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 3n59_1_H DATA FIRST_RESID 3 DATA SEQUENCE LIVNVINGPN LGRLGRXXXX XXGGTTHDEL VALIEREAAE LGLKAVVRQS DATA SEQUENCE DSEAQLLDWI HQAADAAEPV ILNAGGLTHT SVALRDACAE LSAPLIEVHI DATA SEQUENCE SNVHAREEFR RHSYLSPIAT GVIVGLGIQG YLLALRYLAE H 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.867 176.870 -0.005 0.000 1.165 3 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 3 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 4 I N 2.138 122.706 120.570 -0.004 0.000 2.312 4 I HA 0.435 4.605 4.170 -0.000 0.000 0.291 4 I C -0.648 175.465 176.117 -0.007 0.000 1.031 4 I CA -0.654 60.640 61.300 -0.009 0.000 1.293 4 I CB 1.312 39.305 38.000 -0.011 0.000 1.403 4 I HN -0.128 nan 8.210 nan 0.000 0.484 5 V N 6.628 126.536 119.914 -0.010 0.000 2.417 5 V HA 0.317 4.437 4.120 -0.000 0.000 0.291 5 V C -0.013 176.069 176.094 -0.020 0.000 1.024 5 V CA -0.832 61.465 62.300 -0.004 0.000 0.861 5 V CB 1.661 33.489 31.823 0.009 0.000 0.985 5 V HN 0.624 nan 8.190 nan 0.000 0.436 6 N N 3.390 122.078 118.700 -0.020 0.000 2.419 6 N HA 0.393 5.133 4.740 -0.000 0.000 0.264 6 N C -0.752 174.743 175.510 -0.025 0.000 1.031 6 N CA -0.212 52.810 53.050 -0.046 0.000 0.951 6 N CB 2.159 40.617 38.487 -0.049 0.000 1.101 6 N HN 0.386 nan 8.380 nan 0.000 0.488 7 V N 4.352 124.240 119.914 -0.043 0.000 2.328 7 V HA 0.432 4.552 4.120 -0.000 0.000 0.278 7 V C 0.349 176.432 176.094 -0.018 0.000 1.021 7 V CA -0.575 61.729 62.300 0.006 0.000 0.838 7 V CB 0.643 32.468 31.823 0.003 0.000 0.999 7 V HN 0.478 nan 8.190 nan 0.000 0.447 8 I N 5.098 125.692 120.570 0.040 0.000 2.362 8 I HA 0.463 4.633 4.170 -0.000 0.000 0.289 8 I C -0.365 175.831 176.117 0.132 0.000 0.994 8 I CA -0.368 60.969 61.300 0.061 0.000 1.158 8 I CB 1.617 39.678 38.000 0.102 0.000 1.315 8 I HN 0.495 nan 8.210 nan 0.000 0.451 9 N N 4.444 123.239 118.700 0.159 0.000 2.372 9 N HA 0.465 5.205 4.740 -0.000 0.000 0.291 9 N C 0.114 175.711 175.510 0.145 0.000 1.024 9 N CA -0.229 52.924 53.050 0.173 0.000 0.873 9 N CB 2.329 40.953 38.487 0.227 0.000 1.206 9 N HN 0.745 nan 8.380 nan 0.000 0.486 10 G N 1.421 110.281 108.800 0.100 0.000 2.509 10 G HA2 0.362 4.322 3.960 -0.000 0.000 0.269 10 G HA3 0.362 4.322 3.960 -0.000 0.000 0.269 10 G C -2.541 172.388 174.900 0.047 0.000 1.416 10 G CA -1.057 44.085 45.100 0.069 0.000 1.052 10 G HN 0.291 nan 8.290 nan 0.000 0.542 11 P HA 0.089 nan 4.420 nan 0.000 0.265 11 P C 0.013 177.331 177.300 0.031 0.000 1.187 11 P CA 0.721 63.835 63.100 0.022 0.000 0.766 11 P CB 0.274 31.988 31.700 0.022 0.000 0.820 12 N N -0.073 118.639 118.700 0.019 0.000 2.955 12 N HA -0.216 4.524 4.740 -0.000 0.000 0.230 12 N C 0.512 176.039 175.510 0.028 0.000 0.891 12 N CA 0.516 53.581 53.050 0.025 0.000 1.002 12 N CB -1.886 36.627 38.487 0.044 0.000 1.063 12 N HN 0.316 nan 8.380 nan 0.000 0.601 13 L N 0.092 121.330 121.223 0.026 0.000 2.478 13 L HA 0.117 4.457 4.340 -0.000 0.000 0.223 13 L C 2.397 179.261 176.870 -0.010 0.000 1.140 13 L CA 0.979 55.850 54.840 0.053 0.000 0.842 13 L CB -0.132 41.990 42.059 0.105 0.000 0.953 13 L HN 0.406 nan 8.230 nan 0.000 0.452 14 G N -0.425 108.299 108.800 -0.127 0.000 2.598 14 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.215 14 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.215 14 G C 1.489 176.366 174.900 -0.039 0.000 1.131 14 G CA -0.062 44.919 45.100 -0.199 0.000 0.785 14 G HN 0.174 nan 8.290 nan 0.000 0.539 15 R N -0.066 120.434 120.500 0.001 0.000 2.388 15 R HA 0.255 4.595 4.340 -0.000 0.000 0.247 15 R C 0.318 176.645 176.300 0.044 0.000 0.931 15 R CA -0.374 55.740 56.100 0.023 0.000 1.082 15 R CB -0.273 30.040 30.300 0.021 0.000 1.135 15 R HN 0.306 nan 8.270 nan 0.000 0.525 16 L N 0.387 121.651 121.223 0.067 0.000 2.499 16 L HA -0.003 4.337 4.340 -0.000 0.000 0.273 16 L C 1.521 178.425 176.870 0.056 0.000 1.195 16 L CA 1.090 55.974 54.840 0.074 0.000 0.882 16 L CB 0.438 42.557 42.059 0.100 0.000 1.133 16 L HN 0.489 nan 8.230 nan 0.000 0.483 17 G N 0.796 109.623 108.800 0.045 0.000 2.659 17 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.212 17 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.212 17 G C 0.534 175.452 174.900 0.030 0.000 1.226 17 G CA 0.163 45.284 45.100 0.034 0.000 0.739 17 G HN 0.859 nan 8.290 nan 0.000 0.528 26 G N -0.026 108.787 108.800 0.021 0.000 3.234 26 G HA2 0.344 4.304 3.960 -0.000 0.000 0.221 26 G HA3 0.344 4.304 3.960 -0.000 0.000 0.221 26 G C 0.544 175.453 174.900 0.016 0.000 1.229 26 G CA 0.572 45.683 45.100 0.019 0.000 0.909 26 G HN 0.706 nan 8.290 nan 0.000 0.510 27 T N 1.812 116.376 114.554 0.017 0.000 2.761 27 T HA 0.371 4.721 4.350 -0.000 0.000 0.296 27 T C 0.935 175.642 174.700 