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 3pcg_1_F DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 I N 1.491 122.062 120.570 0.002 0.000 2.441 2 I HA 0.230 4.400 4.170 -0.001 0.000 0.287 2 I C 0.338 176.456 176.117 0.002 0.000 1.049 2 I CA 0.011 61.312 61.300 0.002 0.000 1.381 2 I CB 0.490 38.491 38.000 0.002 0.000 1.409 2 I HN 0.310 nan 8.210 nan 0.000 0.523 3 E N 5.817 126.018 120.200 0.001 0.000 2.210 3 E HA 0.436 4.786 4.350 -0.001 0.000 0.266 3 E C -0.640 175.961 176.600 0.001 0.000 0.883 3 E CA -0.904 55.497 56.400 0.001 0.000 0.761 3 E CB 2.777 32.478 29.700 0.001 0.000 1.156 3 E HN 0.207 nan 8.360 nan 0.000 0.412 4 L N 1.359 122.583 121.223 0.001 0.000 2.657 4 L HA 0.386 4.726 4.340 -0.001 0.000 0.240 4 L C 0.491 177.361 176.870 0.001 0.000 1.151 4 L CA -0.658 54.183 54.840 0.001 0.000 0.831 4 L CB 0.059 42.119 42.059 0.002 0.000 1.539 4 L HN 0.450 nan 8.230 nan 0.000 0.511 5 L N 2.272 123.495 121.223 0.001 0.000 2.416 5 L HA 0.218 4.558 4.340 -0.001 0.000 0.272 5 L C -1.811 175.059 176.870 0.001 0.000 1.161 5 L CA -1.614 53.226 54.840 0.000 0.000 0.845 5 L CB 0.032 42.090 42.059 -0.000 0.000 1.119 5 L HN 0.480 nan 8.230 nan 0.000 0.464 6 P HA 0.099 nan 4.420 nan 0.000 0.275 6 P C -0.624 176.677 177.300 0.002 0.000 1.227 6 P CA -0.489 62.612 63.100 0.001 0.000 0.781 6 P CB 0.786 32.486 31.700 -0.000 0.000 0.906 7 E N 1.286 121.488 120.200 0.003 0.000 2.398 7 E HA 0.077 4.426 4.350 -0.001 0.000 0.263 7 E C -0.450 176.155 176.600 0.007 0.000 1.046 7 E CA -0.282 56.122 56.400 0.007 0.000 0.908 7 E CB 0.396 30.102 29.700 0.010 0.000 0.963 7 E HN 0.343 nan 8.360 nan 0.000 0.431 8 T N 5.858 120.418 114.554 0.010 0.000 2.902 8 T HA 0.119 4.469 4.350 -0.001 0.000 0.301 8 T C -2.182 172.527 174.700 0.015 0.000 1.012 8 T CA -0.948 61.158 62.100 0.010 0.000 1.151 8 T CB 0.476 69.350 68.868 0.010 0.000 0.946 8 T HN 0.412 nan 8.240 nan 0.000 0.542 9 P HA 0.200 nan 4.420 nan 0.000 0.271 9 P C -0.183 177.131 177.300 0.023 0.000 1.216 9 P CA -0.363 62.745 63.100 0.012 0.000 0.776 9 P CB 0.529 32.232 31.700 0.005 0.000 0.881 10 S N 1.971 117.690 115.700 0.030 0.000 2.603 10 S HA 0.266 4.736 4.470 -0.001 0.000 0.268 10 S C -0.552 174.070 174.600 0.037 0.000 1.317 10 S CA -0.339 57.895 58.200 0.056 0.000 1.012 10 S CB -0.022 63.222 63.200 0.073 0.000 0.926 10 S HN 0.321 nan 8.310 nan 0.000 0.539 11 Q N 1.263 121.092 119.800 0.049 0.000 2.377 11 Q HA 0.250 4.589 4.340 -0.001 0.000 0.279 11 Q C -0.571 175.458 176.000 0.048 0.000 1.049 11 Q CA -0.592 55.229 55.803 0.031 0.000 0.825 11 Q CB 1.575 30.323 28.738 0.017 0.000 1.401 11 Q HN 0.784 nan 8.270 nan 0.000 0.404 12 T N 0.284 114.857 114.554 0.031 0.000 2.937 12 T HA 0.126 4.475 4.350 -0.001 0.000 0.316 12 T C 1.243 175.962 174.700 0.032 0.000 1.079 12 T CA 0.867 62.989 62.100 0.038 0.000 1.131 12 T CB 0.491 69.363 68.868 0.006 0.000 1.000 12 T HN 0.640 nan 8.240 nan 0.000 0.549 13 A N 3.619 126.471 122.820 0.052 0.000 2.015 13 A HA 0.444 4.764 4.320 -0.001 0.000 0.219 13 A C 1.487 179.032 177.584 -0.064 0.000 1.163 13 A CA 1.154 53.181 52.037 -0.017 0.000 0.646 13 A CB -1.402 17.593 19.000 -0.008 0.000 0.806 13 A HN 1.980 nan 8.150 nan 0.000 0.448 14 G N -1.519 107.246 108.800 -0.058 0.000 2.828 14 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.463 14 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.463 14 G C -1.241 173.535 174.900 -0.207 0.000 1.394 14 G CA -0.168 44.866 45.100 -0.109 0.000 0.862 14 G HN 0.198 nan 8.290 nan 0.000 0.540 15 P HA -0.048 nan 4.420 nan 0.000 0.220 15 P C 0.787 177.717 177.300 -0.616 0.000 1.148 15 P CA 1.679 64.436 63.100 -0.572 0.000 0.803 15 P CB -0.052 31.110 31.700 -0.896 0.000 0.782 16 Y N -1.305 118.936 120.300 -0.098 0.000 2.532 16 Y HA 0.153 4.703 4.550 -0.001 0.000 0.283 16 Y C 2.275 178.089 175.900 -0.143 0.000 1.181 16 Y CA -0.728 57.319 58.100 -0.087 0.000 1.256 16 Y CB -1.167 37.262 38.460 -0.053 0.000 1.112 16 Y HN -0.238 nan 8.280 nan 0.000 0.521 17 V N 0.413 120.216 119.914 -0.186 0.000 2.370 17 V HA -0.412 3.707 4.120 -0.001 0.000 0.252 17 V C 1.940 177.886 176.094 -0.248 0.000 1.068 17 V CA 2.522 64.648 62.300 -0.290 0.000 1.061 17 V CB -0.304 31.270 31.823 -0.417 0.000 0.656 17 V HN 0.606 nan 8.190 nan 0.000 0.455 18 H N 0.051 119.136 119.070 0.025 0.000 2.390 18 H HA -0.193 4.362 4.556 -0.000 0.000 0.298 18 H C 2.302 177.634 175.328 0.007 0.000 1.106 18 H CA 2.170 58.250 56.048 0.054 0.000 1.297 18 H CB -0.357 29.522 29.762 0.195 0.000 1.375 18 H HN 0.668 nan 8.280 nan 0.000 0.509 19 I N -0.543 120.104 120.570 0.128 0.000 2.335 19 I HA -0.129 4.040 4.170 -0.001 0.000 0.251 19 I C 2.270 178.385 176.117 -0.004 0.000 1.129 19 I CA 1.983 63.319 61.300 0.060 0.000 1.402 19 I CB -0.282 37.747 38.000 0.050 0.000 1.069 19 I HN 0.224 nan 8.210 nan 0.000 0.424 20 G N 1.147 109.918 108.800 -0.049 0.000 2.545 20 G HA2 0.183 4.142 3.960 -0.001 0.000 0.212 20 G HA3 0.183 4.142 3.960 -0.001 0.000 0.212 20 G C 1.444 176.282 174.900 -0.104 0.000 1.144 20 G CA 0.246 45.294 45.100 -0.087 0.000 0.813 20 G HN 0.443 nan 8.290 nan 0.000 0.531 21 L N -0.523 120.612 121.223 -0.147 0.000 2.966 21 L HA 0.525 4.865 4.340 -0.001 0.000 0.262 21 L C 0.821 177.768 176.870 0.128 0.000 1.165 21 L CA 0.157 54.932 54.840 -0.107 0.000 0.978 21 L CB 0.979 42.659 42.059 -0.631 0.000 1.337 21 L HN 0.168 nan 8.230 nan 0.000 0.563 22 A N -0.109 122.764 122.820 0.087 0.000 3.474 22 A HA 0.416 4.736 4.320 -0.001 0.000 0.251 22 A C 0.538 178.032 177.584 -0.150 0.000 1.062 22 A CA -0.318 51.714 52.037 -0.008 0.000 0.945 22 A CB 0.066 19.256 19.000 0.316 0.000 1.296 22 A HN 0.064 nan 8.150 nan 0.000 0.592 23 L N 0.345 121.474 121.223 -0.156 0.000 1.978 23 L HA -0.241 4.098 4.340 -0.001 0.000 0.218 23 L C 2.399 179.162 176.870 -0.177 0.000 1.075 23 L CA 2.640 57.406 54.840 -0.123 0.000 0.767 23 L CB -0.665 41.339 42.059 -0.091 0.000 0.890 23 L HN 0.781 nan 8.230 nan 0.000 0.434 24 E N -0.819 119.191 120.200 -0.317 0.000 2.048 24 E HA -0.327 4.022 4.350 -0.001 0.000 0.202 24 E C 2.222 178.671 176.600 -0.252 0.000 1.021 24 E CA 1.526 57.743 56.400 -0.304 0.000 0.825 24 E CB -0.209 29.210 29.700 -0.468 0.000 0.756 24 E HN 0.495 nan 8.360 nan 0.000 0.454 25 A N 0.850 123.456 122.820 -0.357 0.000 1.908 25 A HA -0.160 4.160 4.320 -0.001 0.000 0.218 25 A C 2.320 179.801 177.584 -0.173 0.000 1.181 25 A CA 1.920 53.746 52.037 -0.352 0.000 0.627 25 A CB -0.762 17.923 19.000 -0.525 0.000 0.818 25 A HN 0.395 nan 8.150 nan 0.000 0.445 26 A N -1.591 121.221 122.820 -0.012 0.000 2.172 26 A HA 0.335 4.655 4.320 -0.001 0.000 0.216 26 A C 1.896 179.553 177.584 0.121 0.000 1.154 26 A CA 1.411 53.556 52.037 0.179 0.000 0.701 26 A CB -1.202 17.894 19.000 0.160 0.000 0.789 26 A HN 2.048 nan 8.150 nan 0.000 0.465 27 G N -0.819 107.997 108.800 0.025 0.000 2.198 27 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.257 27 