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 1s0r_1_A DATA FIRST_RESID 1 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.102 176.117 -0.024 0.000 1.063 1 I CA 0.000 61.289 61.300 -0.018 0.000 1.566 1 I CB 0.000 37.960 38.000 -0.067 0.000 1.214 2 V N 4.288 124.202 119.914 -0.001 0.000 2.427 2 V HA 0.689 4.808 4.120 -0.002 0.000 0.286 2 V C 1.146 177.243 176.094 0.005 0.000 1.034 2 V CA 0.611 62.908 62.300 -0.005 0.000 0.893 2 V CB 1.242 33.067 31.823 0.003 0.000 0.982 2 V HN 1.147 nan 8.190 nan 0.000 0.452 3 G N 3.546 112.343 108.800 -0.005 0.000 2.143 3 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.248 3 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.248 3 G C 0.479 175.390 174.900 0.018 0.000 0.991 3 G CA 0.226 45.322 45.100 -0.006 0.000 0.689 3 G HN 1.277 nan 8.290 nan 0.000 0.522 4 G N -0.644 108.172 108.800 0.027 0.000 2.695 4 G HA2 0.856 4.815 3.960 -0.002 0.000 0.213 4 G HA3 0.856 4.815 3.960 -0.002 0.000 0.213 4 G C -0.319 174.659 174.900 0.130 0.000 1.406 4 G CA -0.296 44.844 45.100 0.067 0.000 1.049 4 G HN 1.361 nan 8.290 nan 0.000 0.573 5 Y N -3.172 117.106 120.300 -0.037 0.000 2.588 5 Y HA 0.670 5.219 4.550 -0.000 0.000 0.343 5 Y C -0.230 175.641 175.900 -0.049 0.000 1.065 5 Y CA -1.453 56.625 58.100 -0.037 0.000 1.038 5 Y CB 0.563 39.005 38.460 -0.031 0.000 1.297 5 Y HN 0.402 nan 8.280 nan 0.000 0.467 6 T N 1.870 116.447 114.554 0.040 0.000 2.817 6 T HA 0.069 4.418 4.350 -0.002 0.000 0.295 6 T C 0.856 175.533 174.700 -0.039 0.000 0.958 6 T CA -0.125 61.948 62.100 -0.045 0.000 1.157 6 T CB 0.149 69.029 68.868 0.020 0.000 0.898 6 T HN 0.924 nan 8.240 nan 0.000 0.536 7 c N 2.828 121.305 118.600 -0.204 0.000 2.429 7 c HA 0.316 4.885 4.570 -0.002 0.000 0.277 7 c C 1.703 175.794 174.090 0.002 0.000 1.262 7 c CA 0.520 56.756 56.329 -0.155 0.000 1.733 7 c CB -1.627 40.741 42.510 -0.236 0.000 2.010 7 c HN 1.246 nan 8.230 nan 0.000 0.483 8 G N -0.744 108.045 108.800 -0.019 0.000 2.770 8 G HA2 0.405 4.364 3.960 -0.002 0.000 0.686 8 G HA3 0.405 4.364 3.960 -0.002 0.000 0.686 8 G C -0.521 174.371 174.900 -0.013 0.000 1.180 8 G CA -0.484 44.619 45.100 0.005 0.000 0.767 8 G HN 1.014 nan 8.290 nan 0.000 0.646 9 A N 1.433 124.256 122.820 0.005 0.000 2.524 9 A HA 0.564 4.883 4.320 -0.002 0.000 0.250 9 A C 1.345 178.931 177.584 0.003 0.000 1.078 9 A CA 1.135 53.180 52.037 0.014 0.000 0.761 9 A CB -0.527 18.489 19.000 0.027 0.000 1.012 9 A HN 2.173 nan 8.150 nan 0.000 0.500 10 N N 0.337 119.035 118.700 -0.003 0.000 2.741 10 N HA -0.228 4.512 4.740 -0.002 0.000 0.251 10 N C 0.738 176.227 175.510 -0.034 0.000 1.112 10 N CA 1.227 54.270 53.050 -0.013 0.000 0.750 10 N CB -1.623 36.868 38.487 0.007 0.000 1.119 10 N HN 0.950 nan 8.380 nan 0.000 0.561 11 T N -4.175 110.348 114.554 -0.050 0.000 3.100 11 T HA 0.212 4.561 4.350 -0.002 0.000 0.253 11 T C 0.533 175.177 174.700 -0.094 0.000 1.118 11 T CA 0.391 62.465 62.100 -0.044 0.000 1.058 11 T CB 0.447 69.305 68.868 -0.018 0.000 0.953 11 T HN 0.056 nan 8.240 nan 0.000 0.515 12 V N 3.500 123.294 119.914 -0.199 0.000 2.313 12 V HA 0.316 4.435 4.120 -0.002 0.000 0.262 12 V C -1.796 173.973 176.094 -0.543 0.000 1.011 12 V CA -1.552 60.481 62.300 -0.446 0.000 0.858 12 V CB 1.241 32.775 31.823 -0.482 0.000 1.104 12 V HN 0.183 nan 8.190 nan 0.000 0.456 13 P HA -0.066 nan 4.420 nan 0.000 0.236 13 P C 0.945 178.202 177.300 -0.071 0.000 1.177 13 P CA 0.769 63.794 63.100 -0.124 0.000 0.773 13 P CB 0.096 31.799 31.700 0.005 0.000 0.878 14 Y N -1.189 119.138 120.300 0.045 0.000 2.482 14 Y HA 0.358 4.907 4.550 -0.002 0.000 0.270 14 Y C 1.147 177.088 175.900 0.068 0.000 1.152 14 Y CA -1.013 57.120 58.100 0.055 0.000 1.292 14 Y CB -1.262 37.225 38.460 0.047 0.000 1.070 14 Y HN -0.159 nan 8.280 nan 0.000 0.528 15 Q N 2.806 122.464 119.800 -0.236 0.000 2.297 15 Q HA 0.405 4.745 4.340 -0.002 0.000 0.267 15 Q C -0.448 175.634 176.000 0.138 0.000 1.006 15 Q CA -0.464 55.315 55.803 -0.041 0.000 0.896 15 Q CB 1.200 29.809 28.738 -0.214 0.000 1.186 15 Q HN 0.351 nan 8.270 nan 0.000 0.392 16 V N 1.151 121.189 119.914 0.207 0.000 2.919 16 V HA 0.816 4.935 4.120 -0.002 0.000 0.316 16 V C -0.564 175.701 176.094 0.284 0.000 1.077 16 V CA -0.730 61.694 62.300 0.207 0.000 0.977 16 V CB 1.966 33.858 31.823 0.115 0.000 1.039 16 V HN 0.742 nan 8.190 nan 0.000 0.441 17 S N 3.350 119.120 115.700 0.116 0.000 2.451 17 S HA 0.686 5.155 4.470 -0.002 0.000 0.301 17 S C -0.619 173.873 174.600 -0.180 0.000 1.116 17 S CA -0.755 57.434 58.200 -0.019 0.000 1.093 17 S CB 0.533 63.519 63.200 -0.357 0.000 1.017 17 S HN 0.777 nan 8.310 nan 0.000 0.482 18 L N 5.216 126.210 121.223 -0.381 0.000 2.276 18 L HA 0.500 4.839 4.340 -0.002 0.000 0.286 18 L C 0.432 176.894 176.870 -0.680 0.000 1.061 18 L CA -0.610 53.886 54.840 -0.574 0.000 0.807 18 L CB 0.797 42.320 42.059 -0.892 0.000 1.177 18 L HN 0.633 nan 8.230 nan 0.000 0.429 19 N N 1.649 120.170 118.700 -0.298 0.000 2.296 19 N HA 0.269 5.008 4.740 -0.002 0.000 0.294 19 N C -0.590 174.843 175.510 -0.128 0.000 1.033 19 N CA -0.262 52.654 53.050 -0.224 0.000 0.839 19 N CB 2.173 40.466 38.487 -0.324 0.000 1.395 19 N HN 0.588 nan 8.380 nan 0.000 0.479 20 S N 1.413 116.927 115.700 -0.310 0.000 2.558 20 S HA 0.436 4.905 4.470 -0.002 0.000 0.238 20 S C 0.875 175.056 174.600 -0.698 0.000 1.183 20 S CA 0.143 58.058 58.200 -0.475 0.000 1.185 20 S CB -0.075 62.786 63.200 -0.565 0.000 1.003 20 S HN 0.922 nan 8.310 nan 0.000 0.478 21 G N 0.663 109.164 108.800 -0.500 0.000 2.218 21 G HA2 -0.126 3.833 3.960 -0.002 0.000 0.216 21 G HA3 -0.126 3.833 3.960 -0.002 0.000 0.216 21 G C -0.223 174.594 174.900 -0.139 0.000 0.994 21 G CA 0.218 45.150 45.100 -0.279 0.000 0.637 21 G HN 1.411 nan 8.290 nan 0.000 0.505 22 Y N -2.351 117.923 120.300 -0.044 0.000 2.662 22 Y HA 0.676 5.225 4.550 -0.002 0.000 0.334 22 Y C -0.374 175.528 175.900 0.003 0.000 1.185 22 Y CA -1.366 56.714 58.100 -0.033 0.000 1.074 22 Y CB 0.055 38.499 38.460 -0.027 0.000 1.330 22 Y HN 0.433 nan 8.280 nan 0.000 0.458 23 H N 2.387 121.461 119.070 0.008 0.000 2.964 23 H HA 0.279 4.834 4.556 -0.001 0.000 0.328 23 H C -0.034 175.390 175.328 0.161 0.000 1.030 23 H CA 0.636 56.633 56.048 -0.085 0.000 1.445 23 H CB 0.533 30.182 29.762 -0.187 0.000 1.449 23 H HN 0.672 nan 8.280 nan 0.000 0.581 24 F N 0.849 120.423 119.950 -0.626 0.000 2.880 24 F HA 0.439 4.965 4.527 -0.001 0.000 0.346 24 F C -0.587 174.968 175.800 -0.408 0.000 1.054 24 F CA -0.731 57.067 58.000 -0.337 0.000 1.151 24 F CB 0.012 38.984 39.000 -0.047 0.000 1.066 24 F HN 0.483 nan 8.300 nan 0.000 0.566 25 c N 0.650 118.543 118.600 -1.180 0.000 3.307 25 c HA 0.722 5.291 4.570 -0.002 0.000 0.333 25 c C 0.659 174.553 174.090 -0.326 0.000 1.291 25 c CA -0.616 55.382 56.329 -0.551 0.000 1.273 25 c CB 1.107 43.332 42.510 -0.475 0.000 1.580 25 c HN 0.719 nan 8.230 nan 0.000 0.481 26 G N 0.139 108.954 108.800 0.025 0.000 2.537 26 G HA2 0.793 4.752 3.960 -0.002 0.000 0.297 26 G HA3 0.793 4.752 3.960 -0.002 0.000 0.297 26 G C -0.142 174.783 174.900 0.042 0.000 1.310 26 G CA 0.280 45.471 45.100 0.151 0.000 1.027 26 G HN 1.488 nan 8.290 nan 0.000 0.505 27 G N -1.982 106.880 108.800 0.102 0.000 2.506 27 G HA2 0.516 4.475 3.960 -0.002 0.000 0.292 27 G HA3 0.516 4.475 3.960 -0.002 0.000 0.292 27 G C -1.388 173.603 174.900 0.151 0.000 1.425 27 G CA -0.316 44.840 45.100 0.094 0.000 0.788 27 G HN 0.871 nan 8.290 nan 0.000 0.490 28 S N -0.551 115.244 115.700 0.158 0.000 2.532 28 S HA 0.516 4.985 4.470 -0.002 0.000 0.299 28 S C -0.747 173.961 174.600 0.180 0.000 1.105 28 S CA -0.497 57.831 58.200 0.213 0.000 1.018 28 S CB 1.701 65.013 63.200 0.187 0.000 1.021 28 S HN 0.747 nan 8.310 nan 0.000 0.483 29 L N 4.882 126.227 121.223 0.204 0.000 2.361 29 L HA 0.427 4.766 4.340 -0.002 0.000 0.278 29 L