REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3pcg_1_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 0.000 177.301 177.300 0.002 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 1.434 122.006 120.570 0.003 0.000 2.371 2 I HA 0.271 4.441 4.170 -0.000 0.000 0.290 2 I C 0.200 176.318 176.117 0.003 0.000 1.028 2 I CA -0.161 61.141 61.300 0.003 0.000 1.345 2 I CB 0.608 38.610 38.000 0.003 0.000 1.407 2 I HN 0.287 nan 8.210 nan 0.000 0.501 3 E N 5.777 125.979 120.200 0.002 0.000 2.187 3 E HA 0.451 4.801 4.350 -0.000 0.000 0.268 3 E C -0.514 176.087 176.600 0.002 0.000 0.896 3 E CA -0.920 55.481 56.400 0.002 0.000 0.766 3 E CB 2.695 32.396 29.700 0.002 0.000 1.142 3 E HN 0.198 nan 8.360 nan 0.000 0.408 4 L N 1.302 122.527 121.223 0.002 0.000 2.642 4 L HA 0.377 4.717 4.340 -0.000 0.000 0.229 4 L C 0.553 177.425 176.870 0.002 0.000 1.179 4 L CA -0.632 54.209 54.840 0.002 0.000 0.834 4 L CB 0.061 42.122 42.059 0.003 0.000 1.515 4 L HN 0.454 nan 8.230 nan 0.000 0.512 5 L N 1.257 122.481 121.223 0.001 0.000 2.461 5 L HA 0.196 4.535 4.340 -0.000 0.000 0.272 5 L C -1.854 175.017 176.870 0.002 0.000 1.197 5 L CA -1.492 53.349 54.840 0.001 0.000 0.836 5 L CB -0.057 42.002 42.059 0.000 0.000 1.105 5 L HN 0.478 nan 8.230 nan 0.000 0.477 6 P HA 0.142 nan 4.420 nan 0.000 0.278 6 P C -0.717 176.585 177.300 0.003 0.000 1.238 6 P CA -0.597 62.504 63.100 0.002 0.000 0.794 6 P CB 0.666 32.366 31.700 0.001 0.000 0.955 7 E N 1.066 121.269 120.200 0.005 0.000 2.383 7 E HA 0.084 4.434 4.350 -0.000 0.000 0.264 7 E C -0.490 176.115 176.600 0.009 0.000 1.050 7 E CA -0.273 56.132 56.400 0.008 0.000 0.896 7 E CB 0.418 30.125 29.700 0.012 0.000 0.982 7 E HN 0.356 nan 8.360 nan 0.000 0.424 8 T N 5.774 120.335 114.554 0.010 0.000 2.928 8 T HA 0.108 4.458 4.350 -0.000 0.000 0.305 8 T C -2.173 172.536 174.700 0.016 0.000 1.035 8 T CA -0.923 61.183 62.100 0.010 0.000 1.145 8 T CB 0.410 69.284 68.868 0.009 0.000 0.963 8 T HN 0.412 nan 8.240 nan 0.000 0.545 9 P HA 0.216 nan 4.420 nan 0.000 0.271 9 P C -0.153 177.162 177.300 0.024 0.000 1.216 9 P CA -0.398 62.710 63.100 0.013 0.000 0.776 9 P CB 0.543 32.246 31.700 0.006 0.000 0.881 10 S N 2.022 117.742 115.700 0.033 0.000 2.614 10 S HA 0.237 4.707 4.470 -0.000 0.000 0.265 10 S C -0.453 174.170 174.600 0.038 0.000 1.303 10 S CA -0.270 57.965 58.200 0.058 0.000 1.000 10 S CB -0.023 63.222 63.200 0.075 0.000 0.935 10 S HN 0.341 nan 8.310 nan 0.000 0.551 11 Q N 1.026 120.856 119.800 0.050 