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 2g55_1_A DATA FIRST_RESID 7 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.097 176.117 -0.033 0.000 1.063 7 I CA 0.000 61.283 61.300 -0.028 0.000 1.566 7 I CB 0.000 37.953 38.000 -0.078 0.000 1.214 8 V N 3.960 123.869 119.914 -0.008 0.000 2.435 8 V HA 0.720 4.843 4.120 0.005 0.000 0.290 8 V C 1.047 177.143 176.094 0.004 0.000 1.030 8 V CA 0.496 62.791 62.300 -0.009 0.000 0.881 8 V CB 1.372 33.195 31.823 0.001 0.000 0.983 8 V HN 1.149 nan 8.190 nan 0.000 0.445 9 G N 3.498 112.296 108.800 -0.004 0.000 2.147 9 G HA2 -0.140 3.823 3.960 0.005 0.000 0.244 9 G HA3 -0.140 3.823 3.960 0.005 0.000 0.244 9 G C 0.458 175.373 174.900 0.025 0.000 1.005 9 G CA 0.227 45.326 45.100 -0.001 0.000 0.713 9 G HN 1.287 nan 8.290 nan 0.000 0.515 10 G N -0.663 108.151 108.800 0.023 0.000 2.695 10 G HA2 0.885 4.848 3.960 0.005 0.000 0.213 10 G HA3 0.885 4.848 3.960 0.005 0.000 0.213 10 G C -0.349 174.620 174.900 0.115 0.000 1.406 10 G CA -0.369 44.753 45.100 0.037 0.000 1.049 10 G HN 1.436 nan 8.290 nan 0.000 0.573 11 Y N -3.367 116.912 120.300 -0.035 0.000 2.597 11 Y HA 0.639 5.192 4.550 0.004 0.000 0.340 11 Y C -0.307 175.564 175.900 -0.049 0.000 1.097 11 Y CA -1.327 56.752 58.100 -0.036 0.000 1.037 11 Y CB 0.623 39.065 38.460 -0.029 0.000 1.305 11 Y HN 0.428 nan 8.280 nan 0.000 0.463 12 T N 1.838 116.440 114.554 0.079 0.000 2.817 12 T HA 0.066 4.419 4.350 0.005 0.000 0.295 12 T C 0.830 175.549 174.700 0.031 0.000 0.958 12 T CA -0.158 61.937 62.100 -0.008 0.000 1.157 12 T CB 0.285 69.175 68.868 0.035 0.000 0.898 12 T HN 0.916 nan 8.240 nan 0.000 0.536 13 c N 2.815 121.336 118.600 -0.132 0.000 2.429 13 c HA 0.339 4.912 4.570 0.005 0.000 0.277 13 c C 1.712 175.820 174.090 0.030 0.000 1.262 13 c CA 0.505 56.782 56.329 -0.087 0.000 1.733 13 c CB -1.632 40.757 42.510 -0.201 0.000 2.010 13 c HN 1.253 nan 8.230 nan 0.000 0.483 14 G N -0.828 107.971 108.800 -0.001 0.000 2.674 14 G HA2 0.405 4.368 3.960 0.005 0.000 0.686 14 G HA3 0.405 4.368 3.960 0.005 0.000 0.686 14 G C -0.559 174.338 174.900 -0.005 0.000 1.195 14 G CA -0.484 44.624 45.100 0.014 0.000 0.776 14 G HN 0.999 nan 8.290 nan 0.000 0.654 15 A N 1.114 123.940 122.820 0.010 0.000 2.522 15 A HA 0.582 4.905 4.320 0.005 0.000 0.256 15 A C 1.311 178.898 177.584 0.005 0.000 1.086 15 A CA 1.105 53.152 52.037 0.017 0.000 0.763 15 A CB -0.580 18.438 19.000 0.029 0.000 1.024 15 A HN 2.144 nan 8.150 nan 0.000 0.502 16 N N 0.408 119.107 118.700 -0.002 0.000 2.741 16 N HA -0.225 4.518 4.740 0.005 0.000 0.251 16 N C 0.765 176.251 175.510 -0.039 0.000 1.112 16 N CA 1.189 54.230 53.050 -0.015 0.000 0.750 16 N CB -1.630 36.861 38.487 0.006 0.000 1.119 16 N HN 0.927 nan 8.380 nan 0.000 0.561 17 T N -4.144 110.377 114.554 -0.055 0.000 3.088 17 T HA 0.175 4.528 4.350 0.005 0.000 0.259 17 T C 0.627 175.266 174.700 -0.101 0.000 1.122 17 T CA 0.530 62.602 62.100 -0.047 0.000 1.095 17 T CB 0.440 69.296 68.868 -0.019 0.000 0.930 17 T HN 0.065 nan 8.240 nan 0.000 0.508 18 V N 3.570 123.359 119.914 -0.208 0.000 2.320 18 V HA 0.301 4.424 4.120 0.005 0.000 0.257 18 V C -1.751 174.021 176.094 -0.538 0.000 0.996 18 V CA -1.563 60.458 62.300 -0.465 0.000 0.928 18 V CB 1.150 32.670 31.823 -0.504 0.000 1.169 18 V HN 0.203 nan 8.190 nan 0.000 0.475 19 P HA -0.081 nan 4.420 nan 0.000 0.237 19 P C 0.953 178.214 177.300 -0.066 0.000 1.178 19 P CA 0.757 63.781 63.100 -0.127 0.000 0.766 19 P CB 0.070 31.765 31.700 -0.008 0.000 0.876 20 Y N -1.174 119.152 120.300 0.044 0.000 2.511 20 Y HA 0.343 4.895 4.550 0.004 0.000 0.279 20 Y C 1.142 177.082 175.900 0.067 0.000 1.157 20 Y CA -1.007 57.125 58.100 0.053 0.000 1.300 20 Y CB -1.274 37.212 38.460 0.044 0.000 1.052 20 Y HN -0.146 nan 8.280 nan 0.000 0.529 21 Q N 1.991 121.665 119.800 -0.211 0.000 2.296 21 Q HA 0.452 4.795 4.340 0.005 0.000 0.262 21 Q C -1.239 174.845 176.000 0.141 0.000 0.981 21 Q CA -0.208 55.573 55.803 -0.037 0.000 0.905 21 Q CB 1.118 29.728 28.738 -0.213 0.000 1.186 21 Q HN 0.243 nan 8.270 nan 0.000 0.399 22 V N 3.282 123.322 119.914 0.211 0.000 2.815 22 V HA 0.579 4.702 4.120 0.005 0.000 0.314 22 V C -0.671 175.586 176.094 0.272 0.000 1.064 22 V CA -0.712 61.709 62.300 0.202 0.000 0.952 22 V CB 2.229 34.127 31.823 0.126 0.000 1.020 22 V HN 0.853 nan 8.190 nan 0.000 0.439 23 S N 4.111 119.876 115.700 0.109 0.000 2.451 23 S HA 0.658 5.131 4.470 0.005 0.000 0.301 23 S C -0.842 173.663 174.600 -0.159 0.000 1.116 23 S CA -0.633 57.559 58.200 -0.012 0.000 1.093 23 S CB 0.495 63.482 63.200 -0.354 0.000 1.017 23 S HN 0.523 nan 8.310 nan 0.000 0.482 24 L N 5.198 126.211 121.223 -0.349 0.000 2.276 24 L HA 0.497 4.840 4.340 0.005 0.000 0.286 24 L C 0.454 176.947 176.870 -0.628 0.000 1.061 24 L CA -0.622 53.895 54.840 -0.540 0.000 0.807 24 L CB 0.765 42.313 42.059 -0.852 0.000 1.177 24 L HN 0.627 nan 8.230 nan 0.000 0.429 25 N N 1.751 120.278 118.700 -0.288 0.000 2.354 25 N HA 0.247 4.990 4.740 0.005 0.000 0.287 25 N C -0.569 174.861 175.510 -0.133 0.000 1.016 25 N CA -0.250 52.666 53.050 -0.223 0.000 0.871 25 N CB 2.090 40.388 38.487 -0.315 0.000 1.299 25 N HN 0.603 nan 8.380 nan 0.000 0.482 26 S N 1.543 117.057 115.700 -0.309 0.000 2.558 26 S HA 0.437 4.910 4.470 0.005 0.000 0.238 26 S C 0.894 175.119 174.600 -0.626 0.000 1.183 26 S CA 0.124 58.047 58.200 -0.460 0.000 1.185 26 S CB -0.088 62.762 63.200 -0.582 0.000 1.003 26 S HN 0.897 nan 8.310 nan 0.000 0.478 27 G N 0.700 109.249 108.800 -0.418 0.000 2.213 27 G HA2 -0.135 3.828 3.960 0.005 0.000 0.226 27 G HA3 -0.135 3.828 3.960 0.005 0.000 0.226 27 G C -0.203 174.669 174.900 -0.046 0.000 0.992 27 G CA 0.249 45.235 45.100 -0.191 0.000 0.632 27 G HN 1.539 nan 8.290 nan 0.000 0.511 28 Y N -2.538 117.737 120.300 -0.041 0.000 2.638 28 Y HA 0.649 5.202 4.550 0.005 0.000 0.334 28 Y C -0.495 175.414 175.900 0.015 0.000 1.182 28 Y CA -1.208 56.874 58.100 -0.028 0.000 1.102 28 Y CB 0.030 38.474 38.460 -0.027 0.000 1.343 28 Y HN 0.486 nan 8.280 nan 0.000 0.463 29 H N 2.768 121.845 119.070 0.012 0.000 2.886 29 H HA 0.324 4.883 4.556 0.005 0.000 0.329 29 H C -0.058 175.358 175.328 0.147 0.000 1.044 29 H CA 0.386 56.380 56.048 -0.090 0.000 1.456 29 H CB 0.584 30.232 29.762 -0.189 0.000 1.464 29 H HN 0.671 nan 8.280 nan 0.000 0.573 30 F N 1.039 120.615 119.950 -0.623 0.000 2.831 30 F HA 0.452 4.983 4.527 0.005 0.000 0.334 30 F C -0.619 174.954 175.800 -0.379 0.000 1.071 30 F CA -0.744 57.060 58.000 -0.327 0.000 1.172 30 F CB -0.026 38.932 39.000 -0.070 0.000 1.054 30 F HN 0.468 nan 8.300 nan 0.000 0.572 31 c N 0.632 118.530 118.600 -1.169 0.000 3.307 31 c HA 0.720 5.293 4.570 0.005 0.000 0.333 31 c C 0.671 174.551 174.090 -0.350 0.000 1.291 31 c CA -0.663 55.327 56.329 -0.564 0.000 1.273 31 c CB 1.098 43.308 42.510 -0.500 0.000 1.580 31 c HN 0.702 nan 8.230 nan 0.000 0.481 32 G N 0.152 108.964 108.800 0.020 0.000 2.535 32 G HA2 0.790 4.753 3.960 0.005 0.000 0.303 32 G HA3 0.790 4.753 3.960 0.005 0.000 0.303 32 G C -0.137 174.788 174.900 0.041 0.000 1.237 32 G CA 0.284 45.474 45.100 0.150 0.000 0.986 32 G HN 1.467 nan 8.290 nan 0.000 0.494 33 G N -1.957 106.905 108.800 0.103 0.000 2.559 33 G HA2 0.520 4.483 3.960 0.005 0.000 0.291 33 G HA3 0.520 4.483 3.960 0.005 0.000 0.291 33 G C -1.384 173.607 174.900 0.151 0.000 1.424 33 G CA -0.314 44.841 45.100 0.092 0.000 0.786 33 G HN 0.856 nan 8.290 nan 0.000 0.485 34 S N -0.589 115.206 115.700 0.159 0.000 2.532 34 S HA 0.527 5.000 4.470 0.005 0.000 0.299 34 S C -0.762 173.947 174.600 0.181 0.000 1.105 34 S CA -0.498 57.830 58.200 0.213 0.000 1.018 34 S CB 1.716 65.028 63.200 0.187 0.000 1.021 34 S HN 0.739 nan 8.310 nan 0.000 0.483 35 L N 4.753 126.098 121.223 0.204 0.000 2.360 35 L HA 0.431 