C 0.574 177.534 176.870 0.149 0.000 1.113 29 L CA 0.328 55.269 54.840 0.168 0.000 0.849 29 L CB 0.119 42.275 42.059 0.161 0.000 1.155 29 L HN 0.818 nan 8.230 nan 0.000 0.452 30 I N 0.924 121.577 120.570 0.139 0.000 4.181 30 I HA 0.445 4.614 4.170 -0.002 0.000 0.331 30 I C -0.086 176.091 176.117 0.100 0.000 1.312 30 I CA -0.202 61.157 61.300 0.099 0.000 1.146 30 I CB 0.019 38.064 38.000 0.075 0.000 1.074 30 I HN 0.672 nan 8.210 nan 0.000 0.402 31 N N -0.019 118.766 118.700 0.141 0.000 3.308 31 N HA 0.097 4.836 4.740 -0.002 0.000 0.276 31 N C 0.413 176.003 175.510 0.133 0.000 1.533 31 N CA -0.024 53.103 53.050 0.129 0.000 0.878 31 N CB 0.477 39.043 38.487 0.132 0.000 1.566 31 N HN -0.094 nan 8.380 nan 0.000 0.546 32 S N -1.511 114.254 115.700 0.107 0.000 2.469 32 S HA -0.119 4.350 4.470 -0.002 0.000 0.238 32 S C 0.682 175.314 174.600 0.054 0.000 0.998 32 S CA 1.120 59.365 58.200 0.074 0.000 0.957 32 S CB -0.495 62.737 63.200 0.054 0.000 0.764 32 S HN 0.623 nan 8.310 nan 0.000 0.514 33 Q N -1.334 118.515 119.800 0.081 0.000 2.164 33 Q HA 0.295 4.634 4.340 -0.002 0.000 0.226 33 Q C -1.188 174.661 176.000 -0.252 0.000 0.813 33 Q CA -0.213 55.541 55.803 -0.082 0.000 0.978 33 Q CB 0.678 29.348 28.738 -0.113 0.000 1.149 33 Q HN 0.612 nan 8.270 nan 0.000 0.489 34 W N 0.319 121.623 121.300 0.007 0.000 2.998 34 W HA 0.546 5.205 4.660 -0.002 0.000 0.335 34 W C -0.906 175.623 176.519 0.018 0.000 1.110 34 W CA -0.627 56.719 57.345 0.002 0.000 1.230 34 W CB 1.510 30.958 29.460 -0.020 0.000 1.405 34 W HN -0.353 nan 8.180 nan 0.000 0.493 35 V N 3.345 123.418 119.914 0.266 0.000 2.680 35 V HA 0.520 4.639 4.120 -0.002 0.000 0.309 35 V C -0.801 175.413 176.094 0.201 0.000 1.052 35 V CA -1.172 61.239 62.300 0.185 0.000 0.908 35 V CB 1.862 33.750 31.823 0.109 0.000 1.001 35 V HN 0.312 nan 8.190 nan 0.000 0.431 36 V N 3.971 123.980 119.914 0.159 0.000 2.427 36 V HA 0.782 4.901 4.120 -0.002 0.000 0.286 36 V C 0.116 176.275 176.094 0.109 0.000 1.034 36 V CA 0.543 62.928 62.300 0.141 0.000 0.893 36 V CB 1.839 33.741 31.823 0.131 0.000 0.982 36 V HN 1.041 nan 8.190 nan 0.000 0.452 37 S N 4.388 120.141 115.700 0.088 0.000 2.903 37 S HA 0.876 5.345 4.470 -0.002 0.000 0.314 37 S C -0.488 174.109 174.600 -0.004 0.000 1.177 37 S CA -0.001 58.221 58.200 0.037 0.000 0.859 37 S CB 1.723 64.930 63.200 0.011 0.000 1.265 37 S HN 1.267 nan 8.310 nan 0.000 0.584 38 A N 0.645 123.418 122.820 -0.079 0.000 2.310 38 A HA 0.722 5.041 4.320 -0.002 0.000 0.299 38 A C 1.178 178.636 177.584 -0.211 0.000 1.147 38 A CA 0.164 52.111 52.037 -0.151 0.000 0.818 38 A CB 0.336 19.180 19.000 -0.261 0.000 1.096 38 A HN 1.321 nan 8.150 nan 0.000 0.495 39 A N 1.206 123.840 122.820 -0.310 0.000 1.978 39 A HA -0.171 4.148 4.320 -0.002 0.000 0.220 39 A C 1.742 179.088 177.584 -0.397 0.000 1.170 39 A CA 1.796 53.524 52.037 -0.515 0.000 0.636 39 A CB -0.967 17.269 19.000 -1.274 0.000 0.810 39 A HN 1.088 nan 8.150 nan 0.000 0.448 40 H N -2.168 116.758 119.070 -0.239 0.000 2.559 40 H HA -0.003 4.552 4.556 -0.002 0.000 0.273 40 H C 1.271 176.660 175.328 0.103 0.000 1.000 40 H CA 1.187 57.258 56.048 0.037 0.000 1.195 40 H CB -0.608 29.239 29.762 0.141 0.000 1.368 40 H HN 0.406 nan 8.280 nan 0.000 0.592 41 c N 1.148 119.625 118.600 -0.205 0.000 2.626 41 c HA 0.055 4.624 4.570 -0.002 0.000 0.266 41 c C 0.863 175.038 174.090 0.142 0.000 1.317 41 c CA -0.681 55.656 56.329 0.013 0.000 1.716 41 c CB -2.233 40.250 42.510 -0.045 0.000 1.819 41 c HN 0.569 nan 8.230 nan 0.000 0.578 42 Y N 4.135 124.443 120.300 0.014 0.000 2.712 42 Y HA 0.320 4.869 4.550 -0.002 0.000 0.333 42 Y C 0.437 176.332 175.900 -0.008 0.000 1.225 42 Y CA 0.396 58.509 58.100 0.021 0.000 1.499 42 Y CB 0.060 38.524 38.460 0.005 0.000 1.288 42 Y HN 0.500 nan 8.280 nan 0.000 0.575 43 K N 2.690 122.437 120.400 -1.087 0.000 2.607 43 K HA 0.546 4.865 4.320 -0.002 0.000 0.287 43 K C -1.246 174.845 176.600 -0.848 0.000 0.996 43 K CA -0.696 54.941 56.287 -1.084 0.000 0.876 43 K CB 0.721 32.818 32.500 -0.671 0.000 1.496 43 K HN 0.605 nan 8.250 nan 0.000 0.415 44 S N -0.396 114.978 115.700 -0.543 0.000 2.614 44 S HA 0.531 5.000 4.470 -0.002 0.000 0.265 44 S C 0.947 175.424 174.600 -0.205 0.000 1.303 44 S CA 0.245 58.298 58.200 -0.244 0.000 1.000 44 S CB 0.622 63.755 63.200 -0.111 0.000 0.935 44 S HN 1.709 nan 8.310 nan 0.000 0.551 45 G N 0.651 109.376 108.800 -0.126 0.000 2.225 45 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.264 45 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.264 45 G C -0.161 174.669 174.900 -0.117 0.000 1.060 45 G CA 0.091 45.120 45.100 -0.117 0.000 0.833 45 G HN 0.817 nan 8.290 nan 0.000 0.498 46 I N 0.144 120.667 120.570 -0.078 0.000 2.395 46 I HA 0.282 4.451 4.170 -0.002 0.000 0.289 46 I C 0.715 176.799 176.117 -0.054 0.000 1.023 46 I CA -0.215 61.072 61.300 -0.022 0.000 1.350 46 I CB 1.492 39.517 38.000 0.041 0.000 1.409 46 I HN 0.269 nan 8.210 nan 0.000 0.507 47 Q N 5.707 125.458 119.800 -0.081 0.000 2.307 47 Q HA 0.428 4.767 4.340 -0.002 0.000 0.262 47 Q C -1.390 174.537 176.000 -0.121 0.000 0.961 47 Q CA -0.701 55.038 55.803 -0.108 0.000 0.882 47 Q CB 1.938 30.579 28.738 -0.161 0.000 1.264 47 Q HN 0.489 nan 8.270 nan 0.000 0.446 48 V N 5.095 124.962 119.914 -0.078 0.000 2.461 48 V HA 0.362 4.481 4.120 -0.002 0.000 0.275 48 V C -0.047 176.030 176.094 -0.029 0.000 1.047 48 V CA -0.228 62.035 62.300 -0.061 0.000 0.955 48 V CB 1.174 32.982 31.823 -0.025 0.000 0.988 48 V HN 0.726 nan 8.190 nan 0.000 0.471 49 R N 5.631 126.103 120.500 -0.047 0.000 2.337 49 R HA 0.594 4.933 4.340 -0.002 0.000 0.319 49 R C -1.076 175.284 176.300 0.100 0.000 0.954 49 R CA -0.508 55.620 56.100 0.046 0.000 0.840 49 R CB 1.259 31.467 30.300 -0.153 0.000 1.164 49 R HN 0.594 nan 8.270 nan 0.000 0.472 50 L N 0.566 121.880 121.223 0.152 0.000 2.375 50 L HA 0.533 4.872 4.340 -0.002 0.000 0.268 50 L C 1.284 178.226 176.870 0.120 0.000 1.058 50 L CA -0.581 54.331 54.840 0.121 0.000 0.803 50 L CB 1.339 43.453 42.059 0.091 0.000 1.212 50 L HN 0.894 nan 8.230 nan 0.000 0.451 51 G N 0.116 108.977 108.800 0.102 0.000 2.153 51 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.252 51 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.252 51 G C 0.128 175.092 174.900 0.107 0.000 0.994 51 G CA -0.203 44.944 45.100 0.078 0.000 0.698 51 G HN 0.598 nan 8.290 nan 0.000 0.521 52 E N -0.314 119.989 120.200 0.171 0.000 2.301 52 E HA 0.433 4.782 4.350 -0.002 0.000 0.275 52 E C 0.709 177.492 176.600 0.305 0.000 1.030 52 E CA -0.084 56.436 56.400 0.200 0.000 0.852 52 E CB 1.741 31.508 29.700 0.113 0.000 1.060 52 E HN 0.320 nan 8.360 nan 0.000 0.401 53 D N 0.889 121.436 120.400 0.245 0.000 3.074 53 D HA -0.057 4.582 4.640 -0.002 0.000 0.227 53 D C -0.032 176.468 176.300 0.333 0.000 1.553 53 D CA -0.136 54.032 54.000 0.280 0.000 1.347 53 D CB 0.213 41.094 40.800 0.135 0.000 1.021 53 D HN 0.227 nan 8.370 nan 0.000 0.260 54 N N 1.186 119.993 118.700 0.177 0.000 2.416 54 N HA 0.038 4.777 4.740 -0.002 0.000 0.265 54 N C 1.154 176.680 175.510 0.028 0.000 1.195 54 N CA 0.017 53.142 53.050 0.126 0.000 0.943 54 N CB 0.495 39.030 38.487 0.080 0.000 1.115 54 N HN 0.431 nan 8.380 nan 0.000 0.481 55 I N 0.346 120.852 120.570 -0.107 0.000 3.291 55 I HA 0.055 4.224 4.170 -0.002 0.000 0.279 55 I C 0.567 176.605 176.117 -0.132 0.000 1.294 55 I CA 0.519 61.655 61.300 -0.273 0.000 1.428 55 I CB -0.078 37.517 38.000 -0.676 0.000 1.070 55 I HN 0.196 nan 8.210 nan 0.000 0.478 56 N N 0.744 119.415 118.700 -0.050 0.000 2.205 56 N HA 0.265 5.004 4.740 -0.002 0.000 0.201 56 N C -0.420 175.099 175.510 0.015 0.000 1.128 56 N CA 0.274 53.316 53.050 -0.014 0.000 0.867 56 N CB 1.684 40.171 38.487 -0.001 0.000 0.996 56 N HN 0.173 nan 8.380 nan 0.000 0.503 57 V N 1.051 120.981 119.914 0.027 