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 1p6o_1_A DATA FIRST_RESID 3 DATA SEQUENCE TGGMASKWDQ KGMDIAYEEA ALGYKEGGVP IGGCLINNKD GSVLGRGHNM DATA SEQUENCE RFQKGSATLH GEISTLENCG RLEGKVYKDT TLYTTLSPCD MCTGAIIMYG DATA SEQUENCE IPRCVVGENV NFKSKGEKYL QTRGHEVVVV DDERCKKIMK QFIDERPQDW DATA SEQUENCE FEDIGE 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.705 174.700 0.008 0.000 1.109 3 T CA 0.000 62.108 62.100 0.013 0.000 1.349 3 T CB 0.000 68.880 68.868 0.021 0.000 0.612 4 G N 1.564 110.369 108.800 0.007 0.000 2.179 4 G HA2 0.240 4.201 3.960 0.003 0.000 0.257 4 G HA3 0.240 4.201 3.960 0.003 0.000 0.257 4 G C 1.706 176.610 174.900 0.007 0.000 1.010 4 G CA 1.130 46.233 45.100 0.005 0.000 0.736 4 G HN 2.099 nan 8.290 nan 0.000 0.513 5 G N -1.514 107.292 108.800 0.010 0.000 2.199 5 G HA2 -0.267 3.694 3.960 0.003 0.000 0.254 5 G HA3 -0.267 3.694 3.960 0.003 0.000 0.254 5 G C 0.585 175.492 174.900 0.012 0.000 0.982 5 G CA 0.818 45.925 45.100 0.012 0.000 0.632 5 G HN 1.108 nan 8.290 nan 0.000 0.529 6 M N 1.567 121.172 119.600 0.008 0.000 2.248 6 M HA 0.459 4.940 4.480 0.003 0.000 0.345 6 M C 1.181 177.488 176.300 0.012 0.000 1.243 6 M CA 0.480 55.782 55.300 0.004 0.000 1.090 6 M CB 0.773 33.370 32.600 -0.005 0.000 1.683 6 M HN 0.534 nan 8.290 nan 0.000 0.450 7 A N 2.966 125.794 122.820 0.013 0.000 2.466 7 A HA 0.206 4.528 4.320 0.003 0.000 0.238 7 A C 0.349 177.941 177.584 0.013 0.000 1.074 7 A CA -0.226 51.827 52.037 0.028 0.000 0.774 7 A CB 0.289 19.305 19.000 0.027 0.000 1.015 7 A HN 0.805 nan 8.150 nan 0.000 0.498 8 S N 0.152 115.879 115.700 0.045 0.000 2.580 8 S HA 0.160 4.631 4.470 0.003 0.000 0.274 8 S C 1.399 175.953 174.600 -0.077 0.000 1.329 8 S CA 0.083 58.292 58.200 0.016 0.000 1.036 8 S CB 0.511 63.801 63.200 0.151 0.000 0.919 8 S HN 0.735 nan 8.310 nan 0.000 0.515 9 K N 2.514 122.741 120.400 -0.289 0.000 2.281 9 K HA -0.126 4.196 4.320 0.003 0.000 0.203 9 K C 0.786 177.126 176.600 -0.432 0.000 1.046 9 K CA 1.439 57.448 56.287 -0.463 0.000 0.938 9 K CB -0.283 31.757 32.500 -0.767 0.000 0.737 9 K HN 0.794 nan 8.250 nan 0.000 0.458 10 W N 1.488 122.820 121.300 0.054 0.000 3.290 10 W HA 0.128 4.789 4.660 0.002 0.000 0.287 10 W C 0.912 177.434 176.519 0.005 0.000 1.288 10 W CA -0.735 56.630 57.345 0.032 0.000 1.725 10 W CB 0.342 29.844 29.460 0.070 0.000 1.103 10 W HN 0.033 nan 8.180 nan 0.000 0.670 11 D N 0.211 120.749 120.400 0.230 0.000 2.183 11 D HA -0.174 4.467 4.640 0.003 0.000 0.203 11 D C 2.043 178.370 176.300 0.045 0.000 0.969 11 D CA 1.185 55.335 54.000 0.250 0.000 0.842 11 D CB -0.195 40.775 40.800 0.283 0.000 0.957 11 D HN 0.110 nan 8.370 nan 0.000 0.484 12 Q N 1.267 121.087 119.800 0.033 0.000 2.079 12 Q HA -0.116 4.225 4.340 0.003 0.000 0.200 12 Q C 1.910 177.882 176.000 -0.047 0.000 0.974 12 Q CA 1.474 57.275 55.803 -0.002 0.000 0.840 12 Q CB -0.114 28.626 28.738 0.004 0.000 0.898 12 Q HN 0.184 nan 8.270 nan 0.000 0.430 13 K N -1.148 119.231 120.400 -0.035 0.000 2.063 13 K HA -0.122 4.200 4.320 0.003 0.000 0.208 13 K C 1.879 178.351 176.600 -0.212 0.000 1.048 13 K CA 1.476 57.729 56.287 -0.057 0.000 0.928 13 K CB -0.606 31.923 32.500 0.047 0.000 0.713 13 K HN 0.341 nan 8.250 nan 0.000 0.442 14 G N 1.118 109.606 108.800 -0.521 0.000 2.418 14 G HA2 -0.268 3.693 3.960 0.003 0.000 0.217 14 G HA3 -0.268 3.693 3.960 0.003 0.000 0.217 14 G C 1.373 175.915 174.900 -0.597 0.000 1.158 14 G CA 0.932 45.363 45.100 -1.115 0.000 0.771 14 G HN 0.296 nan 8.290 nan 0.000 0.545 15 M N 0.941 120.342 119.600 -0.332 0.000 2.254 15 M HA 0.083 4.564 4.480 0.003 0.000 0.265 15 M C 1.678 177.996 176.300 0.030 0.000 1.066 15 M CA 1.139 56.438 55.300 -0.002 0.000 1.123 15 M CB -0.300 32.349 32.600 0.081 0.000 1.388 15 M HN 0.050 nan 8.290 nan 0.000 0.425 16 D N -0.076 120.319 120.400 -0.008 0.000 2.117 16 D HA -0.098 4.544 4.640 0.003 0.000 0.198 16 D C 2.077 178.419 176.300 0.070 0.000 0.982 16 D CA 1.454 55.486 54.000 0.054 0.000 0.828 16 D CB -0.279 40.535 40.800 0.024 0.000 0.967 16 D HN 0.418 nan 8.370 nan 0.000 0.464 17 I N 1.107 121.678 120.570 0.001 0.000 2.252 17 I HA -0.235 3.936 4.170 0.003 0.000 0.245 17 I C 2.473 178.614 176.117 0.039 0.000 1.102 17 I CA 0.909 62.214 61.300 0.007 0.000 1.385 17 I CB -0.199 37.785 38.000 -0.027 0.000 1.064 17 I HN -0.082 nan 8.210 nan 0.000 0.414 18 A N 0.275 123.133 122.820 0.063 0.000 1.908 18 A HA -0.308 4.013 4.320 0.003 0.000 0.218 18 A C 2.317 179.958 177.584 0.095 0.000 1.181 18 A CA 1.804 53.904 52.037 0.105 0.000 0.627 18 A CB -1.153 17.944 19.000 0.161 0.000 0.818 18 A HN 0.565 nan 8.150 nan 0.000 0.445 19 Y N 0.667 120.973 120.300 0.010 0.000 2.200 19 Y HA -0.193 4.358 4.550 0.002 0.000 0.290 19 Y C 2.285 178.174 175.900 -0.018 0.000 1.137 19 Y CA 2.138 60.233 58.100 -0.008 0.000 1.163 19 Y CB -0.189 38.263 38.460 -0.015 0.000 0.988 19 Y HN 0.472 nan 8.280 nan 0.000 0.518 20 E N -0.055 120.080 120.200 -0.108 0.000 2.085 20 E HA -0.233 4.118 4.350 0.003 0.000 0.194 20 E C 2.037 178.513 176.600 -0.207 0.000 0.994 20 E CA 1.352 57.642 56.400 -0.183 0.000 0.801 20 E CB -0.102 29.570 29.700 -0.047 0.000 0.743 20 E HN 0.525 nan 8.360 nan 0.000 0.453 21 E N 0.324 120.458 120.200 -0.110 0.000 2.106 21 E HA -0.148 4.203 4.350 0.003 0.000 0.192 21 E C 2.066 178.545 176.600 -0.202 0.000 0.984 21 E CA 0.961 57.318 56.400 -0.072 0.000 0.806 21 E CB -0.181 29.575 29.700 0.092 0.000 0.750 21 E HN 0.253 nan 8.360 