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 2vfh_1_A DATA FIRST_RESID 2 DATA SEQUENCE ARKYFVAANW KCNGTLESIK SLTNSFNNLD FDPSKLDVVV FPVSVHYDHT DATA SEQUENCE RKLLQSKFST GIQNVSKFGN GSYTGEVSAE IAKDLNIEYV IIGHWERRKY DATA SEQUENCE FHETDEDVRE KLQASLKNNL KAVVCFGESL EQREQNKTIE VITKQVKAFV DATA SEQUENCE DLIDNFDNVI LVYEPLWAIG TGKTATPEQA QLVHKEIRKI VKDTCGEKQA DATA SEQUENCE NQIRILYGGS VNTENCSSLI QQEDIDGFLV GNASLKESFV DIIKSAM 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.547 177.584 -0.061 0.000 1.274 2 A CA 0.000 52.001 52.037 -0.060 0.000 0.836 2 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 3 R N 1.447 121.904 120.500 -0.072 0.000 2.449 3 R HA 0.246 4.594 4.340 0.012 0.000 0.296 3 R C -0.070 176.160 176.300 -0.116 0.000 1.047 3 R CA 0.041 56.114 56.100 -0.044 0.000 1.018 3 R CB 0.463 30.768 30.300 0.008 0.000 0.962 3 R HN 0.367 nan 8.270 nan 0.000 0.428 4 K N 3.982 124.373 120.400 -0.016 0.000 2.349 4 K HA 0.024 4.351 4.320 0.012 0.000 0.289 4 K C -0.673 175.999 176.600 0.120 0.000 1.064 4 K CA -0.273 56.018 56.287 0.007 0.000 0.947 4 K CB 0.393 32.942 32.500 0.082 0.000 1.007 4 K HN 0.305 nan 8.250 nan 0.000 0.478 5 Y N 3.054 123.385 120.300 0.051 0.000 2.550 5 Y HA 0.022 4.579 4.550 0.012 0.000 0.343 5 Y C -0.092 175.858 175.900 0.083 0.000 1.245 5 Y CA 0.009 58.128 58.100 0.032 0.000 1.462 5 Y CB 0.236 38.670 38.460 -0.044 0.000 1.340 5 Y HN 0.444 nan 8.280 nan 0.000 0.604 6 F N 2.141 122.137 119.950 0.078 0.000 2.659 6 F HA 0.536 5.070 4.527 0.012 0.000 0.342 6 F C -1.466 174.308 175.800 -0.044 0.000 1.168 6 F CA -0.838 57.169 58.000 0.011 0.000 1.003 6 F CB 0.820 39.844 39.000 0.039 0.000 1.267 6 F HN 0.079 nan 8.300 nan 0.000 0.463 7 V N 5.690 125.526 119.914 -0.130 0.000 2.357 7 V HA 0.772 4.899 4.120 0.012 0.000 0.284 7 V C -0.157 175.974 176.094 0.062 0.000 1.018 7 V CA -0.556 61.763 62.300 0.033 0.000 0.841 7 V CB 1.116 32.911 31.823 -0.047 0.000 0.991 7 V HN 0.840 nan 8.190 nan 0.000 0.437 8 A N 4.165 127.159 122.820 0.289 0.000 2.342 8 A HA 0.910 5.238 4.320 0.012 0.000 0.323 8 A C 0.040 177.813 177.584 0.315 0.000 1.125 8 A CA -0.467 51.754 52.037 0.307 0.000 0.785 8 A CB 1.447 20.749 19.000 0.504 0.000 1.221 8 A HN 1.205 nan 8.150 nan 0.000 0.463 9 A N 2.626 125.526 122.820 0.134 0.000 2.253 9 A HA 0.550 4.877 4.320 0.012 0.000 0.316 9 A C -0.154 177.422 177.584 -0.013 0.000 1.327 9 A CA -0.566 51.369 52.037 -0.169 0.000 0.917 9 A CB -0.143 18.491 19.000 -0.609 0.000 1.162 9 A HN 0.726 nan 8.150 nan 0.000 0.535 10 N N 2.983 121.720 118.700 0.062 0.000 2.558 10 N HA 0.150 4.897 4.740 0.012 0.000 0.233 10 N C 0.100 175.723 175.510 0.189 0.000 1.038 10 N CA -0.660 52.436 53.050 0.078 0.000 0.934 10 N CB 0.173 38.657 38.487 -0.004 0.000 1.175 10 N HN 0.676 nan 8.380 nan 0.000 0.512 11 W N 3.548 124.868 121.300 0.033 0.000 2.699 11 W HA 0.105 4.772 4.660 0.011 0.000 0.249 11 W C 1.066 177.587 176.519 0.003 0.000 1.280 11 W CA -0.210 57.139 57.345 0.007 0.000 1.345 11 W CB -0.529 28.945 29.460 0.023 0.000 1.128 11 W HN 0.530 nan 8.180 nan 0.000 0.642 12 K N -1.184 119.327 120.400 0.185 0.000 1.987 12 K HA -0.357 3.970 4.320 0.012 0.000 0.206 12 K C 0.288 176.951 176.600 0.105 0.000 1.587 12 K CA 1.358 57.688 56.287 0.072 0.000 0.589 12 K CB -1.672 30.845 32.500 0.028 0.000 0.682 12 K HN 0.024 nan 8.250 nan 0.000 0.876 13 C N 3.373 122.710 119.300 0.061 0.000 2.379 13 C HA 0.380 4.848 4.460 0.012 0.000 0.476 13 C C -0.783 174.237 174.990 0.050 0.000 1.068 13 C CA -0.219 58.830 59.018 0.052 0.000 1.406 13 C CB -2.315 25.435 27.740 0.018 0.000 1.496 13 C HN 0.447 nan 8.230 nan 0.000 0.551 14 N N 0.811 119.561 118.700 0.083 0.000 2.329 14 N HA 0.811 5.558 4.740 0.012 0.000 0.282 14 N C -0.612 174.914 175.510 0.027 0.000 1.198 14 N CA 0.325 53.389 53.050 0.023 0.000 0.790 14 N CB 1.974 40.437 38.487 -0.039 0.000 1.579 14 N HN 0.765 nan 8.380 nan 0.000 0.475 15 G N -0.168 108.603 108.800 -0.048 0.000 2.465 15 G HA2 0.226 4.193 3.960 0.012 0.000 0.681 15 G HA3 0.226 4.193 3.960 0.012 0.000 0.681 15 G C -0.866 173.992 174.900 -0.072 0.000 1.340 15 G CA -0.519 44.486 45.100 -0.158 0.000 0.884 15 G HN 0.727 nan 8.290 nan 0.000 0.650 16 T N -0.779 113.656 114.554 -0.198 0.000 2.926 16 T HA 0.704 5.061 4.350 0.012 0.000 0.289 16 T C 1.772 176.304 174.700 -0.280 0.000 1.054 16 T CA -0.270 61.736 62.100 -0.156 0.000 1.015 16 T CB 1.654 70.460 68.868 -0.103 0.000 1.167 16 T HN 0.752 nan 8.240 nan 0.000 0.526 17 L N 0.283 121.358 121.223 -0.247 0.000 2.013 17 L HA -0.116 4.232 4.340 0.012 0.000 0.212 17 L C 2.948 179.782 176.870 -0.061 0.000 1.073 17 L CA 1.508 56.158 54.840 -0.316 0.000 0.753 17 L CB -0.522 41.318 42.059 -0.364 0.000 0.890 17 L HN 0.698 nan 8.230 nan 0.000 0.432 18 E N -0.157 119.991 120.200 -0.086 0.000 2.072 18 E HA -0.164 4.193 4.350 0.012 0.000 0.191 18 E C 2.435 178.974 176.600 -0.102 0.000 0.985 18 E CA 1.595 57.958 56.400 -0.062 0.000 0.801 18 E CB -0.310 29.352 29.700 -0.063 0.000 0.750 18 E HN 0.552 nan 8.360 nan 0.000 0.452 19 S N 0.738 116.345 115.700 -0.155 0.000 2.382 19 S HA -0.105 4.372 4.470 0.012 0.000 0.228 19 S C 2.218 176.637 174.600 -0.302 0.000 1.027 19 S CA 0.842 58.910 58.200 -0.220 0.000 0.991 19 S CB -0.539 62.512 63.200 -0.248 0.000 0.823 19 S HN 0.169 nan 8.310 nan 0.000 0.469 20 I N 1.840 122.228 120.570 -0.303 0.000 2.252 20 I HA -0.141 4.036 4.170 0.012 0.000 0.245 20 I C 2.802 178.791 176.117 -0.213 0.000 1.102 20 I CA 1.551 62.661 61.300 -0.316 0.000 1.385 20 I CB -0.327 37.571 38.000 -0.171 0.000 1.064 20 I HN 0.351 nan 8.210 nan 0.000 0.414 21 K N 0.524 120.860 120.400 -0.106 0.000 2.032 21 K HA -0.246 4.082 4.320 0.012 0.000 0.209 21 K C 2.362 178.879 176.600 -0.139 0.000 1.048 21 K CA 2.009 58.227 56.287 -0.116 0.000 0.927 21 K CB -0.147 32.333 32.500 -0.034 0.000 0.712 21 K HN 0.142 nan 8.250 nan 0.000 0.441 22 S N 0.217 115.830 115.700 -0.145 0.000 2.355 22 S HA -0.114 4.364 4.470 0.012 0.000 0.222 22 S C 1.874 176.360 174.600 -0.190 0.000 1.031 22 S CA 0.984 59.102 58.200 -0.137 0.000 0.993 22 S CB -0.268 62.858 63.200 -0.123 0.000 0.859 22 S HN 0.342 nan 8.310 nan 0.000 0.453 23 L N 1.881 122.919 121.223 -0.307 0.000 2.027 23 L HA -0.035 4.312 4.340 0.012 0.000 0.206 23 L C 2.776 179.267 176.870 -0.631 0.000 1.074 23 L CA 2.640 57.186 54.840 -0.491 0.000 0.745 23 L CB -1.442 40.206 42.059 -0.685 0.000 0.898 23 L HN 0.602 nan 8.230 nan 0.000 0.433 24 T N -3.413 110.866 114.554 -0.459 0.000 2.788 24 T HA -0.201 4.156 4.350 0.012 0.000 0.268 24 T C 1.946 176.558 174.700 -0.148 0.000 1.044 24 T CA 1.381 63.278 62.100 -0.337 0.000 1.139 24 T CB -0.757 67.982 68.868 -0.216 0.000 0.867 24 T HN 0.387 nan 8.240 nan 0.000 0.454 25 N N 1.159 119.790 118.700 -0.114 0.000 2.120 25 N HA -0.102 4.645 4.740 0.012 0.000 0.188 25 N C 2.061 177.602 175.510 0.051 0.000 1.024 25 N CA 1.536 54.572 53.050 -0.023 0.000 0.852 25 N CB -0.304 38.162 38.487 -0.035 0.000 1.003 25 N HN 0.450 nan 8.380 nan 0.000 0.424 26 S N 0.437 116.165 115.700 0.047 0.000 2.356 26 S HA -0.075 4.402 4.470 0.012 0.000 0.223 26 S C 1.756 176.576 174.600 0.367 0.000 1.032 26 S CA 0.817 59.121 58.200 0.173 0.000 1.005 26 S CB -0.359 62.944 63.200 0.172 0.000 0.867 26 S HN 0.284 nan 8.310 nan 0.000 0.449 27 F N 2.574 122.582 119.950 0.098 0.000 2.102 27 F HA -0.043 4.491 4.527 0.012 0.000 0.298 27 F C 2.224 178.221 175.800 0.329 0.000 1.105 27 F CA 0.439 58.535 58.000 0.160 0.000 1.239 27 F CB -1.421 37.486 39.000 -0.155 0.000 0.991 27 F HN 0.173 nan 8.300 nan 0.000 0.474 28 N N 0.550 119.494 118.700 0.406 0.000 2.348 28 N HA -0.162 4.585 4.740 0.012 0.000 0.185 28 N C 1.300 176.981 175.510 0.286 0.000 1.019 28 N CA 0.770 54.053 53.050 0.388 0.000 0.880 28 N CB -0.606 38.003 38.487 0.204 0.000 0.965 28 N HN 0.260 nan 8.380 nan 0.000 0.437 29 N N 0.453 119.299 118.700 0.243 0.000 2.459 29 N HA -0.058 4.689 4.740 0.012 0.000 0.181 29 N C 0.182 175.794 175.510 0.170 0.000 1.046 29 N CA 0.098 53.249 53.050 0.169 0.000 0.904 29 N CB -0.041 38.529 38.487 0.139 0.000 0.964 29 N HN 0.223 nan 8.380 nan 0.000 0.444 30 L N 1.387 122.757 121.223 0.246 0.000 2.278 30 L HA 0.230 4.577 4.340 0.012 0.000 0.287 30 L C -0.546 176.442 176.870 0.196 0.000 1.072 30 L CA -0.388 54.585 54.840 0.221 0.000 0.819 30 L CB 0.623 42.836 42.059 0.256 0.000 1.176 30 L HN -0.161 nan 8.230 nan 0.000 0.435 31 D N 4.960 125.422 120.400 0.104 0.000 2.280 31 D HA 0.437 5.084 4.640 0.012 0.000 0.243 31 D C -0.963 175.372 176.300 0.059 0.000 1.129 31 D CA 0.195 54.191 54.000 -0.007 0.000 0.848 31 D CB 0.479 41.265 40.800 -0.024 0.000 1.107 31 D HN 0.297 nan 8.370 nan 0.000 0.471 32 F N 0.638 120.516 119.950 -0.120 0.000 