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 1ykp_1_I 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 0.000 177.302 177.300 0.003 0.000 1.155 1 P CA 0.000 63.102 63.100 0.003 0.000 0.800 1 P CB 0.000 31.702 31.700 0.003 0.000 0.726 2 I N 1.468 122.040 120.570 0.003 0.000 2.379 2 I HA 0.159 4.328 4.170 -0.000 0.000 0.290 2 I C 0.386 176.505 176.117 0.003 0.000 1.063 2 I CA -0.161 61.140 61.300 0.003 0.000 1.351 2 I CB 0.283 38.285 38.000 0.004 0.000 1.410 2 I HN 0.266 nan 8.210 nan 0.000 0.505 3 E N 6.210 126.412 120.200 0.002 0.000 2.146 3 E HA 0.333 4.682 4.350 -0.000 0.000 0.282 3 E C -0.298 176.304 176.600 0.002 0.000 0.989 3 E CA -0.888 55.513 56.400 0.002 0.000 0.799 3 E CB 2.170 31.871 29.700 0.002 0.000 1.088 3 E HN 0.255 nan 8.360 nan 0.000 0.397 4 L N 2.092 123.317 121.223 0.003 0.000 2.488 4 L HA 0.315 4.655 4.340 -0.000 0.000 0.249 4 L C 0.544 177.416 176.870 0.002 0.000 1.151 4 L CA -0.581 54.261 54.840 0.003 0.000 0.806 4 L CB 0.202 42.263 42.059 0.004 0.000 1.261 4 L HN 0.457 nan 8.230 nan 0.000 0.484 5 L N 1.332 122.556 121.223 0.002 0.000 2.483 5 L HA 0.177 4.517 4.340 -0.000 0.000 0.276 5 L C -1.834 175.038 176.870 0.002 0.000 1.213 5 L CA -1.464 53.376 54.840 0.001 0.000 0.843 5 L CB -0.304 41.756 42.059 0.001 0.000 1.107 5 L HN 0.488 nan 8.230 nan 0.000 0.487 6 P HA 0.144 nan 4.420 nan 0.000 0.284 6 P C -0.615 176.687 177.300 0.003 0.000 1.253 6 P CA -0.635 62.466 63.100 0.002 0.000 0.800 6 P CB 0.659 32.359 31.700 0.001 0.000 0.961 7 E N 1.323 121.526 120.200 0.005 0.000 2.502 7 E HA 0.001 4.350 4.350 -0.000 0.000 0.261 7 E C -0.418 176.187 176.600 0.008 0.000 0.974 7 E CA 0.187 56.592 56.400 0.008 0.000 0.936 7 E CB 0.270 29.976 29.700 0.011 0.000 0.926 7 E HN 0.375 nan 8.360 nan 0.000 0.459 8 T N 6.542 121.101 114.554 0.009 0.000 2.908 8 T HA 0.092 4.441 4.350 -0.000 0.000 0.301 8 T C -2.138 172.570 174.700 0.013 0.000 1.019 8 T CA -0.876 61.229 62.100 0.008 0.000 1.152 8 T CB 0.444 69.317 68.868 0.008 0.000 0.966 8 T HN 0.411 nan 8.240 nan 0.000 0.540 9 P HA 0.215 nan 4.420 nan 0.000 0.271 9 P C -0.136 177.176 177.300 0.021 0.000 1.218 9 P CA -0.402 62.704 63.100 0.010 0.000 0.780 9 P CB 0.542 32.244 31.700 0.004 0.000 0.901 10 S N 1.961 117.678 115.700 0.027 0.000 2.584 10 S HA 0.165 4.634 4.470 -0.000 0.000 0.270 10 S C -0.510 174.111 174.600 0.035 0.000 1.346 10 S CA -0.168 58.062 58.200 0.051 0.000 1.018 10 S CB -0.133 63.100 63.200 0.054 0.000 0.899 10 S HN 0.315 nan 8.310 nan 0.000 0.542 11 Q N 1.147 120.977 119.800 0.051 0.000 2.377 11 Q HA 0.229 4.569 4.340 -0.000 0.000 0.279 11 Q C -0.557 175.477 176.000 0.056 0.000 1.049 11 Q CA -0.629 55.195 55.803 0.035 0.000 0.825 11 Q CB 1.503 30.253 28.738 0.021 0.000 1.401 11 Q HN 0.798 nan 8.270 nan 0.000 0.404 12 T N -0.004 114.575 114.554 0.041 0.000 2.939 12 T HA 0.126 4.476 4.350 -0.000 0.000 0.319 12 T C 1.041 175.767 174.700 0.044 0.000 1.082 12 T CA 0.878 63.008 62.100 0.050 0.000 1.133 12 T CB 0.420 69.300 68.868 0.020 0.000 1.019 12 T HN 0.638 nan 8.240 nan 0.000 0.548 13 A N 3.498 126.356 122.820 0.064 0.000 2.169 13 A HA 0.532 4.852 4.320 -0.000 0.000 0.212 13 A C 1.401 178.952 177.584 -0.054 0.000 1.153 13 A CA 0.767 52.799 52.037 -0.008 0.000 0.756 13 A CB -1.222 17.771 19.000 -0.012 0.000 0.813 13 A HN 1.975 nan 8.150 nan 0.000 0.471 14 G N -0.865 107.914 108.800 -0.035 0.000 2.814 14 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.677 14 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.677 14 G C -1.322 173.482 174.900 -0.160 0.000 1.429 14 G CA -0.220 44.833 45.100 -0.078 0.000 0.868 14 G HN 0.133 nan 8.290 nan 0.000 0.553 15 P HA -0.027 nan 4.420 nan 0.000 0.221 15 P C 0.822 177.809 177.300 -0.522 0.000 1.150 15 P CA 1.560 64.377 63.100 -0.472 0.000 0.800 15 P CB -0.018 31.198 31.700 -0.806 0.000 0.787 16 Y N -1.185 119.115 120.300 -0.000 0.000 2.532 16 Y HA 0.150 4.700 4.550 -0.001 0.000 0.283 16 Y C 2.272 178.094 175.900 -0.129 0.000 1.181 16 Y CA -0.633 57.457 58.100 -0.017 0.000 1.256 16 Y CB -1.193 37.264 38.460 -0.006 0.000 1.112 16 Y HN -0.245 nan 8.280 nan 0.000 0.521 17 V N 0.540 120.329 119.914 -0.208 0.000 2.363 17 V HA -0.429 3.691 4.120 -0.000 0.000 0.254 17 V C 1.917 177.763 176.094 -0.415 0.000 1.074 17 V CA 2.573 64.654 62.300 -0.365 0.000 1.069 17 V CB -0.292 31.247 31.823 -0.473 0.000 0.659 17 V HN 0.598 nan 8.190 nan 0.000 0.455 18 H N 0.266 119.309 119.070 -0.046 0.000 2.390 18 H HA -0.172 4.384 4.556 -0.000 0.000 0.298 18 H C 2.247 177.547 175.328 -0.048 0.000 1.106 18 H CA 2.304 58.340 56.048 -0.020 0.000 1.297 18 H CB -0.455 29.352 29.762 0.076 0.000 1.375 18 H HN 0.682 nan 8.280 nan 0.000 0.509 19 I N -1.296 119.312 120.570 0.064 0.000 2.361 19 I HA -0.089 4.081 4.170 -0.000 0.000 0.251 19 I C 2.227 178.317 176.117 -0.045 0.000 1.133 19 I CA 1.977 63.290 61.300 0.021 0.000 1.413 19 I CB -0.319 37.700 38.000 0.031 0.000 1.073 19 I HN 0.230 nan 8.210 nan 0.000 0.424 20 G N 0.971 109.710 108.800 -0.101 0.000 2.719 20 G HA2 0.253 4.213 3.960 -0.000 0.000 0.211 20 G HA3 0.253 4.213 3.960 -0.000 0.000 0.211 20 G C 1.445 176.257 174.900 -0.147 0.000 1.140 20 G CA 0.062 45.089 45.100 -0.121 0.000 0.790 20 G HN 0.414 nan 8.290 nan 0.000 0.529 21 L N -0.608 120.484 121.223 -0.218 0.000 3.039 21 L HA 0.469 4.808 4.340 -0.000 0.000 0.269 21 L C 0.809 177.665 176.870 -0.024 0.000 1.169 21 L CA 0.189 54.882 54.840 -0.245 0.000 0.986 21 L CB 0.997 42.633 42.059 -0.705 0.000 1.377 21 L HN 0.162 nan 8.230 nan 0.000 0.575 22 A N 0.003 122.822 122.820 -0.002 0.000 3.300 22 A HA 0.401 4.721 4.320 -0.000 0.000 0.300 22 A C 0.421 177.913 177.584 -0.154 0.000 1.099 22 A CA -0.317 51.715 52.037 -0.007 0.000 0.846 22 A CB 0.301 19.573 19.000 0.453 0.000 1.255 22 A HN 0.030 nan 8.150 nan 0.000 0.519 23 L N 0.561 121.667 121.223 -0.196 0.000 1.990 23 L HA -0.206 4.134 4.340 -0.000 0.000 0.213 23 L C 2.446 179.223 176.870 -0.155 0.000 1.072 23 L CA 2.631 57.387 54.840 -0.140 0.000 0.755 23 L CB -0.532 41.457 42.059 -0.117 0.000 0.889 23 L HN 0.856 nan 8.230 nan 0.000 0.432 24 E N -0.565 119.476 120.200 -0.265 0.000 2.033 24 E HA -0.305 4.045 4.350 -0.000 0.000 0.199 24 E C 2.202 178.711 176.600 -0.151 0.000 1.011 24 E CA 1.520 57.787 56.400 -0.222 0.000 0.815 24 E CB -0.207 29.287 29.700 -0.343 0.000 0.755 24 E HN 0.436 nan 8.360 nan 0.000 0.451 25 A N 0.914 123.615 122.820 -0.198 0.000 1.948 25 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 25 A C 2.284 179.826 177.584 -0.069 0.000 1.177 25 A CA 2.014 53.991 52.037 -0.099 0.000 0.636 25 A CB -0.832 18.130 19.000 -0.062 0.000 0.815 25 A HN 0.441 nan 8.150 nan 0.000 0.449 26 A N -1.493 121.324 122.820 -0.004 0.000 2.252 26 A HA 0.402 4.722 4.320 -0.000 0.000 0.207 26 A C 1.747 179.342 177.584 0.019 0.000 1.194 26 A CA 1.132 53.209 52.037 0.066 0.000 0.809 26 A CB -1.278 17.792 19.000 0.117 0.000 0.814 26 A HN 1.975 nan 8.150 nan 0.000 0.482 27 G N -0.355 108.436 108.800 -0.014 0.000 2.249 27 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.273 27 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.273 27 G C -0.178 174.709 174.900 -0.022 0.000 1.036 27 G CA 0.374 45.464 45.100 -0.017 0.000 0.824 27 G HN 0.523 nan 8.290 nan 0.000 0.504 28 N N 0.480 119.161 118.700 -0.032 0.000 2.443 28 N HA 0.613 5.353 4.740 -0.000 0.000 0.293 28 N C -2.179 173.305 175.510 -0.043 0.000 1.159 28 N CA -1.687 51.342 53.050 -0.034 0.000 0.904 28 N CB 1.399 39.866 38.487 -0.032 0.000 1.214 28 N HN 0.085 nan 8.380 nan 0.000 0.513 29 P HA 0.076 nan 4.420 nan 0.000 0.271 29 P C -0.061 177.213 177.300 -0.043 0.000 1.216 29 P CA -0.117 62.962 63.100 -0.035 0.000 0.771 29 P CB 0.223 31.907 31.700 -0.025 0.000 0.864 30 T N 1.339 115.865 114.554 -0.047 0.000 2.770 30 T HA 0.420 4.770 4.350 -0.000 0.000 0.281 30 T C 0.549 175.234 174.700 -0.026 0.000 0.981 30 T CA -0.644 61.426 62.100 -0.049 0.000 0.955 30 T CB 0.965 69.796 68.868 -0.061 0.000 1.060 30 T HN 0.299 nan 8.240 nan 0.000 0.531 31 R N -0.227 120.263 120.500 -0.017 0.000 2.700 31 R HA 0.356 4.696 4.340 -0.000 0.000 0.253 31 R C 1.078 177.386 176.300 0.013 0.000 1.091 31 R CA -0.865 55.234 56.100 -0.001 0.000 1.104 31 R CB 0.505 30.807 30.300 0.002 0.000 1.202 31 R HN 0.660 nan 8.270 nan 0.000 0.532 32 D N 1.027 121.439 120.400 0.020 0.000 2.104 32 D HA -0.148 4.492 4.640 -0.000 0.000 0.194 32 D C -0.077 176.251 176.300 0.048 0.000 0.994 32 D CA 1.717 55.735 54.000 0.030 0.000 0.830 32 D CB 0.298 41.117 40.800 0.031 0.000 0.959 32 D HN 0.365 nan 8.370 nan 0.000 0.452 33 Q N 0.760 120.596 119.800 0.059 0.000 2.348 33 Q HA 0.291 4.630 4.340 -0.000 0.000 0.265 33 Q C -0.683 175.382 176.000 0.109 0.000 0.998 33 Q CA -0.418 55.443 55.803 0.095 0.000 0.831 33 Q CB 2.091 30.894 28.738 0.108 0.000 1.251 33 Q HN -0.001 nan 8.270 nan 0.000 0.456 34 E N 2.637 122.923 120.200 0.144 0.000 2.222 34 E HA 0.381 4.731 4.350 -0.000 0.000 0.267 34 E C -0.652 176.130 176.600 0.303 0.000 0.884 34 E CA -0.760 55.740 56.400 0.167 0.000 0.764 34 E CB 2.221 31.979 29.700 0.096 0.000 1.169 34 E HN 0.546 nan 8.360 nan 0.000 0.413 35 I N 3.101 123.858 120.570 0.311 0.000 2.308 35 I HA 0.186 4.355 4.170 -0.000 0.000 0.293 35 I C 0.426 176.867 176.117 0.541 0.000 1.078 35 I CA -0.038 61.491 61.300 0.382 0.000 1.292 35 I CB 0.518 38.643 38.000 0.209 0.000 1.423 35 I HN 0.342 nan 8.210 nan 0.000 0.493 36 W N 5.799 127.222 121.300 0.204 0.000 3.663 36 W HA 0.179 4.838 4.660 -0.001 0.000 0.564 36 W C 0.538 177.119 176.519 0.104 0.000 1.623 36 W CA -0.453 56.978 57.345 0.143 0.000 0.872 36 W CB 0.892 30.438 29.460 0.143 0.000 2.791 36 W HN 0.481 nan 8.180 nan 0.000 0.677 37 N N 1.258 119.679 118.700 -0.465 0.000 2.251 37 N HA 0.098 4.838 4.740 -0.000 0.000 0.217 37 N C -0.624 174.859 175.510 -0.046 0.000 1.124 37 N CA 0.089 52.886 53.050 -0.421 0.000 0.843 37 N CB -0.061 37.979 38.487 -0.745 0.000 1.024 37 N HN 0.159 nan 8.380 nan 0.000 0.501 38 R N 0.828 121.364 120.500 0.059 0.000 2.312 38 R HA 0.288 4.628 4.340 -0.000 0.000 0.310 38 R C 0.110 176.437 176.300 0.045 0.000 1.064 38 R CA -0.553 55.611 56.100 0.107 0.000 0.983 38 R CB 1.143 31.496 30.300 0.089 0.000 1.139 38 R HN 0.020 nan 8.270 nan 0.000 0.536 39 L N 1.515 122.741 121.223 0.005 0.000 2.240 39 L HA 0.116 4.456 4.340 -0.000 0.000 0.211 39 L C 0.917 177.710 176.870 -0.128 0.000 1.106 39 L CA 1.168 55.913 54.840 -0.158 0.000 0.793 39 L CB 0.033 41.930 42.059 -0.270 0.000 0.927 39 L HN 0.515 nan 8.230 nan 0.000 0.446 40 A N -0.740 122.152 122.820 0.121 0.000 2.356 40 A HA 0.541 4.861 4.320 -0.000 0.000 0.310 40 A C -0.236 177.452 177.584 0.173 0.000 1.075 40 A CA -0.635 51.543 52.037 0.236 0.000 0.746 40 A CB 0.740 19.816 19.000 0.128 0.000 1.221 40 A HN 0.002 nan 8.150 nan 0.000 0.443 41 K N 2.733 123.235 120.400 0.170 0.000 2.237 41 K HA 0.311 4.630 4.320 -0.000 0.000 0.270 41 K C -1.736 175.000 176.600 0.226 0.000 1.015 41 K CA -1.763 54.611 56.287 0.145 0.000 0.949 41 K CB 0.945 33.501 32.500 0.093 0.000 0.976 41 K HN 0.342 nan 8.250 nan 0.000 0.472 42 P HA -0.284 nan 4.420 nan 0.000 0.222 42 P C 0.031 177.326 177.300 -0.008 0.000 1.157 42 P CA 1.640 64.775 63.100 0.058 0.000 0.905 42 P CB 0.070 31.776 31.700 0.009 0.000 0.792 43 D N -1.677 118.752 120.400 0.048 0.000 2.504 43 D HA 0.162 4.801 4.640 -0.000 0.000 0.243 43 D C 0.132 176.494 176.300 0.103 0.000 1.203 43 D CA -0.123 53.898 54.000 0.035 0.000 0.847 43 D CB -0.212 40.600 40.800 0.021 0.000 0.973 43 D HN 0.078 nan 8.370 nan 0.000 0.490 44 A N 1.508 124.469 122.820 0.235 0.000 2.306 44 A HA 0.580 4.900 4.320 -0.000 0.000 0.330 44 A C -2.462 175.217 177.584 0.157 0.000 1.146 44 A CA -1.498 50.641 52.037 0.170 0.000 0.827 44 A CB 0.716 19.794 19.000 0.129 0.000 1.178 44 A HN 0.027 nan 8.150 nan 0.000 0.490 45 P HA 0.454 nan 4.420 nan 0.000 0.268 45 P C 0.498 177.719 177.300 -0.131 0.000 1.205 45 P CA 1.295 64.366 63.100 -0.048 0.000 0.771 45 P CB 0.668 32.311 31.700 -0.096 0.000 0.858 46 G N 1.327 110.084 108.800 -0.071 0.000 2.422 46 G HA2 -0.116 3.843 3.960 -0.000 0.000 0.607 46 G HA3 -0.116 3.843 3.960 -0.000 0.000 0.607 46 G C -1.162 173.723 174.900 -0.026 0.000 1.270 46 G CA -0.821 44.205 45.100 -0.122 0.000 0.992 46 G HN 0.613 nan 8.290 nan 0.000 0.499 47 E N 0.756 120.904 120.200 -0.088 0.000 2.029 47 E HA 0.190 4.540 4.350 -0.000 0.000 0.276 47 E C 0.216 176.841 176.600 0.042 0.000 1.163 47 E CA -0.316 56.077 56.400 -0.010 0.000 0.909 47 E CB -0.211 29.452 29.700 -0.062 0.000 1.046 47 E HN 0.462 nan 8.360 nan 0.000 0.406 48 H N 5.267 124.319 119.070 -0.029 0.000 2.929 48 H HA 0.129 4.685 4.556 -0.000 0.000 0.317 48 H C 0.448 175.802 175.328 0.043 0.000 1.031 48 H CA 0.161 56.217 56.048 0.012 0.000 1.466 48 H CB 0.304 30.087 29.762 0.035 0.000 1.482 48 H HN 0.472 nan 8.280 nan 0.000 0.561 49 I N 0.891 121.535 120.570 0.123 0.000 2.934 49 I HA 0.431 4.601 4.170 -0.000 0.000 0.306 49 I C -1.343 174.850 176.117 0.128 0.000 1.110 49 I CA -1.426 59.962 61.300 0.146 0.000 1.019 49 I CB 2.338 40.457 38.000 0.198 0.000 1.227 49 I HN 0.266 nan 8.210 nan 0.000 0.434 50 L N 4.930 126.217 121.223 0.106 0.000 2.322 50 L HA 0.674 5.014 4.340 -0.000 0.000 0.281 50 L C -1.492 175.412 176.870 0.056 0.000 1.014 50 L CA -0.240 54.593 54.840 -0.013 0.000 0.815 50 L CB 1.506 43.538 42.059 -0.046 0.000 1.247 50 L HN 0.620 nan 8.230 nan 0.000 0.421 51 L N 6.435 127.684 121.223 0.043 0.000 2.346 51 L HA 0.690 5.029 4.340 -0.000 0.000 0.274 51 L C -1.008 175.841 176.870 -0.034 0.000 1.007 51 L CA -0.986 53.936 54.840 0.136 0.000 0.818 51 L CB 1.850 44.102 42.059 0.322 0.000 1.284 51 L HN 0.561 nan 8.230 nan 0.000 0.424 52 L N 0.595 121.657 121.223 -0.268 0.000 2.469 52 L HA 1.077 5.417 4.340 -0.000 0.000 0.256 52 L C -0.589 175.658 176.870 -1.038 0.000 1.006 52 L CA -0.562 53.854 54.840 -0.706 0.000 0.832 52 L CB 1.131 42.974 42.059 -0.360 0.000 1.421 52 L HN 