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 1lju_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDKKTIYFIX TGNSARSQMA EGWGKEILGE GWNVYSAGIE THGVNPKAIE DATA SEQUENCE AMKEVDIDIS NHTSDLIDND ILKQSDLVVT LcSDADNNcP ILPPNVKKEH DATA SEQUENCE WGFDDPAGKE WSEFQRVRDE IKLAIEKFKL R 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.257 176.300 -0.072 0.000 1.140 1 M CA 0.000 55.268 55.300 -0.053 0.000 0.988 1 M CB 0.000 32.564 32.600 -0.060 0.000 1.302 2 D N 1.867 122.219 120.400 -0.081 0.000 2.449 2 D HA 0.158 4.775 4.640 -0.039 0.000 0.236 2 D C -0.079 176.130 176.300 -0.151 0.000 1.149 2 D CA 0.482 54.425 54.000 -0.095 0.000 0.878 2 D CB 0.483 41.231 40.800 -0.087 0.000 1.198 2 D HN 0.211 nan 8.370 nan 0.000 0.446 3 K N 1.785 122.097 120.400 -0.147 0.000 2.382 3 K HA 0.117 4.414 4.320 -0.039 0.000 0.275 3 K C 0.312 176.726 176.600 -0.309 0.000 1.009 3 K CA 0.078 56.236 56.287 -0.215 0.000 0.970 3 K CB 0.767 33.187 32.500 -0.133 0.000 0.934 3 K HN 0.210 nan 8.250 nan 0.000 0.479 4 K N 1.164 121.221 120.400 -0.571 0.000 2.095 4 K HA 0.296 4.593 4.320 -0.039 0.000 0.252 4 K C -0.497 175.839 176.600 -0.440 0.000 0.977 4 K CA -0.552 55.309 56.287 -0.710 0.000 0.900 4 K CB 1.689 33.321 32.500 -1.446 0.000 1.060 4 K HN 0.414 nan 8.250 nan 0.000 0.449 5 T N 1.736 116.187 114.554 -0.173 0.000 2.841 5 T HA 0.422 4.748 4.350 -0.039 0.000 0.285 5 T C -0.826 173.986 174.700 0.188 0.000 0.991 5 T CA -0.606 61.509 62.100 0.024 0.000 0.966 5 T CB 0.813 69.654 68.868 -0.045 0.000 0.962 5 T HN 0.444 nan 8.240 nan 0.000 0.438 6 I N 3.125 123.817 120.570 0.204 0.000 2.493 6 I HA 0.569 4.716 4.170 -0.039 0.000 0.298 6 I C -1.557 174.497 176.117 -0.106 0.000 0.998 6 I CA -1.174 60.107 61.300 -0.032 0.000 1.137 6 I CB 1.591 39.432 38.000 -0.264 0.000 1.310 6 I HN 0.737 nan 8.210 nan 0.000 0.445 7 Y N 7.175 127.247 120.300 -0.380 0.000 2.332 7 Y HA 0.445 4.971 4.550 -0.040 0.000 0.326 7 Y C -1.384 174.279 175.900 -0.396 0.000 0.978 7 Y CA -1.086 56.879 58.100 -0.224 0.000 1.205 7 Y CB 1.194 39.613 38.460 -0.068 0.000 1.131 7 Y HN 0.434 nan 8.280 nan 0.000 0.462 8 F N 7.632 127.566 119.950 -0.028 0.000 2.390 8 F HA 0.382 4.887 4.527 -0.036 0.000 0.361 8 F C 0.364 176.012 175.800 -0.253 0.000 1.124 8 F CA -0.584 57.313 58.000 -0.172 0.000 1.149 8 F CB 0.532 39.468 39.000 -0.106 0.000 1.160 8 F HN 0.348 nan 8.300 nan 0.000 0.501 12 G N 1.151 109.808 108.800 -0.238 0.000 3.695 12 G HA2 0.331 4.268 3.960 -0.039 0.000 0.277 12 G HA3 0.331 4.268 3.960 -0.039 0.000 0.277 12 G C 0.094 174.878 174.900 -0.194 0.000 1.001 12 G CA 0.249 45.040 45.100 -0.514 0.000 0.837 12 G HN 0.623 nan 8.290 nan 0.000 0.492 13 N N 0.281 118.935 118.700 -0.076 0.000 2.699 13 N HA -0.267 4.450 4.740 -0.039 0.000 0.256 13 N C 0.997 176.535 175.510 0.048 0.000 0.993 13 N CA 0.482 53.531 53.050 -0.002 0.000 0.759 13 N CB -0.434 38.051 38.487 -0.003 0.000 0.906 13 N HN 0.329 nan 8.380 nan 0.000 0.541 14 S N -1.060 114.686 115.700 0.076 0.000 2.691 14 S HA 0.477 4.923 4.470 -0.039 0.000 0.241 14 S C 1.149 175.837 174.600 0.146 0.000 1.077 14 S CA 0.897 59.174 58.200 0.128 0.000 0.900 14 S CB 0.419 63.730 63.200 0.185 0.000 0.805 14 S HN 0.607 nan 8.310 nan 0.000 0.529 15 A N 1.106 124.010 122.820 0.141 0.000 1.876 15 A HA 0.471 4.768 4.320 -0.039 0.000 0.193 15 A C 1.764 179.400 177.584 0.087 0.000 1.883 15 A CA 0.072 52.210 52.037 0.169 0.000 1.052 15 A CB -0.416 18.742 19.000 0.264 0.000 1.049 15 A HN 0.319 nan 8.150 nan 0.000 0.615 16 R N 1.217 121.742 120.500 0.041 0.000 2.091 16 R HA -0.138 4.179 4.340 -0.039 0.000 0.238 16 R C 2.476 178.743 176.300 -0.054 0.000 1.136 16 R CA 2.058 58.147 56.100 -0.018 0.000 0.959 16 R CB -0.331 29.987 30.300 0.029 0.000 0.856 16 R HN 0.671 nan 8.270 nan 0.000 0.437 17 S N 0.293 115.991 115.700 -0.003 0.000 2.406 17 S HA -0.091 4.356 4.470 -0.039 0.000 0.228 17 S C 1.849 176.441 174.600 -0.014 0.000 1.020 17 S CA 0.526 58.717 58.200 -0.014 0.000 0.965 17 S CB 0.005 63.239 63.200 0.056 0.000 0.798 17 S HN 0.206 nan 8.310 nan 0.000 0.488 18 Q N 0.985 120.814 119.800 0.047 0.000 2.083 18 Q HA 0.175 4.492 4.340 -0.039 0.000 0.198 18 Q C 2.278 178.312 176.000 0.057 0.000 0.969 18 Q CA 1.121 57.000 55.803 0.127 0.000 0.838 18 Q CB -0.443 28.380 28.738 0.141 0.000 0.900 18 Q HN 0.632 nan 8.270 nan 0.000 0.436 19 M N -0.141 119.447 119.600 -0.019 0.000 2.229 19 M HA -0.068 4.389 4.480 -0.039 0.000 0.264 19 M C 2.199 