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 3pch_1_B 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 1.370 121.942 120.570 0.003 0.000 2.395 2 I HA 0.299 4.469 4.170 -0.000 0.000 0.289 2 I C 0.089 176.208 176.117 0.003 0.000 1.023 2 I CA -0.155 61.147 61.300 0.003 0.000 1.350 2 I CB 0.741 38.743 38.000 0.004 0.000 1.409 2 I HN 0.289 nan 8.210 nan 0.000 0.507 3 E N 5.708 125.910 120.200 0.003 0.000 2.210 3 E HA 0.461 4.811 4.350 -0.000 0.000 0.266 3 E C -0.569 176.033 176.600 0.003 0.000 0.883 3 E CA -0.911 55.491 56.400 0.003 0.000 0.761 3 E CB 2.583 32.285 29.700 0.002 0.000 1.156 3 E HN 0.198 nan 8.360 nan 0.000 0.412 4 L N 1.289 122.514 121.223 0.003 0.000 2.567 4 L HA 0.384 4.724 4.340 -0.000 0.000 0.238 4 L C 0.499 177.371 176.870 0.003 0.000 1.168 4 L CA -0.630 54.212 54.840 0.003 0.000 0.817 4 L CB 0.123 42.184 42.059 0.004 0.000 1.409 4 L HN 0.461 nan 8.230 nan 0.000 0.502 5 L N 2.384 123.608 121.223 0.002 0.000 2.456 5 L HA 0.187 4.527 4.340 -0.000 0.000 0.272 5 L C -1.792 175.079 176.870 0.003 0.000 1.189 5 L CA -1.534 53.307 54.840 0.002 0.000 0.846 5 L CB -0.045 42.015 42.059 0.002 0.000 1.111 5 L HN 0.486 nan 8.230 nan 0.000 0.475 6 P HA 0.112 nan 4.420 nan 0.000 0.278 6 P C -0.697 176.605 177.300 0.004 0.000 1.238 6 P CA -0.504 62.598 63.100 0.003 0.000 0.794 6 P CB 0.840 32.541 31.700 0.001 0.000 0.955 7 E N 0.940 121.143 120.200 0.006 0.000 2.383 7 E HA 0.093 4.443 4.350 -0.000 0.000 0.264 7 E C -0.422 176.183 176.600 0.009 0.000 1.050 7 E CA -0.329 56.077 56.400 0.009 0.000 0.896 7 E CB 0.433 30.141 29.700 0.013 0.000 0.982 7 E HN 0.329 nan 8.360 nan 0.000 0.424 8 T N 5.811 120.372 114.554 0.011 0.000 2.908 8 T HA 0.098 4.448 4.350 -0.000 0.000 0.301 8 T C -2.174 172.536 174.700 0.017 0.000 1.019 8 T CA -0.922 61.185 62.100 0.011 0.000 1.152 8 T CB 0.362 69.236 68.868 0.010 0.000 0.966 8 T HN 0.393 nan 8.240 nan 0.000 0.540 9 P HA 0.204 nan 4.420 nan 0.000 0.271 9 P C -0.083 177.231 177.300 0.024 0.000 1.216 9 P CA -0.396 62.712 63.100 0.013 0.000 0.776 9 P CB 0.578 32.282 31.700 0.005 0.000 0.881 10 S N 1.957 117.675 115.700 0.031 0.000 2.600 10 S HA 0.218 4.687 4.470 -0.000 0.000 0.265 10 S C -0.460 174.163 174.600 0.037 0.000 1.325 10 S CA -0.277 57.957 58.200 0.057 0.000 1.002 10 S CB -0.057 63.182 63.200 0.065 0.000 0.921 10 S HN 0.352 nan 8.310 nan 0.000 0.554 11 Q N 1.231 121.062 119.800 0.052 0.000 2.377 11 Q HA 0.231 4.571 4.340 -0.000 0.000 0.279 11 Q C -0.545 175.487 176.000 0.053 0.000 1.049 11 Q CA -0.592 55.231 55.803 0.033 0.000 0.825 11 Q CB 1.566 30.313 28.738 0.015 0.000 1.401 11 Q HN 0.798 nan 8.270 nan 0.000 0.404 12 T N 0.137 114.711 114.554 0.033 0.000 2.908 12 T HA 0.116 4.465 4.350 -0.000 0.000 0.325 12 T C 1.169 175.890 174.700 0.036 0.000 1.092 12 T CA 0.907 63.031 62.100 0.041 0.000 1.125 12 T CB 0.499 69.369 68.868 0.003 0.000 1.016 12 T HN 0.652 nan 8.240 nan 0.000 0.550 13 A N 3.338 126.192 122.820 0.057 0.000 2.067 13 A HA 0.499 4.819 4.320 -0.000 0.000 0.217 13 A C 1.466 179.010 177.584 -0.066 0.000 1.156 13 A CA 1.017 53.049 52.037 -0.007 0.000 0.683 13 A CB -1.307 17.701 19.000 0.013 0.000 0.808 13 A HN 2.002 nan 8.150 nan 0.000 0.455 14 G N -1.114 107.646 108.800 -0.068 0.000 2.829 14 G HA2 -0.149 3.810 3.960 -0.000 0.000 0.628 14 G HA3 -0.149 3.810 3.960 -0.000 0.000 0.628 14 G C -1.317 173.449 174.900 -0.222 0.000 1.412 14 G CA -0.153 44.862 45.100 -0.141 0.000 0.864 14 G HN 0.215 nan 8.290 nan 0.000 0.544 15 P HA 0.006 nan 4.420 nan 0.000 0.229 15 P C 0.571 177.570 177.300 -0.501 0.000 1.160 15 P CA 1.367 64.163 63.100 -0.507 0.000 0.777 15 P CB 0.013 31.278 31.700 -0.725 0.000 0.814 16 Y N -1.280 118.976 120.300 -0.074 0.000 2.571 16 Y HA 0.150 4.700 4.550 -0.001 0.000 0.275 16 Y C 2.270 178.092 175.900 -0.129 0.000 1.179 16 Y CA -1.094 56.967 58.100 -0.065 0.000 1.242 16 Y CB -1.205 37.230 38.460 -0.041 0.000 1.126 16 Y HN -0.231 nan 8.280 nan 0.000 0.524 17 V N 0.358 120.168 119.914 -0.174 0.000 2.370 17 V HA -0.389 3.731 4.120 -0.000 0.000 0.252 17 V C 1.895 177.810 176.094 -0.299 0.000 1.068 17 V CA 2.476 64.592 62.300 -0.306 0.000 1.061 17 V CB -0.271 31.303 31.823 -0.415 0.000 0.656 17 V HN 0.579 nan 8.190 nan 0.000 0.455 18 H N 0.338 119.418 119.070 0.016 0.000 2.390 18 H HA -0.172 4.384 4.556 -0.000 0.000 0.298 18 H C 2.301 177.624 175.328 -0.008 0.000 1.106 18 H CA 2.260 58.334 56.048 0.042 0.000 1.297 18 H CB -0.377 29.503 29.762 0.197 0.000 1.375 18 H HN 0.647 nan 8.280 nan 0.000 0.509 19 I N -1.041 119.593 120.570 0.108 0.000 2.361 19 I HA -0.100 4.069 4.170 -0.000 0.000 0.251 19 I C 2.295 178.398 176.117 -0.023 0.000 1.133 19 I CA 1.981 63.304 61.300 0.038 0.000 1.413 19 I CB -0.532 37.485 38.000 0.028 0.000 1.073 19 I HN 0.235 nan 8.210 nan 0.000 0.424 20 G N 1.545 110.305 108.800 -0.067 0.000 2.459 20 G HA2 0.164 4.123 3.960 -0.000 0.000 0.213 20 G HA3 0.164 4.123 3.960 -0.000 0.000 0.213 20 G C 1.519 176.340 174.900 -0.131 0.000 1.155 20 G CA 0.285 45.323 45.100 -0.104 0.000 0.811 20 G HN 0.443 nan 8.290 nan 0.000 0.534 21 L N -0.498 120.605 121.223 -0.199 0.000 2.966 21 L HA 0.532 4.872 4.340 -0.000 0.000 0.262 21 L C 0.801 177.683 176.870 0.020 0.000 1.165 21 L CA 0.154 54.880 54.840 -0.191 0.000 0.978 21 L CB 0.937 42.589 42.059 -0.678 0.000 1.337 21 L HN 0.187 nan 8.230 nan 0.000 0.563 22 A N -0.169 122.657 122.820 0.011 0.000 3.464 22 A HA 0.384 4.704 4.320 -0.000 0.000 0.243 22 A C 0.582 178.072 177.584 -0.157 0.000 1.100 22 A CA -0.328 51.666 52.037 -0.072 0.000 0.957 22 A CB 0.030 19.206 19.000 0.294 0.000 1.340 22 A HN 0.068 nan 8.150 nan 0.000 0.645 23 L N 0.366 121.490 121.223 -0.165 0.000 1.991 23 L HA -0.273 4.067 4.340 -0.000 0.000 0.221 23 L C 2.410 179.190 176.870 -0.150 0.000 1.079 23 L CA 2.701 57.466 54.840 -0.124 0.000 0.778 23 L CB -0.607 41.389 42.059 -0.104 0.000 0.893 23 L HN 0.778 nan 8.230 nan 0.000 0.437 24 E N -1.044 118.997 120.200 -0.265 0.000 2.049 24 E HA -0.309 4.041 4.350 -0.000 0.000 0.198 24 E C 2.219 178.706 176.600 -0.189 0.000 1.007 24 E CA 1.375 57.630 56.400 -0.243 0.000 0.809 24 E CB -0.196 29.282 29.700 -0.369 0.000 0.749 24 E HN 0.515 nan 8.360 nan 0.000 0.450 25 A N 0.877 123.541 122.820 -0.260 0.000 1.940 25 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 25 A C 2.312 179.868 177.584 -0.047 0.000 1.176 25 A CA 1.853 53.731 52.037 -0.264 0.000 0.631 25 A CB -0.685 18.032 19.000 -0.471 0.000 0.814 25 A HN 0.380 nan 8.150 nan 0.000 0.446 26 A N -1.741 121.118 122.820 0.065 0.000 2.121 26 A HA 0.343 4.663 4.320 -0.000 0.000 0.218 26 A C 1.883 179.537 177.584 0.117 0.000 1.154 26 A CA 1.450 53.600 52.037 0.187 0.000 0.679 26 A CB -1.041 18.040 19.000 0.136 0.000 0.795 26 A HN 2.041 nan 8.150 nan 0.000 0.458 27 G N -0.952 107.877 108.800 0.050 0.000 2.171 27 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.238 27 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.238 