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 2dxw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVLYFIGLGL YDERDITVKG LEIAKKCDYV FAEFYTSLMA GTTLGRIQKL DATA SEQUENCE IGKKIRVLSR EDVELNFENI VLPLAKENDV AFLTPGDPLV ATTHAELRIR DATA SEQUENCE AKRAGVESYV IHAPSIYSAV GITGLHIYKF GKSATVAYPE GNWFPTSYYD DATA SEQUENCE VIKENAERGL HTLLFLDIKA EKRMYMTANE AMELLLKVED MKKGGVFTDD DATA SEQUENCE TLVVVLARAG SLNPTIRAGY VKDLIREDFG DPPHILIVPG KLHIVEAEYL DATA SEQUENCE VEIAGAPREI LRVNV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 V N 1.463 121.367 119.914 -0.017 0.000 3.147 2 V HA 0.739 4.859 4.120 0.000 0.000 0.306 2 V C -2.210 173.809 176.094 -0.125 0.000 1.209 2 V CA -0.687 61.564 62.300 -0.081 0.000 1.023 2 V CB 2.590 34.285 31.823 -0.214 0.000 1.059 2 V HN 0.246 nan 8.190 nan 0.000 0.435 3 L N 4.994 126.133 121.223 -0.140 0.000 2.356 3 L HA 0.720 5.061 4.340 0.000 0.000 0.277 3 L C -1.775 175.011 176.870 -0.139 0.000 0.996 3 L CA -0.084 54.687 54.840 -0.115 0.000 0.822 3 L CB 1.665 43.674 42.059 -0.083 0.000 1.256 3 L HN 0.657 nan 8.230 nan 0.000 0.413 4 Y N 4.600 124.933 120.300 0.054 0.000 2.352 4 Y HA 0.542 5.092 4.550 0.000 0.000 0.339 4 Y C -0.784 175.117 175.900 0.003 0.000 0.992 4 Y CA -0.251 57.919 58.100 0.117 0.000 1.100 4 Y CB 1.556 40.069 38.460 0.088 0.000 1.192 4 Y HN 0.418 nan 8.280 nan 0.000 0.458 5 F N 4.509 124.634 119.950 0.291 0.000 2.361 5 F HA 0.503 5.030 4.527 0.000 0.000 0.364 5 F C -0.226 175.633 175.800 0.098 0.000 1.120 5 F CA -0.621 57.496 58.000 0.195 0.000 1.102 5 F CB 0.543 39.622 39.000 0.132 0.000 1.183 5 F HN 0.201 nan 8.300 nan 0.000 0.476 6 I N 2.976 123.632 120.570 0.143 0.000 2.418 6 I HA 0.429 4.599 4.170 0.000 0.000 0.287 6 I C 0.532 176.644 176.117 -0.009 0.000 1.008 6 I CA -0.804 60.529 61.300 0.055 0.000 1.104 6 I CB 1.687 39.698 38.000 0.017 0.000 1.264 6 I HN 0.628 nan 8.210 nan 0.000 0.438 7 G N 5.419 114.226 108.800 0.010 0.000 2.444 7 G HA2 0.467 4.427 3.960 0.000 0.000 0.268 7 G HA3 0.467 4.427 3.960 0.000 0.000 0.268 7 G C 0.445 175.349 174.900 0.008 0.000 1.203 7 G CA -0.404 44.698 45.100 0.004 0.000 0.835 7 G HN 0.685 nan 8.290 nan 0.000 0.543 8 L N 1.470 122.697 121.223 0.007 0.000 2.616 8 L HA 0.331 4.671 4.340 0.000 0.000 0.229 8 L C 1.496 178.399 176.870 0.055 0.000 1.110 8 L CA 0.612 55.472 54.840 0.034 0.000 0.884 8 L CB -0.551 41.545 42.059 0.061 0.000 1.115 8 L HN 0.973 nan 8.230 nan 0.000 0.481 9 G N 0.017 108.853 108.800 0.060 0.000 2.660 9 G HA2 -0.239 3.721 3.960 0.000 0.000 0.247 9 G HA3 -0.239 3.721 3.960 0.000 0.000 0.247 9 G C 0.193 175.146 174.900 0.090 0.000 1.328 9 G CA -0.292 44.853 45.100 0.075 0.000 0.884 9 G HN -0.004 nan 8.290 nan 0.000 0.531 10 L N -1.582 119.704 121.223 0.105 0.000 2.072 10 L HA 0.130 4.470 4.340 0.000 0.000 0.205 10 L C 2.291 179.279 176.870 0.197 0.000 1.079 10 L CA 2.195 57.114 54.840 0.131 0.000 0.752 10 L CB -0.235 41.892 42.059 0.114 0.000 0.906 10 L HN 0.621 nan 8.230 nan 0.000 0.436 11 Y N -0.383 119.932 120.300 0.025 0.000 2.846 11 Y HA 0.120 4.670 4.550 0.000 0.000 0.258 11 Y C 0.117 176.021 175.900 0.007 0.000 1.077 11 Y CA -0.428 57.680 58.100 0.013 0.000 1.270 11 Y CB 0.550 39.016 38.460 0.010 0.000 1.476 11 Y HN 0.307 nan 8.280 nan 0.000 0.460 12 D N -0.911 119.492 120.400 0.006 0.000 2.614 12 D HA 0.136 4.776 4.640 0.000 0.000 0.264 12 D C 0.738 177.029 176.300 -0.015 0.000 1.092 12 D CA -0.155 53.783 54.000 -0.103 0.000 1.071 12 D CB 0.245 40.998 40.800 -0.079 0.000 1.443 12 D HN 0.096 nan 8.370 nan 0.000 0.528 13 E N 0.488 120.669 120.200 -0.030 0.000 2.267 13 E HA -0.255 4.095 4.350 0.000 0.000 0.197 13 E C 1.013 177.623 176.600 0.016 0.000 0.998 13 E CA 0.984 57.383 56.400 -0.002 0.000 0.830 13 E CB -0.265 29.426 29.700 -0.015 0.000 0.751 13 E HN 0.513 nan 8.360 nan 0.000 0.491 14 R N 0.466 120.980 120.500 0.024 0.000 2.313 14 R HA 0.046 4.386 4.340 0.000 0.000 0.199 14 R C 0.631 176.956 176.300 0.042 0.000 0.958 14 R CA 0.498 56.616 56.100 0.030 0.000 1.047 14 R CB 0.187 30.506 30.300 0.033 0.000 0.955 14 R HN 0.131 nan 8.270 nan 0.000 0.481 15 D N 0.851 121.283 120.400 0.053 0.000 2.349 15 D HA 0.004 4.644 4.640 0.000 0.000 0.224 15 D C 0.680 177.010 176.300 0.050 0.000 1.029 15 D CA 0.290 54.327 54.000 0.061 0.000 0.879 15 D CB 0.282 41.132 40.800 0.083 0.000 0.906 15 D HN 0.241 nan 8.370 nan 0.000 0.528 16 I N 1.719 122.312 120.570 0.039 0.000 2.638 16 I HA -0.016 4.154 4.170 0.000 0.000 0.286 16 I C 0.718 176.851 176.117 0.027 0.000 1.088 16 I CA -0.256 61.062 61.300 0.031 0.000 1.397 16 I CB 0.913 38.924 38.000 0.018 0.000 1.414 16 I HN -0.081 nan 8.210 nan 0.000 0.566 17 T N 3.298 117.869 114.554 0.028 0.000 2.868 17 T HA 0.155 4.505 4.350 0.000 0.000 0.292 17 T C 1.224 175.930 174.700 0.009 0.000 1.028 17 T CA -0.810 61.306 62.100 0.026 0.000 1.059 17 T CB 1.540 70.432 68.868 0.039 0.000 0.991 17 T HN 0.438 nan 8.240 nan 0.000 0.531 18 V N 1.802 121.721 119.914 0.008 0.000 2.332 18 V HA -0.170 3.950 4.120 0.000 0.000 0.248 18 V C 2.836 178.920 176.094 -0.017 0.000 1.055 18 V CA 2.304 64.602 62.300 -0.004 0.000 1.038 18 V CB -0.941 30.881 31.823 -0.001 0.000 0.651 18 V HN 1.047 nan 8.190 nan 0.000 0.450 19 K N 0.273 120.666 120.400 -0.012 0.000 2.032 19 K HA -0.173 4.147 4.320 0.000 0.000 0.209 19 K C 2.179 178.742 176.600 -0.061 0.000 1.048 19 K CA 1.852 58.122 56.287 -0.028 0.000 0.927 19 K CB -0.682 31.816 32.500 -0.003 0.000 0.712 19 K HN 0.475 nan 8.250 nan 0.000 0.441 20 G N 1.564 110.339 108.800 -0.041 0.000 2.418 20 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 20 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 20 G C 1.413 176.267 174.900 -0.077 0.000 1.158 20 G CA 0.890 45.953 45.100 -0.062 0.000 0.771 20 G HN 0.322 nan 8.290 nan 0.000 0.545 21 L N 0.793 121.986 121.223 -0.050 0.000 2.027 21 L HA 0.036 4.376 4.340 0.000 0.000 0.206 21 L C 2.648 179.478 176.870 -0.067 0.000 1.074 21 L CA 2.111 56.922 54.840 -0.047 0.000 0.745 21 L CB -0.753 41.290 42.059 -0.027 0.000 0.898 21 L HN 0.382 nan 8.230 nan 0.000 0.433 22 E N -0.459 119.699 120.200 -0.070 0.000 2.153 22 E HA -0.214 4.136 4.350 0.000 0.000 0.194 22 E C 2.265 178.795 176.600 -0.117 0.000 0.988 22 E CA 1.531 57.884 56.400 -0.077 0.000 0.811 22 E CB -0.186 29.477 29.700 -0.063 0.000 0.746 22 E HN 0.586 nan 8.360 nan 0.000 0.466 23 I N 1.012 121.475 120.570 -0.178 0.000 2.277 23 I HA -0.164 4.006 4.170 0.000 0.000 0.243 23 I C 2.578 178.544 176.117 -0.252 0.000 1.094 23 I CA 0.655 61.773 61.300 -0.303 0.000 1.393 23 I CB -0.250 37.418 38.000 -0.553 0.000 1.078 23 I HN 0.042 nan 8.210 nan 0.000 0.417 24 A N 0.923 123.633 122.820 -0.183 0.000 1.940 24 A HA -0.235 4.085 4.320 0.000 0.000 0.219 24 A C 2.262 179.802 177.584 -0.073 0.000 1.176 24 A CA 1.638 53.613 52.037 -0.104 0.000 0.631 24 A CB -0.481 18.480 19.000 -0.065 0.000 0.814 24 A HN 0.315 nan 8.150 nan 0.000 0.446 25 K N -0.631 119.724 120.400 -0.074 0.000 2.209 25 K HA -0.086 4.234 4.320 0.000 0.000 0.204 25 K C 1.065 177.629 176.600 -0.060 0.000 1.048 25 K CA 1.123 57.375 56.287 -0.059 0.000 0.940 25 K CB 0.003 32.471 32.500 -0.053 0.000 0.729 25 K HN 0.190 nan 8.250 nan 0.000 0.451 26 K N 0.011 120.370 120.400 -0.069 0.000 2.374 26 K HA 0.111 4.431 4.320 0.000 0.000 0.196 26 K C 0.284 176.860 176.600 -0.039 0.000 1.023 26 K CA 0.020 56.273 56.287 -0.055 0.000 1.103 26 K CB -0.006 32.462 32.500 -0.054 0.000 0.848 26 K HN 0.063 nan 8.250 nan 0.000 0.528 27 C N 1.917 121.198 119.300 -0.033 0.000 2.604 27 C HA 0.137 4.597 4.460 0.000 0.000 0.396 27 C C 1.840 176.795 174.990 -0.059 0.000 1.282 27 C CA -0.577 58.446 59.018 0.009 0.000 2.292 27 C CB 0.570 28.348 27.740 0.062 0.000 2.633 27 C HN 0.477 nan 8.230 nan 0.000 0.620 28 D N -0.299 120.050 120.400 -0.084 0.000 2.162 28 D HA 0.023 4.663 4.640 0.000 0.000 0.203 28 D C -0.335 175.622 176.300 -0.573 0.000 0.967 28 D CA 1.644 55.453 54.000 -0.318 0.000 0.840 28 D CB 0.148 40.763 40.800 -0.309 0.000 0.972 28 D HN 0.609 nan 8.370 nan 0.000 0.482 29 Y N -0.541 119.765 120.300 0.010 0.000 2.477 29 Y HA 0.428 4.978 4.550 0.000 0.000 0.347 29 Y C -0.357 175.519 175.900 -0.040 0.000 0.981 29 Y CA -0.974 57.093 58.100 -0.056 0.000 1.033 29 Y CB 2.369 40.829 38.460 0.000 0.000 1.245 29 Y HN -0.417 nan 8.280 nan 0.000 0.455 30 V N 4.321 124.216 119.914 -0.031 0.000 2.525 30 V HA 0.494 4.614 4.120 0.000 0.000 0.299 30 V C -0.981 175.020 176.094 -0.155 0.000 1.034 30 V CA -0.996 61.305 62.300 0.002 0.000 0.863 30 V CB 1.109 32.932 31.823 0.000 0.000 0.999 30 V HN 0.536 nan 8.190 nan 0.000 0.423 31 F N 2.224 122.254 119.950 0.132 0.000 2.575 31 F HA 0.960 5.487 4.527 0.000 0.000 0.330 31 F C 0.441 176.322 175.800 0.136 0.000 1.056 31 F CA -0.520 57.581 58.000 0.169 0.000 0.964 31 F CB 2.163 41.294 39.000 0.217 0.000 1.258 31 F HN 0.641 nan 8.300 nan 0.000 0.484 32 A N 0.954 123.952 122.820 0.296 0.000 2.601 32 A HA 0.717 5.037 4.320 0.000 0.000 0.291 32 A C -1.817 175.670 177.584 -0.162 0.000 1.075 32 A CA -0.862 51.072 52.037 -0.172 0.000 0.671 32 A CB 1.717 20.542 19.000 -0.291 0.000 1.277 32 A HN 0.741 nan 8.150 nan 0.000 0.417 33 E N -0.690 119.156 120.200 -0.591 0.000 2.293 33 E HA 0.762 5.113 4.350 0.000 0.000 0.270 33 E C -1.518 174.627 