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 1gbb_1_A DATA FIRST_RESID 15 DATA SEQUENCE NIVGGXXXXX XXXXXXIEYS INXNASLcSG FSVATKGFVT AGHcVNATXA DATA SEQUENCE RIGXXXXXXX XXXXXXGAVV GXTAARVXXF PXXXXGNDRA WVSLTSAQTL DATA SEQUENCE XXXXLTVRGS TXXXEAAVGA AVcRSGRTTX XXXXXXXXXX XGYQcGTITA DATA SEQUENCE KNVTANYXAE GAVRGLTQGN AXXXcAGRGD SGGSWISAXX XXGQAQGVMS DATA SEQUENCE GANVNcGSQR SSLFERLQPI LSQYGLSLVT G 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 15 N HA 0.000 nan 4.740 nan 0.000 0.220 15 N C 0.000 175.494 175.510 -0.026 0.000 1.280 15 N CA 0.000 53.045 53.050 -0.009 0.000 0.885 15 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 16 I N 2.169 122.727 120.570 -0.021 0.000 2.297 16 I HA 0.446 4.615 4.170 -0.001 0.000 0.291 16 I C -0.104 175.977 176.117 -0.060 0.000 1.033 16 I CA -0.631 60.634 61.300 -0.058 0.000 1.253 16 I CB 0.749 38.747 38.000 -0.003 0.000 1.396 16 I HN 0.172 nan 8.210 nan 0.000 0.476 17 V N 4.887 124.739 119.914 -0.104 0.000 2.656 17 V HA 0.585 4.705 4.120 -0.001 0.000 0.307 17 V C 0.689 176.696 176.094 -0.145 0.000 1.051 17 V CA -0.894 61.354 62.300 -0.087 0.000 0.893 17 V CB 2.160 33.942 31.823 -0.069 0.000 0.999 17 V HN 0.883 nan 8.190 nan 0.000 0.426 18 G N 2.226 110.940 108.800 -0.143 0.000 2.353 18 G HA2 0.501 4.460 3.960 -0.001 0.000 0.239 18 G HA3 0.501 4.460 3.960 -0.001 0.000 0.239 18 G C 0.461 175.246 174.900 -0.191 0.000 1.295 18 G CA 0.933 45.883 45.100 -0.250 0.000 0.884 18 G HN 1.728 nan 8.290 nan 0.000 0.537 32 E N 2.138 122.321 120.200 -0.029 0.000 2.366 32 E HA 0.472 4.822 4.350 -0.001 0.000 0.266 32 E C -1.811 174.824 176.600 0.059 0.000 1.051 32 E CA -0.322 56.063 56.400 -0.025 0.000 0.884 32 E CB 1.031 30.703 29.700 -0.046 0.000 1.006 32 E HN 0.555 nan 8.360 nan 0.000 0.417 33 Y N 0.092 120.355 120.300 -0.062 0.000 2.597 33 Y HA 0.540 5.089 4.550 -0.002 0.000 0.340 33 Y C -1.125 174.775 175.900 -0.001 0.000 1.097 33 Y CA -1.152 56.934 58.100 -0.022 0.000 1.037 33 Y CB 0.893 39.359 38.460 0.011 0.000 1.305 33 Y HN 0.395 nan 8.280 nan 0.000 0.463 34 S N 1.487 117.179 115.700 -0.014 0.000 2.621 34 S HA 0.840 5.309 4.470 -0.001 0.000 0.302 34 S C -1.207 173.409 174.600 0.027 0.000 1.093 34 S CA -0.678 57.467 58.200 -0.091 0.000 1.017 34 S CB 1.763 64.944 63.200 -0.031 0.000 1.077 34 S HN 0.571 nan 8.310 nan 0.000 0.517 35 I N 2.443 122.997 120.570 -0.028 0.000 2.418 35 I HA 0.459 4.628 4.170 -0.001 0.000 0.287 35 I C -0.079 176.042 176.117 0.008 0.000 1.008 35 I CA -0.043 61.276 61.300 0.032 0.000 1.104 35 I CB 0.851 38.858 38.000 0.011 0.000 1.264 35 I HN 0.743 nan 8.210 nan 0.000 0.438 39 A N -0.398 122.409 122.820 -0.021 0.000 1.848 39 A HA 0.484 4.803 4.320 -0.001 0.000 0.184 39 A C 0.662 178.219 177.584 -0.045 0.000 1.946 39 A CA 0.425 52.446 52.037 -0.027 0.000 1.093 39 A CB -0.094 18.894 19.000 -0.020 0.000 1.014 39 A HN 0.033 nan 8.150 nan 0.000 0.638 40 S N 0.047 115.713 115.700 -0.058 0.000 2.614 40 S HA 0.620 5.090 4.470 -0.001 0.000 0.265 40 S C -0.456 174.061 174.600 -0.139 0.000 1.303 40 S CA -0.056 58.093 58.200 -0.085 0.000 1.000 40 S CB 0.594 63.744 63.200 -0.083 0.000 0.935 40 S HN 0.356 nan 8.310 nan 0.000 0.551 41 L N 0.905 122.027 121.223 -0.168 0.000 2.346 41 L HA 0.631 4.971 4.340 -0.001 0.000 0.274 41 L C -0.552 176.124 176.870 -0.324 0.000 1.007 41 L CA -0.576 54.115 54.840 -0.249 0.000 0.818 41 L CB 1.678 43.640 42.059 -0.162 0.000 1.284 41 L HN 0.663 nan 8.230 nan 0.000 0.424 42 c N -0.067 118.196 118.600 -0.562 0.000 3.336 42 c HA 0.724 5.294 4.570 -0.001 0.000 0.352 42 c C 0.578 174.462 174.090 -0.343 0.000 1.567 42 c CA -0.203 55.861 56.329 -0.442 0.000 1.328 42 c CB 2.303 44.540 42.510 -0.456 0.000 1.922 42 c HN 0.965 nan 8.230 nan 0.000 0.439 43 S N -0.695 114.976 115.700 -0.048 0.000 4.225 43 S HA 0.749 5.218 4.470 -0.001 0.000 0.215 43 S C 0.721 175.425 174.600 0.174 0.000 1.051 43 S CA 0.432 58.661 58.200 0.049 0.000 1.729 43 S CB 0.567 63.754 63.200 -0.022 0.000 0.892 43 S HN 1.051 nan 8.310 nan 0.000 0.720 44 G N -0.397 108.308 108.800 -0.159 0.000 2.522 44 G HA2 0.526 4.485 3.960 -0.001 0.000 0.177 44 G HA3 0.526 4.485 3.960 -0.001 0.000 0.177 44 G C -1.038 173.402 174.900 -0.766 0.000 1.298 44 G CA -0.056 44.840 45.100 -0.339 0.000 0.670 44 G HN 0.384 nan 8.290 nan 0.000 0.664 45 F N 1.013 121.036 119.950 0.122 0.000 2.628 45 F HA 0.577 5.104 4.527 -0.000 0.000 0.309 45 F C -0.042 175.840 175.800 0.136 0.000 1.108 45 F CA -0.905 57.154 58.000 0.098 0.000 0.971 45 F CB 2.230 41.287 39.000 0.094 0.000 1.279 45 F HN -0.020 nan 8.300 nan 0.000 0.441 46 S N 2.039 117.907 115.700 0.280 0.000 2.533 46 S HA 0.582 5.051 4.470 -0.001 0.000 0.282 46 S C -0.248 174.470 174.600 0.196 0.000 1.304 46 S CA -0.517 57.816 58.200 0.220 0.000 1.063 46 S CB 0.653 63.940 63.200 0.146 0.000 0.881 46 S HN 0.582 nan 8.310 nan 0.000 0.493 47 V N -0.429 119.582 119.914 0.162 0.000 3.181 47 V HA 0.841 4.961 4.120 -0.001 0.000 0.308 47 V C 0.774 176.891 176.094 0.039 0.000 1.214 47 V CA -0.736 61.610 62.300 0.078 0.000 1.053 47 V CB 1.004 32.850 31.823 0.039 0.000 1.069 47 V HN 0.756 nan 8.190 nan 0.000 0.441 48 A N 0.074 122.905 122.820 0.018 0.000 2.298 