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 1epf_1_A DATA FIRST_RESID 1 DATA SEQUENCE LQVDIVPSQG EISVGESKFF LcQVAGDAKD KDISWFSPNG EKLSPNQQRI DATA SEQUENCE SVVWNDDDSS TLTIYNANID DAGIYKcVVT AEDGTQSEAT VNVKIFQKLM DATA SEQUENCE FKNAPTPQEF KEGEDAVIVc DVVSSLPPTI IWKHKGRDVI LKKDVRFIVL DATA SEQUENCE SNNYLQIRGI KKTDEGTYRc EGRILARGEI NFKDIQVIV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.863 176.870 -0.012 0.000 1.165 1 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 1 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 2 Q N 1.452 121.244 119.800 -0.013 0.000 2.331 2 Q HA 0.824 5.164 4.340 -0.000 0.000 0.272 2 Q C -2.196 173.791 176.000 -0.021 0.000 1.062 2 Q CA -0.686 55.108 55.803 -0.015 0.000 0.806 2 Q CB 2.446 31.178 28.738 -0.010 0.000 1.312 2 Q HN 0.546 nan 8.270 nan 0.000 0.431 3 V N 2.862 122.760 119.914 -0.027 0.000 2.588 3 V HA 0.518 4.638 4.120 -0.000 0.000 0.304 3 V C -1.151 174.927 176.094 -0.028 0.000 1.042 3 V CA -0.649 61.628 62.300 -0.039 0.000 0.877 3 V CB 1.952 33.737 31.823 -0.064 0.000 0.996 3 V HN 0.866 nan 8.190 nan 0.000 0.425 4 D N 2.998 123.387 120.400 -0.019 0.000 2.819 4 D HA 0.647 5.287 4.640 -0.000 0.000 0.232 4 D C -1.176 175.146 176.300 0.037 0.000 1.160 4 D CA -0.274 53.731 54.000 0.008 0.000 0.858 4 D CB 1.865 42.674 40.800 0.015 0.000 1.610 4 D HN 0.444 nan 8.370 nan 0.000 0.481 5 I N 2.841 123.454 120.570 0.071 0.000 2.465 5 I HA 0.481 4.651 4.170 -0.000 0.000 0.291 5 I C -0.801 175.410 176.117 0.157 0.000 1.014 5 I CA -1.030 60.365 61.300 0.159 0.000 1.093 5 I CB 2.018 40.145 38.000 0.213 0.000 1.267 5 I HN 0.106 nan 8.210 nan 0.000 0.431 6 V N 7.448 127.464 119.914 0.171 0.000 2.577 6 V HA 0.377 4.497 4.120 -0.000 0.000 0.303 6 V C -2.200 173.902 176.094 0.014 0.000 1.042 6 V CA -1.645 60.710 62.300 0.090 0.000 0.872 6 V CB 2.127 33.986 31.823 0.059 0.000 0.998 6 V HN 0.577 nan 8.190 nan 0.000 0.423 7 P HA 0.071 nan 4.420 nan 0.000 0.269 7 P C 0.892 178.265 177.300 0.122 0.000 1.209 7 P CA 0.089 63.168 63.100 -0.036 0.000 0.776 7 P CB 0.930 32.536 31.700 -0.156 0.000 0.876 8 S N 1.258 117.006 115.700 0.080 0.000 2.423 8 S HA -0.137 4.333 4.470 -0.000 0.000 0.231 8 S C 0.804 175.468 174.600 0.107 0.000 1.014 8 S CA 0.502 58.756 58.200 0.090 0.000 0.965 8 S CB -0.550 62.679 63.200 0.048 0.000 0.785 8 S HN 0.749 nan 8.310 nan 0.000 0.495 9 Q N -1.217 118.653 119.800 0.117 0.000 2.472 9 Q HA 0.693 5.033 4.340 -0.000 0.000 0.281 9 Q C -0.970 175.127 176.000 0.163 0.000 0.997 9 Q CA -1.112 54.761 55.803 0.117 0.000 0.828 9 Q CB 1.336 30.110 28.738 0.059 0.000 1.443 9 Q HN 0.211 nan 8.270 nan 0.000 0.390 10 G N 0.509 109.431 108.800 0.204 0.000 2.696 10 G HA2 0.505 4.465 3.960 -0.000 0.000 0.295 10 G HA3 0.505 4.465 3.960 -0.000 0.000 0.295 10 G C -1.983 172.996 174.900 0.133 0.000 1.398 10 G CA -0.575 44.647 45.100 0.204 0.000 0.920 10 G HN 0.620 nan 8.290 nan 0.000 0.492 11 E N 0.857 121.095 120.200 0.062 0.000 2.191 11 E HA 0.527 4.877 4.350 -0.000 0.000 0.263 11 E C -0.301 176.334 176.600 0.058 0.000 0.881 11 E CA -0.830 55.602 56.400 0.054 0.000 0.757 11 E CB 1.463 31.153 29.700 -0.017 0.000 1.147 11 E HN 0.597 nan 8.360 nan 0.000 0.414 12 I N 1.061 121.691 120.570 0.100 0.000 2.404 12 I HA 0.527 4.697 4.170 -0.000 0.000 0.293 12 I C -0.317 175.881 176.117 0.135 0.000 0.992 12 I CA -0.808 60.543 61.300 0.085 0.000 1.149 12 I CB 1.988 40.031 38.000 0.072 0.000 1.315 12 I HN 0.232 nan 8.210 nan 0.000 0.446 13 S N 4.508 120.291 115.700 0.139 0.000 2.564 13 S HA 0.254 4.724 4.470 -0.000 0.000 0.278 13 S C 0.273 174.923 174.600 0.082 0.000 1.333 13 S CA -0.613 57.690 58.200 0.172 0.000 1.048 13 S CB 1.414 64.717 63.200 0.172 0.000 0.900 13 S HN 0.488 nan 8.310 nan 0.000 0.505 14 V N 3.034 122.970 119.914 0.036 0.000 2.644 14 V HA 0.271 4.391 4.120 -0.000 0.000 0.305 14 V C 1.552 177.660 176.094 0.023 0.000 1.053 14 V CA 1.512 63.821 62.300 0.015 0.000 1.186 14 V CB -0.173 31.634 31.823 -0.028 0.000 0.895 14 V HN 1.274 nan 8.190 nan 0.000 0.490 15 G N 3.459 112.280 108.800 0.034 0.000 2.179 15 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.260 15 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.260 15 G C 0.091 175.022 174.900 0.051 0.000 0.977 15 G CA 0.417 45.541 45.100 0.039 0.000 0.641 15 G HN 0.669 nan 8.290 nan 0.000 0.533 16 E N -0.363 119.868 120.200 0.052 0.000 2.405 16 E HA 0.753 5.103 4.350 -0.000 0.000 0.249 16 E C -0.317 176.309 176.600 0.044 0.000 1.028 16 E CA -0.392 56.040 56.400 0.052 0.000 0.897 16 E CB 1.457 31.183 29.700 0.043 0.000 1.262 16 E HN 0.195 nan 8.360 nan 0.000 0.442 17 S N 0.090 115.801 115.700 0.019 0.000 2.599 17 S HA 0.591 5.061 4.470 -0.000 0.000 0.294 17 S C -0.975 173.548 174.600 -0.129 0.000 1.094 17 S CA -0.835 57.330 58.200 -0.058 0.000 0.931 17 S CB 1.846 65.012 63.200 -0.057 0.000 1.093 17 S HN 0.320 nan 8.310 nan 0.000 0.488 18 K N 1.073 121.342 120.400 -0.218 0.000 2.542 18 K HA 0.540 4.860 4.320 -0.000 0.000 0.259 18 K C -1.820 174.499 176.600 -0.468 0.000 0.932 18 K CA -0.680 55.388 56.287 -0.364 0.000 0.820 18 K CB 1.296 33.570 32.500 -0.376 0.000 1.345 18 K HN 0.619 nan 8.250 nan 0.000 0.432 19 F N 0.744 120.295 119.950 -0.665 0.000 2.538 19 F HA 0.753 5.280 4.527 -0.000 0.000 0.325 19 F C -1.351 173.933 175.800 -0.860 0.000 1.066 19 F CA -0.987 56.661 58.000 -0.586 0.000 0.946 19 F CB 0.871 39.656 39.000 -0.359 0.000 1.199 19 F HN 0.194 nan 8.300 nan 0.000 0.473 20 F N 3.591 123.500 119.950 -0.069 0.000 2.539 20 F HA 0.478 5.005 4.527 -0.000 0.000 0.328 20 F C -0.879 175.041 175.800 0.200 0.000 1.148 20 F CA -0.876 57.104 58.000 -0.035 0.000 0.940 20 F CB 1.877 40.810 39.000 -0.112 0.000 1.194 20 F HN 0.552 nan 8.300 nan 0.000 0.438 21 L N 4.523 125.982 121.223 0.394 0.000 2.265 21 L HA 0.536 4.876 4.340 -0.000 0.000 0.288 21 L C -0.635 176.465 176.870 0.383 0.000 1.058 21 L CA -0.297 54.767 54.840 0.373 0.000 0.809 21 L CB 0.797 43.014 42.059 0.263 0.000 1.179 21 L HN 0.832 nan 8.230 nan 0.000 0.429 22 c N 5.674 124.527 118.600 0.422 0.000 2.255 22 c HA 0.686 5.256 4.570 -0.000 0.000 0.326 22 c C -0.144 173.991 174.090 0.075 0.000 1.258 22 c CA -0.381 56.059 56.329 0.184 0.000 1.676 22 c CB 0.192 42.671 42.510 -0.052 0.000 2.314 22 c HN 0.911 nan 8.230 nan 0.000 0.509 23 Q N 4.069 123.890 119.800 0.034 0.000 2.340 23 Q HA 0.721 5.061 4.340 -0.000 0.000 0.268 23 Q C -1.326 174.664 176.000 -0.016 0.000 1.031 23 Q CA -0.363 55.443 55.803 0.005 0.000 0.804 23 Q CB 1.889 30.638 28.738 0.018 0.000 1.286 23 Q HN 0.671 nan 8.270 nan 0.000 0.448 24 V N 2.881 122.780 119.914 -0.026 0.000 2.483 24 V HA 