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 2doo_1_A DATA FIRST_RESID 4 DATA SEQUENCE LPDLKIEKLD EGVYVHTSFE EVNGWGVVPK HGLVVLVNAE AYLIDTPFTA DATA SEQUENCE KDTEKLVTWF VERGYKIKGS ISSHFHSDST GGIEWLNSRS IPTYASELTN DATA SEQUENCE ELLKKDGKVQ ATNSFSGVNY WLVKNKIEVF YPGPGHTPDN VVVWLPERKI DATA SEQUENCE LFGGCFIKPY GLGNLGDANI EAWPKSAKLL KSKYGKAKLV VPSHSEVGDA DATA SEQUENCE SLLKLTLEQA VKGLNE 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.818 176.870 -0.087 0.000 1.165 4 L CA 0.000 54.813 54.840 -0.045 0.000 0.813 4 L CB 0.000 42.025 42.059 -0.057 0.000 0.961 5 P HA 0.199 nan 4.420 nan 0.000 0.268 5 P C -0.985 176.242 177.300 -0.122 0.000 1.208 5 P CA 0.093 62.961 63.100 -0.387 0.000 0.777 5 P CB 0.219 31.261 31.700 -1.098 0.000 0.875 6 D N 0.673 121.055 120.400 -0.029 0.000 2.339 6 D HA 0.112 4.752 4.640 0.000 0.000 0.245 6 D C 0.308 176.770 176.300 0.270 0.000 1.115 6 D CA -0.352 53.715 54.000 0.111 0.000 0.917 6 D CB 0.592 41.432 40.800 0.066 0.000 1.192 6 D HN 0.198 nan 8.370 nan 0.000 0.428 7 L N 1.521 122.879 121.223 0.225 0.000 2.559 7 L HA -0.041 4.299 4.340 0.000 0.000 0.282 7 L C 0.077 177.043 176.870 0.160 0.000 1.232 7 L CA 0.836 55.797 54.840 0.201 0.000 0.885 7 L CB 0.076 42.187 42.059 0.087 0.000 1.131 7 L HN 0.180 nan 8.230 nan 0.000 0.498 8 K N 6.394 126.889 120.400 0.159 0.000 2.259 8 K HA 0.609 4.929 4.320 0.000 0.000 0.252 8 K C -1.220 175.372 176.600 -0.014 0.000 0.936 8 K CA -0.654 55.689 56.287 0.093 0.000 0.810 8 K CB 2.018 34.631 32.500 0.188 0.000 1.143 8 K HN 0.523 nan 8.250 nan 0.000 0.427 9 I N 2.586 123.066 120.570 -0.149 0.000 2.468 9 I HA 0.226 4.396 4.170 0.000 0.000 0.284 9 I C -0.788 175.240 176.117 -0.148 0.000 1.038 9 I CA -0.447 60.689 61.300 -0.274 0.000 1.083 9 I CB 1.805 39.254 38.000 -0.918 0.000 1.223 9 I HN 0.500 nan 8.210 nan 0.000 0.443 10 E N 5.226 125.437 120.200 0.018 0.000 2.266 10 E HA 0.384 4.734 4.350 0.000 0.000 0.268 10 E C -1.041 175.546 176.600 -0.022 0.000 0.879 10 E CA -1.146 55.274 56.400 0.034 0.000 0.762 10 E CB 3.132 32.835 29.700 0.005 0.000 1.199 10 E HN 0.340 nan 8.360 nan 0.000 0.422 11 K N 2.056 122.335 120.400 -0.203 0.000 2.298 11 K HA 0.098 4.418 4.320 0.000 0.000 0.280 11 K C 0.160 176.582 176.600 -0.297 0.000 1.032 11 K CA -0.044 55.882 56.287 -0.601 0.000 0.958 11 K CB 0.633 32.785 32.500 -0.579 0.000 0.978 11 K HN 0.387 nan 8.250 nan 0.000 0.472 12 L N 2.825 123.879 121.223 -0.282 0.000 2.445 12 L HA 0.332 4.672 4.340 0.000 0.000 0.207 12 L C -0.179 176.605 176.870 -0.142 0.000 1.053 12 L CA 1.190 55.934 54.840 -0.160 0.000 0.841 12 L CB 0.372 42.359 42.059 -0.120 0.000 1.074 12 L HN 0.784 nan 8.230 nan 0.000 0.479 13 D N -1.967 118.334 120.400 -0.166 0.000 2.768 13 D HA 0.177 4.817 4.640 0.000 0.000 0.327 13 D C -1.162 175.064 176.300 -0.124 0.000 1.302 13 D CA -0.498 53.430 54.000 -0.120 0.000 0.897 13 D CB 1.068 41.810 40.800 -0.097 0.000 1.420 13 D HN -0.198 nan 8.370 nan 0.000 0.494 14 E N 0.051 120.205 120.200 -0.075 0.000 2.415 14 E HA 0.399 4.749 4.350 0.000 0.000 0.260 14 E C 0.856 177.444 176.600 -0.020 0.000 1.016 14 E CA 1.026 57.403 56.400 -0.039 0.000 0.924 14 E CB 0.283 29.972 29.700 -0.018 0.000 0.961 14 E HN 0.701 nan 8.360 nan 0.000 0.459 15 G N 2.196 111.016 108.800 0.033 0.000 2.168 15 G HA2 -0.265 3.695 3.960 0.000 0.000 0.257 15 G HA3 -0.265 3.695 3.960 0.000 0.000 0.257 15 G C 0.054 175.001 174.900 0.078 0.000 0.997 15 G CA 0.414 45.566 45.100 0.086 0.000 0.708 15 G HN 0.364 nan 8.290 nan 0.000 0.520 16 V N 0.068 119.993 119.914 0.017 0.000 2.524 16 V HA 0.644 4.764 4.120 0.000 0.000 0.297 16 V C -0.646 175.425 176.094 -0.039 0.000 1.035 16 V CA -1.235 61.072 62.300 0.013 0.000 0.867 16 V CB 1.379 33.163 31.823 -0.065 0.000 1.004 16 V HN 0.233 nan 8.190 nan 0.000 0.426 17 Y N 2.591 122.892 120.300 0.002 0.000 2.509 17 Y HA 0.726 5.276 4.550 0.000 0.000 0.341 17 Y C 0.091 175.977 175.900 -0.023 0.000 1.038 17 Y CA -1.056 57.062 58.100 0.031 0.000 1.089 17 Y CB 2.214 40.775 38.460 0.168 0.000 1.241 17 Y HN 0.367 nan 8.280 nan 0.000 0.468 18 V N 2.478 122.451 119.914 0.097 0.000 2.417 18 V HA 0.303 4.423 4.120 0.000 0.000 0.291 18 V C -0.882 175.238 176.094 0.043 0.000 1.024 18 V CA -0.850 61.443 62.300 -0.011 0.000 0.861 18 V CB 0.872 32.647 31.823 -0.080 0.000 0.985 18 V HN 0.858 nan 8.190 nan 0.000 0.436 19 H N 1.031 120.104 119.070 0.005 0.000 2.469 19 H HA 0.808 5.364 4.556 0.000 0.000 0.342 19 H C -0.656 174.671 175.328 -0.001 0.000 1.115 19 H CA -0.681 55.356 56.048 -0.018 0.000 1.204 19 H CB 1.553 31.286 29.762 -0.049 0.000 1.492 19 H HN 0.456 nan 8.280 nan 0.000 0.499 20 T N 3.306 117.910 114.554 0.083 0.000 2.809 20 T HA 0.461 4.811 4.350 0.000 0.000 0.284 20 T C -0.440 174.115 174.700 -0.242 0.000 0.992 20 T CA -0.875 61.163 62.100 -0.103 0.000 0.957 20 T CB 0.924 69.755 68.868 -0.061 0.000 0.942 20 T HN 0.862 nan 8.240 nan 0.000 0.439 21 S N 2.143 117.663 115.700 -0.300 0.000 2.704 21 S HA 0.912 5.382 4.470 0.000 0.000 0.305 21 S C -1.064 173.334 174.600 -0.336 0.000 1.107 21 S CA -0.837 57.304 58.200 -0.098 0.000 0.993 21 S CB 1.007 64.328 63.200 0.203 0.000 1.110 21 S HN 0.439 nan 8.310 nan 0.000 0.534 22 F N -0.363 119.732 119.950 0.242 0.000 2.588 22 F HA 0.705 5.232 4.527 0.000 0.000 0.314 22 F C 0.390 176.058 175.800 -0.219 0.000 1.069 22 F CA -0.666 57.390 58.000 0.093 0.000 0.931 22 F CB 1.947 40.972 39.000 0.041 0.000 1.260 22 F HN 0.520 nan 8.300 nan 0.000 0.465 23 E N 0.425 120.542 120.200 -0.140 0.000 2.408 23 E HA 0.261 4.611 4.350 0.000 0.000 0.275 23 E C -1.642 174.878 176.600 -0.134 0.000 0.935 23 E CA -0.922 55.242 56.400 -0.393 0.000 0.775 23 E CB 2.827 31.952 29.700 -0.958 0.000 1.277 23 E HN 0.499 nan 8.360 nan 0.000 0.455 24 E N 0.897 121.025 120.200 -0.120 0.000 2.167 24 E HA 0.312 4.662 4.350 0.000 0.000 0.284 24 E C -1.246 175.333 176.600 -0.034 0.000 1.016 24 E CA -0.395 55.983 56.400 -0.037 0.000 0.817 24 E CB 0.990 30.672 29.700 -0.031 0.000 1.080 24 E HN 0.103 nan 8.360 nan 0.000 0.397 25 V N 6.300 126.231 119.914 0.028 0.000 2.276 25 V HA 0.218 4.338 4.120 0.000 0.000 0.268 25 V C -0.252 175.932 176.094 0.151 0.000 1.032 25 V CA -1.037 61.289 62.300 0.043 0.000 0.810 25 V CB 0.310 32.112 31.823 -0.035 0.000 1.060 25 V HN 0.813 nan 8.190 nan 0.000 0.446 26 N N 4.104 122.864 118.700 0.099 0.000 2.836 26 N HA -0.249 4.491 4.740 0.000 0.000 0.316 26 N C 1.340 176.959 175.510 0.183 0.000 1.134 26 N CA 1.230 54.347 53.050 0.112 0.000 0.768 26 N CB -0.027 38.511 38.487 0.086 0.000 1.012 26 N HN 1.261 nan 8.380 nan 0.000 0.590 27 G N 0.619 109.485 108.800 0.110 0.000 2.179 27 G HA2 -0.281 3.679 3.960 0.000 0.000 0.260 27 G HA3 -0.281 3.679 3.960 0.000 0.000 0.260 27 G C 0.339 175.201 174.900 -0.063 0.000 0.977 27 G CA 0.447 45.564 45.100 0.029 0.000 0.641 27 G HN 0.667 nan 8.290 nan 0.000 0.533 28 W N 0.060 121.355 121.300 -0.009 0.000 2.773 28 W HA 0.475 5.135 4.660 0.000 0.000 0.297 28 W C 1.617 178.135 176.519 -0.001 0.000 1.050 28 W CA 1.182 58.524 57.345 -0.005 0.000 1.467 28 W CB 0.563 30.017 29.460 -0.011 0.000 0.977 28 W HN 1.154 nan 8.180 nan 0.000 0.573 29 G N 0.882 109.789 108.800 0.179 0.000 2.553 29 G HA2 -0.228 3.732 3.960 0.000 0.000 0.242 29 G HA3 -0.228 3.732 3.960 0.000 0.000 0.242 29 G C -0.306 174.669 174.900 0.124 0.000 1.277 29 G CA -0.307 44.858 45.100 0.109 0.000 0.910 29 G HN 0.607 nan 8.290 nan 0.000 0.576 30 V N -1.662 118.311 119.914 0.098 0.000 2.446 30 V HA 0.608 4.728 4.120 0.000 0.000 0.276 30 V C 0.704 