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 3dvq_1_X DATA FIRST_RESID 1 DATA SEQUENCE AAQTNAPWGL ARISSTSPGT STYYYDESAG QGScVYVIDT GIEASHPEFE DATA SEQUENCE GRAQMVKTYY YSSRDGNGHG THCAGTVGSR TYGVAKKTQL FGVKVLDDNG DATA SEQUENCE SGQYSTIIAG MDFVASDKNN RNcPKGVVAS LSLGGGYSSS VNSAAARLQS DATA SEQUENCE SGVMVAVAAG NNNADARNYS PASEPSVcTV GASDRYDRRS SFSNYGSVLD DATA SEQUENCE IFGPGTSILS TWIGGSTRSI SGTSMATPHV AGLAAYLMTL GKTTAASAcR DATA SEQUENCE YIADTANKGD LSNIPFGTVN LLAYNNYQA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.435 177.584 -0.249 0.000 1.274 1 A CA 0.000 51.842 52.037 -0.326 0.000 0.836 1 A CB 0.000 18.758 19.000 -0.403 0.000 0.831 2 A N -0.422 122.379 122.820 -0.032 0.000 2.791 2 A HA 0.614 4.949 4.320 0.026 0.000 0.212 2 A C 0.855 178.431 177.584 -0.014 0.000 1.976 2 A CA 1.473 53.464 52.037 -0.077 0.000 0.920 2 A CB -0.045 18.956 19.000 0.002 0.000 1.800 2 A HN 2.178 nan 8.150 nan 0.000 0.773 3 Q N -2.173 117.625 119.800 -0.002 0.000 1.361 3 Q HA -0.004 4.352 4.340 0.026 0.000 0.131 3 Q C -0.203 175.800 176.000 0.005 0.000 0.749 3 Q CA 0.855 56.686 55.803 0.047 0.000 0.635 3 Q CB -1.390 27.429 28.738 0.135 0.000 1.154 3 Q HN 1.106 nan 8.270 nan 0.000 0.322 4 T N 0.617 115.167 114.554 -0.007 0.000 2.588 4 T HA -0.042 4.323 4.350 0.026 0.000 0.236 4 T C 0.350 175.054 174.700 0.006 0.000 1.027 4 T CA 1.031 63.130 62.100 -0.001 0.000 1.167 4 T CB -0.156 68.721 68.868 0.016 0.000 1.014 4 T HN 0.581 nan 8.240 nan 0.000 0.476 5 N N -0.637 118.071 118.700 0.013 0.000 2.862 5 N HA -0.127 4.628 4.740 0.026 0.000 0.246 5 N C 0.166 175.689 175.510 0.021 0.000 1.111 5 N CA 0.732 53.797 53.050 0.025 0.000 0.688 5 N CB -1.739 36.763 38.487 0.025 0.000 1.018 5 N HN 1.233 nan 8.380 nan 0.000 0.556 6 A N 0.414 123.244 122.820 0.017 0.000 2.332 6 A HA 0.564 4.899 4.320 0.026 0.000 0.258 6 A C -1.819 175.779 177.584 0.023 0.000 1.087 6 A CA -0.776 51.263 52.037 0.004 0.000 0.802 6 A CB 0.086 19.095 19.000 0.015 0.000 1.042 6 A HN -0.008 nan 8.150 nan 0.000 0.489 7 P HA -0.085 nan 4.420 nan 0.000 0.265 7 P C 1.030 178.314 177.300 -0.026 0.000 1.187 7 P CA -0.048 63.062 63.100 0.016 0.000 0.766 7 P CB 0.259 31.948 31.700 -0.019 0.000 0.820 8 W N 2.993 124.288 121.300 -0.008 0.000 2.342 8 W HA -0.142 4.531 4.660 0.023 0.000 0.297 8 W C 1.270 177.761 176.519 -0.048 0.000 1.213 8 W CA 1.452 58.774 57.345 -0.038 0.000 1.251 8 W CB -2.003 27.416 29.460 -0.068 0.000 1.136 8 W HN 0.397 nan 8.180 nan 0.000 0.526 9 G N 2.124 110.294 108.800 -1.050 0.000 2.408 9 G HA2 -0.194 3.782 3.960 0.026 0.000 0.217 9 G HA3 -0.194 3.782 3.960 0.026 0.000 0.217 9 G C 1.839 176.471 174.900 -0.447 0.000 1.150 9 G CA 1.379 45.819 45.100 -1.100 0.000 0.776 9 G HN 0.288 nan 8.290 nan 0.000 0.542 10 L N 0.617 121.627 121.223 -0.355 0.000 2.017 10 L HA -0.070 4.285 4.340 0.026 0.000 0.208 10 L C 3.433 180.109 176.870 -0.324 0.000 1.073 10 L CA 1.138 55.634 54.840 -0.573 0.000 0.745 10 L CB -0.618 40.975 42.059 -0.777 0.000 0.894 10 L HN 0.309 nan 8.230 nan 0.000 0.432 11 A N 0.189 122.954 122.820 -0.093 0.000 1.940 11 A HA -0.270 4.065 4.320 0.026 0.000 0.219 11 A C 2.354 180.017 177.584 0.132 0.000 1.176 11 A CA 1.976 54.059 52.037 0.076 0.000 0.631 11 A CB -0.516 18.536 19.000 0.085 0.000 0.814 11 A HN 0.278 nan 8.150 nan 0.000 0.446 12 R N 0.211 120.768 120.500 0.095 0.000 2.081 12 R HA 0.028 4.384 4.340 0.026 0.000 0.235 12 R C 1.675 178.063 176.300 0.147 0.000 1.131 12 R CA 1.591 57.777 56.100 0.143 0.000 0.960 12 R CB -0.565 29.847 30.300 0.187 0.000 0.856 12 R HN 0.560 nan 8.270 nan 0.000 0.436 13 I N 0.474 121.097 120.570 0.089 0.000 3.001 13 I HA -0.113 4.073 4.170 0.026 0.000 0.268 13 I C 0.852 177.181 176.117 0.355 0.000 1.267 13 I CA 1.256 62.659 61.300 0.172 0.000 1.472 13 I CB -0.252 37.782 38.000 0.057 0.000 1.089 13 I HN 0.232 nan 8.210 nan 0.000 0.468 14 S N -1.047 114.897 115.700 0.406 0.000 2.601 14 S HA 0.171 4.657 4.470 0.026 0.000 0.244 14 S C 0.462 175.418 174.600 0.593 0.000 1.001 14 S CA -0.590 57.923 58.200 0.520 0.000 0.984 14 S CB 0.003 63.529 63.200 0.543 0.000 0.842 14 S HN 0.280 nan 8.310 nan 0.000 0.474 15 S N 0.884 116.864 115.700 0.467 0.000 2.526 15 S HA 0.477 4.963 4.470 0.026 0.000 0.293 15 S C 0.763 175.342 174.600 -0.035 0.000 1.092 15 S CA -0.029 58.333 58.200 0.270 0.000 0.980 15 S CB 1.609 64.933 63.200 0.208 0.000 1.048 15 S HN 0.342 nan 8.310 nan 0.000 0.483 16 T N 0.226 114.723 114.554 -0.095 0.000 3.118 16 T HA 0.265 4.630 4.350 0.026 0.000 0.260 16 T C 0.753 175.384 174.700 -0.115 0.000 1.139 16 T CA 0.472 62.427 62.100 -0.241 0.000 1.085 16 T CB -0.721 68.059 68.868 -0.146 0.000 0.934 16 T HN 1.112 nan 8.240 nan 0.000 0.518 17 S N 0.242 115.924 115.700 -0.030 0.000 2.596 17 S HA 0.689 5.175 4.470 0.026 0.000 0.270 17 S C -3.393 171.224 174.600 0.029 0.000 1.155 17 S CA -1.621 56.574 58.200 -0.008 0.000 0.827 17 S CB 2.012 65.212 63.200 -0.000 0.000 1.130 17 S HN 0.028 nan 8.310 nan 0.000 0.467 18 P HA 0.476 nan 4.420 nan 0.000 0.274 18 P C 0.831 178.141 177.300 0.016 0.000 1.256 18 P CA 0.813 63.923 63.100 0.017 0.000 0.795 18 P CB 0.177 31.864 31.700 -0.022 0.000 1.038 19 G N -1.154 107.641 108.800 -0.008 0.000 2.132 19 G HA2 -0.150 3.826 3.960 0.026 0.000 0.234 19 G HA3 -0.150 3.826 3.960 0.026 0.000 0.234 19 G C 0.189 175.111 174.900 0.037 0.000 0.989 19 G CA 0.341 45.437 45.100 -0.006 0.000 0.676 19 G HN 0.938 nan 8.290 nan 0.000 0.522 20 T N -3.323 111.273 114.554 0.070 0.000 2.940 20 T HA 0.773 5.138 4.350 0.026 0.000 0.288 20 T C 0.570 175.325 174.700 0.092 0.000 1.045 20 T CA 0.371 62.525 62.100 0.090 0.000 1.018 20 T CB 2.253 71.197 68.868 0.127 0.000 1.151 20 T HN 0.847 nan 8.240 nan 0.000 0.529 21 S N -0.466 115.278 115.700 0.073 0.000 2.900 21 S HA 0.319 4.805 4.470 0.026 0.000 0.253 21 S C -0.269 174.338 174.600 0.012 0.000 1.029 21 S CA -0.469 57.766 58.200 0.059 0.000 1.096 21 S CB 0.058 63.294 63.200 0.059 0.000 1.067 21 S HN 0.856 nan 8.310 nan 0.000 0.610 22 T N 2.044 116.567 114.554 -0.052 0.000 2.797 22 T HA 0.395 4.761 4.350 0.026 0.000 0.279 22 T C -1.469 173.003 174.700 -0.380 0.000 0.991 22 T CA -0.260 61.703 62.100 -0.229 0.000 0.979 22 T CB 0.992 69.662 68.868 -0.330 0.000 0.943 22 T HN 0.275 nan 8.240 nan 0.000 0.444 23 Y N 3.756 123.823 120.300 -0.388 0.000 2.326 23 Y HA 0.483 5.047 4.550 0.024 0.000 0.337 23 Y C -1.408 174.338 175.900 -0.256 0.000 1.023 23 Y CA -2.046 55.903 58.100 -0.252 0.000 1.143 23 Y CB 0.212 38.617 38.460 -0.091 0.000 1.183 23 Y HN 0.588 nan 8.280 nan 0.000 0.485 24 Y N 7.405 127.719 120.300 0.023 0.000 2.352 24 Y HA 0.510 5.077 4.550 0.028 0.000 0.339 24 Y C -0.975 174.663 175.900 -0.437 0.000 0.992 24 Y CA -0.902 57.142 58.100 -0.093 0.000 1.100 24 Y CB 1.129 39.746 38.460 0.261 0.000 1.192 24 Y HN 0.557 nan 8.280 nan 0.000 0.458 25 Y N -0.827 118.962 120.300 -0.852 0.000 2.592 25 Y HA 0.427 4.991 4.550 0.023 0.000 0.334 25 Y C -1.409 173.833 175.900 -1.097 0.000 1.136 25 Y CA -1.860 55.544 58.100 -1.161 0.000 1.042 25 Y CB 0.849 38.713 38.460 -0.994 0.000 1.325 25 Y HN 0.450 nan 8.280 nan 0.000 0.457 26 D N 2.138 122.151 120.400 -0.645 0.000 2.425 26 D HA 0.056 4.712 4.640 0.026 0.000 0.247 26 D C 0.842 177.138 176.300 -0.006 0.000 1.147 26 D CA 0.332 54.202 54.000 -0.217 0.000 0.879 26 D CB 1.099 41.904 40.800 0.009 0.000 1.179 26 D HN 0.665 nan 8.370 nan 0.000 0.456 27 E N 1.756 121.906 120.200 -0.083 0.000 2.333 27 E HA -0.164 4.202 4.350 0.026 0.000 0.198 27 E C 1.902 178.547 176.600 0.074 0.000 1.007 27 E CA 0.690 57.084 56.400 -0.010 0.000 0.845 27 E CB -0.520 29.152 29.700 -0.046 0.000 0.766 27 E HN 0.582 nan 8.360 nan 0.000 0.507 28 S N 1.100 116.822 115.700 0.037 0.000 2.383 28 S HA -0.091 4.394 4.470 0.026 0.000 0.229 28 S C 1.605 176.237 174.600 0.053 0.000 1.030 28 S CA 1.166 59.373 58.200 0.011 0.000 1.002 28 S CB -0.432 62.732 63.200 -0.059 0.000 0.829 28 S HN 0.401 nan 8.310 nan 0.000 0.467 29 A N 0.441 123.354 122.820 0.156 0.000 2.799 29 A HA 0.106 4.442 4.320 0.026 0.000 0.287 29 A C 1.668 179.319 177.584 0.113 0.000 1.484 29 A CA 1.140 53.303 52.037 0.209 0.000 0.813 29 A CB -2.365 16.731 19.000 0.160 0.000 1.009 29 A HN 2.355 nan 8.150 nan 0.000 0.545 30 G N -2.119 106.724 108.800 0.071 0.000 2.148 30 G HA2 -0.261 3.715 3.960 0.026 0.000 0.254 30 G HA3 -0.261 3.715 3.960 0.026 0.000 0.254 30 G C 0.093 174.983 174.900 -0.016 0.000 0.981 30 G CA 1.377 46.490 45.100 0.022 0.000 0.670 30 G HN 2.040 nan 8.290 nan 0.000 0.528 31 Q N -0.343 119.448 119.800 -0.015 0.000 2.286 31 Q HA 0.403 4.759 4.340 0.026 0.000 0.290 31 Q C 1.618 177.600 176.000 -0.031 0.000 1.049 31 Q CA 1.670 57.459 55.803 -0.023 0.000 0.923 31 Q CB -0.003 28.727 28.738 -0.013 0.000 1.183 31 Q HN 1.698 nan 8.270 nan 0.000 0.383 32 G N 2.314 111.094 108.800 -0.032 0.000 2.176 32 G HA2 -0.302 3.674 3.960 0.026 0.000 0.253 32 G HA3 -0.302 3.674 3.960 0.026 0.000 0.253 32 G C 0.028 174.913 174.900 -0.025 0.000 0.979 32 G CA 0.348 45.434 45.100 -0.025 0.000 0.641 32 G HN 1.020 nan 8.290 nan 0.000 0.530 33 S N -1.264 114.412 115.700 -0.040 0.000 2.722 33 S HA 0.799 5.285 4.470 0.026 0.000 0.292 33 S C 0.005 174.555 174.600 -0.082 0.000 1.135 33 S CA -0.140 58.038 58.200 -0.038 0.000 1.003 33 S CB 2.601 65.782 63.200 -0.031 0.000 1.067 33 S HN 0.975 nan 8.310 nan 0.000 0.546 34 c N 1.053 119.609 118.600 -0.073 0.000 2.698 34 c HA 0.775 5.361 4.570 0.026 0.000 0.309 34 c C -0.737 173.272 174.090 -0.135 0.000 1.186 34 c CA -0.642 55.565 56.329 -0.204 0.000 1.474 34 c CB 1.120 43.587 42.510 -0.072 0.000 2.020 34 c HN 0.763 nan 8.230 nan 0.000 0.474 35 V N 2.618 122.371 119.914 -0.268 0.000 2.483 35 V HA 0.369 4.504 4.120 0.026 0.000 0.297 35 V C -1.134 174.881 176.094 -0.131 0.000 1.027 35 V CA -0.574 