48 A HA 0.047 4.367 4.320 -0.001 0.000 0.215 48 A C 1.058 178.666 177.584 0.041 0.000 1.193 48 A CA 1.726 53.779 52.037 0.025 0.000 0.697 48 A CB -1.240 17.775 19.000 0.024 0.000 0.774 48 A HN 1.028 nan 8.150 nan 0.000 0.492 49 T N 1.229 115.816 114.554 0.056 0.000 2.817 49 T HA 0.366 4.715 4.350 -0.001 0.000 0.293 49 T C 0.032 174.796 174.700 0.106 0.000 0.964 49 T CA -0.299 61.860 62.100 0.098 0.000 1.085 49 T CB 1.077 70.047 68.868 0.169 0.000 0.921 49 T HN 0.366 nan 8.240 nan 0.000 0.502 50 K N 1.567 122.035 120.400 0.114 0.000 2.144 50 K HA 0.674 4.994 4.320 -0.001 0.000 0.270 50 K C 0.437 177.150 176.600 0.188 0.000 1.005 50 K CA -0.669 55.689 56.287 0.119 0.000 0.932 50 K CB 1.391 33.947 32.500 0.092 0.000 1.021 50 K HN 0.780 nan 8.250 nan 0.000 0.462 51 G N 1.290 110.215 108.800 0.209 0.000 2.606 51 G HA2 0.621 4.581 3.960 -0.001 0.000 0.300 51 G HA3 0.621 4.581 3.960 -0.001 0.000 0.300 51 G C -1.855 173.214 174.900 0.282 0.000 1.360 51 G CA -0.865 44.391 45.100 0.259 0.000 0.783 51 G HN 0.493 nan 8.290 nan 0.000 0.484 52 F N -0.605 119.440 119.950 0.158 0.000 2.601 52 F HA 0.767 5.293 4.527 -0.002 0.000 0.309 52 F C -0.235 175.656 175.800 0.152 0.000 1.089 52 F CA -1.644 56.419 58.000 0.106 0.000 0.940 52 F CB 1.337 40.330 39.000 -0.011 0.000 1.273 52 F HN 0.605 nan 8.300 nan 0.000 0.450 53 V N -0.018 120.154 119.914 0.429 0.000 2.686 53 V HA 0.882 5.001 4.120 -0.001 0.000 0.295 53 V C -0.178 176.159 176.094 0.406 0.000 1.057 53 V CA 0.208 62.727 62.300 0.366 0.000 1.012 53 V CB 0.880 32.922 31.823 0.366 0.000 1.006 53 V HN 1.229 nan 8.190 nan 0.000 0.477 54 T N 1.518 116.258 114.554 0.310 0.000 2.648 54 T HA 0.711 5.060 4.350 -0.001 0.000 0.304 54 T C -0.607 174.211 174.700 0.197 0.000 1.312 54 T CA 0.040 62.312 62.100 0.286 0.000 1.023 54 T CB 1.463 70.568 68.868 0.396 0.000 1.612 54 T HN 1.563 nan 8.240 nan 0.000 0.487 55 A N 0.042 122.927 122.820 0.107 0.000 2.316 55 A HA 0.626 4.946 4.320 -0.001 0.000 0.284 55 A C 1.480 179.034 177.584 -0.050 0.000 1.115 55 A CA 0.290 52.334 52.037 0.011 0.000 0.812 55 A CB 0.265 19.143 19.000 -0.203 0.000 1.064 55 A HN 1.063 nan 8.150 nan 0.000 0.489 56 G N 0.383 109.213 108.800 0.050 0.000 2.422 56 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.218 56 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.218 56 G C 1.181 176.025 174.900 -0.093 0.000 1.140 56 G CA 1.198 46.353 45.100 0.092 0.000 0.775 56 G HN 1.031 nan 8.290 nan 0.000 0.545 57 H N -0.898 117.889 119.070 -0.471 0.000 2.559 57 H HA 0.057 4.612 4.556 -0.001 0.000 0.273 57 H C 1.935 177.036 175.328 -0.379 0.000 1.000 57 H CA 0.861 56.371 56.048 -0.897 0.000 1.195 57 H CB -0.733 28.083 29.762 -1.577 0.000 1.368 57 H HN 0.282 nan 8.280 nan 0.000 0.592 58 c N 1.284 119.631 118.600 -0.422 0.000 2.450 58 c HA 0.098 4.668 4.570 -0.001 0.000 0.279 58 c C 1.340 175.384 174.090 -0.076 0.000 1.335 58 c CA -0.178 56.014 56.329 -0.228 0.000 1.749 58 c CB -0.294 42.129 42.510 -0.146 0.000 1.963 58 c HN 0.254 nan 8.230 nan 0.000 0.501 59 V N 1.868 121.761 119.914 -0.034 0.000 2.509 59 V HA 0.246 4.366 4.120 -0.001 0.000 0.284 59 V C 0.369 176.417 176.094 -0.076 0.000 1.047 59 V CA 0.219 62.471 62.300 -0.080 0.000 0.952 59 V CB 0.744 32.530 31.823 -0.061 0.000 0.988 59 V HN 0.687 nan 8.190 nan 0.000 0.469 60 N N 0.954 119.586 118.700 -0.115 0.000 2.909 60 N HA -0.172 4.567 4.740 -0.001 0.000 0.242 60 N C 0.367 175.831 175.510 -0.077 0.000 0.975 60 N CA 0.598 53.587 53.050 -0.101 0.000 0.921 60 N CB -0.715 37.730 38.487 -0.070 0.000 1.112 60 N HN 0.966 nan 8.380 nan 0.000 0.581 61 A N 0.473 123.252 122.820 -0.067 0.000 2.462 61 A HA 0.443 4.762 4.320 -0.001 0.000 0.243 61 A C 0.962 178.522 177.584 -0.040 0.000 1.076 61 A CA 0.494 52.508 52.037 -0.038 0.000 0.773 61 A CB 0.367 19.356 19.000 -0.019 0.000 1.010 61 A HN 0.210 nan 8.150 nan 0.000 0.493 65 R N 0.890 121.500 120.500 0.184 0.000 2.670 65 R HA 0.788 5.127 4.340 -0.001 0.000 0.289 65 R C -1.201 175.185 176.300 0.143 0.000 0.965 65 R CA -0.618 55.554 56.100 0.120 0.000 0.899 65 R CB 2.186 32.530 30.300 0.073 0.000 1.173 65 R HN 0.631 nan 8.270 nan 0.000 0.456 66 I N 2.181 122.809 120.570 0.096 0.000 2.439 66 I HA 0.376 4.545 4.170 -0.001 0.000 0.285 66 I C 0.487 176.627 176.117 0.038 0.000 1.021 66 I CA -0.225 61.119 61.300 0.074 0.000 1.091 66 I CB 1.923 39.955 38.000 0.053 0.000 1.242 66 I HN 0.882 nan 8.210 nan 0.000 0.439 82 A N 0.646 123.480 122.820 0.023 0.000 2.312 82 A HA 0.751 5.070 4.320 -0.001 0.000 0.326 82 A C 0.062 177.665 177.584 0.032 0.000 1.172 82 A CA -0.406 51.645 52.037 0.022 0.000 0.821 82 A CB 1.566 20.577 19.000 0.019 0.000 1.166 82 A HN 0.625 nan 8.150 nan 0.000 0.493 83 V N 3.180 123.109 119.914 0.025 0.000 2.479 83 V HA 0.141 4.261 4.120 -0.001 0.000 0.281 83 V C 1.366 177.475 176.094 0.026 0.000 1.031 83 V CA 0.827 63.142 62.300 0.025 0.000 1.038 83 V CB 0.827 32.656 31.823 0.011 0.000 0.981 83 V HN 0.993 nan 8.190 nan 0.000 0.478 84 V N 2.016 121.952 119.914 0.038 0.000 3.570 84 V HA 0.792 4.911 4.120 -0.001 0.000 0.257 84 V C 0.714 176.815 176.094 0.011 0.000 1.272 84 V CA 0.884 63.209 62.300 0.041 0.000 1.079 84 V CB 0.093 