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 3a83_1_A DATA FIRST_RESID 19 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNS GYHFcGGSLI NSQWVVSAAH cYKSGIQVRL DATA SEQUENCE GEDNINVVEG NEQFISASKS IVHPSYNSNT LNNDIMLIKL KSAASLNSRV DATA SEQUENCE ASISLPTScA SAGTQcLISG WGNTKSSGTS YPDVLKcLKA PILSDSScKS DATA SEQUENCE AYPGQITSNM FcAGYLEGGK DScQGDSGGP VVcSGKLQGI VSWGSGcAQK DATA SEQUENCE NKPGVYTKVc NYVSWIKQTI ASN 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 19 I HA 0.000 nan 4.170 nan 0.000 0.288 19 I C 0.000 176.101 176.117 -0.026 0.000 1.063 19 I CA 0.000 61.288 61.300 -0.019 0.000 1.566 19 I CB 0.000 37.959 38.000 -0.069 0.000 1.214 20 V N 4.000 123.913 119.914 -0.001 0.000 2.427 20 V HA 0.709 4.880 4.120 0.086 0.000 0.286 20 V C 1.121 177.219 176.094 0.007 0.000 1.034 20 V CA 0.494 62.791 62.300 -0.005 0.000 0.893 20 V CB 1.313 33.138 31.823 0.004 0.000 0.982 20 V HN 1.150 nan 8.190 nan 0.000 0.452 21 G N 3.446 112.245 108.800 -0.002 0.000 2.147 21 G HA2 -0.142 3.870 3.960 0.086 0.000 0.244 21 G HA3 -0.142 3.870 3.960 0.086 0.000 0.244 21 G C 0.457 175.371 174.900 0.024 0.000 1.005 21 G CA 0.285 45.383 45.100 -0.002 0.000 0.713 21 G HN 1.293 nan 8.290 nan 0.000 0.515 22 G N -0.671 108.147 108.800 0.031 0.000 2.782 22 G HA2 0.886 4.897 3.960 0.086 0.000 0.201 22 G HA3 0.886 4.897 3.960 0.086 0.000 0.201 22 G C -0.337 174.646 174.900 0.138 0.000 1.374 22 G CA -0.374 44.769 45.100 0.072 0.000 1.039 22 G HN 1.384 nan 8.290 nan 0.000 0.576 23 Y N -3.174 117.105 120.300 -0.035 0.000 2.597 23 Y HA 0.657 5.261 4.550 0.089 0.000 0.340 23 Y C -0.282 175.589 175.900 -0.048 0.000 1.097 23 Y CA -1.290 56.788 58.100 -0.035 0.000 1.037 23 Y CB 0.730 39.173 38.460 -0.029 0.000 1.305 23 Y HN 0.403 nan 8.280 nan 0.000 0.463 24 T N 1.888 116.470 114.554 0.046 0.000 2.784 24 T HA 0.047 4.448 4.350 0.086 0.000 0.291 24 T C 0.844 175.526 174.700 -0.029 0.000 0.942 24 T CA -0.122 61.956 62.100 -0.038 0.000 1.161 24 T CB 0.158 69.040 68.868 0.023 0.000 0.885 24 T HN 0.910 nan 8.240 nan 0.000 0.534 25 c N 2.844 121.322 118.600 -0.204 0.000 2.413 25 c HA 0.293 4.915 4.570 0.086 0.000 0.276 25 c C 1.708 175.798 174.090 -0.001 0.000 1.248 25 c CA 0.527 56.760 56.329 -0.160 0.000 1.742 25 c CB -1.638 40.723 42.510 -0.248 0.000 2.017 25 c HN 1.246 nan 8.230 nan 0.000 0.481 26 G N -0.689 108.099 108.800 -0.019 0.000 2.906 26 G HA2 0.398 4.409 3.960 0.086 0.000 0.686 26 G HA3 0.398 4.409 3.960 0.086 0.000 0.686 26 G C -0.438 174.454 174.900 -0.013 0.000 1.170 26 G CA -0.476 44.627 45.100 0.005 0.000 0.775 26 G HN 1.092 nan 8.290 nan 0.000 0.630 27 A N 1.676 124.499 122.820 0.006 0.000 2.561 27 A HA 0.493 4.864 4.320 0.086 0.000 0.251 27 A C 1.392 178.978 177.584 0.002 0.000 1.062 27 A CA 1.319 53.365 52.037 0.015 0.000 0.761 27 A CB -0.635 18.382 19.000 0.027 0.000 0.986 27 A HN 2.221 nan 8.150 nan 0.000 0.510 28 N N 0.355 119.053 118.700 -0.004 0.000 2.741 28 N HA -0.230 4.561 4.740 0.086 0.000 0.251 28 N C 0.757 176.242 175.510 -0.042 0.000 1.112 28 N CA 1.272 54.312 53.050 -0.017 0.000 0.750 28 N CB -1.712 36.778 38.487 0.004 0.000 1.119 28 N HN 0.970 nan 8.380 nan 0.000 0.561 29 T N -4.183 110.336 114.554 -0.058 0.000 3.113 29 T HA 0.190 4.591 4.350 0.086 0.000 0.256 29 T C 0.578 175.212 174.700 -0.110 0.000 1.131 29 T CA 0.493 62.561 62.100 -0.053 0.000 1.074 29 T CB 0.413 69.267 68.868 -0.023 0.000 0.944 29 T HN 0.065 nan 8.240 nan 0.000 0.516 30 V N 3.500 123.285 119.914 -0.214 0.000 2.320 30 V HA 0.308 4.479 4.120 0.086 0.000 0.257 30 V C -1.716 174.047 176.094 -0.552 0.000 0.996 30 V CA -1.608 60.411 62.300 -0.468 0.000 0.928 30 V CB 1.110 32.633 31.823 -0.501 0.000 1.169 30 V HN 0.188 nan 8.190 nan 0.000 0.475 31 P HA -0.108 nan 4.420 nan 0.000 0.230 31 P C 0.985 178.242 177.300 -0.073 0.000 1.158 31 P CA 0.989 64.009 63.100 -0.133 0.000 0.769 31 P CB 0.064 31.759 31.700 -0.008 0.000 0.807 32 Y N -1.301 119.024 120.300 0.043 0.000 2.482 32 Y HA 0.362 4.964 4.550 0.087 0.000 0.270 32 Y C 1.161 177.101 175.900 0.066 0.000 1.152 32 Y CA -1.049 57.083 58.100 0.053 0.000 1.292 32 Y CB -1.341 37.146 38.460 0.045 0.000 1.070 32 Y HN -0.157 nan 8.280 nan 0.000 0.528 33 Q N 2.874 122.550 119.800 -0.207 0.000 2.286 33 Q HA 0.373 4.764 4.340 0.086 0.000 0.267 33 Q C -0.434 175.660 176.000 0.155 0.000 1.028 33 Q CA -0.386 55.403 55.803 -0.023 0.000 0.901 33 Q CB 1.054 29.664 28.738 -0.213 0.000 1.183 33 Q HN 0.366 nan 8.270 nan 0.000 0.392 34 V N 1.356 121.403 119.914 0.222 0.000 2.815 34 V HA 0.814 4.985 4.120 0.086 0.000 0.314 34 V C -0.599 175.676 176.094 0.301 0.000 1.064 34 V CA -0.681 61.753 62.300 0.223 0.000 0.952 34 V CB 2.027 33.925 31.823 0.125 0.000 1.020 34 V HN 0.736 nan 8.190 nan 0.000 0.439 35 S N 3.761 119.542 115.700 0.135 0.000 2.437 35 S HA 0.680 5.201 4.470 0.086 0.000 0.305 35 S C -0.608 173.894 174.600 -0.163 0.000 1.109 35 S CA -0.760 57.446 58.200 0.010 0.000 1.099 35 S CB 0.482 63.473 63.200 -0.347 0.000 1.004 35 S HN 0.786 nan 8.310 nan 0.000 0.475 36 L N 5.224 126.224 121.223 -0.370 0.000 2.276 36 L HA 0.499 4.890 4.340 0.086 0.000 0.286 36 L C 0.463 176.922 176.870 -0.684 0.000 1.061 36 L CA -0.612 53.876 54.840 -0.588 0.000 0.807 36 L CB 0.754 42.267 42.059 -0.911 0.000 1.177 36 L HN 0.627 nan 8.230 nan 0.000 0.429 37 N N 1.667 120.179 118.700 -0.315 0.000 2.354 37 N HA 0.263 5.055 4.740 0.086 0.000 0.287 37 N C -0.592 174.839 175.510 -0.132 0.000 1.016 37 N CA -0.262 52.651 53.050 -0.228 0.000 0.871 37 N CB 2.138 40.432 38.487 -0.323 0.000 1.299 37 N HN 0.597 nan 8.380 nan 0.000 0.482 38 S N 1.429 116.942 115.700 -0.311 0.000 2.558 38 S HA 0.432 4.953 4.470 0.086 0.000 0.238 38 S C 0.888 175.092 174.600 -0.660 0.000 1.183 38 S CA 0.123 58.043 58.200 -0.467 0.000 1.185 38 S CB -0.077 62.779 63.200 -0.574 0.000 1.003 38 S HN 0.912 nan 8.310 nan 0.000 0.478 39 G N 0.679 109.209 108.800 -0.450 0.000 2.213 39 G HA2 -0.145 3.866 3.960 0.086 0.000 0.226 39 G HA3 -0.145 3.866 3.960 0.086 0.000 0.226 39 G C -0.221 174.630 174.900 -0.081 0.000 0.992 39 G CA 0.240 45.207 45.100 -0.222 0.000 0.632 39 G HN 1.419 nan 8.290 nan 0.000 0.511 40 Y N -2.440 117.835 120.300 -0.041 0.000 2.620 40 Y HA 0.672 5.275 4.550 0.088 0.000 0.331 40 Y C -0.352 175.554 175.900 0.010 0.000 1.173 40 Y CA -1.412 56.669 58.100 -0.032 0.000 1.076 40 Y CB 0.065 38.508 38.460 -0.028 0.000 1.336 40 Y HN 0.438 nan 8.280 nan 0.000 0.459 41 H N 2.585 121.662 119.070 0.012 0.000 2.964 41 H HA 0.247 4.850 4.556 0.077 0.000 0.328 41 H C -0.012 175.420 175.328 0.174 0.000 1.030 41 H CA 0.727 56.729 56.048 -0.076 0.000 1.445 41 H CB 0.505 30.156 29.762 -0.186 0.000 1.449 41 H HN 0.681 nan 8.280 nan 0.000 0.581 42 F N 1.022 120.627 119.950 -0.573 0.000 2.876 42 F HA 0.434 5.022 4.527 0.101 0.000 0.344 42 F C -0.556 175.015 175.800 -0.383 0.000 1.029 42 F CA -0.710 57.105 58.000 -0.308 0.000 1.154 42 F CB 0.041 39.012 39.000 -0.049 0.000 1.040 42 F HN 0.477 nan 8.300 nan 0.000 0.576 43 c N 0.666 118.572 118.600 -1.157 0.000 3.307 43 c HA 0.745 5.366 4.570 0.086 0.000 0.333 43 c C 0.633 174.519 174.090 -0.340 0.000 1.291 43 c CA -0.588 55.399 56.329 -0.570 0.000 1.273 43 c CB 1.138 43.351 42.510 -0.495 0.000 1.580 43 c HN 0.705 nan 8.230 nan 0.000 0.481 44 G N 0.090 108.904 108.800 0.024 0.000 2.535 44 G HA2 0.791 4.802 3.960 0.086 0.000 0.303 44 G HA3 0.791 4.802 3.960 0.086 0.000 0.303 44 G C -0.194 174.737 174.900 0.052 0.000 1.237 44 G CA 0.274 45.473 45.100 0.165 0.000 0.986 44 G HN 1.433 nan 8.290 nan 0.000 0.494 45 G N -1.843 107.024 108.800 0.111 0.000 2.559 45 G HA2 0.525 4.536 3.960 0.086 0.000 0.291 45 G HA3 0.525 4.536 3.960 0.086 0.000 0.291 45 G C -1.374 173.618 174.900 0.154 0.000 1.424 45 G CA -0.334 44.823 45.100 0.096 0.000 0.786 45 G HN 0.875 nan 8.290 nan 