178.459 176.300 -0.067 0.000 1.063 19 M CA 1.293 56.552 55.300 -0.069 0.000 1.114 19 M CB -0.314 32.284 32.600 -0.004 0.000 1.387 19 M HN 0.115 nan 8.290 nan 0.000 0.420 20 A N 0.027 122.721 122.820 -0.212 0.000 1.930 20 A HA -0.173 4.124 4.320 -0.039 0.000 0.217 20 A C 2.010 179.306 177.584 -0.479 0.000 1.175 20 A CA 1.648 53.351 52.037 -0.556 0.000 0.627 20 A CB -0.619 17.607 19.000 -1.290 0.000 0.815 20 A HN 0.539 nan 8.150 nan 0.000 0.443 21 E N -0.443 119.638 120.200 -0.199 0.000 2.072 21 E HA -0.091 4.236 4.350 -0.039 0.000 0.191 21 E C 2.070 178.754 176.600 0.139 0.000 0.985 21 E CA 0.893 57.329 56.400 0.059 0.000 0.801 21 E CB -0.351 29.400 29.700 0.086 0.000 0.750 21 E HN 0.510 nan 8.360 nan 0.000 0.452 22 G N 0.253 109.141 108.800 0.147 0.000 2.421 22 G HA2 -0.261 3.676 3.960 -0.039 0.000 0.216 22 G HA3 -0.261 3.676 3.960 -0.039 0.000 0.216 22 G C 1.144 176.004 174.900 -0.067 0.000 1.171 22 G CA 0.647 45.755 45.100 0.013 0.000 0.775 22 G HN 0.366 nan 8.290 nan 0.000 0.543 23 W N 0.738 122.022 121.300 -0.027 0.000 2.409 23 W HA 0.127 4.769 4.660 -0.030 0.000 0.299 23 W C 2.823 179.341 176.519 -0.001 0.000 1.203 23 W CA 0.525 57.851 57.345 -0.033 0.000 1.298 23 W CB -0.220 29.192 29.460 -0.080 0.000 1.127 23 W HN 0.223 nan 8.180 nan 0.000 0.528 24 G N 0.657 109.604 108.800 0.245 0.000 2.440 24 G HA2 -0.281 3.656 3.960 -0.039 0.000 0.218 24 G HA3 -0.281 3.656 3.960 -0.039 0.000 0.218 24 G C 1.393 176.385 174.900 0.154 0.000 1.154 24 G CA 1.172 46.397 45.100 0.207 0.000 0.767 24 G HN 0.198 nan 8.290 nan 0.000 0.552 25 K N -0.031 120.456 120.400 0.145 0.000 2.057 25 K HA -0.054 4.243 4.320 -0.039 0.000 0.207 25 K C 2.407 179.079 176.600 0.119 0.000 1.049 25 K CA 1.378 57.738 56.287 0.122 0.000 0.931 25 K CB -0.090 32.477 32.500 0.112 0.000 0.714 25 K HN 0.348 nan 8.250 nan 0.000 0.440 26 E N 0.969 121.245 120.200 0.127 0.000 2.047 26 E HA -0.116 4.211 4.350 -0.039 0.000 0.191 26 E C 1.727 178.414 176.600 0.145 0.000 0.987 26 E CA 1.141 57.619 56.400 0.130 0.000 0.799 26 E CB 0.053 29.838 29.700 0.141 0.000 0.752 26 E HN 0.219 nan 8.360 nan 0.000 0.449 27 I N -0.092 120.580 120.570 0.171 0.000 2.339 27 I HA -0.153 3.994 4.170 -0.039 0.000 0.245 27 I C 2.120 178.282 176.117 0.075 0.000 1.096 27 I CA 0.601 61.977 61.300 0.127 0.000 1.408 27 I CB -0.096 37.983 38.000 0.132 0.000 1.092 27 I HN 0.120 nan 8.210 nan 0.000 0.423 28 L N 0.340 121.586 121.223 0.038 0.000 2.156 28 L HA 0.133 4.450 4.340 -0.039 0.000 0.208 28 L C 1.264 178.219 176.870 0.141 0.000 1.095 28 L CA 0.637 55.438 54.840 -0.063 0.000 0.770 28 L CB -0.952 40.870 42.059 -0.396 0.000 0.914 28 L HN 0.496 nan 8.230 nan 0.000 0.439 29 G N 0.119 109.011 108.800 0.153 0.000 2.728 29 G HA2 -0.239 3.697 3.960 -0.039 0.000 0.294 29 G HA3 -0.239 3.697 3.960 -0.039 0.000 0.294 29 G C 0.174 175.195 174.900 0.201 0.000 1.342 29 G CA -0.096 45.108 45.100 0.173 0.000 0.866 29 G HN 0.256 nan 8.290 nan 0.000 0.534 30 E N 0.271 120.559 120.200 0.147 0.000 2.472 30 E HA 0.049 4.376 4.350 -0.039 0.000 0.200 30 E C 2.306 178.969 176.600 0.106 0.000 1.046 30 E CA 0.677 57.145 56.400 0.114 0.000 0.871 30 E CB -0.139 29.607 29.700 0.076 0.000 0.806 30 E HN 0.764 nan 8.360 nan 0.000 0.533 31 G N 0.183 109.071 108.800 0.147 0.000 2.920 31 G HA2 -0.050 3.887 3.960 -0.039 0.000 0.208 31 G HA3 -0.050 3.887 3.960 -0.039 0.000 0.208 31 G C -0.389 174.479 174.900 -0.053 0.000 1.159 31 G CA -0.288 44.841 45.100 0.049 0.000 0.784 31 G HN 0.037 nan 8.290 nan 0.000 0.535 32 W N -0.138 121.162 121.300 0.000 0.000 2.819 32 W HA 0.485 5.121 4.660 -0.039 0.000 0.337 32 W C -0.673 175.787 176.519 -0.097 0.000 1.077 32 W CA -1.048 56.283 57.345 -0.024 0.000 1.226 32 W CB 1.212 30.688 29.460 0.027 0.000 1.419 32 W HN -0.249 nan 8.180 nan 0.000 0.502 33 N N 1.804 120.524 118.700 0.033 0.000 2.422 33 N HA 0.415 5.132 4.740 -0.039 0.000 0.266 33 N C -1.342 173.949 175.510 -0.365 0.000 1.007 33 N CA -0.300 52.561 53.050 -0.316 0.000 0.941 33 N CB 1.868 40.055 38.487 -0.500 0.000 1.115 33 N HN 0.100 nan 8.380 nan 0.000 0.492 34 V N 4.404 124.088 119.914 -0.384 0.000 2.326 34 V HA 0.398 4.494 4.120 -0.039 0.000 0.281 34 V C -0.699 175.333 176.094 -0.104 0.000 1.015 34 V CA -0.642 61.584 62.300 -0.123 0.000 0.823 34 V CB -0.311 31.570 31.823 0.096 0.000 1.009 34 V HN 0.516 nan 8.190 nan 0.000 0.436 35 Y N 1.989 122.404 120.300 0.190 0.000 2.587 35 Y HA 0.782 5.308 4.550 -0.041 