31.966 31.823 0.083 0.000 0.829 84 V HN 1.072 nan 8.190 nan 0.000 0.454 88 A N 0.927 123.300 122.820 -0.745 0.000 1.806 88 A HA 0.931 5.250 4.320 -0.001 0.000 0.193 88 A C 0.528 177.794 177.584 -0.530 0.000 1.883 88 A CA 1.096 52.664 52.037 -0.781 0.000 1.434 88 A CB 0.130 18.236 19.000 -1.490 0.000 1.505 88 A HN 1.940 nan 8.150 nan 0.000 0.364 89 A N -0.195 122.293 122.820 -0.554 0.000 2.604 89 A HA 0.796 5.115 4.320 -0.001 0.000 0.295 89 A C -1.040 176.458 177.584 -0.144 0.000 1.067 89 A CA -0.220 51.662 52.037 -0.258 0.000 0.683 89 A CB 1.117 19.959 19.000 -0.263 0.000 1.281 89 A HN 1.211 nan 8.150 nan 0.000 0.407 90 R N -0.645 119.897 120.500 0.070 0.000 2.716 90 R HA 0.854 5.193 4.340 -0.001 0.000 0.271 90 R C -1.500 174.948 176.300 0.247 0.000 1.028 90 R CA -0.638 55.563 56.100 0.169 0.000 0.883 90 R CB 0.903 31.267 30.300 0.107 0.000 1.250 90 R HN 0.817 nan 8.270 nan 0.000 0.465 101 N N 0.481 119.209 118.700 0.047 0.000 2.890 101 N HA 0.583 5.322 4.740 -0.001 0.000 0.317 101 N C -1.897 173.768 175.510 0.258 0.000 1.355 101 N CA -0.296 52.824 53.050 0.116 0.000 0.803 101 N CB 2.132 40.687 38.487 0.112 0.000 1.465 101 N HN 0.203 nan 8.380 nan 0.000 0.591 102 D N 0.336 120.922 120.400 0.309 0.000 2.381 102 D HA 0.235 4.875 4.640 -0.001 0.000 0.245 102 D C -1.149 175.339 176.300 0.313 0.000 1.297 102 D CA -0.345 53.922 54.000 0.445 0.000 0.931 102 D CB 0.465 41.586 40.800 0.536 0.000 1.334 102 D HN 0.569 nan 8.370 nan 0.000 0.535 103 R N 0.874 121.551 120.500 0.295 0.000 2.680 103 R HA 0.952 5.291 4.340 -0.001 0.000 0.269 103 R C -1.633 174.840 176.300 0.289 0.000 1.026 103 R CA -1.157 55.115 56.100 0.287 0.000 0.889 103 R CB 1.497 31.982 30.300 0.308 0.000 1.241 103 R HN 0.124 nan 8.270 nan 0.000 0.463 104 A N 1.475 124.452 122.820 0.261 0.000 2.586 104 A HA 0.714 5.034 4.320 -0.001 0.000 0.290 104 A C -2.167 175.508 177.584 0.151 0.000 1.086 104 A CA -0.742 51.384 52.037 0.148 0.000 0.665 104 A CB 1.635 20.660 19.000 0.041 0.000 1.279 104 A HN 0.841 nan 8.150 nan 0.000 0.423 105 W N 0.527 121.668 121.300 -0.265 0.000 3.127 105 W HA 0.685 5.345 4.660 -0.000 0.000 0.330 105 W C -2.348 173.923 176.519 -0.413 0.000 1.187 105 W CA -1.036 56.126 57.345 -0.306 0.000 1.198 105 W CB 0.791 30.087 29.460 -0.273 0.000 1.408 105 W HN 0.566 nan 8.180 nan 0.000 0.529 106 V N 3.452 122.984 119.914 -0.637 0.000 2.417 106 V HA 0.331 4.450 4.120 -0.001 0.000 0.291 106 V C 0.344 176.031 176.094 -0.678 0.000 1.024 106 V CA -0.606 61.177 62.300 -0.863 0.000 0.861 106 V CB 1.443 32.479 31.823 -1.312 0.000 0.985 106 V HN 0.534 nan 8.190 nan 0.000 0.436 107 S N 6.054 121.332 115.700 -0.703 0.000 2.480 107 S HA 0.769 5.238 4.470 -0.001 0.000 0.286 107 S C -0.605 173.871 174.600 -0.207 0.000 1.180 107 S CA -0.713 57.259 58.200 -0.380 0.000 1.075 107 S CB 0.963 63.892 63.200 -0.451 0.000 0.996 107 S HN 0.483 nan 8.310 nan 0.000 0.487 108 L N 2.747 123.934 121.223 -0.060 0.000 2.375 108 L HA 0.508 4.847 4.340 -0.001 0.000 0.268 108 L C 1.176 178.046 176.870 -0.000 0.000 1.058 108 L CA -0.934 53.895 54.840 -0.017 0.000 0.803 108 L CB 1.419 43.511 42.059 0.055 0.000 1.212 108 L HN 0.879 nan 8.230 nan 0.000 0.451 109 T N -2.215 112.340 114.554 0.001 0.000 2.813 109 T HA 0.063 4.412 4.350 -0.001 0.000 0.297 109 T C 1.111 175.824 174.700 0.021 0.000 1.036 109 T CA -0.566 61.538 62.100 0.006 0.000 1.044 109 T CB 0.970 69.840 68.868 0.003 0.000 0.993 109 T HN 0.562 nan 8.240 nan 0.000 0.535 110 S N 0.778 116.490 115.700 0.019 0.000 2.442 110 S HA -0.009 4.461 4.470 -0.001 0.000 0.236 110 S C 2.282 176.896 174.600 0.023 0.000 1.007 110 S CA 0.726 58.940 58.200 0.023 0.000 0.965 110 S CB -0.764 62.446 63.200 0.018 0.000 0.773 110 S HN 0.893 nan 8.310 nan 0.000 0.504 111 A N 0.758 123.590 122.820 0.020 0.000 2.168 111 A HA 0.053 4.372 4.320 -0.001 0.000 0.215 111 A C 1.028 178.626 177.584 0.023 0.000 1.152 111 A CA 0.460 52.508 52.037 0.018 0.000 0.716 111 A CB -0.027 18.981 19.000 0.015 0.000 0.794 111 A HN 0.315 nan 8.150 nan 0.000 0.465 112 Q N 0.439 120.258 119.800 0.031 0.000 2.340 112 Q HA 0.326 4.665 4.340 -0.001 0.000 0.249 112 Q C -0.725 175.297 176.000 0.037 0.000 0.957 112 Q CA 0.410 56.236 55.803 0.038 0.000 0.882 112 Q CB 0.469 29.241 28.738 0.057 0.000 1.235 112 Q HN 0.202 nan 8.270 nan 0.000 0.439 113 T N 2.707 117.280 114.554 0.032 0.000 2.772 113 T HA 0.508 4.857 4.350 -0.001 0.000 0.288 113 T C 0.521 175.242 174.700 0.034 0.000 0.994 113 T CA -0.520 61.596 62.100 0.028 0.000 0.951 113 T CB 0.500 69.379 68.868 0.017 0.000 0.933 113 T HN 0.259 nan 8.240 nan 0.000 0.447 120 T N 1.108 115.678 114.554 0.027 0.000 2.824 120 T HA 0.542 4.892 4.350 -0.001 0.000 0.280 120 T C -0.543 174.192 174.700 0.058 0.000 0.995 120 T CA -0.425 61.698 62.100 0.037 0.000 1.009 120 T CB 1.913 70.794 68.868 0.022 0.000 0.955 120 T HN 0.198 nan 8.240 nan 0.000 0.452 121 V N 4.826 124.784 119.914 0.073 0.000 2.455 121 V HA 0.240 4.359 4.120 -0.001 0.000 0.273 121 V C 1.268 177.377 176.094 0.026 0.000 1.045 121 V CA -0.261 62.081 62.300 0.068 0.000 0.976 121 V CB 0.805 32.690 31.823 0.102 0.000 0.993 121 V HN 0.774 nan 8.190 nan 0.000 0.475 122 R N 2.902 