nan 0.000 0.458 22 A N 1.418 124.122 122.820 -0.193 0.000 1.902 22 A HA -0.068 4.253 4.320 0.003 0.000 0.217 22 A C 2.404 179.815 177.584 -0.288 0.000 1.181 22 A CA 1.944 53.858 52.037 -0.205 0.000 0.623 22 A CB -0.486 18.416 19.000 -0.164 0.000 0.818 22 A HN 0.262 nan 8.150 nan 0.000 0.443 23 A N -0.555 121.995 122.820 -0.449 0.000 1.930 23 A HA 0.031 4.353 4.320 0.003 0.000 0.217 23 A C 2.107 179.572 177.584 -0.200 0.000 1.175 23 A CA 1.628 53.459 52.037 -0.344 0.000 0.627 23 A CB -0.563 18.140 19.000 -0.495 0.000 0.815 23 A HN 0.697 nan 8.150 nan 0.000 0.443 24 L N 0.248 121.302 121.223 -0.281 0.000 2.017 24 L HA -0.012 4.329 4.340 0.003 0.000 0.208 24 L C 2.343 178.987 176.870 -0.376 0.000 1.073 24 L CA 2.463 57.129 54.840 -0.290 0.000 0.745 24 L CB -1.181 40.690 42.059 -0.313 0.000 0.894 24 L HN 0.273 nan 8.230 nan 0.000 0.432 25 G N -1.870 106.560 108.800 -0.616 0.000 2.422 25 G HA2 -0.367 3.594 3.960 0.003 0.000 0.218 25 G HA3 -0.367 3.594 3.960 0.003 0.000 0.218 25 G C 1.552 176.397 174.900 -0.092 0.000 1.146 25 G CA 0.913 45.780 45.100 -0.389 0.000 0.769 25 G HN 0.512 nan 8.290 nan 0.000 0.547 26 Y N 1.588 121.775 120.300 -0.189 0.000 2.128 26 Y HA -0.142 4.410 4.550 0.003 0.000 0.284 26 Y C 2.716 178.576 175.900 -0.066 0.000 1.154 26 Y CA 2.049 60.088 58.100 -0.102 0.000 1.149 26 Y CB -0.102 38.298 38.460 -0.100 0.000 0.976 26 Y HN 0.091 nan 8.280 nan 0.000 0.505 27 K N 0.527 120.886 120.400 -0.068 0.000 2.211 27 K HA -0.123 4.198 4.320 0.003 0.000 0.203 27 K C 1.733 178.265 176.600 -0.113 0.000 1.050 27 K CA 1.585 57.806 56.287 -0.111 0.000 0.945 27 K CB -0.195 32.274 32.500 -0.053 0.000 0.732 27 K HN 0.470 nan 8.250 nan 0.000 0.451 28 E N -0.800 119.349 120.200 -0.085 0.000 2.511 28 E HA 0.036 4.388 4.350 0.003 0.000 0.196 28 E C 0.541 177.121 176.600 -0.034 0.000 1.066 28 E CA 0.440 56.820 56.400 -0.033 0.000 0.871 28 E CB 0.147 29.865 29.700 0.029 0.000 0.863 28 E HN 0.426 nan 8.360 nan 0.000 0.520 29 G N 0.806 109.544 108.800 -0.105 0.000 2.132 29 G HA2 -0.225 3.736 3.960 0.003 0.000 0.234 29 G HA3 -0.225 3.736 3.960 0.003 0.000 0.234 29 G C 0.350 175.227 174.900 -0.039 0.000 0.989 29 G CA -0.150 44.881 45.100 -0.114 0.000 0.676 29 G HN 0.490 nan 8.290 nan 0.000 0.522 30 G N -1.436 107.378 108.800 0.023 0.000 2.753 30 G HA2 0.697 4.659 3.960 0.003 0.000 0.285 30 G HA3 0.697 4.659 3.960 0.003 0.000 0.285 30 G C 0.127 174.971 174.900 -0.092 0.000 1.344 30 G CA -0.091 45.076 45.100 0.112 0.000 1.050 30 G HN 0.924 nan 8.290 nan 0.000 0.532 31 V N 2.087 121.888 119.914 -0.189 0.000 2.479 31 V HA 0.203 4.325 4.120 0.003 0.000 0.281 31 V C -1.588 174.292 176.094 -0.356 0.000 1.031 31 V CA -0.815 61.062 62.300 -0.705 0.000 1.038 31 V CB 1.185 32.807 31.823 -0.336 0.000 0.981 31 V HN 0.566 nan 8.190 nan 0.000 0.478 32 P HA 0.378 nan 4.420 nan 0.000 0.231 32 P C -0.621 176.594 177.300 -0.141 0.000 1.811 32 P CA 0.153 63.163 63.100 -0.150 0.000 1.051 32 P CB -0.042 31.585 31.700 -0.121 0.000 1.951 33 I N 1.107 121.625 120.570 -0.087 0.000 2.447 33 I HA 0.562 4.733 4.170 0.003 0.000 0.287 33 I C 0.553 176.693 176.117 0.038 0.000 1.023 33 I CA -0.593 60.687 61.300 -0.034 0.000 1.083 33 I CB 2.524 40.492 38.000 -0.054 0.000 1.245 33 I HN 0.114 nan 8.210 nan 0.000 0.434 34 G N 3.178 112.010 108.800 0.053 0.000 2.569 34 G HA2 0.865 4.826 3.960 0.003 0.000 0.300 34 G HA3 0.865 4.826 3.960 0.003 0.000 0.300 34 G C -0.991 173.975 174.900 0.110 0.000 1.269 34 G CA -0.894 44.261 45.100 0.092 0.000 0.959 34 G HN 0.811 nan 8.290 nan 0.000 0.478 35 G N -1.951 106.922 108.800 0.121 0.000 2.684 35 G HA2 0.724 4.685 3.960 0.003 0.000 0.290 35 G HA3 0.724 4.685 3.960 0.003 0.000 0.290 35 G C -0.919 174.063 174.900 0.136 0.000 1.425 35 G CA 0.092 45.276 45.100 0.140 0.000 0.822 35 G HN 1.860 nan 8.290 nan 0.000 0.482 36 C N -0.910 118.501 119.300 0.184 0.000 3.285 36 C HA 0.844 5.305 4.460 0.003 0.000 0.325 36 C C -1.522 173.608 174.990 0.233 0.000 1.304 36 C CA -1.046 58.069 59.018 0.160 0.000 1.319 36 C CB 0.776 28.575 27.740 0.098 0.000 1.640 36 C HN 1.029 nan 8.230 nan 0.000 0.477 37 L N 2.490 123.805 121.223 0.153 0.000 2.325 37 L HA 0.815 5.156 4.340 0.003 0.000 0.281 37 L C -0.747 176.183 176.870 0.099 0.000 1.004 37 L CA -0.650 54.272 54.840 0.137 0.000 0.823 37 L CB 1.096 43.198 42.059 0.071 0.000 1.236 37 L HN 0.793 nan 8.230 nan 0.000 0.415 38 I N 4.161 124.820 120.570 0.148 0.000 2.433 38 I HA 0.330 4.502 4.170 0.003 0.000 0.292 38 I C -0.235 175.871 176.117 -0.019 0.000 1.001 38 I CA -0.875 60.452 61.300 0.045 0.000 1.119 38 I CB 1.799 39.866 38.000 0.112 0.000 1.289 38 I HN 0.579 nan 8.210 nan 0.000 0.438 39 N N 5.350 123.975 118.700 -0.125 0.000 2.416 39 N HA 0.035 4.776 4.740 0.003 0.000 0.265 39 N C 0.650 176.080 175.510 -0.133 0.000 1.195 39 N CA 0.276 53.255 53.050 -0.120 0.000 0.943 39 N CB 0.456 38.854 38.487 -0.148 0.000 1.115 39 N HN 0.445 nan 8.380 nan 0.000 0.481 40 N N 3.552 122.259 118.700 0.011 0.000 2.364 40 N HA -0.116 4.625 4.740 0.003 0.000 0.183 40 N C 0.903 176.537 175.510 0.207 0.000 1.022 40 N CA 0.934 54.083 53.050 0.165 0.000 0.883 40 N CB 0.176 38.777 38.487 0.190 0.000 0.965 40 N HN 0.619 nan 8.380 nan 0.000 0.438 41 K N 0.341 120.790 120.400 0.083 0.000 2.097 41 K HA -0.103 4.219 4.320 0.003 0.000 0.205 41 K C 0.675 177.348 176.600 0.121 0.000 1.050 41 K CA 1.523 57.869 56.287 0.098 0.000 0.938 41 K CB 0.086 32.607 32.500 