0.000 0.337 35 Y C 0.584 176.713 175.900 0.381 0.000 1.065 35 Y CA -0.979 57.249 58.100 0.213 0.000 1.126 35 Y CB 2.489 41.016 38.460 0.112 0.000 1.279 35 Y HN 0.592 nan 8.280 nan 0.000 0.489 36 S N 0.633 116.631 115.700 0.497 0.000 2.536 36 S HA 0.943 5.390 4.470 -0.039 0.000 0.271 36 S C -1.211 173.501 174.600 0.188 0.000 1.134 36 S CA -0.612 57.772 58.200 0.305 0.000 0.897 36 S CB 1.906 65.238 63.200 0.220 0.000 1.094 36 S HN 1.085 nan 8.310 nan 0.000 0.473 37 A N 1.269 124.072 122.820 -0.029 0.000 2.602 37 A HA 1.028 5.325 4.320 -0.039 0.000 0.290 37 A C -0.132 177.380 177.584 -0.120 0.000 1.114 37 A CA -0.486 51.515 52.037 -0.059 0.000 0.683 37 A CB 1.118 20.099 19.000 -0.031 0.000 1.281 37 A HN 1.848 nan 8.150 nan 0.000 0.416 38 G N -1.000 107.747 108.800 -0.088 0.000 2.680 38 G HA2 0.521 4.458 3.960 -0.039 0.000 0.290 38 G HA3 0.521 4.458 3.960 -0.039 0.000 0.290 38 G C 0.418 175.262 174.900 -0.093 0.000 1.355 38 G CA -0.096 44.941 45.100 -0.105 0.000 0.903 38 G HN 1.021 nan 8.290 nan 0.000 0.474 39 I N -1.037 119.478 120.570 -0.091 0.000 2.546 39 I HA 0.138 4.285 4.170 -0.039 0.000 0.255 39 I C 0.598 176.675 176.117 -0.066 0.000 1.163 39 I CA 1.048 62.310 61.300 -0.063 0.000 1.457 39 I CB 0.006 37.979 38.000 -0.045 0.000 1.092 39 I HN 0.467 nan 8.210 nan 0.000 0.434 40 E N -0.228 119.897 120.200 -0.125 0.000 2.410 40 E HA 0.306 4.632 4.350 -0.039 0.000 0.269 40 E C -0.830 175.645 176.600 -0.208 0.000 0.937 40 E CA -0.674 55.641 56.400 -0.142 0.000 0.793 40 E CB 1.913 31.510 29.700 -0.172 0.000 1.314 40 E HN 0.051 nan 8.360 nan 0.000 0.447 41 T N -1.550 112.934 114.554 -0.117 0.000 2.833 41 T HA 0.392 4.719 4.350 -0.039 0.000 0.297 41 T C -0.179 174.561 174.700 0.066 0.000 1.015 41 T CA -0.637 61.428 62.100 -0.059 0.000 0.963 41 T CB 0.363 69.234 68.868 0.004 0.000 0.955 41 T HN 0.514 nan 8.240 nan 0.000 0.449 42 H N 2.049 121.139 119.070 0.034 0.000 2.586 42 H HA 0.490 5.020 4.556 -0.043 0.000 0.273 42 H C 1.471 176.821 175.328 0.037 0.000 0.997 42 H CA -0.244 55.825 56.048 0.035 0.000 1.177 42 H CB 0.547 30.334 29.762 0.042 0.000 1.471 42 H HN 1.169 nan 8.280 nan 0.000 0.538 43 G N 0.797 109.683 108.800 0.143 0.000 2.699 43 G HA2 -0.225 3.712 3.960 -0.039 0.000 0.686 43 G HA3 -0.225 3.712 3.960 -0.039 0.000 0.686 43 G C -0.683 174.278 174.900 0.101 0.000 1.301 43 G CA -0.594 44.565 45.100 0.098 0.000 0.816 43 G HN 0.115 nan 8.290 nan 0.000 0.595 44 V N 2.130 122.092 119.914 0.079 0.000 2.427 44 V HA 0.248 4.345 4.120 -0.039 0.000 0.268 44 V C 1.115 177.245 176.094 0.060 0.000 1.046 44 V CA -0.704 61.643 62.300 0.077 0.000 0.970 44 V CB 1.294 33.156 31.823 0.065 0.000 1.001 44 V HN 0.805 nan 8.190 nan 0.000 0.476 45 N N 6.952 125.705 118.700 0.088 0.000 2.411 45 N HA 0.031 4.748 4.740 -0.039 0.000 0.261 45 N C -1.589 173.909 175.510 -0.020 0.000 1.248 45 N CA -1.077 52.017 53.050 0.072 0.000 0.885 45 N CB 1.715 40.318 38.487 0.194 0.000 1.062 45 N HN 0.304 nan 8.380 nan 0.000 0.471 46 P HA -0.121 nan 4.420 nan 0.000 0.216 46 P C 0.748 177.919 177.300 -0.214 0.000 1.150 46 P CA 1.599 64.622 63.100 -0.129 0.000 0.837 46 P CB 0.300 31.922 31.700 -0.131 0.000 0.786 47 K N -0.887 119.289 120.400 -0.372 0.000 2.288 47 K HA 0.039 4.336 4.320 -0.039 0.000 0.201 47 K C 2.025 178.430 176.600 -0.324 0.000 1.048 47 K CA 1.065 57.010 56.287 -0.569 0.000 0.956 47 K CB -0.358 31.390 32.500 -1.254 0.000 0.746 47 K HN 0.062 nan 8.250 nan 0.000 0.461 48 A N 1.294 124.020 122.820 -0.157 0.000 1.929 48 A HA -0.066 4.231 4.320 -0.039 0.000 0.216 48 A C 2.018 179.622 177.584 0.034 0.000 1.176 48 A CA 0.922 53.035 52.037 0.128 0.000 0.628 48 A CB -0.362 18.756 19.000 0.198 0.000 0.816 48 A HN 0.127 nan 8.150 nan 0.000 0.444 49 I N -0.728 119.822 120.570 -0.034 0.000 2.252 49 I HA -0.203 3.944 4.170 -0.039 0.000 0.245 49 I C 2.512 178.608 176.117 -0.035 0.000 1.102 49 I CA 1.700 62.959 61.300 -0.070 0.000 1.385 49 I CB -0.265 37.683 38.000 -0.088 0.000 1.064 49 I HN 0.319 nan 8.210 nan 0.000 0.414 50 E N 1.395 121.588 120.200 -0.011 0.000 2.106 50 E HA -0.163 4.164 4.350 -0.039 0.000 0.192 50 E C 2.130 178.952 176.600 0.371 0.000 0.984 50 E CA 1.499 57.925 56.400 0.045 0.000 0.806 50 E CB -0.131 29.428 29.700 -0.235 0.000 0.750 50 E HN 0.414 nan 8.360 nan 0.000 0.458 51 A N 0.103 123.202 122.820 0.464 0.000 1.930 51 A HA -0.139 4.158 4.320 -0.039 0.000 0.217 51 A C 2.041 179.677 177.584 0.087 0.000 1.175 51 A CA 