176.600 -0.758 0.000 0.879 33 E CA -0.534 55.658 56.400 -0.347 0.000 0.756 33 E CB 1.314 30.898 29.700 -0.193 0.000 1.208 33 E HN 0.355 nan 8.360 nan 0.000 0.428 34 F N 1.940 121.892 119.950 0.003 0.000 2.790 34 F HA 0.238 4.765 4.527 0.000 0.000 0.371 34 F C -0.342 175.515 175.800 0.096 0.000 1.293 34 F CA -0.650 57.353 58.000 0.005 0.000 1.205 34 F CB 0.292 39.321 39.000 0.048 0.000 1.047 34 F HN 0.615 nan 8.300 nan 0.000 0.510 35 Y N -2.773 117.650 120.300 0.205 0.000 2.444 35 Y HA 0.193 4.743 4.550 0.000 0.000 0.252 35 Y C 1.880 177.865 175.900 0.141 0.000 1.091 35 Y CA 0.499 58.708 58.100 0.181 0.000 1.276 35 Y CB -1.066 37.486 38.460 0.152 0.000 1.170 35 Y HN 0.042 nan 8.280 nan 0.000 0.517 36 T N -2.644 111.819 114.554 -0.152 0.000 3.023 36 T HA 0.248 4.598 4.350 0.000 0.000 0.266 36 T C 0.721 175.438 174.700 0.028 0.000 1.093 36 T CA 0.700 62.764 62.100 -0.059 0.000 1.129 36 T CB -0.145 68.591 68.868 -0.221 0.000 0.899 36 T HN 0.252 nan 8.240 nan 0.000 0.491 37 S N -0.701 115.040 115.700 0.069 0.000 2.636 37 S HA 0.598 5.068 4.470 0.000 0.000 0.268 37 S C -2.481 172.195 174.600 0.126 0.000 1.159 37 S CA -0.967 57.296 58.200 0.104 0.000 0.815 37 S CB 1.309 64.553 63.200 0.073 0.000 1.130 37 S HN 0.385 nan 8.310 nan 0.000 0.471 38 L N 2.611 123.873 121.223 0.065 0.000 2.325 38 L HA 0.679 5.019 4.340 0.000 0.000 0.281 38 L C -0.922 175.932 176.870 -0.028 0.000 1.004 38 L CA -0.120 54.696 54.840 -0.040 0.000 0.823 38 L CB 1.115 42.978 42.059 -0.328 0.000 1.236 38 L HN 0.769 nan 8.230 nan 0.000 0.415 39 M N 5.584 125.165 119.600 -0.033 0.000 2.365 39 M HA 0.326 4.806 4.480 0.000 0.000 0.350 39 M C 1.049 177.228 176.300 -0.201 0.000 1.274 39 M CA -0.302 54.958 55.300 -0.066 0.000 1.252 39 M CB 1.374 33.954 32.600 -0.034 0.000 1.297 39 M HN 0.846 nan 8.290 nan 0.000 0.438 40 A N 2.089 124.789 122.820 -0.201 0.000 2.209 40 A HA 0.155 4.475 4.320 0.000 0.000 0.212 40 A C 1.625 178.893 177.584 -0.527 0.000 1.158 40 A CA 1.167 53.059 52.037 -0.242 0.000 0.742 40 A CB -0.336 18.670 19.000 0.010 0.000 0.790 40 A HN 0.912 nan 8.150 nan 0.000 0.472 41 G N -1.926 106.201 108.800 -1.122 0.000 3.502 41 G HA2 0.416 4.376 3.960 0.000 0.000 0.267 41 G HA3 0.416 4.376 3.960 0.000 0.000 0.267 41 G C 0.198 174.784 174.900 -0.522 0.000 1.090 41 G CA 0.816 45.205 45.100 -1.184 0.000 0.795 41 G HN 0.415 nan 8.290 nan 0.000 0.535 42 T N -0.628 113.705 114.554 -0.368 0.000 2.645 42 T HA 0.675 5.025 4.350 0.000 0.000 0.300 42 T C -0.879 173.695 174.700 -0.209 0.000 1.210 42 T CA 0.373 62.335 62.100 -0.230 0.000 1.034 42 T CB 1.559 70.315 68.868 -0.187 0.000 1.537 42 T HN 0.368 nan 8.240 nan 0.000 0.492 43 T N -0.130 114.316 114.554 -0.180 0.000 2.841 43 T HA 0.525 4.875 4.350 0.000 0.000 0.296 43 T C 0.829 175.407 174.700 -0.204 0.000 1.166 43 T CA -0.563 61.423 62.100 -0.190 0.000 1.007 43 T CB 1.164 69.956 68.868 -0.127 0.000 1.253 43 T HN 0.446 nan 8.240 nan 0.000 0.511 44 L N 1.890 122.976 121.223 -0.229 0.000 2.042 44 L HA 0.195 4.535 4.340 0.000 0.000 0.210 44 L C 2.524 179.343 176.870 -0.084 0.000 1.076 44 L CA 2.817 57.548 54.840 -0.183 0.000 0.749 44 L CB -1.284 40.692 42.059 -0.139 0.000 0.893 44 L HN 0.998 nan 8.230 nan 0.000 0.432 45 G N -0.753 108.003 108.800 -0.074 0.000 2.446 45 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 45 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 45 G C 1.750 176.625 174.900 -0.043 0.000 1.168 45 G CA 0.916 45.987 45.100 -0.047 0.000 0.771 45 G HN 0.424 nan 8.290 nan 0.000 0.551 46 R N -0.197 120.269 120.500 -0.056 0.000 2.092 46 R HA 0.086 4.426 4.340 0.000 0.000 0.231 46 R C 2.596 178.876 176.300 -0.034 0.000 1.119 46 R CA 0.976 57.049 56.100 -0.046 0.000 0.970 46 R CB -0.349 29.916 30.300 -0.058 0.000 0.864 46 R HN 0.399 nan 8.270 nan 0.000 0.440 47 I N 0.859 121.408 120.570 -0.035 0.000 2.202 47 I HA -0.278 3.892 4.170 0.000 0.000 0.242 47 I C 2.431 178.551 176.117 0.004 0.000 1.091 47 I CA 1.370 62.668 61.300 -0.003 0.000 1.368 47 I CB -0.311 37.708 38.000 0.032 0.000 1.058 47 I HN 0.216 nan 8.210 nan 0.000 0.410 48 Q N 0.662 120.462 119.800 -0.001 0.000 2.135 48 Q HA -0.275 4.065 4.340 0.000 0.000 0.204 48 Q C 2.255 178.248 176.000 -0.011 0.000 0.981 48 Q CA 1.633 57.434 55.803 -0.002 0.000 0.856 48 Q CB -0.143 28.591 28.738 -0.005 0.000 0.902 48 Q HN 0.402 nan 8.270 nan 0.000 0.425 49 K N 0.531 120.922 120.400 -0.015 0.000 2.057 49 K HA -0.182 4.138 4.320 0.000 0.000 0.207 49 K C 2.052 178.643 176.600 -0.015 0.000 1.049 49 K CA 0.836 57.113 56.287 -0.017 0.000 0.931 49 K CB -0.083 32.406 32.500 -0.018 0.000 0.714 49 K HN 0.086 nan 8.250 nan 0.000 0.440 50 L N 1.377 122.592 121.223 -0.013 0.000 2.017 50 L HA -0.087 4.253 4.340 0.000 0.000 0.208 50 L C 1.919 178.780 176.870 -0.014 0.000 1.073 50 L CA 1.623 56.455 54.840 -0.012 0.000 0.745 50 L CB -0.172 41.882 42.059 -0.008 0.000 0.894 50 L HN 0.234 nan 8.230 nan 0.000 0.432 51 I N -0.570 119.992 120.570 -0.013 0.000 2.761 51 I HA 0.031 4.201 4.170 0.000 0.000 0.261 51 I C 1.525 177.627 176.117 -0.025 0.000 1.198 51 I CA 0.764 62.052 61.300 -0.019 0.000 1.482 51 I CB -0.607 37.385 38.000 -0.013 0.000 1.100 51 I HN 0.521 nan 8.210 nan 0.000 0.445 52 G N 1.999 110.785 108.800 -0.023 0.000 2.176 52 G HA2 -0.231 3.729 3.960 0.000 0.000 0.252 52 G HA3 -0.231 3.729 3.960 0.000 0.000 0.252 52 G C 0.032 174.912 174.900 -0.034 0.000 1.024 52 G CA 0.087 45.170 45.100 -0.027 0.000 0.755 52 G HN 0.286 nan 8.290 nan 0.000 0.507 53 K N -0.555 119.827 120.400 -0.031 0.000 2.508 53 K HA 0.419 4.739 4.320 0.000 0.000 0.260 53 K C -0.264 176.317 176.600 -0.032 0.000 0.949 53 K CA -1.029 55.234 56.287 -0.040 0.000 0.834 53 K CB 1.961 34.433 32.500 -0.047 0.000 1.365 53 K HN 0.174 nan 8.250 nan 0.000 0.437 54 K N 2.676 123.053 120.400 -0.040 0.000 2.298 54 K HA 0.266 4.586 4.320 0.000 0.000 0.280 54 K C -0.624 175.950 176.600 -0.042 0.000 1.032 54 K CA -0.096 56.172 56.287 -0.032 0.000 0.958 54 K CB 0.362 32.842 32.500 -0.033 0.000 0.978 54 K HN 0.530 nan 8.250 nan 0.000 0.472 55 I N 4.683 125.243 120.570 -0.016 0.000 2.362 55 I HA 0.261 4.431 4.170 0.000 0.000 0.289 55 I C 0.195 176.313 176.117 0.001 0.000 0.994 55 I CA -0.798 60.499 61.300 -0.005 0.000 1.158 55 I CB 1.647 39.692 38.000 0.074 0.000 1.315 55 I HN 0.533 nan 8.210 nan 0.000 0.451 56 R N 6.417 126.869 120.500 -0.080 0.000 2.196 56 R HA 0.459 4.799 4.340 0.000 0.000 0.340 56 R C -1.177 175.224 176.300 0.167 0.000 1.043 56 R CA -0.443 55.648 56.100 -0.014 0.000 0.883 56 R CB 0.839 31.029 30.300 -0.183 0.000 1.078 56 R HN 0.450 nan 8.270 nan 0.000 0.462 57 V N 6.881 126.916 119.914 0.201 0.000 2.530 57 V HA 0.206 4.327 4.120 0.000 0.000 0.282 57 V C 0.416 176.679 176.094 0.282 0.000 1.048 57 V CA -0.304 62.160 62.300 0.273 0.000 0.997 57 V CB 1.129 33.135 31.823 0.304 0.000 0.987 57 V HN 0.663 nan 8.190 nan 0.000 0.477 58 L N 4.345 125.766 121.223 0.331 0.000 2.331 58 L HA 0.598 4.938 4.340 0.000 0.000 0.275 58 L C 0.562 177.642 176.870 0.351 0.000 1.022 58 L CA -0.344 54.689 54.840 0.322 0.000 0.812 58 L CB 2.106 44.383 42.059 0.363 0.000 1.257 58 L HN 0.785 nan 8.230 nan 0.000 0.435 59 S N 1.069 116.916 115.700 0.244 0.000 2.669 59 S HA 0.305 4.775 4.470 0.000 0.000 0.270 59 S C 0.920 175.533 174.600 0.022 0.000 1.225 59 S CA -0.647 57.649 58.200 0.160 0.000 0.991 59 S CB 1.536 64.775 63.200 0.064 0.000 0.987 59 S HN 0.731 nan 8.310 nan 0.000 0.552 60 R N 0.417 120.645 120.500 -0.454 0.000 2.105 60 R HA -0.166 4.174 4.340 0.000 0.000 0.239 60 R C 2.193 178.357 176.300 -0.226 0.000 1.135 60 R CA 1.936 57.550 56.100 -0.811 0.000 0.967 60 R CB -0.442 29.279 30.300 -0.964 0.000 0.861 60 R HN 0.931 nan 8.270 nan 0.000 0.442 61 E N 0.048 120.170 120.200 -0.130 0.000 2.072 61 E HA -0.187 4.163 4.350 0.000 0.000 0.191 61 E C 1.221 177.824 176.600 0.005 0.000 0.985 61 E CA 1.492 57.861 56.400 -0.050 0.000 0.801 61 E CB 0.026 29.703 29.700 -0.039 0.000 0.750 61 E HN 0.339 nan 8.360 nan 0.000 0.452 62 D N 0.156 120.578 120.400 0.037 0.000 2.116 62 D HA -0.165 4.475 4.640 0.000 0.000 0.193 62 D C 2.047 178.404 176.300 0.095 0.000 0.998 62 D CA 1.282 55.321 54.000 0.064 0.000 0.836 62 D CB -0.200 40.661 40.800 0.103 0.000 0.951 62 D HN 0.132 nan 8.370 nan 0.000 0.449 63 V N 1.065 121.075 119.914 0.160 0.000 2.239 63 V HA -0.184 3.936 4.120 0.000 0.000 0.242 63 V C 2.350 178.522 176.094 0.130 0.000 1.038 63 V CA 1.592 64.018 62.300 0.211 0.000 1.002 63 V CB -0.548 31.475 31.823 0.334 0.000 0.641 63 V HN 0.135 nan 8.190 nan 0.000 0.449 64 E N -0.050 120.205 120.200 0.092 0.000 2.118 64 E HA -0.179 4.171 4.350 0.000 0.000 0.195 64 E C 2.079 178.697 176.600 0.029 0.000 0.992 64 E CA 1.363 57.790 56.400 0.046 0.000 0.804 64 E CB -0.093 29.617 29.700 0.016 0.000 0.741 64 E HN 0.517 nan 8.360 nan 0.000 0.458 65 L N -0.808 120.430 121.223 0.025 0.000 2.425 65 L HA 0.099 4.439 4.340 0.000 0.000 0.215 65 L C 0.842 177.721 176.870 0.016 0.000 1.065 65 L CA 0.506 55.353 54.840 0.012 0.000 0.842 65 L CB 0.155 42.212 42.059 -0.003 0.000 1.033 65 L HN -0.014 nan 8.230 nan 0.000 0.474 66 N N -1.195 117.521 118.700 0.026 0.000 2.299 66 N HA 0.076 4.816 4.740 0.000 0.000 0.246 66 N C 0.877 176.374 175.510 -0.022 0.000 1.254 66 N