0.000 2.686 57 V HA 0.327 4.446 4.120 -0.002 0.000 0.306 57 V C -0.073 176.049 176.094 0.048 0.000 1.065 57 V CA -0.902 61.419 62.300 0.036 0.000 0.894 57 V CB 2.712 34.555 31.823 0.032 0.000 1.004 57 V HN -0.299 nan 8.190 nan 0.000 0.424 58 V N 4.158 124.098 119.914 0.044 0.000 2.405 58 V HA 0.228 4.347 4.120 -0.002 0.000 0.264 58 V C 0.918 177.016 176.094 0.005 0.000 1.048 58 V CA 0.224 62.540 62.300 0.026 0.000 0.966 58 V CB 0.676 32.503 31.823 0.006 0.000 1.015 58 V HN 1.032 nan 8.190 nan 0.000 0.477 59 E N 3.367 123.570 120.200 0.005 0.000 2.473 59 E HA 0.292 4.641 4.350 -0.002 0.000 0.204 59 E C 1.569 178.163 176.600 -0.010 0.000 0.994 59 E CA 0.647 57.051 56.400 0.005 0.000 0.945 59 E CB 0.891 30.605 29.700 0.023 0.000 0.990 59 E HN 1.006 nan 8.360 nan 0.000 0.493 60 G N 1.250 110.031 108.800 -0.032 0.000 2.260 60 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.179 60 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.179 60 G C 0.589 175.460 174.900 -0.048 0.000 1.002 60 G CA -0.251 44.824 45.100 -0.043 0.000 0.677 60 G HN 0.100 nan 8.290 nan 0.000 0.486 61 N N 0.734 119.411 118.700 -0.038 0.000 2.177 61 N HA 0.184 4.923 4.740 -0.002 0.000 0.218 61 N C -0.023 175.461 175.510 -0.044 0.000 1.182 61 N CA 0.101 53.132 53.050 -0.031 0.000 0.882 61 N CB 0.863 39.349 38.487 -0.003 0.000 1.052 61 N HN 0.503 nan 8.380 nan 0.000 0.519 62 E N 1.148 121.293 120.200 -0.093 0.000 2.383 62 E HA 0.153 4.502 4.350 -0.002 0.000 0.264 62 E C -0.177 176.309 176.600 -0.190 0.000 1.050 62 E CA 0.429 56.752 56.400 -0.128 0.000 0.896 62 E CB 0.786 30.304 29.700 -0.303 0.000 0.982 62 E HN 0.065 nan 8.360 nan 0.000 0.424 63 Q N 1.702 121.458 119.800 -0.073 0.000 2.310 63 Q HA 0.377 4.716 4.340 -0.002 0.000 0.270 63 Q C -1.247 174.850 176.000 0.161 0.000 1.025 63 Q CA -0.635 55.139 55.803 -0.049 0.000 0.772 63 Q CB 1.257 29.996 28.738 0.001 0.000 1.253 63 Q HN 0.357 nan 8.270 nan 0.000 0.450 64 F N 3.395 123.326 119.950 -0.032 0.000 2.388 64 F HA 0.551 5.077 4.527 -0.002 0.000 0.358 64 F C -0.005 175.770 175.800 -0.041 0.000 1.122 64 F CA -1.277 56.697 58.000 -0.042 0.000 1.056 64 F CB 0.634 39.607 39.000 -0.046 0.000 1.155 64 F HN 0.339 nan 8.300 nan 0.000 0.461 65 I N 2.050 122.698 120.570 0.129 0.000 2.534 65 I HA 0.240 4.409 4.170 -0.002 0.000 0.288 65 I C -0.161 175.955 176.117 -0.001 0.000 1.077 65 I CA -0.546 60.780 61.300 0.044 0.000 1.051 65 I CB 2.126 40.135 38.000 0.016 0.000 1.234 65 I HN 0.319 nan 8.210 nan 0.000 0.425 66 S N 3.703 119.393 115.700 -0.016 0.000 2.576 66 S HA 0.461 4.930 4.470 -0.002 0.000 0.276 66 S C 0.393 174.958 174.600 -0.058 0.000 1.339 66 S CA -0.640 57.536 58.200 -0.040 0.000 1.039 66 S CB 1.199 64.376 63.200 -0.038 0.000 0.902 66 S HN 0.689 nan 8.310 nan 0.000 0.516 67 A N 1.927 124.710 122.820 -0.062 0.000 2.440 67 A HA 0.379 4.698 4.320 -0.002 0.000 0.251 67 A C 1.260 178.797 177.584 -0.078 0.000 1.089 67 A CA -0.178 51.812 52.037 -0.079 0.000 0.779 67 A CB 0.097 19.066 19.000 -0.053 0.000 1.022 67 A HN 0.918 nan 8.150 nan 0.000 0.492 68 S N 1.154 116.787 115.700 -0.111 0.000 2.470 68 S HA 0.200 4.669 4.470 -0.002 0.000 0.222 68 S C 0.523 175.083 174.600 -0.066 0.000 1.024 68 S CA 0.657 58.802 58.200 -0.091 0.000 0.931 68 S CB -0.028 63.102 63.200 -0.117 0.000 0.791 68 S HN 0.791 nan 8.310 nan 0.000 0.513 69 K N 0.311 120.663 120.400 -0.080 0.000 2.557 69 K HA 0.515 4.834 4.320 -0.002 0.000 0.261 69 K C -1.849 174.762 176.600 0.020 0.000 0.932 69 K CA -0.324 55.952 56.287 -0.019 0.000 0.829 69 K CB 1.992 34.481 32.500 -0.019 0.000 1.358 69 K HN 0.109 nan 8.250 nan 0.000 0.430 70 S N 3.033 118.798 115.700 0.107 0.000 2.513 70 S HA 0.620 5.089 4.470 -0.002 0.000 0.299 70 S C -0.783 173.928 174.600 0.186 0.000 1.087 70 S CA -0.706 57.599 58.200 0.175 0.000 1.012 70 S CB 0.937 64.287 63.200 0.251 0.000 1.044 70 S HN 0.473 nan 8.310 nan 0.000 0.485 71 I N 2.538 123.242 120.570 0.224 0.000 2.493 71 I HA 0.287 4.456 4.170 -0.002 0.000 0.279 71 I C -0.632 175.645 176.117 0.267 0.000 1.045 71 I CA -0.709 60.726 61.300 0.226 0.000 1.106 71 I CB 1.526 39.678 38.000 0.254 0.000 1.216 71 I HN 0.255 nan 8.210 nan 0.000 0.459 72 V N 5.068 125.066 119.914 0.140 0.000 2.715 72 V HA 0.031 4.150 4.120 -0.002 0.000 0.299 72 V C 0.829 176.999 176.094 0.127 0.000 1.054 72 V CA -0.240 62.112 62.300 0.085 0.000 1.077 72 V CB 0.743 32.533 31.823 -0.054 0.000 0.972 72 V HN 0.615 nan 8.190 nan 0.000 0.484 73 H N 7.677 126.699 119.070 -0.080 0.000 3.064 73 H HA 0.004 4.559 4.556 -0.002 0.000 0.329 73 H C -1.405 173.834 175.328 -0.148 0.000 1.020 73 H CA -0.832 54.990 56.048 -0.378 0.000 1.402 73 H CB 1.522 30.929 29.762 -0.591 0.000 1.379 73 H HN 0.421 nan 8.280 nan 0.000 0.594 74 P HA -0.104 nan 4.420 nan 0.000 0.218 74 P C 0.710 177.990 177.300 -0.034 0.000 1.148 74 P CA 1.087 64.060 63.100 -0.211 0.000 0.822 74 P CB 0.345 31.894 31.700 -0.253 0.000 0.784 75 S N -2.175 113.601 115.700 0.127 0.000 2.572 75 S HA 0.080 4.549 4.470 -0.002 0.000 0.228 75 S C 0.288 175.004 174.600 0.193 0.000 0.963 75 S CA -0.601 57.711 58.200 0.187 0.000 0.939 75 S CB -0.813 62.508 63.200 0.202 0.000 0.804 75 S HN 0.096 nan 8.310 nan 0.000 0.480 76 Y N 4.053 124.402 120.300 0.082 0.000 2.620 76 Y HA 0.194 4.744 4.550 -0.002 0.000 0.330 76 Y C 0.171 176.068 175.900 -0.006 0.000 1.186 76 Y CA -0.452 57.655 58.100 0.012 0.000 1.467 76 Y CB 0.183 38.649 38.460 0.009 0.000 1.262 76 Y HN 0.074 nan 8.280 nan 0.000 0.550 77 N N 3.705 122.051 118.700 -0.589 0.000 2.479 77 N HA 0.073 4.812 4.740 -0.002 0.000 0.261 77 N C 0.137 175.099 175.510 -0.914 0.000 0.979 77 N CA 0.271 52.961 53.050 -0.600 0.000 0.930 77 N CB 1.422 39.740 38.487 -0.282 0.000 1.172 77 N HN 0.771 nan 8.380 nan 0.000 0.499 78 S N 3.019 118.171 115.700 -0.914 0.000 2.515 78 S HA -0.007 4.462 4.470 -0.002 0.000 0.231 78 S C 1.096 175.515 174.600 -0.302 0.000 0.987 78 S CA 0.398 58.240 58.200 -0.596 0.000 0.936 78 S CB 0.066 63.112 63.200 -0.258 0.000 0.766 78 S HN 0.492 nan 8.310 nan 0.000 0.528 79 N N 2.195 120.725 118.700 -0.283 0.000 2.207 79 N HA -0.031 4.708 4.740 -0.002 0.000 0.182 79 N C 1.913 177.262 175.510 -0.268 0.000 1.020 79 N CA 2.013 54.930 53.050 -0.222 0.000 0.858 79 N CB -0.707 37.676 38.487 -0.174 0.000 0.991 79 N HN 0.806 nan 8.380 nan 0.000 0.427 80 T N -1.553 112.835 114.554 -0.276 0.000 3.037 80 T HA 0.257 4.606 4.350 -0.002 0.000 0.251 80 T C 1.041 175.530 174.700 -0.353 0.000 1.079 80 T CA -0.086 61.835 62.100 -0.298 0.000 1.067 80 T CB 0.075 68.828 68.868 -0.193 0.000 0.948 80 T HN 0.177 nan 8.240 nan 0.000 0.496 81 L N -0.016 121.040 121.223 -0.278 0.000 4.232 81 L HA -0.172 4.168 4.340 -0.002 0.000 0.415 81 L C 0.122 177.021 176.870 0.048 0.000 1.168 81 L CA 0.099 54.887 54.840 -0.087 0.000 0.966 81 L CB -2.482 39.453 42.059 -0.206 0.000 2.052 81 L HN 0.371 nan 8.230 nan 0.000 0.887 82 N N 2.219 120.908 118.700 -0.018 0.000 2.492 82 N HA 0.104 4.844 4.740 -0.002 0.000 0.262 82 N C 0.716 176.286 175.510 0.100 0.000 1.202 82 N CA 0.655 53.731 53.050 0.045 0.000 0.926 82 N CB 0.275 38.761 38.487 -0.001 0.000 1.078 82 N HN 0.250 nan 8.380 nan 0.000 0.454 83 N N 1.129 119.880 118.700 0.085 0.000 2.756 83 N HA -0.221 4.518 4.740 -0.002 0.000 0.248 83 N C -1.306 174.178 175.510 -0.044 0.000 1.062 83 N CA 0.411 53.417 53.050 -0.074 0.000 0.696 83 N CB -1.068 37.308 38.487 -0.185 0.000 0.946 83 N HN 0.646 nan 8.380 nan 0.000 0.548 84 D N 1.347 121.759 120.400 0.019 0.000 2.551 84 D HA 0.431 5.070 4.640 -0.002 0.000 0.223 84 D C 0.012 176.208 176.300 -0.175 0.000 1.144 84 D CA 0.080 54.081 54.000 0.002 0.000 1.025 84 D CB -0.200 40.717 40.800 0.194 0.000 1.085 84 D HN 0.503 nan 8.370 nan 0.000 0.506 85 I N 2.301 122.696 120.570 -0.292 0.000 2.752 85 I HA 0.408 4.577 4.170 -0.002 0.000 0.295 85 I C -1.562 174.512 176.117 -0.072 0.000 1.219 85 I CA -0.887 60.282 61.300 -0.219 0.000 1.030 85 I CB 1.518 39.264 38.000 -0.425 0.000 1.259 85 I HN 0.194 nan 8.210 nan 0.000 0.423 86 M N 6.620 126.272 119.600 0.086 0.000 2.520 86 M HA 0.583 5.062 4.480 -0.002 0.000 0.283 86 M C -2.337 174.123 176.300 0.267 0.000 1.237 86 M CA -0.793 54.634 55.300 0.212 0.000 0.885 86 M CB 2.371 35.038 32.600 0.112 0.000 1.727 86 M HN 0.424 nan 8.290 nan 0.000 0.468 87 L N 3.110 124.522 121.223 0.316 0.000 2.334 87 L HA 0.699 5.038 4.340 -0.002 0.000 0.276 87 L C -1.071 176.000 176.870 0.334 0.000 1.014 87 L CA -0.732 54.289 54.840 0.302 0.000 0.815 87 L CB 2.137 44.314 42.059 0.196 0.000 1.268 87 L HN 0.697 nan 8.230 nan 0.000 0.428 88 I N 2.984 123.733 120.570 0.299 0.000 2.447 88 I HA 0.343 4.512 4.170 -0.002 0.000 0.287 88 I C -0.355 175.687 176.117 -0.126 0.000 1.023 88 I CA -0.595 60.769 61.300 0.107 0.000 1.083 88 I CB 1.962 39.999 38.000 0.062 0.000 1.245 88 I HN 0.493 nan 8.210 nan 0.000 0.434 89 K N 6.776 126.878 120.400 -0.496 0.000 2.156 89 K HA 0.584 4.903 4.320 -0.002 0.000 0.271 89 K C -0.916 175.392 176.600 -0.487 0.000 0.995 89 K CA -0.584 55.103 56.287 -1.000 0.000 0.890 89 K CB 1.108 32.804 32.500 -1.340 0.000 1.073 89 K HN 0.551 nan 8.250 nan 0.000 0.454 90 L N 4.681 125.651 121.223 -0.422 0.000 2.371 90 L HA 0.189 4.528 4.340 -0.002 0.000 0.272 90 L C 1.402 178.151 176.870 -0.202 0.000 1.124 90 L CA -0.279 54.424 54.840 -0.228 0.000 0.816 90 L CB 0.997 42.964 42.059 -0.153 0.000 1.129 90 L HN 0.727 nan 8.230 nan 0.000 0.448 91 K N 0.796 121.119 120.400 -0.129 0.000 2.209 91 K HA -0.075 4.244 4.320 -0.002 0.000 0.204 91 K C 0.485 177.038 176.600 -0.079 0.000 1.048 91 K CA 1.001 57.230 56.287 -0.097 0.000 0.940 91 K CB 0.120 32.582 32.500 -0.064 0.000 0.729 91 K HN 0.779 nan 8.250 nan 0.000 0.451 92 S N -1.113 114.546 115.700 -0.070 0.000 2.595 92 S HA 0.636 5.105 4.470 -0.002 0.000 0.281 92 S C -0.812 173.759 174.600 -0.049 0.000 1.117 92 S CA -1.211 56.959 58.200 -0.049 0.000 0.873 92 S CB 2.064 65.246 63.200 -0.030 0.000 1.108 92 S HN 0.106 nan 8.310 nan 0.000 0.477 93 A N 1.257 124.058 122.820 -0.032 0.000 2.440 93 A HA 0.692 5.011 4.320 -0.002 0.000 0.251 93 A C 0.787 178.367 177.584 -0.006 0.000 1.089 93 A CA -0.100 51.926 52.037 -0.018 0.000 0.779 93 A CB -0.586 18.414 19.000 -0.001 0.000 1.022 93 A HN 1.677 nan 8.150 nan 0.000 0.492 94 A N 2.364 125.186 122.820 0.003 0.000 2.483 94 A HA 0.452 4.771 4.320 -0.002 0.000 0.238 94 A C 0.853 178.446 177.584 0.016 0.000 1.070 94 A CA 0.452 52.497 52.037 0.014 0.000 0.770 94 A CB 0.019 19.037 19.000 0.029 0.000 1.008 94 A HN 1.317 nan 8.150 nan 0.000 0.497 95 S N 1.687 117.394 115.700 0.012 0.000 2.439 95 S HA 0.467 4.936 4.470 -0.002 0.000 0.282 95 S C -0.279 174.333 174.600 0.019 0.000 1.170 95 S CA -0.499 57.708 58.200 0.012 0.000 1.054 95 S CB -0.714 62.487 63.200 0.002 0.000 0.956 95 S HN 0.474 nan 8.310 nan 0.000 0.490 96 L N 6.815 128.053 121.223 0.025 0.000 2.289 96 L HA 0.605 4.944 4.340 -0.002 0.000 0.285 96 L C 0.447 177.333 176.870 0.027 0.000 1.049 96 L CA -0.656 54.204 54.840 0.033 0.000 0.804 96 L CB 0.743 42.826 42.059 0.040 0.000 1.195 96 L HN 0.758 nan 8.230 nan 0.000 0.428 97 N N 0.046 118.763 118.700 0.029 0.000 3.277 97 N HA 0.076 4.815 4.740 -0.002 0.000 0.278 97 N C 0.199 175.726 175.510 0.028 0.000 1.544 97 N CA -0.291 52.773 53.050 0.023 0.000 0.869 97 N CB 1.128 39.624 38.487 0.016 0.000 1.584 97 N HN 0.389 nan 8.380 nan 0.000 0.564 98 S N -0.318 115.396 115.700 0.024 0.000 2.447 98 S HA -0.032 4.437 4.470 -0.002 0.000 0.233 98 S C 1.292 175.908 174.600 0.027 0.000 1.006 98 S CA 0.561 58.777 58.200 0.028 0.000 0.957 98 S CB -0.298 62.915 63.200 0.022 0.000 0.773 98 S HN 0.551 nan 8.310 nan 0.000 0.507 99 R N 0.074 120.587 120.500 0.022 0.000 2.265 99 R HA 0.329 4.668 4.340 -0.002 0.000 0.194 99 R C -0.615 175.699 176.300 0.023 0.000 0.931 99 R CA 0.203 56.313 56.100 0.017 0.000 1.032 99 R CB 0.531 30.840 30.300 0.013 0.000 0.980 99 R HN 0.268 nan 8.270 nan 0.000 0.497 100 V N 1.111 121.044 119.914 0.033 0.000 2.409 100 V HA 0.658 4.777 4.120 -0.002 0.000 0.290 100 V C -0.723 175.408 176.094 0.062 0.000 1.017 100 V CA -0.766 61.562 62.300 0.046 0.000 0.841 100 V CB 1.417 33.265 31.823 0.042 0.000 1.003 100 V HN 0.186 nan 8.190 nan 0.000 0.426 101 A N 3.447 126.321 122.820 0.089 0.000 2.574 101 A HA 0.882 5.201 4.320 -0.002 0.000 0.297 101 A C -0.137 177.539 177.584 0.154 0.000 1.062 101 A CA -0.363 51.738 52.037 0.107 0.000 0.686 101 A CB 1.940 21.005 19.000 0.107 0.000 1.285 101 A HN 0.971 nan 8.150 nan 0.000 0.403 102 S N 0.383 116.158 115.700 0.124 0.000 2.603 102 S HA 0.635 5.104 4.470 -0.002 0.000 0.268 102 S C -0.100 174.562 174.600 0.103 0.000 1.317 102 S CA -0.227 58.048 58.200 0.124 0.000 1.012 102 S CB 0.843 64.095 63.200 0.087 0.000 0.926 102 S HN 1.302 nan 8.310 nan 0.000 0.539 103 I N 1.139 121.729 120.570 0.033 0.000 2.441 103 I HA 0.433 4.602 4.170 -0.002 0.000 0.295 103 I C -0.035 176.031 176.117 -0.085 0.000 0.994 103 I CA -0.148 61.072 61.300 -0.134 0.000 1.144 103 I CB 1.781 39.468 38.000 -0.522 0.000 1.314 103 I HN 0.785 nan 8.210 nan 0.000 0.445 104 S N 6.571 122.221 115.700 -0.082 0.000 2.572 104 S HA 0.410 4.879 4.470 -0.002 0.000 0.279 104 S C -0.032 174.538 174.600 -0.050 0.000 1.341 104 S CA -0.457 57.714 58.200 -0.048 0.000 1.043 104 S CB 0.267 63.443 63.200 -0.039 0.000 0.887 104 S HN 0.468 nan 8.310 nan 0.000 0.516 105 L N 4.046 125.256 121.223 -0.022 0.000 2.436 105 L HA 0.338 4.678 4.340 -0.002 0.000 0.265 105 L C -1.882 174.983 176.870 -0.008 0.000 1.168 105 L CA -1.946 52.891 54.840 -0.005 0.000 0.815 105 L CB 0.057 42.121 42.059 0.009 0.000 1.109 105 L HN 0.385 nan 8.230 nan 0.000 0.462 106 P HA 0.090 nan 4.420 nan 0.000 0.274 106 P C 0.125 177.423 177.300 -0.002 0.000 1.231 106 P CA -0.333 62.763 63.100 -0.006 0.000 0.790 106 P CB 0.821 32.521 31.700 -0.001 0.000 0.951 107 T N -2.678 111.869 114.554 -0.011 0.000 3.014 107 T HA 0.193 4.542 4.350 -0.002 0.000 0.250 107 T C 0.480 175.173 174.700 -0.013 0.000 1.060 107 T CA 0.102 62.197 62.100 -0.010 0.000 1.040 107 T CB -0.091 68.769 68.868 -0.012 0.000 0.971 107 T HN 0.354 nan 8.240 nan 0.000 0.497 108 S N 0.143 115.831 115.700 -0.020 0.000 2.546 108 S HA 0.565 5.034 4.470 -0.002 0.000 0.274 108 S C -0.336 174.241 174.600 -0.037 0.000 1.121 108 S CA -0.936 57.248 58.200 -0.027 0.000 0.887 108 S CB 1.277 64.460 63.200 -0.030 0.000 1.094 108 S HN 0.465 nan 8.310 nan 0.000 0.474 109 c N 2.365 120.938 118.600 -0.044 0.000 2.689 109 c HA 0.671 5.240 4.570 -0.002 0.000 0.409 109 c C 1.306 175.337 174.090 -0.099 0.000 1.293 109 c CA -0.450 55.838 56.329 -0.069 0.000 2.136 109 c CB -0.607 41.864 42.510 -0.066 0.000 2.719 109 c HN 0.955 nan 8.230 nan 0.000 0.644 110 A N 2.554 125.280 122.820 -0.156 0.000 2.293 110 A HA 0.622 4.941 4.320 -0.002 0.000 0.302 110 A C 0.170 177.637 177.584 -0.195 0.000 1.119 110 A CA -0.132 51.798 52.037 -0.179 0.000 0.823 110 A CB 0.357 19.214 19.000 -0.238 0.000 1.097 110 A HN 0.882 nan 8.150 nan 0.000 0.491 111 S N 0.266 115.878 115.700 -0.148 0.000 2.617 111 S HA 0.612 5.081 4.470 -0.002 0.000 0.283 111 S C 0.511 175.035 174.600 -0.128 0.000 1.189 111 S CA -0.092 58.036 58.200 -0.120 0.000 1.036 111 S CB 1.479 64.632 63.200 -0.078 0.000 1.014 111 S HN 1.335 nan 8.310 nan 0.000 0.522 112 A N 0.845 123.607 122.820 -0.097 0.000 2.565 112 A HA 0.454 4.773 4.320 -0.002 0.000 0.237 112 A C 1.518 179.062 177.584 -0.066 0.000 1.053 112 A CA 0.577 52.569 52.037 -0.074 0.000 0.755 112 A CB -1.140 17.835 19.000 -0.040 0.000 0.980 112 A HN 1.848 nan 8.150 nan 0.000 0.506 113 G N 1.657 110.417 108.800 -0.066 0.000 2.234 113 