176.907 176.094 0.183 0.000 1.030 30 V CA -0.428 61.938 62.300 0.110 0.000 1.033 30 V CB 0.904 32.766 31.823 0.065 0.000 0.993 30 V HN 1.229 nan 8.190 nan 0.000 0.477 31 V N 8.273 128.287 119.914 0.167 0.000 2.459 31 V HA 0.514 4.634 4.120 0.000 0.000 0.295 31 V C -1.871 174.341 176.094 0.196 0.000 1.029 31 V CA -1.495 60.895 62.300 0.151 0.000 0.874 31 V CB 1.974 33.788 31.823 -0.016 0.000 0.985 31 V HN 0.892 nan 8.190 nan 0.000 0.438 32 P HA 0.413 nan 4.420 nan 0.000 0.281 32 P C -1.385 175.831 177.300 -0.141 0.000 1.249 32 P CA -0.799 62.217 63.100 -0.140 0.000 0.810 32 P CB 1.739 33.353 31.700 -0.143 0.000 1.008 33 K N 1.928 122.142 120.400 -0.309 0.000 2.545 33 K HA 0.375 4.695 4.320 0.000 0.000 0.252 33 K C -1.277 175.064 176.600 -0.432 0.000 0.948 33 K CA -0.562 55.569 56.287 -0.261 0.000 0.827 33 K CB 0.334 32.715 32.500 -0.199 0.000 1.128 33 K HN 0.493 nan 8.250 nan 0.000 0.429 34 H N 1.122 120.093 119.070 -0.165 0.000 2.467 34 H HA 0.702 5.258 4.556 0.000 0.000 0.331 34 H C 0.288 175.480 175.328 -0.227 0.000 1.120 34 H CA -0.546 55.388 56.048 -0.190 0.000 1.270 34 H CB 2.010 31.723 29.762 -0.080 0.000 1.466 34 H HN 0.797 nan 8.280 nan 0.000 0.504 35 G N 1.233 109.669 108.800 -0.607 0.000 2.766 35 G HA2 0.590 4.550 3.960 0.000 0.000 0.288 35 G HA3 0.590 4.550 3.960 0.000 0.000 0.288 35 G C -1.551 172.773 174.900 -0.961 0.000 1.408 35 G CA -0.816 43.661 45.100 -1.039 0.000 0.852 35 G HN 0.445 nan 8.290 nan 0.000 0.487 36 L N -0.791 120.056 121.223 -0.628 0.000 2.309 36 L HA 0.765 5.105 4.340 0.000 0.000 0.261 36 L C -0.816 176.033 176.870 -0.035 0.000 1.021 36 L CA -1.240 53.450 54.840 -0.251 0.000 0.823 36 L CB 2.499 44.383 42.059 -0.291 0.000 1.366 36 L HN 0.253 nan 8.230 nan 0.000 0.423 37 V N 1.894 121.790 119.914 -0.029 0.000 2.488 37 V HA 0.347 4.467 4.120 0.000 0.000 0.293 37 V C -0.425 175.592 176.094 -0.129 0.000 1.027 37 V CA -0.566 61.618 62.300 -0.193 0.000 0.862 37 V CB 2.101 33.609 31.823 -0.526 0.000 1.008 37 V HN 0.384 nan 8.190 nan 0.000 0.428 38 V N 6.370 126.219 119.914 -0.108 0.000 2.394 38 V HA 0.474 4.594 4.120 0.000 0.000 0.282 38 V C -0.059 176.023 176.094 -0.021 0.000 1.031 38 V CA -0.514 61.760 62.300 -0.044 0.000 0.881 38 V CB 1.716 33.509 31.823 -0.051 0.000 0.982 38 V HN 0.630 nan 8.190 nan 0.000 0.451 39 L N 5.426 126.638 121.223 -0.018 0.000 2.264 39 L HA 0.542 4.882 4.340 0.000 0.000 0.289 39 L C -0.531 176.382 176.870 0.072 0.000 1.044 39 L CA -0.547 54.280 54.840 -0.022 0.000 0.807 39 L CB 1.609 43.619 42.059 -0.082 0.000 1.192 39 L HN 0.373 nan 8.230 nan 0.000 0.425 40 V N 3.780 123.785 119.914 0.152 0.000 2.276 40 V HA 0.221 4.341 4.120 0.000 0.000 0.268 40 V C -0.179 176.014 176.094 0.166 0.000 1.032 40 V CA -0.716 61.670 62.300 0.143 0.000 0.810 40 V CB 0.490 32.413 31.823 0.168 0.000 1.060 40 V HN 0.870 nan 8.190 nan 0.000 0.446 41 N N 4.077 122.868 118.700 0.151 0.000 2.556 41 N HA -0.270 4.470 4.740 0.000 0.000 0.288 41 N C 1.054 176.675 175.510 0.185 0.000 1.226 41 N CA 1.041 54.181 53.050 0.150 0.000 0.719 41 N CB -0.333 38.209 38.487 0.091 0.000 0.923 41 N HN 1.451 nan 8.380 nan 0.000 0.544 42 A N 0.220 123.217 122.820 0.296 0.000 3.413 42 A HA -0.307 4.013 4.320 0.000 0.000 0.268 42 A C 0.209 177.993 177.584 0.334 0.000 1.128 42 A CA 2.032 54.204 52.037 0.224 0.000 1.062 42 A CB -1.190 17.829 19.000 0.031 0.000 1.121 42 A HN 0.690 nan 8.150 nan 0.000 0.895 43 E N -0.901 119.485 120.200 0.310 0.000 2.238 43 E HA 0.663 5.014 4.350 0.000 0.000 0.267 43 E C -0.257 176.377 176.600 0.056 0.000 0.887 43 E CA -0.057 56.433 56.400 0.150 0.000 0.769 43 E CB 1.992 31.723 29.700 0.052 0.000 1.187 43 E HN 0.958 nan 8.360 nan 0.000 0.416 44 A N 2.667 125.410 122.820 -0.128 0.000 2.337 44 A HA 0.658 4.978 4.320 0.000 0.000 0.329 44 A C -1.607 175.722 177.584 -0.424 0.000 1.146 44 A CA -0.475 51.402 52.037 -0.266 0.000 0.800 44 A CB 0.551 19.316 19.000 -0.392 0.000 1.220 44 A HN 0.562 nan 8.150 nan 0.000 0.472 45 Y N 1.045 121.230 120.300 -0.191 0.000 2.376 45 Y HA 0.510 5.060 4.550 0.000 0.000 0.340 45 Y C -0.429 175.365 175.900 -0.177 0.000 0.965 45 Y CA -0.710 57.308 58.100 -0.136 0.000 1.078 45 Y CB 1.857 40.251 38.460 -0.110 0.000 1.193 45 Y HN 0.489 nan 8.280 nan 0.000 0.452 46 L N 5.045 126.265 121.223 -0.006 0.000 2.276 46 L HA 0.333 4.673 4.340 0.000 0.000 0.286 46 L C -0.640 176.224 176.870 -0.009 0.000 1.061 46 L CA -0.315 54.495 54.840 -0.049 0.000 0.807 46 L CB 0.513 42.536 42.059 -0.060 0.000 1.177 46 L HN 0.428 nan 8.230 nan 0.000 0.429 47 I N 3.674 124.194 120.570 -0.082 0.000 2.337 47 I HA 0.330 4.500 4.170 0.000 0.000 0.285 47 I C -0.385 175.584 176.117 -0.246 0.000 1.041 47 I CA -0.493 60.679 61.300 -0.213 0.000 1.199 47 I CB 0.003 37.737 38.000 -0.444 0.000 1.370 47 I HN 0.562 nan 8.210 nan 0.000 0.470 48 D N 2.467 122.828 120.400 -0.065 0.000 10.770 48 D HA -0.130 4.510 4.640 0.000 0.000 0.340 48 D C 0.140 176.490 176.300 0.083 0.000 3.132 48 D CA 0.890 54.902 54.000 0.019 0.000 2.696 48 D CB 0.375 41.160 40.800 -0.026 0.000 1.209 48 D HN 0.756 nan 8.370 nan 0.000 0.941 49 T N -1.194 113.387 114.554 0.044 0.000 2.948 49 T HA 0.853 5.203 4.350 0.000 0.000 0.285 49 T C -2.686 171.993 174.700 -0.035 0.000 1.019 49 T CA -1.696 60.393 62.100 -0.020 0.000 1.013 49 T CB 2.234 71.095 68.868 -0.012 0.000 1.117 49 T HN 0.052 nan 8.240 nan 0.000 0.533 50 P HA 0.320 nan 4.420 nan 0.000 0.274 50 P C 0.306 177.578 177.300 -0.047 0.000 1.256 50 P CA -0.651 62.411 63.100 -0.065 0.000 0.795 50 P CB 0.261 31.938 31.700 -0.038 0.000 1.038 51 F N -1.322 118.641 119.950 0.021 0.000 2.171 51 F HA -0.106 4.421 4.527 0.000 0.000 0.300 51 F C 1.737 177.546 175.800 0.015 0.000 1.090 51 F CA 1.476 59.490 58.000 0.023 0.000 1.293 51 F CB -0.873 38.142 39.000 0.025 0.000 1.013 51 F HN 0.258 nan 8.300 nan 0.000 0.486 52 T N -3.274 111.403 114.554 0.206 0.000 2.938 52 T HA 0.718 5.068 4.350 0.000 0.000 0.285 52 T C 1.028 175.743 174.700 0.025 0.000 1.028 52 T CA -0.398 61.766 62.100 0.107 0.000 1.005 52 T CB 1.718 70.639 68.868 0.087 0.000 1.157 52 T HN -0.002 nan 8.240 nan 0.000 0.550 53 A N 0.850 123.685 122.820 0.026 0.000 1.897 53 A HA 0.032 4.352 4.320 0.000 0.000 0.215 53 A C 2.260 179.717 177.584 -0.211 0.000 1.181 53 A CA 1.676 53.697 52.037 -0.027 0.000 0.620 53 A CB -0.918 18.164 19.000 0.137 0.000 0.821 53 A HN 1.014 nan 8.150 nan 0.000 0.443 54 K N -0.680 119.663 120.400 -0.094 0.000 2.097 54 K HA -0.175 4.145 4.320 0.000 0.000 0.206 54 K C 1.014 177.518 176.600 -0.160 0.000 1.049 54 K CA 1.798 58.018 56.287 -0.113 0.000 0.933 54 K CB -0.300 32.187 32.500 -0.022 0.000 0.717 54 K HN 0.200 nan 8.250 nan 0.000 0.442 55 D N 0.610 120.945 120.400 -0.109 0.000 2.149 55 D HA -0.059 4.581 4.640 0.000 0.000 0.201 55 D C 1.670 177.845 176.300 -0.209 0.000 0.972 55 D CA 1.296 55.240 54.000 -0.094 0.000 0.835 55 D CB -0.233 40.571 40.800 0.006 0.000 0.966 55 D HN 0.266 nan 8.370 nan 0.000 0.476 56 T N 0.676 115.053 114.554 -0.296 0.000 2.788 56 T HA -0.146 4.204 4.350 0.000 0.000 0.268 56 T C 1.674 175.949 174.700 -0.708 0.000 1.044 56 T CA 0.955 62.809 62.100 -0.409 0.000 1.139 56 T CB 0.043 68.710 68.868 -0.335 0.000 0.867 56 T HN 0.152 nan 8.240 nan 0.000 0.454 57 E N 1.561 121.171 120.200 -0.984 0.000 2.072 57 E HA -0.123 4.227 4.350 0.000 0.000 0.191 57 E C 2.174 178.532 176.600 -0.404 0.000 0.985 57 E CA 1.220 56.967 56.400 -1.088 0.000 0.801 57 E CB -0.149 29.074 29.700 -0.797 0.000 0.750 57 E HN 0.383 nan 8.360 nan 0.000 