0.659 nan 8.230 nan 0.000 0.410 53 G N 0.694 108.536 108.800 -1.597 0.000 2.466 53 G HA2 0.513 4.472 3.960 -0.000 0.000 0.291 53 G HA3 0.513 4.472 3.960 -0.000 0.000 0.291 53 G C -1.997 172.438 174.900 -0.775 0.000 1.460 53 G CA -0.608 43.942 45.100 -0.917 0.000 0.791 53 G HN 0.778 nan 8.290 nan 0.000 0.505 54 Q N -1.281 118.367 119.800 -0.254 0.000 2.297 54 Q HA 0.723 5.062 4.340 -0.000 0.000 0.269 54 Q C -0.858 175.131 176.000 -0.018 0.000 1.051 54 Q CA -0.972 54.732 55.803 -0.165 0.000 0.869 54 Q CB 2.995 31.590 28.738 -0.240 0.000 1.346 54 Q HN 0.358 nan 8.270 nan 0.000 0.457 55 V N 1.827 121.655 119.914 -0.143 0.000 2.448 55 V HA 0.404 4.524 4.120 -0.000 0.000 0.295 55 V C -1.350 174.544 176.094 -0.333 0.000 1.025 55 V CA -0.656 61.603 62.300 -0.069 0.000 0.859 55 V CB 0.604 32.467 31.823 0.067 0.000 0.988 55 V HN 0.597 nan 8.190 nan 0.000 0.431 56 Y N 2.577 122.888 120.300 0.017 0.000 2.509 56 Y HA 0.581 5.131 4.550 -0.000 0.000 0.341 56 Y C 0.382 176.287 175.900 0.009 0.000 1.038 56 Y CA -1.013 57.087 58.100 0.000 0.000 1.089 56 Y CB 1.547 39.988 38.460 -0.031 0.000 1.241 56 Y HN 0.809 nan 8.280 nan 0.000 0.468 57 D N -0.367 120.143 120.400 0.183 0.000 2.539 57 D HA 0.260 4.900 4.640 -0.000 0.000 0.280 57 D C 1.358 177.708 176.300 0.082 0.000 1.208 57 D CA -0.407 53.659 54.000 0.110 0.000 1.088 57 D CB 0.108 40.961 40.800 0.087 0.000 1.149 57 D HN 0.617 nan 8.370 nan 0.000 0.596 58 G N -1.239 107.593 108.800 0.052 0.000 2.484 58 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.218 58 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.218 58 G C 1.025 175.915 174.900 -0.017 0.000 1.130 58 G CA 0.116 45.229 45.100 0.020 0.000 0.784 58 G HN 0.418 nan 8.290 nan 0.000 0.543 59 N N 0.565 119.246 118.700 -0.031 0.000 2.398 59 N HA 0.088 4.828 4.740 -0.000 0.000 0.188 59 N C 1.633 176.929 175.510 -0.357 0.000 1.122 59 N CA 0.839 53.805 53.050 -0.140 0.000 0.866 59 N CB 0.331 38.799 38.487 -0.030 0.000 0.970 59 N HN 0.372 nan 8.380 nan 0.000 0.462 60 G N 0.589 109.275 108.800 -0.190 0.000 2.137 60 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.237 60 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.237 60 G C -0.409 174.462 174.900 -0.047 0.000 1.002 60 G CA -0.036 44.989 45.100 -0.125 0.000 0.702 60 G HN 0.530 nan 8.290 nan 0.000 0.515 61 H N -0.892 118.283 119.070 0.174 0.000 2.481 61 H HA 0.597 5.152 4.556 -0.000 0.000 0.339 61 H C 0.965 176.307 175.328 0.022 0.000 1.131 61 H CA -0.895 55.213 56.048 0.100 0.000 1.301 61 H CB 1.062 30.850 29.762 0.044 0.000 1.476 61 H HN 0.193 nan 8.280 nan 0.000 0.529 62 L N 2.701 123.942 121.223 0.029 0.000 2.410 62 L HA 0.091 4.431 4.340 -0.000 0.000 0.273 62 L C -0.224 176.548 176.870 -0.163 0.000 1.152 62 L CA -0.576 54.132 54.840 -0.220 0.000 0.855 62 L CB 0.622 42.521 42.059 -0.267 0.000 1.129 62 L HN 0.370 nan 8.230 nan 0.000 0.463 63 V N 5.240 125.050 119.914 -0.173 0.000 2.356 63 V HA 0.126 4.246 4.120 -0.000 0.000 0.258 63 V C 1.206 177.212 176.094 -0.147 0.000 1.065 63 V CA -0.004 62.227 62.300 -0.114 0.000 0.935 63 V CB 0.420 32.220 31.823 -0.039 0.000 1.061 63 V HN 0.707 nan 8.190 nan 0.000 0.484 64 R N 2.134 122.474 120.500 -0.268 0.000 2.317 64 R HA 0.061 4.401 4.340 -0.000 0.000 0.208 64 R C 0.247 176.439 176.300 -0.180 0.000 0.914 64 R CA 0.436 56.320 56.100 -0.361 0.000 1.060 64 R CB 0.209 29.988 30.300 -0.868 0.000 1.015 64 R HN 0.865 nan 8.270 nan 0.000 0.498 65 D N -0.674 119.717 120.400 -0.015 0.000 2.593 65 D HA 0.002 4.642 4.640 -0.000 0.000 0.241 65 D C -0.303 176.151 176.300 0.257 0.000 1.257 65 D CA -0.416 53.717 54.000 0.221 0.000 0.828 65 D CB 0.290 41.217 40.800 0.211 0.000 1.049 65 D HN -0.121 nan 8.370 nan 0.000 0.490 66 S N -0.086 115.753 115.700 0.230 0.000 2.580 66 S HA 0.503 4.973 4.470 -0.000 0.000 0.274 66 S C -0.399 174.427 174.600 0.378 0.000 1.329 66 S CA -0.915 57.434 58.200 0.248 0.000 1.036 66 S CB 0.903 64.196 63.200 0.155 0.000 0.919 66 S HN 0.262 nan 8.310 nan 0.000 0.515 67 F N 2.026 122.074 119.950 0.163 0.000 2.507 67 F HA 0.711 5.238 4.527 -0.000 0.000 0.325 67 F C -1.710 174.187 175.800 0.161 0.000 1.116 67 F CA -1.386 56.715 58.000 0.169 0.000 0.930 67 F CB 0.970 40.029 39.000 0.098 0.000 1.146 67 F HN 0.473 nan 8.300 nan 0.000 0.447 68 L N 4.988 125.715 121.223 -0.827 0.000 2.346 68 L HA 0.527 4.867 4.340 -0.000 0.000 0.274 68 L C -0.673 175.746 176.870 -0.751 0.000 1.007 68 L CA -0.512 53.944 54.840 -0.640 0.000 0.818 68 L CB 2.067 43.738 42.059 -0.646 0.000 1.284 68 L HN 0.559 nan 8.230 nan 0.000 0.424 69 E N 1.409 121.411 120.200 -0.330 0.000 2.212 69 E HA 0.695 5.045 4.350 -0.000 0.000 0.268 69 E C -1.248 175.239 176.600 -0.188 0.000 0.902 69 E CA -0.820 55.413 56.400 -0.279 0.000 0.779 69 E CB 2.856 32.615 29.700 0.099 0.000 1.172 69 E HN 0.417 nan 8.360 nan 0.000 0.409 70 V N -0.158 119.573 119.914 -0.306 0.000 2.735 70 V HA 0.631 4.751 4.120 -0.000 0.000 0.310 70 V C -1.089 175.085 176.094 0.133 0.000 1.061 70 V CA -0.888 61.354 62.300 -0.095 0.000 0.913 70 V CB 1.935 33.653 31.823 -0.175 0.000 1.005 70 V HN 0.804 nan 8.190 nan 0.000 0.428 71 W N 6.111 127.433 121.300 0.038 0.000 2.830 71 W HA 0.691 5.351 4.660 0.000 0.000 0.335 71 W C -1.399 175.243 176.519 0.205 0.000 1.043 71 W CA -0.489 56.967 57.345 0.186 0.000 1.239 71 W CB 2.093 31.699 29.460 0.243 0.000 1.378 71 W HN 1.004 nan 8.180 nan 0.000 0.456 72 Q N 3.928 123.622 119.800 -0.177 0.000 2.418 72 Q HA 0.749 5.089 4.340 -0.000 0.000 0.282 72 Q C -1.240 174.368 176.000 -0.653 0.000 1.044 72 Q CA -0.956 54.673 55.803 -0.290 0.000 0.813 72 Q CB 2.035 30.683 28.738 -0.150 0.000 1.428 72 Q HN 0.389 nan 8.270 nan 0.000 0.402 73 A N 1.607 123.818 122.820 -1.015 0.000 2.366 73 A HA 0.372 4.692 4.320 -0.000 0.000 0.249 73 A C -0.162 177.142 177.584 -0.467 0.000 1.084 73 A CA 0.128 51.528 52.037 -1.062 0.000 0.794 73 A CB -0.059 18.333 19.000 -1.014 0.000 1.034 73 A HN 0.884 nan 8.150 nan 0.000 0.491 74 D N 0.337 120.503 120.400 -0.390 0.000 2.414 74 D HA 0.352 4.992 4.640 -0.000 0.000 0.259 74 D C 1.119 177.101 176.300 -0.531 0.000 1.269 74 D CA 0.184 53.791 54.000 -0.656 0.000 1.028 74 D CB 0.221 40.654 40.800 -0.612 0.000 1.093 74 D HN 0.462 nan 8.370 nan 0.000 0.545 75 A N -0.321 122.165 122.820 -0.558 0.000 2.070 75 A HA -0.178 4.141 4.320 -0.000 0.000 0.220 75 A C 1.315 178.740 177.584 -0.266 0.000 1.159 75 A CA 0.995 52.806 52.037 -0.377 0.000 0.656 75 A CB -0.698 18.096 19.000 -0.342 0.000 0.800 75 A HN 0.574 nan 8.150 nan 0.000 0.453 76 N N -0.599 117.953 118.700 -0.246 0.000 2.268 76 N HA 0.196 4.935 4.740 -0.000 0.000 0.204 76 N C 0.920 176.328 175.510 -0.170 0.000 1.124 76 N CA 0.813 53.759 53.050 -0.175 0.000 0.838 76 N CB 0.444 38.853 38.487 -0.129 0.000 0.994 76 N HN 0.592 nan 8.380 nan 0.000 0.489 77 G N 1.118 109.779 108.800 -0.231 0.000 2.160 77 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.244 77 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.244 