4.774 4.340 0.005 0.000 0.276 35 L C 0.593 177.551 176.870 0.146 0.000 1.121 35 L CA 0.303 55.242 54.840 0.167 0.000 0.845 35 L CB 0.165 42.320 42.059 0.160 0.000 1.143 35 L HN 0.821 nan 8.230 nan 0.000 0.452 36 I N 0.932 121.585 120.570 0.138 0.000 4.035 36 I HA 0.433 4.606 4.170 0.005 0.000 0.321 36 I C -0.029 176.148 176.117 0.099 0.000 1.289 36 I CA -0.132 61.227 61.300 0.098 0.000 1.236 36 I CB 0.070 38.114 38.000 0.074 0.000 1.076 36 I HN 0.682 nan 8.210 nan 0.000 0.418 37 N N -0.073 118.713 118.700 0.143 0.000 3.179 37 N HA 0.112 4.855 4.740 0.005 0.000 0.250 37 N C 0.437 176.028 175.510 0.136 0.000 1.507 37 N CA -0.064 53.064 53.050 0.130 0.000 0.883 37 N CB 0.602 39.166 38.487 0.128 0.000 1.435 37 N HN -0.082 nan 8.380 nan 0.000 0.532 38 S N -1.343 114.420 115.700 0.105 0.000 2.465 38 S HA -0.174 4.299 4.470 0.005 0.000 0.241 38 S C 0.650 175.279 174.600 0.048 0.000 1.000 38 S CA 1.175 59.417 58.200 0.071 0.000 0.964 38 S CB -0.556 62.674 63.200 0.051 0.000 0.763 38 S HN 0.637 nan 8.310 nan 0.000 0.512 39 Q N -1.342 118.502 119.800 0.074 0.000 2.214 39 Q HA 0.286 4.629 4.340 0.005 0.000 0.229 39 Q C -1.066 174.776 176.000 -0.264 0.000 0.835 39 Q CA -0.142 55.603 55.803 -0.095 0.000 0.953 39 Q CB 0.560 29.237 28.738 -0.103 0.000 1.131 39 Q HN 0.642 nan 8.270 nan 0.000 0.501 40 W N 0.367 121.671 121.300 0.008 0.000 3.129 40 W HA 0.520 5.183 4.660 0.005 0.000 0.333 40 W C -1.009 175.522 176.519 0.019 0.000 1.141 40 W CA -0.635 56.713 57.345 0.004 0.000 1.224 40 W CB 1.571 31.021 29.460 -0.016 0.000 1.393 40 W HN -0.355 nan 8.180 nan 0.000 0.499 41 V N 3.439 123.524 119.914 0.285 0.000 2.680 41 V HA 0.570 4.693 4.120 0.005 0.000 0.309 41 V C -0.582 175.635 176.094 0.205 0.000 1.052 41 V CA -1.088 61.328 62.300 0.193 0.000 0.908 41 V CB 1.876 33.769 31.823 0.118 0.000 1.001 41 V HN 0.284 nan 8.190 nan 0.000 0.431 42 V N 3.392 123.402 119.914 0.160 0.000 2.435 42 V HA 0.751 4.874 4.120 0.005 0.000 0.290 42 V C 0.159 176.320 176.094 0.111 0.000 1.030 42 V CA 0.086 62.471 62.300 0.143 0.000 0.881 42 V CB 1.603 33.502 31.823 0.126 0.000 0.983 42 V HN 0.956 nan 8.190 nan 0.000 0.445 43 S N 2.670 118.425 115.700 0.092 0.000 2.840 43 S HA 0.866 5.339 4.470 0.005 0.000 0.307 43 S C -0.543 174.060 174.600 0.005 0.000 1.180 43 S CA 0.049 58.274 58.200 0.041 0.000 0.846 43 S CB 1.721 64.928 63.200 0.012 0.000 1.233 43 S HN 1.144 nan 8.310 nan 0.000 0.548 44 A N 0.747 123.529 122.820 -0.063 0.000 2.327 44 A HA 0.702 5.025 4.320 0.005 0.000 0.283 44 A C 1.266 178.739 177.584 -0.185 0.000 1.127 44 A CA 0.208 52.170 52.037 -0.125 0.000 0.810 44 A CB 0.180 19.047 19.000 -0.222 0.000 1.066 44 A HN 1.371 nan 8.150 nan 0.000 0.492 45 A N 1.267 123.918 122.820 -0.281 0.000 1.978 45 A HA -0.194 4.129 4.320 0.005 0.000 0.220 45 A C 1.754 179.119 177.584 -0.365 0.000 1.170 45 A CA 1.868 53.607 52.037 -0.497 0.000 0.636 45 A CB -0.978 17.290 19.000 -1.221 0.000 0.810 45 A HN 1.101 nan 8.150 nan 0.000 0.448 46 H N -2.286 116.660 119.070 -0.207 0.000 2.555 46 H HA 0.021 4.580 4.556 0.005 0.000 0.269 46 H C 1.219 176.615 175.328 0.114 0.000 0.988 46 H CA 1.110 57.187 56.048 0.047 0.000 1.178 46 H CB -0.559 29.295 29.762 0.154 0.000 1.373 46 H HN 0.407 nan 8.280 nan 0.000 0.588 47 c N 1.012 119.483 118.600 -0.215 0.000 2.626 47 c HA 0.070 4.643 4.570 0.005 0.000 0.266 47 c C 0.914 175.101 174.090 0.162 0.000 1.317 47 c CA -0.633 55.707 56.329 0.018 0.000 1.716 47 c CB -2.238 40.240 42.510 -0.054 0.000 1.819 47 c HN 0.587 nan 8.230 nan 0.000 0.578 48 Y N 2.921 123.231 120.300 0.016 0.000 2.717 48 Y HA 0.232 4.785 4.550 0.005 0.000 0.330 48 Y C 0.345 176.243 175.900 -0.004 0.000 1.217 48 Y CA 1.059 59.173 58.100 0.023 0.000 1.506 48 Y CB 0.072 38.534 38.460 0.003 0.000 1.268 48 Y HN 0.240 nan 8.280 nan 0.000 0.561 49 K N 3.644 123.412 120.400 -1.053 0.000 2.551 49 K HA 0.338 4.661 4.320 0.005 0.000 0.269 49 K C -1.080 174.973 176.600 -0.912 0.000 0.949 49 K CA -0.762 54.952 56.287 -0.955 0.000 0.849 49 K CB 1.884 33.978 32.500 -0.677 0.000 1.411 49 K HN 0.634 nan 8.250 nan 0.000 0.432 50 S N 0.128 115.472 115.700 -0.593 0.000 2.572 50 S HA 0.369 4.842 4.470 0.005 0.000 0.279 50 S C 0.379 174.849 174.600 -0.217 0.000 1.341 50 S CA 1.198 59.236 58.200 -0.271 0.000 1.043 50 S CB 0.886 64.011 63.200 -0.125 0.000 0.887 50 S HN 0.880 nan 8.310 nan 0.000 0.516 51 G N 2.640 111.360 108.800 -0.135 0.000 2.256 51 G HA2 -0.211 3.752 3.960 0.005 0.000 0.272 51 G HA3 -0.211 3.752 3.960 0.005 0.000 0.272 51 G C -0.100 174.729 174.900 -0.119 0.000 1.076 51 G CA -0.270 44.761 45.100 -0.115 0.000 0.882 51 G HN 0.642 nan 8.290 nan 0.000 0.497 52 I N 0.023 120.540 120.570 -0.089 0.000 2.474 52 I HA 0.276 4.449 4.170 0.005 0.000 0.287 52 I C 0.742 176.823 176.117 -0.060 0.000 1.048 52 I CA -0.141 61.137 61.300 -0.037 0.000 1.383 52 I CB 1.471 39.481 38.000 0.017 0.000 1.412 52 I HN 0.303 nan 8.210 nan 0.000 0.531 53 Q N 5.508 125.259 119.800 -0.082 0.000 2.322 53 Q HA 0.447 4.790 4.340 0.005 0.000 0.265 53 Q C -1.431 174.498 176.000 -0.119 0.000 0.985 53 Q CA -0.698 55.042 55.803 -0.105 0.000 0.849 53 Q CB 2.018 30.663 28.738 -0.155 0.000 1.274 53 Q HN 0.480 nan 8.270 nan 0.000 0.449 54 V N 4.830 124.698 119.914 -0.077 0.000 2.465 54 V HA 0.417 4.540 4.120 0.005 0.000 0.279 54 V C -0.116 175.961 176.094 -0.027 0.000 1.045 54 V CA -0.327 61.938 62.300 -0.059 0.000 0.938 54 V CB 1.311 33.121 31.823 -0.021 0.000 0.986 54 V HN 0.730 nan 8.190 nan 0.000 0.467 55 R N 4.977 125.453 120.500 -0.039 0.000 2.388 55 R HA 0.620 4.963 4.340 0.005 0.000 0.314 55 R C -1.481 174.878 176.300 0.100 0.000 0.959 55 R CA -0.652 55.477 56.100 0.049 0.000 0.851 55 R CB 1.394 31.600 30.300 -0.157 0.000 1.168 55 R HN 0.486 nan 8.270 nan 0.000 0.472 56 L N 0.376 121.691 121.223 0.153 0.000 2.332 56 L HA 0.562 4.905 4.340 0.005 0.000 0.269 56 L C 1.364 178.307 176.870 0.121 0.000 1.016 56 L CA -0.122 54.791 54.840 0.123 0.000 0.809 56 L CB 1.455 43.570 42.059 0.093 0.000 1.280 56 L HN 0.829 nan 8.230 nan 0.000 0.447 57 G N -0.428 108.433 108.800 0.101 0.000 2.179 57 G HA2 -0.212 3.751 3.960 0.005 0.000 0.257 57 G HA3 -0.212 3.751 3.960 0.005 0.000 0.257 57 G C 0.176 175.140 174.900 0.107 0.000 1.010 57 G CA -0.181 44.966 45.100 0.079 0.000 0.736 57 G HN 0.496 nan 8.290 nan 0.000 0.513 58 E N -0.327 119.974 120.200 0.169 0.000 2.331 58 E HA 0.391 4.744 4.350 0.005 0.000 0.272 58 E C 0.766 177.545 176.600 0.300 0.000 1.036 58 E CA -0.049 56.469 56.400 0.198 0.000 0.864 58 E CB 1.671 31.436 29.700 0.108 0.000 1.035 58 E HN 0.343 nan 8.360 nan 0.000 0.408 59 D N 1.150 121.693 120.400 0.239 0.000 3.136 59 D HA -0.069 4.574 4.640 0.005 0.000 0.254 59 D C 0.027 176.534 176.300 0.345 0.000 1.563 59 D CA -0.076 54.091 54.000 0.280 0.000 1.225 59 D CB 0.199 41.081 40.800 0.138 0.000 1.079 59 D HN 0.230 nan 8.370 nan 0.000 0.314 60 N N 1.240 120.052 118.700 0.187 0.000 2.416 60 N HA 0.030 4.773 4.740 0.005 0.000 0.265 60 N C 1.243 176.774 175.510 0.036 0.000 1.195 60 N CA 0.004 53.135 53.050 0.136 0.000 0.943 60 N CB 0.423 38.960 38.487 0.084 0.000 1.115 60 N HN 0.432 nan 8.380 nan 0.000 0.481 61 I N 0.350 120.857 120.570 -0.106 0.000 3.176 61 I HA 0.010 4.183 4.170 0.005 0.000 0.275 61 I C 0.587 176.619 176.117 -0.141 0.000 1.298 61 I CA 0.611 61.736 61.300 -0.292 0.000 1.445 61 I CB -0.090 37.477 38.000 -0.720 0.000 1.075 61 I HN 0.191 nan 8.210 nan 0.000 0.482 62 N N 0.792 119.459 118.700 -0.055 0.000 2.236 62 N HA 0.243 4.986 4.740 0.005 0.000 0.196 62 N C -0.326 175.191 175.510 0.013 0.000 1.114 62 N CA 0.293 53.332 53.050 -0.018 0.000 0.859 62 N CB 1.539 40.024 38.487 -0.003 0.000 0.982 62 N HN 0.186 nan 8.380 nan 0.000 0.493 63 V N 1.076 121.005 119.914 