0.000 0.485 46 S N -0.461 115.333 115.700 0.157 0.000 2.594 46 S HA 0.492 5.013 4.470 0.086 0.000 0.296 46 S C -0.748 173.958 174.600 0.176 0.000 1.124 46 S CA -0.487 57.837 58.200 0.207 0.000 1.011 46 S CB 1.675 64.975 63.200 0.167 0.000 1.016 46 S HN 0.734 nan 8.310 nan 0.000 0.485 47 L N 4.922 126.266 121.223 0.202 0.000 2.361 47 L HA 0.419 4.810 4.340 0.086 0.000 0.278 47 L C 0.594 177.552 176.870 0.146 0.000 1.113 47 L CA 0.345 55.285 54.840 0.167 0.000 0.849 47 L CB 0.119 42.275 42.059 0.162 0.000 1.155 47 L HN 0.820 nan 8.230 nan 0.000 0.452 48 I N 0.844 121.497 120.570 0.138 0.000 4.181 48 I HA 0.444 4.665 4.170 0.086 0.000 0.331 48 I C -0.079 176.097 176.117 0.097 0.000 1.312 48 I CA -0.198 61.160 61.300 0.096 0.000 1.146 48 I CB 0.045 38.089 38.000 0.072 0.000 1.074 48 I HN 0.672 nan 8.210 nan 0.000 0.402 49 N N -0.037 118.748 118.700 0.142 0.000 3.308 49 N HA 0.106 4.897 4.740 0.086 0.000 0.276 49 N C 0.456 176.047 175.510 0.135 0.000 1.533 49 N CA -0.040 53.089 53.050 0.131 0.000 0.878 49 N CB 0.498 39.066 38.487 0.134 0.000 1.566 49 N HN -0.093 nan 8.380 nan 0.000 0.546 50 S N -1.412 114.353 115.700 0.108 0.000 2.469 50 S HA -0.163 4.359 4.470 0.086 0.000 0.238 50 S C 0.651 175.281 174.600 0.051 0.000 0.998 50 S CA 1.196 59.441 58.200 0.074 0.000 0.957 50 S CB -0.544 62.688 63.200 0.054 0.000 0.764 50 S HN 0.632 nan 8.310 nan 0.000 0.514 51 Q N -1.323 118.524 119.800 0.077 0.000 2.189 51 Q HA 0.293 4.684 4.340 0.086 0.000 0.223 51 Q C -1.142 174.693 176.000 -0.276 0.000 0.828 51 Q CA -0.210 55.536 55.803 -0.095 0.000 0.967 51 Q CB 0.590 29.243 28.738 -0.141 0.000 1.139 51 Q HN 0.621 nan 8.270 nan 0.000 0.497 52 W N 0.399 121.702 121.300 0.006 0.000 2.998 52 W HA 0.538 5.244 4.660 0.076 0.000 0.335 52 W C -0.936 175.592 176.519 0.016 0.000 1.110 52 W CA -0.630 56.715 57.345 0.001 0.000 1.230 52 W CB 1.551 30.999 29.460 -0.021 0.000 1.405 52 W HN -0.352 nan 8.180 nan 0.000 0.493 53 V N 3.369 123.444 119.914 0.268 0.000 2.604 53 V HA 0.539 4.710 4.120 0.086 0.000 0.305 53 V C -0.584 175.630 176.094 0.199 0.000 1.043 53 V CA -1.118 61.293 62.300 0.185 0.000 0.888 53 V CB 1.824 33.711 31.823 0.108 0.000 0.995 53 V HN 0.281 nan 8.190 nan 0.000 0.429 54 V N 3.537 123.545 119.914 0.157 0.000 2.427 54 V HA 0.705 4.877 4.120 0.086 0.000 0.286 54 V C 0.214 176.373 176.094 0.107 0.000 1.034 54 V CA 0.216 62.599 62.300 0.140 0.000 0.893 54 V CB 1.591 33.488 31.823 0.124 0.000 0.982 54 V HN 0.969 nan 8.190 nan 0.000 0.452 55 S N 2.912 118.664 115.700 0.087 0.000 2.903 55 S HA 0.874 5.396 4.470 0.086 0.000 0.314 55 S C -0.498 174.096 174.600 -0.011 0.000 1.177 55 S CA 0.045 58.265 58.200 0.033 0.000 0.859 55 S CB 1.734 64.937 63.200 0.006 0.000 1.265 55 S HN 1.080 nan 8.310 nan 0.000 0.584 56 A N 0.650 123.416 122.820 -0.091 0.000 2.327 56 A HA 0.717 5.088 4.320 0.086 0.000 0.283 56 A C 1.212 178.652 177.584 -0.239 0.000 1.127 56 A CA 0.187 52.121 52.037 -0.172 0.000 0.810 56 A CB 0.273 19.101 19.000 -0.286 0.000 1.066 56 A HN 1.311 nan 8.150 nan 0.000 0.492 57 A N 1.219 123.834 122.820 -0.342 0.000 1.978 57 A HA -0.182 4.190 4.320 0.086 0.000 0.220 57 A C 1.771 179.102 177.584 -0.421 0.000 1.170 57 A CA 1.830 53.535 52.037 -0.552 0.000 0.636 57 A CB -1.026 17.186 19.000 -1.312 0.000 0.810 57 A HN 1.104 nan 8.150 nan 0.000 0.448 58 H N -2.000 116.914 119.070 -0.260 0.000 2.561 58 H HA -0.033 4.576 4.556 0.089 0.000 0.278 58 H C 1.347 176.739 175.328 0.106 0.000 1.014 58 H CA 1.264 57.337 56.048 0.041 0.000 1.211 58 H CB -0.615 29.235 29.762 0.147 0.000 1.365 58 H HN 0.415 nan 8.280 nan 0.000 0.594 59 c N 0.968 119.435 118.600 -0.221 0.000 2.626 59 c HA 0.054 4.675 4.570 0.086 0.000 0.266 59 c C 0.896 175.073 174.090 0.145 0.000 1.317 59 c CA -0.675 55.660 56.329 0.009 0.000 1.716 59 c CB -2.110 40.365 42.510 -0.058 0.000 1.819 59 c HN 0.582 nan 8.230 nan 0.000 0.578 60 Y N 4.238 124.544 120.300 0.009 0.000 2.717 60 Y HA 0.300 4.901 4.550 0.085 0.000 0.330 60 Y C 0.450 176.350 175.900 -0.001 0.000 1.217 60 Y CA 0.507 58.620 58.100 0.022 0.000 1.506 60 Y CB -0.010 38.453 38.460 0.006 0.000 1.268 60 Y HN 0.512 nan 8.280 nan 0.000 0.561 61 K N 2.542 122.267 120.400 -1.124 0.000 2.615 61 K HA 0.609 4.980 4.320 0.086 0.000 0.291 61 K C -1.331 174.743 176.600 -0.878 0.000 1.017 61 K CA -0.707 54.894 56.287 -1.142 0.000 0.882 61 K CB 0.692 32.785 32.500 -0.679 0.000 1.522 61 K HN 0.565 nan 8.250 nan 0.000 0.412 62 S N -0.712 114.666 115.700 -0.537 0.000 2.652 62 S HA 0.600 5.121 4.470 0.086 0.000 0.270 62 S C 0.861 175.337 174.600 -0.205 0.000 1.243 62 S CA 0.013 58.063 58.200 -0.251 0.000 0.999 62 S CB 0.793 63.927 63.200 -0.110 0.000 0.973 62 S HN 1.687 nan 8.310 nan 0.000 0.544 63 G N 0.434 109.158 108.800 -0.126 0.000 2.225 63 G HA2 -0.203 3.808 3.960 0.086 0.000 0.264 63 G HA3 -0.203 3.808 3.960 0.086 0.000 0.264 63 G C -0.204 174.628 174.900 -0.114 0.000 1.060 63 G CA 0.012 45.044 45.100 -0.114 0.000 0.833 63 G HN 0.785 nan 8.290 nan 0.000 0.498 64 I N 0.168 120.692 120.570 -0.077 0.000 2.395 64 I HA 0.284 4.505 4.170 0.086 0.000 0.289 64 I C 0.696 176.780 176.117 -0.055 0.000 1.023 64 I CA -0.192 61.095 61.300 -0.023 0.000 1.350 64 I CB 1.497 39.517 38.000 0.033 0.000 1.409 64 I HN 0.282 nan 8.210 nan 0.000 0.507 65 Q N 5.751 125.501 119.800 -0.083 0.000 2.307 65 Q HA 0.433 4.824 4.340 0.086 0.000 0.262 65 Q C -1.414 174.511 176.000 -0.125 0.000 0.961 65 Q CA -0.718 55.020 55.803 -0.109 0.000 0.882 65 Q CB 2.021 30.661 28.738 -0.162 0.000 1.264 65 Q HN 0.478 nan 8.270 nan 0.000 0.446 66 V N 5.094 124.961 119.914 -0.079 0.000 2.461 66 V HA 0.355 4.526 4.120 0.086 0.000 0.275 66 V C -0.059 176.022 176.094 -0.022 0.000 1.047 66 V CA -0.225 62.039 62.300 -0.059 0.000 0.955 66 V CB 1.107 32.915 31.823 -0.024 0.000 0.988 66 V HN 0.716 nan 8.190 nan 0.000 0.471 67 R N 5.747 126.223 120.500 -0.040 0.000 2.288 67 R HA 0.601 4.993 4.340 0.086 0.000 0.326 67 R C -1.034 175.338 176.300 0.120 0.000 0.959 67 R CA -0.488 55.648 56.100 0.061 0.000 0.834 67 R CB 1.228 31.435 30.300 -0.156 0.000 1.157 67 R HN 0.587 nan 8.270 nan 0.000 0.470 68 L N 0.526 121.852 121.223 0.172 0.000 2.358 68 L HA 0.509 4.901 4.340 0.086 0.000 0.268 68 L C 1.279 178.224 176.870 0.125 0.000 1.032 68 L CA -0.577 54.342 54.840 0.130 0.000 0.805 68 L CB 1.427 43.543 42.059 0.095 0.000 1.253 68 L HN 0.906 nan 8.230 nan 0.000 0.452 69 G N 0.270 109.133 108.800 0.105 0.000 2.179 69 G HA2 -0.205 3.807 3.960 0.086 0.000 0.257 69 G HA3 -0.205 3.807 3.960 0.086 0.000 0.257 69 G C 0.141 175.108 174.900 0.111 0.000 1.010 69 G CA -0.149 44.999 45.100 0.080 0.000 0.736 69 G HN 0.590 nan 8.290 nan 0.000 0.513 70 E N -0.288 120.020 120.200 0.180 0.000 2.313 70 E HA 0.389 4.791 4.350 0.086 0.000 0.276 70 E C 0.744 177.539 176.600 0.326 0.000 1.031 70 E CA -0.061 56.467 56.400 0.213 0.000 0.857 70 E CB 1.674 31.439 29.700 0.108 0.000 1.040 70 E HN 0.347 nan 8.360 nan 0.000 0.408 71 D N 1.206 121.758 120.400 0.253 0.000 3.061 71 D HA -0.063 4.628 4.640 0.086 0.000 0.243 71 D C 0.022 176.530 176.300 0.347 0.000 1.572 71 D CA -0.088 54.087 54.000 0.291 0.000 1.269 71 D CB 0.231 41.116 40.800 0.141 0.000 1.023 71 D HN 0.230 nan 8.370 nan 0.000 0.280 72 N N 1.163 119.972 118.700 0.182 0.000 2.416 72 N HA 0.036 4.827 4.740 0.086 0.000 0.265 72 N C 1.148 176.671 175.510 0.023 0.000 1.195 72 N CA -0.001 53.126 53.050 0.127 0.000 0.943 72 N CB 0.484 39.019 38.487 0.081 0.000 1.115 72 N HN 0.427 nan 8.380 nan 0.000 0.481 73 I N 0.608 121.103 120.570 -0.125 0.000 3.176 73 I HA 0.012 4.234 4.170 0.086 0.000 0.275 73 I C 0.452 176.483 176.117 -0.144 0.000 1.298 73 I CA 0.773 61.892 61.300 -0.302 0.000 1.445 73 I CB -0.188 37.382 38.000 -0.716 0.000 1.075 73 I HN 0.327 nan 8.210 nan 0.000 0.482 74 N N 0.002 