1.597 53.816 52.037 0.304 0.000 0.627 51 A CB -0.358 18.749 19.000 0.178 0.000 0.815 51 A HN 0.238 nan 8.150 nan 0.000 0.443 52 M N -0.540 119.057 119.600 -0.006 0.000 2.288 52 M HA -0.004 4.453 4.480 -0.039 0.000 0.266 52 M C 1.990 178.210 176.300 -0.133 0.000 1.072 52 M CA 1.417 56.612 55.300 -0.176 0.000 1.132 52 M CB -1.093 31.340 32.600 -0.277 0.000 1.386 52 M HN 0.523 nan 8.290 nan 0.000 0.432 53 K N 0.727 121.100 120.400 -0.045 0.000 2.147 53 K HA -0.200 4.097 4.320 -0.039 0.000 0.205 53 K C 1.859 178.469 176.600 0.017 0.000 1.049 53 K CA 1.401 57.671 56.287 -0.028 0.000 0.936 53 K CB -0.010 32.481 32.500 -0.014 0.000 0.722 53 K HN 0.349 nan 8.250 nan 0.000 0.446 54 E N 0.433 120.689 120.200 0.092 0.000 2.204 54 E HA -0.126 4.201 4.350 -0.039 0.000 0.195 54 E C 1.057 177.686 176.600 0.049 0.000 0.990 54 E CA 1.213 57.683 56.400 0.116 0.000 0.821 54 E CB 0.260 30.078 29.700 0.198 0.000 0.750 54 E HN 0.275 nan 8.360 nan 0.000 0.477 55 V N -2.156 117.758 119.914 0.001 0.000 3.177 55 V HA 0.182 4.278 4.120 -0.039 0.000 0.342 55 V C -0.436 175.627 176.094 -0.052 0.000 1.379 55 V CA -0.033 62.269 62.300 0.003 0.000 1.191 55 V CB 0.043 31.902 31.823 0.059 0.000 1.167 55 V HN 0.061 nan 8.190 nan 0.000 0.471 56 D N 0.704 121.075 120.400 -0.049 0.000 2.772 56 D HA -0.179 4.438 4.640 -0.039 0.000 0.233 56 D C -0.059 176.180 176.300 -0.101 0.000 1.143 56 D CA 1.078 55.045 54.000 -0.054 0.000 0.700 56 D CB -1.005 39.785 40.800 -0.017 0.000 1.076 56 D HN 0.596 nan 8.370 nan 0.000 0.430 57 I N 0.641 121.105 120.570 -0.176 0.000 2.389 57 I HA 0.154 4.301 4.170 -0.039 0.000 0.288 57 I C 0.195 176.193 176.117 -0.199 0.000 0.999 57 I CA -0.786 60.378 61.300 -0.226 0.000 1.129 57 I CB 1.925 39.670 38.000 -0.424 0.000 1.288 57 I HN -0.271 nan 8.210 nan 0.000 0.444 58 D N 7.207 127.517 120.400 -0.150 0.000 2.347 58 D HA 0.282 4.899 4.640 -0.039 0.000 0.235 58 D C 0.459 176.632 176.300 -0.212 0.000 1.149 58 D CA -0.239 53.676 54.000 -0.141 0.000 0.850 58 D CB 0.923 41.676 40.800 -0.079 0.000 1.061 58 D HN 0.539 nan 8.370 nan 0.000 0.487 59 I N 0.933 121.313 120.570 -0.317 0.000 3.927 59 I HA 0.181 4.328 4.170 -0.039 0.000 0.332 59 I C 1.186 177.076 176.117 -0.378 0.000 1.485 59 I CA -0.341 60.575 61.300 -0.640 0.000 1.131 59 I CB 0.306 37.794 38.000 -0.853 0.000 1.092 59 I HN 0.170 nan 8.210 nan 0.000 0.410 60 S N 0.425 116.020 115.700 -0.175 0.000 2.474 60 S HA 0.009 4.456 4.470 -0.039 0.000 0.235 60 S C 1.280 175.870 174.600 -0.017 0.000 0.997 60 S CA 0.743 58.895 58.200 -0.082 0.000 0.949 60 S CB -0.561 62.602 63.200 -0.062 0.000 0.766 60 S HN 0.586 nan 8.310 nan 0.000 0.517 61 N N 0.799 119.511 118.700 0.020 0.000 2.280 61 N HA 0.142 4.859 4.740 -0.039 0.000 0.192 61 N C -0.211 175.407 175.510 0.180 0.000 1.109 61 N CA 0.024 53.125 53.050 0.086 0.000 0.855 61 N CB -0.092 38.444 38.487 0.080 0.000 0.974 61 N HN 0.647 nan 8.380 nan 0.000 0.482 62 H N 0.478 119.558 119.070 0.017 0.000 2.690 62 H HA 0.127 4.662 4.556 -0.036 0.000 0.365 62 H C 0.566 175.913 175.328 0.032 0.000 1.142 62 H CA 0.207 56.274 56.048 0.032 0.000 1.417 62 H CB 0.962 30.741 29.762 0.029 0.000 1.446 62 H HN 0.042 nan 8.280 nan 0.000 0.599 63 T N -0.786 113.850 114.554 0.137 0.000 2.932 63 T HA 0.251 4.578 4.350 -0.039 0.000 0.289 63 T C 0.004 174.751 174.700 0.078 0.000 1.039 63 T CA -1.118 61.032 62.100 0.084 0.000 1.024 63 T CB 1.881 70.778 68.868 0.048 0.000 1.090 63 T HN 0.409 nan 8.240 nan 0.000 0.496 64 S N 1.353 117.092 115.700 0.064 0.000 2.410 64 S HA 0.395 4.842 4.470 -0.039 0.000 0.304 64 S C -1.028 173.591 174.600 0.032 0.000 1.095 64 S CA -0.704 57.528 58.200 0.053 0.000 1.089 64 S CB -0.502 62.731 63.200 0.055 0.000 0.968 64 S HN 0.655 nan 8.310 nan 0.000 0.480 65 D N 3.564 123.981 120.400 0.029 0.000 2.340 65 D HA 0.386 5.003 4.640 -0.039 0.000 0.240 65 D C -0.093 176.215 176.300 0.013 0.000 1.001 65 D CA -0.465 53.548 54.000 0.022 0.000 0.888 65 D CB 1.353 42.172 40.800 0.032 0.000 1.310 65 D HN 0.404 nan 8.370 nan 0.000 0.474 66 L N 0.862 122.091 121.223 0.011 0.000 2.399 66 L HA 0.368 4.684 4.340 -0.039 0.000 0.266 66 L C 0.672 177.566 176.870 0.040 0.000 1.114 66 L CA -0.840 54.003 54.840 0.006 0.000 0.804 66 L CB 0.785 42.846 42.059 0.003 0.000 1.146 66 L HN 0.199 nan 8.230 nan 0.000 0.451 67 I N 1.883 122.470 120.570 0.029 0.000 2.683 67 I HA -0.072 4.074 4.170 -0.039 0.000 0.286 67 I C 0.248 176.433 176.117 0.113 0.000 