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 2wob_1_A DATA FIRST_RESID 11 DATA SEQUENCE ASISVSYKCG VKDGTKNTIR ATINIKNTGT TPVNLSDIKV RYWFTSDGNE DATA SEQUENCE QNNFVCDYAA FGTDKVKGIV KKIENSVPGA DTYCEISFTE DAGRLAPGGS DATA SEQUENCE TGTIPFRIEG AAEYDQTDDY SYNSEMSDDF GDNTKITAYI KDKLKYGVEA 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.596 177.584 0.020 0.000 1.274 11 A CA 0.000 52.045 52.037 0.013 0.000 0.836 11 A CB 0.000 19.009 19.000 0.015 0.000 0.831 12 S N 1.292 117.003 115.700 0.020 0.000 2.556 12 S HA 0.904 5.374 4.470 0.000 0.000 0.271 12 S C -0.522 174.094 174.600 0.026 0.000 1.135 12 S CA -0.292 57.926 58.200 0.030 0.000 0.858 12 S CB 1.488 64.709 63.200 0.035 0.000 1.114 12 S HN 1.986 nan 8.310 nan 0.000 0.468 13 I N -0.826 119.769 120.570 0.041 0.000 2.934 13 I HA 0.908 5.078 4.170 0.000 0.000 0.306 13 I C -0.573 175.562 176.117 0.030 0.000 1.110 13 I CA -0.939 60.372 61.300 0.018 0.000 1.019 13 I CB 2.343 40.346 38.000 0.005 0.000 1.227 13 I HN 0.837 nan 8.210 nan 0.000 0.434 14 S N 2.576 118.232 115.700 -0.073 0.000 2.634 14 S HA 0.868 5.339 4.470 0.000 0.000 0.296 14 S C -0.896 173.404 174.600 -0.499 0.000 1.104 14 S CA -0.701 57.328 58.200 -0.285 0.000 0.920 14 S CB 2.067 65.207 63.200 -0.101 0.000 1.111 14 S HN 0.595 nan 8.310 nan 0.000 0.493 15 V N 2.205 121.460 119.914 -1.100 0.000 2.540 15 V HA 0.769 4.889 4.120 0.000 0.000 0.302 15 V C 0.043 175.945 176.094 -0.320 0.000 1.035 15 V CA -0.510 61.451 62.300 -0.565 0.000 0.873 15 V CB 1.595 33.160 31.823 -0.430 0.000 0.992 15 V HN 1.158 nan 8.190 nan 0.000 0.428 16 S N 3.986 119.686 115.700 -0.001 0.000 2.607 16 S HA 0.863 5.333 4.470 0.000 0.000 0.303 16 S C -1.202 173.681 174.600 0.472 0.000 1.086 16 S CA -0.687 57.643 58.200 0.216 0.000 0.995 16 S CB 2.131 65.446 63.200 0.193 0.000 1.084 16 S HN 0.905 nan 8.310 nan 0.000 0.507 17 Y N 0.478 120.997 120.300 0.365 0.000 2.479 17 Y HA 0.651 5.201 4.550 -0.000 0.000 0.338 17 Y C -1.144 174.719 175.900 -0.061 0.000 1.055 17 Y CA -0.680 57.561 58.100 0.235 0.000 1.023 17 Y CB 1.551 40.122 38.460 0.185 0.000 1.287 17 Y HN 0.973 nan 8.280 nan 0.000 0.447 18 K N 6.205 125.994 120.400 -1.018 0.000 2.397 18 K HA 0.537 4.857 4.320 0.000 0.000 0.253 18 K C -1.446 174.387 176.600 -1.277 0.000 0.932 18 K CA -0.742 54.790 56.287 -1.258 0.000 0.795 18 K CB 1.451 33.018 32.500 -1.556 0.000 1.159 18 K HN 0.891 nan 8.250 nan 0.000 0.424 19 C N 3.776 122.463 119.300 -1.022 0.000 2.637 19 C HA 0.477 4.937 4.460 0.000 0.000 0.418 19 C C 1.064 175.834 174.990 -0.366 0.000 1.319 19 C CA -0.074 58.590 59.018 -0.590 0.000 1.949 19 C CB -0.847 26.715 27.740 -0.297 0.000 2.639 19 C HN 0.891 nan 8.230 nan 0.000 0.594 20 G N 4.325 112.979 108.800 -0.244 0.000 2.544 20 G HA2 0.330 4.290 3.960 0.000 0.000 0.242 20 G HA3 0.330 4.290 3.960 0.000 0.000 0.242 20 G C 1.090 175.921 174.900 -0.115 0.000 1.247 20 G CA 0.161 45.142 45.100 -0.199 0.000 0.840 20 G HN 1.767 nan 8.290 nan 0.000 0.578 21 V N 0.261 120.107 119.914 -0.113 0.000 2.353 21 V HA -0.333 3.787 4.120 0.000 0.000 0.260 21 V C 1.999 178.072 176.094 -0.036 0.000 1.091 21 V CA 3.389 65.644 62.300 -0.076 0.000 1.088 21 V CB -0.968 30.814 31.823 -0.069 0.000 0.672 21 V HN 1.514 nan 8.190 nan 0.000 0.455 22 K N -2.400 117.990 120.400 -0.016 0.000 2.822 22 K HA -0.247 4.073 4.320 0.000 0.000 0.435 22 K C 0.373 176.977 176.600 0.006 0.000 0.376 22 K CA 1.029 57.327 56.287 0.018 0.000 1.927 22 K CB -2.105 30.416 32.500 0.035 0.000 0.613 22 K HN 0.564 nan 8.250 nan 0.000 0.386 23 D N -0.601 119.795 120.400 -0.007 0.000 3.841 23 D HA 0.006 4.646 4.640 0.000 0.000 0.276 23 D C 0.787 177.086 176.300 -0.001 0.000 2.088 23 D CA 4.026 58.021 54.000 -0.009 0.000 1.152 23 D CB -1.502 39.290 40.800 -0.014 0.000 0.944 23 D HN 1.397 nan 8.370 nan 0.000 1.144 24 G N -1.734 107.065 108.800 -0.002 0.000 2.680 24 G HA2 0.022 3.982 3.960 0.000 0.000 0.222 24 G HA3 0.022 3.982 3.960 0.000 0.000 0.222 24 G C 0.011 174.908 174.900 -0.005 0.000 1.460 24 G CA 0.906 46.002 45.100 -0.007 0.000 1.275 24 G HN 1.228 nan 8.290 nan 0.000 0.506 25 T N 1.593 116.143 114.554 -0.006 0.000 2.733 25 T HA 0.555 4.905 4.350 0.000 0.000 0.294 25 T C 1.002 175.709 174.700 0.012 0.000 0.956 25 T CA 0.276 62.375 62.100 -0.002 0.000 0.987 25 T CB 1.066 69.931 68.868 -0.006 0.000 0.920 25 T HN 0.360 nan 8.240 nan 0.000 0.470 26 K N 3.619 124.026 120.400 0.010 0.000 2.486 26 K HA 0.062 4.382 4.320 0.000 0.000 0.194 26 K C 0.617 177.240 176.600 0.037 0.000 1.033 26 K CA 0.366 56.667 56.287 0.024 0.000 1.004 26 K CB 0.143 32.647 32.500 0.008 0.000 0.798 26 K HN 0.582 nan 8.250 nan 0.000 0.495 27 N N 0.051 118.757 118.700 0.010 0.000 2.322 27 N HA 0.000 4.740 4.740 0.000 0.000 0.194 27 N C -0.636 174.951 175.510 0.128 0.000 1.126 27 N CA 0.279 53.304 53.050 -0.041 0.000 0.845 27 N CB 0.957 39.401 38.487 -0.072 0.000 0.976 27 N HN -0.119 nan 8.380 nan 0.000 0.475 28 T N 0.703 115.368 114.554 0.186 0.000 2.881 28 T HA 0.469 4.819 4.350 0.000 0.000 0.291 28 T C 0.037 174.767 174.700 0.050 0.000 0.990 28 T CA -0.479 61.700 62.100 0.131 0.000 0.976 28 T CB 1.661 70.544 68.868 0.025 0.000 0.970 28 T HN -0.094 nan 8.240 nan 0.000 0.438 29 I N 3.862 124.374 120.570 -0.096 0.000 2.342 29 I HA 0.416 4.586 4.170 0.000 0.000 0.291 29 I C 0.524 176.462 176.117 -0.297 0.000 1.010 29 I CA -0.516 60.626 61.300 -0.264 0.000 1.308 29 I CB 0.603 38.285 38.000 -0.530 0.000 1.400 29 I HN 0.271 nan 8.210 nan 0.000 0.488 30 R N 5.220 125.551 120.500 -0.282 0.000 2.686 30 R HA 0.911 5.251 4.340 0.000 0.000 0.286 30 R C -1.130 174.893 176.300 -0.461 0.000 0.969 30 R CA -0.912 54.962 56.100 -0.377 0.000 0.898 30 R CB 2.440 32.599 30.300 -0.235 0.000 1.183 30 R HN 0.736 nan 8.270 nan 0.000 0.456 31 A N 0.836 123.230 122.820 -0.710 0.000 2.586 31 A HA 0.677 4.997 4.320 0.000 0.000 0.290 31 A C -1.294 175.981 177.584 -0.515 0.000 1.086 31 A CA -0.608 51.073 52.037 -0.593 0.000 0.665 31 A CB 2.202 20.900 19.000 -0.503 0.000 1.279 31 A HN 0.498 nan 8.150 nan 0.000 0.423 32 T N 1.306 115.712 114.554 -0.246 0.000 2.881 32 T HA 0.653 5.003 4.350 0.000 0.000 0.290 32 T C -0.224 174.668 174.700 0.320 0.000 1.000 32 T CA -0.113 62.025 62.100 0.064 0.000 0.978 32 T CB 0.893 69.802 68.868 0.068 0.000 0.997 32 T HN 1.023 nan 8.240 nan 0.000 0.443 33 I N 0.366 121.234 120.570 0.497 0.000 3.023 33 I HA 0.875 5.045 4.170 0.000 0.000 0.312 33 I C -0.836 175.501 176.117 0.366 0.000 1.056 33 I CA -1.075 60.526 61.300 0.502 0.000 1.033 33 I CB 2.234 40.527 38.000 0.488 0.000 1.233 33 I HN 0.412 nan 8.210 nan 0.000 0.462 34 N N 2.531 121.372 118.700 0.235 0.000 2.397 34 N HA 0.540 5.280 4.740 0.000 0.000 0.291 34 N C -1.762 173.769 175.510 0.035 0.000 1.065 34 N CA -0.503 52.586 53.050 0.066 0.000 0.884 34 N CB 1.962 40.371 38.487 -0.129 0.000 1.551 34 N HN 0.721 nan 8.380 nan 0.000 0.487 35 I N 2.511 123.095 120.570 0.023 0.000 2.354 35 I HA 0.376 4.546 4.170 0.000 0.000 0.292 35 I C 0.029 176.115 176.117 -0.052 0.000 0.989 35 I CA -0.588 60.699 61.300 -0.022 0.000 1.188 35 I CB 1.322 39.315 38.000 -0.012 0.000 1.342 35 I HN 0.208 nan 8.210 nan 0.000 0.457 36 K N 4.341 124.700 120.400 -0.069 0.000 2.292 36 K HA 0.344 4.664 4.320 0.000 0.000 0.257 36 K C -0.673 175.898 176.600 -0.047 0.000 0.940 36 K CA -0.959 55.294 56.287 -0.058 0.000 0.811 36 K CB 1.806 34.272 32.500 -0.057 0.000 1.120 36 K HN 0.369 nan 8.250 nan 0.000 0.428 37 N N 1.956 120.633 118.700 -0.039 0.000 2.406 37 N HA 0.038 4.778 4.740 0.000 0.000 0.251 37 N C -0.129 175.371 175.510 -0.015 0.000 1.069 37 N CA -0.041 52.992 53.050 -0.027 0.000 0.947 37 N CB 0.930 39.398 38.487 -0.032 0.000 1.111 37 N HN 0.663 nan 8.380 nan 0.000 0.497 38 T N -0.186 114.365 114.554 -0.004 0.000 3.134 38 T HA 0.355 4.705 4.350 0.000 0.000 0.260 38 T C 0.899 175.604 174.700 0.009 0.000 1.027 38 T CA -0.451 61.653 62.100 0.006 0.000 0.913 38 T CB 0.243 69.124 68.868 0.020 0.000 1.046 38 T HN 0.317 nan 8.240 nan 0.000 0.553 39 G N 1.389 110.192 108.800 0.005 0.000 2.736 39 G HA2 0.467 4.427 3.960 0.000 0.000 0.229 39 G HA3 0.467 4.427 3.960 0.000 0.000 0.229 39 G C 0.752 175.653 174.900 0.001 0.000 1.380 39 G CA 0.044 45.147 45.100 0.006 0.000 1.040 39 G HN 0.285 nan 8.290 nan 0.000 0.568 40 T N -2.962 111.592 114.554 0.001 0.000 3.044 40 T HA 0.283 4.633 4.350 0.000 0.000 0.260 40 T C 0.724 175.422 174.700 -0.003 0.000 1.019 40 T CA 0.763 62.863 62.100 -0.001 0.000 0.921 40 T CB -0.111 68.757 68.868 0.001 0.000 1.053 40 T HN 0.765 nan 8.240 nan 0.000 0.533 41 T N -0.089 114.463 114.554 -0.004 0.000 2.908 41 T HA 0.681 5.031 4.350 0.000 0.000 0.290 41 T C -3.333 171.360 174.700 -0.012 0.000 1.034 41 T CA -2.323 59.773 62.100 -0.007 0.000 1.010 41 T CB 1.731 70.597 68.868 -0.004 0.000 1.068 41 T HN -0.207 nan 8.240 nan 0.000 0.481 42 P HA 0.403 nan 4.420 nan 0.000 0.269 42 P C -1.080 176.204 177.300 -0.026 0.000 1.209 42 P CA -0.475 62.610 63.100 -0.024 0.000 0.776 42 P CB 0.562 32.247 31.700 -0.025 0.000 0.876 43 V N 3.219 123.110 119.914 -0.038 0.000 2.588 43 V HA 0.279 4.399 4.120 0.000 0.000 0.304 43 V C -0.127 175.929 176.094 -0.064 0.000 1.042 43 V CA -0.854 61.423 62.300 -0.038 0.000 0.877 43 V CB 1.834 33.638 31.823 -0.031 0.000 0.996 43 V HN 0.457 nan 8.190 nan 0.000 0.425 44 N N 3.497 122.164 118.700 -0.056 0.000 2.513 44 N HA 0.274 5.014 4.740 0.000 0.000 0.268 44 N C 1.115 176.563 175.510 -0.103 0.000 1.180 44 N CA -0.202 52.800 53.050 -0.080 0.000 0.948 44 N CB 1.688 40.144 38.487 -0.051 0.000 1.083 44 N HN 0.581 nan 8.380 nan 0.000 0.455 45 L N 1.221 122.327 121.223 -0.195 0.000 2.129 45 L HA -0.251 4.089 4.340 0.000 0.000 0.212 45 L C 2.346 179.207 176.870 -0.015 0.000 1.087 45 L CA 1.300 55.969 54.840 -0.284 0.000 0.757 45 L CB -0.438 41.231 42.059 -0.651 0.000 0.896 45 L HN 0.621 nan 8.230 nan 0.000 0.434 46 S N -1.400 114.305 115.700 0.009 0.000 2.442 46 S HA -0.176 4.294 4.470 0.000 0.000 0.236 46 S C 1.396 176.038 174.600 0.070 0.000 1.007 46 S CA 1.208 59.451 58.200 0.072 0.000 0.965 46 S CB -0.348 62.866 63.200 0.024 0.000 0.773 46 S HN 0.394 nan 8.310 nan 0.000 0.504 47 D N 1.054 121.482 120.400 0.047 0.000 2.363 47 D HA 0.273 4.913 4.640 0.000 0.000 0.226 47 D C 0.290 176.648 176.300 0.096 0.000 1.020 47 D CA 0.306 54.339 54.000 0.055 0.000 0.892 47 D CB -0.017 40.802 40.800 0.031 0.000 0.900 47 D HN 0.491 nan 8.370 nan 0.000 0.531 48 I N 0.756 121.415 120.570 0.147 0.000 2.392 48 I HA 0.226 4.396 