2.662 32 F HA 0.453 4.987 4.527 0.012 0.000 0.312 32 F C -0.922 174.803 175.800 -0.126 0.000 1.113 32 F CA -1.273 56.654 58.000 -0.122 0.000 0.951 32 F CB 1.081 39.985 39.000 -0.160 0.000 1.344 32 F HN -0.031 nan 8.300 nan 0.000 0.462 33 D N 3.172 123.610 120.400 0.065 0.000 2.359 33 D HA 0.351 4.998 4.640 0.012 0.000 0.230 33 D C -1.740 174.618 176.300 0.096 0.000 1.118 33 D CA -2.651 51.333 54.000 -0.025 0.000 0.844 33 D CB 1.721 42.524 40.800 0.006 0.000 1.059 33 D HN 0.316 nan 8.370 nan 0.000 0.493 34 P HA -0.113 nan 4.420 nan 0.000 0.230 34 P C 1.017 178.360 177.300 0.072 0.000 1.158 34 P CA 0.598 63.754 63.100 0.093 0.000 0.769 34 P CB 0.180 31.860 31.700 -0.033 0.000 0.807 35 S N -1.616 114.105 115.700 0.035 0.000 2.496 35 S HA 0.070 4.547 4.470 0.012 0.000 0.224 35 S C 1.861 176.485 174.600 0.041 0.000 0.996 35 S CA 0.378 58.599 58.200 0.035 0.000 0.927 35 S CB -0.396 62.812 63.200 0.014 0.000 0.774 35 S HN -0.039 nan 8.310 nan 0.000 0.524 36 K N 0.175 120.606 120.400 0.051 0.000 2.244 36 K HA 0.405 4.732 4.320 0.012 0.000 0.200 36 K C 0.015 176.644 176.600 0.049 0.000 1.052 36 K CA 0.238 56.550 56.287 0.040 0.000 0.980 36 K CB -0.027 32.496 32.500 0.039 0.000 0.838 36 K HN 0.459 nan 8.250 nan 0.000 0.481 37 L N 1.344 122.615 121.223 0.081 0.000 2.436 37 L HA 0.375 4.722 4.340 0.012 0.000 0.268 37 L C -1.791 175.083 176.870 0.007 0.000 0.974 37 L CA -0.487 54.377 54.840 0.040 0.000 0.826 37 L CB 2.072 44.120 42.059 -0.019 0.000 1.291 37 L HN -0.128 nan 8.230 nan 0.000 0.406 38 D N 4.108 124.474 120.400 -0.057 0.000 2.280 38 D HA 0.433 5.080 4.640 0.012 0.000 0.243 38 D C -0.799 175.237 176.300 -0.440 0.000 1.129 38 D CA 0.189 54.061 54.000 -0.213 0.000 0.848 38 D CB 2.030 42.665 40.800 -0.275 0.000 1.107 38 D HN 0.306 nan 8.370 nan 0.000 0.471 39 V N 3.099 122.795 119.914 -0.363 0.000 2.407 39 V HA 0.337 4.464 4.120 0.012 0.000 0.291 39 V C 0.030 176.007 176.094 -0.195 0.000 1.018 39 V CA -0.785 61.315 62.300 -0.334 0.000 0.842 39 V CB 1.918 33.460 31.823 -0.468 0.000 0.996 39 V HN 0.231 nan 8.190 nan 0.000 0.426 40 V N 5.305 125.030 119.914 -0.315 0.000 2.540 40 V HA 0.562 4.689 4.120 0.012 0.000 0.302 40 V C -0.284 175.612 176.094 -0.329 0.000 1.035 40 V CA -0.729 61.322 62.300 -0.414 0.000 0.873 40 V CB 2.075 33.433 31.823 -0.776 0.000 0.992 40 V HN 0.559 nan 8.190 nan 0.000 0.428 41 V N 4.821 124.469 119.914 -0.443 0.000 2.417 41 V HA 0.500 4.628 4.120 0.012 0.000 0.291 41 V C -0.797 174.874 176.094 -0.706 0.000 1.024 41 V CA -0.314 61.646 62.300 -0.567 0.000 0.861 41 V CB 1.482 32.937 31.823 -0.614 0.000 0.985 41 V HN 0.734 nan 8.190 nan 0.000 0.436 42 F N 7.040 126.727 119.950 -0.438 0.000 2.310 42 F HA 0.438 4.973 4.527 0.014 0.000 0.365 42 F C -1.960 173.718 175.800 -0.203 0.000 1.080 42 F CA -2.197 55.681 58.000 -0.204 0.000 1.187 42 F CB 1.280 40.229 39.000 -0.085 0.000 1.465 42 F HN 0.343 nan 8.300 nan 0.000 0.496 43 P HA 0.179 nan 4.420 nan 0.000 0.279 43 P C -0.157 177.333 177.300 0.317 0.000 1.276 43 P CA -0.289 62.969 63.100 0.263 0.000 0.801 43 P CB 1.458 33.319 31.700 0.269 0.000 1.127 44 V N 1.126 121.255 119.914 0.358 0.000 2.788 44 V HA -0.099 4.028 4.120 0.012 0.000 0.307 44 V C 2.328 178.516 176.094 0.156 0.000 1.069 44 V CA 1.132 63.537 62.300 0.176 0.000 1.173 44 V CB -0.226 31.611 31.823 0.024 0.000 0.925 44 V HN 0.824 nan 8.190 nan 0.000 0.492 45 S N 3.922 119.675 115.700 0.089 0.000 2.372 45 S HA -0.208 4.269 4.470 0.012 0.000 0.227 45 S C 1.628 176.288 174.600 0.100 0.000 1.044 45 S CA 1.791 60.045 58.200 0.089 0.000 1.050 45 S CB -0.921 62.291 63.200 0.019 0.000 0.901 45 S HN 1.181 nan 8.310 nan 0.000 0.447 46 V N -0.994 118.921 119.914 0.001 0.000 3.305 46 V HA 0.084 4.212 4.120 0.012 0.000 0.269 46 V C 1.742 177.882 176.094 0.077 0.000 1.157 46 V CA 1.525 63.819 62.300 -0.010 0.000 1.157 46 V CB -1.580 30.183 31.823 -0.100 0.000 0.772 46 V HN 0.652 nan 8.190 nan 0.000 0.498 47 H N -2.483 116.675 119.070 0.147 0.000 2.551 47 H HA 0.185 4.748 4.556 0.012 0.000 0.271 47 H C 1.739 177.191 175.328 0.208 0.000 0.984 47 H CA 0.542 56.695 56.048 0.175 0.000 1.164 47 H CB 0.270 30.155 29.762 0.205 0.000 1.437 47 H HN 0.516 nan 8.280 nan 0.000 0.550 48 Y N 1.858 122.280 120.300 0.204 0.000 2.097 48 Y HA -0.308 4.249 4.550 0.012 0.000 0.282 48 Y C 2.174 178.142 175.900 0.113 0.000 1.152 48 Y CA 2.145 60.322 58.100 0.129 0.000 1.136 48 Y CB -0.089 38.419 38.460 0.080 0.000 0.975 48 Y HN 0.145 nan 8.280 nan 0.000 0.498 49 D N -1.362 119.193 120.400 0.258 0.000 2.104 49 D HA -0.268 4.379 4.640 0.012 0.000 0.194 49 D C 2.082 178.429 176.300 0.077 0.000 0.994 49 D CA 1.861 55.956 54.000 0.158 0.000 0.830 49 D CB -0.368 40.543 40.800 0.186 0.000 0.959 49 D HN 0.530 nan 8.370 nan 0.000 0.452 50 H N -0.781 118.308 119.070 0.031 0.000 2.290 50 H HA -0.091 4.473 4.556 0.012 0.000 0.298 50 H C 1.892 177.193 175.328 -0.044 0.000 1.087 50 H CA 2.521 58.572 56.048 0.005 0.000 1.291 50 H CB -0.507 29.275 29.762 0.034 0.000 1.369 50 H HN 0.084 nan 8.280 nan 0.000 0.492 51 T N 0.114 114.639 114.554 -0.048 0.000 2.708 51 T HA -0.154 4.204 4.350 0.012 0.000 0.266 51 T C 2.064 176.609 174.700 -0.257 0.000 1.037 51 T CA 1.521 63.532 62.100 -0.149 0.000 1.146 51 T CB -0.236 68.588 68.868 -0.073 0.000 0.865 51 T HN 0.186 nan 8.240 nan 0.000 0.435 52 R N 1.566 121.855 120.500 -0.352 0.000 2.091 52 R HA 0.012 4.359 4.340 0.012 0.000 0.238 52 R C 2.131 178.336 176.300 -0.158 0.000 1.136 52 R CA 1.610 57.518 56.100 -0.320 0.000 0.959 52 R CB -0.288 29.765 30.300 -0.411 0.000 0.856 52 R HN 0.312 nan 8.270 nan 0.000 0.437 53 K N -0.444 119.877 120.400 -0.131 0.000 2.155 53 K HA -0.013 4.315 4.320 0.012 0.000 0.203 53 K C 1.889 178.425 176.600 -0.105 0.000 1.052 53 K CA 1.235 57.471 56.287 -0.086 0.000 0.948 53 K CB 0.014 32.479 32.500 -0.058 0.000 0.728 53 K HN 0.205 nan 8.250 nan 0.000 0.448 54 L N 0.388 121.509 121.223 -0.170 0.000 2.202 54 L HA 0.012 4.359 4.340 0.012 0.000 0.205 54 L C 0.497 177.303 176.870 -0.107 0.000 1.083 54 L CA -0.155 54.584 54.840 -0.168 0.000 0.790 54 L CB -0.003 41.887 42.059 -0.281 0.000 0.942 54 L HN 0.079 nan 8.230 nan 0.000 0.452 55 L N 1.114 122.270 121.223 -0.112 0.000 2.416 55 L HA 0.079 4.426 4.340 0.012 0.000 0.272 55 L C 0.491 177.407 176.870 0.078 0.000 1.161 55 L CA 0.470 55.276 54.840 -0.056 0.000 0.845 55 L CB 0.437 42.426 42.059 -0.117 0.000 1.119 55 L HN 0.178 nan 8.230 nan 0.000 0.464 56 Q N 0.946 120.875 119.800 0.216 0.000 2.432 56 Q HA 0.017 4.364 4.340 0.012 0.000 0.264 56 Q C 1.255 177.371 176.000 0.194 0.000 1.035 56 Q CA 0.559 56.478 55.803 0.193 0.000 0.908 56 Q CB 0.666 29.519 28.738 0.191 0.000 1.280 56 Q HN 0.809 nan 8.270 nan 0.000 0.455 57 S N 1.333 117.073 115.700 0.067 0.000 2.469 57 S HA -0.196 4.281 4.470 0.012 0.000 0.238 57 S C 1.410 176.007 174.600 -0.005 0.000 0.998 57 S CA 1.318 59.539 58.200 0.034 0.000 0.957 57 S CB -0.166 63.035 63.200 0.002 0.000 0.764 57 S HN 0.682 nan 8.310 nan 0.000 0.514 58 K N 0.206 120.534 120.400 -0.119 0.000 2.147 58 K HA -0.009 4.319 4.320 0.012 0.000 0.205 58 K C -0.081 176.418 176.600 -0.169 0.000 1.049 58 K CA 0.471 56.557 56.287 -0.336 0.000 0.936 58 K CB -0.595 31.382 32.500 -0.873 0.000 0.722 58 K HN 0.418 nan 8.250 nan 0.000 0.446 59 F N 2.729 122.738 119.950 0.099 0.000 2.456 59 F HA 0.121 4.656 4.527 0.012 0.000 0.358 59 F C 0.609 176.434 175.800 0.042 0.000 1.095 59 F CA -0.618 57.474 58.000 0.153 0.000 1.216 59 F CB 1.129 40.205 39.000 0.127 0.000 1.125 59 F HN -0.072 nan 8.300 nan 0.000 0.549 60 S N 0.949 116.753 115.700 0.174 0.000 2.652 60 S HA 0.659 5.136 4.470 0.012 0.000 0.270 60 S C 0.008 174.596 174.600 -0.020 0.000 1.243 60 S CA -0.789 57.474 58.200 0.104 0.000 0.999 60 S CB 1.390 64.672 63.200 0.137 0.000 0.973 60 S HN 0.703 nan 8.310 nan 0.000 0.544 61 T N -1.535 113.027 114.554 0.013 0.000 2.883 61 T HA 0.884 5.241 4.350 0.012 0.000 0.296 61 T C -0.162 174.557 174.700 0.032 0.000 1.117 61 T CA -0.723 61.307 62.100 -0.117 0.000 1.006 61 T CB 1.861 70.636 68.868 -0.155 0.000 1.191 61 T HN 0.866 nan 8.240 nan 0.000 0.508 62 G N 0.099 108.837 108.800 -0.104 0.000 2.619 62 G HA2 0.673 4.640 3.960 0.012 0.000 0.305 62 G HA3 0.673 4.640 3.960 0.012 0.000 0.305 62 G C -1.486 173.606 174.900 0.319 0.000 1.330 62 G CA -0.774 44.399 45.100 0.122 0.000 0.789 62 G HN 1.234 nan 8.290 nan 0.000 0.487 63 I N -2.781 118.029 120.570 0.401 0.000 2.797 63 I HA 0.553 4.730 4.170 0.012 0.000 0.307 63 I C 0.505 176.821 176.117 0.333 0.000 1.033 63 I CA -1.108 60.387 61.300 0.325 0.000 1.071 63 I CB 2.419 40.472 38.000 0.089 0.000 1.255 63 I HN 0.500 nan 8.210 nan 0.000 0.445 64 Q N 1.375 121.280 