0.452 58 K N 0.095 120.349 120.400 -0.243 0.000 2.063 58 K HA -0.168 4.152 4.320 0.000 0.000 0.208 58 K C 2.345 178.940 176.600 -0.008 0.000 1.048 58 K CA 1.142 57.387 56.287 -0.070 0.000 0.928 58 K CB -0.182 32.295 32.500 -0.039 0.000 0.713 58 K HN 0.070 nan 8.250 nan 0.000 0.442 59 L N 0.640 121.814 121.223 -0.082 0.000 1.994 59 L HA -0.152 4.188 4.340 0.000 0.000 0.208 59 L C 1.989 178.951 176.870 0.154 0.000 1.071 59 L CA 1.520 56.357 54.840 -0.006 0.000 0.745 59 L CB -0.558 41.394 42.059 -0.179 0.000 0.892 59 L HN -0.075 nan 8.230 nan 0.000 0.431 60 V N -0.579 119.346 119.914 0.017 0.000 2.332 60 V HA -0.307 3.813 4.120 0.000 0.000 0.248 60 V C 2.460 178.681 176.094 0.212 0.000 1.055 60 V CA 2.231 64.609 62.300 0.130 0.000 1.038 60 V CB -1.018 30.873 31.823 0.113 0.000 0.651 60 V HN 0.563 nan 8.190 nan 0.000 0.450 61 T N -1.791 112.849 114.554 0.142 0.000 2.867 61 T HA -0.225 4.125 4.350 0.000 0.000 0.268 61 T C 1.413 176.191 174.700 0.131 0.000 1.057 61 T CA 1.505 63.686 62.100 0.134 0.000 1.136 61 T CB -0.341 68.581 68.868 0.090 0.000 0.874 61 T HN 0.693 nan 8.240 nan 0.000 0.466 62 W N 0.788 122.066 121.300 -0.036 0.000 2.338 62 W HA -0.095 4.565 4.660 0.000 0.000 0.304 62 W C 1.426 177.781 176.519 -0.274 0.000 1.212 62 W CA 1.096 58.334 57.345 -0.178 0.000 1.264 62 W CB -0.370 28.927 29.460 -0.272 0.000 1.142 62 W HN 0.207 nan 8.180 nan 0.000 0.512 63 F N -1.374 118.725 119.950 0.247 0.000 2.270 63 F HA -0.096 4.431 4.527 0.000 0.000 0.295 63 F C 2.186 178.067 175.800 0.135 0.000 1.087 63 F CA 1.151 59.261 58.000 0.182 0.000 1.365 63 F CB -1.084 38.004 39.000 0.147 0.000 1.056 63 F HN -0.368 nan 8.300 nan 0.000 0.506 64 V N 0.180 120.242 119.914 0.246 0.000 2.343 64 V HA -0.270 3.851 4.120 0.000 0.000 0.247 64 V C 1.845 177.960 176.094 0.034 0.000 1.051 64 V CA 1.886 64.272 62.300 0.143 0.000 1.036 64 V CB -0.587 31.313 31.823 0.129 0.000 0.654 64 V HN 0.326 nan 8.190 nan 0.000 0.451 65 E N -0.211 119.971 120.200 -0.029 0.000 2.515 65 E HA -0.111 4.239 4.350 0.000 0.000 0.201 65 E C 1.577 178.076 176.600 -0.168 0.000 1.071 65 E CA 0.368 56.704 56.400 -0.107 0.000 0.880 65 E CB -0.068 29.542 29.700 -0.151 0.000 0.828 65 E HN 0.550 nan 8.360 nan 0.000 0.540 66 R N -0.615 119.796 120.500 -0.148 0.000 2.577 66 R HA 0.147 4.487 4.340 0.000 0.000 0.344 66 R C 0.707 176.883 176.300 -0.206 0.000 1.037 66 R CA 0.326 56.324 56.100 -0.170 0.000 1.102 66 R CB 1.085 31.267 30.300 -0.198 0.000 1.313 66 R HN 0.166 nan 8.270 nan 0.000 0.561 67 G N 0.590 109.288 108.800 -0.169 0.000 2.143 67 G HA2 -0.313 3.647 3.960 0.000 0.000 0.249 67 G HA3 -0.313 3.647 3.960 0.000 0.000 0.249 67 G C -0.399 174.310 174.900 -0.318 0.000 0.981 67 G CA -0.032 44.919 45.100 -0.248 0.000 0.665 67 G HN 0.273 nan 8.290 nan 0.000 0.528 68 Y N 0.173 120.502 120.300 0.048 0.000 2.320 68 Y HA 0.566 5.117 4.550 0.000 0.000 0.334 68 Y C 0.675 176.599 175.900 0.041 0.000 1.055 68 Y CA -0.777 57.364 58.100 0.067 0.000 1.143 68 Y CB 1.388 39.939 38.460 0.152 0.000 1.193 68 Y HN 0.151 nan 8.280 nan 0.000 0.477 69 K N 3.864 124.356 120.400 0.153 0.000 2.227 69 K HA 0.358 4.678 4.320 0.000 0.000 0.280 69 K C -0.914 175.691 176.600 0.008 0.000 1.041 69 K CA -0.530 55.795 56.287 0.064 0.000 0.905 69 K CB 0.436 32.950 32.500 0.022 0.000 1.068 69 K HN 0.540 nan 8.250 nan 0.000 0.470 70 I N 5.283 125.854 120.570 0.001 0.000 2.372 70 I HA 0.009 4.179 4.170 0.000 0.000 0.298 70 I C 0.934 176.968 176.117 -0.138 0.000 1.137 70 I CA 0.132 61.389 61.300 -0.073 0.000 1.314 70 I CB 0.385 38.395 38.000 0.018 0.000 1.444 70 I HN 0.691 nan 8.210 nan 0.000 0.541 71 K N 4.246 124.436 120.400 -0.349 0.000 2.366 71 K HA 0.218 4.538 4.320 0.000 0.000 0.198 71 K C 0.633 177.110 176.600 -0.205 0.000 1.044 71 K CA 0.394 56.459 56.287 -0.369 0.000 0.973 71 K CB 0.285 32.373 32.500 -0.686 0.000 0.767 71 K HN 0.857 nan 8.250 nan 0.000 0.475 72 G N -1.566 107.120 108.800 -0.190 0.000 2.325 72 G HA2 0.346 4.306 3.960 0.000 0.000 0.297 72 G HA3 0.346 4.306 3.960 0.000 0.000 0.297 72 G C -1.606 173.403 174.900 0.183 0.000 1.448 72 G CA -0.300 44.900 45.100 0.167 0.000 0.838 72 G HN 0.198 nan 8.290 nan 0.000 0.579 73 S N -0.403 115.474 115.700 0.295 0.000 2.540 73 S HA 0.787 5.257 4.470 0.000 0.000 0.275 73 S C -1.019 173.769 174.600 0.314 0.000 1.123 73 S CA -0.834 57.496 58.200 0.217 0.000 0.907 73 S CB 2.213 65.494 63.200 0.136 0.000 1.081 73 S HN 1.502 nan 8.310 nan 0.000 0.476 74 I N 1.969 122.677 120.570 0.229 0.000 2.545 74 I HA 0.584 4.754 4.170 0.000 0.000 0.292 74 I C -0.936 175.310 176.117 0.216 0.000 1.040 74 I CA -0.409 61.060 61.300 0.282 0.000 1.068 74 I CB 2.158 40.284 38.000 0.211 0.000 1.251 74 I HN 0.850 nan 8.210 nan 0.000 0.424 75 S N 4.452 120.302 115.700 0.249 0.000 2.442 75 S HA 0.212 4.682 4.470 0.000 0.000 0.297 75 S C 1.138 175.902 174.600 0.273 0.000 1.131 75 S CA -0.392 57.937 58.200 0.213 0.000 1.092 75 S CB 1.516 64.812 63.200 0.161 0.000 0.998 75 S HN 0.740 nan 8.310 nan 0.000 0.478 76 S N 1.845 117.737 115.700 0.320 0.000 2.423 76 S HA -0.058 4.412 4.470 0.000 0.000 0.231 76 S C 0.618 175.438 174.600 0.366 0.000 1.014 76 S CA 0.743 59.153 58.200 0.349 0.000 0.965 76 S CB -0.438 62.994 63.200 0.387 0.000 0.785 76 S HN 0.940 nan 8.310 nan 0.000 0.495 77 H N -1.223 117.931 119.070 0.139 0.000 2.932 77 H HA 0.258 4.814 4.556 0.000 0.000 0.307 77 H C 0.166 175.573 175.328 0.132 0.000 1.391 77 H CA -0.753 55.368 56.048 0.122 0.000 1.130 77 H CB -0.295 29.514 29.762 0.078 0.000 1.836 77 H HN 0.105 nan 8.280 nan 0.000 0.522 78 F N 0.322 120.141 119.950 -0.218 0.000 2.502 78 F HA 0.239 4.766 4.527 -0.000 0.000 0.298 78 F C 0.583 176.251 175.800 -0.220 0.000 1.111 78 F CA 0.047 57.924 58.000 -0.206 0.000 1.445 78 F CB -1.086 37.852 39.000 -0.104 0.000 1.081 78 F HN 0.479 nan 8.300 nan 0.000 0.558 79 H N 0.932 119.251 119.070 -1.252 0.000 2.929 79 H HA 0.018 4.574 4.556 0.000 0.000 0.358 79 H C 1.667 176.727 175.328 -0.448 0.000 1.111 79 H CA 0.073 55.587 56.048 -0.889 0.000 1.409 79 H CB 0.892 30.273 29.762 -0.634 0.000 1.373 79 H HN 0.297 nan 8.280 nan 0.000 0.610 80 S N 0.956 116.602 115.700 -0.090 0.000 2.469 80 S HA -0.192 4.278 4.470 0.000 0.000 0.238 80 S C 1.348 175.937 174.600 -0.018 0.000 0.998 80 S CA 1.204 59.404 58.200 -0.001 0.000 0.957 80 S CB -0.083 63.165 63.200 0.080 0.000 0.764 80 S HN 0.813 nan 8.310 nan 0.000 0.514 81 D N 0.989 121.348 120.400 -0.068 0.000 2.371 81 D HA 0.067 4.707 4.640 0.000 0.000 0.221 81 D C 1.289 177.411 176.300 -0.297 0.000 0.986 81 D CA 0.621 54.339 54.000 -0.470 0.000 0.899 81 D CB -0.325 40.250 40.800 -0.376 0.000 0.902 81 D HN 0.461 nan 8.370 nan 0.000 0.530 82 S N -1.096 114.540 115.700 -0.108 0.000 2.575 82 S HA 0.016 4.486 4.470 0.000 0.000 0.230 82 S C 1.638 176.240 174.600 0.003 0.000 1.062 82 S CA 0.576 58.779 58.200 0.005 0.000 0.913 82 S CB 0.620 63.904 63.200 0.140 0.000 0.837 82 S HN 0.551 nan 8.310 nan 0.000 0.487 83 T N -1.154 113.384 114.554 -0.026 0.000 3.010 83 T HA 0.243 4.593 4.350 0.000 0.000 0.257 83 T C 1.925 176.646 174.700 0.034 0.000 1.020 83 T CA 0.615 62.726 62.100 0.018 0.000 0.938 83 T CB 0.058 68.940 68.868 0.023 0.000 1.049 83 T HN 0.223 nan 8.240 nan 0.000 0.522 84 G N 1.822 110.636 108.800 0.024 0.000 2.550 84 G HA2 -0.056 3.904 3.960 0.000 0.000 0.222 84 G HA3 -0.056 3.904 3.960 0.000 0.000 0.222 84 G C 1.391 176.337 174.900 0.076 0.000 1.113 84 G CA 0.700 45.838 45.100 0.063 0.000 0.748 84 G HN 0.678 nan 8.290 nan 0.000 0.585 85 G N -0.246 108.592 108.800 0.062 0.000 3.088 85 G HA2 0.253 4.213 3.960 0.000 0.000 0.217 85 G HA3 0.253 4.213 3.960 0.000 0.000 0.217 85 G C 1.481 176.474 174.900 0.156 0.000 1.159 85 G CA -0.097 45.062 45.100 0.098 0.000 0.760 85 G HN 0.413 nan 8.290 nan 0.000 0.550 86 I N 0.391 121.030 120.570 0.115 0.000 2.208 86 I HA -0.210 3.960 4.170 0.000 0.000 0.245 86 I C 2.650 178.836 176.117 0.115 0.000 1.097 86 I CA 1.241 62.606 61.300 0.108 0.000 1.363 86 I CB -0.035 38.010 38.000 0.075 0.000 1.051 86 I HN 0.263 nan 8.210 nan 0.000 0.413 87 E N -0.152 120.120 120.200 0.119 0.000 2.038 87 E HA -0.298 4.052 4.350 0.000 0.000 0.195 87 E C 1.937 178.616 176.600 0.131 0.000 1.000 87 E CA 1.904 58.366 56.400 0.103 0.000 0.803 87 E CB -0.256 29.507 29.700 0.104 0.000 0.750 87 E HN 0.538 nan 8.360 nan 0.000 0.448 88 W N 1.430 122.739 121.300 0.016 0.000 2.335 88 W HA -0.193 4.467 4.660 0.000 0.000 0.311 88 W C 1.934 178.459 176.519 0.011 0.000 1.213 88 W CA 1.428 58.782 57.345 0.015 0.000 1.274 88 W CB -0.280 29.192 29.460 0.019 0.000 1.148 88 W HN -0.010 nan 8.180 nan 0.000 0.498 89 L N 0.672 122.122 121.223 0.378 0.000 2.042 89 L HA -0.306 4.034 4.340 0.000 0.000 0.210 89 L C 2.209 179.070 176.870 -0.015 0.000 1.076 89 L CA 1.633 56.604 54.840 0.218 0.000 0.749 89 L CB -1.165 41.035 42.059 0.235 0.000 0.893 89 L HN 0.041 nan 8.230 nan 0.000 0.432 90 N N -0.226 118.468 118.700 -0.009 0.000 2.166 90 N HA -0.161 4.579 4.740 0.000 0.000 0.186 90 N C 2.092 177.533 175.510 -0.115 0.000 1.019 90 N CA 1.621 54.641 53.050 -0.051 0.000 0.856 90 N CB -0.436 38.034 38.487 -0.029 0.000 0.993 90 N HN 0.379 nan 8.380 nan 0.000 0.426 91 S N -0.116 115.481 115.700 -0.171 0.000 2.442 91 S HA -0.013 4.457 4.470 0.000 0.000 0.236 91 S C 1.611 176.032 174.600 -0.298 0.000 1.007 91 S CA 0.770 58.833 58.200 -0.228 0.000 0.965 91 S CB 0.037 63.073 63.200 -0.273 0.000 0.773 91 S HN 0.043 nan 8.310 nan 0.000 0.504 92 R N 0.655 120.922 120.500 -0.388 0.000 2.427 92 R HA 0.429 4.769 4.340 0.000 0.000 0.262 92 R C 0.535 176.721 176.300 -0.189 0.000 0.943 92 R CA 0.340 56.222 56.100 -0.364 0.000 1.081 92 R CB -0.529 29.413 30.300 -0.596 0.000 1.166 92 R HN 0.360 nan 8.270 nan 0.000 0.534 93 S N -0.069 115.547 115.700 -0.140 0.000 3.561 93 S HA -0.169 4.301 4.470 0.000 0.000 0.318 93 S C 0.117 174.689 174.600 -0.047 0.000 1.181 93 S CA 0.460 58.612 58.200 -0.079 0.000 0.916 93 S CB -1.303 61.858 63.200 -0.065 0.000 0.966 93 S HN 0.322 nan 8.310 nan 0.000 0.550 94 I N 1.997 122.545 120.570 -0.037 0.000 2.312 94 I HA 0.223 4.393 4.170 0.000 0.000 0.291 94 I C -2.101 174.033 176.117 0.029 0.000 1.031 94 I CA -2.337 58.972 61.300 0.014 0.000 1.293 94 I CB 0.950 38.986 38.000 0.061 0.000 1.403 94 I HN -0.086 nan 8.210 nan 0.000 0.484 95 P HA -0.038 nan 4.420 nan 0.000 0.258 95 P C -0.516 176.819 177.300 0.058 0.000 1.172 95 P CA 0.267 63.382 63.100 0.025 0.000 0.762 95 P CB 0.154 31.936 31.700 0.136 0.000 0.764 96 T N 1.363 115.868 114.554 -0.081 0.000 2.823 96 T HA 0.598 4.948 4.350 0.000 0.000 0.279 96 T C -0.851 173.764 174.700 -0.142 0.000 0.998 96 T CA -0.673 61.436 62.100 0.015 0.000 0.994 96 T CB 0.666 69.551 68.868 0.029 0.000 0.960 96 T HN 0.094 nan 8.240 nan 0.000 0.448 97 Y N 0.762 121.162 120.300 0.167 0.000 2.485 97 Y HA 0.776 5.326 4.550 0.000 0.000 0.345 97 Y C 0.268 176.313 175.900 0.242 0.000 0.998 97 Y CA -0.925 57.320 58.100 0.241 0.000 1.059 97 Y CB 2.318 40.992 38.460 0.357 0.000 1.234 97 Y HN 1.201 nan 8.280 nan 0.000 0.461 98 A N 0.808 123.800 122.820 0.287 0.000 2.605 98 A HA 0.623 4.943 4.320 0.000 0.000 0.294 98 A C -0.600 176.621 177.584 -0.604 0.000 1.062 98 A CA -0.606 51.450 52.037 0.033 0.000 0.682 98 A CB 0.728 19.724 19.000 -0.007 0.000 1.278 98 A HN 0.818 nan 8.150 nan 0.000 0.410 99 S N 0.269 115.408 115.700 -0.936 0.000 2.608 99 S HA 0.262 4.732 4.470 0.000 0.000 0.261 99 S C 0.705 174.904 174.600 -0.667 0.000 1.314 99 S CA 0.688 58.087 58.200 -1.336 0.000 0.992 99 S CB 0.535 63.210 63.200 -0.876 0.000 0.935 99 S HN 0.708 nan 8.310 nan 0.000 0.564 100 E N 0.136 119.998 120.200 -0.563 0.000 2.110 100 E HA -0.090 4.260 4.350 0.000 0.000 0.193 100 E C 1.857 178.280 176.600 -0.295 0.000 0.988 100 E CA 1.264 57.453 56.400 -0.352 0.000 0.804 100 E CB -0.385 29.143 29.700 -0.286 0.000 0.745 100 E HN 0.588 nan 8.360 nan 0.000 0.458 101 L N 0.406 121.432 121.223 -0.328 0.000 2.017 101 L HA -0.174 4.166 4.340 0.000 0.000 0.208 101 L C 2.559 179.279 176.870 -0.249 0.000 1.073 101 L CA 1.314 55.986 54.840 -0.279 0.000 0.745 101 L CB -0.930 40.946 42.059 -0.305 0.000 0.894 101 L HN 0.177 nan 8.230 nan 0.000 0.432 102 T N -0.338 114.082 114.554 -0.223 0.000 2.684 102 T HA -0.161 4.189 4.350 0.000 0.000 0.267 102 T C 1.758 176.388 174.700 -0.117 0.000 1.036 102 T CA 1.613 63.642 62.100 -0.117 0.000 1.148 102 T CB -0.275 68.563 68.868 -0.050 0.000 0.863 102 T HN 0.234 nan 8.240 nan 0.000 0.436 103 N N 0.559 119.166 118.700 -0.155 0.000 2.223 103 N HA -0.069 4.671 4.740 0.000 0.000 0.185 103 N C 1.876 177.311 175.510 -0.124 0.000 1.016 103 N CA 0.832 53.808 53.050 -0.123 0.000 0.863 103 N CB -0.232 38.167 38.487 -0.146 0.000 0.983 103 N HN 0.287 nan 8.380 nan 0.000 0.429 104 E N 0.175 120.277 120.200 -0.162 0.000 2.107 104 E HA 0.073 4.423 4.350 0.000 0.000 0.191 104 E C 1.867 178.357 176.600 -0.184 0.000 0.982 104 E CA 0.515 56.820 56.400 -0.157 0.000 0.809 104 E CB -0.129 29.471 29.700 -0.168 0.000 0.756 104 E HN 0.322 nan 8.360 nan 0.000 0.459 105 L N -0.315 120.747 121.223 -0.269 0.000 2.179 105 L HA -0.052 4.288 4.340 0.000 0.000 0.208 105 L C 2.205 178.952 176.870 -0.205 0.000 1.096 105 L CA 0.456 55.037 54.840 -0.431 0.000 0.779 105 L CB -0.189 41.275 42.059 -0.992 0.000 0.922 105 L HN 0.171 nan 8.230 nan 0.000 0.443 106 L N -0.139 121.047 121.223 -0.062 0.000 2.093 106 L HA -0.234 4.106 4.340 0.000 0.000 0.208 106 L C 2.683 179.565 176.870 0.019 0.000 1.085 106 L CA 1.302 56.178 54.840 0.059 0.000 0.755 106 L CB -0.374 41.714 42.059 0.049 0.000 0.904 106 L HN 0.253 nan 8.230 nan 0.000 0.435 107 K N 0.624 121.006 120.400 -0.030 0.000 2.026 107 K HA -0.198 4.122 4.320 0.000 0.000 0.208 107 K C 2.091 178.677 176.600 -0.023 0.000 1.048 107 K CA 1.399 57.669 56.287 -0.029 0.000 0.929 107 K CB 0.056 32.527 32.500 -0.049 0.000 0.713 107 K HN 0.145 nan 8.250 nan 0.000 0.439 108 K N 0.299 120.671 120.400 -0.047 0.000 2.211 108 K HA -0.146 4.174 4.320 0.000 0.000 0.204 108 K C 1.163 177.766 176.600 0.005 0.000 1.047 108 K CA 1.472 57.737 56.287 -0.037 0.000 0.935 108 K CB -0.026 32.429 32.500 -0.075 0.000 0.728 108 K HN 0.190 nan 8.250 nan 0.000 0.452 109 D N -0.635 119.788 120.400 0.038 0.000 2.349 109 D HA 0.040 4.680 4.640 0.000 0.000 0.224 109 D C 0.695 177.033 176.300 0.063 0.000 1.029 109 D CA 0.584 54.639 54.000 0.091 0.000 0.879 109 D CB 0.345 41.258 40.800 0.188 0.000 0.906 109 D HN 0.338 nan 8.370 nan 0.000 0.528 110 G N 0.736 109.558 108.800 0.037 0.000 2.179 110 G HA2 -0.288 3.672 3.960 0.000 0.000 0.257 110 G HA3 -0.288 3.672 3.960 0.000 0.000 0.257 110 G C 0.314 175.234 174.900 0.034 0.000 1.010 110 G CA 0.216 45.333 45.100 0.028 0.000 0.736 110 G HN 0.147 nan 8.290 nan 0.000 0.513 111 K N -0.185 120.241 120.400 0.044 0.000 2.095 111 K HA 0.605 4.926 4.320 0.000 0.000 0.252 111 K C 0.704 177.324 176.600 0.032 0.000 0.977 111 K CA -0.872 55.443 56.287 0.048 0.000 0.900 111 K CB 1.803 34.346 32.500 0.071 0.000 1.060 111 K HN 0.053 nan 8.250 nan 0.000 0.449 112 V N 2.758 122.691 