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 3pcl_1_C 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 0.001 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 1.168 121.739 120.570 0.002 0.000 2.474 2 I HA 0.274 4.443 4.170 -0.001 0.000 0.287 2 I C 0.565 176.683 176.117 0.002 0.000 1.048 2 I CA 0.007 61.308 61.300 0.002 0.000 1.383 2 I CB 0.464 38.465 38.000 0.002 0.000 1.412 2 I HN 0.239 nan 8.210 nan 0.000 0.531 3 E N 5.362 125.563 120.200 0.001 0.000 2.199 3 E HA 0.481 4.830 4.350 -0.001 0.000 0.269 3 E C -0.653 175.948 176.600 0.001 0.000 0.899 3 E CA -0.834 55.566 56.400 0.001 0.000 0.772 3 E CB 2.694 32.394 29.700 0.000 0.000 1.155 3 E HN 0.186 nan 8.360 nan 0.000 0.408 4 L N 1.170 122.394 121.223 0.001 0.000 2.578 4 L HA 0.436 4.776 4.340 -0.001 0.000 0.259 4 L C 0.434 177.305 176.870 0.001 0.000 1.082 4 L CA -0.827 54.013 54.840 0.001 0.000 0.843 4 L CB 0.180 42.241 42.059 0.002 0.000 1.535 4 L HN 0.445 nan 8.230 nan 0.000 0.510 5 L N 2.236 123.459 121.223 0.000 0.000 2.461 5 L HA 0.213 4.552 4.340 -0.001 0.000 0.272 5 L C -1.827 175.043 176.870 0.001 0.000 1.197 5 L CA -1.486 53.354 54.840 0.000 0.000 0.836 5 L CB 0.240 42.299 42.059 -0.000 0.000 1.105 5 L HN 0.477 nan 8.230 nan 0.000 0.477 6 P HA 0.133 nan 4.420 nan 0.000 0.285 6 P C -0.726 176.575 177.300 0.002 0.000 1.259 6 P CA -0.535 62.565 63.100 0.000 0.000 0.794 6 P CB 0.972 32.672 31.700 -0.001 0.000 0.940 7 E N 1.449 121.651 120.200 0.003 0.000 2.398 7 E HA 0.074 4.424 4.350 -0.001 0.000 0.263 7 E C -0.422 176.182 176.600 0.006 0.000 1.046 7 E CA -0.250 56.154 56.400 0.006 0.000 0.908 7 E CB 0.405 30.111 29.700 0.010 0.000 0.963 7 E HN 0.340 nan 8.360 nan 0.000 0.431 8 T N 5.660 120.219 114.554 0.008 0.000 2.928 8 T HA 0.126 4.475 4.350 -0.001 0.000 0.305 8 T C -2.121 172.587 174.700 0.012 0.000 1.035 8 T CA -0.969 61.135 62.100 0.007 0.000 1.145 8 T CB 0.477 69.349 68.868 0.007 0.000 0.963 8 T HN 0.424 nan 8.240 nan 0.000 0.545 9 P HA 0.250 nan 4.420 nan 0.000 0.275 9 P C -0.186 177.126 177.300 0.020 0.000 1.228 9 P CA -0.509 62.597 63.100 0.010 0.000 0.786 9 P CB 0.655 32.356 31.700 0.003 0.000 0.927 10 S N 1.509 117.226 115.700 0.029 0.000 2.614 10 S HA 0.281 4.751 4.470 -0.001 0.000 0.265 10 S C -0.436 174.185 174.600 0.034 0.000 1.303 10 S CA -0.316 57.915 58.200 0.052 0.000 1.000 10 S CB 0.024 63.269 63.200 0.076 0.000 0.935 10 S HN 0.384 nan 8.310 nan 0.000 0.551 11 Q N 0.733 120.559 119.800 0.045 0.000 2.462 11 Q HA 0.267 4.606 4.340 -0.001 0.000 0.285 11 Q C -0.645 175.383 176.000 0.046 0.000 1.035 11 Q CA -0.664 55.155 55.803 0.027 0.000 0.799 11 Q CB 1.342 30.087 28.738 0.013 0.000 1.452 11 Q HN 0.777 nan 8.270 nan 0.000 0.404 12 T N -0.185 114.386 114.554 0.028 0.000 2.903 12 T HA 0.217 4.567 4.350 -0.001 0.000 0.314 12 T C 1.172 175.890 174.700 0.029 0.000 1.078 12 T CA 0.788 62.910 62.100 0.036 0.000 1.114 12 T CB 0.552 69.423 68.868 0.004 0.000 0.987 12 T HN 0.619 nan 8.240 nan 0.000 0.548 13 A N 3.262 126.114 122.820 0.053 0.000 2.015 13 A HA 0.470 4.789 4.320 -0.001 0.000 0.219 13 A C 1.432 178.975 177.584 -0.068 0.000 1.163 13 A CA 1.058 53.083 52.037 -0.021 0.000 0.646 13 A CB -1.360 17.630 19.000 -0.017 0.000 0.806 13 A HN 2.018 nan 8.150 nan 0.000 0.448 14 G N -1.792 106.973 108.800 -0.058 0.000 2.730 14 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.686 14 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.686 14 G C -1.357 173.433 174.900 -0.184 0.000 1.343 14 G CA -0.224 44.808 45.100 -0.114 0.000 0.826 14 G HN 0.156 nan 8.290 nan 0.000 0.582 15 P HA -0.051 nan 4.420 nan 0.000 0.220 15 P C 0.715 177.777 177.300 -0.396 0.000 1.148 15 P CA 1.535 64.375 63.100 -0.432 0.000 0.803 15 P CB -0.035 31.234 31.700 -0.718 0.000 0.782 16 Y N -1.032 119.288 120.300 0.033 0.000 2.645 16 Y HA 0.183 4.733 4.550 -0.001 0.000 0.307 16 Y C 2.147 178.028 175.900 -0.032 0.000 1.151 16 Y CA -0.881 57.255 58.100 0.060 0.000 1.291 16 Y CB -1.192 37.283 38.460 0.026 0.000 1.135 16 Y HN -0.223 nan 8.280 nan 0.000 0.523 17 V N 0.170 120.006 119.914 -0.130 0.000 2.568 17 V HA -0.346 3.774 4.120 -0.001 0.000 0.253 17 V C 1.789 177.691 176.094 -0.320 0.000 1.072 17 V CA 2.298 64.410 62.300 -0.312 0.000 1.084 17 V CB -0.235 31.299 31.823 -0.481 0.000 0.676 17 V HN 0.572 nan 8.190 nan 0.000 0.469 18 H N 0.513 119.599 119.070 0.028 0.000 2.387 18 H HA -0.132 4.423 4.556 -0.000 0.000 0.299 18 H C 2.241 177.576 175.328 0.012 0.000 1.090 18 H CA 2.120 58.201 56.048 0.055 0.000 1.332 18 H CB -0.581 29.309 29.762 0.214 0.000 1.386 18 H HN 0.641 nan 8.280 nan 0.000 0.516 19 I N -0.576 120.088 120.570 0.157 0.000 2.248 19 I HA -0.175 3.995 4.170 -0.001 0.000 0.248 19 I C 2.251 178.367 176.117 -0.001 0.000 1.107 19 I CA 2.158 63.500 61.300 0.071 0.000 1.373 19 I CB -0.390 37.642 38.000 0.054 0.000 1.055 19 I HN 0.262 nan 8.210 nan 0.000 0.418 20 G N 0.884 109.653 108.800 -0.052 0.000 2.545 20 G HA2 0.204 4.164 3.960 -0.001 0.000 0.212 20 G HA3 0.204 4.164 3.960 -0.001 0.000 0.212 20 G C 1.458 176.284 174.900 -0.123 0.000 1.144 20 G CA 0.233 45.276 45.100 -0.095 0.000 0.813 20 G HN 0.432 nan 8.290 nan 0.000 0.531 21 L N -0.395 120.714 121.223 -0.189 0.000 2.966 21 L HA 0.496 4.836 4.340 -0.001 0.000 0.262 21 L C 0.900 177.803 176.870 0.054 0.000 1.165 21 L CA 0.176 54.916 54.840 -0.166 0.000 0.978 21 L CB 1.030 42.699 42.059 -0.650 0.000 1.337 21 L HN 0.183 nan 8.230 nan 0.000 0.563 22 A N -0.236 122.602 122.820 0.031 0.000 3.453 22 A HA 0.377 4.696 4.320 -0.001 0.000 0.262 22 A C 0.577 178.114 177.584 -0.079 0.000 1.026 22 A CA -0.324 51.718 52.037 0.009 0.000 0.938 22 A CB 0.135 19.349 19.000 0.356 0.000 1.246 22 A HN 0.048 nan 8.150 nan 0.000 0.546 23 L N 0.375 121.523 121.223 -0.124 0.000 2.010 23 L HA -0.270 4.070 4.340 -0.001 0.000 0.219 23 L C 2.410 179.217 176.870 -0.105 0.000 1.077 23 L CA 2.692 57.478 54.840 -0.091 0.000 0.773 23 L CB -0.629 41.380 42.059 -0.082 0.000 0.892 23 L HN 0.794 nan 8.230 nan 0.000 0.436 24 E N -1.042 119.031 120.200 -0.212 0.000 2.049 24 E HA -0.297 4.053 4.350 -0.001 0.000 0.198 24 E C 2.214 178.752 176.600 -0.104 0.000 1.007 24 E CA 1.554 57.846 56.400 -0.179 0.000 0.809 24 E CB -0.246 29.272 29.700 -0.304 0.000 0.749 24 E HN 0.489 nan 8.360 nan 0.000 0.450 25 A N 0.702 123.443 122.820 -0.132 0.000 1.948 25 A HA -0.195 4.124 4.320 -0.001 0.000 0.220 25 A C 2.342 179.964 177.584 0.064 0.000 1.177 25 A CA 2.020 53.995 52.037 -0.102 0.000 0.636 25 A CB -0.858 18.055 19.000 -0.146 0.000 0.815 25 A HN 0.410 nan 8.150 nan 0.000 0.449 26 A N -1.828 121.060 122.820 0.114 0.000 2.067 26 A HA 0.344 4.663 4.320 -0.001 0.000 0.219 26 A C 1.923 179.566 177.584 0.098 0.000 1.158 26 A CA 1.487 53.624 52.037 0.167 0.000 0.661 26 A CB -0.986 18.099 19.000 0.140 0.000 0.801 26 A HN 2.056 nan 8.150 nan 0.000 0.452 27 G N -0.815 108.018 108.800 0.056 0.000 2.165 27 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.226 