27 G C -0.389 174.512 174.900 0.001 0.000 1.039 27 G CA 0.153 45.268 45.100 0.026 0.000 0.759 27 G HN 0.501 nan 8.290 nan 0.000 0.501 28 N N 0.326 119.017 118.700 -0.015 0.000 2.404 28 N HA 0.672 5.411 4.740 -0.000 0.000 0.297 28 N C -2.558 172.929 175.510 -0.039 0.000 1.163 28 N CA -1.742 51.293 53.050 -0.024 0.000 0.864 28 N CB 1.440 39.914 38.487 -0.022 0.000 1.247 28 N HN 0.012 nan 8.380 nan 0.000 0.510 29 P HA 0.082 nan 4.420 nan 0.000 0.268 29 P C -0.087 177.188 177.300 -0.042 0.000 1.205 29 P CA -0.097 62.983 63.100 -0.033 0.000 0.771 29 P CB 0.127 31.812 31.700 -0.024 0.000 0.858 30 T N 0.660 115.186 114.554 -0.047 0.000 2.912 30 T HA 0.565 4.914 4.350 -0.000 0.000 0.280 30 T C 0.373 175.058 174.700 -0.026 0.000 0.989 30 T CA -0.866 61.203 62.100 -0.050 0.000 0.995 30 T CB 1.205 70.032 68.868 -0.069 0.000 1.077 30 T HN 0.214 nan 8.240 nan 0.000 0.531 31 R N 0.071 120.561 120.500 -0.016 0.000 2.541 31 R HA 0.332 4.671 4.340 -0.000 0.000 0.254 31 R C 1.359 177.666 176.300 0.012 0.000 1.130 31 R CA -0.806 55.294 56.100 -0.001 0.000 1.152 31 R CB 0.298 30.601 30.300 0.004 0.000 1.222 31 R HN 0.732 nan 8.270 nan 0.000 0.579 32 D N 0.865 121.276 120.400 0.018 0.000 2.126 32 D HA -0.181 4.459 4.640 -0.000 0.000 0.190 32 D C -0.168 176.159 176.300 0.045 0.000 1.001 32 D CA 1.747 55.764 54.000 0.028 0.000 0.841 32 D CB 0.384 41.201 40.800 0.027 0.000 0.949 32 D HN 0.343 nan 8.370 nan 0.000 0.446 33 Q N 0.465 120.299 119.800 0.057 0.000 2.330 33 Q HA 0.277 4.617 4.340 -0.000 0.000 0.269 33 Q C -0.990 175.072 176.000 0.103 0.000 1.022 33 Q CA -0.479 55.379 55.803 0.092 0.000 0.796 33 Q CB 2.258 31.059 28.738 0.105 0.000 1.271 33 Q HN 0.031 nan 8.270 nan 0.000 0.450 34 E N 2.579 122.861 120.200 0.137 0.000 2.266 34 E HA 0.401 4.751 4.350 -0.000 0.000 0.268 34 E C -0.731 176.029 176.600 0.265 0.000 0.879 34 E CA -0.759 55.733 56.400 0.153 0.000 0.762 34 E CB 2.330 32.085 29.700 0.092 0.000 1.199 34 E HN 0.549 nan 8.360 nan 0.000 0.422 35 I N 2.561 123.290 120.570 0.266 0.000 2.322 35 I HA 0.215 4.384 4.170 -0.000 0.000 0.292 35 I C 0.331 176.750 176.117 0.504 0.000 1.060 35 I CA -0.114 61.375 61.300 0.316 0.000 1.309 35 I CB 0.574 38.655 38.000 0.135 0.000 1.415 35 I HN 0.270 nan 8.210 nan 0.000 0.492 36 W N 5.831 127.226 121.300 0.158 0.000 3.810 36 W HA 0.195 4.855 4.660 -0.001 0.000 0.395 36 W C 0.505 177.077 176.519 0.088 0.000 1.216 36 W CA -0.546 56.868 57.345 0.114 0.000 0.895 36 W CB 1.246 30.774 29.460 0.113 0.000 2.031 36 W HN 0.526 nan 8.180 nan 0.000 0.639 37 N N 1.661 119.911 118.700 -0.751 0.000 2.314 37 N HA 0.020 4.760 4.740 -0.000 0.000 0.200 37 N C -0.297 175.172 175.510 -0.067 0.000 1.135 37 N CA 0.131 52.863 53.050 -0.530 0.000 0.835 37 N CB -0.126 37.912 38.487 -0.748 0.000 0.989 37 N HN 0.152 nan 8.380 nan 0.000 0.478 38 R N 0.388 120.919 120.500 0.051 0.000 2.575 38 R HA 0.328 4.668 4.340 -0.000 0.000 0.281 38 R C 0.427 176.762 176.300 0.057 0.000 1.272 38 R CA -0.395 55.782 56.100 0.128 0.000 1.417 38 R CB 0.128 30.505 30.300 0.128 0.000 1.121 38 R HN -0.002 nan 8.270 nan 0.000 0.583 39 L N 1.137 122.362 121.223 0.004 0.000 2.093 39 L HA 0.139 4.478 4.340 -0.000 0.000 0.208 39 L C 0.864 177.657 176.870 -0.129 0.000 1.085 39 L CA 1.461 56.210 54.840 -0.152 0.000 0.755 39 L CB -0.210 41.705 42.059 -0.240 0.000 0.904 39 L HN 0.482 nan 8.230 nan 0.000 0.435 40 A N -0.889 121.979 122.820 0.079 0.000 2.337 40 A HA 0.545 4.865 4.320 -0.000 0.000 0.329 40 A C -0.192 177.504 177.584 0.187 0.000 1.146 40 A CA -0.665 51.486 52.037 0.190 0.000 0.800 40 A CB 0.726 19.837 19.000 0.187 0.000 1.220 40 A HN 0.041 nan 8.150 nan 0.000 0.472 41 K N 2.094 122.607 120.400 0.187 0.000 2.118 41 K HA 0.317 4.637 4.320 -0.000 0.000 0.264 41 K C -1.837 174.898 176.600 0.226 0.000 1.000 41 K CA -1.762 54.615 56.287 0.151 0.000 0.929 41 K CB 0.954 33.512 32.500 0.096 0.000 1.021 41 K HN 0.303 nan 8.250 nan 0.000 0.463 42 P HA -0.232 nan 4.420 nan 0.000 0.217 42 P C 0.257 177.532 177.300 -0.042 0.000 1.151 42 P CA 1.435 64.525 63.100 -0.016 0.000 0.849 42 P CB 0.072 31.744 31.700 -0.047 0.000 0.787 43 D N -1.367 119.059 120.400 0.042 0.000 2.323 43 D HA 0.084 4.724 4.640 -0.000 0.000 0.239 43 D C 0.281 176.642 176.300 0.101 0.000 1.129 43 D CA -0.113 53.911 54.000 0.041 0.000 0.865 43 D CB -0.220 40.596 40.800 0.026 0.000 0.913 43 D HN 0.049 nan 8.370 nan 0.000 0.517 44 A N 2.342 125.294 122.820 0.220 0.000 2.328 44 A HA 0.437 4.757 4.320 -0.000 0.000 0.284 44 A C -2.141 175.569 177.584 0.209 0.000 1.160 44 A CA -1.302 50.854 52.037 0.198 0.000 0.818 44 A CB 0.466 19.581 19.000 0.193 0.000 1.087 44 A HN 0.052 nan 8.150 nan 0.000 0.504 45 P HA 0.413 nan 4.420 nan 0.000 0.269 45 P C 0.481 177.726 177.300 -0.092 0.000 1.215 45 P CA 1.191 64.283 63.100 -0.014 0.000 0.780 45 P CB 0.774 32.432 31.700 -0.069 0.000 0.898 46 G N 0.947 109.705 108.800 -0.070 0.000 2.525 46 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.685 46 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.685 46 G C -1.151 173.731 174.900 -0.030 0.000 1.290 46 G CA -0.685 44.338 45.100 -0.128 0.000 0.915 46 G HN 0.702 nan 8.290 nan 0.000 0.548 47 E N 0.497 120.652 120.200 -0.074 0.000 2.052 47 E HA 0.277 4.627 4.350 -0.000 0.000 0.283 47 E C 0.280 176.878 176.600 -0.003 0.000 1.071 47 E CA -0.557 55.843 56.400 -0.000 0.000 0.851 47 E CB -0.062 29.615 29.700 -0.039 0.000 1.066 47 E HN 0.488 nan 8.360 nan 0.000 0.396 48 H N 5.346 124.418 119.070 0.003 0.000 3.004 48 H HA 0.126 4.681 4.556 -0.000 0.000 0.316 48 H C 0.416 175.785 175.328 0.068 0.000 1.014 48 H CA 0.494 56.569 56.048 0.045 0.000 1.454 48 H CB 0.333 30.127 29.762 0.052 0.000 1.472 48 H HN 0.504 nan 8.280 nan 0.000 0.571 49 I N 0.863 121.525 120.570 0.153 0.000 3.074 49 I HA 0.452 4.622 4.170 -0.000 0.000 0.310 49 I C -1.492 174.725 176.117 0.167 0.000 1.153 49 I CA -1.366 60.039 61.300 0.175 0.000 0.993 49 I CB 2.490 40.642 38.000 0.252 0.000 1.237 49 I HN 0.288 nan 8.210 nan 0.000 0.443 50 L N 4.351 125.660 121.223 0.143 0.000 2.341 50 L HA 0.679 5.019 4.340 -0.000 0.000 0.278 50 L C -1.565 175.365 176.870 0.100 0.000 1.005 50 L CA -0.273 54.600 54.840 0.055 0.000 0.818 50 L CB 1.587 43.663 42.059 0.028 0.000 1.259 50 L HN 0.620 nan 8.230 nan 0.000 0.418 51 L N 6.437 127.703 121.223 0.072 0.000 2.346 51 L HA 0.690 5.029 4.340 -0.000 0.000 0.274 51 L C -0.973 175.852 176.870 -0.075 0.000 1.007 51 L CA -0.906 54.021 54.840 0.146 0.000 0.818 51 L CB 1.854 44.102 42.059 0.316 0.000 1.284 51 L HN 0.553 nan 8.230 nan 0.000 0.424 52 L N 0.572 121.594 121.223 -0.335 0.000 2.518 52 L HA 1.042 5.382 4.340 -0.000 0.000 0.257 52 L C -0.806 175.445 176.870 -1.032 0.000 0.980 52 L CA -0.252 54.111 54.840 -0.795 0.000 0.837 52 L CB 1.361 43.178 42.059 -0.404 0.000 1.410 52 L HN 0.660 nan 8.230 nan 0.000 0.410 53 G N 1.143 109.026 108.800 -1.528 0.000 2.506 53 G HA2 0.549 4.509 