CA -0.202 52.846 53.050 -0.003 0.000 0.879 66 N CB 0.496 38.968 38.487 -0.024 0.000 1.214 66 N HN -0.005 nan 8.380 nan 0.000 0.510 67 F N 3.019 122.883 119.950 -0.143 0.000 2.126 67 F HA -0.198 4.329 4.527 0.000 0.000 0.299 67 F C 2.522 178.182 175.800 -0.233 0.000 1.096 67 F CA 1.579 59.437 58.000 -0.237 0.000 1.255 67 F CB 0.220 39.077 39.000 -0.237 0.000 0.997 67 F HN 0.175 nan 8.300 nan 0.000 0.479 68 E N -0.467 119.704 120.200 -0.048 0.000 2.478 68 E HA -0.174 4.176 4.350 0.000 0.000 0.198 68 E C 0.939 177.440 176.600 -0.166 0.000 1.046 68 E CA 1.355 57.687 56.400 -0.113 0.000 0.870 68 E CB -0.924 28.763 29.700 -0.020 0.000 0.818 68 E HN 0.602 nan 8.360 nan 0.000 0.527 69 N N -0.168 118.428 118.700 -0.174 0.000 2.348 69 N HA 0.244 4.984 4.740 0.000 0.000 0.183 69 N C 1.679 177.066 175.510 -0.204 0.000 1.094 69 N CA 0.007 52.966 53.050 -0.152 0.000 0.885 69 N CB 0.522 38.953 38.487 -0.094 0.000 1.065 69 N HN 0.060 nan 8.380 nan 0.000 0.472 70 I N -0.380 120.010 120.570 -0.301 0.000 2.947 70 I HA 0.016 4.186 4.170 0.000 0.000 0.263 70 I C 1.502 177.242 176.117 -0.628 0.000 1.130 70 I CA 0.513 61.602 61.300 -0.351 0.000 1.448 70 I CB 0.258 38.080 38.000 -0.297 0.000 1.222 70 I HN -0.077 nan 8.210 nan 0.000 0.453 71 V N 0.856 120.194 119.914 -0.961 0.000 2.403 71 V HA -0.047 4.073 4.120 0.000 0.000 0.239 71 V C 2.270 177.913 176.094 -0.752 0.000 1.041 71 V CA 0.808 62.359 62.300 -1.249 0.000 1.051 71 V CB -0.395 30.287 31.823 -1.901 0.000 0.704 71 V HN 0.251 nan 8.190 nan 0.000 0.472 72 L N 0.307 121.127 121.223 -0.671 0.000 2.081 72 L HA -0.159 4.181 4.340 0.000 0.000 0.212 72 L C -0.088 176.645 176.870 -0.228 0.000 1.080 72 L CA 1.818 56.442 54.840 -0.360 0.000 0.754 72 L CB -1.978 39.934 42.059 -0.245 0.000 0.893 72 L HN 0.362 nan 8.230 nan 0.000 0.433 73 P HA -0.183 nan 4.420 nan 0.000 0.215 73 P C 1.925 179.153 177.300 -0.120 0.000 1.153 73 P CA 1.384 64.396 63.100 -0.147 0.000 0.853 73 P CB 0.080 31.691 31.700 -0.148 0.000 0.788 74 L N -1.341 119.791 121.223 -0.151 0.000 2.156 74 L HA -0.067 4.273 4.340 0.000 0.000 0.208 74 L C 2.297 179.164 176.870 -0.004 0.000 1.095 74 L CA 1.142 55.926 54.840 -0.093 0.000 0.770 74 L CB -1.016 40.939 42.059 -0.174 0.000 0.914 74 L HN -0.068 nan 8.230 nan 0.000 0.439 75 A N -0.159 122.631 122.820 -0.051 0.000 2.216 75 A HA -0.131 4.189 4.320 0.000 0.000 0.214 75 A C 2.142 179.720 177.584 -0.010 0.000 1.160 75 A CA 1.027 53.052 52.037 -0.020 0.000 0.725 75 A CB -0.289 18.665 19.000 -0.077 0.000 0.784 75 A HN 0.339 nan 8.150 nan 0.000 0.472 76 K N -0.589 119.800 120.400 -0.020 0.000 2.365 76 K HA 0.012 4.332 4.320 0.000 0.000 0.197 76 K C 0.462 177.068 176.600 0.010 0.000 1.042 76 K CA 0.877 57.158 56.287 -0.010 0.000 0.987 76 K CB 0.246 32.732 32.500 -0.024 0.000 0.779 76 K HN 0.345 nan 8.250 nan 0.000 0.484 77 E N -0.167 120.050 120.200 0.028 0.000 2.676 77 E HA 0.176 4.526 4.350 0.000 0.000 0.225 77 E C -0.308 176.335 176.600 0.073 0.000 0.944 77 E CA 0.051 56.477 56.400 0.044 0.000 1.156 77 E CB 0.657 30.382 29.700 0.043 0.000 1.117 77 E HN 0.191 nan 8.360 nan 0.000 0.523 78 N N 0.772 119.530 118.700 0.097 0.000 2.647 78 N HA 0.227 4.967 4.740 0.000 0.000 0.266 78 N C -1.283 174.296 175.510 0.114 0.000 1.373 78 N CA -0.573 52.555 53.050 0.129 0.000 0.807 78 N CB 1.544 40.194 38.487 0.271 0.000 1.513 78 N HN -0.211 nan 8.380 nan 0.000 0.505 79 D N 0.688 121.154 120.400 0.110 0.000 2.313 79 D HA 0.398 5.038 4.640 0.000 0.000 0.239 79 D C -0.617 175.794 176.300 0.185 0.000 1.142 79 D CA 0.081 54.160 54.000 0.131 0.000 0.847 79 D CB 1.155 42.040 40.800 0.142 0.000 1.082 79 D HN 0.053 nan 8.370 nan 0.000 0.480 80 V N 1.458 121.489 119.914 0.195 0.000 2.769 80 V HA 0.847 4.968 4.120 0.000 0.000 0.312 80 V C -0.056 176.198 176.094 0.266 0.000 1.061 80 V CA -0.945 61.505 62.300 0.249 0.000 0.931 80 V CB 1.875 33.825 31.823 0.212 0.000 1.010 80 V HN 0.624 nan 8.190 nan 0.000 0.433 81 A N 3.373 126.364 122.820 0.285 0.000 2.365 81 A HA 0.884 5.204 4.320 0.000 0.000 0.318 81 A C -1.463 176.297 177.584 0.294 0.000 1.091 81 A CA -0.415 51.776 52.037 0.256 0.000 0.763 81 A CB 1.370 20.474 19.000 0.173 0.000 1.248 81 A HN 0.792 nan 8.150 nan 0.000 0.442 82 F N 3.274 123.221 119.950 -0.004 0.000 2.445 82 F HA 0.615 5.142 4.527 0.000 0.000 0.348 82 F C -1.074 174.698 175.800 -0.046 0.000 1.125 82 F CA -1.284 56.697 58.000 -0.032 0.000 0.983 82 F CB 0.852 39.735 39.000 -0.195 0.000 1.198 82 F HN 0.460 nan 8.300 nan 0.000 0.436 83 L N 5.301 126.277 121.223 -0.412 0.000 2.334 83 L HA 0.720 5.060 4.340 0.000 0.000 0.277 83 L C 0.219 176.623 176.870 -0.776 0.000 1.075 83 L CA -0.619 53.955 54.840 -0.444 0.000 0.804 83 L CB 1.711 43.632 42.059 -0.230 0.000 1.174 83 L HN 0.726 nan 8.230 nan 0.000 0.438 84 T N -0.135 114.103 114.554 -0.527 0.000 2.883 84 T HA 0.582 4.933 4.350 0.000 0.000 0.301 84 T C -2.924 171.636 174.700 -0.234 0.000 1.158 84 T CA -2.117 59.687 62.100 -0.494 0.000 1.007 84 T CB 2.342 71.001 68.868 -0.348 0.000 1.186 84 T HN 0.161 nan 8.240 nan 0.000 0.499 85 P HA 0.458 nan 4.420 nan 0.000 0.272 85 P C 1.169 178.475 177.300 0.010 0.000 1.230 85 P CA 1.275 64.377 63.100 0.003 0.000 0.788 85 P CB 0.176 31.912 31.700 0.060 0.000 0.949 86 G N 1.762 110.592 108.800 0.050 0.000 2.614 86 G HA2 -0.248 3.712 3.960 0.000 0.000 0.303 86 G HA3 -0.248 3.712 3.960 0.000 0.000 0.303 86 G C -0.442 174.494 174.900 0.060 0.000 1.270 86 G CA 0.133 45.272 45.100 0.065 0.000 0.988 86 G HN 0.671 nan 8.290 nan 0.000 0.551 87 D N 1.774 122.219 120.400 0.075 0.000 2.198 87 D HA 0.368 5.009 4.640 0.000 0.000 0.245 87 D C -0.494 175.846 176.300 0.067 0.000 1.079 87 D CA -1.314 52.743 54.000 0.096 0.000 0.854 87 D CB 1.746 42.629 40.800 0.140 0.000 1.148 87 D HN 0.099 nan 8.370 nan 0.000 0.456 88 P HA -0.103 nan 4.420 nan 0.000 0.219 88 P C 1.118 178.487 177.300 0.115 0.000 1.146 88 P CA 0.860 64.025 63.100 0.110 0.000 0.808 88 P CB 0.376 32.156 31.700 0.134 0.000 0.779 89 L N -1.209 120.039 121.223 0.042 0.000 2.769 89 L HA 0.216 4.556 4.340 0.000 0.000 0.240 89 L C 0.363 177.191 176.870 -0.070 0.000 1.163 89 L CA -0.301 54.526 54.840 -0.021 0.000 0.962 89 L CB 0.615 42.654 42.059 -0.033 0.000 1.258 89 L HN -0.301 nan 8.230 nan 0.000 0.513 90 V N 1.239 121.111 119.914 -0.069 0.000 2.350 90 V HA 0.500 4.620 4.120 0.000 0.000 0.276 90 V C 1.004 176.962 176.094 -0.227 0.000 1.028 90 V CA -0.176 62.043 62.300 -0.136 0.000 0.860 90 V CB 1.041 32.831 31.823 -0.055 0.000 0.990 90 V HN 0.390 nan 8.190 nan 0.000 0.453 91 A N 3.703 126.323 122.820 -0.334 0.000 2.832 91 A HA -0.147 4.173 4.320 0.000 0.000 0.280 91 A C 0.643 178.009 177.584 -0.364 0.000 1.464 91 A CA 1.295 53.040 52.037 -0.487 0.000 0.804 91 A CB -2.080 16.361 19.000 -0.932 0.000 1.020 91 A HN 1.472 nan 8.150 nan 0.000 0.563 92 T N -4.499 109.870 114.554 -0.308 0.000 2.887 92 T HA 0.714 5.064 4.350 0.000 0.000 0.292 92 T C 0.486 175.000 174.700 -0.311 0.000 1.087 92 T CA 0.426 62.295 62.100 -0.385 0.000 1.009 92 T CB 1.657 70.171 68.868 -0.591 0.000 1.203 92 T HN 1.366 nan 8.240 nan 0.000 0.518 93 T N -1.522 112.836 114.554 -0.327 0.000 3.223 93 T HA 0.198 4.548 4.350 0.000 0.000 0.259 93 T C 0.809 175.452 174.700 -0.094 0.000 1.015 93 T CA -0.262 61.736 62.100 -0.169 0.000 0.908 93 T CB -0.579 68.230 68.868 -0.098 0.000 1.054 93 T HN 0.678 nan 8.240 nan 0.000 0.567 94 H N 1.403 120.422 119.070 -0.084 0.000 2.521 94 H HA 0.305 4.861 4.556 0.000 0.000 0.286 94 H C 2.449 177.632 175.328 -0.242 0.000 1.034 94 H CA 0.611 56.592 56.048 -0.111 0.000 1.278 94 H CB -0.549 29.211 29.762 -0.004 0.000 1.386 94 H HN 0.601 nan 8.280 nan 0.000 0.567 95 A N 1.086 123.839 122.820 -0.112 0.000 1.940 95 A HA -0.208 4.112 4.320 0.000 0.000 0.219 95 A C 2.342 179.816 177.584 -0.183 0.000 1.176 95 A CA 1.721 53.641 52.037 -0.195 0.000 0.631 95 A CB -0.308 18.609 19.000 -0.139 0.000 0.814 95 A HN 0.382 nan 8.150 nan 0.000 0.446 96 E N 0.326 120.453 120.200 -0.121 0.000 2.204 96 E HA -0.157 4.193 4.350 0.000 0.000 0.195 96 E C 1.789 178.326 176.600 -0.104 0.000 0.990 96 E CA 0.906 57.249 56.400 -0.095 0.000 0.821 96 E CB -0.253 29.407 29.700 -0.067 0.000 0.750 96 E HN 0.696 nan 8.360 nan 0.000 0.477 97 L N 0.086 121.216 121.223 -0.154 0.000 2.265 97 L HA -0.113 4.227 4.340 0.000 0.000 0.215 97 L C 2.666 179.532 176.870 -0.006 0.000 1.117 97 L CA 0.815 55.554 54.840 -0.168 0.000 0.782 97 L CB -0.288 41.525 42.059 -0.410 0.000 0.914 97 L HN 0.018 nan 8.230 nan 0.000 0.441 98 R N 0.025 120.447 120.500 -0.130 0.000 2.148 98 R HA -0.035 4.305 4.340 0.000 0.000 0.223 98 R C 2.200 178.491 176.300 -0.016 0.000 1.088 98 R CA 0.993 57.052 56.100 -0.067 0.000 0.985 98 R CB -0.187 29.985 30.300 -0.215 0.000 0.880 98 R HN 0.372 nan 8.270 nan 0.000 0.451 99 I N 0.533 121.080 120.570 -0.038 0.000 2.353 99 I HA -0.223 3.948 4.170 0.000 0.000 0.248 99 I C 2.305 178.426 176.117 0.006 0.000 1.119 99 I CA 1.216 62.503 61.300 -0.022 0.000 1.417 99 I CB -0.227 37.754 38.000 -0.033 0.000 1.078 99 I HN 0.106 nan 8.210 nan 0.000 0.421 100 R N 0.994 121.510 120.500 0.027 0.000 2.096 100 R HA -0.107 4.233 4.340 0.000 0.000 0.235 100 R C 2.481 178.825 176.300 0.072 0.000 1.127 100 R CA 1.433 57.567 56.100 0.056 0.000 