119.800 0.175 0.000 2.444 64 Q HA 0.172 4.520 4.340 0.012 0.000 0.206 64 Q C -0.412 175.570 176.000 -0.029 0.000 0.948 64 Q CA 0.401 56.216 55.803 0.020 0.000 0.946 64 Q CB 0.058 28.801 28.738 0.009 0.000 1.027 64 Q HN 0.692 nan 8.270 nan 0.000 0.513 65 N N -1.344 117.357 118.700 0.002 0.000 3.127 65 N HA 0.364 5.111 4.740 0.012 0.000 0.239 65 N C -2.263 173.237 175.510 -0.018 0.000 1.407 65 N CA -0.553 52.483 53.050 -0.023 0.000 0.891 65 N CB 1.860 40.322 38.487 -0.042 0.000 1.447 65 N HN -0.121 nan 8.380 nan 0.000 0.507 66 V N 0.269 120.162 119.914 -0.035 0.000 3.087 66 V HA 0.662 4.789 4.120 0.012 0.000 0.306 66 V C -0.560 175.498 176.094 -0.061 0.000 1.187 66 V CA -0.565 61.711 62.300 -0.040 0.000 0.999 66 V CB 1.997 33.799 31.823 -0.035 0.000 1.049 66 V HN 0.810 nan 8.190 nan 0.000 0.431 67 S N 2.690 118.357 115.700 -0.055 0.000 2.572 67 S HA 0.210 4.687 4.470 0.012 0.000 0.279 67 S C 1.086 175.585 174.600 -0.169 0.000 1.341 67 S CA 0.474 58.628 58.200 -0.076 0.000 1.043 67 S CB 0.762 63.954 63.200 -0.013 0.000 0.887 67 S HN 0.894 nan 8.310 nan 0.000 0.516 68 K N 2.568 122.771 120.400 -0.329 0.000 2.418 68 K HA 0.083 4.410 4.320 0.012 0.000 0.195 68 K C -0.333 175.915 176.600 -0.586 0.000 1.035 68 K CA 0.503 56.506 56.287 -0.473 0.000 1.003 68 K CB -0.095 32.045 32.500 -0.599 0.000 0.793 68 K HN 0.417 nan 8.250 nan 0.000 0.494 69 F N 1.456 121.225 119.950 -0.302 0.000 2.408 69 F HA 0.473 5.006 4.527 0.010 0.000 0.325 69 F C 1.443 177.063 175.800 -0.299 0.000 1.082 69 F CA -0.755 56.965 58.000 -0.468 0.000 1.032 69 F CB 0.727 38.993 39.000 -1.222 0.000 1.259 69 F HN -0.017 nan 8.300 nan 0.000 0.503 70 G N -0.172 108.629 108.800 0.001 0.000 2.509 70 G HA2 0.170 4.137 3.960 0.012 0.000 0.269 70 G HA3 0.170 4.137 3.960 0.012 0.000 0.269 70 G C -0.500 174.472 174.900 0.119 0.000 1.416 70 G CA -0.804 44.325 45.100 0.048 0.000 1.052 70 G HN 0.496 nan 8.290 nan 0.000 0.542 71 N N -0.010 118.764 118.700 0.123 0.000 2.441 71 N HA 0.496 5.244 4.740 0.012 0.000 0.251 71 N C 0.642 176.288 175.510 0.228 0.000 1.242 71 N CA 1.208 54.347 53.050 0.148 0.000 0.898 71 N CB 1.112 39.648 38.487 0.082 0.000 1.100 71 N HN 1.061 nan 8.380 nan 0.000 0.443 72 G N -0.746 108.174 108.800 0.199 0.000 2.332 72 G HA2 -0.062 3.905 3.960 0.012 0.000 0.265 72 G HA3 -0.062 3.905 3.960 0.012 0.000 0.265 72 G C -1.238 173.559 174.900 -0.171 0.000 1.329 72 G CA -0.742 44.389 45.100 0.052 0.000 0.949 72 G HN 0.330 nan 8.290 nan 0.000 0.476 73 S N 1.026 116.373 115.700 -0.589 0.000 4.139 73 S HA 0.439 4.916 4.470 0.012 0.000 0.215 73 S C -1.115 172.940 174.600 -0.909 0.000 1.390 73 S CA 0.089 57.934 58.200 -0.592 0.000 0.885 73 S CB -0.726 62.192 63.200 -0.470 0.000 1.560 73 S HN 0.396 nan 8.310 nan 0.000 0.449 74 Y N 0.159 120.387 120.300 -0.120 0.000 2.662 74 Y HA 0.248 4.804 4.550 0.011 0.000 0.358 74 Y C 0.745 176.609 175.900 -0.059 0.000 1.041 74 Y CA -1.101 56.921 58.100 -0.131 0.000 1.184 74 Y CB -0.238 38.139 38.460 -0.138 0.000 1.114 74 Y HN 0.092 nan 8.280 nan 0.000 0.650 75 T N 1.636 116.194 114.554 0.007 0.000 2.866 75 T HA 0.281 4.638 4.350 0.012 0.000 0.293 75 T C 1.278 175.994 174.700 0.026 0.000 1.005 75 T CA 1.861 63.964 62.100 0.004 0.000 1.162 75 T CB 0.248 69.102 68.868 -0.024 0.000 0.968 75 T HN 1.065 nan 8.240 nan 0.000 0.530 76 G N 2.904 111.714 108.800 0.017 0.000 2.195 76 G HA2 -0.189 3.778 3.960 0.012 0.000 0.246 76 G HA3 -0.189 3.778 3.960 0.012 0.000 0.246 76 G C 0.003 174.909 174.900 0.011 0.000 0.984 76 G CA -0.318 44.784 45.100 0.003 0.000 0.633 76 G HN 0.621 nan 8.290 nan 0.000 0.525 77 E N -0.051 120.180 120.200 0.051 0.000 2.248 77 E HA 0.593 4.950 4.350 0.012 0.000 0.272 77 E C -0.041 176.582 176.600 0.039 0.000 1.008 77 E CA -0.581 55.853 56.400 0.057 0.000 0.856 77 E CB 2.065 31.841 29.700 0.126 0.000 1.120 77 E HN 0.224 nan 8.360 nan 0.000 0.397 78 V N 2.385 122.307 119.914 0.014 0.000 2.334 78 V HA 0.164 4.291 4.120 0.012 0.000 0.281 78 V C 0.401 176.494 176.094 -0.001 0.000 1.016 78 V CA -0.720 61.580 62.300 0.000 0.000 0.832 78 V CB 1.037 32.846 31.823 -0.023 0.000 0.999 78 V HN 0.688 nan 8.190 nan 0.000 0.439 79 S N 4.139 119.845 115.700 0.010 0.000 2.592 79 S HA 0.520 4.997 4.470 0.012 0.000 0.271 79 S C 1.409 175.999 174.600 -0.016 0.000 1.326 79 S CA 0.065 58.267 58.200 0.003 0.000 1.024 79 S CB 1.708 64.924 63.200 0.028 0.000 0.921 79 S HN 1.004 nan 8.310 nan 0.000 0.527 80 A N 1.675 124.480 122.820 -0.025 0.000 1.978 80 A HA -0.131 4.196 4.320 0.012 0.000 0.220 80 A C 2.259 179.828 177.584 -0.025 0.000 1.170 80 A CA 1.467 53.486 52.037 -0.030 0.000 0.636 80 A CB -0.871 18.108 19.000 -0.035 0.000 0.810 80 A HN 0.975 nan 8.150 nan 0.000 0.448 81 E N 0.167 120.359 120.200 -0.013 0.000 2.106 81 E HA -0.149 4.208 4.350 0.012 0.000 0.192 81 E C 1.945 178.539 176.600 -0.011 0.000 0.984 81 E CA 1.229 57.624 56.400 -0.008 0.000 0.806 81 E CB -0.578 29.125 29.700 0.004 0.000 0.750 81 E HN 0.664 nan 8.360 nan 0.000 0.458 82 I N 1.947 122.511 120.570 -0.011 0.000 2.252 82 I HA -0.235 3.942 4.170 0.012 0.000 0.245 82 I C 2.772 178.864 176.117 -0.041 0.000 1.102 82 I CA 1.167 62.457 61.300 -0.018 0.000 1.385 82 I CB -0.379 37.615 38.000 -0.011 0.000 1.064 82 I HN 0.111 nan 8.210 nan 0.000 0.414 83 A N 0.750 123.537 122.820 -0.055 0.000 1.883 83 A HA -0.304 4.023 4.320 0.012 0.000 0.217 83 A C 2.267 179.808 177.584 -0.071 0.000 1.186 83 A CA 2.266 54.249 52.037 -0.089 0.000 0.624 83 A CB -0.518 18.433 19.000 -0.082 0.000 0.822 83 A HN 0.270 nan 8.150 nan 0.000 0.444 84 K N 0.334 120.707 120.400 -0.045 0.000 2.057 84 K HA -0.174 4.153 4.320 0.012 0.000 0.207 84 K C 1.627 178.213 176.600 -0.022 0.000 1.049 84 K CA 1.973 58.240 56.287 -0.033 0.000 0.931 84 K CB -0.546 31.938 32.500 -0.026 0.000 0.714 84 K HN 0.477 nan 8.250 nan 0.000 0.440 85 D N -0.335 120.054 120.400 -0.018 0.000 2.149 85 D HA -0.144 4.503 4.640 0.012 0.000 0.198 85 D C 1.469 177.767 176.300 -0.004 0.000 0.990 85 D CA 1.088 55.083 54.000 -0.008 0.000 0.839 85 D CB 0.019 40.816 40.800 -0.005 0.000 0.948 85 D HN 0.278 nan 8.370 nan 0.000 0.460 86 L N -0.057 121.156 121.223 -0.018 0.000 2.599 86 L HA 0.080 4.427 4.340 0.012 0.000 0.230 86 L C 0.256 177.135 176.870 0.015 0.000 1.141 86 L CA 0.046 54.882 54.840 -0.007 0.000 0.877 86 L CB -0.244 41.785 42.059 -0.050 0.000 1.009 86 L HN 0.078 nan 8.230 nan 0.000 0.447 87 N N 0.333 119.036 118.700 0.006 0.000 2.725 87 N HA -0.212 4.535 4.740 0.012 0.000 0.249 87 N C -0.110 175.425 175.510 0.042 0.000 1.103 87 N CA 0.824 53.888 53.050 0.023 0.000 0.707 87 N CB -1.453 37.061 38.487 0.044 0.000 1.043 87 N HN 0.295 nan 8.380 nan 0.000 0.553 88 I N 0.876 121.430 120.570 -0.027 0.000 2.517 88 I HA -0.048 4.130 4.170 0.012 0.000 0.285 88 I C 1.770 177.885 176.117 -0.004 0.000 1.106 88 I CA 0.361 61.633 61.300 -0.047 0.000 1.402 88 I CB 0.736 38.559 38.000 -0.295 0.000 1.399 88 I HN 0.158 nan 8.210 nan 0.000 0.535 89 E N 5.363 125.593 120.200 0.052 0.000 2.086 89 E HA -0.038 4.319 4.350 0.012 0.000 0.190 89 E C -0.404 176.065 176.600 -0.218 0.000 0.975 89 E CA 0.773 57.115 56.400 -0.097 0.000 0.813 89 E CB 0.410 30.054 29.700 -0.094 0.000 0.768 89 E HN 0.539 nan 8.360 nan 0.000 0.457 90 Y N -0.387 119.979 120.300 0.110 0.000 2.509 90 Y HA 0.391 4.948 4.550 0.012 0.000 0.341 90 Y C -0.307 175.779 175.900 0.310 0.000 1.038 90 Y CA -1.189 57.049 58.100 0.230 0.000 1.089 90 Y CB 1.992 40.654 38.460 0.337 0.000 1.241 90 Y HN -0.202 nan 8.280 nan 0.000 0.468 91 V N 0.398 120.585 119.914 0.454 0.000 2.789 91 V HA 0.631 4.758 4.120 0.012 0.000 0.311 91 V C -0.738 175.450 176.094 0.156 0.000 1.073 91 V CA -1.191 61.287 62.300 0.296 0.000 0.921 91 V CB 1.825 33.713 31.823 0.108 0.000 1.009 91 V HN 0.668 nan 8.190 nan 0.000 0.426 92 I N 4.320 124.867 120.570 -0.039 0.000 2.365 92 I HA 0.517 4.694 4.170 0.012 0.000 0.291 92 I C -0.469 175.593 176.117 -0.092 0.000 1.004 92 I CA -0.194 60.989 61.300 -0.196 0.000 1.311 92 I CB 1.317 39.090 38.000 -0.378 0.000 1.401 92 I HN 0.527 nan 8.210 nan 0.000 0.491 93 I N 4.581 125.095 120.570 -0.095 0.000 2.498 93 I HA 0.429 4.606 4.170 0.012 0.000 0.290 93 I C 0.757 176.831 176.117 -0.072 0.000 1.032 93 I CA -0.405 60.842 61.300 -0.088 0.000 1.073 93 I CB 1.943 39.861 38.000 -0.137 0.000 1.251 93 I HN 0.837 nan 8.210 nan 0.000 0.426 94 G N 3.309 112.095 108.800 -0.023 0.000 2.136 94 G HA2 -0.249 3.718 3.960 0.012 0.000 0.242 94 G HA3 -0.249 3.718 3.960 0.012 0.000 0.242 94 G C 0.390 175.317 174.900 0.046 0.000 0.989 94 G CA -0.175 44.932 45.100 0.012 0.000 0.682 94 G HN 0.795 nan 8.290 nan 0.000 0.522 95 H N -0.169 118.885 119.070 -0.026 0.000 3.038 95 H HA -0.030 4.533 4.556 