77 G C -0.384 174.371 174.900 -0.241 0.000 1.022 77 G CA -0.166 44.793 45.100 -0.236 0.000 0.741 77 G HN 0.391 nan 8.290 nan 0.000 0.508 78 E N -0.781 119.262 120.200 -0.263 0.000 2.191 78 E HA 0.453 4.803 4.350 -0.000 0.000 0.274 78 E C -0.840 175.576 176.600 -0.308 0.000 0.948 78 E CA -0.953 55.332 56.400 -0.191 0.000 0.802 78 E CB 1.285 30.933 29.700 -0.087 0.000 1.137 78 E HN 0.265 nan 8.360 nan 0.000 0.397 79 Y N 2.032 122.282 120.300 -0.083 0.000 2.539 79 Y HA 0.008 4.558 4.550 -0.000 0.000 0.352 79 Y C 0.450 176.325 175.900 -0.041 0.000 1.004 79 Y CA -0.317 57.683 58.100 -0.166 0.000 1.278 79 Y CB 0.620 39.013 38.460 -0.112 0.000 1.136 79 Y HN 0.175 nan 8.280 nan 0.000 0.528 80 Q N 4.255 124.077 119.800 0.037 0.000 2.402 80 Q HA -0.008 4.332 4.340 -0.000 0.000 0.238 80 Q C 0.676 176.826 176.000 0.250 0.000 1.126 80 Q CA -0.048 55.832 55.803 0.129 0.000 0.904 80 Q CB 0.526 29.340 28.738 0.127 0.000 1.357 80 Q HN 0.798 nan 8.270 nan 0.000 0.491 81 D N 0.727 121.328 120.400 0.336 0.000 2.234 81 D HA -0.077 4.563 4.640 -0.000 0.000 0.205 81 D C 0.189 176.662 176.300 0.289 0.000 0.962 81 D CA 0.202 54.467 54.000 0.442 0.000 0.855 81 D CB 0.144 41.165 40.800 0.368 0.000 0.951 81 D HN 0.294 nan 8.370 nan 0.000 0.500 82 A N 0.764 123.703 122.820 0.198 0.000 2.655 82 A HA 0.162 4.482 4.320 -0.000 0.000 0.297 82 A C -0.586 177.105 177.584 0.177 0.000 1.461 82 A CA -0.446 51.682 52.037 0.153 0.000 1.146 82 A CB -1.307 17.754 19.000 0.102 0.000 1.108 82 A HN 0.310 nan 8.150 nan 0.000 0.550 83 Y N 3.209 123.559 120.300 0.084 0.000 2.497 83 Y HA 0.286 4.836 4.550 -0.000 0.000 0.334 83 Y C 0.373 176.314 175.900 0.070 0.000 1.199 83 Y CA 1.046 59.200 58.100 0.090 0.000 1.425 83 Y CB 0.449 38.962 38.460 0.089 0.000 1.291 83 Y HN 0.722 nan 8.280 nan 0.000 0.562 84 N N 5.075 123.593 118.700 -0.303 0.000 2.635 84 N HA 0.081 4.821 4.740 -0.000 0.000 0.260 84 N C -0.421 174.918 175.510 -0.285 0.000 1.078 84 N CA -0.508 52.462 53.050 -0.133 0.000 1.012 84 N CB 1.111 39.562 38.487 -0.061 0.000 1.677 84 N HN 0.847 nan 8.380 nan 0.000 0.514 85 L N 1.736 122.894 121.223 -0.109 0.000 2.376 85 L HA 0.018 4.358 4.340 -0.000 0.000 0.219 85 L C 1.343 178.172 176.870 -0.068 0.000 1.133 85 L CA 1.116 55.903 54.840 -0.089 0.000 0.816 85 L CB 0.132 42.212 42.059 0.034 0.000 0.933 85 L HN 0.619 nan 8.230 nan 0.000 0.449 86 E N -0.883 119.285 120.200 -0.052 0.000 2.400 86 E HA -0.005 4.345 4.350 -0.000 0.000 0.195 86 E C 0.407 176.991 176.600 -0.025 0.000 1.012 86 E CA -0.357 56.028 56.400 -0.024 0.000 0.875 86 E CB 0.393 30.091 29.700 -0.003 0.000 0.859 86 E HN 0.380 nan 8.360 nan 0.000 0.498 87 N N 0.467 119.135 118.700 -0.053 0.000 2.239 87 N HA -0.119 4.621 4.740 -0.000 0.000 0.225 87 N C 0.715 176.226 175.510 0.002 0.000 1.283 87 N CA 0.609 53.643 53.050 -0.027 0.000 0.868 87 N CB 0.514 38.968 38.487 -0.056 0.000 1.098 87 N HN 0.084 nan 8.380 nan 0.000 0.436 88 A N 0.682 123.531 122.820 0.048 0.000 1.873 88 A HA -0.029 4.291 4.320 -0.000 0.000 0.215 88 A C 0.480 178.158 177.584 0.157 0.000 1.186 88 A CA 1.162 53.251 52.037 0.087 0.000 0.616 88 A CB -0.139 18.914 19.000 0.088 0.000 0.823 88 A HN 0.543 nan 8.150 nan 0.000 0.442 89 F N -0.072 119.848 119.950 -0.050 0.000 2.556 89 F HA 0.539 5.066 4.527 -0.000 0.000 0.314 89 F C -1.162 174.597 175.800 -0.069 0.000 1.106 89 F CA -1.466 56.492 58.000 -0.069 0.000 0.911 89 F CB 1.570 40.515 39.000 -0.091 0.000 1.190 89 F HN -0.002 nan 8.300 nan 0.000 0.448 90 N N 2.564 120.759 118.700 -0.842 0.000 2.269 90 N HA 0.229 4.968 4.740 -0.000 0.000 0.304 90 N C -0.160 174.811 175.510 -0.899 0.000 1.072 90 N CA -0.385 52.308 53.050 -0.594 0.000 0.802 90 N CB 2.194 40.452 38.487 -0.382 0.000 1.348 90 N HN 0.521 nan 8.380 nan 0.000 0.484 91 S N 0.533 116.023 115.700 -0.350 0.000 2.562 91 S HA 0.105 4.575 4.470 -0.000 0.000 0.221 91 S C 0.108 174.736 174.600 0.047 0.000 0.975 91 S CA 0.245 58.225 58.200 -0.367 0.000 0.918 91 S CB -0.123 62.675 63.200 -0.670 0.000 0.772 91 S HN 0.529 nan 8.310 nan 0.000 0.531 92 F N 0.473 120.562 119.950 0.233 0.000 2.561 92 F HA 0.732 5.259 4.527 -0.000 0.000 0.321 92 F C 0.147 176.089 175.800 0.237 0.000 1.065 92 F CA -0.186 58.051 58.000 0.394 0.000 0.934 92 F CB 1.528 40.855 39.000 0.545 0.000 1.215 92 F HN 0.025 nan 8.300 nan 0.000 0.471 93 G N 3.656 111.903 108.800 -0.921 0.000 2.451 93 G HA2 0.536 4.496 3.960 -0.000 0.000 0.292 93 G HA3 0.536 4.496 3.960 -0.000 0.000 0.292 93 G C -2.208 172.186 174.900 -0.843 0.000 1.427 93 G CA -1.215 43.495 45.100 -0.649 0.000 0.792 93 G HN 0.664 nan 8.290 nan 0.000 0.498 94 R N -0.728 119.456 120.500 -0.527 0.000 2.837 94 R HA 0.882 5.222 4.340 -0.000 0.000 0.271 94 R C -0.975 174.861 176.300 -0.774 0.000 0.993 94 R CA -0.735 55.042 56.100 -0.539 0.000 0.931 94 R CB 1.821 32.069 30.300 -0.086 0.000 1.206 94 R HN 0.786 nan 8.270 nan 0.000 0.474 95 T N -1.097 112.967 114.554 -0.816 0.000 2.731 95 T HA 0.788 5.137 4.350 -0.000 0.000 0.300 95 T C -1.805 172.705 174.700 -0.318 0.000 1.283 95 T CA -0.221 61.323 62.100 -0.927 0.000 1.005 95 T CB 1.973 70.518 68.868 -0.538 0.000 1.420 95 T HN 0.795 nan 8.240 nan 0.000 0.503 96 A N 0.947 123.823 122.820 0.093 0.000 2.612 96 A HA 0.773 5.093 4.320 -0.000 0.000 0.293 96 A C -0.344 177.462 177.584 0.369 0.000 1.075 96 A CA -0.328 51.931 52.037 0.370 0.000 0.680 96 A CB 1.178 20.614 19.000 0.728 0.000 1.279 96 A HN 1.287 nan 8.150 nan 0.000 0.411 97 T N -0.423 114.335 114.554 0.340 0.000 2.795 97 T HA 0.697 5.047 4.350 -0.000 0.000 0.282 97 T C 0.232 175.025 174.700 0.154 0.000 0.980 97 T CA 0.245 62.488 62.100 0.238 0.000 1.012 97 T CB 1.038 70.019 68.868 0.188 0.000 0.936 97 T HN 1.663 nan 8.240 nan 0.000 0.457 98 T N -0.028 114.580 114.554 0.091 0.000 2.927 98 T HA 0.536 4.886 4.350 -0.000 0.000 0.286 98 T C 0.560 175.321 174.700 0.101 0.000 1.040 98 T CA -1.035 61.101 62.100 0.061 0.000 1.010 98 T CB 0.879 69.758 68.868 0.017 0.000 1.177 98 T HN 0.402 nan 8.240 nan 0.000 0.546 99 F N 0.634 120.592 119.950 0.013 0.000 2.365 99 F HA 0.018 4.544 4.527 -0.001 0.000 0.300 99 F C 2.196 178.009 175.800 0.021 0.000 1.090 99 F CA 0.992 59.005 58.000 0.022 0.000 1.408 99 F CB 0.022 39.036 39.000 0.023 0.000 1.060 99 F HN 0.603 nan 8.300 nan 0.000 0.534 100 D N 0.001 120.520 120.400 0.198 0.000 2.197 100 D HA 0.051 4.691 4.640 -0.000 0.000 0.212 100 D C 1.206 177.559 176.300 0.088 0.000 0.963 100 D CA 0.794 54.867 54.000 0.122 0.000 0.864 100 D CB -0.220 40.641 40.800 0.102 0.000 1.009 100 D HN 0.125 nan 8.370 nan 0.000 0.479 101 A N 1.339 124.212 122.820 0.088 0.000 3.095 101 A HA 0.483 4.802 4.320 -0.000 0.000 0.301 101 A C 1.473 179.085 177.584 0.048 0.000 1.432 101 A CA -0.163 51.921 52.037 0.077 0.000 1.140 101 A CB -0.086 18.986 19.000 0.120 0.000 1.174 101 A HN 0.165 nan 8.150 nan 0.000 0.546 102 G N 0.248 109.048 108.800 -0.001 0.000 2.516 102 