0.968 100 R CB -0.486 29.874 30.300 0.100 0.000 0.861 100 R HN 0.349 nan 8.270 nan 0.000 0.440 101 A N 1.811 124.698 122.820 0.111 0.000 1.877 101 A HA -0.219 4.101 4.320 0.000 0.000 0.216 101 A C 2.121 179.730 177.584 0.041 0.000 1.186 101 A CA 1.539 53.636 52.037 0.101 0.000 0.620 101 A CB -0.408 18.696 19.000 0.173 0.000 0.822 101 A HN 0.241 nan 8.150 nan 0.000 0.443 102 K N -0.317 120.098 120.400 0.025 0.000 2.009 102 K HA -0.176 4.144 4.320 0.000 0.000 0.210 102 K C 2.196 178.795 176.600 -0.001 0.000 1.049 102 K CA 1.585 57.873 56.287 0.001 0.000 0.929 102 K CB -0.244 32.249 32.500 -0.012 0.000 0.714 102 K HN 0.423 nan 8.250 nan 0.000 0.440 103 R N -0.273 120.228 120.500 0.001 0.000 2.200 103 R HA -0.101 4.239 4.340 0.000 0.000 0.234 103 R C 1.861 178.158 176.300 -0.004 0.000 1.127 103 R CA 1.043 57.141 56.100 -0.003 0.000 0.989 103 R CB -0.165 30.134 30.300 -0.002 0.000 0.869 103 R HN 0.237 nan 8.270 nan 0.000 0.459 104 A N 0.078 122.896 122.820 -0.002 0.000 2.275 104 A HA 0.279 4.599 4.320 0.000 0.000 0.212 104 A C 1.271 178.847 177.584 -0.013 0.000 1.201 104 A CA 0.490 52.520 52.037 -0.012 0.000 0.843 104 A CB 0.103 19.093 19.000 -0.018 0.000 0.873 104 A HN 0.382 nan 8.150 nan 0.000 0.492 105 G N -1.079 107.716 108.800 -0.008 0.000 2.176 105 G HA2 -0.176 3.784 3.960 0.000 0.000 0.252 105 G HA3 -0.176 3.784 3.960 0.000 0.000 0.252 105 G C -0.005 174.891 174.900 -0.006 0.000 1.024 105 G CA 0.297 45.393 45.100 -0.007 0.000 0.755 105 G HN 0.859 nan 8.290 nan 0.000 0.507 106 V N 0.877 120.789 119.914 -0.003 0.000 2.384 106 V HA 0.457 4.577 4.120 0.000 0.000 0.287 106 V C 0.191 176.288 176.094 0.005 0.000 1.020 106 V CA -1.241 61.059 62.300 -0.000 0.000 0.850 106 V CB 1.790 33.609 31.823 -0.006 0.000 0.987 106 V HN 0.289 nan 8.190 nan 0.000 0.436 107 E N 2.967 123.171 120.200 0.005 0.000 2.338 107 E HA 0.384 4.734 4.350 0.000 0.000 0.272 107 E C 0.066 176.657 176.600 -0.015 0.000 1.029 107 E CA 0.017 56.403 56.400 -0.022 0.000 0.872 107 E CB 1.674 31.388 29.700 0.024 0.000 1.015 107 E HN 0.802 nan 8.360 nan 0.000 0.417 108 S N 2.232 117.874 115.700 -0.098 0.000 2.566 108 S HA 0.705 5.175 4.470 0.000 0.000 0.298 108 S C -1.018 173.466 174.600 -0.192 0.000 1.083 108 S CA -0.770 57.446 58.200 0.027 0.000 0.978 108 S CB 0.906 64.269 63.200 0.272 0.000 1.073 108 S HN 0.348 nan 8.310 nan 0.000 0.491 109 Y N -0.089 120.264 120.300 0.088 0.000 2.545 109 Y HA 0.663 5.213 4.550 0.000 0.000 0.348 109 Y C -0.494 175.563 175.900 0.262 0.000 1.002 109 Y CA -1.087 57.096 58.100 0.138 0.000 1.039 109 Y CB 2.179 40.725 38.460 0.143 0.000 1.271 109 Y HN 0.617 nan 8.280 nan 0.000 0.467 110 V N 4.553 124.636 119.914 0.282 0.000 2.495 110 V HA 0.449 4.569 4.120 0.000 0.000 0.298 110 V C -0.760 175.331 176.094 -0.005 0.000 1.031 110 V CA -0.737 61.634 62.300 0.119 0.000 0.871 110 V CB 1.652 33.411 31.823 -0.105 0.000 0.988 110 V HN 0.461 nan 8.190 nan 0.000 0.432 111 I N 4.474 125.038 120.570 -0.010 0.000 2.382 111 I HA 0.434 4.604 4.170 0.000 0.000 0.286 111 I C 0.356 176.406 176.117 -0.111 0.000 1.002 111 I CA -0.526 60.753 61.300 -0.036 0.000 1.135 111 I CB 1.014 39.032 38.000 0.030 0.000 1.288 111 I HN 0.598 nan 8.210 nan 0.000 0.448 112 H N 4.325 123.445 119.070 0.085 0.000 2.597 112 H HA 0.709 5.265 4.556 0.000 0.000 0.370 112 H C 0.034 175.394 175.328 0.053 0.000 1.281 112 H CA -0.306 55.782 56.048 0.066 0.000 1.422 112 H CB 1.634 31.430 29.762 0.058 0.000 1.524 112 H HN 0.734 nan 8.280 nan 0.000 0.607 113 A N 1.134 124.066 122.820 0.188 0.000 2.602 113 A HA 0.458 4.778 4.320 0.000 0.000 0.290 113 A C -2.764 174.885 177.584 0.107 0.000 1.114 113 A CA -1.640 50.466 52.037 0.115 0.000 0.683 113 A CB 0.824 19.872 19.000 0.080 0.000 1.281 113 A HN 0.374 nan 8.150 nan 0.000 0.416 114 P HA 0.220 nan 4.420 nan 0.000 0.262 114 P C -0.358 176.992 177.300 0.083 0.000 1.182 114 P CA 0.551 63.694 63.100 0.071 0.000 0.761 114 P CB 0.794 32.529 31.700 0.059 0.000 0.795 115 S N 2.492 118.244 115.700 0.088 0.000 2.536 115 S HA 0.334 4.804 4.470 0.000 0.000 0.298 115 S C 0.935 175.602 174.600 0.111 0.000 1.083 115 S CA -0.688 57.583 58.200 0.117 0.000 0.995 115 S CB 0.547 63.839 63.200 0.153 0.000 1.058 115 S HN 0.298 nan 8.310 nan 0.000 0.488 116 I N 4.368 125.021 120.570 0.139 0.000 2.454 116 I HA -0.024 4.146 4.170 0.000 0.000 0.254 116 I C 1.649 177.800 176.117 0.056 0.000 1.156 116 I CA 1.539 62.894 61.300 0.092 0.000 1.433 116 I CB -0.648 37.431 38.000 0.131 0.000 1.082 116 I HN 0.906 nan 8.210 nan 0.000 0.432 117 Y N 0.903 121.213 120.300 0.016 0.000 2.256 117 Y HA -0.285 4.265 4.550 0.000 0.000 0.288 117 Y C 2.633 178.432 175.900 -0.168 0.000 1.155 117 Y CA 1.937 60.005 58.100 -0.054 0.000 1.203 117 Y CB -0.412 38.094 38.460 0.077 0.000 0.980 117 Y HN 0.417 nan 8.280 nan 0.000 0.530 118 S N -1.284 114.353 115.700 -0.104 0.000 2.497 118 S HA 0.242 4.712 4.470 0.000 0.000 0.218 118 S C 2.043 176.535 174.600 -0.179 0.000 1.023 118 S CA 0.135 58.211 58.200 -0.206 0.000 0.913 118 S CB -0.453 62.703 63.200 -0.073 0.000 0.800 118 S HN 0.358 nan 8.310 nan 0.000 0.505 119 A N 2.303 125.057 122.820 -0.110 0.000 2.125 119 A HA 0.081 4.401 4.320 0.000 0.000 0.219 119 A C 2.244 179.745 177.584 -0.139 0.000 1.156 119 A CA 1.364 53.346 52.037 -0.091 0.000 0.671 119 A CB -1.158 17.818 19.000 -0.040 0.000 0.794 119 A HN 1.063 nan 8.150 nan 0.000 0.459 120 V N -2.116 117.660 119.914 -0.230 0.000 3.026 120 V HA -0.054 4.066 4.120 0.000 0.000 0.265 120 V C 2.066 178.033 176.094 -0.211 0.000 1.121 120 V CA 1.472 63.620 62.300 -0.254 0.000 1.142 120 V CB -1.769 29.787 31.823 -0.446 0.000 0.730 120 V HN 0.379 nan 8.190 nan 0.000 0.503 121 G N 0.365 109.040 108.800 -0.209 0.000 2.448 121 G HA2 -0.220 3.740 3.960 0.000 0.000 0.219 121 G HA3 -0.220 3.740 3.960 0.000 0.000 0.219 121 G C 1.458 176.262 174.900 -0.160 0.000 1.127 121 G CA 0.905 45.910 45.100 -0.157 0.000 0.766 121 G HN 0.591 nan 8.290 nan 0.000 0.552 122 I N 1.919 122.421 120.570 -0.114 0.000 2.916 122 I HA -0.112 4.058 4.170 0.000 0.000 0.267 122 I C 2.748 178.844 176.117 -0.036 0.000 1.263 122 I CA 1.534 62.799 61.300 -0.058 0.000 1.471 122 I CB 0.024 38.017 38.000 -0.012 0.000 1.089 122 I HN 0.299 nan 8.210 nan 0.000 0.468 123 T N -2.668 111.829 114.554 -0.096 0.000 3.085 123 T HA 0.138 4.488 4.350 0.000 0.000 0.263 123 T C 1.566 176.128 174.700 -0.231 0.000 1.127 123 T CA 0.621 62.696 62.100 -0.043 0.000 1.103 123 T CB 0.131 68.968 68.868 -0.051 0.000 0.921 123 T HN 0.525 nan 8.240 nan 0.000 0.510 124 G N 1.012 109.423 108.800 -0.649 0.000 2.175 124 G HA2 -0.199 3.761 3.960 0.000 0.000 0.244 124 G HA3 -0.199 3.761 3.960 0.000 0.000 0.244 124 G C -0.064 174.567 174.900 -0.449 0.000 0.982 124 G CA 0.036 44.507 45.100 -1.048 0.000 0.641 124 G HN 0.624 nan 8.290 nan 0.000 0.527 125 L N 2.113 123.173 121.223 -0.270 0.000 2.331 125 L HA 0.404 4.744 4.340 0.000 0.000 0.278 125 L C 0.704 177.586 176.870 0.019 0.000 1.106 125 L CA -1.250 53.453 54.840 -0.227 0.000 0.824 125 L CB 0.526 42.392 42.059 -0.322 0.000 1.142 125 L HN 0.107 nan 8.230 nan 0.000 0.443 126 H N 4.172 123.253 119.070 0.018 0.000 3.046 126 H HA 0.001 4.557 4.556 0.000 0.000 0.303 126 H C 1.094 176.478 175.328 0.094 0.000 1.002 126 H CA -0.180 55.864 56.048 -0.007 0.000 1.460 126 H CB 0.881 30.528 29.762 -0.191 0.000 1.493 126 H HN 0.479 nan 8.280 nan 0.000 0.559 127 I N 3.496 124.210 120.570 0.239 0.000 2.264 127 I HA -0.324 3.846 4.170 0.000 0.000 0.248 127 I C 2.275 178.510 176.117 0.198 0.000 1.111 127 I CA 1.428 62.830 61.300 0.170 0.000 1.382 127 I CB -0.952 37.036 38.000 -0.021 0.000 1.060 127 I HN 0.695 nan 8.210 nan 0.000 0.418 128 Y N 1.363 121.731 120.300 0.113 0.000 2.497 128 Y HA -0.065 4.485 4.550 0.000 0.000 0.292 128 Y C 2.017 177.966 175.900 0.082 0.000 1.137 128 Y CA 0.846 58.986 58.100 0.067 0.000 1.285 128 Y CB -1.013 37.447 38.460 0.001 0.000 0.991 128 Y HN 0.016 nan 8.280 nan 0.000 0.556 129 K N -0.024 120.024 120.400 -0.587 0.000 2.487 129 K HA 0.086 4.406 4.320 0.000 0.000 0.192 129 K C -0.679 175.690 176.600 -0.384 0.000 1.027 129 K CA -0.178 55.741 56.287 -0.612 0.000 1.054 129 K CB -0.088 31.883 32.500 -0.881 0.000 0.824 129 K HN 0.128 nan 8.250 nan 0.000 0.510 130 F N 0.842 120.691 119.950 -0.170 0.000 2.456 130 F HA 0.153 4.680 4.527 0.000 0.000 0.358 130 F C 1.454 177.230 175.800 -0.039 0.000 1.095 130 F CA -0.265 57.693 58.000 -0.070 0.000 1.216 130 F CB 0.882 39.833 39.000 -0.082 0.000 1.125 130 F HN -0.028 nan 8.300 nan 0.000 0.549 131 G N 2.705 111.567 108.800 0.102 0.000 2.882 131 G HA2 0.194 4.154 3.960 0.000 0.000 0.164 131 G HA3 0.194 4.154 3.960 0.000 0.000 0.164 131 G C -0.587 174.411 174.900 0.164 0.000 1.429 131 G CA -0.759 44.399 45.100 0.097 0.000 1.059 131 G HN 0.531 nan 8.290 nan 0.000 0.581 132 K N -0.178 120.300 120.400 0.130 0.000 2.469 132 K HA 0.240 4.560 4.320 0.000 0.000 0.274 132 K C -0.185 176.528 176.600 0.188 0.000 0.983 132 K CA 0.071 56.448 56.287 0.151 0.000 0.974 132 K CB 0.181 32.748 32.500 0.111 0.000 0.913 132 K HN 0.315 nan 8.250 nan 0.000 0.493 133 S N 0.751 116.591 115.700 0.232 0.000 2.718 133 S HA 0.812 5.283 4.470 0.000 0.000 0.300 133 S C -0.994 173.761 174.600 0.259 0.000 1.117 