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.257 27 G C -0.324 174.580 174.900 0.007 0.000 1.042 27 G CA 0.265 45.375 45.100 0.016 0.000 0.791 27 G HN 0.525 nan 8.290 nan 0.000 0.502 28 N N 0.463 119.156 118.700 -0.012 0.000 2.335 28 N HA 0.613 5.352 4.740 -0.001 0.000 0.304 28 N C -2.315 173.174 175.510 -0.036 0.000 1.135 28 N CA -1.666 51.375 53.050 -0.016 0.000 0.817 28 N CB 1.873 40.355 38.487 -0.009 0.000 1.294 28 N HN 0.073 nan 8.380 nan 0.000 0.497 29 P HA 0.012 nan 4.420 nan 0.000 0.266 29 P C -0.200 177.076 177.300 -0.039 0.000 1.195 29 P CA 0.125 63.206 63.100 -0.031 0.000 0.768 29 P CB 0.211 31.898 31.700 -0.020 0.000 0.838 30 T N 1.048 115.575 114.554 -0.044 0.000 2.897 30 T HA 0.574 4.923 4.350 -0.001 0.000 0.278 30 T C 0.485 175.172 174.700 -0.021 0.000 0.981 30 T CA -0.880 61.193 62.100 -0.045 0.000 0.973 30 T CB 1.281 70.109 68.868 -0.067 0.000 1.092 30 T HN 0.281 nan 8.240 nan 0.000 0.543 31 R N -0.122 120.372 120.500 -0.010 0.000 2.606 31 R HA 0.387 4.727 4.340 -0.001 0.000 0.249 31 R C 0.935 177.244 176.300 0.016 0.000 1.127 31 R CA -0.862 55.241 56.100 0.004 0.000 1.133 31 R CB 0.271 30.577 30.300 0.009 0.000 1.243 31 R HN 0.591 nan 8.270 nan 0.000 0.558 32 D N 0.867 121.280 120.400 0.022 0.000 2.116 32 D HA -0.144 4.495 4.640 -0.001 0.000 0.193 32 D C -0.072 176.257 176.300 0.048 0.000 0.998 32 D CA 1.720 55.738 54.000 0.030 0.000 0.836 32 D CB 0.261 41.079 40.800 0.030 0.000 0.951 32 D HN 0.337 nan 8.370 nan 0.000 0.449 33 Q N 0.458 120.294 119.800 0.060 0.000 2.331 33 Q HA 0.323 4.663 4.340 -0.001 0.000 0.267 33 Q C -0.690 175.374 176.000 0.106 0.000 1.006 33 Q CA -0.505 55.355 55.803 0.095 0.000 0.818 33 Q CB 2.299 31.101 28.738 0.107 0.000 1.276 33 Q HN -0.027 nan 8.270 nan 0.000 0.450 34 E N 2.424 122.709 120.200 0.141 0.000 2.293 34 E HA 0.429 4.778 4.350 -0.001 0.000 0.270 34 E C -0.763 175.995 176.600 0.264 0.000 0.879 34 E CA -0.742 55.752 56.400 0.156 0.000 0.756 34 E CB 2.372 32.130 29.700 0.097 0.000 1.208 34 E HN 0.549 nan 8.360 nan 0.000 0.428 35 I N 2.401 123.133 120.570 0.269 0.000 2.301 35 I HA 0.254 4.423 4.170 -0.001 0.000 0.292 35 I C 0.324 176.720 176.117 0.466 0.000 1.046 35 I CA -0.249 61.243 61.300 0.320 0.000 1.282 35 I CB 0.714 38.811 38.000 0.163 0.000 1.409 35 I HN 0.290 nan 8.210 nan 0.000 0.484 36 W N 6.109 127.500 121.300 0.153 0.000 3.846 36 W HA 0.188 4.847 4.660 -0.001 0.000 0.453 36 W C 0.457 177.017 176.519 0.068 0.000 1.244 36 W CA -0.478 56.927 57.345 0.099 0.000 0.870 36 W CB 1.139 30.660 29.460 0.102 0.000 2.310 36 W HN 0.523 nan 8.180 nan 0.000 0.658 37 N N 1.695 119.971 118.700 -0.707 0.000 2.314 37 N HA 0.034 4.774 4.740 -0.001 0.000 0.200 37 N C -0.392 175.068 175.510 -0.083 0.000 1.135 37 N CA 0.098 52.823 53.050 -0.542 0.000 0.835 37 N CB -0.120 37.873 38.487 -0.824 0.000 0.989 37 N HN 0.151 nan 8.380 nan 0.000 0.478 38 R N 0.398 120.932 120.500 0.056 0.000 2.287 38 R HA 0.318 4.658 4.340 -0.001 0.000 0.316 38 R C 0.399 176.729 176.300 0.049 0.000 1.050 38 R CA -0.435 55.745 56.100 0.132 0.000 0.983 38 R CB 0.480 30.858 30.300 0.130 0.000 1.140 38 R HN -0.004 nan 8.270 nan 0.000 0.528 39 L N 1.738 122.966 121.223 0.009 0.000 2.179 39 L HA 0.237 4.576 4.340 -0.001 0.000 0.208 39 L C 0.706 177.488 176.870 -0.147 0.000 1.096 39 L CA 1.145 55.897 54.840 -0.147 0.000 0.779 39 L CB -0.067 41.885 42.059 -0.179 0.000 0.922 39 L HN 0.533 nan 8.230 nan 0.000 0.443 40 A N -0.910 121.960 122.820 0.084 0.000 2.365 40 A HA 0.581 4.901 4.320 -0.001 0.000 0.318 40 A C -0.319 177.361 177.584 0.161 0.000 1.091 40 A CA -0.662 51.487 52.037 0.188 0.000 0.763 40 A CB 0.806 19.921 19.000 0.190 0.000 1.248 40 A HN 0.025 nan 8.150 nan 0.000 0.442 41 K N 2.345 122.843 120.400 0.164 0.000 2.144 41 K HA 0.327 4.647 4.320 -0.001 0.000 0.270 41 K C -1.863 174.884 176.600 0.245 0.000 1.005 41 K CA -1.755 54.620 56.287 0.146 0.000 0.932 41 K CB 0.962 33.519 32.500 0.094 0.000 1.021 41 K HN 0.308 nan 8.250 nan 0.000 0.462 42 P HA -0.245 nan 4.420 nan 0.000 0.218 42 P C -0.080 177.232 177.300 0.021 0.000 1.150 42 P CA 1.553 64.684 63.100 0.051 0.000 0.841 42 P CB 0.056 31.749 31.700 -0.012 0.000 0.784 43 D N -2.095 118.352 120.400 0.079 0.000 2.325 43 D HA 0.215 4.854 4.640 -0.001 0.000 0.225 43 D C 0.267 176.638 176.300 0.118 0.000 1.096 43 D CA -0.318 53.718 54.000 0.060 0.000 0.844 43 D CB -0.487 40.332 40.800 0.032 0.000 0.925 43 D HN 0.052 nan 8.370 nan 0.000 0.513 44 A N 1.744 124.705 122.820 0.235 0.000 2.363 44 A HA 0.453 4.773 4.320 -0.001 0.000 0.270 44 A C -2.027 175.672 177.584 0.192 0.000 1.121 44 A CA -1.348 50.790 52.037 0.167 0.000 0.800 44 A CB 0.286 19.367 19.000 0.135 0.000 1.052 44 A HN 0.142 nan 8.150 nan 0.000 0.493 45 P HA 0.422 nan 4.420 nan 0.000 0.269 45 P C 0.416 177.668 177.300 -0.080 0.000 1.215 45 P CA 1.123 64.220 63.100 -0.005 0.000 0.780 45 P CB 0.824 32.487 31.700 -0.062 0.000 0.898 46 G N 1.386 110.154 108.800 -0.053 0.000 2.541 46 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.686 46 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.686 46 G C -1.233 173.670 174.900 0.004 0.000 1.286 46 G CA -0.843 44.190 45.100 -0.112 0.000 0.894 46 G HN 0.543 nan 8.290 nan 0.000 0.575 47 E N 0.977 121.151 120.200 -0.044 0.000 2.180 47 E HA 0.235 4.585 4.350 -0.001 0.000 0.283 47 E C 0.176 176.814 176.600 0.064 0.000 1.061 47 E CA -0.328 56.093 56.400 0.035 0.000 0.861 47 E CB 0.446 30.141 29.700 -0.008 0.000 1.056 47 E HN 0.483 nan 8.360 nan 0.000 0.407 48 H N 3.391 122.452 119.070 -0.014 0.000 2.652 48 H HA 0.281 4.837 4.556 -0.001 0.000 0.349 48 H C 0.415 175.777 175.328 0.057 0.000 1.099 48 H CA -0.083 55.981 56.048 0.027 0.000 1.417 48 H CB 0.818 30.605 29.762 0.041 0.000 1.457 48 H HN 0.499 nan 8.280 nan 0.000 0.568 49 I N 0.293 120.965 120.570 0.171 0.000 3.074 49 I HA 0.392 4.562 4.170 -0.001 0.000 0.310 49 I C -1.672 174.556 176.117 0.185 0.000 1.153 49 I CA -1.333 60.082 61.300 0.191 0.000 0.993 49 I CB 2.437 40.596 38.000 0.265 0.000 1.237 49 I HN 0.256 nan 8.210 nan 0.000 0.443 50 L N 4.403 125.727 121.223 0.168 0.000 2.333 50 L HA 0.649 4.989 4.340 -0.001 0.000 0.280 50 L C -1.449 175.488 176.870 0.112 0.000 1.004 50 L CA -0.348 54.550 54.840 0.096 0.000 0.820 50 L CB 1.446 43.548 42.059 0.073 0.000 1.247 50 L HN 0.602 nan 8.230 nan 0.000 0.416 51 L N 6.540 127.798 121.223 0.057 0.000 2.346 51 L HA 0.664 5.003 4.340 -0.001 0.000 0.276 51 L C -0.845 175.918 176.870 -0.179 0.000 1.006 51 L CA -0.804 54.089 54.840 0.089 0.000 0.817 51 L CB 1.815 44.026 42.059 0.253 0.000 1.272 51 L HN 0.547 nan 8.230 nan 0.000 0.421 52 L N 0.651 121.634 121.223 -0.399 0.000 2.469 52 L HA 1.066 5.405 4.340 -0.001 0.000 0.256 52 L C -0.719 175.535 176.870 -1.028 0.000 1.006 52 L CA -0.315 54.029 54.840 -0.827 0.000 0.832 52 L CB 1.576 43.375 42.059 -0.434 0.000 1.421 52 L HN 0.652 nan 8.230 nan 0.000 0.410 53 G N 0.690 108.660 108.800 -1.384 0.000 2.451 