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.221 102 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.221 102 G C 0.584 175.447 174.900 -0.061 0.000 1.107 102 G CA 0.793 45.857 45.100 -0.060 0.000 0.747 102 G HN 0.650 nan 8.290 nan 0.000 0.567 103 E N -0.472 119.706 120.200 -0.037 0.000 2.244 103 E HA 0.456 4.806 4.350 -0.000 0.000 0.266 103 E C -0.309 176.288 176.600 -0.004 0.000 0.914 103 E CA -1.253 55.088 56.400 -0.098 0.000 0.794 103 E CB 1.261 30.886 29.700 -0.125 0.000 1.210 103 E HN 0.349 nan 8.360 nan 0.000 0.414 104 W N 1.396 122.701 121.300 0.008 0.000 2.576 104 W HA 0.641 5.301 4.660 -0.000 0.000 0.360 104 W C -0.802 175.707 176.519 -0.016 0.000 1.109 104 W CA -0.898 56.449 57.345 0.003 0.000 1.237 104 W CB 0.657 30.106 29.460 -0.019 0.000 1.369 104 W HN 0.523 nan 8.180 nan 0.000 0.609 105 T N -0.126 114.586 114.554 0.264 0.000 2.909 105 T HA 0.693 5.042 4.350 -0.000 0.000 0.299 105 T C -1.684 173.081 174.700 0.108 0.000 1.073 105 T CA -0.771 61.401 62.100 0.120 0.000 0.999 105 T CB 2.262 71.125 68.868 -0.009 0.000 1.098 105 T HN 0.599 nan 8.240 nan 0.000 0.477 106 L N 1.748 122.982 121.223 0.018 0.000 2.445 106 L HA 0.594 4.934 4.340 -0.000 0.000 0.262 106 L C -1.404 175.359 176.870 -0.178 0.000 0.974 106 L CA -0.514 54.306 54.840 -0.033 0.000 0.822 106 L CB 2.093 44.207 42.059 0.092 0.000 1.339 106 L HN 0.864 nan 8.230 nan 0.000 0.409 107 H N 3.057 122.152 119.070 0.042 0.000 2.587 107 H HA 0.547 5.103 4.556 -0.000 0.000 0.325 107 H C -0.799 174.565 175.328 0.059 0.000 1.012 107 H CA -0.236 55.855 56.048 0.071 0.000 1.213 107 H CB 1.988 31.795 29.762 0.075 0.000 1.431 107 H HN 0.708 nan 8.280 nan 0.000 0.492 108 T N 1.638 116.265 114.554 0.122 0.000 2.618 108 T HA 0.492 4.842 4.350 -0.000 0.000 0.293 108 T C -0.857 173.842 174.700 -0.002 0.000 1.093 108 T CA -0.442 61.727 62.100 0.114 0.000 1.061 108 T CB 1.118 70.053 68.868 0.113 0.000 1.498 108 T HN 0.343 nan 8.240 nan 0.000 0.494 109 V N 0.343 120.222 119.914 -0.058 0.000 2.994 109 V HA 0.735 4.855 4.120 -0.000 0.000 0.318 109 V C -0.135 175.811 176.094 -0.247 0.000 1.085 109 V CA -1.095 61.034 62.300 -0.285 0.000 0.998 109 V CB 1.418 32.926 31.823 -0.525 0.000 1.063 109 V HN 1.014 nan 8.190 nan 0.000 0.447 110 K N 3.866 124.088 120.400 -0.297 0.000 2.379 110 K HA 0.345 4.664 4.320 -0.000 0.000 0.284 110 K C -2.299 174.062 176.600 -0.398 0.000 1.044 110 K CA -1.293 54.726 56.287 -0.446 0.000 0.974 110 K CB 0.846 32.999 32.500 -0.579 0.000 0.962 110 K HN 0.711 nan 8.250 nan 0.000 0.474 111 P HA 0.056 nan 4.420 nan 0.000 0.271 111 P C -0.085 177.034 177.300 -0.301 0.000 1.216 111 P CA -0.260 62.645 63.100 -0.326 0.000 0.776 111 P CB 1.048 32.580 31.700 -0.279 0.000 0.881 112 G N 1.739 110.358 108.800 -0.303 0.000 2.621 112 G HA2 0.318 4.278 3.960 -0.000 0.000 0.271 112 G HA3 0.318 4.278 3.960 -0.000 0.000 0.271 112 G C -0.395 174.393 174.900 -0.186 0.000 1.236 112 G CA -0.567 44.396 45.100 -0.227 0.000 0.958 112 G HN 0.386 nan 8.290 nan 0.000 0.512 113 V N -0.148 119.696 119.914 -0.115 0.000 2.649 113 V HA 0.425 4.545 4.120 -0.000 0.000 0.292 113 V C 0.508 176.575 176.094 -0.045 0.000 1.055 113 V CA -0.208 62.061 62.300 -0.052 0.000 1.023 113 V CB 1.148 32.960 31.823 -0.018 0.000 0.992 113 V HN 0.721 nan 8.190 nan 0.000 0.480 114 V N 2.105 122.028 119.914 0.015 0.000 2.876 114 V HA 0.688 4.808 4.120 -0.000 0.000 0.312 114 V C -0.510 175.629 176.094 0.076 0.000 1.085 114 V CA -1.227 61.103 62.300 0.049 0.000 0.945 114 V CB 2.160 34.050 31.823 0.112 0.000 1.017 114 V HN 0.703 nan 8.190 nan 0.000 0.428 115 N N 3.472 122.207 118.700 0.059 0.000 2.518 115 N HA 0.342 5.081 4.740 -0.000 0.000 0.283 115 N C 0.025 175.562 175.510 0.045 0.000 1.119 115 N CA -0.270 52.807 53.050 0.046 0.000 0.983 115 N CB 0.778 39.283 38.487 0.030 0.000 1.139 115 N HN 1.038 nan 8.380 nan 0.000 0.465 116 N N 0.545 119.262 118.700 0.028 0.000 2.285 116 N HA 0.130 4.870 4.740 -0.000 0.000 0.262 116 N C 0.795 176.308 175.510 0.005 0.000 1.299 116 N CA -0.089 52.965 53.050 0.007 0.000 0.930 116 N CB -0.095 38.384 38.487 -0.015 0.000 1.157 116 N HN 0.398 nan 8.380 nan 0.000 0.532 117 A N -0.411 122.405 122.820 -0.006 0.000 1.902 117 A HA 0.024 4.344 4.320 -0.000 0.000 0.217 117 A C 2.148 179.732 177.584 0.002 0.000 1.181 117 A CA 2.309 54.344 52.037 -0.003 0.000 0.623 117 A CB -1.501 17.494 19.000 -0.009 0.000 0.818 117 A HN 0.909 nan 8.150 nan 0.000 0.443 118 A N -2.088 120.732 122.820 -0.000 0.000 2.216 118 A HA 0.346 4.666 4.320 -0.000 0.000 0.214 118 A C 1.928 179.515 177.584 0.005 0.000 1.160 118 A CA 1.515 53.553 52.037 0.002 0.000 0.725 118 A CB -0.883 18.117 19.000 0.001 0.000 0.784 118 A HN 1.927 nan 8.150 nan 0.000 0.472 119 G N -2.452 106.353 108.800 0.007 0.000 2.195 119 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.224 119 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.224 119 G C 0.146 175.052 174.900 0.011 0.000 0.990 119 G CA -0.011 45.095 45.100 0.010 0.000 0.639 119 G HN 0.794 nan 8.290 nan 0.000 0.514 120 V N 3.785 123.705 119.914 0.010 0.000 2.488 120 V HA 0.425 4.545 4.120 -0.000 0.000 0.277 120 V C -1.128 174.977 176.094 0.019 0.000 1.046 120 V CA -1.190 61.116 62.300 0.011 0.000 0.986 120 V CB 1.244 33.071 31.823 0.006 0.000 0.989 120 V HN 0.280 nan 8.190 nan 0.000 0.475 121 P HA 0.195 nan 4.420 nan 0.000 0.271 121 P C -0.638 176.694 177.300 0.054 0.000 1.216 121 P CA -0.177 62.946 63.100 0.038 0.000 0.776 121 P CB 0.901 32.619 31.700 0.029 0.000 0.881 122 M N 1.727 121.380 119.600 0.088 0.000 2.528 122 M HA 0.503 4.983 4.480 -0.000 0.000 0.318 122 M C 0.697 177.115 176.300 0.196 0.000 1.195 122 M CA -0.849 54.524 55.300 0.123 0.000 1.000 122 M CB 1.729 34.402 32.600 0.121 0.000 1.615 122 M HN 0.344 nan 8.290 nan 0.000 0.469 123 A N 1.905 124.897 122.820 0.286 0.000 2.366 123 A HA 0.478 4.797 4.320 -0.000 0.000 0.249 123 A C -2.458 175.370 177.584 0.406 0.000 1.084 123 A CA -1.301 50.939 52.037 0.339 0.000 0.794 123 A CB -0.740 18.468 19.000 0.347 0.000 1.034 123 A HN 0.442 nan 8.150 nan 0.000 0.491 124 P HA 0.105 nan 4.420 nan 0.000 0.260 124 P C -0.657 176.777 177.300 0.224 0.000 1.185 124 P CA 1.016 64.227 63.100 0.186 0.000 0.763 124 P CB 0.135 31.898 31.700 0.105 0.000 0.776 125 H N 2.488 121.479 119.070 -0.131 0.000 2.985 125 H HA 0.575 5.131 4.556 -0.000 0.000 0.360 125 H C -1.239 173.927 175.328 -0.271 0.000 1.221 125 H CA -1.093 54.671 56.048 -0.474 0.000 1.121 125 H CB 1.059 30.218 29.762 -1.005 0.000 1.854 125 H HN 0.160 nan 8.280 nan 0.000 0.551 126 I N 1.670 122.068 120.570 -0.287 0.000 2.530 126 I HA 0.168 4.338 4.170 -0.000 0.000 0.297 126 I C -0.348 175.740 176.117 -0.048 0.000 1.011 126 I CA -0.944 60.255 61.300 -0.169 0.000 1.107 126 I CB 1.802 39.707 38.000 -0.158 0.000 1.285 126 I HN 0.436 nan 8.210 nan 0.000 0.436 127 N N 7.113 125.873 118.700 0.101 0.000 2.419 127 N HA 0.470 5.210 4.740 -0.000 0.000 0.264 127 N C -0.802 174.820 175.510 0.186 