0.572 4.692 4.120 -0.000 0.000 0.295 24 V C 0.386 176.470 176.094 -0.017 0.000 1.035 24 V CA -0.510 61.776 62.300 -0.024 0.000 0.896 24 V CB 1.537 33.345 31.823 -0.025 0.000 0.986 24 V HN 0.978 nan 8.190 nan 0.000 0.447 25 A N 3.944 126.756 122.820 -0.012 0.000 2.510 25 A HA 0.284 4.604 4.320 -0.000 0.000 0.232 25 A C 1.372 178.952 177.584 -0.007 0.000 1.715 25 A CA 0.531 52.563 52.037 -0.008 0.000 1.612 25 A CB -1.379 17.617 19.000 -0.006 0.000 0.795 25 A HN 1.280 nan 8.150 nan 0.000 0.637 26 G N 0.367 109.160 108.800 -0.010 0.000 2.852 26 G HA2 0.261 4.221 3.960 -0.000 0.000 0.228 26 G HA3 0.261 4.221 3.960 -0.000 0.000 0.228 26 G C -0.195 174.704 174.900 -0.001 0.000 1.227 26 G CA 0.649 45.745 45.100 -0.007 0.000 0.854 26 G HN 0.791 nan 8.290 nan 0.000 0.573 27 D N -1.614 118.790 120.400 0.005 0.000 2.809 27 D HA 0.445 5.085 4.640 -0.000 0.000 0.336 27 D C -0.188 176.121 176.300 0.015 0.000 1.367 27 D CA -0.159 53.846 54.000 0.008 0.000 0.815 27 D CB 0.318 41.122 40.800 0.007 0.000 1.381 27 D HN 0.707 nan 8.370 nan 0.000 0.471 28 A N 0.358 123.187 122.820 0.016 0.000 2.897 28 A HA 0.433 4.753 4.320 -0.000 0.000 0.287 28 A C -0.424 177.172 177.584 0.021 0.000 1.748 28 A CA 0.225 52.274 52.037 0.020 0.000 1.397 28 A CB -0.900 18.111 19.000 0.017 0.000 1.049 28 A HN 0.324 nan 8.150 nan 0.000 0.592 29 K N 1.879 122.295 120.400 0.026 0.000 2.557 29 K HA 0.245 4.565 4.320 -0.000 0.000 0.257 29 K C -1.682 174.940 176.600 0.036 0.000 0.933 29 K CA -0.783 55.520 56.287 0.026 0.000 0.820 29 K CB 1.711 34.223 32.500 0.020 0.000 1.330 29 K HN 0.521 nan 8.250 nan 0.000 0.432 30 D N 2.700 123.123 120.400 0.037 0.000 2.304 30 D HA 0.286 4.926 4.640 -0.000 0.000 0.247 30 D C -0.781 175.547 176.300 0.047 0.000 1.089 30 D CA 0.260 54.289 54.000 0.048 0.000 0.910 30 D CB 0.986 41.811 40.800 0.041 0.000 1.199 30 D HN 0.543 nan 8.370 nan 0.000 0.426 31 K N 0.967 121.404 120.400 0.062 0.000 2.675 31 K HA 0.301 4.621 4.320 -0.000 0.000 0.280 31 K C -2.044 174.603 176.600 0.079 0.000 0.993 31 K CA -0.975 55.346 56.287 0.056 0.000 0.863 31 K CB 0.832 33.357 32.500 0.041 0.000 1.438 31 K HN 0.251 nan 8.250 nan 0.000 0.389 32 D N 1.758 122.200 120.400 0.070 0.000 2.256 32 D HA 0.494 5.134 4.640 -0.000 0.000 0.246 32 D C -0.927 175.417 176.300 0.074 0.000 1.042 32 D CA -0.602 53.450 54.000 0.088 0.000 0.841 32 D CB 1.168 42.013 40.800 0.075 0.000 1.223 32 D HN 0.516 nan 8.370 nan 0.000 0.470 33 I N 2.850 123.475 120.570 0.093 0.000 2.362 33 I HA 0.354 4.524 4.170 -0.000 0.000 0.289 33 I C -0.416 175.728 176.117 0.045 0.000 0.994 33 I CA -0.572 60.751 61.300 0.039 0.000 1.158 33 I CB 1.747 39.762 38.000 0.026 0.000 1.315 33 I HN 0.288 nan 8.210 nan 0.000 0.451 34 S N 4.156 119.845 115.700 -0.018 0.000 2.548 34 S HA 0.549 5.019 4.470 -0.000 0.000 0.286 34 S C -1.479 173.041 174.600 -0.134 0.000 1.098 34 S CA -0.629 57.540 58.200 -0.052 0.000 0.930 34 S CB 1.668 64.805 63.200 -0.105 0.000 1.070 34 S HN 0.412 nan 8.310 nan 0.000 0.480 35 W N 1.618 122.822 121.300 -0.160 0.000 2.606 35 W HA 0.700 5.360 4.660 -0.000 0.000 0.332 35 W C -1.093 175.261 176.519 -0.275 0.000 1.052 35 W CA -0.441 56.871 57.345 -0.054 0.000 1.223 35 W CB 0.970 30.447 29.460 0.029 0.000 1.383 35 W HN 0.464 nan 8.180 nan 0.000 0.524 36 F N 1.683 121.837 119.950 0.339 0.000 2.551 36 F HA 0.424 4.951 4.527 -0.000 0.000 0.316 36 F C 0.642 176.537 175.800 0.159 0.000 1.089 36 F CA -1.021 57.091 58.000 0.187 0.000 0.915 36 F CB 1.627 40.674 39.000 0.078 0.000 1.186 36 F HN 0.231 nan 8.300 nan 0.000 0.456 37 S N 1.708 117.521 115.700 0.188 0.000 2.655 37 S HA 0.381 4.851 4.470 -0.000 0.000 0.265 37 S C -2.142 172.298 174.600 -0.267 0.000 1.240 37 S CA -1.097 57.001 58.200 -0.171 0.000 0.986 37 S CB 1.286 64.425 63.200 -0.100 0.000 0.985 37 S HN 0.376 nan 8.310 nan 0.000 0.562 38 P HA -0.152 nan 4.420 nan 0.000 0.216 38 P C 0.972 178.186 177.300 -0.142 0.000 1.150 38 P CA 1.421 64.332 63.100 -0.314 0.000 0.843 38 P CB -0.250 31.247 31.700 -0.338 0.000 0.787 39 N N -1.303 117.333 118.700 -0.107 0.000 2.461 39 N HA 0.034 4.774 4.740 -0.000 0.000 0.188 39 N C 1.191 176.696 175.510 -0.008 0.000 1.134 39 N CA 1.000 54.023 53.050 -0.045 0.000 0.878 39 N CB -0.984 37.487 38.487 -0.028 0.000 0.972 39 N HN 0.206 nan 8.380 nan 0.000 0.456 40 G N -0.538 108.270 108.800 0.013 0.000 2.175 40 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.244 40 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.244 40 G C -0.422 174.604 174.900 0.210 0.000 0.982 40 G CA 0.001 45.141 45.100 0.066 0.000 0.641 40 G HN 0.493 nan 8.290 nan 0.000 0.527 41 E N 0.558 120.862 120.200 0.173 0.000 2.373 41 E HA 0.305 4.654 4.350 -0.000 0.000 0.267 41 E C 0.408 177.139 176.600 0.219 0.000 1.032 41 E CA -0.196 56.311 56.400 0.178 0.000 0.889 41 E CB 0.783 30.536 29.700 0.088 0.000 0.984 41 E HN 0.304 nan 8.360 nan 0.000 0.425 42 K N 3.953 124.419 120.400 0.110 0.000 2.316 42 K HA 0.140 4.460 4.320 -0.000 0.000 0.289 42 K C -0.721 175.785 176.600 -0.157 0.000 1.070 42 K CA -0.252 55.866 56.287 -0.281 0.000 0.928 42 K CB 0.262 32.639 32.500 -0.206 0.000 1.039 42 K HN 0.408 nan 8.250 nan 0.000 0.480 43 L N 4.700 125.828 121.223 -0.159 0.000 2.278 43 L HA 0.163 4.503 4.340 -0.000 0.000 0.287 43 L C 0.299 177.162 176.870 -0.011 0.000 1.072 43 L CA -0.469 54.363 54.840 -0.013 0.000 0.819 43 L CB 1.153 43.261 42.059 0.082 0.000 1.176 43 L HN 0.741 nan 8.230 nan 0.000 0.435 44 S N 3.320 119.023 115.700 0.005 0.000 2.654 44 S HA 0.583 5.053 4.470 -0.000 0.000 0.283 44 S C -2.531 172.096 174.600 0.045 0.000 1.180 44 S CA -1.708 56.504 58.200 0.020 0.000 1.021 44 S CB 1.197 64.403 63.200 0.010 0.000 1.018 44 S HN 0.302 nan 8.310 nan 0.000 0.532 45 P HA 0.309 nan 4.420 nan 0.000 0.262 45 P C -0.662 176.668 177.300 0.050 0.000 1.182 45 P CA 0.411 63.555 63.100 0.074 0.000 0.761 45 P CB 0.190 31.940 31.700 0.084 0.000 0.795 46 N N 1.568 120.299 118.700 0.051 0.000 3.020 46 N HA 0.325 5.065 4.740 -0.000 0.000 0.248 46 N C -0.827 174.711 175.510 0.046 0.000 1.480 46 N CA -0.518 52.556 53.050 0.040 0.000 0.874 46 N CB 1.143 39.653 38.487 0.039 0.000 1.433 46 N HN 0.083 nan 8.380 nan 0.000 0.530 47 Q N -0.171 119.649 119.800 0.033 0.000 2.084 47 Q HA 0.368 4.708 4.340 -0.000 0.000 0.230 47 Q C -0.626 175.378 176.000 0.006 0.000 0.806 47 Q CA -0.298 55.522 55.803 0.027 0.000 1.083 47 Q CB 0.838 29.580 28.738 0.008 0.000 1.208 47 Q HN 0.375 nan 8.270 nan 0.000 0.462 48 Q N -0.240 119.577 119.800 0.027 0.000 2.270 48 Q HA 0.279 4.619 4.340 -0.000 0.000 0.167 48 Q C 1.016 177.055 176.000 0.065 0.000 1.023 48 Q CA -0.327 