0.011 0.000 0.338 95 H C 1.673 177.030 175.328 0.048 0.000 1.041 95 H CA 0.935 56.981 56.048 -0.003 0.000 1.394 95 H CB 0.181 29.928 29.762 -0.024 0.000 1.357 95 H HN 0.465 nan 8.280 nan 0.000 0.600 96 W N 5.486 126.522 121.300 -0.440 0.000 2.305 96 W HA -0.233 4.430 4.660 0.005 0.000 0.308 96 W C 1.041 177.509 176.519 -0.085 0.000 1.226 96 W CA 1.616 58.805 57.345 -0.259 0.000 1.253 96 W CB 0.067 29.298 29.460 -0.381 0.000 1.146 96 W HN 0.770 nan 8.180 nan 0.000 0.507 97 E N -0.036 120.048 120.200 -0.195 0.000 2.150 97 E HA -0.185 4.172 4.350 0.012 0.000 0.193 97 E C 2.343 178.830 176.600 -0.188 0.000 0.985 97 E CA 1.287 57.484 56.400 -0.338 0.000 0.814 97 E CB -0.187 29.607 29.700 0.157 0.000 0.752 97 E HN 0.304 nan 8.360 nan 0.000 0.466 98 R N 0.372 120.898 120.500 0.043 0.000 2.093 98 R HA 0.035 4.382 4.340 0.012 0.000 0.224 98 R C 2.269 178.557 176.300 -0.019 0.000 1.101 98 R CA 0.705 56.913 56.100 0.180 0.000 0.979 98 R CB -0.157 30.258 30.300 0.192 0.000 0.877 98 R HN 0.094 nan 8.270 nan 0.000 0.441 99 R N 0.895 121.320 120.500 -0.126 0.000 2.096 99 R HA -0.101 4.246 4.340 0.012 0.000 0.235 99 R C 2.338 178.400 176.300 -0.397 0.000 1.127 99 R CA 1.215 57.225 56.100 -0.150 0.000 0.968 99 R CB -0.143 30.145 30.300 -0.021 0.000 0.861 99 R HN 0.147 nan 8.270 nan 0.000 0.440 100 K N 0.094 120.006 120.400 -0.813 0.000 2.005 100 K HA -0.110 4.218 4.320 0.012 0.000 0.206 100 K C 1.677 177.649 176.600 -1.047 0.000 1.044 100 K CA 1.269 56.888 56.287 -1.114 0.000 0.942 100 K CB -0.020 31.299 32.500 -1.969 0.000 0.727 100 K HN 0.073 nan 8.250 nan 0.000 0.439 101 Y N -0.654 119.109 120.300 -0.894 0.000 2.365 101 Y HA 0.003 4.559 4.550 0.011 0.000 0.293 101 Y C 1.223 176.416 175.900 -1.178 0.000 1.119 101 Y CA 0.749 58.187 58.100 -1.103 0.000 1.203 101 Y CB 0.181 37.804 38.460 -1.396 0.000 1.026 101 Y HN 0.036 nan 8.280 nan 0.000 0.549 102 F N -2.175 117.658 119.950 -0.194 0.000 2.698 102 F HA 0.285 4.822 4.527 0.017 0.000 0.304 102 F C -0.039 175.758 175.800 -0.005 0.000 1.108 102 F CA -1.016 56.954 58.000 -0.051 0.000 1.263 102 F CB -1.084 37.917 39.000 0.002 0.000 1.013 102 F HN 0.017 nan 8.300 nan 0.000 0.532 103 H N -0.404 118.683 119.070 0.028 0.000 2.741 103 H HA -0.203 4.362 4.556 0.016 0.000 0.305 103 H C 0.119 175.474 175.328 0.044 0.000 1.169 103 H CA 0.460 56.516 56.048 0.014 0.000 1.144 103 H CB -1.710 28.065 29.762 0.023 0.000 1.397 103 H HN 0.454 nan 8.280 nan 0.000 0.409 104 E N 1.348 121.610 120.200 0.102 0.000 2.376 104 E HA 0.148 4.505 4.350 0.012 0.000 0.266 104 E C 0.978 177.620 176.600 0.070 0.000 1.009 104 E CA 0.560 57.009 56.400 0.081 0.000 0.902 104 E CB 0.756 30.494 29.700 0.064 0.000 0.972 104 E HN 0.469 nan 8.360 nan 0.000 0.439 105 T N -0.419 114.173 114.554 0.062 0.000 2.936 105 T HA 0.132 4.490 4.350 0.012 0.000 0.282 105 T C 0.764 175.500 174.700 0.060 0.000 1.003 105 T CA -0.938 61.200 62.100 0.064 0.000 1.005 105 T CB 1.162 70.062 68.868 0.054 0.000 1.097 105 T HN 0.219 nan 8.240 nan 0.000 0.532 106 D N 0.090 120.534 120.400 0.073 0.000 2.182 106 D HA -0.122 4.526 4.640 0.012 0.000 0.201 106 D C 1.762 178.105 176.300 0.072 0.000 0.986 106 D CA 1.344 55.399 54.000 0.092 0.000 0.847 106 D CB -0.049 40.803 40.800 0.086 0.000 0.942 106 D HN 0.759 nan 8.370 nan 0.000 0.467 107 E N 1.109 121.334 120.200 0.041 0.000 2.107 107 E HA -0.131 4.226 4.350 0.012 0.000 0.191 107 E C 1.381 177.972 176.600 -0.014 0.000 0.982 107 E CA 1.042 57.452 56.400 0.017 0.000 0.809 107 E CB -0.039 29.667 29.700 0.009 0.000 0.756 107 E HN 0.099 nan 8.360 nan 0.000 0.459 108 D N -0.321 120.067 120.400 -0.021 0.000 2.097 108 D HA -0.139 4.509 4.640 0.012 0.000 0.195 108 D C 2.027 178.288 176.300 -0.065 0.000 0.989 108 D CA 1.307 55.269 54.000 -0.064 0.000 0.827 108 D CB -0.342 40.434 40.800 -0.040 0.000 0.966 108 D HN 0.118 nan 8.370 nan 0.000 0.456 109 V N 1.149 121.048 119.914 -0.026 0.000 2.287 109 V HA -0.263 3.864 4.120 0.012 0.000 0.248 109 V C 2.614 178.672 176.094 -0.060 0.000 1.053 109 V CA 1.845 64.114 62.300 -0.051 0.000 1.027 109 V CB -0.482 31.334 31.823 -0.011 0.000 0.646 109 V HN 0.166 nan 8.190 nan 0.000 0.447 110 R N 0.063 120.576 120.500 0.022 0.000 2.083 110 R HA -0.221 4.127 4.340 0.012 0.000 0.237 110 R C 2.274 178.561 176.300 -0.023 0.000 1.137 110 R CA 2.211 58.340 56.100 0.049 0.000 0.951 110 R CB -0.251 30.092 30.300 0.072 0.000 0.851 110 R HN 0.634 nan 8.270 nan 0.000 0.434 111 E N 0.022 120.183 120.200 -0.064 0.000 2.150 111 E HA -0.165 4.192 4.350 0.012 0.000 0.193 111 E C 2.021 178.543 176.600 -0.130 0.000 0.985 111 E CA 1.237 57.571 56.400 -0.109 0.000 0.814 111 E CB 0.119 29.717 29.700 -0.170 0.000 0.752 111 E HN 0.365 nan 8.360 nan 0.000 0.466 112 K N 0.677 120.997 120.400 -0.133 0.000 2.057 112 K HA -0.060 4.267 4.320 0.012 0.000 0.206 112 K C 2.203 178.740 176.600 -0.105 0.000 1.050 112 K CA 0.618 56.828 56.287 -0.128 0.000 0.935 112 K CB -0.044 32.383 32.500 -0.122 0.000 0.715 112 K HN 0.103 nan 8.250 nan 0.000 0.439 113 L N 1.263 122.421 121.223 -0.108 0.000 2.017 113 L HA -0.271 4.076 4.340 0.012 0.000 0.208 113 L C 2.678 179.509 176.870 -0.066 0.000 1.073 113 L CA 1.619 56.398 54.840 -0.102 0.000 0.745 113 L CB -0.286 41.703 42.059 -0.116 0.000 0.894 113 L HN 0.343 nan 8.230 nan 0.000 0.432 114 Q N -0.510 119.258 119.800 -0.053 0.000 2.061 114 Q HA -0.240 4.108 4.340 0.012 0.000 0.204 114 Q C 2.137 178.108 176.000 -0.047 0.000 0.984 114 Q CA 2.203 57.982 55.803 -0.041 0.000 0.846 114 Q CB -0.109 28.608 28.738 -0.035 0.000 0.902 114 Q HN 0.591 nan 8.270 nan 0.000 0.421 115 A N -0.210 122.573 122.820 -0.062 0.000 1.902 115 A HA -0.174 4.153 4.320 0.012 0.000 0.217 115 A C 2.248 179.803 177.584 -0.049 0.000 1.181 115 A CA 1.781 53.784 52.037 -0.057 0.000 0.623 115 A CB -0.676 18.277 19.000 -0.077 0.000 0.818 115 A HN 0.441 nan 8.150 nan 0.000 0.443 116 S N -0.242 115.425 115.700 -0.055 0.000 2.348 116 S HA -0.115 4.363 4.470 0.012 0.000 0.221 116 S C 1.794 176.367 174.600 -0.045 0.000 1.033 116 S CA 1.479 59.651 58.200 -0.048 0.000 1.010 116 S CB -0.393 62.778 63.200 -0.049 0.000 0.891 116 S HN 0.350 nan 8.310 nan 0.000 0.442 117 L N 1.963 123.157 121.223 -0.048 0.000 2.046 117 L HA 0.004 4.351 4.340 0.012 0.000 0.208 117 L C 2.363 179.212 176.870 -0.035 0.000 1.077 117 L CA 1.595 56.407 54.840 -0.046 0.000 0.747 117 L CB -0.867 41.162 42.059 -0.050 0.000 0.896 117 L HN 0.157 nan 8.230 nan 0.000 0.432 118 K N -0.178 120.204 120.400 -0.030 0.000 2.113 118 K HA -0.142 4.185 4.320 0.012 0.000 0.208 118 K C 1.111 177.699 176.600 -0.020 0.000 1.047 118 K CA 1.153 57.427 56.287 -0.021 0.000 0.928 118 K CB -0.147 32.341 32.500 -0.019 0.000 0.716 118 K HN 0.444 nan 8.250 nan 0.000 0.446 119 N N 0.981 119.666 118.700 -0.025 0.000 2.251 119 N HA 0.011 4.758 4.740 0.012 0.000 0.217 119 N C -0.770 174.722 175.510 -0.029 0.000 1.124 119 N CA 0.030 53.066 53.050 -0.023 0.000 0.843 119 N CB 0.209 38.682 38.487 -0.023 0.000 1.024 119 N HN 0.169 nan 8.380 nan 0.000 0.501 120 N N 0.302 118.983 118.700 -0.033 0.000 2.735 120 N HA -0.166 4.581 4.740 0.012 0.000 0.248 120 N C -1.005 174.471 175.510 -0.057 0.000 1.083 120 N CA 0.417 53.444 53.050 -0.039 0.000 0.703 120 N CB -1.216 37.254 38.487 -0.030 0.000 1.005 120 N HN 0.306 nan 8.380 nan 0.000 0.550 121 L N -0.072 121.115 121.223 -0.060 0.000 2.360 121 L HA 0.409 4.757 4.340 0.012 0.000 0.271 121 L C 0.730 177.545 176.870 -0.093 0.000 1.057 121 L CA -0.729 54.065 54.840 -0.078 0.000 0.803 121 L CB 1.115 43.145 42.059 -0.048 0.000 1.207 121 L HN 0.036 nan 8.230 nan 0.000 0.445 122 K N 1.463 121.769 120.400 -0.158 0.000 2.172 122 K HA 0.684 5.011 4.320 0.012 0.000 0.276 122 K C -0.668 175.963 176.600 0.052 0.000 1.013 122 K CA -0.494 55.719 56.287 -0.125 0.000 0.913 122 K CB 1.764 34.035 32.500 -0.381 0.000 1.055 122 K HN 0.648 nan 8.250 nan 0.000 0.461 123 A N 2.201 125.065 122.820 0.075 0.000 2.342 123 A HA 0.484 4.811 4.320 0.012 0.000 0.323 123 A C -0.765 176.857 177.584 0.063 0.000 1.125 123 A CA -0.751 51.328 52.037 0.069 0.000 0.785 123 A CB 1.166 20.142 19.000 -0.039 0.000 1.221 123 A HN 0.438 nan 8.150 nan 0.000 0.463 124 V N 3.561 123.509 119.914 0.056 0.000 2.294 124 V HA 0.309 4.436 4.120 0.012 0.000 0.272 124 V C -0.362 175.663 176.094 -0.115 0.000 1.027 124 V CA -0.366 61.905 62.300 -0.049 0.000 0.823 124 V CB 0.961 32.761 31.823 -0.039 0.000 1.030 124 V HN 0.607 nan 8.190 nan 0.000 0.457 125 V N 4.313 124.149 119.914 -0.130 0.000 2.370 125 V HA 0.364 4.492 4.120 0.012 0.000 0.279 125 V C 0.148 176.198 176.094 -0.073 0.000 1.029 125 V CA -0.426 61.764 62.300 -0.182 0.000 0.870 125 V CB 1.323 32.885 31.823 -0.434 0.000 