0.000 1.031 127 N CA -0.175 52.995 53.050 0.200 0.000 0.951 127 N CB 1.885 40.558 38.487 0.310 0.000 1.101 127 N HN 0.393 nan 8.380 nan 0.000 0.488 128 I N 1.013 121.699 120.570 0.192 0.000 2.441 128 I HA 0.197 4.367 4.170 -0.000 0.000 0.295 128 I C 0.087 176.346 176.117 0.236 0.000 0.994 128 I CA -0.470 60.914 61.300 0.140 0.000 1.144 128 I CB 1.587 39.641 38.000 0.089 0.000 1.314 128 I HN 0.208 nan 8.210 nan 0.000 0.445 129 S N 6.348 122.138 115.700 0.149 0.000 2.530 129 S HA 0.501 4.971 4.470 -0.000 0.000 0.322 129 S C -0.727 173.782 174.600 -0.152 0.000 1.085 129 S CA -0.451 57.793 58.200 0.074 0.000 1.096 129 S CB 1.292 64.582 63.200 0.150 0.000 0.988 129 S HN 0.376 nan 8.310 nan 0.000 0.466 130 L N 4.809 125.865 121.223 -0.277 0.000 2.282 130 L HA 0.759 5.099 4.340 -0.000 0.000 0.288 130 L C -1.617 175.010 176.870 -0.405 0.000 1.033 130 L CA -0.011 54.687 54.840 -0.237 0.000 0.807 130 L CB 0.116 42.121 42.059 -0.091 0.000 1.209 130 L HN 0.479 nan 8.230 nan 0.000 0.423 131 F N 3.954 123.951 119.950 0.078 0.000 2.593 131 F HA 0.950 5.477 4.527 -0.001 0.000 0.320 131 F C 0.223 176.085 175.800 0.103 0.000 1.060 131 F CA -0.141 57.932 58.000 0.122 0.000 0.940 131 F CB 2.051 41.197 39.000 0.244 0.000 1.268 131 F HN 0.750 nan 8.300 nan 0.000 0.475 132 A N 1.192 124.155 122.820 0.237 0.000 2.583 132 A HA 0.492 4.812 4.320 -0.000 0.000 0.300 132 A C -1.060 176.560 177.584 0.060 0.000 0.966 132 A CA -1.230 50.882 52.037 0.125 0.000 0.673 132 A CB 0.867 19.920 19.000 0.088 0.000 1.297 132 A HN 0.917 nan 8.150 nan 0.000 0.418 133 R N 0.853 121.365 120.500 0.021 0.000 2.698 133 R HA 0.426 4.766 4.340 -0.000 0.000 0.266 133 R C 0.991 177.293 176.300 0.002 0.000 1.026 133 R CA 0.997 57.094 56.100 -0.005 0.000 1.102 133 R CB 0.188 30.467 30.300 -0.036 0.000 0.978 133 R HN 2.618 nan 8.270 nan 0.000 0.436 134 G N 2.347 111.145 108.800 -0.003 0.000 2.205 134 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.261 134 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.261 134 G C 0.119 175.008 174.900 -0.020 0.000 0.980 134 G CA 0.336 45.432 45.100 -0.007 0.000 0.632 134 G HN 0.606 nan 8.290 nan 0.000 0.533 135 I N 1.891 122.450 120.570 -0.018 0.000 2.306 135 I HA 0.251 4.420 4.170 -0.000 0.000 0.288 135 I C 1.108 177.204 176.117 -0.035 0.000 1.036 135 I CA -0.945 60.325 61.300 -0.050 0.000 1.221 135 I CB 1.078 39.034 38.000 -0.074 0.000 1.385 135 I HN -0.018 nan 8.210 nan 0.000 0.472 136 N N 5.689 124.356 118.700 -0.055 0.000 2.171 136 N HA 0.041 4.781 4.740 -0.000 0.000 0.184 136 N C 0.419 175.911 175.510 -0.029 0.000 1.021 136 N CA 1.231 54.261 53.050 -0.033 0.000 0.854 136 N CB 0.622 39.086 38.487 -0.039 0.000 0.994 136 N HN 0.485 nan 8.380 nan 0.000 0.426 137 I N 2.337 122.845 120.570 -0.103 0.000 2.465 137 I HA 0.087 4.257 4.170 -0.000 0.000 0.291 137 I C -0.101 175.823 176.117 -0.320 0.000 1.014 137 I CA -0.872 60.332 61.300 -0.160 0.000 1.093 137 I CB 1.310 39.184 38.000 -0.210 0.000 1.267 137 I HN 0.158 nan 8.210 nan 0.000 0.431 138 H N 6.664 125.516 119.070 -0.364 0.000 2.913 138 H HA 0.163 4.719 4.556 -0.000 0.000 0.365 138 H C -1.138 173.783 175.328 -0.678 0.000 1.155 138 H CA -0.267 55.365 56.048 -0.693 0.000 1.417 138 H CB 0.352 29.294 29.762 -1.367 0.000 1.386 138 H HN 0.474 nan 8.280 nan 0.000 0.614 139 L N 2.540 123.377 121.223 -0.644 0.000 2.312 139 L HA 0.220 4.560 4.340 -0.000 0.000 0.281 139 L C 0.312 177.021 176.870 -0.267 0.000 1.070 139 L CA -0.507 53.966 54.840 -0.613 0.000 0.805 139 L CB 0.745 42.247 42.059 -0.929 0.000 1.174 139 L HN 0.545 nan 8.230 nan 0.000 0.434 140 H N 1.317 120.422 119.070 0.059 0.000 2.481 140 H HA 0.527 5.083 4.556 -0.000 0.000 0.333 140 H C -0.464 175.198 175.328 0.558 0.000 1.066 140 H CA -0.177 56.065 56.048 0.324 0.000 1.209 140 H CB 2.245 32.210 29.762 0.338 0.000 1.445 140 H HN 0.541 nan 8.280 nan 0.000 0.488 141 T N 2.297 117.260 114.554 0.682 0.000 2.762 141 T HA 0.528 4.878 4.350 -0.000 0.000 0.301 141 T C -1.034 173.977 174.700 0.518 0.000 1.299 141 T CA -0.791 61.683 62.100 0.624 0.000 1.005 141 T CB 1.627 70.742 68.868 0.411 0.000 1.377 141 T HN 0.611 nan 8.240 nan 0.000 0.504 142 R N 1.143 121.940 120.500 0.495 0.000 2.670 142 R HA 0.643 4.983 4.340 -0.000 0.000 0.289 142 R C -1.053 175.209 176.300 -0.063 0.000 0.965 142 R CA -0.822 55.379 56.100 0.168 0.000 0.899 142 R CB 2.007 32.336 30.300 0.047 0.000 1.173 142 R HN 0.514 nan 8.270 nan 0.000 0.456 143 L N 3.406 124.364 121.223 -0.441 0.000 2.272 143 L HA 0.454 4.793 4.340 -0.000 0.000 0.289 143 L C -1.355 174.997 176.870 -0.863 0.000 1.032 143 L CA -0.418 53.875 54.840 -0.912 0.000 0.810 143 L CB 0.406 41.865 42.059 -1.000 0.000 1.205 143 L HN 0.575 nan 8.230 nan 0.000 0.422 144 Y N 3.505 123.393 120.300 -0.685 0.000 2.621 144 Y HA 0.540 5.090 4.550 -0.000 0.000 0.334 144 Y C -0.688 174.673 175.900 -0.897 0.000 1.074 144 Y CA -0.363 57.359 58.100 -0.630 0.000 1.149 144 Y CB 1.844 40.175 38.460 -0.215 0.000 1.302 144 Y HN 0.352 nan 8.280 nan 0.000 0.501 145 F N 0.726 120.713 119.950 0.061 0.000 2.482 145 F HA 0.206 4.733 4.527 -0.000 0.000 0.331 145 F C 0.840 176.684 175.800 0.073 0.000 1.115 145 F CA -1.149 56.797 58.000 -0.090 0.000 0.955 145 F CB 1.160 39.980 39.000 -0.300 0.000 1.136 145 F HN 0.553 nan 8.300 nan 0.000 0.452 146 D N 0.220 120.811 120.400 0.318 0.000 2.351 146 D HA -0.198 4.442 4.640 -0.000 0.000 0.216 146 D C 0.950 177.382 176.300 0.220 0.000 0.968 146 D CA 1.089 55.233 54.000 0.241 0.000 0.899 146 D CB -0.421 40.499 40.800 0.200 0.000 0.907 146 D HN 0.597 nan 8.370 nan 0.000 0.514 147 D N -0.064 120.510 120.400 0.289 0.000 2.349 147 D HA -0.074 4.565 4.640 -0.000 0.000 0.214 147 D C 0.516 176.901 176.300 0.142 0.000 1.063 147 D CA 0.068 54.190 54.000 0.204 0.000 0.847 147 D CB -0.211 40.727 40.800 0.230 0.000 0.933 147 D HN 0.136 nan 8.370 nan 0.000 0.513 148 E N 0.296 120.593 120.200 0.162 0.000 2.585 148 E HA 0.295 4.645 4.350 -0.000 0.000 0.206 148 E C 1.430 178.086 176.600 0.095 0.000 1.007 148 E CA -0.124 56.352 56.400 0.125 0.000 1.028 148 E CB 0.895 30.700 29.700 0.174 0.000 1.087 148 E HN 0.294 nan 8.360 nan 0.000 0.455 149 A N 1.067 123.935 122.820 0.080 0.000 1.954 149 A HA -0.359 3.961 4.320 -0.000 0.000 0.222 149 A C 2.153 179.752 177.584 0.025 0.000 1.199 149 A CA 1.951 54.015 52.037 0.045 0.000 0.657 149 A CB -0.347 18.677 19.000 0.040 0.000 0.823 149 A HN 0.276 nan 8.150 nan 0.000 0.463 150 Q N -1.327 118.491 119.800 0.029 0.000 2.016 150 Q HA -0.022 4.318 4.340 -0.000 0.000 0.200 150 Q C 2.538 178.548 176.000 0.017 0.000 0.978 150 Q CA 1.497 57.311 55.803 0.018 0.000 0.833 150 Q CB -0.366 28.383 28.738 0.018 0.000 0.895 150 Q HN 0.707 nan 8.270 nan 0.000 0.427 151 A N 1.258 124.097 122.820 0.032 0.000 1.902 151 A HA -0.209 4.110 4.320 -0.000 0.000 0.217 151 A C 1.698 179.299 177.584 0.028 0.000 1.181 151 A CA 1.615 53.677 52.037 0.043 0.000 0.623 151 A CB -0.568 18.475 