55.488 55.803 0.020 0.000 1.070 48 Q CB 0.224 28.978 28.738 0.027 0.000 1.504 48 Q HN 0.122 nan 8.270 nan 0.000 0.536 49 R N -0.270 120.272 120.500 0.071 0.000 2.091 49 R HA -0.052 4.288 4.340 -0.000 0.000 0.238 49 R C 0.262 176.684 176.300 0.204 0.000 1.136 49 R CA 1.074 57.260 56.100 0.144 0.000 0.959 49 R CB 0.167 30.526 30.300 0.098 0.000 0.856 49 R HN 0.332 nan 8.270 nan 0.000 0.437 50 I N 1.747 122.391 120.570 0.124 0.000 2.377 50 I HA 0.091 4.261 4.170 -0.000 0.000 0.282 50 I C -0.159 175.997 176.117 0.065 0.000 1.091 50 I CA -0.110 61.240 61.300 0.084 0.000 1.207 50 I CB 0.524 38.574 38.000 0.084 0.000 1.429 50 I HN 0.036 nan 8.210 nan 0.000 0.491 51 S N 5.430 121.180 115.700 0.082 0.000 2.565 51 S HA 0.614 5.084 4.470 -0.000 0.000 0.274 51 S C -0.374 174.209 174.600 -0.029 0.000 1.309 51 S CA -0.274 57.967 58.200 0.069 0.000 1.043 51 S CB 1.080 64.391 63.200 0.185 0.000 0.939 51 S HN 0.277 nan 8.310 nan 0.000 0.504 52 V N 5.302 125.216 119.914 0.001 0.000 2.525 52 V HA 0.521 4.641 4.120 -0.000 0.000 0.299 52 V C -0.835 175.303 176.094 0.072 0.000 1.034 52 V CA -0.660 61.634 62.300 -0.010 0.000 0.863 52 V CB 1.795 33.642 31.823 0.040 0.000 0.999 52 V HN 0.781 nan 8.190 nan 0.000 0.423 53 V N 3.879 123.846 119.914 0.088 0.000 2.483 53 V HA 0.378 4.498 4.120 -0.000 0.000 0.297 53 V C -0.774 175.439 176.094 0.198 0.000 1.027 53 V CA -0.761 61.620 62.300 0.135 0.000 0.855 53 V CB 1.949 33.819 31.823 0.077 0.000 0.995 53 V HN 0.951 nan 8.190 nan 0.000 0.424 54 W N 5.712 127.050 121.300 0.063 0.000 2.356 54 W HA 0.285 4.945 4.660 0.000 0.000 0.311 54 W C 0.860 177.408 176.519 0.049 0.000 1.328 54 W CA 0.053 57.439 57.345 0.068 0.000 1.251 54 W CB 0.719 30.210 29.460 0.051 0.000 1.280 54 W HN 0.644 nan 8.180 nan 0.000 0.524 55 N N 3.108 121.541 118.700 -0.445 0.000 2.428 55 N HA 0.024 4.763 4.740 -0.000 0.000 0.181 55 N C -0.464 174.528 175.510 -0.863 0.000 1.028 55 N CA 1.056 53.852 53.050 -0.424 0.000 0.877 55 N CB -0.009 38.322 38.487 -0.260 0.000 1.064 55 N HN 0.633 nan 8.380 nan 0.000 0.434 56 D N -1.627 117.969 120.400 -1.340 0.000 2.851 56 D HA 0.173 4.813 4.640 -0.000 0.000 0.339 56 D C -0.260 175.451 176.300 -0.981 0.000 1.347 56 D CA -0.531 52.747 54.000 -1.203 0.000 0.888 56 D CB 0.313 40.851 40.800 -0.436 0.000 1.431 56 D HN -0.347 nan 8.370 nan 0.000 0.509 57 D N -0.694 119.551 120.400 -0.258 0.000 2.263 57 D HA -0.064 4.575 4.640 -0.000 0.000 0.208 57 D C 0.241 176.510 176.300 -0.052 0.000 0.971 57 D CA 1.066 55.083 54.000 0.029 0.000 0.867 57 D CB -0.017 40.850 40.800 0.112 0.000 0.929 57 D HN 0.356 nan 8.370 nan 0.000 0.492 58 D N -0.536 119.785 120.400 -0.132 0.000 2.398 58 D HA 0.054 4.694 4.640 -0.000 0.000 0.210 58 D C 0.271 176.504 176.300 -0.111 0.000 1.094 58 D CA 0.223 54.170 54.000 -0.089 0.000 0.839 58 D CB 0.673 41.437 40.800 -0.060 0.000 0.963 58 D HN 0.104 nan 8.370 nan 0.000 0.506 59 S N -1.209 114.370 115.700 -0.201 0.000 2.547 59 S HA 0.686 5.156 4.470 -0.000 0.000 0.270 59 S C -0.841 173.664 174.600 -0.157 0.000 1.150 59 S CA -0.672 57.448 58.200 -0.133 0.000 0.850 59 S CB 2.467 65.616 63.200 -0.086 0.000 1.118 59 S HN -0.179 nan 8.310 nan 0.000 0.461 60 S N 0.827 116.557 115.700 0.050 0.000 2.549 60 S HA 0.801 5.271 4.470 -0.000 0.000 0.280 60 S C -1.091 173.749 174.600 0.399 0.000 1.109 60 S CA -0.689 57.628 58.200 0.195 0.000 0.905 60 S CB 2.070 65.466 63.200 0.327 0.000 1.081 60 S HN 0.840 nan 8.310 nan 0.000 0.477 61 T N 2.582 117.283 114.554 0.244 0.000 2.807 61 T HA 0.524 4.874 4.350 -0.000 0.000 0.279 61 T C -0.910 173.706 174.700 -0.139 0.000 0.993 61 T CA -0.426 61.760 62.100 0.143 0.000 0.970 61 T CB 1.033 69.933 68.868 0.054 0.000 0.950 61 T HN 0.409 nan 8.240 nan 0.000 0.441 62 L N 3.693 124.631 121.223 -0.474 0.000 2.282 62 L HA 0.670 5.010 4.340 -0.000 0.000 0.288 62 L C -0.430 176.259 176.870 -0.302 0.000 1.033 62 L CA 0.274 54.671 54.840 -0.739 0.000 0.807 62 L CB 1.155 42.231 42.059 -1.638 0.000 1.209 62 L HN 0.583 nan 8.230 nan 0.000 0.423 63 T N 6.523 120.934 114.554 -0.239 0.000 2.812 63 T HA 0.561 4.911 4.350 -0.000 0.000 0.282 63 T C -0.224 174.301 174.700 -0.291 0.000 0.990 63 T CA -0.133 61.807 62.100 -0.266 0.000 0.960 63 T CB 0.953 69.593 68.868 -0.380 0.000 0.948 63 T HN 0.445 nan 8.240 nan 0.000 0.438 64 I N 3.881 124.285 120.570 -0.277 0.000 2.330 64 I HA 0.354 4.523 4.170 -0.000 0.000 0.286 64 I C -0.808 175.193 176.117 -0.192 0.000 1.025 64 I CA -0.779 60.425 61.300 -0.159 0.000 1.197 64 I CB 0.574 38.518 38.000 -0.094 0.000 1.358 64 I HN 0.571 nan 8.210 nan 0.000 0.467 65 Y N 3.983 124.288 120.300 0.009 0.000 2.376 65 Y HA 0.188 4.738 4.550 -0.000 0.000 0.325 65 Y C 1.209 177.119 175.900 0.018 0.000 1.199 65 Y CA -0.640 57.467 58.100 0.012 0.000 1.206 65 Y CB 0.652 39.116 38.460 0.006 0.000 1.229 65 Y HN 0.600 nan 8.280 nan 0.000 0.480 66 N N 0.814 119.630 118.700 0.192 0.000 2.686 66 N HA -0.237 4.503 4.740 -0.000 0.000 0.261 66 N C -0.766 174.796 175.510 0.086 0.000 1.001 66 N CA -0.132 52.986 53.050 0.113 0.000 0.764 66 N CB -0.401 38.145 38.487 0.097 0.000 0.898 66 N HN 0.801 nan 8.380 nan 0.000 0.544 67 A N 1.664 124.528 122.820 0.073 0.000 2.540 67 A HA 0.199 4.519 4.320 -0.000 0.000 0.239 67 A C 0.459 178.077 177.584 0.056 0.000 1.061 67 A CA 0.686 52.762 52.037 0.064 0.000 0.758 67 A CB 0.200 19.235 19.000 0.059 0.000 0.991 67 A HN 0.808 nan 8.150 nan 0.000 0.502 68 N N -0.079 118.657 118.700 0.059 0.000 2.321 68 N HA 0.428 5.168 4.740 -0.000 0.000 0.290 68 N C 0.499 176.040 175.510 0.051 0.000 1.212 68 N CA -0.358 52.719 53.050 0.046 0.000 0.767 68 N CB 0.823 39.335 38.487 0.041 0.000 1.494 68 N HN 0.633 nan 8.380 nan 0.000 0.479 69 I N -3.207 117.385 120.570 0.036 0.000 2.381 69 I HA -0.196 3.974 4.170 -0.000 0.000 0.255 69 I C 0.136 176.279 176.117 0.045 0.000 1.140 69 I CA 1.579 62.902 61.300 0.037 0.000 1.404 69 I CB -0.264 37.748 38.000 0.020 0.000 1.075 69 I HN 0.374 nan 8.210 nan 0.000 0.433 70 D N 1.249 121.676 120.400 0.044 0.000 2.363 70 D HA -0.076 4.564 4.640 -0.000 0.000 0.226 70 D C 1.125 177.463 176.300 0.063 0.000 1.020 70 D CA 0.670 54.696 54.000 0.043 0.000 0.892 70 D CB -0.172 40.649 40.800 0.035 0.000 0.900 70 D HN 0.560 nan 8.370 nan 0.000 0.531 71 D N 0.483 120.940 120.400 0.096 0.000 2.350 71 D HA 0.076 4.716 4.640 -0.000 0.000 0.213 71 D C 0.857 177.287 176.300 0.217 0.000 1.031 71 D CA 0.058 54.160 54.000 0.170 0.000 0.861 71 D CB 0.354 41.253 40.800 0.165 0.000 0.926 71 D HN 0.037 nan 8.370 nan 0.000 0.520 72 A N 0.507 123.406 122.820 0.131 0.000 2.445 72 A HA 0.539 4.859 4.320 -0.000 0.000 0.242 72 A C 