0.984 125 V HN 0.896 nan 8.190 nan 0.000 0.451 126 C N 6.233 125.485 119.300 -0.079 0.000 2.358 126 C HA 0.929 5.396 4.460 0.012 0.000 0.342 126 C C -0.103 174.925 174.990 0.063 0.000 1.234 126 C CA -0.715 58.215 59.018 -0.146 0.000 1.969 126 C CB -0.024 27.612 27.740 -0.172 0.000 2.346 126 C HN 0.880 nan 8.230 nan 0.000 0.525 127 F N -0.281 119.667 119.950 -0.003 0.000 2.831 127 F HA 0.951 5.484 4.527 0.010 0.000 0.318 127 F C -0.064 175.742 175.800 0.010 0.000 1.174 127 F CA -0.401 57.630 58.000 0.052 0.000 0.918 127 F CB 1.179 40.272 39.000 0.156 0.000 1.364 127 F HN 1.004 nan 8.300 nan 0.000 0.475 128 G N 0.403 109.360 108.800 0.262 0.000 2.352 128 G HA2 0.424 4.391 3.960 0.012 0.000 0.305 128 G HA3 0.424 4.391 3.960 0.012 0.000 0.305 128 G C -2.296 172.639 174.900 0.058 0.000 1.537 128 G CA -0.760 44.412 45.100 0.120 0.000 0.959 128 G HN 1.016 nan 8.290 nan 0.000 0.668 129 E N 0.301 120.559 120.200 0.097 0.000 2.248 129 E HA 0.666 5.023 4.350 0.012 0.000 0.272 129 E C 0.658 177.251 176.600 -0.012 0.000 1.008 129 E CA -0.029 56.422 56.400 0.085 0.000 0.856 129 E CB 1.545 31.355 29.700 0.184 0.000 1.120 129 E HN 1.014 nan 8.360 nan 0.000 0.397 130 S N 2.031 117.736 115.700 0.009 0.000 2.624 130 S HA 0.058 4.536 4.470 0.012 0.000 0.263 130 S C 1.252 175.986 174.600 0.222 0.000 1.287 130 S CA -0.536 57.671 58.200 0.011 0.000 0.990 130 S CB 0.696 63.892 63.200 -0.005 0.000 0.950 130 S HN 0.582 nan 8.310 nan 0.000 0.561 131 L N 0.922 122.299 121.223 0.257 0.000 2.012 131 L HA -0.072 4.276 4.340 0.012 0.000 0.210 131 L C 2.683 179.576 176.870 0.038 0.000 1.073 131 L CA 2.294 57.212 54.840 0.130 0.000 0.748 131 L CB -1.053 41.025 42.059 0.033 0.000 0.891 131 L HN 1.014 nan 8.230 nan 0.000 0.431 132 E N -0.853 119.374 120.200 0.044 0.000 2.049 132 E HA -0.336 4.021 4.350 0.012 0.000 0.198 132 E C 2.127 178.751 176.600 0.039 0.000 1.007 132 E CA 2.073 58.492 56.400 0.031 0.000 0.809 132 E CB -0.191 29.532 29.700 0.038 0.000 0.749 132 E HN 0.681 nan 8.360 nan 0.000 0.450 133 Q N -0.204 119.635 119.800 0.064 0.000 2.124 133 Q HA -0.186 4.161 4.340 0.012 0.000 0.202 133 Q C 2.312 178.358 176.000 0.078 0.000 0.977 133 Q CA 1.542 57.388 55.803 0.071 0.000 0.850 133 Q CB -0.152 28.637 28.738 0.086 0.000 0.901 133 Q HN 0.168 nan 8.270 nan 0.000 0.429 134 R N 1.041 121.603 120.500 0.102 0.000 2.075 134 R HA -0.140 4.208 4.340 0.012 0.000 0.232 134 R C 1.573 177.884 176.300 0.017 0.000 1.126 134 R CA 1.403 57.559 56.100 0.094 0.000 0.963 134 R CB 0.116 30.500 30.300 0.141 0.000 0.858 134 R HN 0.238 nan 8.270 nan 0.000 0.435 135 E N -0.077 120.113 120.200 -0.016 0.000 2.347 135 E HA -0.156 4.202 4.350 0.012 0.000 0.196 135 E C 1.361 177.955 176.600 -0.010 0.000 1.008 135 E CA 0.729 57.109 56.400 -0.033 0.000 0.852 135 E CB 0.216 29.887 29.700 -0.048 0.000 0.783 135 E HN 0.486 nan 8.360 nan 0.000 0.505 136 Q N 0.223 120.027 119.800 0.008 0.000 2.320 136 Q HA 0.093 4.441 4.340 0.012 0.000 0.201 136 Q C -0.201 175.809 176.000 0.017 0.000 0.910 136 Q CA -0.209 55.602 55.803 0.012 0.000 0.946 136 Q CB 0.324 29.073 28.738 0.019 0.000 1.062 136 Q HN 0.203 nan 8.270 nan 0.000 0.503 137 N N 0.419 119.131 118.700 0.020 0.000 2.735 137 N HA -0.160 4.587 4.740 0.012 0.000 0.248 137 N C -0.507 175.022 175.510 0.031 0.000 1.083 137 N CA 0.741 53.806 53.050 0.024 0.000 0.703 137 N CB -0.456 38.039 38.487 0.014 0.000 1.005 137 N HN 0.063 nan 8.380 nan 0.000 0.550 138 K N -1.102 119.324 120.400 0.044 0.000 2.399 138 K HA 0.076 4.403 4.320 0.012 0.000 0.204 138 K C 1.844 178.481 176.600 0.061 0.000 1.023 138 K CA 0.676 56.990 56.287 0.045 0.000 1.127 138 K CB 0.644 33.169 32.500 0.043 0.000 0.856 138 K HN 0.578 nan 8.250 nan 0.000 0.514 139 T N 0.123 114.725 114.554 0.079 0.000 2.674 139 T HA -0.132 4.225 4.350 0.012 0.000 0.265 139 T C 1.858 176.601 174.700 0.072 0.000 1.039 139 T CA 1.503 63.669 62.100 0.110 0.000 1.150 139 T CB -0.445 68.515 68.868 0.154 0.000 0.864 139 T HN 0.350 nan 8.240 nan 0.000 0.427 140 I N 1.256 121.850 120.570 0.039 0.000 2.226 140 I HA -0.120 4.057 4.170 0.012 0.000 0.245 140 I C 2.950 179.069 176.117 0.002 0.000 1.100 140 I CA 1.950 63.256 61.300 0.009 0.000 1.374 140 I CB -0.546 37.454 38.000 -0.001 0.000 1.057 140 I HN 0.462 nan 8.210 nan 0.000 0.413 141 E N 1.026 121.233 120.200 0.011 0.000 2.058 141 E HA -0.208 4.150 4.350 0.012 0.000 0.194 141 E C 2.340 178.945 176.600 0.007 0.000 0.997 141 E CA 1.759 58.161 56.400 0.004 0.000 0.801 141 E CB 0.125 29.831 29.700 0.011 0.000 0.746 141 E HN 0.280 nan 8.360 nan 0.000 0.450 142 V N 1.616 121.550 119.914 0.034 0.000 2.261 142 V HA -0.267 3.861 4.120 0.012 0.000 0.246 142 V C 2.468 178.587 176.094 0.042 0.000 1.047 142 V CA 1.326 63.657 62.300 0.050 0.000 1.015 142 V CB -0.417 31.457 31.823 0.085 0.000 0.642 142 V HN 0.363 nan 8.190 nan 0.000 0.446 143 I N 0.415 121.019 120.570 0.057 0.000 2.208 143 I HA -0.233 3.944 4.170 0.012 0.000 0.245 143 I C 2.551 178.590 176.117 -0.129 0.000 1.097 143 I CA 2.052 63.369 61.300 0.028 0.000 1.363 143 I CB -1.850 36.190 38.000 0.067 0.000 1.051 143 I HN 0.350 nan 8.210 nan 0.000 0.413 144 T N 0.880 115.375 114.554 -0.099 0.000 2.708 144 T HA -0.195 4.162 4.350 0.012 0.000 0.266 144 T C 2.044 176.649 174.700 -0.159 0.000 1.037 144 T CA 1.276 63.294 62.100 -0.137 0.000 1.146 144 T CB -0.104 68.713 68.868 -0.086 0.000 0.865 144 T HN 0.206 nan 8.240 nan 0.000 0.435 145 K N 1.112 121.451 120.400 -0.102 0.000 2.032 145 K HA -0.127 4.200 4.320 0.012 0.000 0.209 145 K C 2.373 178.900 176.600 -0.121 0.000 1.048 145 K CA 1.508 57.743 56.287 -0.087 0.000 0.927 145 K CB -0.253 32.227 32.500 -0.033 0.000 0.712 145 K HN 0.469 nan 8.250 nan 0.000 0.441 146 Q N -0.027 119.703 119.800 -0.116 0.000 2.050 146 Q HA -0.116 4.231 4.340 0.012 0.000 0.202 146 Q C 2.200 178.001 176.000 -0.332 0.000 0.980 146 Q CA 1.534 57.278 55.803 -0.098 0.000 0.840 146 Q CB -0.063 28.683 28.738 0.014 0.000 0.898 146 Q HN 0.092 nan 8.270 nan 0.000 0.424 147 V N 1.352 120.886 119.914 -0.632 0.000 2.343 147 V HA -0.220 3.907 4.120 0.012 0.000 0.247 147 V C 2.119 177.617 176.094 -0.993 0.000 1.051 147 V CA 1.482 63.147 62.300 -1.058 0.000 1.036 147 V CB -0.399 30.942 31.823 -0.803 0.000 0.654 147 V HN 0.238 nan 8.190 nan 0.000 0.451 148 K N 0.258 120.342 120.400 -0.526 0.000 2.283 148 K HA -0.007 4.320 4.320 0.012 0.000 0.202 148 K C 2.178 178.600 176.600 -0.296 0.000 1.048 148 K CA 1.233 57.308 56.287 -0.355 0.000 0.948 148 K CB -0.594 31.781 32.500 -0.209 0.000 0.742 148 K HN 0.490 nan 8.250 nan 0.000 0.458 149 A N 0.635 123.288 122.820 -0.278 0.000 2.019 149 A HA -0.143 4.185 4.320 0.012 0.000 0.219 149 A C 1.635 179.213 177.584 -0.011 0.000 1.164 149 A CA 1.526 53.510 52.037 -0.089 0.000 0.644 149 A CB -0.412 18.609 19.000 0.035 0.000 0.805 149 A HN 0.432 nan 8.150 nan 0.000 0.449 150 F N -4.839 115.070 119.950 -0.068 0.000 2.876 150 F HA 0.361 4.894 4.527 0.010 0.000 0.344 150 F C 1.283 177.047 175.800 -0.061 0.000 1.029 150 F CA 0.133 58.097 58.000 -0.060 0.000 1.154 150 F CB -0.096 38.871 39.000 -0.055 0.000 1.040 150 F HN -0.110 nan 8.300 nan 0.000 0.576 151 V N 3.158 122.827 119.914 -0.409 0.000 2.594 151 V HA -0.236 3.891 4.120 0.012 0.000 0.253 151 V C 2.173 178.250 176.094 -0.027 0.000 1.069 151 V CA 2.766 64.938 62.300 -0.212 0.000 1.082 151 V CB -0.629 30.994 31.823 -0.334 0.000 0.680 151 V HN 0.612 nan 8.190 nan 0.000 0.469 152 D N -0.638 119.742 120.400 -0.033 0.000 2.309 152 D HA -0.203 4.444 4.640 0.012 0.000 0.212 152 D C 1.859 178.175 176.300 0.026 0.000 0.968 152 D CA 1.067 55.073 54.000 0.011 0.000 0.882 152 D CB -0.222 40.575 40.800 -0.005 0.000 0.918 152 D HN 0.510 nan 8.370 nan 0.000 0.503 153 L N 0.364 121.603 121.223 0.027 0.000 2.418 153 L HA 0.129 4.476 4.340 0.012 0.000 0.218 153 L C 1.208 178.057 176.870 -0.035 0.000 1.125 153 L CA 0.033 54.882 54.840 0.014 0.000 0.835 153 L CB -0.129 41.951 42.059 0.035 0.000 0.953 153 L HN -0.091 nan 8.230 nan 0.000 0.454 154 I N 1.803 122.317 120.570 -0.094 0.000 2.581 154 I HA -0.089 4.089 4.170 0.012 0.000 0.285 154 I C 0.688 176.644 176.117 -0.269 0.000 1.129 154 I CA 0.048 61.153 61.300 -0.325 0.000 1.397 154 I CB 0.497 38.049 38.000 -0.747 0.000 1.399 154 I HN 0.192 nan 8.210 nan 0.000 0.537 155 D N 3.562 123.852 120.400 -0.182 0.000 2.423 155 D HA 0.014 4.661 4.640 0.012 0.000 0.208 155 D C 0.342 176.651 176.300 0.015 0.000 1.068 155 D CA 0.136 54.119 54.000 -0.027 0.000 0.860 155 D CB 0.229 41.022 40.800 -0.012 0.000 0.992 155 D HN 0.358 nan 8.370 nan 0.000 0.504 156 N N -0.071 118.571 118.700 -0.097 0.000 2.500 156 N HA 0.123 4.870 4.740 0.012 0.000 0.291 156 N C -1.273 174.190 