235 0.000 2.548 53 S HA 0.347 4.817 4.470 0.000 0.000 0.215 53 S C 0.641 175.385 174.600 0.240 0.000 0.976 53 S CA 1.169 59.498 58.200 0.214 0.000 0.908 53 S CB -0.235 63.099 63.200 0.225 0.000 0.781 53 S HN 1.226 nan 8.310 nan 0.000 0.519 54 Q N -1.103 118.892 119.800 0.326 0.000 2.633 54 Q HA 0.522 4.862 4.340 0.000 0.000 0.289 54 Q C -1.992 174.192 176.000 0.307 0.000 0.940 54 Q CA -1.205 54.763 55.803 0.275 0.000 0.785 54 Q CB 0.870 29.725 28.738 0.195 0.000 1.467 54 Q HN 0.264 nan 8.270 nan 0.000 0.401 55 Y N 0.593 120.869 120.300 -0.040 0.000 2.315 55 Y HA 0.754 5.304 4.550 0.000 0.000 0.324 55 Y C -1.727 173.882 175.900 -0.484 0.000 1.062 55 Y CA -0.265 57.632 58.100 -0.338 0.000 1.159 55 Y CB 1.510 39.746 38.460 -0.373 0.000 1.145 55 Y HN 1.010 nan 8.280 nan 0.000 0.442 56 A N 6.053 128.147 122.820 -1.211 0.000 2.313 56 A HA 0.920 5.240 4.320 0.000 0.000 0.323 56 A C -1.452 175.363 177.584 -1.283 0.000 1.133 56 A CA -0.852 50.486 52.037 -1.164 0.000 0.847 56 A CB 1.414 19.716 19.000 -1.162 0.000 1.308 56 A HN 0.999 nan 8.150 nan 0.000 0.475 57 I N -0.141 119.875 120.570 -0.923 0.000 2.744 57 I HA 0.364 4.534 4.170 0.000 0.000 0.285 57 I C -0.661 175.277 176.117 -0.299 0.000 1.530 57 I CA -0.063 60.864 61.300 -0.622 0.000 1.064 57 I CB 1.449 39.107 38.000 -0.570 0.000 1.429 57 I HN 0.750 nan 8.210 nan 0.000 0.425 58 S N 4.355 119.948 115.700 -0.179 0.000 2.713 58 S HA 0.591 5.061 4.470 0.000 0.000 0.283 58 S C -0.250 174.275 174.600 -0.125 0.000 1.161 58 S CA -0.167 57.987 58.200 -0.077 0.000 0.999 58 S CB 1.767 64.907 63.200 -0.101 0.000 1.039 58 S HN 0.739 nan 8.310 nan 0.000 0.548 59 S N 0.566 116.098 115.700 -0.281 0.000 2.586 59 S HA 0.285 4.755 4.470 0.000 0.000 0.274 59 S C 0.951 175.271 174.600 -0.467 0.000 1.281 59 S CA -0.121 57.627 58.200 -0.753 0.000 1.035 59 S CB 1.012 63.646 63.200 -0.944 0.000 0.962 59 S HN 0.825 nan 8.310 nan 0.000 0.512 60 T N 2.892 117.156 114.554 -0.483 0.000 3.081 60 T HA 0.310 4.660 4.350 0.000 0.000 0.250 60 T C 1.332 175.885 174.700 -0.245 0.000 1.100 60 T CA 0.904 62.835 62.100 -0.282 0.000 1.038 60 T CB -0.384 68.353 68.868 -0.218 0.000 0.962 60 T HN 0.667 nan 8.240 nan 0.000 0.516 61 A N 2.419 125.054 122.820 -0.309 0.000 1.884 61 A HA 0.125 4.445 4.320 0.000 0.000 0.212 61 A C 1.950 179.426 177.584 -0.180 0.000 1.265 61 A CA 1.068 52.971 52.037 -0.223 0.000 0.626 61 A CB -0.438 18.420 19.000 -0.237 0.000 0.943 61 A HN 0.628 nan 8.150 nan 0.000 0.466 62 N N -1.728 116.850 118.700 -0.203 0.000 2.299 62 N HA 0.020 4.760 4.740 0.000 0.000 0.187 62 N C 0.009 175.440 175.510 -0.131 0.000 1.099 62 N CA 0.765 53.730 53.050 -0.142 0.000 0.867 62 N CB 0.147 38.561 38.487 -0.123 0.000 0.974 62 N HN 0.309 nan 8.380 nan 0.000 0.477 63 Q N -1.286 118.412 119.800 -0.170 0.000 2.503 63 Q HA -0.137 4.203 4.340 0.000 0.000 0.267 63 Q C 0.218 176.158 176.000 -0.099 0.000 1.030 63 Q CA 0.975 56.698 55.803 -0.135 0.000 1.041 63 Q CB -2.075 26.604 28.738 -0.098 0.000 1.406 63 Q HN 0.465 nan 8.270 nan 0.000 0.524 64 V N -2.356 117.497 119.914 -0.102 0.000 3.154 64 V HA 0.080 4.200 4.120 0.000 0.000 0.221 64 V C 0.301 176.393 176.094 -0.003 0.000 1.504 64 V CA 1.155 63.429 62.300 -0.043 0.000 1.243 64 V CB 1.035 32.843 31.823 -0.025 0.000 1.115 64 V HN 0.246 nan 8.190 nan 0.000 0.481 65 T N 3.403 117.936 114.554 -0.035 0.000 2.793 65 T HA 0.592 4.942 4.350 0.000 0.000 0.289 65 T C -0.052 174.781 174.700 0.221 0.000 0.956 65 T CA 1.007 63.134 62.100 0.047 0.000 1.177 65 T CB 0.398 69.195 68.868 -0.118 0.000 0.897 65 T HN 0.869 nan 8.240 nan 0.000 0.533 66 A N 3.478 126.518 122.820 0.368 0.000 2.530 66 A HA 0.957 5.277 4.320 0.000 0.000 0.288 66 A C -1.163 176.769 177.584 0.580 0.000 1.172 66 A CA -1.061 51.212 52.037 0.394 0.000 0.733 66 A CB 1.502 20.573 19.000 0.118 0.000 1.320 66 A HN 0.829 nan 8.150 nan 0.000 0.419 67 F N -1.684 118.375 119.950 0.182 0.000 2.631 67 F HA 0.755 5.282 4.527 0.000 0.000 0.308 67 F C -1.554 174.115 175.800 -0.219 0.000 1.097 67 F CA -1.092 56.819 58.000 -0.148 0.000 0.952 67 F CB 1.601 40.256 39.000 -0.576 0.000 1.307 67 F HN 0.313 nan 8.300 nan 0.000 0.450 68 V N 3.032 122.894 119.914 -0.087 0.000 2.380 68 V HA 0.721 