0.035 0.000 0.718 41 K HN 0.325 nan 8.250 nan 0.000 0.442 42 D N -2.571 117.816 120.400 -0.022 0.000 2.525 42 D HA 0.076 4.717 4.640 0.003 0.000 0.231 42 D C 0.942 176.928 176.300 -0.524 0.000 1.216 42 D CA 0.545 54.499 54.000 -0.077 0.000 0.813 42 D CB 0.501 41.252 40.800 -0.082 0.000 1.108 42 D HN 0.180 nan 8.370 nan 0.000 0.524 43 G N 0.470 108.582 108.800 -1.147 0.000 2.184 43 G HA2 -0.288 3.674 3.960 0.003 0.000 0.264 43 G HA3 -0.288 3.674 3.960 0.003 0.000 0.264 43 G C 0.321 174.665 174.900 -0.928 0.000 0.975 43 G CA 0.393 44.216 45.100 -2.128 0.000 0.642 43 G HN 0.562 nan 8.290 nan 0.000 0.536 44 S N -0.300 115.081 115.700 -0.532 0.000 2.533 44 S HA 0.414 4.885 4.470 0.003 0.000 0.282 44 S C 0.899 175.356 174.600 -0.239 0.000 1.304 44 S CA -0.074 57.942 58.200 -0.306 0.000 1.063 44 S CB 0.819 63.895 63.200 -0.207 0.000 0.881 44 S HN 0.815 nan 8.310 nan 0.000 0.493 45 V N 8.414 128.225 119.914 -0.173 0.000 2.387 45 V HA 0.096 4.218 4.120 0.003 0.000 0.260 45 V C 1.256 177.299 176.094 -0.085 0.000 1.054 45 V CA 0.139 62.375 62.300 -0.106 0.000 0.967 45 V CB 0.385 32.161 31.823 -0.078 0.000 1.036 45 V HN 0.882 nan 8.190 nan 0.000 0.481 46 L N 4.119 125.296 121.223 -0.078 0.000 2.240 46 L HA 0.318 4.659 4.340 0.003 0.000 0.211 46 L C 1.142 177.978 176.870 -0.056 0.000 1.106 46 L CA 1.071 55.861 54.840 -0.084 0.000 0.793 46 L CB -0.154 41.837 42.059 -0.113 0.000 0.927 46 L HN 0.820 nan 8.230 nan 0.000 0.446 47 G N -0.017 108.767 108.800 -0.027 0.000 2.387 47 G HA2 0.498 4.459 3.960 0.003 0.000 0.294 47 G HA3 0.498 4.459 3.960 0.003 0.000 0.294 47 G C -1.695 173.215 174.900 0.017 0.000 1.509 47 G CA -0.874 44.220 45.100 -0.010 0.000 0.806 47 G HN 0.103 nan 8.290 nan 0.000 0.546 48 R N -0.592 119.921 120.500 0.022 0.000 2.707 48 R HA 0.890 5.232 4.340 0.003 0.000 0.272 48 R C -0.270 176.054 176.300 0.041 0.000 1.011 48 R CA -0.670 55.456 56.100 0.044 0.000 0.893 48 R CB 1.979 32.304 30.300 0.042 0.000 1.233 48 R HN 1.791 nan 8.270 nan 0.000 0.464 49 G N 0.879 109.716 108.800 0.063 0.000 2.550 49 G HA2 0.505 4.467 3.960 0.003 0.000 0.293 49 G HA3 0.505 4.467 3.960 0.003 0.000 0.293 49 G C -1.723 173.230 174.900 0.087 0.000 1.402 49 G CA -0.726 44.381 45.100 0.013 0.000 0.784 49 G HN 0.906 nan 8.290 nan 0.000 0.482 50 H N -0.895 118.188 119.070 0.021 0.000 2.977 50 H HA 0.513 5.070 4.556 0.002 0.000 0.350 50 H C -0.830 174.512 175.328 0.024 0.000 1.238 50 H CA -0.951 55.105 56.048 0.014 0.000 1.124 50 H CB 1.330 31.089 29.762 -0.006 0.000 1.866 50 H HN 0.515 nan 8.280 nan 0.000 0.550 51 N N 0.893 119.678 118.700 0.143 0.000 2.412 51 N HA -0.059 4.683 4.740 0.003 0.000 0.258 51 N C 0.169 175.740 175.510 0.101 0.000 1.236 51 N CA 0.160 53.263 53.050 0.089 0.000 0.882 51 N CB 0.417 38.932 38.487 0.047 0.000 1.066 51 N HN 0.505 nan 8.380 nan 0.000 0.465 52 M N 3.429 123.058 119.600 0.048 0.000 2.589 52 M HA 0.087 4.568 4.480 0.003 0.000 0.344 52 M C 1.508 177.820 176.300 0.020 0.000 1.168 52 M CA -0.216 55.105 55.300 0.035 0.000 0.956 52 M CB -0.551 32.030 32.600 -0.033 0.000 1.370 52 M HN 0.616 nan 8.290 nan 0.000 0.518 53 R N 0.623 121.126 120.500 0.005 0.000 2.112 53 R HA -0.167 4.175 4.340 0.003 0.000 0.242 53 R C 1.431 177.546 176.300 -0.309 0.000 1.137 53 R CA 2.182 58.178 56.100 -0.173 0.000 0.944 53 R CB -0.119 30.021 30.300 -0.266 0.000 0.857 53 R HN 0.204 nan 8.270 nan 0.000 0.435 54 F N 0.360 120.348 119.950 0.063 0.000 2.234 54 F HA -0.033 4.496 4.527 0.002 0.000 0.296 54 F C 2.599 178.427 175.800 0.046 0.000 1.089 54 F CA 0.860 58.898 58.000 0.063 0.000 1.343 54 F CB -0.168 38.882 39.000 0.084 0.000 1.040 54 F HN 0.066 nan 8.300 nan 0.000 0.498 55 Q N 0.413 120.325 119.800 0.187 0.000 2.084 55 Q HA -0.140 4.201 4.340 0.003 0.000 0.202 55 Q C 1.431 177.467 176.000 0.060 0.000 0.978 55 Q CA 1.548 57.422 55.803 0.120 0.000 0.844 55 Q CB -0.156 28.650 28.738 0.113 0.000 0.898 55 Q HN 0.288 nan 8.270 nan 0.000 0.426 56 K N -1.653 118.762 120.400 0.025 0.000 2.402 56 K HA 0.258 4.580 4.320 0.003 0.000 0.204 56 K C 0.100 176.685 176.600 -0.024 0.000 1.056 56 K CA 0.375 56.661 56.287 -0.001 0.000 1.069 56 K CB 1.252 33.745 32.500 -0.011 0.000 0.888 56 K HN 0.247 nan 8.250 nan 0.000 0.546 57 G N 2.346 111.116 108.800 -0.050 0.000 2.273 57 G HA2 -0.260 3.702 3.960 0.003 0.000 0.280 57 G HA3 -0.260 3.702 3.960 0.003 0.000 0.280 57 G C -0.226 174.620 174.900 -0.090 0.000 1.047 57 G CA 0.703 45.753 45.100 -0.083 0.000 0.869 57 G HN 0.262 nan 8.290 nan 0.000 0.502 58 S N -0.638 115.001 115.700 -0.101 0.000 2.433 58 S HA 0.726 5.197 4.470 0.003 0.000 0.310 58 S C 1.264 175.811 174.600 -0.088 0.000 1.097 58 S CA 0.573 58.728 58.200 -0.075 0.000 1.103 58 S CB 1.308 64.479 63.200 -0.048 0.000 0.992 58 S HN 1.493 nan 8.310 nan 0.000 0.469 59 A N 3.464 126.235 122.820 -0.082 0.000 2.169 59 A HA 0.136 4.457 4.320 0.003 0.000 0.212 59 A C 1.806 179.323 177.584 -0.111 0.000 1.153 59 A CA 1.197 53.180 52.037 -0.090 0.000 0.756 59 A CB -0.450 18.501 19.000 -0.081 0.000 0.813 59 A HN 0.951 nan 8.150 nan 0.000 0.471 60 T N -3.915 110.583 114.554 -0.093 0.000 2.958 60 T HA 0.319 4.670 4.350 0.003 0.000 0.256 60 T C 0.559 175.213 174.700 -0.077 0.000 0.983 60 T CA -0.154 61.873 62.100 -0.121 0.000 0.924 60 T CB -0.369 68.447 68.868 -0.086 0.000 1.136 60 T HN 0.114 nan 8.240 nan 0.000 0.506 61 L N 3.079 124.292 121.223 -0.018 0.000 2.437 61 L HA 0.311 4.653 4.340 0.003 0.000 