0.000 2.418 11 Q HA 0.258 4.598 4.340 -0.000 0.000 0.282 11 Q C -0.516 175.513 176.000 0.048 0.000 1.044 11 Q CA -0.583 55.238 55.803 0.030 0.000 0.813 11 Q CB 1.634 30.382 28.738 0.016 0.000 1.428 11 Q HN 0.828 nan 8.270 nan 0.000 0.402 12 T N -0.101 114.471 114.554 0.030 0.000 2.906 12 T HA 0.158 4.508 4.350 -0.000 0.000 0.320 12 T C 1.144 175.864 174.700 0.034 0.000 1.088 12 T CA 0.857 62.979 62.100 0.038 0.000 1.120 12 T CB 0.512 69.384 68.868 0.006 0.000 1.000 12 T HN 0.633 nan 8.240 nan 0.000 0.550 13 A N 3.259 126.111 122.820 0.054 0.000 2.016 13 A HA 0.496 4.816 4.320 -0.000 0.000 0.217 13 A C 1.484 179.032 177.584 -0.061 0.000 1.162 13 A CA 1.037 53.068 52.037 -0.010 0.000 0.662 13 A CB -1.360 17.642 19.000 0.003 0.000 0.812 13 A HN 2.025 nan 8.150 nan 0.000 0.450 14 G N -1.215 107.551 108.800 -0.056 0.000 2.795 14 G HA2 -0.150 3.809 3.960 -0.000 0.000 0.664 14 G HA3 -0.150 3.809 3.960 -0.000 0.000 0.664 14 G C -1.269 173.512 174.900 -0.198 0.000 1.381 14 G CA -0.152 44.878 45.100 -0.117 0.000 0.853 14 G HN 0.214 nan 8.290 nan 0.000 0.545 15 P HA -0.025 nan 4.420 nan 0.000 0.223 15 P C 0.706 177.702 177.300 -0.506 0.000 1.151 15 P CA 1.461 64.268 63.100 -0.489 0.000 0.787 15 P CB 0.007 31.282 31.700 -0.708 0.000 0.788 16 Y N -1.099 119.170 120.300 -0.052 0.000 2.493 16 Y HA 0.126 4.676 4.550 -0.001 0.000 0.275 16 Y C 2.333 178.167 175.900 -0.111 0.000 1.183 16 Y CA -0.962 57.111 58.100 -0.045 0.000 1.258 16 Y CB -1.273 37.166 38.460 -0.034 0.000 1.108 16 Y HN -0.226 nan 8.280 nan 0.000 0.521 17 V N 0.403 120.226 119.914 -0.152 0.000 2.370 17 V HA -0.398 3.722 4.120 -0.000 0.000 0.252 17 V C 1.904 177.814 176.094 -0.306 0.000 1.068 17 V CA 2.507 64.625 62.300 -0.302 0.000 1.061 17 V CB -0.268 31.306 31.823 -0.415 0.000 0.656 17 V HN 0.566 nan 8.190 nan 0.000 0.455 18 H N 0.299 119.382 119.070 0.022 0.000 2.390 18 H HA -0.162 4.394 4.556 -0.000 0.000 0.298 18 H C 2.257 177.583 175.328 -0.004 0.000 1.106 18 H CA 2.225 58.299 56.048 0.042 0.000 1.297 18 H CB -0.428 29.443 29.762 0.182 0.000 1.375 18 H HN 0.655 nan 8.280 nan 0.000 0.509 19 I N -1.088 119.550 120.570 0.114 0.000 2.454 19 I HA -0.089 4.081 4.170 -0.000 0.000 0.254 19 I C 2.219 178.325 176.117 -0.018 0.000 1.156 19 I CA 1.910 63.237 61.300 0.044 0.000 1.433 19 I CB -0.367 37.653 38.000 0.032 0.000 1.082 19 I HN 0.238 nan 8.210 nan 0.000 0.432 20 G N 1.378 110.140 108.800 -0.064 0.000 2.510 20 G HA2 0.198 4.158 3.960 -0.000 0.000 0.212 20 G HA3 