4.170 0.000 0.000 0.295 48 I C 0.270 176.545 176.117 0.263 0.000 0.985 48 I CA -0.519 60.899 61.300 0.197 0.000 1.221 48 I CB 1.444 39.537 38.000 0.155 0.000 1.366 48 I HN -0.444 nan 8.210 nan 0.000 0.467 49 K N 4.429 124.977 120.400 0.248 0.000 2.385 49 K HA 0.760 5.080 4.320 0.000 0.000 0.248 49 K C -1.520 175.253 176.600 0.289 0.000 0.955 49 K CA -0.801 55.599 56.287 0.188 0.000 0.816 49 K CB 3.018 35.543 32.500 0.041 0.000 1.250 49 K HN 0.206 nan 8.250 nan 0.000 0.434 50 V N 2.072 122.089 119.914 0.171 0.000 2.656 50 V HA 0.470 4.590 4.120 0.000 0.000 0.307 50 V C -0.706 175.460 176.094 0.120 0.000 1.051 50 V CA -0.873 61.551 62.300 0.206 0.000 0.893 50 V CB 1.807 33.740 31.823 0.183 0.000 0.999 50 V HN 0.640 nan 8.190 nan 0.000 0.426 51 R N 2.766 123.379 120.500 0.189 0.000 2.494 51 R HA 0.516 4.856 4.340 0.000 0.000 0.305 51 R C -1.703 174.616 176.300 0.030 0.000 0.959 51 R CA -0.715 55.351 56.100 -0.057 0.000 0.864 51 R CB 2.382 32.395 30.300 -0.479 0.000 1.159 51 R HN 0.729 nan 8.270 nan 0.000 0.446 52 Y N 2.445 122.711 120.300 -0.057 0.000 2.328 52 Y HA 0.328 4.878 4.550 0.000 0.000 0.337 52 Y C -1.326 174.729 175.900 0.259 0.000 0.966 52 Y CA -0.805 57.413 58.100 0.197 0.000 1.136 52 Y CB 0.918 39.555 38.460 0.296 0.000 1.170 52 Y HN 0.544 nan 8.280 nan 0.000 0.470 53 W N 8.619 130.003 121.300 0.140 0.000 2.433 53 W HA 0.565 5.225 4.660 -0.000 0.000 0.315 53 W C -1.101 175.608 176.519 0.317 0.000 1.087 53 W CA -0.738 56.779 57.345 0.288 0.000 1.205 53 W CB 0.936 30.560 29.460 0.274 0.000 1.288 53 W HN 0.478 nan 8.180 nan 0.000 0.504 54 F N -0.521 119.626 119.950 0.329 0.000 2.831 54 F HA 0.783 5.310 4.527 -0.000 0.000 0.318 54 F C -0.539 175.377 175.800 0.193 0.000 1.174 54 F CA -1.502 56.634 58.000 0.226 0.000 0.918 54 F CB 1.170 40.307 39.000 0.228 0.000 1.364 54 F HN 0.136 nan 8.300 nan 0.000 0.475 55 T N -1.367 113.336 114.554 0.247 0.000 2.779 55 T HA 0.383 4.733 4.350 0.000 0.000 0.280 55 T C 0.498 175.340 174.700 0.238 0.000 0.987 55 T CA 0.021 62.182 62.100 0.102 0.000 0.966 55 T CB 1.249 70.193 68.868 0.127 0.000 0.933 55 T HN 1.058 nan 8.240 nan 0.000 0.442 56 S N 1.590 117.348 115.700 0.097 0.000 2.561 56 S HA 0.016 4.486 4.470 0.000 0.000 0.225 56 S C 0.454 175.272 174.600 0.362 0.000 0.977 56 S CA 0.160 58.565 58.200 0.342 0.000 0.926 56 S CB -0.703 62.592 63.200 0.158 0.000 0.769 56 S HN 0.830 nan 8.310 nan 0.000 0.533 57 D N 1.075 121.611 120.400 0.227 0.000 2.708 57 D HA -0.164 4.476 4.640 0.000 0.000 0.236 57 D C 1.032 177.391 176.300 0.098 0.000 1.146 57 D CA 1.289 55.387 54.000 0.163 0.000 0.662 57 D CB -1.817 39.105 40.800 0.203 0.000 1.059 57 D HN 0.880 nan 8.370 nan 0.000 0.428 58 G N -0.663 108.185 108.800 0.079 0.000 2.241 58 G HA2 -0.341 3.619 3.960 0.000 0.000 0.244 58 G HA3 -0.341 3.619 3.960 0.000 0.000 0.244 58 G C 0.236 175.159 174.900 0.038 0.000 0.998 58 G CA 0.074 45.200 45.100 0.044 0.000 0.621 58 G HN 0.423 nan 8.290 nan 0.000 0.519 59 N N 1.558 120.294 118.700 0.060 0.000 2.429 59 N HA 0.157 4.897 4.740 0.000 0.000 0.271 59 N C 1.229 176.785 175.510 0.078 0.000 1.272 59 N CA 0.238 53.318 53.050 0.050 0.000 0.921 59 N CB 0.847 39.368 38.487 0.057 0.000 1.128 59 N HN 0.393 nan 8.380 nan 0.000 0.481 60 E N 1.066 121.291 120.200 0.042 0.000 2.112 60 E HA -0.032 4.318 4.350 0.000 0.000 0.190 60 E C 0.040 176.669 176.600 0.049 0.000 0.979 60 E CA 0.982 57.404 56.400 0.036 0.000 0.814 60 E CB 0.352 30.063 29.700 0.018 0.000 0.762 60 E HN 0.541 nan 8.360 nan 0.000 0.460 61 Q N 1.255 121.088 119.800 0.055 0.000 2.271 61 Q HA 0.315 4.655 4.340 0.000 0.000 0.258 61 Q C -0.568 175.508 176.000 0.127 0.000 0.936 61 Q CA -0.165 55.681 55.803 0.071 0.000 0.909 61 Q CB 1.474 30.240 28.738 0.046 0.000 1.253 61 Q HN 0.076 nan 8.270 nan 0.000 0.440 62 N N 2.600 121.399 118.700 0.166 0.000 2.558 62 N HA 0.187 4.927 4.740 0.000 0.000 0.285 62 N C -1.142 174.493 175.510 0.208 0.000 1.112 62 N CA -0.299 52.910 53.050 0.265 0.000 0.857 62 N CB 1.495 40.225 38.487 0.405 0.000 1.376 62 N HN 0.440 nan 8.380 nan 0.000 0.526 63 N N 2.260 121.068 118.700 0.181 0.000 2.426 63 N HA 0.221 4.961 4.740 0.000 0.000 0.275 63 N C -1.073 174.547 175.510 0.182 0.000 1.019 63 N CA -0.288 52.851 53.050 0.149 0.000 0.941 63 N CB 1.312 39.855 38.487 0.093 0.000 1.123 63 N HN 0.337 nan 8.380 nan 0.000 0.486 64 F N 4.371 124.350 119.950 0.049 0.000 2.396 64 F HA 0.412 4.939 4.527 0.000 0.000 0.343 64 F C -0.666 175.159 175.800 0.042 0.000 1.104 64 F CA -0.268 57.757 58.000 0.043 0.000 1.161 64 F CB 0.768 39.765 39.000 -0.005 0.000 1.146 64 F HN 0.064 nan 8.300 nan 0.000 0.522 65 V N 6.175 125.631 119.914 -0.764 0.000 2.709 65 V HA 0.265 4.385 4.120 0.000 0.000 0.308 65 V C -0.964 174.611 176.094 -0.865 0.000 1.062 65 V CA -1.051 60.878 62.300 -0.619 0.000 0.901 65 V CB 1.661 33.331 31.823 -0.254 0.000 1.003 65 V HN 1.018 nan 8.190 nan 0.000 0.425 66 C N 3.419 122.409 119.300 -0.517 0.000 2.307 66 C HA 0.478 4.938 4.460 0.000 0.000 0.340 66 C C 1.277 176.220 174.990 -0.079 0.000 1.275 66 C CA -0.242 58.639 59.018 -0.228 0.000 1.811 66 C CB 0.290 28.046 27.740 0.026 0.000 2.372 66 C HN 0.997 nan 8.230 nan 0.000 0.531 67 D N 1.543 121.940 120.400 -0.006 0.000 