0.025 0.000 2.638 63 V HA 0.321 4.444 4.120 0.005 0.000 0.306 63 V C 0.001 176.124 176.094 0.048 0.000 1.052 63 V CA -0.910 61.412 62.300 0.035 0.000 0.885 63 V CB 2.685 34.528 31.823 0.033 0.000 0.999 63 V HN -0.301 nan 8.190 nan 0.000 0.424 64 V N 4.340 124.281 119.914 0.044 0.000 2.405 64 V HA 0.204 4.327 4.120 0.005 0.000 0.264 64 V C 0.946 177.045 176.094 0.008 0.000 1.048 64 V CA 0.295 62.612 62.300 0.028 0.000 0.966 64 V CB 0.693 32.519 31.823 0.006 0.000 1.015 64 V HN 1.035 nan 8.190 nan 0.000 0.477 65 E N 3.444 123.648 120.200 0.007 0.000 2.473 65 E HA 0.290 4.643 4.350 0.005 0.000 0.204 65 E C 1.548 178.142 176.600 -0.010 0.000 0.994 65 E CA 0.635 57.039 56.400 0.007 0.000 0.945 65 E CB 0.873 30.587 29.700 0.024 0.000 0.990 65 E HN 0.998 nan 8.360 nan 0.000 0.493 66 G N 1.371 110.151 108.800 -0.032 0.000 2.227 66 G HA2 -0.160 3.803 3.960 0.005 0.000 0.168 66 G HA3 -0.160 3.803 3.960 0.005 0.000 0.168 66 G C 0.545 175.413 174.900 -0.053 0.000 1.006 66 G CA -0.232 44.840 45.100 -0.047 0.000 0.684 66 G HN 0.101 nan 8.290 nan 0.000 0.489 67 N N 0.754 119.429 118.700 -0.041 0.000 2.187 67 N HA 0.191 4.933 4.740 0.005 0.000 0.212 67 N C 0.050 175.533 175.510 -0.045 0.000 1.152 67 N CA 0.160 53.190 53.050 -0.033 0.000 0.872 67 N CB 0.796 39.280 38.487 -0.005 0.000 1.025 67 N HN 0.537 nan 8.380 nan 0.000 0.514 68 E N 0.989 121.131 120.200 -0.096 0.000 2.373 68 E HA 0.209 4.562 4.350 0.005 0.000 0.263 68 E C -0.185 176.295 176.600 -0.200 0.000 1.073 68 E CA 0.208 56.534 56.400 -0.123 0.000 0.894 68 E CB 0.935 30.489 29.700 -0.245 0.000 1.008 68 E HN 0.054 nan 8.360 nan 0.000 0.420 69 Q N 1.757 121.510 119.800 -0.079 0.000 2.310 69 Q HA 0.405 4.748 4.340 0.005 0.000 0.270 69 Q C -1.052 175.050 176.000 0.169 0.000 1.025 69 Q CA -0.282 55.490 55.803 -0.052 0.000 0.772 69 Q CB 1.670 30.409 28.738 0.002 0.000 1.253 69 Q HN 0.486 nan 8.270 nan 0.000 0.450 70 F N 3.758 123.690 119.950 -0.031 0.000 2.402 70 F HA 0.576 5.106 4.527 0.005 0.000 0.355 70 F C -0.011 175.765 175.800 -0.040 0.000 1.123 70 F CA -0.984 56.992 58.000 -0.040 0.000 1.021 70 F CB 1.134 40.108 39.000 -0.043 0.000 1.160 70 F HN 0.284 nan 8.300 nan 0.000 0.451 71 I N 2.272 122.920 120.570 0.130 0.000 2.534 71 I HA 0.189 4.362 4.170 0.005 0.000 0.288 71 I C -0.408 175.708 176.117 -0.002 0.000 1.077 71 I CA -0.571 60.755 61.300 0.044 0.000 1.051 71 I CB 2.233 40.243 38.000 0.016 0.000 1.234 71 I HN 0.408 nan 8.210 nan 0.000 0.425 72 S N 3.808 119.498 115.700 -0.017 0.000 2.564 72 S HA 0.433 4.906 4.470 0.005 0.000 0.278 72 S C 0.383 174.948 174.600 -0.059 0.000 1.333 72 S CA -0.653 57.523 58.200 -0.040 0.000 1.048 72 S CB 1.153 64.331 63.200 -0.037 0.000 0.900 72 S HN 0.684 nan 8.310 nan 0.000 0.505 73 A N 2.204 124.986 122.820 -0.063 0.000 2.440 73 A HA 0.359 4.682 4.320 0.005 0.000 0.251 73 A C 1.285 178.822 177.584 -0.078 0.000 1.089 73 A CA -0.170 51.820 52.037 -0.078 0.000 0.779 73 A CB 0.074 19.042 19.000 -0.053 0.000 1.022 73 A HN 0.926 nan 8.150 nan 0.000 0.492 74 S N 1.306 116.938 115.700 -0.113 0.000 2.470 74 S HA 0.160 4.633 4.470 0.005 0.000 0.222 74 S C 0.486 175.046 174.600 -0.067 0.000 1.024 74 S CA 0.626 58.770 58.200 -0.093 0.000 0.931 74 S CB -0.257 62.870 63.200 -0.122 0.000 0.791 74 S HN 0.914 nan 8.310 nan 0.000 0.513 75 K N -0.208 120.144 120.400 -0.081 0.000 2.562 75 K HA 0.656 4.979 4.320 0.005 0.000 0.267 75 K C -1.702 174.920 176.600 0.036 0.000 0.938 75 K CA -0.665 55.617 56.287 -0.008 0.000 0.840 75 K CB 1.631 34.134 32.500 0.004 0.000 1.390 75 K HN -0.076 nan 8.250 nan 0.000 0.428 76 S N 1.721 117.498 115.700 0.128 0.000 2.500 76 S HA 0.591 5.064 4.470 0.005 0.000 0.301 76 S C -0.755 173.968 174.600 0.206 0.000 1.092 76 S CA -0.806 57.514 58.200 0.201 0.000 1.030 76 S CB 0.662 64.043 63.200 0.302 0.000 1.031 76 S HN 0.502 nan 8.310 nan 0.000 0.483 77 I N 2.831 123.543 120.570 0.238 0.000 2.439 77 I HA 0.332 4.505 4.170 0.005 0.000 0.283 77 I C -0.604 175.674 176.117 0.267 0.000 1.023 77 I CA -0.775 60.661 61.300 0.227 0.000 1.100 77 I CB 1.637 39.778 38.000 0.235 0.000 1.238 77 I HN 0.243 nan 8.210 nan 0.000 0.445 78 V N 5.111 125.119 119.914 0.157 0.000 2.649 78 V HA 0.089 4.212 4.120 0.005 0.000 0.292 78 V C 0.722 176.910 176.094 0.157 0.000 1.055 78 V CA -0.397 61.967 62.300 0.106 0.000 1.023 78 V CB 0.953 32.749 31.823 -0.045 0.000 0.992 78 V HN 0.616 nan 8.190 nan 0.000 0.480 79 H N 7.733 126.770 119.070 -0.054 0.000 3.094 79 H HA 0.004 4.563 4.556 0.005 0.000 0.320 79 H C -1.401 173.850 175.328 -0.129 0.000 1.000 79 H CA -0.870 54.964 56.048 -0.358 0.000 1.413 79 H CB 1.513 30.909 29.762 -0.610 0.000 1.405 79 H HN 0.420 nan 8.280 nan 0.000 0.586 80 P HA -0.101 nan 4.420 nan 0.000 0.219 80 P C 0.740 178.070 177.300 0.050 0.000 1.146 80 P CA 1.007 64.029 63.100 -0.131 0.000 0.808 80 P CB 0.401 31.987 31.700 -0.190 0.000 0.779 81 S N -2.111 113.751 115.700 0.269 0.000 2.568 81 S HA 0.089 4.562 4.470 0.005 0.000 0.232 81 S C 0.286 174.986 174.600 0.167 0.000 0.975 81 S CA -0.657 57.670 58.200 0.211 0.000 0.949 81 S CB -0.843 62.485 63.200 0.213 0.000 0.829 81 S HN 0.192 nan 8.310 nan 0.000 0.479 82 Y N 3.574 123.919 120.300 0.075 0.000 2.721 82 Y HA 0.098 4.650 4.550 0.005 0.000 0.329 82 Y C 0.270 176.165 175.900 -0.009 0.000 1.211 82 Y CA 0.141 58.243 58.100 0.003 0.000 1.512 82 Y CB 0.295 38.760 38.460 0.008 0.000 1.249 82 Y HN 0.067 nan 8.280 nan 0.000 0.549 83 N N 3.980 122.318 118.700 -0.603 0.000 2.479 83 N HA 0.044 4.787 4.740 0.005 0.000 0.261 83 N C 0.145 175.115 175.510 -0.900 0.000 0.979 83 N CA 0.135 52.833 53.050 -0.587 0.000 0.930 83 N CB 1.475 39.783 38.487 -0.298 0.000 1.172 83 N HN 0.814 nan 8.380 nan 0.000 0.499 84 S N 2.531 117.719 115.700 -0.853 0.000 2.515 84 S HA -0.022 4.451 4.470 0.005 0.000 0.231 84 S C 1.146 175.564 174.600 -0.303 0.000 0.987 84 S CA 0.527 58.384 58.200 -0.570 0.000 0.936 84 S CB -0.164 62.912 63.200 -0.206 0.000 0.766 84 S HN 0.639 nan 8.310 nan 0.000 0.528 85 N N 1.252 119.779 118.700 -0.289 0.000 2.251 85 N HA -0.042 4.701 4.740 0.005 0.000 0.181 85 N C 1.689 177.036 175.510 -0.271 0.000 1.019 85 N CA 1.543 54.460 53.050 -0.222 0.000 0.862 85 N CB -0.052 38.330 38.487 -0.174 0.000 0.992 85 N HN 0.707 nan 8.380 nan 0.000 0.429 86 T N -1.636 112.744 114.554 -0.289 0.000 3.022 86 T HA 0.252 4.605 4.350 0.005 0.000 0.250 86 T C 0.918 175.396 174.700 -0.370 0.000 1.060 86 T CA -0.168 61.742 62.100 -0.317 0.000 1.013 86 T CB 0.148 68.892 68.868 -0.207 0.000 0.982 86 T HN 0.144 nan 8.240 nan 0.000 0.508 87 L N 0.105 121.153 121.223 -0.292 0.000 4.429 87 L HA -0.173 4.170 4.340 0.005 0.000 0.422 87 L C 0.134 177.028 176.870 0.040 0.000 1.149 87 L CA 0.177 54.964 54.840 -0.089 0.000 0.972 87 L CB -2.452 39.502 42.059 -0.176 0.000 2.059 87 L HN 0.419 nan 8.230 nan 0.000 0.870 88 N N 1.780 120.455 118.700 -0.041 0.000 2.492 88 N HA 0.131 4.874 4.740 0.005 0.000 0.262 88 N C 0.599 176.158 175.510 0.082 0.000 1.202 88 N CA 1.094 54.163 53.050 0.031 0.000 0.926 88 N CB 0.173 38.650 38.487 -0.016 0.000 1.078 88 N HN 0.302 nan 8.380 nan 0.000 0.454 89 N N 0.453 119.202 118.700 0.082 0.000 2.780 89 N HA -0.209 4.534 4.740 0.005 0.000 0.247 89 N C -1.598 173.908 175.510 -0.005 0.000 1.076 89 N CA 0.407 53.418 53.050 -0.066 0.000 0.688 89 N CB -0.986 37.376 38.487 -0.210 0.000 0.957 89 N HN 0.580 nan 8.380 nan 0.000 0.551 90 D N 1.277 121.711 120.400 0.057 0.000 2.551 90 D HA 0.406 5.049 4.640 0.005 0.000 0.223 90 D C -0.434 175.787 176.300 -0.132 0.000 1.144 90 D CA 0.189 54.221 54.000 0.052 0.000 1.025 90 D CB 0.045 40.985 40.800 0.234 0.000 1.085 90 D HN 0.478 nan 8.370 nan 0.000 0.506 91 I N 2.327 122.749 120.570 -0.247 0.000 2.775 91 I HA 0.397 4.570 4.170 