27 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.226 27 G C -0.472 174.431 174.900 0.006 0.000 1.035 27 G CA 0.113 45.232 45.100 0.030 0.000 0.744 27 G HN 0.534 nan 8.290 nan 0.000 0.501 28 N N 0.497 119.195 118.700 -0.005 0.000 2.362 28 N HA 0.654 5.394 4.740 -0.001 0.000 0.299 28 N C -2.498 172.996 175.510 -0.027 0.000 1.170 28 N CA -1.676 51.365 53.050 -0.014 0.000 0.825 28 N CB 1.793 40.272 38.487 -0.012 0.000 1.299 28 N HN 0.100 nan 8.380 nan 0.000 0.502 29 P HA 0.026 nan 4.420 nan 0.000 0.268 29 P C 0.069 177.349 177.300 -0.034 0.000 1.205 29 P CA 0.033 63.117 63.100 -0.026 0.000 0.771 29 P CB 0.183 31.872 31.700 -0.018 0.000 0.858 30 T N 1.274 115.804 114.554 -0.040 0.000 2.810 30 T HA 0.479 4.829 4.350 -0.001 0.000 0.277 30 T C 0.566 175.253 174.700 -0.022 0.000 0.973 30 T CA -0.657 61.416 62.100 -0.045 0.000 0.949 30 T CB 1.054 69.884 68.868 -0.064 0.000 1.075 30 T HN 0.306 nan 8.240 nan 0.000 0.537 31 R N -0.329 120.163 120.500 -0.012 0.000 2.719 31 R HA 0.406 4.746 4.340 -0.001 0.000 0.233 31 R C 0.999 177.307 176.300 0.013 0.000 1.257 31 R CA -0.834 55.267 56.100 0.002 0.000 1.109 31 R CB 0.226 30.529 30.300 0.006 0.000 1.447 31 R HN 0.591 nan 8.270 nan 0.000 0.537 32 D N 0.807 121.219 120.400 0.020 0.000 2.092 32 D HA -0.123 4.516 4.640 -0.001 0.000 0.193 32 D C -0.070 176.258 176.300 0.046 0.000 0.994 32 D CA 1.682 55.699 54.000 0.029 0.000 0.828 32 D CB 0.212 41.028 40.800 0.027 0.000 0.963 32 D HN 0.292 nan 8.370 nan 0.000 0.450 33 Q N 0.441 120.275 119.800 0.058 0.000 2.333 33 Q HA 0.338 4.677 4.340 -0.001 0.000 0.268 33 Q C -0.728 175.333 176.000 0.101 0.000 1.007 33 Q CA -0.526 55.332 55.803 0.092 0.000 0.810 33 Q CB 2.183 30.985 28.738 0.107 0.000 1.264 33 Q HN -0.010 nan 8.270 nan 0.000 0.452 34 E N 2.380 122.659 120.200 0.131 0.000 2.238 34 E HA 0.412 4.761 4.350 -0.001 0.000 0.267 34 E C -0.737 176.017 176.600 0.257 0.000 0.887 34 E CA -0.786 55.701 56.400 0.145 0.000 0.769 34 E CB 2.254 32.005 29.700 0.086 0.000 1.187 34 E HN 0.541 nan 8.360 nan 0.000 0.416 35 I N 2.499 123.225 120.570 0.261 0.000 2.322 35 I HA 0.241 4.411 4.170 -0.001 0.000 0.292 35 I C 0.257 176.680 176.117 0.510 0.000 1.060 35 I CA -0.113 61.383 61.300 0.326 0.000 1.309 35 I CB 0.632 38.734 38.000 0.170 0.000 1.415 35 I HN 0.252 nan 8.210 nan 0.000 0.492 36 W N 5.849 127.243 121.300 0.158 0.000 3.698 36 W HA 0.185 4.845 4.660 -0.001 0.000 0.348 36 W C 0.366 176.933 176.519 0.080 0.000 1.157 36 W CA -0.632 56.780 57.345 0.111 0.000 0.951 36 W CB 1.315 30.846 29.460 0.119 0.000 1.671 36 W HN 0.524 nan 8.180 nan 0.000 0.615 37 N N 1.922 120.177 118.700 -0.742 0.000 2.413 37 N HA -0.010 4.730 4.740 -0.001 0.000 0.207 37 N C -0.359 175.100 175.510 -0.085 0.000 1.206 37 N CA 0.273 53.001 53.050 -0.536 0.000 0.832 37 N CB -0.176 37.813 38.487 -0.829 0.000 1.037 37 N HN 0.237 nan 8.380 nan 0.000 0.467 38 R N 0.364 120.892 120.500 0.047 0.000 2.363 38 R HA 0.300 4.640 4.340 -0.001 0.000 0.297 38 R C 0.206 176.537 176.300 0.051 0.000 1.208 38 R CA -0.442 55.733 56.100 0.126 0.000 1.121 38 R CB 0.389 30.779 30.300 0.150 0.000 1.124 38 R HN 0.013 nan 8.270 nan 0.000 0.561 39 L N 1.744 122.970 121.223 0.004 0.000 2.179 39 L HA 0.204 4.543 4.340 -0.001 0.000 0.208 39 L C 0.754 177.540 176.870 -0.140 0.000 1.096 39 L CA 1.200 55.944 54.840 -0.160 0.000 0.779 39 L CB 0.063 41.997 42.059 -0.207 0.000 0.922 39 L HN 0.498 nan 8.230 nan 0.000 0.443 40 A N -0.719 122.167 122.820 0.111 0.000 2.343 40 A HA 0.502 4.822 4.320 -0.001 0.000 0.316 40 A C -0.290 177.415 177.584 0.202 0.000 1.104 40 A CA -0.653 51.523 52.037 0.233 0.000 0.768 40 A CB 0.656 19.808 19.000 0.253 0.000 1.213 40 A HN 0.010 nan 8.150 nan 0.000 0.456 41 K N 2.706 123.214 120.400 0.180 0.000 2.270 41 K HA 0.249 4.568 4.320 -0.001 0.000 0.276 41 K C -1.753 174.966 176.600 0.197 0.000 1.023 41 K CA -1.671 54.698 56.287 0.137 0.000 0.955 41 K CB 0.953 33.508 32.500 0.091 0.000 0.975 41 K HN 0.328 nan 8.250 nan 0.000 0.471 42 P HA -0.246 nan 4.420 nan 0.000 0.218 42 P C 0.271 177.530 177.300 -0.068 0.000 1.147 42 P CA 1.457 64.548 63.100 -0.014 0.000 0.827 42 P CB 0.099 31.772 31.700 -0.045 0.000 0.778 43 D N -1.826 118.595 120.400 0.035 0.000 2.358 43 D HA 0.127 4.767 4.640 -0.001 0.000 0.224 43 D C 0.212 176.577 176.300 0.107 0.000 1.123 43 D CA -0.285 53.734 54.000 0.032 0.000 0.833 43 D CB -0.194 40.617 40.800 0.018 0.000 0.946 43 D HN 0.006 nan 8.370 nan 0.000 0.505 44 A N 2.005 124.967 122.820 0.237 0.000 2.327 44 A HA 0.489 4.808 4.320 -0.001 0.000 0.283 44 A C -2.201 175.497 177.584 0.190 0.000 1.127 44 A CA -1.245 50.902 52.037 0.183 0.000 0.810 44 A CB 0.337 19.437 19.000 0.166 0.000 1.066 44 A HN 0.089 nan 8.150 nan 0.000 0.492 45 P HA 0.399 nan 4.420 nan 0.000 0.269 45 P C 0.493 177.725 177.300 -0.113 0.000 1.215 45 P CA 1.310 64.397 63.100 -0.022 0.000 0.780 45 P CB 0.641 32.297 31.700 -0.073 0.000 0.898 46 G N 0.933 109.682 108.800 -0.084 0.000 2.525 46 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.685 46 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.685 46 G C -1.173 173.696 174.900 -0.050 0.000 1.290 46 G CA -0.715 44.297 45.100 -0.146 0.000 0.915 46 G HN 0.672 nan 8.290 nan 0.000 0.548 47 E N 0.587 120.727 120.200 -0.100 0.000 2.052 47 E HA 0.245 4.595 4.350 -0.001 0.000 0.283 47 E C 0.206 176.790 176.600 -0.027 0.000 1.071 47 E CA -0.491 55.897 56.400 -0.021 0.000 0.851 47 E CB -0.047 29.614 29.700 -0.064 0.000 1.066 47 E HN 0.482 nan 8.360 nan 0.000 0.396 48 H N 5.161 124.217 119.070 -0.024 0.000 2.886 48 H HA 0.136 4.692 4.556 -0.001 0.000 0.329 48 H C 0.437 175.792 175.328 0.044 0.000 1.044 48 H CA 0.349 56.407 56.048 0.018 0.000 1.456 48 H CB 0.409 30.192 29.762 0.034 0.000 1.464 48 H HN 0.483 nan 8.280 nan 0.000 0.573 49 I N 0.779 121.432 120.570 0.138 0.000 2.934 49 I HA 0.394 4.564 4.170 -0.001 0.000 0.306 49 I C -1.376 174.843 176.117 0.170 0.000 1.110 49 I CA -1.428 59.972 61.300 0.167 0.000 1.019 49 I CB 2.311 40.452 38.000 0.235 0.000 1.227 49 I HN 0.231 nan 8.210 nan 0.000 0.434 50 L N 5.162 126.477 121.223 0.153 0.000 2.313 50 L HA 0.700 5.040 4.340 -0.001 0.000 0.283 50 L C -1.526 175.401 176.870 0.095 0.000 1.013 50 L CA -0.325 54.564 54.840 0.081 0.000 0.816 50 L CB 1.430 43.533 42.059 0.072 0.000 1.236 50 L HN 0.668 nan 8.230 nan 0.000 0.419 51 L N 6.505 127.751 121.223 0.038 0.000 2.346 51 L HA 0.755 5.094 4.340 -0.001 0.000 0.274 51 L C -0.898 175.858 176.870 -0.190 0.000 1.007 51 L CA -0.861 54.020 54.840 0.069 0.000 0.818 51 L CB 1.910 44.108 42.059 0.233 0.000 1.284 51 L HN 0.621 nan 8.230 nan 0.000 0.424 52 L N 0.237 121.191 121.223 -0.449 0.000 2.622 52 L HA 1.045 5.384 4.340 -0.001 0.000 0.258 52 L C -0.770 175.473 176.870 -1.046 0.000 0.996 52 L CA -0.300 54.021 54.840 -0.866 0.000 0.858 52 L CB 1.273 43.081 42.059 -0.420 0.000 1.449 52 L HN 0.690 nan 8.230 nan 0.000 0.411 53 G N 