175.510 -0.079 0.000 1.092 156 N CA -0.474 52.586 53.050 0.017 0.000 0.890 156 N CB 0.925 39.418 38.487 0.010 0.000 1.466 156 N HN -0.153 nan 8.380 nan 0.000 0.507 157 F N 0.847 120.817 119.950 0.034 0.000 2.765 157 F HA 0.230 4.764 4.527 0.012 0.000 0.302 157 F C 1.402 177.230 175.800 0.046 0.000 1.111 157 F CA -0.135 57.889 58.000 0.039 0.000 1.359 157 F CB 0.481 39.501 39.000 0.033 0.000 1.097 157 F HN 0.398 nan 8.300 nan 0.000 0.577 158 D N -0.610 119.886 120.400 0.160 0.000 2.271 158 D HA -0.038 4.609 4.640 0.012 0.000 0.206 158 D C 1.546 177.907 176.300 0.102 0.000 0.967 158 D CA 0.791 54.868 54.000 0.129 0.000 0.867 158 D CB -0.094 40.776 40.800 0.116 0.000 0.960 158 D HN 0.144 nan 8.370 nan 0.000 0.509 159 N N -0.188 118.538 118.700 0.043 0.000 2.299 159 N HA 0.036 4.783 4.740 0.012 0.000 0.187 159 N C -0.284 175.221 175.510 -0.009 0.000 1.099 159 N CA 0.149 53.210 53.050 0.017 0.000 0.867 159 N CB 1.467 39.940 38.487 -0.023 0.000 0.974 159 N HN -0.016 nan 8.380 nan 0.000 0.477 160 V N 1.828 121.712 119.914 -0.051 0.000 2.448 160 V HA 0.444 4.571 4.120 0.012 0.000 0.295 160 V C -0.436 175.630 176.094 -0.046 0.000 1.025 160 V CA -0.765 61.496 62.300 -0.065 0.000 0.859 160 V CB 1.801 33.546 31.823 -0.130 0.000 0.988 160 V HN -0.120 nan 8.190 nan 0.000 0.431 161 I N 5.700 126.219 120.570 -0.085 0.000 2.406 161 I HA 0.464 4.641 4.170 0.012 0.000 0.290 161 I C -0.241 175.820 176.117 -0.093 0.000 0.999 161 I CA -0.096 61.100 61.300 -0.173 0.000 1.124 161 I CB 1.698 39.373 38.000 -0.542 0.000 1.289 161 I HN 0.369 nan 8.210 nan 0.000 0.441 162 L N 6.123 127.342 121.223 -0.005 0.000 2.343 162 L HA 0.703 5.050 4.340 0.012 0.000 0.275 162 L C -0.657 176.152 176.870 -0.103 0.000 1.056 162 L CA -1.020 53.875 54.840 0.092 0.000 0.804 162 L CB 1.404 43.665 42.059 0.338 0.000 1.203 162 L HN 0.226 nan 8.230 nan 0.000 0.440 163 V N 1.921 121.659 119.914 -0.294 0.000 2.483 163 V HA 0.199 4.326 4.120 0.012 0.000 0.297 163 V C -0.924 174.721 176.094 -0.747 0.000 1.027 163 V CA -0.673 61.397 62.300 -0.384 0.000 0.855 163 V CB 1.526 33.178 31.823 -0.284 0.000 0.995 163 V HN 0.468 nan 8.190 nan 0.000 0.424 164 Y N 4.195 124.104 120.300 -0.653 0.000 2.452 164 Y HA 0.428 4.985 4.550 0.011 0.000 0.348 164 Y C 0.370 176.001 175.900 -0.449 0.000 0.985 164 Y CA -0.672 57.071 58.100 -0.596 0.000 1.214 164 Y CB 0.741 39.036 38.460 -0.274 0.000 1.136 164 Y HN 0.693 nan 8.280 nan 0.000 0.523 165 E N 9.065 128.709 120.200 -0.926 0.000 2.101 165 E HA 0.262 4.619 4.350 0.012 0.000 0.260 165 E C -2.652 173.251 176.600 -1.161 0.000 0.897 165 E CA -2.270 53.557 56.400 -0.955 0.000 0.744 165 E CB 0.909 30.214 29.700 -0.658 0.000 1.140 165 E HN 0.489 nan 8.360 nan 0.000 0.419 166 P HA 0.011 nan 4.420 nan 0.000 0.271 166 P C 0.582 177.083 177.300 -1.332 0.000 1.233 166 P CA 0.125 62.333 63.100 -1.486 0.000 0.764 166 P CB 0.629 31.099 31.700 -2.050 0.000 0.825 167 L N 3.176 123.735 121.223 -1.106 0.000 2.083 167 L HA -0.110 4.237 4.340 0.012 0.000 0.209 167 L C 2.123 178.519 176.870 -0.790 0.000 1.083 167 L CA 1.270 55.449 54.840 -1.103 0.000 0.752 167 L CB -0.889 40.409 42.059 -1.268 0.000 0.899 167 L HN 0.549 nan 8.230 nan 0.000 0.433 168 W N 0.064 121.143 121.300 -0.369 0.000 2.721 168 W HA 0.079 4.744 4.660 0.008 0.000 0.245 168 W C 1.655 178.083 176.519 -0.152 0.000 1.276 168 W CA 0.537 57.754 57.345 -0.214 0.000 1.342 168 W CB -0.707 28.673 29.460 -0.133 0.000 1.135 168 W HN 0.146 nan 8.180 nan 0.000 0.654 169 A N 0.703 123.280 122.820 -0.405 0.000 2.303 169 A HA 0.269 4.596 4.320 0.012 0.000 0.217 169 A C 0.723 178.187 177.584 -0.201 0.000 1.205 169 A CA -0.223 51.666 52.037 -0.246 0.000 0.875 169 A CB -0.410 18.298 19.000 -0.487 0.000 0.910 169 A HN 0.151 nan 8.150 nan 0.000 0.501 170 I N 0.833 121.251 120.570 -0.253 0.000 2.363 170 I HA 0.363 4.540 4.170 0.012 0.000 0.292 170 I C 1.427 177.549 176.117 0.008 0.000 1.075 170 I CA 0.817 62.039 61.300 -0.129 0.000 1.333 170 I CB 0.522 38.446 38.000 -0.128 0.000 1.415 170 I HN 0.377 nan 8.210 nan 0.000 0.502 171 G N 3.945 112.764 108.800 0.032 0.000 2.179 171 G HA2 -0.335 3.632 3.960 0.012 0.000 0.257 171 G HA3 -0.335 3.632 3.960 0.012 0.000 0.257 171 G C 0.748 175.685 174.900 0.061 0.000 1.010 171 G CA 0.808 45.945 45.100 0.063 0.000 0.736 171 G HN 0.713 nan 8.290 nan 0.000 0.513 172 T N -4.169 110.417 114.554 0.053 0.000 2.971 172 T HA 0.464 4.822 4.350 0.012 0.000 0.252 172 T C 2.418 177.159 174.700 0.068 0.000 1.022 172 T CA 1.592 63.732 62.100 0.067 0.000 0.980 172 T CB 0.610 69.528 68.868 0.083 0.000 1.044 172 T HN 2.057 nan 8.240 nan 0.000 0.501 173 G N 1.957 110.796 108.800 0.066 0.000 2.234 173 G HA2 -0.311 3.656 3.960 0.012 0.000 0.260 173 G HA3 -0.311 3.656 3.960 0.012 0.000 0.260 173 G C 0.241 175.196 174.900 0.091 0.000 0.987 173 G CA 0.336 45.476 45.100 0.067 0.000 0.625 173 G HN 0.724 nan 8.290 nan 0.000 0.532 174 K N 1.933 122.408 120.400 0.125 0.000 2.307 174 K HA 0.396 4.724 4.320 0.012 0.000 0.240 174 K C 0.617 177.387 176.600 0.282 0.000 1.214 174 K CA 0.441 56.841 56.287 0.189 0.000 1.149 174 K CB -0.327 32.302 32.500 0.216 0.000 1.668 174 K HN 0.219 nan 8.250 nan 0.000 0.314 175 T N 1.000 115.683 114.554 0.215 0.000 2.884 175 T HA 0.270 4.627 4.350 0.012 0.000 0.298 175 T C 0.134 175.014 174.700 0.300 0.000 0.998 175 T CA -0.623 61.630 62.100 0.256 0.000 1.124 175 T CB 0.601 69.583 68.868 0.189 0.000 0.931 175 T HN 0.502 nan 8.240 nan 0.000 0.531 176 A N 4.852 127.900 122.820 0.380 0.000 2.540 176 A HA 0.415 4.742 4.320 0.012 0.000 0.239 176 A C 1.143 178.766 177.584 0.065 0.000 1.061 176 A CA 0.148 52.397 52.037 0.353 0.000 0.758 176 A CB -0.510 18.724 19.000 0.390 0.000 0.991 176 A HN 1.179 nan 8.150 nan 0.000 0.502 177 T N 1.524 116.125 114.554 0.078 0.000 2.937 177 T HA 0.193 4.550 4.350 0.012 0.000 0.316 177 T C -1.599 173.058 174.700 -0.071 0.000 1.079 177 T CA -0.545 61.554 62.100 -0.002 0.000 1.131 177 T CB 0.250 69.126 68.868 0.013 0.000 1.000 177 T HN 0.420 nan 8.240 nan 0.000 0.549 178 P HA -0.138 nan 4.420 nan 0.000 0.217 178 P C 1.409 178.652 177.300 -0.094 0.000 1.148 178 P CA 1.136 64.157 63.100 -0.132 0.000 0.834 178 P CB 0.119 31.768 31.700 -0.085 0.000 0.783 179 E N -0.591 119.582 120.200 -0.045 0.000 2.112 179 E HA -0.142 4.216 4.350 0.012 0.000 0.190 179 E C 2.105 178.710 176.600 0.007 0.000 0.979 179 E CA 1.201 57.589 56.400 -0.020 0.000 0.814 179 E CB -0.643 29.052 29.700 -0.008 0.000 0.762 179 E HN 0.238 nan 8.360 nan 0.000 0.460 180 Q N -0.508 119.313 119.800 0.035 0.000 2.084 180 Q HA -0.125 4.222 4.340 0.012 0.000 0.202 180 Q C 2.094 178.179 176.000 0.142 0.000 0.978 180 Q CA 1.500 57.366 55.803 0.105 0.000 0.844 180 Q CB -0.174 28.669 28.738 0.175 0.000 0.898 180 Q HN 0.348 nan 8.270 nan 0.000 0.426 181 A N 0.656 123.528 122.820 0.087 0.000 1.873 181 A HA -0.252 4.075 4.320 0.012 0.000 0.215 181 A C 2.020 179.627 177.584 0.039 0.000 1.186 181 A CA 1.586 53.701 52.037 0.130 0.000 0.616 181 A CB -0.598 18.304 19.000 -0.164 0.000 0.823 181 A HN 0.299 nan 8.150 nan 0.000 0.442 182 Q N 0.453 120.210 119.800 -0.072 0.000 2.077 182 Q HA -0.171 4.177 4.340 0.012 0.000 0.206 182 Q C 1.786 177.807 176.000 0.035 0.000 0.989 182 Q CA 2.184 57.956 55.803 -0.051 0.000 0.853 182 Q CB -0.705 28.002 28.738 -0.050 0.000 0.907 182 Q HN 0.645 nan 8.270 nan 0.000 0.418 183 L N -0.679 120.563 121.223 0.031 0.000 2.079 183 L HA -0.164 4.183 4.340 0.012 0.000 0.210 183 L C 2.331 179.211 176.870 0.017 0.000 1.081 183 L CA 1.083 55.940 54.840 0.028 0.000 0.752 183 L CB -0.591 41.485 42.059 0.028 0.000 0.896 183 L HN 0.151 nan 8.230 nan 0.000 0.433 184 V N -1.133 118.779 119.914 -0.004 0.000 2.379 184 V HA -0.251 3.877 4.120 0.012 0.000 0.245 184 V C 2.405 178.460 176.094 -0.066 0.000 1.044 184 V CA 1.465 63.677 62.300 -0.145 0.000 1.036 184 V CB -0.781 30.704 31.823 -0.562 0.000 0.664 184 V HN 0.451 nan 8.190 nan 0.000 0.453 185 H N 0.221 119.234 119.070 -0.095 0.000 2.352 185 H HA -0.197 4.366 4.556 0.012 0.000 0.299 185 H C 2.464 177.798 175.328 0.009 0.000 1.097 185 H CA 1.955 58.001 56.048 -0.003 0.000 1.311 185 H CB 0.137 29.927 29.762 0.045 0.000 1.377 185 H HN 0.336 nan 8.280 nan 0.000 0.504 186 K N 0.762 121.238 120.400 0.126 0.000 2.063 186 K HA -0.188 4.139 4.320 0.012 0.000 0.208 186 K C 2.122 178.740 176.600 0.030 0.000 1.048 186 K CA 1.462 57.789 56.287 0.065 0.000 0.928 186 K CB 0.151 32.677 32.500 0.045 0.000 0.713 186 K HN 0.060 nan 8.250 nan 0.000 0.442 187 E N 0.833 121.039 120.200 0.011 0.000 2.106 187 E HA -0.095 4.262 4.350 0.012 0.000 0.192 187 E C 1.747 178.334 176.600 -0.022 0.000 0.984 187 E CA 1.018 57.410 56.400 -0.013 0.000 0.806 