2.183 67 D HA 0.139 4.779 4.640 0.000 0.000 0.205 67 D C -0.493 175.880 176.300 0.122 0.000 0.962 67 D CA 1.554 55.573 54.000 0.032 0.000 0.849 67 D CB 0.103 40.924 40.800 0.034 0.000 0.978 67 D HN 0.712 nan 8.370 nan 0.000 0.488 68 Y N -0.776 119.514 120.300 -0.016 0.000 2.565 68 Y HA 0.512 5.062 4.550 -0.000 0.000 0.330 68 Y C -1.990 173.872 175.900 -0.064 0.000 1.150 68 Y CA -1.169 56.909 58.100 -0.037 0.000 1.055 68 Y CB 1.135 39.574 38.460 -0.035 0.000 1.337 68 Y HN -0.101 nan 8.280 nan 0.000 0.457 69 A N 2.668 124.863 122.820 -1.042 0.000 2.547 69 A HA 0.712 5.032 4.320 0.000 0.000 0.297 69 A C -0.047 176.743 177.584 -1.323 0.000 1.056 69 A CA -0.267 51.173 52.037 -0.994 0.000 0.688 69 A CB 0.969 19.462 19.000 -0.846 0.000 1.282 69 A HN 1.539 nan 8.150 nan 0.000 0.400 70 A N 0.800 123.041 122.820 -0.965 0.000 1.978 70 A HA 0.081 4.401 4.320 0.000 0.000 0.220 70 A C 1.276 178.624 177.584 -0.393 0.000 1.170 70 A CA 2.223 53.959 52.037 -0.501 0.000 0.636 70 A CB -0.868 18.038 19.000 -0.157 0.000 0.810 70 A HN 1.622 nan 8.150 nan 0.000 0.448 71 F N -2.012 117.863 119.950 -0.125 0.000 2.765 71 F HA 0.520 5.047 4.527 0.000 0.000 0.302 71 F C 0.837 176.599 175.800 -0.064 0.000 1.111 71 F CA -0.610 57.349 58.000 -0.069 0.000 1.359 71 F CB -0.791 38.182 39.000 -0.044 0.000 1.097 71 F HN 0.417 nan 8.300 nan 0.000 0.577 72 G N 0.577 109.230 108.800 -0.246 0.000 3.055 72 G HA2 0.013 3.973 3.960 0.000 0.000 0.685 72 G HA3 0.013 3.973 3.960 0.000 0.000 0.685 72 G C 0.298 175.154 174.900 -0.073 0.000 1.212 72 G CA -0.391 44.640 45.100 -0.115 0.000 0.822 72 G HN 0.480 nan 8.290 nan 0.000 0.610 73 T N -1.473 113.027 114.554 -0.090 0.000 3.035 73 T HA -0.005 4.345 4.350 0.000 0.000 0.268 73 T C 1.730 176.470 174.700 0.065 0.000 1.109 73 T CA 1.837 63.925 62.100 -0.020 0.000 1.119 73 T CB -0.101 68.752 68.868 -0.024 0.000 0.900 73 T HN 0.824 nan 8.240 nan 0.000 0.503 74 D N 1.618 122.057 120.400 0.066 0.000 2.371 74 D HA -0.093 4.547 4.640 0.000 0.000 0.221 74 D C 1.461 177.829 176.300 0.114 0.000 0.986 74 D CA 0.469 54.516 54.000 0.078 0.000 0.899 74 D CB -0.171 40.663 40.800 0.058 0.000 0.902 74 D HN 0.371 nan 8.370 nan 0.000 0.530 75 K N 0.386 120.897 120.400 0.186 0.000 2.358 75 K HA 0.182 4.502 4.320 0.000 0.000 0.197 75 K C 0.122 176.885 176.600 0.272 0.000 1.025 75 K CA -0.129 56.301 56.287 0.238 0.000 1.104 75 K CB 1.756 34.462 32.500 0.345 0.000 0.855 75 K HN 0.076 nan 8.250 nan 0.000 0.531 76 V N 2.731 122.780 119.914 0.226 0.000 2.417 76 V HA 0.277 4.397 4.120 0.000 0.000 0.291 76 V C -0.116 175.997 176.094 0.033 0.000 1.024 76 V CA -0.852 61.509 62.300 0.101 0.000 0.861 76 V CB 1.755 33.720 31.823 0.236 0.000 0.985 76 V HN -0.014 nan 8.190 nan 0.000 0.436 77 K N 2.838 123.126 120.400 -0.187 0.000 2.259 77 K HA 0.772 5.092 4.320 0.000 0.000 0.252 77 K C -0.034 176.250 176.600 -0.527 0.000 0.936 77 K CA -0.387 55.785 56.287 -0.192 0.000 0.810 77 K CB 2.451 34.845 32.500 -0.178 0.000 1.143 77 K HN 0.889 nan 8.250 nan 0.000 0.427 78 G N 1.661 110.115 108.800 -0.576 0.000 2.662 78 G HA2 0.653 4.613 3.960 0.000 0.000 0.302 78 G HA3 0.653 4.613 3.960 0.000 0.000 0.302 78 G C -1.399 173.268 174.900 -0.388 0.000 1.389 78 G CA -0.487 43.990 45.100 -1.038 0.000 0.998 78 G HN 0.510 nan 8.290 nan 0.000 0.502 79 I N 1.672 122.059 120.570 -0.304 0.000 2.689 79 I HA 0.691 4.861 4.170 0.000 0.000 0.299 79 I C -0.972 175.063 176.117 -0.136 0.000 1.059 79 I CA -0.997 60.212 61.300 -0.152 0.000 1.055 79 I CB 2.389 40.312 38.000 -0.128 0.000 1.243 79 I HN 0.275 nan 8.210 nan 0.000 0.425 80 V N 6.915 126.780 119.914 -0.081 0.000 2.417 80 V HA 0.506 4.626 4.120 0.000 0.000 0.291 80 V C -0.442 175.524 176.094 -0.213 0.000 1.024 80 V CA -0.643 61.607 62.300 -0.083 0.000 0.861 80 V CB 1.491 33.375 31.823 0.101 0.000 0.985 80 V HN 0.621 nan 8.190 nan 0.000 0.436 81 K N 3.651 123.766 120.400 -0.474 0.000 2.378 81 K HA 0.551 4.871 4.320 0.000 0.000 0.252 81 K C -0.839 175.462 176.600 -0.498 0.000 0.931 81 K CA -1.008 54.972 56.287 -0.511 0.000 0.794 81 K CB 2.714 34.773 32.500 -0.735 0.000 1.181 81 K HN 0.536 nan 8.250 nan 0.000 0.425 82 K N 1.997 122.237 120.400 -0.266 0.000 2.355 82 K HA 0.218 4.538 4.320 0.000 0.000 0.270 82 K C -0.046 176.483 176.600 -0.118 0.000 1.003 82 K CA 0.102 56.282 56.287 -0.178 0.000 0.957 82 K CB 0.427 32.869 32.500 -0.097 0.000 0.939 82 K HN 0.376 nan 8.250 nan 0.000 0.482 83 I N 2.889 123.438 120.570 -0.034 0.000 2.359 83 I HA 0.023 4.193 4.170 0.000 0.000 0.294 83 I C 1.101 177.243 176.117 0.043 0.000 0.987 83 I CA -0.285 61.062 61.300 0.079 0.000 1.225 83 I CB 1.492 39.597 38.000 0.176 0.000 1.366 83 I HN 0.709 nan 8.210 nan 0.000 0.466 84 E N 3.983 124.212 120.200 0.048 0.000 2.015 84 E HA -0.090 4.260 4.350 0.000 0.000 0.191 84 E C 0.062 176.676 176.600 0.023 0.000 0.991 84 E CA 1.017 57.432 56.400 0.026 0.000 0.802 84 E CB 0.006 29.722 29.700 0.026 0.000 0.759 84 E HN 0.510 nan 8.360 nan 0.000 0.447 85 N N 2.195 120.913 118.700 0.030 0.000 2.602 85 N HA 0.064 4.804 4.740 0.000 0.000 0.238 85 N C -0.780 174.741 175.510 0.018 0.000 1.084 85 N CA 0.003 53.063 53.050 0.017 0.000 0.952 85 N CB 1.096 39.588 38.487 0.009 0.000 1.244 85 N HN 0.094 nan 8.380 