0.669 108.630 108.800 -1.398 0.000 2.451 53 G HA2 0.507 4.467 3.960 -0.001 0.000 0.292 53 G HA3 0.507 4.467 3.960 -0.001 0.000 0.292 53 G C -2.111 172.417 174.900 -0.619 0.000 1.427 53 G CA -0.597 44.023 45.100 -0.800 0.000 0.792 53 G HN 0.788 nan 8.290 nan 0.000 0.498 54 Q N -1.287 118.406 119.800 -0.179 0.000 2.416 54 Q HA 0.731 5.071 4.340 -0.001 0.000 0.279 54 Q C -1.124 174.860 176.000 -0.026 0.000 1.101 54 Q CA -1.082 54.653 55.803 -0.113 0.000 0.830 54 Q CB 3.195 31.800 28.738 -0.222 0.000 1.402 54 Q HN 0.387 nan 8.270 nan 0.000 0.445 55 V N 1.542 121.362 119.914 -0.157 0.000 2.531 55 V HA 0.434 4.554 4.120 -0.001 0.000 0.301 55 V C -1.436 174.475 176.094 -0.305 0.000 1.034 55 V CA -0.805 61.460 62.300 -0.059 0.000 0.865 55 V CB 0.796 32.673 31.823 0.091 0.000 0.995 55 V HN 0.619 nan 8.190 nan 0.000 0.424 56 Y N 2.268 122.615 120.300 0.078 0.000 2.509 56 Y HA 0.624 5.173 4.550 -0.001 0.000 0.341 56 Y C 0.308 176.240 175.900 0.054 0.000 1.038 56 Y CA -0.987 57.149 58.100 0.060 0.000 1.089 56 Y CB 1.600 40.074 38.460 0.023 0.000 1.241 56 Y HN 0.830 nan 8.280 nan 0.000 0.468 57 D N -0.545 119.972 120.400 0.195 0.000 2.478 57 D HA 0.252 4.892 4.640 -0.001 0.000 0.263 57 D C 1.338 177.681 176.300 0.073 0.000 1.153 57 D CA -0.579 53.488 54.000 0.112 0.000 1.038 57 D CB 0.548 41.405 40.800 0.095 0.000 1.120 57 D HN 0.646 nan 8.370 nan 0.000 0.564 58 G N -0.912 107.909 108.800 0.035 0.000 2.498 58 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.219 58 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.219 58 G C 0.894 175.764 174.900 -0.050 0.000 1.119 58 G CA 0.243 45.344 45.100 0.002 0.000 0.766 58 G HN 0.475 nan 8.290 nan 0.000 0.552 59 N N 0.220 118.856 118.700 -0.106 0.000 2.280 59 N HA 0.111 4.851 4.740 -0.001 0.000 0.192 59 N C 1.671 176.931 175.510 -0.416 0.000 1.109 59 N CA 0.814 53.702 53.050 -0.272 0.000 0.855 59 N CB 0.531 38.825 38.487 -0.322 0.000 0.974 59 N HN 0.365 nan 8.380 nan 0.000 0.482 60 G N 0.654 109.339 108.800 -0.192 0.000 2.143 60 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.249 60 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.249 60 G C -0.325 174.659 174.900 0.140 0.000 0.981 60 G CA 0.011 45.069 45.100 -0.069 0.000 0.665 60 G HN 0.547 nan 8.290 nan 0.000 0.528 61 H N -0.542 118.656 119.070 0.213 0.000 2.511 61 H HA 0.579 5.135 4.556 -0.001 0.000 0.346 61 H C 1.044 176.456 175.328 0.140 0.000 1.128 61 H CA -0.933 55.221 56.048 0.176 0.000 1.342 61 H CB 1.056 30.877 29.762 0.098 0.000 1.470 61 H HN 0.173 nan 8.280 nan 0.000 0.546 62 L N 2.488 123.817 121.223 0.175 0.000 2.456 62 L HA 0.054 4.394 4.340 -0.001 0.000 0.272 62 L C -0.247 176.632 176.870 0.015 0.000 1.189 62 L CA -0.387 54.399 54.840 -0.090 0.000 0.846 62 L CB 0.619 42.621 42.059 -0.096 0.000 1.111 62 L HN 0.402 nan 8.230 nan 0.000 0.475 63 V N 4.563 124.464 119.914 -0.022 0.000 2.304 63 V HA 0.210 4.329 4.120 -0.001 0.000 0.269 63 V C 0.949 177.100 176.094 0.095 0.000 1.036 63 V CA -0.358 61.978 62.300 0.059 0.000 0.840 63 V CB 0.756 32.615 31.823 0.061 0.000 1.036 63 V HN 0.724 nan 8.190 nan 0.000 0.466 64 R N 1.942 122.524 120.500 0.135 0.000 2.310 64 R HA 0.048 4.387 4.340 -0.001 0.000 0.202 64 R C 0.362 176.864 176.300 0.338 0.000 0.933 64 R CA 0.551 56.775 56.100 0.207 0.000 1.054 64 R CB 0.121 30.549 30.300 0.212 0.000 0.985 64 R HN 0.810 nan 8.270 nan 0.000 0.489 65 D N -0.163 120.434 120.400 0.328 0.000 2.501 65 D HA -0.021 4.618 4.640 -0.001 0.000 0.226 65 D C 0.161 176.670 176.300 0.348 0.000 1.198 65 D CA -0.418 53.863 54.000 0.469 0.000 0.830 65 D CB 0.173 41.188 40.800 0.357 0.000 1.014 65 D HN -0.023 nan 8.370 nan 0.000 0.496 66 S N -0.035 115.830 115.700 0.275 0.000 2.585 66 S HA 0.460 4.930 4.470 -0.001 0.000 0.273 66 S C -0.394 174.383 174.600 0.296 0.000 1.339 66 S CA -0.783 57.553 58.200 0.227 0.000 1.028 66 S CB 0.612 63.902 63.200 0.151 0.000 0.906 66 S HN 0.252 nan 8.310 nan 0.000 0.528 67 F N 2.500 122.507 119.950 0.096 0.000 2.557 67 F HA 0.688 5.215 4.527 -0.001 0.000 0.316 67 F C -1.949 173.916 175.800 0.109 0.000 1.141 67 F CA -1.075 56.973 58.000 0.080 0.000 0.922 67 F CB 1.087 40.096 39.000 0.015 0.000 1.194 67 F HN 0.558 nan 8.300 nan 0.000 0.443 68 L N 4.893 125.697 121.223 -0.698 0.000 2.354 68 L HA 0.615 4.955 4.340 -0.001 0.000 0.269 68 L C -0.941 175.448 176.870 -0.801 0.000 1.005 68 L CA -0.660 53.822 54.840 -0.598 0.000 0.819 68 L CB 2.190 43.857 42.059 -0.654 0.000 1.311 68 L HN 0.547 nan 8.230 nan 0.000 0.423 69 E N 1.205 121.152 120.200 -0.423 0.000 2.266 69 E HA 0.716 5.066 4.350 -0.001 0.000 0.268 69 E C -1.272 175.205 176.600 -0.205 0.000 0.879 69 E CA -0.955 55.241 56.400 -0.340 0.000 0.762 69 E CB 3.119 32.816 29.700 -0.005 0.000 1.199 69 E HN 0.416 nan 8.360 nan 0.000 0.422 70 V N -0.548 119.186 119.914 -0.300 0.000 2.914 70 V HA 0.709 4.829 4.120 -0.001 0.000 0.314 70 V C -1.321 174.853 176.094 0.134 0.000 1.084 70 V CA -0.704 61.541 62.300 -0.092 0.000 0.963 70 V CB 2.333 34.055 31.823 -0.168 0.000 1.025 70 V HN 0.866 nan 8.190 nan 0.000 0.432 71 W N 5.571 126.901 121.300 0.050 0.000 3.326 71 W HA 0.643 5.303 4.660 -0.000 0.000 0.333 71 W C -1.702 174.958 176.519 0.235 0.000 1.108 71 W CA -0.392 57.075 57.345 0.204 0.000 1.245 71 W CB 2.042 31.665 29.460 0.271 0.000 1.331 71 W HN 1.046 nan 8.180 nan 0.000 0.464 72 Q N 3.743 123.451 119.800 -0.154 0.000 2.511 72 Q HA 0.796 5.136 4.340 -0.001 0.000 0.289 72 Q C -1.269 174.341 176.000 -0.650 0.000 1.021 72 Q CA -0.993 54.647 55.803 -0.272 0.000 0.785 72 Q CB 2.058 30.701 28.738 -0.157 0.000 1.472 72 Q HN 0.370 nan 8.270 nan 0.000 0.411 73 A N 1.063 123.259 122.820 -1.041 0.000 2.272 73 A HA 0.484 4.804 4.320 -0.001 0.000 0.275 73 A C -0.374 176.872 177.584 -0.565 0.000 1.096 73 A CA -0.010 51.351 52.037 -1.126 0.000 0.822 73 A CB 0.045 18.374 19.000 -1.118 0.000 1.088 73 A HN 0.867 nan 8.150 nan 0.000 0.495 74 D N -0.280 119.803 120.400 -0.530 0.000 2.414 74 D HA 0.381 5.020 4.640 -0.001 0.000 0.259 74 D C 1.096 177.043 176.300 -0.588 0.000 1.269 74 D CA 0.170 53.698 54.000 -0.788 0.000 1.028 74 D CB 0.191 40.594 40.800 -0.660 0.000 1.093 74 D HN 0.469 nan 8.370 nan 0.000 0.545 75 A N -0.346 122.125 122.820 -0.582 0.000 2.076 75 A HA -0.188 4.132 4.320 -0.001 0.000 0.220 75 A C 1.338 178.748 177.584 -0.289 0.000 1.160 75 A CA 1.051 52.852 52.037 -0.392 0.000 0.653 75 A CB -0.713 18.080 19.000 -0.344 0.000 0.801 75 A HN 0.545 nan 8.150 nan 0.000 0.455 76 N N -0.508 118.025 118.700 -0.278 0.000 2.268 76 N HA 0.185 4.925 4.740 -0.001 0.000 0.204 76 N C 0.901 176.291 175.510 -0.200 0.000 1.124 76 N CA 0.806 53.737 53.050 -0.198 0.000 0.838 76 N CB 0.311 38.706 38.487 -0.153 0.000 0.994 76 N HN 0.569 nan 8.380 nan 0.000 0.489 77 G N 1.224 109.862 108.800 -0.271 0.000 2.272 77 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.280 77 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.280 77 G C -0.408 174.323 174.900 -0.282 0.000 1.067 77 G CA 0.032 44.961 45.100 -0.286 0.000 0.902 77 G HN 0.412 nan 8.290 nan 0.000 0.500 78 E N -1.093 118.914 120.200 -0.322 0.000 2.222 78 E HA 0.510 4.860 4.350 -0.001 0.000 0.267 78 E C -0.947 175.449 176.600 -0.339 0.000 0.884 78 E CA -0.964 55.299 56.400 -0.229 0.000 0.764 78 E CB 1.348 30.983 29.700 -0.108 0.000 1.169 78 E HN 0.235 nan 8.360 nan 0.000 0.413 79 Y N 1.919 122.156 120.300 -0.105 0.000 2.383 79 Y HA 0.106 4.656 4.550 -0.000 0.000 0.344 79 Y C 0.126 176.011 175.900 -0.024 0.000 0.986 79 Y CA -0.561 57.429 58.100 -0.184 0.000 1.175 79 Y CB 0.942 39.300 38.460 -0.169 0.000 1.152 79 Y HN 0.199 nan 8.280 nan 0.000 0.511 80 Q N 4.168 124.031 119.800 0.106 0.000 2.456 80 Q HA 0.067 4.406 4.340 -0.001 0.000 0.234 80 Q C 0.447 176.622 176.000 0.290 0.000 1.061 80 Q CA -0.203 55.705 55.803 0.174 0.000 0.896 80 Q CB 0.762 29.602 28.738 0.170 0.000 1.233 80 Q HN 0.819 nan 8.270 nan 0.000 0.506 81 D N 0.763 121.381 120.400 0.364 0.000 2.213 81 D HA -0.066 4.574 4.640 -0.001 0.000 0.205 81 D C 0.230 176.709 176.300 0.298 0.000 0.961 81 D CA 0.152 54.425 54.000 0.456 0.000 0.853 81 D CB 0.170 41.206 40.800 0.393 0.000 0.967 81 D HN 0.307 nan 8.370 nan 0.000 0.496 82 A N 0.744 123.689 122.820 0.208 0.000 2.489 82 A HA 0.140 4.460 4.320 -0.001 0.000 0.289 82 A C -0.756 176.932 177.584 0.174 0.000 1.216 82 A CA -0.346 51.787 52.037 0.159 0.000 0.883 82 A CB -1.156 17.907 19.000 0.106 0.000 1.110 82 A HN 0.315 nan 8.150 nan 0.000 0.523 83 Y N 3.638 123.995 120.300 0.095 0.000 2.377 83 Y HA 0.395 4.945 4.550 -0.000 0.000 0.330 83 Y C 0.188 176.130 175.900 0.071 0.000 1.108 83 Y CA 0.430 58.589 58.100 0.097 0.000 1.308 83 Y CB 0.556 39.081 38.460 0.107 0.000 1.216 83 Y HN 0.728 nan 8.280 nan 0.000 0.518 84 N N 5.583 124.082 118.700 -0.335 0.000 2.554 84 N HA 0.102 4.842 4.740 -0.001 0.000 0.271 84 N C -0.327 175.019 175.510 -0.275 0.000 1.081 84 N CA -0.464 52.498 53.050 -0.146 0.000 0.994 84 N CB 1.128 39.588 38.487 -0.045 0.000 1.641 84 N HN 0.827 nan 8.380 nan 0.000 0.511 85 L N 1.753 122.911 121.223 -0.108 0.000 2.353 85 L HA -0.046 4.294 4.340 -0.001 0.000 0.220 85 L C 1.708 178.548 176.870 -0.051 0.000 1.133 85 L CA 1.015 55.817 54.840 -0.064 0.000 0.798 85 L CB 0.012 42.103 42.059 0.054 0.000 0.922 85 L HN 0.617 nan 8.230 nan 0.000 0.445 86 E N -0.062 120.112 120.200 -0.042 0.000 2.046 86 E HA -0.064 4.286 4.350 -0.001 0.000 0.190 86 E C 0.462 177.046 176.600 -0.027 0.000 0.982 86 E CA -0.019 56.370 56.400 -0.020 0.000 0.800 86 E CB 0.116 29.814 29.700 -0.004 0.000 0.756 86 E HN 0.467 nan 8.360 nan 0.000 0.449 87 N N 0.584 119.252 118.700 -0.053 0.000 2.237 87 N HA -0.118 4.622 4.740 -0.001 0.000 0.245 87 N C 0.413 175.914 175.510 -0.016 0.000 1.239 87 N CA 0.553 53.582 53.050 -0.036 0.000 0.842 87 N CB 0.556 39.001 38.487 -0.071 0.000 1.089 87 N HN 0.124 nan 8.380 nan 0.000 0.454 88 A N 0.924 123.768 122.820 0.039 0.000 2.067 88 A HA 0.041 4.361 4.320 -0.001 0.000 0.217 88 A C 0.282 177.956 177.584 0.151 0.000 1.156 88 A CA 0.789 52.876 52.037 0.083 0.000 0.683 88 A CB -0.109 18.947 19.000 0.093 0.000 0.808 88 A HN 0.551 nan 8.150 nan 0.000 0.455 89 F N 0.114 120.037 119.950 -0.044 0.000 2.574 89 F HA 0.504 5.031 4.527 -0.001 0.000 0.313 89 F C -1.525 174.233 175.800 -0.071 0.000 1.130 89 F CA -1.386 56.578 58.000 -0.061 0.000 0.936 89 F CB 1.483 40.434 39.000 -0.081 0.000 1.219 89 F HN -0.055 nan 8.300 nan 0.000 0.445 90 N N 3.450 121.482 118.700 -1.112 0.000 2.314 90 N HA 0.208 4.947 4.740 -0.001 0.000 0.294 90 N C -0.005 174.873 175.510 -1.053 0.000 1.029 90 N CA -0.357 52.248 53.050 -0.741 0.000 0.845 90 N CB 2.209 40.408 38.487 -0.480 0.000 1.321 90 N HN 0.565 nan 8.380 nan 0.000 0.481 91 S N 0.799 116.240 115.700 -0.432 0.000 2.428 91 S HA 0.028 4.497 4.470 -0.001 0.000 0.230 91 S C 0.371 175.047 174.600 0.126 0.000 1.014 91 S CA 0.644 58.708 58.200 -0.226 0.000 0.957 91 S CB -0.054 62.915 63.200 -0.386 0.000 0.784 91 S HN 0.528 nan 8.310 nan 0.000 0.499 92 F N 1.065 121.199 119.950 0.306 0.000 2.421 92 F HA 0.640 5.167 4.527 -0.001 0.000 0.337 92 F C 0.354 176.304 175.800 0.251 0.000 1.105 92 F CA -0.355 57.904 58.000 0.431 0.000 1.049 92 F CB 1.111 40.395 39.000 0.473 0.000 1.139 92 F HN 0.018 nan 8.300 nan 0.000 0.479 93 G N 4.930 113.240 108.800 -0.817 0.000 2.684 93 G HA2 0.667 4.627 3.960 -0.001 0.000 0.290 93 G HA3 0.667 4.627 3.960 -0.001 0.000 0.290 93 G C -1.892 172.483 174.900 -0.875 0.000 1.425 93 G CA -1.130 43.599 45.100 -0.617 0.000 0.822 93 G HN 0.684 nan 8.290 nan 0.000 0.482 94 R N -0.607 119.567 120.500 -0.543 0.000 2.725 94 R HA 0.822 5.162 4.340 -0.001 0.000 0.277 94 R C -1.105 174.704 176.300 -0.820 0.000 0.987 94 R CA -0.761 55.027 56.100 -0.520 0.000 0.901 94 R CB 2.556 32.830 30.300 -0.043 0.000 1.207 94 R HN 0.606 nan 8.270 nan 0.000 0.463 95 T N -0.310 113.755 114.554 -0.814 0.000 2.731 95 T HA 0.820 5.170 4.350 -0.001 0.000 0.300 95 T C -1.919 172.608 174.700 -0.288 0.000 1.283 95 T CA -0.343 61.269 62.100 -0.812 0.000 1.005 95 T CB 1.938 70.478 68.868 -0.547 0.000 1.420 95 T HN 0.750 nan 8.240 nan 0.000 0.503 96 A N 1.061 123.904 122.820 0.038 0.000 2.599 96 A HA 0.693 5.013 4.320 -0.001 0.000 0.294 96 A C -0.231 177.506 177.584 0.256 0.000 1.055 96 A CA -0.322 51.867 52.037 0.254 0.000 0.683 96 A CB 0.841 20.197 19.000 0.594 0.000 1.278 96 A HN 1.165 nan 8.150 nan 0.000 0.412 97 T N -0.083 114.612 114.554 0.236 0.000 2.910 97 T HA 0.560 4.909 4.350 -0.001 0.000 0.293 97 T C 0.579 175.283 174.700 0.006 0.000 1.015 97 T CA 0.357 62.568 62.100 0.185 0.000 1.094 97 T CB 0.599 69.592 68.868 0.209 0.000 0.968 97 T HN 1.636 nan 8.240 nan 0.000 0.521 98 T N 0.942 115.487 114.554 -0.016 0.000 2.916 98 T HA 0.213 4.562 4.350 -0.001 0.000 0.303 98 T C 0.728 175.395 174.700 -0.055 0.000 1.025 98 T CA -0.705 61.323 62.100 -0.119 0.000 1.142 98 T CB -0.044 68.810 68.868 -0.023 0.000 0.947 98 T HN 0.439 nan 8.240 nan 0.000 0.544 99 F N 1.318 121.291 119.950 0.038 0.000 2.333 99 F HA 0.005 4.532 4.527 -0.001 0.000 0.300 99 F C 1.935 177.753 175.800 0.029 0.000 1.083 99 F CA 0.526 58.541 58.000 0.024 0.000 1.395 99 F CB -0.678 38.321 39.000 -0.002 0.000 1.056 99 F HN 0.694 nan 8.300 nan 0.000 0.529 100 D N 0.358 120.850 120.400 0.153 0.000 2.432 100 D HA 0.105 4.744 4.640 -0.001 0.000 0.270 100 D C 2.257 178.599 176.300 0.071 0.000 1.256 100 D CA 0.533 54.594 54.000 0.101 0.000 1.022 100 D CB -0.977 39.870 40.800 0.078 0.000 0.916 100 D HN 0.054 nan 8.370 nan 0.000 0.253 101 A N 0.258 123.107 122.820 0.048 0.000 1.985 101 A HA -0.053 4.267 4.320 -0.001 0.000 0.223 101 A C 2.022 179.620 177.584 0.024 0.000 1.189 101 A CA 3.585 55.641 52.037 0.032 0.000 0.658 101 A CB -1.595 17.418 19.000 0.021 0.000 0.820 101 A HN 1.258 nan 8.150 nan 0.000 0.464 102 G N -1.172 107.648 108.800 0.033 0.000 2.198 102 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.257 