118.667 118.700 -0.059 0.000 2.205 74 N HA 0.272 5.063 4.740 0.086 0.000 0.201 74 N C -0.741 174.776 175.510 0.012 0.000 1.128 74 N CA -0.130 52.908 53.050 -0.020 0.000 0.867 74 N CB 1.296 39.781 38.487 -0.005 0.000 0.996 74 N HN 0.096 nan 8.380 nan 0.000 0.503 75 V N 1.351 121.280 119.914 0.024 0.000 2.686 75 V HA 0.265 4.436 4.120 0.086 0.000 0.306 75 V C -0.244 175.879 176.094 0.047 0.000 1.065 75 V CA -0.915 61.406 62.300 0.035 0.000 0.894 75 V CB 2.259 34.101 31.823 0.032 0.000 1.004 75 V HN -0.259 nan 8.190 nan 0.000 0.424 76 V N 4.432 124.373 119.914 0.045 0.000 2.415 76 V HA 0.195 4.367 4.120 0.086 0.000 0.267 76 V C 0.966 177.063 176.094 0.006 0.000 1.042 76 V CA 0.301 62.617 62.300 0.028 0.000 1.000 76 V CB 0.542 32.369 31.823 0.007 0.000 1.015 76 V HN 1.033 nan 8.190 nan 0.000 0.478 77 E N 3.397 123.600 120.200 0.004 0.000 2.447 77 E HA 0.297 4.699 4.350 0.086 0.000 0.204 77 E C 1.574 178.167 176.600 -0.011 0.000 0.977 77 E CA 0.642 57.044 56.400 0.005 0.000 0.950 77 E CB 0.884 30.598 29.700 0.023 0.000 0.975 77 E HN 0.996 nan 8.360 nan 0.000 0.496 78 G N 1.259 110.038 108.800 -0.034 0.000 2.260 78 G HA2 -0.155 3.857 3.960 0.086 0.000 0.179 78 G HA3 -0.155 3.857 3.960 0.086 0.000 0.179 78 G C 0.590 175.459 174.900 -0.052 0.000 1.002 78 G CA -0.246 44.827 45.100 -0.046 0.000 0.677 78 G HN 0.089 nan 8.290 nan 0.000 0.486 79 N N 0.727 119.402 118.700 -0.043 0.000 2.177 79 N HA 0.187 4.978 4.740 0.086 0.000 0.218 79 N C 0.007 175.488 175.510 -0.050 0.000 1.182 79 N CA 0.110 53.139 53.050 -0.035 0.000 0.882 79 N CB 0.817 39.300 38.487 -0.006 0.000 1.052 79 N HN 0.506 nan 8.380 nan 0.000 0.519 80 E N 1.184 121.322 120.200 -0.103 0.000 2.398 80 E HA 0.133 4.535 4.350 0.086 0.000 0.263 80 E C -0.160 176.312 176.600 -0.213 0.000 1.046 80 E CA 0.470 56.779 56.400 -0.152 0.000 0.908 80 E CB 0.731 30.221 29.700 -0.349 0.000 0.963 80 E HN 0.075 nan 8.360 nan 0.000 0.431 81 Q N 1.983 121.724 119.800 -0.098 0.000 2.310 81 Q HA 0.374 4.766 4.340 0.086 0.000 0.270 81 Q C -1.018 175.060 176.000 0.131 0.000 1.025 81 Q CA -0.256 55.502 55.803 -0.074 0.000 0.772 81 Q CB 1.492 30.225 28.738 -0.009 0.000 1.253 81 Q HN 0.490 nan 8.270 nan 0.000 0.450 82 F N 3.859 123.790 119.950 -0.031 0.000 2.404 82 F HA 0.560 5.121 4.527 0.058 0.000 0.354 82 F C 0.133 175.908 175.800 -0.040 0.000 1.122 82 F CA -0.938 57.037 58.000 -0.041 0.000 1.080 82 F CB 1.002 39.975 39.000 -0.045 0.000 1.131 82 F HN 0.278 nan 8.300 nan 0.000 0.471 83 I N 2.358 123.010 120.570 0.137 0.000 2.534 83 I HA 0.178 4.399 4.170 0.086 0.000 0.288 83 I C -0.371 175.747 176.117 0.001 0.000 1.077 83 I CA -0.571 60.756 61.300 0.046 0.000 1.051 83 I CB 2.126 40.135 38.000 0.015 0.000 1.234 83 I HN 0.428 nan 8.210 nan 0.000 0.425 84 S N 3.750 119.441 115.700 -0.015 0.000 2.572 84 S HA 0.411 4.933 4.470 0.086 0.000 0.279 84 S C 0.399 174.964 174.600 -0.059 0.000 1.341 84 S CA -0.614 57.563 58.200 -0.040 0.000 1.043 84 S CB 1.097 64.275 63.200 -0.037 0.000 0.887 84 S HN 0.687 nan 8.310 nan 0.000 0.516 85 A N 2.049 124.831 122.820 -0.063 0.000 2.401 85 A HA 0.396 4.767 4.320 0.086 0.000 0.259 85 A C 1.245 178.781 177.584 -0.080 0.000 1.103 85 A CA -0.224 51.765 52.037 -0.080 0.000 0.789 85 A CB 0.139 19.107 19.000 -0.054 0.000 1.035 85 A HN 0.911 nan 8.150 nan 0.000 0.491 86 S N 1.139 116.769 115.700 -0.115 0.000 2.470 86 S HA 0.189 4.710 4.470 0.086 0.000 0.222 86 S C 0.458 175.017 174.600 -0.069 0.000 1.024 86 S CA 0.617 58.761 58.200 -0.094 0.000 0.931 86 S CB -0.296 62.833 63.200 -0.119 0.000 0.791 86 S HN 0.988 nan 8.310 nan 0.000 0.513 87 K N -0.173 120.176 120.400 -0.086 0.000 2.568 87 K HA 0.650 5.022 4.320 0.086 0.000 0.273 87 K C -1.712 174.904 176.600 0.027 0.000 0.951 87 K CA -0.610 55.669 56.287 -0.013 0.000 0.854 87 K CB 1.524 34.027 32.500 0.005 0.000 1.424 87 K HN -0.071 nan 8.250 nan 0.000 0.427 88 S N 1.740 117.510 115.700 0.118 0.000 2.513 88 S HA 0.611 5.132 4.470 0.086 0.000 0.299 88 S C -0.796 173.924 174.600 0.200 0.000 1.087 88 S CA -0.822 57.491 58.200 0.187 0.000 1.012 88 S CB 0.713 64.075 63.200 0.270 0.000 1.044 88 S HN 0.513 nan 8.310 nan 0.000 0.485 89 I N 2.597 123.311 120.570 0.240 0.000 2.448 89 I HA 0.298 4.519 4.170 0.086 0.000 0.281 89 I C -0.626 175.660 176.117 0.281 0.000 1.027 89 I CA -0.733 60.712 61.300 0.242 0.000 1.111 89 I CB 1.533 39.694 38.000 0.269 0.000 1.236 89 I HN 0.251 nan 8.210 nan 0.000 0.452 90 V N 5.206 125.210 119.914 0.149 0.000 2.686 90 V HA 0.036 4.207 4.120 0.086 0.000 0.295 90 V C 0.819 176.988 176.094 0.125 0.000 1.055 90 V CA -0.264 62.089 62.300 0.088 0.000 1.050 90 V CB 0.755 32.547 31.823 -0.051 0.000 0.984 90 V HN 0.613 nan 8.190 nan 0.000 0.482 91 H N 7.877 126.880 119.070 -0.111 0.000 3.064 91 H HA -0.003 4.603 4.556 0.084 0.000 0.329 91 H C -1.383 173.838 175.328 -0.178 0.000 1.020 91 H CA -0.799 54.984 56.048 -0.442 0.000 1.402 91 H CB 1.478 30.854 29.762 -0.644 0.000 1.379 91 H HN 0.426 nan 8.280 nan 0.000 0.594 92 P HA -0.101 nan 4.420 nan 0.000 0.218 92 P C 0.662 177.965 177.300 0.005 0.000 1.146 92 P CA 1.043 64.036 63.100 -0.178 0.000 0.813 92 P CB 0.389 31.948 31.700 -0.235 0.000 0.778 93 S N -2.155 113.677 115.700 0.219 0.000 2.593 93 S HA 0.095 4.617 4.470 0.086 0.000 0.236 93 S C 0.186 174.886 174.600 0.166 0.000 0.991 93 S CA -0.605 57.713 58.200 0.197 0.000 0.963 93 S CB -0.732 62.591 63.200 0.205 0.000 0.865 93 S HN 0.092 nan 8.310 nan 0.000 0.488 94 Y N 4.069 124.404 120.300 0.059 0.000 2.632 94 Y HA 0.198 4.802 4.550 0.090 0.000 0.329 94 Y C 0.158 176.047 175.900 -0.018 0.000 1.174 94 Y CA -0.440 57.654 58.100 -0.010 0.000 1.469 94 Y CB 0.140 38.594 38.460 -0.009 0.000 1.242 94 Y HN 0.073 nan 8.280 nan 0.000 0.540 95 N N 3.841 122.195 118.700 -0.577 0.000 2.476 95 N HA 0.068 4.859 4.740 0.086 0.000 0.257 95 N C 0.271 175.235 175.510 -0.910 0.000 0.970 95 N CA 0.298 52.988 53.050 -0.600 0.000 0.938 95 N CB 1.358 39.673 38.487 -0.287 0.000 1.144 95 N HN 0.781 nan 8.380 nan 0.000 0.500 96 S N 2.817 117.973 115.700 -0.908 0.000 2.481 96 S HA -0.051 4.471 4.470 0.086 0.000 0.231 96 S C 1.119 175.539 174.600 -0.299 0.000 0.996 96 S CA 0.649 58.492 58.200 -0.596 0.000 0.942 96 S CB -0.188 62.863 63.200 -0.248 0.000 0.768 96 S HN 0.646 nan 8.310 nan 0.000 0.520 97 N N 1.477 120.007 118.700 -0.283 0.000 2.207 97 N HA -0.041 4.751 4.740 0.086 0.000 0.182 97 N C 1.799 177.147 175.510 -0.271 0.000 1.020 97 N CA 1.566 54.482 53.050 -0.224 0.000 0.858 97 N CB -0.205 38.177 38.487 -0.175 0.000 0.991 97 N HN 0.710 nan 8.380 nan 0.000 0.427 98 T N -1.511 112.875 114.554 -0.280 0.000 3.037 98 T HA 0.242 4.644 4.350 0.086 0.000 0.251 98 T C 0.938 175.426 174.700 -0.354 0.000 1.079 98 T CA -0.102 61.819 62.100 -0.299 0.000 1.067 98 T CB -0.042 68.708 68.868 -0.196 0.000 0.948 98 T HN 0.168 nan 8.240 nan 0.000 0.496 99 L N -0.133 120.921 121.223 -0.282 0.000 4.496 99 L HA -0.175 4.217 4.340 0.086 0.000 0.419 99 L C 0.160 177.057 176.870 0.044 0.000 1.139 99 L CA 0.155 54.938 54.840 -0.094 0.000 0.975 99 L CB -2.514 39.419 42.059 -0.209 0.000 2.099 99 L HN 0.365 nan 8.230 nan 0.000 0.818 100 N N 2.186 120.869 118.700 -0.028 0.000 2.492 100 N HA 0.100 4.891 4.740 0.086 0.000 0.262 100 N C 0.727 176.288 175.510 0.086 0.000 1.202 100 N CA 0.707 53.779 53.050 0.037 0.000 0.926 100 N CB 0.264 38.746 38.487 -0.008 0.000 1.078 100 N HN 0.252 nan 8.380 nan 0.000 0.454 101 N N 0.998 119.743 118.700 0.075 0.000 2.756 101 N HA -0.222 4.570 4.740 0.086 0.000 0.248 101 N C -1.294 174.177 175.510 -0.064 0.000 1.062 101 N CA 0.422 53.415 53.050 -0.096 0.000 0.696 101 N CB -1.104 37.238 38.487 -0.241 0.000 0.946 101 N HN 0.645 nan 8.380 nan 0.000 0.548 102 D N 1.341 121.750 120.400 0.015 0.000 2.551 102 D HA 0.424 5.116 4.640 0.086 0.000 0.223 102 D C 