3.960 -0.000 0.000 0.292 53 G HA3 0.549 4.509 3.960 -0.000 0.000 0.292 53 G C -2.074 172.383 174.900 -0.739 0.000 1.425 53 G CA -0.550 44.005 45.100 -0.907 0.000 0.788 53 G HN 0.755 nan 8.290 nan 0.000 0.490 54 Q N -1.130 118.513 119.800 -0.262 0.000 2.413 54 Q HA 0.677 5.017 4.340 -0.000 0.000 0.276 54 Q C -1.062 174.878 176.000 -0.099 0.000 1.099 54 Q CA -0.966 54.719 55.803 -0.196 0.000 0.814 54 Q CB 3.269 31.831 28.738 -0.295 0.000 1.379 54 Q HN 0.390 nan 8.270 nan 0.000 0.436 55 V N 1.953 121.764 119.914 -0.172 0.000 2.448 55 V HA 0.436 4.556 4.120 -0.000 0.000 0.295 55 V C -1.328 174.587 176.094 -0.298 0.000 1.025 55 V CA -0.766 61.496 62.300 -0.064 0.000 0.859 55 V CB 0.626 32.507 31.823 0.096 0.000 0.988 55 V HN 0.620 nan 8.190 nan 0.000 0.431 56 Y N 2.390 122.735 120.300 0.074 0.000 2.393 56 Y HA 0.554 5.103 4.550 -0.001 0.000 0.341 56 Y C 0.354 176.285 175.900 0.051 0.000 0.988 56 Y CA -1.138 56.995 58.100 0.055 0.000 1.078 56 Y CB 1.497 39.967 38.460 0.016 0.000 1.203 56 Y HN 0.832 nan 8.280 nan 0.000 0.453 57 D N 0.088 120.607 120.400 0.198 0.000 2.451 57 D HA 0.207 4.847 4.640 -0.000 0.000 0.259 57 D C 1.429 177.780 176.300 0.084 0.000 1.201 57 D CA -0.467 53.605 54.000 0.121 0.000 1.028 57 D CB 0.616 41.480 40.800 0.106 0.000 1.095 57 D HN 0.656 nan 8.370 nan 0.000 0.539 58 G N -0.668 108.159 108.800 0.045 0.000 2.479 58 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.220 58 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.220 58 G C 0.995 175.872 174.900 -0.038 0.000 1.115 58 G CA 0.287 45.393 45.100 0.011 0.000 0.757 58 G HN 0.494 nan 8.290 nan 0.000 0.560 59 N N 0.397 119.049 118.700 -0.079 0.000 2.336 59 N HA 0.102 4.842 4.740 -0.000 0.000 0.189 59 N C 1.652 176.905 175.510 -0.428 0.000 1.113 59 N CA 0.860 53.771 53.050 -0.233 0.000 0.858 59 N CB 0.370 38.735 38.487 -0.204 0.000 0.970 59 N HN 0.391 nan 8.380 nan 0.000 0.471 60 G N 0.592 109.260 108.800 -0.221 0.000 2.136 60 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.242 60 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.242 60 G C -0.443 174.480 174.900 0.038 0.000 0.989 60 G CA -0.095 44.929 45.100 -0.128 0.000 0.682 60 G HN 0.542 nan 8.290 nan 0.000 0.522 61 H N -0.647 118.554 119.070 0.217 0.000 2.467 61 H HA 0.588 5.144 4.556 -0.001 0.000 0.331 61 H C 1.035 176.451 175.328 0.147 0.000 1.120 61 H CA -1.051 55.105 56.048 0.180 0.000 1.270 61 H CB 1.125 30.944 29.762 0.096 0.000 1.466 61 H HN 0.189 nan 8.280 nan 0.000 0.504 62 L N 2.674 124.000 121.223 0.173 0.000 2.485 62 L HA 0.006 4.346 4.340 -0.000 0.000 0.275 62 L C -0.192 176.692 176.870 0.023 0.000 1.207 62 L CA -0.245 54.545 54.840 -0.084 0.000 0.855 62 L CB 0.391 42.406 42.059 -0.074 0.000 1.114 62 L HN 0.407 nan 8.230 nan 0.000 0.485 63 V N 4.981 124.891 119.914 -0.007 0.000 2.288 63 V HA 0.189 4.309 4.120 -0.000 0.000 0.266 63 V C 1.074 177.234 176.094 0.111 0.000 1.048 63 V CA -0.277 62.065 62.300 0.068 0.000 0.842 63 V CB 0.606 32.471 31.823 0.071 0.000 1.064 63 V HN 0.699 nan 8.190 nan 0.000 0.472 64 R N 1.939 122.529 120.500 0.150 0.000 2.313 64 R HA 0.030 4.369 4.340 -0.000 0.000 0.199 64 R C 0.423 176.974 176.300 0.419 0.000 0.958 64 R CA 0.609 56.857 56.100 0.247 0.000 1.047 64 R CB 0.157 30.606 30.300 0.249 0.000 0.955 64 R HN 0.832 nan 8.270 nan 0.000 0.481 65 D N -0.747 119.862 120.400 0.349 0.000 2.501 65 D HA -0.018 4.621 4.640 -0.000 0.000 0.224 65 D C -0.053 176.467 176.300 0.366 0.000 1.202 65 D CA -0.373 53.908 54.000 0.468 0.000 0.829 65 D CB 0.077 41.035 40.800 0.263 0.000 1.023 65 D HN -0.072 nan 8.370 nan 0.000 0.499 66 S N -0.044 115.845 115.700 0.315 0.000 2.585 66 S HA 0.454 4.924 4.470 -0.000 0.000 0.273 66 S C -0.327 174.506 174.600 0.388 0.000 1.339 66 S CA -0.826 57.541 58.200 0.277 0.000 1.028 66 S CB 0.754 64.067 63.200 0.188 0.000 0.906 66 S HN 0.238 nan 8.310 nan 0.000 0.528 67 F N 1.944 122.007 119.950 0.188 0.000 2.518 67 F HA 0.697 5.224 4.527 -0.001 0.000 0.323 67 F C -1.762 174.139 175.800 0.169 0.000 1.129 67 F CA -1.250 56.863 58.000 0.189 0.000 0.920 67 F CB 1.014 40.099 39.000 0.141 0.000 1.160 67 F HN 0.506 nan 8.300 nan 0.000 0.440 68 L N 5.263 126.060 121.223 -0.710 0.000 2.362 68 L HA 0.547 4.887 4.340 -0.000 0.000 0.271 68 L C -0.888 175.466 176.870 -0.861 0.000 1.002 68 L CA -0.504 53.950 54.840 -0.645 0.000 0.818 68 L CB 2.177 43.826 42.059 -0.683 0.000 1.298 68 L HN 0.538 nan 8.230 nan 0.000 0.420 69 E N 1.962 121.870 120.200 -0.487 0.000 2.210 69 E HA 0.662 5.012 4.350 -0.000 0.000 0.266 69 E C -1.206 175.233 176.600 -0.269 0.000 0.883 69 E CA -0.822 55.327 56.400 -0.418 0.000 0.761 69 E CB 2.926 32.568 29.700 -0.097 0.000 1.156 69 E HN 0.411 nan 8.360 nan 0.000 0.412 70 V N -0.126 119.553 119.914 -0.391 0.000 2.769 70 V HA 0.658 4.777 4.120 -0.000 0.000 0.312 70 V C -0.951 175.209 176.094 0.109 0.000 1.061 70 V CA -0.847 61.367 62.300 -0.143 0.000 0.931 70 V CB 2.174 33.870 31.823 -0.213 0.000 1.010 70 V HN 0.814 nan 8.190 nan 0.000 0.433 71 W N 5.298 126.622 121.300 0.039 0.000 2.968 71 W HA 0.664 5.324 4.660 0.000 0.000 0.337 71 W C -1.486 175.166 176.519 0.221 0.000 1.060 71 W CA -0.464 56.998 57.345 0.195 0.000 1.240 71 W CB 2.111 31.713 29.460 0.236 0.000 1.370 71 W HN 1.033 nan 8.180 nan 0.000 0.459 72 Q N 3.846 123.642 119.800 -0.007 0.000 2.482 72 Q HA 0.750 5.090 4.340 -0.000 0.000 0.286 72 Q C -1.490 174.197 176.000 -0.523 0.000 1.007 72 Q CA -0.916 54.785 55.803 -0.171 0.000 0.801 72 Q CB 2.008 30.695 28.738 -0.085 0.000 1.455 72 Q HN 0.388 nan 8.270 nan 0.000 0.398 73 A N 1.416 123.649 122.820 -0.979 0.000 2.313 73 A HA 0.460 4.779 4.320 -0.000 0.000 0.261 73 A C -0.306 176.946 177.584 -0.553 0.000 1.090 73 A CA 0.061 51.430 52.037 -1.114 0.000 0.807 73 A CB 0.069 18.360 19.000 -1.183 0.000 1.055 73 A HN 0.886 nan 8.150 nan 0.000 0.492 74 D N 0.036 120.087 120.400 -0.583 0.000 2.414 74 D HA 0.381 5.021 4.640 -0.000 0.000 0.259 74 D C 1.142 177.052 176.300 -0.651 0.000 1.269 74 D CA 0.186 53.596 54.000 -0.983 0.000 1.028 74 D CB 0.204 40.448 40.800 -0.926 0.000 1.093 74 D HN 0.464 nan 8.370 nan 0.000 0.545 75 A N -0.244 122.196 122.820 -0.633 0.000 2.024 75 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 75 A C 1.541 178.939 177.584 -0.309 0.000 1.164 75 A CA 1.166 52.959 52.037 -0.407 0.000 0.643 75 A CB -0.753 18.045 19.000 -0.337 0.000 0.806 75 A HN 0.563 nan 8.150 nan 0.000 0.451 76 N N -0.373 118.148 118.700 -0.299 0.000 2.370 76 N HA 0.143 4.882 4.740 -0.000 0.000 0.198 76 N C 0.975 176.354 175.510 -0.217 0.000 1.156 76 N CA 0.889 53.810 53.050 -0.216 0.000 0.839 76 N CB 0.139 38.523 38.487 -0.172 0.000 0.989 76 N HN 0.618 nan 8.380 nan 0.000 0.468 77 G N 1.119 109.746 108.800 -0.288 0.000 2.221 77 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.265 77 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.265 77 G C -0.353 174.360 174.900 -0.313 0.000 1.041 77 G