53 G HA2 0.498 4.458 3.960 -0.001 0.000 0.292 53 G HA3 0.498 4.458 3.960 -0.001 0.000 0.292 53 G C -2.110 172.449 174.900 -0.568 0.000 1.427 53 G CA -0.570 44.084 45.100 -0.744 0.000 0.792 53 G HN 0.765 nan 8.290 nan 0.000 0.498 54 Q N -1.266 118.435 119.800 -0.165 0.000 2.458 54 Q HA 0.724 5.064 4.340 -0.001 0.000 0.282 54 Q C -1.137 174.812 176.000 -0.085 0.000 1.106 54 Q CA -1.059 54.659 55.803 -0.142 0.000 0.814 54 Q CB 3.247 31.827 28.738 -0.264 0.000 1.425 54 Q HN 0.402 nan 8.270 nan 0.000 0.437 55 V N 1.393 121.196 119.914 -0.185 0.000 2.540 55 V HA 0.463 4.583 4.120 -0.001 0.000 0.302 55 V C -1.408 174.490 176.094 -0.327 0.000 1.035 55 V CA -0.794 61.451 62.300 -0.093 0.000 0.873 55 V CB 0.957 32.826 31.823 0.076 0.000 0.992 55 V HN 0.611 nan 8.190 nan 0.000 0.428 56 Y N 1.964 122.308 120.300 0.072 0.000 2.468 56 Y HA 0.574 5.124 4.550 -0.001 0.000 0.342 56 Y C 0.353 176.280 175.900 0.046 0.000 1.021 56 Y CA -1.098 57.033 58.100 0.053 0.000 1.079 56 Y CB 1.449 39.919 38.460 0.017 0.000 1.226 56 Y HN 0.841 nan 8.280 nan 0.000 0.460 57 D N -0.180 120.330 120.400 0.183 0.000 2.478 57 D HA 0.222 4.862 4.640 -0.001 0.000 0.269 57 D C 1.394 177.735 176.300 0.068 0.000 1.232 57 D CA -0.452 53.610 54.000 0.104 0.000 1.059 57 D CB 0.348 41.201 40.800 0.087 0.000 1.104 57 D HN 0.652 nan 8.370 nan 0.000 0.566 58 G N -1.195 107.620 108.800 0.026 0.000 2.559 58 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.216 58 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.216 58 G C 0.903 175.765 174.900 -0.064 0.000 1.126 58 G CA 0.106 45.203 45.100 -0.006 0.000 0.778 58 G HN 0.437 nan 8.290 nan 0.000 0.543 59 N N 0.250 118.873 118.700 -0.128 0.000 2.280 59 N HA 0.118 4.858 4.740 -0.001 0.000 0.192 59 N C 1.644 176.862 175.510 -0.487 0.000 1.109 59 N CA 0.801 53.667 53.050 -0.307 0.000 0.855 59 N CB 0.581 38.871 38.487 -0.328 0.000 0.974 59 N HN 0.359 nan 8.380 nan 0.000 0.482 60 G N 0.521 109.171 108.800 -0.249 0.000 2.141 60 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.242 60 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.242 60 G C -0.324 174.624 174.900 0.079 0.000 0.982 60 G CA -0.053 44.971 45.100 -0.126 0.000 0.662 60 G HN 0.541 nan 8.290 nan 0.000 0.527 61 H N -0.652 118.543 119.070 0.208 0.000 2.481 61 H HA 0.602 5.157 4.556 -0.001 0.000 0.339 61 H C 0.916 176.340 175.328 0.159 0.000 1.131 61 H CA -1.040 55.118 56.048 0.183 0.000 1.301 61 H CB 1.187 31.008 29.762 0.098 0.000 1.476 61 H HN 0.145 nan 8.280 nan 0.000 0.529 62 L N 2.420 123.766 121.223 0.205 0.000 2.453 62 L HA 0.033 4.372 4.340 -0.001 0.000 0.272 62 L C -0.303 176.589 176.870 0.037 0.000 1.182 62 L CA -0.304 54.522 54.840 -0.023 0.000 0.858 62 L CB 0.571 42.610 42.059 -0.034 0.000 1.120 62 L HN 0.389 nan 8.230 nan 0.000 0.474 63 V N 5.375 125.287 119.914 -0.003 0.000 2.304 63 V HA 0.205 4.324 4.120 -0.001 0.000 0.269 63 V C 0.982 177.140 176.094 0.105 0.000 1.036 63 V CA -0.288 62.051 62.300 0.064 0.000 0.840 63 V CB 0.786 32.647 31.823 0.064 0.000 1.036 63 V HN 0.705 nan 8.190 nan 0.000 0.466 64 R N 2.251 122.837 120.500 0.143 0.000 2.335 64 R HA 0.094 4.434 4.340 -0.001 0.000 0.223 64 R C 0.069 176.615 176.300 0.409 0.000 0.940 64 R CA 0.339 56.582 56.100 0.239 0.000 1.086 64 R CB 0.138 30.578 30.300 0.234 0.000 1.073 64 R HN 0.859 nan 8.270 nan 0.000 0.504 65 D N -1.233 119.369 120.400 0.336 0.000 2.620 65 D HA -0.028 4.611 4.640 -0.001 0.000 0.260 65 D C 0.043 176.539 176.300 0.327 0.000 1.367 65 D CA -0.410 53.843 54.000 0.422 0.000 0.805 65 D CB 0.087 41.001 40.800 0.190 0.000 1.096 65 D HN -0.055 nan 8.370 nan 0.000 0.488 66 S N -0.010 115.874 115.700 0.306 0.000 2.592 66 S HA 0.541 5.010 4.470 -0.001 0.000 0.271 66 S C -0.340 174.493 174.600 0.388 0.000 1.326 66 S CA -0.820 57.543 58.200 0.272 0.000 1.024 66 S CB 0.805 64.118 63.200 0.188 0.000 0.921 66 S HN 0.271 nan 8.310 nan 0.000 0.527 67 F N 2.211 122.279 119.950 0.196 0.000 2.539 67 F HA 0.719 5.245 4.527 -0.001 0.000 0.318 67 F C -1.862 174.050 175.800 0.188 0.000 1.135 67 F CA -1.096 57.021 58.000 0.196 0.000 0.915 67 F CB 1.105 40.191 39.000 0.142 0.000 1.176 67 F HN 0.559 nan 8.300 nan 0.000 0.440 68 L N 5.210 126.052 121.223 -0.636 0.000 2.362 68 L HA 0.567 4.907 4.340 -0.001 0.000 0.271 68 L C -0.876 175.520 176.870 -0.791 0.000 1.002 68 L CA -0.448 54.051 54.840 -0.569 0.000 0.818 68 L CB 2.219 43.892 42.059 -0.642 0.000 1.298 68 L HN 0.585 nan 8.230 nan 0.000 0.420 69 E N 1.526 121.489 120.200 -0.395 0.000 2.266 69 E HA 0.695 5.045 4.350 -0.001 0.000 0.268 69 E C -1.334 175.156 176.600 -0.184 0.000 0.879 69 E CA -0.819 55.382 56.400 -0.332 0.000 0.762 69 E CB 3.055 32.760 29.700 0.009 0.000 1.199 69 E HN 0.392 nan 8.360 nan 0.000 0.422 70 V N -0.610 119.139 119.914 -0.274 0.000 2.914 70 V HA 0.676 4.796 4.120 -0.001 0.000 0.314 70 V C -1.127 175.081 176.094 0.190 0.000 1.084 70 V CA -0.843 61.422 62.300 -0.058 0.000 0.963 70 V CB 2.304 34.032 31.823 -0.159 0.000 1.025 70 V HN 0.823 nan 8.190 nan 0.000 0.432 71 W N 4.928 126.274 121.300 0.077 0.000 2.968 71 W HA 0.660 5.320 4.660 -0.000 0.000 0.337 71 W C -1.537 175.134 176.519 0.253 0.000 1.060 71 W CA -0.430 57.045 57.345 0.217 0.000 1.240 71 W CB 2.060 31.662 29.460 0.236 0.000 1.370 71 W HN 1.044 nan 8.180 nan 0.000 0.459 72 Q N 3.774 123.484 119.800 -0.151 0.000 2.482 72 Q HA 0.751 5.091 4.340 -0.001 0.000 0.286 72 Q C -1.365 174.297 176.000 -0.562 0.000 1.007 72 Q CA -0.958 54.710 55.803 -0.225 0.000 0.801 72 Q CB 1.958 30.622 28.738 -0.122 0.000 1.455 72 Q HN 0.377 nan 8.270 nan 0.000 0.398 73 A N 1.298 123.535 122.820 -0.972 0.000 2.313 73 A HA 0.429 4.748 4.320 -0.001 0.000 0.261 73 A C -0.236 177.019 177.584 -0.549 0.000 1.090 73 A CA 0.163 51.562 52.037 -1.064 0.000 0.807 73 A CB 0.018 18.408 19.000 -1.017 0.000 1.055 73 A HN 0.878 nan 8.150 nan 0.000 0.492 74 D N 0.025 120.108 120.400 -0.529 0.000 2.425 74 D HA 0.405 5.045 4.640 -0.001 0.000 0.274 74 D C 1.173 177.104 176.300 -0.615 0.000 1.242 74 D CA 0.218 53.698 54.000 -0.867 0.000 1.060 74 D CB -0.045 40.281 40.800 -0.791 0.000 1.112 74 D HN 0.443 nan 8.370 nan 0.000 0.561 75 A N -0.669 121.804 122.820 -0.577 0.000 1.972 75 A HA -0.177 4.143 4.320 -0.001 0.000 0.219 75 A C 1.677 179.087 177.584 -0.290 0.000 1.169 75 A CA 1.154 52.958 52.037 -0.388 0.000 0.635 75 A CB -0.772 18.030 19.000 -0.329 0.000 0.810 75 A HN 0.509 nan 8.150 nan 0.000 0.446 76 N N -0.615 117.922 118.700 -0.272 0.000 2.461 76 N HA 0.127 4.867 4.740 -0.001 0.000 0.188 76 N C 1.031 176.422 175.510 -0.198 0.000 1.134 76 N CA 0.987 53.920 53.050 -0.196 0.000 0.878 76 N CB 0.198 38.593 38.487 -0.152 0.000 0.972 76 N HN 0.631 nan 8.380 nan 0.000 0.456 77 G N 0.832 109.470 108.800 -0.271 0.000 2.160 77 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.244 77 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.244 77 G C -0.324 174.404 174.900 -0.287 0.000 