0.198 4.158 3.960 -0.000 0.000 0.212 20 G C 1.504 176.328 174.900 -0.128 0.000 1.151 20 G CA 0.155 45.194 45.100 -0.101 0.000 0.817 20 G HN 0.415 nan 8.290 nan 0.000 0.534 21 L N -0.380 120.727 121.223 -0.193 0.000 2.858 21 L HA 0.501 4.840 4.340 -0.000 0.000 0.251 21 L C 0.917 177.815 176.870 0.047 0.000 1.149 21 L CA 0.210 54.941 54.840 -0.182 0.000 0.955 21 L CB 0.928 42.559 42.059 -0.712 0.000 1.289 21 L HN 0.198 nan 8.230 nan 0.000 0.542 22 A N -0.172 122.669 122.820 0.037 0.000 3.474 22 A HA 0.390 4.710 4.320 -0.000 0.000 0.251 22 A C 0.587 178.087 177.584 -0.140 0.000 1.062 22 A CA -0.333 51.690 52.037 -0.022 0.000 0.945 22 A CB 0.087 19.283 19.000 0.327 0.000 1.296 22 A HN 0.052 nan 8.150 nan 0.000 0.592 23 L N 0.373 121.506 121.223 -0.149 0.000 1.991 23 L HA -0.274 4.065 4.340 -0.000 0.000 0.221 23 L C 2.398 179.174 176.870 -0.158 0.000 1.079 23 L CA 2.686 57.455 54.840 -0.118 0.000 0.778 23 L CB -0.766 41.237 42.059 -0.094 0.000 0.893 23 L HN 0.772 nan 8.230 nan 0.000 0.437 24 E N -0.971 119.059 120.200 -0.283 0.000 2.048 24 E HA -0.332 4.018 4.350 -0.000 0.000 0.202 24 E C 2.202 178.677 176.600 -0.208 0.000 1.021 24 E CA 1.579 57.820 56.400 -0.265 0.000 0.825 24 E CB -0.253 29.209 29.700 -0.397 0.000 0.756 24 E HN 0.511 nan 8.360 nan 0.000 0.454 25 A N 0.674 123.321 122.820 -0.288 0.000 1.978 25 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 25 A C 2.277 179.811 177.584 -0.084 0.000 1.170 25 A CA 1.815 53.689 52.037 -0.272 0.000 0.636 25 A CB -0.636 18.098 19.000 -0.443 0.000 0.810 25 A HN 0.383 nan 8.150 nan 0.000 0.448 26 A N -1.625 121.220 122.820 0.040 0.000 2.121 26 A HA 0.352 4.671 4.320 -0.000 0.000 0.218 26 A C 1.871 179.526 177.584 0.118 0.000 1.154 26 A CA 1.389 53.533 52.037 0.179 0.000 0.679 26 A CB -1.029 18.052 19.000 0.134 0.000 0.795 26 A HN 2.009 nan 8.150 nan 0.000 0.458 27 G N -0.724 108.102 108.800 0.043 0.000 2.212 27 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.255 27 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.255 27 G C -0.416 174.487 174.900 0.005 0.000 1.062 27 G CA 0.182 45.297 45.100 0.024 0.000 0.815 27 G HN 0.509 nan 8.290 nan 0.000 0.497 28 N N 0.216 118.908 118.700 -0.013 0.000 2.362 28 N HA 0.660 5.400 4.740 -0.000 0.000 0.299 28 N C -2.549 172.940 175.510 -0.035 0.000 1.170 28 N CA -1.669 51.369 53.050 -0.020 0.000 0.825 28 N CB 1.642 40.119 38.487 -0.017 0.000 1.299 28 N HN 0.025 nan 8.380 nan 0.000 0.502 29 P HA 0.057 nan 4.420 nan 0.000 0.266 