119.914 0.032 0.000 2.655 112 V HA -0.025 4.095 4.120 0.000 0.000 0.300 112 V C 0.689 176.794 176.094 0.017 0.000 1.044 112 V CA 0.031 62.343 62.300 0.020 0.000 1.095 112 V CB 0.482 32.319 31.823 0.024 0.000 0.952 112 V HN 0.572 nan 8.190 nan 0.000 0.485 113 Q N 2.328 122.127 119.800 -0.002 0.000 2.260 113 Q HA 0.626 4.967 4.340 0.000 0.000 0.238 113 Q C 0.176 176.164 176.000 -0.020 0.000 0.948 113 Q CA -0.519 55.275 55.803 -0.015 0.000 0.895 113 Q CB 1.253 29.969 28.738 -0.037 0.000 1.218 113 Q HN 0.918 nan 8.270 nan 0.000 0.470 114 A N 1.073 123.877 122.820 -0.026 0.000 2.462 114 A HA 0.067 4.387 4.320 0.000 0.000 0.243 114 A C 0.859 178.396 177.584 -0.079 0.000 1.076 114 A CA -0.133 51.883 52.037 -0.034 0.000 0.773 114 A CB 0.265 19.257 19.000 -0.014 0.000 1.010 114 A HN 0.860 nan 8.150 nan 0.000 0.493 115 T N 2.019 116.511 114.554 -0.104 0.000 2.833 115 T HA -0.050 4.300 4.350 0.000 0.000 0.269 115 T C 0.693 175.292 174.700 -0.167 0.000 1.054 115 T CA 1.353 63.379 62.100 -0.124 0.000 1.135 115 T CB -0.278 68.514 68.868 -0.127 0.000 0.869 115 T HN 0.694 nan 8.240 nan 0.000 0.466 116 N N 1.654 120.198 118.700 -0.260 0.000 2.314 116 N HA 0.403 5.143 4.740 0.000 0.000 0.294 116 N C -0.988 174.448 175.510 -0.122 0.000 1.029 116 N CA -0.242 52.652 53.050 -0.260 0.000 0.845 116 N CB 2.237 40.344 38.487 -0.633 0.000 1.321 116 N HN 0.290 nan 8.380 nan 0.000 0.481 117 S N 0.722 116.366 115.700 -0.093 0.000 2.568 117 S HA 0.860 5.330 4.470 0.000 0.000 0.302 117 S C -0.654 173.832 174.600 -0.190 0.000 1.082 117 S CA -0.678 57.399 58.200 -0.205 0.000 1.009 117 S CB 1.288 64.343 63.200 -0.241 0.000 1.069 117 S HN 0.469 nan 8.310 nan 0.000 0.500 118 F N -0.936 118.837 119.950 -0.295 0.000 2.726 118 F HA 0.939 5.466 4.527 0.000 0.000 0.324 118 F C -0.395 175.202 175.800 -0.337 0.000 1.140 118 F CA -0.649 57.046 58.000 -0.508 0.000 0.964 118 F CB 1.086 39.296 39.000 -1.317 0.000 1.399 118 F HN 0.931 nan 8.300 nan 0.000 0.491 119 S N -0.770 114.912 115.700 -0.030 0.000 2.688 119 S HA 0.927 5.397 4.470 0.000 0.000 0.275 119 S C -0.441 174.200 174.600 0.069 0.000 1.175 119 S CA -0.422 57.743 58.200 -0.059 0.000 0.818 119 S CB 0.946 64.074 63.200 -0.120 0.000 1.157 119 S HN 2.754 nan 8.310 nan 0.000 0.482 120 G N -0.642 108.161 108.800 0.005 0.000 2.661 120 G HA2 0.014 3.974 3.960 0.000 0.000 0.685 120 G HA3 0.014 3.974 3.960 0.000 0.000 0.685 120 G C 0.197 175.120 174.900 0.039 0.000 1.298 120 G CA -0.294 44.828 45.100 0.037 0.000 0.855 120 G HN 1.498 nan 8.290 nan 0.000 0.560 121 V N 0.509 120.421 119.914 -0.003 0.000 2.453 121 V HA 0.094 4.215 4.120 0.000 0.000 0.247 121 V C 1.183 177.182 176.094 -0.159 0.000 1.048 121 V CA 2.462 64.679 62.300 -0.138 0.000 1.049 121 V CB -0.872 30.862 31.823 -0.149 0.000 0.672 121 V HN 0.982 nan 8.190 nan 0.000 0.457 122 N N -0.998 117.687 118.700 -0.026 0.000 2.260 122 N HA 0.509 5.249 4.740 0.000 0.000 0.293 122 N C -1.314 174.156 175.510 -0.067 0.000 1.058 122 N CA -0.719 52.305 53.050 -0.044 0.000 0.824 122 N CB 1.632 40.077 38.487 -0.071 0.000 1.551 122 N HN 0.155 nan 8.380 nan 0.000 0.475 123 Y N 0.266 120.363 120.300 -0.338 0.000 2.457 123 Y HA 0.559 5.109 4.550 0.000 0.000 0.343 123 Y C -1.818 173.816 175.900 -0.445 0.000 0.994 123 Y CA -1.402 56.498 58.100 -0.334 0.000 1.031 123 Y CB 1.353 39.592 38.460 -0.370 0.000 1.246 123 Y HN 0.714 nan 8.280 nan 0.000 0.449 124 W N 8.209 129.001 121.300 -0.847 0.000 2.308 124 W HA 0.345 5.005 4.660 0.000 0.000 0.311 124 W C 0.647 176.531 176.519 -1.057 0.000 1.088 124 W CA -0.640 56.281 57.345 -0.708 0.000 1.309 124 W CB 1.468 30.677 29.460 -0.419 0.000 1.229 124 W HN 0.656 nan 8.180 nan 0.000 0.427 125 L N 4.354 125.267 121.223 -0.517 0.000 2.072 125 L HA 0.105 4.445 4.340 0.000 0.000 0.205 125 L C 0.382 177.022 176.870 -0.383 0.000 1.079 125 L CA 1.698 56.229 54.840 -0.514 0.000 0.752 125 L CB 0.007 41.807 42.059 -0.432 0.000 0.906 125 L HN 0.127 nan 8.230 nan 0.000 0.436 126 V N 1.868 121.612 119.914 -0.282 0.000 2.488 126 V HA 0.206 4.326 4.120 0.000 0.000 0.293 126 V C -0.620 175.353 176.094 -0.200 0.000 1.027 126 V CA -1.244 60.895 62.300 -0.268 0.000 0.862 126 V CB 1.477 33.048 31.823 -0.420 0.000 1.008 126 V HN 0.254 nan 8.190 nan 0.000 0.428 127 K N 3.466 123.694 120.400 -0.287 0.000 2.473 127 K HA 0.026 4.346 4.320 0.000 0.000 0.277 127 K C 0.521 176.653 176.600 -0.781 0.000 1.052 127 K CA 0.610 56.503 56.287 -0.655 0.000 1.114 127 K CB -0.214 31.957 32.500 -0.548 0.000 0.869 127 K HN 0.755 nan 8.250 nan 0.000 0.481 128 N N 0.916 118.716 118.700 -1.500 0.000 2.900 128 N HA -0.212 4.529 4.740 0.000 0.000 0.240 128 N C 0.060 175.363 175.510 -0.345 0.000 0.953 128 N CA 1.840 54.307 53.050 -0.972 0.000 0.950 128 N CB -0.478 37.663 38.487 -0.578 0.000 1.102 128 N HN 0.672 nan 8.380 nan 0.000 0.593 129 K N -0.288 119.976 120.400 -0.228 0.000 2.344 129 K HA 0.356 4.676 4.320 0.000 0.000 0.200 129 K C 0.306 176.865 176.600 -0.068 0.000 1.132 129 K CA 0.656 56.862 56.287 -0.135 0.000 0.935 129 K CB 1.130 33.518 32.500 -0.186 0.000 1.089 129 K HN 0.200 nan 8.250 nan 0.000 0.496 130 I N 2.116 122.688 120.570 0.003 0.000 2.468 130 I HA 0.205 4.375 4.170 0.000 0.000 0.284 130 I C -0.806 175.380 176.117 0.115 0.000 1.038 130 I CA -0.553 60.728 61.300 -0.030 0.000 1.083 130 I CB 2.300 40.154 38.000 -0.244 0.000 1.223 130 I HN 0.027 nan 8.210 nan 0.000 0.443 131 E N 6.055 126.301 120.200 0.077 0.000 2.179 131 E HA 0.579 4.929 4.350 0.000 0.000 0.275 131 E C -1.527 175.017 176.600 -0.094 0.000 0.945 131 E CA -0.663 55.632 56.400 -0.175 0.000 0.792 131 E CB 2.202 31.706 29.700 -0.327 0.000 1.125 131 E HN 0.333 nan 8.360 nan 0.000 0.397 132 V N 5.398 125.207 119.914 -0.175 0.000 2.398 132 V HA 0.379 4.499 4.120 0.000 0.000 0.286 132 V C -0.639 175.504 176.094 0.082 0.000 1.026 132 V CA -0.628 61.643 62.300 -0.048 0.000 0.868 132 V CB 0.757 32.444 31.823 -0.226 0.000 0.982 132 V HN 0.573 nan 8.190 nan 0.000 0.443 133 F N 5.400 125.370 119.950 0.032 0.000 2.495 133 F HA 0.611 5.138 4.527 0.000 0.000 0.327 133 F C -1.026 174.848 175.800 0.124 0.000 1.103 133 F CA -1.037 57.007 58.000 0.073 0.000 0.949 133 F CB 1.650 40.752 39.000 0.170 0.000 1.142 133 F HN 0.520 nan 8.300 nan 0.000 0.457 134 Y N 8.991 128.831 120.300 -0.767 0.000 2.478 134 Y HA 0.441 4.991 4.550 0.000 0.000 0.329 134 Y C -2.000 173.408 175.900 -0.821 0.000 0.967 134 Y CA -3.117 54.650 58.100 -0.556 0.000 1.255 134 Y CB 1.004 39.279 38.460 -0.308 0.000 1.103 134 Y HN 0.442 nan 8.280 nan 0.000 0.497 135 P HA 0.185 nan 4.420 nan 0.000 0.229 135 P C 0.290 177.137 177.300 -0.755 0.000 1.160 135 P CA 1.508 64.211 63.100 -0.662 0.000 0.777 135 P CB 0.674 32.086 31.700 -0.480 0.000 0.814 136 G N -0.259 107.741 108.800 -1.334 0.000 2.423 136 G HA2 -0.044 3.916 3.960 0.000 0.000 0.684 136 G HA3 -0.044 3.916 3.960 0.000 0.000 0.684 136 G C -3.357 171.256 174.900 -0.478 0.000 1.309 136 G CA -1.035 43.456 45.100 -1.016 0.000 0.950 136 G HN -0.131 nan 8.290 nan 0.000 0.587 137 P HA 0.407 nan 4.420 nan 0.000 0.266 137 P C 0.856 178.115 177.300 -0.069 0.000 1.193 137 P CA 1.405 64.485 63.100 -0.033 0.000 0.770 137 P CB 1.094 32.798 31.700 0.006 0.000 0.836 138 G N 0.749 109.410 108.800 -0.232 0.000 3.454 138 G HA2 -0.034 3.926 3.960 0.000 0.000 0.162 138 G HA3 -0.034 3.926 3.960 0.000 0.000 0.162 138 G C 0.809 175.017 174.900 -1.154 0.000 1.223 138 G CA 0.203 44.780 45.100 -0.873 0.000 1.394 138 G HN 0.495 nan 8.290 nan 0.000 0.709 139 H N 1.294 119.400 