0.007 176.195 176.300 -0.187 0.000 1.144 102 D CA 0.096 54.093 54.000 -0.004 0.000 1.025 102 D CB -0.219 40.701 40.800 0.201 0.000 1.085 102 D HN 0.504 nan 8.370 nan 0.000 0.506 103 I N 1.995 122.381 120.570 -0.307 0.000 2.775 103 I HA 0.413 4.635 4.170 0.086 0.000 0.295 103 I C -1.841 174.229 176.117 -0.077 0.000 1.287 103 I CA -0.838 60.325 61.300 -0.228 0.000 1.029 103 I CB 1.752 39.493 38.000 -0.432 0.000 1.282 103 I HN 0.141 nan 8.210 nan 0.000 0.426 104 M N 7.598 127.245 119.600 0.079 0.000 2.421 104 M HA 0.541 5.073 4.480 0.086 0.000 0.287 104 M C -2.235 174.226 176.300 0.267 0.000 1.183 104 M CA -0.612 54.810 55.300 0.203 0.000 0.916 104 M CB 2.266 34.922 32.600 0.094 0.000 1.701 104 M HN 0.531 nan 8.290 nan 0.000 0.470 105 L N 4.688 126.107 121.223 0.327 0.000 2.325 105 L HA 0.643 5.035 4.340 0.086 0.000 0.278 105 L C -1.048 176.028 176.870 0.343 0.000 1.023 105 L CA -0.671 54.354 54.840 0.308 0.000 0.811 105 L CB 1.981 44.153 42.059 0.188 0.000 1.249 105 L HN 0.660 nan 8.230 nan 0.000 0.431 106 I N 2.934 123.691 120.570 0.312 0.000 2.447 106 I HA 0.328 4.549 4.170 0.086 0.000 0.287 106 I C -0.378 175.669 176.117 -0.118 0.000 1.023 106 I CA -0.615 60.754 61.300 0.115 0.000 1.083 106 I CB 1.993 40.032 38.000 0.066 0.000 1.245 106 I HN 0.497 nan 8.210 nan 0.000 0.434 107 K N 6.924 127.025 120.400 -0.499 0.000 2.201 107 K HA 0.567 4.939 4.320 0.086 0.000 0.278 107 K C -0.857 175.442 176.600 -0.501 0.000 1.027 107 K CA -0.581 55.090 56.287 -1.027 0.000 0.909 107 K CB 1.048 32.670 32.500 -1.462 0.000 1.062 107 K HN 0.550 nan 8.250 nan 0.000 0.465 108 L N 4.775 125.738 121.223 -0.434 0.000 2.397 108 L HA 0.157 4.548 4.340 0.086 0.000 0.271 108 L C 1.428 178.173 176.870 -0.209 0.000 1.148 108 L CA -0.252 54.447 54.840 -0.235 0.000 0.825 108 L CB 0.797 42.763 42.059 -0.156 0.000 1.117 108 L HN 0.727 nan 8.230 nan 0.000 0.456 109 K N 0.860 121.180 120.400 -0.133 0.000 2.152 109 K HA -0.090 4.282 4.320 0.086 0.000 0.206 109 K C 0.517 177.068 176.600 -0.082 0.000 1.048 109 K CA 1.174 57.401 56.287 -0.099 0.000 0.933 109 K CB 0.073 32.534 32.500 -0.065 0.000 0.721 109 K HN 0.787 nan 8.250 nan 0.000 0.447 110 S N -0.994 114.662 115.700 -0.072 0.000 2.569 110 S HA 0.631 5.152 4.470 0.086 0.000 0.280 110 S C -0.751 173.819 174.600 -0.051 0.000 1.111 110 S CA -1.196 56.973 58.200 -0.052 0.000 0.887 110 S CB 2.095 65.276 63.200 -0.031 0.000 1.095 110 S HN 0.127 nan 8.310 nan 0.000 0.476 111 A N 1.535 124.334 122.820 -0.035 0.000 2.488 111 A HA 0.644 5.016 4.320 0.086 0.000 0.249 111 A C 0.842 178.422 177.584 -0.008 0.000 1.083 111 A CA -0.030 51.995 52.037 -0.020 0.000 0.768 111 A CB -0.695 18.303 19.000 -0.003 0.000 1.017 111 A HN 1.700 nan 8.150 nan 0.000 0.496 112 A N 2.532 125.353 122.820 0.002 0.000 2.483 112 A HA 0.445 4.817 4.320 0.086 0.000 0.238 112 A C 0.886 178.478 177.584 0.015 0.000 1.070 112 A CA 0.513 52.558 52.037 0.013 0.000 0.770 112 A CB 0.014 19.031 19.000 0.029 0.000 1.008 112 A HN 1.445 nan 8.150 nan 0.000 0.497 113 S N 2.191 117.897 115.700 0.010 0.000 2.422 113 S HA 0.421 4.943 4.470 0.086 0.000 0.283 113 S C -0.165 174.445 174.600 0.018 0.000 1.163 113 S CA -0.535 57.671 58.200 0.010 0.000 1.054 113 S CB -0.853 62.347 63.200 0.000 0.000 0.967 113 S HN 0.477 nan 8.310 nan 0.000 0.499 114 L N 5.786 127.024 121.223 0.024 0.000 2.331 114 L HA 0.459 4.850 4.340 0.086 0.000 0.278 114 L C 0.332 177.218 176.870 0.026 0.000 1.106 114 L CA -0.541 54.319 54.840 0.032 0.000 0.824 114 L CB 0.454 42.537 42.059 0.040 0.000 1.142 114 L HN 0.812 nan 8.230 nan 0.000 0.443 115 N N -0.894 117.823 118.700 0.028 0.000 3.344 115 N HA 0.184 4.976 4.740 0.086 0.000 0.296 115 N C 0.349 175.875 175.510 0.027 0.000 1.571 115 N CA -0.270 52.793 53.050 0.022 0.000 0.844 115 N CB 0.494 38.989 38.487 0.014 0.000 1.718 115 N HN 0.309 nan 8.380 nan 0.000 0.589 116 S N -0.863 114.850 115.700 0.022 0.000 2.419 116 S HA -0.086 4.435 4.470 0.086 0.000 0.233 116 S C 1.221 175.835 174.600 0.024 0.000 1.016 116 S CA 0.743 58.958 58.200 0.024 0.000 0.974 116 S CB -0.415 62.796 63.200 0.018 0.000 0.786 116 S HN 0.563 nan 8.310 nan 0.000 0.492 117 R N -0.088 120.423 120.500 0.019 0.000 2.308 117 R HA 0.351 4.742 4.340 0.086 0.000 0.202 117 R C -0.696 175.616 176.300 0.020 0.000 0.898 117 R CA 0.155 56.264 56.100 0.014 0.000 1.046 117 R CB 0.773 31.080 30.300 0.011 0.000 1.026 117 R HN 0.260 nan 8.270 nan 0.000 0.512 118 V N 1.277 121.209 119.914 0.031 0.000 2.419 118 V HA 0.625 4.796 4.120 0.086 0.000 0.287 118 V C -0.768 175.362 176.094 0.061 0.000 1.017 118 V CA -0.748 61.580 62.300 0.046 0.000 0.844 118 V CB 1.331 33.179 31.823 0.041 0.000 1.011 118 V HN 0.179 nan 8.190 nan 0.000 0.429 119 A N 3.404 126.276 122.820 0.088 0.000 2.515 119 A HA 0.903 5.274 4.320 0.086 0.000 0.298 119 A C -0.045 177.631 177.584 0.154 0.000 1.059 119 A CA -0.436 51.665 52.037 0.107 0.000 0.698 119 A CB 1.946 21.010 19.000 0.106 0.000 1.289 119 A HN 0.907 nan 8.150 nan 0.000 0.404 120 S N 0.397 116.172 115.700 0.124 0.000 2.603 120 S HA 0.608 5.129 4.470 0.086 0.000 0.268 120 S C -0.109 174.553 174.600 0.103 0.000 1.317 120 S CA -0.232 58.041 58.200 0.122 0.000 1.012 120 S CB 0.810 64.061 63.200 0.085 0.000 0.926 120 S HN 1.184 nan 8.310 nan 0.000 0.539 121 I N 1.161 121.750 120.570 0.033 0.000 2.441 121 I HA 0.417 4.639 4.170 0.086 0.000 0.295 121 I C -0.066 176.000 176.117 -0.085 0.000 0.994 121 I CA -0.188 61.035 61.300 -0.129 0.000 1.144 121 I CB 1.762 39.449 38.000 -0.521 0.000 1.314 121 I HN 0.780 nan 8.210 nan 0.000 0.445 122 S N 6.714 122.366 115.700 -0.081 0.000 2.562 122 S HA 0.379 4.900 4.470 0.086 0.000 0.281 122 S C -0.031 174.539 174.600 -0.051 0.000 1.333 122 S CA -0.429 57.742 58.200 -0.048 0.000 1.052 122 S CB 0.181 63.358 63.200 -0.038 0.000 0.884 122 S HN 0.464 nan 8.310 nan 0.000 0.506 123 L N 4.477 125.685 121.223 -0.025 0.000 2.436 123 L HA 0.342 4.734 4.340 0.086 0.000 0.265 123 L C -1.796 175.068 176.870 -0.009 0.000 1.168 123 L CA -1.917 52.918 54.840 -0.008 0.000 0.815 123 L CB 0.127 42.190 42.059 0.006 0.000 1.109 123 L HN 0.395 nan 8.230 nan 0.000 0.462 124 P HA 0.094 nan 4.420 nan 0.000 0.274 124 P C 0.079 177.378 177.300 -0.003 0.000 1.237 124 P CA -0.343 62.753 63.100 -0.007 0.000 0.793 124 P CB 0.859 32.557 31.700 -0.004 0.000 0.977 125 T N -3.158 111.390 114.554 -0.011 0.000 3.001 125 T HA 0.196 4.598 4.350 0.086 0.000 0.251 125 T C 0.664 175.357 174.700 -0.012 0.000 1.040 125 T CA 0.095 62.190 62.100 -0.009 0.000 0.985 125 T CB -0.282 68.579 68.868 -0.011 0.000 1.011 125 T HN 0.592 nan 8.240 nan 0.000 0.509 126 S N -0.396 115.292 115.700 -0.019 0.000 2.607 126 S HA 0.614 5.136 4.470 0.086 0.000 0.273 126 S C -0.427 174.151 174.600 -0.036 0.000 1.148 126 S CA -1.009 57.176 58.200 -0.025 0.000 0.833 126 S CB 0.969 64.152 63.200 -0.028 0.000 1.130 126 S HN 0.334 nan 8.310 nan 0.000 0.470 127 c N 2.009 120.582 118.600 -0.044 0.000 2.657 127 c HA 0.768 5.389 4.570 0.086 0.000 0.404 127 c C 1.382 175.412 174.090 -0.100 0.000 1.291 127 c CA -0.018 56.270 56.329 -0.068 0.000 2.218 127 c CB -0.313 42.160 42.510 -0.062 0.000 2.687 127 c HN 1.052 nan 8.230 nan 0.000 0.634 128 A N 2.573 125.296 122.820 -0.161 0.000 2.302 128 A HA 0.623 4.994 4.320 0.086 0.000 0.285 128 A C 0.194 177.662 177.584 -0.192 0.000 1.105 128 A CA -0.121 51.807 52.037 -0.182 0.000 0.816 128 A CB 0.334 19.190 19.000 -0.239 0.000 1.067 128 A HN 0.878 nan 8.150 nan 0.000 0.489 129 S N 0.107 115.719 115.700 -0.147 0.000 2.654 129 S HA 0.611 5.132 4.470 0.086 0.000 0.283 129 S C 0.511 175.034 174.600 -0.128 0.000 1.180 129 S CA -0.076 58.052 58.200 -0.119 0.000 1.021 129 S CB 1.460 64.614 63.200 -0.077 0.000 1.018 129 S HN 1.334 nan 8.310 nan 0.000 0.532 130 A N 0.767 123.528 122.820 -0.097 