4.841 4.120 0.000 0.000 0.286 68 V C 0.145 176.250 176.094 0.018 0.000 1.015 68 V CA -0.627 61.598 62.300 -0.126 0.000 0.834 68 V CB 0.832 32.602 31.823 -0.087 0.000 1.009 68 V HN 1.167 nan 8.190 nan 0.000 0.428 69 A N 3.752 126.642 122.820 0.117 0.000 2.388 69 A HA 0.822 5.142 4.320 0.000 0.000 0.257 69 A C 0.636 178.285 177.584 0.108 0.000 1.095 69 A CA 0.431 52.553 52.037 0.141 0.000 0.791 69 A CB 0.725 19.865 19.000 0.234 0.000 1.029 69 A HN 1.025 nan 8.150 nan 0.000 0.489 70 G N -0.846 108.009 108.800 0.091 0.000 2.685 70 G HA2 0.772 4.732 3.960 0.000 0.000 0.298 70 G HA3 0.772 4.732 3.960 0.000 0.000 0.298 70 G C 0.238 175.196 174.900 0.097 0.000 1.277 70 G CA -0.102 45.055 45.100 0.095 0.000 0.986 70 G HN 2.095 nan 8.290 nan 0.000 0.487 71 G N 0.200 109.059 108.800 0.098 0.000 2.246 71 G HA2 0.098 4.058 3.960 0.000 0.000 0.196 71 G HA3 0.098 4.058 3.960 0.000 0.000 0.196 71 G C -0.707 174.245 174.900 0.086 0.000 1.180 71 G CA 0.246 45.396 45.100 0.084 0.000 1.291 71 G HN 1.474 nan 8.290 nan 0.000 0.508 72 N N 0.876 119.618 118.700 0.070 0.000 2.675 72 N HA 0.557 5.297 4.740 0.000 0.000 0.254 72 N C -0.773 174.739 175.510 0.004 0.000 1.224 72 N CA -0.353 52.724 53.050 0.044 0.000 0.777 72 N CB 0.306 38.808 38.487 0.026 0.000 1.256 72 N HN 0.595 nan 8.380 nan 0.000 0.531 73 L N 1.159 122.405 121.223 0.038 0.000 2.334 73 L HA 0.665 5.005 4.340 0.000 0.000 0.275 73 L C -0.008 176.736 176.870 -0.210 0.000 1.036 73 L CA -0.597 54.241 54.840 -0.003 0.000 0.807 73 L CB 2.000 44.205 42.059 0.243 0.000 1.231 73 L HN 0.280 nan 8.230 nan 0.000 0.438 74 T N 0.682 114.989 114.554 -0.411 0.000 2.991 74 T HA 0.300 4.650 4.350 0.000 0.000 0.303 74 T C -1.424 173.054 174.700 -0.370 0.000 1.015 74 T CA -0.490 61.274 62.100 -0.559 0.000 1.007 74 T CB 1.186 69.636 68.868 -0.697 0.000 1.034 74 T HN 0.338 nan 8.240 nan 0.000 0.446 75 Y N 3.102 123.208 120.300 -0.324 0.000 2.341 75 Y HA 0.501 5.051 4.550 0.000 0.000 0.337 75 Y C 0.454 176.349 175.900 -0.008 0.000 1.014 75 Y CA -0.682 57.403 58.100 -0.026 0.000 1.111 75 Y CB 1.125 39.691 38.460 0.177 0.000 1.194 75 Y HN 0.653 nan 8.280 nan 0.000 0.462 76 T N 5.892 120.134 114.554 -0.520 0.000 2.781 76 T HA 0.180 4.530 4.350 0.000 0.000 0.305 76 T C 0.686 174.954 174.700 -0.721 0.000 1.001 76 T CA -0.751 61.104 62.100 -0.408 0.000 0.950 76 T CB 0.965 69.701 68.868 -0.219 0.000 0.955 76 T HN 0.725 nan 8.240 nan 0.000 0.471 77 L N 2.615 123.534 121.223 -0.508 0.000 1.921 77 L HA 0.202 4.543 4.340 0.000 0.000 0.219 77 L C 1.243 177.540 176.870 -0.955 0.000 1.081 77 L CA 1.897 56.342 54.840 -0.659 0.000 0.771 77 L CB -0.700 41.111 42.059 -0.414 0.000 0.888 77 L HN 0.759 nan 8.230 nan 0.000 0.433 78 F N -1.731 118.065 119.950 -0.257 0.000 2.688 78 F HA 0.306 4.833 4.527 0.000 0.000 0.310 78 F C 0.567 176.280 175.800 -0.146 0.000 1.098 78 F CA -0.851 57.022 58.000 -0.213 0.000 1.228 78 F CB -0.503 38.440 39.000 -0.095 0.000 1.042 78 F HN 0.087 nan 8.300 nan 0.000 0.557 79 N N 2.134 120.813 118.700 -0.034 0.000 2.430 79 N HA -0.043 4.697 4.740 0.000 0.000 0.265 79 N C -0.043 175.418 175.510 -0.082 0.000 1.100 79 N CA 0.126 53.153 53.050 -0.039 0.000 0.961 79 N CB 0.416 38.873 38.487 -0.050 0.000 1.075 79 N HN 0.064 nan 8.380 nan 0.000 0.478 80 E N 3.985 124.152 120.200 -0.054 0.000 2.465 80 E HA 0.050 4.400 4.350 0.000 0.000 0.260 80 E C -2.212 174.314 176.600 -0.123 0.000 0.980 80 E CA -0.887 55.469 56.400 -0.072 0.000 0.927 80 E CB 0.334 30.006 29.700 -0.047 0.000 0.934 80 E HN 0.414 nan 8.360 nan 0.000 0.459 81 P HA 0.163 nan 4.420 nan 0.000 0.282 81 P C -1.073 176.129 177.300 -0.163 0.000 1.262 81 P CA -0.214 62.800 63.100 -0.143 0.000 0.773 81 P CB 1.130 32.714 31.700 -0.194 0.000 0.879 82 A N 3.339 126.110 122.820 -0.082 0.000 2.425 82 A HA 0.156 4.476 4.320 0.000 0.000 0.242 82 A C 0.452 177.989 177.584 -0.078 0.000 1.077 82 A CA -0.028 51.943 52.037 -0.110 0.000 0.781 82 A CB -0.653 18.372 19.000 0.042 0.000 1.020 82 A HN 0.770 nan 8.150 nan 0.000 0.494 83 H N -0.515 118.434 119.070 -0.202 0.000 2.692 83 H HA -0.147 4.409 4.556 0.000 0.000 0.316 83 H C 0.327 175.602 175.328 -0.088 0.000 1.176 83 H CA 1.356 57.341 56.048 -0.105 0.000 1.142 83 