187 E CB -0.059 29.624 29.700 -0.029 0.000 0.750 187 E HN 0.333 nan 8.360 nan 0.000 0.458 188 I N -0.099 120.461 120.570 -0.017 0.000 2.179 188 I HA -0.250 3.928 4.170 0.012 0.000 0.242 188 I C 2.629 178.750 176.117 0.006 0.000 1.088 188 I CA 1.164 62.460 61.300 -0.006 0.000 1.357 188 I CB -0.246 37.780 38.000 0.042 0.000 1.051 188 I HN 0.040 nan 8.210 nan 0.000 0.409 189 R N 1.184 121.700 120.500 0.027 0.000 2.120 189 R HA -0.207 4.141 4.340 0.012 0.000 0.234 189 R C 2.338 178.641 176.300 0.005 0.000 1.123 189 R CA 1.460 57.579 56.100 0.032 0.000 0.975 189 R CB -0.084 30.245 30.300 0.048 0.000 0.866 189 R HN 0.243 nan 8.270 nan 0.000 0.446 190 K N 0.481 120.879 120.400 -0.004 0.000 2.057 190 K HA -0.115 4.212 4.320 0.012 0.000 0.206 190 K C 1.963 178.544 176.600 -0.031 0.000 1.050 190 K CA 1.392 57.669 56.287 -0.017 0.000 0.935 190 K CB -0.071 32.419 32.500 -0.016 0.000 0.715 190 K HN 0.153 nan 8.250 nan 0.000 0.439 191 I N 0.871 121.416 120.570 -0.041 0.000 2.208 191 I HA -0.293 3.884 4.170 0.012 0.000 0.245 191 I C 2.165 178.247 176.117 -0.059 0.000 1.097 191 I CA 1.002 62.263 61.300 -0.065 0.000 1.363 191 I CB -0.146 37.793 38.000 -0.103 0.000 1.051 191 I HN -0.007 nan 8.210 nan 0.000 0.413 192 V N 0.824 120.718 119.914 -0.032 0.000 2.358 192 V HA -0.296 3.831 4.120 0.012 0.000 0.246 192 V C 2.501 178.577 176.094 -0.031 0.000 1.047 192 V CA 1.967 64.268 62.300 0.003 0.000 1.035 192 V CB -0.754 31.112 31.823 0.071 0.000 0.658 192 V HN 0.430 nan 8.190 nan 0.000 0.452 193 K N 0.307 120.682 120.400 -0.043 0.000 2.009 193 K HA -0.259 4.069 4.320 0.012 0.000 0.210 193 K C 1.722 178.288 176.600 -0.056 0.000 1.049 193 K CA 2.225 58.475 56.287 -0.061 0.000 0.929 193 K CB -0.283 32.190 32.500 -0.046 0.000 0.714 193 K HN 0.410 nan 8.250 nan 0.000 0.440 194 D N -0.647 119.725 120.400 -0.045 0.000 2.348 194 D HA -0.080 4.568 4.640 0.012 0.000 0.216 194 D C 1.450 177.725 176.300 -0.041 0.000 0.970 194 D CA 0.970 54.944 54.000 -0.042 0.000 0.889 194 D CB 0.355 41.131 40.800 -0.039 0.000 0.912 194 D HN 0.309 nan 8.370 nan 0.000 0.524 195 T N -2.048 112.481 114.554 -0.041 0.000 2.969 195 T HA 0.061 4.418 4.350 0.012 0.000 0.250 195 T C 1.564 176.258 174.700 -0.011 0.000 1.021 195 T CA 0.271 62.352 62.100 -0.032 0.000 1.003 195 T CB 0.064 68.903 68.868 -0.049 0.000 1.040 195 T HN 0.135 nan 8.240 nan 0.000 0.492 196 C N 0.483 119.771 119.300 -0.021 0.000 3.294 196 C HA 0.724 5.191 4.460 0.012 0.000 0.441 196 C C 1.131 176.039 174.990 -0.138 0.000 1.364 196 C CA -0.026 58.978 59.018 -0.023 0.000 2.059 196 C CB 0.128 27.908 27.740 0.066 0.000 2.925 196 C HN 0.786 nan 8.230 nan 0.000 0.633 197 G N 0.562 109.276 108.800 -0.144 0.000 2.402 197 G HA2 0.012 3.979 3.960 0.012 0.000 0.666 197 G HA3 0.012 3.979 3.960 0.012 0.000 0.666 197 G C -0.101 174.699 174.900 -0.167 0.000 1.402 197 G CA 0.113 45.122 45.100 -0.151 0.000 0.920 197 G HN 0.158 nan 8.290 nan 0.000 0.651 198 E N -0.118 120.012 120.200 -0.117 0.000 2.107 198 E HA -0.087 4.270 4.350 0.012 0.000 0.191 198 E C 2.287 178.820 176.600 -0.113 0.000 0.982 198 E CA 1.093 57.435 56.400 -0.096 0.000 0.809 198 E CB -0.051 29.612 29.700 -0.063 0.000 0.756 198 E HN 0.386 nan 8.360 nan 0.000 0.459 199 K N 0.466 120.790 120.400 -0.126 0.000 2.097 199 K HA -0.182 4.145 4.320 0.012 0.000 0.205 199 K C 2.044 178.531 176.600 -0.189 0.000 1.050 199 K CA 1.343 57.557 56.287 -0.121 0.000 0.938 199 K CB 0.079 32.520 32.500 -0.098 0.000 0.718 199 K HN 0.096 nan 8.250 nan 0.000 0.442 200 Q N -0.136 119.450 119.800 -0.357 0.000 2.079 200 Q HA -0.007 4.341 4.340 0.012 0.000 0.200 200 Q C 1.969 177.687 176.000 -0.470 0.000 0.974 200 Q CA 1.720 57.081 55.803 -0.738 0.000 0.840 200 Q CB -0.315 27.520 28.738 -1.505 0.000 0.898 200 Q HN 0.355 nan 8.270 nan 0.000 0.430 201 A N 0.633 123.286 122.820 -0.279 0.000 1.933 201 A HA -0.203 4.125 4.320 0.012 0.000 0.218 201 A C 1.636 179.206 177.584 -0.024 0.000 1.175 201 A CA 1.686 53.671 52.037 -0.087 0.000 0.628 201 A CB -0.653 18.308 19.000 -0.066 0.000 0.814 201 A HN 0.466 nan 8.150 nan 0.000 0.444 202 N N -0.419 118.253 118.700 -0.047 0.000 2.459 202 N HA -0.132 4.615 4.740 0.012 0.000 0.181 202 N C 1.833 177.352 175.510 0.015 0.000 1.046 202 N CA 1.039 54.083 53.050 -0.010 0.000 0.904 202 N CB -0.050 38.424 38.487 -0.023 0.000 0.964 202 N HN 0.842 nan 8.380 nan 0.000 0.444 203 Q N 0.272 120.083 119.800 0.020 0.000 2.391 203 Q HA 0.137 4.484 4.340 0.012 0.000 0.211 203 Q C 0.704 176.782 176.000 0.129 0.000 0.908 203 Q CA 0.052 55.895 55.803 0.068 0.000 0.920 203 Q CB 0.356 29.137 28.738 0.070 0.000 1.056 203 Q HN 0.295 nan 8.270 nan 0.000 0.523 204 I N 2.805 123.477 120.570 0.169 0.000 2.556 204 I HA 0.087 4.264 4.170 0.012 0.000 0.284 204 I C -0.400 175.799 176.117 0.136 0.000 1.114 204 I CA -0.503 60.922 61.300 0.208 0.000 1.418 204 I CB 0.601 38.794 38.000 0.322 0.000 1.394 204 I HN 0.076 nan 8.210 nan 0.000 0.552 205 R N 7.380 127.939 120.500 0.098 0.000 2.347 205 R HA 0.466 4.813 4.340 0.012 0.000 0.304 205 R C -0.946 175.383 176.300 0.048 0.000 1.072 205 R CA 0.151 56.294 56.100 0.071 0.000 0.980 205 R CB 0.408 30.716 30.300 0.014 0.000 0.986 205 R HN 0.513 nan 8.270 nan 0.000 0.448 206 I N 5.217 125.840 120.570 0.090 0.000 2.382 206 I HA 0.288 4.465 4.170 0.012 0.000 0.286 206 I C -0.436 175.767 176.117 0.144 0.000 1.002 206 I CA -0.574 60.757 61.300 0.053 0.000 1.135 206 I CB 1.007 39.011 38.000 0.007 0.000 1.288 206 I HN 0.269 nan 8.210 nan 0.000 0.448 207 L N 5.335 126.606 121.223 0.081 0.000 2.344 207 L HA 0.461 4.808 4.340 0.012 0.000 0.272 207 L C -0.665 176.413 176.870 0.347 0.000 1.035 207 L CA -0.980 53.968 54.840 0.179 0.000 0.807 207 L CB 1.130 43.230 42.059 0.069 0.000 1.237 207 L HN 0.448 nan 8.230 nan 0.000 0.442 208 Y N 0.434 120.911 120.300 0.295 0.000 2.323 208 Y HA 0.647 5.205 4.550 0.013 0.000 0.331 208 Y C 0.195 176.188 175.900 0.155 0.000 1.092 208 Y CA -0.481 57.788 58.100 0.281 0.000 1.150 208 Y CB 1.634 40.232 38.460 0.231 0.000 1.200 208 Y HN 0.542 nan 8.280 nan 0.000 0.472 209 G N 1.637 109.957 108.800 -0.800 0.000 2.533 209 G HA2 0.549 4.516 3.960 0.012 0.000 0.304 209 G HA3 0.549 4.516 3.960 0.012 0.000 0.304 209 G C -0.639 173.593 174.900 -1.114 0.000 1.263 209 G CA -0.730 43.954 45.100 -0.692 0.000 0.964 209 G HN 1.438 nan 8.290 nan 0.000 0.479 210 G N -0.327 108.113 108.800 -0.600 0.000 2.730 210 G HA2 0.349 4.316 3.960 0.012 0.000 0.644 210 G HA3 0.349 4.316 3.960 0.012 0.000 0.644 210 G C 0.251 175.069 174.900 -0.136 0.000 1.168 210 G CA 0.128 44.964 45.100 -0.440 0.000 1.240 210 G HN 1.888 nan 8.290 nan 0.000 0.551 211 S N -1.886 113.788 115.700 -0.044 0.000 3.608 211 S HA -0.185 4.292 4.470 0.012 0.000 0.382 211 S C 0.751 175.398 174.600 0.078 0.000 0.945 211 S CA 0.696 58.918 58.200 0.037 0.000 1.256 211 S CB -1.100 62.135 63.200 0.059 0.000 0.913 211 S HN 1.762 nan 8.310 nan 0.000 0.518 212 V N 2.706 122.647 119.914 0.045 0.000 2.465 212 V HA 0.594 4.721 4.120 0.012 0.000 0.279 212 V C 0.486 176.546 176.094 -0.056 0.000 1.045 212 V CA -0.295 61.990 62.300 -0.025 0.000 0.938 212 V CB 1.539 33.287 31.823 -0.125 0.000 0.986 212 V HN 0.848 nan 8.190 nan 0.000 0.467 213 N N 1.342 119.986 118.700 -0.093 0.000 3.102 213 N HA 0.314 5.062 4.740 0.012 0.000 0.299 213 N C 0.759 176.207 175.510 -0.103 0.000 1.482 213 N CA -0.186 52.828 53.050 -0.060 0.000 0.785 213 N CB 0.726 39.205 38.487 -0.013 0.000 1.680 213 N HN 0.424 nan 8.380 nan 0.000 0.594 214 T N -3.401 111.118 114.554 -0.057 0.000 2.929 214 T HA -0.047 4.310 4.350 0.012 0.000 0.271 214 T C 0.655 175.318 174.700 -0.061 0.000 1.085 214 T CA 1.070 63.132 62.100 -0.064 0.000 1.125 214 T CB -0.290 68.562 68.868 -0.027 0.000 0.874 214 T HN 0.477 nan 8.240 nan 0.000 0.494 215 E N 1.891 122.062 120.200 -0.047 0.000 2.400 215 E HA 0.050 4.407 4.350 0.012 0.000 0.195 215 E C 1.565 178.140 176.600 -0.042 0.000 1.012 215 E CA 0.627 57.007 56.400 -0.034 0.000 0.875 215 E CB -0.119 29.570 29.700 -0.017 0.000 0.859 215 E HN 0.838 nan 8.360 nan 0.000 0.498 216 N N 0.019 118.681 118.700 -0.063 0.000 2.181 216 N HA -0.064 4.683 4.740 0.012 0.000 0.207 216 N C 1.775 177.229 175.510 -0.093 0.000 1.182 216 N CA 0.539 53.551 53.050 -0.063 0.000 0.893 216 N CB -0.894 37.566 38.487 -0.044 0.000 1.032 216 N HN 0.140 nan 8.380 nan 0.000 0.513 217 C N -1.151 118.049 119.300 -0.167 0.000 2.425 217 C HA 0.126 4.593 4.460 0.012 0.000 0.277 217 C C 2.488 177.490 174.990 0.020 0.000 1.280 217 C CA 0.587 59.447 59.018 -0.264 0.000 1.744 217 C CB -1.345 26.096 27.740 -0.497 0.000 1.989 217 C HN 0.357 nan 8.230 nan 0.000 0.491 218 S N 1.632 117.331 115.700 -0.003 0.000 2.356 218 