133 S CA -0.750 57.610 58.200 0.267 0.000 1.002 133 S CB 1.829 65.272 63.200 0.405 0.000 1.092 133 S HN 0.787 nan 8.310 nan 0.000 0.542 134 A N 0.550 123.538 122.820 0.280 0.000 2.602 134 A HA 0.811 5.131 4.320 0.000 0.000 0.290 134 A C -1.065 176.709 177.584 0.316 0.000 1.114 134 A CA -0.726 51.477 52.037 0.276 0.000 0.683 134 A CB 1.307 20.456 19.000 0.248 0.000 1.281 134 A HN 0.579 nan 8.150 nan 0.000 0.416 135 T N 0.769 115.475 114.554 0.253 0.000 2.824 135 T HA 0.521 4.871 4.350 0.000 0.000 0.282 135 T C -0.858 173.871 174.700 0.049 0.000 0.993 135 T CA -0.306 61.903 62.100 0.181 0.000 0.967 135 T CB 1.379 70.332 68.868 0.142 0.000 0.960 135 T HN 0.599 nan 8.240 nan 0.000 0.441 136 V N 3.258 123.066 119.914 -0.178 0.000 2.353 136 V HA 0.593 4.713 4.120 0.000 0.000 0.264 136 V C 0.520 176.458 176.094 -0.259 0.000 1.049 136 V CA -0.649 61.333 62.300 -0.530 0.000 0.896 136 V CB 0.303 31.709 31.823 -0.695 0.000 1.025 136 V HN 1.065 nan 8.190 nan 0.000 0.475 137 A N 4.910 127.693 122.820 -0.061 0.000 2.303 137 A HA 0.729 5.049 4.320 0.000 0.000 0.317 137 A C -0.699 176.867 177.584 -0.031 0.000 1.149 137 A CA -0.497 51.529 52.037 -0.018 0.000 0.822 137 A CB 0.350 19.421 19.000 0.118 0.000 1.131 137 A HN 0.640 nan 8.150 nan 0.000 0.493 138 Y N 1.781 122.067 120.300 -0.025 0.000 2.610 138 Y HA 0.242 4.792 4.550 0.000 0.000 0.332 138 Y C -1.779 174.065 175.900 -0.094 0.000 1.201 138 Y CA -0.725 57.330 58.100 -0.076 0.000 1.465 138 Y CB -0.119 38.312 38.460 -0.048 0.000 1.283 138 Y HN 0.472 nan 8.280 nan 0.000 0.563 139 P HA 0.148 nan 4.420 nan 0.000 0.274 139 P C -1.126 176.192 177.300 0.030 0.000 1.231 139 P CA -0.428 62.589 63.100 -0.137 0.000 0.790 139 P CB 0.613 31.998 31.700 -0.525 0.000 0.951 140 E N 0.999 121.268 120.200 0.116 0.000 2.304 140 E HA 0.513 4.863 4.350 0.000 0.000 0.277 140 E C 0.160 176.844 176.600 0.140 0.000 0.898 140 E CA -0.926 55.535 56.400 0.101 0.000 0.764 140 E CB 1.209 30.961 29.700 0.086 0.000 1.216 140 E HN 0.573 nan 8.360 nan 0.000 0.419 141 G N 4.137 112.994 108.800 0.095 0.000 2.583 141 G HA2 -0.395 3.565 3.960 0.000 0.000 0.292 141 G HA3 -0.395 3.565 3.960 0.000 0.000 0.292 141 G C 0.305 175.290 174.900 0.140 0.000 1.203 141 G CA 0.604 45.766 45.100 0.104 0.000 0.987 141 G HN 0.601 nan 8.290 nan 0.000 0.554 142 N N 0.164 118.965 118.700 0.169 0.000 2.314 142 N HA 0.164 4.905 4.740 0.000 0.000 0.200 142 N C -0.074 175.578 175.510 0.237 0.000 1.135 142 N CA 0.207 53.359 53.050 0.171 0.000 0.835 142 N CB 0.222 38.791 38.487 0.136 0.000 0.989 142 N HN 0.458 nan 8.380 nan 0.000 0.478 143 W N 0.782 122.132 121.300 0.084 0.000 2.335 143 W HA 0.345 5.005 4.660 0.000 0.000 0.307 143 W C -1.341 175.266 176.519 0.146 0.000 1.117 143 W CA -0.711 56.694 57.345 0.100 0.000 1.228 143 W CB 0.308 29.805 29.460 0.062 0.000 1.240 143 W HN -0.122 nan 8.180 nan 0.000 0.468 144 F N 8.854 128.579 119.950 -0.375 0.000 2.434 144 F HA 0.390 4.917 4.527 0.000 0.000 0.367 144 F C -2.037 173.559 175.800 -0.340 0.000 1.093 144 F CA -2.883 54.993 58.000 -0.206 0.000 1.085 144 F CB 0.600 39.508 39.000 -0.153 0.000 1.322 144 F HN 0.103 nan 8.300 nan 0.000 0.452 145 P HA 0.144 nan 4.420 nan 0.000 0.265 145 P C 0.270 177.608 177.300 0.064 0.000 1.193 145 P CA 0.419 63.584 63.100 0.109 0.000 0.765 145 P CB 0.735 32.612 31.700 0.295 0.000 0.823 146 T N -3.286 111.158 114.554 -0.183 0.000 3.130 146 T HA 0.025 4.375 4.350 0.000 0.000 0.288 146 T C 1.445 175.842 174.700 -0.505 0.000 0.936 146 T CA 0.401 62.206 62.100 -0.492 0.000 0.897 146 T CB -0.702 67.969 68.868 -0.329 0.000 1.178 146 T HN 0.281 nan 8.240 nan 0.000 0.543 147 S N 2.128 117.683 115.700 -0.241 0.000 2.387 147 S HA -0.245 4.225 4.470 0.000 0.000 0.230 147 S C 1.952 176.540 174.600 -0.019 0.000 1.035 147 S CA 1.393 59.553 58.200 -0.066 0.000 1.014 147 S CB -1.291 61.944 63.200 0.057 0.000 0.836 147 S HN 0.816 nan 8.310 nan 0.000 0.466 148 Y N 0.111 120.486 120.300 0.126 0.000 2.315 148 Y HA -0.026 4.524 4.550 0.000 0.000 0.288 148 Y C 2.284 178.253 175.900 0.116 0.000 1.154 148 Y CA 0.433 58.597 58.100 0.107 0.000 1.229 148 Y CB -1.290 37.220 38.460 0.083 0.000 0.980 148 Y HN 0.309 nan 8.280 nan 0.000 0.540 149 Y N 1.955 122.163 120.300 -0.152 0.000 2.200 149 Y HA -0.175 4.375 4.550 0.000 0.000 0.290 149 Y C 1.832 177.735 175.900 0.006 0.000 1.137 149 Y CA 1.929 60.010 58.100 -0.032 0.000 1.163 149 Y CB -0.418 37.950 38.460 -0.153 0.000 0.988 149 Y HN 0.124 nan 8.280 nan 0.000 0.518 150 D N -0.588 119.913 120.400 0.169 0.000 2.219 150 D HA -0.149 4.491 4.640 0.000 0.000 0.205 150 D C 2.340 178.664 176.300 0.039 0.000 0.970 150 D CA 1.289 55.347 54.000 0.098 0.000 0.851 150 D CB -0.141 40.717 40.800 0.096 0.000 0.943 150 D HN 0.334 nan 8.370 nan 0.000 0.488 151 V N 1.374 121.327 119.914 0.065 0.000 2.307 151 V HA -0.201 3.919 4.120 0.000 0.000 0.245 151 V C 2.552 178.666 176.094 0.033 0.000 1.045 151 V CA 1.006 63.347 62.300 0.069 0.000 1.024 151 V CB -0.309 31.585 31.823 0.118 0.000 0.651 151 V HN 0.153 nan 8.190 nan 0.000 0.449 152 I N -0.005 120.572 120.570 0.012 0.000 2.163 152 I HA -0.312 3.858 4.170 0.000 0.000 0.243 152 I C 2.585 178.660 176.117 -0.070 0.000 1.085 152 I CA 2.046 63.332 61.300 -0.024 0.000 1.347 152 I CB -0.517 37.456 38.000 -0.045 0.000 1.044 152 I HN 0.281 nan 8.210 nan 0.000 0.408 153 K N 1.167 121.484 120.400 -0.138 0.000 2.020 153 K HA -0.296 4.024 4.320 0.000 0.000 0.212 153 K C 2.161 178.733 176.600 -0.048 0.000 1.050 153 K CA 2.169 58.384 56.287 -0.119 0.000 0.929 153 K CB -0.182 32.241 32.500 -0.127 0.000 0.714 153 K HN 0.321 nan 8.250 nan 0.000 0.443 154 E N 0.031 120.218 120.200 -0.021 0.000 2.051 154 E HA -0.223 4.127 4.350 0.000 0.000 0.192 154 E C 1.732 178.327 176.600 -0.008 0.000 0.991 154 E CA 1.374 57.772 56.400 -0.003 0.000 0.799 154 E CB 0.022 29.732 29.700 0.016 0.000 0.748 154 E HN 0.340 nan 8.360 nan 0.000 0.449 155 N N 0.558 119.253 118.700 -0.008 0.000 2.106 155 N HA -0.132 4.608 4.740 0.000 0.000 0.188 155 N C 1.747 177.231 175.510 -0.043 0.000 1.029 155 N CA 1.417 54.454 53.050 -0.021 0.000 0.848 155 N CB -0.605 37.872 38.487 -0.016 0.000 1.007 155 N HN 0.254 nan 8.380 nan 0.000 0.423 156 A N 1.575 124.371 122.820 -0.040 0.000 1.940 156 A HA -0.175 4.145 4.320 0.000 0.000 0.219 156 A C 1.992 179.553 177.584 -0.040 0.000 1.176 156 A CA 1.497 53.508 52.037 -0.042 0.000 0.631 156 A CB -0.573 18.406 19.000 -0.036 0.000 0.814 156 A HN 0.391 nan 8.150 nan 0.000 0.446 157 E N -0.661 119.520 120.200 -0.032 0.000 2.265 157 E HA -0.162 4.188 4.350 0.000 0.000 0.196 157 E C 1.760 178.345 176.600 -0.025 0.000 0.996 157 E CA 0.945 57.330 56.400 -0.024 0.000 0.832 157 E CB -0.122 29.568 29.700 -0.016 0.000 0.756 157 E HN 0.582 nan 8.360 nan 0.000 0.491 158 R N -0.585 119.896 120.500 -0.032 0.000 2.334 158 R HA 0.119 4.459 4.340 0.000 0.000 0.216 158 R C 0.976 177.243 176.300 -0.055 0.000 0.905 158 R CA 0.440 56.520 56.100 -0.033 0.000 1.064 158 R CB 0.763 31.048 30.300 -0.026 0.000 1.046 158 R HN 0.172 nan 8.270 nan 0.000 0.508 159 G N 1.482 110.240 108.800 -0.070 0.000 2.147 159 G HA2 -0.271 3.689 3.960 0.000 0.000 0.244 159 G HA3 -0.271 3.689 3.960 0.000 0.000 0.244 159 G C -0.004 174.778 174.900 -0.196 0.000 1.005 159 G CA -0.014 45.026 45.100 -0.101 0.000 0.713 159 G HN 0.155 nan 8.290 nan 0.000 0.515 160 L N 0.577 121.682 121.223 -0.196 0.000 2.344 160 L HA 0.579 4.919 4.340 0.000 0.000 0.272 160 L C 0.747 177.427 176.870 -0.318 0.000 1.035 160 L CA -1.476 53.171 54.840 -0.321 0.000 0.807 160 L CB 0.916 42.867 42.059 -0.180 0.000 1.237 160 L HN 0.103 nan 8.230 nan 0.000 0.442 161 H N 0.293 119.133 119.070 -0.383 0.000 2.551 161 H HA 0.308 4.864 4.556 0.000 0.000 0.358 161 H C -0.583 174.524 175.328 -0.369 0.000 1.151 161 H CA -0.368 55.351 56.048 -0.548 0.000 1.374 161 H CB 1.109 30.131 29.762 -1.234 0.000 1.473 161 H HN 0.417 nan 8.280 nan 0.000 0.574 162 T N 3.235 117.740 114.554 -0.081 0.000 2.809 162 T HA 0.227 4.577 4.350 0.000 0.000 0.284 162 T C -0.029 174.741 174.700 0.116 0.000 0.992 162 T CA -0.689 61.440 62.100 0.049 0.000 0.957 162 T CB 0.990 69.885 68.868 0.046 0.000 0.942 162 T HN 0.219 nan 8.240 nan 0.000 0.439 163 L N 5.155 126.506 121.223 0.214 0.000 2.276 163 L HA 0.566 4.906 4.340 0.000 0.000 0.286 163 L C -1.141 175.679 176.870 -0.083 0.000 1.061 163 L CA -0.271 54.613 54.840 0.072 0.000 0.807 163 L CB 0.221 42.257 42.059 -0.039 0.000 1.177 163 L HN 0.597 nan 8.230 nan 0.000 0.429 164 L N 6.440 127.582 121.223 -0.135 0.000 2.318 164 L HA 0.406 4.746 4.340 0.000 0.000 0.277 164 L C -0.657 176.123 176.870 -0.150 0.000 1.008 164 L CA -0.462 54.315 54.840 -0.105 0.000 0.846 164 L CB 0.670 42.678 42.059 -0.085 0.000 1.220 164 L HN 0.462 nan 8.230 nan 0.000 0.423 165 F N 3.359 123.314 119.950 0.008 0.000 2.471 165 F HA 0.268 4.795 4.527 0.000 0.000 0.353 165 F C 0.519 176.288 175.800 -0.051 0.000 1.113 165 F CA 0.059 58.059 58.000 0.000 0.000 1.262 165 F CB 0.530 39.538 39.000 0.014 0.000 1.146 165 F HN 0.219 nan 8.300 nan 0.000 0.578 166 L N 2.039 123.339 121.223 0.128 0.000 2.331 166 L HA 0.337 4.677 4.340 0.000 0.000 0.275 166 L C -0.079 176.785 176.870 -0.010 0.000 1.022 166 L CA -1.176 53.658 54.840 -0.009 0.000 