123.408 120.500 0.009 0.000 2.225 122 R HA 0.399 4.738 4.340 -0.001 0.000 0.194 122 R C 0.757 177.046 176.300 -0.019 0.000 0.957 122 R CA 0.815 56.914 56.100 -0.001 0.000 1.042 122 R CB 1.145 31.448 30.300 0.006 0.000 1.004 122 R HN 0.868 nan 8.270 nan 0.000 0.509 123 G N -0.605 108.170 108.800 -0.042 0.000 2.325 123 G HA2 0.059 4.018 3.960 -0.001 0.000 0.295 123 G HA3 0.059 4.018 3.960 -0.001 0.000 0.295 123 G C -1.187 173.657 174.900 -0.093 0.000 1.274 123 G CA -0.019 45.046 45.100 -0.058 0.000 0.857 123 G HN 0.003 nan 8.290 nan 0.000 0.499 124 S N -0.375 115.275 115.700 -0.084 0.000 2.740 124 S HA 0.484 4.954 4.470 -0.001 0.000 0.244 124 S C 0.456 175.030 174.600 -0.043 0.000 1.101 124 S CA 0.334 58.476 58.200 -0.096 0.000 1.123 124 S CB 0.260 63.383 63.200 -0.128 0.000 1.012 124 S HN 0.763 nan 8.310 nan 0.000 0.491 130 A N 2.354 125.223 122.820 0.082 0.000 2.286 130 A HA 0.853 5.172 4.320 -0.001 0.000 0.286 130 A C 0.059 177.689 177.584 0.076 0.000 1.097 130 A CA 0.285 52.369 52.037 0.078 0.000 0.821 130 A CB 1.029 20.090 19.000 0.101 0.000 1.076 130 A HN 0.642 nan 8.150 nan 0.000 0.490 131 A N 0.469 123.324 122.820 0.058 0.000 2.252 131 A HA 0.592 4.911 4.320 -0.001 0.000 0.305 131 A C 0.213 177.828 177.584 0.051 0.000 1.097 131 A CA -0.466 51.598 52.037 0.044 0.000 0.849 131 A CB 0.071 19.090 19.000 0.031 0.000 1.142 131 A HN 1.093 nan 8.150 nan 0.000 0.499 132 V N 0.560 120.494 119.914 0.034 0.000 2.788 132 V HA 0.379 4.498 4.120 -0.001 0.000 0.307 132 V C 1.656 177.774 176.094 0.040 0.000 1.069 132 V CA 1.975 64.295 62.300 0.034 0.000 1.173 132 V CB 0.277 32.108 31.823 0.013 0.000 0.925 132 V HN 1.966 nan 8.190 nan 0.000 0.492 133 G N 3.128 111.958 108.800 0.050 0.000 2.241 133 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.244 133 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.244 133 G C 0.460 175.395 174.900 0.058 0.000 0.998 133 G CA 0.218 45.346 45.100 0.048 0.000 0.621 133 G HN 1.548 nan 8.290 nan 0.000 0.519 134 A N 0.459 123.321 122.820 0.070 0.000 2.386 134 A HA 0.825 5.144 4.320 -0.001 0.000 0.248 134 A C 0.881 178.520 177.584 0.091 0.000 1.082 134 A CA 1.059 53.141 52.037 0.075 0.000 0.789 134 A CB 0.532 19.582 19.000 0.083 0.000 1.025 134 A HN 2.088 nan 8.150 nan 0.000 0.490 135 A N 0.742 123.609 122.820 0.078 0.000 2.354 135 A HA 0.590 4.909 4.320 -0.001 0.000 0.269 135 A C -0.104 177.533 177.584 0.087 0.000 1.109 135 A CA -0.187 51.895 52.037 0.075 0.000 0.800 135 A CB 0.531 19.562 19.000 0.053 0.000 1.045 135 A HN 1.988 nan 8.150 nan 0.000 0.489 136 V N 1.708 121.675 119.914 0.089 0.000 3.178 136 V HA 0.596 4.716 4.120 -0.001 0.000 0.302 136 V C -0.876 175.187 176.094 -0.052 0.000 1.262 136 V CA -0.480 61.871 62.300 0.085 0.000 1.030 136 V CB 1.914 33.876 31.823 0.232 0.000 1.074 136 V HN 1.203 nan 8.190 nan 0.000 0.438 137 c N 3.636 122.123 118.600 -0.189 0.000 2.848 137 c HA 0.959 5.529 4.570 -0.001 0.000 0.317 137 c C -0.419 173.252 174.090 -0.698 0.000 1.260 137 c CA -0.840 55.170 56.329 -0.531 0.000 1.656 137 c CB 1.982 44.041 42.510 -0.751 0.000 2.174 137 c HN 1.084 nan 8.230 nan 0.000 0.479 138 R N 0.279 120.195 120.500 -0.975 0.000 2.740 138 R HA 0.830 5.169 4.340 -0.001 0.000 0.273 138 R C -1.212 174.708 176.300 -0.634 0.000 0.998 138 R CA -0.276 55.230 56.100 -0.991 0.000 0.900 138 R CB 1.602 30.862 30.300 -1.734 0.000 1.223 138 R HN 0.580 nan 8.270 nan 0.000 0.466 139 S N 0.119 115.604 115.700 -0.360 0.000 2.557 139 S HA 0.861 5.330 4.470 -0.001 0.000 0.291 139 S C -0.904 173.617 174.600 -0.132 0.000 1.116 139 S CA -0.158 57.966 58.200 -0.126 0.000 0.992 139 S CB 1.606 64.823 63.200 0.028 0.000 1.028 139 S HN 0.971 nan 8.310 nan 0.000 0.484 140 G N 2.592 111.338 108.800 -0.090 0.000 2.623 140 G HA2 0.437 4.396 3.960 -0.001 0.000 0.290 140 G HA3 0.437 4.396 3.960 -0.001 0.000 0.290 140 G C -0.138 174.729 174.900 -0.054 0.000 1.437 140 G CA -0.807 44.249 45.100 -0.072 0.000 0.798 140 G HN 0.690 nan 8.290 nan 0.000 0.488 141 R N -1.083 119.385 120.500 -0.052 0.000 2.280 141 R HA 0.161 4.500 4.340 -0.001 0.000 0.207 141 R C 1.498 177.773 176.300 -0.041 0.000 1.043 141 R CA 2.044 58.115 56.100 -0.048 0.000 1.006 141 R CB -0.764 29.502 30.300 -0.056 0.000 0.885 141 R HN 0.355 nan 8.270 nan 0.000 0.467 142 T N -0.226 114.305 114.554 -0.039 0.000 2.925 142 T HA 0.047 4.396 4.350 -0.001 0.000 0.245 142 T C 0.803 175.486 174.700 -0.028 0.000 1.025 142 T CA 1.213 63.295 62.100 -0.031 0.000 1.149 142 T CB -0.084 68.768 68.868 -0.026 0.000 0.866 142 T HN 0.579 nan 8.240 nan 0.000 0.437 157 Y N 2.351 122.586 120.300 -0.107 0.000 2.342 157 Y HA 0.695 5.244 4.550 -0.001 0.000 0.338 157 Y C -0.344 175.478 175.900 -0.130 0.000 0.965 157 Y CA -0.496 57.525 58.100 -0.132 0.000 1.159 157 Y CB 1.180 39.578 38.460 -0.103 0.000 1.157 157 Y HN 0.292 nan 8.280 nan 0.000 0.486 158 Q N 5.180 124.715 119.800 -0.443 0.000 2.394 158 Q HA 0.547 4.886 4.340 -0.001 0.000 0.273 158 Q C -1.163 174.556 176.000 -0.467 0.000 1.089 158 Q CA -0.570 55.029 55.803 -0.339 0.000 0.812 158 Q CB 2.370 30.957 28.738 -0.252 0.000 1.353 158 Q HN 0.741 nan 8.270 nan 0.000 0.438 159 c N -0.040 118.389 118.600 -0.285 