CA 0.061 44.979 45.100 -0.304 0.000 0.807 77 G HN 0.420 nan 8.290 nan 0.000 0.502 78 E N -1.088 118.908 120.200 -0.340 0.000 2.222 78 E HA 0.520 4.869 4.350 -0.000 0.000 0.267 78 E C -0.849 175.556 176.600 -0.325 0.000 0.884 78 E CA -0.998 55.254 56.400 -0.248 0.000 0.764 78 E CB 1.221 30.849 29.700 -0.121 0.000 1.169 78 E HN 0.233 nan 8.360 nan 0.000 0.413 79 Y N 2.084 122.303 120.300 -0.135 0.000 2.452 79 Y HA 0.074 4.624 4.550 -0.000 0.000 0.348 79 Y C 0.204 176.071 175.900 -0.056 0.000 0.985 79 Y CA -0.432 57.535 58.100 -0.222 0.000 1.214 79 Y CB 0.768 39.086 38.460 -0.236 0.000 1.136 79 Y HN 0.219 nan 8.280 nan 0.000 0.523 80 Q N 3.920 123.782 119.800 0.104 0.000 2.566 80 Q HA 0.041 4.381 4.340 -0.000 0.000 0.221 80 Q C 0.528 176.698 176.000 0.284 0.000 1.195 80 Q CA -0.161 55.748 55.803 0.177 0.000 0.967 80 Q CB 0.480 29.339 28.738 0.203 0.000 1.337 80 Q HN 0.795 nan 8.270 nan 0.000 0.553 81 D N 0.223 120.840 120.400 0.363 0.000 2.317 81 D HA -0.065 4.574 4.640 -0.000 0.000 0.211 81 D C 0.169 176.644 176.300 0.292 0.000 0.966 81 D CA 0.124 54.404 54.000 0.468 0.000 0.876 81 D CB 0.268 41.322 40.800 0.423 0.000 0.927 81 D HN 0.249 nan 8.370 nan 0.000 0.519 82 A N 0.662 123.606 122.820 0.208 0.000 2.671 82 A HA 0.218 4.537 4.320 -0.000 0.000 0.306 82 A C -0.815 176.858 177.584 0.150 0.000 1.473 82 A CA -0.580 51.548 52.037 0.152 0.000 1.155 82 A CB -1.086 17.974 19.000 0.100 0.000 1.123 82 A HN 0.272 nan 8.150 nan 0.000 0.545 83 Y N 3.480 123.835 120.300 0.092 0.000 2.544 83 Y HA 0.275 4.825 4.550 -0.000 0.000 0.330 83 Y C 0.247 176.189 175.900 0.070 0.000 1.136 83 Y CA 0.921 59.075 58.100 0.091 0.000 1.417 83 Y CB 0.294 38.801 38.460 0.078 0.000 1.229 83 Y HN 0.712 nan 8.280 nan 0.000 0.532 84 N N 5.741 124.174 118.700 -0.445 0.000 2.554 84 N HA 0.096 4.835 4.740 -0.000 0.000 0.271 84 N C -0.238 175.083 175.510 -0.314 0.000 1.081 84 N CA -0.483 52.435 53.050 -0.220 0.000 0.994 84 N CB 1.084 39.530 38.487 -0.069 0.000 1.641 84 N HN 0.811 nan 8.380 nan 0.000 0.511 85 L N 1.900 123.028 121.223 -0.158 0.000 2.265 85 L HA -0.056 4.283 4.340 -0.000 0.000 0.215 85 L C 1.607 178.447 176.870 -0.050 0.000 1.117 85 L CA 1.153 55.947 54.840 -0.077 0.000 0.782 85 L CB 0.035 42.118 42.059 0.041 0.000 0.914 85 L HN 0.626 nan 8.230 nan 0.000 0.441 86 E N -0.381 119.794 120.200 -0.041 0.000 2.216 86 E HA -0.058 4.292 4.350 -0.000 0.000 0.192 86 E C 0.351 176.938 176.600 -0.022 0.000 0.988 86 E CA -0.137 56.253 56.400 -0.017 0.000 0.834 86 E CB 0.169 29.867 29.700 -0.004 0.000 0.772 86 E HN 0.439 nan 8.360 nan 0.000 0.479 87 N N 0.313 118.980 118.700 -0.053 0.000 2.395 87 N HA -0.043 4.697 4.740 -0.000 0.000 0.246 87 N C 0.408 175.917 175.510 -0.002 0.000 1.246 87 N CA 0.360 53.390 53.050 -0.033 0.000 0.879 87 N CB 0.835 39.279 38.487 -0.072 0.000 1.098 87 N HN 0.049 nan 8.380 nan 0.000 0.444 88 A N 1.033 123.882 122.820 0.049 0.000 2.067 88 A HA 0.066 4.385 4.320 -0.000 0.000 0.217 88 A C 0.232 177.916 177.584 0.166 0.000 1.156 88 A CA 0.814 52.906 52.037 0.090 0.000 0.683 88 A CB -0.173 18.881 19.000 0.089 0.000 0.808 88 A HN 0.578 nan 8.150 nan 0.000 0.455 89 F N -0.274 119.655 119.950 -0.035 0.000 2.588 89 F HA 0.496 5.023 4.527 -0.000 0.000 0.314 89 F C -1.629 174.139 175.800 -0.054 0.000 1.134 89 F CA -1.170 56.802 58.000 -0.048 0.000 0.961 89 F CB 1.404 40.362 39.000 -0.070 0.000 1.239 89 F HN -0.070 nan 8.300 nan 0.000 0.448 90 N N 3.412 121.586 118.700 -0.878 0.000 2.314 90 N HA 0.204 4.944 4.740 -0.000 0.000 0.294 90 N C -0.077 174.843 175.510 -0.984 0.000 1.029 90 N CA -0.348 52.334 53.050 -0.612 0.000 0.845 90 N CB 2.230 40.488 38.487 -0.381 0.000 1.321 90 N HN 0.609 nan 8.380 nan 0.000 0.481 91 S N 0.884 116.353 115.700 -0.385 0.000 2.453 91 S HA 0.039 4.509 4.470 -0.000 0.000 0.231 91 S C 0.280 174.988 174.600 0.180 0.000 1.005 91 S CA 0.694 58.783 58.200 -0.184 0.000 0.949 91 S CB -0.041 63.003 63.200 -0.260 0.000 0.774 91 S HN 0.501 nan 8.310 nan 0.000 0.510 92 F N 0.685 120.806 119.950 0.285 0.000 2.450 92 F HA 0.662 5.189 4.527 -0.001 0.000 0.332 92 F C 0.327 176.251 175.800 0.206 0.000 1.093 92 F CA -0.416 57.809 58.000 0.374 0.000 1.003 92 F CB 1.364 40.608 39.000 0.406 0.000 1.151 92 F HN 0.005 nan 8.300 nan 0.000 0.474 93 G N 4.460 112.909 108.800 -0.585 0.000 2.684 93 G HA2 0.644 4.603 3.960 -0.000 0.000 0.290 93 G HA3 0.644 4.603 3.960 -0.000 0.000 0.290 93 G C -1.919 172.493 174.900 -0.814 0.000 1.425 93 G CA -1.083 43.715 45.100 -0.504 0.000 0.822 93 G HN 0.659 nan 8.290 nan 0.000 0.482 94 R N -0.566 119.609 120.500 -0.542 0.000 2.673 94 R HA 0.798 5.138 4.340 -0.000 0.000 0.281 94 R C -1.178 174.543 176.300 -0.965 0.000 0.991 94 R CA -0.713 55.051 56.100 -0.559 0.000 0.896 94 R CB 2.583 32.878 30.300 -0.008 0.000 1.201 94 R HN 0.596 nan 8.270 nan 0.000 0.457 95 T N -0.049 113.974 114.554 -0.885 0.000 2.792 95 T HA 0.811 5.161 4.350 -0.000 0.000 0.303 95 T C -1.839 172.700 174.700 -0.268 0.000 1.310 95 T CA -0.402 61.180 62.100 -0.864 0.000 1.007 95 T CB 1.900 70.432 68.868 -0.559 0.000 1.335 95 T HN 0.718 nan 8.240 nan 0.000 0.504 96 A N 1.110 123.985 122.820 0.092 0.000 2.606 96 A HA 0.773 5.093 4.320 -0.000 0.000 0.293 96 A C -0.208 177.537 177.584 0.267 0.000 1.082 96 A CA -0.518 51.712 52.037 0.322 0.000 0.685 96 A CB 1.157 20.519 19.000 0.602 0.000 1.284 96 A HN 1.073 nan 8.150 nan 0.000 0.408 97 T N -0.032 114.678 114.554 0.259 0.000 2.856 97 T HA 0.542 4.892 4.350 -0.000 0.000 0.292 97 T C 0.516 175.209 174.700 -0.011 0.000 0.980 97 T CA 0.299 62.516 62.100 0.196 0.000 1.091 97 T CB 0.555 69.566 68.868 0.238 0.000 0.936 97 T HN 1.428 nan 8.240 nan 0.000 0.503 98 T N 1.119 115.658 114.554 -0.026 0.000 2.916 98 T HA 0.216 4.566 4.350 -0.000 0.000 0.303 98 T C 0.705 175.401 174.700 -0.006 0.000 1.025 98 T CA -0.717 61.302 62.100 -0.135 0.000 1.142 98 T CB 0.001 68.846 68.868 -0.039 0.000 0.947 98 T HN 0.412 nan 8.240 nan 0.000 0.544 99 F N 1.472 121.455 119.950 0.054 0.000 2.333 99 F HA 0.002 4.529 4.527 -0.000 0.000 0.300 99 F C 2.033 177.859 175.800 0.043 0.000 1.083 99 F CA 0.439 58.473 58.000 0.056 0.000 1.395 99 F CB -0.747 38.287 39.000 0.056 0.000 1.056 99 F HN 0.701 nan 8.300 nan 0.000 0.529 100 D N 0.435 120.942 120.400 0.177 0.000 2.162 100 D HA -0.001 4.639 4.640 -0.000 0.000 0.252 100 D C 2.249 178.595 176.300 0.076 0.000 1.095 100 D CA 0.846 54.911 54.000 0.109 0.000 0.928 100 D CB -1.035 39.811 40.800 0.077 0.000 0.989 100 D HN 0.111 nan 8.370 nan 0.000 0.401 101 A N 0.131 122.980 122.820 0.048 0.000 1.978 101 A HA 0.175 4.495 4.320 -0.000 0.000 0.220 101 A C 1.986 179.579 177.584 0.016 0.000 1.170 101 A CA 2.528 54.581 52.037 0.026 0.000 0.636 101 A CB -1.251 17.754 19.000 0.009 0.000 0.810 101 A HN 0.970 nan 8.150 nan 0.000 0.448 102 G N -0.928 107.891 108.800 0.032 0.000 2.198 102 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.257 102 