0.812 166 L CB 1.249 43.292 42.059 -0.026 0.000 1.257 166 L HN 0.472 nan 8.230 nan 0.000 0.435 167 D N 1.942 122.255 120.400 -0.146 0.000 2.400 167 D HA 0.303 4.944 4.640 0.000 0.000 0.238 167 D C -0.729 175.572 176.300 0.003 0.000 1.157 167 D CA 0.449 54.379 54.000 -0.116 0.000 0.889 167 D CB 1.082 41.702 40.800 -0.300 0.000 1.199 167 D HN 0.398 nan 8.370 nan 0.000 0.436 168 I N 1.105 121.740 120.570 0.108 0.000 2.692 168 I HA 0.261 4.431 4.170 0.000 0.000 0.293 168 I C -1.401 174.810 176.117 0.158 0.000 1.200 168 I CA -0.710 60.703 61.300 0.187 0.000 1.036 168 I CB 1.409 39.567 38.000 0.264 0.000 1.258 168 I HN 0.054 nan 8.210 nan 0.000 0.421 169 K N 6.676 127.126 120.400 0.085 0.000 2.679 169 K HA 0.406 4.726 4.320 0.000 0.000 0.188 169 K C 0.550 177.140 176.600 -0.017 0.000 1.055 169 K CA -0.136 56.175 56.287 0.040 0.000 1.006 169 K CB 1.529 34.030 32.500 0.002 0.000 1.317 169 K HN 0.780 nan 8.250 nan 0.000 0.584 170 A N 1.843 124.726 122.820 0.105 0.000 1.903 170 A HA -0.239 4.081 4.320 0.000 0.000 0.219 170 A C 1.891 179.531 177.584 0.093 0.000 1.191 170 A CA 1.751 53.888 52.037 0.167 0.000 0.638 170 A CB -0.172 19.009 19.000 0.300 0.000 0.823 170 A HN 0.660 nan 8.150 nan 0.000 0.451 171 E N -0.587 119.654 120.200 0.069 0.000 2.153 171 E HA -0.158 4.192 4.350 0.000 0.000 0.194 171 E C 1.696 178.297 176.600 0.001 0.000 0.988 171 E CA 1.279 57.705 56.400 0.043 0.000 0.811 171 E CB -0.100 29.615 29.700 0.026 0.000 0.746 171 E HN 0.617 nan 8.360 nan 0.000 0.466 172 K N 0.093 120.470 120.400 -0.039 0.000 2.444 172 K HA 0.129 4.450 4.320 0.000 0.000 0.193 172 K C -0.017 176.507 176.600 -0.127 0.000 1.024 172 K CA -0.025 56.217 56.287 -0.075 0.000 1.077 172 K CB 0.337 32.781 32.500 -0.093 0.000 0.833 172 K HN -0.008 nan 8.250 nan 0.000 0.517 173 R N 0.365 120.764 120.500 -0.167 0.000 3.531 173 R HA -0.160 4.180 4.340 0.000 0.000 0.280 173 R C -0.709 175.190 176.300 -0.668 0.000 1.130 173 R CA 0.571 56.487 56.100 -0.305 0.000 0.757 173 R CB -2.026 28.238 30.300 -0.059 0.000 1.218 173 R HN 0.232 nan 8.270 nan 0.000 0.454 174 M N 0.878 120.070 119.600 -0.681 0.000 2.205 174 M HA 0.359 4.839 4.480 0.000 0.000 0.344 174 M C -0.900 175.045 176.300 -0.593 0.000 1.085 174 M CA -0.372 54.625 55.300 -0.504 0.000 1.001 174 M CB 1.248 33.716 32.600 -0.220 0.000 1.626 174 M HN -0.037 nan 8.290 nan 0.000 0.442 175 Y N 2.681 123.061 120.300 0.134 0.000 2.332 175 Y HA 0.418 4.968 4.550 0.000 0.000 0.326 175 Y C 0.021 175.961 175.900 0.067 0.000 0.978 175 Y CA -0.984 57.170 58.100 0.091 0.000 1.205 175 Y CB 1.276 39.752 38.460 0.027 0.000 1.131 175 Y HN 0.647 nan 8.280 nan 0.000 0.462 176 M N 4.557 124.229 119.600 0.120 0.000 2.269 176 M HA 0.117 4.597 4.480 0.000 0.000 0.350 176 M C 0.181 176.464 176.300 -0.027 0.000 1.429 176 M CA 0.366 55.643 55.300 -0.038 0.000 1.063 176 M CB 0.396 32.750 32.600 -0.411 0.000 1.841 176 M HN 0.891 nan 8.290 nan 0.000 0.455 177 T N 2.394 116.954 114.554 0.011 0.000 2.874 177 T HA 0.560 4.910 4.350 0.000 0.000 0.281 177 T C 1.052 175.870 174.700 0.197 0.000 0.994 177 T CA -0.423 61.702 62.100 0.041 0.000 1.015 177 T CB 1.423 70.370 68.868 0.131 0.000 1.028 177 T HN 0.747 nan 8.240 nan 0.000 0.523 178 A N 1.710 124.781 122.820 0.417 0.000 1.972 178 A HA -0.105 4.215 4.320 0.000 0.000 0.219 178 A C 2.097 179.809 177.584 0.214 0.000 1.169 178 A CA 1.767 53.916 52.037 0.187 0.000 0.635 178 A CB -1.283 17.689 19.000 -0.047 0.000 0.810 178 A HN 0.910 nan 8.150 nan 0.000 0.446 179 N N 0.310 119.206 118.700 0.327 0.000 2.084 179 N HA -0.144 4.596 4.740 0.000 0.000 0.190 179 N C 1.602 177.223 175.510 0.185 0.000 1.030 179 N CA 1.719 54.935 53.050 0.278 0.000 0.849 179 N CB -0.334 38.312 38.487 0.264 0.000 1.012 179 N HN 0.662 nan 8.380 nan 0.000 0.423 180 E N 0.333 120.624 120.200 0.152 0.000 2.110 180 E HA -0.095 4.255 4.350 0.000 0.000 0.193 180 E C 1.961 178.593 176.600 0.053 0.000 0.988 180 E CA 0.963 57.432 56.400 0.114 0.000 0.804 180 E CB -0.133 29.643 29.700 0.127 0.000 0.745 180 E HN 0.441 nan 8.360 nan 0.000 0.458 181 A N 1.091 123.913 122.820 0.003 0.000 1.898 181 A HA -0.163 4.157 4.320 0.000 0.000 0.216 181 A C 2.152 179.696 177.584 -0.066 0.000 1.181 181 A CA 1.216 53.194 52.037 -0.097 0.000 0.620 181 A CB -0.381 18.540 19.000 -0.132 0.000 0.819 181 A HN 0.125 nan 8.150 nan 0.000 0.442 182 M N -0.750 118.886 119.600 0.060 0.000 2.132 182 M HA -0.130 4.350 4.480 0.000 0.000 0.263 182 M C 2.027 178.452 176.300 0.208 0.000 1.065 182 M CA 1.246 56.657 55.300 0.184 0.000 1.122 182 M CB -0.380 32.425 32.600 0.341 0.000 1.365 182 M HN 0.372 nan 8.290 nan 0.000 0.411 183 E N 0.640 120.945 120.200 0.175 0.000 2.077 183 E HA -0.153 4.197 4.350 0.000 0.000 0.193 183 E C 2.091 178.803 176.600 0.188 0.000 0.989 183 E CA 1.259 57.768 56.400 0.181 0.000 0.800 183 E CB -0.437 29.357 29.700 0.157 0.000 0.746 183 E HN 0.538 nan 8.360 nan 0.000 0.452 184 L N 0.480 121.801 121.223 0.164 0.000 2.046 184 L HA -0.177 4.163 4.340 0.000 0.000 0.208 184 L C 2.668 179.707 176.870 0.283 0.000 1.077 184 L CA 0.782 55.780 54.840 0.264 0.000 0.747 184 L CB -0.419 41.743 42.059 0.172 0.000 0.896 184 L HN 0.093 nan 8.230 nan 0.000 0.432 185 L N -0.628 120.661 121.223 0.109 0.000 2.083 185 L HA -0.240 4.100 4.340 0.000 0.000 0.209 185 L C 2.484 179.471 176.870 0.194 0.000 1.083 185 L CA 1.156 56.005 54.840 0.015 0.000 0.752 185 L CB -0.326 41.233 42.059 -0.833 0.000 0.899 185 L HN 0.263 nan 8.230 nan 0.000 0.433 186 L N -0.600 120.795 121.223 0.287 0.000 2.131 186 L HA -0.230 4.110 4.340 0.000 0.000 0.210 186 L C 2.558 179.537 176.870 0.182 0.000 1.092 186 L CA 1.306 56.343 54.840 0.328 0.000 0.759 186 L CB -0.389 41.846 42.059 0.293 0.000 0.903 186 L HN 0.239 nan 8.230 nan 0.000 0.435 187 K N -0.575 119.911 120.400 0.144 0.000 2.103 187 K HA -0.091 4.229 4.320 0.000 0.000 0.204 187 K C 2.011 178.548 176.600 -0.105 0.000 1.052 187 K CA 0.935 57.243 56.287 0.034 0.000 0.945 187 K CB -0.054 32.493 32.500 0.078 0.000 0.722 187 K HN 0.113 nan 8.250 nan 0.000 0.443 188 V N 1.468 121.332 119.914 -0.084 0.000 2.427 188 V HA -0.207 3.913 4.120 0.000 0.000 0.248 188 V C 2.275 178.141 176.094 -0.380 0.000 1.051 188 V CA 1.831 63.950 62.300 -0.302 0.000 1.048 188 V CB -0.370 31.300 31.823 -0.255 0.000 0.666 188 V HN 0.323 nan 8.190 nan 0.000 0.456 189 E N 0.932 121.087 120.200 -0.075 0.000 2.077 189 E HA -0.237 4.113 4.350 0.000 0.000 0.193 189 E C 1.828 178.420 176.600 -0.013 0.000 0.989 189 E CA 1.746 58.194 56.400 0.080 0.000 0.800 189 E CB -0.407 29.487 29.700 0.323 0.000 0.746 189 E HN 0.576 nan 8.360 nan 0.000 0.452 190 D N -0.541 119.846 120.400 -0.021 0.000 2.218 190 D HA -0.151 4.489 4.640 0.000 0.000 0.204 190 D C 1.784 178.028 176.300 -0.094 0.000 0.976 190 D CA 1.079 55.057 54.000 -0.037 0.000 0.853 190 D CB -0.126 40.658 40.800 -0.027 0.000 0.939 190 D HN 0.270 nan 8.370 nan 0.000 0.481 191 M N 0.803 120.300 119.600 -0.172 0.000 2.134 191 M HA -0.041 4.439 4.480 0.000 0.000 0.262 191 M C 1.695 177.877 176.300 -0.198 0.000 1.076 191 M CA 1.630 56.804 55.300 -0.209 0.000 1.143 191 M CB 0.103 32.520 32.600 -0.307 0.000 1.346 191 M HN -0.268 nan 8.290 nan 0.000 0.421 192 K N -0.186 120.050 120.400 -0.273 0.000 2.305 192 K HA 0.057 4.377 4.320 0.000 0.000 0.199 192 K C -0.068 176.491 176.600 -0.068 0.000 1.047 192 K CA 0.225 56.384 56.287 -0.214 0.000 0.976 192 K CB 0.057 32.322 32.500 -0.391 0.000 0.765 192 K HN 0.264 nan 8.250 nan 0.000 0.474 193 K N 0.122 120.502 120.400 -0.034 0.000 3.278 193 K HA -0.193 4.127 4.320 0.000 0.000 0.270 193 K C 0.601 177.258 176.600 0.094 0.000 0.955 193 K CA 0.159 56.470 56.287 0.040 0.000 0.723 193 K CB -1.685 30.820 32.500 0.007 0.000 1.382 193 K HN 0.512 nan 8.250 nan 0.000 0.461 194 G N -0.194 108.731 108.800 0.208 0.000 3.088 194 G HA2 0.315 4.275 3.960 0.000 0.000 0.217 194 G HA3 0.315 4.275 3.960 0.000 0.000 0.217 194 G C 1.012 175.994 174.900 0.137 0.000 1.159 194 G CA 0.377 45.594 45.100 0.196 0.000 0.760 194 G HN 0.795 nan 8.290 nan 0.000 0.550 195 G N -0.381 108.507 108.800 0.146 0.000 2.198 195 G HA2 -0.287 3.673 3.960 0.000 0.000 0.260 195 G HA3 -0.287 3.673 3.960 0.000 0.000 0.260 195 G C 0.955 175.891 174.900 0.061 0.000 1.025 195 G CA 0.510 45.662 45.100 0.086 0.000 0.769 195 G HN 0.498 nan 8.290 nan 0.000 0.507 196 V N -1.548 118.412 119.914 0.077 0.000 2.599 196 V HA 0.410 4.530 4.120 0.000 0.000 0.245 196 V C 0.831 176.980 176.094 0.092 0.000 1.046 196 V CA 1.713 63.986 62.300 -0.044 0.000 1.065 196 V CB 0.049 31.603 31.823 -0.448 0.000 0.703 196 V HN 0.454 nan 8.190 nan 0.000 0.464 197 F N 1.317 121.288 119.950 0.034 0.000 2.659 197 F HA 0.566 5.093 4.527 0.000 0.000 0.342 197 F C 0.045 175.910 175.800 0.109 0.000 1.168 197 F CA -0.380 57.668 58.000 0.080 0.000 1.003 197 F CB 1.372 40.454 39.000 0.137 0.000 1.267 197 F HN 0.089 nan 8.300 nan 0.000 0.463 198 T N 0.120 114.556 114.554 -0.197 0.000 2.742 198 T HA 0.312 4.662 4.350 0.000 0.000 0.282 198 T C 0.517 175.092 174.700 -0.208 0.000 1.025 198 T CA -0.668 61.372 62.100 -0.100 0.000 1.020 198 T CB 1.424 70.264 68.868 -0.046 0.000 1.317 198 T HN 0.298 nan 8.240 nan 0.000 0.538 199 D N 0.429 120.774 120.400 -0.092 0.000 2.263 199 D HA -0.044 