1.175 67 I CA 0.637 61.988 61.300 0.085 0.000 1.429 67 I CB 0.169 38.175 38.000 0.009 0.000 1.371 67 I HN 0.530 nan 8.210 nan 0.000 0.569 68 D N 6.282 126.798 120.400 0.193 0.000 2.344 68 D HA 0.129 4.746 4.640 -0.039 0.000 0.239 68 D C 0.550 176.902 176.300 0.086 0.000 1.064 68 D CA -0.492 53.557 54.000 0.080 0.000 0.829 68 D CB 1.088 41.885 40.800 -0.004 0.000 1.129 68 D HN 0.411 nan 8.370 nan 0.000 0.506 69 N N 2.768 121.496 118.700 0.046 0.000 2.223 69 N HA -0.139 4.578 4.740 -0.039 0.000 0.185 69 N C 0.623 176.141 175.510 0.014 0.000 1.016 69 N CA 0.889 53.963 53.050 0.039 0.000 0.863 69 N CB 0.141 38.642 38.487 0.022 0.000 0.983 69 N HN 0.532 nan 8.380 nan 0.000 0.429 70 D N 0.321 120.711 120.400 -0.017 0.000 2.348 70 D HA 0.054 4.671 4.640 -0.039 0.000 0.216 70 D C 1.829 178.087 176.300 -0.070 0.000 0.970 70 D CA 0.270 54.247 54.000 -0.037 0.000 0.889 70 D CB 0.139 40.913 40.800 -0.044 0.000 0.912 70 D HN 0.367 nan 8.370 nan 0.000 0.524 71 I N -0.257 120.240 120.570 -0.121 0.000 2.867 71 I HA -0.052 4.095 4.170 -0.039 0.000 0.265 71 I C 2.151 178.163 176.117 -0.175 0.000 1.162 71 I CA 0.172 61.318 61.300 -0.257 0.000 1.471 71 I CB 0.246 37.878 38.000 -0.614 0.000 1.123 71 I HN -0.083 nan 8.210 nan 0.000 0.440 72 L N 0.868 122.097 121.223 0.010 0.000 1.994 72 L HA -0.191 4.126 4.340 -0.039 0.000 0.208 72 L C 2.407 179.313 176.870 0.060 0.000 1.071 72 L CA 1.657 56.582 54.840 0.142 0.000 0.745 72 L CB -0.481 41.675 42.059 0.162 0.000 0.892 72 L HN 0.153 nan 8.230 nan 0.000 0.431 73 K N -0.611 119.806 120.400 0.028 0.000 2.283 73 K HA -0.125 4.172 4.320 -0.039 0.000 0.202 73 K C 1.674 178.275 176.600 0.002 0.000 1.048 73 K CA 0.743 57.039 56.287 0.014 0.000 0.948 73 K CB 0.079 32.584 32.500 0.008 0.000 0.742 73 K HN 0.291 nan 8.250 nan 0.000 0.458 74 Q N -0.065 119.727 119.800 -0.012 0.000 2.247 74 Q HA 0.185 4.502 4.340 -0.039 0.000 0.211 74 Q C 0.120 176.108 176.000 -0.019 0.000 0.861 74 Q CA 0.107 55.899 55.803 -0.019 0.000 0.949 74 Q CB 1.092 29.814 28.738 -0.028 0.000 1.115 74 Q HN 0.008 nan 8.270 nan 0.000 0.507 75 S N 1.461 117.155 115.700 -0.010 0.000 2.585 75 S HA 0.076 4.522 4.470 -0.039 0.000 0.273 75 S C 0.795 175.408 174.600 0.022 0.000 1.339 75 S CA -0.234 57.969 58.200 0.005 0.000 1.028 75 S CB 0.777 63.998 63.200 0.035 0.000 0.906 75 S HN 0.177 nan 8.310 nan 0.000 0.528 76 D N 0.076 120.500 120.400 0.040 0.000 2.271 76 D HA 0.122 4.739 4.640 -0.039 0.000 0.206 76 D C -0.159 176.209 176.300 0.112 0.000 0.967 76 D CA 0.739 54.779 54.000 0.067 0.000 0.867 76 D CB 0.264 41.096 40.800 0.054 0.000 0.960 76 D HN 0.127 nan 8.370 nan 0.000 0.509 77 L N 0.681 121.961 121.223 0.095 0.000 2.565 77 L HA 0.249 4.566 4.340 -0.039 0.000 0.261 77 L C -1.571 175.235 176.870 -0.105 0.000 0.932 77 L CA -0.587 54.261 54.840 0.012 0.000 0.878 77 L CB 2.341 44.411 42.059 0.017 0.000 1.333 77 L HN -0.373 nan 8.230 nan 0.000 0.409 78 V N 5.319 125.165 119.914 -0.113 0.000 2.370 78 V HA 0.582 4.679 4.120 -0.039 0.000 0.283 78 V C -0.486 175.430 176.094 -0.297 0.000 1.023 78 V CA -0.660 61.551 62.300 -0.148 0.000 0.857 78 V CB 1.804 33.609 31.823 -0.030 0.000 0.985 78 V HN 0.491 nan 8.190 nan 0.000 0.443 79 V N 4.583 124.206 119.914 -0.486 0.000 2.357 79 V HA 0.402 4.499 4.120 -0.039 0.000 0.284 79 V C 0.449 176.379 176.094 -0.273 0.000 1.018 79 V CA -0.484 61.467 62.300 -0.581 0.000 0.841 79 V CB 2.042 33.192 31.823 -1.122 0.000 0.991 79 V HN 1.013 nan 8.190 nan 0.000 0.437 80 T N 3.502 117.986 114.554 -0.118 0.000 2.806 80 T HA 0.613 4.940 4.350 -0.039 0.000 0.290 80 T C 0.540 175.328 174.700 0.147 0.000 0.966 80 T CA -0.486 61.638 62.100 0.040 0.000 1.060 80 T CB 1.244 70.179 68.868 0.112 0.000 0.927 80 T HN 0.374 nan 8.240 nan 0.000 0.485 81 L N 1.389 122.703 121.223 0.152 0.000 2.731 81 L HA 0.316 4.633 4.340 -0.039 0.000 0.240 81 L C 1.275 178.277 176.870 0.220 0.000 1.120 81 L CA -0.437 54.524 54.840 0.201 0.000 0.913 81 L CB 0.486 42.672 42.059 0.211 0.000 1.213 81 L HN 0.719 nan 8.230 nan 0.000 0.515 82 c N 0.988 119.696 118.600 0.180 0.000 2.482 82 c HA 0.268 4.814 4.570 -0.039 0.000 0.378 82 c C 1.343 175.519 174.090 0.144 0.000 1.284 82 c CA -0.545 55.860 56.329 0.126 0.000 1.826 82 c CB 0.001 42.543 42.510 0.053 0.000 2.473 82 c HN 0.320 nan 8.230 nan 0.000 0.562 83 S N 4.185 119.965 115.700 0.133 0.000 2.506 83 S HA 0.037 4.484 4.470 -0.039 0.000 0.291 83 S C 1.415 175.984 174.600 -0.052 