0.013 0.000 0.934 27 T CA -0.127 61.977 62.100 0.008 0.000 1.091 27 T CB 1.050 69.920 68.868 0.003 0.000 0.896 27 T HN 0.329 nan 8.240 nan 0.000 0.515 28 T N 0.326 114.885 114.554 0.008 0.000 2.849 28 T HA 0.143 4.493 4.350 -0.000 0.000 0.284 28 T C 1.263 175.977 174.700 0.022 0.000 1.004 28 T CA -0.691 61.426 62.100 0.028 0.000 1.021 28 T CB 0.767 69.651 68.868 0.027 0.000 1.013 28 T HN 0.673 nan 8.240 nan 0.000 0.527 29 H N 0.442 119.493 119.070 -0.032 0.000 2.423 29 H HA -0.088 4.468 4.556 -0.000 0.000 0.297 29 H C 1.129 176.418 175.328 -0.064 0.000 1.075 29 H CA 1.821 57.836 56.048 -0.055 0.000 1.342 29 H CB 0.002 29.741 29.762 -0.039 0.000 1.395 29 H HN 0.673 nan 8.280 nan 0.000 0.530 30 D N 0.704 121.122 120.400 0.029 0.000 2.117 30 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 30 D C 2.069 178.321 176.300 -0.081 0.000 0.987 30 D CA 0.985 54.974 54.000 -0.019 0.000 0.829 30 D CB -0.172 40.635 40.800 0.012 0.000 0.961 30 D HN 0.582 nan 8.370 nan 0.000 0.460 31 E N 0.046 120.203 120.200 -0.071 0.000 2.106 31 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 31 E C 2.083 178.606 176.600 -0.129 0.000 0.984 31 E CA 0.201 56.554 56.400 -0.077 0.000 0.806 31 E CB -0.039 29.632 29.700 -0.048 0.000 0.750 31 E HN 0.094 nan 8.360 nan 0.000 0.458 32 L N 0.649 121.752 121.223 -0.199 0.000 2.046 32 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 32 L C 2.165 178.830 176.870 -0.341 0.000 1.077 32 L CA 1.394 56.053 54.840 -0.301 0.000 0.747 32 L CB -0.339 41.460 42.059 -0.434 0.000 0.896 32 L HN -0.058 nan 8.230 nan 0.000 0.432 33 V N 0.275 119.969 119.914 -0.368 0.000 2.287 33 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 33 V C 2.835 178.828 176.094 -0.169 0.000 1.053 33 V CA 1.748 63.882 62.300 -0.277 0.000 1.027 33 V CB -1.465 30.228 31.823 -0.216 0.000 0.646 33 V HN 0.637 nan 8.190 nan 0.000 0.447 34 A N -0.317 122.424 122.820 -0.132 0.000 1.877 34 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 34 A C 2.226 179.761 177.584 -0.081 0.000 1.186 34 A CA 1.971 53.955 52.037 -0.088 0.000 0.620 34 A CB -0.594 18.366 19.000 -0.066 0.000 0.822 34 A HN 0.492 nan 8.150 nan 0.000 0.443 35 L N -0.646 120.521 121.223 -0.093 0.000 2.046 35 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 35 L C 2.516 179.344 176.870 -0.070 0.000 1.077 35 L CA 1.411 56.207 54.840 -0.072 0.000 0.747 35 L CB -0.467 41.548 42.059 -0.072 0.000 0.896 35 L HN 0.393 nan 8.230 nan 0.000 0.432 36 I N -0.476 120.030 120.570 -0.105 0.000 2.179 36 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 36 I C 2.439 178.518 176.117 -0.062 0.000 1.088 36 I CA 1.398 62.646 61.300 -0.087 0.000 1.357 36 I CB -0.289 37.626 38.000 -0.142 0.000 1.051 36 I HN 0.264 nan 8.210 nan 0.000 0.409 37 E N 0.282 120.438 120.200 -0.074 0.000 2.110 37 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 37 E C 2.273 178.849 176.600 -0.039 0.000 0.988 37 E CA 0.914 57.280 56.400 -0.055 0.000 0.804 37 E CB -0.119 29.545 29.700 -0.060 0.000 0.745 37 E HN 0.333 nan 8.360 nan 0.000 0.458 38 R N 0.933 121.410 120.500 -0.039 0.000 2.066 38 R HA -0.190 4.150 4.340 -0.000 0.000 0.232 38 R C 2.156 178.445 176.300 -0.019 0.000 1.131 38 R CA 1.595 57.678 56.100 -0.027 0.000 0.955 38 R CB 0.018 30.302 30.300 -0.027 0.000 0.851 38 R HN -0.020 nan 8.270 nan 0.000 0.432 39 E N 0.188 120.378 120.200 -0.017 0.000 2.106 39 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 39 E C 1.643 178.241 176.600 -0.003 0.000 0.984 39 E CA 1.480 57.877 56.400 -0.005 0.000 0.806 39 E CB -0.118 29.584 29.700 0.003 0.000 0.750 39 E HN 0.444 nan 8.360 nan 0.000 0.458 40 A N 0.623 123.438 122.820 -0.009 0.000 1.933 40 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 40 A C 2.396 179.974 177.584 -0.009 0.000 1.175 40 A CA 1.882 53.914 52.037 -0.008 0.000 0.628 40 A CB -0.892 18.099 19.000 -0.016 0.000 0.814 40 A HN 0.362 nan 8.150 nan 0.000 0.444 41 A N -0.321 122.492 122.820 -0.013 0.000 1.933 41 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 41 A C 1.918 179.497 177.584 -0.008 0.000 1.175 41 A CA 1.582 53.612 52.037 -0.012 0.000 0.628 41 A CB -0.451 18.540 19.000 -0.015 0.000 0.814 41 A HN 0.632 nan 8.150 nan 0.000 0.444 42 E N -0.571 119.626 120.200 -0.006 0.000 2.152 42 E HA -0.048 4.302 4.350 -0.000 0.000 0.192 42 E C 1.444 178.043 176.600 -0.002 0.000 0.983 42 E CA 0.794 57.192 56.400 -0.004 0.000 0.818 42 E CB -0.128 29.570 29.700 -0.002 0.000 0.758 42 E HN 0.613 nan 8.360 nan 0.000 0.467 43 L N -0.669 120.553 121.223 -0.001 0.000 2.592 43 L HA 0.180 4.520 4.340 -0.000 0.000 0.227 43 L C 1.065 177.933 176.870 -0.003 0.000 1.127 43 L CA 0.227 55.067 54.840 0.000 0.000 0.884 43 L CB 0.417 42.479 42.059 0.006 