1.022 77 G CA -0.102 44.828 45.100 -0.284 0.000 0.741 77 G HN 0.398 nan 8.290 nan 0.000 0.508 78 E N -0.931 119.086 120.200 -0.305 0.000 2.212 78 E HA 0.536 4.885 4.350 -0.001 0.000 0.268 78 E C -0.901 175.529 176.600 -0.283 0.000 0.902 78 E CA -0.981 55.294 56.400 -0.208 0.000 0.779 78 E CB 1.247 30.894 29.700 -0.089 0.000 1.172 78 E HN 0.240 nan 8.360 nan 0.000 0.409 79 Y N 1.868 122.119 120.300 -0.080 0.000 2.383 79 Y HA 0.081 4.631 4.550 -0.000 0.000 0.344 79 Y C 0.252 176.146 175.900 -0.009 0.000 0.986 79 Y CA -0.534 57.480 58.100 -0.143 0.000 1.175 79 Y CB 0.882 39.273 38.460 -0.115 0.000 1.152 79 Y HN 0.197 nan 8.280 nan 0.000 0.511 80 Q N 4.072 123.946 119.800 0.123 0.000 2.490 80 Q HA 0.042 4.382 4.340 -0.001 0.000 0.226 80 Q C 0.408 176.569 176.000 0.268 0.000 1.132 80 Q CA -0.150 55.754 55.803 0.169 0.000 0.928 80 Q CB 0.642 29.482 28.738 0.170 0.000 1.299 80 Q HN 0.814 nan 8.270 nan 0.000 0.528 81 D N 0.538 121.141 120.400 0.338 0.000 2.289 81 D HA -0.060 4.579 4.640 -0.001 0.000 0.207 81 D C 0.243 176.715 176.300 0.287 0.000 0.966 81 D CA 0.129 54.390 54.000 0.436 0.000 0.868 81 D CB 0.241 41.267 40.800 0.376 0.000 0.943 81 D HN 0.271 nan 8.370 nan 0.000 0.514 82 A N 0.738 123.679 122.820 0.201 0.000 2.797 82 A HA 0.180 4.499 4.320 -0.001 0.000 0.296 82 A C -0.706 176.975 177.584 0.160 0.000 1.580 82 A CA -0.536 51.593 52.037 0.153 0.000 1.277 82 A CB -1.327 17.733 19.000 0.101 0.000 1.101 82 A HN 0.279 nan 8.150 nan 0.000 0.562 83 Y N 3.237 123.592 120.300 0.091 0.000 2.632 83 Y HA 0.174 4.723 4.550 -0.000 0.000 0.329 83 Y C 0.387 176.328 175.900 0.067 0.000 1.174 83 Y CA 1.224 59.378 58.100 0.091 0.000 1.469 83 Y CB 0.229 38.746 38.460 0.095 0.000 1.242 83 Y HN 0.709 nan 8.280 nan 0.000 0.540 84 N N 5.693 124.183 118.700 -0.350 0.000 2.452 84 N HA 0.096 4.835 4.740 -0.001 0.000 0.277 84 N C -0.212 175.111 175.510 -0.312 0.000 1.078 84 N CA -0.458 52.481 53.050 -0.185 0.000 0.947 84 N CB 1.201 39.652 38.487 -0.060 0.000 1.655 84 N HN 0.821 nan 8.380 nan 0.000 0.490 85 L N 2.032 123.162 121.223 -0.155 0.000 2.275 85 L HA -0.034 4.306 4.340 -0.001 0.000 0.215 85 L C 1.642 178.473 176.870 -0.065 0.000 1.119 85 L CA 1.114 55.894 54.840 -0.099 0.000 0.790 85 L CB 0.066 42.138 42.059 0.021 0.000 0.919 85 L HN 0.594 nan 8.230 nan 0.000 0.443 86 E N -0.491 119.678 120.200 -0.051 0.000 2.230 86 E HA -0.043 4.306 4.350 -0.001 0.000 0.192 86 E C 0.350 176.932 176.600 -0.031 0.000 0.987 86 E CA -0.180 56.206 56.400 -0.024 0.000 0.841 86 E CB 0.114 29.809 29.700 -0.008 0.000 0.783 86 E HN 0.441 nan 8.360 nan 0.000 0.481 87 N N 0.662 119.325 118.700 -0.062 0.000 2.329 87 N HA -0.074 4.666 4.740 -0.001 0.000 0.237 87 N C 0.403 175.901 175.510 -0.020 0.000 1.258 87 N CA 0.457 53.481 53.050 -0.044 0.000 0.866 87 N CB 0.589 39.023 38.487 -0.088 0.000 1.102 87 N HN 0.085 nan 8.380 nan 0.000 0.440 88 A N 0.663 123.504 122.820 0.034 0.000 2.132 88 A HA 0.117 4.436 4.320 -0.001 0.000 0.213 88 A C 0.114 177.785 177.584 0.145 0.000 1.154 88 A CA 0.569 52.651 52.037 0.076 0.000 0.753 88 A CB -0.149 18.903 19.000 0.086 0.000 0.826 88 A HN 0.548 nan 8.150 nan 0.000 0.469 89 F N -0.022 119.897 119.950 -0.053 0.000 2.574 89 F HA 0.511 5.038 4.527 -0.001 0.000 0.313 89 F C -1.640 174.118 175.800 -0.071 0.000 1.130 89 F CA -1.226 56.732 58.000 -0.070 0.000 0.936 89 F CB 1.457 40.403 39.000 -0.090 0.000 1.219 89 F HN -0.065 nan 8.300 nan 0.000 0.445 90 N N 3.407 121.403 118.700 -1.172 0.000 2.296 90 N HA 0.198 4.938 4.740 -0.001 0.000 0.294 90 N C -0.150 174.734 175.510 -1.042 0.000 1.033 90 N CA -0.365 52.239 53.050 -0.743 0.000 0.839 90 N CB 2.241 40.441 38.487 -0.479 0.000 1.395 90 N HN 0.574 nan 8.380 nan 0.000 0.479 91 S N 0.817 116.269 115.700 -0.414 0.000 2.481 91 S HA 0.046 4.515 4.470 -0.001 0.000 0.231 91 S C 0.229 174.889 174.600 0.100 0.000 0.996 91 S CA 0.568 58.626 58.200 -0.238 0.000 0.942 91 S CB -0.082 62.894 63.200 -0.373 0.000 0.768 91 S HN 0.510 nan 8.310 nan 0.000 0.520 92 F N 0.766 120.861 119.950 0.242 0.000 2.480 92 F HA 0.680 5.206 4.527 -0.001 0.000 0.329 92 F C 0.270 176.210 175.800 0.233 0.000 1.091 92 F CA -0.460 57.774 58.000 0.389 0.000 0.972 92 F CB 1.329 40.603 39.000 0.456 0.000 1.150 92 F HN -0.005 nan 8.300 nan 0.000 0.467 93 G N 4.649 113.017 108.800 -0.719 0.000 2.682 93 G HA2 0.674 4.634 3.960 -0.001 0.000 0.290 93 G HA3 0.674 4.634 3.960 -0.001 0.000 0.290 93 G C -1.906 172.475 174.900 -0.865 0.000 1.425 93 G CA -1.100 43.643 45.100 -0.595 0.000 0.807 93 G HN 0.655 nan 8.290 nan 0.000 0.482 94 R N -0.758 119.407 120.500 -0.558 0.000 2.698 94 R HA 0.788 5.128 4.340 -0.001 0.000 0.275 94 R C -1.296 174.491 176.300 -0.856 0.000 1.001 94 R CA -0.727 55.038 56.100 -0.558 0.000 0.896 94 R CB 2.419 32.667 30.300 -0.087 0.000 1.218 94 R HN 0.660 nan 8.270 nan 0.000 0.462 95 T N -0.287 113.779 114.554 -0.813 0.000 2.762 95 T HA 0.815 5.165 4.350 -0.001 0.000 0.301 95 T C -1.814 172.729 174.700 -0.261 0.000 1.299 95 T CA -0.324 61.277 62.100 -0.832 0.000 1.005 95 T CB 1.963 70.514 68.868 -0.529 0.000 1.377 95 T HN 0.743 nan 8.240 nan 0.000 0.504 96 A N 0.963 123.836 122.820 0.089 0.000 2.609 96 A HA 0.803 5.123 4.320 -0.001 0.000 0.291 96 A C -0.265 177.470 177.584 0.252 0.000 1.096 96 A CA -0.402 51.804 52.037 0.283 0.000 0.684 96 A CB 1.150 20.421 19.000 0.451 0.000 1.282 96 A HN 1.180 nan 8.150 nan 0.000 0.412 97 T N -0.205 114.502 114.554 0.255 0.000 2.845 97 T HA 0.554 4.903 4.350 -0.001 0.000 0.288 97 T C 0.482 175.210 174.700 0.047 0.000 0.980 97 T CA 0.289 62.512 62.100 0.204 0.000 1.071 97 T CB 0.522 69.535 68.868 0.242 0.000 0.941 97 T HN 1.531 nan 8.240 nan 0.000 0.487 98 T N 1.413 115.974 114.554 0.011 0.000 2.946 98 T HA 0.114 4.464 4.350 -0.001 0.000 0.311 98 T C 0.642 175.374 174.700 0.052 0.000 1.063 98 T CA -0.540 61.514 62.100 -0.077 0.000 1.139 98 T CB -0.100 68.756 68.868 -0.020 0.000 0.994 98 T HN 0.431 nan 8.240 nan 0.000 0.547 99 F N 1.409 121.398 119.950 0.064 0.000 2.407 99 F HA 0.053 4.579 4.527 -0.001 0.000 0.299 99 F C 2.011 177.839 175.800 0.048 0.000 1.097 99 F CA 0.232 58.272 58.000 0.066 0.000 1.422 99 F CB -0.685 38.357 39.000 0.069 0.000 1.067 99 F HN 0.715 nan 8.300 nan 0.000 0.539 100 D N 0.319 120.828 120.400 0.183 0.000 2.267 100 D HA 0.033 4.673 4.640 -0.001 0.000 0.258 100 D C 2.247 178.594 176.300 0.078 0.000 1.207 100 D CA 0.781 54.848 54.000 0.112 0.000 0.954 100 D CB -1.010 39.837 40.800 0.078 0.000 0.975 100 D HN 0.079 nan 8.370 nan 0.000 0.371 101 A N 0.286 123.137 122.820 0.050 0.000 1.917 101 A HA 0.124 4.444 4.320 -0.001 0.000 0.219 101 A C 2.030 179.628 177.584 0.024 0.000 1.182 101 A CA 3.067 55.122 52.037 0.029 0.000 0.633 101 A CB -1.397 17.611 19.000 0.013 0.000 0.819 101 A HN 1.082 nan 8.150 nan 0.000 0.448 102 G N -1.020 107.803 108.800 0.038 0.000 2.212 102 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.255 102 