0.000 1.230 83 S CA 0.139 58.381 58.200 0.070 0.000 1.107 83 S CB 0.103 63.355 63.200 0.087 0.000 0.942 83 S HN 0.927 nan 8.310 nan 0.000 0.502 84 D N 4.693 124.973 120.400 -0.200 0.000 2.346 84 D HA -0.234 4.383 4.640 -0.039 0.000 0.202 84 D C 1.166 177.415 176.300 -0.085 0.000 1.007 84 D CA 1.922 55.816 54.000 -0.176 0.000 0.923 84 D CB -0.296 40.353 40.800 -0.251 0.000 0.891 84 D HN 0.526 nan 8.370 nan 0.000 0.460 85 A N -0.955 121.832 122.820 -0.054 0.000 2.312 85 A HA 0.035 4.331 4.320 -0.039 0.000 0.215 85 A C 1.625 179.202 177.584 -0.011 0.000 1.256 85 A CA 0.378 52.398 52.037 -0.029 0.000 0.966 85 A CB 0.239 19.225 19.000 -0.024 0.000 1.053 85 A HN 0.054 nan 8.150 nan 0.000 0.510 86 D N 0.719 121.117 120.400 -0.003 0.000 2.330 86 D HA -0.146 4.471 4.640 -0.039 0.000 0.228 86 D C 0.069 176.377 176.300 0.013 0.000 1.136 86 D CA 1.358 55.365 54.000 0.012 0.000 0.983 86 D CB -0.005 40.810 40.800 0.025 0.000 1.403 86 D HN 0.465 nan 8.370 nan 0.000 0.524 87 N N -1.675 117.035 118.700 0.018 0.000 2.710 87 N HA 0.079 4.796 4.740 -0.039 0.000 0.257 87 N C -1.450 174.074 175.510 0.024 0.000 1.140 87 N CA -0.428 52.635 53.050 0.021 0.000 0.953 87 N CB 1.101 39.606 38.487 0.029 0.000 1.664 87 N HN 0.080 nan 8.380 nan 0.000 0.497 88 N N 0.726 119.438 118.700 0.019 0.000 2.686 88 N HA -0.187 4.530 4.740 -0.039 0.000 0.261 88 N C -1.483 174.031 175.510 0.007 0.000 1.001 88 N CA 0.490 53.550 53.050 0.017 0.000 0.764 88 N CB -0.921 37.586 38.487 0.033 0.000 0.898 88 N HN 0.471 nan 8.380 nan 0.000 0.544 89 c N 1.852 120.450 118.600 -0.003 0.000 2.369 89 c HA 0.464 5.010 4.570 -0.039 0.000 0.358 89 c C -1.464 172.614 174.090 -0.020 0.000 1.274 89 c CA -1.314 55.008 56.329 -0.012 0.000 1.935 89 c CB 0.785 43.283 42.510 -0.020 0.000 2.431 89 c HN 0.463 nan 8.230 nan 0.000 0.545 90 P HA 0.107 nan 4.420 nan 0.000 0.265 90 P C -0.836 176.447 177.300 -0.029 0.000 1.193 90 P CA 0.094 63.174 63.100 -0.033 0.000 0.765 90 P CB 0.300 31.969 31.700 -0.052 0.000 0.823 91 I N 3.374 123.932 120.570 -0.021 0.000 2.337 91 I HA 0.237 4.383 4.170 -0.039 0.000 0.291 91 I C 0.682 176.792 176.117 -0.012 0.000 1.046 91 I CA -1.015 60.276 61.300 -0.016 0.000 1.324 91 I CB -0.843 37.151 38.000 -0.010 0.000 1.409 91 I HN 0.229 nan 8.210 nan 0.000 0.494 92 L N 7.725 128.941 121.223 -0.012 0.000 2.312 92 L HA 0.469 4.786 4.340 -0.039 0.000 0.281 92 L C -1.742 175.130 176.870 0.003 0.000 1.070 92 L CA -1.514 53.324 54.840 -0.004 0.000 0.805 92 L CB 0.879 42.934 42.059 -0.007 0.000 1.174 92 L HN 0.426 nan 8.230 nan 0.000 0.434 93 P HA 0.185 nan 4.420 nan 0.000 0.272 93 P C -2.458 174.849 177.300 0.012 0.000 1.230 93 P CA -0.838 62.270 63.100 0.012 0.000 0.788 93 P CB -0.078 31.633 31.700 0.017 0.000 0.949 94 P HA 0.013 nan 4.420 nan 0.000 0.272 94 P C -0.096 177.212 177.300 0.013 0.000 1.230 94 P CA -0.012 63.095 63.100 0.011 0.000 0.788 94 P CB 0.356 32.062 31.700 0.009 0.000 0.949 95 N N -2.787 115.922 118.700 0.015 0.000 2.857 95 N HA -0.155 4.562 4.740 -0.039 0.000 0.242 95 N C 0.102 175.624 175.510 0.020 0.000 0.983 95 N CA 0.802 53.862 53.050 0.017 0.000 0.934 95 N CB -1.760 36.735 38.487 0.014 0.000 1.115 95 N HN 0.372 nan 8.380 nan 0.000 0.593 96 V N 1.826 121.753 119.914 0.021 0.000 2.455 96 V HA 0.118 4.215 4.120 -0.039 0.000 0.273 96 V C 0.578 176.688 176.094 0.027 0.000 1.045 96 V CA -0.519 61.796 62.300 0.026 0.000 0.976 96 V CB 0.547 32.387 31.823 0.029 0.000 0.993 96 V HN 0.024 nan 8.190 nan 0.000 0.475 97 K N 7.507 127.927 120.400 0.033 0.000 2.419 97 K HA 0.172 4.469 4.320 -0.039 0.000 0.282 97 K C -0.123 176.492 176.600 0.025 0.000 1.056 97 K CA 0.272 56.584 56.287 0.041 0.000 1.035 97 K CB 0.214 32.749 32.500 0.058 0.000 0.921 97 K HN 0.792 nan 8.250 nan 0.000 0.472 98 K N 2.036 122.451 120.400 0.024 0.000 2.482 98 K HA 0.490 4.787 4.320 -0.039 0.000 0.257 98 K C -0.975 175.641 176.600 0.027 0.000 0.969 98 K CA -1.009 55.277 56.287 -0.001 0.000 0.842 98 K CB 2.364 34.864 32.500 0.000 0.000 1.359 98 K HN 0.339 nan 8.250 nan 0.000 0.441 99 E N 0.437 120.635 120.200 -0.004 0.000 2.366 99 E HA 0.145 4.472 4.350 -0.039 0.000 0.278 99 E C -1.931 174.719 176.600 0.082 0.000 0.923 99 E CA -0.947 55.508 56.400 0.091 0.000 0.761 99 E CB 2.040 31.858 29.700 0.197 0.000 1.231 99 E HN 0.645 nan 8.360 nan 0.000 0.443 100 H N 1.698 120.839 119.070 0.117 0.000 2.504 100 H HA 0.354 4.886 4.556 -0.039 0.000 0.322 100 H C -1.540 173.965 