H CB -2.181 27.689 29.762 0.181 0.000 1.475 83 H HN 1.075 nan 8.280 nan 0.000 0.423 84 T N -2.023 112.367 114.554 -0.273 0.000 2.906 84 T HA 0.596 4.946 4.350 0.000 0.000 0.295 84 T C -0.285 174.498 174.700 0.139 0.000 1.061 84 T CA -1.193 60.818 62.100 -0.147 0.000 1.000 84 T CB 2.955 71.531 68.868 -0.487 0.000 1.103 84 T HN 0.125 nan 8.240 nan 0.000 0.486 85 L N 3.512 125.031 121.223 0.494 0.000 2.343 85 L HA 0.717 5.057 4.340 0.000 0.000 0.278 85 L C -1.278 175.773 176.870 0.302 0.000 0.996 85 L CA -0.811 54.264 54.840 0.391 0.000 0.831 85 L CB 0.681 42.941 42.059 0.335 0.000 1.232 85 L HN 0.863 nan 8.230 nan 0.000 0.413 86 Y N 3.426 123.781 120.300 0.091 0.000 2.633 86 Y HA 1.034 5.584 4.550 0.000 0.000 0.339 86 Y C 0.255 176.186 175.900 0.052 0.000 1.045 86 Y CA -0.559 57.571 58.100 0.050 0.000 1.098 86 Y CB 1.349 39.807 38.460 -0.002 0.000 1.296 86 Y HN 0.921 nan 8.280 nan 0.000 0.494 87 G N 0.902 109.759 108.800 0.095 0.000 2.250 87 G HA2 0.239 4.199 3.960 0.000 0.000 0.252 87 G HA3 0.239 4.199 3.960 0.000 0.000 0.252 87 G C -2.004 172.931 174.900 0.057 0.000 1.325 87 G CA -1.121 43.981 45.100 0.004 0.000 1.091 87 G HN 0.727 nan 8.290 nan 0.000 0.476 88 Q N -0.359 119.465 119.800 0.040 0.000 2.348 88 Q HA 0.691 5.031 4.340 0.000 0.000 0.265 88 Q C -0.541 175.494 176.000 0.057 0.000 0.998 88 Q CA -0.448 55.387 55.803 0.054 0.000 0.831 88 Q CB 2.047 30.817 28.738 0.053 0.000 1.251 88 Q HN 0.677 nan 8.270 nan 0.000 0.456 89 L N 3.095 124.354 121.223 0.059 0.000 2.255 89 L HA 0.382 4.722 4.340 0.000 0.000 0.289 89 L C -0.526 176.382 176.870 0.064 0.000 1.046 89 L CA 0.443 55.319 54.840 0.059 0.000 0.816 89 L CB 0.562 42.649 42.059 0.046 0.000 1.197 89 L HN 0.573 nan 8.230 nan 0.000 0.427 90 D N 1.051 121.491 120.400 0.067 0.000 2.844 90 D HA 0.135 4.775 4.640 0.000 0.000 0.271 90 D C 0.626 176.967 176.300 0.069 0.000 1.386 90 D CA 0.903 54.945 54.000 0.069 0.000 1.053 90 D CB -0.049 40.789 40.800 0.063 0.000 1.107 90 D HN 0.586 nan 8.370 nan 0.000 0.395 91 S N -0.048 115.689 115.700 0.061 0.000 2.681 91 S HA 0.528 4.998 4.470 0.000 0.000 0.270 91 S C -0.266 174.372 174.600 0.064 0.000 1.209 91 S CA -0.564 57.673 58.200 0.063 0.000 0.988 91 S CB 1.649 64.875 63.200 0.044 0.000 1.006 91 S HN 0.160 nan 8.310 nan 0.000 0.558 92 L N 1.247 122.518 121.223 0.081 0.000 2.408 92 L HA 0.359 4.699 4.340 0.000 0.000 0.260 92 L C -0.935 175.958 176.870 0.038 0.000 1.305 92 L CA 0.208 55.061 54.840 0.022 0.000 0.850 92 L CB 0.811 42.880 42.059 0.017 0.000 1.004 92 L HN 0.782 nan 8.230 nan 0.000 0.506 93 S N 2.784 118.467 115.700 -0.029 0.000 2.513 93 S HA 0.719 5.189 4.470 0.000 0.000 0.276 93 S C -0.356 174.188 174.600 -0.092 0.000 1.254 93 S CA -0.043 58.170 58.200 0.022 0.000 1.053 93 S CB 0.481 63.693 63.200 0.020 0.000 0.958 93 S HN 0.329 nan 8.310 nan 0.000 0.491 94 F N 0.785 120.762 119.950 0.045 0.000 2.575 94 F HA 0.860 5.387 4.527 0.000 0.000 0.330 94 F C 1.036 176.933 175.800 0.161 0.000 1.056 94 F CA -0.281 57.774 58.000 0.091 0.000 0.964 94 F CB 2.117 41.050 39.000 -0.111 0.000 1.258 94 F HN 0.812 nan 8.300 nan 0.000 0.484 95 G N 0.647 109.765 108.800 0.529 0.000 2.368 95 G HA2 0.295 4.255 3.960 0.000 0.000 0.269 95 G HA3 0.295 4.255 3.960 0.000 0.000 0.269 95 G C -2.481 172.633 174.900 0.356 0.000 1.291 95 G CA -0.879 44.448 45.100 0.379 0.000 0.903 95 G HN 0.410 nan 8.290 nan 0.000 0.483 96 D N 0.201 120.735 120.400 0.224 0.000 2.649 96 D HA 0.649 5.289 4.640 0.000 0.000 0.249 96 D C 0.421 176.784 176.300 0.105 0.000 1.112 96 D CA 1.188 55.283 54.000 0.159 0.000 0.850 96 D CB 1.362 42.237 40.800 0.126 0.000 1.399 96 D HN 1.793 nan 8.370 nan 0.000 0.503 97 G N 0.877 109.724 108.800 0.078 0.000 2.879 97 G HA2 -0.089 3.871 3.960 0.000 0.000 0.686 97 G HA3 -0.089 3.871 3.960 0.000 0.000 0.686 97 G C -1.104 173.823 174.900 0.045 0.000 1.115 97 G CA -0.842 44.285 45.100 0.046 0.000 0.770 97 G HN 0.426 nan 8.290 nan 0.000 0.601 98 L N 1.108 122.349 121.223 0.031 0.000 2.342 98 L HA 0.838 5.178 4.340 0.000 0.000 0.271 98 L C 0.500 177.400 176.870 0.049 0.000 1.008 98 L CA -0.921 53.947 54.840 0.047 0.000 0.818 98 L CB 2.391 44.476 42.059 0.043 0.000 1.296 98 L HN 0.691 nan 8.230 