0.243 61 L C 0.590 177.534 176.870 0.124 0.000 1.346 61 L CA -0.436 54.421 54.840 0.028 0.000 1.233 61 L CB -0.799 41.259 42.059 -0.002 0.000 1.436 61 L HN 0.386 nan 8.230 nan 0.000 0.416 62 H N -0.021 119.044 119.070 -0.009 0.000 2.801 62 H HA -0.030 4.528 4.556 0.002 0.000 0.377 62 H C 1.285 176.626 175.328 0.022 0.000 1.304 62 H CA 0.005 56.059 56.048 0.009 0.000 1.451 62 H CB 1.183 30.953 29.762 0.014 0.000 1.474 62 H HN 0.542 nan 8.280 nan 0.000 0.620 63 G N 1.276 110.145 108.800 0.116 0.000 2.476 63 G HA2 -0.313 3.649 3.960 0.003 0.000 0.218 63 G HA3 -0.313 3.649 3.960 0.003 0.000 0.218 63 G C 1.295 176.256 174.900 0.101 0.000 1.164 63 G CA 1.182 46.337 45.100 0.092 0.000 0.768 63 G HN 0.609 nan 8.290 nan 0.000 0.560 64 E N 0.171 120.447 120.200 0.126 0.000 2.106 64 E HA -0.028 4.324 4.350 0.003 0.000 0.192 64 E C 2.552 179.214 176.600 0.102 0.000 0.984 64 E CA 0.521 56.991 56.400 0.116 0.000 0.806 64 E CB -0.103 29.672 29.700 0.125 0.000 0.750 64 E HN 0.349 nan 8.360 nan 0.000 0.458 65 I N 0.471 121.106 120.570 0.107 0.000 2.202 65 I HA -0.198 3.974 4.170 0.003 0.000 0.242 65 I C 2.357 178.507 176.117 0.056 0.000 1.091 65 I CA 1.170 62.516 61.300 0.077 0.000 1.368 65 I CB -1.324 36.708 38.000 0.053 0.000 1.058 65 I HN 0.096 nan 8.210 nan 0.000 0.410 66 S N 0.286 116.011 115.700 0.043 0.000 2.382 66 S HA -0.175 4.297 4.470 0.003 0.000 0.228 66 S C 2.105 176.709 174.600 0.007 0.000 1.027 66 S CA 2.149 60.349 58.200 0.001 0.000 0.991 66 S CB -0.234 62.939 63.200 -0.044 0.000 0.823 66 S HN 0.481 nan 8.310 nan 0.000 0.469 67 T N 2.871 117.445 114.554 0.033 0.000 2.652 67 T HA -0.056 4.295 4.350 0.003 0.000 0.267 67 T C 1.724 176.450 174.700 0.043 0.000 1.039 67 T CA 1.664 63.790 62.100 0.043 0.000 1.153 67 T CB -0.490 68.422 68.868 0.073 0.000 0.863 67 T HN 0.337 nan 8.240 nan 0.000 0.428 68 L N 0.556 121.814 121.223 0.059 0.000 2.083 68 L HA -0.110 4.231 4.340 0.003 0.000 0.209 68 L C 2.776 179.675 176.870 0.047 0.000 1.083 68 L CA 1.306 56.183 54.840 0.061 0.000 0.752 68 L CB -0.496 41.614 42.059 0.085 0.000 0.899 68 L HN 0.235 nan 8.230 nan 0.000 0.433 69 E N 0.648 120.873 120.200 0.042 0.000 2.110 69 E HA -0.209 4.142 4.350 0.003 0.000 0.193 69 E C 1.847 178.455 176.600 0.012 0.000 0.988 69 E CA 1.316 57.734 56.400 0.030 0.000 0.804 69 E CB -0.010 29.700 29.700 0.017 0.000 0.745 69 E HN 0.329 nan 8.360 nan 0.000 0.458 70 N N -0.749 117.953 118.700 0.003 0.000 2.459 70 N HA -0.083 4.658 4.740 0.003 0.000 0.181 70 N C 1.266 176.770 175.510 -0.011 0.000 1.046 70 N CA 0.852 53.898 53.050 -0.007 0.000 0.904 70 N CB -0.383 38.096 38.487 -0.013 0.000 0.964 70 N HN 0.265 nan 8.380 nan 0.000 0.444 71 C N -0.041 119.253 119.300 -0.010 0.000 2.448 71 C HA 0.271 4.732 4.460 0.003 0.000 0.280 71 C C 1.503 176.468 174.990 -0.041 0.000 1.398 71 C CA 0.460 59.457 59.018 -0.035 0.000 1.774 71 C CB -1.490 26.221 27.740 -0.050 0.000 1.888 71 C HN 0.607 nan 8.230 nan 0.000 0.519 72 G N 0.101 108.893 108.800 -0.015 0.000 2.760 72 G HA2 -0.177 3.785 3.960 0.003 0.000 0.246 72 G HA3 -0.177 3.785 3.960 0.003 0.000 0.246 72 G C -0.572 174.331 174.900 0.006 0.000 1.359 72 G CA -0.858 44.239 45.100 -0.006 0.000 0.861 72 G HN 0.536 nan 8.290 nan 0.000 0.541 73 R N -0.816 119.696 120.500 0.020 0.000 2.522 73 R HA 0.468 4.810 4.340 0.003 0.000 0.284 73 R C 0.272 176.574 176.300 0.004 0.000 1.032 73 R CA 0.287 56.414 56.100 0.045 0.000 1.049 73 R CB 0.155 30.483 30.300 0.047 0.000 0.956 73 R HN 0.452 nan 8.270 nan 0.000 0.422 74 L N 1.498 122.733 121.223 0.021 0.000 2.409 74 L HA 0.296 4.638 4.340 0.003 0.000 0.262 74 L C -0.010 176.874 176.870 0.023 0.000 0.992 74 L CA -1.138 53.650 54.840 -0.087 0.000 0.817 74 L CB 2.181 43.991 42.059 -0.414 0.000 1.350 74 L HN 0.456 nan 8.230 nan 0.000 0.411 75 E N 1.001 121.191 120.200 -0.015 0.000 2.452 75 E HA -0.023 4.328 4.350 0.003 0.000 0.261 75 E C 0.889 177.554 176.600 0.108 0.000 0.987 75 E CA 0.646 57.072 56.400 0.043 0.000 0.926 75 E CB 1.441 31.146 29.700 0.008 0.000 0.934 75 E HN 0.815 nan 8.360 nan 0.000 0.452 76 G N 4.092 113.013 108.800 0.203 0.000 2.469 76 G HA2 -0.305 3.657 3.960 0.003 0.000 0.220 76 G HA3 -0.305 3.657 3.960 0.003 0.000 0.220 76 G C 1.376 176.433 174.900 0.261 0.000 1.136 76 G CA 0.680 45.975 45.100 0.326 0.000 0.759 76 G HN 0.449 nan 8.290 nan 0.000 0.562 77 K N -0.144 120.332 120.400 0.127 0.000 2.209 77 K HA 0.005 4.326 4.320 0.003 0.000 0.204 77 K C 2.552 179.180 176.600 0.047 0.000 1.048 77 K CA 0.682 57.019 56.287 0.083 0.000 0.940 77 K CB -0.131 32.395 32.500 0.044 0.000 0.729 77 K HN 0.246 nan 8.250 nan 0.000 0.451 78 V N 0.561 120.458 119.914 -0.028 0.000 2.287 78 V HA -0.278 3.843 4.120 0.003 0.000 0.248 78 V C 1.754 177.777 176.094 -0.117 0.000 1.053 78 V CA 1.766 63.982 62.300 -0.139 0.000 1.027 78 V CB -0.623 31.020 31.823 -0.299 0.000 0.646 78 V HN 0.264 nan 8.190 nan 0.000 0.447 79 Y N 0.401 120.690 120.300 -0.017 0.000 2.333 79 Y HA -0.113 4.438 4.550 0.003 0.000 0.290 79 Y C 2.357 178.273 175.900 0.026 0.000 1.144 79 Y CA 0.873 58.966 58.100 -0.011 0.000 1.228 79 Y CB -0.328 38.134 38.460 0.004 0.000 0.985 79 Y HN 0.157 nan 8.280 nan 0.000 0.542 80 K N -0.316 120.190 120.400 0.177 0.000 2.442 80 K HA -0.105 4.216 4.320 0.003 0.000 0.198 80 K C 0.079 176.723 176.600 0.073 0.000 1.042 80 K CA 0.890 57.245 56.287 0.113 0.000 0.958 80 K CB -0.032 32.518 32.500 0.084 0.000 0.766 80 K HN 0.223 