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.257 102 G C -0.152 174.746 174.900 -0.004 0.000 1.042 102 G CA 0.541 45.662 45.100 0.035 0.000 0.791 102 G HN 0.821 nan 8.290 nan 0.000 0.502 103 E N 0.141 120.331 120.200 -0.017 0.000 2.187 103 E HA 0.582 4.932 4.350 -0.000 0.000 0.268 103 E C 0.684 177.269 176.600 -0.024 0.000 0.896 103 E CA -1.420 54.918 56.400 -0.103 0.000 0.766 103 E CB 1.056 30.670 29.700 -0.142 0.000 1.142 103 E HN 0.421 nan 8.360 nan 0.000 0.408 104 W N 2.864 124.156 121.300 -0.013 0.000 2.509 104 W HA 0.647 5.307 4.660 -0.000 0.000 0.351 104 W C -0.833 175.657 176.519 -0.048 0.000 1.107 104 W CA -0.863 56.465 57.345 -0.029 0.000 1.264 104 W CB 0.804 30.240 29.460 -0.041 0.000 1.312 104 W HN 0.529 nan 8.180 nan 0.000 0.608 105 T N -0.170 114.563 114.554 0.299 0.000 2.883 105 T HA 0.725 5.074 4.350 -0.000 0.000 0.301 105 T C -1.759 172.998 174.700 0.095 0.000 1.158 105 T CA -0.817 61.349 62.100 0.110 0.000 1.007 105 T CB 2.328 71.160 68.868 -0.061 0.000 1.186 105 T HN 0.543 nan 8.240 nan 0.000 0.499 106 L N 1.456 122.652 121.223 -0.045 0.000 2.472 106 L HA 0.540 4.880 4.340 -0.000 0.000 0.260 106 L C -1.325 175.365 176.870 -0.301 0.000 0.963 106 L CA -0.526 54.243 54.840 -0.120 0.000 0.829 106 L CB 2.175 44.273 42.059 0.064 0.000 1.348 106 L HN 0.861 nan 8.230 nan 0.000 0.408 107 H N 2.878 121.979 119.070 0.052 0.000 2.595 107 H HA 0.585 5.140 4.556 -0.000 0.000 0.313 107 H C -0.647 174.722 175.328 0.068 0.000 1.023 107 H CA -0.308 55.789 56.048 0.081 0.000 1.218 107 H CB 1.921 31.736 29.762 0.089 0.000 1.403 107 H HN 0.611 nan 8.280 nan 0.000 0.477 108 T N 1.556 116.200 114.554 0.150 0.000 2.626 108 T HA 0.457 4.807 4.350 -0.000 0.000 0.299 108 T C -1.065 173.644 174.700 0.016 0.000 1.181 108 T CA -0.461 61.712 62.100 0.122 0.000 1.053 108 T CB 1.201 70.143 68.868 0.123 0.000 1.566 108 T HN 0.376 nan 8.240 nan 0.000 0.486 109 V N 0.232 120.135 119.914 -0.019 0.000 2.864 109 V HA 0.734 4.853 4.120 -0.000 0.000 0.314 109 V C -0.255 175.743 176.094 -0.161 0.000 1.073 109 V CA -1.074 61.110 62.300 -0.193 0.000 0.956 109 V CB 1.556 33.147 31.823 -0.388 0.000 1.023 109 V HN 0.943 nan 8.190 nan 0.000 0.435 110 K N 4.308 124.571 120.400 -0.227 0.000 2.416 110 K HA 0.331 4.651 4.320 -0.000 0.000 0.283 110 K C -2.256 174.133 176.600 -0.351 0.000 1.037 110 K CA -1.393 54.663 56.287 -0.385 0.000 0.995 110 K CB 0.701 32.895 32.500 -0.509 0.000 0.938 110 K HN 0.699 nan 8.250 nan 0.000 0.475 111 P HA 0.056 nan 4.420 nan 0.000 0.272 111 P C -0.177 176.933 177.300 -0.316 0.000 1.223 111 P CA -0.347 62.556 63.100 -0.328 0.000 0.784 111 P CB 0.917 32.437 31.700 -0.302 0.000 0.923 112 G N 0.947 109.548 108.800 -0.331 0.000 2.562 112 G HA2 0.363 4.323 3.960 -0.000 0.000 0.275 112 G HA3 0.363 4.323 3.960 -0.000 0.000 0.275 112 G C -0.428 174.339 174.900 -0.222 0.000 1.196 112 G CA -0.595 44.352 45.100 -0.255 0.000 0.908 112 G HN 0.365 nan 8.290 nan 0.000 0.524 113 V N 0.098 119.926 119.914 -0.143 0.000 2.614 113 V HA 0.387 4.507 4.120 -0.000 0.000 0.291 113 V C 0.653 176.701 176.094 -0.077 0.000 1.049 113 V CA -0.119 62.134 62.300 -0.078 0.000 1.038 113 V CB 0.920 32.721 31.823 -0.036 0.000 0.980 113 V HN 0.762 nan 8.190 nan 0.000 0.481 114 V N 2.636 122.538 119.914 -0.021 0.000 2.962 114 V HA 0.726 4.846 4.120 -0.000 0.000 0.313 114 V C -0.556 175.573 176.094 0.059 0.000 1.099 114 V CA -1.058 61.251 62.300 0.014 0.000 0.971 114 V CB 2.390 34.242 31.823 0.048 0.000 1.028 114 V HN 0.717 nan 8.190 nan 0.000 0.430 115 N N 3.035 121.765 118.700 0.049 0.000 2.492 115 N HA 0.396 5.136 4.740 -0.000 0.000 0.289 115 N C -0.292 175.244 175.510 0.043 0.000 1.133 115 N CA -0.368 52.706 53.050 0.040 0.000 0.961 115 N CB 1.367 39.868 38.487 0.024 0.000 1.186 115 N HN 1.043 nan 8.380 nan 0.000 0.493 116 N N -0.266 118.449 118.700 0.025 0.000 2.327 116 N HA 0.152 4.892 4.740 -0.000 0.000 0.257 116 N C 0.803 176.316 175.510 0.005 0.000 1.281 116 N CA -0.245 52.808 53.050 0.005 0.000 0.942 116 N CB -0.010 38.469 38.487 -0.015 0.000 1.199 116 N HN 0.439 nan 8.380 nan 0.000 0.532 117 A N -0.295 122.522 122.820 -0.006 0.000 1.940 117 A HA -0.003 4.317 4.320 -0.000 0.000 0.219 117 A C 1.924 179.509 177.584 0.001 0.000 1.176 117 A CA 2.103 54.139 52.037 -0.002 0.000 0.631 117 A CB -1.386 17.610 19.000 -0.007 0.000 0.814 117 A HN 0.917 nan 8.150 nan 0.000 0.446 118 A N -1.550 121.269 122.820 -0.001 0.000 2.276 118 A HA 0.419 4.739 4.320 -0.000 0.000 0.212 118 A C 1.716 179.302 177.584 0.003 0.000 1.230 118 A CA 1.080 53.117 52.037 0.000 0.000 0.844 118 A CB -1.283 17.716 19.000 -0.002 0.000 0.860 118 A HN 1.911 nan 8.150 nan 0.000 0.486 119 G N -1.469 107.334 108.800 0.006 0.000 2.168 119 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.263 119 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.263 119 G C 0.193 175.097 174.900 0.008 0.000 0.977 119 G CA 0.308 45.412 45.100 0.007 0.000 0.659 119 G HN 0.879 nan 8.290 nan 0.000 0.533 120 V N 2.120 122.038 119.914 0.007 0.000 2.546 120 V HA 0.479 4.599 4.120 -0.000 0.000 0.284 120 V C -1.365 174.738 176.094 0.016 0.000 1.050 120 V CA -1.660 60.644 62.300 0.008 0.000 0.981 120 V CB 1.459 33.284 31.823 0.003 0.000 0.990 120 V HN 0.182 nan 8.190 nan 0.000 0.474 121 P HA 0.238 nan 4.420 nan 0.000 0.271 121 P C -0.663 176.666 177.300 0.048 0.000 1.216 121 P CA -0.090 63.028 63.100 0.031 0.000 0.771 121 P CB 0.605 32.319 31.700 0.023 0.000 0.864 122 M N 1.820 121.469 119.600 0.080 0.000 2.367 122 M HA 0.506 4.986 4.480 -0.000 0.000 0.339 122 M C 0.681 177.098 176.300 0.195 0.000 1.177 122 M CA -0.865 54.510 55.300 0.126 0.000 1.068 122 M CB 1.718 34.398 32.600 0.133 0.000 1.602 122 M HN 0.320 nan 8.290 nan 0.000 0.457 123 A N 2.920 125.908 122.820 0.280 0.000 2.425 123 A HA 0.434 4.753 4.320 -0.000 0.000 0.242 123 A C -2.434 175.370 177.584 0.367 0.000 1.077 123 A CA -1.130 51.102 52.037 0.325 0.000 0.781 123 A CB -0.792 18.454 19.000 0.410 0.000 1.020 123 A HN 0.441 nan 8.150 nan 0.000 0.494 124 P HA 0.143 nan 4.420 nan 0.000 0.262 124 P C -0.585 176.812 177.300 0.161 0.000 1.182 124 P CA 0.983 64.159 63.100 0.125 0.000 0.761 124 P CB 0.237 31.968 31.700 0.052 0.000 0.795 125 H N 1.558 120.548 119.070 -0.133 0.000 3.042 125 H HA 0.494 5.049 4.556 -0.000 0.000 0.346 125 H C -1.535 173.641 175.328 -0.253 0.000 1.294 125 H CA -0.981 54.794 56.048 -0.455 0.000 1.141 125 H CB 0.610 29.785 29.762 -0.979 0.000 1.872 125 H HN 0.163 nan 8.280 nan 0.000 0.541 126 I N 2.214 122.623 120.570 -0.268 0.000 2.378 126 I HA 0.176 4.345 4.170 -0.000 0.000 0.291 126 I C -0.290 175.812 176.117 -0.025 0.000 0.992 126 I CA -0.841 60.367 61.300 -0.153 0.000 1.154 126 I CB 1.567 39.477 38.000 -0.149 0.000 1.315 126 I HN 0.388 nan 8.210 nan 0.000 0.448 127 N N 7.705 126.479 118.700 0.123 0.000 2.422 127 N HA 0.477 5.217 4.740 -0.000 0.000 0.264 127 N C -0.726 174.896 175.510 0.187 0.000 1.063 127 N CA -0.075 