0.005 0.000 0.295 91 I C -1.811 174.279 176.117 -0.045 0.000 1.287 91 I CA -0.829 60.359 61.300 -0.187 0.000 1.029 91 I CB 1.646 39.418 38.000 -0.379 0.000 1.282 91 I HN 0.210 nan 8.210 nan 0.000 0.426 92 M N 7.535 127.194 119.600 0.099 0.000 2.465 92 M HA 0.560 5.043 4.480 0.005 0.000 0.284 92 M C -2.359 174.094 176.300 0.254 0.000 1.212 92 M CA -0.626 54.802 55.300 0.214 0.000 0.910 92 M CB 2.361 35.025 32.600 0.105 0.000 1.725 92 M HN 0.514 nan 8.290 nan 0.000 0.477 93 L N 3.923 125.326 121.223 0.299 0.000 2.325 93 L HA 0.684 5.027 4.340 0.005 0.000 0.278 93 L C -1.059 176.021 176.870 0.351 0.000 1.023 93 L CA -0.738 54.280 54.840 0.297 0.000 0.811 93 L CB 2.106 44.270 42.059 0.174 0.000 1.249 93 L HN 0.689 nan 8.230 nan 0.000 0.431 94 I N 2.721 123.494 120.570 0.339 0.000 2.478 94 I HA 0.315 4.488 4.170 0.005 0.000 0.287 94 I C -0.430 175.649 176.117 -0.065 0.000 1.042 94 I CA -0.549 60.837 61.300 0.144 0.000 1.067 94 I CB 2.029 40.078 38.000 0.081 0.000 1.233 94 I HN 0.497 nan 8.210 nan 0.000 0.431 95 K N 6.825 126.957 120.400 -0.446 0.000 2.172 95 K HA 0.603 4.926 4.320 0.005 0.000 0.276 95 K C -0.982 175.326 176.600 -0.487 0.000 1.013 95 K CA -0.569 55.118 56.287 -1.000 0.000 0.913 95 K CB 1.095 32.719 32.500 -1.460 0.000 1.055 95 K HN 0.540 nan 8.250 nan 0.000 0.461 96 L N 3.132 124.099 121.223 -0.427 0.000 2.350 96 L HA 0.130 4.473 4.340 0.005 0.000 0.275 96 L C 1.612 178.358 176.870 -0.206 0.000 1.099 96 L CA -0.453 54.249 54.840 -0.229 0.000 0.808 96 L CB 1.295 43.262 42.059 -0.153 0.000 1.149 96 L HN 0.646 nan 8.230 nan 0.000 0.442 97 K N 1.414 121.734 120.400 -0.133 0.000 2.147 97 K HA -0.063 4.260 4.320 0.005 0.000 0.205 97 K C 0.776 177.326 176.600 -0.084 0.000 1.049 97 K CA 1.218 57.444 56.287 -0.102 0.000 0.936 97 K CB -0.082 32.377 32.500 -0.067 0.000 0.722 97 K HN 0.885 nan 8.250 nan 0.000 0.446 98 S N -1.658 113.999 115.700 -0.072 0.000 2.569 98 S HA 0.785 5.258 4.470 0.005 0.000 0.280 98 S C -0.426 174.142 174.600 -0.053 0.000 1.111 98 S CA -0.610 57.558 58.200 -0.053 0.000 0.887 98 S CB 1.924 65.104 63.200 -0.033 0.000 1.095 98 S HN 0.436 nan 8.310 nan 0.000 0.476 99 A N 1.445 124.242 122.820 -0.039 0.000 2.425 99 A HA 0.689 5.012 4.320 0.005 0.000 0.249 99 A C 0.797 178.374 177.584 -0.012 0.000 1.084 99 A CA -0.095 51.926 52.037 -0.027 0.000 0.781 99 A CB -0.528 18.466 19.000 -0.010 0.000 1.019 99 A HN 1.687 nan 8.150 nan 0.000 0.490 100 A N 1.784 124.604 122.820 -0.000 0.000 2.445 100 A HA 0.467 4.790 4.320 0.005 0.000 0.242 100 A C 0.800 178.393 177.584 0.014 0.000 1.075 100 A CA 0.514 52.559 52.037 0.013 0.000 0.777 100 A CB 0.020 19.037 19.000 0.029 0.000 1.013 100 A HN 1.448 nan 8.150 nan 0.000 0.493 101 S N 1.985 117.692 115.700 0.011 0.000 2.411 101 S HA 0.475 4.948 4.470 0.005 0.000 0.294 101 S C -0.256 174.354 174.600 0.018 0.000 1.115 101 S CA -0.593 57.613 58.200 0.010 0.000 1.071 101 S CB -0.738 62.462 63.200 -0.000 0.000 0.967 101 S HN 0.487 nan 8.310 nan 0.000 0.488 102 L N 5.608 126.845 121.223 0.024 0.000 2.349 102 L HA 0.502 4.845 4.340 0.005 0.000 0.275 102 L C 0.312 177.197 176.870 0.026 0.000 1.115 102 L CA -0.544 54.315 54.840 0.032 0.000 0.820 102 L CB 0.445 42.527 42.059 0.039 0.000 1.135 102 L HN 0.828 nan 8.230 nan 0.000 0.445 103 N N -0.925 117.792 118.700 0.029 0.000 3.364 103 N HA 0.127 4.870 4.740 0.005 0.000 0.294 103 N C 0.246 175.773 175.510 0.028 0.000 1.562 103 N CA -0.250 52.814 53.050 0.023 0.000 0.862 103 N CB 0.535 39.030 38.487 0.014 0.000 1.691 103 N HN 0.309 nan 8.380 nan 0.000 0.572 104 S N -0.739 114.975 115.700 0.023 0.000 2.442 104 S HA -0.076 4.397 4.470 0.005 0.000 0.236 104 S C 1.140 175.755 174.600 0.025 0.000 1.007 104 S CA 0.788 59.003 58.200 0.025 0.000 0.965 104 S CB -0.380 62.832 63.200 0.020 0.000 0.773 104 S HN 0.582 nan 8.310 nan 0.000 0.504 105 R N -0.005 120.507 120.500 0.021 0.000 2.312 105 R HA 0.380 4.723 4.340 0.005 0.000 0.205 105 R C -0.708 175.608 176.300 0.025 0.000 0.904 105 R CA 0.144 56.255 56.100 0.018 0.000 1.052 105 R CB 0.756 31.065 30.300 0.015 0.000 1.014 105 R HN 0.280 nan 8.270 nan 0.000 0.503 106 V N 0.897 120.832 119.914 0.036 0.000 2.445 106 V HA 0.675 4.798 4.120 0.005 0.000 0.283 106 V C -0.904 175.228 176.094 0.064 0.000 1.014 106 V CA -0.841 61.489 62.300 0.050 0.000 0.852 106 V CB 1.384 33.233 31.823 0.044 0.000 1.021 106 V HN 0.171 nan 8.190 nan 0.000 0.435 107 A N 3.321 126.197 122.820 0.092 0.000 2.549 107 A HA 0.926 5.249 4.320 0.005 0.000 0.297 107 A C -0.119 177.559 177.584 0.156 0.000 1.061 107 A CA -0.369 51.734 52.037 0.110 0.000 0.690 107 A CB 2.030 21.098 19.000 0.112 0.000 1.287 107 A HN 0.925 nan 8.150 nan 0.000 0.402 108 S N 0.431 116.206 115.700 0.125 0.000 2.652 108 S HA 0.713 5.186 4.470 0.005 0.000 0.270 108 S C -0.205 174.452 174.600 0.095 0.000 1.243 108 S CA -0.367 57.907 58.200 0.123 0.000 0.999 108 S CB 1.073 64.326 63.200 0.087 0.000 0.973 108 S HN 1.287 nan 8.310 nan 0.000 0.544 109 I N 1.086 121.668 120.570 0.020 0.000 2.441 109 I HA 0.442 4.615 4.170 0.005 0.000 0.295 109 I C -0.160 175.901 176.117 -0.094 0.000 0.994 109 I CA -0.221 60.990 61.300 -0.148 0.000 1.144 109 I CB 1.771 39.457 38.000 -0.523 0.000 1.314 109 I HN 0.767 nan 8.210 nan 0.000 0.445 110 S N 6.827 122.473 115.700 -0.090 0.000 2.562 110 S HA 0.400 4.873 4.470 0.005 0.000 0.281 110 S C -0.002 174.564 174.600 -0.056 0.000 1.333 110 S CA -0.463 57.705 58.200 -0.053 0.000 1.052 110 S CB 0.206 63.379 63.200 -0.044 0.000 0.884 110 S HN 0.480 nan 8.310 nan 0.000 0.506 111 L N 4.079 125.285 121.223 -0.028 0.000 2.436 111 L HA 0.314 4.657 4.340 0.005 0.000 0.265 111 L C -1.939 174.923 176.870 -0.014 0.000 1.168 111 L CA -1.938 52.895 54.840 -0.011 0.000 0.815 111 L CB -0.080 41.982 42.059 0.005 0.000 1.109 111 L HN 0.371 nan 8.230 nan 0.000 0.462 112 P HA 0.061 nan 4.420 nan 0.000 0.275 112 P C 0.276 177.572 177.300 -0.008 0.000 1.228 112 P CA -0.334 62.758 63.100 -0.014 0.000 0.786 112 P CB 0.801 32.493 31.700 -0.012 0.000 0.927 113 T N -2.244 112.300 114.554 -0.016 0.000 3.037 113 T HA 0.187 4.540 4.350 0.005 0.000 0.251 113 T C 0.590 175.280 174.700 -0.016 0.000 1.079 113 T CA 0.396 62.488 62.100 -0.013 0.000 1.067 113 T CB -0.278 68.581 68.868 -0.014 0.000 0.948 113 T HN 0.570 nan 8.240 nan 0.000 0.496 114 S N -0.722 114.963 115.700 -0.024 0.000 2.625 114 S HA 0.601 5.074 4.470 0.005 0.000 0.271 114 S C -0.595 173.977 174.600 -0.046 0.000 1.161 114 S CA -1.053 57.128 58.200 -0.031 0.000 0.820 114 S CB 0.865 64.046 63.200 -0.031 0.000 1.137 114 S HN 0.346 nan 8.310 nan 0.000 0.470 115 c N 1.780 120.346 118.600 -0.056 0.000 2.604 115 c HA 0.830 5.403 4.570 0.005 0.000 0.396 115 c C 1.294 175.318 174.090 -0.109 0.000 1.282 115 c CA -0.081 56.195 56.329 -0.087 0.000 2.292 115 c CB -0.089 42.370 42.510 -0.084 0.000 2.633 115 c HN 1.044 nan 8.230 nan 0.000 0.620 116 A N 2.253 124.972 122.820 -0.167 0.000 2.293 116 A HA 0.637 4.960 4.320 0.005 0.000 0.302 116 A C 0.359 177.844 177.584 -0.165 0.000 1.119 116 A CA -0.194 51.743 52.037 -0.166 0.000 0.823 116 A CB 0.348 19.222 19.000 -0.210 0.000 1.097 116 A HN 1.100 nan 8.150 nan 0.000 0.491 117 S N 1.040 116.670 115.700 -0.118 0.000 2.646 117 S HA 0.661 5.134 4.470 0.005 0.000 0.276 117 S C 0.419 174.964 174.600 -0.091 0.000 1.222 117 S CA -0.152 57.993 58.200 -0.091 0.000 1.014 117 S CB 1.113 64.276 63.200 -0.061 0.000 0.991 117 S HN 1.893 nan 8.310 nan 0.000 0.533 118 A N 0.820 123.601 122.820 -0.065 0.000 2.561 118 A HA 0.490 4.813 4.320 0.005 0.000 0.234 118 A C 1.550 179.108 177.584 -0.044 0.000 1.055 118 A CA 0.287 52.296 52.037 -0.046 0.000 0.756 118 A CB -1.422 17.564 19.000 -0.022 0.000 0.986 118 A HN 2.450 nan 8.150 nan 0.000 0.505 