nan 0.000 0.512 86 S N 0.265 115.973 115.700 0.014 0.000 2.603 86 S HA 0.549 5.019 4.470 0.000 0.000 0.268 86 S C 0.579 175.172 174.600 -0.010 0.000 1.317 86 S CA -0.650 57.559 58.200 0.016 0.000 1.012 86 S CB 1.253 64.462 63.200 0.014 0.000 0.926 86 S HN 0.242 nan 8.310 nan 0.000 0.539 87 V N -3.074 116.824 119.914 -0.026 0.000 3.126 87 V HA 0.739 4.859 4.120 0.000 0.000 0.314 87 V C -3.175 172.891 176.094 -0.046 0.000 1.138 87 V CA -3.049 59.213 62.300 -0.063 0.000 1.034 87 V CB 0.551 32.292 31.823 -0.137 0.000 1.075 87 V HN 0.721 nan 8.190 nan 0.000 0.442 88 P HA 0.385 nan 4.420 nan 0.000 0.262 88 P C 0.843 178.146 177.300 0.004 0.000 1.199 88 P CA 1.772 64.865 63.100 -0.011 0.000 0.763 88 P CB 0.544 32.240 31.700 -0.006 0.000 0.790 89 G N 2.292 111.130 108.800 0.062 0.000 2.194 89 G HA2 -0.036 3.924 3.960 0.000 0.000 0.236 89 G HA3 -0.036 3.924 3.960 0.000 0.000 0.236 89 G C 0.144 175.139 174.900 0.158 0.000 0.987 89 G CA -0.068 45.115 45.100 0.138 0.000 0.635 89 G HN 0.904 nan 8.290 nan 0.000 0.520 90 A N 0.488 123.360 122.820 0.086 0.000 2.476 90 A HA 0.655 4.975 4.320 0.000 0.000 0.280 90 A C 0.021 177.653 177.584 0.080 0.000 1.081 90 A CA 0.618 52.739 52.037 0.140 0.000 0.753 90 A CB 0.985 20.132 19.000 0.244 0.000 1.248 90 A HN 0.662 nan 8.150 nan 0.000 0.424 91 D N 0.693 121.100 120.400 0.012 0.000 2.431 91 D HA 0.258 4.898 4.640 0.000 0.000 0.213 91 D C 0.062 176.300 176.300 -0.103 0.000 1.130 91 D CA 0.319 54.307 54.000 -0.021 0.000 0.834 91 D CB 0.522 41.307 40.800 -0.025 0.000 0.985 91 D HN 0.245 nan 8.370 nan 0.000 0.504 92 T N -0.158 114.276 114.554 -0.200 0.000 2.942 92 T HA 0.463 4.813 4.350 0.000 0.000 0.327 92 T C -1.496 173.000 174.700 -0.340 0.000 1.360 92 T CA -0.936 60.898 62.100 -0.444 0.000 1.055 92 T CB 1.467 69.788 68.868 -0.912 0.000 1.261 92 T HN 0.196 nan 8.240 nan 0.000 0.485 93 Y N -1.235 118.906 120.300 -0.265 0.000 2.553 93 Y HA 0.817 5.367 4.550 0.000 0.000 0.347 93 Y C -0.629 175.259 175.900 -0.020 0.000 1.019 93 Y CA -1.636 56.348 58.100 -0.194 0.000 1.032 93 Y CB 0.866 38.929 38.460 -0.661 0.000 1.284 93 Y HN 0.857 nan 8.280 nan 0.000 0.466 94 C N 3.186 122.685 119.300 0.331 0.000 2.281 94 C HA 0.567 5.028 4.460 0.000 0.000 0.325 94 C C -0.422 174.595 174.990 0.045 0.000 1.282 94 C CA -0.132 58.993 59.018 0.179 0.000 1.640 94 C CB -0.320 27.582 27.740 0.270 0.000 2.288 94 C HN 0.984 nan 8.230 nan 0.000 0.507 95 E N 5.409 125.570 120.200 -0.065 0.000 2.133 95 E HA 0.569 4.919 4.350 0.000 0.000 0.274 95 E C -1.020 175.368 176.600 -0.355 0.000 0.930 95 E CA -0.409 55.914 56.400 -0.129 0.000 0.770 95 E CB 0.865 30.546 29.700 -0.032 0.000 1.104 95 E HN 0.759 nan 8.360 nan 0.000 0.403 96 I N 3.740 124.077 120.570 -0.388 0.000 2.359 96 I HA 0.299 4.469 4.170 0.000 0.000 0.294 96 I C 0.012 175.812 176.117 -0.528 0.000 0.987 96 I CA -0.362 60.570 61.300 -0.613 0.000 1.225 96 I CB 1.619 39.269 38.000 -0.583 0.000 1.366 96 I HN 0.512 nan 8.210 nan 0.000 0.466 97 S N 4.902 120.184 115.700 -0.695 0.000 2.697 97 S HA 0.777 5.247 4.470 0.000 0.000 0.289 97 S C -1.032 173.006 174.600 -0.937 0.000 1.149 97 S CA -0.777 57.074 58.200 -0.583 0.000 0.850 97 S CB 1.892 64.934 63.200 -0.263 0.000 1.151 97 S HN 0.306 nan 8.310 nan 0.000 0.491 98 F N 0.590 120.514 119.950 -0.044 0.000 2.577 98 F HA 0.664 5.191 4.527 0.000 0.000 0.318 98 F C 0.903 176.671 175.800 -0.053 0.000 1.065 98 F CA -0.638 57.336 58.000 -0.043 0.000 0.929 98 F CB 2.131 41.066 39.000 -0.109 0.000 1.237 98 F HN 0.870 nan 8.300 nan 0.000 0.468 99 T N -2.756 111.866 114.554 0.113 0.000 2.824 99 T HA 0.268 4.618 4.350 0.000 0.000 0.277 99 T C 0.771 175.492 174.700 0.034 0.000 0.975 99 T CA -0.399 61.731 62.100 0.050 0.000 0.966 99 T CB 1.262 70.157 68.868 0.045 0.000 1.054 99 T HN 0.664 nan 8.240 nan 0.000 0.533 100 E N 0.284 120.492 120.200 0.013 0.000 2.274 100 E HA -0.069 4.281 4.350 0.000 0.000 0.194 100 E C 1.157 177.746 176.600 -0.018 0.000 0.996 100 E CA 0.972 57.370 56.400 -0.003 0.000 0.840 100 E CB -0.131 29.568 29.700 -0.001 0.000 0.772 100 E HN 0.790 nan 8.360 nan 0.000 0.491 101 D N -1.060 119.334 120.400 -0.010 0.000 2.325 101 D HA 0.085 4.725 4.640 0.000 0.000 0.225 101 D C 1.257 177.530 176.300 -0.046 0.000 1.096 101 D CA 0.493 54.482 54.000 -0.018 0.000 0.844 101 D CB 0.033 40.836 40.800 0.004 0.000 0.925 101 D HN 0.152 nan 8.370 nan 0.000 0.513 102 A N 0.404 123.161 122.820 -0.104 0.000 2.067 102 A HA 0.417 4.737 4.320 0.000 0.000 0.219 102 A C 1.538 178.881 177.584 -0.401 0.000 1.158 102 A CA 1.091 52.940 52.037 -0.314 0.000 0.661 102 A CB -0.668 18.033 19.000 -0.498 0.000 0.801 102 A HN 0.676 nan 8.150 nan 0.000 0.452 103 G N -1.025 107.630 108.800 -0.242 0.000 2.472 103 G HA2 0.078 4.038 3.960 0.000 0.000 0.205 103 G HA3 0.078 4.038 3.960 0.000 0.000 0.205 103 G C -0.284 174.493 174.900 -0.205 0.000 1.270 103 G CA -0.214 44.774 45.100 -0.187 0.000 0.974 103 G HN 1.300 nan 8.290 nan 0.000 0.542 104 R N -1.306 119.099 120.500 -0.159 0.000 2.799 104 R HA 0.798 5.138 4.340 0.000 0.000 0.270 104 R C -1.181 175.046 176.300 -0.122 0.000 1.010 104 R CA -1.182 54.836 56.100 -0.137 0.000 0.916 104 R CB 1.403 31.651 30.300 -0.086 0.000 1.228 104 R HN 0.610 nan 8.270 