0.000 2.848 159 c HA 1.037 5.606 4.570 -0.001 0.000 0.317 159 c C 0.725 174.753 174.090 -0.103 0.000 1.260 159 c CA -0.258 55.932 56.329 -0.230 0.000 1.656 159 c CB 1.799 44.220 42.510 -0.148 0.000 2.174 159 c HN 1.040 nan 8.230 nan 0.000 0.479 160 G N 0.485 109.263 108.800 -0.037 0.000 2.450 160 G HA2 0.708 4.667 3.960 -0.001 0.000 0.273 160 G HA3 0.708 4.667 3.960 -0.001 0.000 0.273 160 G C -1.046 173.905 174.900 0.085 0.000 1.221 160 G CA 0.357 45.479 45.100 0.037 0.000 0.900 160 G HN 0.981 nan 8.290 nan 0.000 0.483 161 T N -1.688 112.940 114.554 0.124 0.000 2.906 161 T HA 0.711 5.060 4.350 -0.001 0.000 0.295 161 T C -0.325 174.483 174.700 0.181 0.000 1.075 161 T CA -0.646 61.534 62.100 0.134 0.000 1.005 161 T CB 1.797 70.718 68.868 0.089 0.000 1.136 161 T HN 0.572 nan 8.240 nan 0.000 0.498 162 I N 2.593 123.268 120.570 0.176 0.000 2.471 162 I HA 0.210 4.379 4.170 -0.001 0.000 0.286 162 I C 1.608 177.778 176.117 0.088 0.000 1.079 162 I CA -0.261 61.136 61.300 0.161 0.000 1.398 162 I CB 1.366 39.464 38.000 0.164 0.000 1.403 162 I HN 1.054 nan 8.210 nan 0.000 0.530 163 T N 1.775 116.364 114.554 0.058 0.000 2.969 163 T HA 0.560 4.909 4.350 -0.001 0.000 0.250 163 T C 0.333 175.032 174.700 -0.001 0.000 1.021 163 T CA 0.036 62.155 62.100 0.032 0.000 1.003 163 T CB 0.594 69.485 68.868 0.039 0.000 1.040 163 T HN 0.666 nan 8.240 nan 0.000 0.492 164 A N 0.354 123.154 122.820 -0.033 0.000 2.599 164 A HA 0.696 5.015 4.320 -0.001 0.000 0.294 164 A C -1.604 175.913 177.584 -0.112 0.000 1.055 164 A CA -1.078 50.924 52.037 -0.058 0.000 0.683 164 A CB 1.367 20.334 19.000 -0.056 0.000 1.278 164 A HN 0.193 nan 8.150 nan 0.000 0.412 165 K N 0.637 120.972 120.400 -0.108 0.000 2.350 165 K HA 0.542 4.862 4.320 -0.001 0.000 0.241 165 K C -0.010 176.515 176.600 -0.124 0.000 0.994 165 K CA -0.946 55.253 56.287 -0.146 0.000 0.839 165 K CB 1.516 33.949 32.500 -0.111 0.000 1.244 165 K HN 0.858 nan 8.250 nan 0.000 0.443 166 N N 0.682 119.298 118.700 -0.140 0.000 2.740 166 N HA -0.162 4.577 4.740 -0.001 0.000 0.248 166 N C -1.116 174.330 175.510 -0.106 0.000 1.062 166 N CA -0.022 52.961 53.050 -0.112 0.000 0.704 166 N CB -0.463 37.974 38.487 -0.082 0.000 0.968 166 N HN 0.186 nan 8.380 nan 0.000 0.547 167 V N 1.138 120.975 119.914 -0.129 0.000 2.607 167 V HA 0.263 4.383 4.120 -0.001 0.000 0.289 167 V C 0.932 176.953 176.094 -0.122 0.000 1.053 167 V CA -0.001 62.229 62.300 -0.116 0.000 0.996 167 V CB 1.757 33.506 31.823 -0.123 0.000 0.995 167 V HN 0.167 nan 8.190 nan 0.000 0.476 168 T N 4.067 118.551 114.554 -0.116 0.000 2.799 168 T HA 0.637 4.986 4.350 -0.001 0.000 0.286 168 T C 0.051 174.642 174.700 -0.182 0.000 0.973 168 T CA -0.204 61.811 62.100 -0.141 0.000 1.035 168 T CB 1.343 70.141 68.868 -0.117 0.000 0.932 168 T HN 0.930 nan 8.240 nan 0.000 0.469 169 A N 3.677 126.321 122.820 -0.293 0.000 2.317 169 A HA 0.624 4.943 4.320 -0.001 0.000 0.327 169 A C 0.023 177.306 177.584 -0.501 0.000 1.178 169 A CA -0.902 50.872 52.037 -0.437 0.000 0.817 169 A CB 0.471 19.001 19.000 -0.782 0.000 1.189 169 A HN 0.733 nan 8.150 nan 0.000 0.489 170 N N 2.242 120.759 118.700 -0.305 0.000 2.817 170 N HA 0.299 5.038 4.740 -0.001 0.000 0.234 170 N C -1.200 174.291 175.510 -0.032 0.000 1.066 170 N CA 0.125 53.072 53.050 -0.171 0.000 0.926 170 N CB 0.421 38.863 38.487 -0.074 0.000 1.176 170 N HN 0.563 nan 8.380 nan 0.000 0.506 174 E N 0.294 120.568 120.200 0.123 0.000 2.358 174 E HA 0.422 4.772 4.350 -0.001 0.000 0.195 174 E C 0.964 177.535 176.600 -0.049 0.000 1.010 174 E CA 1.228 57.658 56.400 0.050 0.000 0.856 174 E CB 0.348 30.089 29.700 0.069 0.000 0.795 174 E HN 1.228 nan 8.360 nan 0.000 0.504 175 G N -0.618 108.156 108.800 -0.042 0.000 2.347 175 G HA2 0.338 4.297 3.960 -0.001 0.000 0.321 175 G HA3 0.338 4.297 3.960 -0.001 0.000 0.321 175 G C -1.148 173.678 174.900 -0.123 0.000 1.412 175 G CA -0.711 44.332 45.100 -0.094 0.000 0.990 175 G HN 0.249 nan 8.290 nan 0.000 0.637 176 A N -0.911 121.826 122.820 -0.139 0.000 2.386 176 A HA 0.710 5.029 4.320 -0.001 0.000 0.248 176 A C 0.199 177.662 177.584 -0.202 0.000 1.082 176 A CA -0.023 51.904 52.037 -0.182 0.000 0.789 176 A CB 0.987 19.905 19.000 -0.137 0.000 1.025 176 A HN 1.773 nan 8.150 nan 0.000 0.490 177 V N 3.531 123.297 119.914 -0.248 0.000 2.483 177 V HA 0.398 4.518 4.120 -0.001 0.000 0.297 177 V C 0.167 176.173 176.094 -0.146 0.000 1.027 177 V CA -0.537 61.671 62.300 -0.153 0.000 0.855 177 V CB 1.389 33.164 31.823 -0.080 0.000 0.995 177 V HN 1.012 nan 8.190 nan 0.000 0.424 178 R N 2.405 122.849 120.500 -0.093 0.000 2.674 178 R HA 0.686 5.025 4.340 -0.001 0.000 0.266 178 R C 1.056 177.311 176.300 -0.074 0.000 1.016 178 R CA -0.126 55.921 56.100 -0.089 0.000 1.062 178 R CB 1.384 31.640 30.300 -0.073 0.000 1.142 178 R HN 1.024 nan 8.270 nan 0.000 0.517 179 G N 0.679 109.428 108.800 -0.086 0.000 2.143 179 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.249 179 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.249 179 G C 0.007 174.830 174.900 -0.128 0.000 0.981 179 G CA -0.132 44.915 45.100 -0.089 0.000 0.665 179 G HN 0.318 nan 8.290 nan 0.000 0.528 180 L N 0.881 122.012 121.223 -0.154 0.000 2.395 