29 P C -0.023 177.255 177.300 -0.037 0.000 1.195 29 P CA 0.002 63.084 63.100 -0.030 0.000 0.768 29 P CB 0.087 31.774 31.700 -0.021 0.000 0.838 30 T N 0.716 115.246 114.554 -0.041 0.000 2.912 30 T HA 0.575 4.924 4.350 -0.000 0.000 0.280 30 T C 0.390 175.078 174.700 -0.020 0.000 0.989 30 T CA -0.879 61.196 62.100 -0.042 0.000 0.995 30 T CB 1.218 70.051 68.868 -0.057 0.000 1.077 30 T HN 0.243 nan 8.240 nan 0.000 0.531 31 R N 0.017 120.510 120.500 -0.011 0.000 2.608 31 R HA 0.382 4.721 4.340 -0.000 0.000 0.255 31 R C 0.859 177.167 176.300 0.014 0.000 1.086 31 R CA -0.643 55.458 56.100 0.002 0.000 1.125 31 R CB 0.276 30.580 30.300 0.006 0.000 1.193 31 R HN 0.720 nan 8.270 nan 0.000 0.553 32 D N 0.523 120.935 120.400 0.020 0.000 2.126 32 D HA -0.181 4.459 4.640 -0.000 0.000 0.190 32 D C -0.052 176.276 176.300 0.046 0.000 1.001 32 D CA 1.694 55.712 54.000 0.029 0.000 0.841 32 D CB 0.244 41.061 40.800 0.028 0.000 0.949 32 D HN 0.274 nan 8.370 nan 0.000 0.446 33 Q N 0.348 120.182 119.800 0.056 0.000 2.333 33 Q HA 0.345 4.685 4.340 -0.000 0.000 0.268 33 Q C -0.958 175.102 176.000 0.099 0.000 1.007 33 Q CA -0.487 55.370 55.803 0.090 0.000 0.810 33 Q CB 2.028 30.827 28.738 0.102 0.000 1.264 33 Q HN 0.058 nan 8.270 nan 0.000 0.452 34 E N 2.460 122.740 120.200 0.134 0.000 2.293 34 E HA 0.404 4.753 4.350 -0.000 0.000 0.270 34 E C -0.773 175.980 176.600 0.256 0.000 0.879 34 E CA -0.750 55.740 56.400 0.150 0.000 0.756 34 E CB 2.295 32.056 29.700 0.101 0.000 1.208 34 E HN 0.550 nan 8.360 nan 0.000 0.428 35 I N 2.509 123.233 120.570 0.257 0.000 2.308 35 I HA 0.228 4.398 4.170 -0.000 0.000 0.293 35 I C 0.391 176.793 176.117 0.475 0.000 1.078 35 I CA -0.182 61.306 61.300 0.314 0.000 1.292 35 I CB 0.581 38.672 38.000 0.150 0.000 1.423 35 I HN 0.285 nan 8.210 nan 0.000 0.493 36 W N 6.036 127.434 121.300 0.163 0.000 3.846 36 W HA 0.195 4.854 4.660 -0.001 0.000 0.453 36 W C 0.422 176.992 176.519 0.084 0.000 1.244 36 W CA -0.475 56.938 57.345 0.113 0.000 0.870 36 W CB 1.129 30.655 29.460 0.111 0.000 2.310 36 W HN 0.516 nan 8.180 nan 0.000 0.658 37 N N 1.604 119.912 118.700 -0.654 0.000 2.268 37 N HA 0.052 4.792 4.740 -0.000 0.000 0.204 37 N C -0.350 175.116 175.510 -0.074 0.000 1.124 37 N CA 0.027 52.786 53.050 -0.485 0.000 0.838 37 N CB -0.095 37.972 38.487 -0.700 0.000 0.994 37 N HN 0.154 nan 8.380 nan 0.000 0.489 38 R N 0.478 121.000 120.500 0.036 0.000 2.423 38 R HA 0.322 4.662 4.340 -0.000 0.000 0.293 38 R C 0.369 176.691 176.300 