4.596 4.640 0.000 0.000 0.208 199 D C 0.848 177.089 176.300 -0.099 0.000 0.971 199 D CA 1.010 54.966 54.000 -0.073 0.000 0.867 199 D CB -0.013 40.770 40.800 -0.028 0.000 0.929 199 D HN 0.530 nan 8.370 nan 0.000 0.492 200 D N 0.060 120.375 120.400 -0.142 0.000 2.339 200 D HA 0.003 4.643 4.640 0.000 0.000 0.217 200 D C 0.208 176.443 176.300 -0.109 0.000 1.050 200 D CA 0.223 54.099 54.000 -0.208 0.000 0.856 200 D CB 0.338 40.995 40.800 -0.237 0.000 0.922 200 D HN 0.006 nan 8.370 nan 0.000 0.518 201 T N 1.697 116.168 114.554 -0.139 0.000 2.901 201 T HA 0.144 4.494 4.350 0.000 0.000 0.301 201 T C 0.209 174.909 174.700 -0.001 0.000 1.012 201 T CA -0.440 61.577 62.100 -0.139 0.000 1.135 201 T CB 1.205 69.821 68.868 -0.420 0.000 0.936 201 T HN -0.049 nan 8.240 nan 0.000 0.539 202 L N 6.309 127.568 121.223 0.060 0.000 2.331 202 L HA 0.607 4.947 4.340 0.000 0.000 0.278 202 L C -0.283 176.560 176.870 -0.045 0.000 1.106 202 L CA -0.111 54.736 54.840 0.012 0.000 0.824 202 L CB 0.416 42.467 42.059 -0.014 0.000 1.142 202 L HN 0.518 nan 8.230 nan 0.000 0.443 203 V N 3.104 122.983 119.914 -0.059 0.000 3.102 203 V HA 0.837 4.958 4.120 0.000 0.000 0.312 203 V C -0.917 175.129 176.094 -0.079 0.000 1.135 203 V CA -0.791 61.492 62.300 -0.029 0.000 1.022 203 V CB 1.962 33.819 31.823 0.057 0.000 1.056 203 V HN 0.503 nan 8.190 nan 0.000 0.436 204 V N 1.432 121.292 119.914 -0.091 0.000 2.709 204 V HA 0.690 4.810 4.120 0.000 0.000 0.308 204 V C -0.529 175.460 176.094 -0.176 0.000 1.062 204 V CA -0.497 61.727 62.300 -0.128 0.000 0.901 204 V CB 1.892 33.644 31.823 -0.120 0.000 1.003 204 V HN 0.838 nan 8.190 nan 0.000 0.425 205 V N 5.253 125.004 119.914 -0.270 0.000 2.555 205 V HA 0.584 4.704 4.120 0.000 0.000 0.302 205 V C -0.815 175.087 176.094 -0.321 0.000 1.038 205 V CA -0.632 61.416 62.300 -0.420 0.000 0.887 205 V CB 1.838 33.081 31.823 -0.966 0.000 0.991 205 V HN 0.652 nan 8.190 nan 0.000 0.434 206 L N 4.746 125.814 121.223 -0.258 0.000 2.372 206 L HA 0.921 5.261 4.340 0.000 0.000 0.274 206 L C -0.154 176.615 176.870 -0.169 0.000 0.988 206 L CA -0.338 54.398 54.840 -0.174 0.000 0.833 206 L CB 1.292 43.283 42.059 -0.113 0.000 1.236 206 L HN 0.763 nan 8.230 nan 0.000 0.410 207 A N 4.525 127.247 122.820 -0.163 0.000 2.343 207 A HA 0.789 5.109 4.320 0.000 0.000 0.316 207 A C 0.093 177.666 177.584 -0.019 0.000 1.104 207 A CA -0.583 51.398 52.037 -0.092 0.000 0.768 207 A CB 0.647 19.503 19.000 -0.240 0.000 1.213 207 A HN 0.796 nan 8.150 nan 0.000 0.456 208 R N -0.271 120.260 120.500 0.051 0.000 3.336 208 R HA -0.177 4.163 4.340 0.000 0.000 0.260 208 R C 0.482 176.712 176.300 -0.117 0.000 1.032 208 R CA 0.489 56.593 56.100 0.006 0.000 0.693 208 R CB -2.252 28.024 30.300 -0.040 0.000 1.134 208 R HN 1.429 nan 8.270 nan 0.000 0.433 209 A N 0.117 122.911 122.820 -0.042 0.000 2.520 209 A HA 0.445 4.765 4.320 0.000 0.000 0.235 209 A C 1.720 179.272 177.584 -0.053 0.000 1.065 209 A CA 1.059 53.062 52.037 -0.057 0.000 0.764 209 A CB 0.192 19.179 19.000 -0.021 0.000 1.002 209 A HN 1.074 nan 8.150 nan 0.000 0.502 210 G N 0.390 109.148 108.800 -0.070 0.000 2.308 210 G HA2 -0.184 3.776 3.960 0.000 0.000 0.221 210 G HA3 -0.184 3.776 3.960 0.000 0.000 0.221 210 G C 0.822 175.645 174.900 -0.127 0.000 1.032 210 G CA 0.818 45.907 45.100 -0.018 0.000 0.623 210 G HN 2.182 nan 8.290 nan 0.000 0.506 211 S N 1.135 116.542 115.700 -0.488 0.000 2.608 211 S HA 0.636 5.107 4.470 0.000 0.000 0.261 211 S C 1.513 175.951 174.600 -0.270 0.000 1.314 211 S CA -0.147 57.634 58.200 -0.698 0.000 0.992 211 S CB 1.090 63.545 63.200 -1.242 0.000 0.935 211 S HN 0.309 nan 8.310 nan 0.000 0.564 212 L N 0.592 121.717 121.223 -0.164 0.000 2.217 212 L HA 0.123 4.463 4.340 0.000 0.000 0.211 212 L C 0.621 177.440 176.870 -0.085 0.000 1.107 212 L CA 1.270 56.061 54.840 -0.081 0.000 0.783 212 L CB -1.350 40.689 42.059 -0.034 0.000 0.919 212 L HN 0.696 nan 8.230 nan 0.000 0.442 213 N N 0.633 119.265 118.700 -0.113 0.000 2.886 213 N HA 0.224 4.964 4.740 0.000 0.000 0.285 213 N C -2.306 173.141 175.510 -0.105 0.000 1.706 213 N CA -0.799 52.200 53.050 -0.085 0.000 0.904 213 N CB 1.315 39.770 38.487 -0.054 0.000 1.224 213 N HN 0.181 nan 8.380 nan 0.000 0.488 214 P HA 0.103 nan 4.420 nan 0.000 0.272 214 P C -0.191 177.070 177.300 -0.064 0.000 1.230 214 P CA 0.025 63.057 63.100 -0.113 0.000 0.788 214 P CB 0.983 32.616 31.700 -0.112 0.000 0.949 215 T N 2.693 117.216 114.554 -0.052 0.000 2.749 215 T HA 0.424 4.774 4.350 0.000 0.000 0.295 215 T C 0.335 175.005 174.700 -0.050 0.000 0.936 215 T CA -0.065 62.021 62.100 -0.022 0.000 1.060 215 T CB -0.305 68.577 68.868 0.024 0.000 0.904 215 T HN 0.217 nan 8.240 nan 0.000 0.500 216 I N 4.562 125.113 120.570 -0.031 0.000 2.411 216 I HA 0.466 4.636 4.170 0.000 0.000 0.284 216 I C 0.043 176.143 176.117 -0.028 0.000 1.012 216 I CA -0.849 60.426 61.300 -0.042 0.000 1.119 216 I CB 0.940 38.935 38.000 -0.009 0.000 1.261 216 I HN 0.232 nan 8.210 nan 0.000 0.448 217 R N 4.511 124.979 120.500 -0.054 0.000 2.686 217 R HA 0.866 5.206 4.340 0.000 0.000 0.283 217 R C -1.154 175.110 176.300 -0.060 0.000 0.978 217 R CA -0.929 55.165 56.100 -0.010 0.000 0.897 217 R CB 2.632 33.018 30.300 0.144 0.000 1.192 217 R HN 0.697 nan 8.270 nan 0.000 0.457 218 A N 0.674 123.462 122.820 -0.053 0.000 2.414 218 A HA 0.916 5.236 4.320 0.000 0.000 0.306 218 A C -0.440 177.065 177.584 -0.131 0.000 1.054 218 A CA -0.197 51.782 52.037 -0.097 0.000 0.724 218 A CB 2.201 21.139 19.000 -0.103 0.000 1.267 218 A HN 0.808 nan 8.150 nan 0.000 0.418 219 G N -0.285 108.402 108.800 -0.188 0.000 2.321 219 G HA2 0.474 4.434 3.960 0.000 0.000 0.296 219 G HA3 0.474 4.434 3.960 0.000 0.000 0.296 219 G C -1.811 172.904 174.900 -0.309 0.000 1.287 219 G CA -0.724 44.183 45.100 -0.322 0.000 0.846 219 G HN 0.634 nan 8.290 nan 0.000 0.508 220 Y N 0.017 120.308 120.300 -0.016 0.000 2.309 220 Y HA 0.385 4.935 4.550 0.000 0.000 0.327 220 Y C 2.004 177.887 175.900 -0.029 0.000 1.172 220 Y CA -0.320 57.753 58.100 -0.045 0.000 1.280 220 Y CB 1.249 39.681 38.460 -0.046 0.000 1.234 220 Y HN 0.226 nan 8.280 nan 0.000 0.512 221 V N 2.699 122.662 119.914 0.082 0.000 2.278 221 V HA -0.398 3.722 4.120 0.000 0.000 0.251 221 V C 2.168 178.318 176.094 0.093 0.000 1.062 221 V CA 2.593 64.920 62.300 0.045 0.000 1.038 221 V CB -0.635 31.114 31.823 -0.123 0.000 0.646 221 V HN 0.921 nan 8.190 nan 0.000 0.447 222 K N -0.050 120.397 120.400 0.079 0.000 2.218 222 K HA -0.239 4.081 4.320 0.000 0.000 0.205 222 K C 1.427 178.080 176.600 0.087 0.000 1.046 222 K CA 2.148 58.479 56.287 0.073 0.000 0.933 222 K CB -0.380 32.146 32.500 0.043 0.000 0.728 222 K HN 0.462 nan 8.250 nan 0.000 0.454 223 D N 0.421 120.889 120.400 0.112 0.000 2.277 223 D HA 0.013 4.653 4.640 0.000 0.000 0.209 223 D C 1.734 178.086 176.300 0.087 0.000 0.970 223 D CA 0.606 54.660 54.000 0.092 0.000 0.874 223 D CB 0.173 41.033 40.800 0.100 0.000 0.982 223 D HN 0.137 nan 8.370 nan 0.000 0.504 224 L N 0.862 122.165 121.223 0.133 0.000 2.477 224 L HA 0.181 4.521 4.340 0.000 0.000 0.220 224 L C 2.150 179.166 176.870 0.243 0.000 1.106 224 L CA 0.282 55.252 54.840 0.218 0.000 0.851 224 L CB -0.179 42.077 42.059 0.328 0.000 0.994 224 L HN -0.052 nan 8.230 nan 0.000 0.462 225 I N -0.428 120.258 120.570 0.193 0.000 2.530 225 I HA -0.308 3.862 4.170 0.000 0.000 0.257 225 I C 1.884 178.086 176.117 0.142 0.000 1.179 225 I CA 1.420 62.839 61.300 0.198 0.000 1.440 225 I CB 0.090 38.193 38.000 0.172 0.000 1.087 225 I HN 0.240 nan 8.210 nan 0.000 0.440 226 R N -0.008 120.532 120.500 0.068 0.000 2.472 226 R HA 0.174 4.514 4.340 0.000 0.000 0.279 226 R C 0.209 176.455 176.300 -0.089 0.000 0.953 226 R CA -0.197 55.911 56.100 0.014 0.000 1.088 226 R CB 0.320 30.631 30.300 0.019 0.000 1.197 226 R HN 0.319 nan 8.270 nan 0.000 0.536 227 E N 1.424 121.499 120.200 -0.208 0.000 2.354 227 E HA -0.030 4.320 4.350 0.000 0.000 0.269 227 E C -0.866 175.280 176.600 -0.757 0.000 1.036 227 E CA -0.375 55.739 56.400 -0.476 0.000 0.876 227 E CB 0.820 30.161 29.700 -0.597 0.000 1.009 227 E HN -0.110 nan 8.360 nan 0.000 0.416 228 D N 3.711 123.800 120.400 -0.519 0.000 2.339 228 D HA 0.048 4.688 4.640 0.000 0.000 0.241 228 D C -0.519 175.528 176.300 -0.423 0.000 1.183 228 D CA -0.169 53.623 54.000 -0.347 0.000 0.859 228 D CB 0.193 40.909 40.800 -0.141 0.000 1.067 228 D HN 0.357 nan 8.370 nan 0.000 0.484 229 F N 2.280 122.254 119.950 0.039 0.000 2.693 229 F HA 0.357 4.885 4.527 0.000 0.000 0.303 229 F C 1.692 177.489 175.800 -0.006 0.000 1.097 229 F CA 0.318 58.280 58.000 -0.063 0.000 1.330 229 F CB -0.044 38.790 39.000 -0.276 0.000 1.067 229 F HN 0.581 nan 8.300 nan 0.000 0.565 230 G N 0.222 109.144 108.800 0.203 0.000 2.725 230 G HA2 -0.206 3.754 3.960 0.000 0.000 0.220 230 G HA3 -0.206 3.754 3.960 0.000 0.000 0.220 230 G C -0.818 174.277 174.900 0.326 0.000 1.357 230 G CA -1.036 44.185 45.100 0.201 0.000 0.866 230 G HN 0.042 nan 8.290 nan 0.000 0.548 231 D N 2.206 122.742 120.400 0.228 0.000 2.378 231 D HA 0.398 5.038 4.640 0.000 0.000 0.238 231 D C -1.210 175.228 176.300 0.231 0.000 1.180 231 D CA 0.112 54.227 54.000 0.190 0.000 0.895 231 D CB 0.528 41.404 40.800 0.126 0.000 1.192 231 D HN 0.375 nan 8.370 nan 0.000 0.438 