nan 0.000 0.427 99 S N 0.022 115.755 115.700 0.055 0.000 2.569 99 S HA 0.837 5.307 4.470 0.000 0.000 0.280 99 S C 0.014 174.588 174.600 -0.044 0.000 1.111 99 S CA 0.040 58.245 58.200 0.009 0.000 0.887 99 S CB 1.974 65.169 63.200 -0.009 0.000 1.095 99 S HN 1.099 nan 8.310 nan 0.000 0.476 100 G N 0.938 109.682 108.800 -0.095 0.000 2.601 100 G HA2 0.211 4.171 3.960 0.000 0.000 0.261 100 G HA3 0.211 4.171 3.960 0.000 0.000 0.261 100 G C 0.725 175.381 174.900 -0.407 0.000 1.289 100 G CA 0.501 45.481 45.100 -0.200 0.000 0.920 100 G HN 2.168 nan 8.290 nan 0.000 0.571 101 G N -2.828 105.584 108.800 -0.647 0.000 2.336 101 G HA2 -0.074 3.886 3.960 0.000 0.000 0.194 101 G HA3 -0.074 3.886 3.960 0.000 0.000 0.194 101 G C 0.583 175.322 174.900 -0.269 0.000 0.999 101 G CA 1.066 45.460 45.100 -1.176 0.000 0.669 101 G HN 0.993 nan 8.290 nan 0.000 0.482 102 D N 0.164 120.498 120.400 -0.110 0.000 2.844 102 D HA 0.152 4.792 4.640 0.000 0.000 0.271 102 D C 2.686 178.999 176.300 0.021 0.000 1.386 102 D CA 2.330 56.312 54.000 -0.030 0.000 1.053 102 D CB -0.680 40.102 40.800 -0.031 0.000 1.107 102 D HN 0.444 nan 8.370 nan 0.000 0.395 103 T N -1.875 112.699 114.554 0.033 0.000 3.044 103 T HA 0.182 4.532 4.350 0.000 0.000 0.255 103 T C 0.918 175.703 174.700 0.141 0.000 1.073 103 T CA 0.035 62.169 62.100 0.057 0.000 1.125 103 T CB 0.166 69.044 68.868 0.016 0.000 0.908 103 T HN -0.115 nan 8.240 nan 0.000 0.480 104 S N 2.527 118.276 115.700 0.082 0.000 2.578 104 S HA 0.633 5.103 4.470 0.000 0.000 0.301 104 S C -2.784 171.649 174.600 -0.278 0.000 1.091 104 S CA -1.311 56.873 58.200 -0.026 0.000 1.032 104 S CB 1.794 64.946 63.200 -0.080 0.000 1.064 104 S HN 0.142 nan 8.310 nan 0.000 0.508 105 P HA 0.129 nan 4.420 nan 0.000 0.271 105 P C -0.932 176.021 177.300 -0.579 0.000 1.233 105 P CA -0.128 62.292 63.100 -1.132 0.000 0.789 105 P CB 0.167 31.412 31.700 -0.757 0.000 0.951 106 Y N 0.089 120.177 120.300 -0.354 0.000 2.346 106 Y HA 0.333 4.883 4.550 0.000 0.000 0.330 106 Y C 1.177 176.986 175.900 -0.152 0.000 1.178 106 Y CA 0.957 58.947 58.100 -0.183 0.000 1.331 106 Y CB 0.450 38.818 38.460 -0.154 0.000 1.253 106 Y HN 0.312 nan 8.280 nan 0.000 0.529 107 S N 2.538 118.266 115.700 0.047 0.000 2.556 107 S HA 0.610 5.080 4.470 0.000 0.000 0.271 107 S C -1.304 173.315 174.600 0.031 0.000 1.135 107 S CA -1.122 57.086 58.200 0.013 0.000 0.858 107 S CB 1.402 64.587 63.200 -0.024 0.000 1.114 107 S HN 0.387 nan 8.310 nan 0.000 0.468 108 I N 2.425 123.013 120.570 0.030 0.000 2.474 108 I HA 0.241 4.411 4.170 0.000 0.000 0.287 108 I C 1.592 177.733 176.117 0.040 0.000 1.048 108 I CA -0.005 61.325 61.300 0.049 0.000 1.383 108 I CB 1.281 39.325 38.000 0.074 0.000 1.412 108 I HN 0.928 nan 8.210 nan 0.000 0.531 109 Q N 5.587 125.413 119.800 0.044 0.000 2.083 109 Q HA -0.052 4.288 4.340 0.000 0.000 0.198 109 Q C 0.341 176.364 176.000 0.038 0.000 0.969 109 Q CA 1.395 57.217 55.803 0.033 0.000 0.838 109 Q CB 0.247 29.003 28.738 0.030 0.000 0.900 109 Q HN 0.526 nan 8.270 nan 0.000 0.436 110 V N 2.015 121.965 119.914 0.059 0.000 2.320 110 V HA 0.476 4.596 4.120 0.000 0.000 0.268 110 V C -2.731 173.417 176.094 0.091 0.000 1.021 110 V CA -2.634 59.706 62.300 0.067 0.000 0.813 110 V CB 1.031 32.897 31.823 0.072 0.000 1.054 110 V HN 0.125 nan 8.190 nan 0.000 0.444 111 P HA 0.322 nan 4.420 nan 0.000 0.268 111 P C -0.573 176.764 177.300 0.061 0.000 1.205 111 P CA 0.265 63.400 63.100 0.057 0.000 0.771 111 P CB 1.067 32.774 31.700 0.012 0.000 0.858 112 D N 0.526 120.937 120.400 0.019 0.000 3.194 112 D HA 0.144 4.784 4.640 0.000 0.000 0.290 112 D C -0.229 175.778 176.300 -0.489 0.000 1.280 112 D CA 0.846 54.773 54.000 -0.121 0.000 1.058 112 D CB 0.295 41.037 40.800 -0.096 0.000 1.241 112 D HN 0.057 nan 8.370 nan 0.000 0.421 113 V N 0.295 119.882 119.914 -0.546 0.000 2.686 113 V HA 0.582 4.702 4.120 0.000 0.000 0.306 113 V C -0.950 174.980 176.094 -0.274 0.000 1.065 113 V CA -0.722 61.147 62.300 -0.718 0.000 0.894 113 V CB 2.082 33.071 31.823 -1.389 0.000 1.004 113 V HN 0.096 nan 8.190 nan 0.000 0.424 114 S N 3.909 119.426 115.700 -0.306 0.000 2.538 114 S HA 0.856 5.326 4.470 0.000 0.000 0.288 114 S C -1.194 173.246 174.600 -0.268 0.000 