nan 8.250 nan 0.000 0.474 81 D N 1.196 121.632 120.400 0.060 0.000 2.938 81 D HA 0.044 4.685 4.640 0.003 0.000 0.369 81 D C -0.795 175.533 176.300 0.047 0.000 1.301 81 D CA -0.115 53.915 54.000 0.050 0.000 0.805 81 D CB 0.371 41.196 40.800 0.041 0.000 1.161 81 D HN 0.096 nan 8.370 nan 0.000 0.474 82 T N -2.968 111.623 114.554 0.061 0.000 2.926 82 T HA 0.743 5.095 4.350 0.003 0.000 0.289 82 T C 0.023 174.759 174.700 0.060 0.000 1.054 82 T CA -0.594 61.540 62.100 0.057 0.000 1.015 82 T CB 2.069 70.967 68.868 0.050 0.000 1.167 82 T HN -0.130 nan 8.240 nan 0.000 0.526 83 T N 1.786 116.366 114.554 0.043 0.000 2.824 83 T HA 0.538 4.890 4.350 0.003 0.000 0.282 83 T C -0.757 173.853 174.700 -0.151 0.000 0.993 83 T CA -0.621 61.420 62.100 -0.098 0.000 0.967 83 T CB 1.125 69.875 68.868 -0.197 0.000 0.960 83 T HN 0.697 nan 8.240 nan 0.000 0.441 84 L N 4.228 125.345 121.223 -0.178 0.000 2.264 84 L HA 0.533 4.874 4.340 0.003 0.000 0.289 84 L C -1.308 175.398 176.870 -0.272 0.000 1.044 84 L CA -0.667 54.114 54.840 -0.100 0.000 0.807 84 L CB 0.275 42.339 42.059 0.007 0.000 1.192 84 L HN 0.628 nan 8.230 nan 0.000 0.425 85 Y N 3.177 123.524 120.300 0.079 0.000 2.320 85 Y HA 0.492 5.044 4.550 0.002 0.000 0.334 85 Y C 0.518 176.467 175.900 0.080 0.000 1.055 85 Y CA -0.342 57.806 58.100 0.080 0.000 1.143 85 Y CB 1.880 40.388 38.460 0.079 0.000 1.193 85 Y HN 0.470 nan 8.280 nan 0.000 0.477 86 T N 0.604 115.271 114.554 0.188 0.000 2.921 86 T HA 0.201 4.553 4.350 0.003 0.000 0.297 86 T C 0.816 175.604 174.700 0.147 0.000 1.013 86 T CA -0.267 61.923 62.100 0.152 0.000 0.990 86 T CB 0.894 69.835 68.868 0.121 0.000 1.023 86 T HN 0.786 nan 8.240 nan 0.000 0.447 87 T N 2.839 117.472 114.554 0.132 0.000 2.995 87 T HA 0.149 4.501 4.350 0.003 0.000 0.269 87 T C 0.573 175.333 174.700 0.101 0.000 1.091 87 T CA 0.432 62.605 62.100 0.121 0.000 1.128 87 T CB -0.122 68.815 68.868 0.116 0.000 0.891 87 T HN 0.330 nan 8.240 nan 0.000 0.492 88 L N 0.918 122.206 121.223 0.108 0.000 2.381 88 L HA 0.643 4.985 4.340 0.003 0.000 0.268 88 L C -0.053 176.934 176.870 0.196 0.000 0.997 88 L CA -0.773 54.151 54.840 0.140 0.000 0.818 88 L CB 2.194 44.323 42.059 0.118 0.000 1.310 88 L HN 0.068 nan 8.230 nan 0.000 0.416 89 S N 5.058 120.899 115.700 0.236 0.000 2.552 89 S HA 0.244 4.716 4.470 0.003 0.000 0.289 89 S C -2.313 172.487 174.600 0.333 0.000 1.304 89 S CA -0.693 57.641 58.200 0.224 0.000 1.063 89 S CB 0.157 63.450 63.200 0.156 0.000 0.848 89 S HN 0.479 nan 8.310 nan 0.000 0.499 90 P HA 0.202 nan 4.420 nan 0.000 0.275 90 P C 0.407 177.935 177.300 0.380 0.000 1.227 90 P CA -0.679 62.586 63.100 0.275 0.000 0.781 90 P CB 0.016 31.813 31.700 0.163 0.000 0.906 91 C N 2.057 121.636 119.300 0.465 0.000 2.713 91 C HA 0.189 4.650 4.460 0.003 0.000 0.330 91 C C 1.814 176.954 174.990 0.250 0.000 1.416 91 C CA -0.176 59.126 59.018 0.473 0.000 2.351 91 C CB -0.692 27.297 27.740 0.414 0.000 2.388 91 C HN 0.555 nan 8.230 nan 0.000 0.729 92 D N -0.359 120.152 120.400 0.186 0.000 2.178 92 D HA -0.153 4.488 4.640 0.003 0.000 0.202 92 D C 1.922 178.265 176.300 0.073 0.000 0.974 92 D CA 1.739 55.798 54.000 0.098 0.000 0.841 92 D CB -0.253 40.572 40.800 0.041 0.000 0.953 92 D HN 0.764 nan 8.370 nan 0.000 0.478 93 M N 0.272 119.906 119.600 0.057 0.000 2.099 93 M HA -0.159 4.322 4.480 0.003 0.000 0.262 93 M C 2.163 178.484 176.300 0.035 0.000 1.067 93 M CA 1.500 56.805 55.300 0.007 0.000 1.124 93 M CB -0.005 32.547 32.600 -0.079 0.000 1.353 93 M HN 0.011 nan 8.290 nan 0.000 0.410 94 C N 0.230 119.584 119.300 0.090 0.000 2.457 94 C HA -0.071 4.391 4.460 0.003 0.000 0.278 94 C C 2.612 177.646 174.990 0.074 0.000 1.309 94 C CA 1.348 60.428 59.018 0.102 0.000 1.735 94 C CB -1.284 26.559 27.740 0.172 0.000 1.992 94 C HN 0.624 nan 8.230 nan 0.000 0.493 95 T N 0.870 115.474 114.554 0.084 0.000 2.665 95 T HA -0.125 4.226 4.350 0.003 0.000 0.268 95 T C 2.004 176.715 174.700 0.017 0.000 1.035 95 T CA 2.048 64.177 62.100 0.048 0.000 1.151 95 T CB -0.677 68.254 68.868 0.104 0.000 0.862 95 T HN 0.695 nan 8.240 nan 0.000 0.438 96 G N 0.867 109.695 108.800 0.047 0.000 2.422 96 G HA2 -0.051 3.911 3.960 0.003 0.000 0.218 96 G HA3 -0.051 3.911 3.960 0.003 0.000 0.218 96 G C 1.817 176.703 174.900 -0.022 0.000 1.146 96 G CA 0.963 46.079 45.100 0.028 0.000 0.769 96 G HN 0.596 nan 8.290 nan 0.000 0.547 97 A N 0.835 123.650 122.820 -0.008 0.000 1.902 97 A HA 0.023 4.345 4.320 0.003 0.000 0.217 97 A C 2.395 179.995 177.584 0.026 0.000 1.181 97 A CA 1.334 53.372 52.037 0.001 0.000 0.623 97 A CB -0.370 18.667 19.000 0.063 0.000 0.818 97 A HN 0.377 nan 8.150 nan 0.000 0.443 98 I N -0.325 120.248 120.570 0.005 0.000 2.163 98 I HA -0.279 3.892 4.170 0.003 0.000 0.243 98 I C 2.319 178.403 176.117 -0.055 0.000 1.085 98 I CA 1.421 62.707 61.300 -0.023 0.000 1.347 98 I CB -0.328 37.608 38.000 -0.108 0.000 1.044 98 I HN 0.318 nan 8.210 nan 0.000 0.408 99 I N -0.237 120.250 120.570 -0.138 0.000 2.179 99 I HA -0.319 3.853 4.170 0.003 0.000 0.242 99 I C 2.654 178.775 176.117 0.006 0.000 1.088 99 I CA 1.196 62.461 61.300 -0.058 0.000 1.357 99 I CB -0.379 37.567 38.000 -0.091 0.000 1.051 99 I HN 0.328 nan 8.210 nan 0.000 0.409 100 M N 0.277 119.827 119.600 -0.085 0.000 2.080 100 M HA -0.266 4.216 4.480 0.003 0.000 0.260 100 M C 2.115 178.278 176.300 -0.229 0.000 1.068 100 M CA 2.239 57.422 55.300 -0.195 0.000 1.109 100 M CB -0.546 31.851 32.600 -0.338 0.000 