119 G N 1.438 110.212 108.800 -0.044 0.000 2.241 119 G HA2 -0.220 3.743 3.960 0.005 0.000 0.244 119 G HA3 -0.220 3.743 3.960 0.005 0.000 0.244 119 G C 0.549 175.423 174.900 -0.044 0.000 0.998 119 G CA 0.468 45.545 45.100 -0.039 0.000 0.621 119 G HN 1.301 nan 8.290 nan 0.000 0.519 120 T N 1.641 116.161 114.554 -0.056 0.000 2.928 120 T HA 0.424 4.777 4.350 0.005 0.000 0.305 120 T C 0.355 175.023 174.700 -0.052 0.000 1.035 120 T CA 0.529 62.596 62.100 -0.056 0.000 1.145 120 T CB 1.430 70.252 68.868 -0.078 0.000 0.963 120 T HN 0.421 nan 8.240 nan 0.000 0.545 121 Q N 1.402 121.183 119.800 -0.033 0.000 2.288 121 Q HA 0.424 4.767 4.340 0.005 0.000 0.254 121 Q C -0.911 175.078 176.000 -0.018 0.000 0.932 121 Q CA -0.078 55.714 55.803 -0.018 0.000 0.902 121 Q CB 0.465 29.206 28.738 0.006 0.000 1.203 121 Q HN 0.810 nan 8.270 nan 0.000 0.415 122 c N 2.384 120.975 118.600 -0.016 0.000 2.848 122 c HA 0.675 5.248 4.570 0.005 0.000 0.317 122 c C -1.101 172.997 174.090 0.013 0.000 1.260 122 c CA -1.029 55.291 56.329 -0.015 0.000 1.656 122 c CB 1.196 43.680 42.510 -0.043 0.000 2.174 122 c HN 0.817 nan 8.230 nan 0.000 0.479 123 L N 2.336 123.573 121.223 0.025 0.000 2.298 123 L HA 0.699 5.042 4.340 0.005 0.000 0.284 123 L C -0.809 176.074 176.870 0.020 0.000 1.013 123 L CA 0.044 54.911 54.840 0.046 0.000 0.824 123 L CB 0.307 42.419 42.059 0.087 0.000 1.221 123 L HN 0.568 nan 8.230 nan 0.000 0.418 124 I N 4.305 124.867 120.570 -0.012 0.000 2.441 124 I HA 0.626 4.799 4.170 0.005 0.000 0.295 124 I C -0.232 175.847 176.117 -0.063 0.000 0.994 124 I CA -0.369 60.915 61.300 -0.028 0.000 1.144 124 I CB 1.873 39.851 38.000 -0.038 0.000 1.314 124 I HN 0.733 nan 8.210 nan 0.000 0.445 125 S N 3.395 119.055 115.700 -0.067 0.000 2.564 125 S HA 1.000 5.473 4.470 0.005 0.000 0.274 125 S C -0.562 173.928 174.600 -0.183 0.000 1.124 125 S CA -0.685 57.406 58.200 -0.181 0.000 0.869 125 S CB 2.486 65.541 63.200 -0.242 0.000 1.105 125 S HN 1.136 nan 8.310 nan 0.000 0.472 126 G N -0.090 108.512 108.800 -0.330 0.000 2.316 126 G HA2 0.383 4.346 3.960 0.005 0.000 0.296 126 G HA3 0.383 4.346 3.960 0.005 0.000 0.296 126 G C -1.368 173.316 174.900 -0.359 0.000 1.399 126 G CA -0.785 44.148 45.100 -0.277 0.000 0.833 126 G HN 0.644 nan 8.290 nan 0.000 0.565 127 W N 1.216 122.473 121.300 -0.071 0.000 3.067 127 W HA 0.387 5.051 4.660 0.007 0.000 0.417 127 W C 1.111 177.655 176.519 0.042 0.000 1.029 127 W CA -0.113 57.156 57.345 -0.127 0.000 1.992 127 W CB 0.804 29.992 29.460 -0.453 0.000 1.122 127 W HN 0.815 nan 8.180 nan 0.000 0.681 128 G N 1.274 110.233 108.800 0.266 0.000 2.653 128 G HA2 -0.087 3.876 3.960 0.005 0.000 0.265 128 G HA3 -0.087 3.876 3.960 0.005 0.000 0.265 128 G C 0.068 174.985 174.900 0.029 0.000 1.237 128 G CA -0.368 44.898 45.100 0.277 0.000 0.946 128 G HN -0.023 nan 8.290 nan 0.000 0.522 129 N N -1.005 117.547 118.700 -0.246 0.000 2.407 129 N HA 0.011 4.754 4.740 0.005 0.000 0.250 129 N C 1.459 176.819 175.510 -0.250 0.000 1.236 129 N CA 0.818 53.494 53.050 -0.624 0.000 0.879 129 N CB 0.933 39.054 38.487 -0.611 0.000 1.088 129 N HN 0.474 nan 8.380 nan 0.000 0.450 130 T N -1.345 113.075 114.554 -0.222 0.000 3.054 130 T HA 0.287 4.640 4.350 0.005 0.000 0.255 130 T C 0.158 174.808 174.700 -0.084 0.000 1.035 130 T CA -0.083 61.952 62.100 -0.109 0.000 0.941 130 T CB 0.210 69.034 68.868 -0.074 0.000 1.026 130 T HN 0.167 nan 8.240 nan 0.000 0.533 131 K N 1.270 121.607 120.400 -0.106 0.000 2.138 131 K HA 0.620 4.943 4.320 0.005 0.000 0.263 131 K C 1.042 177.617 176.600 -0.042 0.000 0.965 131 K CA -0.724 55.527 56.287 -0.061 0.000 0.868 131 K CB 1.640 34.107 32.500 -0.054 0.000 1.083 131 K HN -0.020 nan 8.250 nan 0.000 0.443 132 S N 0.603 116.291 115.700 -0.019 0.000 2.425 132 S HA 0.035 4.508 4.470 0.005 0.000 0.225 132 S C -0.057 174.545 174.600 0.003 0.000 1.024 132 S CA 0.578 58.776 58.200 -0.003 0.000 0.951 132 S CB 0.208 63.410 63.200 0.003 0.000 0.796 132 S HN 0.490 nan 8.310 nan 0.000 0.498 133 S N 0.741 116.441 115.700 0.000 0.000 2.317 133 S HA 0.665 5.138 4.470 0.005 0.000 0.144 133 S C -0.158 174.445 174.600 0.005 0.000 1.660 133 S CA -0.306 57.898 58.200 0.007 0.000 1.273 133 S CB 0.919 64.124 63.200 0.009 0.000 1.330 133 S HN 0.683 nan 8.310 nan 0.000 0.395 134 G N 0.620 109.422 108.800 0.003 0.000 2.323 134 G HA2 0.471 4.433 3.960 0.005 0.000 0.291 134 G HA3 0.471 4.433 3.960 0.005 0.000 0.291 134 G C -1.622 173.277 174.900 -0.000 0.000 1.278 134 G CA -0.544 44.560 45.100 0.006 0.000 0.860 134 G HN 0.179 nan 8.290 nan 0.000 0.504 135 T N 0.377 114.938 114.554 0.011 0.000 2.937 135 T HA 0.703 5.056 4.350 0.005 0.000 0.297 135 T C -0.876 173.829 174.700 0.008 0.000 0.991 135 T CA -0.245 61.860 62.100 0.008 0.000 0.990 135 T CB 1.390 70.332 68.868 0.123 0.000 0.991 135 T HN 1.041 nan 8.240 nan 0.000 0.440 136 S N 2.770 118.403 115.700 -0.113 0.000 2.649 136 S HA 0.587 5.060 4.470 0.005 0.000 0.274 136 S C -1.786 172.712 174.600 -0.170 0.000 1.176 136 S CA -0.589 57.586 58.200 -0.041 0.000 0.988 136 S CB 0.525 63.714 63.200 -0.020 0.000 1.071 136 S HN 0.558 nan 8.310 nan 0.000 0.478 137 Y N 4.693 125.025 120.300 0.054 0.000 2.341 137 Y HA 0.528 5.081 4.550 0.006 0.000 0.337 137 Y C -1.714 174.227 175.900 0.069 0.000 1.014 137 Y CA -1.543 56.599 58.100 0.071 0.000 1.111 137 Y CB 1.330 39.839 38.460 0.082 0.000 1.194 137 Y HN 0.493 nan 8.280 nan 0.000 0.462 138 P HA 0.194 nan 4.420 nan 0.000 0.282 138 P C -0.567 176.858 177.300 0.208 0.000 1.259 138 P CA -0.355 62.837 63.100 0.153 0.000 0.826 138 P CB 1.861 33.619 31.700 0.097 0.000 1.064 139 D N -0.354 120.145 120.400 0.164 0.000 2.301 139 D HA 0.018 4.661 4.640 0.005 0.000 0.206 139 D C 0.897 177.356 176.300 0.264 0.000 0.979 139 D CA 0.794 54.889 54.000 0.159 0.000 0.874 139 D CB 0.219 41.075 40.800 0.093 0.000 0.968 139 D HN 0.266 nan 8.370 nan 0.000 0.510 140 V N -0.458 119.592 119.914 0.227 0.000 2.973 140 V HA 0.425 4.547 4.120 0.005 0.000 0.314 140 V C 0.074 176.190 176.094 0.036 0.000 1.066 140 V CA -1.248 61.188 62.300 0.226 0.000 1.021 140 V CB 1.691 33.573 31.823 0.098 0.000 1.076 140 V HN -0.126 nan 8.190 nan 0.000 0.462 141 L N 3.004 124.111 121.223 -0.194 0.000 2.416 141 L HA 0.446 4.789 4.340 0.005 0.000 0.272 141 L C 0.153 176.748 176.870 -0.457 0.000 1.161 141 L CA 0.549 54.931 54.840 -0.764 0.000 0.845 141 L CB 0.053 41.617 42.059 -0.825 0.000 1.119 141 L HN 0.746 nan 8.230 nan 0.000 0.464 142 K N 3.896 124.005 120.400 -0.485 0.000 2.156 142 K HA 0.556 4.879 4.320 0.005 0.000 0.250 142 K C -1.105 175.229 176.600 -0.443 0.000 0.955 142 K CA -0.404 55.659 56.287 -0.373 0.000 0.855 142 K CB 1.695 34.049 32.500 -0.243 0.000 1.101 142 K HN 0.619 nan 8.250 nan 0.000 0.434 143 c N 1.569 119.810 118.600 -0.598 0.000 2.802 143 c HA 0.676 5.249 4.570 0.005 0.000 0.307 143 c C -1.108 172.610 174.090 -0.619 0.000 1.222 143 c CA -0.827 55.090 56.329 -0.688 0.000 1.580 143 c CB 1.473 43.374 42.510 -1.015 0.000 2.119 143 c HN 0.746 nan 8.230 nan 0.000 0.479 144 L N 2.592 123.668 121.223 -0.245 0.000 2.505 144 L HA 0.526 4.869 4.340 0.005 0.000 0.266 144 L C -0.907 176.035 176.870 0.120 0.000 0.954 144 L CA -0.177 54.673 54.840 0.016 0.000 0.852 144 L CB 1.176 43.261 42.059 0.044 0.000 1.282 144 L HN 0.619 nan 8.230 nan 0.000 0.403 145 K N 3.865 124.411 120.400 0.244 0.000 2.227 145 K HA 0.861 5.184 4.320 0.005 0.000 0.280 145 K C -0.927 175.808 176.600 0.226 0.000 1.041 145 K CA -0.284 56.122 56.287 0.199 0.000 0.905 145 K CB 1.483 34.103 32.500 0.200 0.000 1.068 145 K HN 0.738 nan 8.250 nan 0.000 0.470 146 A N 4.522 127.405 122.820 0.106 0.000 2.547 146 A HA 0.535 4.858 4.320 0.005 0.000 0.297 146 A C -2.827 174.686 177.584 -0.117 0.000 1.056 146 A CA -1.460 