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.235 113 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.235 113 G C 0.515 175.379 174.900 -0.061 0.000 0.997 113 G CA 0.386 45.452 45.100 -0.057 0.000 0.623 113 G HN 1.324 nan 8.290 nan 0.000 0.514 114 T N 3.171 117.678 114.554 -0.079 0.000 2.908 114 T HA 0.383 4.732 4.350 -0.002 0.000 0.301 114 T C 0.335 174.993 174.700 -0.070 0.000 1.019 114 T CA 0.339 62.393 62.100 -0.078 0.000 1.152 114 T CB 1.110 69.913 68.868 -0.108 0.000 0.966 114 T HN 0.299 nan 8.240 nan 0.000 0.540 115 Q N 1.605 121.378 119.800 -0.045 0.000 2.261 115 Q HA 0.390 4.729 4.340 -0.002 0.000 0.252 115 Q C -0.465 175.522 176.000 -0.023 0.000 0.915 115 Q CA -0.142 55.645 55.803 -0.026 0.000 0.915 115 Q CB 1.212 29.949 28.738 -0.002 0.000 1.204 115 Q HN 0.750 nan 8.270 nan 0.000 0.421 116 c N 1.824 120.415 118.600 -0.015 0.000 3.044 116 c HA 0.636 5.205 4.570 -0.002 0.000 0.315 116 c C -0.658 173.446 174.090 0.024 0.000 1.320 116 c CA -0.877 55.446 56.329 -0.010 0.000 1.582 116 c CB 1.527 44.012 42.510 -0.043 0.000 2.039 116 c HN 0.761 nan 8.230 nan 0.000 0.466 117 L N 2.159 123.405 121.223 0.037 0.000 2.325 117 L HA 0.728 5.067 4.340 -0.002 0.000 0.281 117 L C -0.870 176.024 176.870 0.039 0.000 1.004 117 L CA -0.035 54.843 54.840 0.063 0.000 0.823 117 L CB 0.486 42.604 42.059 0.099 0.000 1.236 117 L HN 0.576 nan 8.230 nan 0.000 0.415 118 I N 4.138 124.716 120.570 0.013 0.000 2.441 118 I HA 0.660 4.829 4.170 -0.002 0.000 0.295 118 I C -0.276 175.818 176.117 -0.038 0.000 0.994 118 I CA -0.388 60.913 61.300 0.001 0.000 1.144 118 I CB 1.930 39.931 38.000 0.001 0.000 1.314 118 I HN 0.730 nan 8.210 nan 0.000 0.445 119 S N 3.191 118.863 115.700 -0.048 0.000 2.579 119 S HA 1.003 5.472 4.470 -0.002 0.000 0.272 119 S C -0.535 173.962 174.600 -0.173 0.000 1.141 119 S CA -0.696 57.403 58.200 -0.168 0.000 0.843 119 S CB 2.494 65.553 63.200 -0.235 0.000 1.122 119 S HN 1.154 nan 8.310 nan 0.000 0.468 120 G N -0.273 108.330 108.800 -0.328 0.000 2.313 120 G HA2 0.375 4.334 3.960 -0.002 0.000 0.296 120 G HA3 0.375 4.334 3.960 -0.002 0.000 0.296 120 G C -1.467 173.202 174.900 -0.386 0.000 1.356 120 G CA -0.788 44.138 45.100 -0.291 0.000 0.833 120 G HN 0.649 nan 8.290 nan 0.000 0.552 121 W N 1.203 122.453 121.300 -0.083 0.000 3.067 121 W HA 0.406 5.065 4.660 -0.001 0.000 0.417 121 W C 1.060 177.593 176.519 0.023 0.000 1.029 121 W CA -0.135 57.115 57.345 -0.158 0.000 1.992 121 W CB 0.828 29.982 29.460 -0.510 0.000 1.122 121 W HN 0.806 nan 8.180 nan 0.000 0.681 122 G N 1.228 110.184 108.800 0.260 0.000 2.653 122 G HA2 -0.065 3.894 3.960 -0.002 0.000 0.265 122 G HA3 -0.065 3.894 3.960 -0.002 0.000 0.265 122 G C 0.065 175.006 174.900 0.068 0.000 1.237 122 G CA -0.398 44.878 45.100 0.294 0.000 0.946 122 G HN -0.042 nan 8.290 nan 0.000 0.522 123 N N -0.855 117.745 118.700 -0.167 0.000 2.356 123 N HA -0.023 4.716 4.740 -0.002 0.000 0.252 123 N C 1.516 176.887 175.510 -0.232 0.000 1.241 123 N CA 0.810 53.521 53.050 -0.566 0.000 0.861 123 N CB 0.924 39.086 38.487 -0.541 0.000 1.075 123 N HN 0.479 nan 8.380 nan 0.000 0.461 124 T N -0.689 113.735 114.554 -0.215 0.000 3.069 124 T HA 0.217 4.566 4.350 -0.002 0.000 0.252 124 T C 0.299 174.948 174.700 -0.085 0.000 1.053 124 T CA 0.108 62.144 62.100 -0.107 0.000 0.964 124 T CB 0.157 68.981 68.868 -0.073 0.000 1.005 124 T HN 0.241 nan 8.240 nan 0.000 0.532 125 K N 0.995 121.330 120.400 -0.109 0.000 2.208 125 K HA 0.572 4.891 4.320 -0.002 0.000 0.247 125 K C 0.770 177.340 176.600 -0.051 0.000 0.953 125 K CA -0.588 55.660 56.287 -0.066 0.000 0.837 125 K CB 2.066 34.528 32.500 -0.063 0.000 1.131 125 K HN -0.055 nan 8.250 nan 0.000 0.431 126 S N 0.989 116.675 115.700 -0.022 0.000 2.426 126 S HA -0.132 4.338 4.470 -0.002 0.000 0.220 126 S C 0.437 175.036 174.600 -0.002 0.000 1.040 126 S CA 1.679 59.877 58.200 -0.003 0.000 1.094 126 S CB -0.013 63.192 63.200 0.007 0.000 1.072 126 S HN 0.743 nan 8.310 nan 0.000 0.415 127 S N -0.501 115.200 115.700 0.002 0.000 2.855 127 S HA 0.497 4.966 4.470 -0.002 0.000 0.140 127 S C -0.201 174.406 174.600 0.012 0.000 1.025 127 S CA -0.365 57.841 58.200 0.009 0.000 1.053 127 S CB 0.196 63.412 63.200 0.026 0.000 1.695 127 S HN 1.049 nan 8.310 nan 0.000 0.502 128 G N 1.379 110.182 108.800 0.005 0.000 3.106 128 G HA2 -0.015 3.944 3.960 -0.002 0.000 0.352 128 G HA3 -0.015 3.944 3.960 -0.002 0.000 0.352 128 G C -0.370 174.516 174.900 -0.023 0.000 0.563 128 G CA -0.040 45.056 45.100 -0.008 0.000 0.945 128 G HN 0.890 nan 8.290 nan 0.000 0.470 129 T N 1.420 115.963 114.554 -0.018 0.000 2.949 129 T HA 0.657 5.006 4.350 -0.002 0.000 0.300 129 T C -0.368 174.308 174.700 -0.041 0.000 0.988 129 T CA 0.156 62.233 62.100 -0.039 0.000 0.993 129 T CB 1.813 70.717 68.868 0.059 0.000 0.984 129 T HN 1.297 nan 8.240 nan 0.000 0.442 130 S N 2.913 118.517 115.700 -0.159 0.000 2.649 130 S HA 0.586 5.055 4.470 -0.002 0.000 0.274 130 S C -1.845 172.630 174.600 -0.207 0.000 1.176 130 S CA -0.574 57.577 58.200 -0.080 0.000 0.988 130 S CB 0.544 63.716 63.200 -0.047 0.000 1.071 130 S HN 0.556 nan 8.310 nan 0.000 0.478 131 Y N 4.834 125.165 120.300 0.051 0.000 2.331 131 Y HA 0.505 5.055 4.550 -0.001 0.000 0.338 131 Y C -1.678 174.261 175.900 0.066 0.000 0.992 131 Y CA -1.518 56.622 58.100 0.067 0.000 1.121 131 Y CB 1.310 39.816 38.460 0.077 0.000 1.184 131 Y HN 0.500 nan 8.280 nan 0.000 0.469 132 P HA 0.183 nan 4.420 nan 0.000 0.279 132 P C -0.488 176.935 177.300 0.206 0.000 1.252 132 P CA -0.298 62.892 63.100 0.149 0.000 0.811 132 P CB 1.876 33.636 31.700 0.100 0.000 1.035 133 D N -0.517 119.982 120.400 0.166 0.000 2.262 133 D HA 0.021 4.660 4.640 -0.002 0.000 0.212 133 D C 0.857 177.326 176.300 0.281 0.000 0.964 133 D CA 0.824 54.922 54.000 0.163 0.000 0.875 133 D CB 0.251 41.108 40.800 0.094 0.000 0.996 133 D HN 0.269 nan 8.370 nan 0.000 0.497 134 V N -0.167 119.886 119.914 0.233 0.000 2.973 134 V HA 0.403 4.522 4.120 -0.002 0.000 0.314 134 V C 0.104 176.226 176.094 0.047 0.000 1.066 134 V CA -1.192 61.242 62.300 0.223 0.000 1.021 134 V CB 1.635 33.515 31.823 0.094 0.000 1.076 134 V HN -0.120 nan 8.190 nan 0.000 0.462 135 L N 3.202 124.333 121.223 -0.154 0.000 2.416 135 L HA 0.416 4.755 4.340 -0.002 0.000 0.272 135 L C 0.216 176.804 176.870 -0.471 0.000 1.161 135 L CA 0.592 54.987 54.840 -0.740 0.000 0.845 135 L CB 0.013 41.621 42.059 -0.753 0.000 1.119 135 L HN 0.760 nan 8.230 nan 0.000 0.464 136 K N 3.946 124.047 120.400 -0.499 0.000 2.156 136 K HA 0.559 4.878 4.320 -0.002 0.000 0.250 136 K C -1.103 175.232 176.600 -0.442 0.000 0.955 136 K CA -0.451 55.607 56.287 -0.381 0.000 0.855 136 K CB 1.718 34.068 32.500 -0.250 0.000 1.101 136 K HN 0.596 nan 8.250 nan 0.000 0.434 137 c N 1.436 119.689 118.600 -0.578 0.000 2.802 137 c HA 0.670 5.239 4.570 -0.002 0.000 0.307 137 c C -1.160 172.624 174.090 -0.510 0.000 1.222 137 c CA -0.806 55.134 56.329 -0.649 0.000 1.580 137 c CB 1.481 43.347 42.510 -1.072 0.000 2.119 137 c HN 0.753 nan 8.230 nan 0.000 0.479 138 L N 2.632 123.756 121.223 -0.165 0.000 2.505 138 L HA 0.509 4.848 4.340 -0.002 0.000 0.266 138 L C -0.929 176.045 176.870 0.173 0.000 0.954 138 L CA -0.179 54.712 54.840 0.084 0.000 0.852 138 L CB 1.144 43.253 42.059 0.084 0.000 1.282 138 L HN 0.624 nan 8.230 nan 0.000 0.403 139 K N 4.048 124.615 120.400 0.279 0.000 2.258 139 K HA 0.849 5.169 4.320 -0.002 0.000 0.284 139 K C -0.796 175.951 176.600 0.246 0.000 1.051 139 K CA -0.239 56.175 56.287 0.212 0.000 0.923 139 K CB 1.455 34.066 32.500 0.185 0.000 1.046 139 K HN 0.731 nan 8.250 nan 0.000 0.474 140 A N 4.295 127.196 122.820 0.135 0.000 2.574 140 A HA 0.595 4.914 4.320 -0.002 0.000 0.297 140 A C -2.840 174.688 177.584 -0.094 0.000 1.062 140 A CA -1.452 50.601 52.037 0.027 0.000 0.686 140 A CB 1.646 20.662 19.000 