0.000 2.565 130 A HA 0.452 4.824 4.320 0.086 0.000 0.237 130 A C 1.519 179.064 177.584 -0.065 0.000 1.053 130 A CA 0.588 52.581 52.037 -0.073 0.000 0.755 130 A CB -1.148 17.828 19.000 -0.039 0.000 0.980 130 A HN 1.835 nan 8.150 nan 0.000 0.506 131 G N 1.648 110.408 108.800 -0.066 0.000 2.234 131 G HA2 -0.213 3.799 3.960 0.086 0.000 0.235 131 G HA3 -0.213 3.799 3.960 0.086 0.000 0.235 131 G C 0.525 175.389 174.900 -0.060 0.000 0.997 131 G CA 0.405 45.471 45.100 -0.056 0.000 0.623 131 G HN 1.303 nan 8.290 nan 0.000 0.514 132 T N 2.572 117.078 114.554 -0.079 0.000 2.928 132 T HA 0.391 4.793 4.350 0.086 0.000 0.305 132 T C 0.259 174.916 174.700 -0.071 0.000 1.035 132 T CA 0.374 62.427 62.100 -0.078 0.000 1.145 132 T CB 1.420 70.224 68.868 -0.107 0.000 0.963 132 T HN 0.336 nan 8.240 nan 0.000 0.545 133 Q N 1.376 121.149 119.800 -0.046 0.000 2.243 133 Q HA 0.397 4.788 4.340 0.086 0.000 0.252 133 Q C -0.909 175.077 176.000 -0.024 0.000 0.909 133 Q CA -0.306 55.480 55.803 -0.027 0.000 0.922 133 Q CB 0.885 29.621 28.738 -0.002 0.000 1.215 133 Q HN 0.792 nan 8.270 nan 0.000 0.427 134 c N 2.521 121.110 118.600 -0.017 0.000 2.971 134 c HA 0.612 5.233 4.570 0.086 0.000 0.310 134 c C -0.792 173.310 174.090 0.020 0.000 1.285 134 c CA -0.936 55.385 56.329 -0.013 0.000 1.593 134 c CB 1.384 43.868 42.510 -0.044 0.000 2.076 134 c HN 0.799 nan 8.230 nan 0.000 0.472 135 L N 2.204 123.446 121.223 0.032 0.000 2.305 135 L HA 0.731 5.122 4.340 0.086 0.000 0.284 135 L C -0.883 176.005 176.870 0.030 0.000 1.013 135 L CA -0.001 54.873 54.840 0.057 0.000 0.819 135 L CB 0.471 42.587 42.059 0.095 0.000 1.227 135 L HN 0.583 nan 8.230 nan 0.000 0.417 136 I N 4.216 124.788 120.570 0.003 0.000 2.441 136 I HA 0.642 4.863 4.170 0.086 0.000 0.295 136 I C -0.294 175.796 176.117 -0.045 0.000 0.994 136 I CA -0.322 60.970 61.300 -0.014 0.000 1.144 136 I CB 1.955 39.942 38.000 -0.022 0.000 1.314 136 I HN 0.733 nan 8.210 nan 0.000 0.445 137 S N 3.283 118.952 115.700 -0.052 0.000 2.588 137 S HA 1.005 5.526 4.470 0.086 0.000 0.275 137 S C -0.547 173.949 174.600 -0.174 0.000 1.130 137 S CA -0.712 57.386 58.200 -0.170 0.000 0.855 137 S CB 2.453 65.510 63.200 -0.238 0.000 1.116 137 S HN 1.126 nan 8.310 nan 0.000 0.472 138 G N -0.199 108.411 108.800 -0.318 0.000 2.313 138 G HA2 0.387 4.398 3.960 0.086 0.000 0.296 138 G HA3 0.387 4.398 3.960 0.086 0.000 0.296 138 G C -1.450 173.238 174.900 -0.354 0.000 1.356 138 G CA -0.798 44.138 45.100 -0.275 0.000 0.833 138 G HN 0.641 nan 8.290 nan 0.000 0.552 139 W N 1.290 122.549 121.300 -0.068 0.000 3.067 139 W HA 0.401 5.077 4.660 0.027 0.000 0.417 139 W C 1.050 177.596 176.519 0.045 0.000 1.029 139 W CA -0.121 57.144 57.345 -0.133 0.000 1.992 139 W CB 0.805 29.980 29.460 -0.476 0.000 1.122 139 W HN 0.796 nan 8.180 nan 0.000 0.681 140 G N 1.146 110.102 108.800 0.259 0.000 2.621 140 G HA2 -0.067 3.945 3.960 0.086 0.000 0.271 140 G HA3 -0.067 3.945 3.960 0.086 0.000 0.271 140 G C 0.101 175.006 174.900 0.008 0.000 1.236 140 G CA -0.427 44.835 45.100 0.269 0.000 0.958 140 G HN -0.053 nan 8.290 nan 0.000 0.512 141 N N -0.720 117.823 118.700 -0.263 0.000 2.293 141 N HA -0.042 4.749 4.740 0.086 0.000 0.253 141 N C 1.537 176.901 175.510 -0.243 0.000 1.248 141 N CA 0.851 53.545 53.050 -0.593 0.000 0.845 141 N CB 0.880 39.069 38.487 -0.495 0.000 1.073 141 N HN 0.495 nan 8.380 nan 0.000 0.464 142 T N -0.658 113.764 114.554 -0.220 0.000 3.069 142 T HA 0.213 4.614 4.350 0.086 0.000 0.252 142 T C 0.246 174.898 174.700 -0.079 0.000 1.053 142 T CA 0.082 62.118 62.100 -0.107 0.000 0.964 142 T CB 0.200 69.024 68.868 -0.074 0.000 1.005 142 T HN 0.233 nan 8.240 nan 0.000 0.532 143 K N 1.772 122.113 120.400 -0.098 0.000 2.207 143 K HA 0.446 4.818 4.320 0.086 0.000 0.255 143 K C 0.750 177.326 176.600 -0.039 0.000 0.941 143 K CA -0.208 56.045 56.287 -0.057 0.000 0.825 143 K CB 2.012 34.481 32.500 -0.052 0.000 1.119 143 K HN 0.215 nan 8.250 nan 0.000 0.430 144 S N -0.460 115.230 115.700 -0.016 0.000 2.501 144 S HA -0.021 4.501 4.470 0.086 0.000 0.220 144 S C 1.610 176.212 174.600 0.005 0.000 0.997 144 S CA 0.574 58.774 58.200 -0.001 0.000 0.919 144 S CB 0.315 63.519 63.200 0.007 0.000 0.778 144 S HN 0.483 nan 8.310 nan 0.000 0.523 145 S N 0.632 116.332 115.700 0.001 0.000 2.877 145 S HA 0.515 5.037 4.470 0.086 0.000 0.230 145 S C 1.310 175.914 174.600 0.007 0.000 0.999 145 S CA 0.340 58.544 58.200 0.007 0.000 0.866 145 S CB -0.482 62.722 63.200 0.006 0.000 0.819 145 S HN 0.659 nan 8.310 nan 0.000 0.607 146 G N 0.478 109.278 108.800 0.001 0.000 2.624 146 G HA2 0.460 4.472 3.960 0.086 0.000 0.217 146 G HA3 0.460 4.472 3.960 0.086 0.000 0.217 146 G C -0.969 173.928 174.900 -0.004 0.000 1.506 146 G CA 0.085 45.188 45.100 0.005 0.000 1.072 146 G HN 0.426 nan 8.290 nan 0.000 0.568 147 T N -0.470 114.084 114.554 0.001 0.000 3.011 147 T HA 0.552 4.953 4.350 0.086 0.000 0.303 147 T C -1.021 173.672 174.700 -0.013 0.000 0.997 147 T CA -0.278 61.814 62.100 -0.012 0.000 1.007 147 T CB 1.449 70.375 68.868 0.097 0.000 1.017 147 T HN 0.593 nan 8.240 nan 0.000 0.443 148 S N 2.641 118.263 115.700 -0.129 0.000 2.689 148 S HA 0.583 5.105 4.470 0.086 0.000 0.274 148 S C -1.769 172.724 174.600 -0.179 0.000 1.176 148 S CA -0.604 57.565 58.200 -0.052 0.000 1.014 148 S CB 0.519 63.704 63.200 -0.025 0.000 1.071 148 S HN 0.551 nan 8.310 nan 0.000 0.478 149 Y N 4.958 125.291 120.300 0.054 0.000 2.328 149 Y HA 0.486 5.085 4.550 0.082 0.000 0.337 149 Y C -1.605 174.338 175.900 0.070 0.000 1.008 149 Y CA -1.495 56.648 58.100 0.072 0.000 1.129 149 Y CB 1.116 39.625 38.460 0.082 0.000 1.185 149 Y HN 0.510 nan 8.280 nan 0.000 0.476 150 P HA 0.171 nan 4.420 nan 0.000 0.279 150 P C -0.457 176.968 177.300 0.209 0.000 1.252 150 P CA -0.301 62.889 63.100 0.149 0.000 0.811 150 P CB 1.792 33.549 31.700 0.095 0.000 1.035 151 D N -0.556 119.945 120.400 0.168 0.000 2.277 151 D HA 0.022 4.714 4.640 0.086 0.000 0.209 151 D C 0.838 177.310 176.300 0.286 0.000 0.970 151 D CA 0.828 54.926 54.000 0.164 0.000 0.874 151 D CB 0.281 41.137 40.800 0.094 0.000 0.982 151 D HN 0.265 nan 8.370 nan 0.000 0.504 152 V N -0.179 119.881 119.914 0.243 0.000 2.973 152 V HA 0.403 4.575 4.120 0.086 0.000 0.314 152 V C 0.090 176.220 176.094 0.060 0.000 1.066 152 V CA -1.209 61.235 62.300 0.240 0.000 1.021 152 V CB 1.680 33.563 31.823 0.100 0.000 1.076 152 V HN -0.120 nan 8.190 nan 0.000 0.462 153 L N 3.202 124.326 121.223 -0.166 0.000 2.410 153 L HA 0.407 4.798 4.340 0.086 0.000 0.273 153 L C 0.210 176.794 176.870 -0.477 0.000 1.152 153 L CA 0.611 54.992 54.840 -0.764 0.000 0.855 153 L CB -0.044 41.527 42.059 -0.813 0.000 1.129 153 L HN 0.741 nan 8.230 nan 0.000 0.463 154 K N 4.061 124.161 120.400 -0.500 0.000 2.156 154 K HA 0.540 4.912 4.320 0.086 0.000 0.250 154 K C -1.079 175.254 176.600 -0.444 0.000 0.955 154 K CA -0.434 55.625 56.287 -0.380 0.000 0.855 154 K CB 1.707 34.059 32.500 -0.246 0.000 1.101 154 K HN 0.609 nan 8.250 nan 0.000 0.434 155 c N 1.614 119.856 118.600 -0.596 0.000 2.802 155 c HA 0.667 5.288 4.570 0.086 0.000 0.307 155 c C -1.091 172.684 174.090 -0.524 0.000 1.222 155 c CA -0.823 55.109 56.329 -0.661 0.000 1.580 155 c CB 1.451 43.336 42.510 -1.043 0.000 2.119 155 c HN 0.748 nan 8.230 nan 0.000 0.479 156 L N 2.610 123.734 121.223 -0.165 0.000 2.470 156 L HA 0.514 4.906 4.340 0.086 0.000 0.268 156 L C -0.911 176.059 176.870 0.167 0.000 0.964 156 L CA -0.166 54.724 54.840 0.082 0.000 0.839 156 L CB 1.145 43.252 42.059 0.081 0.000 1.276 156 L HN 0.619 nan 8.230 nan 0.000 0.403 157 K N 4.078 124.641 120.400 0.272 0.000 2.227 157 K HA 0.840 5.211 4.320 0.086 0.000 0.280 157 K C -0.832 175.909 176.600 0.234 0.000 1.041 157 K CA -0.272 56.138 56.287 0.205 0.000 0.905 157 K CB 1.454 34.063 32.500 0.183 0.000 1.068 157 K HN 