53.111 53.050 0.226 0.000 0.959 127 N CB 1.935 40.628 38.487 0.343 0.000 1.087 127 N HN 0.432 nan 8.380 nan 0.000 0.483 128 I N 0.857 121.544 120.570 0.195 0.000 2.509 128 I HA 0.208 4.377 4.170 -0.000 0.000 0.293 128 I C -0.035 176.217 176.117 0.225 0.000 1.020 128 I CA -0.562 60.817 61.300 0.131 0.000 1.088 128 I CB 1.847 39.891 38.000 0.074 0.000 1.267 128 I HN 0.216 nan 8.210 nan 0.000 0.430 129 S N 5.925 121.705 115.700 0.133 0.000 2.498 129 S HA 0.570 5.040 4.470 -0.000 0.000 0.317 129 S C -0.848 173.669 174.600 -0.139 0.000 1.090 129 S CA -0.438 57.791 58.200 0.049 0.000 1.089 129 S CB 1.436 64.741 63.200 0.175 0.000 0.997 129 S HN 0.369 nan 8.310 nan 0.000 0.470 130 L N 4.460 125.505 121.223 -0.297 0.000 2.322 130 L HA 0.784 5.124 4.340 -0.000 0.000 0.281 130 L C -1.772 174.835 176.870 -0.440 0.000 1.014 130 L CA -0.199 54.502 54.840 -0.233 0.000 0.815 130 L CB 0.416 42.403 42.059 -0.120 0.000 1.247 130 L HN 0.524 nan 8.230 nan 0.000 0.421 131 F N 4.083 124.066 119.950 0.054 0.000 2.576 131 F HA 0.928 5.454 4.527 -0.001 0.000 0.313 131 F C 0.186 176.046 175.800 0.101 0.000 1.078 131 F CA -0.060 58.007 58.000 0.111 0.000 0.921 131 F CB 2.190 41.336 39.000 0.244 0.000 1.232 131 F HN 0.779 nan 8.300 nan 0.000 0.459 132 A N 1.774 124.729 122.820 0.224 0.000 2.522 132 A HA 0.564 4.884 4.320 -0.000 0.000 0.294 132 A C -1.249 176.365 177.584 0.049 0.000 1.001 132 A CA -1.215 50.895 52.037 0.123 0.000 0.642 132 A CB 1.122 20.180 19.000 0.096 0.000 1.326 132 A HN 0.884 nan 8.150 nan 0.000 0.435 133 R N 0.464 120.966 120.500 0.003 0.000 2.537 133 R HA 0.477 4.816 4.340 -0.000 0.000 0.280 133 R C 0.909 177.198 176.300 -0.019 0.000 1.058 133 R CA 0.959 57.038 56.100 -0.036 0.000 1.057 133 R CB 0.375 30.622 30.300 -0.089 0.000 0.973 133 R HN 2.573 nan 8.270 nan 0.000 0.438 134 G N 2.897 111.683 108.800 -0.024 0.000 2.258 134 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.233 134 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.233 134 G C 0.124 175.003 174.900 -0.034 0.000 1.006 134 G CA 0.064 45.149 45.100 -0.024 0.000 0.620 134 G HN 0.581 nan 8.290 nan 0.000 0.511 135 I N 2.292 122.843 120.570 -0.032 0.000 2.306 135 I HA 0.261 4.431 4.170 -0.000 0.000 0.288 135 I C 1.020 177.115 176.117 -0.037 0.000 1.036 135 I CA -0.913 60.350 61.300 -0.062 0.000 1.221 135 I CB 1.181 39.130 38.000 -0.085 0.000 1.385 135 I HN -0.028 nan 8.210 nan 0.000 0.472 136 N N 5.347 124.015 118.700 -0.054 0.000 2.142 136 N HA 0.026 4.766 4.740 -0.000 0.000 0.186 136 N C 0.286 175.780 175.510 -0.026 0.000 1.023 136 N CA 1.316 54.345 53.050 -0.035 0.000 0.852 136 N CB 0.530 38.991 38.487 -0.044 0.000 0.998 136 N HN 0.526 nan 8.380 nan 0.000 0.424 137 I N 1.477 121.993 120.570 -0.091 0.000 2.534 137 I HA 0.064 4.234 4.170 -0.000 0.000 0.288 137 I C -0.423 175.501 176.117 -0.321 0.000 1.077 137 I CA -0.913 60.300 61.300 -0.144 0.000 1.051 137 I CB 1.315 39.203 38.000 -0.188 0.000 1.234 137 I HN 0.158 nan 8.210 nan 0.000 0.425 138 H N 6.801 125.649 119.070 -0.370 0.000 3.092 138 H HA 0.088 4.644 4.556 -0.001 0.000 0.332 138 H C -1.310 173.602 175.328 -0.692 0.000 1.029 138 H CA -0.035 55.568 56.048 -0.742 0.000 1.376 138 H CB 0.299 29.118 29.762 -1.570 0.000 1.329 138 H HN 0.477 nan 8.280 nan 0.000 0.598 139 L N 3.852 124.691 121.223 -0.641 0.000 2.289 139 L HA 0.204 4.544 4.340 -0.000 0.000 0.285 139 L C 0.512 177.188 176.870 -0.323 0.000 1.049 139 L CA -0.554 53.934 54.840 -0.587 0.000 0.804 139 L CB 0.769 42.286 42.059 -0.902 0.000 1.195 139 L HN 0.566 nan 8.230 nan 0.000 0.428 140 H N 1.510 120.593 119.070 0.021 0.000 2.473 140 H HA 0.496 5.052 4.556 -0.001 0.000 0.327 140 H C -0.310 175.291 175.328 0.455 0.000 1.105 140 H CA -0.130 56.083 56.048 0.274 0.000 1.280 140 H CB 2.203 32.179 29.762 0.356 0.000 1.450 140 H HN 0.516 nan 8.280 nan 0.000 0.492 141 T N 2.026 116.942 114.554 0.602 0.000 2.762 141 T HA 0.507 4.857 4.350 -0.000 0.000 0.301 141 T C -0.938 174.051 174.700 0.482 0.000 1.299 141 T CA -0.769 61.624 62.100 0.489 0.000 1.005 141 T CB 1.797 70.866 68.868 0.336 0.000 1.377 141 T HN 0.602 nan 8.240 nan 0.000 0.504 142 R N 1.199 121.956 120.500 0.428 0.000 2.621 142 R HA 0.623 4.962 4.340 -0.000 0.000 0.292 142 R C -1.238 174.969 176.300 -0.156 0.000 0.969 142 R CA -0.802 55.395 56.100 0.162 0.000 0.887 142 R CB 2.065 32.458 30.300 0.156 0.000 1.180 142 R HN 0.512 nan 8.270 nan 0.000 0.450 143 L N 3.514 124.426 121.223 -0.519 0.000 2.287 143 L HA 0.506 4.846 4.340 -0.000 0.000 0.287 143 L C -1.449 174.919 176.870 -0.836 0.000 1.022 143 L CA -0.558 53.689 54.840 -0.989 0.000 0.814 143 L CB 0.580 41.933 42.059 -1.177 0.000 1.217 143 L HN 0.589 nan 8.230 nan 0.000 0.420 144 Y N 3.566 123.499 120.300 -0.611 0.000 2.567 144 Y HA 0.550 5.100 4.550 -0.001 0.000 0.333 144 Y C -0.590 174.884 175.900 -0.710 0.000 1.106 144 Y CA -0.389 57.420 58.100 -0.486 0.000 1.157 144 Y CB 1.766 40.145 38.460 -0.135 0.000 1.277 144 Y HN 0.369 nan 8.280 nan 0.000 0.490 145 F N 0.716 120.688 119.950 0.037 0.000 2.469 145 F HA 0.231 4.758 4.527 -0.000 0.000 0.332 145 F C 0.942 176.794 175.800 0.086 0.000 1.103 145 F CA -1.324 56.630 58.000 -0.077 0.000 0.979 145 F CB 0.980 39.782 39.000 -0.330 0.000 1.137 145 F HN 0.542 nan 8.300 nan 0.000 0.463 146 D N 0.132 120.724 120.400 0.320 0.000 2.310 146 D HA -0.184 4.456 4.640 -0.000 0.000 0.212 146 D C 0.724 177.156 176.300 0.220 0.000 0.965 146 D CA 0.996 55.139 54.000 0.238 0.000 0.879 146 D CB -0.523 40.402 40.800 0.208 0.000 0.921 146 D HN 0.581 nan 8.370 nan 0.000 0.510 147 D N -0.078 120.492 120.400 0.283 0.000 2.336 147 D HA -0.015 4.625 4.640 -0.000 0.000 0.228 147 D C 0.238 176.625 176.300 0.144 0.000 1.120 147 D CA -0.060 54.056 54.000 0.194 0.000 0.839 147 D CB -0.126 40.795 40.800 0.202 0.000 0.932 147 D HN 0.101 nan 8.370 nan 0.000 0.509 148 E N 0.080 120.376 120.200 0.161 0.000 3.157 148 E HA 0.311 4.660 4.350 -0.000 0.000 0.203 148 E C 1.165 177.827 176.600 0.103 0.000 0.982 148 E CA -0.266 56.210 56.400 0.127 0.000 1.217 148 E CB 0.893 30.697 29.700 0.173 0.000 1.123 148 E HN 0.246 nan 8.360 nan 0.000 0.457 149 A N 0.995 123.866 122.820 0.084 0.000 1.896 149 A HA -0.329 3.990 4.320 -0.000 0.000 0.220 149 A C 2.123 179.728 177.584 0.035 0.000 1.206 149 A CA 1.811 53.881 52.037 0.054 0.000 0.647 149 A CB -0.342 18.686 19.000 0.047 0.000 0.828 149 A HN 0.281 nan 8.150 nan 0.000 0.455 150 Q N -1.109 118.711 119.800 0.035 0.000 2.030 150 Q HA -0.155 4.184 4.340 -0.000 0.000 0.204 150 Q C 2.506 178.521 176.000 0.025 0.000 0.986 150 Q CA 1.632 57.449 55.803 0.024 0.000 0.843 150 Q CB -0.409 28.342 28.738 0.021 0.000 0.904 150 Q HN 0.717 nan 8.270 nan 0.000 0.420 151 A N 1.398 124.243 122.820 0.041 0.000 1.902 151 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 151 A C 1.744 179.355 177.584 0.045 0.000 1.181 151 A CA 1.624 53.693 52.037 0.053 0.000 0.623 151 A CB -0.558 18.489 