0.026 0.000 1.285 140 A HN 0.444 nan 8.150 nan 0.000 0.403 141 P HA 0.526 nan 4.420 nan 0.000 0.287 141 P C -0.533 176.691 177.300 -0.125 0.000 1.270 141 P CA -0.391 62.617 63.100 -0.152 0.000 0.844 141 P CB 0.919 32.519 31.700 -0.166 0.000 1.068 142 I N 2.041 122.561 120.570 -0.083 0.000 2.648 142 I HA 0.055 4.224 4.170 -0.002 0.000 0.284 142 I C 0.877 176.977 176.117 -0.029 0.000 1.153 142 I CA -0.015 61.264 61.300 -0.034 0.000 1.426 142 I CB -0.043 37.861 38.000 -0.159 0.000 1.381 142 I HN 0.123 nan 8.210 nan 0.000 0.571 143 L N 5.176 126.419 121.223 0.033 0.000 2.375 143 L HA 0.312 4.651 4.340 -0.002 0.000 0.268 143 L C 0.675 177.566 176.870 0.034 0.000 1.058 143 L CA -0.658 54.193 54.840 0.019 0.000 0.803 143 L CB 1.470 43.549 42.059 0.034 0.000 1.212 143 L HN 0.698 nan 8.230 nan 0.000 0.451 144 S N -0.938 114.772 115.700 0.017 0.000 2.563 144 S HA -0.076 4.393 4.470 -0.002 0.000 0.284 144 S C 0.647 175.275 174.600 0.046 0.000 1.331 144 S CA -0.368 57.845 58.200 0.021 0.000 1.047 144 S CB 0.965 64.172 63.200 0.012 0.000 0.859 144 S HN 0.756 nan 8.310 nan 0.000 0.514 145 D N 2.136 122.565 120.400 0.047 0.000 2.133 145 D HA -0.181 4.458 4.640 -0.002 0.000 0.195 145 D C 2.170 178.506 176.300 0.060 0.000 0.997 145 D CA 2.165 56.203 54.000 0.065 0.000 0.840 145 D CB -0.437 40.395 40.800 0.054 0.000 0.947 145 D HN 0.709 nan 8.370 nan 0.000 0.452 146 S N -1.145 114.580 115.700 0.042 0.000 2.368 146 S HA -0.112 4.357 4.470 -0.002 0.000 0.225 146 S C 2.214 176.837 174.600 0.039 0.000 1.030 146 S CA 1.273 59.495 58.200 0.038 0.000 0.999 146 S CB -0.520 62.695 63.200 0.025 0.000 0.844 146 S HN 0.124 nan 8.310 nan 0.000 0.459 147 S N 0.540 116.261 115.700 0.034 0.000 2.402 147 S HA -0.076 4.393 4.470 -0.002 0.000 0.229 147 S C 2.117 176.745 174.600 0.045 0.000 1.021 147 S CA 0.877 59.094 58.200 0.028 0.000 0.974 147 S CB -0.845 62.366 63.200 0.020 0.000 0.800 147 S HN 0.754 nan 8.310 nan 0.000 0.484 148 c N 2.078 120.722 118.600 0.074 0.000 2.432 148 c HA -0.042 4.527 4.570 -0.002 0.000 0.277 148 c C 2.502 176.684 174.090 0.153 0.000 1.249 148 c CA 0.993 57.394 56.329 0.121 0.000 1.725 148 c CB -1.046 41.538 42.510 0.123 0.000 2.028 148 c HN 0.534 nan 8.230 nan 0.000 0.477 149 K N 0.230 120.701 120.400 0.119 0.000 2.097 149 K HA -0.132 4.187 4.320 -0.002 0.000 0.206 149 K C 2.389 179.046 176.600 0.096 0.000 1.049 149 K CA 1.609 57.970 56.287 0.122 0.000 0.933 149 K CB -0.363 32.191 32.500 0.090 0.000 0.717 149 K HN 0.525 nan 8.250 nan 0.000 0.442 150 S N 0.578 116.312 115.700 0.056 0.000 2.402 150 S HA -0.103 4.367 4.470 -0.002 0.000 0.229 150 S C 2.011 176.603 174.600 -0.013 0.000 1.021 150 S CA 1.100 59.314 58.200 0.024 0.000 0.974 150 S CB -0.112 63.094 63.200 0.011 0.000 0.800 150 S HN 0.362 nan 8.310 nan 0.000 0.484 151 A N -0.470 122.322 122.820 -0.047 0.000 1.969 151 A HA 0.147 4.466 4.320 -0.002 0.000 0.218 151 A C 0.417 177.781 177.584 -0.367 0.000 1.169 151 A CA 0.855 52.750 52.037 -0.237 0.000 0.635 151 A CB -0.349 18.466 19.000 -0.307 0.000 0.810 151 A HN 0.643 nan 8.150 nan 0.000 0.445 152 Y N -0.414 119.921 120.300 0.059 0.000 2.584 152 Y HA 0.328 4.877 4.550 -0.002 0.000 0.358 152 Y C -2.710 173.257 175.900 0.111 0.000 1.028 152 Y CA -3.311 54.859 58.100 0.116 0.000 1.148 152 Y CB 0.445 39.016 38.460 0.184 0.000 1.126 152 Y HN 0.097 nan 8.280 nan 0.000 0.658 153 P HA 0.076 nan 4.420 nan 0.000 0.264 153 P C 1.067 178.445 177.300 0.130 0.000 1.183 153 P CA 1.421 64.595 63.100 0.123 0.000 0.763 153 P CB 0.831 32.575 31.700 0.073 0.000 0.807 154 G N 2.873 111.736 108.800 0.105 0.000 2.168 154 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.263 154 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.263 154 G C 0.650 175.602 174.900 0.086 0.000 0.977 154 G CA 0.427 45.574 45.100 0.079 0.000 0.659 154 G HN 0.586 nan 8.290 nan 0.000 0.533 155 Q N -1.075 118.815 119.800 0.150 0.000 2.245 155 Q HA 0.358 4.697 4.340 -0.002 0.000 0.250 155 Q C 0.585 176.719 176.000 0.224 0.000 0.830 155 Q CA -0.164 55.733 55.803 0.156 0.000 0.950 155 Q CB 1.114 30.004 28.738 0.253 0.000 1.124 155 Q HN 0.482 nan 8.270 nan 0.000 0.502 156 I N 2.740 123.439 120.570 0.216 0.000 2.304 156 I HA 0.159 4.328 4.170 -0.002 0.000 0.291 156 I C 0.821 177.020 176.117 0.137 0.000 1.018 156 I CA 0.050 61.469 61.300 0.199 0.000 1.260 156 I CB 0.576 38.677 38.000 0.170 0.000 1.390 156 I HN 0.082 nan 8.210 nan 0.000 0.475 157 T N 1.632 116.266 114.554 0.132 0.000 2.849 157 T HA 0.223 4.572 4.350 -0.002 0.000 0.276 157 T C 1.296 176.054 174.700 0.096 0.000 0.971 157 T CA -0.137 62.020 62.100 0.095 0.000 0.949 157 T CB 1.118 70.034 68.868 0.079 0.000 1.093 157 T HN 0.572 nan 8.240 nan 0.000 0.545 158 S N 0.168 115.910 115.700 0.070 0.000 2.507 158 S HA -0.062 4.407 4.470 -0.002 0.000 0.235 158 S C 1.066 175.711 174.600 0.075 0.000 0.988 158 S CA 0.251 58.487 58.200 0.060 0.000 0.944 158 S CB -0.649 62.567 63.200 0.027 0.000 0.762 158 S HN 0.704 nan 8.310 nan 0.000 0.526 159 N N 0.782 119.543 118.700 0.100 0.000 2.268 159 N HA 0.365 5.104 4.740 -0.002 0.000 0.204 159 N C -0.377 175.261 175.510 0.214 0.000 1.124 159 N CA 0.266 53.410 53.050 0.157 0.000 0.838 159 N CB 0.256 38.855 38.487 0.187 0.000 0.994 159 N HN 0.525 nan 8.380 nan 0.000 0.489 160 M N 0.227 119.940 119.600 0.187 0.000 2.572 160 M HA 0.463 4.942 4.480 -0.002 0.000 0.299 160 M C -1.260 175.173 176.300 0.221 0.000 1.205 160 M CA -1.017 54.371 55.300 0.146 0.000 0.876 160 M CB 2.573 35.243 32.600 0.116 0.000 1.728 160 M HN -0.053 nan 8.290 nan 0.000 0.458 161 F N -1.016 118.979 119.950 0.075 0.000 2.626 161 F HA 0.852 5.378 4.527 -0.002 0.000 0.311 161 F C -1.414 174.432 175.800 0.077 0.000 1.088 161 F CA -1.215 56.824 58.000 0.064 0.000 0.949 161 F CB 0.833 39.869 39.000 0.060 0.000 1.322 161 F HN 0.476 nan 8.300 nan 0.000 0.461 162 c N 2.120 120.875 118.600 0.257 0.000 2.366 162 c HA 0.971 5.540 4.570 -0.002 0.000 0.345 162 c C 0.198 174.484 174.090 0.327 0.000 1.209 162 c CA 0.005 56.439 56.329 0.176 0.000 2.050 162 c CB 0.489 43.069 42.510 0.117 0.000 2.359 162 c HN 1.090 nan 8.230 nan 0.000 0.527 163 A N 1.756 124.753 122.820 0.295 0.000 2.549 163 A HA 0.974 5.293 4.320 -0.002 0.000 0.297 163 A C -0.115 177.526 177.584 0.095 0.000 1.061 163 A CA 0.390 52.519 52.037 0.153 0.000 0.690 163 A CB 1.229 20.245 19.000 0.027 0.000 1.287 163 A HN 2.187 nan 8.150 nan 0.000 0.402 164 G N -0.411 108.320 108.800 -0.115 0.000 2.250 164 G HA2 0.318 4.277 3.960 -0.002 0.000 0.196 164 G HA3 0.318 4.277 3.960 -0.002 0.000 0.196 164 G C -1.606 172.981 174.900 -0.521 0.000 1.308 164 G CA -0.198 44.794 45.100 -0.179 0.000 1.207 164 G HN 1.390 nan 8.290 nan 0.000 0.505 165 Y N 0.494 120.828 120.300 0.057 0.000 2.332 165 Y HA 0.545 5.094 4.550 -0.002 0.000 0.325 165 Y C 1.305 177.221 175.900 0.027 0.000 1.054 165 Y CA -0.786 57.337 58.100 0.037 0.000 1.119 165 Y CB 1.696 40.176 38.460 0.033 0.000 1.168 165 Y HN 0.434 nan 8.280 nan 0.000 0.439 166 L N 2.034 123.327 121.223 0.116 0.000 2.191 166 L HA -0.159 4.181 4.340 -0.002 0.000 0.212 166 L C 2.234 179.146 176.870 0.069 0.000 1.103 166 L CA 1.227 56.105 54.840 0.065 0.000 0.769 166 L CB -0.054 42.023 42.059 0.031 0.000 0.908 166 L HN 0.721 nan 8.230 nan 0.000 0.438 167 E N 1.038 121.296 120.200 0.098 0.000 2.338 167 E HA 0.012 4.361 4.350 -0.002 0.000 0.197 167 E C 1.026 177.657 176.600 0.052 0.000 1.007 167 E CA 0.838 57.276 56.400 0.064 0.000 0.849 167 E CB -0.144 29.592 29.700 0.060 0.000 0.774 167 E HN 0.353 nan 8.360 nan 0.000 0.506 168 G N -0.424 108.422 108.800 0.077 0.000 2.712 168 G HA2 0.073 4.032 3.960 -0.002 0.000 0.683 168 G HA3 0.073 4.032 3.960 -0.002 0.000 0.683 168 G C 0.657 175.578 174.900 0.036 0.000 1.320 168 G CA 0.382 45.517 45.100 0.059 0.000 0.847 