119.070 -1.606 0.000 2.353 139 H HA 0.076 4.632 4.556 0.000 0.000 0.298 139 H C 1.244 176.381 175.328 -0.318 0.000 1.103 139 H CA 2.717 58.193 56.048 -0.953 0.000 1.293 139 H CB -0.183 29.247 29.762 -0.552 0.000 1.372 139 H HN 0.617 nan 8.280 nan 0.000 0.501 140 T N -5.325 109.023 114.554 -0.344 0.000 2.841 140 T HA 0.320 4.670 4.350 0.000 0.000 0.296 140 T C -2.280 172.392 174.700 -0.047 0.000 1.166 140 T CA -1.599 60.400 62.100 -0.169 0.000 1.007 140 T CB 2.040 70.882 68.868 -0.043 0.000 1.253 140 T HN -0.177 nan 8.240 nan 0.000 0.511 141 P HA 0.056 nan 4.420 nan 0.000 0.226 141 P C 0.760 178.112 177.300 0.087 0.000 1.153 141 P CA 0.807 63.917 63.100 0.017 0.000 0.777 141 P CB 0.029 31.706 31.700 -0.038 0.000 0.794 142 D N -1.654 118.790 120.400 0.074 0.000 2.407 142 D HA -0.040 4.600 4.640 0.000 0.000 0.208 142 D C 0.048 176.450 176.300 0.170 0.000 1.083 142 D CA -0.239 53.794 54.000 0.055 0.000 0.844 142 D CB -1.304 39.481 40.800 -0.026 0.000 0.967 142 D HN 0.259 nan 8.370 nan 0.000 0.506 143 N N 1.222 120.043 118.700 0.202 0.000 2.357 143 N HA 0.096 4.836 4.740 0.000 0.000 0.257 143 N C 0.315 175.934 175.510 0.182 0.000 1.250 143 N CA -0.205 52.947 53.050 0.171 0.000 0.862 143 N CB 1.192 39.738 38.487 0.099 0.000 1.066 143 N HN 0.072 nan 8.380 nan 0.000 0.468 144 V N -0.846 119.171 119.914 0.171 0.000 3.102 144 V HA 0.784 4.904 4.120 0.000 0.000 0.312 144 V C 0.134 176.305 176.094 0.129 0.000 1.135 144 V CA -1.013 61.395 62.300 0.179 0.000 1.022 144 V CB 1.363 33.352 31.823 0.278 0.000 1.056 144 V HN 0.630 nan 8.190 nan 0.000 0.436 145 V N -0.307 119.691 119.914 0.139 0.000 3.046 145 V HA 0.935 5.055 4.120 0.000 0.000 0.316 145 V C -0.537 175.665 176.094 0.179 0.000 1.104 145 V CA -0.801 61.577 62.300 0.130 0.000 1.006 145 V CB 1.813 33.667 31.823 0.052 0.000 1.058 145 V HN 0.930 nan 8.190 nan 0.000 0.440 146 V N 2.525 122.554 119.914 0.191 0.000 2.487 146 V HA 0.433 4.553 4.120 0.000 0.000 0.298 146 V C -0.773 175.378 176.094 0.095 0.000 1.028 146 V CA -0.334 62.050 62.300 0.140 0.000 0.860 146 V CB 1.666 33.574 31.823 0.142 0.000 0.991 146 V HN 1.040 nan 8.190 nan 0.000 0.427 147 W N 6.840 128.019 121.300 -0.202 0.000 2.529 147 W HA 0.633 5.293 4.660 0.000 0.000 0.321 147 W C -1.772 174.669 176.519 -0.130 0.000 1.047 147 W CA -0.967 56.196 57.345 -0.303 0.000 1.216 147 W CB 1.681 30.831 29.460 -0.517 0.000 1.357 147 W HN 0.437 nan 8.180 nan 0.000 0.489 148 L N 9.028 129.777 121.223 -0.789 0.000 2.297 148 L HA 0.230 4.570 4.340 0.000 0.000 0.277 148 L C -1.589 174.620 176.870 -1.102 0.000 1.040 148 L CA -1.857 52.569 54.840 -0.690 0.000 0.867 148 L CB 1.184 42.982 42.059 -0.436 0.000 1.244 148 L HN 0.213 nan 8.230 nan 0.000 0.433 149 P HA -0.254 nan 4.420 nan 0.000 0.216 149 P C 1.436 178.574 177.300 -0.270 0.000 1.157 149 P CA 1.268 64.120 63.100 -0.414 0.000 0.880 149 P CB 0.381 32.101 31.700 0.033 0.000 0.791 150 E N -0.408 119.658 120.200 -0.222 0.000 2.077 150 E HA -0.212 4.138 4.350 0.000 0.000 0.193 150 E C 1.640 178.144 176.600 -0.159 0.000 0.989 150 E CA 1.076 57.389 56.400 -0.146 0.000 0.800 150 E CB -0.068 29.561 29.700 -0.118 0.000 0.746 150 E HN 0.063 nan 8.360 nan 0.000 0.452 151 R N -0.057 120.302 120.500 -0.235 0.000 2.334 151 R HA 0.077 4.417 4.340 0.000 0.000 0.216 151 R C -0.002 176.153 176.300 -0.240 0.000 0.905 151 R CA 0.056 56.037 56.100 -0.197 0.000 1.064 151 R CB 0.491 30.682 30.300 -0.180 0.000 1.046 151 R HN 0.017 nan 8.270 nan 0.000 0.508 152 K N 0.783 120.928 120.400 -0.425 0.000 3.150 152 K HA -0.158 4.162 4.320 0.000 0.000 0.267 152 K C -0.425 175.941 176.600 -0.389 0.000 1.028 152 K CA 0.744 56.760 56.287 -0.452 0.000 0.753 152 K CB -2.222 30.297 32.500 0.032 0.000 1.288 152 K HN 0.321 nan 8.250 nan 0.000 0.473 153 I N 0.965 121.174 120.570 -0.601 0.000 2.362 153 I HA 0.266 4.436 4.170 0.000 0.000 0.289 153 I C 0.087 176.086 176.117 -0.198 0.000 0.994 153 I CA -1.239 59.902 61.300 -0.266 0.000 1.158 153 I CB 1.354 39.231 38.000 -0.205 0.000 1.315 153 I HN 0.009 nan 8.210 nan 0.000 0.451 154 L N 7.638 128.903 121.223 0.071 0.000 2.305 154 L HA 0.469 4.809 4.340 0.000 0.000 0.284 154 L C -1.067 175.850 176.870 0.079 0.000 1.013 154 L CA -0.215 54.702 54.840 0.129 0.000 0.819 154 L CB 1.173 43.306 42.059 0.123 0.000 1.227 154 L HN 0.398 nan 8.230 nan 0.000 0.417 155 F N 4.839 124.760 119.950 -0.049 0.000 2.368 155 F HA 0.501 5.028 4.527 0.000 0.000 0.362 155 F C 1.161 176.947 175.800 -0.023 0.000 1.137 155 F CA -0.355 57.617 58.000 -0.048 0.000 1.161 155 F CB 1.120 40.087 39.000 -0.055 0.000 1.265 155 F HN 0.624 nan 8.300 nan 0.000 0.530 156 G N 3.704 112.194 108.800 -0.517 0.000 2.484 156 G HA2 0.284 4.244 3.960 0.000 0.000 0.218 156 G HA3 0.284 4.244 3.960 0.000 0.000 0.218 156 G C 1.036 175.601 174.900 -0.558 0.000 1.130 156 G CA 0.497 45.376 45.100 -0.369 0.000 0.784 156 G HN 1.302 nan 8.290 nan 0.000 0.543 157 G N -0.753 107.263 108.800 -1.307 0.000 2.547 157 G HA2 -0.345 3.615 3.960 0.000 0.000 0.271 157 G HA3 -0.345 3.615 3.960 0.000 0.000 0.271 157 G C 0.998 175.582 174.900 -0.527 0.000 1.209 157 G CA 0.365 44.883 45.100 -0.970 0.000 0.959 157 G HN 0.661 nan 8.290 nan 0.000 0.563 158 C N -0.109 118.921 119.300 -0.449 0.000 2.626 158 C HA 0.353 4.813 4.460 0.000 0.000 0.266 158 C C 2.177 176.962 174.990 -0.342 0.000 1.317 158 C CA 1.062 59.775 59.018 -0.508 0.000 1.716 158 C CB -1.697 25.577 27.740 -0.776 0.000 1.819 158 C HN 0.499 nan 8.230 nan 0.000 0.578 159 F N 1.074 120.851 119.950 -0.288 0.000 2.416 159 F HA 0.321 4.848 4.527 0.000 0.000 0.296 159 F C 0.993 176.868 175.800 0.125 0.000 1.099 159 F CA 0.752 58.704 58.000 -0.080 0.000 1.427 159 F CB 0.061 38.994 39.000 -0.112 0.000 1.079 159 F HN -0.057 nan 8.300 nan 0.000 0.536 160 I N 3.616 124.251 120.570 0.107 0.000 2.363 160 I HA 0.127 4.297 4.170 0.000 0.000 0.292 160 I C -0.483 175.577 176.117 -0.094 0.000 1.075 160 I CA 0.072 61.382 61.300 0.016 0.000 1.333 160 I CB 0.299 38.270 38.000 -0.049 0.000 1.415 160 I HN 0.051 nan 8.210 nan 0.000 0.502 161 K N 9.112 129.435 120.400 -0.128 0.000 2.827 161 K HA 0.282 4.602 4.320 0.000 0.000 0.186 161 K C -1.988 174.460 176.600 -0.253 0.000 1.093 161 K CA -1.266 54.917 56.287 -0.173 0.000 0.993 161 K CB 1.801 34.228 32.500 -0.122 0.000 1.199 161 K HN 0.281 nan 8.250 nan 0.000 0.598 162 P HA -0.078 nan 4.420 nan 0.000 0.230 162 P C 0.223 177.378 177.300 -0.241 0.000 1.158 162 P CA 0.889 63.748 63.100 -0.401 0.000 0.769 162 P CB 0.218 31.567 31.700 -0.586 0.000 0.807 163 Y N -0.538 119.751 120.300 -0.019 0.000 2.500 163 Y HA 0.572 5.122 4.550 -0.000 0.000 0.246 163 Y C 1.398 177.303 175.900 0.008 0.000 1.146 163 Y CA -0.588 57.516 58.100 0.006 0.000 1.230 163 Y CB 0.412 38.900 38.460 0.048 0.000 1.214 163 Y HN -0.045 nan 8.280 nan 0.000 0.526 164 G N -0.741 108.101 108.800 0.071 0.000 2.368 164 G HA2 0.146 4.106 3.960 0.000 0.000 0.303 164 G HA3 0.146 4.106 3.960 0.000 0.000 0.303 164 G C -0.184 174.686 174.900 -0.050 0.000 1.590 164 G CA -0.848 44.270 45.100 0.029 0.000 0.938 164 G HN 0.048 nan 8.290 nan 0.000 0.675 165 L N 1.189 122.348 121.223 -0.108 0.000 2.179 165 L HA 0.375 4.715 4.340 0.000 0.000 0.208 165 L C 1.930 178.864 176.870 0.107 0.000 1.096 165 L CA 1.434 56.192 54.840 -0.137 0.000 0.779 165 L CB -0.835 41.055 42.059 -0.282 0.000 0.922 165 L HN 1.709 nan 8.230 nan 0.000 0.443 166 G N 0.282 109.143 108.800 0.100 0.000 2.587 166 G HA2 -0.257 3.703 3.960 0.000 0.000 0.212 166 G HA3 -0.257 3.703 3.960 0.000 