19.000 0.079 0.000 0.818 151 A HN 0.320 nan 8.150 nan 0.000 0.443 152 N N 0.759 119.483 118.700 0.039 0.000 2.104 152 N HA -0.136 4.604 4.740 -0.000 0.000 0.190 152 N C 1.793 177.258 175.510 -0.076 0.000 1.024 152 N CA 1.638 54.663 53.050 -0.042 0.000 0.853 152 N CB -0.665 37.791 38.487 -0.051 0.000 1.008 152 N HN 0.482 nan 8.380 nan 0.000 0.424 153 A N 0.963 123.762 122.820 -0.034 0.000 2.019 153 A HA -0.091 4.228 4.320 -0.000 0.000 0.219 153 A C 1.865 179.430 177.584 -0.032 0.000 1.164 153 A CA 1.276 53.293 52.037 -0.033 0.000 0.644 153 A CB -0.109 18.882 19.000 -0.014 0.000 0.805 153 A HN 0.196 nan 8.150 nan 0.000 0.449 154 K N -1.357 119.031 120.400 -0.020 0.000 2.358 154 K HA 0.113 4.433 4.320 -0.000 0.000 0.197 154 K C 0.077 176.668 176.600 -0.014 0.000 1.025 154 K CA -0.206 56.073 56.287 -0.013 0.000 1.104 154 K CB -0.100 32.400 32.500 0.001 0.000 0.855 154 K HN 0.426 nan 8.250 nan 0.000 0.531 155 C N 4.186 123.469 119.300 -0.028 0.000 2.633 155 C HA 0.076 4.535 4.460 -0.000 0.000 0.415 155 C C -0.850 174.118 174.990 -0.036 0.000 1.393 155 C CA -1.581 57.426 59.018 -0.019 0.000 1.700 155 C CB 0.353 28.063 27.740 -0.050 0.000 2.541 155 C HN 0.308 nan 8.230 nan 0.000 0.603 156 P HA -0.066 nan 4.420 nan 0.000 0.226 156 P C 1.373 178.647 177.300 -0.044 0.000 1.153 156 P CA 1.211 64.294 63.100 -0.028 0.000 0.777 156 P CB 0.105 31.793 31.700 -0.022 0.000 0.794 157 V N -0.259 119.619 119.914 -0.060 0.000 2.426 157 V HA -0.112 4.008 4.120 -0.000 0.000 0.242 157 V C 2.522 178.587 176.094 -0.048 0.000 1.036 157 V CA 0.951 63.194 62.300 -0.094 0.000 1.044 157 V CB -1.138 30.573 31.823 -0.186 0.000 0.688 157 V HN -0.021 nan 8.190 nan 0.000 0.462 158 L N 0.875 122.041 121.223 -0.095 0.000 2.127 158 L HA -0.146 4.194 4.340 -0.000 0.000 0.211 158 L C 2.122 178.955 176.870 -0.061 0.000 1.089 158 L CA 1.767 56.520 54.840 -0.146 0.000 0.757 158 L CB -1.075 40.739 42.059 -0.410 0.000 0.899 158 L HN 0.357 nan 8.230 nan 0.000 0.434 159 N N -0.910 117.759 118.700 -0.052 0.000 2.459 159 N HA -0.078 4.662 4.740 -0.000 0.000 0.181 159 N C 1.785 177.295 175.510 -0.001 0.000 1.046 159 N CA 0.666 53.700 53.050 -0.027 0.000 0.904 159 N CB 0.044 38.514 38.487 -0.028 0.000 0.964 159 N HN 0.388 nan 8.380 nan 0.000 0.444 160 L N 0.696 121.929 121.223 0.016 0.000 2.313 160 L HA 0.089 4.428 4.340 -0.000 0.000 0.214 160 L C 0.464 177.373 176.870 0.065 0.000 1.119 160 L CA 0.317 55.181 54.840 0.040 0.000 0.809 160 L CB -0.002 42.084 42.059 0.045 0.000 0.933 160 L HN 0.002 nan 8.230 nan 0.000 0.449 161 I N 0.161 120.774 120.570 0.071 0.000 2.421 161 I HA -0.043 4.127 4.170 -0.000 0.000 0.291 161 I C 1.381 177.513 176.117 0.026 0.000 1.089 161 I CA 0.019 61.356 61.300 0.062 0.000 1.354 161 I CB 0.774 38.810 38.000 0.061 0.000 1.413 161 I HN 0.144 nan 8.210 nan 0.000 0.513 162 E N 4.164 124.378 120.200 0.023 0.000 2.048 162 E HA -0.211 4.139 4.350 -0.000 0.000 0.202 162 E C 0.338 176.939 176.600 0.002 0.000 1.021 162 E CA 1.258 57.666 56.400 0.012 0.000 0.825 162 E CB 0.091 29.798 29.700 0.012 0.000 0.756 162 E HN 0.572 nan 8.360 nan 0.000 0.454 163 Q N 0.297 120.096 119.800 -0.002 0.000 2.314 163 Q HA 0.092 4.432 4.340 -0.000 0.000 0.257 163 Q C -1.892 174.100 176.000 -0.014 0.000 0.975 163 Q CA -1.689 54.108 55.803 -0.009 0.000 0.933 163 Q CB 1.003 29.734 28.738 -0.012 0.000 1.195 163 Q HN 0.065 nan 8.270 nan 0.000 0.426 164 P HA -0.209 nan 4.420 nan 0.000 0.216 164 P C 0.723 178.010 177.300 -0.022 0.000 1.150 164 P CA 1.423 64.511 63.100 -0.020 0.000 0.843 164 P CB 0.493 32.183 31.700 -0.017 0.000 0.787 165 Q N -0.548 119.240 119.800 -0.021 0.000 2.124 165 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 165 Q C 2.129 178.111 176.000 -0.030 0.000 0.977 165 Q CA 1.367 57.156 55.803 -0.023 0.000 0.850 165 Q CB -0.933 27.792 28.738 -0.022 0.000 0.901 165 Q HN 0.316 nan 8.270 nan 0.000 0.429 166 R N 0.480 120.960 120.500 -0.033 0.000 2.115 166 R HA 0.024 4.364 4.340 -0.000 0.000 0.230 166 R C 2.199 178.472 176.300 -0.045 0.000 1.111 166 R CA 0.964 57.036 56.100 -0.047 0.000 0.976 166 R CB -0.181 30.088 30.300 -0.051 0.000 0.870 166 R HN 0.280 nan 8.270 nan 0.000 0.445 167 R N 1.008 121.488 120.500 -0.034 0.000 2.105 167 R HA -0.142 4.198 4.340 -0.000 0.000 0.239 167 R C 1.908 178.192 176.300 -0.027 0.000 1.135 167 R CA 1.371 57.447 56.100 -0.039 0.000 0.967 167 R CB -0.230 30.034 30.300 -0.060 0.000 0.861 167 R HN 0.388 nan 8.270 nan 0.000 0.442 168 E N 0.176 120.364 120.200 -0.018 0.000 2.267 168 E HA -0.168 4.181 4.350 -0.000 0.000 0.197 168 E C 1.908 178.525 176.600 0.028 0.000 0.998 168 E CA 1.611 58.013 56.400 0.004 0.000 0.830 168 E CB -0.159 29.540 29.700 -0.002 0.000 0.751 168 E HN 0.495 nan 8.360 nan 0.000 0.491 169 T N -0.876 113.680 114.554 0.004 0.000 2.962 169 T HA -0.059 4.290 4.350 -0.000 0.000 0.270 169 T C 1.740 176.515 174.700 0.125 0.000 1.088 169 T CA 0.580 62.676 62.100 -0.006 0.000 1.127 169 T CB -0.123 68.686 68.868 -0.099 0.000 0.883 169 T HN 0.112 nan 8.240 nan 0.000 0.493 170 L N -0.023 121.309 121.223 0.181 0.000 2.558 170 L HA 0.428 4.767 4.340 -0.000 0.000 0.225 170 L C 0.445 177.517 176.870 0.335 0.000 1.128 170 L CA 0.042 55.095 54.840 0.355 0.000 0.868 170 L CB -0.142 42.090 42.059 0.287 0.000 1.006 170 L HN 0.283 nan 8.230 nan 0.000 0.454 171 I N 1.024 121.739 120.570 0.242 0.000 2.291 171 I HA 0.235 4.405 4.170 -0.000 0.000 0.290 171 I C 0.725 176.980 176.117 0.230 0.000 1.050 171 I CA -0.340 61.067 61.300 0.179 0.000 1.245 171 I CB 1.142 39.211 38.000 0.115 0.000 1.405 171 I HN -0.047 nan 8.210 nan 0.000 0.478 172 A N 5.325 128.252 122.820 0.178 0.000 2.477 172 A HA 0.540 4.859 4.320 -0.000 0.000 0.246 172 A C 0.478 178.254 177.584 0.320 0.000 1.078 172 A CA -0.386 51.811 52.037 0.267 0.000 0.770 172 A CB 0.087 19.139 19.000 0.088 0.000 1.011 172 A HN 0.720 nan 8.150 nan 0.000 0.494 173 K N 2.946 123.529 120.400 0.304 0.000 2.262 173 K HA 0.411 4.730 4.320 -0.000 0.000 0.282 173 K C 0.234 176.967 176.600 0.223 0.000 1.066 173 K CA -0.544 55.888 56.287 0.241 0.000 0.901 173 K CB 0.385 32.966 32.500 0.135 0.000 1.089 173 K HN 0.896 nan 8.250 nan 0.000 0.476 174 R N 1.419 122.022 120.500 0.172 0.000 2.537 174 R HA 0.386 4.726 4.340 -0.000 0.000 0.280 174 R C 0.074 176.278 176.300 -0.160 0.000 1.058 174 R CA 0.641 56.601 56.100 -0.235 0.000 1.057 174 R CB -0.216 29.941 30.300 -0.239 0.000 0.973 174 R HN 1.013 nan 8.270 nan 0.000 0.438 175 C N 0.575 119.734 119.300 -0.236 0.000 3.292 175 C HA 0.668 5.127 4.460 -0.000 0.000 0.369 175 C C -1.030 173.878 174.990 -0.137 0.000 1.664 175 C CA -1.001 57.942 59.018 -0.125 0.000 1.204 175 C CB 1.494 29.194 27.740 -0.065 0.000 1.978 175 C HN 0.882 nan 8.230 nan 0.000 0.435 176 E N -0.378 119.774 120.200 -0.079 0.000 2.272 176 E HA 0.717 5.067 4.350 -0.000 0.000 0.269 176 E C -1.820 174.758 176.600 -0.036 0.000 0.877 176 E CA -0.458 55.906 56.400 -0.060 0.000 