61.667 62.300 -0.098 0.000 0.855 35 V CB 1.093 32.867 31.823 -0.082 0.000 0.995 35 V HN 0.792 nan 8.190 nan 0.000 0.424 36 Y N 3.046 123.385 120.300 0.065 0.000 2.316 36 Y HA 0.477 5.042 4.550 0.026 0.000 0.331 36 Y C 0.342 176.282 175.900 0.066 0.000 1.083 36 Y CA -0.366 57.812 58.100 0.131 0.000 1.206 36 Y CB 1.569 40.138 38.460 0.182 0.000 1.195 36 Y HN 0.385 nan 8.280 nan 0.000 0.497 37 V N 6.283 126.305 119.914 0.179 0.000 2.313 37 V HA 0.290 4.426 4.120 0.026 0.000 0.278 37 V C -0.118 176.063 176.094 0.145 0.000 1.017 37 V CA -0.757 61.608 62.300 0.108 0.000 0.823 37 V CB 0.576 32.407 31.823 0.014 0.000 1.010 37 V HN 0.582 nan 8.190 nan 0.000 0.443 38 I N 5.181 125.842 120.570 0.150 0.000 2.287 38 I HA 0.503 4.689 4.170 0.026 0.000 0.290 38 I C 0.153 176.347 176.117 0.127 0.000 1.069 38 I CA 0.449 61.839 61.300 0.151 0.000 1.237 38 I CB 0.565 38.650 38.000 0.141 0.000 1.418 38 I HN 0.675 nan 8.210 nan 0.000 0.481 39 D N 2.464 122.937 120.400 0.122 0.000 4.052 39 D HA 0.020 4.676 4.640 0.026 0.000 0.347 39 D C 0.684 177.034 176.300 0.084 0.000 1.574 39 D CA 0.044 54.116 54.000 0.121 0.000 0.972 39 D CB 1.102 41.990 40.800 0.147 0.000 1.472 39 D HN 0.376 nan 8.370 nan 0.000 0.623 40 T N -0.741 113.850 114.554 0.062 0.000 3.148 40 T HA 0.496 4.862 4.350 0.026 0.000 0.253 40 T C 0.986 175.672 174.700 -0.023 0.000 1.134 40 T CA 1.099 63.191 62.100 -0.013 0.000 1.051 40 T CB -0.013 68.825 68.868 -0.049 0.000 0.959 40 T HN 0.852 nan 8.240 nan 0.000 0.525 41 G N 0.695 109.498 108.800 0.005 0.000 2.434 41 G HA2 0.150 4.126 3.960 0.026 0.000 0.671 41 G HA3 0.150 4.126 3.960 0.026 0.000 0.671 41 G C -1.384 173.490 174.900 -0.042 0.000 1.280 41 G CA -0.696 44.395 45.100 -0.014 0.000 0.975 41 G HN 0.548 nan 8.290 nan 0.000 0.510 42 I N -0.040 120.493 120.570 -0.062 0.000 2.607 42 I HA 0.338 4.523 4.170 0.026 0.000 0.290 42 I C 0.062 176.148 176.117 -0.052 0.000 1.129 42 I CA -0.626 60.613 61.300 -0.103 0.000 1.042 42 I CB 2.305 40.157 38.000 -0.248 0.000 1.242 42 I HN 0.694 nan 8.210 nan 0.000 0.421 43 E N 4.976 125.203 120.200 0.044 0.000 1.791 43 E HA 0.242 4.608 4.350 0.026 0.000 0.263 43 E C 0.950 177.675 176.600 0.208 0.000 1.213 43 E CA -0.045 56.426 56.400 0.117 0.000 0.991 43 E CB 0.848 30.644 29.700 0.160 0.000 1.068 43 E HN 0.799 nan 8.360 nan 0.000 0.417 44 A N 3.120 125.987 122.820 0.078 0.000 2.019 44 A HA -0.172 4.164 4.320 0.026 0.000 0.219 44 A C 2.100 179.807 177.584 0.205 0.000 1.164 44 A CA 1.510 53.590 52.037 0.072 0.000 0.644 44 A CB -0.313 18.684 19.000 -0.006 0.000 0.805 44 A HN 0.648 nan 8.150 nan 0.000 0.449 45 S N -1.119 114.682 115.700 0.169 0.000 2.555 45 S HA -0.080 4.405 4.470 0.026 0.000 0.230 45 S C 0.680 175.383 174.600 0.171 0.000 0.978 45 S CA 0.209 58.490 58.200 0.136 0.000 0.934 45 S CB -0.803 62.439 63.200 0.071 0.000 0.766 45 S HN 0.696 nan 8.310 nan 0.000 0.533 46 H N 3.251 122.425 119.070 0.173 0.000 3.070 46 H HA 0.142 4.713 4.556 0.025 0.000 0.313 46 H C -1.691 173.639 175.328 0.003 0.000 0.997 46 H CA -1.213 54.875 56.048 0.066 0.000 1.438 46 H CB 0.774 30.531 29.762 -0.008 0.000 1.455 46 H HN 0.072 nan 8.280 nan 0.000 0.575 47 P HA -0.207 nan 4.420 nan 0.000 0.218 47 P C 1.070 178.430 177.300 0.100 0.000 1.146 47 P CA 1.097 64.262 63.100 0.108 0.000 0.813 47 P CB 0.283 32.006 31.700 0.039 0.000 0.778 48 E N -1.665 118.615 120.200 0.133 0.000 2.265 48 E HA -0.131 4.235 4.350 0.026 0.000 0.196 48 E C 1.344 177.755 176.600 -0.316 0.000 0.996 48 E CA 0.996 57.262 56.400 -0.225 0.000 0.832 48 E CB -0.421 28.958 29.700 -0.535 0.000 0.756 48 E HN 0.378 nan 8.360 nan 0.000 0.491 49 F N 0.466 120.431 119.950 0.025 0.000 2.754 49 F HA 0.098 4.642 4.527 0.028 0.000 0.297 49 F C 0.850 176.642 175.800 -0.013 0.000 1.122 49 F CA 0.188 58.176 58.000 -0.020 0.000 1.400 49 F CB -0.003 38.985 39.000 -0.020 0.000 1.117 49 F HN -0.084 nan 8.300 nan 0.000 0.587 50 E N -0.440 119.846 120.200 0.143 0.000 2.586 50 E HA -0.270 4.096 4.350 0.026 0.000 0.259 50 E C 1.464 178.111 176.600 0.078 0.000 1.107 50 E CA 0.281 56.731 56.400 0.082 0.000 0.754 50 E CB -1.862 27.866 29.700 0.046 0.000 1.335 50 E HN 0.600 nan 8.360 nan 0.000 0.411 51 G N -0.137 108.724 108.800 0.103 0.000 2.184 51 G HA2 -0.413 3.563 3.960 0.026 0.000 0.264 51 G HA3 -0.413 3.563 3.960 0.026 0.000 0.264 51 G C 0.722 175.645 174.900 0.038 0.000 0.975 51 G CA 0.610 45.750 45.100 0.066 0.000 0.642 51 G HN 0.384 nan 8.290 nan 0.000 0.536 52 R N 0.241 120.764 120.500 0.038 0.000 2.310 52 R HA 0.508 4.864 4.340 0.026 0.000 0.202 52 R C 1.284 177.514 176.300 -0.117 0.000 0.933 52 R CA 0.747 56.829 56.100 -0.031 0.000 1.054 52 R CB 0.320 30.604 30.300 -0.027 0.000 0.985 52 R HN 0.566 nan 8.270 nan 0.000 0.489 53 A N 1.174 123.924 122.820 -0.116 0.000 2.325 53 A HA 0.472 4.808 4.320 0.026 0.000 0.333 53 A C -0.800 176.712 177.584 -0.120 0.000 1.155 53 A CA -0.434 51.447 52.037 -0.260 0.000 0.814 53 A CB 1.373 19.999 19.000 -0.624 0.000 1.206 53 A HN 0.132 nan 8.150 nan 0.000 0.482 54 Q N 1.599 121.352 119.800 -0.077 0.000 2.426 54 Q HA 0.436 4.792 4.340 0.026 0.000 0.278 54 Q C -1.717 174.301 176.000 0.030 0.000 1.007 54 Q CA -0.849 54.960 55.803 0.010 0.000 0.850 54 Q CB 1.357 30.144 28.738 0.082 0.000 1.427 54 Q HN 0.657 nan 8.270 nan 0.000 0.391 55 M N 3.335 122.941 119.600 0.010 0.000 2.185 55 M HA 0.145 4.641 4.480 0.026 0.000 0.357 55 M C 0.712 177.025 176.300 0.022 0.000 1.260 55 M CA 0.101 55.408 55.300 0.012 0.000 1.124 55 M CB 0.980 33.571 32.600 -0.014 0.000 1.600 55 M HN 0.678 nan 8.290 nan 0.000 0.467 56 V N 0.360 120.298 119.914 0.040 0.000 3.604 56 V HA 0.432 4.567 4.120 0.026 0.000 0.277 56 V C 0.137 176.199 176.094 -0.052 0.000 1.399 56 V CA 0.201 62.528 62.300 0.044 0.000 1.034 56 V CB 0.232 32.121 31.823 0.110 0.000 0.824 56 V HN 0.817 nan 8.190 nan 0.000 0.439 57 K N -0.104 120.188 120.400 -0.180 0.000 2.572 57 K HA 0.646 4.982 4.320 0.026 0.000 0.263 57 K C -1.075 175.301 176.600 -0.373 0.000 0.932 57 K CA 0.441 56.438 56.287 -0.483 0.000 0.838 57 K CB 2.072 33.898 32.500 -1.124 0.000 1.366 57 K HN 0.232 nan 8.250 nan 0.000 0.425 58 T N 2.298 116.573 114.554 -0.465 0.000 2.883 58 T HA 0.517 4.882 4.350 0.026 0.000 0.301 58 T C -0.956 173.364 174.700 -0.633 0.000 1.158 58 T CA -0.285 61.617 62.100 -0.330 0.000 1.007 58 T CB 0.571 69.367 68.868 -0.121 0.000 1.186 58 T HN 0.491 nan 8.240 nan 0.000 0.499 59 Y N 1.079 121.189 120.300 -0.317 0.000 2.531 59 Y HA 0.442 5.007 4.550 0.026 0.000 0.249 59 Y C -0.348 175.015 175.900 -0.896 0.000 1.168 59 Y CA -0.551 57.198 58.100 -0.585 0.000 1.226 59 Y CB 0.422 38.482 38.460 -0.665 0.000 1.177 59 Y HN 0.503 nan 8.280 nan 0.000 0.527 60 Y N -3.155 116.984 120.300 -0.268 0.000 2.686 60 Y HA 0.242 4.807 4.550 0.026 0.000 0.330 60 Y C 0.602 176.173 175.900 -0.548 0.000 1.082 60 Y CA -1.854 55.878 58.100 -0.614 0.000 1.158 60 Y CB 0.187 38.376 38.460 -0.452 0.000 1.333 60 Y HN -0.088 nan 8.280 nan 0.000 0.519 61 Y N -0.933 119.468 120.300 0.167 0.000 2.497 61 Y HA 0.045 4.611 4.550 0.026 0.000 0.292 61 Y C 1.148 177.076 175.900 0.047 0.000 1.137 61 Y CA 0.778 58.921 58.100 0.071 0.000 1.285 61 Y CB 0.071 38.567 38.460 0.061 0.000 0.991 61 Y HN 0.291 nan 8.280 nan 0.000 0.556 62 S N -0.887 114.873 115.700 0.100 0.000 2.588 62 S HA 0.348 4.833 4.470 0.026 0.000 0.275 62 S C 0.634 175.247 174.600 0.021 0.000 1.130 62 S CA -0.301 57.933 58.200 0.056 0.000 0.855 62 S CB 1.237 64.475 63.200 0.063 0.000 1.116 62 S HN 0.135 nan 8.310 nan 0.000 0.472 63 S N 0.758 116.457 115.700 -0.001 0.000 2.575 63 S HA 0.116 4.602 4.470 0.026 0.000 0.215 63 S C 0.737 175.331 174.600 -0.011 0.000 0.966 63 S CA -0.039 58.153 58.200 -0.013 0.000 0.911 63 S CB -0.394 62.786 63.200 -0.033 0.000 0.780 63 S HN 0.922 nan 8.310 nan 0.000 0.514 64 R N 1.264 121.760 120.500 -0.007 0.000 2.537 64 R HA 0.281 4.637 4.340 0.026 0.000 0.280 64 R C -0.622 175.656 176.300 -0.036 0.000 1.058 64 R CA -0.140 55.951 56.100 -0.015 0.000 1.057 64 R CB -0.813 29.483 30.300 -0.007 0.000 0.973 64 R HN 0.348 nan 8.270 nan 0.000 0.438 65 D N 1.731 122.101 120.400 -0.050 0.000 2.402 65 D HA 0.213 4.868 4.640 0.026 0.000 0.235 65 D C 1.116 177.354 176.300 -0.102 0.000 1.226 65 D CA 0.232 54.181 54.000 -0.086 0.000 0.918 65 D CB 0.490 41.228 40.800 -0.103 0.000 1.043 65 D HN 0.802 nan 8.370 nan 0.000 0.506 66 G N 3.543 112.287 108.800 -0.094 0.000 3.141 66 G HA2 -0.138 3.838 3.960 0.026 0.000 0.218 66 G HA3 -0.138 3.838 3.960 0.026 0.000 0.218 66 G C 1.088 175.932 174.900 -0.094 0.000 1.170 66 G CA -0.271 44.782 45.100 -0.078 0.000 0.769 66 G HN 0.483 nan 8.290 nan 0.000 0.546 67 N N -0.061 118.548 118.700 -0.151 0.000 2.684 67 N HA 0.152 4.907 4.740 0.026 0.000 0.220 67 N C 1.730 177.010 175.510 -0.384 0.000 1.037 67 N CA 1.582 54.541 53.050 -0.151 0.000 0.975 67 N CB 0.568 38.986 38.487 -0.115 0.000 1.426 67 N HN 0.293 nan 8.380 nan 0.000 0.450 68 G N -0.042 108.374 108.800 -0.641 0.000 2.352 68 G HA2 -0.269 3.706 3.960 0.026 0.000 0.204 68 G HA3 -0.269 3.706 3.960 0.026 0.000 0.204 68 G C 0.917 175.191 174.900 -1.044 0.000 1.004 68 G CA 0.649 44.851 45.100 -1.497 0.000 0.648 68 G HN 0.589 nan 8.290 nan 0.000 0.491 69 H N 0.842 119.582 119.070 -0.549 0.000 2.319 69 H HA 0.052 4.624 4.556 0.027 0.000 0.299 69 H C 2.693 177.986 175.328 -0.058 0.000 1.092 69 H CA 3.271 59.240 56.048 -0.133 0.000 1.302 69 H CB -0.517 29.224 29.762 -0.035 0.000 1.373 69 H HN 0.472 nan 8.280 nan 0.000 0.497 70 G N -1.312 107.497 108.800 0.015 0.000 2.422 70 G HA2 -0.256 3.719 3.960 0.026 0.000 0.218 70 G HA3 -0.256 3.719 3.960 0.026 0.000 0.218 70 G C 1.746 176.620 174.900 -0.043 0.000 1.146 70 G CA 1.184 46.283 45.100 -0.002 0.000 0.769 70 G HN 0.466 nan 8.290 nan 0.000 0.547 71 T N -0.370 