S HA -0.130 4.348 4.470 0.012 0.000 0.223 218 S C 2.196 176.809 174.600 0.023 0.000 1.032 218 S CA 1.857 60.072 58.200 0.024 0.000 1.005 218 S CB -0.469 62.732 63.200 0.001 0.000 0.867 218 S HN 0.773 nan 8.310 nan 0.000 0.449 219 S N 1.485 117.186 115.700 0.002 0.000 2.399 219 S HA 0.061 4.538 4.470 0.012 0.000 0.231 219 S C 1.769 176.359 174.600 -0.016 0.000 1.022 219 S CA 0.775 58.969 58.200 -0.011 0.000 0.983 219 S CB -0.335 62.850 63.200 -0.024 0.000 0.803 219 S HN 0.322 nan 8.310 nan 0.000 0.480 220 L N 0.308 121.538 121.223 0.011 0.000 2.023 220 L HA -0.014 4.333 4.340 0.012 0.000 0.205 220 L C 2.277 179.152 176.870 0.009 0.000 1.073 220 L CA 0.915 55.764 54.840 0.015 0.000 0.745 220 L CB -0.382 41.759 42.059 0.138 0.000 0.900 220 L HN 0.252 nan 8.230 nan 0.000 0.435 221 I N -0.335 120.277 120.570 0.069 0.000 2.454 221 I HA -0.295 3.883 4.170 0.012 0.000 0.254 221 I C 2.440 178.477 176.117 -0.134 0.000 1.156 221 I CA 1.444 62.633 61.300 -0.185 0.000 1.433 221 I CB -0.156 37.698 38.000 -0.245 0.000 1.082 221 I HN 0.274 nan 8.210 nan 0.000 0.432 222 Q N -0.104 119.673 119.800 -0.037 0.000 2.291 222 Q HA -0.125 4.222 4.340 0.012 0.000 0.205 222 Q C 0.393 176.394 176.000 0.002 0.000 0.970 222 Q CA 0.429 56.233 55.803 0.002 0.000 0.876 222 Q CB 0.004 28.745 28.738 0.006 0.000 0.935 222 Q HN 0.477 nan 8.270 nan 0.000 0.455 223 Q N 0.648 120.429 119.800 -0.033 0.000 2.330 223 Q HA -0.096 4.251 4.340 0.012 0.000 0.279 223 Q C 0.665 176.665 176.000 0.000 0.000 1.024 223 Q CA 0.367 56.149 55.803 -0.035 0.000 0.900 223 Q CB 1.006 29.690 28.738 -0.092 0.000 1.221 223 Q HN 0.175 nan 8.270 nan 0.000 0.396 224 E N 2.318 122.530 120.200 0.020 0.000 2.130 224 E HA -0.197 4.161 4.350 0.012 0.000 0.196 224 E C 0.135 176.779 176.600 0.072 0.000 0.998 224 E CA 1.707 58.136 56.400 0.049 0.000 0.806 224 E CB 0.293 30.014 29.700 0.036 0.000 0.738 224 E HN 0.535 nan 8.360 nan 0.000 0.459 225 D N -0.763 119.675 120.400 0.064 0.000 2.395 225 D HA 0.113 4.760 4.640 0.012 0.000 0.213 225 D C -0.140 176.274 176.300 0.190 0.000 1.110 225 D CA -0.026 54.049 54.000 0.126 0.000 0.835 225 D CB 0.608 41.493 40.800 0.143 0.000 0.965 225 D HN 0.233 nan 8.370 nan 0.000 0.505 226 I N 1.815 122.402 120.570 0.029 0.000 2.307 226 I HA 0.096 4.273 4.170 0.012 0.000 0.289 226 I C 0.359 176.462 176.117 -0.023 0.000 1.021 226 I CA -0.272 60.996 61.300 -0.052 0.000 1.224 226 I CB 1.308 39.124 38.000 -0.307 0.000 1.376 226 I HN -0.318 nan 8.210 nan 0.000 0.470 227 D N 5.519 125.956 120.400 0.061 0.000 2.368 227 D HA 0.325 4.972 4.640 0.012 0.000 0.218 227 D C 0.765 176.991 176.300 -0.122 0.000 1.112 227 D CA 0.313 54.389 54.000 0.125 0.000 0.834 227 D CB 1.202 42.150 40.800 0.246 0.000 0.953 227 D HN 0.829 nan 8.370 nan 0.000 0.505 228 G N 0.160 108.674 108.800 -0.478 0.000 2.320 228 G HA2 0.229 4.196 3.960 0.012 0.000 0.274 228 G HA3 0.229 4.196 3.960 0.012 0.000 0.274 228 G C -1.748 172.676 174.900 -0.793 0.000 1.324 228 G CA -1.076 43.538 45.100 -0.811 0.000 0.957 228 G HN 0.046 nan 8.290 nan 0.000 0.481 229 F N -1.067 118.968 119.950 0.141 0.000 2.601 229 F HA 0.721 5.254 4.527 0.011 0.000 0.309 229 F C -0.424 175.474 175.800 0.163 0.000 1.089 229 F CA -1.039 57.048 58.000 0.146 0.000 0.940 229 F CB 2.112 41.193 39.000 0.134 0.000 1.273 229 F HN 0.471 nan 8.300 nan 0.000 0.450 230 L N 3.363 124.751 121.223 0.275 0.000 2.255 230 L HA 0.658 5.005 4.340 0.012 0.000 0.289 230 L C -0.926 176.050 176.870 0.176 0.000 1.046 230 L CA -0.507 54.448 54.840 0.192 0.000 0.816 230 L CB 0.801 42.893 42.059 0.055 0.000 1.197 230 L HN 0.456 nan 8.230 nan 0.000 0.427 231 V N 6.167 126.218 119.914 0.228 0.000 2.394 231 V HA 0.600 4.727 4.120 0.012 0.000 0.282 231 V C 0.893 177.060 176.094 0.121 0.000 1.031 231 V CA 0.099 62.514 62.300 0.192 0.000 0.881 231 V CB 0.647 32.680 31.823 0.349 0.000 0.982 231 V HN 0.882 nan 8.190 nan 0.000 0.451 232 G N 2.559 111.417 108.800 0.098 0.000 2.722 232 G HA2 -0.033 3.934 3.960 0.012 0.000 0.201 232 G HA3 -0.033 3.934 3.960 0.012 0.000 0.201 232 G C 1.138 176.096 174.900 0.096 0.000 1.926 232 G CA 0.286 45.444 45.100 0.097 0.000 0.872 232 G HN 0.570 nan 8.290 nan 0.000 0.581 233 N N 0.986 119.733 118.700 0.079 0.000 2.094 233 N HA -0.147 4.600 4.740 0.012 0.000 0.191 233 N C 2.378 177.931 175.510 0.072 0.000 1.023 233 N CA 1.399 54.488 53.050 0.065 0.000 0.857 233 N CB -0.217 38.302 38.487 0.053 0.000 1.013 233 N HN 0.265 nan 8.380 nan 0.000 0.426 234 A N 0.280 123.157 122.820 0.094 0.000 2.121 234 A HA -0.083 4.244 4.320 0.012 0.000 0.218 234 A C 2.195 179.902 177.584 0.206 0.000 1.154 234 A CA 1.612 53.730 52.037 0.135 0.000 0.679 234 A CB -0.461 18.617 19.000 0.131 0.000 0.795 234 A HN 0.495 nan 8.150 nan 0.000 0.458 235 S N -1.195 114.572 115.700 0.112 0.000 2.562 235 S HA 0.083 4.561 4.470 0.012 0.000 0.221 235 S C 1.195 175.884 174.600 0.148 0.000 0.975 235 S CA 0.458 58.573 58.200 -0.143 0.000 0.918 235 S CB -0.191 62.748 63.200 -0.436 0.000 0.772 235 S HN 0.184 nan 8.310 nan 0.000 0.531 236 L N 1.010 122.274 121.223 0.068 0.000 2.591 236 L HA 0.440 4.787 4.340 0.012 0.000 0.228 236 L C 0.443 177.282 176.870 -0.052 0.000 1.133 236 L CA 0.751 55.519 54.840 -0.121 0.000 0.880 236 L CB -0.892 41.079 42.059 -0.146 0.000 1.033 236 L HN 0.314 nan 8.230 nan 0.000 0.450 237 K N -0.636 119.832 120.400 0.113 0.000 2.208 237 K HA 0.260 4.587 4.320 0.012 0.000 0.247 237 K C 0.810 177.584 176.600 0.289 0.000 0.953 237 K CA -0.563 55.804 56.287 0.133 0.000 0.837 237 K CB 1.485 34.057 32.500 0.119 0.000 1.131 237 K HN -0.091 nan 8.250 nan 0.000 0.431 238 E N 0.444 120.773 120.200 0.215 0.000 2.204 238 E HA -0.173 4.185 4.350 0.012 0.000 0.195 238 E C 1.405 178.177 176.600 0.288 0.000 0.990 238 E CA 1.449 58.024 56.400 0.292 0.000 0.821 238 E CB 0.002 29.796 29.700 0.156 0.000 0.750 238 E HN 0.620 nan 8.360 nan 0.000 0.477 239 S N 0.536 116.358 115.700 0.204 0.000 2.595 239 S HA -0.122 4.355 4.470 0.012 0.000 0.235 239 S C 1.619 176.306 174.600 0.144 0.000 0.974 239 S CA 0.038 58.321 58.200 0.139 0.000 0.942 239 S CB -0.467 62.788 63.200 0.090 0.000 0.766 239 S HN 0.286 nan 8.310 nan 0.000 0.536 240 F N 3.440 123.436 119.950 0.077 0.000 2.307 240 F HA -0.114 4.421 4.527 0.012 0.000 0.301 240 F C 2.073 177.792 175.800 -0.135 0.000 1.076 240 F CA 1.175 59.160 58.000 -0.025 0.000 1.383 240 F CB -0.463 38.537 39.000 -0.000 0.000 1.055 240 F HN 0.221 nan 8.300 nan 0.000 0.526 241 V N -2.264 117.571 119.914 -0.132 0.000 2.490 241 V HA -0.237 3.891 4.120 0.012 0.000 0.250 241 V C 1.939 177.912 176.094 -0.202 0.000 1.061 241 V CA 2.231 64.415 62.300 -0.192 0.000 1.064 241 V CB -0.917 30.916 31.823 0.017 0.000 0.670 241 V HN 0.181 nan 8.190 nan 0.000 0.461 242 D N 0.560 120.881 120.400 -0.132 0.000 2.224 242 D HA 0.021 4.668 4.640 0.012 0.000 0.205 242 D C 2.115 178.312 176.300 -0.172 0.000 0.965 242 D CA 1.534 55.467 54.000 -0.112 0.000 0.852 242 D CB -0.060 40.708 40.800 -0.054 0.000 0.947 242 D HN 0.530 nan 8.370 nan 0.000 0.494 243 I N 0.697 121.103 120.570 -0.275 0.000 2.252 243 I HA -0.195 3.982 4.170 0.012 0.000 0.245 243 I C 2.328 178.256 176.117 -0.316 0.000 1.102 243 I CA 0.641 61.747 61.300 -0.323 0.000 1.385 243 I CB -0.119 37.648 38.000 -0.389 0.000 1.064 243 I HN -0.079 nan 8.210 nan 0.000 0.414 244 I N 0.782 121.031 120.570 -0.536 0.000 2.208 244 I HA -0.311 3.866 4.170 0.012 0.000 0.245 244 I C 2.462 178.429 176.117 -0.250 0.000 1.097 244 I CA 1.536 62.566 61.300 -0.450 0.000 1.363 244 I CB -0.491 37.160 38.000 -0.582 0.000 1.051 244 I HN 0.150 nan 8.210 nan 0.000 0.413 245 K N 0.778 121.063 120.400 -0.192 0.000 2.103 245 K HA -0.182 4.145 4.320 0.012 0.000 0.207 245 K C 2.304 178.872 176.600 -0.054 0.000 1.048 245 K CA 1.863 58.091 56.287 -0.098 0.000 0.930 245 K CB -0.270 32.189 32.500 -0.068 0.000 0.716 245 K HN 0.447 nan 8.250 nan 0.000 0.444 246 S N 0.574 116.245 115.700 -0.049 0.000 2.419 246 S HA -0.092 4.385 4.470 0.012 0.000 0.233 246 S C 1.879 176.487 174.600 0.013 0.000 1.016 246 S CA 1.010 59.210 58.200 0.000 0.000 0.974 246 S CB -0.059 63.155 63.200 0.023 0.000 0.786 246 S HN 0.272 nan 8.310 nan 0.000 0.492 247 A N 0.483 123.297 122.820 -0.011 0.000 2.345 247 A HA 0.556 4.883 4.320 0.012 0.000 0.225 247 A C 0.837 178.475 177.584 0.091 0.000 1.243 247 A CA -0.393 51.631 52.037 -0.021 0.000 0.875 247 A CB -0.341 18.590 19.000 -0.115 0.000 0.929 247 A HN 0.570 nan 8.150 nan 0.000 0.502 248 M N 0.000 119.622 119.600 0.037 0.000 2.572 248 M HA 0.000 4.487 4.480 0.012 0.000 0.227 248 M CA 0.000 55.325 55.300 0.042 0.000 0.988 248 M CB 0.000 32.605 32.600 0.008 0.000 1.302 248 M HN 0.000 nan 8.290 nan 0.000 0.411