0.000 1.065 43 L HN 0.191 nan 8.230 nan 0.000 0.457 44 G N 0.890 109.687 108.800 -0.005 0.000 2.212 44 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.255 44 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.255 44 G C -0.273 174.623 174.900 -0.007 0.000 1.062 44 G CA -0.071 45.025 45.100 -0.007 0.000 0.815 44 G HN 0.209 nan 8.290 nan 0.000 0.497 45 L N -1.213 120.006 121.223 -0.007 0.000 2.333 45 L HA 0.713 5.053 4.340 -0.000 0.000 0.263 45 L C 0.275 177.138 176.870 -0.012 0.000 1.014 45 L CA -1.200 53.635 54.840 -0.007 0.000 0.820 45 L CB 2.214 44.272 42.059 -0.002 0.000 1.352 45 L HN 0.083 nan 8.230 nan 0.000 0.421 46 K N 1.311 121.703 120.400 -0.014 0.000 2.235 46 K HA 0.737 5.057 4.320 -0.000 0.000 0.266 46 K C -1.146 175.438 176.600 -0.027 0.000 0.980 46 K CA -0.456 55.818 56.287 -0.021 0.000 0.849 46 K CB 1.705 34.192 32.500 -0.021 0.000 1.098 46 K HN 0.694 nan 8.250 nan 0.000 0.445 47 A N 3.929 126.728 122.820 -0.036 0.000 2.271 47 A HA 0.419 4.739 4.320 -0.000 0.000 0.317 47 A C -0.829 176.715 177.584 -0.068 0.000 1.245 47 A CA -0.704 51.306 52.037 -0.046 0.000 0.857 47 A CB 1.044 20.018 19.000 -0.043 0.000 1.175 47 A HN 0.463 nan 8.150 nan 0.000 0.512 48 V N 4.253 124.117 119.914 -0.083 0.000 2.318 48 V HA 0.267 4.387 4.120 -0.000 0.000 0.271 48 V C -0.069 175.932 176.094 -0.157 0.000 1.030 48 V CA -0.399 61.828 62.300 -0.120 0.000 0.844 48 V CB 0.835 32.577 31.823 -0.134 0.000 1.015 48 V HN 0.589 nan 8.190 nan 0.000 0.460 49 V N 6.377 126.198 119.914 -0.154 0.000 2.407 49 V HA 0.586 4.706 4.120 -0.000 0.000 0.278 49 V C 0.181 176.165 176.094 -0.183 0.000 1.037 49 V CA -0.588 61.617 62.300 -0.158 0.000 0.900 49 V CB 1.330 33.057 31.823 -0.160 0.000 0.983 49 V HN 0.840 nan 8.190 nan 0.000 0.459 50 R N 3.010 123.368 120.500 -0.237 0.000 2.651 50 R HA 0.540 4.880 4.340 -0.000 0.000 0.278 50 R C -1.205 175.038 176.300 -0.094 0.000 1.010 50 R CA -0.712 55.177 56.100 -0.353 0.000 0.896 50 R CB 2.428 32.044 30.300 -1.140 0.000 1.211 50 R HN 0.639 nan 8.270 nan 0.000 0.456 51 Q N 1.646 121.482 119.800 0.059 0.000 2.365 51 Q HA 0.557 4.897 4.340 -0.000 0.000 0.269 51 Q C -1.563 174.594 176.000 0.261 0.000 1.061 51 Q CA -0.252 55.614 55.803 0.104 0.000 0.816 51 Q CB 2.511 31.075 28.738 -0.290 0.000 1.325 51 Q HN 0.604 nan 8.270 nan 0.000 0.446 52 S N 2.129 117.970 115.700 0.234 0.000 2.537 52 S HA 0.343 4.813 4.470 -0.000 0.000 0.270 52 S C -0.886 173.728 174.600 0.023 0.000 1.142 52 S CA -0.468 57.796 58.200 0.107 0.000 0.870 52 S CB 1.101 64.290 63.200 -0.018 0.000 1.112 52 S HN 0.589 nan 8.310 nan 0.000 0.466 53 D N 1.514 121.905 120.400 -0.014 0.000 2.350 53 D HA 0.164 4.804 4.640 -0.000 0.000 0.213 53 D C 0.336 176.612 176.300 -0.041 0.000 1.031 53 D CA 0.496 54.484 54.000 -0.020 0.000 0.861 53 D CB 0.528 41.318 40.800 -0.017 0.000 0.926 53 D HN 0.316 nan 8.370 nan 0.000 0.520 54 S N 0.485 116.138 115.700 -0.077 0.000 2.438 54 S HA 0.077 4.547 4.470 -0.000 0.000 0.293 54 S C 1.143 175.668 174.600 -0.125 0.000 1.141 54 S CA -0.604 57.535 58.200 -0.103 0.000 1.080 54 S CB 1.535 64.655 63.200 -0.134 0.000 0.978 54 S HN 0.068 nan 8.310 nan 0.000 0.479 55 E N 4.514 124.659 120.200 -0.091 0.000 2.085 55 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 55 E C 1.962 178.486 176.600 -0.127 0.000 0.994 55 E CA 1.432 57.779 56.400 -0.088 0.000 0.801 55 E CB -0.282 29.383 29.700 -0.059 0.000 0.743 55 E HN 0.871 nan 8.360 nan 0.000 0.453 56 A N 0.751 123.495 122.820 -0.127 0.000 1.908 56 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 56 A C 2.123 179.567 177.584 -0.233 0.000 1.181 56 A CA 1.893 53.849 52.037 -0.136 0.000 0.627 56 A CB -0.674 18.263 19.000 -0.105 0.000 0.818 56 A HN 0.330 nan 8.150 nan 0.000 0.445 57 Q N 0.022 119.622 119.800 -0.333 0.000 2.084 57 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 57 Q C 1.828 177.338 176.000 -0.817 0.000 0.978 57 Q CA 1.703 57.128 55.803 -0.629 0.000 0.844 57 Q CB -0.508 27.810 28.738 -0.701 0.000 0.898 57 Q HN 0.670 nan 8.270 nan 0.000 0.426 58 L N -0.438 120.507 121.223 -0.463 0.000 2.056 58 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 58 L C 2.336 179.101 176.870 -0.176 0.000 1.078 58 L CA 0.885 55.609 54.840 -0.192 0.000 0.749 58 L CB -0.549 41.480 42.059 -0.050 0.000 0.901 58 L HN 0.263 nan 8.230 nan 0.000 0.433 59 L N -0.191 120.882 121.223 -0.250 0.000 2.046 59 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 59 L C 2.354 178.825 176.870 -0.664 0.000 1.077 59 L CA 1.450 56.052 54.840 -0.396 0.000 0.747 59 L CB -0.622 41.301 42.059 -0.226 0.000 0.896 59 L HN 0.306 nan 8.230 nan 0.000 0.432 60 D N -0.502 119.702 120.400 -0.328 0.000 2.104 60 D HA -0.239 4.401 4.640 -0.000 0.000 0.194 60 D C 2.000 178.296 176.300 -0.006 0.000 0.994 60 D CA 1.417 55.351 54.000 -0.110 0.000 0.830 60 D CB -0.052 40.643 40.800 -0.175 0.000 0.959 60 D HN 0.215 nan 8.370 nan 0.000 0.452 61 W N 0.551 121.798 121.300 -0.089 0.000 2.388 61 W HA -0.023 4.637 4.660 -0.000 0.000 0.294 61 W C 2.211 178.688 176.519 -0.071 0.000 1.212 61 W CA 0.039 57.351 57.345 -0.054 0.000 1.271 61 W CB -0.813 28.622 29.460 -0.041 0.000 1.126 61 W HN 0.095 nan 8.180 nan 0.000 0.535 62 I N -0.277 120.330 120.570 0.062 0.000 2.179 62 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 62 I C 2.046 178.178 176.117 0.024 0.000 1.088 62 I CA 1.620 62.913 61.300 -0.012 0.000 1.357 62 I CB -1.714 36.222 38.000 -0.106 0.000 1.051 62 I HN 0.152 nan 8.210 nan 0.000 0.409 63 H N 0.470 119.587 119.070 0.078 0.000 2.319 63 H HA -0.198 4.358 4.556 0.000 0.000 0.299 63 H C 2.352 177.720 175.328 0.066 0.000 1.092 63 H CA 1.422 57.504 56.048 0.056 0.000 1.302 63 H CB -0.096 29.689 29.762 0.037 0.000 1.373 63 H HN 0.424 nan 8.280 nan 0.000 0.497 64 Q N 0.361 120.284 119.800 0.205 0.000 2.050 64 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 64 Q C 2.717 178.780 176.000 0.105 0.000 0.980 64 Q CA 1.124 57.017 55.803 0.150 0.000 0.840 64 Q CB -0.110 28.731 28.738 0.171 0.000 0.898 64 Q HN 0.517 nan 8.270 nan 0.000 0.424 65 A N 1.029 123.908 122.820 0.097 0.000 1.933 65 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 65 A C 2.286 179.908 177.584 0.063 0.000 1.175 65 A CA 1.618 53.694 52.037 0.064 0.000 0.628 65 A CB -0.811 18.222 19.000 0.054 0.000 0.814 65 A HN 0.411 nan 8.150 nan 0.000 0.444 66 A N -0.026 122.842 122.820 0.081 0.000 1.902 66 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 66 A C 1.762 179.384 177.584 0.063 0.000 1.181 66 A CA 1.894 53.976 52.037 0.075 0.000 0.623 66 A CB -0.565 18.495 19.000 0.099 0.000 0.818 66 A HN 0.439 nan 8.150 nan 0.000 0.443 67 D N -0.252 120.190 120.400 0.071 0.000 2.219 67 D HA 0.050 4.690 4.640 -0.000 0.000 0.205 67 D C 1.817 178.143 176.300 0.043 0.000 0.970 67 D CA 1.331 55.363 54.000 0.053 0.000 0.851 67 D CB -0.163 40.671 40.800 0.057 0.000 0.943 67 D HN 0.439 nan 8.370 nan 0.000 0.488 68 A N -0.034 122.813 122.820 0.044 0.000 2.308 68 A HA 0.506 4.826 4.320 -0.000 0.000 0.217 68 A C 1.264 178.866 177.584 0.029 0.000 1.216 68 A CA 0.815 52.872 52.037 0.033 0.000 0.864 68 A CB -0.011 19.008 19.000 0.032 0.000 0.902 68 A HN 0.147 nan 8.150 nan 0.000 0.499 69 A N 0.025 122.864 122.820 0.033 0.000 2.745 69 A HA -0.195 4.125 4.320 -0.000 0.000 0.296 69 A C -0.037 177.563 177.584 0.027 0.000 1.500 69 A CA 1.337 53.393 52.037 0.031 0.000 0.766 69 A CB -2.250 16.766 19.000 0.027 0.000 1.030 69 A HN 0.670 nan 8.150 nan 0.000 0.489 70 E N -0.113 120.104 120.200 0.027 0.000 2.204 70 E HA 0.506 4.856 4.350 -0.000 0.000 0.276 70 E C -2.541 174.074 176.600 0.025 0.000 0.974 70 E CA -2.322 54.091 56.400 0.022 0.000 0.815 70 E CB 0.952 30.661 29.700 0.014 0.000 1.119 70 E HN 0.335 nan 8.360 nan 0.000 0.393 71 P HA 0.032 nan 4.420 nan 0.000 0.271 71 P C -1.003 176.312 177.300 0.025 0.000 1.218 71 P CA -0.174 62.944 63.100 0.030 0.000 0.780 71 P CB 0.604 32.326 31.700 0.037 0.000 0.901 72 V N 3.951 123.881 119.914 0.027 0.000 2.540 72 V HA 0.386 4.506 4.120 -0.000 0.000 0.302 72 V C 0.139 176.245 176.094 0.020 0.000 1.035 72 V CA -0.496 61.817 62.300 0.021 0.000 0.873 72 V CB 1.679 33.516 31.823 0.023 0.000 0.992 72 V HN 0.372 nan 8.190 nan 0.000 0.428 73 I N 5.655 126.241 120.570 0.027 0.000 2.330 73 I HA 0.428 4.598 4.170 -0.000 0.000 0.289 73 I C -0.837 175.298 176.117 0.029 0.000 1.001 73 I CA -0.473 60.841 61.300 0.024 0.000 1.193 73 I CB 1.495 39.536 38.000 0.069 0.000 1.345 73 I HN 0.372 nan 8.210 nan 0.000 0.461 74 L N 7.850 129.059 121.223 -0.023 0.000 2.349 74 L HA 0.517 4.857 4.340 -0.000 0.000 0.278 74 L C -0.751 176.054 176.870 -0.108 0.000 0.996 74 L CA -0.144 54.681 54.840 -0.024 0.000 0.825 74 L CB 1.375 43.421 42.059 -0.022 0.000 1.243 74 L HN 0.446 nan 8.230 nan 0.000 0.412 75 N N 3.780 122.447 118.700 -0.054 0.000 2.626 75 N HA 0.438 5.178 4.740 -0.000 0.000 0.242 75 N C 0.189 175.664 175.510 -0.059 0.000 1.005 75 N CA 0.220 53.187 53.050 -0.139 0.000 0.905 75 N CB 1.816 40.282 38.487 -0.035 0.000 1.128 75 N HN 0.751 nan 8.380 nan 0.000 0.512 76 A N 2.159 124.915 122.820 -0.106 0.000 2.208 76 A HA 0.409 4.729 4.320 -0.000 0.000 0.209 76 A C 1.378 178.949 177.584 -0.021 0.000 1.161 76 A CA 0.754 52.766 52.037 -0.041 0.000 0.782 76 A CB -0.698 18.274 19.000 -0.047 0.000 0.816 76 A HN 0.897 nan 8.150 nan 0.000 0.477 77 G N -0.637 108.151 108.800 -0.020 0.000 2.591 77 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.298 