102 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.257 102 G C -0.127 174.782 174.900 0.015 0.000 1.042 102 G CA 0.696 45.816 45.100 0.033 0.000 0.791 102 G HN 0.974 nan 8.290 nan 0.000 0.502 103 E N 0.030 120.236 120.200 0.009 0.000 2.195 103 E HA 0.619 4.969 4.350 -0.001 0.000 0.271 103 E C 0.599 177.221 176.600 0.037 0.000 0.923 103 E CA -1.449 54.924 56.400 -0.044 0.000 0.790 103 E CB 1.022 30.667 29.700 -0.092 0.000 1.155 103 E HN 0.437 nan 8.360 nan 0.000 0.402 104 W N 2.896 124.191 121.300 -0.009 0.000 2.578 104 W HA 0.643 5.303 4.660 -0.000 0.000 0.346 104 W C -1.061 175.432 176.519 -0.042 0.000 1.075 104 W CA -0.873 56.457 57.345 -0.025 0.000 1.233 104 W CB 0.923 30.361 29.460 -0.037 0.000 1.358 104 W HN 0.558 nan 8.180 nan 0.000 0.574 105 T N 0.498 115.199 114.554 0.245 0.000 2.903 105 T HA 0.703 5.053 4.350 -0.001 0.000 0.299 105 T C -1.831 172.907 174.700 0.062 0.000 1.093 105 T CA -0.779 61.340 62.100 0.033 0.000 1.002 105 T CB 2.231 71.052 68.868 -0.079 0.000 1.127 105 T HN 0.584 nan 8.240 nan 0.000 0.488 106 L N 1.780 122.942 121.223 -0.102 0.000 2.482 106 L HA 0.522 4.861 4.340 -0.001 0.000 0.263 106 L C -1.492 175.159 176.870 -0.366 0.000 0.957 106 L CA -0.438 54.304 54.840 -0.162 0.000 0.836 106 L CB 2.074 44.197 42.059 0.108 0.000 1.324 106 L HN 0.876 nan 8.230 nan 0.000 0.406 107 H N 3.497 122.602 119.070 0.058 0.000 2.623 107 H HA 0.617 5.173 4.556 -0.001 0.000 0.299 107 H C -0.481 174.897 175.328 0.083 0.000 1.052 107 H CA -0.188 55.909 56.048 0.082 0.000 1.231 107 H CB 1.708 31.520 29.762 0.083 0.000 1.389 107 H HN 0.679 nan 8.280 nan 0.000 0.469 108 T N 1.523 116.172 114.554 0.159 0.000 2.612 108 T HA 0.455 4.805 4.350 -0.001 0.000 0.296 108 T C -1.090 173.619 174.700 0.015 0.000 1.148 108 T CA -0.429 61.753 62.100 0.136 0.000 1.077 108 T CB 1.120 70.069 68.868 0.134 0.000 1.591 108 T HN 0.354 nan 8.240 nan 0.000 0.479 109 V N 0.732 120.609 119.914 -0.062 0.000 2.680 109 V HA 0.760 4.880 4.120 -0.001 0.000 0.309 109 V C -0.336 175.627 176.094 -0.219 0.000 1.052 109 V CA -1.051 61.093 62.300 -0.261 0.000 0.908 109 V CB 1.469 32.985 31.823 -0.512 0.000 1.001 109 V HN 0.969 nan 8.190 nan 0.000 0.431 110 K N 5.818 126.057 120.400 -0.269 0.000 2.447 110 K HA 0.308 4.628 4.320 -0.001 0.000 0.281 110 K C -2.202 174.182 176.600 -0.360 0.000 1.031 110 K CA -1.047 55.004 56.287 -0.393 0.000 1.019 110 K CB 0.605 32.801 32.500 -0.507 0.000 0.918 110 K HN 0.730 nan 8.250 nan 0.000 0.476 111 P HA 0.084 nan 4.420 nan 0.000 0.274 111 P C -0.190 176.935 177.300 -0.291 0.000 1.231 111 P CA -0.367 62.542 63.100 -0.318 0.000 0.790 111 P CB 1.107 32.632 31.700 -0.292 0.000 0.951 112 G N 1.091 109.705 108.800 -0.309 0.000 2.580 112 G HA2 0.379 4.338 3.960 -0.001 0.000 0.278 112 G HA3 0.379 4.338 3.960 -0.001 0.000 0.278 112 G C -0.472 174.309 174.900 -0.199 0.000 1.212 112 G CA -0.606 44.354 45.100 -0.233 0.000 0.939 112 G HN 0.362 nan 8.290 nan 0.000 0.513 113 V N 0.197 120.038 119.914 -0.122 0.000 2.614 113 V HA 0.380 4.499 4.120 -0.001 0.000 0.291 113 V C 0.651 176.713 176.094 -0.054 0.000 1.049 113 V CA -0.303 61.964 62.300 -0.056 0.000 1.038 113 V CB 0.877 32.691 31.823 -0.015 0.000 0.980 113 V HN 0.702 nan 8.190 nan 0.000 0.481 114 V N 2.373 122.289 119.914 0.003 0.000 2.864 114 V HA 0.726 4.846 4.120 -0.001 0.000 0.314 114 V C -0.382 175.755 176.094 0.072 0.000 1.073 114 V CA -1.039 61.286 62.300 0.041 0.000 0.956 114 V CB 2.151 34.024 31.823 0.084 0.000 1.023 114 V HN 0.715 nan 8.190 nan 0.000 0.435 115 N N 2.845 121.579 118.700 0.057 0.000 2.489 115 N HA 0.405 5.145 4.740 -0.001 0.000 0.284 115 N C -0.272 175.265 175.510 0.044 0.000 1.158 115 N CA -0.401 52.675 53.050 0.043 0.000 0.965 115 N CB 1.250 39.753 38.487 0.027 0.000 1.195 115 N HN 1.041 nan 8.380 nan 0.000 0.506 116 N N -0.512 118.202 118.700 0.023 0.000 2.418 116 N HA 0.231 4.970 4.740 -0.001 0.000 0.283 116 N C 0.756 176.267 175.510 0.002 0.000 1.267 116 N CA -0.302 52.750 53.050 0.003 0.000 0.975 116 N CB -0.081 38.395 38.487 -0.018 0.000 1.167 116 N HN 0.417 nan 8.380 nan 0.000 0.581 117 A N -0.368 122.447 122.820 -0.008 0.000 1.948 117 A HA -0.044 4.275 4.320 -0.001 0.000 0.220 117 A C 2.088 179.671 177.584 -0.000 0.000 1.177 117 A CA 2.339 54.374 52.037 -0.004 0.000 0.636 117 A CB -1.481 17.513 19.000 -0.010 0.000 0.815 117 A HN 0.899 nan 8.150 nan 0.000 0.449 118 A N -2.280 120.538 122.820 -0.002 0.000 2.167 118 A HA 0.375 4.694 4.320 -0.001 0.000 0.214 118 A C 1.935 179.521 177.584 0.003 0.000 1.151 118 A CA 1.411 53.448 52.037 0.000 0.000 0.735 118 A CB -0.751 18.248 19.000 -0.002 0.000 0.802 118 A HN 1.915 nan 8.150 nan 0.000 0.467 119 G N -2.166 106.637 108.800 0.006 0.000 2.179 119 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.220 119 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.220 119 G C 0.120 175.025 174.900 0.009 0.000 0.990 119 G CA 0.000 45.106 45.100 0.009 0.000 0.646 119 G HN 0.821 nan 8.290 nan 0.000 0.517 120 V N 2.863 122.782 119.914 0.008 0.000 2.498 120 V HA 0.481 4.600 4.120 -0.001 0.000 0.279 120 V C -1.327 174.778 176.094 0.018 0.000 1.048 120 V CA -1.487 60.819 62.300 0.010 0.000 0.967 120 V CB 1.353 33.179 31.823 0.005 0.000 0.988 120 V HN 0.214 nan 8.190 nan 0.000 0.473 121 P HA 0.249 nan 4.420 nan 0.000 0.275 121 P C -0.718 176.614 177.300 0.053 0.000 1.227 121 P CA -0.190 62.931 63.100 0.036 0.000 0.781 121 P CB 0.729 32.447 31.700 0.029 0.000 0.906 122 M N 1.618 121.270 119.600 0.087 0.000 2.478 122 M HA 0.502 4.982 4.480 -0.001 0.000 0.327 122 M C 0.679 177.097 176.300 0.196 0.000 1.187 122 M CA -0.865 54.509 55.300 0.124 0.000 1.022 122 M CB 1.780 34.440 32.600 0.100 0.000 1.629 122 M HN 0.330 nan 8.290 nan 0.000 0.461 123 A N 2.720 125.703 122.820 0.272 0.000 2.448 123 A HA 0.379 4.699 4.320 -0.001 0.000 0.239 123 A C -2.446 175.336 177.584 0.330 0.000 1.080 123 A CA -1.003 51.219 52.037 0.309 0.000 0.779 123 A CB -0.854 18.396 19.000 0.417 0.000 1.026 123 A HN 0.453 nan 8.150 nan 0.000 0.499 124 P HA 0.125 nan 4.420 nan 0.000 0.262 124 P C -0.602 176.750 177.300 0.086 0.000 1.182 124 P CA 1.022 64.199 63.100 0.128 0.000 0.761 124 P CB 0.244 32.018 31.700 0.124 0.000 0.795 125 H N 1.482 120.440 119.070 -0.186 0.000 3.042 125 H HA 0.498 5.054 4.556 -0.001 0.000 0.346 125 H C -1.454 173.696 175.328 -0.297 0.000 1.294 125 H CA -1.024 54.712 56.048 -0.519 0.000 1.141 125 H CB 0.602 29.800 29.762 -0.939 0.000 1.872 125 H HN 0.149 nan 8.280 nan 0.000 0.541 126 I N 2.263 122.648 120.570 -0.308 0.000 2.362 126 I HA 0.156 4.325 4.170 -0.001 0.000 0.289 126 I C -0.253 175.843 176.117 -0.034 0.000 0.994 126 I CA -0.746 60.453 61.300 -0.168 0.000 1.158 126 I CB 1.332 39.227 38.000 -0.175 0.000 1.315 126 I HN 0.369 nan 8.210 nan 0.000 0.451 127 N N 7.898 126.668 118.700 0.118 0.000 2.430 127 N HA 0.449 5.189 4.740 -0.001 0.000 0.265 127 N C -0.666 174.969 175.510 