1.108 114 S CA -0.314 57.818 58.200 -0.113 0.000 0.971 114 S CB 0.953 64.094 63.200 -0.097 0.000 1.041 114 S HN 0.376 nan 8.310 nan 0.000 0.483 115 F N 1.942 121.900 119.950 0.013 0.000 2.629 115 F HA 0.933 5.460 4.527 0.000 0.000 0.386 115 F C 1.174 176.902 175.800 -0.120 0.000 1.135 115 F CA -0.126 57.830 58.000 -0.073 0.000 1.116 115 F CB 1.780 40.776 39.000 -0.008 0.000 1.426 115 F HN 0.853 nan 8.300 nan 0.000 0.501 116 G N -1.614 107.197 108.800 0.018 0.000 2.377 116 G HA2 0.438 4.398 3.960 0.000 0.000 0.297 116 G HA3 0.438 4.398 3.960 0.000 0.000 0.297 116 G C -0.331 174.517 174.900 -0.087 0.000 1.547 116 G CA -0.077 45.001 45.100 -0.037 0.000 0.833 116 G HN 1.300 nan 8.290 nan 0.000 0.583 117 G N -0.911 107.900 108.800 0.018 0.000 2.314 117 G HA2 -0.158 3.802 3.960 0.000 0.000 0.292 117 G HA3 -0.158 3.802 3.960 0.000 0.000 0.292 117 G C 1.009 176.035 174.900 0.210 0.000 1.059 117 G CA 0.733 45.886 45.100 0.089 0.000 0.982 117 G HN 1.208 nan 8.290 nan 0.000 0.505 118 L N -0.684 120.653 121.223 0.190 0.000 2.418 118 L HA 0.058 4.398 4.340 0.000 0.000 0.218 118 L C 1.442 178.412 176.870 0.166 0.000 1.125 118 L CA 0.341 55.325 54.840 0.241 0.000 0.835 118 L CB -0.324 41.832 42.059 0.162 0.000 0.953 118 L HN 0.348 nan 8.230 nan 0.000 0.454 119 N N 1.267 120.044 118.700 0.130 0.000 2.696 119 N HA -0.215 4.525 4.740 0.000 0.000 0.254 119 N C -0.318 175.241 175.510 0.081 0.000 0.988 119 N CA 0.784 53.892 53.050 0.097 0.000 0.775 119 N CB -0.990 37.556 38.487 0.098 0.000 0.933 119 N HN 0.153 nan 8.380 nan 0.000 0.539 120 L N 0.217 121.486 121.223 0.076 0.000 2.255 120 L HA 0.431 4.771 4.340 0.000 0.000 0.289 120 L C -0.024 176.881 176.870 0.058 0.000 1.046 120 L CA 0.122 54.998 54.840 0.060 0.000 0.816 120 L CB 1.062 43.152 42.059 0.052 0.000 1.197 120 L HN 0.136 nan 8.230 nan 0.000 0.427 121 S N 3.381 119.115 115.700 0.056 0.000 2.521 121 S HA 0.709 5.179 4.470 0.000 0.000 0.295 121 S C -0.822 173.817 174.600 0.065 0.000 1.098 121 S CA -0.310 57.928 58.200 0.063 0.000 0.999 121 S CB 1.440 64.676 63.200 0.060 0.000 1.034 121 S HN 0.669 nan 8.310 nan 0.000 0.483 122 S N 4.009 119.760 115.700 0.085 0.000 2.733 122 S HA 0.436 4.906 4.470 0.000 0.000 0.294 122 S C -0.200 174.475 174.600 0.125 0.000 1.149 122 S CA -0.826 57.427 58.200 0.088 0.000 1.034 122 S CB 0.719 63.974 63.200 0.091 0.000 1.015 122 S HN 0.782 nan 8.310 nan 0.000 0.486 123 L N 1.486 122.756 121.223 0.079 0.000 2.476 123 L HA 0.489 4.829 4.340 0.000 0.000 0.255 123 L C 0.789 177.629 176.870 -0.051 0.000 1.218 123 L CA -0.786 54.092 54.840 0.062 0.000 0.819 123 L CB 0.270 42.333 42.059 0.007 0.000 1.119 123 L HN 0.521 nan 8.230 nan 0.000 0.485 124 Q N 0.307 119.918 119.800 -0.316 0.000 2.870 124 Q HA 0.240 4.580 4.340 0.000 0.000 0.193 124 Q C 0.878 176.696 176.000 -0.304 0.000 1.148 124 Q CA 0.798 56.235 55.803 -0.610 0.000 1.212 124 Q CB 0.503 28.611 28.738 -1.049 0.000 1.290 124 Q HN 1.046 nan 8.270 nan 0.000 0.686 125 A N -0.543 122.105 122.820 -0.287 0.000 3.383 125 A HA -0.238 4.082 4.320 0.000 0.000 0.264 125 A C 0.838 178.342 177.584 -0.134 0.000 1.154 125 A CA 1.657 53.585 52.037 -0.181 0.000 1.179 125 A CB -1.813 17.100 19.000 -0.146 0.000 1.133 125 A HN 0.807 nan 8.150 nan 0.000 0.933 126 Q N -1.374 118.342 119.800 -0.141 0.000 2.280 126 Q HA 0.402 4.742 4.340 0.000 0.000 0.228 126 Q C 1.489 177.411 176.000 -0.130 0.000 0.857 126 Q CA 0.737 56.480 55.803 -0.100 0.000 0.939 126 Q CB 0.701 29.403 28.738 -0.061 0.000 1.114 126 Q HN 1.891 nan 8.270 nan 0.000 0.514 127 G N 1.576 110.251 108.800 -0.208 0.000 2.566 127 G HA2 -0.344 3.616 3.960 0.000 0.000 0.280 127 G HA3 -0.344 3.616 3.960 0.000 0.000 0.280 127 G C 0.212 174.811 174.900 -0.502 0.000 1.225 127 G CA 0.352 45.250 45.100 -0.337 0.000 0.966 127 G HN 0.510 nan 8.290 nan 0.000 0.560 128 H N 0.991 119.822 119.070 -0.399 0.000 2.555 128 H HA 0.041 4.597 4.556 0.000 0.000 0.269 128 H C 1.508 176.730 175.328 -0.177 0.000 0.988 128 H CA 1.207 56.921 56.048 -0.557 0.000 1.178 128 H CB 0.195 29.713 29.762 -0.406 0.000 1.373 128 H HN 0.391 nan 8.280 nan 0.000 0.588 129 D N 0.755 121.144 120.400 -0.019 0.000 2.355 129 D HA 0.025 4.665 4.640 0.000 0.000 0.218 129 