77 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.298 77 G C 1.340 176.259 174.900 0.032 0.000 1.195 77 G CA 0.361 45.487 45.100 0.043 0.000 0.989 77 G HN 1.280 nan 8.290 nan 0.000 0.551 78 G N -0.154 108.691 108.800 0.076 0.000 2.509 78 G HA2 0.200 4.160 3.960 -0.000 0.000 0.218 78 G HA3 0.200 4.160 3.960 -0.000 0.000 0.218 78 G C 1.811 176.745 174.900 0.056 0.000 1.124 78 G CA 1.216 46.392 45.100 0.126 0.000 0.776 78 G HN 0.717 nan 8.290 nan 0.000 0.547 79 L N 0.681 121.910 121.223 0.009 0.000 2.376 79 L HA -0.025 4.315 4.340 -0.000 0.000 0.219 79 L C 2.916 179.779 176.870 -0.012 0.000 1.133 79 L CA 0.862 55.708 54.840 0.011 0.000 0.816 79 L CB -0.593 41.468 42.059 0.002 0.000 0.933 79 L HN 0.132 nan 8.230 nan 0.000 0.449 80 T N -1.511 112.959 114.554 -0.139 0.000 2.720 80 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 80 T C 1.575 176.196 174.700 -0.131 0.000 1.037 80 T CA 1.333 63.312 62.100 -0.202 0.000 1.144 80 T CB -0.261 68.406 68.868 -0.334 0.000 0.864 80 T HN 0.431 nan 8.240 nan 0.000 0.444 81 H N 0.251 119.438 119.070 0.195 0.000 2.553 81 H HA 0.227 4.783 4.556 0.000 0.000 0.265 81 H C 2.286 177.851 175.328 0.395 0.000 0.964 81 H CA 1.414 57.599 56.048 0.227 0.000 1.156 81 H CB -0.020 29.877 29.762 0.224 0.000 1.411 81 H HN 0.567 nan 8.280 nan 0.000 0.558 82 T N -3.413 111.383 114.554 0.403 0.000 2.964 82 T HA 0.107 4.457 4.350 -0.000 0.000 0.250 82 T C 0.976 175.747 174.700 0.117 0.000 0.982 82 T CA -0.175 62.106 62.100 0.303 0.000 0.959 82 T CB 0.102 69.069 68.868 0.165 0.000 1.141 82 T HN 0.046 nan 8.240 nan 0.000 0.494 83 S N 1.190 116.925 115.700 0.059 0.000 2.410 83 S HA 0.490 4.960 4.470 -0.000 0.000 0.304 83 S C 1.011 175.470 174.600 -0.236 0.000 1.095 83 S CA -0.648 57.502 58.200 -0.083 0.000 1.089 83 S CB 0.831 64.012 63.200 -0.032 0.000 0.968 83 S HN 0.221 nan 8.310 nan 0.000 0.480 84 V N 5.712 125.405 119.914 -0.369 0.000 2.649 84 V HA -0.018 4.102 4.120 -0.000 0.000 0.248 84 V C 2.641 178.643 176.094 -0.154 0.000 1.054 84 V CA 1.784 63.866 62.300 -0.365 0.000 1.073 84 V CB -1.086 30.512 31.823 -0.375 0.000 0.699 84 V HN 0.917 nan 8.190 nan 0.000 0.463 85 A N 0.231 122.985 122.820 -0.110 0.000 1.883 85 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 85 A C 2.161 179.723 177.584 -0.036 0.000 1.186 85 A CA 2.229 54.234 52.037 -0.053 0.000 0.624 85 A CB -0.594 18.381 19.000 -0.043 0.000 0.822 85 A HN 0.441 nan 8.150 nan 0.000 0.444 86 L N -0.217 120.978 121.223 -0.047 0.000 2.141 86 L HA -0.076 4.264 4.340 -0.000 0.000 0.209 86 L C 2.450 179.312 176.870 -0.014 0.000 1.094 86 L CA 2.192 57.012 54.840 -0.033 0.000 0.763 86 L CB -0.598 41.444 42.059 -0.028 0.000 0.908 86 L HN 0.504 nan 8.230 nan 0.000 0.437 87 R N -0.603 119.889 120.500 -0.014 0.000 2.073 87 R HA -0.169 4.171 4.340 -0.000 0.000 0.234 87 R C 1.738 178.049 176.300 0.018 0.000 1.134 87 R CA 1.920 58.030 56.100 0.017 0.000 0.952 87 R CB -0.319 30.000 30.300 0.031 0.000 0.850 87 R HN 0.363 nan 8.270 nan 0.000 0.433 88 D N 0.324 120.728 120.400 0.006 0.000 2.178 88 D HA -0.093 4.547 4.640 -0.000 0.000 0.202 88 D C 1.697 178.025 176.300 0.046 0.000 0.974 88 D CA 1.382 55.396 54.000 0.023 0.000 0.841 88 D CB -0.172 40.636 40.800 0.013 0.000 0.953 88 D HN 0.406 nan 8.370 nan 0.000 0.478 89 A N 0.239 123.088 122.820 0.048 0.000 1.873 89 A HA -0.153 4.167 4.320 -0.000 0.000 0.215 89 A C 2.425 180.040 177.584 0.052 0.000 1.186 89 A CA 1.087 53.168 52.037 0.074 0.000 0.616 89 A CB -0.857 18.138 19.000 -0.008 0.000 0.823 89 A HN 0.346 nan 8.150 nan 0.000 0.442 90 C N -0.692 118.623 119.300 0.026 0.000 2.432 90 C HA 0.144 4.604 4.460 -0.000 0.000 0.282 90 C C 3.157 178.168 174.990 0.035 0.000 1.388 90 C CA 0.437 59.470 59.018 0.026 0.000 1.777 90 C CB -1.389 26.362 27.740 0.017 0.000 1.882 90 C HN 0.681 nan 8.230 nan 0.000 0.520 91 A N 0.395 123.238 122.820 0.039 0.000 2.015 91 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 91 A C 2.073 179.682 177.584 0.042 0.000 1.163 91 A CA 1.285 53.345 52.037 0.039 0.000 0.646 91 A CB -0.467 18.556 19.000 0.038 0.000 0.806 91 A HN 0.695 nan 8.150 nan 0.000 0.448 92 E N -0.331 119.901 120.200 0.053 0.000 2.204 92 E HA -0.028 4.322 4.350 -0.000 0.000 0.194 92 E C -0.194 176.436 176.600 0.051 0.000 0.989 92 E CA -0.084 56.350 56.400 0.056 0.000 0.824 92 E CB -0.224 29.525 29.700 0.081 0.000 0.756 92 E HN 0.606 nan 8.360 nan 0.000 0.477 93 L N 1.612 122.864 121.223 0.049 0.000 2.559 93 L HA -0.054 4.286 4.340 -0.000 0.000 0.274 93 L C 1.628 178.520 176.870 0.038 0.000 1.205 93 L CA -0.180 54.686 54.840 0.044 0.000 0.907 93 L CB 0.651 42.734 42.059 0.039 0.000 1.153 93 L HN 0.079 nan 8.230 nan 0.000 0.490 94 S N 1.563 117.285 