180 L HA 0.508 4.847 4.340 -0.001 0.000 0.269 180 L C 0.901 177.550 176.870 -0.367 0.000 1.133 180 L CA -0.332 54.366 54.840 -0.236 0.000 0.812 180 L CB 0.993 42.946 42.059 -0.176 0.000 1.125 180 L HN 0.116 nan 8.230 nan 0.000 0.452 181 T N 1.546 115.689 114.554 -0.685 0.000 2.907 181 T HA 0.276 4.625 4.350 -0.001 0.000 0.284 181 T C -0.391 173.855 174.700 -0.756 0.000 1.004 181 T CA -0.475 61.140 62.100 -0.809 0.000 1.063 181 T CB 1.630 69.708 68.868 -1.317 0.000 0.992 181 T HN 0.505 nan 8.240 nan 0.000 0.483 182 Q N 0.893 120.452 119.800 -0.401 0.000 2.312 182 Q HA 0.637 4.976 4.340 -0.001 0.000 0.263 182 Q C -0.584 175.384 176.000 -0.054 0.000 0.995 182 Q CA -0.751 54.935 55.803 -0.195 0.000 0.853 182 Q CB 1.337 30.018 28.738 -0.095 0.000 1.300 182 Q HN 0.878 nan 8.270 nan 0.000 0.448 183 G N 1.642 110.495 108.800 0.088 0.000 2.630 183 G HA2 0.324 4.284 3.960 -0.001 0.000 0.296 183 G HA3 0.324 4.284 3.960 -0.001 0.000 0.296 183 G C -0.554 174.521 174.900 0.291 0.000 1.285 183 G CA -0.836 44.441 45.100 0.295 0.000 0.958 183 G HN 0.799 nan 8.290 nan 0.000 0.479 184 N N -0.904 117.944 118.700 0.248 0.000 2.282 184 N HA 0.402 5.141 4.740 -0.001 0.000 0.240 184 N C 0.582 176.177 175.510 0.143 0.000 1.182 184 N CA 0.113 53.266 53.050 0.171 0.000 0.874 184 N CB 0.759 39.310 38.487 0.107 0.000 1.126 184 N HN 0.616 nan 8.380 nan 0.000 0.516 190 A N 0.413 123.248 122.820 0.024 0.000 2.586 190 A HA 1.045 5.364 4.320 -0.001 0.000 0.290 190 A C -0.402 177.202 177.584 0.033 0.000 1.086 190 A CA 0.160 52.210 52.037 0.022 0.000 0.665 190 A CB 0.984 20.039 19.000 0.090 0.000 1.279 190 A HN 2.924 nan 8.150 nan 0.000 0.423 191 G N -0.467 108.348 108.800 0.024 0.000 2.708 191 G HA2 0.591 4.550 3.960 -0.001 0.000 0.289 191 G HA3 0.591 4.550 3.960 -0.001 0.000 0.289 191 G C -1.123 173.787 174.900 0.016 0.000 1.416 191 G CA -0.972 44.138 45.100 0.017 0.000 0.829 191 G HN 0.759 nan 8.290 nan 0.000 0.480 192 R N -0.353 120.150 120.500 0.005 0.000 2.484 192 R HA 0.385 4.724 4.340 -0.001 0.000 0.293 192 R C 1.274 177.567 176.300 -0.012 0.000 1.023 192 R CA 1.616 57.714 56.100 -0.003 0.000 1.037 192 R CB 0.534 30.826 30.300 -0.014 0.000 0.951 192 R HN 1.357 nan 8.270 nan 0.000 0.418 193 G N 2.520 111.312 108.800 -0.013 0.000 2.278 193 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.210 193 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.210 193 G C 0.483 175.362 174.900 -0.035 0.000 1.000 193 G CA -0.057 45.019 45.100 -0.040 0.000 0.635 193 G HN 0.597 nan 8.290 nan 0.000 0.495 194 D N 1.389 121.786 120.400 -0.004 0.000 2.347 194 D HA 0.187 4.827 4.640 -0.001 0.000 0.215 194 D C 1.371 177.699 176.300 0.047 0.000 0.976 194 D CA 0.780 54.784 54.000 0.006 0.000 0.884 194 D CB 0.076 40.883 40.800 0.012 0.000 0.915 194 D HN 0.380 nan 8.370 nan 0.000 0.526 195 S N -0.688 115.051 115.700 0.065 0.000 2.558 195 S HA 0.323 4.793 4.470 -0.001 0.000 0.288 195 S C 1.577 176.200 174.600 0.037 0.000 1.318 195 S CA 0.630 58.886 58.200 0.092 0.000 1.056 195 S CB 1.131 64.382 63.200 0.085 0.000 0.853 195 S HN 0.446 nan 8.310 nan 0.000 0.505 196 G N 2.040 110.892 108.800 0.086 0.000 2.241 196 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.244 196 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.244 196 G C 0.426 175.394 174.900 0.114 0.000 0.998 196 G CA -0.117 45.056 45.100 0.121 0.000 0.621 196 G HN 1.126 nan 8.290 nan 0.000 0.519 197 G N 0.357 109.204 108.800 0.077 0.000 2.634 197 G HA2 0.531 4.490 3.960 -0.001 0.000 0.255 197 G HA3 0.531 4.490 3.960 -0.001 0.000 0.255 197 G C 0.499 175.383 174.900 -0.026 0.000 1.205 197 G CA 0.760 45.844 45.100 -0.026 0.000 0.884 197 G HN 1.087 nan 8.290 nan 0.000 0.549 198 S N -0.551 115.003 115.700 -0.243 0.000 2.549 198 S HA 0.166 4.635 4.470 -0.001 0.000 0.283 198 S C -1.074 173.493 174.600 -0.055 0.000 1.320 198 S CA 0.108 58.108 58.200 -0.334 0.000 1.058 198 S CB 0.581 63.453 63.200 -0.546 0.000 0.882 198 S HN 0.457 nan 8.310 nan 0.000 0.498 199 W N 2.269 123.530 121.300 -0.064 0.000 2.532 199 W HA 0.769 5.428 4.660 -0.001 0.000 0.321 199 W C 0.138 176.635 176.519 -0.036 0.000 1.037 199 W CA -0.476 56.732 57.345 -0.227 0.000 1.220 199 W CB 0.887 29.907 29.460 -0.735 0.000 1.361 199 W HN 0.611 nan 8.180 nan 0.000 0.468 200 I N 1.008 121.658 120.570 0.133 0.000 3.747 200 I HA 0.257 4.427 4.170 -0.001 0.000 0.292 200 I C 0.985 177.158 176.117 0.093 0.000 1.173 200 I CA -0.383 61.015 61.300 0.164 0.000 1.233 200 I CB 1.005 39.156 38.000 0.253 0.000 1.254 200 I HN 0.275 nan 8.210 nan 0.000 0.419 201 S N 1.022 116.774 115.700 0.087 0.000 2.483 201 S HA 0.440 4.909 4.470 -0.001 0.000 0.221 201 S C 0.822 175.463 174.600 0.069 0.000 1.030 201 S CA 0.235 58.492 58.200 0.094 0.000 0.925 201 S CB -0.098 63.150 63.200 0.080 0.000 0.795 201 S HN 0.694 nan 8.310 nan 0.000 0.511 208 Q N 1.313 121.133 119.800 0.032 0.000 2.322 208 Q HA 0.610 4.950 4.340 -0.001 0.000 0.256 208 Q C 0.295 176.288 176.000 -0.012 0.000 0.960 208 Q CA -0.239 55.563 55.803 -0.001 0.000 0.934 208 Q CB 1.703 30.448 28.738 0.010 0.000 1.200 208 Q HN 0.403 nan 8.270 nan 0.000 0.435 209 A N 3.426 126.173 122.820 -0.121 0.000 2.491 209 A