nan 0.000 0.469 105 L N 2.039 123.196 121.223 -0.110 0.000 2.298 105 L HA 0.558 4.898 4.340 0.000 0.000 0.284 105 L C 0.246 177.082 176.870 -0.056 0.000 1.013 105 L CA -0.963 53.827 54.840 -0.084 0.000 0.824 105 L CB 1.728 43.729 42.059 -0.096 0.000 1.221 105 L HN 0.901 nan 8.230 nan 0.000 0.418 106 A N 5.723 128.518 122.820 -0.042 0.000 2.366 106 A HA 0.532 4.852 4.320 0.000 0.000 0.249 106 A C -2.322 175.246 177.584 -0.026 0.000 1.084 106 A CA -1.202 50.817 52.037 -0.030 0.000 0.794 106 A CB -0.327 18.659 19.000 -0.023 0.000 1.034 106 A HN 0.451 nan 8.150 nan 0.000 0.491 107 P HA 0.183 nan 4.420 nan 0.000 0.262 107 P C 0.975 178.266 177.300 -0.015 0.000 1.182 107 P CA 1.990 65.081 63.100 -0.015 0.000 0.761 107 P CB 0.374 32.068 31.700 -0.010 0.000 0.795 108 G N 1.962 110.753 108.800 -0.015 0.000 2.184 108 G HA2 -0.187 3.773 3.960 0.000 0.000 0.264 108 G HA3 -0.187 3.773 3.960 0.000 0.000 0.264 108 G C 0.617 175.505 174.900 -0.021 0.000 0.975 108 G CA -0.057 45.034 45.100 -0.016 0.000 0.642 108 G HN 0.897 nan 8.290 nan 0.000 0.536 109 G N -0.366 108.420 108.800 -0.025 0.000 2.537 109 G HA2 0.746 4.706 3.960 0.000 0.000 0.273 109 G HA3 0.746 4.706 3.960 0.000 0.000 0.273 109 G C 0.116 174.996 174.900 -0.034 0.000 1.189 109 G CA 0.874 45.958 45.100 -0.027 0.000 0.881 109 G HN 1.731 nan 8.290 nan 0.000 0.535 110 S N -1.733 113.949 115.700 -0.030 0.000 2.550 110 S HA 0.463 4.933 4.470 0.000 0.000 0.270 110 S C 0.758 175.352 174.600 -0.010 0.000 1.145 110 S CA 0.164 58.343 58.200 -0.035 0.000 0.852 110 S CB 1.454 64.625 63.200 -0.050 0.000 1.119 110 S HN 1.061 nan 8.310 nan 0.000 0.465 111 T N -0.595 113.963 114.554 0.007 0.000 2.995 111 T HA 0.428 4.778 4.350 0.000 0.000 0.269 111 T C 1.446 176.170 174.700 0.041 0.000 1.091 111 T CA 0.859 63.006 62.100 0.079 0.000 1.128 111 T CB -1.315 67.636 68.868 0.138 0.000 0.891 111 T HN 2.269 nan 8.240 nan 0.000 0.492 112 G N 1.672 110.463 108.800 -0.014 0.000 2.752 112 G HA2 -0.174 3.786 3.960 0.000 0.000 0.234 112 G HA3 -0.174 3.786 3.960 0.000 0.000 0.234 112 G C -0.017 174.884 174.900 0.001 0.000 1.367 112 G CA -0.168 44.904 45.100 -0.047 0.000 0.879 112 G HN 1.271 nan 8.290 nan 0.000 0.563 113 T N -1.331 113.234 114.554 0.019 0.000 2.853 113 T HA 0.528 4.878 4.350 0.000 0.000 0.298 113 T C 0.553 175.378 174.700 0.208 0.000 0.978 113 T CA 0.097 62.269 62.100 0.119 0.000 1.152 113 T CB 0.661 69.618 68.868 0.149 0.000 0.914 113 T HN 0.873 nan 8.240 nan 0.000 0.539 114 I N 5.941 126.663 120.570 0.252 0.000 2.460 114 I HA 0.299 4.469 4.170 0.000 0.000 0.277 114 I C -2.289 174.034 176.117 0.344 0.000 1.057 114 I CA -2.674 58.796 61.300 0.282 0.000 1.179 114 I CB 1.585 39.781 38.000 0.327 0.000 1.329 114 I HN 0.442 nan 8.210 nan 0.000 0.478 115 P HA 0.328 nan 4.420 nan 0.000 0.279 115 P C -0.962 176.446 177.300 0.180 0.000 1.239 115 P CA 0.047 63.236 63.100 0.148 0.000 0.789 115 P CB 0.779 32.516 31.700 0.061 0.000 0.933 116 F N 0.268 120.197 119.950 -0.036 0.000 2.726 116 F HA 0.843 5.370 4.527 -0.000 0.000 0.324 116 F C -0.772 174.904 175.800 -0.206 0.000 1.140 116 F CA -1.399 56.501 58.000 -0.167 0.000 0.964 116 F CB 1.605 40.539 39.000 -0.109 0.000 1.399 116 F HN 0.355 nan 8.300 nan 0.000 0.491 117 R N 0.859 121.271 120.500 -0.145 0.000 2.680 117 R HA 0.787 5.127 4.340 0.000 0.000 0.269 117 R C -2.340 173.923 176.300 -0.062 0.000 1.026 117 R CA -0.894 55.088 56.100 -0.197 0.000 0.889 117 R CB 2.135 32.332 30.300 -0.171 0.000 1.241 117 R HN 0.833 nan 8.270 nan 0.000 0.463 118 I N 1.439 121.964 120.570 -0.074 0.000 2.436 118 I HA 0.344 4.514 4.170 0.000 0.000 0.289 118 I C -0.512 175.650 176.117 0.074 0.000 1.010 118 I CA -0.697 60.602 61.300 -0.000 0.000 1.098 118 I CB 2.280 40.185 38.000 -0.158 0.000 1.266 118 I HN 0.578 nan 8.210 nan 0.000 0.434 119 E N 3.875 124.167 120.200 0.152 0.000 2.199 119 E HA 0.672 5.022 4.350 0.000 0.000 0.269 119 E C -0.377 176.349 176.600 0.209 0.000 0.899 119 E CA -0.681 55.831 56.400 0.187 0.000 0.772 119 E CB 2.605 32.349 29.700 0.073 0.000 1.155 119 E HN 0.750 nan 8.360 nan 0.000 0.408 120 G N 0.215 109.080 108.800 0.108 0.000 2.600 120 G HA2 0.489 4.449 3.960 0.000 0.000 0.303 120 G HA3 0.489 4.449 3.960 0.000 0.000 0.303 120 G C 0.227 175.058 174.900 -0.115 0.000 1.253 120 G CA -0.322 44.738 45.100 -0.067 0.000 0.974 120 G HN 0.517 nan 8.290 nan 0.000 0.483 121 A N -0.690 122.072 122.820 -0.097 0.000 2.016 121 A HA 0.613 4.933 4.320 0.000 0.000 0.217 121 A C 1.458 178.972 177.584 -0.117 0.000 1.162 121 A CA 1.801 53.789 52.037 -0.080 0.000 0.662 121 A CB -0.371 18.601 19.000 -0.047 0.000 0.812 121 A HN 1.526 nan 8.150 nan 0.000 0.450 122 A N -0.410 122.299 122.820 -0.184 0.000 2.346 122 A HA 0.624 4.944 4.320 0.000 0.000 0.313 122 A C -0.565 176.845 177.584 -0.291 0.000 1.140 122 A CA -0.748 51.182 52.037 -0.179 0.000 0.826 122 A CB 0.349 19.276 19.000 -0.123 0.000 1.332 122 A HN 0.297 nan 8.150 nan 0.000 0.457 123 E N -0.071 120.020 120.200 -0.182 0.000 2.534 123 E HA 0.159 4.509 4.350 0.000 0.000 0.264 123 E C -1.288 175.192 176.600 -0.199 0.000 0.981 123 E CA 1.284 57.593 56.400 -0.152 0.000 0.948 123 E CB -0.023 29.646 29.700 -0.051 0.000 0.934 123 E HN 0.475 nan 8.360 nan 0.000 