0.207 0.000 1.100 127 N CA -0.003 53.183 53.050 0.228 0.000 0.961 127 N CB 1.646 40.342 38.487 0.348 0.000 1.075 127 N HN 0.440 nan 8.380 nan 0.000 0.478 128 I N 0.909 121.605 120.570 0.209 0.000 2.530 128 I HA 0.259 4.428 4.170 -0.001 0.000 0.297 128 I C -0.084 176.175 176.117 0.236 0.000 1.011 128 I CA -0.606 60.786 61.300 0.155 0.000 1.107 128 I CB 1.771 39.819 38.000 0.080 0.000 1.285 128 I HN 0.219 nan 8.210 nan 0.000 0.436 129 S N 6.043 121.823 115.700 0.133 0.000 2.561 129 S HA 0.584 5.054 4.470 -0.001 0.000 0.303 129 S C -0.853 173.662 174.600 -0.140 0.000 1.110 129 S CA -0.486 57.729 58.200 0.025 0.000 1.034 129 S CB 1.868 65.123 63.200 0.092 0.000 1.010 129 S HN 0.409 nan 8.310 nan 0.000 0.482 130 L N 3.913 124.950 121.223 -0.310 0.000 2.322 130 L HA 0.789 5.129 4.340 -0.001 0.000 0.281 130 L C -1.814 174.786 176.870 -0.451 0.000 1.014 130 L CA -0.225 54.471 54.840 -0.241 0.000 0.815 130 L CB 0.449 42.440 42.059 -0.113 0.000 1.247 130 L HN 0.556 nan 8.230 nan 0.000 0.421 131 F N 4.103 124.080 119.950 0.045 0.000 2.577 131 F HA 0.958 5.484 4.527 -0.001 0.000 0.318 131 F C 0.271 176.120 175.800 0.082 0.000 1.065 131 F CA -0.092 57.963 58.000 0.092 0.000 0.929 131 F CB 2.111 41.240 39.000 0.214 0.000 1.237 131 F HN 0.761 nan 8.300 nan 0.000 0.468 132 A N 1.377 124.328 122.820 0.218 0.000 2.519 132 A HA 0.456 4.776 4.320 -0.001 0.000 0.298 132 A C -1.243 176.374 177.584 0.054 0.000 0.963 132 A CA -1.090 51.020 52.037 0.121 0.000 0.624 132 A CB 0.699 19.762 19.000 0.105 0.000 1.356 132 A HN 0.831 nan 8.150 nan 0.000 0.441 133 R N 0.263 120.777 120.500 0.024 0.000 2.585 133 R HA 0.385 4.725 4.340 -0.001 0.000 0.275 133 R C 1.296 177.595 176.300 -0.002 0.000 1.018 133 R CA 2.022 58.114 56.100 -0.013 0.000 1.072 133 R CB 0.040 30.321 30.300 -0.031 0.000 0.953 133 R HN 2.547 nan 8.270 nan 0.000 0.419 134 G N 3.764 112.557 108.800 -0.011 0.000 2.176 134 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.253 134 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.253 134 G C 0.143 175.029 174.900 -0.024 0.000 0.979 134 G CA 0.227 45.319 45.100 -0.013 0.000 0.641 134 G HN 0.581 nan 8.290 nan 0.000 0.530 135 I N 1.913 122.470 120.570 -0.023 0.000 2.388 135 I HA 0.241 4.410 4.170 -0.001 0.000 0.281 135 I C 0.974 177.072 176.117 -0.032 0.000 1.046 135 I CA -0.943 60.326 61.300 -0.051 0.000 1.187 135 I CB 1.027 38.983 38.000 -0.073 0.000 1.351 135 I HN -0.045 nan 8.210 nan 0.000 0.472 136 N N 5.078 123.749 118.700 -0.048 0.000 2.120 136 N HA -0.013 4.727 4.740 -0.001 0.000 0.188 136 N C 0.402 175.896 175.510 -0.026 0.000 1.024 136 N CA 1.380 54.411 53.050 -0.031 0.000 0.852 136 N CB 0.673 39.139 38.487 -0.036 0.000 1.003 136 N HN 0.505 nan 8.380 nan 0.000 0.424 137 I N 1.721 122.239 120.570 -0.086 0.000 2.499 137 I HA 0.077 4.247 4.170 -0.001 0.000 0.288 137 I C -0.347 175.609 176.117 -0.268 0.000 1.048 137 I CA -0.906 60.317 61.300 -0.128 0.000 1.062 137 I CB 1.371 39.273 38.000 -0.163 0.000 1.238 137 I HN 0.133 nan 8.210 nan 0.000 0.426 138 H N 6.816 125.668 119.070 -0.364 0.000 3.038 138 H HA 0.123 4.679 4.556 -0.001 0.000 0.338 138 H C -1.268 173.646 175.328 -0.691 0.000 1.041 138 H CA -0.089 55.523 56.048 -0.727 0.000 1.394 138 H CB 0.276 29.157 29.762 -1.469 0.000 1.357 138 H HN 0.482 nan 8.280 nan 0.000 0.600 139 L N 3.579 124.430 121.223 -0.621 0.000 2.307 139 L HA 0.245 4.585 4.340 -0.001 0.000 0.282 139 L C 0.507 177.184 176.870 -0.322 0.000 1.051 139 L CA -0.636 53.851 54.840 -0.588 0.000 0.804 139 L CB 0.911 42.400 42.059 -0.950 0.000 1.197 139 L HN 0.583 nan 8.230 nan 0.000 0.431 140 H N 1.183 120.265 119.070 0.021 0.000 2.457 140 H HA 0.499 5.055 4.556 -0.001 0.000 0.335 140 H C -0.419 175.212 175.328 0.506 0.000 1.115 140 H CA -0.203 56.008 56.048 0.272 0.000 1.219 140 H CB 2.319 32.248 29.762 0.278 0.000 1.471 140 H HN 0.524 nan 8.280 nan 0.000 0.491 141 T N 1.939 116.878 114.554 0.642 0.000 2.754 141 T HA 0.529 4.879 4.350 -0.001 0.000 0.296 141 T C -1.002 174.009 174.700 0.518 0.000 1.205 141 T CA -0.770 61.670 62.100 0.568 0.000 1.009 141 T CB 1.843 70.941 68.868 0.383 0.000 1.368 141 T HN 0.613 nan 8.240 nan 0.000 0.509 142 R N 1.059 121.830 120.500 0.452 0.000 2.621 142 R HA 0.594 4.934 4.340 -0.001 0.000 0.284 142 R C -1.366 174.881 176.300 -0.088 0.000 0.998 142 R CA -0.791 55.421 56.100 0.187 0.000 0.895 142 R CB 2.130 32.528 30.300 0.163 0.000 1.195 142 R HN 0.531 nan 8.270 nan 0.000 0.450 143 L N 3.250 124.204 121.223 -0.448 0.000 2.296 143 L HA 0.526 4.866 4.340 -0.001 0.000 0.286 143 L C -1.483 174.872 176.870 -0.859 0.000 1.023 143 L CA -0.569 53.727 54.840 -0.906 0.000 0.812 143 L CB 0.633 42.050 42.059 -1.070 0.000 1.223 143 L HN 0.569 nan 8.230 nan 0.000 0.421 144 Y N 3.504 123.411 120.300 -0.655 0.000 2.587 144 Y HA 0.531 5.080 4.550 -0.001 0.000 0.337 144 Y C -0.632 174.857 175.900 -0.684 0.000 1.065 144 Y CA -0.417 57.349 58.100 -0.558 0.000 1.126 144 Y CB 1.773 40.125 38.460 -0.180 0.000 1.279 144 Y HN 0.367 nan 8.280 nan 0.000 0.489 145 F N 1.214 121.169 119.950 0.009 0.000 2.427 145 F HA 0.213 4.740 4.527 -0.000 0.000 0.346 145 F C 1.082 176.940 175.800 0.097 0.000 1.120 145 F CA -1.217 56.731 58.000 -0.087 0.000 1.033 145 F CB 0.909 39.725 39.000 -0.307 0.000 1.126 145 F HN 0.568 nan 8.300 nan 0.000 0.462 146 D N 0.680 121.278 120.400 0.331 0.000 2.265 146 D HA -0.234 4.405 4.640 -0.001 0.000 0.208 146 D C 1.057 177.491 176.300 0.223 0.000 0.977 146 D CA 1.439 55.587 54.000 0.248 0.000 0.871 146 D CB -0.451 40.480 40.800 0.219 0.000 0.925 146 D HN 0.613 nan 8.370 nan 0.000 0.485 147 D N -0.175 120.395 120.400 0.284 0.000 2.340 147 D HA -0.084 4.555 4.640 -0.001 0.000 0.220 147 D C 0.590 176.979 176.300 0.149 0.000 1.039 147 D CA 0.151 54.269 54.000 0.196 0.000 0.866 147 D CB -0.213 40.709 40.800 0.204 0.000 0.913 147 D HN 0.108 nan 8.370 nan 0.000 0.523 148 E N 0.223 120.527 120.200 0.173 0.000 2.585 148 E HA 0.313 4.662 4.350 -0.001 0.000 0.206 148 E C 1.466 178.135 176.600 0.115 0.000 1.007 148 E CA -0.133 56.350 56.400 0.139 0.000 1.028 148 E CB 0.771 30.583 29.700 0.186 0.000 1.087 148 E HN 0.298 nan 8.360 nan 0.000 0.455 149 A N 1.144 124.022 122.820 0.097 0.000 1.929 149 A HA -0.352 3.967 4.320 -0.001 0.000 0.221 149 A C 2.117 179.728 177.584 0.045 0.000 1.211 149 A CA 1.882 53.958 52.037 0.065 0.000 0.657 149 A CB -0.397 18.637 19.000 0.056 0.000 0.827 149 A HN 0.307 nan 8.150 nan 0.000 0.462 150 Q N -1.133 118.693 119.800 0.043 0.000 2.030 150 Q HA -0.163 4.177 4.340 -0.001 0.000 0.204 150 Q C 2.557 178.578 176.000 0.034 0.000 0.986 150 Q CA 1.605 57.426 55.803 0.031 0.000 0.843 150 Q CB -0.432 28.321 28.738 0.026 0.000 0.904 150 Q HN 0.726 nan 8.270 nan 0.000 0.420 151 A N 1.698 124.549 122.820 0.052 0.000 1.865 151 A HA -0.253 4.066 4.320 -0.001 0.000 0.217 151 A C 1.785 179.404 177.584 0.058 0.000 1.191 151 A CA 1.790 53.866 52.037 0.065 0.000 0.623 151 