115.700 0.037 0.000 2.470 94 S HA 0.172 4.642 4.470 -0.000 0.000 0.222 94 S C 0.874 175.495 174.600 0.035 0.000 1.024 94 S CA 0.091 58.312 58.200 0.034 0.000 0.931 94 S CB 0.247 63.466 63.200 0.032 0.000 0.791 94 S HN 0.657 nan 8.310 nan 0.000 0.513 95 A N 2.834 125.676 122.820 0.035 0.000 2.304 95 A HA 0.670 4.990 4.320 -0.000 0.000 0.271 95 A C -2.535 175.072 177.584 0.038 0.000 1.091 95 A CA -1.648 50.411 52.037 0.037 0.000 0.812 95 A CB -0.560 18.461 19.000 0.034 0.000 1.056 95 A HN 0.303 nan 8.150 nan 0.000 0.489 96 P HA 0.264 nan 4.420 nan 0.000 0.267 96 P C -0.935 176.387 177.300 0.037 0.000 1.200 96 P CA 0.120 63.249 63.100 0.048 0.000 0.772 96 P CB 0.321 32.072 31.700 0.085 0.000 0.855 97 L N 3.951 125.184 121.223 0.017 0.000 2.376 97 L HA 0.521 4.861 4.340 -0.000 0.000 0.275 97 L C -1.275 175.577 176.870 -0.031 0.000 0.987 97 L CA -0.225 54.615 54.840 0.001 0.000 0.828 97 L CB 0.930 42.990 42.059 0.002 0.000 1.249 97 L HN 0.210 nan 8.230 nan 0.000 0.409 98 I N 4.390 124.936 120.570 -0.039 0.000 2.355 98 I HA 0.363 4.533 4.170 -0.000 0.000 0.288 98 I C -0.008 176.052 176.117 -0.094 0.000 0.999 98 I CA -0.508 60.742 61.300 -0.084 0.000 1.163 98 I CB 1.617 39.561 38.000 -0.092 0.000 1.316 98 I HN 0.651 nan 8.210 nan 0.000 0.454 99 E N 6.069 126.209 120.200 -0.099 0.000 2.316 99 E HA 0.394 4.744 4.350 -0.000 0.000 0.275 99 E C -1.384 175.107 176.600 -0.181 0.000 1.029 99 E CA -0.354 55.971 56.400 -0.126 0.000 0.871 99 E CB 1.284 30.948 29.700 -0.059 0.000 1.022 99 E HN 0.355 nan 8.360 nan 0.000 0.418 100 V N 5.681 125.399 119.914 -0.326 0.000 2.588 100 V HA 0.307 4.427 4.120 -0.000 0.000 0.304 100 V C -0.743 175.018 176.094 -0.555 0.000 1.042 100 V CA -0.746 61.314 62.300 -0.400 0.000 0.877 100 V CB 1.863 33.323 31.823 -0.605 0.000 0.996 100 V HN 0.708 nan 8.190 nan 0.000 0.425 101 H N 4.617 123.585 119.070 -0.171 0.000 2.589 101 H HA 0.487 5.043 4.556 0.000 0.000 0.351 101 H C 0.573 175.848 175.328 -0.087 0.000 1.074 101 H CA -0.471 55.515 56.048 -0.103 0.000 1.203 101 H CB 2.664 32.386 29.762 -0.067 0.000 1.558 101 H HN 0.489 nan 8.280 nan 0.000 0.522 102 I N 1.146 121.754 120.570 0.064 0.000 2.233 102 I HA -0.162 4.008 4.170 -0.000 0.000 0.243 102 I C 1.319 177.474 176.117 0.063 0.000 1.093 102 I CA 0.832 62.171 61.300 0.065 0.000 1.380 102 I CB 0.051 38.118 38.000 0.111 0.000 1.067 102 I HN 0.400 nan 8.210 nan 0.000 0.413 103 S N 1.002 116.744 115.700 0.070 0.000 2.632 103 S HA 0.157 4.627 4.470 -0.000 0.000 0.271 103 S C 0.136 174.746 174.600 0.016 0.000 1.260 103 S CA -0.743 57.480 58.200 0.037 0.000 1.010 103 S CB 1.047 64.263 63.200 0.027 0.000 0.965 103 S HN 0.201 nan 8.310 nan 0.000 0.534 104 N N 1.430 120.130 118.700 -0.000 0.000 2.400 104 N HA 0.041 4.781 4.740 -0.000 0.000 0.267 104 N C 0.714 176.174 175.510 -0.083 0.000 1.208 104 N CA -0.083 52.961 53.050 -0.010 0.000 0.951 104 N CB 0.512 39.009 38.487 0.018 0.000 1.227 104 N HN 0.545 nan 8.380 nan 0.000 0.488 105 V N 4.612 124.403 119.914 -0.205 0.000 2.913 105 V HA -0.136 3.984 4.120 -0.000 0.000 0.260 105 V C 1.409 177.243 176.094 -0.432 0.000 1.098 105 V CA 1.455 63.533 62.300 -0.371 0.000 1.121 105 V CB -0.674 30.808 31.823 -0.568 0.000 0.714 105 V HN 0.711 nan 8.190 nan 0.000 0.487 106 H N -0.844 118.147 119.070 -0.131 0.000 2.551 106 H HA 0.286 4.842 4.556 -0.000 0.000 0.266 106 H C 1.936 177.201 175.328 -0.105 0.000 0.964 106 H CA 0.915 56.891 56.048 -0.119 0.000 1.180 106 H CB 0.234 29.942 29.762 -0.091 0.000 1.408 106 H HN 0.512 nan 8.280 nan 0.000 0.563 107 A N 0.963 123.775 122.820 -0.012 0.000 2.308 107 A HA 0.142 4.462 4.320 -0.000 0.000 0.217 107 A C 1.386 178.928 177.584 -0.071 0.000 1.216 107 A CA -0.184 51.835 52.037 -0.029 0.000 0.864 107 A CB 0.163 19.154 19.000 -0.016 0.000 0.902 107 A HN 0.173 nan 8.150 nan 0.000 0.499 108 R N -0.246 120.178 120.500 -0.127 0.000 3.149 108 R HA 0.470 4.810 4.340 -0.000 0.000 0.213 108 R C -0.658 175.502 176.300 -0.233 0.000 1.639 108 R CA -0.902 55.096 56.100 -0.170 0.000 0.930 108 R CB -0.066 30.113 30.300 -0.201 0.000 2.313 108 R HN 0.203 nan 8.270 nan 0.000 0.533 109 E N 1.594 121.574 120.200 -0.368 0.000 2.404 109 E HA -0.035 4.315 4.350 -0.000 0.000 0.261 109 E C 0.665 176.952 176.600 -0.522 0.000 1.074 109 E CA 0.022 56.144 56.400 -0.462 0.000 0.917 109 E CB 0.476 29.746 29.700 -0.717 0.000 0.965 109 E HN 0.334 nan 8.360 nan 0.000 0.433 110 E N 1.245 121.261 120.200 -0.306 0.000 2.153 110 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 110 E C 1.745 178.232 176.600 -0.189 0.000 0.988 110 E CA 0.859 57.148 56.400 -0.185 0.000 0.811 110 E CB -0.233 29.432 29.700 -0.058 0.000 0.746 110 E HN 0.643 nan 8.360 nan 0.000 0.466 