0.985 178.619 177.584 0.083 0.000 1.075 72 A CA 0.770 52.881 52.037 0.123 0.000 0.777 72 A CB 0.377 19.424 19.000 0.078 0.000 1.013 72 A HN 0.272 nan 8.150 nan 0.000 0.493 73 G N -0.318 108.538 108.800 0.093 0.000 2.361 73 G HA2 0.264 4.223 3.960 -0.000 0.000 0.331 73 G HA3 0.264 4.223 3.960 -0.000 0.000 0.331 73 G C -0.873 174.052 174.900 0.041 0.000 1.324 73 G CA -0.631 44.474 45.100 0.009 0.000 0.984 73 G HN 0.923 nan 8.290 nan 0.000 0.586 74 I N 1.305 121.860 120.570 -0.025 0.000 2.322 74 I HA 0.328 4.498 4.170 -0.000 0.000 0.292 74 I C -0.302 175.810 176.117 -0.009 0.000 1.060 74 I CA -0.438 60.877 61.300 0.025 0.000 1.309 74 I CB 0.372 38.374 38.000 0.004 0.000 1.415 74 I HN 0.348 nan 8.210 nan 0.000 0.492 75 Y N 5.968 126.278 120.300 0.016 0.000 2.335 75 Y HA 0.432 4.981 4.550 -0.000 0.000 0.323 75 Y C 0.348 176.349 175.900 0.168 0.000 1.224 75 Y CA -0.460 57.712 58.100 0.120 0.000 1.241 75 Y CB 1.117 39.643 38.460 0.110 0.000 1.235 75 Y HN 0.427 nan 8.280 nan 0.000 0.492 76 K N 1.819 122.437 120.400 0.363 0.000 2.378 76 K HA 0.588 4.908 4.320 -0.000 0.000 0.252 76 K C -1.798 174.832 176.600 0.049 0.000 0.931 76 K CA -0.637 55.752 56.287 0.171 0.000 0.794 76 K CB 1.509 34.064 32.500 0.092 0.000 1.181 76 K HN 0.799 nan 8.250 nan 0.000 0.425 77 c N 5.086 123.506 118.600 -0.300 0.000 2.281 77 c HA 0.616 5.186 4.570 -0.000 0.000 0.323 77 c C -0.783 173.157 174.090 -0.249 0.000 1.270 77 c CA -0.338 55.615 56.329 -0.627 0.000 1.559 77 c CB -0.051 41.779 42.510 -1.133 0.000 2.239 77 c HN 0.533 nan 8.230 nan 0.000 0.488 78 V N 6.834 126.701 119.914 -0.078 0.000 2.513 78 V HA 0.517 4.637 4.120 -0.000 0.000 0.299 78 V C -0.245 175.843 176.094 -0.010 0.000 1.035 78 V CA -0.442 61.859 62.300 0.002 0.000 0.889 78 V CB 1.843 33.745 31.823 0.131 0.000 0.988 78 V HN 0.672 nan 8.190 nan 0.000 0.440 79 V N 3.584 123.485 119.914 -0.021 0.000 2.326 79 V HA 0.351 4.471 4.120 -0.000 0.000 0.281 79 V C 0.237 176.338 176.094 0.012 0.000 1.015 79 V CA -0.336 61.959 62.300 -0.009 0.000 0.823 79 V CB 1.452 33.259 31.823 -0.026 0.000 1.009 79 V HN 0.945 nan 8.190 nan 0.000 0.436 80 T N 4.558 119.131 114.554 0.032 0.000 2.771 80 T HA 0.649 4.999 4.350 -0.000 0.000 0.291 80 T C 0.234 174.952 174.700 0.030 0.000 0.954 80 T CA -0.170 61.950 62.100 0.033 0.000 1.045 80 T CB 1.390 70.287 68.868 0.048 0.000 0.917 80 T HN 0.840 nan 8.240 nan 0.000 0.484 81 A N 2.949 125.782 122.820 0.022 0.000 2.287 81 A HA 0.662 4.981 4.320 -0.000 0.000 0.317 81 A C 0.948 178.544 177.584 0.021 0.000 1.220 81 A CA -0.583 51.467 52.037 0.022 0.000 0.835 81 A CB 0.257 19.266 19.000 0.015 0.000 1.180 81 A HN 0.983 nan 8.150 nan 0.000 0.500 82 E N 0.983 121.197 120.200 0.024 0.000 4.793 82 E HA -0.408 3.942 4.350 -0.000 0.000 0.187 82 E C 1.159 177.770 176.600 0.017 0.000 1.388 82 E CA 3.053 59.466 56.400 0.021 0.000 2.191 82 E CB -0.732 28.978 29.700 0.018 0.000 1.933 82 E HN 0.910 nan 8.360 nan 0.000 0.287 83 D N -1.566 118.843 120.400 0.014 0.000 2.144 83 D HA 0.080 4.720 4.640 -0.000 0.000 0.207 83 D C 1.408 177.716 176.300 0.014 0.000 0.970 83 D CA 2.249 56.256 54.000 0.012 0.000 0.853 83 D CB 0.005 40.810 40.800 0.009 0.000 1.007 83 D HN 0.647 nan 8.370 nan 0.000 0.469 84 G N -0.913 107.896 108.800 0.014 0.000 3.136 84 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.221 84 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.221 84 G C 0.004 174.911 174.900 0.012 0.000 0.961 84 G CA 0.128 45.237 45.100 0.017 0.000 0.983 84 G HN 0.539 nan 8.290 nan 0.000 0.648 85 T N 0.572 115.132 114.554 0.009 0.000 2.922 85 T HA 0.673 5.023 4.350 -0.000 0.000 0.285 85 T C 0.099 174.801 174.700 0.003 0.000 1.005 85 T CA 0.400 62.502 62.100 0.003 0.000 1.061 85 T CB 1.163 70.032 68.868 0.001 0.000 1.007 85 T HN 0.669 nan 8.240 nan 0.000 0.502 86 Q N 1.216 121.014 119.800 -0.004 0.000 2.495 86 Q HA 0.733 5.073 4.340 -0.000 0.000 0.287 86 Q C -1.342 174.648 176.000 -0.017 0.000 1.078 86 Q CA -1.123 54.676 55.803 -0.006 0.000 0.793 86 Q CB 1.889 30.625 28.738 -0.004 0.000 1.459 86 Q HN 0.512 nan 8.270 nan 0.000 0.422 87 S N -0.285 115.402 115.700 -0.020 0.000 2.570 87 S HA 0.542 5.012 4.470 -0.000 0.000 0.286 87 S C -1.570 173.005 174.600 -0.042 0.000 1.099 87 S CA -0.415 57.767 58.200 -0.029 0.000 0.913 87 S CB 1.639 64.824 63.200 -0.025 0.000 1.085 87 S HN 0.754 nan 8.310 nan 0.000 0.480 88 E N 1.704 121.874 120.200 -0.050 0.000 2.445 88 E HA 0.838 5.187 4.350 -0.000 0.000 0.273 88 E C -1.307 175.254 176.600 -0.065 0.000 0.961 88 E CA -1.349 55.011 56.400 -0.067 0.000 0.807 88 E CB 1.764 31.422 29.700 -0.070 0.000 1.362 88 E HN 0.731 nan 8.360 nan 0.000 0.453 89 A N 0.550 123.321 122.820 -0.082 0.000 2.574 89 A HA 0.699 5.019 4.320 -0.000 0.000 0.297 89 A C -0.853 176.699 177.584 -0.054 0.000 1.062 89 A CA -0.268 51.732 52.037 -0.061 0.000 0.686 89 A CB 1.873 20.832 19.000 -0.068 0.000 1.285 89 A HN 0.776 nan 8.150 nan 0.000 0.403 90 T N -1.845 112.704 114.554 -0.009 0.000 2.906 90 T HA 0.740 5.090 4.350 -0.000 0.000 0.295 90 T C -1.230 173.505 174.700 0.057 0.000 1.061 90 T CA -0.749 61.368 62.100 0.028 0.000 1.000 90 T CB 1.472 70.352 68.868 0.020 0.000 1.103 90 T HN 1.892 nan 8.240 nan 0.000 0.486 91 V N 2.039 122.005 119.914 0.088 0.000 2.525 91 V HA 0.606 4.726 4.120 -0.000 0.000 0.299 91 V C -1.049 175.063 176.094 0.030 0.000 1.034 91 V CA -0.869 61.459 62.300 0.048 0.000 0.863 91 V CB 1.641 33.463 31.823 -0.001 0.000 0.999 91 V HN 1.070 nan 8.190 nan 0.000 0.423 92 N N 5.374 124.093 118.700 0.031 0.000 2.401 92 N HA 0.338 5.078 4.740 -0.000 0.000 0.255 92 N C -0.869 174.660 175.510 0.031 0.000 1.110 92 N CA 0.019 53.095 53.050 0.042 0.000 0.949 92 N CB 1.313 39.822 38.487 0.038 0.000 1.110 92 N HN 0.467 nan 8.380 nan 0.000 0.490 93 V N 4.762 124.710 119.914 0.055 0.000 2.350 93 V HA 0.287 4.407 4.120 -0.000 0.000 0.276 93 V C 0.260 176.410 176.094 0.094 0.000 1.028 93 V CA -0.632 61.695 62.300 0.044 0.000 0.860 93 V CB 0.684 32.500 31.823 -0.012 0.000 0.990 93 V HN 0.554 nan 8.190 nan 0.000 0.453 94 K N 5.244 125.698 120.400 0.090 0.000 2.159 94 K HA 0.599 4.919 4.320 -0.000 0.000 0.266 94 K C -0.976 175.696 176.600 0.120 0.000 0.975 94 K CA -0.770 55.575 56.287 0.097 0.000 0.865 94 K CB 1.908 34.459 32.500 0.086 0.000 1.087 94 K HN 0.402 nan 8.250 nan 0.000 0.446 95 I N 3.554 124.197 120.570 0.122 0.000 2.321 95 I HA 0.227 4.397 4.170 -0.000 0.000 0.291 95 I C -0.475 175.743 176.117 0.168 0.000 0.998 95 I CA -0.591 60.784 61.300 0.124 0.000 1.227 95 I CB 0.224 38.274 38.000 0.084 0.000 1.368 95 I HN 0.511 nan 8.210 nan 0.000 0.466 96 F N 6.619 126.579 