D C 1.438 177.754 176.300 0.027 0.000 1.004 129 D CA 0.085 54.097 54.000 0.020 0.000 0.880 129 D CB -0.122 40.681 40.800 0.005 0.000 0.911 129 D HN 0.284 nan 8.370 nan 0.000 0.528 130 G N 0.316 109.124 108.800 0.013 0.000 2.491 130 G HA2 0.171 4.131 3.960 0.000 0.000 0.238 130 G HA3 0.171 4.131 3.960 0.000 0.000 0.238 130 G C 1.416 176.375 174.900 0.099 0.000 1.277 130 G CA -0.514 44.616 45.100 0.050 0.000 0.851 130 G HN 0.010 nan 8.290 nan 0.000 0.573 131 V N 2.412 122.373 119.914 0.078 0.000 2.307 131 V HA -0.157 3.963 4.120 0.000 0.000 0.245 131 V C 2.951 179.097 176.094 0.086 0.000 1.045 131 V CA 1.443 63.786 62.300 0.072 0.000 1.024 131 V CB -0.652 31.200 31.823 0.049 0.000 0.651 131 V HN 0.528 nan 8.190 nan 0.000 0.449 132 V N 0.106 120.079 119.914 0.098 0.000 2.407 132 V HA -0.311 3.809 4.120 0.000 0.000 0.248 132 V C 2.394 178.554 176.094 0.110 0.000 1.055 132 V CA 2.582 64.936 62.300 0.090 0.000 1.049 132 V CB -0.910 30.972 31.823 0.099 0.000 0.662 132 V HN 0.722 nan 8.190 nan 0.000 0.455 133 H N -0.432 118.677 119.070 0.065 0.000 2.326 133 H HA -0.132 4.424 4.556 0.000 0.000 0.301 133 H C 2.451 177.851 175.328 0.120 0.000 1.081 133 H CA 1.655 57.755 56.048 0.087 0.000 1.334 133 H CB 0.094 29.889 29.762 0.054 0.000 1.385 133 H HN 0.246 nan 8.280 nan 0.000 0.504 134 Q N 0.261 120.200 119.800 0.231 0.000 2.062 134 Q HA -0.167 4.173 4.340 0.000 0.000 0.209 134 Q C 2.582 178.642 176.000 0.100 0.000 0.996 134 Q CA 1.666 57.576 55.803 0.179 0.000 0.859 134 Q CB -0.922 27.894 28.738 0.130 0.000 0.920 134 Q HN 0.488 nan 8.270 nan 0.000 0.415 135 V N -0.093 119.846 119.914 0.042 0.000 2.379 135 V HA -0.153 3.967 4.120 0.000 0.000 0.245 135 V C 2.198 178.257 176.094 -0.059 0.000 1.044 135 V CA 1.434 63.721 62.300 -0.022 0.000 1.036 135 V CB -0.174 31.620 31.823 -0.049 0.000 0.664 135 V HN 0.162 nan 8.190 nan 0.000 0.453 136 V N -0.532 119.354 119.914 -0.046 0.000 2.453 136 V HA -0.179 3.941 4.120 0.000 0.000 0.247 136 V C 2.285 178.376 176.094 -0.005 0.000 1.048 136 V CA 2.290 64.565 62.300 -0.042 0.000 1.049 136 V CB -0.918 30.846 31.823 -0.098 0.000 0.672 136 V HN 0.755 nan 8.190 nan 0.000 0.457 137 Y N 1.942 122.130 120.300 -0.185 0.000 2.293 137 Y HA -0.065 4.484 4.550 0.000 0.000 0.291 137 Y C 2.286 178.174 175.900 -0.020 0.000 1.137 137 Y CA 1.518 59.531 58.100 -0.145 0.000 1.202 137 Y CB -0.556 37.734 38.460 -0.284 0.000 0.990 137 Y HN 0.206 nan 8.280 nan 0.000 0.537 138 G N 0.184 109.022 108.800 0.064 0.000 2.402 138 G HA2 -0.213 3.747 3.960 0.000 0.000 0.216 138 G HA3 -0.213 3.747 3.960 0.000 0.000 0.216 138 G C 1.638 176.510 174.900 -0.047 0.000 1.162 138 G CA 1.035 46.148 45.100 0.021 0.000 0.777 138 G HN 0.438 nan 8.290 nan 0.000 0.539 139 L N 0.011 121.186 121.223 -0.081 0.000 2.083 139 L HA -0.037 4.303 4.340 0.000 0.000 0.209 139 L C 3.069 179.925 176.870 -0.024 0.000 1.083 139 L CA 0.845 55.619 54.840 -0.111 0.000 0.752 139 L CB -0.328 41.391 42.059 -0.567 0.000 0.899 139 L HN 0.243 nan 8.230 nan 0.000 0.433 140 M N -0.565 119.069 119.600 0.056 0.000 2.213 140 M HA -0.139 4.341 4.480 0.000 0.000 0.263 140 M C 1.907 178.288 176.300 0.135 0.000 1.062 140 M CA 1.784 57.156 55.300 0.119 0.000 1.105 140 M CB -0.397 32.204 32.600 0.002 0.000 1.385 140 M HN 0.328 nan 8.290 nan 0.000 0.417 141 S N -0.898 114.790 115.700 -0.020 0.000 2.582 141 S HA 0.384 4.854 4.470 0.000 0.000 0.234 141 S C 1.156 175.808 174.600 0.086 0.000 0.961 141 S CA 0.068 58.280 58.200 0.021 0.000 0.953 141 S CB -0.089 63.062 63.200 -0.082 0.000 0.800 141 S HN 0.653 nan 8.310 nan 0.000 0.471 142 G N 1.518 110.379 108.800 0.102 0.000 2.246 142 G HA2 -0.233 3.727 3.960 0.000 0.000 0.273 142 G HA3 -0.233 3.727 3.960 0.000 0.000 0.273 142 G C -0.436 174.504 174.900 0.067 0.000 1.055 142 G CA 0.184 45.340 45.100 0.093 0.000 0.851 142 G HN 0.661 nan 8.290 nan 0.000 0.500 143 D N 0.047 120.475 120.400 0.046 0.000 2.446 143 D HA 0.503 5.143 4.640 0.000 0.000 0.251 143 D C 1.584 177.891 176.300 0.013 0.000 1.137 143 D CA 0.155 54.176 54.000 0.034 0.000 0.890 143 D CB 0.440 41.263 40.800 0.038 0.000 1.071 143 D HN 0.189 nan 8.370 nan 0.000 0.528 144 T N -0.149 114.405 114.554 -0.000 0.000 3.148 144 T HA 