0.036 0.000 1.196 38 R CA -0.399 55.762 56.100 0.102 0.000 1.262 38 R CB 0.244 30.605 30.300 0.100 0.000 1.116 38 R HN -0.006 nan 8.270 nan 0.000 0.566 39 L N 1.544 122.761 121.223 -0.010 0.000 2.156 39 L HA 0.159 4.499 4.340 -0.000 0.000 0.208 39 L C 0.750 177.522 176.870 -0.165 0.000 1.095 39 L CA 1.280 56.021 54.840 -0.165 0.000 0.770 39 L CB -0.081 41.845 42.059 -0.223 0.000 0.914 39 L HN 0.504 nan 8.230 nan 0.000 0.439 40 A N -0.987 121.866 122.820 0.055 0.000 2.371 40 A HA 0.570 4.890 4.320 -0.000 0.000 0.311 40 A C -0.357 177.327 177.584 0.168 0.000 1.068 40 A CA -0.698 51.435 52.037 0.160 0.000 0.744 40 A CB 0.864 19.977 19.000 0.188 0.000 1.239 40 A HN 0.014 nan 8.150 nan 0.000 0.435 41 K N 2.311 122.809 120.400 0.164 0.000 2.154 41 K HA 0.317 4.637 4.320 -0.000 0.000 0.264 41 K C -1.823 174.909 176.600 0.220 0.000 1.008 41 K CA -1.752 54.619 56.287 0.139 0.000 0.937 41 K CB 0.952 33.505 32.500 0.087 0.000 1.002 41 K HN 0.307 nan 8.250 nan 0.000 0.469 42 P HA -0.230 nan 4.420 nan 0.000 0.218 42 P C -0.039 177.245 177.300 -0.028 0.000 1.150 42 P CA 1.482 64.584 63.100 0.003 0.000 0.841 42 P CB 0.034 31.712 31.700 -0.038 0.000 0.784 43 D N -1.846 118.586 120.400 0.053 0.000 2.325 43 D HA 0.207 4.846 4.640 -0.000 0.000 0.234 43 D C 0.206 176.571 176.300 0.108 0.000 1.122 43 D CA -0.332 53.696 54.000 0.046 0.000 0.850 43 D CB -0.543 40.273 40.800 0.027 0.000 0.921 43 D HN 0.048 nan 8.370 nan 0.000 0.513 44 A N 1.539 124.498 122.820 0.232 0.000 2.328 44 A HA 0.508 4.828 4.320 -0.000 0.000 0.284 44 A C -2.158 175.551 177.584 0.208 0.000 1.160 44 A CA -1.435 50.720 52.037 0.197 0.000 0.818 44 A CB 0.430 19.540 19.000 0.183 0.000 1.087 44 A HN 0.121 nan 8.150 nan 0.000 0.504 45 P HA 0.439 nan 4.420 nan 0.000 0.269 45 P C 0.459 177.704 177.300 -0.093 0.000 1.215 45 P CA 1.118 64.211 63.100 -0.011 0.000 0.780 45 P CB 0.786 32.447 31.700 -0.064 0.000 0.898 46 G N 1.457 110.215 108.800 -0.069 0.000 2.541 46 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.686 46 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.686 46 G C -1.272 173.613 174.900 -0.024 0.000 1.286 46 G CA -0.864 44.161 45.100 -0.125 0.000 0.894 46 G HN 0.568 nan 8.290 nan 0.000 0.575 47 E N 0.935 121.096 120.200 -0.065 0.000 2.180 47 E HA 0.265 4.615 4.350 -0.000 0.000 0.283 47 E C 0.037 176.646 176.600 0.015 0.000 1.061 47 E CA -0.444 55.962 56.400 0.009 0.000 0.861 47 E CB 0.545 30.228 29.700 -0.027 0.000 1.056 47 E HN 0.492 nan 8.360 nan 