50.561 52.037 -0.026 0.000 0.688 146 A CB 1.487 20.474 19.000 -0.023 0.000 1.282 146 A HN 0.433 nan 8.150 nan 0.000 0.400 147 P HA 0.456 nan 4.420 nan 0.000 0.281 147 P C -0.408 176.831 177.300 -0.102 0.000 1.249 147 P CA -0.288 62.726 63.100 -0.142 0.000 0.810 147 P CB 0.806 32.414 31.700 -0.154 0.000 1.008 148 I N 2.224 122.765 120.570 -0.047 0.000 2.618 148 I HA 0.019 4.192 4.170 0.005 0.000 0.284 148 I C 0.951 177.071 176.117 0.005 0.000 1.146 148 I CA 0.098 61.407 61.300 0.015 0.000 1.425 148 I CB -0.118 37.838 38.000 -0.074 0.000 1.383 148 I HN 0.136 nan 8.210 nan 0.000 0.562 149 L N 5.551 126.809 121.223 0.058 0.000 2.399 149 L HA 0.293 4.636 4.340 0.005 0.000 0.265 149 L C 0.752 177.652 176.870 0.050 0.000 1.089 149 L CA -0.602 54.259 54.840 0.034 0.000 0.802 149 L CB 1.370 43.454 42.059 0.041 0.000 1.180 149 L HN 0.697 nan 8.230 nan 0.000 0.454 150 S N -0.709 115.009 115.700 0.029 0.000 2.573 150 S HA -0.011 4.462 4.470 0.005 0.000 0.277 150 S C 0.536 175.166 174.600 0.051 0.000 1.346 150 S CA -0.647 57.571 58.200 0.030 0.000 1.034 150 S CB 0.843 64.054 63.200 0.019 0.000 0.879 150 S HN 0.584 nan 8.310 nan 0.000 0.528 151 D N 1.547 121.977 120.400 0.050 0.000 2.144 151 D HA -0.099 4.544 4.640 0.005 0.000 0.200 151 D C 2.315 178.650 176.300 0.058 0.000 0.978 151 D CA 1.737 55.777 54.000 0.066 0.000 0.833 151 D CB -0.506 40.330 40.800 0.059 0.000 0.961 151 D HN 0.765 nan 8.370 nan 0.000 0.470 152 S N 0.706 116.431 115.700 0.042 0.000 2.368 152 S HA -0.183 4.290 4.470 0.005 0.000 0.225 152 S C 2.182 176.802 174.600 0.034 0.000 1.030 152 S CA 1.772 59.993 58.200 0.035 0.000 0.999 152 S CB -0.547 62.668 63.200 0.024 0.000 0.844 152 S HN 0.268 nan 8.310 nan 0.000 0.459 153 S N 0.802 116.520 115.700 0.030 0.000 2.382 153 S HA -0.157 4.316 4.470 0.005 0.000 0.228 153 S C 2.158 176.778 174.600 0.033 0.000 1.027 153 S CA 0.938 59.151 58.200 0.022 0.000 0.991 153 S CB -1.440 61.770 63.200 0.017 0.000 0.823 153 S HN 0.706 nan 8.310 nan 0.000 0.469 154 c N 2.073 120.712 118.600 0.066 0.000 2.453 154 c HA 0.085 4.658 4.570 0.005 0.000 0.277 154 c C 2.749 176.927 174.090 0.146 0.000 1.262 154 c CA 1.162 57.558 56.329 0.111 0.000 1.718 154 c CB -1.214 41.367 42.510 0.117 0.000 2.031 154 c HN 0.665 nan 8.230 nan 0.000 0.480 155 K N 0.462 120.929 120.400 0.113 0.000 2.097 155 K HA -0.081 4.242 4.320 0.005 0.000 0.205 155 K C 2.252 178.903 176.600 0.085 0.000 1.050 155 K CA 1.644 58.001 56.287 0.118 0.000 0.938 155 K CB -0.233 32.321 32.500 0.089 0.000 0.718 155 K HN 0.431 nan 8.250 nan 0.000 0.442 156 S N 0.986 116.711 115.700 0.041 0.000 2.382 156 S HA -0.142 4.331 4.470 0.005 0.000 0.228 156 S C 2.099 176.673 174.600 -0.043 0.000 1.027 156 S CA 1.242 59.446 58.200 0.006 0.000 0.991 156 S CB -0.163 63.034 63.200 -0.005 0.000 0.823 156 S HN 0.433 nan 8.310 nan 0.000 0.469 157 A N -0.004 122.758 122.820 -0.097 0.000 1.930 157 A HA 0.021 4.344 4.320 0.005 0.000 0.217 157 A C 0.557 177.849 177.584 -0.486 0.000 1.175 157 A CA 0.962 52.799 52.037 -0.334 0.000 0.627 157 A CB -0.326 18.411 19.000 -0.437 0.000 0.815 157 A HN 0.585 nan 8.150 nan 0.000 0.443 158 Y N 0.001 120.336 120.300 0.058 0.000 2.511 158 Y HA 0.290 4.844 4.550 0.006 0.000 0.356 158 Y C -2.590 173.375 175.900 0.108 0.000 1.002 158 Y CA -2.698 55.474 58.100 0.120 0.000 1.127 158 Y CB 0.692 39.275 38.460 0.205 0.000 1.137 158 Y HN 0.144 nan 8.280 nan 0.000 0.652 159 P HA 0.086 nan 4.420 nan 0.000 0.267 159 P C 1.052 178.423 177.300 0.118 0.000 1.205 159 P CA 1.260 64.428 63.100 0.114 0.000 0.765 159 P CB 1.268 33.007 31.700 0.064 0.000 0.828 160 G N 3.096 111.955 108.800 0.098 0.000 2.179 160 G HA2 -0.294 3.669 3.960 0.005 0.000 0.260 160 G HA3 -0.294 3.669 3.960 0.005 0.000 0.260 160 G C 0.687 175.633 174.900 0.077 0.000 0.977 160 G CA 0.222 45.364 45.100 0.071 0.000 0.641 160 G HN 0.572 nan 8.290 nan 0.000 0.533 161 Q N -0.859 119.025 119.800 0.141 0.000 2.245 161 Q HA 0.363 4.706 4.340 0.005 0.000 0.236 161 Q C 0.492 176.623 176.000 0.218 0.000 0.842 161 Q CA -0.141 55.748 55.803 0.143 0.000 0.945 161 Q CB 1.126 29.987 28.738 0.206 0.000 1.122 161 Q HN 0.484 nan 8.270 nan 0.000 0.506 162 I N 2.288 122.985 120.570 0.211 0.000 2.353 162 I HA 0.200 4.373 4.170 0.005 0.000 0.293 162 I C 0.746 176.941 176.117 0.131 0.000 0.992 162 I CA -0.023 61.395 61.300 0.196 0.000 1.268 162 I CB 1.145 39.248 38.000 0.171 0.000 1.387 162 I HN 0.025 nan 8.210 nan 0.000 0.478 163 T N 0.971 115.600 114.554 0.125 0.000 2.948 163 T HA 0.266 4.619 4.350 0.005 0.000 0.285 163 T C 1.191 175.946 174.700 0.091 0.000 1.019 163 T CA -0.204 61.950 62.100 0.089 0.000 1.013 163 T CB 1.410 70.323 68.868 0.074 0.000 1.117 163 T HN 0.584 nan 8.240 nan 0.000 0.533 164 S N 0.539 116.278 115.700 0.064 0.000 2.493 164 S HA -0.108 4.365 4.470 0.005 0.000 0.243 164 S C 1.054 175.698 174.600 0.073 0.000 0.991 164 S CA 0.514 58.748 58.200 0.057 0.000 0.957 164 S CB -0.724 62.489 63.200 0.021 0.000 0.756 164 S HN 0.723 nan 8.310 nan 0.000 0.521 165 N N 0.966 119.723 118.700 0.095 0.000 2.276 165 N HA 0.343 5.086 4.740 0.005 0.000 0.212 165 N C -0.377 175.269 175.510 0.227 0.000 1.127 165 N CA 0.289 53.432 53.050 0.155 0.000 0.834 165 N CB 0.171 38.763 38.487 0.174 0.000 1.014 165 N HN 0.554 nan 8.380 nan 0.000 0.491 166 M N 0.257 119.975 119.600 0.197 0.000 2.518 166 M HA 0.464 4.947 4.480 0.005 0.000 0.300 166 M C -1.127 175.310 176.300 0.227 0.000 1.175 166 M CA -1.029 54.367 55.300 0.160 0.000 0.890 166 M CB 2.518 35.182 32.600 0.107 0.000 1.710 166 M HN -0.049 nan 8.290 nan 0.000 0.453 167 F N -0.933 119.057 119.950 0.066 0.000 2.629 167 F HA 0.877 5.406 4.527 0.003 0.000 0.316 167 F C -1.412 174.433 175.800 0.075 0.000 1.081 167 F CA -1.147 56.890 58.000 0.061 0.000 0.954 167 F CB 0.918 39.956 39.000 0.063 0.000 1.337 167 F HN 0.497 nan 8.300 nan 0.000 0.474 168 c N 2.058 120.752 118.600 0.156 0.000 2.366 168 c HA 0.973 5.546 4.570 0.005 0.000 0.345 168 c C 0.178 174.426 174.090 0.264 0.000 1.209 168 c CA -0.017 56.371 56.329 0.097 0.000 2.050 168 c CB 0.551 43.113 42.510 0.086 0.000 2.359 168 c HN 1.083 nan 8.230 nan 0.000 0.527 169 A N 1.651 124.620 122.820 0.248 0.000 2.572 169 A HA 0.986 5.309 4.320 0.005 0.000 0.295 169 A C -0.100 177.527 177.584 0.072 0.000 1.072 169 A CA 0.381 52.493 52.037 0.126 0.000 0.691 169 A CB 1.271 20.277 19.000 0.009 0.000 1.291 169 A HN 2.165 nan 8.150 nan 0.000 0.404 170 G N -0.486 108.238 108.800 -0.127 0.000 2.225 170 G HA2 0.328 4.291 3.960 0.005 0.000 0.203 170 G HA3 0.328 4.291 3.960 0.005 0.000 0.203 170 G C -1.628 172.944 174.900 -0.546 0.000 1.335 170 G CA -0.202 44.761 45.100 -0.228 0.000 1.183 170 G HN 1.362 nan 8.290 nan 0.000 0.488 171 Y N 0.428 120.760 120.300 0.052 0.000 2.354 171 Y HA 0.554 5.104 4.550 -0.000 0.000 0.330 171 Y C 1.320 177.235 175.900 0.025 0.000 1.011 171 Y CA -0.827 57.294 58.100 0.035 0.000 1.099 171 Y CB 1.788 40.266 38.460 0.030 0.000 1.179 171 Y HN 0.429 nan 8.280 nan 0.000 0.442 172 L N 1.953 123.248 121.223 0.120 0.000 2.265 172 L HA -0.159 4.184 4.340 0.005 0.000 0.215 172 L C 2.120 179.033 176.870 0.071 0.000 1.117 172 L CA 1.258 56.138 54.840 0.068 0.000 0.782 172 L CB -0.080 41.999 42.059 0.034 0.000 0.914 172 L HN 0.726 nan 8.230 nan 0.000 0.441 173 E N 0.884 121.146 120.200 0.103 0.000 2.418 173 E HA 0.053 4.406 4.350 0.005 0.000 0.197 173 E C 1.111 177.745 176.600 0.056 0.000 1.026 173 E CA 0.795 57.235 56.400 0.066 0.000 0.862 173 E CB -0.097 29.638 29.700 0.058 0.000 0.799 173 E HN 0.368 nan 8.360 nan 0.000 0.518 174 G N 0.104 108.957 108.800 0.089 0.000 2.681 174 G HA2 -0.061 3.902 3.960 0.005 0.000 0.220 174 G HA3 -0.061 3.902 3.960 0.005 0.000 0.220 174 G C 0.762 175.687 174.900 