114.139 114.554 -0.075 0.000 2.788 71 T HA -0.102 4.264 4.350 0.026 0.000 0.268 71 T C 2.011 176.761 174.700 0.084 0.000 1.044 71 T CA 1.170 63.282 62.100 0.020 0.000 1.139 71 T CB -0.343 68.509 68.868 -0.027 0.000 0.867 71 T HN 0.392 nan 8.240 nan 0.000 0.454 72 H N 0.259 119.300 119.070 -0.049 0.000 2.321 72 H HA -0.081 4.489 4.556 0.024 0.000 0.300 72 H C 2.394 177.692 175.328 -0.051 0.000 1.087 72 H CA 1.594 57.655 56.048 0.022 0.000 1.319 72 H CB -0.462 29.402 29.762 0.169 0.000 1.379 72 H HN 0.345 nan 8.280 nan 0.000 0.501 73 C N 0.955 120.273 119.300 0.030 0.000 2.413 73 C HA -0.106 4.370 4.460 0.026 0.000 0.276 73 C C 3.237 178.198 174.990 -0.048 0.000 1.236 73 C CA 1.066 60.060 59.018 -0.040 0.000 1.735 73 C CB -1.277 26.409 27.740 -0.089 0.000 2.031 73 C HN 0.699 nan 8.230 nan 0.000 0.474 74 A N 0.756 123.566 122.820 -0.017 0.000 1.940 74 A HA 0.030 4.366 4.320 0.026 0.000 0.219 74 A C 2.398 180.058 177.584 0.127 0.000 1.176 74 A CA 2.117 54.146 52.037 -0.014 0.000 0.631 74 A CB -1.208 17.707 19.000 -0.141 0.000 0.814 74 A HN 0.577 nan 8.150 nan 0.000 0.446 75 G N -1.247 107.647 108.800 0.156 0.000 2.422 75 G HA2 -0.146 3.830 3.960 0.026 0.000 0.218 75 G HA3 -0.146 3.830 3.960 0.026 0.000 0.218 75 G C 1.538 176.377 174.900 -0.102 0.000 1.146 75 G CA 1.609 46.727 45.100 0.029 0.000 0.769 75 G HN 0.438 nan 8.290 nan 0.000 0.547 76 T N 0.687 115.121 114.554 -0.200 0.000 2.904 76 T HA -0.049 4.317 4.350 0.026 0.000 0.267 76 T C 2.565 177.093 174.700 -0.288 0.000 1.059 76 T CA 0.994 62.899 62.100 -0.325 0.000 1.137 76 T CB -0.090 68.524 68.868 -0.424 0.000 0.879 76 T HN 0.077 nan 8.240 nan 0.000 0.467 77 V N 0.703 120.515 119.914 -0.169 0.000 2.261 77 V HA 0.035 4.171 4.120 0.026 0.000 0.246 77 V C 2.287 178.316 176.094 -0.108 0.000 1.047 77 V CA 2.010 64.234 62.300 -0.128 0.000 1.015 77 V CB -0.596 31.176 31.823 -0.085 0.000 0.642 77 V HN 0.610 nan 8.190 nan 0.000 0.446 78 G N -0.746 108.022 108.800 -0.054 0.000 4.399 78 G HA2 0.178 4.154 3.960 0.026 0.000 0.268 78 G HA3 0.178 4.154 3.960 0.026 0.000 0.268 78 G C 0.261 175.182 174.900 0.036 0.000 1.038 78 G CA 0.588 45.672 45.100 -0.028 0.000 0.811 78 G HN 0.536 nan 8.290 nan 0.000 0.408 79 S N 0.329 116.044 115.700 0.025 0.000 2.593 79 S HA 0.241 4.726 4.470 0.026 0.000 0.269 79 S C 1.815 176.330 174.600 -0.142 0.000 1.334 79 S CA 0.143 58.292 58.200 -0.085 0.000 1.015 79 S CB 1.428 64.475 63.200 -0.255 0.000 0.912 79 S HN 0.569 nan 8.310 nan 0.000 0.541 80 R N 0.828 121.230 120.500 -0.164 0.000 2.081 80 R HA -0.093 4.262 4.340 0.026 0.000 0.235 80 R C 1.417 177.570 176.300 -0.245 0.000 1.131 80 R CA 1.842 57.847 56.100 -0.158 0.000 0.960 80 R CB -1.558 28.672 30.300 -0.117 0.000 0.856 80 R HN 0.659 nan 8.270 nan 0.000 0.436 81 T N -0.245 114.055 114.554 -0.422 0.000 2.983 81 T HA 0.060 4.426 4.350 0.026 0.000 0.250 81 T C 0.724 174.984 174.700 -0.733 0.000 1.037 81 T CA 0.753 62.448 62.100 -0.675 0.000 1.142 81 T CB -0.021 68.181 68.868 -1.110 0.000 0.876 81 T HN 0.295 nan 8.240 nan 0.000 0.455 82 Y N 1.224 121.400 120.300 -0.206 0.000 2.458 82 Y HA 0.522 5.084 4.550 0.020 0.000 0.256 82 Y C 1.393 177.111 175.900 -0.303 0.000 1.159 82 Y CA -1.222 56.726 58.100 -0.253 0.000 1.261 82 Y CB 0.071 38.361 38.460 -0.284 0.000 1.119 82 Y HN 0.122 nan 8.280 nan 0.000 0.524 83 G N -0.507 108.174 108.800 -0.199 0.000 2.410 83 G HA2 0.411 4.386 3.960 0.026 0.000 0.330 83 G HA3 0.411 4.386 3.960 0.026 0.000 0.330 83 G C 0.549 175.284 174.900 -0.275 0.000 1.142 83 G CA -0.395 44.574 45.100 -0.220 0.000 0.902 83 G HN 0.008 nan 8.290 nan 0.000 0.491 84 V N 1.364 121.105 119.914 -0.287 0.000 2.323 84 V HA 0.079 4.215 4.120 0.026 0.000 0.244 84 V C 1.902 177.907 176.094 -0.148 0.000 1.041 84 V CA 2.017 64.164 62.300 -0.256 0.000 1.025 84 V CB -0.361 31.332 31.823 -0.216 0.000 0.656 84 V HN 0.819 nan 8.190 nan 0.000 0.451 85 A N -0.254 122.500 122.820 -0.109 0.000 2.654 85 A HA 0.413 4.749 4.320 0.026 0.000 0.345 85 A C 0.823 178.365 177.584 -0.070 0.000 1.368 85 A CA -0.449 51.565 52.037 -0.039 0.000 0.895 85 A CB 0.151 19.161 19.000 0.018 0.000 1.143 85 A HN 0.395 nan 8.150 nan 0.000 0.490 86 K N 0.404 120.736 120.400 -0.113 0.000 2.525 86 K HA -0.003 4.332 4.320 0.026 0.000 0.192 86 K C 0.392 176.968 176.600 -0.041 0.000 1.029 86 K CA 0.861 57.088 56.287 -0.101 0.000 1.029 86 K CB 0.152 32.560 32.500 -0.153 0.000 0.814 86 K HN 0.447 nan 8.250 nan 0.000 0.503 87 K N -0.206 120.180 120.400 -0.023 0.000 2.469 87 K HA 0.079 4.415 4.320 0.026 0.000 0.204 87 K C 0.008 176.584 176.600 -0.041 0.000 1.047 87 K CA -0.061 56.216 56.287 -0.018 0.000 1.072 87 K CB 1.438 33.941 32.500 0.004 0.000 0.863 87 K HN -0.098 nan 8.250 nan 0.000 0.530 88 T N 1.022 115.540 114.554 -0.059 0.000 2.813 88 T HA 0.090 4.456 4.350 0.026 0.000 0.297 88 T C -0.247 174.350 174.700 -0.171 0.000 1.036 88 T CA -0.211 61.826 62.100 -0.105 0.000 1.044 88 T CB 0.502 69.306 68.868 -0.107 0.000 0.993 88 T HN -0.005 nan 8.240 nan 0.000 0.535 89 Q N 2.571 122.207 119.800 -0.273 0.000 2.256 89 Q HA 0.417 4.773 4.340 0.026 0.000 0.254 89 Q C -0.677 174.887 176.000 -0.728 0.000 0.916 89 Q CA -0.230 55.299 55.803 -0.458 0.000 0.932 89 Q CB 1.506 29.945 28.738 -0.498 0.000 1.207 89 Q HN 0.553 nan 8.270 nan 0.000 0.426 90 L N 3.307 124.126 121.223 -0.674 0.000 2.313 90 L HA 0.495 4.851 4.340 0.026 0.000 0.283 90 L C -0.842 175.649 176.870 -0.633 0.000 1.013 90 L CA -0.577 53.891 54.840 -0.620 0.000 0.816 90 L CB 0.718 42.510 42.059 -0.445 0.000 1.236 90 L HN 0.388 nan 8.230 nan 0.000 0.419 91 F N 0.966 120.725 119.950 -0.319 0.000 2.477 91 F HA 0.561 5.104 4.527 0.027 0.000 0.335 91 F C 0.766 176.490 175.800 -0.125 0.000 1.130 91 F CA -1.238 56.582 58.000 -0.300 0.000 0.948 91 F CB 1.792 40.404 39.000 -0.647 0.000 1.154 91 F HN 0.364 nan 8.300 nan 0.000 0.439 92 G N 2.014 110.881 108.800 0.112 0.000 2.338 92 G HA2 0.543 4.519 3.960 0.026 0.000 0.298 92 G HA3 0.543 4.519 3.960 0.026 0.000 0.298 92 G C -1.366 173.617 174.900 0.137 0.000 1.140 92 G CA -0.543 44.607 45.100 0.083 0.000 0.860 92 G HN 0.446 nan 8.290 nan 0.000 0.470 93 V N 2.804 122.816 119.914 0.163 0.000 2.349 93 V HA 0.305 4.441 4.120 0.026 0.000 0.284 93 V C 0.204 176.375 176.094 0.129 0.000 1.014 93 V CA -0.980 61.403 62.300 0.139 0.000 0.826 93 V CB 1.491 33.461 31.823 0.245 0.000 1.009 93 V HN 0.793 nan 8.190 nan 0.000 0.431 94 K N 3.890 124.352 120.400 0.102 0.000 2.183 94 K HA 0.289 4.625 4.320 0.026 0.000 0.272 94 K C 0.796 177.602 176.600 0.344 0.000 1.113 94 K CA -0.191 56.195 56.287 0.165 0.000 0.949 94 K CB 0.876 33.450 32.500 0.123 0.000 1.365 94 K HN 0.679 nan 8.250 nan 0.000 0.420 95 V N 2.199 122.285 119.914 0.286 0.000 3.590 95 V HA 0.242 4.378 4.120 0.026 0.000 0.265 95 V C 0.291 176.577 176.094 0.320 0.000 1.239 95 V CA -0.067 62.397 62.300 0.273 0.000 1.117 95 V CB -0.356 31.517 31.823 0.083 0.000 0.818 95 V HN 0.420 nan 8.190 nan 0.000 0.451 96 L N 2.453 123.784 121.223 0.180 0.000 2.329 96 L HA 0.568 4.924 4.340 0.026 0.000 0.279 96 L C -0.063 176.604 176.870 -0.340 0.000 1.014 96 L CA -0.841 53.989 54.840 -0.017 0.000 0.814 96 L CB 1.622 43.652 42.059 -0.049 0.000 1.257 96 L HN 0.302 nan 8.230 nan 0.000 0.424 97 D N -0.103 119.949 120.400 -0.581 0.000 2.414 97 D HA -0.012 4.643 4.640 0.026 0.000 0.259 97 D C 0.305 176.383 176.300 -0.370 0.000 1.269 97 D CA -0.395 53.127 54.000 -0.796 0.000 1.028 97 D CB 0.613 41.011 40.800 -0.670 0.000 1.093 97 D HN 0.365 nan 8.370 nan 0.000 0.545 98 D N -1.516 118.716 120.400 -0.279 0.000 2.371 98 D HA -0.057 4.598 4.640 0.026 0.000 0.221 98 D C 0.554 176.788 176.300 -0.111 0.000 0.986 98 D CA 0.568 54.474 54.000 -0.158 0.000 0.899 98 D CB -0.459 40.278 40.800 -0.105 0.000 0.902 98 D HN 0.450 nan 8.370 nan 0.000 0.530 99 N N -0.548 118.080 118.700 -0.119 0.000 2.336 99 N HA 0.155 4.911 4.740 0.026 0.000 0.189 99 N C 1.139 176.588 175.510 -0.102 0.000 1.113 99 N CA 0.386 53.386 53.050 -0.083 0.000 0.858 99 N CB 0.852 39.300 38.487 -0.066 0.000 0.970 99 N HN 0.078 nan 8.380 nan 0.000 0.471 100 G N 0.108 108.824 108.800 -0.139 0.000 2.143 100 G HA2 -0.260 3.715 3.960 0.026 0.000 0.249 100 G HA3 -0.260 3.715 3.960 0.026 0.000 0.249 100 G C -0.111 174.700 174.900 -0.149 0.000 0.981 100 G CA 0.023 45.021 45.100 -0.170 0.000 0.665 100 G HN 0.303 nan 8.290 nan 0.000 0.528 101 S N -0.671 114.955 115.700 -0.124 0.000 2.638 101 S HA 0.876 5.361 4.470 0.026 0.000 0.298 101 S C 0.351 174.920 174.600 -0.053 0.000 1.111 101 S CA 0.034 58.181 58.200 -0.090 0.000 1.027 101 S CB 2.126 65.283 63.200 -0.072 0.000 1.064 101 S HN 1.656 nan 8.310 nan 0.000 0.525 102 G N 1.039 109.823 108.800 -0.028 0.000 2.768 102 G HA2 0.487 4.463 3.960 0.026 0.000 0.297 102 G HA3 0.487 4.463 3.960 0.026 0.000 0.297 102 G C -1.821 173.067 174.900 -0.021 0.000 1.430 102 G CA -0.856 44.268 45.100 0.040 0.000 1.030 102 G HN 0.501 nan 8.290 nan 0.000 0.553 103 Q N 0.699 120.495 119.800 -0.006 0.000 2.364 103 Q HA 0.215 4.570 4.340 0.026 0.000 0.267 103 Q C 0.616 176.626 176.000 0.017 0.000 0.999 103 Q CA -0.380 55.398 55.803 -0.041 0.000 0.886 103 Q CB 0.928 29.651 28.738 -0.026 0.000 1.243 103 Q HN 0.591 nan 8.270 nan 0.000 0.415 104 Y N 0.593 120.862 120.300 -0.052 0.000 2.256 104 Y HA -0.264 4.301 4.550 0.026 0.000 0.288 104 Y C 2.422 178.265 175.900 -0.095 0.000 1.155 104 Y CA 1.517 59.577 58.100 -0.067 0.000 1.203 104 Y CB -0.587 37.838 38.460 -0.058 0.000 0.980 104 Y HN 0.738 nan 8.280 nan 0.000 0.530 105 S N -1.096 114.641 115.700 0.062 0.000 2.382 105 S HA -0.173 4.312 4.470 0.026 0.000 0.228 105 S C 2.103 176.622 174.600 -0.135 0.000 1.027 105 S CA 1.931 60.110 58.200 -0.035 0.000 0.991 105 S CB -0.366 62.812 63.200 -0.037 0.000 0.823 105 S HN 0.512 nan 8.310 