0.459 124 Y N 0.593 120.903 120.300 0.015 0.000 2.419 124 Y HA 0.242 4.792 4.550 0.000 0.000 0.328 124 Y C 0.167 176.066 175.900 -0.001 0.000 1.162 124 Y CA -0.829 57.287 58.100 0.026 0.000 1.174 124 Y CB 1.449 39.916 38.460 0.013 0.000 1.228 124 Y HN 0.424 nan 8.280 nan 0.000 0.473 125 D N 1.708 122.234 120.400 0.210 0.000 2.460 125 D HA 0.161 4.801 4.640 0.000 0.000 0.232 125 D C -0.122 176.187 176.300 0.015 0.000 1.079 125 D CA -0.232 53.817 54.000 0.081 0.000 0.864 125 D CB 1.177 42.020 40.800 0.072 0.000 1.048 125 D HN 0.608 nan 8.370 nan 0.000 0.523 126 Q N 1.179 120.886 119.800 -0.154 0.000 2.432 126 Q HA -0.033 4.308 4.340 0.000 0.000 0.205 126 Q C 1.582 177.271 176.000 -0.519 0.000 0.945 126 Q CA 0.854 56.400 55.803 -0.429 0.000 0.924 126 Q CB 0.301 28.527 28.738 -0.855 0.000 1.016 126 Q HN 0.607 nan 8.270 nan 0.000 0.503 127 T N -0.942 113.466 114.554 -0.244 0.000 3.072 127 T HA -0.092 4.258 4.350 0.000 0.000 0.266 127 T C 1.072 175.818 174.700 0.078 0.000 1.127 127 T CA 1.095 63.188 62.100 -0.013 0.000 1.107 127 T CB -0.021 68.885 68.868 0.065 0.000 0.910 127 T HN 0.266 nan 8.240 nan 0.000 0.513 128 D N 0.215 120.653 120.400 0.064 0.000 2.402 128 D HA 0.080 4.720 4.640 0.000 0.000 0.216 128 D C -0.781 175.609 176.300 0.150 0.000 1.128 128 D CA -0.498 53.566 54.000 0.107 0.000 0.833 128 D CB -0.234 40.622 40.800 0.093 0.000 0.971 128 D HN 0.208 nan 8.370 nan 0.000 0.503 129 D N 1.040 121.539 120.400 0.165 0.000 2.280 129 D HA 0.006 4.646 4.640 0.000 0.000 0.243 129 D C 0.906 177.351 176.300 0.241 0.000 1.129 129 D CA -0.584 53.560 54.000 0.240 0.000 0.848 129 D CB 1.031 41.987 40.800 0.259 0.000 1.107 129 D HN -0.052 nan 8.370 nan 0.000 0.471 130 Y N 2.707 123.073 120.300 0.111 0.000 2.062 130 Y HA -0.350 4.200 4.550 -0.000 0.000 0.276 130 Y C 1.986 177.884 175.900 -0.003 0.000 1.189 130 Y CA 2.008 60.134 58.100 0.043 0.000 1.130 130 Y CB -0.142 38.325 38.460 0.012 0.000 0.959 130 Y HN 0.290 nan 8.280 nan 0.000 0.499 131 S N -1.183 114.423 115.700 -0.156 0.000 2.522 131 S HA -0.071 4.399 4.470 0.000 0.000 0.227 131 S C -0.080 174.315 174.600 -0.342 0.000 0.986 131 S CA -0.052 57.878 58.200 -0.450 0.000 0.929 131 S CB -0.627 62.091 63.200 -0.804 0.000 0.769 131 S HN 0.428 nan 8.310 nan 0.000 0.529 132 Y N 3.525 123.707 120.300 -0.197 0.000 2.511 132 Y HA 0.329 4.879 4.550 0.000 0.000 0.332 132 Y C 0.068 175.960 175.900 -0.013 0.000 1.177 132 Y CA -0.544 57.580 58.100 0.039 0.000 1.422 132 Y CB 0.269 38.801 38.460 0.120 0.000 1.271 132 Y HN -0.034 nan 8.280 nan 0.000 0.550 133 N N 3.258 121.782 118.700 -0.293 0.000 2.577 133 N HA 0.071 4.811 4.740 0.000 0.000 0.275 133 N C -0.044 175.202 175.510 -0.439 0.000 1.091 133 N CA 0.181 53.046 53.050 -0.308 0.000 0.843 133 N CB 1.228 39.645 38.487 -0.117 0.000 1.295 133 N HN 0.716 nan 8.380 nan 0.000 0.530 134 S N 2.030 117.327 115.700 -0.671 0.000 2.474 134 S HA -0.057 4.413 4.470 0.000 0.000 0.235 134 S C 0.969 175.452 174.600 -0.195 0.000 0.997 134 S CA 0.685 58.601 58.200 -0.474 0.000 0.949 134 S CB -0.108 62.940 63.200 -0.254 0.000 0.766 134 S HN 0.637 nan 8.310 nan 0.000 0.517 135 E N 0.910 121.030 120.200 -0.134 0.000 2.347 135 E HA 0.070 4.420 4.350 0.000 0.000 0.196 135 E C 0.441 177.003 176.600 -0.063 0.000 1.008 135 E CA 0.621 56.978 56.400 -0.071 0.000 0.852 135 E CB -0.267 29.407 29.700 -0.042 0.000 0.783 135 E HN 0.669 nan 8.360 nan 0.000 0.505 136 M N 0.569 120.131 119.600 -0.063 0.000 3.462 136 M HA 0.175 4.655 4.480 0.000 0.000 0.219 136 M C 0.737 176.909 176.300 -0.214 0.000 1.207 136 M CA -0.111 55.141 55.300 -0.079 0.000 1.284 136 M CB 0.824 33.450 32.600 0.043 0.000 1.160 136 M HN -0.136 nan 8.290 nan 0.000 0.598 137 S N 0.260 115.852 115.700 -0.179 0.000 2.456 137 S HA -0.009 4.461 4.470 0.000 0.000 0.224 137 S C 1.102 175.582 174.600 -0.200 0.000 1.035 137 S CA 0.653 58.731 58.200 -0.203 0.000 0.940 137 S CB 0.235 63.357 63.200 -0.130 0.000 0.799 137 S HN 0.541 nan 8.310 nan 0.000 0.508 138 D N 0.573 120.884 120.400 -0.148 0.000 2.366 138 D HA 0.230 4.870 4.640 0.000 0.000 0.205 138 D C 0.199 176.435 176.300 -0.107 0.000 1.022 138 D CA 0.556 54.490 54.000 -0.110 0.000 0.868 138 D CB 0.304 41.066 40.800 -0.064 0.000 0.953 138 D HN 0.228 nan 8.370 nan 0.000 0.514 139 D N -1.587 118.732 120.400 -0.134 0.000 2.665 139 D HA 0.177 4.817 4.640 0.000 0.000 0.287 139 D C -1.246 174.959 176.300 -0.158 0.000 1.266 139 D CA -0.704 53.251 54.000 -0.076 0.000 0.830 139 D CB 0.836 41.657 40.800 0.036 0.000 1.356 139 D HN -0.318 nan 8.370 nan 0.000 0.437 140 F N 0.472 120.406 119.950 -0.027 0.000 2.471 140 F HA 0.528 5.055 4.527 0.000 0.000 0.353 140 F C 1.445 177.269 175.800 0.040 0.000 1.113 140 F CA 0.874 58.874 58.000 -0.000 0.000 1.262 140 F CB 1.147 40.153 39.000 0.010 0.000 1.146 140 F HN 0.244 nan 8.300 nan 0.000 0.578 141 G N 1.007 109.946 108.800 0.231 0.000 2.733 141 G HA2 0.349 4.309 3.960 0.000 0.000 0.288 141 G HA3 0.349 4.309 3.960 0.000 0.000 0.288 141 G C -1.880 173.165 174.900 0.242 0.000 1.373 141 G CA -0.711 44.504 45.100 0.192 0.000 0.895 141 G HN 0.425 nan 8.290 nan 0.000 0.479 142 D N 0.230 120.749 120.400 0.197 0.000 2.453 142 D HA 0.150 4.790 4.640 0.000 0.000 0.223 142 D C -0.158 