HA 0.077 4.396 4.320 -0.001 0.000 0.261 209 A C 0.831 178.334 177.584 -0.135 0.000 1.101 209 A CA 0.004 51.878 52.037 -0.272 0.000 0.772 209 A CB 0.316 18.774 19.000 -0.902 0.000 1.043 209 A HN 0.593 nan 8.150 nan 0.000 0.501 210 Q N 1.658 121.467 119.800 0.015 0.000 2.390 210 Q HA 0.298 4.637 4.340 -0.001 0.000 0.216 210 Q C 0.949 177.033 176.000 0.140 0.000 0.916 210 Q CA 1.218 57.056 55.803 0.059 0.000 0.911 210 Q CB 0.621 29.334 28.738 -0.041 0.000 1.035 210 Q HN 1.129 nan 8.270 nan 0.000 0.541 211 G N -0.098 108.808 108.800 0.178 0.000 2.323 211 G HA2 0.359 4.319 3.960 -0.001 0.000 0.291 211 G HA3 0.359 4.319 3.960 -0.001 0.000 0.291 211 G C -1.664 173.476 174.900 0.400 0.000 1.278 211 G CA -0.212 45.085 45.100 0.329 0.000 0.860 211 G HN 0.153 nan 8.290 nan 0.000 0.504 212 V N -2.745 117.394 119.914 0.375 0.000 2.680 212 V HA 0.834 4.953 4.120 -0.001 0.000 0.309 212 V C 0.291 176.602 176.094 0.360 0.000 1.052 212 V CA -0.951 61.564 62.300 0.359 0.000 0.908 212 V CB 1.599 33.600 31.823 0.297 0.000 1.001 212 V HN 1.193 nan 8.190 nan 0.000 0.431 213 M N 3.839 123.710 119.600 0.450 0.000 2.284 213 M HA 0.230 4.709 4.480 -0.001 0.000 0.351 213 M C 1.048 177.556 176.300 0.346 0.000 1.443 213 M CA 1.343 56.939 55.300 0.493 0.000 1.031 213 M CB 0.915 33.790 32.600 0.458 0.000 1.893 213 M HN 1.094 nan 8.290 nan 0.000 0.456 214 S N 2.609 118.518 115.700 0.348 0.000 2.655 214 S HA 0.637 5.106 4.470 -0.001 0.000 0.231 214 S C 0.395 175.199 174.600 0.339 0.000 1.044 214 S CA 0.346 58.776 58.200 0.383 0.000 0.910 214 S CB 0.100 63.527 63.200 0.378 0.000 0.833 214 S HN 0.949 nan 8.310 nan 0.000 0.581 215 G N -0.218 108.766 108.800 0.307 0.000 2.608 215 G HA2 0.708 4.667 3.960 -0.001 0.000 0.291 215 G HA3 0.708 4.667 3.960 -0.001 0.000 0.291 215 G C -1.653 173.382 174.900 0.225 0.000 1.425 215 G CA 0.007 45.236 45.100 0.216 0.000 0.787 215 G HN 0.874 nan 8.290 nan 0.000 0.484 216 A N -0.053 122.869 122.820 0.170 0.000 2.612 216 A HA 0.670 4.990 4.320 -0.001 0.000 0.293 216 A C -0.781 176.872 177.584 0.115 0.000 1.075 216 A CA -0.673 51.456 52.037 0.154 0.000 0.680 216 A CB 1.431 20.521 19.000 0.149 0.000 1.279 216 A HN 1.330 nan 8.150 nan 0.000 0.411 217 N N 1.267 120.027 118.700 0.099 0.000 2.895 217 N HA 0.269 5.008 4.740 -0.001 0.000 0.277 217 N C 0.303 175.848 175.510 0.058 0.000 1.185 217 N CA 0.359 53.454 53.050 0.074 0.000 1.106 217 N CB -0.213 38.313 38.487 0.064 0.000 1.422 217 N HN 0.913 nan 8.380 nan 0.000 0.521 218 V N 0.204 120.148 119.914 0.051 0.000 3.546 218 V HA 0.176 4.295 4.120 -0.001 0.000 0.296 218 V C 1.350 177.461 176.094 0.028 0.000 1.082 218 V CA -0.688 61.634 62.300 0.036 0.000 1.086 218 V CB -0.169 31.670 31.823 0.026 0.000 1.174 218 V HN 0.587 nan 8.190 nan 0.000 0.464 219 N N -0.480 118.227 118.700 0.011 0.000 2.294 219 N HA -0.163 4.576 4.740 -0.001 0.000 0.218 219 N C 0.891 176.415 175.510 0.024 0.000 1.183 219 N CA 1.511 54.571 53.050 0.017 0.000 0.830 219 N CB -1.112 37.380 38.487 0.009 0.000 0.841 219 N HN 1.223 nan 8.380 nan 0.000 0.340 220 c N -4.698 113.911 118.600 0.017 0.000 5.766 220 c HA -0.034 4.535 4.570 -0.001 0.000 0.260 220 c C 1.364 175.460 174.090 0.010 0.000 1.803 220 c CA 0.354 56.689 56.329 0.009 0.000 1.580 220 c CB -2.270 40.240 42.510 -0.001 0.000 2.585 220 c HN 1.020 nan 8.230 nan 0.000 0.541 221 G N 0.624 109.431 108.800 0.011 0.000 3.639 221 G HA2 0.439 4.399 3.960 -0.001 0.000 0.279 221 G HA3 0.439 4.399 3.960 -0.001 0.000 0.279 221 G C 0.896 175.804 174.900 0.013 0.000 1.312 221 G CA 1.306 46.412 45.100 0.010 0.000 1.355 221 G HN 1.707 nan 8.290 nan 0.000 0.595 222 S N -0.498 115.222 115.700 0.033 0.000 2.394 222 S HA -0.452 4.017 4.470 -0.001 0.000 0.273 222 S C 1.444 176.063 174.600 0.031 0.000 1.383 222 S CA 2.330 60.549 58.200 0.030 0.000 1.557 222 S CB -0.907 62.307 63.200 0.024 0.000 2.068 222 S HN 0.566 nan 8.310 nan 0.000 0.740 223 Q N 0.547 120.367 119.800 0.032 0.000 2.247 223 Q HA 0.289 4.628 4.340 -0.001 0.000 0.204 223 Q C 0.388 176.412 176.000 0.041 0.000 0.872 223 Q CA -0.193 55.629 55.803 0.032 0.000 0.951 223 Q CB 0.449 29.203 28.738 0.027 0.000 1.099 223 Q HN 0.607 nan 8.270 nan 0.000 0.501 224 R N 0.338 120.869 120.500 0.051 0.000 2.404 224 R HA 0.397 4.736 4.340 -0.001 0.000 0.291 224 R C -0.410 175.937 176.300 0.079 0.000 1.025 224 R CA -0.124 56.017 56.100 0.068 0.000 0.991 224 R CB 1.516 31.863 30.300 0.080 0.000 1.053 224 R HN -0.156 nan 8.270 nan 0.000 0.479 225 S N 1.138 116.891 115.700 0.088 0.000 2.774 225 S HA 0.320 4.790 4.470 -0.001 0.000 0.297 225 S C -1.230 173.449 174.600 0.131 0.000 1.143 225 S CA -0.550 57.703 58.200 0.089 0.000 1.090 225 S CB 0.903 64.139 63.200 0.060 0.000 1.019 225 S HN 0.506 nan 8.310 nan 0.000 0.482 226 S N 5.052 120.863 115.700 0.185 0.000 2.498 226 S HA 0.634 5.104 4.470 -0.001 0.000 0.317 226 S C -0.780 173.941 174.600 0.201 0.000 1.090 226 S CA -0.614 57.757 58.200 0.285 0.000 1.089 226 S CB 0.811 64.291 63.200 0.466 0.000 0.997 226 S HN 0.713 nan 8.310 nan 0.000 0.470 227 L N 4.276 125.591 121.223 0.154 0.000 2.346 227 L HA 0.763 5.102 4.340 -0.001 0.000 0.274 227 L C -0.765 176.108 176.870 0.003 0.000 