nan 0.000 0.469 106 T N 2.123 116.566 114.554 -0.185 0.000 2.812 106 T HA 0.123 4.488 4.350 0.026 0.000 0.264 106 T C 1.697 176.151 174.700 -0.409 0.000 1.042 106 T CA 1.306 63.152 62.100 -0.423 0.000 1.140 106 T CB -0.296 68.333 68.868 -0.397 0.000 0.870 106 T HN 0.400 nan 8.240 nan 0.000 0.445 107 I N 0.666 121.143 120.570 -0.155 0.000 2.226 107 I HA -0.145 4.040 4.170 0.026 0.000 0.245 107 I C 2.191 178.253 176.117 -0.091 0.000 1.100 107 I CA 1.302 62.559 61.300 -0.071 0.000 1.374 107 I CB -0.383 37.658 38.000 0.068 0.000 1.057 107 I HN 0.218 nan 8.210 nan 0.000 0.413 108 I N 0.732 121.244 120.570 -0.096 0.000 2.179 108 I HA -0.303 3.883 4.170 0.026 0.000 0.242 108 I C 2.816 178.882 176.117 -0.085 0.000 1.088 108 I CA 1.403 62.648 61.300 -0.093 0.000 1.357 108 I CB -0.487 37.457 38.000 -0.093 0.000 1.051 108 I HN 0.189 nan 8.210 nan 0.000 0.409 109 A N 0.895 123.628 122.820 -0.144 0.000 1.908 109 A HA -0.177 4.159 4.320 0.026 0.000 0.218 109 A C 2.430 180.028 177.584 0.023 0.000 1.181 109 A CA 2.042 54.021 52.037 -0.098 0.000 0.627 109 A CB -1.490 17.377 19.000 -0.222 0.000 0.818 109 A HN 0.486 nan 8.150 nan 0.000 0.445 110 G N -0.858 107.891 108.800 -0.085 0.000 2.418 110 G HA2 -0.219 3.757 3.960 0.026 0.000 0.217 110 G HA3 -0.219 3.757 3.960 0.026 0.000 0.217 110 G C 1.649 176.649 174.900 0.167 0.000 1.158 110 G CA 1.175 46.361 45.100 0.143 0.000 0.771 110 G HN 0.471 nan 8.290 nan 0.000 0.545 111 M N 0.456 120.089 119.600 0.055 0.000 2.099 111 M HA -0.035 4.461 4.480 0.026 0.000 0.262 111 M C 2.081 178.383 176.300 0.004 0.000 1.067 111 M CA 1.345 56.655 55.300 0.016 0.000 1.124 111 M CB -0.307 32.281 32.600 -0.020 0.000 1.353 111 M HN 0.069 nan 8.290 nan 0.000 0.410 112 D N 0.013 120.425 120.400 0.021 0.000 2.178 112 D HA -0.141 4.514 4.640 0.026 0.000 0.201 112 D C 1.661 177.975 176.300 0.023 0.000 0.980 112 D CA 1.056 55.059 54.000 0.006 0.000 0.842 112 D CB -0.311 40.495 40.800 0.010 0.000 0.948 112 D HN 0.292 nan 8.370 nan 0.000 0.472 113 F N 1.545 121.479 119.950 -0.025 0.000 2.095 113 F HA -0.247 4.295 4.527 0.026 0.000 0.298 113 F C 2.174 177.906 175.800 -0.113 0.000 1.104 113 F CA 1.196 59.181 58.000 -0.025 0.000 1.232 113 F CB -0.254 38.780 39.000 0.056 0.000 0.987 113 F HN -0.223 nan 8.300 nan 0.000 0.475 114 V N 0.819 120.619 119.914 -0.190 0.000 2.343 114 V HA -0.317 3.818 4.120 0.026 0.000 0.247 114 V C 2.782 178.574 176.094 -0.504 0.000 1.051 114 V CA 1.741 63.699 62.300 -0.571 0.000 1.036 114 V CB -1.626 29.851 31.823 -0.577 0.000 0.654 114 V HN 0.534 nan 8.190 nan 0.000 0.451 115 A N -0.806 121.840 122.820 -0.290 0.000 1.940 115 A HA -0.249 4.086 4.320 0.026 0.000 0.219 115 A C 2.549 180.007 177.584 -0.212 0.000 1.176 115 A CA 2.404 54.318 52.037 -0.205 0.000 0.631 115 A CB -0.623 18.302 19.000 -0.125 0.000 0.814 115 A HN 0.496 nan 8.150 nan 0.000 0.446 116 S N -0.852 114.691 115.700 -0.263 0.000 2.371 116 S HA -0.132 4.354 4.470 0.026 0.000 0.221 116 S C 1.794 176.202 174.600 -0.322 0.000 1.036 116 S CA 1.353 59.404 58.200 -0.248 0.000 0.965 116 S CB -0.389 62.679 63.200 -0.220 0.000 0.845 116 S HN 0.613 nan 8.310 nan 0.000 0.475 117 D N 1.402 121.467 120.400 -0.558 0.000 2.221 117 D HA -0.159 4.497 4.640 0.026 0.000 0.204 117 D C 2.018 178.175 176.300 -0.238 0.000 0.982 117 D CA 1.397 55.063 54.000 -0.556 0.000 0.857 117 D CB -0.161 40.041 40.800 -0.998 0.000 0.934 117 D HN 0.678 nan 8.370 nan 0.000 0.475 118 K N -0.170 120.134 120.400 -0.160 0.000 2.281 118 K HA -0.149 4.187 4.320 0.026 0.000 0.203 118 K C 1.281 177.869 176.600 -0.021 0.000 1.046 118 K CA 1.481 57.784 56.287 0.027 0.000 0.938 118 K CB -0.436 32.095 32.500 0.051 0.000 0.737 118 K HN 0.167 nan 8.250 nan 0.000 0.458 119 N N 0.596 119.250 118.700 -0.077 0.000 2.550 119 N HA -0.021 4.735 4.740 0.026 0.000 0.186 119 N C 0.528 175.999 175.510 -0.064 0.000 1.110 119 N CA 0.346 53.359 53.050 -0.061 0.000 0.912 119 N CB 0.102 38.547 38.487 -0.070 0.000 0.968 119 N HN 0.257 nan 8.380 nan 0.000 0.448 120 N N 0.231 118.877 118.700 -0.091 0.000 2.203 120 N HA 0.112 4.867 4.740 0.026 0.000 0.207 120 N C -0.512 174.940 175.510 -0.097 0.000 1.130 120 N CA 0.224 53.219 53.050 -0.092 0.000 0.861 120 N CB 0.539 38.957 38.487 -0.116 0.000 1.005 120 N HN 0.103 nan 8.380 nan 0.000 0.507 121 R N 0.273 120.730 120.500 -0.071 0.000 2.854 121 R HA 0.357 4.712 4.340 0.026 0.000 0.271 121 R C -0.692 175.633 176.300 0.042 0.000 0.994 121 R CA -0.721 55.354 56.100 -0.042 0.000 0.945 121 R CB 0.513 30.763 30.300 -0.085 0.000 1.194 121 R HN -0.115 nan 8.270 nan 0.000 0.476 122 N N 0.044 118.794 118.700 0.083 0.000 2.485 122 N HA 0.248 5.003 4.740 0.026 0.000 0.243 122 N C -1.161 174.402 175.510 0.088 0.000 0.987 122 N CA -0.105 52.986 53.050 0.069 0.000 0.940 122 N CB 0.479 38.995 38.487 0.049 0.000 1.122 122 N HN 0.438 nan 8.380 nan 0.000 0.509 123 c N 4.787 123.431 118.600 0.073 0.000 3.465 123 c HA 0.275 4.860 4.570 0.026 0.000 0.193 123 c C -1.090 173.020 174.090 0.034 0.000 1.515 123 c CA -0.915 55.453 56.329 0.065 0.000 1.340 123 c CB 0.564 43.140 42.510 0.110 0.000 1.928 123 c HN 0.620 nan 8.230 nan 0.000 0.510 124 P HA -0.136 nan 4.420 nan 0.000 0.220 124 P C 1.256 178.554 177.300 -0.003 0.000 1.148 124 P CA 1.483 64.587 63.100 0.006 0.000 0.803 124 P CB 0.275 31.975 31.700 0.000 0.000 0.782 125 K N -0.632 119.763 120.400 -0.008 0.000 2.400 125 K HA 0.300 4.636 4.320 0.026 0.000 0.194 125 K C 1.311 177.902 176.600 -0.014 0.000 1.033 125 K CA 0.575 56.849 56.287 -0.021 0.000 1.021 125 K CB 0.199 32.678 32.500 -0.035 0.000 0.808 125 K HN 0.280 nan 8.250 nan 0.000 0.505 126 G N -0.114 108.690 108.800 0.007 0.000 2.357 126 G HA2 -0.016 3.959 3.960 0.026 0.000 0.643 126 G HA3 -0.016 3.959 3.960 0.026 0.000 0.643 126 G C -1.614 173.314 174.900 0.047 0.000 1.358 126 G CA -0.939 44.173 45.100 0.020 0.000 0.986 126 G HN -0.123 nan 8.290 nan 0.000 0.620 127 V N -0.281 119.675 119.914 0.071 0.000 2.656 127 V HA 0.791 4.926 4.120 0.026 0.000 0.307 127 V C 0.110 176.274 176.094 0.117 0.000 1.051 127 V CA -0.759 61.618 62.300 0.129 0.000 0.893 127 V CB 1.663 33.595 31.823 0.181 0.000 0.999 127 V HN 1.022 nan 8.190 nan 0.000 0.426 128 V N 2.457 122.458 119.914 0.146 0.000 2.914 128 V HA 0.945 5.081 4.120 0.026 0.000 0.314 128 V C -0.011 176.196 176.094 0.188 0.000 1.084 128 V CA -0.618 61.755 62.300 0.122 0.000 0.963 128 V CB 2.082 33.952 31.823 0.077 0.000 1.025 128 V HN 1.060 nan 8.190 nan 0.000 0.432 129 A N 1.809 124.712 122.820 0.137 0.000 2.356 129 A HA 0.810 5.146 4.320 0.026 0.000 0.310 129 A C -0.518 177.128 177.584 0.104 0.000 1.075 129 A CA -0.500 51.629 52.037 0.152 0.000 0.746 129 A CB 1.868 20.924 19.000 0.093 0.000 1.221 129 A HN 0.720 nan 8.150 nan 0.000 0.443 130 S N 1.800 117.564 115.700 0.108 0.000 2.456 130 S HA 0.637 5.123 4.470 0.026 0.000 0.316 130 S C -0.956 173.695 174.600 0.085 0.000 1.089 130 S CA -0.385 57.862 58.200 0.078 0.000 1.101 130 S CB -0.004 63.230 63.200 0.056 0.000 0.995 130 S HN 0.564 nan 8.310 nan 0.000 0.468 131 L N 4.604 125.873 121.223 0.077 0.000 2.387 131 L HA 0.378 4.734 4.340 0.026 0.000 0.259 131 L C 0.098 177.023 176.870 0.091 0.000 1.050 131 L CA -0.264 54.626 54.840 0.083 0.000 0.922 131 L CB 1.417 43.515 42.059 0.065 0.000 1.280 131 L HN 0.524 nan 8.230 nan 0.000 0.449 132 S N 4.446 120.218 115.700 0.121 0.000 4.120 132 S HA 0.498 4.983 4.470 0.026 0.000 0.196 132 S C -0.285 174.429 174.600 0.189 0.000 1.447 132 S CA -0.392 57.904 58.200 0.160 0.000 0.939 132 S CB -0.604 62.703 63.200 0.179 0.000 1.496 132 S HN 0.411 nan 8.310 nan 0.000 0.460 133 L N -2.090 119.201 121.223 0.113 0.000 2.838 133 L HA 1.072 5.427 4.340 0.026 0.000 0.266 133 L C -0.455 176.466 176.870 0.085 0.000 1.040 133 L CA -0.749 54.138 54.840 0.079 0.000 0.906 133 L CB 0.843 42.947 42.059 0.075 0.000 1.501 133 L HN 0.210 nan 8.230 nan 0.000 0.407 134 G N -2.018 106.841 108.800 0.098 0.000 2.325 134 G HA2 0.678 4.653 3.960 0.026 0.000 0.297 134 G HA3 0.678 4.653 3.960 0.026 0.000 0.297 134 G C -1.129 173.886 174.900 0.191 0.000 1.448 134 G CA 0.151 45.349 45.100 0.163 0.000 0.838 134 G HN 1.416 nan 8.290 nan 0.000 0.579 135 G N -1.427 107.571 108.800 0.329 0.000 2.846 135 G HA2 0.841 4.816 3.960 0.026 0.000 0.299 135 G HA3 0.841 4.816 3.960 0.026 0.000 0.299 135 G C 0.371 175.518 174.900 0.412 0.000 1.242 135 G CA 0.462 45.738 45.100 0.293 0.000 0.800 135 G HN 1.614 nan 8.290 nan 0.000 0.538 136 G N -1.483 107.483 108.800 0.276 0.000 2.664 136 G HA2 0.387 4.363 3.960 0.026 0.000 0.242 136 G HA3 0.387 4.363 3.960 0.026 0.000 0.242 136 G C -0.292 174.715 174.900 0.177 0.000 1.225 136 G CA -0.167 45.017 45.100 0.140 0.000 0.849 136 G HN 0.727 nan 8.290 nan 0.000 0.581 137 Y N 0.618 120.895 120.300 -0.039 0.000 2.810 137 Y HA 0.290 4.855 4.550 0.026 0.000 0.332 137 Y C 0.640 176.540 175.900 0.001 0.000 1.243 137 Y CA 1.001 59.083 58.100 -0.030 0.000 1.537 137 Y CB 0.531 38.947 38.460 -0.074 0.000 1.265 137 Y HN 0.469 nan 8.280 nan 0.000 0.572 138 S N 3.843 119.053 115.700 -0.817 0.000 2.668 138 S HA 0.271 4.756 4.470 0.026 0.000 0.277 138 S C 0.483 174.597 174.600 -0.811 0.000 1.170 138 S CA -0.219 57.611 58.200 -0.616 0.000 0.994 138 S CB 0.693 63.595 63.200 -0.497 0.000 1.051 138 S HN 0.900 nan 8.310 nan 0.000 0.484 139 S N 3.846 119.232 115.700 -0.523 0.000 2.399 139 S HA -0.085 4.401 4.470 0.026 0.000 0.231 139 S C 1.727 176.189 174.600 -0.230 0.000 1.022 139 S CA 1.563 59.588 58.200 -0.291 0.000 0.983 139 S CB -0.601 62.585 63.200 -0.024 0.000 0.803 139 S HN 0.612 nan 8.310 nan 0.000 0.480 140 S N 1.362 116.931 115.700 -0.220 0.000 2.368 140 S HA 0.024 4.509 4.470 0.026 0.000 0.224 140 S C 1.961 176.417 174.600 -0.240 0.000 1.029 140 S CA 1.097 59.188 58.200 -0.181 