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.255 102 G C -0.167 174.740 174.900 0.011 0.000 1.062 102 G CA 0.555 45.683 45.100 0.046 0.000 0.815 102 G HN 0.796 nan 8.290 nan 0.000 0.497 103 E N -0.211 119.984 120.200 -0.009 0.000 2.212 103 E HA 0.630 4.980 4.350 -0.001 0.000 0.268 103 E C 0.553 177.133 176.600 -0.034 0.000 0.902 103 E CA -1.383 54.956 56.400 -0.101 0.000 0.779 103 E CB 1.301 30.907 29.700 -0.156 0.000 1.172 103 E HN 0.413 nan 8.360 nan 0.000 0.409 104 W N 2.140 123.429 121.300 -0.018 0.000 2.578 104 W HA 0.660 5.320 4.660 -0.000 0.000 0.353 104 W C -0.899 175.582 176.519 -0.064 0.000 1.088 104 W CA -0.893 56.427 57.345 -0.041 0.000 1.235 104 W CB 0.748 30.177 29.460 -0.053 0.000 1.362 104 W HN 0.532 nan 8.180 nan 0.000 0.592 105 T N -0.039 114.619 114.554 0.172 0.000 2.916 105 T HA 0.682 5.032 4.350 -0.001 0.000 0.305 105 T C -1.805 172.877 174.700 -0.030 0.000 1.119 105 T CA -0.728 61.355 62.100 -0.029 0.000 1.008 105 T CB 2.209 71.007 68.868 -0.118 0.000 1.129 105 T HN 0.468 nan 8.240 nan 0.000 0.480 106 L N 1.585 122.714 121.223 -0.157 0.000 2.434 106 L HA 0.562 4.902 4.340 -0.001 0.000 0.260 106 L C -1.392 175.243 176.870 -0.391 0.000 0.983 106 L CA -0.512 54.203 54.840 -0.209 0.000 0.820 106 L CB 2.238 44.327 42.059 0.049 0.000 1.361 106 L HN 0.867 nan 8.230 nan 0.000 0.410 107 H N 2.679 121.773 119.070 0.040 0.000 2.685 107 H HA 0.587 5.142 4.556 -0.001 0.000 0.307 107 H C -0.535 174.832 175.328 0.065 0.000 1.017 107 H CA -0.179 55.911 56.048 0.070 0.000 1.237 107 H CB 1.845 31.649 29.762 0.070 0.000 1.409 107 H HN 0.639 nan 8.280 nan 0.000 0.488 108 T N 1.628 116.270 114.554 0.146 0.000 2.584 108 T HA 0.543 4.893 4.350 -0.001 0.000 0.273 108 T C -1.000 173.693 174.700 -0.013 0.000 0.978 108 T CA -0.254 61.916 62.100 0.117 0.000 1.159 108 T CB 1.041 69.988 68.868 0.133 0.000 1.556 108 T HN 0.359 nan 8.240 nan 0.000 0.472 109 V N 0.218 120.091 119.914 -0.068 0.000 2.962 109 V HA 0.734 4.854 4.120 -0.001 0.000 0.313 109 V C -0.535 175.420 176.094 -0.231 0.000 1.099 109 V CA -1.190 60.967 62.300 -0.239 0.000 0.971 109 V CB 1.573 33.121 31.823 -0.458 0.000 1.028 109 V HN 0.936 nan 8.190 nan 0.000 0.430 110 K N 4.542 124.776 120.400 -0.276 0.000 2.419 110 K HA 0.285 4.605 4.320 -0.001 0.000 0.282 110 K C -2.176 174.174 176.600 -0.416 0.000 1.056 110 K CA -1.174 54.842 56.287 -0.451 0.000 1.035 110 K CB 0.469 32.659 32.500 -0.516 0.000 0.921 110 K HN 0.710 nan 8.250 nan 0.000 0.472 111 P HA 0.003 nan 4.420 nan 0.000 0.269 111 P C -0.075 177.010 177.300 -0.359 0.000 1.209 111 P CA -0.204 62.666 63.100 -0.383 0.000 0.776 111 P CB 0.890 32.382 31.700 -0.347 0.000 0.876 112 G N 1.557 110.144 108.800 -0.355 0.000 2.562 112 G HA2 0.364 4.324 3.960 -0.001 0.000 0.275 112 G HA3 0.364 4.324 3.960 -0.001 0.000 0.275 112 G C -0.403 174.358 174.900 -0.232 0.000 1.196 112 G CA -0.602 44.338 45.100 -0.267 0.000 0.908 112 G HN 0.366 nan 8.290 nan 0.000 0.524 113 V N 0.127 119.952 119.914 -0.148 0.000 2.686 113 V HA 0.389 4.509 4.120 -0.001 0.000 0.295 113 V C 0.726 176.777 176.094 -0.072 0.000 1.055 113 V CA -0.219 62.033 62.300 -0.080 0.000 1.050 113 V CB 0.903 32.704 31.823 -0.037 0.000 0.984 113 V HN 0.743 nan 8.190 nan 0.000 0.482 114 V N 2.528 122.434 119.914 -0.014 0.000 3.001 114 V HA 0.750 4.870 4.120 -0.001 0.000 0.314 114 V C -0.506 175.627 176.094 0.066 0.000 1.099 114 V CA -1.047 61.269 62.300 0.026 0.000 0.989 114 V CB 2.370 34.227 31.823 0.055 0.000 1.040 114 V HN 0.744 nan 8.190 nan 0.000 0.434 115 N N 2.687 121.421 118.700 0.056 0.000 2.482 115 N HA 0.398 5.137 4.740 -0.001 0.000 0.279 115 N C -0.230 175.307 175.510 0.045 0.000 1.182 115 N CA -0.464 52.613 53.050 0.044 0.000 0.969 115 N CB 0.990 39.493 38.487 0.027 0.000 1.201 115 N HN 1.022 nan 8.380 nan 0.000 0.523 116 N N -0.457 118.257 118.700 0.022 0.000 2.328 116 N HA 0.176 4.916 4.740 -0.001 0.000 0.277 116 N C 0.771 176.283 175.510 0.003 0.000 1.286 116 N CA -0.198 52.852 53.050 0.001 0.000 0.949 116 N CB -0.234 38.241 38.487 -0.020 0.000 1.136 116 N HN 0.451 nan 8.380 nan 0.000 0.550 117 A N -0.764 122.050 122.820 -0.009 0.000 1.933 117 A HA 0.085 4.405 4.320 -0.001 0.000 0.218 117 A C 2.044 179.628 177.584 -0.000 0.000 1.175 117 A CA 2.005 54.040 52.037 -0.004 0.000 0.628 117 A CB -1.392 17.601 19.000 -0.011 0.000 0.814 117 A HN 0.875 nan 8.150 nan 0.000 0.444 118 A N -1.803 121.015 122.820 -0.003 0.000 2.235 118 A HA 0.394 4.714 4.320 -0.001 0.000 0.208 118 A C 1.798 179.383 177.584 0.003 0.000 1.172 118 A CA 1.236 53.273 52.037 -0.000 0.000 0.786 118 A CB -0.990 18.009 19.000 -0.003 0.000 0.804 118 A HN 1.889 nan 8.150 nan 0.000 0.479 119 G N -1.836 106.968 108.800 0.006 0.000 2.159 119 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.256 119 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.256 119 G C 0.126 175.031 174.900 0.008 0.000 0.977 119 G CA 0.156 45.261 45.100 0.008 0.000 0.652 119 G HN 0.785 nan 8.290 nan 0.000 0.531 120 V N 3.311 123.229 119.914 0.007 0.000 2.385 120 V HA 0.412 4.532 4.120 -0.001 0.000 0.269 120 V C -1.243 174.860 176.094 0.015 0.000 1.043 120 V CA -1.486 60.819 62.300 0.008 0.000 0.906 120 V CB 1.418 33.243 31.823 0.003 0.000 0.995 120 V HN 0.220 nan 8.190 nan 0.000 0.467 121 P HA 0.130 nan 4.420 nan 0.000 0.268 121 P C -0.597 176.732 177.300 0.047 0.000 1.205 121 P CA 0.055 63.174 63.100 0.032 0.000 0.771 121 P CB 0.698 32.412 31.700 0.024 0.000 0.858 122 M N 1.608 121.255 119.600 0.078 0.000 2.478 122 M HA 0.499 4.979 4.480 -0.001 0.000 0.327 122 M C 0.637 177.051 176.300 0.191 0.000 1.187 122 M CA -0.890 54.483 55.300 0.122 0.000 1.022 122 M CB 1.871 34.542 32.600 0.117 0.000 1.629 122 M HN 0.317 nan 8.290 nan 0.000 0.461 123 A N 2.655 125.638 122.820 0.272 0.000 2.386 123 A HA 0.480 4.799 4.320 -0.001 0.000 0.248 123 A C -2.380 175.419 177.584 0.358 0.000 1.082 123 A CA -1.240 50.978 52.037 0.302 0.000 0.789 123 A CB -0.782 18.433 19.000 0.359 0.000 1.025 123 A HN 0.432 nan 8.150 nan 0.000 0.490 124 P HA 0.076 nan 4.420 nan 0.000 0.260 124 P C -0.577 176.787 177.300 0.106 0.000 1.172 124 P CA 1.124 64.259 63.100 0.059 0.000 0.760 124 P CB 0.080 31.765 31.700 -0.024 0.000 0.773 125 H N 1.901 120.906 119.070 -0.109 0.000 3.037 125 H HA 0.547 5.102 4.556 -0.001 0.000 0.355 125 H C -1.421 173.786 175.328 -0.202 0.000 1.263 125 H CA -1.084 54.735 56.048 -0.382 0.000 1.129 125 H CB 0.933 30.163 29.762 -0.887 0.000 1.861 125 H HN 0.169 nan 8.280 nan 0.000 0.546 126 I N 2.239 122.664 120.570 -0.242 0.000 2.406 126 I HA 0.159 4.329 4.170 -0.001 0.000 0.290 126 I C -0.388 175.726 176.117 -0.004 0.000 0.999 126 I CA -0.816 60.406 61.300 -0.129 0.000 1.124 126 I CB 1.643 39.554 38.000 -0.148 0.000 1.289 126 I HN 0.400 nan 8.210 nan 0.000 0.441 127 N N 7.733 126.520 118.700 0.146 0.000 2.458 127 N HA 0.483 5.222 4.740 -0.001 0.000 0.270 127 N C -0.700 174.930 175.510 0.201 0.000 1.102 