1.007 227 L CA -0.964 53.864 54.840 -0.020 0.000 0.818 227 L CB 1.174 43.246 42.059 0.022 0.000 1.284 227 L HN 0.692 nan 8.230 nan 0.000 0.424 228 F N -0.763 118.965 119.950 -0.371 0.000 2.588 228 F HA 0.711 5.237 4.527 -0.001 0.000 0.314 228 F C -0.409 175.290 175.800 -0.169 0.000 1.069 228 F CA -1.226 56.559 58.000 -0.357 0.000 0.931 228 F CB 1.418 39.848 39.000 -0.951 0.000 1.260 228 F HN 0.363 nan 8.300 nan 0.000 0.465 229 E N 2.136 122.450 120.200 0.189 0.000 2.229 229 E HA 0.314 4.664 4.350 -0.001 0.000 0.283 229 E C -0.592 176.156 176.600 0.247 0.000 1.030 229 E CA -0.349 56.144 56.400 0.154 0.000 0.836 229 E CB 0.717 30.540 29.700 0.206 0.000 1.068 229 E HN 0.643 nan 8.360 nan 0.000 0.401 230 R N 3.452 124.036 120.500 0.140 0.000 2.623 230 R HA 0.022 4.361 4.340 -0.001 0.000 0.271 230 R C 0.904 177.307 176.300 0.173 0.000 1.043 230 R CA -0.254 55.954 56.100 0.179 0.000 1.083 230 R CB 0.363 30.700 30.300 0.062 0.000 0.974 230 R HN 0.624 nan 8.270 nan 0.000 0.436 231 L N 2.983 124.305 121.223 0.165 0.000 2.095 231 L HA -0.109 4.230 4.340 -0.001 0.000 0.204 231 L C 1.953 178.859 176.870 0.059 0.000 1.080 231 L CA 1.667 56.578 54.840 0.119 0.000 0.759 231 L CB -0.309 41.774 42.059 0.040 0.000 0.914 231 L HN 0.610 nan 8.230 nan 0.000 0.439 232 Q N 0.261 120.080 119.800 0.032 0.000 2.045 232 Q HA -0.180 4.159 4.340 -0.001 0.000 0.206 232 Q C -0.505 175.492 176.000 -0.005 0.000 0.991 232 Q CA 2.517 58.322 55.803 0.002 0.000 0.851 232 Q CB -1.298 27.439 28.738 -0.001 0.000 0.911 232 Q HN 0.485 nan 8.270 nan 0.000 0.418 233 P HA -0.160 nan 4.420 nan 0.000 0.220 233 P C 1.113 178.384 177.300 -0.049 0.000 1.148 233 P CA 1.297 64.380 63.100 -0.029 0.000 0.803 233 P CB -0.122 31.567 31.700 -0.019 0.000 0.782 234 I N -0.709 119.868 120.570 0.012 0.000 2.252 234 I HA -0.186 3.983 4.170 -0.001 0.000 0.245 234 I C 2.673 178.803 176.117 0.021 0.000 1.102 234 I CA 1.097 62.426 61.300 0.049 0.000 1.385 234 I CB -0.703 37.412 38.000 0.191 0.000 1.064 234 I HN -0.142 nan 8.210 nan 0.000 0.414 235 L N 0.624 121.854 121.223 0.012 0.000 2.056 235 L HA -0.173 4.166 4.340 -0.001 0.000 0.207 235 L C 2.836 179.671 176.870 -0.058 0.000 1.078 235 L CA 1.767 56.595 54.840 -0.019 0.000 0.749 235 L CB -0.653 41.388 42.059 -0.029 0.000 0.901 235 L HN 0.366 nan 8.230 nan 0.000 0.433 236 S N -1.095 114.562 115.700 -0.071 0.000 2.395 236 S HA -0.222 4.247 4.470 -0.001 0.000 0.225 236 S C 1.911 176.436 174.600 -0.125 0.000 1.027 236 S CA 0.734 58.886 58.200 -0.081 0.000 0.965 236 S CB -0.295 62.866 63.200 -0.065 0.000 0.812 236 S HN 0.427 nan 8.310 nan 0.000 0.482 237 Q N -0.048 119.624 119.800 -0.214 0.000 2.084 237 Q HA -0.125 4.214 4.340 -0.001 0.000 0.202 237 Q C 0.862 176.615 176.000 -0.412 0.000 0.978 237 Q CA 1.534 57.114 55.803 -0.372 0.000 0.844 237 Q CB -0.163 28.215 28.738 -0.600 0.000 0.898 237 Q HN 0.756 nan 8.270 nan 0.000 0.426 238 Y N -1.180 119.082 120.300 -0.063 0.000 2.458 238 Y HA 0.342 4.892 4.550 -0.000 0.000 0.256 238 Y C 1.043 176.818 175.900 -0.208 0.000 1.159 238 Y CA 0.137 58.158 58.100 -0.132 0.000 1.261 238 Y CB 0.774 39.065 38.460 -0.282 0.000 1.119 238 Y HN 0.220 nan 8.280 nan 0.000 0.524 239 G N 1.262 110.033 108.800 -0.049 0.000 2.272 239 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.280 239 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.280 239 G C -0.306 174.515 174.900 -0.132 0.000 1.067 239 G CA 0.013 45.068 45.100 -0.074 0.000 0.902 239 G HN 0.287 nan 8.290 nan 0.000 0.500 240 L N 0.023 121.155 121.223 -0.152 0.000 2.334 240 L HA 0.702 5.041 4.340 -0.001 0.000 0.275 240 L C 0.490 177.294 176.870 -0.110 0.000 1.036 240 L CA -0.777 53.945 54.840 -0.197 0.000 0.807 240 L CB 1.990 43.909 42.059 -0.235 0.000 1.231 240 L HN 0.151 nan 8.230 nan 0.000 0.438 241 S N 2.211 117.856 115.700 -0.091 0.000 2.482 241 S HA 0.479 4.949 4.470 -0.001 0.000 0.303 241 S C -0.581 173.997 174.600 -0.036 0.000 1.091 241 S CA -0.560 57.607 58.200 -0.055 0.000 1.057 241 S CB 1.823 64.997 63.200 -0.043 0.000 1.031 241 S HN 0.329 nan 8.310 nan 0.000 0.485 242 L N 4.049 125.252 121.223 -0.033 0.000 2.416 242 L HA 0.328 4.667 4.340 -0.001 0.000 0.272 242 L C -0.512 176.359 176.870 0.001 0.000 1.161 242 L CA 0.174 55.002 54.840 -0.020 0.000 0.845 242 L CB 0.585 42.599 42.059 -0.074 0.000 1.119 242 L HN 0.450 nan 8.230 nan 0.000 0.464 243 V N 4.718 124.654 119.914 0.036 0.000 2.470 243 V HA 0.362 4.482 4.120 -0.001 0.000 0.276 243 V C 0.530 176.645 176.094 0.035 0.000 1.040 243 V CA 0.075 62.399 62.300 0.039 0.000 1.008 243 V CB 0.553 32.414 31.823 0.063 0.000 0.990 243 V HN 0.993 nan 8.190 nan 0.000 0.477 244 T N 2.192 116.757 114.554 0.019 0.000 2.916 244 T HA 0.917 5.267 4.350 -0.001 0.000 0.292 244 T C -0.082 174.628 174.700 0.017 0.000 1.064 244 T CA -0.268 61.842 62.100 0.016 0.000 1.011 244 T CB 2.263 71.130 68.868 -0.002 0.000 1.152 244 T HN 0.911 nan 8.240 nan 0.000 0.510 245 G N 0.000 108.810 108.800 0.017 0.000 5.446 245 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 245 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 245 G CA 0.000 45.109 45.100 0.014 0.000 0.502 245 G HN 0.000 nan 8.290 nan 0.000 0.925