0.142 4.492 4.350 0.000 0.000 0.253 144 T C 1.906 176.573 174.700 -0.056 0.000 1.134 144 T CA 0.316 62.380 62.100 -0.061 0.000 1.051 144 T CB 0.200 69.003 68.868 -0.108 0.000 0.959 144 T HN 0.271 nan 8.240 nan 0.000 0.525 145 G N 1.908 110.700 108.800 -0.015 0.000 2.476 145 G HA2 -0.125 3.835 3.960 0.000 0.000 0.218 145 G HA3 -0.125 3.835 3.960 0.000 0.000 0.218 145 G C 1.835 176.734 174.900 -0.001 0.000 1.164 145 G CA 0.769 45.872 45.100 0.006 0.000 0.768 145 G HN 0.717 nan 8.290 nan 0.000 0.560 146 A N -0.006 122.815 122.820 0.001 0.000 1.972 146 A HA 0.110 4.430 4.320 0.000 0.000 0.219 146 A C 2.332 179.896 177.584 -0.032 0.000 1.169 146 A CA 1.714 53.753 52.037 0.003 0.000 0.635 146 A CB -0.302 18.715 19.000 0.028 0.000 0.810 146 A HN 0.479 nan 8.150 nan 0.000 0.446 147 L N -0.060 121.120 121.223 -0.072 0.000 2.095 147 L HA -0.026 4.314 4.340 0.000 0.000 0.204 147 L C 2.059 178.859 176.870 -0.117 0.000 1.080 147 L CA 2.224 56.991 54.840 -0.122 0.000 0.759 147 L CB -0.766 41.179 42.059 -0.189 0.000 0.914 147 L HN 0.489 nan 8.230 nan 0.000 0.439 148 E N -0.588 119.559 120.200 -0.089 0.000 2.058 148 E HA -0.226 4.124 4.350 0.000 0.000 0.194 148 E C 1.871 178.452 176.600 -0.033 0.000 0.997 148 E CA 1.938 58.307 56.400 -0.053 0.000 0.801 148 E CB -0.384 29.321 29.700 0.008 0.000 0.746 148 E HN 0.702 nan 8.360 nan 0.000 0.450 149 T N -1.475 113.067 114.554 -0.020 0.000 3.098 149 T HA 0.073 4.423 4.350 0.000 0.000 0.266 149 T C 1.688 176.374 174.700 -0.022 0.000 1.145 149 T CA 0.803 62.896 62.100 -0.013 0.000 1.092 149 T CB 0.129 68.997 68.868 0.000 0.000 0.908 149 T HN 0.155 nan 8.240 nan 0.000 0.526 150 A N 0.660 123.458 122.820 -0.038 0.000 2.063 150 A HA 0.509 4.829 4.320 0.000 0.000 0.211 150 A C 2.168 179.722 177.584 -0.050 0.000 1.177 150 A CA 0.018 52.032 52.037 -0.038 0.000 0.759 150 A CB -0.317 18.659 19.000 -0.041 0.000 0.857 150 A HN 0.488 nan 8.150 nan 0.000 0.468 151 L N -0.222 120.959 121.223 -0.071 0.000 2.209 151 L HA -0.064 4.276 4.340 0.000 0.000 0.207 151 L C 1.932 178.762 176.870 -0.066 0.000 1.094 151 L CA 0.509 55.304 54.840 -0.074 0.000 0.790 151 L CB -0.378 41.624 42.059 -0.095 0.000 0.932 151 L HN 0.283 nan 8.230 nan 0.000 0.447 152 N N 0.604 119.275 118.700 -0.049 0.000 2.223 152 N HA -0.131 4.609 4.740 0.000 0.000 0.185 152 N C 1.803 177.288 175.510 -0.041 0.000 1.016 152 N CA 1.464 54.490 53.050 -0.039 0.000 0.863 152 N CB -0.430 38.040 38.487 -0.027 0.000 0.983 152 N HN 0.314 nan 8.380 nan 0.000 0.429 153 G N -0.125 108.651 108.800 -0.041 0.000 2.572 153 G HA2 -0.043 3.917 3.960 0.000 0.000 0.216 153 G HA3 -0.043 3.917 3.960 0.000 0.000 0.216 153 G C 1.287 176.155 174.900 -0.052 0.000 1.133 153 G CA 0.114 45.191 45.100 -0.038 0.000 0.791 153 G HN 0.151 nan 8.290 nan 0.000 0.538 154 I N 0.354 120.874 120.570 -0.083 0.000 2.628 154 I HA 0.166 4.336 4.170 0.000 0.000 0.255 154 I C 2.360 178.403 176.117 -0.123 0.000 1.119 154 I CA 0.559 61.774 61.300 -0.142 0.000 1.448 154 I CB -0.784 37.057 38.000 -0.265 0.000 1.133 154 I HN 0.121 nan 8.210 nan 0.000 0.438 155 L N 0.467 121.626 121.223 -0.108 0.000 2.599 155 L HA -0.055 4.285 4.340 0.000 0.000 0.230 155 L C 1.881 178.788 176.870 0.061 0.000 1.141 155 L CA 0.300 55.138 54.840 -0.003 0.000 0.877 155 L CB -0.412 41.607 42.059 -0.066 0.000 1.009 155 L HN 0.159 nan 8.230 nan 0.000 0.447 156 D N 0.915 121.315 120.400 0.000 0.000 2.178 156 D HA -0.209 4.431 4.640 0.000 0.000 0.201 156 D C 1.530 177.808 176.300 -0.038 0.000 0.980 156 D CA 1.250 55.240 54.000 -0.016 0.000 0.842 156 D CB 0.191 40.972 40.800 -0.032 0.000 0.948 156 D HN 0.197 nan 8.370 nan 0.000 0.472 157 D N -1.177 119.171 120.400 -0.087 0.000 2.312 157 D HA -0.118 4.522 4.640 0.000 0.000 0.211 157 D C 0.865 176.959 176.300 -0.342 0.000 0.964 157 D CA 0.641 54.498 54.000 -0.238 0.000 0.877 157 D CB -0.229 40.352 40.800 -0.365 0.000 0.924 157 D HN 0.462 nan 8.370 nan 0.000 0.515 158 Y N -0.610 119.650 120.300 -0.066 0.000 2.485 158 Y HA 0.309 4.859 4.550 0.000 0.000 0.260 158 Y C 1.917 177.796 175.900 -0.035 0.000 1.173 158 Y CA 0.023 58.097 58.100 -0.043 0.000 1.252 158 Y CB 0.537 38.969 38.460 -0.046 0.000 1.123 158 Y HN -0.023 nan 8.280 nan 0.000 