0.000 0.988 140 S CB -0.527 62.590 63.200 -0.139 0.000 0.838 140 S HN 0.430 nan 8.310 nan 0.000 0.462 141 V N 2.889 122.574 119.914 -0.382 0.000 2.307 141 V HA -0.162 3.973 4.120 0.026 0.000 0.245 141 V C 2.108 178.028 176.094 -0.290 0.000 1.045 141 V CA 1.612 63.657 62.300 -0.425 0.000 1.024 141 V CB -0.867 30.493 31.823 -0.772 0.000 0.651 141 V HN 0.380 nan 8.190 nan 0.000 0.449 142 N N 0.068 118.586 118.700 -0.303 0.000 2.104 142 N HA -0.161 4.594 4.740 0.026 0.000 0.190 142 N C 2.131 177.566 175.510 -0.125 0.000 1.024 142 N CA 1.808 54.742 53.050 -0.193 0.000 0.853 142 N CB -0.584 37.788 38.487 -0.192 0.000 1.008 142 N HN 0.428 nan 8.380 nan 0.000 0.424 143 S N -0.020 115.605 115.700 -0.126 0.000 2.382 143 S HA -0.012 4.474 4.470 0.026 0.000 0.228 143 S C 1.922 176.477 174.600 -0.076 0.000 1.027 143 S CA 1.197 59.347 58.200 -0.082 0.000 0.991 143 S CB -0.284 62.871 63.200 -0.074 0.000 0.823 143 S HN 0.392 nan 8.310 nan 0.000 0.469 144 A N 1.337 124.100 122.820 -0.096 0.000 1.902 144 A HA 0.192 4.528 4.320 0.026 0.000 0.217 144 A C 2.476 180.021 177.584 -0.066 0.000 1.181 144 A CA 1.850 53.839 52.037 -0.080 0.000 0.623 144 A CB -1.396 17.547 19.000 -0.094 0.000 0.818 144 A HN 0.759 nan 8.150 nan 0.000 0.443 145 A N -0.151 122.626 122.820 -0.072 0.000 1.902 145 A HA 0.162 4.498 4.320 0.026 0.000 0.217 145 A C 2.501 180.063 177.584 -0.037 0.000 1.181 145 A CA 2.077 54.084 52.037 -0.050 0.000 0.623 145 A CB -1.006 17.965 19.000 -0.049 0.000 0.818 145 A HN 1.062 nan 8.150 nan 0.000 0.443 146 A N -0.190 122.607 122.820 -0.039 0.000 1.902 146 A HA -0.177 4.159 4.320 0.026 0.000 0.217 146 A C 2.256 179.824 177.584 -0.027 0.000 1.181 146 A CA 1.548 53.569 52.037 -0.026 0.000 0.623 146 A CB -0.472 18.513 19.000 -0.024 0.000 0.818 146 A HN 0.554 nan 8.150 nan 0.000 0.443 147 R N -1.254 119.226 120.500 -0.035 0.000 2.073 147 R HA -0.112 4.243 4.340 0.026 0.000 0.234 147 R C 2.133 178.410 176.300 -0.038 0.000 1.134 147 R CA 1.416 57.495 56.100 -0.035 0.000 0.952 147 R CB -0.624 29.652 30.300 -0.039 0.000 0.850 147 R HN 0.485 nan 8.270 nan 0.000 0.433 148 L N 1.456 122.654 121.223 -0.042 0.000 2.012 148 L HA -0.234 4.121 4.340 0.026 0.000 0.210 148 L C 2.417 179.265 176.870 -0.036 0.000 1.073 148 L CA 1.906 56.716 54.840 -0.050 0.000 0.748 148 L CB -0.647 41.382 42.059 -0.051 0.000 0.891 148 L HN 0.082 nan 8.230 nan 0.000 0.431 149 Q N -0.777 119.010 119.800 -0.022 0.000 2.020 149 Q HA -0.219 4.137 4.340 0.026 0.000 0.202 149 Q C 2.517 178.511 176.000 -0.010 0.000 0.982 149 Q CA 2.374 58.172 55.803 -0.009 0.000 0.838 149 Q CB -0.722 28.015 28.738 -0.002 0.000 0.899 149 Q HN 0.582 nan 8.270 nan 0.000 0.423 150 S N -0.591 115.101 115.700 -0.014 0.000 2.387 150 S HA -0.192 4.294 4.470 0.026 0.000 0.230 150 S C 1.868 176.458 174.600 -0.017 0.000 1.035 150 S CA 1.742 59.934 58.200 -0.013 0.000 1.014 150 S CB -0.681 62.510 63.200 -0.015 0.000 0.836 150 S HN 0.661 nan 8.310 nan 0.000 0.466 151 S N -0.202 115.483 115.700 -0.026 0.000 2.555 151 S HA 0.271 4.757 4.470 0.026 0.000 0.230 151 S C 1.363 175.948 174.600 -0.025 0.000 0.978 151 S CA 1.038 59.218 58.200 -0.032 0.000 0.934 151 S CB -0.467 62.702 63.200 -0.051 0.000 0.766 151 S HN 1.472 nan 8.310 nan 0.000 0.533 152 G N -0.415 108.376 108.800 -0.015 0.000 2.151 152 G HA2 -0.103 3.872 3.960 0.026 0.000 0.156 152 G HA3 -0.103 3.872 3.960 0.026 0.000 0.156 152 G C -0.328 174.575 174.900 0.005 0.000 1.017 152 G CA -0.251 44.846 45.100 -0.005 0.000 0.686 152 G HN 0.694 nan 8.290 nan 0.000 0.503 153 V N 1.913 121.829 119.914 0.002 0.000 2.495 153 V HA 0.653 4.789 4.120 0.026 0.000 0.298 153 V C 0.690 176.799 176.094 0.025 0.000 1.031 153 V CA -1.010 61.301 62.300 0.018 0.000 0.871 153 V CB 1.826 33.646 31.823 -0.005 0.000 0.988 153 V HN 0.421 nan 8.190 nan 0.000 0.432 154 M N 5.868 125.493 119.600 0.041 0.000 2.350 154 M HA 0.279 4.774 4.480 0.026 0.000 0.338 154 M C -0.951 175.377 176.300 0.047 0.000 1.559 154 M CA 0.268 55.594 55.300 0.043 0.000 1.217 154 M CB 0.578 33.208 32.600 0.050 0.000 1.808 154 M HN 0.445 nan 8.290 nan 0.000 0.458 155 V N 5.866 125.802 119.914 0.037 0.000 2.383 155 V HA 0.588 4.724 4.120 0.026 0.000 0.275 155 V C 0.297 176.414 176.094 0.039 0.000 1.036 155 V CA -0.774 61.547 62.300 0.035 0.000 0.889 155 V CB 0.825 32.659 31.823 0.019 0.000 0.985 155 V HN 0.903 nan 8.190 nan 0.000 0.459 156 A N 5.433 128.280 122.820 0.046 0.000 2.303 156 A HA 0.884 5.219 4.320 0.026 0.000 0.320 156 A C -0.483 177.127 177.584 0.043 0.000 1.192 156 A CA -0.532 51.532 52.037 0.044 0.000 0.821 156 A CB 1.561 20.591 19.000 0.051 0.000 1.188 156 A HN 1.332 nan 8.150 nan 0.000 0.492 157 V N -0.076 119.858 119.914 0.034 0.000 2.876 157 V HA 0.915 5.050 4.120 0.026 0.000 0.312 157 V C 0.232 176.344 176.094 0.029 0.000 1.085 157 V CA -0.523 61.798 62.300 0.036 0.000 0.945 157 V CB 1.213 33.053 31.823 0.029 0.000 1.017 157 V HN 1.728 nan 8.190 nan 0.000 0.428 158 A N 2.906 125.750 122.820 0.041 0.000 2.477 158 A HA 0.706 5.042 4.320 0.026 0.000 0.246 158 A C 1.462 179.051 177.584 0.009 0.000 1.078 158 A CA 0.239 52.297 52.037 0.035 0.000 0.770 158 A CB 0.715 19.750 19.000 0.059 0.000 1.011 158 A HN 2.148 nan 8.150 nan 0.000 0.494 159 A N 2.106 124.914 122.820 -0.020 0.000 2.014 159 A HA 0.457 4.792 4.320 0.026 0.000 0.218 159 A C 1.472 179.009 177.584 -0.078 0.000 1.163 159 A CA 1.584 53.593 52.037 -0.047 0.000 0.652 159 A CB -0.847 18.096 19.000 -0.094 0.000 0.808 159 A HN 2.838 nan 8.150 nan 0.000 0.449 160 G N -1.531 107.230 108.800 -0.065 0.000 2.515 160 G HA2 0.007 3.983 3.960 0.026 0.000 0.686 160 G HA3 0.007 3.983 3.960 0.026 0.000 0.686 160 G C -0.767 174.094 174.900 -0.065 0.000 1.274 160 G CA -0.228 44.781 45.100 -0.152 0.000 0.874 160 G HN 0.257 nan 8.290 nan 0.000 0.631 161 N N 0.904 119.563 118.700 -0.069 0.000 2.535 161 N HA 0.155 4.910 4.740 0.026 0.000 0.294 161 N C 0.643 176.186 175.510 0.055 0.000 1.408 161 N CA -0.387 52.719 53.050 0.093 0.000 0.927 161 N CB 0.353 38.829 38.487 -0.018 0.000 1.276 161 N HN 0.534 nan 8.380 nan 0.000 0.505 162 N N 0.837 119.509 118.700 -0.047 0.000 2.236 162 N HA -0.002 4.754 4.740 0.026 0.000 0.196 162 N C 0.021 175.571 175.510 0.066 0.000 1.114 162 N CA -0.059 52.980 53.050 -0.020 0.000 0.859 162 N CB 0.400 38.815 38.487 -0.121 0.000 0.982 162 N HN 0.367 nan 8.380 nan 0.000 0.493 163 N N 0.661 119.427 118.700 0.110 0.000 2.714 163 N HA -0.235 4.520 4.740 0.026 0.000 0.252 163 N C -0.833 174.801 175.510 0.208 0.000 1.014 163 N CA 0.199 53.370 53.050 0.202 0.000 0.735 163 N CB -0.523 38.085 38.487 0.201 0.000 0.924 163 N HN 0.343 nan 8.380 nan 0.000 0.540 164 A N 0.096 122.856 122.820 -0.100 0.000 2.564 164 A HA 0.416 4.752 4.320 0.026 0.000 0.288 164 A C -0.991 176.114 177.584 -0.798 0.000 1.164 164 A CA -0.634 51.251 52.037 -0.254 0.000 0.712 164 A CB 1.255 20.287 19.000 0.053 0.000 1.303 164 A HN 0.307 nan 8.150 nan 0.000 0.418 165 D N 0.939 121.033 120.400 -0.510 0.000 2.371 165 D HA 0.348 5.004 4.640 0.026 0.000 0.256 165 D C 1.204 177.477 176.300 -0.043 0.000 1.193 165 D CA 0.717 54.504 54.000 -0.356 0.000 0.881 165 D CB 1.470 42.239 40.800 -0.050 0.000 1.143 165 D HN 0.572 nan 8.370 nan 0.000 0.473 166 A N 5.094 127.892 122.820 -0.037 0.000 2.216 166 A HA -0.156 4.180 4.320 0.026 0.000 0.214 166 A C 2.036 179.737 177.584 0.194 0.000 1.160 166 A CA 0.655 52.781 52.037 0.148 0.000 0.725 166 A CB -0.357 18.668 19.000 0.041 0.000 0.784 166 A HN 0.762 nan 8.150 nan 0.000 0.472 167 R N -0.150 120.411 120.500 0.101 0.000 2.200 167 R HA -0.106 4.249 4.340 0.026 0.000 0.234 167 R C 0.563 176.892 176.300 0.048 0.000 1.127 167 R CA 1.856 57.998 56.100 0.069 0.000 0.989 167 R CB -0.677 29.633 30.300 0.018 0.000 0.869 167 R HN 0.553 nan 8.270 nan 0.000 0.459 168 N N -0.798 117.894 118.700 -0.013 0.000 2.268 168 N HA 0.111 4.867 4.740 0.026 0.000 0.204 168 N C -1.147 174.079 175.510 -0.473 0.000 1.124 168 N CA -0.146 52.753 53.050 -0.252 0.000 0.838 168 N CB 0.355 38.596 38.487 -0.409 0.000 0.994 168 N HN 0.151 nan 8.380 nan 0.000 0.489 169 Y N -0.957 119.427 120.300 0.141 0.000 2.545 169 Y HA 0.528 5.094 4.550 0.027 0.000 0.348 169 Y C -0.191 175.762 175.900 0.088 0.000 1.002 169 Y CA -1.042 57.128 58.100 0.116 0.000 1.039 169 Y CB 1.926 40.427 38.460 0.068 0.000 1.271 169 Y HN -0.274 nan 8.280 nan 0.000 0.467 170 S N 2.262 118.078 115.700 0.193 0.000 2.536 170 S HA 0.337 4.823 4.470 0.026 0.000 0.287 170 S C -2.431 172.191 174.600 0.036 0.000 1.101 170 S CA -1.291 56.912 58.200 0.004 0.000 0.950 170 S CB 2.140 65.185 63.200 -0.257 0.000 1.056 170 S HN 0.480 nan 8.310 nan 0.000 0.481 171 P HA 0.135 nan 4.420 nan 0.000 0.249 171 P C 0.979 178.286 177.300 0.012 0.000 1.241 171 P CA 0.135 63.209 63.100 -0.043 0.000 0.781 171 P CB -0.157 31.515 31.700 -0.046 0.000 1.088 172 A N 1.749 124.604 122.820 0.059 0.000 1.948 172 A HA -0.213 4.122 4.320 0.026 0.000 0.220 172 A C 2.296 179.923 177.584 0.072 0.000 1.177 172 A CA 2.480 54.556 52.037 0.066 0.000 0.636 172 A CB -1.470 17.584 19.000 0.090 0.000 0.815 172 A HN 0.426 nan 8.150 nan 0.000 0.449 173 S N -0.579 115.183 115.700 0.103 0.000 2.603 173 S HA 0.092 4.578 4.470 0.026 0.000 0.220 173 S C 0.549 175.206 174.600 0.096 0.000 0.967 173 S CA 0.483 58.758 58.200 0.125 0.000 0.920 173 S CB -0.206 63.129 63.200 0.225 0.000 0.773 173 S HN 0.502 nan 8.310 nan 0.000 0.529 174 E N 3.118 123.347 120.200 0.049 0.000 2.265 174 E HA 0.239 4.605 4.350 0.026 0.000 0.272 174 E C -1.879 174.740 176.600 0.032 0.000 1.067 174 E CA -2.322 54.096 56.400 0.029 0.000 0.900 174 E CB 0.848 30.542 29.700 -0.009 0.000 1.017 174 E HN 0.099 nan 8.360 nan 0.000 0.431 175 P HA -0.135 nan 4.420 nan 0.000 0.218 175 P C 0.803 178.118 177.300 0.026 0.000 