176.269 176.300 0.213 0.000 1.183 142 D CA -0.355 53.785 54.000 0.234 0.000 0.933 142 D CB 0.250 41.165 40.800 0.192 0.000 1.038 142 D HN 0.234 nan 8.370 nan 0.000 0.513 143 N N 2.155 121.000 118.700 0.241 0.000 2.500 143 N HA 0.044 4.784 4.740 0.000 0.000 0.236 143 N C 0.397 175.966 175.510 0.098 0.000 1.022 143 N CA -0.274 52.816 53.050 0.068 0.000 0.935 143 N CB 0.798 39.194 38.487 -0.152 0.000 1.147 143 N HN 0.231 nan 8.380 nan 0.000 0.512 144 T N 0.146 114.679 114.554 -0.034 0.000 3.219 144 T HA 0.166 4.516 4.350 0.000 0.000 0.249 144 T C 0.803 175.396 174.700 -0.179 0.000 1.099 144 T CA 0.299 62.290 62.100 -0.181 0.000 0.988 144 T CB -0.141 68.582 68.868 -0.241 0.000 0.999 144 T HN 0.376 nan 8.240 nan 0.000 0.550 145 K N 0.530 120.782 120.400 -0.247 0.000 2.404 145 K HA 0.392 4.712 4.320 0.000 0.000 0.194 145 K C 0.072 176.573 176.600 -0.165 0.000 1.023 145 K CA 0.023 56.009 56.287 -0.501 0.000 1.094 145 K CB 0.301 32.222 32.500 -0.966 0.000 0.841 145 K HN 0.457 nan 8.250 nan 0.000 0.523 146 I N 1.617 122.215 120.570 0.047 0.000 2.412 146 I HA 0.121 4.291 4.170 0.000 0.000 0.296 146 I C 0.218 176.562 176.117 0.380 0.000 0.987 146 I CA -0.671 60.798 61.300 0.282 0.000 1.180 146 I CB 1.884 40.037 38.000 0.256 0.000 1.340 146 I HN 0.037 nan 8.210 nan 0.000 0.455 147 T N 2.570 117.401 114.554 0.462 0.000 2.918 147 T HA 0.897 5.248 4.350 0.000 0.000 0.286 147 T C -0.566 174.241 174.700 0.179 0.000 1.026 147 T CA -0.812 61.461 62.100 0.288 0.000 1.031 147 T CB 2.244 71.300 68.868 0.312 0.000 1.046 147 T HN 0.718 nan 8.240 nan 0.000 0.479 148 A N 1.218 123.962 122.820 -0.127 0.000 2.572 148 A HA 0.775 5.095 4.320 0.000 0.000 0.295 148 A C -2.017 175.337 177.584 -0.382 0.000 1.072 148 A CA -1.032 50.970 52.037 -0.058 0.000 0.691 148 A CB 1.213 20.293 19.000 0.133 0.000 1.291 148 A HN 0.810 nan 8.150 nan 0.000 0.404 149 Y N -0.166 120.209 120.300 0.125 0.000 2.512 149 Y HA 0.686 5.236 4.550 0.000 0.000 0.348 149 Y C -0.218 175.727 175.900 0.075 0.000 0.990 149 Y CA -0.812 57.342 58.100 0.090 0.000 1.033 149 Y CB 1.982 40.480 38.460 0.064 0.000 1.259 149 Y HN 0.537 nan 8.280 nan 0.000 0.461 150 I N 2.464 123.148 120.570 0.190 0.000 2.406 150 I HA 0.311 4.481 4.170 0.000 0.000 0.290 150 I C -0.422 175.766 176.117 0.118 0.000 0.999 150 I CA -1.199 60.177 61.300 0.127 0.000 1.124 150 I CB 1.590 39.636 38.000 0.077 0.000 1.289 150 I HN 0.623 nan 8.210 nan 0.000 0.441 151 K N 5.078 125.535 120.400 0.094 0.000 3.156 151 K HA -0.231 4.089 4.320 0.000 0.000 0.266 151 K C -0.419 176.226 176.600 0.076 0.000 0.966 151 K CA 0.725 57.052 56.287 0.066 0.000 0.719 151 K CB -1.125 31.403 32.500 0.047 0.000 1.333 151 K HN 0.818 nan 8.250 nan 0.000 0.468 152 D N -1.966 118.495 120.400 0.101 0.000 3.046 152 D HA -0.159 4.481 4.640 0.000 0.000 0.210 152 D C -0.378 176.028 176.300 0.176 0.000 1.124 152 D CA 1.362 55.408 54.000 0.077 0.000 0.986 152 D CB -0.259 40.541 40.800 -0.001 0.000 1.118 152 D HN 0.290 nan 8.370 nan 0.000 0.416 153 K N 0.757 121.280 120.400 0.205 0.000 2.183 153 K HA 0.423 4.743 4.320 0.000 0.000 0.274 153 K C 0.215 176.949 176.600 0.224 0.000 1.009 153 K CA -1.024 55.376 56.287 0.188 0.000 0.888 153 K CB 1.580 34.142 32.500 0.103 0.000 1.078 153 K HN 0.078 nan 8.250 nan 0.000 0.459 154 L N 3.342 124.675 121.223 0.184 0.000 2.513 154 L HA 0.010 4.350 4.340 0.000 0.000 0.272 154 L C 0.659 177.481 176.870 -0.079 0.000 1.187 154 L CA 1.133 55.921 54.840 -0.087 0.000 0.895 154 L CB 0.370 42.398 42.059 -0.052 0.000 1.147 154 L HN 0.442 nan 8.230 nan 0.000 0.483 155 K N 4.639 124.962 120.400 -0.128 0.000 2.491 155 K HA 0.179 4.499 4.320 0.000 0.000 0.211 155 K C -1.155 175.472 176.600 0.045 0.000 1.210 155 K CA 0.101 56.379 56.287 -0.014 0.000 1.003 155 K CB 0.694 33.213 32.500 0.031 0.000 1.009 155 K HN 0.635 nan 8.250 nan 0.000 0.577 156 Y N 0.030 120.248 120.300 -0.136 0.000 2.482 156 Y HA 0.405 4.955 4.550 -0.000 0.000 0.334 156 Y C -0.026 175.825 175.900 -0.082 0.000 1.091 156 Y CA 0.178 58.233 58.100 -0.076 0.000 1.027 156 Y CB 1.434 39.874 38.460 -0.035 0.000 1.306 156 Y HN 0.325 nan 8.280 nan 0.000 0.446 157 G N 1.722 109.957 108.800 -0.942 0.000 2.725 157 G HA2 0.030 3.990 3.960 0.000 0.000 0.220 157 G HA3 0.030 3.990 3.960 0.000 0.000 0.220 157 G C -2.127 172.615 174.900 -0.263 0.000 1.357 157 G CA -0.518 44.230 45.100 -0.587 0.000 0.866 157 G HN 1.208 nan 8.290 nan 0.000 0.548 158 V N 0.756 120.586 119.914 -0.140 0.000 2.638 158 V HA 0.491 4.611 4.120 0.000 0.000 0.306 158 V C 0.341 176.386 176.094 -0.082 0.000 1.052 158 V CA -0.687 61.556 62.300 -0.095 0.000 0.885 158 V CB 1.702 33.488 31.823 -0.061 0.000 0.999 158 V HN 0.854 nan 8.190 nan 0.000 0.424 159 E N 2.633 122.713 120.200 -0.200 0.000 2.374 159 E HA 0.597 4.947 4.350 0.000 0.000 0.260 159 E C 0.535 176.604 176.600 -0.886 0.000 1.101 159 E CA 0.534 56.636 56.400 -0.496 0.000 0.907 159 E CB 1.173 30.672 29.700 -0.334 0.000 1.014 159 E HN 1.173 nan 8.360 nan 0.000 0.427 160 A N 0.000 121.808 122.820 -1.686 0.000 2.254 160 A HA 0.000 4.320 4.320 0.000 0.000 0.244 160 A CA 0.000 51.146 52.037 -1.485 0.000 0.836 160 A CB 0.000 18.509 19.000 -0.819 0.000 0.831 160 A HN 0.000 nan 8.150 nan 0.000 0.486