19.000 0.072 0.000 0.818 151 A HN 0.327 nan 8.150 nan 0.000 0.443 152 N N 0.516 119.226 118.700 0.016 0.000 2.289 152 N HA -0.075 4.665 4.740 -0.000 0.000 0.184 152 N C 1.596 177.046 175.510 -0.100 0.000 1.016 152 N CA 1.360 54.363 53.050 -0.078 0.000 0.872 152 N CB -0.455 37.971 38.487 -0.102 0.000 0.973 152 N HN 0.509 nan 8.380 nan 0.000 0.433 153 A N 0.455 123.247 122.820 -0.047 0.000 2.123 153 A HA 0.027 4.347 4.320 -0.000 0.000 0.214 153 A C 1.916 179.478 177.584 -0.037 0.000 1.152 153 A CA 0.818 52.829 52.037 -0.043 0.000 0.728 153 A CB 0.132 19.118 19.000 -0.023 0.000 0.814 153 A HN -0.002 nan 8.150 nan 0.000 0.464 154 K N -0.942 119.441 120.400 -0.027 0.000 2.352 154 K HA 0.084 4.404 4.320 -0.000 0.000 0.194 154 K C 0.446 177.035 176.600 -0.018 0.000 1.038 154 K CA 0.008 56.286 56.287 -0.016 0.000 1.023 154 K CB -0.951 31.549 32.500 -0.000 0.000 0.840 154 K HN 0.395 nan 8.250 nan 0.000 0.519 155 C N 5.399 124.678 119.300 -0.035 0.000 2.601 155 C HA 0.043 4.503 4.460 -0.000 0.000 0.405 155 C C -0.765 174.204 174.990 -0.036 0.000 1.441 155 C CA -1.354 57.648 59.018 -0.028 0.000 1.555 155 C CB 0.133 27.827 27.740 -0.077 0.000 2.450 155 C HN 0.291 nan 8.230 nan 0.000 0.614 156 P HA -0.050 nan 4.420 nan 0.000 0.237 156 P C 1.280 178.562 177.300 -0.031 0.000 1.178 156 P CA 1.056 64.143 63.100 -0.022 0.000 0.766 156 P CB 0.169 31.860 31.700 -0.015 0.000 0.876 157 V N 0.049 119.935 119.914 -0.046 0.000 2.300 157 V HA -0.136 3.984 4.120 -0.000 0.000 0.241 157 V C 2.552 178.643 176.094 -0.005 0.000 1.034 157 V CA 0.990 63.251 62.300 -0.066 0.000 1.021 157 V CB -1.179 30.551 31.823 -0.155 0.000 0.662 157 V HN 0.000 nan 8.190 nan 0.000 0.458 158 L N 1.175 122.369 121.223 -0.048 0.000 2.081 158 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 158 L C 1.933 178.775 176.870 -0.046 0.000 1.080 158 L CA 1.877 56.658 54.840 -0.099 0.000 0.754 158 L CB -0.972 40.868 42.059 -0.365 0.000 0.893 158 L HN 0.385 nan 8.230 nan 0.000 0.433 159 N N -1.149 117.528 118.700 -0.038 0.000 2.461 159 N HA 0.003 4.743 4.740 -0.000 0.000 0.188 159 N C 1.571 177.087 175.510 0.011 0.000 1.134 159 N CA 0.407 53.447 53.050 -0.017 0.000 0.878 159 N CB -0.051 38.423 38.487 -0.021 0.000 0.972 159 N HN 0.371 nan 8.380 nan 0.000 0.456 160 L N 0.290 121.534 121.223 0.035 0.000 2.554 160 L HA 0.181 4.521 4.340 -0.000 0.000 0.226 160 L C 0.299 177.216 176.870 0.079 0.000 1.137 160 L CA 0.265 55.139 54.840 0.058 0.000 0.863 160 L CB 0.022 42.127 42.059 0.077 0.000 0.985 160 L HN 0.019 nan 8.230 nan 0.000 0.451 161 I N 0.040 120.657 120.570 0.077 0.000 2.322 161 I HA 0.006 4.176 4.170 -0.000 0.000 0.292 161 I C 1.161 177.291 176.117 0.021 0.000 1.060 161 I CA -0.106 61.230 61.300 0.060 0.000 1.309 161 I CB 1.127 39.159 38.000 0.054 0.000 1.415 161 I HN 0.128 nan 8.210 nan 0.000 0.492 162 E N 3.715 123.926 120.200 0.018 0.000 2.070 162 E HA -0.188 4.161 4.350 -0.000 0.000 0.197 162 E C 0.326 176.924 176.600 -0.003 0.000 1.004 162 E CA 1.079 57.483 56.400 0.007 0.000 0.805 162 E CB 0.134 29.838 29.700 0.007 0.000 0.744 162 E HN 0.546 nan 8.360 nan 0.000 0.451 163 Q N 0.249 120.044 119.800 -0.008 0.000 2.337 163 Q HA 0.081 4.421 4.340 -0.000 0.000 0.255 163 Q C -1.911 174.078 176.000 -0.020 0.000 0.997 163 Q CA -1.723 54.071 55.803 -0.015 0.000 0.925 163 Q CB 1.013 29.739 28.738 -0.019 0.000 1.212 163 Q HN 0.056 nan 8.270 nan 0.000 0.436 164 P HA -0.203 nan 4.420 nan 0.000 0.217 164 P C 0.704 177.988 177.300 -0.027 0.000 1.148 164 P CA 1.317 64.403 63.100 -0.023 0.000 0.828 164 P CB 0.529 32.217 31.700 -0.020 0.000 0.783 165 Q N -0.789 118.995 119.800 -0.027 0.000 2.170 165 Q HA -0.078 4.262 4.340 -0.000 0.000 0.203 165 Q C 2.091 178.068 176.000 -0.038 0.000 0.976 165 Q CA 1.298 57.083 55.803 -0.030 0.000 0.858 165 Q CB -0.767 27.953 28.738 -0.031 0.000 0.907 165 Q HN 0.348 nan 8.270 nan 0.000 0.433 166 R N 0.177 120.652 120.500 -0.042 0.000 2.148 166 R HA 0.073 4.412 4.340 -0.000 0.000 0.223 166 R C 2.068 178.336 176.300 -0.054 0.000 1.088 166 R CA 0.682 56.747 56.100 -0.059 0.000 0.985 166 R CB -0.094 30.167 30.300 -0.066 0.000 0.880 166 R HN 0.256 nan 8.270 nan 0.000 0.451 167 R N 0.883 121.360 120.500 -0.039 0.000 2.120 167 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 167 R C 1.924 178.207 176.300 -0.028 0.000 1.123 167 R CA 1.148 57.225 56.100 -0.038 0.000 0.975 167 R CB -0.149 30.118 30.300 -0.055 0.000 0.866 167 R HN 0.273 nan 8.270 nan 0.000 0.446 168 E N 0.071 120.257 120.200 -0.024 0.000 2.118 168 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 168 E C 1.936 178.549 176.600 0.021 0.000 0.992 168 E CA 1.953 58.352 56.400 -0.003 0.000 0.804 168 E CB -0.019 29.675 29.700 -0.010 0.000 0.741 168 E HN 0.455 nan 8.360 nan 0.000 0.458 169 T N -1.068 113.480 114.554 -0.010 0.000 2.897 169 T HA -0.141 4.209 4.350 -0.000 0.000 0.271 169 T C 1.601 176.358 174.700 0.096 0.000 1.084 169 T CA 0.852 62.940 62.100 -0.020 0.000 1.123 169 T CB -0.216 68.587 68.868 -0.107 0.000 0.865 169 T HN 0.127 nan 8.240 nan 0.000 0.496 170 L N -0.247 121.072 121.223 0.159 0.000 2.591 170 L HA 0.438 4.778 4.340 -0.000 0.000 0.228 170 L C 0.503 177.575 176.870 0.336 0.000 1.133 170 L CA 0.005 55.058 54.840 0.355 0.000 0.880 170 L CB -0.129 42.113 42.059 0.305 0.000 1.033 170 L HN 0.278 nan 8.230 nan 0.000 0.450 171 I N 0.806 121.516 120.570 0.234 0.000 2.312 171 I HA 0.268 4.438 4.170 -0.000 0.000 0.290 171 I C 0.621 176.857 176.117 0.197 0.000 1.008 171 I CA -0.331 61.056 61.300 0.145 0.000 1.226 171 I CB 1.451 39.506 38.000 0.091 0.000 1.371 171 I HN -0.050 nan 8.210 nan 0.000 0.468 172 A N 5.569 128.450 122.820 0.101 0.000 2.450 172 A HA 0.568 4.888 4.320 -0.000 0.000 0.255 172 A C 0.388 178.162 177.584 0.316 0.000 1.096 172 A CA -0.412 51.766 52.037 0.235 0.000 0.778 172 A CB 0.102 19.116 19.000 0.023 0.000 1.031 172 A HN 0.710 nan 8.150 nan 0.000 0.494 173 K N 2.684 123.254 120.400 0.283 0.000 2.234 173 K HA 0.434 4.753 4.320 -0.000 0.000 0.282 173 K C 0.239 176.972 176.600 0.222 0.000 1.039 173 K CA -0.498 55.917 56.287 0.213 0.000 0.928 173 K CB 0.432 33.001 32.500 0.114 0.000 1.039 173 K HN 0.908 nan 8.250 nan 0.000 0.470 174 R N 1.409 121.989 120.500 0.133 0.000 2.340 174 R HA 0.481 4.821 4.340 -0.000 0.000 0.300 174 R C -0.034 176.159 176.300 -0.178 0.000 1.069 174 R CA 0.236 56.180 56.100 -0.260 0.000 0.984 174 R CB -0.095 30.020 30.300 -0.308 0.000 1.003 174 R HN 1.005 nan 8.270 nan 0.000 0.459 175 C N 0.803 119.964 119.300 -0.232 0.000 3.311 175 C HA 0.695 5.154 4.460 -0.000 0.000 0.366 175 C C -1.212 173.683 174.990 -0.159 0.000 1.694 175 C CA -0.926 58.011 59.018 -0.134 0.000 1.244 175 C CB 1.665 29.362 27.740 -0.071 0.000 2.038 175 C HN 0.844 nan 8.230 nan 0.000 0.436 176 E N -0.380 119.762 120.200 -0.096 0.000 2.340 176 E HA 0.677 5.026 4.350 -0.000 0.000 0.273 176 E C -1.816 174.757 176.600 -0.044 0.000 0.891 176 E CA -0.618 55.738 56.400 -0.074 0.000 