119.950 0.016 0.000 2.411 96 F HA 0.459 4.986 4.527 -0.000 0.000 0.352 96 F C 0.168 175.969 175.800 0.001 0.000 1.123 96 F CA -0.736 57.268 58.000 0.007 0.000 1.044 96 F CB 1.229 40.232 39.000 0.004 0.000 1.135 96 F HN 0.445 nan 8.300 nan 0.000 0.461 97 Q N 6.802 126.176 119.800 -0.710 0.000 2.398 97 Q HA 0.254 4.594 4.340 -0.000 0.000 0.251 97 Q C -0.855 174.513 176.000 -1.052 0.000 0.999 97 Q CA -0.606 54.807 55.803 -0.650 0.000 0.874 97 Q CB 0.701 29.244 28.738 -0.325 0.000 1.215 97 Q HN 0.693 nan 8.270 nan 0.000 0.470 98 K N 2.245 122.080 120.400 -0.941 0.000 2.219 98 K HA 0.186 4.506 4.320 -0.000 0.000 0.258 98 K C -0.280 176.129 176.600 -0.318 0.000 1.008 98 K CA -0.886 55.037 56.287 -0.607 0.000 0.928 98 K CB 0.419 32.831 32.500 -0.147 0.000 0.983 98 K HN 0.501 nan 8.250 nan 0.000 0.484 99 L N 3.000 124.114 121.223 -0.182 0.000 2.698 99 L HA 0.037 4.377 4.340 -0.000 0.000 0.272 99 L C -0.835 175.906 176.870 -0.216 0.000 1.154 99 L CA 1.428 56.156 54.840 -0.186 0.000 0.964 99 L CB -0.686 41.310 42.059 -0.103 0.000 1.272 99 L HN 0.695 nan 8.230 nan 0.000 0.483 100 M N 4.037 123.448 119.600 -0.316 0.000 2.716 100 M HA 0.440 4.920 4.480 -0.000 0.000 0.278 100 M C -1.338 174.661 176.300 -0.501 0.000 1.281 100 M CA -0.564 54.574 55.300 -0.270 0.000 0.814 100 M CB 1.979 34.514 32.600 -0.108 0.000 1.719 100 M HN 0.100 nan 8.290 nan 0.000 0.457 101 F N 0.792 120.709 119.950 -0.054 0.000 2.402 101 F HA 0.401 4.928 4.527 -0.000 0.000 0.355 101 F C 1.022 176.810 175.800 -0.021 0.000 1.123 101 F CA -0.680 57.300 58.000 -0.033 0.000 1.021 101 F CB 1.274 40.249 39.000 -0.042 0.000 1.160 101 F HN 0.588 nan 8.300 nan 0.000 0.451 102 K N 1.844 122.304 120.400 0.100 0.000 2.103 102 K HA 0.042 4.362 4.320 -0.000 0.000 0.204 102 K C -0.161 176.497 176.600 0.097 0.000 1.052 102 K CA 1.121 57.452 56.287 0.074 0.000 0.945 102 K CB 0.238 32.766 32.500 0.047 0.000 0.722 102 K HN 0.549 nan 8.250 nan 0.000 0.443 103 N N -0.954 117.826 118.700 0.134 0.000 2.324 103 N HA 0.322 5.062 4.740 -0.000 0.000 0.285 103 N C -1.793 173.793 175.510 0.126 0.000 1.076 103 N CA -0.278 52.835 53.050 0.106 0.000 0.864 103 N CB 2.230 40.769 38.487 0.086 0.000 1.632 103 N HN 0.106 nan 8.380 nan 0.000 0.478 104 A N 1.942 124.803 122.820 0.068 0.000 3.411 104 A HA 0.366 4.685 4.320 -0.000 0.000 0.238 104 A C -2.724 174.867 177.584 0.011 0.000 1.140 104 A CA -0.728 51.331 52.037 0.038 0.000 0.980 104 A CB -0.057 18.919 19.000 -0.039 0.000 1.371 104 A HN 0.324 nan 8.150 nan 0.000 0.700 105 P HA 0.274 nan 4.420 nan 0.000 0.264 105 P C 0.029 177.333 177.300 0.006 0.000 1.179 105 P CA 0.955 64.054 63.100 -0.002 0.000 0.763 105 P CB 0.720 32.409 31.700 -0.019 0.000 0.806 106 T N 1.735 116.289 114.554 -0.001 0.000 3.193 106 T HA 0.514 4.864 4.350 -0.000 0.000 0.332 106 T C -2.791 171.908 174.700 -0.002 0.000 1.208 106 T CA -1.269 60.839 62.100 0.012 0.000 1.080 106 T CB 0.411 69.296 68.868 0.028 0.000 1.180 106 T HN 0.093 nan 8.240 nan 0.000 0.469 107 P HA 0.553 nan 4.420 nan 0.000 0.282 107 P C -1.107 176.159 177.300 -0.056 0.000 1.287 107 P CA -0.700 62.400 63.100 -0.001 0.000 0.792 107 P CB 0.520 32.222 31.700 0.003 0.000 1.163 108 Q N 0.240 119.994 119.800 -0.076 0.000 2.310 108 Q HA 0.328 4.668 4.340 -0.000 0.000 0.270 108 Q C -0.859 174.844 176.000 -0.494 0.000 1.025 108 Q CA -0.417 55.224 55.803 -0.269 0.000 0.772 108 Q CB 2.180 30.845 28.738 -0.122 0.000 1.253 108 Q HN 0.400 nan 8.270 nan 0.000 0.450 109 E N 2.328 122.121 120.200 -0.678 0.000 2.191 109 E HA 0.560 4.910 4.350 -0.000 0.000 0.274 109 E C -1.103 174.939 176.600 -0.931 0.000 0.948 109 E CA -0.362 55.696 56.400 -0.570 0.000 0.802 109 E CB 1.338 30.878 29.700 -0.267 0.000 1.137 109 E HN 0.302 nan 8.360 nan 0.000 0.397 110 F N 0.653 120.569 119.950 -0.056 0.000 2.599 110 F HA 0.360 4.887 4.527 -0.000 0.000 0.311 110 F C 0.033 175.802 175.800 -0.051 0.000 1.076 110 F CA -1.144 56.817 58.000 -0.066 0.000 0.937 110 F CB 1.454 40.395 39.000 -0.100 0.000 1.282 110 F HN 0.136 nan 8.300 nan 0.000 0.460 111 K N 1.716 122.196 120.400 0.134 0.000 2.258 111 K HA 0.187 4.507 4.320 -0.000 0.000 0.284 111 K C -0.173 176.459 176.600 0.053 0.000 1.051 111 K CA -0.382 55.943 56.287 0.064 0.000 0.923 111 K CB 0.956 33.476 32.500 0.034 0.000 1.046 111 K HN 0.804 nan 8.250 nan 0.000 0.474 112 E N 2.625 122.847 120.200 0.036 0.000 2.502 112 E HA -0.048 4.302 4.350 -0.000 0.000 0.261 112 E C 0.636 177.235 176.600 -0.002 0.000 0.974 112 E CA 1.451 57.860 56.400 0.015 0.000 0.936 112 E CB 0.160 29.870 29.700 0.016 0.000 0.926 112 E HN 0.855 nan 8.360 nan 0.000 0.459 113 G N 3.244 112.031 108.800 -0.022 0.000 2.241 113 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.244 113 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.244 113 G C 0.143 175.019 174.900 -0.039 0.000 0.998 113 G CA 0.466 45.548 45.100 -0.029 0.000 0.621 113 G HN 0.735 nan 8.290 nan 0.000 0.519 114 E N 1.034 121.214 120.200 -0.033 0.000 2.318 114 E HA 0.497 4.847 4.350 -0.000 0.000 0.265 114 E C -1.091 175.455 176.600 -0.090 0.000 1.069 114 E CA -0.630 55.748 56.400 -0.035 0.000 0.893 114 E CB 0.718 30.424 29.700 0.010 0.000 1.076 114 E HN 0.056 nan 8.360 nan 0.000 0.414 115 D N 1.574 121.918 120.400 -0.094 0.000 2.325 115 D HA 0.283 4.923 4.640 -0.000 0.000 0.251 115 D C -0.705 175.479 176.300 -0.193 0.000 1.196 115 D CA 0.049 53.955 54.000 -0.156 0.000 0.866 115 D CB 1.237 41.967 40.800 -0.117 0.000 1.101 115 D HN 0.553 nan 8.370 nan 0.000 0.476 116 A N 2.421 125.013 122.820 -0.380 0.000 2.306 116 A HA 0.540 4.860 4.320 -0.000 0.000 0.314 116 A C -0.286 176.938 177.584 -0.601 0.000 1.164 116 A CA -0.598 51.042 52.037 -0.661 0.000 0.822 116 A CB 0.947 19.091 19.000 -1.427 0.000 1.130 116 A HN 0.352 nan 8.150 nan 0.000 0.496 117 V N 4.335 124.025 119.914 -0.373 0.000 2.376 117 V HA 0.258 4.378 4.120 -0.000 0.000 0.287 117 V C -0.289 175.726 176.094 -0.131 0.000 1.015 117 V CA -0.112 62.072 62.300 -0.194 0.000 0.834 117 V CB 1.026 32.867 31.823 0.030 0.000 1.001 117 V HN 0.739 nan 8.190 nan 0.000 0.428 118 I N 5.205 125.583 120.570 -0.320 0.000 2.337 118 I HA 0.233 4.402 4.170 -0.000 0.000 0.291 118 I C 0.083 176.058 176.117 -0.236 0.000 1.046 118 I CA -0.390 60.787 61.300 -0.204 0.000 1.324 118 I CB 1.339 39.055 38.000 -0.473 0.000 1.409 118 I HN 0.273 nan 8.210 nan 0.000 0.494 119 V N 6.397 126.155 119.914 -0.260 0.000 2.508 119 V HA 0.076 4.196 4.120 -0.000 0.000 0.281 119 V C 0.040 175.973 176.094 -0.268 0.000 1.041 119 V CA -0.108 61.788 62.300 -0.674 0.000 1.016 119 V CB 1.111 32.664 31.823 -0.450 0.000 0.984 119 V HN 0.887 