0.042 0.000 1.353 174 G CA 0.633 45.775 45.100 0.070 0.000 0.872 174 G HN 0.987 nan 8.290 nan 0.000 0.557 175 G N -1.761 107.053 108.800 0.024 0.000 2.299 175 G HA2 -0.155 3.808 3.960 0.005 0.000 0.237 175 G HA3 -0.155 3.808 3.960 0.005 0.000 0.237 175 G C 0.266 175.159 174.900 -0.011 0.000 1.027 175 G CA 1.604 46.698 45.100 -0.011 0.000 0.619 175 G HN 1.477 nan 8.290 nan 0.000 0.513 176 K N 0.410 120.828 120.400 0.029 0.000 2.535 176 K HA 0.625 4.948 4.320 0.005 0.000 0.250 176 K C -1.659 175.044 176.600 0.173 0.000 0.948 176 K CA -0.769 55.557 56.287 0.066 0.000 0.796 176 K CB 2.467 34.947 32.500 -0.032 0.000 1.216 176 K HN 0.154 nan 8.250 nan 0.000 0.432 177 D N 0.358 120.836 120.400 0.129 0.000 2.755 177 D HA 0.094 4.737 4.640 0.005 0.000 0.277 177 D C -1.012 175.351 176.300 0.104 0.000 1.261 177 D CA -0.305 53.776 54.000 0.136 0.000 0.759 177 D CB 1.626 42.487 40.800 0.103 0.000 1.279 177 D HN 0.431 nan 8.370 nan 0.000 0.420 178 S N -0.340 115.439 115.700 0.131 0.000 2.624 178 S HA 0.720 5.193 4.470 0.005 0.000 0.263 178 S C 0.200 174.840 174.600 0.067 0.000 1.287 178 S CA -0.390 57.874 58.200 0.107 0.000 0.990 178 S CB 1.407 64.709 63.200 0.170 0.000 0.950 178 S HN 0.699 nan 8.310 nan 0.000 0.561 179 c N -0.003 118.639 118.600 0.070 0.000 3.293 179 c HA 0.448 5.021 4.570 0.005 0.000 0.362 179 c C -1.330 172.829 174.090 0.116 0.000 1.539 179 c CA -0.597 55.771 56.329 0.065 0.000 1.201 179 c CB 0.999 43.523 42.510 0.023 0.000 1.770 179 c HN 0.964 nan 8.230 nan 0.000 0.440 180 Q N 0.733 120.615 119.800 0.135 0.000 2.304 180 Q HA 0.354 4.697 4.340 0.005 0.000 0.301 180 Q C 1.087 177.279 176.000 0.319 0.000 1.063 180 Q CA 1.596 57.531 55.803 0.221 0.000 0.947 180 Q CB 0.020 28.905 28.738 0.246 0.000 1.201 180 Q HN 1.656 nan 8.270 nan 0.000 0.389 181 G N 3.028 112.030 108.800 0.337 0.000 2.241 181 G HA2 -0.240 3.723 3.960 0.005 0.000 0.244 181 G HA3 -0.240 3.723 3.960 0.005 0.000 0.244 181 G C 0.458 175.602 174.900 0.407 0.000 0.998 181 G CA 0.242 45.595 45.100 0.421 0.000 0.621 181 G HN 0.592 nan 8.290 nan 0.000 0.519 182 D N 1.015 121.584 120.400 0.282 0.000 2.333 182 D HA 0.170 4.813 4.640 0.005 0.000 0.208 182 D C 1.415 177.832 176.300 0.194 0.000 0.984 182 D CA 0.756 54.890 54.000 0.225 0.000 0.873 182 D CB 0.037 40.930 40.800 0.154 0.000 0.935 182 D HN 0.383 nan 8.370 nan 0.000 0.521 183 S N -0.431 115.386 115.700 0.196 0.000 2.561 183 S HA 0.263 4.736 4.470 0.005 0.000 0.294 183 S C 1.587 176.221 174.600 0.056 0.000 1.294 183 S CA 0.840 59.141 58.200 0.167 0.000 1.055 183 S CB 0.872 64.232 63.200 0.267 0.000 0.819 183 S HN 0.480 nan 8.310 nan 0.000 0.503 184 G N 1.989 110.810 108.800 0.035 0.000 2.225 184 G HA2 -0.196 3.767 3.960 0.005 0.000 0.254 184 G HA3 -0.196 3.767 3.960 0.005 0.000 0.254 184 G C 0.437 175.379 174.900 0.069 0.000 0.988 184 G CA 0.021 45.121 45.100 -0.001 0.000 0.625 184 G HN 1.132 nan 8.290 nan 0.000 0.527 185 G N 0.709 109.575 108.800 0.111 0.000 2.616 185 G HA2 0.620 4.583 3.960 0.005 0.000 0.268 185 G HA3 0.620 4.583 3.960 0.005 0.000 0.268 185 G C -1.987 172.999 174.900 0.144 0.000 1.213 185 G CA -0.330 44.849 45.100 0.133 0.000 0.926 185 G HN 0.333 nan 8.290 nan 0.000 0.523 186 P HA 0.311 nan 4.420 nan 0.000 0.278 186 P C -0.788 176.574 177.300 0.103 0.000 1.238 186 P CA -0.362 62.834 63.100 0.159 0.000 0.794 186 P CB 1.770 33.647 31.700 0.295 0.000 0.955 187 V N 3.526 123.476 119.914 0.060 0.000 2.349 187 V HA 0.227 4.350 4.120 0.005 0.000 0.284 187 V C 0.168 176.266 176.094 0.006 0.000 1.014 187 V CA -0.644 61.649 62.300 -0.012 0.000 0.826 187 V CB 1.805 33.570 31.823 -0.096 0.000 1.009 187 V HN 0.262 nan 8.190 nan 0.000 0.431 188 V N 4.221 124.133 119.914 -0.004 0.000 2.417 188 V HA 0.525 4.648 4.120 0.005 0.000 0.291 188 V C -0.262 175.812 176.094 -0.034 0.000 1.024 188 V CA -0.307 61.963 62.300 -0.050 0.000 0.861 188 V CB 1.725 33.493 31.823 -0.092 0.000 0.985 188 V HN 0.996 nan 8.190 nan 0.000 0.436 189 c N 2.375 120.942 118.600 -0.055 0.000 2.482 189 c HA 0.535 5.108 4.570 0.005 0.000 0.317 189 c C 0.850 174.909 174.090 -0.052 0.000 1.197 189 c CA -0.918 55.380 56.329 -0.052 0.000 1.432 189 c CB 0.756 43.219 42.510 -0.078 0.000 2.062 189 c HN 0.979 nan 8.230 nan 0.000 0.471 190 S N 1.321 117.000 115.700 -0.035 0.000 3.491 190 S HA -0.097 4.376 4.470 0.005 0.000 0.371 190 S C 1.283 175.862 174.600 -0.035 0.000 0.980 190 S CA 1.649 59.831 58.200 -0.030 0.000 1.204 190 S CB -1.453 61.726 63.200 -0.035 0.000 0.915 190 S HN 2.484 nan 8.310 nan 0.000 0.482 191 G N -0.664 108.114 108.800 -0.037 0.000 2.168 191 G HA2 -0.317 3.646 3.960 0.005 0.000 0.263 191 G HA3 -0.317 3.646 3.960 0.005 0.000 0.263 191 G C -0.168 174.680 174.900 -0.086 0.000 0.977 191 G CA 0.756 45.825 45.100 -0.051 0.000 0.659 191 G HN 0.566 nan 8.290 nan 0.000 0.533 192 K N -0.494 119.851 120.400 -0.091 0.000 2.316 192 K HA 0.596 4.919 4.320 0.005 0.000 0.251 192 K C -0.383 176.151 176.600 -0.111 0.000 0.934 192 K CA -1.407 54.823 56.287 -0.095 0.000 0.802 192 K CB 2.123 34.585 32.500 -0.064 0.000 1.171 192 K HN 0.239 nan 8.250 nan 0.000 0.426 193 L N 3.672 124.828 121.223 -0.112 0.000 2.433 193 L HA 0.045 4.388 4.340 0.005 0.000 0.284 193 L C 0.890 177.758 176.870 -0.004 0.000 1.120 193 L CA 0.818 55.611 54.840 -0.079 0.000 0.879 193 L CB 0.144 42.164 42.059 -0.065 0.000 1.232 193 L HN 0.429 nan 8.230 nan 0.000 0.454 194 Q N 3.590 123.395 119.800 0.008 0.000 2.391 194 Q HA 0.371 4.714 4.340 0.005 0.000 0.211 194 Q C 0.574 176.702 176.000 0.213 0.000 0.908 194 Q CA 0.634 56.453 55.803 0.027 0.000 0.920 194 Q CB 1.059 29.730 28.738 -0.112 0.000 1.056 194 Q HN 0.765 nan 8.270 nan 0.000 0.523 195 G N 0.290 109.252 108.800 0.270 0.000 2.619 195 G HA2 0.677 4.640 3.960 0.005 0.000 0.296 195 G HA3 0.677 4.640 3.960 0.005 0.000 0.296 195 G C -1.245 173.787 174.900 0.220 0.000 1.334 195 G CA -0.546 44.790 45.100 0.393 0.000 0.934 195 G HN 0.012 nan 8.290 nan 0.000 0.476 196 I N 0.811 121.514 120.570 0.223 0.000 2.465 196 I HA 0.239 4.412 4.170 0.005 0.000 0.291 196 I C 0.033 176.298 176.117 0.246 0.000 1.014 196 I CA -1.092 60.320 61.300 0.187 0.000 1.093 196 I CB 2.396 40.469 38.000 0.121 0.000 1.267 196 I HN 0.134 nan 8.210 nan 0.000 0.431 197 V N 5.137 125.211 119.914 0.267 0.000 2.475 197 V HA -0.050 4.073 4.120 0.005 0.000 0.292 197 V C 0.857 177.021 176.094 0.115 0.000 1.003 197 V CA 0.786 63.221 62.300 0.224 0.000 1.120 197 V CB 0.528 32.482 31.823 0.219 0.000 0.937 197 V HN 0.983 nan 8.190 nan 0.000 0.476 198 S N 5.128 120.798 115.700 -0.049 0.000 3.142 198 S HA 0.362 4.835 4.470 0.005 0.000 0.223 198 S C 0.011 174.712 174.600 0.169 0.000 0.939 198 S CA 0.104 58.391 58.200 0.145 0.000 0.826 198 S CB 0.550 63.820 63.200 0.116 0.000 0.823 198 S HN 0.890 nan 8.310 nan 0.000 0.612 199 W N -0.328 120.808 121.300 -0.274 0.000 2.895 199 W HA 0.620 5.284 4.660 0.007 0.000 0.377 199 W C -0.380 175.942 176.519 -0.328 0.000 1.191 199 W CA -0.411 56.772 57.345 -0.270 0.000 1.179 199 W CB 0.223 29.518 29.460 -0.275 0.000 1.469 199 W HN 0.587 nan 8.180 nan 0.000 0.577 200 G N -0.033 108.762 108.800 -0.008 0.000 2.340 200 G HA2 0.396 4.359 3.960 0.005 0.000 0.299 200 G HA3 0.396 4.359 3.960 0.005 0.000 0.299 200 G C -1.963 173.075 174.900 0.231 0.000 1.291 200 G CA -0.285 44.722 45.100 -0.154 0.000 0.841 200 G HN 0.747 nan 8.290 nan 0.000 0.500 201 S N 0.158 116.049 115.700 0.318 0.000 2.532 201 S HA 0.610 5.083 4.470 0.005 0.000 0.318 201 S C 0.859 175.556 174.600 0.162 0.000 1.083 201 S CA 1.323 59.696 58.200 0.288 0.000 1.131 201 S CB -0.233 63.177 63.200 0.350 0.000 0.973 201 S HN 2.565 nan 8.310 nan 0.000 0.468 202 G N 3.521 112.393 108.800 0.119 0.000 2.601 202 G HA2 -0.215 3.748 