175.328 0.295 0.000 1.055 100 H CA -0.549 55.564 56.048 0.108 0.000 1.231 100 H CB 0.475 30.271 29.762 0.056 0.000 1.417 100 H HN 0.276 nan 8.280 nan 0.000 0.472 101 W N 4.282 125.260 121.300 -0.536 0.000 2.318 101 W HA 0.465 5.101 4.660 -0.040 0.000 0.315 101 W C 0.207 176.163 176.519 -0.939 0.000 1.033 101 W CA -1.366 55.635 57.345 -0.573 0.000 1.275 101 W CB 1.247 30.624 29.460 -0.139 0.000 1.250 101 W HN 0.873 nan 8.180 nan 0.000 0.421 102 G N 3.272 111.561 108.800 -0.851 0.000 2.333 102 G HA2 0.611 4.548 3.960 -0.039 0.000 0.290 102 G HA3 0.611 4.548 3.960 -0.039 0.000 0.290 102 G C -1.419 172.984 174.900 -0.828 0.000 1.150 102 G CA -0.151 44.553 45.100 -0.659 0.000 0.895 102 G HN 0.249 nan 8.290 nan 0.000 0.444 103 F N 0.538 120.479 119.950 -0.015 0.000 2.588 103 F HA 0.286 4.791 4.527 -0.036 0.000 0.310 103 F C -0.162 175.628 175.800 -0.016 0.000 1.082 103 F CA -1.227 56.762 58.000 -0.019 0.000 0.929 103 F CB 2.119 41.110 39.000 -0.015 0.000 1.254 103 F HN 0.249 nan 8.300 nan 0.000 0.455 104 D N 1.101 121.586 120.400 0.142 0.000 2.443 104 D HA 0.006 4.623 4.640 -0.039 0.000 0.239 104 D C -0.454 175.860 176.300 0.023 0.000 1.136 104 D CA 0.228 54.262 54.000 0.056 0.000 0.879 104 D CB 0.704 41.514 40.800 0.017 0.000 1.195 104 D HN 0.384 nan 8.370 nan 0.000 0.443 105 D N 1.843 122.246 120.400 0.004 0.000 2.358 105 D HA 0.059 4.676 4.640 -0.039 0.000 0.258 105 D C -1.513 174.713 176.300 -0.123 0.000 1.223 105 D CA -1.588 52.393 54.000 -0.031 0.000 0.886 105 D CB 1.024 41.830 40.800 0.010 0.000 1.120 105 D HN 0.103 nan 8.370 nan 0.000 0.482 106 P HA 0.106 nan 4.420 nan 0.000 0.249 106 P C -0.049 177.024 177.300 -0.378 0.000 1.229 106 P CA -0.194 62.564 63.100 -0.570 0.000 0.788 106 P CB 0.078 30.989 31.700 -1.316 0.000 1.072 107 A N 0.896 123.651 122.820 -0.108 0.000 2.561 107 A HA 0.357 4.654 4.320 -0.039 0.000 0.251 107 A C 1.598 179.252 177.584 0.115 0.000 1.062 107 A CA 0.811 52.906 52.037 0.096 0.000 0.761 107 A CB -1.298 17.753 19.000 0.086 0.000 0.986 107 A HN 0.389 nan 8.150 nan 0.000 0.510 108 G N 1.876 110.794 108.800 0.195 0.000 2.184 108 G HA2 -0.230 3.707 3.960 -0.039 0.000 0.264 108 G HA3 -0.230 3.707 3.960 -0.039 0.000 0.264 108 G C 0.346 175.339 174.900 0.156 0.000 0.975 108 G CA 0.821 46.010 45.100 0.147 0.000 0.642 108 G HN 0.774 nan 8.290 nan 0.000 0.536 109 K N 0.615 121.143 120.400 0.213 0.000 2.177 109 K HA 0.521 4.818 4.320 -0.039 0.000 0.238 109 K C 0.746 177.525 176.600 0.298 0.000 1.015 109 K CA -0.684 55.717 56.287 0.189 0.000 0.922 109 K CB 0.761 33.318 32.500 0.096 0.000 1.127 109 K HN 0.470 nan 8.250 nan 0.000 0.469 110 E N -0.109 120.230 120.200 0.232 0.000 2.409 110 E HA -0.082 4.245 4.350 -0.039 0.000 0.257 110 E C 0.546 177.398 176.600 0.420 0.000 1.150 110 E CA -0.142 56.414 56.400 0.260 0.000 0.942 110 E CB 0.309 30.117 29.700 0.180 0.000 0.979 110 E HN 0.456 nan 8.360 nan 0.000 0.447 111 W N 1.931 123.325 121.300 0.156 0.000 2.364 111 W HA -0.197 4.447 4.660 -0.026 0.000 0.281 111 W C 2.191 178.836 176.519 0.210 0.000 1.219 111 W CA 1.614 59.054 57.345 0.158 0.000 1.220 111 W CB -0.436 29.034 29.460 0.017 0.000 1.127 111 W HN 0.567 nan 8.180 nan 0.000 0.556 112 S N -0.693 115.095 115.700 0.147 0.000 2.399 112 S HA -0.208 4.239 4.470 -0.039 0.000 0.231 112 S C 1.603 176.193 174.600 -0.016 0.000 1.022 112 S CA 1.402 59.592 58.200 -0.017 0.000 0.983 112 S CB -0.541 62.675 63.200 0.026 0.000 0.803 112 S HN 0.262 nan 8.310 nan 0.000 0.480 113 E N 0.680 120.919 120.200 0.067 0.000 2.152 113 E HA 0.054 4.381 4.350 -0.039 0.000 0.192 113 E C 1.521 178.056 176.600 -0.109 0.000 0.983 113 E CA 0.641 57.026 56.400 -0.025 0.000 0.818 113 E CB -0.341 29.330 29.700 -0.049 0.000 0.758 113 E HN 0.659 nan 8.360 nan 0.000 0.467 114 F N 1.531 121.443 119.950 -0.063 0.000 2.206 114 F HA -0.080 4.436 4.527 -0.020 0.000 0.298 114 F C 2.554 178.252 175.800 -0.170 0.000 1.090 114 F CA 0.925 58.882 58.000 -0.072 0.000 1.323 114 F CB -0.173 38.834 39.000 0.012 0.000 1.028 114 F HN -0.004 nan 8.300 nan 0.000 0.492 115 Q N -0.250 119.466 119.800 -0.140 0.000 2.079 115 Q HA -0.200 4.116 4.340 -0.039 0.000 0.200 115 Q C 2.324 178.255 176.000 -0.114 0.000 0.974 115 Q CA 1.345 57.011 55.803 -0.229 0.000 0.840 115 Q CB -0.259 28.247 28.738 -0.387 0.000 0.898 115 Q HN 0.354 nan 8.270 nan 0.000 0.430 116 R N 0.331 120.774 120.500 -0.095 0.000 2.073 116 R HA -0.128 4.189 4.340 -0.039 0.000 