0.716 nan 8.250 nan 0.000 0.470 158 A N 4.417 127.312 122.820 0.126 0.000 2.520 158 A HA 0.571 4.943 4.320 0.086 0.000 0.298 158 A C -2.787 174.740 177.584 -0.094 0.000 1.051 158 A CA -1.581 50.467 52.037 0.018 0.000 0.690 158 A CB 1.439 20.448 19.000 0.014 0.000 1.281 158 A HN 0.434 nan 8.150 nan 0.000 0.402 159 P HA 0.435 nan 4.420 nan 0.000 0.282 159 P C -0.452 176.775 177.300 -0.122 0.000 1.249 159 P CA -0.187 62.821 63.100 -0.153 0.000 0.806 159 P CB 0.782 32.377 31.700 -0.174 0.000 0.984 160 I N 2.521 123.041 120.570 -0.082 0.000 2.648 160 I HA 0.059 4.281 4.170 0.086 0.000 0.284 160 I C 0.900 177.001 176.117 -0.027 0.000 1.153 160 I CA -0.062 61.216 61.300 -0.037 0.000 1.426 160 I CB 0.026 37.924 38.000 -0.170 0.000 1.381 160 I HN 0.136 nan 8.210 nan 0.000 0.571 161 L N 5.171 126.419 121.223 0.041 0.000 2.375 161 L HA 0.326 4.717 4.340 0.086 0.000 0.268 161 L C 0.631 177.524 176.870 0.038 0.000 1.058 161 L CA -0.661 54.194 54.840 0.024 0.000 0.803 161 L CB 1.493 43.575 42.059 0.038 0.000 1.212 161 L HN 0.679 nan 8.230 nan 0.000 0.451 162 S N -0.808 114.904 115.700 0.021 0.000 2.568 162 S HA 0.005 4.527 4.470 0.086 0.000 0.282 162 S C 0.489 175.118 174.600 0.049 0.000 1.338 162 S CA -0.673 57.540 58.200 0.022 0.000 1.045 162 S CB 0.858 64.066 63.200 0.013 0.000 0.873 162 S HN 0.577 nan 8.310 nan 0.000 0.516 163 D N 1.903 122.332 120.400 0.050 0.000 2.149 163 D HA -0.121 4.571 4.640 0.086 0.000 0.198 163 D C 2.299 178.636 176.300 0.062 0.000 0.990 163 D CA 1.862 55.903 54.000 0.069 0.000 0.839 163 D CB -0.668 40.168 40.800 0.060 0.000 0.948 163 D HN 0.765 nan 8.370 nan 0.000 0.460 164 S N 0.431 116.157 115.700 0.044 0.000 2.368 164 S HA -0.175 4.346 4.470 0.086 0.000 0.225 164 S C 2.134 176.757 174.600 0.039 0.000 1.030 164 S CA 1.690 59.913 58.200 0.038 0.000 0.999 164 S CB -0.552 62.663 63.200 0.026 0.000 0.844 164 S HN 0.298 nan 8.310 nan 0.000 0.459 165 S N 0.666 116.387 115.700 0.035 0.000 2.383 165 S HA -0.110 4.412 4.470 0.086 0.000 0.227 165 S C 2.136 176.762 174.600 0.043 0.000 1.026 165 S CA 0.774 58.990 58.200 0.028 0.000 0.981 165 S CB -1.342 61.869 63.200 0.019 0.000 0.818 165 S HN 0.683 nan 8.310 nan 0.000 0.472 166 c N 2.116 120.760 118.600 0.074 0.000 2.432 166 c HA 0.030 4.652 4.570 0.086 0.000 0.277 166 c C 2.734 176.916 174.090 0.153 0.000 1.249 166 c CA 1.363 57.766 56.329 0.123 0.000 1.725 166 c CB -1.241 41.346 42.510 0.129 0.000 2.028 166 c HN 0.679 nan 8.230 nan 0.000 0.477 167 K N 0.504 120.975 120.400 0.119 0.000 2.097 167 K HA -0.088 4.283 4.320 0.086 0.000 0.206 167 K C 2.226 178.883 176.600 0.094 0.000 1.049 167 K CA 1.767 58.127 56.287 0.123 0.000 0.933 167 K CB -0.204 32.352 32.500 0.092 0.000 0.717 167 K HN 0.439 nan 8.250 nan 0.000 0.442 168 S N 0.776 116.507 115.700 0.053 0.000 2.399 168 S HA -0.127 4.395 4.470 0.086 0.000 0.231 168 S C 2.065 176.650 174.600 -0.024 0.000 1.022 168 S CA 1.166 59.376 58.200 0.018 0.000 0.983 168 S CB -0.156 63.047 63.200 0.006 0.000 0.803 168 S HN 0.434 nan 8.310 nan 0.000 0.480 169 A N 0.004 122.786 122.820 -0.063 0.000 1.930 169 A HA 0.051 4.423 4.320 0.086 0.000 0.217 169 A C 0.401 177.737 177.584 -0.412 0.000 1.175 169 A CA 0.942 52.817 52.037 -0.270 0.000 0.627 169 A CB -0.265 18.523 19.000 -0.353 0.000 0.815 169 A HN 0.531 nan 8.150 nan 0.000 0.443 170 Y N -0.525 119.809 120.300 0.057 0.000 2.584 170 Y HA 0.337 4.939 4.550 0.086 0.000 0.358 170 Y C -2.733 173.232 175.900 0.108 0.000 1.028 170 Y CA -3.253 54.915 58.100 0.113 0.000 1.148 170 Y CB 0.389 38.958 38.460 0.182 0.000 1.126 170 Y HN 0.089 nan 8.280 nan 0.000 0.658 171 P HA 0.068 nan 4.420 nan 0.000 0.262 171 P C 1.048 178.424 177.300 0.128 0.000 1.182 171 P CA 1.506 64.678 63.100 0.119 0.000 0.761 171 P CB 0.758 32.500 31.700 0.071 0.000 0.795 172 G N 2.943 111.806 108.800 0.105 0.000 2.168 172 G HA2 -0.319 3.693 3.960 0.086 0.000 0.263 172 G HA3 -0.319 3.693 3.960 0.086 0.000 0.263 172 G C 0.656 175.605 174.900 0.082 0.000 0.977 172 G CA 0.416 45.562 45.100 0.077 0.000 0.659 172 G HN 0.585 nan 8.290 nan 0.000 0.533 173 Q N -1.032 118.856 119.800 0.147 0.000 2.245 173 Q HA 0.359 4.751 4.340 0.086 0.000 0.250 173 Q C 0.675 176.813 176.000 0.230 0.000 0.830 173 Q CA -0.160 55.736 55.803 0.154 0.000 0.950 173 Q CB 1.096 29.977 28.738 0.238 0.000 1.124 173 Q HN 0.490 nan 8.270 nan 0.000 0.502 174 I N 2.897 123.600 120.570 0.223 0.000 2.312 174 I HA 0.145 4.367 4.170 0.086 0.000 0.291 174 I C 0.816 177.016 176.117 0.139 0.000 1.031 174 I CA 0.136 61.557 61.300 0.202 0.000 1.293 174 I CB 0.450 38.553 38.000 0.172 0.000 1.403 174 I HN 0.092 nan 8.210 nan 0.000 0.484 175 T N 1.635 116.269 114.554 0.134 0.000 2.884 175 T HA 0.227 4.629 4.350 0.086 0.000 0.277 175 T C 1.263 176.021 174.700 0.096 0.000 0.976 175 T CA -0.197 61.960 62.100 0.095 0.000 0.956 175 T CB 1.198 70.114 68.868 0.080 0.000 1.113 175 T HN 0.574 nan 8.240 nan 0.000 0.554 176 S N 0.150 115.891 115.700 0.069 0.000 2.547 176 S HA -0.049 4.473 4.470 0.086 0.000 0.235 176 S C 0.986 175.631 174.600 0.075 0.000 0.980 176 S CA 0.167 58.403 58.200 0.060 0.000 0.941 176 S CB -0.639 62.577 63.200 0.026 0.000 0.763 176 S HN 0.707 nan 8.310 nan 0.000 0.532 177 N N 0.769 119.530 118.700 0.101 0.000 2.251 177 N HA 0.370 5.161 4.740 0.086 0.000 0.217 177 N C -0.455 175.184 175.510 0.216 0.000 1.124 177 N CA 0.231 53.375 53.050 0.157 0.000 0.843 177 N CB 0.315 38.916 38.487 0.189 0.000 1.024 177 N HN 0.517 nan 8.380 nan 0.000 0.501 178 M N 0.337 120.048 119.600 0.187 0.000 2.572 178 M HA 0.467 4.999 4.480 0.086 0.000 0.299 178 M C -1.240 175.189 176.300 0.214 0.000 1.205 178 M CA -1.026 54.359 55.300 0.142 0.000 0.876 178 M CB 2.545 35.212 32.600 0.112 0.000 1.728 178 M HN -0.041 nan 8.290 nan 0.000 0.458 179 F N -0.861 119.132 119.950 0.072 0.000 2.626 179 F HA 0.839 5.415 4.527 0.082 0.000 0.311 179 F C -1.454 174.392 175.800 0.075 0.000 1.088 179 F CA -1.231 56.807 58.000 0.064 0.000 0.949 179 F CB 0.832 39.871 39.000 0.066 0.000 1.322 179 F HN 0.479 nan 8.300 nan 0.000 0.461 180 c N 2.324 121.083 118.600 0.266 0.000 2.370 180 c HA 0.954 5.575 4.570 0.086 0.000 0.354 180 c C 0.240 174.543 174.090 0.356 0.000 1.218 180 c CA 0.026 56.463 56.329 0.179 0.000 2.154 180 c CB 0.364 42.949 42.510 0.124 0.000 2.391 180 c HN 1.070 nan 8.230 nan 0.000 0.540 181 A N 2.038 125.059 122.820 0.335 0.000 2.515 181 A HA 0.984 5.355 4.320 0.086 0.000 0.298 181 A C -0.045 177.609 177.584 0.117 0.000 1.059 181 A CA 0.392 52.544 52.037 0.191 0.000 0.698 181 A CB 1.305 20.360 19.000 0.092 0.000 1.289 181 A HN 2.061 nan 8.150 nan 0.000 0.404 182 G N -0.341 108.398 108.800 -0.102 0.000 2.217 182 G HA2 0.317 4.328 3.960 0.086 0.000 0.173 182 G HA3 0.317 4.328 3.960 0.086 0.000 0.173 182 G C -1.638 172.947 174.900 -0.526 0.000 1.324 182 G CA -0.224 44.766 45.100 -0.184 0.000 1.225 182 G HN 1.312 nan 8.290 nan 0.000 0.494 183 Y N 0.438 120.774 120.300 0.060 0.000 2.332 183 Y HA 0.542 5.142 4.550 0.084 0.000 0.325 183 Y C 1.275 177.191 175.900 0.028 0.000 1.054 183 Y CA -0.793 57.330 58.100 0.039 0.000 1.119 183 Y CB 1.756 40.237 38.460 0.034 0.000 1.168 183 Y HN 0.427 nan 8.280 nan 0.000 0.439 184 L N 2.059 123.355 121.223 0.122 0.000 2.265 184 L HA -0.156 4.235 4.340 0.086 0.000 0.215 184 L C 2.242 179.154 176.870 0.070 0.000 1.117 184 L CA 1.249 56.129 54.840 0.067 0.000 0.782 184 L CB -0.049 42.028 42.059 0.031 0.000 0.914 184 L HN 0.727 nan 8.230 nan 0.000 0.441 185 E N 1.018 121.279 120.200 0.102 0.000 2.347 185 E HA 0.021 4.422 4.350 0.086 0.000 0.196 185 E C 1.037 177.671 176.600 0.056 0.000 1.008 185 E CA 0.831 57.271 56.400 0.067 0.000 0.852 185 E CB -0.088 29.648 29.700 0.061 0.000 0.783 185 E HN 0.347 nan 8.360 nan 0.000 0.505 186 G N -0.244 108.608 108.800 0.086 0.000 2.757 186 