1.342 100 M HN 0.184 nan 8.290 nan 0.000 0.405 101 Y N 0.200 120.404 120.300 -0.160 0.000 2.546 101 Y HA 0.224 4.775 4.550 0.002 0.000 0.287 101 Y C 1.598 177.445 175.900 -0.088 0.000 1.158 101 Y CA 0.611 58.536 58.100 -0.291 0.000 1.307 101 Y CB -0.616 37.433 38.460 -0.685 0.000 1.036 101 Y HN 0.554 nan 8.280 nan 0.000 0.532 102 G N 1.032 109.928 108.800 0.159 0.000 2.198 102 G HA2 -0.319 3.643 3.960 0.003 0.000 0.260 102 G HA3 -0.319 3.643 3.960 0.003 0.000 0.260 102 G C 0.090 175.118 174.900 0.213 0.000 1.025 102 G CA 0.071 45.280 45.100 0.181 0.000 0.769 102 G HN 0.343 nan 8.290 nan 0.000 0.507 103 I N 1.518 122.248 120.570 0.267 0.000 2.578 103 I HA 0.094 4.265 4.170 0.003 0.000 0.286 103 I C -0.080 176.195 176.117 0.262 0.000 1.126 103 I CA -1.577 59.860 61.300 0.228 0.000 1.380 103 I CB 1.035 39.146 38.000 0.184 0.000 1.408 103 I HN 0.008 nan 8.210 nan 0.000 0.532 104 P HA -0.049 nan 4.420 nan 0.000 0.225 104 P C 0.075 177.448 177.300 0.122 0.000 1.156 104 P CA 1.018 64.161 63.100 0.071 0.000 0.787 104 P CB 0.386 32.091 31.700 0.009 0.000 0.802 105 R N -0.851 119.705 120.500 0.094 0.000 2.621 105 R HA 0.532 4.873 4.340 0.003 0.000 0.292 105 R C -1.133 175.152 176.300 -0.025 0.000 0.969 105 R CA -0.578 55.542 56.100 0.033 0.000 0.887 105 R CB 1.912 32.207 30.300 -0.009 0.000 1.180 105 R HN -0.013 nan 8.270 nan 0.000 0.450 106 C N 3.767 123.049 119.300 -0.031 0.000 2.322 106 C HA 0.536 4.997 4.460 0.003 0.000 0.324 106 C C -0.491 174.452 174.990 -0.079 0.000 1.249 106 C CA -0.376 58.598 59.018 -0.073 0.000 1.453 106 C CB 0.587 28.310 27.740 -0.027 0.000 2.145 106 C HN 0.615 nan 8.230 nan 0.000 0.466 107 V N 7.259 127.077 119.914 -0.161 0.000 2.347 107 V HA 0.457 4.579 4.120 0.003 0.000 0.280 107 V C -0.034 176.089 176.094 0.049 0.000 1.021 107 V CA -0.291 61.974 62.300 -0.058 0.000 0.847 107 V CB 1.469 33.243 31.823 -0.082 0.000 0.990 107 V HN 0.708 nan 8.190 nan 0.000 0.444 108 V N 4.506 124.464 119.914 0.074 0.000 2.417 108 V HA 0.445 4.566 4.120 0.003 0.000 0.291 108 V C 1.333 177.487 176.094 0.099 0.000 1.024 108 V CA 0.344 62.698 62.300 0.091 0.000 0.861 108 V CB 1.366 33.235 31.823 0.077 0.000 0.985 108 V HN 0.908 nan 8.190 nan 0.000 0.436 109 G N 4.495 113.360 108.800 0.109 0.000 2.459 109 G HA2 -0.036 3.926 3.960 0.003 0.000 0.217 109 G HA3 -0.036 3.926 3.960 0.003 0.000 0.217 109 G C 0.325 175.263 174.900 0.062 0.000 1.183 109 G CA 1.363 46.515 45.100 0.088 0.000 0.776 109 G HN 0.854 nan 8.290 nan 0.000 0.552 110 E N -1.578 118.663 120.200 0.069 0.000 2.407 110 E HA 0.425 4.776 4.350 0.003 0.000 0.279 110 E C -0.937 175.711 176.600 0.081 0.000 1.012 110 E CA -0.909 55.525 56.400 0.057 0.000 0.800 110 E CB 0.739 30.460 29.700 0.035 0.000 1.276 110 E HN 0.118 nan 8.360 nan 0.000 0.452 111 N N 0.826 119.567 118.700 0.067 0.000 2.377 111 N HA 0.129 4.870 4.740 0.003 0.000 0.259 111 N C -0.293 175.253 175.510 0.060 0.000 1.332 111 N CA -0.216 52.878 53.050 0.074 0.000 0.877 111 N CB 0.532 39.045 38.487 0.044 0.000 1.299 111 N HN 0.258 nan 8.380 nan 0.000 0.501 112 V N 0.618 120.567 119.914 0.059 0.000 2.500 112 V HA 0.028 4.150 4.120 0.003 0.000 0.243 112 V C 1.494 177.633 176.094 0.074 0.000 1.039 112 V CA 1.355 63.685 62.300 0.050 0.000 1.053 112 V CB -0.608 31.232 31.823 0.029 0.000 0.695 112 V HN 0.340 nan 8.190 nan 0.000 0.463 113 N N -1.107 117.642 118.700 0.081 0.000 2.457 113 N HA 0.075 4.816 4.740 0.003 0.000 0.180 113 N C -0.192 175.487 175.510 0.283 0.000 1.050 113 N CA 0.566 53.671 53.050 0.091 0.000 0.906 113 N CB 0.378 38.837 38.487 -0.047 0.000 0.968 113 N HN 0.451 nan 8.380 nan 0.000 0.445 114 F N 0.249 120.275 119.950 0.127 0.000 2.669 114 F HA 0.386 4.915 4.527 0.003 0.000 0.315 114 F C -1.827 174.070 175.800 0.162 0.000 1.109 114 F CA -1.016 57.124 58.000 0.234 0.000 1.028 114 F CB 1.259 40.496 39.000 0.395 0.000 1.287 114 F HN -0.398 nan 8.300 nan 0.000 0.452 115 K N 3.941 123.925 120.400 -0.693 0.000 2.550 115 K HA 0.634 4.955 4.320 0.003 0.000 0.252 115 K C -1.427 174.690 176.600 -0.805 0.000 0.943 115 K CA -0.476 55.459 56.287 -0.587 0.000 0.806 115 K CB 1.930 34.307 32.500 -0.204 0.000 1.289 115 K HN 0.793 nan 8.250 nan 0.000 0.435 116 S N 2.163 117.507 115.700 -0.593 0.000 2.767 116 S HA 0.358 4.829 4.470 0.003 0.000 0.300 116 S C 0.692 175.217 174.600 -0.126 0.000 1.123 116 S CA -0.707 57.306 58.200 -0.312 0.000 0.992 116 S CB 1.435 64.587 63.200 -0.080 0.000 1.138 116 S HN 0.689 nan 8.310 nan 0.000 0.550 117 K N 0.060 120.419 120.400 -0.067 0.000 2.360 117 K HA 0.006 4.327 4.320 0.003 0.000 0.201 117 K C 2.019 178.636 176.600 0.029 0.000 1.046 117 K CA 0.936 57.206 56.287 -0.028 0.000 0.945 117 K CB -0.791 31.679 32.500 -0.049 0.000 0.750 117 K HN 0.779 nan 8.250 nan 0.000 0.464 118 G N 1.492 110.321 108.800 0.048 0.000 2.450 118 G HA2 -0.299 3.662 3.960 0.003 0.000 0.220 118 G HA3 -0.299 3.662 3.960 0.003 0.000 0.220 118 G C 1.291 176.255 174.900 0.106 0.000 1.130 118 G CA 0.613 45.785 45.100 0.121 0.000 0.760 118 G HN 0.379 nan 8.290 nan 0.000 0.557 119 E N 0.053 120.287 120.200 0.056 0.000 2.085 119 E HA -0.209 4.142 4.350 0.003 0.000 0.194 119 E C 2.355 178.986 176.600 0.053 0.000 0.994 119 E CA 1.426 57.853 56.400 0.044 0.000 0.801 119 E CB -0.021 29.691 29.700 0.020 0.000 0.743 119 E HN 0.323 nan 8.360 nan 0.000 0.453 120 K N -0.370 120.068 120.400 0.063 0.000 2.167 120 K HA -0.139 4.183 4.320 0.003 0.000 0.203 