168 G HN 0.969 nan 8.290 nan 0.000 0.553 169 G N -1.207 107.609 108.800 0.026 0.000 2.234 169 G HA2 -0.130 3.830 3.960 -0.002 0.000 0.235 169 G HA3 -0.130 3.830 3.960 -0.002 0.000 0.235 169 G C 0.231 175.126 174.900 -0.008 0.000 0.997 169 G CA 1.344 46.441 45.100 -0.004 0.000 0.623 169 G HN 1.379 nan 8.290 nan 0.000 0.514 170 K N 0.563 120.980 120.400 0.029 0.000 2.613 170 K HA 0.582 4.901 4.320 -0.002 0.000 0.248 170 K C -1.687 175.017 176.600 0.173 0.000 0.959 170 K CA -0.705 55.614 56.287 0.054 0.000 0.855 170 K CB 2.234 34.681 32.500 -0.089 0.000 1.143 170 K HN 0.172 nan 8.250 nan 0.000 0.437 171 D N 0.455 120.934 120.400 0.132 0.000 2.710 171 D HA 0.145 4.784 4.640 -0.002 0.000 0.276 171 D C -0.852 175.519 176.300 0.118 0.000 1.267 171 D CA -0.279 53.810 54.000 0.149 0.000 0.772 171 D CB 1.597 42.465 40.800 0.114 0.000 1.299 171 D HN 0.379 nan 8.370 nan 0.000 0.421 172 S N -0.350 115.436 115.700 0.144 0.000 2.655 172 S HA 0.745 5.214 4.470 -0.002 0.000 0.265 172 S C 0.105 174.750 174.600 0.075 0.000 1.240 172 S CA -0.412 57.857 58.200 0.115 0.000 0.986 172 S CB 1.339 64.644 63.200 0.175 0.000 0.985 172 S HN 0.714 nan 8.310 nan 0.000 0.562 173 c N -0.388 118.261 118.600 0.081 0.000 3.293 173 c HA 0.452 5.021 4.570 -0.002 0.000 0.362 173 c C -0.887 173.282 174.090 0.132 0.000 1.539 173 c CA -0.540 55.837 56.329 0.079 0.000 1.201 173 c CB 1.205 43.739 42.510 0.039 0.000 1.770 173 c HN 1.025 nan 8.230 nan 0.000 0.440 174 Q N 0.503 120.393 119.800 0.150 0.000 2.283 174 Q HA 0.349 4.688 4.340 -0.002 0.000 0.301 174 Q C 1.117 177.314 176.000 0.329 0.000 1.063 174 Q CA 1.946 57.886 55.803 0.228 0.000 0.952 174 Q CB 0.422 29.303 28.738 0.239 0.000 1.166 174 Q HN 1.676 nan 8.270 nan 0.000 0.381 175 G N 4.206 113.209 108.800 0.339 0.000 2.234 175 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.235 175 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.235 175 G C 0.432 175.581 174.900 0.414 0.000 0.997 175 G CA 0.293 45.644 45.100 0.419 0.000 0.623 175 G HN 0.726 nan 8.290 nan 0.000 0.514 176 D N 1.065 121.638 120.400 0.288 0.000 2.323 176 D HA 0.160 4.799 4.640 -0.002 0.000 0.209 176 D C 1.415 177.832 176.300 0.194 0.000 0.973 176 D CA 0.783 54.919 54.000 0.226 0.000 0.874 176 D CB -0.021 40.874 40.800 0.158 0.000 0.930 176 D HN 0.367 nan 8.370 nan 0.000 0.521 177 S N -0.383 115.436 115.700 0.200 0.000 2.642 177 S HA 0.200 4.670 4.470 -0.002 0.000 0.308 177 S C 1.576 176.205 174.600 0.047 0.000 1.255 177 S CA 0.969 59.272 58.200 0.171 0.000 1.057 177 S CB 0.610 63.972 63.200 0.270 0.000 0.785 177 S HN 0.511 nan 8.310 nan 0.000 0.500 178 G N 2.293 111.106 108.800 0.020 0.000 2.253 178 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.251 178 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.251 178 G C 0.440 175.379 174.900 0.066 0.000 0.998 178 G CA 0.094 45.188 45.100 -0.010 0.000 0.621 178 G HN 1.135 nan 8.290 nan 0.000 0.524 179 G N 0.634 109.501 108.800 0.110 0.000 2.588 179 G HA2 0.651 4.610 3.960 -0.002 0.000 0.281 179 G HA3 0.651 4.610 3.960 -0.002 0.000 0.281 179 G C -2.111 172.878 174.900 0.148 0.000 1.236 179 G CA -0.376 44.804 45.100 0.134 0.000 0.969 179 G HN 0.340 nan 8.290 nan 0.000 0.504 180 P HA 0.339 nan 4.420 nan 0.000 0.282 180 P C -0.858 176.510 177.300 0.114 0.000 1.249 180 P CA -0.407 62.791 63.100 0.163 0.000 0.806 180 P CB 1.920 33.794 31.700 0.291 0.000 0.984 181 V N 3.314 123.271 119.914 0.071 0.000 2.349 181 V HA 0.234 4.353 4.120 -0.002 0.000 0.284 181 V C 0.217 176.322 176.094 0.019 0.000 1.014 181 V CA -0.631 61.671 62.300 0.003 0.000 0.826 181 V CB 1.716 33.492 31.823 -0.080 0.000 1.009 181 V HN 0.269 nan 8.190 nan 0.000 0.431 182 V N 4.030 123.950 119.914 0.010 0.000 2.459 182 V HA 0.515 4.634 4.120 -0.002 0.000 0.295 182 V C -0.304 175.776 176.094 -0.023 0.000 1.029 182 V CA -0.321 61.956 62.300 -0.038 0.000 0.874 182 V CB 1.863 33.636 31.823 -0.083 0.000 0.985 182 V HN 0.978 nan 8.190 nan 0.000 0.438 183 c N 2.650 121.224 118.600 -0.044 0.000 2.381 183 c HA 0.510 5.079 4.570 -0.002 0.000 0.328 183 c C 0.860 174.925 174.090 -0.042 0.000 1.190 183 c CA -0.829 55.474 56.329 -0.043 0.000 1.369 183 c CB 0.435 42.903 42.510 -0.070 0.000 2.029 183 c HN 1.020 nan 8.230 nan 0.000 0.448 184 S N 1.363 117.048 115.700 -0.026 0.000 3.581 184 S HA -0.128 4.341 4.470 -0.002 0.000 0.354 184 S C 1.248 175.831 174.600 -0.028 0.000 1.059 184 S CA 1.727 59.913 58.200 -0.023 0.000 1.060 184 S CB -1.464 61.719 63.200 -0.028 0.000 0.908 184 S HN 2.436 nan 8.310 nan 0.000 0.475 185 G N -0.697 108.083 108.800 -0.033 0.000 2.159 185 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.256 185 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.256 185 G C -0.229 174.618 174.900 -0.088 0.000 0.977 185 G CA 0.611 45.680 45.100 -0.050 0.000 0.652 185 G HN 0.553 nan 8.290 nan 0.000 0.531 186 K N -0.333 120.014 120.400 -0.088 0.000 2.316 186 K HA 0.596 4.915 4.320 -0.002 0.000 0.251 186 K C -0.467 176.074 176.600 -0.099 0.000 0.934 186 K CA -1.287 54.948 56.287 -0.087 0.000 0.802 186 K CB 2.280 34.747 32.500 -0.055 0.000 1.171 186 K HN 0.232 nan 8.250 nan 0.000 0.426 187 L N 3.846 125.010 121.223 -0.098 0.000 2.433 187 L HA 0.058 4.397 4.340 -0.002 0.000 0.284 187 L C 0.929 177.810 176.870 0.019 0.000 1.120 187 L CA 0.732 55.536 54.840 -0.061 0.000 0.879 187 L CB 0.195 42.222 42.059 -0.054 0.000 1.232 187 L HN 0.433 nan 8.230 nan 0.000 0.454 188 Q N 3.496 123.320 119.800 0.040 0.000 2.391 188 Q HA 0.375 4.714 4.340 -0.002 0.000 0.211 188 Q C 0.585 176.757 176.000 0.287 0.000 0.908 188 Q CA 0.643 56.498 55.803 0.086 0.000 0.920 188 Q CB 1.053 29.766 28.738 -0.042 0.000 1.056 188 Q HN 0.765 nan 8.270 nan 0.000 0.523 189 G N 0.176 109.152 108.800 0.293 0.000 2.672 189 G HA2 0.674 4.633 3.960 -0.002 0.000 0.292 189 G HA3 0.674 4.633 3.960 -0.002 0.000 0.292 189 G C -1.323 173.692 174.900 0.191 0.000 1.375 189 G CA -0.580 44.723 45.100 0.339 0.000 0.890 189 G HN 0.015 nan 8.290 nan 0.000 0.476 190 I N 0.692 121.372 120.570 0.185 0.000 2.498 190 I HA 0.251 4.420 4.170 -0.002 0.000 0.290 190 I C 0.012 176.267 176.117 0.230 0.000 1.032 190 I CA -1.080 60.321 61.300 0.169 0.000 1.073 190 I CB 2.381 40.442 38.000 0.102 0.000 1.251 190 I HN 0.137 nan 8.210 nan 0.000 0.426 191 V N 5.116 125.184 119.914 0.256 0.000 2.475 191 V HA -0.044 4.075 4.120 -0.002 0.000 0.292 191 V C 0.869 177.015 176.094 0.086 0.000 1.003 191 V CA 0.808 63.215 62.300 0.177 0.000 1.120 191 V CB 0.654 32.595 31.823 0.197 0.000 0.937 191 V HN 0.984 nan 8.190 nan 0.000 0.476 192 S N 5.191 120.842 115.700 -0.082 0.000 3.066 192 S HA 0.348 4.817 4.470 -0.002 0.000 0.235 192 S C 0.002 174.693 174.600 0.152 0.000 0.995 192 S CA 0.086 58.369 58.200 0.138 0.000 0.835 192 S CB 0.542 63.812 63.200 0.116 0.000 0.814 192 S HN 0.887 nan 8.310 nan 0.000 0.594 193 W N -0.243 120.887 121.300 -0.283 0.000 2.895 193 W HA 0.609 5.269 4.660 -0.001 0.000 0.377 193 W C -0.594 175.746 176.519 -0.298 0.000 1.191 193 W CA -0.478 56.706 57.345 -0.269 0.000 1.179 193 W CB 0.308 29.604 29.460 -0.272 0.000 1.469 193 W HN 0.608 nan 8.180 nan 0.000 0.577 194 G N 0.004 108.832 108.800 0.047 0.000 2.368 194 G HA2 0.388 4.348 3.960 -0.002 0.000 0.293 194 G HA3 0.388 4.348 3.960 -0.002 0.000 0.293 194 G C -1.992 173.050 174.900 0.237 0.000 1.467 194 G CA -0.833 44.233 45.100 -0.056 0.000 0.804 194 G HN 0.472 nan 8.290 nan 0.000 0.535 195 S N 0.889 116.793 115.700 0.340 0.000 2.400 195 S HA 0.563 5.032 4.470 -0.002 0.000 0.295 195 S C 1.120 175.814 174.600 0.157 0.000 1.113 195 S CA 0.894 59.262 58.200 0.279 0.000 1.064 195 S CB 0.269 63.680 63.200 0.351 0.000 0.990 195 S HN 2.210 nan 8.310 nan 0.000 0.502 196 G N 2.918 111.789 108.800 0.119 0.000 2.578 196 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.275 