0.234 116 R C 2.123 178.385 176.300 -0.064 0.000 1.134 116 R CA 1.325 57.384 56.100 -0.069 0.000 0.952 116 R CB -0.099 30.169 30.300 -0.053 0.000 0.850 116 R HN 0.084 nan 8.270 nan 0.000 0.433 117 V N 1.393 121.259 119.914 -0.080 0.000 2.427 117 V HA -0.199 3.897 4.120 -0.039 0.000 0.248 117 V C 2.580 178.580 176.094 -0.157 0.000 1.051 117 V CA 1.959 64.193 62.300 -0.110 0.000 1.048 117 V CB -0.723 31.018 31.823 -0.136 0.000 0.666 117 V HN 0.414 nan 8.190 nan 0.000 0.456 118 R N 0.382 120.853 120.500 -0.048 0.000 2.091 118 R HA -0.206 4.111 4.340 -0.039 0.000 0.238 118 R C 1.882 178.220 176.300 0.063 0.000 1.136 118 R CA 2.207 58.370 56.100 0.104 0.000 0.959 118 R CB -0.339 30.063 30.300 0.169 0.000 0.856 118 R HN 0.484 nan 8.270 nan 0.000 0.437 119 D N 0.177 120.552 120.400 -0.042 0.000 2.224 119 D HA -0.094 4.523 4.640 -0.039 0.000 0.205 119 D C 1.621 177.793 176.300 -0.212 0.000 0.965 119 D CA 0.942 54.856 54.000 -0.142 0.000 0.852 119 D CB -0.026 40.721 40.800 -0.089 0.000 0.947 119 D HN 0.455 nan 8.370 nan 0.000 0.494 120 E N 0.225 120.327 120.200 -0.163 0.000 2.107 120 E HA -0.035 4.292 4.350 -0.039 0.000 0.191 120 E C 2.229 178.706 176.600 -0.205 0.000 0.982 120 E CA 0.339 56.689 56.400 -0.083 0.000 0.809 120 E CB 0.110 29.877 29.700 0.112 0.000 0.756 120 E HN 0.275 nan 8.360 nan 0.000 0.459 121 I N 1.370 121.619 120.570 -0.534 0.000 2.315 121 I HA -0.263 3.884 4.170 -0.039 0.000 0.248 121 I C 2.583 178.405 176.117 -0.490 0.000 1.117 121 I CA 0.962 61.890 61.300 -0.621 0.000 1.404 121 I CB -0.208 37.431 38.000 -0.602 0.000 1.071 121 I HN 0.037 nan 8.210 nan 0.000 0.419 122 K N 1.205 121.119 120.400 -0.809 0.000 2.009 122 K HA -0.258 4.039 4.320 -0.039 0.000 0.210 122 K C 2.248 178.481 176.600 -0.612 0.000 1.049 122 K CA 1.799 57.337 56.287 -1.249 0.000 0.929 122 K CB -0.213 31.361 32.500 -1.543 0.000 0.714 122 K HN 0.120 nan 8.250 nan 0.000 0.440 123 L N 1.005 121.983 121.223 -0.408 0.000 2.083 123 L HA -0.081 4.236 4.340 -0.039 0.000 0.209 123 L C 2.255 179.011 176.870 -0.190 0.000 1.083 123 L CA 2.003 56.694 54.840 -0.249 0.000 0.752 123 L CB -0.656 41.294 42.059 -0.182 0.000 0.899 123 L HN 0.280 nan 8.230 nan 0.000 0.433 124 A N -0.379 122.336 122.820 -0.175 0.000 1.902 124 A HA -0.177 4.120 4.320 -0.039 0.000 0.217 124 A C 2.251 179.737 177.584 -0.164 0.000 1.181 124 A CA 2.116 54.009 52.037 -0.239 0.000 0.623 124 A CB -0.804 18.098 19.000 -0.163 0.000 0.818 124 A HN 0.504 nan 8.150 nan 0.000 0.443 125 I N -0.826 119.755 120.570 0.018 0.000 2.353 125 I HA -0.187 3.960 4.170 -0.039 0.000 0.248 125 I C 2.413 178.607 176.117 0.128 0.000 1.119 125 I CA 1.172 62.602 61.300 0.217 0.000 1.417 125 I CB -0.422 37.702 38.000 0.207 0.000 1.078 125 I HN 0.407 nan 8.210 nan 0.000 0.421 126 E N 1.118 121.301 120.200 -0.029 0.000 2.077 126 E HA -0.222 4.105 4.350 -0.039 0.000 0.193 126 E C 2.123 178.707 176.600 -0.027 0.000 0.989 126 E CA 1.152 57.525 56.400 -0.045 0.000 0.800 126 E CB 0.039 29.670 29.700 -0.115 0.000 0.746 126 E HN 0.407 nan 8.360 nan 0.000 0.452 127 K N 0.011 120.386 120.400 -0.042 0.000 2.103 127 K HA -0.112 4.185 4.320 -0.039 0.000 0.204 127 K C 1.971 178.569 176.600 -0.003 0.000 1.052 127 K CA 0.771 57.030 56.287 -0.047 0.000 0.945 127 K CB -0.164 32.282 32.500 -0.090 0.000 0.722 127 K HN 0.071 nan 8.250 nan 0.000 0.443 128 F N 2.673 122.583 119.950 -0.067 0.000 2.102 128 F HA -0.207 4.298 4.527 -0.038 0.000 0.298 128 F C 2.174 177.985 175.800 0.018 0.000 1.105 128 F CA 1.579 59.592 58.000 0.021 0.000 1.239 128 F CB -0.091 39.023 39.000 0.189 0.000 0.991 128 F HN -0.179 nan 8.300 nan 0.000 0.474 129 K N 0.394 120.707 120.400 -0.145 0.000 2.103 129 K HA -0.137 4.160 4.320 -0.039 0.000 0.207 129 K C 1.749 178.247 176.600 -0.171 0.000 1.048 129 K CA 1.529 57.691 56.287 -0.209 0.000 0.930 129 K CB -0.336 32.130 32.500 -0.056 0.000 0.716 129 K HN 0.403 nan 8.250 nan 0.000 0.444 130 L N 1.216 122.368 121.223 -0.118 0.000 2.629 130 L HA 0.097 4.414 4.340 -0.039 0.000 0.230 130 L C 0.877 177.693 176.870 -0.091 0.000 1.151 130 L CA -0.222 54.568 54.840 -0.083 0.000 0.924 130 L CB -0.008 42.019 42.059 -0.054 0.000 1.137 130 L HN 0.082 nan 8.230 nan 0.000 0.457 131 R N 0.000 120.414 120.500 -0.144 0.000 2.786 131 R HA 0.000 4.317 4.340 -0.039 0.000 0.208 131 R CA 0.000 56.036 56.100 -0.107 0.000 0.921 131 R CB 0.000 30.214 30.300 -0.144 0.000 0.687 131 R HN 0.000 nan 8.270 nan 0.000 0.535