0.000 0.212 166 G C -0.361 174.640 174.900 0.168 0.000 1.327 166 G CA -0.374 44.783 45.100 0.094 0.000 0.898 166 G HN 0.233 nan 8.290 nan 0.000 0.551 167 N N 0.281 119.074 118.700 0.155 0.000 2.458 167 N HA 0.186 4.926 4.740 0.000 0.000 0.258 167 N C 1.289 176.935 175.510 0.228 0.000 1.219 167 N CA 0.309 53.461 53.050 0.170 0.000 0.902 167 N CB 0.449 39.010 38.487 0.122 0.000 1.076 167 N HN 0.521 nan 8.380 nan 0.000 0.455 168 L N 2.735 124.068 121.223 0.184 0.000 2.728 168 L HA 0.230 4.571 4.340 0.000 0.000 0.238 168 L C 2.139 179.088 176.870 0.133 0.000 1.143 168 L CA -0.214 54.739 54.840 0.188 0.000 0.937 168 L CB 0.127 42.291 42.059 0.175 0.000 1.225 168 L HN 0.638 nan 8.230 nan 0.000 0.507 169 G N 0.285 109.154 108.800 0.115 0.000 2.469 169 G HA2 -0.241 3.719 3.960 0.000 0.000 0.219 169 G HA3 -0.241 3.719 3.960 0.000 0.000 0.219 169 G C 1.004 175.964 174.900 0.101 0.000 1.150 169 G CA 0.956 46.113 45.100 0.096 0.000 0.763 169 G HN 0.312 nan 8.290 nan 0.000 0.561 170 D N 0.393 120.859 120.400 0.111 0.000 2.369 170 D HA 0.368 5.008 4.640 0.000 0.000 0.211 170 D C 1.293 177.610 176.300 0.027 0.000 1.077 170 D CA 0.206 54.278 54.000 0.119 0.000 0.842 170 D CB 0.583 41.545 40.800 0.269 0.000 0.947 170 D HN 0.333 nan 8.370 nan 0.000 0.509 171 A N 0.964 123.797 122.820 0.021 0.000 2.287 171 A HA 0.298 4.618 4.320 0.000 0.000 0.273 171 A C 0.436 178.050 177.584 0.051 0.000 1.091 171 A CA -0.349 51.690 52.037 0.004 0.000 0.817 171 A CB 0.523 19.606 19.000 0.138 0.000 1.069 171 A HN -0.009 nan 8.150 nan 0.000 0.492 172 N N 1.237 119.964 118.700 0.044 0.000 2.851 172 N HA 0.129 4.870 4.740 0.000 0.000 0.248 172 N C 0.162 175.770 175.510 0.163 0.000 1.221 172 N CA -0.426 52.669 53.050 0.075 0.000 0.847 172 N CB 0.628 39.136 38.487 0.035 0.000 1.150 172 N HN 0.494 nan 8.380 nan 0.000 0.507 173 I N 2.303 122.991 120.570 0.197 0.000 2.567 173 I HA -0.140 4.030 4.170 0.000 0.000 0.257 173 I C 1.570 177.790 176.117 0.172 0.000 1.184 173 I CA 1.576 63.018 61.300 0.237 0.000 1.451 173 I CB 0.168 38.266 38.000 0.164 0.000 1.089 173 I HN 0.473 nan 8.210 nan 0.000 0.441 174 E N -0.051 120.222 120.200 0.123 0.000 2.208 174 E HA -0.056 4.294 4.350 0.000 0.000 0.193 174 E C 2.038 178.699 176.600 0.102 0.000 0.988 174 E CA 0.939 57.394 56.400 0.091 0.000 0.828 174 E CB -0.117 29.621 29.700 0.064 0.000 0.763 174 E HN 0.597 nan 8.360 nan 0.000 0.478 175 A N 0.507 123.402 122.820 0.125 0.000 2.085 175 A HA -0.035 4.285 4.320 0.000 0.000 0.208 175 A C 1.627 179.335 177.584 0.206 0.000 1.191 175 A CA -0.288 51.821 52.037 0.120 0.000 0.799 175 A CB -0.453 18.589 19.000 0.070 0.000 0.877 175 A HN 0.324 nan 8.150 nan 0.000 0.473 176 W N 2.497 123.822 121.300 0.042 0.000 2.302 176 W HA -0.168 4.492 4.660 0.000 0.000 0.320 176 W C -1.092 175.448 176.519 0.035 0.000 1.241 176 W CA 2.637 60.003 57.345 0.035 0.000 1.264 176 W CB -1.443 27.986 29.460 -0.052 0.000 1.154 176 W HN 0.319 nan 8.180 nan 0.000 0.483 177 P HA -0.211 nan 4.420 nan 0.000 0.218 177 P C 1.590 178.978 177.300 0.146 0.000 1.149 177 P CA 2.357 65.533 63.100 0.127 0.000 0.817 177 P CB -0.280 31.448 31.700 0.047 0.000 0.785 178 K N 0.186 120.671 120.400 0.142 0.000 2.057 178 K HA -0.053 4.267 4.320 0.000 0.000 0.206 178 K C 2.200 178.875 176.600 0.124 0.000 1.050 178 K CA 1.484 57.831 56.287 0.099 0.000 0.935 178 K CB -0.209 32.330 32.500 0.066 0.000 0.715 178 K HN -0.031 nan 8.250 nan 0.000 0.439 179 S N 0.687 116.502 115.700 0.191 0.000 2.382 179 S HA -0.111 4.359 4.470 0.000 0.000 0.228 179 S C 2.012 176.831 174.600 0.366 0.000 1.027 179 S CA 1.118 59.440 58.200 0.203 0.000 0.991 179 S CB -0.183 63.169 63.200 0.254 0.000 0.823 179 S HN 0.509 nan 8.310 nan 0.000 0.469 180 A N 1.842 124.980 122.820 0.531 0.000 1.930 180 A HA -0.075 4.245 4.320 0.000 0.000 0.217 180 A C 2.105 179.826 177.584 0.228 0.000 1.175 180 A CA 1.199 53.524 52.037 0.481 0.000 0.627 180 A CB -0.371 18.809 19.000 0.300 0.000 0.815 180 A HN 0.199 nan 8.150 nan 0.000 0.443 181 K N -0.479 120.010 120.400 0.148 0.000 2.032 181 K HA -0.146 4.174 4.320 0.000 0.000 0.209 181 K C 1.942 178.570 176.600 0.047 0.000 1.048 181 K CA 1.619 57.949 56.287 0.072 0.000 0.927 181 K CB -0.685 31.845 32.500 0.050 0.000 0.712 181 K HN 0.427 nan 8.250 nan 0.000 0.441 182 L N 1.318 122.577 121.223 0.059 0.000 2.046 182 L HA -0.159 4.181 4.340 0.000 0.000 0.208 182 L C 2.273 179.146 176.870 0.005 0.000 1.077 182 L CA 1.402 56.264 54.840 0.035 0.000 0.747 182 L CB -0.773 41.321 42.059 0.059 0.000 0.896 182 L HN 0.135 nan 8.230 nan 0.000 0.432 183 L N -0.138 121.127 121.223 0.069 0.000 2.046 183 L HA -0.221 4.119 4.340 0.000 0.000 0.208 183 L C 2.603 179.428 176.870 -0.074 0.000 1.077 183 L CA 2.092 56.940 54.840 0.013 0.000 0.747 183 L CB -0.785 41.350 42.059 0.126 0.000 0.896 183 L HN 0.396 nan 8.230 nan 0.000 0.432 184 K N -0.927 119.470 120.400 -0.004 0.000 2.057 184 K HA -0.163 4.157 4.320 0.000 0.000 0.207 184 K C 2.135 178.672 176.600 -0.106 0.000 1.049 184 K CA 1.588 57.858 56.287 -0.028 0.000 0.931 184 K CB -0.161 32.343 32.500 0.007 0.000 0.714 184 K HN 0.574 nan 8.250 nan 0.000 0.440 185 S N -0.040 115.584 115.700 -0.127 0.000 2.461 185 S HA -0.075 4.395 4.470 0.000 0.000 0.228 185 S C 1.832 176.260 174.600 -0.286 0.000 1.005 185 S CA 0.916 59.021 58.200 -0.158 0.000 0.942 185 S CB 0.051 63.182 63.200 -0.114 0.000 0.776 185 S HN 0.208 nan 8.310 nan 0.000 0.514 186 K N 0.649 120.773 120.400 -0.459 0.000 2.137 186 K HA 0.150 4.470 4.320 0.000 0.000 0.202 186 K C 0.221 176.165 176.600 -1.094 0.000 1.052 186 K CA 0.913 56.686 56.287 -0.857 0.000 0.961 186 K CB -0.246 31.459 32.500 -1.325 0.000 0.741 186 K HN 0.473 nan 8.250 nan 0.000 0.452 187 Y N -0.505 119.480 120.300 -0.524 0.000 2.720 187 Y HA 0.376 4.926 4.550 0.000 0.000 0.268 187 Y C 1.364 177.069 175.900 -0.324 0.000 1.142 187 Y CA -0.510 57.233 58.100 -0.595 0.000 1.193 187 Y CB 0.477 38.550 38.460 -0.645 0.000 1.176 187 Y HN 0.117 nan 8.280 nan 0.000 0.542 188 G N 0.645 109.361 108.800 -0.142 0.000 2.535 188 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 188 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 188 G C 1.716 176.603 174.900 -0.022 0.000 1.122 188 G CA 0.610 45.673 45.100 -0.062 0.000 0.769 188 G HN 0.371 nan 8.290 nan 0.000 0.549 189 K N 0.519 120.899 120.400 -0.033 0.000 2.444 189 K HA 0.446 4.766 4.320 0.000 0.000 0.193 189 K C 0.896 177.601 176.600 0.175 0.000 1.024 189 K CA 0.265 56.582 56.287 0.050 0.000 1.077 189 K CB 0.077 32.604 32.500 0.046 0.000 0.833 189 K HN 0.099 nan 8.250 nan 0.000 0.517 190 A N 2.073 125.011 122.820 0.197 0.000 2.520 190 A HA 0.063 4.384 4.320 0.000 0.000 0.235 190 A C 0.649 178.358 177.584 0.208 0.000 1.065 190 A CA -0.062 52.205 52.037 0.383 0.000 0.764 190 A CB 0.387 19.594 19.000 0.346 0.000 1.002 190 A HN 0.382 nan 8.150 nan 0.000 0.502 191 K N 0.436 120.937 120.400 0.169 0.000 2.276 191 K HA 0.292 4.612 4.320 0.000 0.000 0.198 191 K C -0.364 176.266 176.600 0.050 0.000 1.052 191 K CA 0.697 57.031 56.287 0.078 0.000 0.984 191 K CB 0.075 32.599 32.500 0.040 0.000 0.836 191 K HN 0.660 nan 8.250 nan 0.000 0.490 192 L N 1.155 122.407 121.223 0.048 0.000 2.431 192 L HA 0.405 4.745 4.340 0.000 0.000 0.266 192 L C -1.187 175.706 176.870 0.038 0.000 0.978 192 L CA -1.009 53.844 54.840 0.022 0.000 0.822 192 L CB 2.587 44.638 42.059 -0.014 0.000 1.310 192 L HN -0.297 nan 8.230 nan 0.000 0.409 193 V N 3.537 123.463 119.914 0.020 0.000 2.407 193 V HA 0.339 4.459 4.120 