111 F N 0.285 120.162 119.950 -0.123 0.000 2.365 111 F HA 0.037 4.564 4.527 -0.000 0.000 0.300 111 F C 1.923 177.522 175.800 -0.335 0.000 1.090 111 F CA 0.582 58.492 58.000 -0.151 0.000 1.408 111 F CB -0.496 38.442 39.000 -0.103 0.000 1.060 111 F HN -0.179 nan 8.300 nan 0.000 0.534 112 R N 0.627 120.658 120.500 -0.781 0.000 2.236 112 R HA 0.117 4.457 4.340 -0.000 0.000 0.208 112 R C 1.733 177.684 176.300 -0.581 0.000 1.036 112 R CA 0.402 55.916 56.100 -0.976 0.000 1.001 112 R CB -0.252 29.572 30.300 -0.794 0.000 0.896 112 R HN 0.344 nan 8.270 nan 0.000 0.464 113 R N -0.029 120.266 120.500 -0.342 0.000 2.323 113 R HA -0.008 4.332 4.340 -0.000 0.000 0.198 113 R C 0.015 176.306 176.300 -0.015 0.000 0.988 113 R CA 0.298 56.293 56.100 -0.176 0.000 1.041 113 R CB -0.146 30.134 30.300 -0.032 0.000 0.926 113 R HN 0.178 nan 8.270 nan 0.000 0.476 114 H N -0.282 118.728 119.070 -0.100 0.000 2.466 114 H HA 0.320 4.876 4.556 0.000 0.000 0.338 114 H C -1.239 174.122 175.328 0.054 0.000 1.091 114 H CA -0.616 55.402 56.048 -0.050 0.000 1.207 114 H CB 1.674 31.374 29.762 -0.103 0.000 1.466 114 H HN -0.151 nan 8.280 nan 0.000 0.493 115 S N 4.334 119.623 115.700 -0.685 0.000 2.561 115 S HA 0.187 4.657 4.470 -0.000 0.000 0.303 115 S C -0.221 174.013 174.600 -0.610 0.000 1.110 115 S CA -0.614 57.320 58.200 -0.443 0.000 1.034 115 S CB 0.374 63.492 63.200 -0.137 0.000 1.010 115 S HN 0.679 nan 8.310 nan 0.000 0.482 116 Y N 3.750 123.882 120.300 -0.280 0.000 2.516 116 Y HA 0.190 4.740 4.550 0.000 0.000 0.291 116 Y C 1.612 177.475 175.900 -0.061 0.000 1.131 116 Y CA 0.802 58.839 58.100 -0.104 0.000 1.281 116 Y CB -0.029 38.438 38.460 0.012 0.000 1.013 116 Y HN 0.608 nan 8.280 nan 0.000 0.554 117 L N -2.223 119.037 121.223 0.062 0.000 2.298 117 L HA -0.077 4.263 4.340 -0.000 0.000 0.209 117 L C 2.333 179.211 176.870 0.013 0.000 1.084 117 L CA 0.462 55.325 54.840 0.039 0.000 0.816 117 L CB -0.461 41.609 42.059 0.019 0.000 0.967 117 L HN -0.035 nan 8.230 nan 0.000 0.460 118 S N 0.658 116.352 115.700 -0.010 0.000 2.365 118 S HA -0.132 4.338 4.470 -0.000 0.000 0.225 118 S C -0.414 174.183 174.600 -0.005 0.000 1.039 118 S CA 1.799 59.992 58.200 -0.011 0.000 1.033 118 S CB -1.129 62.057 63.200 -0.022 0.000 0.887 118 S HN 0.296 nan 8.310 nan 0.000 0.447 119 P HA -0.023 nan 4.420 nan 0.000 0.220 119 P C 1.151 178.465 177.300 0.022 0.000 1.148 119 P CA 0.844 63.955 63.100 0.018 0.000 0.803 119 P CB -0.202 31.521 31.700 0.039 0.000 0.782 120 I N -5.204 115.382 120.570 0.026 0.000 3.968 120 I HA 0.343 4.513 4.170 -0.000 0.000 0.328 120 I C 0.921 177.045 176.117 0.012 0.000 1.290 120 I CA -0.700 60.615 61.300 0.025 0.000 1.163 120 I CB -0.965 37.056 38.000 0.036 0.000 1.024 120 I HN -0.262 nan 8.210 nan 0.000 0.413 121 A N 0.945 123.766 122.820 0.001 0.000 2.332 121 A HA 0.476 4.796 4.320 -0.000 0.000 0.258 121 A C 1.398 178.966 177.584 -0.028 0.000 1.087 121 A CA 0.266 52.294 52.037 -0.015 0.000 0.802 121 A CB 0.044 19.028 19.000 -0.027 0.000 1.042 121 A HN 0.327 nan 8.150 nan 0.000 0.489 122 T N 0.723 115.252 114.554 -0.042 0.000 2.737 122 T HA 0.256 4.606 4.350 -0.000 0.000 0.265 122 T C 0.998 175.625 174.700 -0.122 0.000 1.038 122 T CA 1.531 63.593 62.100 -0.064 0.000 1.144 122 T CB -0.213 68.620 68.868 -0.059 0.000 0.866 122 T HN 1.182 nan 8.240 nan 0.000 0.434 123 G N -0.388 108.319 108.800 -0.156 0.000 2.682 123 G HA2 0.564 4.524 3.960 -0.000 0.000 0.290 123 G HA3 0.564 4.524 3.960 -0.000 0.000 0.290 123 G C -2.043 172.781 174.900 -0.127 0.000 1.425 123 G CA -0.609 44.383 45.100 -0.179 0.000 0.807 123 G HN 0.146 nan 8.290 nan 0.000 0.482 124 V N 0.531 120.385 119.914 -0.100 0.000 2.623 124 V HA 0.506 4.626 4.120 -0.000 0.000 0.304 124 V C -0.584 175.482 176.094 -0.047 0.000 1.054 124 V CA -0.500 61.772 62.300 -0.048 0.000 0.882 124 V CB 1.619 33.449 31.823 0.012 0.000 1.002 124 V HN 0.650 nan 8.190 nan 0.000 0.424 125 I N 4.630 125.168 120.570 -0.052 0.000 2.362 125 I HA 0.584 4.754 4.170 -0.000 0.000 0.289 125 I C -0.756 175.360 176.117 -0.001 0.000 0.994 125 I CA -0.730 60.542 61.300 -0.047 0.000 1.158 125 I CB 1.958 39.904 38.000 -0.090 0.000 1.315 125 I HN 0.302 nan 8.210 nan 0.000 0.451 126 V N 4.842 124.775 119.914 0.032 0.000 2.656 126 V HA 0.581 4.701 4.120 -0.000 0.000 0.307 126 V C 0.790 176.909 176.094 0.043 0.000 1.051 126 V CA -0.123 62.217 62.300 0.067 0.000 0.893 126 V CB 1.597 33.475 31.823 0.091 0.000 0.999 126 V HN 1.012 nan 8.190 nan 0.000 0.426 127 G N 4.070 112.894 108.800 0.041 0.000 2.153 127 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.252 127 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.252 127 G C 0.333 175.247 174.900 0.023 0.000 0.994 127 G