A CB -0.723 18.337 19.000 0.100 0.000 0.826 151 A HN 0.331 nan 8.150 nan 0.000 0.444 152 N N 0.719 119.452 118.700 0.056 0.000 2.061 152 N HA -0.186 4.553 4.740 -0.001 0.000 0.193 152 N C 1.777 177.250 175.510 -0.061 0.000 1.030 152 N CA 1.852 54.889 53.050 -0.023 0.000 0.856 152 N CB -0.750 37.719 38.487 -0.029 0.000 1.023 152 N HN 0.499 nan 8.380 nan 0.000 0.424 153 A N 0.679 123.484 122.820 -0.026 0.000 2.070 153 A HA -0.097 4.222 4.320 -0.001 0.000 0.220 153 A C 1.837 179.407 177.584 -0.023 0.000 1.159 153 A CA 1.302 53.323 52.037 -0.027 0.000 0.656 153 A CB -0.142 18.852 19.000 -0.010 0.000 0.800 153 A HN 0.264 nan 8.150 nan 0.000 0.453 154 K N -1.497 118.897 120.400 -0.011 0.000 2.358 154 K HA 0.121 4.441 4.320 -0.001 0.000 0.200 154 K C 0.118 176.715 176.600 -0.005 0.000 1.030 154 K CA -0.233 56.051 56.287 -0.005 0.000 1.097 154 K CB 0.030 32.534 32.500 0.006 0.000 0.862 154 K HN 0.416 nan 8.250 nan 0.000 0.534 155 C N 3.680 122.972 119.300 -0.013 0.000 2.633 155 C HA 0.078 4.538 4.460 -0.001 0.000 0.415 155 C C -0.987 173.986 174.990 -0.027 0.000 1.393 155 C CA -1.607 57.409 59.018 -0.004 0.000 1.700 155 C CB 0.433 28.174 27.740 0.002 0.000 2.541 155 C HN 0.294 nan 8.230 nan 0.000 0.603 156 P HA -0.089 nan 4.420 nan 0.000 0.218 156 P C 1.541 178.817 177.300 -0.040 0.000 1.149 156 P CA 1.306 64.391 63.100 -0.025 0.000 0.817 156 P CB -0.045 31.642 31.700 -0.021 0.000 0.785 157 V N -0.233 119.645 119.914 -0.059 0.000 2.283 157 V HA -0.172 3.947 4.120 -0.001 0.000 0.243 157 V C 2.526 178.595 176.094 -0.041 0.000 1.039 157 V CA 1.302 63.547 62.300 -0.091 0.000 1.016 157 V CB -1.327 30.380 31.823 -0.192 0.000 0.650 157 V HN -0.008 nan 8.190 nan 0.000 0.449 158 L N 0.982 122.154 121.223 -0.084 0.000 2.079 158 L HA -0.159 4.181 4.340 -0.001 0.000 0.210 158 L C 2.212 179.052 176.870 -0.050 0.000 1.081 158 L CA 1.780 56.546 54.840 -0.124 0.000 0.752 158 L CB -1.240 40.611 42.059 -0.347 0.000 0.896 158 L HN 0.378 nan 8.230 nan 0.000 0.433 159 N N -0.774 117.900 118.700 -0.043 0.000 2.309 159 N HA -0.114 4.626 4.740 -0.001 0.000 0.182 159 N C 1.850 177.362 175.510 0.003 0.000 1.018 159 N CA 0.890 53.927 53.050 -0.022 0.000 0.876 159 N CB -0.158 38.316 38.487 -0.022 0.000 0.972 159 N HN 0.371 nan 8.380 nan 0.000 0.434 160 L N 0.705 121.940 121.223 0.020 0.000 2.275 160 L HA 0.046 4.386 4.340 -0.001 0.000 0.215 160 L C 0.581 177.491 176.870 0.066 0.000 1.119 160 L CA 0.334 55.200 54.840 0.045 0.000 0.790 160 L CB -0.186 41.906 42.059 0.054 0.000 0.919 160 L HN 0.017 nan 8.230 nan 0.000 0.443 161 I N 0.405 121.018 120.570 0.072 0.000 2.505 161 I HA -0.073 4.096 4.170 -0.001 0.000 0.287 161 I C 1.503 177.633 176.117 0.022 0.000 1.104 161 I CA 0.159 61.494 61.300 0.058 0.000 1.387 161 I CB 0.747 38.775 38.000 0.047 0.000 1.404 161 I HN 0.169 nan 8.210 nan 0.000 0.528 162 E N 4.153 124.364 120.200 0.019 0.000 2.049 162 E HA -0.201 4.149 4.350 -0.001 0.000 0.198 162 E C 0.408 177.008 176.600 -0.001 0.000 1.007 162 E CA 1.231 57.636 56.400 0.008 0.000 0.809 162 E CB 0.206 29.911 29.700 0.008 0.000 0.749 162 E HN 0.546 nan 8.360 nan 0.000 0.450 163 Q N -0.165 119.631 119.800 -0.007 0.000 2.296 163 Q HA 0.112 4.452 4.340 -0.001 0.000 0.257 163 Q C -1.929 174.060 176.000 -0.018 0.000 0.942 163 Q CA -1.748 54.047 55.803 -0.013 0.000 0.939 163 Q CB 1.246 29.974 28.738 -0.016 0.000 1.198 163 Q HN 0.066 nan 8.270 nan 0.000 0.429 164 P HA -0.196 nan 4.420 nan 0.000 0.216 164 P C 0.721 178.006 177.300 -0.024 0.000 1.150 164 P CA 1.383 64.470 63.100 -0.021 0.000 0.843 164 P CB 0.510 32.200 31.700 -0.017 0.000 0.787 165 Q N -0.821 118.965 119.800 -0.023 0.000 2.170 165 Q HA -0.089 4.251 4.340 -0.001 0.000 0.203 165 Q C 2.151 178.131 176.000 -0.033 0.000 0.976 165 Q CA 1.279 57.067 55.803 -0.025 0.000 0.858 165 Q CB -0.582 28.142 28.738 -0.024 0.000 0.907 165 Q HN 0.291 nan 8.270 nan 0.000 0.433 166 R N 0.155 120.632 120.500 -0.038 0.000 2.148 166 R HA 0.039 4.379 4.340 -0.001 0.000 0.223 166 R C 2.091 178.359 176.300 -0.053 0.000 1.088 166 R CA 0.776 56.843 56.100 -0.054 0.000 0.985 166 R CB -0.090 30.173 30.300 -0.061 0.000 0.880 166 R HN 0.243 nan 8.270 nan 0.000 0.451 167 R N 0.983 121.458 120.500 -0.041 0.000 2.096 167 R HA -0.122 4.217 4.340 -0.001 0.000 0.235 167 R C 1.903 178.183 176.300 -0.033 0.000 1.127 167 R CA 1.272 57.345 56.100 -0.046 0.000 0.968 167 R CB -0.148 30.114 30.300 -0.063 0.000 0.861 167 R HN 0.346 nan 8.270 nan 0.000 0.440 168 E N 0.006 120.194 120.200 -0.021 0.000 2.209 168 E HA -0.173 4.177 4.350 -0.001 0.000 0.196 168 E C 1.879 178.497 176.600 0.031 0.000 0.993 168 E CA 1.675 58.077 56.400 0.004 0.000 0.819 168 E CB -0.124 29.577 29.700 0.000 0.000 0.745 168 E HN 0.464 nan 8.360 nan 0.000 0.477 169 T N -1.005 113.553 114.554 0.007 0.000 3.007 169 T HA -0.063 4.287 4.350 -0.001 0.000 0.270 169 T C 1.620 176.406 174.700 0.145 0.000 1.107 169 T CA 0.610 62.714 62.100 0.005 0.000 1.118 169 T CB -0.091 68.723 68.868 -0.089 0.000 0.889 169 T HN 0.107 nan 8.240 nan 0.000 0.506 170 L N -0.147 121.192 121.223 0.192 0.000 2.607 170 L HA 0.452 4.791 4.340 -0.001 0.000 0.228 170 L C 0.294 177.352 176.870 0.313 0.000 1.123 170 L CA -0.105 54.940 54.840 0.342 0.000 0.890 170 L CB -0.056 42.153 42.059 0.249 0.000 1.103 170 L HN 0.273 nan 8.230 nan 0.000 0.468 171 I N 0.871 121.592 120.570 0.252 0.000 2.304 171 I HA 0.251 4.420 4.170 -0.001 0.000 0.291 171 I C 0.695 176.966 176.117 0.257 0.000 1.018 171 I CA -0.202 61.210 61.300 0.187 0.000 1.260 171 I CB 1.384 39.455 38.000 0.120 0.000 1.390 171 I HN -0.051 nan 8.210 nan 0.000 0.475 172 A N 5.309 128.231 122.820 0.170 0.000 2.401 172 A HA 0.607 4.926 4.320 -0.001 0.000 0.259 172 A C 0.382 178.178 177.584 0.353 0.000 1.103 172 A CA -0.499 51.708 52.037 0.283 0.000 0.789 172 A CB 0.158 19.206 19.000 0.080 0.000 1.035 172 A HN 0.717 nan 8.150 nan 0.000 0.491 173 K N 2.996 123.588 120.400 0.321 0.000 2.264 173 K HA 0.420 4.740 4.320 -0.001 0.000 0.277 173 K C 0.260 176.989 176.600 0.215 0.000 1.067 173 K CA -0.454 55.978 56.287 0.242 0.000 0.900 173 K CB 0.262 32.848 32.500 0.142 0.000 1.124 173 K HN 0.949 nan 8.250 nan 0.000 0.469 174 R N 1.026 121.630 120.500 0.175 0.000 2.734 174 R HA 0.396 4.735 4.340 -0.001 0.000 0.266 174 R C 0.255 176.462 176.300 -0.155 0.000 1.044 174 R CA 0.972 56.934 56.100 -0.230 0.000 1.128 174 R CB -0.075 30.056 30.300 -0.283 0.000 1.010 174 R HN 1.062 nan 8.270 nan 0.000 0.461 175 C N -0.293 118.864 119.300 -0.239 0.000 3.255 175 C HA 0.612 5.072 4.460 -0.001 0.000 0.370 175 C C -1.262 173.641 174.990 -0.144 0.000 1.823 175 C CA -1.002 57.937 59.018 -0.132 0.000 1.131 175 C CB 1.111 28.810 27.740 -0.068 0.000 2.141 175 C HN 0.935 nan 8.230 nan 0.000 0.419 176 E N -0.247 119.903 120.200 -0.084 0.000 2.304 176 E HA 0.692 5.041 4.350 -0.001 0.000 0.277 176 E C -1.978 174.602 176.600 -0.034 0.000 0.898 176 E CA -0.398 55.965 56.400 -0.061 