120 K C 1.894 178.569 176.600 0.125 0.000 1.052 120 K CA 0.873 57.205 56.287 0.074 0.000 0.956 120 K CB -0.559 31.976 32.500 0.059 0.000 0.735 120 K HN 0.153 nan 8.250 nan 0.000 0.451 121 Y N 1.072 121.373 120.300 0.000 0.000 2.224 121 Y HA -0.130 4.421 4.550 0.002 0.000 0.289 121 Y C 1.474 177.383 175.900 0.014 0.000 1.146 121 Y CA 1.450 59.553 58.100 0.005 0.000 1.182 121 Y CB -0.251 38.206 38.460 -0.005 0.000 0.983 121 Y HN 0.011 nan 8.280 nan 0.000 0.524 122 L N -0.325 120.884 121.223 -0.023 0.000 2.043 122 L HA -0.331 4.010 4.340 0.003 0.000 0.212 122 L C 2.465 179.340 176.870 0.007 0.000 1.075 122 L CA 1.954 56.726 54.840 -0.114 0.000 0.752 122 L CB -0.580 41.424 42.059 -0.091 0.000 0.891 122 L HN 0.280 nan 8.230 nan 0.000 0.432 123 Q N -1.024 118.791 119.800 0.025 0.000 2.079 123 Q HA -0.160 4.182 4.340 0.003 0.000 0.200 123 Q C 2.170 178.177 176.000 0.013 0.000 0.974 123 Q CA 1.931 57.755 55.803 0.035 0.000 0.840 123 Q CB -0.265 28.494 28.738 0.036 0.000 0.898 123 Q HN 0.455 nan 8.270 nan 0.000 0.430 124 T N 0.840 115.394 114.554 0.001 0.000 2.759 124 T HA -0.112 4.239 4.350 0.003 0.000 0.269 124 T C 1.495 176.155 174.700 -0.067 0.000 1.042 124 T CA 1.013 63.108 62.100 -0.009 0.000 1.140 124 T CB -0.036 68.864 68.868 0.055 0.000 0.864 124 T HN 0.121 nan 8.240 nan 0.000 0.455 125 R N 0.452 120.867 120.500 -0.141 0.000 2.320 125 R HA 0.246 4.587 4.340 0.003 0.000 0.211 125 R C 1.689 177.976 176.300 -0.021 0.000 0.931 125 R CA 0.563 56.594 56.100 -0.115 0.000 1.071 125 R CB -0.292 29.865 30.300 -0.237 0.000 1.025 125 R HN 0.578 nan 8.270 nan 0.000 0.495 126 G N 0.651 109.439 108.800 -0.020 0.000 2.159 126 G HA2 -0.210 3.751 3.960 0.003 0.000 0.227 126 G HA3 -0.210 3.751 3.960 0.003 0.000 0.227 126 G C 0.048 174.861 174.900 -0.145 0.000 0.986 126 G CA -0.284 44.762 45.100 -0.091 0.000 0.651 126 G HN 0.422 nan 8.290 nan 0.000 0.523 127 H N 0.466 119.504 119.070 -0.054 0.000 2.505 127 H HA 0.426 4.984 4.556 0.002 0.000 0.355 127 H C 0.103 175.418 175.328 -0.023 0.000 1.179 127 H CA 0.047 56.074 56.048 -0.035 0.000 1.343 127 H CB 1.370 31.108 29.762 -0.040 0.000 1.501 127 H HN 0.409 nan 8.280 nan 0.000 0.569 128 E N 1.656 121.914 120.200 0.096 0.000 2.200 128 E HA 0.297 4.648 4.350 0.003 0.000 0.283 128 E C -1.230 175.405 176.600 0.058 0.000 1.015 128 E CA -0.622 55.812 56.400 0.058 0.000 0.819 128 E CB 0.838 30.558 29.700 0.033 0.000 1.081 128 E HN 0.199 nan 8.360 nan 0.000 0.397 129 V N 5.180 125.120 119.914 0.044 0.000 2.448 129 V HA 0.306 4.428 4.120 0.003 0.000 0.295 129 V C -0.402 175.708 176.094 0.028 0.000 1.025 129 V CA -0.802 61.518 62.300 0.032 0.000 0.859 129 V CB 1.695 33.538 31.823 0.033 0.000 0.988 129 V HN 0.488 nan 8.190 nan 0.000 0.431 130 V N 5.532 125.461 119.914 0.026 0.000 2.448 130 V HA 0.475 4.596 4.120 0.003 0.000 0.295 130 V C -0.265 175.854 176.094 0.041 0.000 1.025 130 V CA -0.622 61.698 62.300 0.033 0.000 0.859 130 V CB 1.978 33.825 31.823 0.039 0.000 0.988 130 V HN 0.595 nan 8.190 nan 0.000 0.431 131 V N 5.788 125.725 119.914 0.040 0.000 2.334 131 V HA 0.235 4.357 4.120 0.003 0.000 0.281 131 V C 0.770 176.889 176.094 0.041 0.000 1.016 131 V CA -0.144 62.182 62.300 0.044 0.000 0.832 131 V CB 1.541 33.386 31.823 0.037 0.000 0.999 131 V HN 0.705 nan 8.190 nan 0.000 0.439 132 V N 2.428 122.372 119.914 0.050 0.000 2.788 132 V HA -0.012 4.109 4.120 0.003 0.000 0.251 132 V C 1.216 177.324 176.094 0.024 0.000 1.068 132 V CA 1.235 63.560 62.300 0.042 0.000 1.090 132 V CB -0.647 31.210 31.823 0.058 0.000 0.710 132 V HN 1.146 nan 8.190 nan 0.000 0.467 133 D N 1.204 121.619 120.400 0.024 0.000 2.746 133 D HA -0.180 4.462 4.640 0.003 0.000 0.241 133 D C -0.133 176.164 176.300 -0.006 0.000 1.140 133 D CA 0.540 54.547 54.000 0.011 0.000 0.707 133 D CB -1.061 39.744 40.800 0.008 0.000 1.034 133 D HN 0.521 nan 8.370 nan 0.000 0.423 134 D N 0.858 121.253 120.400 -0.008 0.000 2.336 134 D HA 0.018 4.659 4.640 0.003 0.000 0.249 134 D C 1.194 177.454 176.300 -0.066 0.000 1.213 134 D CA -0.130 53.844 54.000 -0.043 0.000 0.870 134 D CB 0.803 41.580 40.800 -0.039 0.000 1.076 134 D HN 0.215 nan 8.370 nan 0.000 0.483 135 E N 3.572 123.722 120.200 -0.083 0.000 2.268 135 E HA -0.119 4.232 4.350 0.003 0.000 0.195 135 E C 1.758 178.284 176.600 -0.123 0.000 0.995 135 E CA 0.534 56.885 56.400 -0.083 0.000 0.836 135 E CB 0.207 29.864 29.700 -0.073 0.000 0.763 135 E HN 0.575 nan 8.360 nan 0.000 0.491 136 R N 0.090 120.458 120.500 -0.219 0.000 2.073 136 R HA -0.079 4.262 4.340 0.003 0.000 0.234 136 R C 2.591 178.788 176.300 -0.171 0.000 1.134 136 R CA 1.594 57.477 56.100 -0.361 0.000 0.952 136 R CB -0.585 29.174 30.300 -0.903 0.000 0.850 136 R HN 0.157 nan 8.270 nan 0.000 0.433 137 C N 0.828 120.062 119.300 -0.110 0.000 2.446 137 C HA -0.056 4.406 4.460 0.003 0.000 0.277 137 C C 2.574 177.567 174.990 0.004 0.000 1.275 137 C CA 0.439 59.494 59.018 0.061 0.000 1.727 137 C CB -0.593 27.186 27.740 0.065 0.000 2.010 137 C HN 0.482 nan 8.230 nan 0.000 0.486 138 K N 1.016 121.399 120.400 -0.028 0.000 2.057 138 K HA -0.166 4.156 4.320 0.003 0.000 0.207 138 K C 2.019 178.585 176.600 -0.056 0.000 1.049 138 K CA 1.397 57.661 56.287 -0.037 0.000 0.931 138 K CB -0.091 32.390 32.500 -0.031 0.000 0.714 138 K HN 0.452 nan 8.250 nan 0.000 0.440 139 K N 0.466 120.831 120.400 -0.058 0.000 2.057 139 K HA -0.083 4.239 4.320 0.003 0.000 0.206 139 K C 2.115 178.654 176.600 -0.101 