G HA2 0.011 4.022 3.960 0.086 0.000 0.638 186 G HA3 0.011 4.022 3.960 0.086 0.000 0.638 186 G C 0.714 175.636 174.900 0.038 0.000 1.344 186 G CA 0.523 45.662 45.100 0.066 0.000 0.855 186 G HN 1.001 nan 8.290 nan 0.000 0.537 187 G N -1.514 107.301 108.800 0.025 0.000 2.268 187 G HA2 -0.156 3.856 3.960 0.086 0.000 0.240 187 G HA3 -0.156 3.856 3.960 0.086 0.000 0.240 187 G C 0.261 175.154 174.900 -0.011 0.000 1.010 187 G CA 1.481 46.577 45.100 -0.007 0.000 0.618 187 G HN 1.400 nan 8.290 nan 0.000 0.516 188 K N 0.580 120.993 120.400 0.022 0.000 2.578 188 K HA 0.597 4.968 4.320 0.086 0.000 0.250 188 K C -1.743 174.963 176.600 0.176 0.000 0.955 188 K CA -0.742 55.578 56.287 0.055 0.000 0.825 188 K CB 2.269 34.721 32.500 -0.080 0.000 1.151 188 K HN 0.157 nan 8.250 nan 0.000 0.432 189 D N 0.481 120.962 120.400 0.135 0.000 2.694 189 D HA 0.121 4.812 4.640 0.086 0.000 0.260 189 D C -0.786 175.584 176.300 0.117 0.000 1.250 189 D CA -0.269 53.819 54.000 0.147 0.000 0.763 189 D CB 1.725 42.592 40.800 0.111 0.000 1.311 189 D HN 0.418 nan 8.370 nan 0.000 0.420 190 S N -0.285 115.503 115.700 0.145 0.000 2.634 190 S HA 0.699 5.220 4.470 0.086 0.000 0.261 190 S C 0.218 174.863 174.600 0.075 0.000 1.271 190 S CA -0.414 57.857 58.200 0.118 0.000 0.985 190 S CB 1.335 64.646 63.200 0.185 0.000 0.968 190 S HN 0.689 nan 8.310 nan 0.000 0.568 191 c N -0.394 118.252 118.600 0.077 0.000 3.293 191 c HA 0.494 5.116 4.570 0.086 0.000 0.362 191 c C -0.790 173.371 174.090 0.118 0.000 1.539 191 c CA -0.580 55.790 56.329 0.069 0.000 1.201 191 c CB 1.008 43.534 42.510 0.027 0.000 1.770 191 c HN 1.119 nan 8.230 nan 0.000 0.440 192 Q N 0.678 120.558 119.800 0.133 0.000 2.304 192 Q HA 0.361 4.752 4.340 0.086 0.000 0.315 192 Q C 1.115 177.308 176.000 0.322 0.000 1.075 192 Q CA 2.091 58.023 55.803 0.216 0.000 0.988 192 Q CB 0.088 28.966 28.738 0.233 0.000 1.146 192 Q HN 1.801 nan 8.270 nan 0.000 0.383 193 G N 3.703 112.710 108.800 0.345 0.000 2.234 193 G HA2 -0.233 3.779 3.960 0.086 0.000 0.235 193 G HA3 -0.233 3.779 3.960 0.086 0.000 0.235 193 G C 0.401 175.557 174.900 0.426 0.000 0.997 193 G CA 0.239 45.602 45.100 0.439 0.000 0.623 193 G HN 0.752 nan 8.290 nan 0.000 0.514 194 D N 1.126 121.704 120.400 0.297 0.000 2.347 194 D HA 0.173 4.865 4.640 0.086 0.000 0.213 194 D C 1.370 177.797 176.300 0.213 0.000 0.985 194 D CA 0.759 54.903 54.000 0.240 0.000 0.879 194 D CB 0.010 40.910 40.800 0.167 0.000 0.919 194 D HN 0.368 nan 8.370 nan 0.000 0.526 195 S N -0.278 115.556 115.700 0.222 0.000 2.642 195 S HA 0.204 4.725 4.470 0.086 0.000 0.308 195 S C 1.581 176.229 174.600 0.079 0.000 1.255 195 S CA 0.938 59.264 58.200 0.210 0.000 1.057 195 S CB 0.580 63.982 63.200 0.336 0.000 0.785 195 S HN 0.507 nan 8.310 nan 0.000 0.500 196 G N 2.352 111.182 108.800 0.050 0.000 2.225 196 G HA2 -0.196 3.815 3.960 0.086 0.000 0.254 196 G HA3 -0.196 3.815 3.960 0.086 0.000 0.254 196 G C 0.435 175.378 174.900 0.072 0.000 0.988 196 G CA 0.036 45.136 45.100 -0.000 0.000 0.625 196 G HN 1.138 nan 8.290 nan 0.000 0.527 197 G N 0.620 109.491 108.800 0.118 0.000 2.616 197 G HA2 0.624 4.636 3.960 0.086 0.000 0.268 197 G HA3 0.624 4.636 3.960 0.086 0.000 0.268 197 G C -2.017 172.970 174.900 0.146 0.000 1.213 197 G CA -0.329 44.854 45.100 0.139 0.000 0.926 197 G HN 0.336 nan 8.290 nan 0.000 0.523 198 P HA 0.340 nan 4.420 nan 0.000 0.282 198 P C -0.831 176.526 177.300 0.096 0.000 1.249 198 P CA -0.417 62.773 63.100 0.151 0.000 0.806 198 P CB 1.874 33.739 31.700 0.275 0.000 0.984 199 V N 3.481 123.426 119.914 0.051 0.000 2.376 199 V HA 0.252 4.424 4.120 0.086 0.000 0.287 199 V C 0.145 176.243 176.094 0.006 0.000 1.015 199 V CA -0.635 61.654 62.300 -0.018 0.000 0.834 199 V CB 1.820 33.576 31.823 -0.111 0.000 1.001 199 V HN 0.270 nan 8.190 nan 0.000 0.428 200 V N 4.191 124.104 119.914 -0.001 0.000 2.448 200 V HA 0.501 4.672 4.120 0.086 0.000 0.295 200 V C -0.358 175.720 176.094 -0.027 0.000 1.025 200 V CA -0.334 61.939 62.300 -0.044 0.000 0.859 200 V CB 1.837 33.605 31.823 -0.092 0.000 0.988 200 V HN 0.989 nan 8.190 nan 0.000 0.431 201 c N 2.652 121.224 118.600 -0.048 0.000 2.397 201 c HA 0.513 5.135 4.570 0.086 0.000 0.325 201 c C 0.848 174.911 174.090 -0.044 0.000 1.201 201 c CA -0.890 55.411 56.329 -0.046 0.000 1.377 201 c CB 0.426 42.891 42.510 -0.076 0.000 2.038 201 c HN 1.013 nan 8.230 nan 0.000 0.457 202 S N 1.399 117.083 115.700 -0.027 0.000 3.559 202 S HA -0.111 4.410 4.470 0.086 0.000 0.369 202 S C 1.238 175.823 174.600 -0.026 0.000 0.987 202 S CA 1.557 59.744 58.200 -0.022 0.000 1.187 202 S CB -1.509 61.675 63.200 -0.028 0.000 0.914 202 S HN 2.468 nan 8.310 nan 0.000 0.480 203 G N -0.644 108.140 108.800 -0.028 0.000 2.148 203 G HA2 -0.307 3.704 3.960 0.086 0.000 0.254 203 G HA3 -0.307 3.704 3.960 0.086 0.000 0.254 203 G C -0.208 174.644 174.900 -0.079 0.000 0.981 203 G CA 0.661 45.736 45.100 -0.041 0.000 0.670 203 G HN 0.574 nan 8.290 nan 0.000 0.528 204 K N -0.464 119.885 120.400 -0.084 0.000 2.316 204 K HA 0.588 4.959 4.320 0.086 0.000 0.251 204 K C -0.390 176.148 176.600 -0.103 0.000 0.934 204 K CA -1.366 54.869 56.287 -0.087 0.000 0.802 204 K CB 2.215 34.681 32.500 -0.055 0.000 1.171 204 K HN 0.228 nan 8.250 nan 0.000 0.426 205 L N 3.739 124.899 121.223 -0.104 0.000 2.433 205 L HA 0.052 4.444 4.340 0.086 0.000 0.284 205 L C 0.917 177.795 176.870 0.013 0.000 1.120 205 L CA 0.759 55.556 54.840 -0.072 0.000 0.879 205 L CB 0.175 42.193 42.059 -0.069 0.000 1.232 205 L HN 0.431 nan 8.230 nan 0.000 0.454 206 Q N 3.545 123.366 119.800 0.035 0.000 2.391 206 Q HA 0.373 4.765 4.340 0.086 0.000 0.211 206 Q C 0.568 176.745 176.000 0.295 0.000 0.908 206 Q CA 0.614 56.468 55.803 0.084 0.000 0.920 206 Q CB 1.108 29.816 28.738 -0.049 0.000 1.056 206 Q HN 0.767 nan 8.270 nan 0.000 0.523 207 G N 0.218 109.193 108.800 0.292 0.000 2.672 207 G HA2 0.682 4.693 3.960 0.086 0.000 0.292 207 G HA3 0.682 4.693 3.960 0.086 0.000 0.292 207 G C -1.316 173.693 174.900 0.181 0.000 1.375 207 G CA -0.544 44.756 45.100 0.335 0.000 0.890 207 G HN 0.014 nan 8.290 nan 0.000 0.476 208 I N 0.573 121.250 120.570 0.178 0.000 2.498 208 I HA 0.253 4.475 4.170 0.086 0.000 0.290 208 I C -0.028 176.238 176.117 0.248 0.000 1.032 208 I CA -1.096 60.306 61.300 0.169 0.000 1.073 208 I CB 2.487 40.550 38.000 0.104 0.000 1.251 208 I HN 0.152 nan 8.210 nan 0.000 0.426 209 V N 5.004 125.084 119.914 0.276 0.000 2.475 209 V HA -0.027 4.144 4.120 0.086 0.000 0.292 209 V C 0.820 176.988 176.094 0.123 0.000 1.003 209 V CA 0.783 63.221 62.300 0.231 0.000 1.120 209 V CB 0.607 32.568 31.823 0.230 0.000 0.937 209 V HN 0.978 nan 8.190 nan 0.000 0.476 210 S N 5.172 120.837 115.700 -0.058 0.000 3.066 210 S HA 0.351 4.872 4.470 0.086 0.000 0.235 210 S C -0.020 174.659 174.600 0.130 0.000 0.995 210 S CA 0.039 58.321 58.200 0.137 0.000 0.835 210 S CB 0.561 63.825 63.200 0.107 0.000 0.814 210 S HN 0.881 nan 8.310 nan 0.000 0.594 211 W N -0.144 120.978 121.300 -0.295 0.000 2.959 211 W HA 0.628 5.339 4.660 0.084 0.000 0.358 211 W C -0.516 175.813 176.519 -0.318 0.000 1.228 211 W CA -0.480 56.693 57.345 -0.287 0.000 1.183 211 W CB 0.305 29.597 29.460 -0.280 0.000 1.467 211 W HN 0.570 nan 8.180 nan 0.000 0.578 212 G N -0.071 108.768 108.800 0.066 0.000 2.441 212 G HA2 0.401 4.412 3.960 0.086 0.000 0.294 212 G HA3 0.401 4.412 3.960 0.086 0.000 0.294 212 G C -2.041 172.996 174.900 0.228 0.000 1.393 212 G CA -0.544 44.517 45.100 -0.064 0.000 0.796 212 G HN 0.627 nan 8.290 nan 0.000 0.494 213 S N 0.190 116.067 115.700 0.295 0.000 2.474 213 S HA 0.591 5.113 4.470 0.086 0.000 0.320 213 S C 0.985 175.678 174.600 0.156 0.000 1.067 213 S CA 1.298 59.658 58.200 0.267 0.000 1.127 213 S CB -0.342 63.065 63.200 0.346 0.000 0.971 213 S HN 2.486 nan 8.310 nan 0.000 0.472 214 G N 3.709 