0.000 0.764 176 E CB 2.341 32.011 29.700 -0.051 0.000 1.216 176 E HN 0.665 nan 8.360 nan 0.000 0.419 177 V N 4.623 124.525 119.914 -0.020 0.000 2.483 177 V HA 0.235 4.355 4.120 -0.001 0.000 0.297 177 V C -0.545 175.554 176.094 0.008 0.000 1.027 177 V CA -0.556 61.742 62.300 -0.003 0.000 0.855 177 V CB 1.736 33.561 31.823 0.003 0.000 0.995 177 V HN 0.951 nan 8.190 nan 0.000 0.424 178 D N 4.259 124.663 120.400 0.007 0.000 2.772 178 D HA -0.203 4.437 4.640 -0.001 0.000 0.233 178 D C 1.286 177.588 176.300 0.005 0.000 1.143 178 D CA 1.452 55.458 54.000 0.010 0.000 0.700 178 D CB -0.925 39.888 40.800 0.021 0.000 1.076 178 D HN 1.436 nan 8.370 nan 0.000 0.430 179 G N 0.087 108.886 108.800 -0.003 0.000 2.168 179 G HA2 -0.376 3.584 3.960 -0.001 0.000 0.263 179 G HA3 -0.376 3.584 3.960 -0.001 0.000 0.263 179 G C 0.277 175.173 174.900 -0.007 0.000 0.977 179 G CA 1.025 46.121 45.100 -0.007 0.000 0.659 179 G HN 0.619 nan 8.290 nan 0.000 0.533 180 K N 0.586 120.986 120.400 -0.000 0.000 2.156 180 K HA 0.556 4.875 4.320 -0.001 0.000 0.254 180 K C 0.140 176.732 176.600 -0.012 0.000 0.950 180 K CA -0.385 55.907 56.287 0.009 0.000 0.849 180 K CB 0.808 33.332 32.500 0.040 0.000 1.100 180 K HN 0.006 nan 8.250 nan 0.000 0.434 181 T N 2.176 116.720 114.554 -0.016 0.000 2.784 181 T HA 0.275 4.624 4.350 -0.001 0.000 0.291 181 T C -0.423 174.238 174.700 -0.066 0.000 0.942 181 T CA -0.188 61.865 62.100 -0.078 0.000 1.161 181 T CB 0.642 69.467 68.868 -0.072 0.000 0.885 181 T HN 0.586 nan 8.240 nan 0.000 0.534 182 A N 3.738 126.470 122.820 -0.146 0.000 2.401 182 A HA 0.779 5.099 4.320 -0.001 0.000 0.310 182 A C -1.556 175.928 177.584 -0.167 0.000 1.075 182 A CA -0.848 51.147 52.037 -0.069 0.000 0.746 182 A CB 1.171 20.146 19.000 -0.041 0.000 1.277 182 A HN 0.765 nan 8.150 nan 0.000 0.425 183 Y N 0.390 120.730 120.300 0.066 0.000 2.346 183 Y HA 0.558 5.107 4.550 -0.000 0.000 0.332 183 Y C 0.314 176.248 175.900 0.058 0.000 0.985 183 Y CA -0.497 57.667 58.100 0.106 0.000 1.112 183 Y CB 1.800 40.385 38.460 0.207 0.000 1.170 183 Y HN 0.783 nan 8.280 nan 0.000 0.447 184 R N 3.436 124.059 120.500 0.205 0.000 2.254 184 R HA 0.485 4.825 4.340 -0.001 0.000 0.318 184 R C -1.855 174.583 176.300 0.231 0.000 1.031 184 R CA -0.407 55.754 56.100 0.102 0.000 0.905 184 R CB 0.458 30.782 30.300 0.039 0.000 1.050 184 R HN 0.649 nan 8.270 nan 0.000 0.456 185 F N 4.834 124.780 119.950 -0.006 0.000 2.646 185 F HA 0.325 4.852 4.527 -0.001 0.000 0.364 185 F C -1.232 174.661 175.800 0.155 0.000 1.137 185 F CA -1.025 57.037 58.000 0.104 0.000 1.085 185 F CB 0.907 40.019 39.000 0.186 0.000 1.331 185 F HN 0.522 nan 8.300 nan 0.000 0.472 186 D N 5.961 126.192 120.400 -0.281 0.000 2.255 186 D HA 0.400 5.040 4.640 -0.001 0.000 0.249 186 D C -0.020 176.043 176.300 -0.395 0.000 1.078 186 D CA 0.247 54.148 54.000 -0.165 0.000 0.896 186 D CB 2.091 42.918 40.800 0.045 0.000 1.194 186 D HN 0.398 nan 8.370 nan 0.000 0.429 187 I N 2.210 122.720 120.570 -0.100 0.000 2.382 187 I HA 0.271 4.440 4.170 -0.001 0.000 0.286 187 I C 0.208 176.395 176.117 0.117 0.000 1.002 187 I CA -0.680 60.582 61.300 -0.063 0.000 1.135 187 I CB 1.141 39.198 38.000 0.095 0.000 1.288 187 I HN -0.024 nan 8.210 nan 0.000 0.448 188 R N 6.591 127.122 120.500 0.052 0.000 2.247 188 R HA 0.436 4.775 4.340 -0.001 0.000 0.329 188 R C 0.766 177.164 176.300 0.164 0.000 1.014 188 R CA -0.493 55.677 56.100 0.116 0.000 0.907 188 R CB 1.487 31.798 30.300 0.019 0.000 1.146 188 R HN 0.686 nan 8.270 nan 0.000 0.499 189 I N 0.816 121.532 120.570 0.243 0.000 2.226 189 I HA -0.257 3.913 4.170 -0.001 0.000 0.245 189 I C 1.069 177.328 176.117 0.235 0.000 1.100 189 I CA 1.562 63.047 61.300 0.307 0.000 1.374 189 I CB 0.046 38.128 38.000 0.136 0.000 1.057 189 I HN 0.535 nan 8.210 nan 0.000 0.413 190 Q N -0.412 119.465 119.800 0.129 0.000 2.377 190 Q HA 0.469 4.809 4.340 -0.001 0.000 0.279 190 Q C -0.329 175.690 176.000 0.032 0.000 1.049 190 Q CA 0.111 55.958 55.803 0.074 0.000 0.825 190 Q CB 2.287 31.054 28.738 0.049 0.000 1.401 190 Q HN 0.315 nan 8.270 nan 0.000 0.404 191 G N 2.264 111.072 108.800 0.013 0.000 2.484 191 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.225 191 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.225 191 G C -0.672 174.212 174.900 -0.026 0.000 1.250 191 G CA -0.067 45.026 45.100 -0.012 0.000 0.926 191 G HN 0.823 nan 8.290 nan 0.000 0.581 192 E N 1.521 121.697 120.200 -0.041 0.000 2.498 192 E HA 0.380 4.729 4.350 -0.001 0.000 0.252 192 E C 1.278 177.839 176.600 -0.065 0.000 1.025 192 E CA 0.980 57.348 56.400 -0.052 0.000 0.938 192 E CB -0.560 29.104 29.700 -0.059 0.000 0.947 192 E HN 2.488 nan 8.360 nan 0.000 0.478 193 G N 3.890 112.653 108.800 -0.062 0.000 2.176 193 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.252 193 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.252 193 G C 0.072 174.922 174.900 -0.084 0.000 1.024 193 G CA 0.392 45.448 45.100 -0.074 0.000 0.755 193 G HN 0.723 nan 8.290 nan 0.000 0.507 194 E N 0.873 121.032 120.200 -0.069 0.000 2.529 194 E HA 0.238 4.588 4.350 -0.001 0.000 0.259 194 E C 0.719 177.216 176.600 -0.172 0.000 0.966 194 E CA 0.541 56.899 56.400 -0.070 0.000 0.937 194 E CB 0.245 29.929 29.700 -0.026 0.000 0.923 194 E HN 0.266 nan 8.360 nan 0.000 0.468 195 T N 3.236 117.615 114.554 -0.291 0.000 2.919 195 T HA 0.087 4.436 4.350 -0.001 0.000 0.302 195 T C -0.067 174.154 174.700 -0.798 0.000 1.031 195 T CA -0.721 61.075 62.100 -0.507 0.000 1.127 195 T CB 0.974 69.462 68.868 -0.634 0.000 0.952 195 T HN 0.264 nan 8.240 nan 0.000 0.540 196 V N 4.061 123.614 119.914 -0.600 0.000 2.599 196 V HA 0.173 4.292 4.120 -0.001 0.000 0.300 196 V C -0.258 175.293 176.094 -0.905 0.000 1.034 196 V CA 0.382 62.313 62.300 -0.616 0.000 1.115 196 V CB -0.550 30.979 31.823 -0.491 0.000 0.934 196 V HN 0.619 nan 8.190 nan 0.000 0.485 197 F N 4.424 124.136 119.950 -0.397 0.000 2.522 197 F HA 0.723 5.250 4.527 -0.000 0.000 0.324 197 F C -0.192 175.382 175.800 -0.378 0.000 1.077 197 F CA -0.841 56.973 58.000 -0.309 0.000 0.944 197 F CB 1.522 40.445 39.000 -0.129 0.000 1.175 197 F HN 0.247 nan 8.300 nan 0.000 0.468 198 F N 0.425 120.562 119.950 0.312 0.000 2.541 198 F HA 0.495 5.022 4.527 -0.001 0.000 0.331 198 F C -0.300 175.568 175.800 0.113 0.000 1.057 198 F CA -1.002 57.132 58.000 0.223 0.000 0.975 198 F CB 1.382 40.569 39.000 0.311 0.000 1.246 198 F HN 0.287 nan 8.300 nan 0.000 0.484 199 D N 0.560 121.133 120.400 0.289 0.000 2.646 199 D HA 0.624 5.264 4.640 -0.001 0.000 0.245 199 D C -1.227 175.106 176.300 0.056 0.000 1.099 199 D CA -0.225 53.782 54.000 0.011 0.000 0.849 199 D CB 1.359 42.167 40.800 0.013 0.000 1.448 199 D HN 0.271 nan 8.370 nan 0.000 0.489 200 F N 0.000 119.941 119.950 -0.015 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.968 58.000 -0.054 0.000 1.383 200 F CB 0.000 38.935 39.000 -0.108 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574