127 N CA -0.002 53.190 53.050 0.237 0.000 0.967 127 N CB 1.958 40.659 38.487 0.357 0.000 1.078 127 N HN 0.435 nan 8.380 nan 0.000 0.471 128 I N 0.776 121.469 120.570 0.205 0.000 2.569 128 I HA 0.238 4.408 4.170 -0.001 0.000 0.296 128 I C -0.117 176.148 176.117 0.247 0.000 1.028 128 I CA -0.592 60.795 61.300 0.145 0.000 1.082 128 I CB 1.984 40.025 38.000 0.068 0.000 1.264 128 I HN 0.220 nan 8.210 nan 0.000 0.429 129 S N 5.487 121.286 115.700 0.164 0.000 2.561 129 S HA 0.596 5.066 4.470 -0.001 0.000 0.303 129 S C -0.934 173.616 174.600 -0.084 0.000 1.110 129 S CA -0.446 57.803 58.200 0.081 0.000 1.034 129 S CB 1.788 65.111 63.200 0.205 0.000 1.010 129 S HN 0.395 nan 8.310 nan 0.000 0.482 130 L N 4.127 125.204 121.223 -0.244 0.000 2.329 130 L HA 0.821 5.161 4.340 -0.001 0.000 0.279 130 L C -1.836 174.856 176.870 -0.296 0.000 1.014 130 L CA -0.179 54.576 54.840 -0.142 0.000 0.814 130 L CB 0.563 42.576 42.059 -0.077 0.000 1.257 130 L HN 0.526 nan 8.230 nan 0.000 0.424 131 F N 3.945 123.947 119.950 0.086 0.000 2.563 131 F HA 0.950 5.476 4.527 -0.001 0.000 0.316 131 F C 0.181 176.043 175.800 0.103 0.000 1.076 131 F CA -0.147 57.927 58.000 0.124 0.000 0.921 131 F CB 2.050 41.191 39.000 0.235 0.000 1.209 131 F HN 0.777 nan 8.300 nan 0.000 0.462 132 A N 1.544 124.505 122.820 0.234 0.000 2.549 132 A HA 0.542 4.862 4.320 -0.001 0.000 0.297 132 A C -1.057 176.552 177.584 0.043 0.000 0.983 132 A CA -1.256 50.851 52.037 0.117 0.000 0.654 132 A CB 0.927 19.989 19.000 0.103 0.000 1.319 132 A HN 0.948 nan 8.150 nan 0.000 0.428 133 R N 0.606 121.103 120.500 -0.006 0.000 2.638 133 R HA 0.414 4.753 4.340 -0.001 0.000 0.268 133 R C 0.994 177.283 176.300 -0.018 0.000 1.006 133 R CA 1.157 57.233 56.100 -0.039 0.000 1.088 133 R CB 0.159 30.406 30.300 -0.089 0.000 0.950 133 R HN 2.610 nan 8.270 nan 0.000 0.419 134 G N 2.627 111.414 108.800 -0.022 0.000 2.217 134 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.246 134 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.246 134 G C 0.116 174.998 174.900 -0.031 0.000 0.990 134 G CA 0.175 45.262 45.100 -0.022 0.000 0.627 134 G HN 0.590 nan 8.290 nan 0.000 0.522 135 I N 1.886 122.440 120.570 -0.027 0.000 2.330 135 I HA 0.266 4.435 4.170 -0.001 0.000 0.286 135 I C 0.932 177.027 176.117 -0.036 0.000 1.025 135 I CA -0.932 60.334 61.300 -0.057 0.000 1.197 135 I CB 1.244 39.200 38.000 -0.074 0.000 1.358 135 I HN -0.057 nan 8.210 nan 0.000 0.467 136 N N 5.326 123.995 118.700 -0.052 0.000 2.244 136 N HA 0.045 4.785 4.740 -0.001 0.000 0.183 136 N C 0.259 175.754 175.510 -0.025 0.000 1.016 136 N CA 1.242 54.273 53.050 -0.031 0.000 0.866 136 N CB 0.683 39.147 38.487 -0.039 0.000 0.980 136 N HN 0.529 nan 8.380 nan 0.000 0.430 137 I N 1.023 121.545 120.570 -0.080 0.000 2.686 137 I HA 0.097 4.267 4.170 -0.001 0.000 0.295 137 I C -0.370 175.599 176.117 -0.246 0.000 1.114 137 I CA -0.933 60.306 61.300 -0.102 0.000 1.038 137 I CB 1.640 39.549 38.000 -0.152 0.000 1.238 137 I HN 0.110 nan 8.210 nan 0.000 0.420 138 H N 6.462 125.305 119.070 -0.377 0.000 2.852 138 H HA 0.221 4.777 4.556 -0.001 0.000 0.362 138 H C -1.355 173.555 175.328 -0.697 0.000 1.122 138 H CA -0.232 55.394 56.048 -0.703 0.000 1.419 138 H CB 0.486 29.398 29.762 -1.416 0.000 1.401 138 H HN 0.478 nan 8.280 nan 0.000 0.609 139 L N 3.202 124.033 121.223 -0.653 0.000 2.295 139 L HA 0.221 4.561 4.340 -0.001 0.000 0.285 139 L C 0.230 176.883 176.870 -0.361 0.000 1.035 139 L CA -0.606 53.857 54.840 -0.629 0.000 0.806 139 L CB 0.906 42.401 42.059 -0.941 0.000 1.214 139 L HN 0.565 nan 8.230 nan 0.000 0.426 140 H N 1.518 120.616 119.070 0.047 0.000 2.459 140 H HA 0.510 5.065 4.556 -0.001 0.000 0.332 140 H C -0.352 175.273 175.328 0.497 0.000 1.094 140 H CA -0.169 56.055 56.048 0.293 0.000 1.224 140 H CB 2.251 32.235 29.762 0.370 0.000 1.449 140 H HN 0.517 nan 8.280 nan 0.000 0.484 141 T N 2.227 117.150 114.554 0.614 0.000 2.754 141 T HA 0.551 4.900 4.350 -0.001 0.000 0.296 141 T C -0.955 174.040 174.700 0.492 0.000 1.205 141 T CA -0.764 61.624 62.100 0.480 0.000 1.009 141 T CB 1.833 70.867 68.868 0.277 0.000 1.368 141 T HN 0.620 nan 8.240 nan 0.000 0.509 142 R N 0.931 121.695 120.500 0.440 0.000 2.744 142 R HA 0.635 4.975 4.340 -0.001 0.000 0.279 142 R C -1.329 174.880 176.300 -0.151 0.000 0.977 142 R CA -0.843 55.349 56.100 0.154 0.000 0.906 142 R CB 2.146 32.538 30.300 0.152 0.000 1.197 142 R HN 0.549 nan 8.270 nan 0.000 0.463 143 L N 2.935 123.855 121.223 -0.505 0.000 2.296 143 L HA 0.520 4.859 4.340 -0.001 0.000 0.286 143 L C -1.469 174.907 176.870 -0.823 0.000 1.023 143 L CA -0.580 53.707 54.840 -0.922 0.000 0.812 143 L CB 0.713 42.089 42.059 -1.138 0.000 1.223 143 L HN 0.580 nan 8.230 nan 0.000 0.421 144 Y N 3.438 123.408 120.300 -0.549 0.000 2.567 144 Y HA 0.534 5.083 4.550 -0.001 0.000 0.333 144 Y C -0.600 174.918 175.900 -0.637 0.000 1.106 144 Y CA -0.337 57.529 58.100 -0.390 0.000 1.157 144 Y CB 1.769 40.177 38.460 -0.087 0.000 1.277 144 Y HN 0.368 nan 8.280 nan 0.000 0.490 145 F N 0.991 120.954 119.950 0.021 0.000 2.436 145 F HA 0.213 4.740 4.527 -0.001 0.000 0.340 145 F C 1.061 176.908 175.800 0.079 0.000 1.113 145 F CA -1.246 56.689 58.000 -0.109 0.000 1.022 145 F CB 0.978 39.752 39.000 -0.377 0.000 1.128 145 F HN 0.568 nan 8.300 nan 0.000 0.466 146 D N 0.498 121.085 120.400 0.313 0.000 2.218 146 D HA -0.206 4.433 4.640 -0.001 0.000 0.204 146 D C 0.751 177.186 176.300 0.225 0.000 0.976 146 D CA 1.260 55.408 54.000 0.247 0.000 0.853 146 D CB -0.531 40.404 40.800 0.224 0.000 0.939 146 D HN 0.593 nan 8.370 nan 0.000 0.481 147 D N -0.164 120.408 120.400 0.287 0.000 2.352 147 D HA -0.009 4.630 4.640 -0.001 0.000 0.236 147 D C 0.310 176.698 176.300 0.147 0.000 1.148 147 D CA -0.052 54.065 54.000 0.196 0.000 0.844 147 D CB -0.132 40.794 40.800 0.209 0.000 0.933 147 D HN 0.160 nan 8.370 nan 0.000 0.507 148 E N -0.057 120.239 120.200 0.159 0.000 2.995 148 E HA 0.282 4.632 4.350 -0.001 0.000 0.203 148 E C 1.241 177.901 176.600 0.100 0.000 0.980 148 E CA -0.204 56.270 56.400 0.122 0.000 1.172 148 E CB 0.924 30.720 29.700 0.161 0.000 1.088 148 E HN 0.279 nan 8.360 nan 0.000 0.463 149 A N 0.959 123.829 122.820 0.083 0.000 1.927 149 A HA -0.322 3.997 4.320 -0.001 0.000 0.220 149 A C 2.146 179.750 177.584 0.033 0.000 1.185 149 A CA 1.736 53.804 52.037 0.052 0.000 0.639 149 A CB -0.300 18.727 19.000 0.046 0.000 0.820 149 A HN 0.253 nan 8.150 nan 0.000 0.451 150 Q N -1.045 118.775 119.800 0.034 0.000 2.002 150 Q HA -0.155 4.185 4.340 -0.001 0.000 0.204 150 Q C 2.537 178.550 176.000 0.022 0.000 0.988 150 Q CA 1.692 57.508 55.803 0.023 0.000 0.843 150 Q CB -0.407 28.343 28.738 0.020 0.000 0.908 150 Q HN 0.709 nan 8.270 nan 0.000 0.420 151 A N 1.355 124.196 122.820 0.036 0.000 1.877 151 A HA -0.237 4.083 4.320 -0.001 0.000 0.216 151 A C 1.756 179.364 177.584 0.039 0.000 1.186 151 A CA 1.738 53.803 52.037 0.046 0.000 0.620 151 A CB -0.690 18.352 19.000 0.070 0.000 0.822 151 A HN 0.335 nan 8.150 nan 0.000 0.443 152 N N 0.639 119.361 118.700 0.037 0.000 2.137 152 N HA -0.154 4.586 4.740 -0.001 0.000 0.190 152 N C 1.761 177.228 175.510 -0.071 0.000 1.017 152 N CA 1.620 54.643 53.050 -0.044 0.000 0.859 152 N CB -0.623 37.835 38.487 -0.049 0.000 1.002 152 N HN 0.502 nan 8.380 nan 0.000 0.428 153 A N 0.753 123.555 122.820 -0.029 0.000 1.972 153 A HA -0.090 4.229 4.320 -0.001 0.000 0.219 153 A C 1.912 179.481 177.584 -0.026 0.000 1.169 153 A CA 1.304 53.324 52.037 -0.028 0.000 0.635 153 A CB -0.157 18.836 19.000 -0.011 0.000 0.810 153 A HN 0.255 nan 8.150 nan 0.000 0.446 154 K N -1.492 118.899 120.400 -0.015 0.000 2.358 154 K HA 0.125 4.445 4.320 -0.001 0.000 0.197 154 K C 0.122 176.716 176.600 -0.010 0.000 1.025 154 K CA -0.289 55.992 56.287 -0.009 0.000 1.104 154 K CB -0.014 32.488 32.500 0.003 0.000 0.855 154 K HN 0.404 nan 8.250 nan 0.000 0.531 155 C N 3.758 123.045 119.300 -0.022 0.000 2.592 155 C HA 0.049 4.509 4.460 -0.001 0.000 0.408 155 C C -0.819 174.153 174.990 -0.030 0.000 1.436 155 C CA -1.653 57.355 59.018 -0.017 0.000 1.595 155 C CB 0.442 28.157 27.740 -0.040 0.000 2.487 155 C HN 0.346 nan 8.230 nan 0.000 0.610 156 P HA -0.085 nan 4.420 nan 0.000 0.219 156 P C 1.516 178.792 177.300 -0.040 0.000 1.150 156 P CA 1.385 64.470 63.100 -0.025 0.000 0.814 156 P CB 0.067 31.755 31.700 -0.021 0.000 0.787 157 V N -0.042 119.838 119.914 -0.056 0.000 2.302 157 V HA -0.148 3.972 4.120 -0.001 0.000 0.243 157 V C 2.604 178.680 176.094 -0.030 0.000 1.036 157 V CA 1.157 63.406 62.300 -0.085 0.000 1.020 157 V CB -1.265 30.450 31.823 -0.180 0.000 0.657 157 V HN -0.012 nan 8.190 nan 0.000 0.453 158 L N 0.870 122.054 121.223 -0.065 0.000 2.079 158 L HA -0.138 4.201 4.340 -0.001 0.000 0.210 158 L C 2.080 178.922 176.870 -0.047 0.000 1.081 158 L CA 1.792 56.567 54.840 -0.108 0.000 0.752 158 L CB -1.108 40.729 42.059 -0.370 0.000 0.896 158 L HN 0.354 nan 8.230 nan 0.000 0.433 159 N N -0.802 117.871 118.700 -0.044 0.000 2.573 159 N HA -0.084 4.655 4.740 -0.001 0.000 0.187 159 N C 1.714 177.224 175.510 0.001 0.000 1.107 159 N CA 0.655 53.691 53.050 -0.023 0.000 0.918 159 N CB 0.042 38.515 38.487 -0.024 0.000 0.966 159 N HN 0.413 nan 8.380 nan 0.000 0.448 160 L N 0.443 121.678 121.223 0.020 0.000 2.341 160 L HA 0.146 4.486 4.340 -0.001 0.000 0.214 160 L C 0.550 177.458 176.870 0.063 0.000 1.115 160 L CA 0.214 55.080 54.840 0.042 0.000 0.820 160 L CB 0.078 42.167 42.059 0.050 0.000 0.944 160 L HN -0.008 nan 8.230 nan 0.000 0.452 161 I N 0.409 121.021 120.570 0.069 0.000 2.436 161 I HA -0.052 4.117 4.170 -0.001 0.000 0.289 161 I C 1.303 177.436 176.117 0.027 0.000 1.083 161 I CA 0.017 61.353 61.300 0.060 0.000 1.372 161 I CB 0.833 38.868 38.000 0.058 0.000 1.408 161 I HN 0.178 nan 8.210 nan 0.000 0.516 162 E N 4.176 124.391 120.200 0.024 0.000 2.021 162 E HA -0.205 4.145 4.350 -0.001 0.000 0.200 162 E C 0.324 176.927 176.600 0.004 0.000 1.015 162 E CA 1.079 57.487 56.400 0.013 0.000 0.824 162 E CB 0.005 29.713 29.700 0.013 0.000 0.762 162 E HN 0.556 nan 8.360 nan 0.000 0.454 163 Q N 0.603 120.403 119.800 0.001 0.000 2.323 163 Q HA 0.068 4.408 4.340 -0.001 0.000 0.257 163 Q C -1.842 174.152 176.000 -0.010 0.000 1.022 163 Q CA -1.747 54.052 55.803 -0.006 0.000 0.919 163 Q CB 0.875 29.608 28.738 -0.009 0.000 1.220 163 Q HN 0.039 nan 8.270 nan 0.000 0.427 164 P HA -0.216 nan 4.420 nan 0.000 0.217 164 P C 0.643 177.933 177.300 -0.018 0.000 1.151 164 P CA 1.427 64.518 63.100 -0.015 0.000 0.849 164 P CB 0.495 32.188 31.700 -0.013 0.000 0.787 165 Q N -0.630 119.160 119.800 -0.017 0.000 2.170 165 Q HA -0.091 4.249 4.340 -0.001 0.000 0.203 165 Q C 2.058 178.043 176.000 -0.025 0.000 0.976 165 Q CA 1.329 57.121 55.803 -0.019 0.000 0.858 165 Q CB -0.874 27.853 28.738 -0.018 0.000 0.907 165 Q HN 0.347 nan 8.270 nan 0.000 0.433 166 R N 0.298 120.781 120.500 -0.029 0.000 2.189 166 R HA 0.084 4.424 4.340 -0.001 0.000 0.218 166 R C 2.085 178.362 176.300 -0.039 0.000 1.074 166 R CA 0.644 56.719 56.100 -0.042 0.000 0.991 166 R CB -0.104 30.167 30.300 -0.048 0.000 0.883 166 R HN 0.228 nan 8.270 nan 0.000 0.457 167 R N 1.090 121.573 120.500 -0.028 0.000 2.115 167 R HA -0.107 4.233 4.340 -0.001 0.000 0.230 167 R C 1.807 178.097 176.300 -0.018 0.000 1.111 167 R CA 1.211 57.293 56.100 -0.031 0.000 0.976 167 R CB -0.065 30.205 30.300 -0.050 0.000 0.870 167 R HN 0.329 nan 8.270 nan 0.000 0.445 168 E N -0.203 119.991 120.200 -0.011 0.000 2.265 168 E HA -0.156 4.194 4.350 -0.001 0.000 0.196 168 E C 1.821 178.441 176.600 0.033 0.000 0.996 168 E CA 1.591 57.997 56.400 0.011 0.000 0.832 168 E CB -0.052 29.651 29.700 0.004 0.000 0.756 168 E HN 0.443 nan 8.360 nan 0.000 0.491 169 T N -0.997 113.562 114.554 0.009 0.000 3.007 169 T HA -0.066 4.284 4.350 -0.001 0.000 0.270 169 T C 1.609 176.379 174.700 0.117 0.000 1.107 169 T CA 0.632 62.732 62.100 0.001 0.000 1.118 169 T CB -0.099 68.720 68.868 -0.082 0.000 0.889 169 T HN 0.108 nan 8.240 nan 0.000 0.506 170 L N -0.097 121.231 121.223 0.175 0.000 2.607 170 L HA 0.458 4.797 4.340 -0.001 0.000 0.228 170 L C 0.314 177.387 176.870 0.339 0.000 1.123 170 L CA -0.124 54.922 54.840 0.343 0.000 0.890 170 L CB -0.044 42.190 42.059 0.292 0.000 1.103 170 L HN 0.268 nan 8.230 nan 0.000 0.468 171 I N 0.977 121.697 120.570 0.250 0.000 2.304 171 I HA 0.257 4.426 4.170 -0.001 0.000 0.291 171 I C 0.662 176.917 176.117 0.230 0.000 1.018 171 I CA -0.241 61.170 61.300 0.186 0.000 1.260 171 I CB 1.322 39.394 38.000 0.119 0.000 1.390 171 I HN -0.045 nan 8.210 nan 0.000 0.475 172 A N 5.320 128.232 122.820 0.155 0.000 2.409 172 A HA 0.592 4.912 4.320 -0.001 0.000 0.262 172 A C 0.438 178.195 177.584 0.288 0.000 1.113 172 A CA -0.546 51.630 52.037 0.232 0.000 0.790 172 A CB 0.176 19.193 19.000 0.027 0.000 1.046 172 A HN 0.723 nan 8.150 nan 0.000 0.496 173 K N 3.022 123.585 120.400 0.272 0.000 2.310 173 K HA 0.348 4.668 4.320 -0.001 0.000 0.290 173 K C 0.274 177.008 176.600 0.224 0.000 1.077 173 K CA -0.339 56.080 56.287 0.220 0.000 0.922 173 K CB 0.130 32.706 32.500 0.127 0.000 1.057 173 K HN 0.894 nan 8.250 nan 0.000 0.479 174 R N 1.227 121.847 120.500 0.200 0.000 2.590 174 R HA 0.390 4.730 4.340 -0.001 0.000 0.274 174 R C 0.202 176.417 176.300 -0.142 0.000 1.061 174 R CA 0.704 56.702 56.100 -0.171 0.000 1.081 174 R CB -0.076 30.092 30.300 -0.219 0.000 0.984 174 R HN 1.018 nan 8.270 nan 0.000 0.448 175 C N 0.493 119.655 119.300 -0.230 0.000 3.258 175 C HA 0.716 5.176 4.460 -0.001 0.000 0.376 175 C C -1.110 173.793 174.990 -0.146 0.000 1.869 175 C CA -1.006 57.936 59.018 -0.128 0.000 1.189 175 C CB 1.349 29.050 27.740 -0.064 0.000 2.230 175 C HN 0.860 nan 8.230 nan 0.000 0.432 176 E N -0.547 119.603 120.200 -0.084 0.000 2.314 176 E HA 0.744 5.093 4.350 -0.001 0.000 0.272 176 E C -1.832 174.745 176.600 -0.038 0.000 0.884 176 E CA -0.455 55.907 56.400 -0.064 0.000 