1.149 175 P CA 1.398 64.517 63.100 0.033 0.000 0.817 175 P CB 0.172 31.892 31.700 0.033 0.000 0.785 176 S N -1.665 114.047 115.700 0.020 0.000 2.562 176 S HA 0.074 4.559 4.470 0.026 0.000 0.221 176 S C 0.874 175.485 174.600 0.017 0.000 0.975 176 S CA -0.017 58.193 58.200 0.017 0.000 0.918 176 S CB -1.311 61.896 63.200 0.011 0.000 0.772 176 S HN 0.056 nan 8.310 nan 0.000 0.531 177 V N -1.810 118.114 119.914 0.016 0.000 3.211 177 V HA 0.601 4.737 4.120 0.026 0.000 0.319 177 V C 0.223 176.331 176.094 0.023 0.000 1.096 177 V CA -1.450 60.861 62.300 0.018 0.000 1.029 177 V CB 0.896 32.725 31.823 0.012 0.000 1.137 177 V HN 0.264 nan 8.190 nan 0.000 0.453 178 c N 2.255 120.872 118.600 0.027 0.000 2.225 178 c HA 0.621 5.207 4.570 0.026 0.000 0.328 178 c C 0.710 174.809 174.090 0.015 0.000 1.187 178 c CA 0.088 56.434 56.329 0.028 0.000 1.665 178 c CB -1.015 41.520 42.510 0.041 0.000 2.253 178 c HN 1.012 nan 8.230 nan 0.000 0.497 179 T N 5.292 119.846 114.554 -0.000 0.000 2.743 179 T HA 0.408 4.773 4.350 0.026 0.000 0.293 179 T C -0.216 174.440 174.700 -0.073 0.000 0.945 179 T CA -0.205 61.882 62.100 -0.022 0.000 1.030 179 T CB 0.897 69.756 68.868 -0.016 0.000 0.912 179 T HN 0.479 nan 8.240 nan 0.000 0.483 180 V N 3.439 123.305 119.914 -0.080 0.000 2.357 180 V HA 0.650 4.786 4.120 0.026 0.000 0.284 180 V C 0.860 176.830 176.094 -0.206 0.000 1.018 180 V CA -0.839 61.385 62.300 -0.126 0.000 0.841 180 V CB 1.448 33.255 31.823 -0.027 0.000 0.991 180 V HN 1.002 nan 8.190 nan 0.000 0.437 181 G N 3.025 111.518 108.800 -0.512 0.000 2.547 181 G HA2 0.706 4.682 3.960 0.026 0.000 0.291 181 G HA3 0.706 4.682 3.960 0.026 0.000 0.291 181 G C -0.401 174.432 174.900 -0.111 0.000 1.211 181 G CA -0.150 44.606 45.100 -0.573 0.000 0.950 181 G HN 1.077 nan 8.290 nan 0.000 0.504 182 A N -0.203 122.736 122.820 0.197 0.000 2.350 182 A HA 0.807 5.143 4.320 0.026 0.000 0.324 182 A C 0.229 178.003 177.584 0.317 0.000 1.118 182 A CA -0.121 52.080 52.037 0.274 0.000 0.783 182 A CB 1.430 20.592 19.000 0.270 0.000 1.236 182 A HN 1.609 nan 8.150 nan 0.000 0.457 183 S N 0.808 116.667 115.700 0.265 0.000 2.638 183 S HA 0.791 5.276 4.470 0.026 0.000 0.302 183 S C -0.769 173.978 174.600 0.245 0.000 1.096 183 S CA -0.455 57.851 58.200 0.177 0.000 0.953 183 S CB 1.598 64.891 63.200 0.154 0.000 1.107 183 S HN 0.859 nan 8.310 nan 0.000 0.503 184 D N -0.946 119.512 120.400 0.096 0.000 2.494 184 D HA 0.319 4.975 4.640 0.026 0.000 0.259 184 D C 1.097 177.067 176.300 -0.550 0.000 1.109 184 D CA -1.094 52.869 54.000 -0.061 0.000 1.040 184 D CB 0.599 41.356 40.800 -0.071 0.000 1.175 184 D HN 0.682 nan 8.370 nan 0.000 0.584 185 R N -1.018 118.683 120.500 -1.331 0.000 2.285 185 R HA -0.060 4.295 4.340 0.026 0.000 0.213 185 R C 0.241 175.939 176.300 -1.005 0.000 1.068 185 R CA 0.914 55.932 56.100 -1.805 0.000 1.004 185 R CB -0.587 28.443 30.300 -2.116 0.000 0.873 185 R HN 0.396 nan 8.270 nan 0.000 0.467 186 Y N 1.114 121.187 120.300 -0.378 0.000 2.571 186 Y HA 0.225 4.783 4.550 0.013 0.000 0.275 186 Y C -0.258 175.552 175.900 -0.151 0.000 1.179 186 Y CA -0.797 57.174 58.100 -0.214 0.000 1.242 186 Y CB 0.337 38.691 38.460 -0.177 0.000 1.126 186 Y HN 0.071 nan 8.280 nan 0.000 0.524 187 D N 0.169 120.530 120.400 -0.064 0.000 2.945 187 D HA -0.216 4.440 4.640 0.026 0.000 0.225 187 D C -0.030 176.237 176.300 -0.056 0.000 1.158 187 D CA 0.606 54.583 54.000 -0.040 0.000 0.805 187 D CB -0.914 39.868 40.800 -0.030 0.000 1.098 187 D HN 0.352 nan 8.370 nan 0.000 0.426 188 R N 0.221 120.693 120.500 -0.046 0.000 2.404 188 R HA 0.364 4.720 4.340 0.026 0.000 0.291 188 R C 0.764 177.003 176.300 -0.101 0.000 1.025 188 R CA -0.670 55.388 56.100 -0.071 0.000 0.991 188 R CB 0.988 31.261 30.300 -0.044 0.000 1.053 188 R HN 0.059 nan 8.270 nan 0.000 0.479 189 R N 1.742 122.152 120.500 -0.150 0.000 2.537 189 R HA -0.015 4.340 4.340 0.026 0.000 0.281 189 R C -0.632 175.595 176.300 -0.122 0.000 0.988 189 R CA 0.327 56.343 56.100 -0.140 0.000 1.077 189 R CB 0.427 30.649 30.300 -0.129 0.000 0.932 189 R HN 0.593 nan 8.270 nan 0.000 0.409 190 S N 2.401 117.999 115.700 -0.169 0.000 2.558 190 S HA -0.076 4.410 4.470 0.026 0.000 0.288 190 S C 1.463 175.760 174.600 -0.506 0.000 1.318 190 S CA 0.075 58.011 58.200 -0.439 0.000 1.056 190 S CB 1.270 63.953 63.200 -0.862 0.000 0.853 190 S HN 0.831 nan 8.310 nan 0.000 0.505 191 S N 2.265 117.733 115.700 -0.388 0.000 2.419 191 S HA -0.167 4.318 4.470 0.026 0.000 0.233 191 S C 1.321 175.879 174.600 -0.070 0.000 1.016 191 S CA 1.223 59.338 58.200 -0.142 0.000 0.974 191 S CB -0.667 62.531 63.200 -0.003 0.000 0.786 191 S HN 0.830 nan 8.310 nan 0.000 0.492 192 F N 1.461 121.467 119.950 0.094 0.000 2.776 192 F HA 0.509 5.050 4.527 0.023 0.000 0.300 192 F C 0.899 176.753 175.800 0.091 0.000 1.116 192 F CA -0.705 57.343 58.000 0.080 0.000 1.375 192 F CB -0.878 38.156 39.000 0.056 0.000 1.109 192 F HN 0.103 nan 8.300 nan 0.000 0.585 193 S N 1.639 117.264 115.700 -0.126 0.000 2.533 193 S HA 0.120 4.605 4.470 0.026 0.000 0.282 193 S C 0.237 174.943 174.600 0.176 0.000 1.304 193 S CA -0.458 57.798 58.200 0.093 0.000 1.063 193 S CB -0.327 62.916 63.200 0.072 0.000 0.881 193 S HN 0.502 nan 8.310 nan 0.000 0.493 194 N N 2.156 120.904 118.700 0.080 0.000 2.297 194 N HA 0.360 5.116 4.740 0.026 0.000 0.232 194 N C -0.622 174.925 175.510 0.061 0.000 1.311 194 N CA 0.234 53.243 53.050 -0.069 0.000 0.897 194 N CB 0.323 38.703 38.487 -0.177 0.000 1.137 194 N HN 0.741 nan 8.380 nan 0.000 0.449 195 Y N -2.786 117.572 120.300 0.096 0.000 2.974 195 Y HA 0.793 5.358 4.550 0.025 0.000 0.310 195 Y C 0.039 176.001 175.900 0.104 0.000 1.551 195 Y CA -0.869 57.309 58.100 0.130 0.000 1.084 195 Y CB 0.654 39.219 38.460 0.176 0.000 1.446 195 Y HN 0.716 nan 8.280 nan 0.000 0.472 196 G N -0.199 108.833 108.800 0.387 0.000 2.423 196 G HA2 0.167 4.143 3.960 0.026 0.000 0.684 196 G HA3 0.167 4.143 3.960 0.026 0.000 0.684 196 G C 0.325 175.317 174.900 0.153 0.000 1.309 196 G CA -0.091 45.156 45.100 0.245 0.000 0.950 196 G HN 1.573 nan 8.290 nan 0.000 0.587 197 S N -1.355 114.413 115.700 0.115 0.000 2.419 197 S HA -0.095 4.390 4.470 0.026 0.000 0.235 197 S C 2.309 176.946 174.600 0.062 0.000 1.019 197 S CA 2.323 60.569 58.200 0.078 0.000 0.982 197 S CB -0.033 63.205 63.200 0.062 0.000 0.789 197 S HN 1.855 nan 8.310 nan 0.000 0.490 198 V N 0.633 120.583 119.914 0.059 0.000 3.041 198 V HA 0.248 4.384 4.120 0.026 0.000 0.260 198 V C 0.586 176.696 176.094 0.027 0.000 1.105 198 V CA 0.348 62.675 62.300 0.045 0.000 1.125 198 V CB -0.684 31.171 31.823 0.053 0.000 0.730 198 V HN 0.399 nan 8.190 nan 0.000 0.479 199 L N 0.998 122.233 121.223 0.020 0.000 2.456 199 L HA 0.153 4.509 4.340 0.026 0.000 0.272 199 L C 1.294 178.162 176.870 -0.004 0.000 1.189 199 L CA 0.991 55.811 54.840 -0.033 0.000 0.846 199 L CB 0.390 42.398 42.059 -0.085 0.000 1.111 199 L HN 0.231 nan 8.230 nan 0.000 0.475 200 D N 1.964 122.350 120.400 -0.024 0.000 2.422 200 D HA 0.241 4.897 4.640 0.026 0.000 0.218 200 D C -0.058 176.264 176.300 0.037 0.000 1.047 200 D CA 0.554 54.565 54.000 0.018 0.000 0.885 200 D CB 1.295 42.109 40.800 0.023 0.000 1.035 200 D HN 0.259 nan 8.370 nan 0.000 0.502 201 I N -0.634 119.928 120.570 -0.015 0.000 2.897 201 I HA 0.283 4.469 4.170 0.026 0.000 0.299 201 I C -2.023 174.049 176.117 -0.075 0.000 1.527 201 I CA -0.696 60.637 61.300 0.055 0.000 0.979 201 I CB 1.914 39.955 38.000 0.069 0.000 1.360 201 I HN -0.352 nan 8.210 nan 0.000 0.495 202 F N 3.338 123.320 119.950 0.054 0.000 2.492 202 F HA 0.884 5.426 4.527 0.025 0.000 0.327 202 F C 0.750 176.573 175.800 0.038 0.000 1.079 202 F CA -0.195 57.835 58.000 0.049 0.000 0.967 202 F CB 2.221 41.246 39.000 0.043 0.000 1.169 202 F HN 0.500 nan 8.300 nan 0.000 0.472 203 G N 1.251 110.160 108.800 0.181 0.000 2.642 203 G HA2 0.615 4.591 3.960 0.026 0.000 0.293 203 G HA3 0.615 4.591 3.960 0.026 0.000 0.293 203 G C -3.267 171.615 174.900 -0.029 0.000 1.341 203 G CA -2.072 43.053 45.100 0.042 0.000 0.916 203 G HN 0.224 nan 8.290 nan 0.000 0.474 204 P HA 0.197 nan 4.420 nan 0.000 0.263 204 P C 0.646 177.840 177.300 -0.177 0.000 1.195 204 P CA 0.592 63.450 63.100 -0.403 0.000 0.762 204 P CB 1.215 32.152 31.700 -1.272 0.000 0.799 205 G N 1.757 110.661 108.800 0.173 0.000 3.314 205 G HA2 0.044 4.019 3.960 0.026 0.000 0.230 205 G HA3 0.044 4.019 3.960 0.026 0.000 0.230 205 G C -0.138 175.023 174.900 0.436 0.000 1.058 205 G CA 0.121 45.397 45.100 0.292 0.000 0.926 205 G HN 0.416 nan 8.290 nan 0.000 0.564 206 T N 1.627 116.481 114.554 0.499 0.000 2.767 206 T HA 0.482 4.848 4.350 0.026 0.000 0.284 206 T C 0.368 175.366 174.700 0.496 0.000 0.973 206 T CA 0.110 62.490 62.100 0.466 0.000 0.996 206 T CB 1.314 70.378 68.868 0.326 0.000 0.927 206 T HN 0.253 nan 8.240 nan 0.000 0.456 207 S N 2.433 118.340 115.700 0.344 0.000 3.766 207 S HA -0.108 4.377 4.470 0.026 0.000 0.416 207 S C -0.055 174.771 174.600 0.377 0.000 0.902 207 S CA -0.147 58.236 58.200 0.305 0.000 1.283 207 S CB -1.188 62.165 63.200 0.255 0.000 0.891 207 S HN 0.575 nan 8.310 nan 0.000 0.556 208 I N 1.905 122.625 120.570 0.250 0.000 2.312 208 I HA 0.352 4.537 4.170 0.026 0.000 0.290 208 I C 0.274 176.491 176.117 0.168 0.000 1.008 208 I CA -0.756 60.643 61.300 0.165 0.000 1.226 208 I CB 1.047 39.164 38.000 0.196 0.000 1.371 208 I HN 0.386 nan 8.210 nan 0.000 0.468 209 L N 6.583 127.835 121.223 0.048 0.000 2.367 209 L HA 0.485 4.841 4.340 0.026 0.000 0.275 209 L C 0.249 176.906 176.870 -0.354 0.000 1.129 209 L CA 1.071 55.865 54.840 -0.076 0.000 0.839 209 L CB 0.900 42.931 42.059 -0.046 0.000 1.133 209 L HN 0.746 nan 8.230 nan 0.000 0.453 210 S N 1.607 116.926 115.700 -0.635 0.000 2.727 210 S HA 0.614 5.099 4.470 0.026 0.000 0.278 210 S C -0.778 