0.000 1.050 139 K CA 1.231 57.477 56.287 -0.068 0.000 0.935 139 K CB -0.081 32.383 32.500 -0.061 0.000 0.715 139 K HN 0.203 nan 8.250 nan 0.000 0.439 140 I N 0.374 120.883 120.570 -0.101 0.000 2.353 140 I HA -0.241 3.930 4.170 0.003 0.000 0.248 140 I C 2.222 178.198 176.117 -0.235 0.000 1.119 140 I CA 0.821 61.980 61.300 -0.235 0.000 1.417 140 I CB 0.162 38.038 38.000 -0.205 0.000 1.078 140 I HN 0.163 nan 8.210 nan 0.000 0.421 141 M N 1.026 120.531 119.600 -0.158 0.000 2.132 141 M HA -0.227 4.254 4.480 0.003 0.000 0.263 141 M C 2.166 178.364 176.300 -0.169 0.000 1.065 141 M CA 1.809 56.997 55.300 -0.186 0.000 1.122 141 M CB -0.548 31.931 32.600 -0.202 0.000 1.365 141 M HN 0.048 nan 8.290 nan 0.000 0.411 142 K N -0.584 119.734 120.400 -0.135 0.000 2.097 142 K HA -0.215 4.106 4.320 0.003 0.000 0.206 142 K C 1.875 178.422 176.600 -0.088 0.000 1.049 142 K CA 1.678 57.898 56.287 -0.111 0.000 0.933 142 K CB -0.192 32.262 32.500 -0.076 0.000 0.717 142 K HN 0.529 nan 8.250 nan 0.000 0.442 143 Q N -0.392 119.357 119.800 -0.085 0.000 2.061 143 Q HA -0.201 4.141 4.340 0.003 0.000 0.204 143 Q C 2.028 178.030 176.000 0.003 0.000 0.984 143 Q CA 1.935 57.706 55.803 -0.053 0.000 0.846 143 Q CB -0.244 28.434 28.738 -0.101 0.000 0.902 143 Q HN 0.353 nan 8.270 nan 0.000 0.421 144 F N 1.079 120.966 119.950 -0.105 0.000 2.113 144 F HA -0.162 4.366 4.527 0.002 0.000 0.297 144 F C 1.946 177.678 175.800 -0.113 0.000 1.103 144 F CA 1.185 59.167 58.000 -0.030 0.000 1.248 144 F CB -0.056 38.924 39.000 -0.032 0.000 0.999 144 F HN -0.054 nan 8.300 nan 0.000 0.475 145 I N 0.172 120.696 120.570 -0.078 0.000 2.361 145 I HA -0.290 3.881 4.170 0.003 0.000 0.251 145 I C 1.811 177.818 176.117 -0.182 0.000 1.133 145 I CA 1.342 62.525 61.300 -0.196 0.000 1.413 145 I CB -0.565 37.254 38.000 -0.301 0.000 1.073 145 I HN 0.117 nan 8.210 nan 0.000 0.424 146 D N 0.677 120.995 120.400 -0.138 0.000 2.144 146 D HA -0.184 4.458 4.640 0.003 0.000 0.200 146 D C 2.085 178.304 176.300 -0.136 0.000 0.978 146 D CA 1.364 55.301 54.000 -0.104 0.000 0.833 146 D CB -0.096 40.663 40.800 -0.069 0.000 0.961 146 D HN 0.589 nan 8.370 nan 0.000 0.470 147 E N 0.039 120.124 120.200 -0.193 0.000 2.276 147 E HA 0.001 4.352 4.350 0.003 0.000 0.193 147 E C 0.686 177.103 176.600 -0.304 0.000 0.983 147 E CA 0.247 56.522 56.400 -0.209 0.000 0.861 147 E CB 0.219 29.811 29.700 -0.180 0.000 0.817 147 E HN 0.045 nan 8.360 nan 0.000 0.485 148 R N 1.279 121.492 120.500 -0.478 0.000 2.782 148 R HA 0.222 4.564 4.340 0.003 0.000 0.293 148 R C -2.047 174.018 176.300 -0.391 0.000 1.333 148 R CA -1.346 54.441 56.100 -0.522 0.000 1.479 148 R CB 1.236 30.974 30.300 -0.937 0.000 1.306 148 R HN 0.123 nan 8.270 nan 0.000 0.654 149 P HA -0.194 nan 4.420 nan 0.000 0.217 149 P C 0.840 177.783 177.300 -0.595 0.000 1.150 149 P CA 1.192 64.027 63.100 -0.442 0.000 0.832 149 P CB 0.428 31.902 31.700 -0.378 0.000 0.787 150 Q N -0.160 119.488 119.800 -0.254 0.000 2.172 150 Q HA -0.103 4.239 4.340 0.003 0.000 0.200 150 Q C 1.748 177.798 176.000 0.084 0.000 0.964 150 Q CA 1.142 56.930 55.803 -0.025 0.000 0.855 150 Q CB -0.716 28.073 28.738 0.086 0.000 0.918 150 Q HN 0.332 nan 8.270 nan 0.000 0.444 151 D N -0.087 120.375 120.400 0.103 0.000 2.144 151 D HA -0.162 4.480 4.640 0.003 0.000 0.200 151 D C 1.471 178.054 176.300 0.472 0.000 0.978 151 D CA 0.563 54.775 54.000 0.354 0.000 0.833 151 D CB -0.392 40.582 40.800 0.290 0.000 0.961 151 D HN 0.406 nan 8.370 nan 0.000 0.470 152 W N 0.728 122.136 121.300 0.179 0.000 2.355 152 W HA -0.259 4.402 4.660 0.002 0.000 0.309 152 W C 1.488 178.111 176.519 0.174 0.000 1.206 152 W CA 0.706 58.172 57.345 0.202 0.000 1.284 152 W CB -0.305 29.192 29.460 0.063 0.000 1.145 152 W HN -0.128 nan 8.180 nan 0.000 0.502 153 F N 1.496 121.414 119.950 -0.054 0.000 2.161 153 F HA -0.188 4.340 4.527 0.002 0.000 0.300 153 F C 2.524 178.215 175.800 -0.181 0.000 1.089 153 F CA 1.721 59.589 58.000 -0.220 0.000 1.282 153 F CB -1.568 37.409 39.000 -0.038 0.000 1.010 153 F HN 0.062 nan 8.300 nan 0.000 0.485 154 E N 0.235 120.515 120.200 0.134 0.000 2.085 154 E HA -0.283 4.068 4.350 0.003 0.000 0.194 154 E C 1.699 178.298 176.600 -0.002 0.000 0.994 154 E CA 1.572 58.017 56.400 0.075 0.000 0.801 154 E CB -0.221 29.552 29.700 0.122 0.000 0.743 154 E HN 0.316 nan 8.360 nan 0.000 0.453 155 D N 0.018 120.404 120.400 -0.023 0.000 2.264 155 D HA -0.123 4.519 4.640 0.003 0.000 0.208 155 D C 1.618 177.834 176.300 -0.140 0.000 0.966 155 D CA 1.094 55.071 54.000 -0.038 0.000 0.864 155 D CB 0.013 40.815 40.800 0.004 0.000 0.933 155 D HN 0.447 nan 8.370 nan 0.000 0.499 156 I N -4.996 115.355 120.570 -0.365 0.000 3.856 156 I HA 0.496 4.667 4.170 0.003 0.000 0.330 156 I C 1.042 177.087 176.117 -0.120 0.000 1.546 156 I CA -0.104 61.014 61.300 -0.304 0.000 1.132 156 I CB 0.341 37.985 38.000 -0.594 0.000 1.157 156 I HN -0.024 nan 8.210 nan 0.000 0.440 157 G N 1.162 109.914 108.800 -0.080 0.000 2.176 157 G HA2 -0.250 3.711 3.960 0.003 0.000 0.252 157 G HA3 -0.250 3.711 3.960 0.003 0.000 0.252 157 G C -0.103 174.773 174.900 -0.040 0.000 1.024 157 G CA 0.385 45.459 45.100 -0.044 0.000 0.755 157 G HN 0.659 nan 8.290 nan 0.000 0.507 158 E N 0.000 120.174 120.200 -0.043 0.000 2.725 158 E HA 0.000 4.351 4.350 0.003 0.000 0.291 158 E CA 0.000 56.358 56.400 -0.070 0.000 0.976 158 E CB 0.000 29.607 29.700 -0.155 0.000 0.812 158 E HN 0.000 nan 8.360 nan 0.000 0.440