0.753 176 E CB 2.206 31.877 29.700 -0.049 0.000 1.213 176 E HN 0.730 nan 8.360 nan 0.000 0.432 177 V N 4.971 124.872 119.914 -0.023 0.000 2.419 177 V HA 0.283 4.403 4.120 -0.001 0.000 0.287 177 V C -0.957 175.139 176.094 0.004 0.000 1.017 177 V CA -0.652 61.644 62.300 -0.008 0.000 0.844 177 V CB 1.540 33.360 31.823 -0.004 0.000 1.011 177 V HN 0.976 nan 8.190 nan 0.000 0.429 178 D N 3.665 124.066 120.400 0.001 0.000 2.775 178 D HA -0.169 4.470 4.640 -0.001 0.000 0.235 178 D C 1.207 177.507 176.300 0.001 0.000 1.120 178 D CA 1.173 55.175 54.000 0.004 0.000 0.708 178 D CB -1.051 39.757 40.800 0.013 0.000 1.084 178 D HN 1.416 nan 8.370 nan 0.000 0.434 179 G N 0.099 108.895 108.800 -0.006 0.000 2.258 179 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.274 179 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.274 179 G C 0.215 175.110 174.900 -0.009 0.000 1.021 179 G CA 1.206 46.300 45.100 -0.010 0.000 0.798 179 G HN 0.665 nan 8.290 nan 0.000 0.507 180 K N 0.373 120.770 120.400 -0.004 0.000 2.270 180 K HA 0.667 4.987 4.320 -0.001 0.000 0.255 180 K C 0.364 176.959 176.600 -0.009 0.000 0.936 180 K CA -0.450 55.841 56.287 0.006 0.000 0.809 180 K CB 1.010 33.528 32.500 0.031 0.000 1.131 180 K HN -0.000 nan 8.250 nan 0.000 0.427 181 T N 2.605 117.152 114.554 -0.012 0.000 2.867 181 T HA 0.468 4.818 4.350 -0.001 0.000 0.297 181 T C -0.309 174.368 174.700 -0.038 0.000 0.989 181 T CA 0.387 62.451 62.100 -0.060 0.000 1.159 181 T CB 0.365 69.206 68.868 -0.045 0.000 0.928 181 T HN 0.668 nan 8.240 nan 0.000 0.538 182 A N 3.076 125.814 122.820 -0.137 0.000 2.527 182 A HA 0.828 5.148 4.320 -0.001 0.000 0.293 182 A C -1.890 175.588 177.584 -0.176 0.000 1.117 182 A CA -0.914 51.093 52.037 -0.050 0.000 0.723 182 A CB 1.430 20.415 19.000 -0.025 0.000 1.313 182 A HN 0.740 nan 8.150 nan 0.000 0.411 183 Y N -0.391 119.956 120.300 0.078 0.000 2.441 183 Y HA 0.581 5.130 4.550 -0.001 0.000 0.334 183 Y C 0.033 175.965 175.900 0.053 0.000 1.061 183 Y CA -0.500 57.661 58.100 0.103 0.000 1.032 183 Y CB 1.973 40.542 38.460 0.182 0.000 1.266 183 Y HN 0.805 nan 8.280 nan 0.000 0.441 184 R N 3.463 124.083 120.500 0.200 0.000 2.294 184 R HA 0.555 4.894 4.340 -0.001 0.000 0.319 184 R C -1.969 174.458 176.300 0.211 0.000 0.984 184 R CA -0.438 55.721 56.100 0.099 0.000 0.861 184 R CB 0.575 30.891 30.300 0.027 0.000 1.104 184 R HN 0.649 nan 8.270 nan 0.000 0.451 185 F N 4.776 124.731 119.950 0.010 0.000 2.513 185 F HA 0.351 4.877 4.527 -0.001 0.000 0.358 185 F C -1.242 174.663 175.800 0.175 0.000 1.118 185 F CA -1.001 57.071 58.000 0.119 0.000 1.037 185 F CB 1.017 40.135 39.000 0.195 0.000 1.276 185 F HN 0.537 nan 8.300 nan 0.000 0.446 186 D N 6.274 126.509 120.400 -0.274 0.000 2.210 186 D HA 0.423 5.063 4.640 -0.001 0.000 0.249 186 D C -0.163 175.887 176.300 -0.416 0.000 1.078 186 D CA 0.214 54.113 54.000 -0.168 0.000 0.875 186 D CB 2.052 42.878 40.800 0.044 0.000 1.175 186 D HN 0.412 nan 8.370 nan 0.000 0.440 187 I N 2.406 122.885 120.570 -0.152 0.000 2.406 187 I HA 0.312 4.482 4.170 -0.001 0.000 0.290 187 I C 0.136 176.318 176.117 0.109 0.000 0.999 187 I CA -0.741 60.493 61.300 -0.109 0.000 1.124 187 I CB 1.278 39.307 38.000 0.048 0.000 1.289 187 I HN -0.014 nan 8.210 nan 0.000 0.441 188 R N 6.583 127.130 120.500 0.077 0.000 2.337 188 R HA 0.437 4.777 4.340 -0.001 0.000 0.319 188 R C 0.604 177.016 176.300 0.187 0.000 0.954 188 R CA -0.559 55.628 56.100 0.145 0.000 0.840 188 R CB 1.787 32.113 30.300 0.045 0.000 1.164 188 R HN 0.668 nan 8.270 nan 0.000 0.472 189 I N 0.797 121.507 120.570 0.234 0.000 2.286 189 I HA -0.236 3.934 4.170 -0.001 0.000 0.248 189 I C 1.076 177.318 176.117 0.209 0.000 1.115 189 I CA 1.535 62.995 61.300 0.267 0.000 1.392 189 I CB 0.066 38.131 38.000 0.107 0.000 1.065 189 I HN 0.526 nan 8.210 nan 0.000 0.418 190 Q N -0.684 119.188 119.800 0.120 0.000 2.435 190 Q HA 0.462 4.801 4.340 -0.001 0.000 0.282 190 Q C -0.267 175.750 176.000 0.029 0.000 1.020 190 Q CA 0.030 55.874 55.803 0.069 0.000 0.820 190 Q CB 2.090 30.853 28.738 0.042 0.000 1.436 190 Q HN 0.264 nan 8.270 nan 0.000 0.395 191 G N 2.113 110.920 108.800 0.012 0.000 2.488 191 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.237 191 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.237 191 G C -0.605 174.281 174.900 -0.023 0.000 1.209 191 G CA 0.061 45.154 45.100 -0.011 0.000 0.929 191 G HN 0.820 nan 8.290 nan 0.000 0.578 192 E N 1.556 121.733 120.200 -0.040 0.000 2.417 192 E HA 0.389 4.738 4.350 -0.001 0.000 0.261 192 E C 1.373 177.937 176.600 -0.061 0.000 1.000 192 E CA 1.036 57.406 56.400 -0.051 0.000 0.919 192 E CB -0.377 29.286 29.700 -0.062 0.000 0.955 192 E HN 2.431 nan 8.360 nan 0.000 0.455 193 G N 3.798 112.564 108.800 -0.058 0.000 2.153 193 G HA2 -0.381 3.579 3.960 -0.001 0.000 0.252 193 G HA3 -0.381 3.579 3.960 -0.001 0.000 0.252 193 G C 0.118 174.975 174.900 -0.072 0.000 0.994 193 G CA 0.487 45.547 45.100 -0.067 0.000 0.698 193 G HN 0.725 nan 8.290 nan 0.000 0.521 194 E N 1.049 121.215 120.200 -0.056 0.000 2.652 194 E HA 0.219 4.568 4.350 -0.001 0.000 0.255 194 E C 0.732 177.246 176.600 -0.143 0.000 0.952 194 E CA 0.586 56.956 56.400 -0.050 0.000 0.947 194 E CB 0.210 29.902 29.700 -0.014 0.000 0.912 194 E HN 0.278 nan 8.360 nan 0.000 0.489 195 T N 3.419 117.832 114.554 -0.234 0.000 2.916 195 T HA 0.082 4.432 4.350 -0.001 0.000 0.303 195 T C -0.037 174.187 174.700 -0.794 0.000 1.025 195 T CA -0.699 61.105 62.100 -0.494 0.000 1.142 195 T CB 0.904 69.414 68.868 -0.595 0.000 0.947 195 T HN 0.254 nan 8.240 nan 0.000 0.544 196 V N 4.075 123.624 119.914 -0.608 0.000 2.655 196 V HA 0.243 4.363 4.120 -0.001 0.000 0.300 196 V C -0.245 175.270 176.094 -0.964 0.000 1.044 196 V CA 0.208 62.148 62.300 -0.599 0.000 1.095 196 V CB -0.323 31.236 31.823 -0.439 0.000 0.952 196 V HN 0.637 nan 8.190 nan 0.000 0.485 197 F N 3.969 123.697 119.950 -0.369 0.000 2.546 197 F HA 0.734 5.261 4.527 -0.000 0.000 0.320 197 F C -0.244 175.363 175.800 -0.323 0.000 1.076 197 F CA -0.832 56.974 58.000 -0.323 0.000 0.928 197 F CB 1.580 40.492 39.000 -0.147 0.000 1.189 197 F HN 0.252 nan 8.300 nan 0.000 0.465 198 F N 0.386 120.540 119.950 0.340 0.000 2.541 198 F HA 0.546 5.072 4.527 -0.001 0.000 0.331 198 F C -0.333 175.571 175.800 0.174 0.000 1.057 198 F CA -0.983 57.186 58.000 0.281 0.000 0.975 198 F CB 1.263 40.502 39.000 0.400 0.000 1.246 198 F HN 0.259 nan 8.300 nan 0.000 0.484 199 D N 0.530 121.143 120.400 0.355 0.000 2.819 199 D HA 0.627 5.266 4.640 -0.001 0.000 0.232 199 D C -1.233 175.132 176.300 0.109 0.000 1.160 199 D CA -0.219 53.800 54.000 0.032 0.000 0.858 199 D CB 1.713 42.542 40.800 0.048 0.000 1.610 199 D HN 0.311 nan 8.370 nan 0.000 0.481 200 F N 0.000 119.965 119.950 0.024 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.982 58.000 -0.031 0.000 1.383 200 F CB 0.000 38.949 39.000 -0.085 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574