232 P HA 0.209 nan 4.420 nan 0.000 0.275 232 P C -2.603 174.712 177.300 0.025 0.000 1.266 232 P CA -1.094 61.977 63.100 -0.048 0.000 0.793 232 P CB -0.111 31.511 31.700 -0.131 0.000 1.074 233 P HA 0.253 nan 4.420 nan 0.000 0.276 233 P C -0.727 176.734 177.300 0.269 0.000 1.244 233 P CA 0.101 63.244 63.100 0.072 0.000 0.801 233 P CB 0.883 32.618 31.700 0.058 0.000 1.006 234 H N 0.032 119.129 119.070 0.044 0.000 2.731 234 H HA 0.671 5.227 4.556 0.000 0.000 0.368 234 H C -0.606 174.710 175.328 -0.020 0.000 1.168 234 H CA -0.990 55.060 56.048 0.003 0.000 1.181 234 H CB 2.561 32.326 29.762 0.005 0.000 1.743 234 H HN 0.310 nan 8.280 nan 0.000 0.547 235 I N 2.161 122.760 120.570 0.048 0.000 2.686 235 I HA 0.232 4.402 4.170 0.000 0.000 0.295 235 I C -1.757 174.305 176.117 -0.091 0.000 1.114 235 I CA -0.951 60.330 61.300 -0.032 0.000 1.038 235 I CB 2.174 40.127 38.000 -0.078 0.000 1.238 235 I HN 0.332 nan 8.210 nan 0.000 0.420 236 L N 7.946 129.114 121.223 -0.092 0.000 2.346 236 L HA 0.693 5.033 4.340 0.000 0.000 0.276 236 L C -1.434 175.398 176.870 -0.063 0.000 1.006 236 L CA -0.161 54.626 54.840 -0.090 0.000 0.817 236 L CB 1.569 43.588 42.059 -0.066 0.000 1.272 236 L HN 0.442 nan 8.230 nan 0.000 0.421 237 I N 4.837 125.381 120.570 -0.043 0.000 2.545 237 I HA 0.434 4.604 4.170 0.000 0.000 0.292 237 I C -1.026 175.086 176.117 -0.008 0.000 1.040 237 I CA -0.922 60.371 61.300 -0.011 0.000 1.068 237 I CB 2.236 40.236 38.000 0.000 0.000 1.251 237 I HN 0.208 nan 8.210 nan 0.000 0.424 238 V N 7.445 127.364 119.914 0.008 0.000 2.293 238 V HA 0.309 4.429 4.120 0.000 0.000 0.275 238 V C -2.263 173.807 176.094 -0.040 0.000 1.021 238 V CA -1.737 60.583 62.300 0.033 0.000 0.815 238 V CB 1.044 32.941 31.823 0.122 0.000 1.025 238 V HN 0.533 nan 8.190 nan 0.000 0.448 239 P HA 0.248 nan 4.420 nan 0.000 0.269 239 P C 0.512 177.851 177.300 0.065 0.000 1.215 239 P CA 0.366 63.405 63.100 -0.103 0.000 0.780 239 P CB 0.878 32.437 31.700 -0.236 0.000 0.898 240 G N 1.121 110.067 108.800 0.243 0.000 2.695 240 G HA2 0.254 4.214 3.960 0.000 0.000 0.213 240 G HA3 0.254 4.214 3.960 0.000 0.000 0.213 240 G C -0.612 174.307 174.900 0.032 0.000 1.406 240 G CA -0.562 44.556 45.100 0.029 0.000 1.049 240 G HN 0.431 nan 8.290 nan 0.000 0.573 241 K N 0.077 120.462 120.400 -0.026 0.000 2.416 241 K HA 0.201 4.521 4.320 0.000 0.000 0.283 241 K C -0.096 176.513 176.600 0.015 0.000 1.037 241 K CA -0.036 56.238 56.287 -0.021 0.000 0.995 241 K CB -0.011 32.458 32.500 -0.053 0.000 0.938 241 K HN 0.194 nan 8.250 nan 0.000 0.475 242 L N 4.117 125.352 121.223 0.020 0.000 2.375 242 L HA 0.218 4.558 4.340 0.000 0.000 0.271 242 L C 0.271 177.152 176.870 0.017 0.000 1.107 242 L CA -0.740 54.127 54.840 0.045 0.000 0.806 242 L CB 0.722 42.783 42.059 0.003 0.000 1.146 242 L HN 0.658 nan 8.230 nan 0.000 0.447 243 H N 0.943 119.998 119.070 -0.026 0.000 2.547 243 H HA 0.218 4.774 4.556 0.000 0.000 0.362 243 H C 1.018 176.344 175.328 -0.004 0.000 1.181 243 H CA -0.044 56.011 56.048 0.013 0.000 1.376 243 H CB 1.249 31.052 29.762 0.068 0.000 1.488 243 H HN 0.479 nan 8.280 nan 0.000 0.583 244 I N 1.217 121.860 120.570 0.123 0.000 2.208 244 I HA -0.279 3.891 4.170 0.000 0.000 0.245 244 I C 2.287 178.453 176.117 0.082 0.000 1.097 244 I CA 1.210 62.556 61.300 0.077 0.000 1.363 244 I CB -0.174 37.866 38.000 0.067 0.000 1.051 244 I HN 0.417 nan 8.210 nan 0.000 0.413 245 V N 0.755 120.740 119.914 0.119 0.000 2.626 245 V HA -0.242 3.878 4.120 0.000 0.000 0.252 245 V C 2.246 178.365 176.094 0.042 0.000 1.067 245 V CA 1.925 64.284 62.300 0.098 0.000 1.081 245 V CB -0.327 31.582 31.823 0.143 0.000 0.686 245 V HN 0.432 nan 8.190 nan 0.000 0.468 246 E N 0.210 120.383 120.200 -0.045 0.000 2.047 246 E HA -0.140 4.210 4.350 0.000 0.000 0.191 246 E C 2.325 178.911 176.600 -0.024 0.000 0.987 246 E CA 1.261 57.581 56.400 -0.132 0.000 0.799 246 E CB -0.377 29.185 29.700 -0.230 0.000 0.752 246 E HN 0.671 nan 8.360 nan 0.000 0.449 247 A N 1.624 124.439 122.820 -0.007 0.000 1.908 247 A HA -0.260 4.060 4.320 0.000 0.000 0.218 247 A C 1.931 179.528 177.584 0.020 0.000 1.181 247 A CA 1.587 53.623 52.037 -0.002 0.000 0.627 247 A CB -0.480 18.519 19.000 -0.001 0.000 0.818 247 A HN 0.185 nan 8.150 nan 0.000 0.445 248 E N -1.746 118.479 120.200 0.042 0.000 2.085 248 E HA -0.234 4.116 4.350 0.000 0.000 0.194 248 E C 1.908 178.543 176.600 0.059 0.000 0.994 248 E CA 1.573 57.998 56.400 0.043 0.000 0.801 248 E CB -0.332 29.401 29.700 0.055 0.000 0.743 248 E HN 0.801 nan 8.360 nan 0.000 0.453 249 Y N 1.419 121.696 120.300 -0.037 0.000 2.200 249 Y HA -0.154 4.396 4.550 0.000 0.000 0.290 249 Y C 1.985 177.851 175.900 -0.056 0.000 1.137 249 Y CA 1.212 59.287 58.100 -0.041 0.000 1.163 249 Y CB -0.104 38.330 38.460 -0.043 0.000 0.988 249 Y HN -0.061 nan 8.280 nan 0.000 0.518 250 L N -1.302 120.019 121.223 0.163 0.000 2.083 250 L HA -0.231 4.109 4.340 0.000 0.000 0.209 250 L C 2.274 179.119 176.870 -0.041 0.000 1.083 250 L CA 1.116 55.989 54.840 0.054 0.000 0.752 250 L CB -0.730 41.326 42.059 -0.005 0.000 0.899 250 L HN 0.134 nan 8.230 nan 0.000 0.433 251 V N -0.644 119.243 119.914 -0.045 0.000 2.283 251 V HA -0.189 3.932 4.120 0.000 0.000 0.243 251 V C 2.492 178.533 176.094 -0.089 0.000 1.039 251 V CA 1.530 63.792 62.300 -0.062 0.000 1.016 251 V CB -0.373 31.424 31.823 -0.042 0.000 0.650 251 V HN 0.391 nan 8.190 nan 0.000 0.449 252 E N -0.211 119.921 120.200 -0.114 0.000 2.106 252 E HA -0.089 4.261 4.350 0.000 0.000 0.192 252 E C 2.045 178.514 176.600 -0.218 0.000 0.984 252 E CA 1.149 57.459 56.400 -0.149 0.000 0.806 252 E CB -0.007 29.604 29.700 -0.149 0.000 0.750 252 E HN 0.452 nan 8.360 nan 0.000 0.458 253 I N -0.653 119.709 120.570 -0.346 0.000 3.616 253 I HA 0.097 4.267 4.170 0.000 0.000 0.296 253 I C 1.699 177.686 176.117 -0.215 0.000 1.226 253 I CA 0.426 61.490 61.300 -0.393 0.000 1.394 253 I CB -0.577 36.892 38.000 -0.886 0.000 1.171 253 I HN -0.143 nan 8.210 nan 0.000 0.442 254 A N 0.290 123.021 122.820 -0.149 0.000 2.423 254 A HA 0.506 4.826 4.320 0.000 0.000 0.246 254 A C 1.615 179.163 177.584 -0.060 0.000 1.278 254 A CA 0.449 52.445 52.037 -0.068 0.000 0.903 254 A CB -0.537 18.449 19.000 -0.023 0.000 0.997 254 A HN 0.481 nan 8.150 nan 0.000 0.510 255 G N -0.658 108.098 108.800 -0.074 0.000 2.249 255 G HA2 0.033 3.993 3.960 0.000 0.000 0.273 255 G HA3 0.033 3.993 3.960 0.000 0.000 0.273 255 G C 0.502 175.363 174.900 -0.065 0.000 1.036 255 G CA 0.560 45.624 45.100 -0.060 0.000 0.824 255 G HN 1.577 nan 8.290 nan 0.000 0.504 256 A N -0.074 122.697 122.820 -0.082 0.000 2.366 256 A HA 0.689 5.009 4.320 0.000 0.000 0.249 256 A C -1.334 176.184 177.584 -0.109 0.000 1.084 256 A CA -0.914 51.052 52.037 -0.118 0.000 0.794 256 A CB 0.331 19.254 19.000 -0.129 0.000 1.034 256 A HN 0.215 nan 8.150 nan 0.000 0.491 257 P HA 0.089 nan 4.420 nan 0.000 0.264 257 P C 0.432 177.705 177.300 -0.047 0.000 1.193 257 P CA 0.052 63.103 63.100 -0.081 0.000 0.763 257 P CB 0.395 32.042 31.700 -0.089 0.000 0.810 258 R N 3.055 123.544 120.500 -0.019 0.000 2.249 258 R HA -0.189 4.152 4.340 0.000 0.000 0.230 258 R C 1.808 178.111 176.300 0.006 0.000 1.121 258 R CA 1.357 57.450 56.100 -0.010 0.000 0.997 258 R CB -0.287 30.010 30.300 -0.006 0.000 0.867 258 R HN 0.670 nan 8.270 nan 0.000 0.465 259 E N 1.685 121.902 120.200 0.028 0.000 2.265 259 E HA -0.186 4.164 4.350 0.000 0.000 0.196 259 E C 1.888 178.517 176.600 0.048 0.000 0.996 259 E CA 1.176 57.605 56.400 0.049 0.000 0.832 259 E CB -0.512 29.242 29.700 0.090 0.000 0.756 259 E HN 0.607 nan 8.360 nan 0.000 0.491 260 I N -1.359 119.229 120.570 0.029 0.000 3.001 260 I HA -0.094 4.076 4.170 0.000 0.000 0.268 260 I C 2.032 178.152 176.117 0.006 0.000 1.267 260 I CA 0.529 61.839 61.300 0.017 0.000 1.472 260 I CB -0.221 37.760 38.000 -0.033 0.000 1.089 260 I HN 0.013 nan 8.210 nan 0.000 0.468 261 L N 1.006 122.231 121.223 0.005 0.000 2.191 261 L HA -0.027 4.313 4.340 0.000 0.000 0.212 261 L C 1.369 178.244 176.870 0.009 0.000 1.103 261 L CA 0.930 55.774 54.840 0.005 0.000 0.769 261 L CB -0.401 41.661 42.059 0.005 0.000 0.908 261 L HN 0.228 nan 8.230 nan 0.000 0.438 262 R N 0.774 121.281 120.500 0.012 0.000 2.891 262 R HA 0.222 4.562 4.340 0.000 0.000 0.248 262 R C -0.564 175.741 176.300 0.008 0.000 1.439 262 R CA -0.368 55.738 56.100 0.010 0.000 1.288 262 R CB 0.176 30.483 30.300 0.011 0.000 1.212 262 R HN -0.015 nan 8.270 nan 0.000 0.605 263 V N 2.736 122.650 119.914 0.002 0.000 2.715 263 V HA -0.021 4.099 4.120 0.000 0.000 0.299 263 V C 0.711 176.798 176.094 -0.011 0.000 1.054 263 V CA -0.278 62.019 62.300 -0.006 0.000 1.077 263 V CB 0.862 32.675 31.823 -0.017 0.000 0.972 263 V HN 0.619 nan 8.190 nan 0.000 0.484 264 N N 3.578 122.270 118.700 -0.013 0.000 2.645 264 N HA 0.249 4.989 4.740 0.000 0.000 0.233 264 N C -0.048 175.447 175.510 -0.025 0.000 1.058 264 N CA -0.173 52.867 53.050 -0.016 0.000 0.942 264 N CB 1.373 39.852 38.487 -0.013 0.000 1.210 264 N HN 0.622 nan 8.380 nan 0.000 0.512 265 V N 0.000 119.898 119.914 -0.027 0.000 2.409 265 V HA 0.000 4.120 4.120 0.000 0.000 0.244 265 V CA 0.000 62.279 62.300 -0.035 0.000 1.235 265 V CB 0.000 31.803 31.823 -0.033 0.000 1.184 265 V HN 0.000 nan 8.190 nan 0.000 0.556