173.351 174.600 -0.785 0.000 1.186 210 S CA -0.080 57.540 58.200 -0.967 0.000 0.836 210 S CB 0.810 63.285 63.200 -1.208 0.000 1.186 210 S HN 0.885 nan 8.310 nan 0.000 0.499 211 T N 0.500 114.702 114.554 -0.587 0.000 2.900 211 T HA 0.404 4.770 4.350 0.026 0.000 0.307 211 T C -0.410 174.353 174.700 0.105 0.000 1.065 211 T CA -0.239 61.651 62.100 -0.349 0.000 1.105 211 T CB 0.375 68.864 68.868 -0.631 0.000 0.979 211 T HN 0.549 nan 8.240 nan 0.000 0.544 212 W N 2.205 123.503 121.300 -0.004 0.000 3.047 212 W HA 0.496 5.174 4.660 0.030 0.000 0.341 212 W C -0.490 176.129 176.519 0.167 0.000 1.225 212 W CA -1.638 55.764 57.345 0.097 0.000 1.150 212 W CB 1.618 31.124 29.460 0.077 0.000 1.470 212 W HN 0.923 nan 8.180 nan 0.000 0.578 213 I N 0.685 121.139 120.570 -0.193 0.000 3.060 213 I HA 0.506 4.692 4.170 0.026 0.000 0.285 213 I C 1.141 177.326 176.117 0.113 0.000 1.190 213 I CA 0.944 62.210 61.300 -0.057 0.000 1.363 213 I CB 0.154 38.024 38.000 -0.217 0.000 1.396 213 I HN 0.755 nan 8.210 nan 0.000 0.607 214 G N 2.209 111.045 108.800 0.060 0.000 2.198 214 G HA2 -0.044 3.931 3.960 0.026 0.000 0.260 214 G HA3 -0.044 3.931 3.960 0.026 0.000 0.260 214 G C 0.951 175.847 174.900 -0.006 0.000 1.025 214 G CA 0.343 45.470 45.100 0.045 0.000 0.769 214 G HN 2.251 nan 8.290 nan 0.000 0.507 215 G N -1.578 107.167 108.800 -0.092 0.000 2.249 215 G HA2 0.104 4.079 3.960 0.026 0.000 0.273 215 G HA3 0.104 4.079 3.960 0.026 0.000 0.273 215 G C 0.772 175.543 174.900 -0.214 0.000 1.036 215 G CA 1.569 46.392 45.100 -0.463 0.000 0.824 215 G HN 2.417 nan 8.290 nan 0.000 0.504 216 S N -1.337 114.449 115.700 0.144 0.000 2.776 216 S HA 0.938 5.423 4.470 0.026 0.000 0.306 216 S C 0.016 174.789 174.600 0.289 0.000 1.114 216 S CA 0.460 58.782 58.200 0.203 0.000 0.973 216 S CB 2.466 65.780 63.200 0.190 0.000 1.250 216 S HN 1.689 nan 8.310 nan 0.000 0.549 217 T N -1.788 112.846 114.554 0.132 0.000 2.883 217 T HA 0.868 5.233 4.350 0.026 0.000 0.301 217 T C -1.047 173.617 174.700 -0.059 0.000 1.158 217 T CA -0.953 61.141 62.100 -0.010 0.000 1.007 217 T CB 1.619 70.377 68.868 -0.182 0.000 1.186 217 T HN 0.892 nan 8.240 nan 0.000 0.499 218 R N -0.104 120.339 120.500 -0.095 0.000 2.712 218 R HA 0.707 5.062 4.340 0.026 0.000 0.272 218 R C -1.395 174.875 176.300 -0.051 0.000 1.032 218 R CA -0.891 55.111 56.100 -0.164 0.000 0.874 218 R CB 1.798 31.840 30.300 -0.429 0.000 1.256 218 R HN 0.732 nan 8.270 nan 0.000 0.468 219 S N 1.459 117.112 115.700 -0.078 0.000 2.433 219 S HA 0.745 5.230 4.470 0.026 0.000 0.310 219 S C -0.315 174.229 174.600 -0.092 0.000 1.097 219 S CA -0.643 57.561 58.200 0.006 0.000 1.103 219 S CB 0.114 63.329 63.200 0.024 0.000 0.992 219 S HN 0.471 nan 8.310 nan 0.000 0.469 220 I N 1.077 121.579 120.570 -0.115 0.000 3.264 220 I HA 0.793 4.978 4.170 0.026 0.000 0.315 220 I C -0.659 175.424 176.117 -0.056 0.000 1.154 220 I CA -0.945 60.246 61.300 -0.182 0.000 0.962 220 I CB 2.075 39.860 38.000 -0.359 0.000 1.265 220 I HN 0.420 nan 8.210 nan 0.000 0.463 221 S N 0.068 115.730 115.700 -0.064 0.000 2.568 221 S HA 0.986 5.472 4.470 0.026 0.000 0.293 221 S C -0.330 174.165 174.600 -0.174 0.000 1.089 221 S CA -0.321 57.885 58.200 0.010 0.000 0.945 221 S CB 1.787 65.041 63.200 0.089 0.000 1.077 221 S HN 1.331 nan 8.310 nan 0.000 0.485 222 G N 0.283 109.055 108.800 -0.045 0.000 2.347 222 G HA2 0.287 4.263 3.960 0.026 0.000 0.303 222 G HA3 0.287 4.263 3.960 0.026 0.000 0.303 222 G C 0.343 175.393 174.900 0.249 0.000 1.481 222 G CA -0.010 44.988 45.100 -0.170 0.000 0.914 222 G HN 0.748 nan 8.290 nan 0.000 0.638 223 T N -1.626 113.104 114.554 0.294 0.000 2.977 223 T HA -0.099 4.267 4.350 0.026 0.000 0.271 223 T C 2.571 177.357 174.700 0.143 0.000 1.105 223 T CA 2.393 64.628 62.100 0.226 0.000 1.116 223 T CB -0.421 68.543 68.868 0.161 0.000 0.878 223 T HN 1.463 nan 8.240 nan 0.000 0.509 224 S N 1.505 117.280 115.700 0.124 0.000 2.419 224 S HA -0.082 4.403 4.470 0.026 0.000 0.235 224 S C 1.787 176.434 174.600 0.078 0.000 1.019 224 S CA 1.146 59.415 58.200 0.115 0.000 0.982 224 S CB -0.560 62.755 63.200 0.192 0.000 0.789 224 S HN 0.379 nan 8.310 nan 0.000 0.490 225 M N 1.446 121.118 119.600 0.120 0.000 2.486 225 M HA 0.447 4.943 4.480 0.026 0.000 0.264 225 M C 2.377 178.826 176.300 0.248 0.000 1.125 225 M CA 0.815 56.214 55.300 0.166 0.000 1.144 225 M CB -0.863 31.857 32.600 0.199 0.000 1.353 225 M HN 0.408 nan 8.290 nan 0.000 0.466 226 A N -0.567 122.380 122.820 0.211 0.000 1.897 226 A HA -0.102 4.233 4.320 0.026 0.000 0.215 226 A C 2.240 179.925 177.584 0.168 0.000 1.181 226 A CA 2.061 54.209 52.037 0.185 0.000 0.620 226 A CB -1.187 17.892 19.000 0.131 0.000 0.821 226 A HN 0.426 nan 8.150 nan 0.000 0.443 227 T N 1.014 115.639 114.554 0.118 0.000 2.635 227 T HA -0.108 4.258 4.350 0.026 0.000 0.267 227 T C -0.259 174.484 174.700 0.071 0.000 1.040 227 T CA 1.877 64.026 62.100 0.082 0.000 1.156 227 T CB -1.194 67.715 68.868 0.069 0.000 0.863 227 T HN 0.499 nan 8.240 nan 0.000 0.430 228 P HA -0.090 nan 4.420 nan 0.000 0.223 228 P C 1.163 178.425 177.300 -0.063 0.000 1.151 228 P CA 1.175 64.261 63.100 -0.023 0.000 0.787 228 P CB -0.203 31.453 31.700 -0.074 0.000 0.788 229 H N -0.278 118.761 119.070 -0.051 0.000 2.353 229 H HA -0.049 4.521 4.556 0.024 0.000 0.300 229 H C 2.033 177.340 175.328 -0.034 0.000 1.090 229 H CA 1.262 57.262 56.048 -0.080 0.000 1.327 229 H CB -0.560 29.140 29.762 -0.103 0.000 1.383 229 H HN -0.004 nan 8.280 nan 0.000 0.508 230 V N 1.066 121.058 119.914 0.130 0.000 2.358 230 V HA -0.203 3.933 4.120 0.026 0.000 0.246 230 V C 2.826 178.966 176.094 0.076 0.000 1.047 230 V CA 1.360 63.719 62.300 0.098 0.000 1.035 230 V CB -0.892 30.983 31.823 0.087 0.000 0.658 230 V HN 0.441 nan 8.190 nan 0.000 0.452 231 A N 0.668 123.521 122.820 0.055 0.000 1.877 231 A HA -0.107 4.228 4.320 0.026 0.000 0.216 231 A C 2.432 180.036 177.584 0.034 0.000 1.186 231 A CA 2.022 54.085 52.037 0.044 0.000 0.620 231 A CB -1.288 17.732 19.000 0.033 0.000 0.822 231 A HN 0.516 nan 8.150 nan 0.000 0.443 232 G N -0.314 108.488 108.800 0.003 0.000 2.418 232 G HA2 -0.141 3.834 3.960 0.026 0.000 0.217 232 G HA3 -0.141 3.834 3.960 0.026 0.000 0.217 232 G C 1.488 176.419 174.900 0.052 0.000 1.158 232 G CA 1.210 46.305 45.100 -0.008 0.000 0.771 232 G HN 0.493 nan 8.290 nan 0.000 0.545 233 L N 1.449 122.710 121.223 0.063 0.000 2.046 233 L HA 0.121 4.476 4.340 0.026 0.000 0.208 233 L C 3.057 180.040 176.870 0.189 0.000 1.077 233 L CA 2.188 57.103 54.840 0.125 0.000 0.747 233 L CB -0.812 41.317 42.059 0.117 0.000 0.896 233 L HN 0.235 nan 8.230 nan 0.000 0.432 234 A N -0.375 122.524 122.820 0.132 0.000 1.883 234 A HA -0.165 4.170 4.320 0.026 0.000 0.217 234 A C 2.473 180.109 177.584 0.086 0.000 1.186 234 A CA 2.156 54.258 52.037 0.109 0.000 0.624 234 A CB -1.303 17.747 19.000 0.084 0.000 0.822 234 A HN 0.604 nan 8.150 nan 0.000 0.444 235 A N -1.431 121.437 122.820 0.080 0.000 1.902 235 A HA -0.139 4.196 4.320 0.026 0.000 0.217 235 A C 2.162 179.788 177.584 0.070 0.000 1.181 235 A CA 1.753 53.822 52.037 0.052 0.000 0.623 235 A CB -0.920 18.097 19.000 0.028 0.000 0.818 235 A HN 0.836 nan 8.150 nan 0.000 0.443 236 Y N 0.534 120.828 120.300 -0.010 0.000 2.128 236 Y HA -0.192 4.375 4.550 0.029 0.000 0.284 236 Y C 1.897 177.794 175.900 -0.005 0.000 1.154 236 Y CA 2.061 60.159 58.100 -0.004 0.000 1.149 236 Y CB -0.291 38.179 38.460 0.016 0.000 0.976 236 Y HN 0.210 nan 8.280 nan 0.000 0.505 237 L N -0.590 120.662 121.223 0.048 0.000 2.141 237 L HA -0.210 4.145 4.340 0.026 0.000 0.209 237 L C 2.441 179.208 176.870 -0.172 0.000 1.094 237 L CA 1.362 56.145 54.840 -0.094 0.000 0.763 237 L CB -0.436 41.637 42.059 0.023 0.000 0.908 237 L HN 0.340 nan 8.230 nan 0.000 0.437 238 M N -0.599 118.939 119.600 -0.104 0.000 2.132 238 M HA -0.151 4.345 4.480 0.026 0.000 0.263 238 M C 2.452 178.686 176.300 -0.111 0.000 1.065 238 M CA 2.196 57.436 55.300 -0.100 0.000 1.122 238 M CB -0.604 31.967 32.600 -0.049 0.000 1.365 238 M HN 0.374 nan 8.290 nan 0.000 0.411 239 T N -0.493 113.990 114.554 -0.119 0.000 2.759 239 T HA -0.128 4.237 4.350 0.026 0.000 0.269 239 T C 1.684 176.287 174.700 -0.162 0.000 1.042 239 T CA 1.104 63.128 62.100 -0.126 0.000 1.140 239 T CB -0.791 68.005 68.868 -0.119 0.000 0.864 239 T HN 0.365 nan 8.240 nan 0.000 0.455 240 L N 0.871 121.948 121.223 -0.243 0.000 2.456 240 L HA 0.195 4.550 4.340 0.026 0.000 0.224 240 L C 2.226 179.006 176.870 -0.150 0.000 1.148 240 L CA 0.750 55.457 54.840 -0.221 0.000 0.825 240 L CB -0.886 40.991 42.059 -0.302 0.000 0.937 240 L HN 0.691 nan 8.230 nan 0.000 0.450 241 G N -0.389 108.324 108.800 -0.145 0.000 2.148 241 G HA2 -0.272 3.704 3.960 0.026 0.000 0.254 241 G HA3 -0.272 3.704 3.960 0.026 0.000 0.254 241 G C 1.017 175.827 174.900 -0.149 0.000 0.981 241 G CA 0.307 45.335 45.100 -0.119 0.000 0.670 241 G HN 0.234 nan 8.290 nan 0.000 0.528 242 K N -0.589 119.678 120.400 -0.221 0.000 2.296 242 K HA 0.133 4.469 4.320 0.026 0.000 0.200 242 K C 1.186 177.479 176.600 -0.513 0.000 1.048 242 K CA 1.389 57.476 56.287 -0.333 0.000 0.966 242 K CB 0.249 32.510 32.500 -0.398 0.000 0.754 242 K HN 0.515 nan 8.250 nan 0.000 0.466 243 T N -0.490 113.823 114.554 -0.402 0.000 2.665 243 T HA 0.280 4.645 4.350 0.026 0.000 0.303 243 T C -1.375 173.234 174.700 -0.152 0.000 1.334 243 T CA -0.543 61.366 62.100 -0.319 0.000 1.011 243 T CB 1.664 70.259 68.868 -0.455 0.000 1.573 243 T HN 0.227 nan 8.240 nan 0.000 0.492 244 T N -1.063 113.442 114.554 -0.082 0.000 2.864 244 T HA 0.757 5.122 4.350 0.026 0.000 0.289 244 T C 1.494 176.187 174.700 -0.011 0.000 1.082 244 T CA -0.001 62.075 62.100 -0.040 0.000 1.009 244 T CB 1.022 69.875 68.868 -0.024 0.000 1.234 244 T HN 0.796 nan 8.240 nan 0.000 0.526 245 A N 0.514 123.335 