0.000 0.000 0.291 193 V C -0.213 175.864 176.094 -0.029 0.000 1.018 193 V CA -0.616 61.688 62.300 0.008 0.000 0.842 193 V CB 2.169 33.994 31.823 0.004 0.000 0.996 193 V HN 0.426 nan 8.190 nan 0.000 0.426 194 V N 8.156 128.051 119.914 -0.030 0.000 2.334 194 V HA 0.337 4.457 4.120 0.000 0.000 0.267 194 V C -2.226 173.767 176.094 -0.169 0.000 1.040 194 V CA -1.688 60.588 62.300 -0.039 0.000 0.866 194 V CB 1.228 33.110 31.823 0.098 0.000 1.019 194 V HN 0.685 nan 8.190 nan 0.000 0.468 195 P HA 0.300 nan 4.420 nan 0.000 0.276 195 P C 0.751 177.950 177.300 -0.168 0.000 1.252 195 P CA -0.187 62.786 63.100 -0.213 0.000 0.802 195 P CB 0.943 32.563 31.700 -0.133 0.000 1.035 196 S N -0.534 114.967 115.700 -0.333 0.000 2.395 196 S HA -0.067 4.403 4.470 0.000 0.000 0.225 196 S C 0.870 175.192 174.600 -0.464 0.000 1.027 196 S CA 1.110 59.061 58.200 -0.416 0.000 0.965 196 S CB -0.527 62.226 63.200 -0.745 0.000 0.812 196 S HN 0.528 nan 8.310 nan 0.000 0.482 197 H N 0.639 119.678 119.070 -0.051 0.000 2.512 197 H HA 0.454 5.010 4.556 0.000 0.000 0.276 197 H C 0.069 175.435 175.328 0.063 0.000 1.126 197 H CA -0.011 55.999 56.048 -0.063 0.000 1.060 197 H CB 0.036 29.727 29.762 -0.119 0.000 1.646 197 H HN 0.368 nan 8.280 nan 0.000 0.571 198 S N -0.331 115.517 115.700 0.247 0.000 2.615 198 S HA 0.243 4.713 4.470 0.000 0.000 0.269 198 S C -0.412 174.339 174.600 0.252 0.000 1.161 198 S CA -1.212 57.163 58.200 0.291 0.000 0.817 198 S CB 2.453 65.824 63.200 0.285 0.000 1.131 198 S HN 0.340 nan 8.310 nan 0.000 0.467 199 E N 0.569 120.906 120.200 0.227 0.000 2.458 199 E HA 0.254 4.604 4.350 0.000 0.000 0.264 199 E C -0.522 176.092 176.600 0.023 0.000 1.097 199 E CA -0.672 55.787 56.400 0.099 0.000 0.973 199 E CB 0.183 29.959 29.700 0.126 0.000 0.963 199 E HN 0.422 nan 8.360 nan 0.000 0.451 200 V N 1.983 121.870 119.914 -0.044 0.000 2.715 200 V HA 0.410 4.530 4.120 0.000 0.000 0.299 200 V C 0.873 176.964 176.094 -0.005 0.000 1.054 200 V CA 0.856 63.129 62.300 -0.046 0.000 1.077 200 V CB 0.835 32.617 31.823 -0.069 0.000 0.972 200 V HN 0.837 nan 8.190 nan 0.000 0.484 201 G N 3.184 111.981 108.800 -0.006 0.000 3.166 201 G HA2 0.677 4.637 3.960 0.000 0.000 0.267 201 G HA3 0.677 4.637 3.960 0.000 0.000 0.267 201 G C -1.323 173.583 174.900 0.010 0.000 1.256 201 G CA -0.278 44.830 45.100 0.012 0.000 0.859 201 G HN 0.722 nan 8.290 nan 0.000 0.590 202 D N -1.823 118.587 120.400 0.018 0.000 2.627 202 D HA 0.545 5.185 4.640 0.000 0.000 0.259 202 D C 1.524 177.841 176.300 0.027 0.000 1.164 202 D CA 0.159 54.174 54.000 0.025 0.000 1.087 202 D CB 0.751 41.567 40.800 0.027 0.000 1.217 202 D HN 0.613 nan 8.370 nan 0.000 0.630 203 A N -0.316 122.527 122.820 0.038 0.000 2.148 203 A HA -0.188 4.132 4.320 0.000 0.000 0.222 203 A C 1.954 179.550 177.584 0.020 0.000 1.161 203 A CA 2.511 54.569 52.037 0.036 0.000 0.662 203 A CB -1.386 17.636 19.000 0.037 0.000 0.799 203 A HN 0.617 nan 8.150 nan 0.000 0.466 204 S N -0.259 115.451 115.700 0.016 0.000 2.474 204 S HA -0.031 4.439 4.470 0.000 0.000 0.235 204 S C 1.679 176.276 174.600 -0.003 0.000 0.997 204 S CA 1.152 59.358 58.200 0.010 0.000 0.949 204 S CB -0.646 62.564 63.200 0.017 0.000 0.766 204 S HN 0.527 nan 8.310 nan 0.000 0.517 205 L N 0.460 121.675 121.223 -0.014 0.000 2.201 205 L HA 0.017 4.357 4.340 0.000 0.000 0.212 205 L C 2.421 179.270 176.870 -0.036 0.000 1.105 205 L CA 0.788 55.595 54.840 -0.054 0.000 0.775 205 L CB -0.681 41.331 42.059 -0.078 0.000 0.913 205 L HN 0.342 nan 8.230 nan 0.000 0.440 206 L N -0.072 121.153 121.223 0.003 0.000 2.027 206 L HA -0.221 4.119 4.340 0.000 0.000 0.206 206 L C 2.739 179.620 176.870 0.017 0.000 1.074 206 L CA 1.379 56.241 54.840 0.036 0.000 0.745 206 L CB -0.558 41.528 42.059 0.045 0.000 0.898 206 L HN 0.237 nan 8.230 nan 0.000 0.433 207 K N 0.753 121.154 120.400 0.001 0.000 2.026 207 K HA -0.176 4.144 4.320 0.000 0.000 0.208 207 K C 2.190 178.774 176.600 -0.028 0.000 1.048 207 K CA 1.353 57.635 56.287 -0.008 0.000 0.929 207 K CB -0.108 32.389 32.500 -0.005 0.000 0.713 207 K HN 0.211 nan 8.250 nan 0.000 0.439 208 L N 0.477 121.679 121.223 -0.036 0.000 2.046 208 L HA -0.193 4.147 4.340 0.000 0.000 0.208 208 L C 2.490 179.298 176.870 -0.104 0.000 1.077 208 L CA 1.599 56.406 54.840 -0.055 0.000 0.747 208 L CB -0.703 41.324 42.059 -0.053 0.000 0.896 208 L HN 0.282 nan 8.230 nan 0.000 0.432 209 T N 0.299 114.784 114.554 -0.114 0.000 2.652 209 T HA -0.222 4.128 4.350 0.000 0.000 0.267 209 T C 1.830 176.402 174.700 -0.213 0.000 1.039 209 T CA 1.608 63.602 62.100 -0.176 0.000 1.153 209 T CB -0.331 68.483 68.868 -0.091 0.000 0.863 209 T HN 0.143 nan 8.240 nan 0.000 0.428 210 L N 1.493 122.656 121.223 -0.100 0.000 2.013 210 L HA -0.121 4.219 4.340 0.000 0.000 0.212 210 L C 2.257 179.052 176.870 -0.125 0.000 1.073 210 L CA 1.890 56.681 54.840 -0.082 0.000 0.753 210 L CB -0.752 41.300 42.059 -0.012 0.000 0.890 210 L HN 0.295 nan 8.230 nan 0.000 0.432 211 E N -1.176 118.962 120.200 -0.103 0.000 2.110 211 E HA -0.229 4.121 4.350 0.000 0.000 0.193 211 E C 2.146 178.663 176.600 -0.138 0.000 0.988 211 E CA 1.116 57.459 56.400 -0.094 0.000 0.804 211 E CB -0.100 29.563 29.700 -0.061 0.000 0.745 211 E HN 0.592 nan 8.360 nan 0.000 0.458 212 Q N -0.034 119.648 119.800 -0.197 0.000 2.119 212 Q HA -0.098 4.242 4.340 0.000 0.000 0.201 212 Q C 2.228 178.010 176.000 -0.363 0.000 0.972 212 Q CA 1.251 56.902 55.803 -0.254 0.000 0.847 212 Q CB -0.232 28.326 28.738 -0.300 0.000 0.903 212 Q HN 0.249 nan 8.270 nan 0.000 0.433 213 A N 0.503 123.030 122.820 -0.488 0.000 1.877 213 A HA -0.122 4.198 4.320 0.000 0.000 0.216 213 A C 2.463 179.896 177.584 -0.251 0.000 1.186 213 A CA 1.495 53.198 52.037 -0.557 0.000 0.620 213 A CB -0.740 17.902 19.000 -0.597 0.000 0.822 213 A HN 0.192 nan 8.150 nan 0.000 0.443 214 V N 0.424 120.238 119.914 -0.167 0.000 2.255 214 V HA -0.308 3.812 4.120 0.000 0.000 0.247 214 V C 2.578 178.623 176.094 -0.081 0.000 1.051 214 V CA 2.495 64.742 62.300 -0.088 0.000 1.018 214 V CB -0.688 31.096 31.823 -0.064 0.000 0.641 214 V HN 0.710 nan 8.190 nan 0.000 0.445 215 K N 0.108 120.450 120.400 -0.097 0.000 2.063 215 K HA -0.180 4.140 4.320 0.000 0.000 0.208 215 K C 2.153 178.709 176.600 -0.072 0.000 1.048 215 K CA 1.813 58.056 56.287 -0.074 0.000 0.928 215 K CB -0.654 31.800 32.500 -0.077 0.000 0.713 215 K HN 0.501 nan 8.250 nan 0.000 0.442 216 G N 1.553 110.286 108.800 -0.113 0.000 2.418 216 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 216 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 216 G C 1.407 176.282 174.900 -0.041 0.000 1.158 216 G CA 0.829 45.875 45.100 -0.091 0.000 0.771 216 G HN 0.321 nan 8.290 nan 0.000 0.545 217 L N 1.291 122.490 121.223 -0.039 0.000 2.046 217 L HA -0.011 4.329 4.340 0.000 0.000 0.208 217 L C 2.249 179.119 176.870 -0.000 0.000 1.077 217 L CA 1.847 56.687 54.840 -0.001 0.000 0.747 217 L CB -0.620 41.443 42.059 0.007 0.000 0.896 217 L HN 0.092 nan 8.230 nan 0.000 0.432 218 N N -0.149 118.543 118.700 -0.013 0.000 2.188 218 N HA -0.098 4.642 4.740 0.000 0.000 0.184 218 N C 0.662 176.170 175.510 -0.004 0.000 1.018 218 N CA 0.743 53.788 53.050 -0.008 0.000 0.858 218 N CB -0.175 38.303 38.487 -0.014 0.000 0.989 218 N HN 0.593 nan 8.380 nan 0.000 0.426 219 E N 0.000 120.196 120.200 -0.007 0.000 2.725 219 E HA 0.000 4.350 4.350 0.000 0.000 0.291 219 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 219 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 219 E HN 0.000 nan 8.360 nan 0.000 0.440