196 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.275 196 G C -0.253 174.692 174.900 0.076 0.000 1.271 196 G CA 0.031 45.181 45.100 0.084 0.000 0.941 196 G HN 0.885 nan 8.290 nan 0.000 0.564 197 c N -0.697 117.938 118.600 0.058 0.000 2.686 197 c HA 0.846 5.415 4.570 -0.002 0.000 0.318 197 c C 1.095 175.214 174.090 0.047 0.000 1.160 197 c CA 0.770 57.130 56.329 0.051 0.000 1.396 197 c CB 0.617 43.150 42.510 0.039 0.000 1.924 197 c HN 2.706 nan 8.230 nan 0.000 0.471 198 A N 1.883 124.738 122.820 0.058 0.000 2.860 198 A HA -0.169 4.150 4.320 -0.002 0.000 0.267 198 A C 0.196 177.808 177.584 0.047 0.000 1.421 198 A CA 0.965 53.036 52.037 0.058 0.000 0.831 198 A CB -1.588 17.436 19.000 0.041 0.000 1.041 198 A HN 0.848 nan 8.150 nan 0.000 0.623 199 Q N 0.035 119.863 119.800 0.046 0.000 2.259 199 Q HA 0.331 4.670 4.340 -0.002 0.000 0.246 199 Q C 0.387 176.401 176.000 0.022 0.000 0.920 199 Q CA -0.330 55.491 55.803 0.031 0.000 0.895 199 Q CB 0.918 29.675 28.738 0.031 0.000 1.220 199 Q HN 0.592 nan 8.270 nan 0.000 0.439 200 K N 1.786 122.194 120.400 0.013 0.000 2.511 200 K HA -0.135 4.185 4.320 -0.002 0.000 0.280 200 K C -0.253 176.334 176.600 -0.022 0.000 1.008 200 K CA 0.682 56.972 56.287 0.005 0.000 1.050 200 K CB -0.033 32.469 32.500 0.003 0.000 0.889 200 K HN 0.694 nan 8.250 nan 0.000 0.484 201 N N 2.044 120.728 118.700 -0.027 0.000 2.741 201 N HA -0.167 4.572 4.740 -0.002 0.000 0.251 201 N C -1.188 174.223 175.510 -0.166 0.000 1.112 201 N CA 0.560 53.564 53.050 -0.076 0.000 0.750 201 N CB -0.302 38.139 38.487 -0.076 0.000 1.119 201 N HN 0.503 nan 8.380 nan 0.000 0.561 202 K N -0.033 120.297 120.400 -0.117 0.000 2.920 202 K HA 0.278 4.597 4.320 -0.002 0.000 0.175 202 K C -2.515 174.112 176.600 0.045 0.000 1.099 202 K CA -1.156 55.036 56.287 -0.158 0.000 0.939 202 K CB 1.571 34.035 32.500 -0.059 0.000 1.148 202 K HN 0.120 nan 8.250 nan 0.000 0.613 203 P HA 0.074 nan 4.420 nan 0.000 0.275 203 P C 0.433 177.781 177.300 0.081 0.000 1.266 203 P CA -0.189 62.975 63.100 0.106 0.000 0.793 203 P CB 0.778 32.532 31.700 0.090 0.000 1.074 204 G N -0.445 108.369 108.800 0.023 0.000 2.491 204 G HA2 0.404 4.363 3.960 -0.002 0.000 0.242 204 G HA3 0.404 4.363 3.960 -0.002 0.000 0.242 204 G C -0.538 174.045 174.900 -0.528 0.000 1.266 204 G CA -0.332 44.618 45.100 -0.250 0.000 0.844 204 G HN 0.330 nan 8.290 nan 0.000 0.571 205 V N 2.004 121.278 119.914 -1.066 0.000 2.513 205 V HA 0.505 4.624 4.120 -0.002 0.000 0.299 205 V C -0.962 174.381 176.094 -1.252 0.000 1.035 205 V CA -0.673 60.929 62.300 -1.163 0.000 0.889 205 V CB 1.056 31.756 31.823 -1.872 0.000 0.988 205 V HN 0.647 nan 8.190 nan 0.000 0.440 206 Y N 0.579 120.479 120.300 -0.667 0.000 2.477 206 Y HA 0.485 5.034 4.550 -0.001 0.000 0.347 206 Y C 0.706 176.318 175.900 -0.480 0.000 0.981 206 Y CA -0.849 56.869 58.100 -0.636 0.000 1.033 206 Y CB 2.031 39.831 38.460 -1.099 0.000 1.245 206 Y HN 0.561 nan 8.280 nan 0.000 0.455 207 T N 2.518 117.043 114.554 -0.048 0.000 2.888 207 T HA 0.063 4.412 4.350 -0.002 0.000 0.301 207 T C 0.054 174.893 174.700 0.231 0.000 1.001 207 T CA -0.474 61.677 62.100 0.084 0.000 1.147 207 T CB 0.208 69.107 68.868 0.052 0.000 0.931 207 T HN 0.396 nan 8.240 nan 0.000 0.541 208 K N 3.830 124.458 120.400 0.380 0.000 2.150 208 K HA 0.218 4.537 4.320 -0.002 0.000 0.261 208 K C 1.037 177.897 176.600 0.433 0.000 1.127 208 K CA -0.318 56.268 56.287 0.499 0.000 0.989 208 K CB -0.207 32.533 32.500 0.401 0.000 1.475 208 K HN 0.392 nan 8.250 nan 0.000 0.391 209 V N 3.186 123.336 119.914 0.393 0.000 2.392 209 V HA -0.363 3.756 4.120 -0.002 0.000 0.249 209 V C 2.331 178.597 176.094 0.287 0.000 1.059 209 V CA 1.961 64.480 62.300 0.365 0.000 1.051 209 V CB -0.953 31.014 31.823 0.241 0.000 0.658 209 V HN 1.011 nan 8.190 nan 0.000 0.455 210 c N 0.549 119.246 118.600 0.162 0.000 2.409 210 c HA -0.111 4.458 4.570 -0.002 0.000 0.284 210 c C 2.300 176.403 174.090 0.022 0.000 1.354 210 c CA 0.707 57.080 56.329 0.074 0.000 1.787 210 c CB -1.726 40.797 42.510 0.021 0.000 1.900 210 c HN 0.585 nan 8.230 nan 0.000 0.520 211 N N 0.278 118.946 118.700 -0.054 0.000 2.512 211 N HA -0.001 4.738 4.740 -0.002 0.000 0.183 211 N C 0.842 176.100 175.510 -0.421 0.000 1.073 211 N CA 1.138 54.006 53.050 -0.304 0.000 0.911 211 N CB -0.431 37.733 38.487 -0.538 0.000 0.964 211 N HN 0.769 nan 8.380 nan 0.000 0.447 212 Y N -1.107 119.268 120.300 0.126 0.000 2.481 212 Y HA 0.258 4.806 4.550 -0.002 0.000 0.247 212 Y C 1.851 177.907 175.900 0.260 0.000 1.151 212 Y CA -0.272 57.967 58.100 0.232 0.000 1.238 212 Y CB 0.197 38.819 38.460 0.270 0.000 1.179 212 Y HN -0.199 nan 8.280 nan 0.000 0.524 213 V N -0.026 120.025 119.914 0.229 0.000 2.343 213 V HA -0.307 3.812 4.120 -0.002 0.000 0.247 213 V C 2.349 178.513 176.094 0.117 0.000 1.051 213 V CA 2.389 64.778 62.300 0.149 0.000 1.036 213 V CB -0.875 30.996 31.823 0.080 0.000 0.654 213 V HN 0.577 nan 8.190 nan 0.000 0.451 214 S N -0.729 115.045 115.700 0.123 0.000 2.368 214 S HA -0.302 4.167 4.470 -0.002 0.000 0.225 214 S C 1.712 176.395 174.600 0.138 0.000 1.030 214 S CA 1.556 59.815 58.200 0.097 0.000 0.999 214 S CB -0.935 62.315 63.200 0.083 0.000 0.844 214 S HN 0.739 nan 8.310 nan 0.000 0.459 215 W N 2.361 123.698 121.300 0.062 0.000 2.358 215 W HA 0.038 4.697 4.660 -0.002 0.000 0.303 215 W C 1.764 178.290 176.519 0.012 0.000 1.208 215 W CA 1.133 58.518 57.345 0.067 0.000 1.274 215 W CB -0.465 29.111 29.460 0.194 0.000 1.138 215 W HN 0.266 nan 8.180 nan 0.000 0.515 216 I N 0.923 121.449 120.570 -0.075 0.000 2.179 216 I HA -0.354 3.815 4.170 -0.002 0.000 0.242 216 I C 2.473 178.332 176.117 -0.430 0.000 1.088 216 I CA 1.839 62.892 61.300 -0.412 0.000 1.357 216 I CB -0.647 37.282 38.000 -0.118 0.000 1.051 216 I HN -0.066 nan 8.210 nan 0.000 0.409 217 K N 0.497 120.761 120.400 -0.227 0.000 2.057 217 K HA -0.252 4.067 4.320 -0.002 0.000 0.207 217 K C 2.137 178.591 176.600 -0.244 0.000 1.049 217 K CA 1.875 58.034 56.287 -0.213 0.000 0.931 217 K CB -0.214 32.223 32.500 -0.105 0.000 0.714 217 K HN 0.413 nan 8.250 nan 0.000 0.440 218 Q N 0.362 120.037 119.800 -0.208 0.000 2.172 218 Q HA -0.059 4.280 4.340 -0.002 0.000 0.200 218 Q C 1.703 177.540 176.000 -0.271 0.000 0.964 218 Q CA 1.883 57.580 55.803 -0.178 0.000 0.855 218 Q CB -0.662 28.026 28.738 -0.085 0.000 0.918 218 Q HN 0.001 nan 8.270 nan 0.000 0.444 219 T N 1.188 115.463 114.554 -0.465 0.000 2.708 219 T HA -0.026 4.323 4.350 -0.002 0.000 0.266 219 T C 1.768 176.133 174.700 -0.557 0.000 1.037 219 T CA 1.457 63.227 62.100 -0.550 0.000 1.146 219 T CB -0.274 68.043 68.868 -0.918 0.000 0.865 219 T HN 0.261 nan 8.240 nan 0.000 0.435 220 I N 1.358 121.480 120.570 -0.747 0.000 2.226 220 I HA -0.186 3.983 4.170 -0.002 0.000 0.245 220 I C 2.852 178.777 176.117 -0.320 0.000 1.100 220 I CA 1.069 61.875 61.300 -0.823 0.000 1.374 220 I CB -0.427 37.035 38.000 -0.897 0.000 1.057 220 I HN 0.193 nan 8.210 nan 0.000 0.413 221 A N -0.706 121.973 122.820 -0.235 0.000 2.070 221 A HA -0.128 4.191 4.320 -0.002 0.000 0.220 221 A C 2.216 179.765 177.584 -0.059 0.000 1.159 221 A CA 1.828 53.797 52.037 -0.112 0.000 0.656 221 A CB -0.288 18.652 19.000 -0.100 0.000 0.800 221 A HN 0.381 nan 8.150 nan 0.000 0.453 222 S N -0.511 115.147 115.700 -0.071 0.000 2.650 222 S HA 0.225 4.694 4.470 -0.002 0.000 0.240 222 S C 0.216 174.833 174.600 0.027 0.000 1.007 222 S CA -0.603 57.585 58.200 -0.020 0.000 0.984 222 S CB -0.010 63.171 63.200 -0.031 0.000 0.910 222 S HN 0.576 nan 8.310 nan 0.000 0.509 223 N N 0.000 118.748 118.700 0.079 0.000 1.763 223 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 223 N CA 0.000 53.178 53.050 0.213 0.000 0.885 223 N CB 0.000 38.675 38.487 0.314 0.000 1.341 223 N HN 0.000 nan 8.380 nan 0.000 0.667