3.960 0.005 0.000 0.252 202 G HA3 -0.215 3.748 3.960 0.005 0.000 0.252 202 G C -0.371 174.571 174.900 0.071 0.000 1.294 202 G CA -0.132 45.016 45.100 0.081 0.000 0.912 202 G HN 1.204 nan 8.290 nan 0.000 0.574 203 c N -0.574 118.058 118.600 0.053 0.000 2.535 203 c HA 0.846 5.419 4.570 0.005 0.000 0.319 203 c C 1.156 175.272 174.090 0.042 0.000 1.171 203 c CA 0.869 57.225 56.329 0.045 0.000 1.394 203 c CB 0.531 43.060 42.510 0.032 0.000 1.990 203 c HN 2.716 nan 8.230 nan 0.000 0.466 204 A N 1.971 124.822 122.820 0.053 0.000 2.861 204 A HA -0.176 4.147 4.320 0.005 0.000 0.261 204 A C 0.300 177.910 177.584 0.044 0.000 1.351 204 A CA 1.042 53.111 52.037 0.054 0.000 0.904 204 A CB -1.585 17.437 19.000 0.037 0.000 1.076 204 A HN 0.857 nan 8.150 nan 0.000 0.729 205 Q N 0.105 119.930 119.800 0.042 0.000 2.299 205 Q HA 0.333 4.676 4.340 0.005 0.000 0.246 205 Q C 0.404 176.418 176.000 0.023 0.000 0.935 205 Q CA -0.150 55.671 55.803 0.029 0.000 0.887 205 Q CB 0.750 29.505 28.738 0.028 0.000 1.223 205 Q HN 0.618 nan 8.270 nan 0.000 0.439 206 K N 2.168 122.576 120.400 0.013 0.000 2.448 206 K HA -0.084 4.239 4.320 0.005 0.000 0.278 206 K C -0.129 176.461 176.600 -0.016 0.000 1.009 206 K CA 0.083 56.376 56.287 0.009 0.000 0.995 206 K CB 0.280 32.783 32.500 0.005 0.000 0.917 206 K HN 0.494 nan 8.250 nan 0.000 0.481 207 N N 2.101 120.789 118.700 -0.021 0.000 2.741 207 N HA -0.154 4.589 4.740 0.005 0.000 0.251 207 N C -1.291 174.133 175.510 -0.144 0.000 1.112 207 N CA 1.043 54.053 53.050 -0.067 0.000 0.750 207 N CB -0.438 38.007 38.487 -0.070 0.000 1.119 207 N HN 0.568 nan 8.380 nan 0.000 0.561 208 K N -0.214 120.130 120.400 -0.093 0.000 2.920 208 K HA 0.300 4.623 4.320 0.005 0.000 0.175 208 K C -2.444 174.187 176.600 0.051 0.000 1.099 208 K CA -1.064 55.154 56.287 -0.115 0.000 0.939 208 K CB 2.128 34.597 32.500 -0.051 0.000 1.148 208 K HN 0.124 nan 8.250 nan 0.000 0.613 209 P HA 0.094 nan 4.420 nan 0.000 0.274 209 P C 0.437 177.770 177.300 0.055 0.000 1.256 209 P CA -0.167 62.986 63.100 0.090 0.000 0.795 209 P CB 0.852 32.597 31.700 0.075 0.000 1.038 210 G N -0.142 108.646 108.800 -0.020 0.000 2.491 210 G HA2 0.393 4.356 3.960 0.005 0.000 0.242 210 G HA3 0.393 4.356 3.960 0.005 0.000 0.242 210 G C -0.526 173.972 174.900 -0.669 0.000 1.266 210 G CA -0.347 44.557 45.100 -0.327 0.000 0.844 210 G HN 0.342 nan 8.290 nan 0.000 0.571 211 V N 1.823 121.026 119.914 -1.184 0.000 2.459 211 V HA 0.492 4.615 4.120 0.005 0.000 0.295 211 V C -0.960 174.304 176.094 -1.385 0.000 1.029 211 V CA -0.640 60.888 62.300 -1.287 0.000 0.874 211 V CB 1.017 31.679 31.823 -1.936 0.000 0.985 211 V HN 0.634 nan 8.190 nan 0.000 0.438 212 Y N 0.623 120.504 120.300 -0.699 0.000 2.477 212 Y HA 0.490 5.042 4.550 0.004 0.000 0.347 212 Y C 0.712 176.372 175.900 -0.399 0.000 0.981 212 Y CA -0.872 56.855 58.100 -0.621 0.000 1.033 212 Y CB 1.949 39.775 38.460 -1.057 0.000 1.245 212 Y HN 0.546 nan 8.280 nan 0.000 0.455 213 T N 2.680 117.250 114.554 0.026 0.000 2.870 213 T HA 0.066 4.419 4.350 0.005 0.000 0.300 213 T C 0.051 174.948 174.700 0.328 0.000 0.989 213 T CA -0.482 61.705 62.100 0.145 0.000 1.139 213 T CB 0.203 69.123 68.868 0.085 0.000 0.920 213 T HN 0.391 nan 8.240 nan 0.000 0.537 214 K N 3.944 124.605 120.400 0.436 0.000 2.150 214 K HA 0.215 4.537 4.320 0.005 0.000 0.261 214 K C 1.036 177.894 176.600 0.431 0.000 1.127 214 K CA -0.326 56.267 56.287 0.511 0.000 0.989 214 K CB -0.115 32.620 32.500 0.393 0.000 1.475 214 K HN 0.389 nan 8.250 nan 0.000 0.391 215 V N 3.031 123.170 119.914 0.375 0.000 2.469 215 V HA -0.360 3.763 4.120 0.005 0.000 0.251 215 V C 2.286 178.546 176.094 0.278 0.000 1.064 215 V CA 1.960 64.465 62.300 0.343 0.000 1.066 215 V CB -1.000 30.955 31.823 0.220 0.000 0.667 215 V HN 0.983 nan 8.190 nan 0.000 0.461 216 c N 0.109 118.798 118.600 0.147 0.000 2.419 216 c HA -0.043 4.530 4.570 0.005 0.000 0.283 216 c C 2.261 176.366 174.090 0.026 0.000 1.373 216 c CA 0.456 56.823 56.329 0.063 0.000 1.781 216 c CB -1.656 40.855 42.510 0.001 0.000 1.886 216 c HN 0.564 nan 8.230 nan 0.000 0.520 217 N N 0.193 118.876 118.700 -0.028 0.000 2.512 217 N HA 0.020 4.763 4.740 0.005 0.000 0.183 217 N C 0.764 176.051 175.510 -0.372 0.000 1.073 217 N CA 1.052 53.946 53.050 -0.259 0.000 0.911 217 N CB -0.382 37.821 38.487 -0.474 0.000 0.964 217 N HN 0.757 nan 8.380 nan 0.000 0.447 218 Y N -1.140 119.237 120.300 0.127 0.000 2.481 218 Y HA 0.258 4.811 4.550 0.004 0.000 0.247 218 Y C 1.794 177.852 175.900 0.263 0.000 1.151 218 Y CA -0.249 57.994 58.100 0.239 0.000 1.238 218 Y CB 0.289 38.915 38.460 0.276 0.000 1.179 218 Y HN -0.197 nan 8.280 nan 0.000 0.524 219 V N -0.991 119.062 119.914 0.232 0.000 2.343 219 V HA -0.265 3.858 4.120 0.005 0.000 0.247 219 V C 2.150 178.314 176.094 0.117 0.000 1.051 219 V CA 2.313 64.702 62.300 0.150 0.000 1.036 219 V CB -0.593 31.277 31.823 0.079 0.000 0.654 219 V HN 0.335 nan 8.190 nan 0.000 0.451 220 S N -1.324 114.449 115.700 0.123 0.000 2.368 220 S HA -0.258 4.215 4.470 0.005 0.000 0.225 220 S C 1.520 176.197 174.600 0.129 0.000 1.030 220 S CA 1.910 60.167 58.200 0.095 0.000 0.999 220 S CB -0.450 62.802 63.200 0.087 0.000 0.844 220 S HN 0.806 nan 8.310 nan 0.000 0.459 221 W N 2.221 123.553 121.300 0.054 0.000 2.358 221 W HA -0.040 4.623 4.660 0.005 0.000 0.303 221 W C 1.640 178.164 176.519 0.009 0.000 1.208 221 W CA 0.970 58.350 57.345 0.059 0.000 1.274 221 W CB -0.452 29.116 29.460 0.180 0.000 1.138 221 W HN 0.192 nan 8.180 nan 0.000 0.515 222 I N 0.925 121.462 120.570 -0.056 0.000 2.142 222 I HA -0.350 3.823 4.170 0.005 0.000 0.240 222 I C 2.431 178.287 176.117 -0.436 0.000 1.078 222 I CA 1.818 62.881 61.300 -0.395 0.000 1.343 222 I CB -0.649 37.298 38.000 -0.089 0.000 1.046 222 I HN -0.060 nan 8.210 nan 0.000 0.405 223 K N 0.318 120.576 120.400 -0.237 0.000 2.057 223 K HA -0.189 4.134 4.320 0.005 0.000 0.206 223 K C 2.186 178.634 176.600 -0.253 0.000 1.050 223 K CA 1.291 57.445 56.287 -0.223 0.000 0.935 223 K CB -0.162 32.270 32.500 -0.113 0.000 0.715 223 K HN 0.401 nan 8.250 nan 0.000 0.439 224 Q N -0.066 119.601 119.800 -0.222 0.000 2.079 224 Q HA -0.109 4.234 4.340 0.005 0.000 0.200 224 Q C 2.075 177.898 176.000 -0.295 0.000 0.974 224 Q CA 1.643 57.328 55.803 -0.196 0.000 0.840 224 Q CB -0.073 28.598 28.738 -0.112 0.000 0.898 224 Q HN 0.301 nan 8.270 nan 0.000 0.430 225 T N 1.176 115.430 114.554 -0.500 0.000 2.701 225 T HA -0.126 4.227 4.350 0.005 0.000 0.263 225 T C 1.857 176.206 174.700 -0.585 0.000 1.040 225 T CA 1.073 62.819 62.100 -0.590 0.000 1.147 225 T CB -0.204 68.056 68.868 -1.013 0.000 0.865 225 T HN 0.096 nan 8.240 nan 0.000 0.426 226 I N 1.724 121.806 120.570 -0.812 0.000 2.208 226 I HA -0.164 4.009 4.170 0.005 0.000 0.245 226 I C 2.669 178.548 176.117 -0.397 0.000 1.097 226 I CA 1.174 61.881 61.300 -0.988 0.000 1.363 226 I CB -0.503 36.784 38.000 -1.189 0.000 1.051 226 I HN 0.186 nan 8.210 nan 0.000 0.413 227 A N -1.277 121.375 122.820 -0.280 0.000 2.067 227 A HA -0.093 4.229 4.320 0.005 0.000 0.219 227 A C 2.353 179.895 177.584 -0.071 0.000 1.158 227 A CA 1.774 53.733 52.037 -0.129 0.000 0.661 227 A CB -0.431 18.501 19.000 -0.113 0.000 0.801 227 A HN 0.367 nan 8.150 nan 0.000 0.452 228 S N -0.354 115.289 115.700 -0.094 0.000 2.540 228 S HA 0.188 4.661 4.470 0.005 0.000 0.218 228 S C 0.407 175.017 174.600 0.015 0.000 0.977 228 S CA -0.460 57.716 58.200 -0.040 0.000 0.918 228 S CB -0.057 63.106 63.200 -0.063 0.000 0.806 228 S HN 0.594 nan 8.310 nan 0.000 0.496 229 N N 0.000 118.740 118.700 0.067 0.000 1.763 229 N HA 0.000 4.743 4.740 0.005 0.000 0.220 229 N CA 0.000 53.171 53.050 0.202 0.000 0.885 229 N CB 0.000 38.655 38.487 0.280 0.000 1.341 229 N HN 0.000 nan 8.380 nan 0.000 0.667