122.820 0.001 0.000 1.908 245 A HA 0.222 4.558 4.320 0.026 0.000 0.218 245 A C 2.498 180.095 177.584 0.021 0.000 1.181 245 A CA 2.033 54.080 52.037 0.016 0.000 0.627 245 A CB -1.519 17.492 19.000 0.018 0.000 0.818 245 A HN 1.351 nan 8.150 nan 0.000 0.445 246 A N -0.312 122.518 122.820 0.016 0.000 2.066 246 A HA 0.065 4.400 4.320 0.026 0.000 0.218 246 A C 2.191 179.795 177.584 0.033 0.000 1.157 246 A CA 1.947 53.996 52.037 0.021 0.000 0.670 246 A CB -0.450 18.559 19.000 0.015 0.000 0.804 246 A HN 0.982 nan 8.150 nan 0.000 0.453 247 S N -1.959 113.763 115.700 0.037 0.000 2.540 247 S HA 0.489 4.975 4.470 0.026 0.000 0.222 247 S C 1.743 176.402 174.600 0.098 0.000 1.008 247 S CA 0.622 58.859 58.200 0.062 0.000 0.939 247 S CB 0.084 63.316 63.200 0.054 0.000 0.865 247 S HN 0.645 nan 8.310 nan 0.000 0.499 248 A N 1.161 124.028 122.820 0.078 0.000 1.933 248 A HA -0.061 4.274 4.320 0.026 0.000 0.218 248 A C 2.380 180.058 177.584 0.156 0.000 1.175 248 A CA 1.382 53.486 52.037 0.112 0.000 0.628 248 A CB -1.469 17.573 19.000 0.070 0.000 0.814 248 A HN 0.677 nan 8.150 nan 0.000 0.444 249 c N -0.577 118.089 118.600 0.111 0.000 2.432 249 c HA -0.074 4.512 4.570 0.026 0.000 0.277 249 c C 2.858 177.013 174.090 0.109 0.000 1.249 249 c CA 1.316 57.705 56.329 0.101 0.000 1.725 249 c CB -1.298 41.254 42.510 0.070 0.000 2.028 249 c HN 0.646 nan 8.230 nan 0.000 0.477 250 R N -1.345 119.219 120.500 0.107 0.000 2.091 250 R HA -0.160 4.196 4.340 0.026 0.000 0.238 250 R C 2.226 178.597 176.300 0.118 0.000 1.136 250 R CA 2.222 58.381 56.100 0.098 0.000 0.959 250 R CB -0.719 29.635 30.300 0.090 0.000 0.856 250 R HN 0.784 nan 8.270 nan 0.000 0.437 251 Y N 1.207 121.536 120.300 0.048 0.000 2.145 251 Y HA -0.184 4.382 4.550 0.025 0.000 0.286 251 Y C 1.999 177.939 175.900 0.068 0.000 1.145 251 Y CA 1.517 59.648 58.100 0.053 0.000 1.148 251 Y CB -0.146 38.343 38.460 0.048 0.000 0.981 251 Y HN -0.048 nan 8.280 nan 0.000 0.507 252 I N 0.029 120.723 120.570 0.206 0.000 2.226 252 I HA -0.358 3.828 4.170 0.026 0.000 0.245 252 I C 2.661 178.811 176.117 0.054 0.000 1.100 252 I CA 1.272 62.654 61.300 0.136 0.000 1.374 252 I CB -0.717 37.387 38.000 0.174 0.000 1.057 252 I HN 0.357 nan 8.210 nan 0.000 0.413 253 A N 0.433 123.287 122.820 0.055 0.000 1.902 253 A HA -0.247 4.088 4.320 0.026 0.000 0.217 253 A C 1.941 179.526 177.584 0.002 0.000 1.181 253 A CA 2.089 54.152 52.037 0.044 0.000 0.623 253 A CB -0.627 18.404 19.000 0.051 0.000 0.818 253 A HN 0.335 nan 8.150 nan 0.000 0.443 254 D N -0.400 119.969 120.400 -0.051 0.000 2.149 254 D HA -0.116 4.539 4.640 0.026 0.000 0.198 254 D C 1.975 178.207 176.300 -0.114 0.000 0.990 254 D CA 2.088 56.032 54.000 -0.093 0.000 0.839 254 D CB -0.394 40.309 40.800 -0.162 0.000 0.948 254 D HN 0.629 nan 8.370 nan 0.000 0.460 255 T N -2.555 111.893 114.554 -0.175 0.000 3.105 255 T HA 0.542 4.907 4.350 0.026 0.000 0.253 255 T C 0.721 175.481 174.700 0.101 0.000 1.047 255 T CA -0.167 61.866 62.100 -0.111 0.000 0.944 255 T CB 0.216 68.899 68.868 -0.309 0.000 1.016 255 T HN 0.092 nan 8.240 nan 0.000 0.544 256 A N 1.764 124.642 122.820 0.096 0.000 2.406 256 A HA 0.413 4.749 4.320 0.026 0.000 0.243 256 A C 0.212 177.877 177.584 0.136 0.000 1.082 256 A CA -0.575 51.561 52.037 0.164 0.000 0.786 256 A CB -0.304 18.767 19.000 0.118 0.000 1.029 256 A HN 0.603 nan 8.150 nan 0.000 0.495 257 N N 0.514 119.265 118.700 0.085 0.000 2.468 257 N HA 0.239 4.995 4.740 0.026 0.000 0.265 257 N C -0.643 174.865 175.510 -0.004 0.000 1.199 257 N CA 0.476 53.501 53.050 -0.041 0.000 0.928 257 N CB 0.436 38.847 38.487 -0.127 0.000 1.059 257 N HN 0.505 nan 8.380 nan 0.000 0.467 258 K N 1.170 121.560 120.400 -0.016 0.000 2.244 258 K HA 0.387 4.722 4.320 0.026 0.000 0.260 258 K C 0.601 177.186 176.600 -0.025 0.000 0.951 258 K CA -0.711 55.571 56.287 -0.008 0.000 0.826 258 K CB 1.833 34.333 32.500 -0.001 0.000 1.108 258 K HN 0.697 nan 8.250 nan 0.000 0.433 259 G N 2.385 111.167 108.800 -0.031 0.000 2.153 259 G HA2 -0.234 3.742 3.960 0.026 0.000 0.252 259 G HA3 -0.234 3.742 3.960 0.026 0.000 0.252 259 G C 0.095 174.965 174.900 -0.050 0.000 0.994 259 G CA 0.275 45.350 45.100 -0.041 0.000 0.698 259 G HN 0.746 nan 8.290 nan 0.000 0.521 260 D N -0.328 120.038 120.400 -0.058 0.000 2.360 260 D HA 0.187 4.842 4.640 0.026 0.000 0.210 260 D C 1.496 177.751 176.300 -0.075 0.000 1.047 260 D CA 0.167 54.132 54.000 -0.059 0.000 0.854 260 D CB 0.441 41.209 40.800 -0.054 0.000 0.936 260 D HN 0.470 nan 8.370 nan 0.000 0.514 261 L N 1.088 122.243 121.223 -0.112 0.000 2.357 261 L HA 0.258 4.613 4.340 0.026 0.000 0.273 261 L C 0.824 177.607 176.870 -0.144 0.000 1.080 261 L CA -0.519 54.226 54.840 -0.158 0.000 0.803 261 L CB 1.481 43.364 42.059 -0.294 0.000 1.174 261 L HN -0.132 nan 8.230 nan 0.000 0.443 262 S N 0.561 116.184 115.700 -0.129 0.000 2.651 262 S HA 0.326 4.812 4.470 0.026 0.000 0.291 262 S C 0.334 174.860 174.600 -0.124 0.000 1.141 262 S CA -0.645 57.492 58.200 -0.105 0.000 1.027 262 S CB 1.411 64.566 63.200 -0.075 0.000 1.043 262 S HN 0.731 nan 8.310 nan 0.000 0.530 263 N N -0.290 118.351 118.700 -0.099 0.000 2.721 263 N HA -0.130 4.625 4.740 0.026 0.000 0.249 263 N C -0.905 174.528 175.510 -0.128 0.000 1.072 263 N CA 0.433 53.422 53.050 -0.100 0.000 0.710 263 N CB -1.439 36.995 38.487 -0.089 0.000 0.993 263 N HN 0.659 nan 8.380 nan 0.000 0.547 264 I N 1.221 121.709 120.570 -0.136 0.000 2.337 264 I HA 0.259 4.445 4.170 0.026 0.000 0.291 264 I C -1.473 174.595 176.117 -0.082 0.000 1.046 264 I CA -1.672 59.548 61.300 -0.133 0.000 1.324 264 I CB 0.306 38.205 38.000 -0.168 0.000 1.409 264 I HN 0.037 nan 8.210 nan 0.000 0.494 265 P HA 0.035 nan 4.420 nan 0.000 0.268 265 P C -0.172 177.151 177.300 0.039 0.000 1.205 265 P CA -0.295 62.747 63.100 -0.096 0.000 0.771 265 P CB 0.310 31.816 31.700 -0.324 0.000 0.858 266 F N 2.302 122.221 119.950 -0.051 0.000 2.604 266 F HA 0.195 4.737 4.527 0.025 0.000 0.393 266 F C 1.633 177.446 175.800 0.021 0.000 1.043 266 F CA 2.267 60.260 58.000 -0.012 0.000 1.227 266 F CB -0.312 38.681 39.000 -0.012 0.000 1.016 266 F HN 0.671 nan 8.300 nan 0.000 0.556 267 G N 2.807 111.422 108.800 -0.309 0.000 2.176 267 G HA2 -0.220 3.756 3.960 0.026 0.000 0.232 267 G HA3 -0.220 3.756 3.960 0.026 0.000 0.232 267 G C 0.219 175.111 174.900 -0.013 0.000 0.986 267 G CA 0.032 45.050 45.100 -0.138 0.000 0.643 267 G HN 0.830 nan 8.290 nan 0.000 0.522 268 T N 1.481 116.049 114.554 0.024 0.000 2.824 268 T HA 0.586 4.952 4.350 0.026 0.000 0.280 268 T C 0.732 175.492 174.700 0.101 0.000 0.995 268 T CA 0.128 62.302 62.100 0.125 0.000 1.009 268 T CB 2.183 71.190 68.868 0.232 0.000 0.955 268 T HN 1.361 nan 8.240 nan 0.000 0.452 269 V N 2.166 122.170 119.914 0.150 0.000 2.788 269 V HA 0.210 4.345 4.120 0.026 0.000 0.307 269 V C 0.394 176.584 176.094 0.160 0.000 1.069 269 V CA -0.385 61.995 62.300 0.132 0.000 1.173 269 V CB -0.008 31.902 31.823 0.144 0.000 0.925 269 V HN 0.961 nan 8.190 nan 0.000 0.492 270 N N 4.122 122.852 118.700 0.051 0.000 3.091 270 N HA 0.575 5.330 4.740 0.026 0.000 0.255 270 N C -1.113 174.409 175.510 0.020 0.000 1.204 270 N CA -0.467 52.570 53.050 -0.022 0.000 0.990 270 N CB 0.156 38.605 38.487 -0.064 0.000 1.260 270 N HN 0.786 nan 8.380 nan 0.000 0.502 271 L N 2.547 123.835 121.223 0.108 0.000 2.438 271 L HA 0.503 4.858 4.340 0.026 0.000 0.270 271 L C -1.319 175.664 176.870 0.188 0.000 0.972 271 L CA -0.977 53.940 54.840 0.129 0.000 0.831 271 L CB 2.006 44.149 42.059 0.140 0.000 1.273 271 L HN 0.259 nan 8.230 nan 0.000 0.405 272 L N 3.259 124.560 121.223 0.129 0.000 2.325 272 L HA 0.769 5.125 4.340 0.026 0.000 0.281 272 L C 0.280 177.246 176.870 0.161 0.000 1.004 272 L CA -0.170 54.759 54.840 0.148 0.000 0.823 272 L CB 1.666 43.775 42.059 0.083 0.000 1.236 272 L HN 0.692 nan 8.230 nan 0.000 0.415 273 A N 4.344 127.265 122.820 0.167 0.000 2.567 273 A HA 0.274 4.609 4.320 0.026 0.000 0.240 273 A C -1.157 176.575 177.584 0.248 0.000 1.053 273 A CA 0.616 52.759 52.037 0.177 0.000 0.755 273 A CB -0.438 18.644 19.000 0.136 0.000 0.978 273 A HN 0.808 nan 8.150 nan 0.000 0.507 274 Y N 2.090 122.449 120.300 0.098 0.000 2.442 274 Y HA 0.307 4.872 4.550 0.025 0.000 0.330 274 Y C 0.585 176.578 175.900 0.154 0.000 1.100 274 Y CA -0.993 57.175 58.100 0.114 0.000 1.034 274 Y CB 1.112 39.629 38.460 0.095 0.000 1.285 274 Y HN 0.824 nan 8.280 nan 0.000 0.440 275 N N 2.775 121.377 118.700 -0.165 0.000 2.467 275 N HA -0.066 4.690 4.740 0.026 0.000 0.184 275 N C -0.187 175.161 175.510 -0.270 0.000 1.106 275 N CA 0.673 53.659 53.050 -0.106 0.000 0.892 275 N CB -0.211 38.271 38.487 -0.007 0.000 0.969 275 N HN 0.849 nan 8.380 nan 0.000 0.454 276 N N -0.797 117.244 118.700 -1.098 0.000 2.696 276 N HA -0.289 4.466 4.740 0.026 0.000 0.249 276 N C -1.244 174.192 175.510 -0.123 0.000 1.090 276 N CA 0.244 52.862 53.050 -0.720 0.000 0.716 276 N CB -1.165 37.147 38.487 -0.291 0.000 1.020 276 N HN 0.521 nan 8.380 nan 0.000 0.548 277 Y N 0.715 120.938 120.300 -0.128 0.000 2.359 277 Y HA 0.442 5.007 4.550 0.024 0.000 0.334 277 Y C 0.201 176.120 175.900 0.031 0.000 1.058 277 Y CA 0.146 58.266 58.100 0.033 0.000 1.244 277 Y CB 0.475 39.000 38.460 0.109 0.000 1.187 277 Y HN 0.188 nan 8.280 nan 0.000 0.510 278 Q N 5.586 125.034 119.800 -0.588 0.000 2.400 278 Q HA 0.768 5.123 4.340 0.026 0.000 0.255 278 Q C 0.086 175.536 176.000 -0.917 0.000 1.008 278 Q CA -0.404 55.068 55.803 -0.552 0.000 0.841 278 Q CB 0.601 nan 28.738 nan 0.000 1.220 278 Q HN 1.178 nan 8.270 nan 0.000 0.474 279 A N 0.000 122.292 122.820 -0.881 0.000 2.254 279 A HA 0.000 4.336 4.320 0.026 0.000 0.244 279 A CA 0.000 51.688 52.037 -0.582 0.000 0.836 279 A CB 0.000 18.803 19.000 -0.328 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486