nan 8.190 nan 0.000 0.478 120 c N 5.182 123.620 118.600 -0.270 0.000 2.789 120 c HA 0.390 4.960 4.570 -0.000 0.000 0.367 120 c C -0.980 173.308 174.090 0.331 0.000 1.062 120 c CA -0.805 55.638 56.329 0.190 0.000 1.297 120 c CB 0.328 43.065 42.510 0.377 0.000 1.794 120 c HN 0.885 nan 8.230 nan 0.000 0.474 121 D N 4.806 125.377 120.400 0.284 0.000 2.412 121 D HA 0.368 5.008 4.640 -0.000 0.000 0.224 121 D C 0.221 176.600 176.300 0.131 0.000 1.093 121 D CA 0.256 54.413 54.000 0.261 0.000 0.850 121 D CB 1.824 42.749 40.800 0.208 0.000 1.046 121 D HN 0.596 nan 8.370 nan 0.000 0.507 122 V N 0.307 120.239 119.914 0.030 0.000 2.472 122 V HA 0.750 4.870 4.120 -0.000 0.000 0.290 122 V C 0.215 176.210 176.094 -0.165 0.000 1.037 122 V CA -0.821 61.346 62.300 -0.221 0.000 0.908 122 V CB 1.439 33.084 31.823 -0.296 0.000 0.985 122 V HN 0.247 nan 8.190 nan 0.000 0.454 123 V N 1.103 120.880 119.914 -0.227 0.000 2.735 123 V HA 1.002 5.122 4.120 -0.000 0.000 0.310 123 V C -0.309 175.662 176.094 -0.205 0.000 1.061 123 V CA -0.123 62.080 62.300 -0.162 0.000 0.913 123 V CB 1.345 33.096 31.823 -0.120 0.000 1.005 123 V HN 1.527 nan 8.190 nan 0.000 0.428 124 S N 1.995 117.594 115.700 -0.169 0.000 2.579 124 S HA 0.401 4.871 4.470 -0.000 0.000 0.290 124 S C 0.539 175.055 174.600 -0.140 0.000 1.123 124 S CA 0.185 58.272 58.200 -0.189 0.000 0.894 124 S CB 1.896 65.005 63.200 -0.152 0.000 1.095 124 S HN 1.009 nan 8.310 nan 0.000 0.450 125 S N 2.833 118.428 115.700 -0.175 0.000 2.368 125 S HA 0.130 4.600 4.470 -0.000 0.000 0.225 125 S C 0.693 175.299 174.600 0.009 0.000 1.030 125 S CA 0.787 58.950 58.200 -0.061 0.000 0.999 125 S CB -0.279 62.922 63.200 0.002 0.000 0.844 125 S HN 0.618 nan 8.310 nan 0.000 0.459 126 L N 2.662 123.905 121.223 0.033 0.000 2.276 126 L HA 0.336 4.676 4.340 -0.000 0.000 0.286 126 L C -2.661 174.214 176.870 0.008 0.000 1.061 126 L CA -2.343 52.525 54.840 0.046 0.000 0.807 126 L CB 0.940 43.051 42.059 0.088 0.000 1.177 126 L HN -0.088 nan 8.230 nan 0.000 0.429 127 P HA 0.052 nan 4.420 nan 0.000 0.263 127 P C -2.298 175.002 177.300 -0.001 0.000 1.195 127 P CA -0.387 62.711 63.100 -0.003 0.000 0.762 127 P CB 0.162 31.865 31.700 0.005 0.000 0.799 128 P HA 0.337 nan 4.420 nan 0.000 0.292 128 P C -1.090 176.212 177.300 0.004 0.000 1.304 128 P CA -0.496 62.599 63.100 -0.009 0.000 0.848 128 P CB 1.248 32.925 31.700 -0.038 0.000 1.260 129 T N -1.593 112.969 114.554 0.013 0.000 2.855 129 T HA 0.615 4.965 4.350 -0.000 0.000 0.281 129 T C 0.138 174.853 174.700 0.026 0.000 1.007 129 T CA -0.737 61.379 62.100 0.026 0.000 1.009 129 T CB 0.622 69.508 68.868 0.031 0.000 0.983 129 T HN 0.141 nan 8.240 nan 0.000 0.455 130 I N 2.653 123.248 120.570 0.042 0.000 2.493 130 I HA 0.516 4.686 4.170 -0.000 0.000 0.298 130 I C -0.144 176.001 176.117 0.047 0.000 0.998 130 I CA -1.402 59.913 61.300 0.026 0.000 1.137 130 I CB 1.563 39.589 38.000 0.043 0.000 1.310 130 I HN 0.739 nan 8.210 nan 0.000 0.445 131 I N 4.279 124.844 120.570 -0.008 0.000 2.498 131 I HA 0.306 4.476 4.170 -0.000 0.000 0.290 131 I C -1.249 174.861 176.117 -0.012 0.000 1.032 131 I CA -0.540 60.788 61.300 0.048 0.000 1.073 131 I CB 2.327 40.350 38.000 0.040 0.000 1.251 131 I HN 0.475 nan 8.210 nan 0.000 0.426 132 W N 6.021 127.393 121.300 0.120 0.000 2.520 132 W HA 0.523 5.183 4.660 -0.000 0.000 0.323 132 W C -0.383 176.206 176.519 0.118 0.000 1.062 132 W CA -0.402 57.037 57.345 0.157 0.000 1.215 132 W CB 1.649 31.230 29.460 0.203 0.000 1.340 132 W HN 0.151 nan 8.180 nan 0.000 0.516 133 K N 2.101 122.711 120.400 0.350 0.000 2.385 133 K HA 0.378 4.698 4.320 -0.000 0.000 0.248 133 K C -1.379 175.290 176.600 0.115 0.000 0.955 133 K CA -1.101 55.286 56.287 0.167 0.000 0.816 133 K CB 2.574 35.097 32.500 0.038 0.000 1.250 133 K HN 0.534 nan 8.250 nan 0.000 0.434 134 H N 2.342 121.289 119.070 -0.203 0.000 2.727 134 H HA 0.166 4.722 4.556 -0.000 0.000 0.330 134 H C -0.790 174.366 175.328 -0.287 0.000 0.986 134 H CA -0.424 55.317 56.048 -0.512 0.000 1.251 134 H CB 0.639 30.038 29.762 -0.605 0.000 1.493 134 H HN 0.634 nan 8.280 nan 0.000 0.515 135 K N 3.403 123.622 120.400 -0.300 0.000 3.160 135 K HA -0.217 4.103 4.320 -0.000 0.000 0.280 135 K C 0.832 177.324 176.600 -0.180 0.000 1.154 135 K CA 0.777 56.895 56.287 -0.282 0.000 0.822 135 K CB -1.512 30.727 32.500 -0.437 0.000 1.239 135 K HN 1.102 nan 8.250 nan 0.000 0.489 136 G N 0.423 109.143 108.800 -0.134 0.000 2.179 136 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.260 136 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.260 136 G C -0.018 174.826 174.900 -0.094 0.000 0.977 136 G CA 0.567 45.599 45.100 -0.114 0.000 0.641 136 G HN 0.415 nan 8.290 nan 0.000 0.533 137 R N 0.817 121.259 120.500 -0.095 0.000 2.445 137 R HA 0.414 4.754 4.340 -0.000 0.000 0.308 137 R C -0.632 175.646 176.300 -0.036 0.000 0.961 137 R CA -0.739 55.317 56.100 -0.073 0.000 0.862 137 R CB 0.688 30.929 30.300 -0.098 0.000 1.144 137 R HN 0.116 nan 8.270 nan 0.000 0.447 138 D N 3.568 123.958 120.400 -0.015 0.000 2.586 138 D HA -0.082 4.558 4.640 -0.000 0.000 0.234 138 D C 1.469 177.771 176.300 0.002 0.000 1.132 138 D CA 0.225 54.238 54.000 0.022 0.000 0.860 138 D CB 1.263 42.075 40.800 0.020 0.000 1.159 138 D HN 0.438 nan 8.370 nan 0.000 0.490 139 V N 3.686 123.625 119.914 0.042 0.000 2.720 139 V HA -0.227 3.893 4.120 -0.000 0.000 0.256 139 V C 2.102 178.122 176.094 -0.124 0.000 1.082 139 V CA 1.696 63.950 62.300 -0.077 0.000 1.101 139 V CB -1.159 30.669 31.823 0.008 0.000 0.693 139 V HN 0.699 nan 8.190 nan 0.000 0.479 140 I N -2.111 118.447 120.570 -0.019 0.000 2.756 140 I HA -0.065 4.105 4.170 -0.000 0.000 0.262 140 I C 2.177 178.270 176.117 -0.041 0.000 1.225 140 I CA 1.378 62.670 61.300 -0.014 0.000 1.472 140 I CB -0.516 37.501 38.000 0.028 0.000 1.094 140 I HN 0.233 nan 8.210 nan 0.000 0.454 141 L N 0.968 122.159 121.223 -0.054 0.000 2.456 141 L HA -0.052 4.288 4.340 -0.000 0.000 0.224 141 L C 2.398 179.224 176.870 -0.073 0.000 1.148 141 L CA 1.039 55.847 54.840 -0.053 0.000 0.825 141 L CB -0.434 41.596 42.059 -0.049 0.000 0.937 141 L HN 0.259 nan 8.230 nan 0.000 0.450 142 K N 0.414 120.738 120.400 -0.127 0.000 2.217 142 K HA -0.056 4.264 4.320 -0.000 0.000 0.202 142 K C 0.366 176.924 176.600 -0.070 0.000 1.051 142 K CA 0.246 56.449 56.287 -0.140 0.000 0.952 142 K CB 0.066 32.374 32.500 -0.320 0.000 0.736 142 K HN 0.080 nan 8.250 nan 0.000 0.453 143 K N 1.752 122.122 120.400 -0.051 0.000 3.148 143 K HA -0.175 4.145 4.320 -0.000 0.000 0.267 143 K C -0.782 175.832 176.600 0.022 0.000 0.996 143 K CA 0.581 56.865 56.287 -0.006 0.000 0.737 143 