0.524 159 G N 0.528 109.366 108.800 0.063 0.000 2.196 159 G HA2 -0.306 3.654 3.960 0.000 0.000 0.268 159 G HA3 -0.306 3.654 3.960 0.000 0.000 0.268 159 G C 0.186 175.106 174.900 0.034 0.000 0.975 159 G CA 0.591 45.710 45.100 0.032 0.000 0.648 159 G HN 0.308 nan 8.290 nan 0.000 0.538 160 L N -0.048 121.208 121.223 0.055 0.000 2.440 160 L HA 0.819 5.159 4.340 0.000 0.000 0.262 160 L C 1.023 177.889 176.870 -0.006 0.000 1.072 160 L CA -0.164 54.686 54.840 0.017 0.000 0.798 160 L CB 1.670 43.735 42.059 0.009 0.000 1.307 160 L HN 0.511 nan 8.230 nan 0.000 0.475 161 S N -1.709 113.974 115.700 -0.028 0.000 2.843 161 S HA 0.175 4.645 4.470 0.000 0.000 0.301 161 S C 0.110 174.682 174.600 -0.047 0.000 1.206 161 S CA -0.257 57.922 58.200 -0.035 0.000 0.875 161 S CB 1.126 64.307 63.200 -0.033 0.000 1.248 161 S HN 0.299 nan 8.310 nan 0.000 0.555 162 V N 1.537 121.430 119.914 -0.035 0.000 2.970 162 V HA 0.026 4.146 4.120 0.000 0.000 0.260 162 V C 0.967 177.048 176.094 -0.021 0.000 1.100 162 V CA 1.720 64.007 62.300 -0.021 0.000 1.122 162 V CB -1.272 30.569 31.823 0.030 0.000 0.721 162 V HN 0.735 nan 8.190 nan 0.000 0.483 163 N N 0.377 119.050 118.700 -0.044 0.000 2.398 163 N HA 0.084 4.824 4.740 0.000 0.000 0.188 163 N C 0.530 176.008 175.510 -0.055 0.000 1.122 163 N CA 0.289 53.308 53.050 -0.052 0.000 0.866 163 N CB 0.144 38.585 38.487 -0.076 0.000 0.970 163 N HN 0.438 nan 8.380 nan 0.000 0.462 164 S N -0.018 115.635 115.700 -0.078 0.000 2.586 164 S HA 0.271 4.741 4.470 0.000 0.000 0.274 164 S C 0.855 175.361 174.600 -0.157 0.000 1.281 164 S CA -0.799 57.346 58.200 -0.092 0.000 1.035 164 S CB 1.436 64.586 63.200 -0.083 0.000 0.962 164 S HN 0.350 nan 8.310 nan 0.000 0.512 165 T N -0.494 113.987 114.554 -0.121 0.000 2.788 165 T HA 0.320 4.670 4.350 0.000 0.000 0.287 165 T C 0.732 175.275 174.700 -0.262 0.000 1.007 165 T CA -0.362 61.653 62.100 -0.142 0.000 1.005 165 T CB -0.061 68.791 68.868 -0.027 0.000 1.012 165 T HN 0.351 nan 8.240 nan 0.000 0.530 166 F N 0.379 120.172 119.950 -0.261 0.000 2.234 166 F HA 0.038 4.565 4.527 0.000 0.000 0.299 166 F C 2.267 177.808 175.800 -0.430 0.000 1.087 166 F CA 1.003 58.672 58.000 -0.551 0.000 1.340 166 F CB -0.457 37.804 39.000 -1.231 0.000 1.031 166 F HN 0.521 nan 8.300 nan 0.000 0.500 167 D N -0.130 120.223 120.400 -0.077 0.000 2.144 167 D HA -0.157 4.483 4.640 0.000 0.000 0.199 167 D C 2.168 178.501 176.300 0.054 0.000 0.984 167 D CA 1.105 55.148 54.000 0.071 0.000 0.834 167 D CB -0.436 40.418 40.800 0.090 0.000 0.955 167 D HN 0.383 nan 8.370 nan 0.000 0.465 168 Q N 0.222 120.023 119.800 0.001 0.000 2.079 168 Q HA -0.084 4.256 4.340 0.000 0.000 0.200 168 Q C 2.409 178.407 176.000 -0.003 0.000 0.974 168 Q CA 1.383 57.186 55.803 0.001 0.000 0.840 168 Q CB -0.096 28.630 28.738 -0.021 0.000 0.898 168 Q HN 0.353 nan 8.270 nan 0.000 0.430 169 V N -2.231 117.661 119.914 -0.036 0.000 2.970 169 V HA 0.033 4.153 4.120 0.000 0.000 0.260 169 V C 1.951 178.057 176.094 0.019 0.000 1.100 169 V CA 1.383 63.660 62.300 -0.037 0.000 1.122 169 V CB -0.731 31.069 31.823 -0.038 0.000 0.721 169 V HN 0.244 nan 8.190 nan 0.000 0.483 170 A N 0.492 123.362 122.820 0.084 0.000 1.935 170 A HA 0.429 4.749 4.320 0.000 0.000 0.214 170 A C 2.382 180.020 177.584 0.090 0.000 1.178 170 A CA 1.426 53.546 52.037 0.139 0.000 0.640 170 A CB -0.652 18.520 19.000 0.288 0.000 0.825 170 A HN 0.822 nan 8.150 nan 0.000 0.447 171 A N -0.179 122.688 122.820 0.078 0.000 1.970 171 A HA 0.352 4.672 4.320 0.000 0.000 0.216 171 A C 2.313 179.940 177.584 0.072 0.000 1.170 171 A CA 1.412 53.491 52.037 0.069 0.000 0.645 171 A CB -0.739 18.299 19.000 0.063 0.000 0.816 171 A HN 0.954 nan 8.150 nan 0.000 0.447 172 A N -0.264 122.592 122.820 0.060 0.000 2.172 172 A HA 0.215 4.535 4.320 0.000 0.000 0.216 172 A C 1.489 179.145 177.584 0.120 0.000 1.154 172 A CA 1.623 53.721 52.037 0.102 0.000 0.701 172 A CB -0.841 18.194 19.000 0.060 0.000 0.789 172 A HN 0.657 nan 8.150 nan 0.000 0.465 173 T N 0.000 114.588 114.554 0.056 0.000 3.816 173 T HA 0.000 4.350 4.350 0.000 0.000 0.228 173 T CA 0.000 62.160 62.100 0.099 0.000 1.349 173 T CB 0.000 68.901 68.868 0.056 0.000 0.612 173 T HN 0.000 nan 8.240 nan 0.000 0.658