112.578 108.800 0.115 0.000 2.601 214 G HA2 -0.233 3.779 3.960 0.086 0.000 0.261 214 G HA3 -0.233 3.779 3.960 0.086 0.000 0.261 214 G C -0.301 174.642 174.900 0.072 0.000 1.289 214 G CA -0.026 45.122 45.100 0.080 0.000 0.920 214 G HN 1.134 nan 8.290 nan 0.000 0.571 215 c N -0.697 117.937 118.600 0.056 0.000 2.609 215 c HA 0.848 5.469 4.570 0.086 0.000 0.313 215 c C 1.144 175.261 174.090 0.046 0.000 1.175 215 c CA 0.748 57.107 56.329 0.049 0.000 1.434 215 c CB 0.572 43.103 42.510 0.036 0.000 2.005 215 c HN 2.705 nan 8.230 nan 0.000 0.471 216 A N 1.822 124.676 122.820 0.057 0.000 2.847 216 A HA -0.174 4.197 4.320 0.086 0.000 0.263 216 A C 0.271 177.884 177.584 0.047 0.000 1.391 216 A CA 0.981 53.053 52.037 0.058 0.000 0.866 216 A CB -1.587 17.438 19.000 0.042 0.000 1.057 216 A HN 0.856 nan 8.150 nan 0.000 0.673 217 Q N 0.063 119.891 119.800 0.047 0.000 2.299 217 Q HA 0.309 4.700 4.340 0.086 0.000 0.246 217 Q C 0.434 176.449 176.000 0.025 0.000 0.935 217 Q CA -0.202 55.620 55.803 0.033 0.000 0.887 217 Q CB 0.776 29.534 28.738 0.033 0.000 1.223 217 Q HN 0.606 nan 8.270 nan 0.000 0.439 218 K N 1.680 122.089 120.400 0.015 0.000 2.484 218 K HA -0.126 4.246 4.320 0.086 0.000 0.280 218 K C -0.304 176.285 176.600 -0.019 0.000 1.013 218 K CA 0.639 56.931 56.287 0.007 0.000 1.029 218 K CB -0.004 32.499 32.500 0.004 0.000 0.902 218 K HN 0.672 nan 8.250 nan 0.000 0.481 219 N N 1.792 120.477 118.700 -0.025 0.000 2.828 219 N HA -0.160 4.631 4.740 0.086 0.000 0.248 219 N C -1.228 174.182 175.510 -0.167 0.000 1.044 219 N CA 0.825 53.828 53.050 -0.077 0.000 0.851 219 N CB -0.301 38.138 38.487 -0.081 0.000 1.136 219 N HN 0.508 nan 8.380 nan 0.000 0.572 220 K N 0.027 120.365 120.400 -0.104 0.000 2.842 220 K HA 0.287 4.659 4.320 0.086 0.000 0.176 220 K C -2.602 174.037 176.600 0.065 0.000 1.080 220 K CA -1.221 54.994 56.287 -0.120 0.000 0.954 220 K CB 1.404 33.883 32.500 -0.035 0.000 1.203 220 K HN 0.143 nan 8.250 nan 0.000 0.611 221 P HA 0.078 nan 4.420 nan 0.000 0.274 221 P C 0.450 177.792 177.300 0.070 0.000 1.246 221 P CA -0.193 62.972 63.100 0.108 0.000 0.795 221 P CB 0.807 32.564 31.700 0.094 0.000 1.006 222 G N 0.054 108.855 108.800 0.003 0.000 2.491 222 G HA2 0.356 4.367 3.960 0.086 0.000 0.238 222 G HA3 0.356 4.367 3.960 0.086 0.000 0.238 222 G C -0.459 174.057 174.900 -0.640 0.000 1.277 222 G CA -0.289 44.622 45.100 -0.316 0.000 0.851 222 G HN 0.344 nan 8.290 nan 0.000 0.573 223 V N 2.081 121.298 119.914 -1.160 0.000 2.513 223 V HA 0.486 4.657 4.120 0.086 0.000 0.299 223 V C -0.928 174.369 176.094 -1.329 0.000 1.035 223 V CA -0.653 60.905 62.300 -1.236 0.000 0.889 223 V CB 1.118 31.795 31.823 -1.909 0.000 0.988 223 V HN 0.634 nan 8.190 nan 0.000 0.440 224 Y N 0.620 120.500 120.300 -0.701 0.000 2.462 224 Y HA 0.475 5.076 4.550 0.084 0.000 0.346 224 Y C 0.757 176.357 175.900 -0.500 0.000 0.976 224 Y CA -0.857 56.839 58.100 -0.673 0.000 1.044 224 Y CB 1.921 39.715 38.460 -1.110 0.000 1.230 224 Y HN 0.556 nan 8.280 nan 0.000 0.455 225 T N 2.709 117.232 114.554 -0.053 0.000 2.888 225 T HA 0.041 4.443 4.350 0.086 0.000 0.301 225 T C 0.080 174.915 174.700 0.225 0.000 1.001 225 T CA -0.378 61.772 62.100 0.082 0.000 1.147 225 T CB 0.149 69.050 68.868 0.056 0.000 0.931 225 T HN 0.398 nan 8.240 nan 0.000 0.541 226 K N 3.886 124.511 120.400 0.375 0.000 2.183 226 K HA 0.224 4.595 4.320 0.086 0.000 0.272 226 K C 1.008 177.874 176.600 0.442 0.000 1.113 226 K CA -0.332 56.256 56.287 0.501 0.000 0.949 226 K CB -0.146 32.599 32.500 0.409 0.000 1.365 226 K HN 0.388 nan 8.250 nan 0.000 0.420 227 V N 3.254 123.408 119.914 0.399 0.000 2.469 227 V HA -0.347 3.824 4.120 0.086 0.000 0.251 227 V C 2.324 178.594 176.094 0.292 0.000 1.064 227 V CA 1.873 64.395 62.300 0.370 0.000 1.066 227 V CB -0.960 31.008 31.823 0.241 0.000 0.667 227 V HN 1.004 nan 8.190 nan 0.000 0.461 228 c N 0.523 119.226 118.600 0.170 0.000 2.410 228 c HA -0.114 4.507 4.570 0.086 0.000 0.281 228 c C 2.346 176.454 174.090 0.031 0.000 1.318 228 c CA 0.697 57.074 56.329 0.080 0.000 1.776 228 c CB -1.681 40.844 42.510 0.026 0.000 1.942 228 c HN 0.573 nan 8.230 nan 0.000 0.508 229 N N 0.411 119.087 118.700 -0.042 0.000 2.453 229 N HA -0.026 4.765 4.740 0.086 0.000 0.183 229 N C 0.828 176.087 175.510 -0.419 0.000 1.041 229 N CA 1.214 54.083 53.050 -0.302 0.000 0.900 229 N CB -0.441 37.714 38.487 -0.553 0.000 0.961 229 N HN 0.783 nan 8.380 nan 0.000 0.443 230 Y N -1.292 119.092 120.300 0.140 0.000 2.481 230 Y HA 0.268 4.870 4.550 0.087 0.000 0.247 230 Y C 1.816 177.877 175.900 0.268 0.000 1.151 230 Y CA -0.287 57.964 58.100 0.252 0.000 1.238 230 Y CB 0.215 38.854 38.460 0.298 0.000 1.179 230 Y HN -0.205 nan 8.280 nan 0.000 0.524 231 V N -0.737 119.321 119.914 0.239 0.000 2.343 231 V HA -0.308 3.863 4.120 0.086 0.000 0.247 231 V C 2.468 178.630 176.094 0.113 0.000 1.051 231 V CA 2.327 64.716 62.300 0.148 0.000 1.036 231 V CB -0.630 31.241 31.823 0.079 0.000 0.654 231 V HN 0.464 nan 8.190 nan 0.000 0.451 232 S N -1.253 114.520 115.700 0.121 0.000 2.353 232 S HA -0.302 4.219 4.470 0.086 0.000 0.222 232 S C 1.676 176.356 174.600 0.133 0.000 1.035 232 S CA 2.317 60.576 58.200 0.098 0.000 1.025 232 S CB -0.506 62.752 63.200 0.096 0.000 0.902 232 S HN 0.748 nan 8.310 nan 0.000 0.440 233 W N 1.729 123.065 121.300 0.059 0.000 2.358 233 W HA -0.037 4.674 4.660 0.085 0.000 0.303 233 W C 1.766 178.286 176.519 0.002 0.000 1.208 233 W CA 1.427 58.807 57.345 0.057 0.000 1.274 233 W CB -0.560 29.003 29.460 0.172 0.000 1.138 233 W HN 0.320 nan 8.180 nan 0.000 0.515 234 I N 0.960 121.471 120.570 -0.098 0.000 2.163 234 I HA -0.360 3.861 4.170 0.086 0.000 0.243 234 I C 2.451 178.301 176.117 -0.446 0.000 1.085 234 I CA 1.868 62.910 61.300 -0.430 0.000 1.347 234 I CB -0.643 37.282 38.000 -0.126 0.000 1.044 234 I HN -0.054 nan 8.210 nan 0.000 0.408 235 K N 0.486 120.743 120.400 -0.238 0.000 2.057 235 K HA -0.251 4.120 4.320 0.086 0.000 0.207 235 K C 2.135 178.584 176.600 -0.251 0.000 1.049 235 K CA 1.866 58.022 56.287 -0.218 0.000 0.931 235 K CB -0.205 32.229 32.500 -0.110 0.000 0.714 235 K HN 0.426 nan 8.250 nan 0.000 0.440 236 Q N 0.300 119.968 119.800 -0.221 0.000 2.172 236 Q HA -0.050 4.342 4.340 0.086 0.000 0.200 236 Q C 1.720 177.553 176.000 -0.279 0.000 0.964 236 Q CA 1.829 57.520 55.803 -0.187 0.000 0.855 236 Q CB -0.590 28.091 28.738 -0.095 0.000 0.918 236 Q HN -0.012 nan 8.270 nan 0.000 0.444 237 T N 1.247 115.515 114.554 -0.476 0.000 2.708 237 T HA -0.035 4.366 4.350 0.086 0.000 0.266 237 T C 1.776 176.128 174.700 -0.580 0.000 1.037 237 T CA 1.482 63.239 62.100 -0.572 0.000 1.146 237 T CB -0.288 67.998 68.868 -0.970 0.000 0.865 237 T HN 0.259 nan 8.240 nan 0.000 0.435 238 I N 1.408 121.513 120.570 -0.774 0.000 2.208 238 I HA -0.206 4.015 4.170 0.086 0.000 0.245 238 I C 2.840 178.753 176.117 -0.339 0.000 1.097 238 I CA 1.119 61.905 61.300 -0.857 0.000 1.363 238 I CB -0.433 37.021 38.000 -0.910 0.000 1.051 238 I HN 0.194 nan 8.210 nan 0.000 0.413 239 A N -0.776 121.893 122.820 -0.252 0.000 2.070 239 A HA -0.130 4.242 4.320 0.086 0.000 0.220 239 A C 2.205 179.750 177.584 -0.065 0.000 1.159 239 A CA 1.849 53.812 52.037 -0.122 0.000 0.656 239 A CB -0.287 18.649 19.000 -0.107 0.000 0.800 239 A HN 0.385 nan 8.150 nan 0.000 0.453 240 S N -0.560 115.095 115.700 -0.076 0.000 2.650 240 S HA 0.232 4.753 4.470 0.086 0.000 0.240 240 S C 0.163 174.781 174.600 0.029 0.000 1.007 240 S CA -0.609 57.578 58.200 -0.022 0.000 0.984 240 S CB -0.004 63.176 63.200 -0.033 0.000 0.910 240 S HN 0.582 nan 8.310 nan 0.000 0.509 241 N N 0.000 118.751 118.700 0.085 0.000 1.763 241 N HA 0.000 4.791 4.740 0.086 0.000 0.220 241 N CA 0.000 53.182 53.050 0.220 0.000 0.885 241 N CB 0.000 38.672 38.487 0.308 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667