K CB -1.247 31.251 32.500 -0.004 0.000 1.308 143 K HN 0.226 nan 8.250 nan 0.000 0.470 144 D N 0.710 121.139 120.400 0.047 0.000 2.425 144 D HA 0.183 4.823 4.640 -0.000 0.000 0.240 144 D C 1.126 177.536 176.300 0.183 0.000 1.080 144 D CA -0.469 53.612 54.000 0.136 0.000 0.836 144 D CB 1.512 42.455 40.800 0.237 0.000 1.125 144 D HN -0.028 nan 8.370 nan 0.000 0.525 145 V N 2.840 122.822 119.914 0.113 0.000 3.186 145 V HA -0.098 4.022 4.120 -0.000 0.000 0.270 145 V C 1.853 177.989 176.094 0.070 0.000 1.149 145 V CA 0.980 63.330 62.300 0.083 0.000 1.160 145 V CB -0.725 31.125 31.823 0.043 0.000 0.758 145 V HN 0.409 nan 8.190 nan 0.000 0.516 146 R N -0.727 119.826 120.500 0.088 0.000 2.236 146 R HA 0.194 4.534 4.340 -0.000 0.000 0.208 146 R C 0.021 176.220 176.300 -0.169 0.000 1.036 146 R CA 0.461 56.524 56.100 -0.061 0.000 1.001 146 R CB -0.082 30.139 30.300 -0.131 0.000 0.896 146 R HN 0.526 nan 8.270 nan 0.000 0.464 147 F N 1.144 121.060 119.950 -0.057 0.000 2.404 147 F HA 0.384 4.911 4.527 -0.000 0.000 0.358 147 F C 0.187 175.949 175.800 -0.063 0.000 1.120 147 F CA -0.430 57.525 58.000 -0.076 0.000 1.144 147 F CB 0.782 39.760 39.000 -0.036 0.000 1.133 147 F HN -0.204 nan 8.300 nan 0.000 0.495 148 I N 3.883 124.466 120.570 0.021 0.000 2.569 148 I HA 0.300 4.470 4.170 -0.000 0.000 0.290 148 I C -1.027 175.081 176.117 -0.015 0.000 1.088 148 I CA -1.058 60.251 61.300 0.014 0.000 1.047 148 I CB 2.167 40.156 38.000 -0.020 0.000 1.237 148 I HN 0.067 nan 8.210 nan 0.000 0.421 149 V N 6.688 126.630 119.914 0.047 0.000 2.408 149 V HA 0.280 4.400 4.120 -0.000 0.000 0.267 149 V C 0.521 176.661 176.094 0.076 0.000 1.047 149 V CA -0.363 61.986 62.300 0.082 0.000 0.937 149 V CB 0.905 32.854 31.823 0.209 0.000 0.999 149 V HN 0.473 nan 8.190 nan 0.000 0.472 150 L N 3.925 125.188 121.223 0.066 0.000 2.472 150 L HA 0.165 4.505 4.340 -0.000 0.000 0.260 150 L C 1.961 178.858 176.870 0.044 0.000 1.209 150 L CA 0.172 55.033 54.840 0.036 0.000 0.817 150 L CB 0.737 42.801 42.059 0.009 0.000 1.106 150 L HN 0.832 nan 8.230 nan 0.000 0.479 151 S N 0.179 115.879 115.700 0.000 0.000 2.440 151 S HA -0.172 4.298 4.470 -0.000 0.000 0.238 151 S C 1.108 175.699 174.600 -0.015 0.000 1.010 151 S CA 1.260 59.459 58.200 -0.003 0.000 0.972 151 S CB -0.546 62.641 63.200 -0.022 0.000 0.774 151 S HN 0.867 nan 8.310 nan 0.000 0.501 152 N N 1.316 119.971 118.700 -0.076 0.000 2.276 152 N HA 0.141 4.881 4.740 -0.000 0.000 0.212 152 N C 0.006 175.546 175.510 0.050 0.000 1.127 152 N CA 0.367 53.344 53.050 -0.121 0.000 0.834 152 N CB -1.208 37.037 38.487 -0.403 0.000 1.014 152 N HN 0.705 nan 8.380 nan 0.000 0.491 153 N N -2.251 116.556 118.700 0.179 0.000 2.980 153 N HA -0.214 4.526 4.740 -0.000 0.000 0.219 153 N C -1.087 174.840 175.510 0.694 0.000 0.883 153 N CA 0.560 53.847 53.050 0.395 0.000 1.018 153 N CB -1.195 37.493 38.487 0.336 0.000 1.041 153 N HN 0.125 nan 8.380 nan 0.000 0.592 154 Y N 1.190 121.648 120.300 0.264 0.000 2.480 154 Y HA 0.294 4.843 4.550 -0.000 0.000 0.338 154 Y C 0.540 176.395 175.900 -0.074 0.000 1.220 154 Y CA -0.470 57.740 58.100 0.183 0.000 1.430 154 Y CB 0.218 38.716 38.460 0.064 0.000 1.311 154 Y HN 0.081 nan 8.280 nan 0.000 0.575 155 L N 3.897 124.876 121.223 -0.407 0.000 2.265 155 L HA 0.354 4.694 4.340 -0.000 0.000 0.289 155 L C -0.365 176.181 176.870 -0.540 0.000 1.033 155 L CA -0.457 53.895 54.840 -0.813 0.000 0.814 155 L CB 0.990 41.945 42.059 -1.841 0.000 1.203 155 L HN 0.686 nan 8.230 nan 0.000 0.423 156 Q N 5.380 124.963 119.800 -0.362 0.000 2.271 156 Q HA 0.547 4.887 4.340 -0.000 0.000 0.258 156 Q C -1.452 174.275 176.000 -0.456 0.000 0.936 156 Q CA -0.517 55.077 55.803 -0.348 0.000 0.909 156 Q CB 1.254 29.871 28.738 -0.202 0.000 1.253 156 Q HN 0.783 nan 8.270 nan 0.000 0.440 157 I N 4.562 124.783 120.570 -0.581 0.000 2.437 157 I HA 0.378 4.548 4.170 -0.000 0.000 0.279 157 I C -0.221 175.587 176.117 -0.515 0.000 1.028 157 I CA -0.644 60.208 61.300 -0.746 0.000 1.142 157 I CB 1.369 38.795 38.000 -0.956 0.000 1.266 157 I HN 0.526 nan 8.210 nan 0.000 0.461 158 R N 3.735 124.003 120.500 -0.385 0.000 2.537 158 R HA 0.268 4.608 4.340 -0.000 0.000 0.280 158 R C 0.958 177.124 176.300 -0.223 0.000 1.058 158 R CA 0.306 56.258 56.100 -0.247 0.000 1.057 158 R CB 0.534 30.735 30.300 -0.165 0.000 0.973 158 R HN 0.916 nan 8.270 nan 0.000 0.438 159 G N 3.774 112.476 108.800 -0.163 0.000 2.386 159 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.295 159 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.295 159 G C 0.237 175.051 174.900 -0.142 0.000 0.979 159 G CA 0.033 45.061 45.100 -0.120 0.000 1.193 159 G HN 0.700 nan 8.290 nan 0.000 0.508 160 I N -0.445 120.011 120.570 -0.190 0.000 2.826 160 I HA 0.154 4.324 4.170 -0.000 0.000 0.295 160 I C 0.876 176.940 176.117 -0.089 0.000 1.213 160 I CA 0.503 61.683 61.300 -0.200 0.000 1.436 160 I CB 0.216 38.061 38.000 -0.258 0.000 1.348 160 I HN 0.316 nan 8.210 nan 0.000 0.570 161 K N 6.001 126.369 120.400 -0.052 0.000 2.139 161 K HA 0.225 4.545 4.320 -0.000 0.000 0.243 161 K C 0.497 177.118 176.600 0.034 0.000 0.983 161 K CA -0.817 55.472 56.287 0.004 0.000 0.890 161 K CB 1.607 34.124 32.500 0.029 0.000 1.090 161 K HN 0.410 nan 8.250 nan 0.000 0.445 162 K N 0.586 121.013 120.400 0.045 0.000 2.103 162 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 162 K C 1.496 178.150 176.600 0.090 0.000 1.048 162 K CA 2.217 58.541 56.287 0.062 0.000 0.930 162 K CB -0.280 32.251 32.500 0.051 0.000 0.716 162 K HN 0.751 nan 8.250 nan 0.000 0.444 163 T N -1.400 113.211 114.554 0.094 0.000 3.098 163 T HA -0.044 4.306 4.350 -0.000 0.000 0.266 163 T C 0.822 175.644 174.700 0.203 0.000 1.145 163 T CA 0.998 63.174 62.100 0.128 0.000 1.092 163 T CB -0.139 68.793 68.868 0.107 0.000 0.908 163 T HN 0.160 nan 8.240 nan 0.000 0.526 164 D N 1.700 122.208 120.400 0.180 0.000 2.350 164 D HA 0.050 4.690 4.640 -0.000 0.000 0.213 164 D C 1.078 177.500 176.300 0.204 0.000 1.031 164 D CA 0.112 54.237 54.000 0.209 0.000 0.861 164 D CB -0.004 40.863 40.800 0.111 0.000 0.926 164 D HN 0.815 nan 8.370 nan 0.000 0.520 165 E N 0.634 120.966 120.200 0.221 0.000 2.425 165 E HA 0.331 4.681 4.350 -0.000 0.000 0.258 165 E C 0.620 177.450 176.600 0.384 0.000 1.151 165 E CA -0.213 56.341 56.400 0.256 0.000 0.958 165 E CB 0.906 30.713 29.700 0.178 0.000 0.968 165 E HN 0.029 nan 8.360 nan 0.000 0.451 166 G N 0.606 109.625 108.800 0.366 0.000 2.334 166 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.315 166 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.315 166 G C -0.979 174.132 174.900 0.352 0.000 1.284 166 G CA -0.407 44.896 45.100 0.338 0.000 0.985 166 G HN 0.585 nan 8.290 nan 0.000 0.504 167 T N 1.215 115.903 114.554 0.223 0.000 2.761 167 T HA 0.561 4.911 4.350 -0.000 0.000 0.296 167 T C -0.876 173.925 174.700 0.169 0.000 0.934 167 T CA 0.508 62.731 62.100 0.204 0.000 1.091 167 T CB 0.404 69.329 68.868 0.096 0.000 0.896 167 T HN 0.396 nan 8.240 nan 0.000 0.515 168 Y N 1.894 122.340 120.300 0.243 0.000 2.409 168 Y HA 0.542 5.092 4.550 -0.000 0.000 0.339 168 Y C 0.579 176.632 175.900 0.254 0.000 1.033 168 Y CA -1.220 57.067 58.100 0.312 0.000 1.094 168 Y CB 1.475 40.169 38.460 0.391 0.000 1.210 168 Y HN 0.454 nan 8.280 nan 0.000 0.456 169 R N 2.193 122.877 120.500 0.308 0.000 2.437 169 R HA 0.583 4.923 4.340 -0.000 0.000 0.310 169 R C -1.569 174.671 176.300 -0.100 0.000 0.955 169 R CA -0.499 55.658 56.100 0.095 0.000 0.851 169 R CB 0.912 31.193 30.300 -0.033 0.000 1.161 169 R HN 0.849 nan 8.270 nan 0.000 0.446 170 c N 5.109 123.499 118.600 -0.350 0.000 2.200 170 c HA 0.357 4.927 4.570 -0.000 0.000 0.328 170 c C -0.181 173.774 174.090 -0.227 0.000 1.148 170 c CA -0.325 55.510 56.329 -0.823 0.000 1.624 170 c CB -0.336 41.677 42.510 -0.829 0.000 2.167 170 c HN 0.908 nan 8.230 nan 0.000 0.484 171 E N 3.932 124.032 120.200 -0.167 0.000 2.166 171 E HA 0.610 4.960 4.350 -0.000 0.000 0.275 171 E C -0.101 176.541 176.600 0.070 0.000 0.941 171 E CA -0.300 56.144 56.400 0.073 0.000 0.784 171 E CB 1.613 31.330 29.700 0.029 0.000 1.115 171 E HN 0.876 nan 8.360 nan 0.000 0.399 172 G N 3.713 112.606 108.800 0.156 0.000 2.452 172 G HA2 0.592 4.552 3.960 -0.000 0.000 0.324 172 G HA3 0.592 4.552 3.960 -0.000 0.000 0.324 172 G C -0.896 174.036 174.900 0.053 0.000 1.214 172 G CA -0.609 44.519 45.100 0.046 0.000 0.947 172 G HN 0.497 nan 8.290 nan 0.000 0.478 173 R N 0.548 121.066 120.500 0.029 0.000 2.771 173 R HA 0.525 4.865 4.340 -0.000 0.000 0.274 173 R C -1.016 175.298 176.300 0.023 0.000 0.987 173 R CA -0.834 55.287 56.100 0.035 0.000 0.908 173 R CB 2.715 33.038 30.300 0.038 0.000 1.213 173 R HN 0.402 nan 8.270 nan 0.000 0.468 174 I N 3.671 124.259 120.570 0.029 0.000 2.537 174 I HA 0.056 4.226 4.170 -0.000 0.000 0.276 174 I C 0.784 176.920 176.117 0.031 0.000 1.063 174 I CA -0.290 61.027 61.300 0.029 0.000 1.144 174 I CB 1.639 39.662 38.000 0.039 0.000 1.252 174 I HN 0.529 nan 8.210 nan 0.000 0.480 175 L N 5.737 126.976 121.223 0.026 0.000 2.013 175 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 175 L C 2.561 179.444 176.870 0.022 0.000 1.073 175 L CA 2.623 57.477 54.840 0.024 0.000 0.753 175 L CB -0.256 41.816 42.059 0.021 0.000 0.890 175 L HN 0.646 nan 8.230 nan 0.000 0.432 176 A N -0.754 122.079 122.820 0.022 0.000 1.986 176 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 176 A C 2.317 179.912 177.584 0.018 0.000 1.171 176 A CA 2.094 54.142 52.037 0.019 0.000 0.640 176 A CB -0.490 18.522 19.000 0.020 0.000 0.811 176 A HN 0.606 nan 8.150 nan 0.000 0.451 177 R N -2.206 118.309 120.500 0.025 0.000 2.437 177 R HA 0.260 4.600 4.340 -0.000 0.000 0.257 177 R C 1.067 177.382 176.300 0.026 0.000 0.927 177 R CA 0.458 56.572 56.100 0.024 0.000 1.078 177 R CB 0.230 30.551 30.300 0.035 0.000 1.161 177 R HN 0.648 nan 8.270 nan 0.000 0.529 178 G N 2.269 111.086 108.800 0.027 0.000 2.249 178 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.273 178 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.273 178 G C -0.305 174.618 174.900 0.038 0.000 1.036 178 G CA 0.354 45.471 45.100 0.029 0.000 0.824 178 G HN 0.378 nan 8.290 nan 0.000 0.504 179 E N -0.985 119.242 120.200 0.045 0.000 2.242 179 E HA 0.791 5.141 4.350 -0.000 0.000 0.275 179 E C 0.075 176.710 176.600 0.060 0.000 1.002 179 E CA -0.688 55.745 56.400 0.056 0.000 0.841 179 E CB 2.150 31.890 29.700 0.067 0.000 1.109 179 E HN 0.399 nan 8.360 nan 0.000 0.394 180 I N 1.628 122.244 120.570 0.075 0.000 2.918 180 I HA 0.425 4.595 4.170 -0.000 0.000 0.301 180 I C -1.874 174.325 176.117 0.136 0.000 1.312 180 I CA -0.553 60.809 61.300 0.102 0.000 1.007 180 I CB 2.115 40.182 38.000 0.113 0.000 1.281 180 I HN 0.464 nan 8.210 nan 0.000 0.440 181 N N 4.425 123.241 118.700 0.194 0.000 2.710 181 N HA 0.681 5.421 4.740 -0.000 0.000 0.257 181 N C -1.813 173.966 175.510 0.448 0.000 1.327 181 N CA -0.240 52.959 53.050 0.249 0.000 0.861 181 N CB 2.268 40.883 38.487 0.213 0.000 1.532 181 N HN 0.557 nan 8.380 nan 0.000 0.499 182 F N -0.878 119.206 119.950 0.224 0.000 2.779 182 F HA 0.733 5.260 4.527 -0.000 0.000 0.316 182 F C -1.681 173.769 175.800 -0.584 0.000 1.164 182 F CA -0.827 57.121 58.000 -0.086 0.000 0.924 182 F CB 1.188 40.148 39.000 -0.067 0.000 1.348 182 F HN 0.053 nan 8.300 nan 0.000 0.467 183 K N 1.637 121.761 120.400 -0.461 0.000 2.553 183 K HA 0.291 4.611 4.320 -0.000 0.000 0.250 183 K C -2.047 174.524 176.600 -0.047 0.000 0.953 183 K CA -0.569 55.438 56.287 -0.467 0.000 0.800 183 K CB 2.187 34.153 32.500 -0.891 0.000 1.243 183 K HN 0.717 nan 8.250 nan 0.000 0.435 184 D N 2.725 123.180 120.400 0.090 0.000 2.225 184 D HA 0.403 5.043 4.640 -0.000 0.000 0.248 184 D C -0.026 176.335 176.300 0.102 0.000 1.096 184 D CA -0.158 53.918 54.000 0.126 0.000 0.863 184 D CB 1.340 42.225 40.800 0.143 0.000 1.156 184 D HN 0.337 nan 8.370 nan 0.000 0.450 185 I N 2.502 123.180 120.570 0.179 0.000 2.418 185 I HA 0.058 4.228 4.170 -0.000 0.000 0.287 185 I C -0.025 176.234 176.117 0.237 0.000 1.008 185 I CA -0.848 60.566 61.300 0.190 0.000 1.104 185 I CB 1.746 39.892 38.000 0.243 0.000 1.264 185 I HN -0.072 nan 8.210 nan 0.000 0.438 186 Q N 5.303 125.203 119.800 0.166 0.000 2.295 186 Q HA 0.315 4.655 4.340 -0.000 0.000 0.259 186 Q C -0.650 175.459 176.000 0.181 0.000 0.976 186 Q CA -0.236 55.672 55.803 0.174 0.000 0.923 186 Q CB 1.839 30.643 28.738 0.109 0.000 1.185 186 Q HN 0.370 nan 8.270 nan 0.000 0.410 187 V N 5.739 125.807 119.914 0.256 0.000 2.370 187 V HA 0.439 4.559 4.120 -0.000 0.000 0.279 187 V C 0.311 176.526 176.094 0.201 0.000 1.029 187 V CA -0.448 61.995 62.300 0.239 0.000 0.870 187 V CB 1.184 33.123 31.823 0.193 0.000 0.984 187 V HN 0.585 nan 8.190 nan 0.000 0.451 188 I N 5.184 125.841 120.570 0.145 0.000 2.441 188 I HA 0.580 4.750 4.170 -0.000 0.000 0.295 188 I C -0.208 175.983 176.117 0.123 0.000 0.994 188 I CA -0.608 60.753 61.300 0.102 0.000 1.144 188 I CB 2.057 40.077 38.000 0.033 0.000 1.314 188 I HN 0.309 nan 8.210 nan 0.000 0.445 189 V N 0.000 119.978 119.914 0.106 0.000 2.409 189 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 189 V CA 0.000 62.360 62.300 0.100 0.000 1.235 189 V CB 0.000 31.875 31.823 0.087 0.000 1.184 189 V HN 0.000 nan 8.190 nan 0.000 0.556