CA 0.535 45.653 45.100 0.030 0.000 0.698 127 G HN 0.672 nan 8.290 nan 0.000 0.521 128 L N 0.288 121.520 121.223 0.016 0.000 2.791 128 L HA 0.444 4.784 4.340 -0.000 0.000 0.239 128 L C 1.857 178.743 176.870 0.026 0.000 1.203 128 L CA 0.156 55.005 54.840 0.015 0.000 1.002 128 L CB -0.485 41.578 42.059 0.006 0.000 1.295 128 L HN 0.841 nan 8.230 nan 0.000 0.504 129 G N 1.000 109.821 108.800 0.036 0.000 2.575 129 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.267 129 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.267 129 G C 0.534 175.490 174.900 0.093 0.000 1.264 129 G CA 0.258 45.393 45.100 0.058 0.000 0.935 129 G HN 0.113 nan 8.290 nan 0.000 0.568 130 I N 0.947 121.588 120.570 0.118 0.000 2.614 130 I HA -0.051 4.119 4.170 -0.000 0.000 0.258 130 I C 2.768 179.009 176.117 0.206 0.000 1.189 130 I CA 2.390 63.805 61.300 0.192 0.000 1.462 130 I CB -0.147 37.912 38.000 0.097 0.000 1.092 130 I HN 0.611 nan 8.210 nan 0.000 0.442 131 Q N -0.195 119.672 119.800 0.111 0.000 2.369 131 Q HA -0.121 4.219 4.340 -0.000 0.000 0.206 131 Q C 2.209 178.253 176.000 0.075 0.000 0.963 131 Q CA 1.040 56.894 55.803 0.086 0.000 0.894 131 Q CB -0.244 28.524 28.738 0.050 0.000 0.965 131 Q HN 0.612 nan 8.270 nan 0.000 0.475 132 G N 0.005 108.828 108.800 0.037 0.000 2.469 132 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.219 132 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.219 132 G C 0.843 175.697 174.900 -0.076 0.000 1.150 132 G CA 1.049 46.114 45.100 -0.058 0.000 0.763 132 G HN 0.410 nan 8.290 nan 0.000 0.561 133 Y N 0.656 120.948 120.300 -0.012 0.000 2.128 133 Y HA -0.073 4.477 4.550 -0.000 0.000 0.284 133 Y C 2.864 178.759 175.900 -0.008 0.000 1.154 133 Y CA 1.233 59.322 58.100 -0.018 0.000 1.149 133 Y CB -0.382 38.059 38.460 -0.031 0.000 0.976 133 Y HN 0.084 nan 8.280 nan 0.000 0.505 134 L N -0.745 120.577 121.223 0.165 0.000 2.141 134 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 134 L C 2.140 179.052 176.870 0.071 0.000 1.094 134 L CA 0.966 55.861 54.840 0.093 0.000 0.763 134 L CB -0.712 41.386 42.059 0.066 0.000 0.908 134 L HN 0.276 nan 8.230 nan 0.000 0.437 135 L N -0.030 121.230 121.223 0.061 0.000 2.141 135 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 135 L C 2.899 179.811 176.870 0.070 0.000 1.094 135 L CA 0.949 55.821 54.840 0.054 0.000 0.763 135 L CB -0.684 41.394 42.059 0.031 0.000 0.908 135 L HN 0.235 nan 8.230 nan 0.000 0.437 136 A N 0.023 122.873 122.820 0.050 0.000 1.930 136 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 136 A C 2.265 179.917 177.584 0.113 0.000 1.175 136 A CA 1.122 53.194 52.037 0.058 0.000 0.627 136 A CB -0.533 18.465 19.000 -0.002 0.000 0.815 136 A HN 0.328 nan 8.150 nan 0.000 0.443 137 L N -1.171 120.107 121.223 0.093 0.000 2.046 137 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 137 L C 2.797 179.715 176.870 0.080 0.000 1.077 137 L CA 1.672 56.559 54.840 0.080 0.000 0.747 137 L CB -0.324 41.771 42.059 0.060 0.000 0.896 137 L HN 0.438 nan 8.230 nan 0.000 0.432 138 R N -1.079 119.473 120.500 0.087 0.000 2.092 138 R HA -0.239 4.101 4.340 -0.000 0.000 0.231 138 R C 2.406 178.768 176.300 0.103 0.000 1.119 138 R CA 1.507 57.653 56.100 0.078 0.000 0.970 138 R CB -0.361 29.983 30.300 0.073 0.000 0.864 138 R HN 0.298 nan 8.270 nan 0.000 0.440 139 Y N 0.941 121.259 120.300 0.029 0.000 2.181 139 Y HA -0.193 4.357 4.550 0.000 0.000 0.288 139 Y C 1.681 177.618 175.900 0.063 0.000 1.146 139 Y CA 1.740 59.864 58.100 0.039 0.000 1.164 139 Y CB -0.168 38.286 38.460 -0.009 0.000 0.982 139 Y HN 0.028 nan 8.280 nan 0.000 0.515 140 L N -0.306 120.939 121.223 0.037 0.000 2.141 140 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 140 L C 2.717 179.564 176.870 -0.038 0.000 1.094 140 L CA 0.947 55.769 54.840 -0.030 0.000 0.763 140 L CB -0.886 41.211 42.059 0.063 0.000 0.908 140 L HN 0.313 nan 8.230 nan 0.000 0.437 141 A N -0.399 122.413 122.820 -0.013 0.000 2.067 141 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 141 A C 2.122 179.684 177.584 -0.037 0.000 1.158 141 A CA 1.499 53.527 52.037 -0.015 0.000 0.661 141 A CB -0.268 18.732 19.000 0.001 0.000 0.801 141 A HN 0.339 nan 8.150 nan 0.000 0.452 142 E N -1.268 118.896 120.200 -0.061 0.000 2.447 142 E HA 0.112 4.462 4.350 -0.000 0.000 0.195 142 E C 0.210 176.715 176.600 -0.160 0.000 1.028 142 E CA 0.172 56.520 56.400 -0.087 0.000 0.876 142 E CB 0.015 29.676 29.700 -0.066 0.000 0.885 142 E HN 0.755 nan 8.360 nan 0.000 0.500 143 H N 0.000 118.916 119.070 -0.257 0.000 2.539 143 H HA 0.000 4.556 4.556 0.000 0.000 0.296 143 H CA 0.000 55.916 56.048 -0.219 0.000 1.023 143 H CB 0.000 29.568 29.762 -0.323 0.000 1.292 143 H HN 0.000 nan 8.280 nan 0.000 0.496