0.755 176 E CB 2.294 31.965 29.700 -0.048 0.000 1.192 176 E HN 0.641 nan 8.360 nan 0.000 0.422 177 V N 4.148 124.049 119.914 -0.022 0.000 2.409 177 V HA 0.184 4.303 4.120 -0.000 0.000 0.290 177 V C -0.991 175.107 176.094 0.007 0.000 1.017 177 V CA -0.664 61.632 62.300 -0.007 0.000 0.841 177 V CB 1.400 33.221 31.823 -0.005 0.000 1.003 177 V HN 0.954 nan 8.190 nan 0.000 0.426 178 D N 4.342 124.746 120.400 0.006 0.000 2.697 178 D HA -0.150 4.490 4.640 -0.000 0.000 0.235 178 D C 1.273 177.578 176.300 0.008 0.000 1.167 178 D CA 1.535 55.541 54.000 0.010 0.000 0.656 178 D CB -0.879 39.931 40.800 0.017 0.000 1.025 178 D HN 1.358 nan 8.370 nan 0.000 0.419 179 G N -0.405 108.395 108.800 -0.000 0.000 2.187 179 G HA2 -0.390 3.569 3.960 -0.000 0.000 0.261 179 G HA3 -0.390 3.569 3.960 -0.000 0.000 0.261 179 G C 0.300 175.198 174.900 -0.002 0.000 1.000 179 G CA 0.891 45.989 45.100 -0.004 0.000 0.718 179 G HN 0.701 nan 8.290 nan 0.000 0.519 180 K N 0.352 120.753 120.400 0.002 0.000 2.259 180 K HA 0.681 5.001 4.320 -0.000 0.000 0.249 180 K C 0.300 176.894 176.600 -0.011 0.000 0.942 180 K CA -0.348 55.945 56.287 0.010 0.000 0.816 180 K CB 1.094 33.617 32.500 0.039 0.000 1.155 180 K HN -0.021 nan 8.250 nan 0.000 0.428 181 T N 2.539 117.084 114.554 -0.015 0.000 2.817 181 T HA 0.466 4.816 4.350 -0.000 0.000 0.295 181 T C -0.479 174.185 174.700 -0.060 0.000 0.958 181 T CA 0.263 62.321 62.100 -0.071 0.000 1.157 181 T CB 0.327 69.162 68.868 -0.055 0.000 0.898 181 T HN 0.650 nan 8.240 nan 0.000 0.536 182 A N 3.524 126.251 122.820 -0.155 0.000 2.527 182 A HA 0.826 5.146 4.320 -0.000 0.000 0.293 182 A C -1.835 175.612 177.584 -0.229 0.000 1.117 182 A CA -0.872 51.117 52.037 -0.080 0.000 0.723 182 A CB 1.397 20.378 19.000 -0.032 0.000 1.313 182 A HN 0.736 nan 8.150 nan 0.000 0.411 183 Y N -0.274 120.077 120.300 0.085 0.000 2.421 183 Y HA 0.623 5.173 4.550 -0.000 0.000 0.339 183 Y C 0.158 176.098 175.900 0.068 0.000 0.996 183 Y CA -0.478 57.693 58.100 0.118 0.000 1.046 183 Y CB 2.084 40.672 38.460 0.214 0.000 1.226 183 Y HN 0.789 nan 8.280 nan 0.000 0.445 184 R N 3.359 123.987 120.500 0.212 0.000 2.255 184 R HA 0.539 4.878 4.340 -0.000 0.000 0.326 184 R C -2.026 174.414 176.300 0.233 0.000 0.986 184 R CA -0.453 55.714 56.100 0.111 0.000 0.847 184 R CB 0.549 30.867 30.300 0.031 0.000 1.111 184 R HN 0.638 nan 8.270 nan 0.000 0.452 185 F N 4.928 124.894 119.950 0.027 0.000 2.532 185 F HA 0.363 4.890 4.527 -0.001 0.000 0.365 185 F C -1.197 174.698 175.800 0.158 0.000 1.112 185 F CA -1.039 57.034 58.000 0.121 0.000 1.082 185 F CB 0.874 40.001 39.000 0.211 0.000 1.319 185 F HN 0.537 nan 8.300 nan 0.000 0.457 186 D N 5.796 126.065 120.400 -0.219 0.000 2.225 186 D HA 0.440 5.079 4.640 -0.000 0.000 0.249 186 D C -0.112 175.966 176.300 -0.369 0.000 1.052 186 D CA 0.157 54.078 54.000 -0.132 0.000 0.909 186 D CB 2.268 43.101 40.800 0.055 0.000 1.186 186 D HN 0.391 nan 8.370 nan 0.000 0.431 187 I N 1.642 122.141 120.570 -0.119 0.000 2.433 187 I HA 0.307 4.477 4.170 -0.000 0.000 0.292 187 I C 0.196 176.390 176.117 0.129 0.000 1.001 187 I CA -0.726 60.520 61.300 -0.089 0.000 1.119 187 I CB 1.464 39.506 38.000 0.070 0.000 1.289 187 I HN -0.045 nan 8.210 nan 0.000 0.438 188 R N 6.519 127.071 120.500 0.086 0.000 2.272 188 R HA 0.441 4.781 4.340 -0.000 0.000 0.323 188 R C 0.662 177.085 176.300 0.204 0.000 1.002 188 R CA -0.479 55.702 56.100 0.135 0.000 0.900 188 R CB 1.357 31.668 30.300 0.017 0.000 1.151 188 R HN 0.683 nan 8.270 nan 0.000 0.507 189 I N 0.713 121.437 120.570 0.256 0.000 2.361 189 I HA -0.235 3.935 4.170 -0.000 0.000 0.251 189 I C 1.001 177.253 176.117 0.226 0.000 1.133 189 I CA 1.474 62.945 61.300 0.285 0.000 1.413 189 I CB 0.010 38.065 38.000 0.090 0.000 1.073 189 I HN 0.521 nan 8.210 nan 0.000 0.424 190 Q N -0.548 119.330 119.800 0.130 0.000 2.426 190 Q HA 0.463 4.803 4.340 -0.000 0.000 0.278 190 Q C -0.333 175.685 176.000 0.031 0.000 1.007 190 Q CA 0.101 55.949 55.803 0.075 0.000 0.850 190 Q CB 2.155 30.921 28.738 0.046 0.000 1.427 190 Q HN 0.274 nan 8.270 nan 0.000 0.391 191 G N 2.105 110.913 108.800 0.013 0.000 2.484 191 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.225 191 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.225 191 G C -0.721 174.163 174.900 -0.026 0.000 1.250 191 G CA -0.084 45.009 45.100 -0.012 0.000 0.926 191 G HN 0.711 nan 8.290 nan 0.000 0.581 192 E N 1.660 121.834 120.200 -0.042 0.000 2.606 192 E HA 0.354 4.703 4.350 -0.000 0.000 0.248 192 E C 1.365 177.926 176.600 -0.066 0.000 1.005 192 E CA 1.331 57.699 56.400 -0.054 0.000 0.946 192 E CB -0.550 29.111 29.700 -0.065 0.000 0.928 192 E HN 2.317 nan 8.360 nan 0.000 0.494 193 G N 4.058 112.821 108.800 -0.062 0.000 2.176 193 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.252 193 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.252 193 G C 0.081 174.931 174.900 -0.082 0.000 1.024 193 G CA 0.515 45.571 45.100 -0.075 0.000 0.755 193 G HN 0.678 nan 8.290 nan 0.000 0.507 194 E N 0.967 121.128 120.200 -0.065 0.000 2.480 194 E HA 0.283 4.633 4.350 -0.000 0.000 0.258 194 E C 0.751 177.249 176.600 -0.170 0.000 0.984 194 E CA 0.222 56.586 56.400 -0.060 0.000 0.930 194 E CB 0.237 29.932 29.700 -0.008 0.000 0.936 194 E HN 0.250 nan 8.360 nan 0.000 0.466 195 T N 3.361 117.746 114.554 -0.282 0.000 2.928 195 T HA 0.041 4.391 4.350 -0.000 0.000 0.305 195 T C 0.006 174.145 174.700 -0.936 0.000 1.035 195 T CA -0.568 61.186 62.100 -0.578 0.000 1.145 195 T CB 0.798 69.258 68.868 -0.679 0.000 0.963 195 T HN 0.268 nan 8.240 nan 0.000 0.545 196 V N 4.374 123.887 119.914 -0.668 0.000 2.572 196 V HA 0.271 4.391 4.120 -0.000 0.000 0.291 196 V C -0.278 175.238 176.094 -0.963 0.000 1.039 196 V CA 0.146 62.061 62.300 -0.642 0.000 1.055 196 V CB -0.332 31.225 31.823 -0.443 0.000 0.969 196 V HN 0.638 nan 8.190 nan 0.000 0.482 197 F N 4.374 124.083 119.950 -0.402 0.000 2.551 197 F HA 0.722 5.249 4.527 -0.000 0.000 0.316 197 F C -0.271 175.315 175.800 -0.356 0.000 1.089 197 F CA -0.867 56.934 58.000 -0.331 0.000 0.915 197 F CB 1.461 40.374 39.000 -0.146 0.000 1.186 197 F HN 0.240 nan 8.300 nan 0.000 0.456 198 F N 0.442 120.592 119.950 0.333 0.000 2.557 198 F HA 0.556 5.082 4.527 -0.001 0.000 0.336 198 F C -0.326 175.583 175.800 0.182 0.000 1.058 198 F CA -1.054 57.111 58.000 0.274 0.000 0.988 198 F CB 1.266 40.503 39.000 0.395 0.000 1.275 198 F HN 0.279 nan 8.300 nan 0.000 0.488 199 D N 0.278 120.902 120.400 0.374 0.000 2.896 199 D HA 0.582 5.222 4.640 -0.000 0.000 0.241 199 D C -1.295 175.106 176.300 0.168 0.000 1.188 199 D CA -0.187 53.864 54.000 0.085 0.000 0.879 199 D CB 1.377 42.215 40.800 0.064 0.000 1.553 199 D HN 0.286 nan 8.370 nan 0.000 0.515 200 F N 0.000 119.974 119.950 0.040 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.987 58.000 -0.021 0.000 1.383 200 F CB 0.000 38.950 39.000 -0.084 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574