0.757 176 E CB 2.595 32.260 29.700 -0.060 0.000 1.231 176 E HN 0.540 nan 8.360 nan 0.000 0.439 177 V N 2.876 122.773 119.914 -0.029 0.000 2.462 177 V HA 0.138 4.258 4.120 -0.000 0.000 0.288 177 V C -0.777 175.318 176.094 0.003 0.000 1.020 177 V CA -0.702 61.591 62.300 -0.012 0.000 0.857 177 V CB 1.427 33.243 31.823 -0.010 0.000 1.013 177 V HN 0.837 nan 8.190 nan 0.000 0.431 178 D N 4.358 124.760 120.400 0.004 0.000 2.697 178 D HA -0.203 4.437 4.640 -0.000 0.000 0.238 178 D C 1.373 177.679 176.300 0.009 0.000 1.152 178 D CA 1.233 55.239 54.000 0.011 0.000 0.666 178 D CB -0.686 40.128 40.800 0.024 0.000 1.037 178 D HN 1.360 nan 8.370 nan 0.000 0.423 179 G N -0.204 108.595 108.800 -0.001 0.000 2.249 179 G HA2 -0.409 3.550 3.960 -0.000 0.000 0.269 179 G HA3 -0.409 3.550 3.960 -0.000 0.000 0.269 179 G C 0.542 175.441 174.900 -0.002 0.000 0.979 179 G CA 1.234 46.331 45.100 -0.004 0.000 0.644 179 G HN 0.499 nan 8.290 nan 0.000 0.546 180 K N 1.940 122.344 120.400 0.008 0.000 2.234 180 K HA 0.552 4.872 4.320 -0.000 0.000 0.282 180 K C 0.482 177.079 176.600 -0.005 0.000 1.039 180 K CA -0.207 56.093 56.287 0.022 0.000 0.928 180 K CB 0.344 32.875 32.500 0.052 0.000 1.039 180 K HN 0.062 nan 8.250 nan 0.000 0.470 181 T N 2.848 117.397 114.554 -0.008 0.000 2.870 181 T HA 0.516 4.865 4.350 -0.000 0.000 0.300 181 T C -0.352 174.314 174.700 -0.055 0.000 0.989 181 T CA -0.117 61.943 62.100 -0.066 0.000 1.139 181 T CB 0.663 69.506 68.868 -0.041 0.000 0.920 181 T HN 0.593 nan 8.240 nan 0.000 0.537 182 A N 3.129 125.840 122.820 -0.182 0.000 2.498 182 A HA 0.789 5.108 4.320 -0.000 0.000 0.298 182 A C -1.806 175.651 177.584 -0.212 0.000 1.075 182 A CA -0.874 51.103 52.037 -0.099 0.000 0.714 182 A CB 1.322 20.294 19.000 -0.046 0.000 1.299 182 A HN 0.756 nan 8.150 nan 0.000 0.407 183 Y N -0.066 120.277 120.300 0.071 0.000 2.442 183 Y HA 0.655 5.205 4.550 -0.000 0.000 0.344 183 Y C 0.255 176.195 175.900 0.068 0.000 0.976 183 Y CA -0.485 57.679 58.100 0.108 0.000 1.040 183 Y CB 2.130 40.715 38.460 0.208 0.000 1.228 183 Y HN 0.788 nan 8.280 nan 0.000 0.451 184 R N 2.949 123.589 120.500 0.234 0.000 2.338 184 R HA 0.567 4.907 4.340 -0.000 0.000 0.317 184 R C -2.062 174.404 176.300 0.276 0.000 0.968 184 R CA -0.540 55.641 56.100 0.135 0.000 0.849 184 R CB 0.679 31.017 30.300 0.062 0.000 1.128 184 R HN 0.634 nan 8.270 nan 0.000 0.448 185 F N 4.267 124.226 119.950 0.015 0.000 2.716 185 F HA 0.356 4.883 4.527 -0.000 0.000 0.354 185 F C -1.353 174.546 175.800 0.165 0.000 1.168 185 F CA -1.034 57.040 58.000 0.124 0.000 1.045 185 F CB 1.177 40.325 39.000 0.247 0.000 1.311 185 F HN 0.504 nan 8.300 nan 0.000 0.477 186 D N 6.126 126.404 120.400 -0.204 0.000 2.177 186 D HA 0.449 5.089 4.640 -0.000 0.000 0.247 186 D C -0.281 175.789 176.300 -0.383 0.000 1.063 186 D CA 0.148 54.057 54.000 -0.153 0.000 0.867 186 D CB 2.204 43.013 40.800 0.015 0.000 1.168 186 D HN 0.423 nan 8.370 nan 0.000 0.445 187 I N 2.482 122.964 120.570 -0.146 0.000 2.378 187 I HA 0.295 4.465 4.170 -0.000 0.000 0.291 187 I C 0.298 176.454 176.117 0.066 0.000 0.992 187 I CA -0.683 60.523 61.300 -0.157 0.000 1.154 187 I CB 1.128 39.121 38.000 -0.011 0.000 1.315 187 I HN -0.038 nan 8.210 nan 0.000 0.448 188 R N 6.616 127.118 120.500 0.002 0.000 2.310 188 R HA 0.442 4.782 4.340 -0.000 0.000 0.324 188 R C 0.611 176.994 176.300 0.137 0.000 0.955 188 R CA -0.529 55.619 56.100 0.081 0.000 0.830 188 R CB 1.838 32.120 30.300 -0.031 0.000 1.154 188 R HN 0.691 nan 8.270 nan 0.000 0.458 189 I N 0.856 121.548 120.570 0.203 0.000 2.439 189 I HA -0.161 4.008 4.170 -0.000 0.000 0.251 189 I C 0.918 177.154 176.117 0.199 0.000 1.139 189 I CA 1.286 62.744 61.300 0.263 0.000 1.438 189 I CB 0.196 38.281 38.000 0.140 0.000 1.085 189 I HN 0.484 nan 8.210 nan 0.000 0.427 190 Q N -0.141 119.724 119.800 0.109 0.000 2.352 190 Q HA 0.465 4.805 4.340 -0.000 0.000 0.270 190 Q C -0.486 175.529 176.000 0.024 0.000 1.006 190 Q CA 0.157 55.999 55.803 0.065 0.000 0.880 190 Q CB 2.115 30.880 28.738 0.045 0.000 1.392 190 Q HN 0.273 nan 8.270 nan 0.000 0.401 191 G N 2.449 111.252 108.800 0.006 0.000 2.443 191 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.209 191 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.209 191 G C -1.051 173.825 174.900 -0.039 0.000 1.176 191 G CA -0.356 44.733 45.100 -0.019 0.000 1.074 191 G HN 0.613 nan 8.290 nan 0.000 0.577 192 E N 1.735 121.900 120.200 -0.057 0.000 2.299 192 E HA 0.416 4.766 4.350 -0.000 0.000 0.272 192 E C 1.133 177.680 176.600 -0.089 0.000 1.043 192 E CA 1.032 57.390 56.400 -0.070 0.000 0.895 192 E CB 0.115 29.771 29.700 -0.075 0.000 1.011 192 E HN 2.215 nan 8.360 nan 0.000 0.432 193 G N 4.172 112.922 108.800 -0.083 0.000 2.160 193 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.244 193 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.244 193 G C 0.128 174.961 174.900 -0.112 0.000 1.022 193 G CA 0.502 45.543 45.100 -0.099 0.000 0.741 193 G HN 0.644 nan 8.290 nan 0.000 0.508 194 E N 0.969 121.114 120.200 -0.092 0.000 2.417 194 E HA 0.297 4.647 4.350 -0.000 0.000 0.261 194 E C 0.668 177.155 176.600 -0.188 0.000 1.000 194 E CA 0.211 56.561 56.400 -0.084 0.000 0.919 194 E CB 0.239 29.917 29.700 -0.036 0.000 0.955 194 E HN 0.212 nan 8.360 nan 0.000 0.455 195 T N 3.457 117.830 114.554 -0.302 0.000 2.916 195 T HA 0.040 4.390 4.350 -0.000 0.000 0.303 195 T C -0.033 174.166 174.700 -0.835 0.000 1.025 195 T CA -0.567 61.214 62.100 -0.533 0.000 1.142 195 T CB 0.884 69.370 68.868 -0.636 0.000 0.947 195 T HN 0.288 nan 8.240 nan 0.000 0.544 196 V N 4.540 124.086 119.914 -0.613 0.000 2.585 196 V HA 0.150 4.269 4.120 -0.000 0.000 0.296 196 V C -0.232 175.277 176.094 -0.974 0.000 1.035 196 V CA 0.386 62.298 62.300 -0.645 0.000 1.084 196 V CB -0.421 31.115 31.823 -0.478 0.000 0.953 196 V HN 0.614 nan 8.190 nan 0.000 0.483 197 F N 5.019 124.734 119.950 -0.393 0.000 2.469 197 F HA 0.650 5.177 4.527 -0.000 0.000 0.332 197 F C -0.019 175.526 175.800 -0.426 0.000 1.103 197 F CA -0.792 56.994 58.000 -0.357 0.000 0.979 197 F CB 1.199 40.108 39.000 -0.151 0.000 1.137 197 F HN 0.261 nan 8.300 nan 0.000 0.463 198 F N 0.705 120.878 119.950 0.372 0.000 2.410 198 F HA 0.480 5.007 4.527 -0.001 0.000 0.324 198 F C -0.032 175.846 175.800 0.129 0.000 1.093 198 F CA -0.739 57.418 58.000 0.262 0.000 1.028 198 F CB 0.885 40.107 39.000 0.369 0.000 1.309 198 F HN 0.290 nan 8.300 nan 0.000 0.499 199 D N 0.004 120.624 120.400 0.367 0.000 2.934 199 D HA 0.541 5.180 4.640 -0.000 0.000 0.230 199 D C -1.302 175.012 176.300 0.023 0.000 1.204 199 D CA -0.250 53.754 54.000 0.007 0.000 0.873 199 D CB 1.321 42.141 40.800 0.034 0.000 1.645 199 D HN 0.280 nan 8.370 nan 0.000 0.502 200 F N 0.000 119.978 119.950 0.047 0.000 2.286 200 F HA 0.000 4.527 4.527 0.000 0.000 0.279 200 F CA 0.000 57.996 58.000 -0.007 0.000 1.383 200 F CB 0.000 38.957 39.000 -0.072 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574