0.000 0.407 48 H N 3.624 122.687 119.070 -0.011 0.000 2.803 48 H HA 0.223 4.779 4.556 -0.000 0.000 0.330 48 H C 0.355 175.714 175.328 0.051 0.000 1.057 48 H CA 0.049 56.115 56.048 0.030 0.000 1.458 48 H CB 0.614 30.401 29.762 0.042 0.000 1.470 48 H HN 0.528 nan 8.280 nan 0.000 0.560 49 I N 0.942 121.596 120.570 0.138 0.000 2.969 49 I HA 0.429 4.599 4.170 -0.000 0.000 0.307 49 I C -1.578 174.628 176.117 0.147 0.000 1.149 49 I CA -1.360 60.033 61.300 0.154 0.000 1.008 49 I CB 2.504 40.636 38.000 0.220 0.000 1.232 49 I HN 0.292 nan 8.210 nan 0.000 0.435 50 L N 4.485 125.783 121.223 0.125 0.000 2.329 50 L HA 0.691 5.031 4.340 -0.000 0.000 0.279 50 L C -1.589 175.336 176.870 0.091 0.000 1.014 50 L CA -0.273 54.589 54.840 0.037 0.000 0.814 50 L CB 1.653 43.716 42.059 0.006 0.000 1.257 50 L HN 0.642 nan 8.230 nan 0.000 0.424 51 L N 6.277 127.535 121.223 0.058 0.000 2.346 51 L HA 0.701 5.041 4.340 -0.000 0.000 0.274 51 L C -1.055 175.780 176.870 -0.059 0.000 1.007 51 L CA -0.974 53.954 54.840 0.147 0.000 0.818 51 L CB 1.892 44.144 42.059 0.322 0.000 1.284 51 L HN 0.601 nan 8.230 nan 0.000 0.424 52 L N 0.615 121.639 121.223 -0.331 0.000 2.556 52 L HA 1.028 5.368 4.340 -0.000 0.000 0.257 52 L C -0.838 175.365 176.870 -1.112 0.000 0.955 52 L CA -0.309 54.064 54.840 -0.779 0.000 0.850 52 L CB 1.216 43.048 42.059 -0.377 0.000 1.398 52 L HN 0.649 nan 8.230 nan 0.000 0.412 53 G N 1.187 109.006 108.800 -1.635 0.000 2.559 53 G HA2 0.572 4.532 3.960 -0.000 0.000 0.291 53 G HA3 0.572 4.532 3.960 -0.000 0.000 0.291 53 G C -2.059 172.363 174.900 -0.797 0.000 1.424 53 G CA -0.547 43.915 45.100 -1.064 0.000 0.786 53 G HN 0.761 nan 8.290 nan 0.000 0.485 54 Q N -1.054 118.560 119.800 -0.311 0.000 2.413 54 Q HA 0.683 5.023 4.340 -0.000 0.000 0.276 54 Q C -1.110 174.805 176.000 -0.141 0.000 1.099 54 Q CA -0.951 54.718 55.803 -0.223 0.000 0.814 54 Q CB 3.284 31.846 28.738 -0.294 0.000 1.379 54 Q HN 0.377 nan 8.270 nan 0.000 0.436 55 V N 2.019 121.810 119.914 -0.205 0.000 2.540 55 V HA 0.439 4.559 4.120 -0.000 0.000 0.302 55 V C -1.368 174.537 176.094 -0.314 0.000 1.035 55 V CA -0.752 61.496 62.300 -0.087 0.000 0.873 55 V CB 0.890 32.767 31.823 0.091 0.000 0.992 55 V HN 0.625 nan 8.190 nan 0.000 0.428 56 Y N 2.430 122.771 120.300 0.067 0.000 2.429 56 Y HA 0.545 5.095 4.550 -0.001 0.000 0.342 56 Y C 0.362 176.289 175.900 0.045 0.000 1.004 56 Y CA -1.121 57.008 58.100 0.049 0.000 1.075 56 Y CB 1.472 39.938 38.460 0.011 0.000 1.214 56 Y HN 0.831 nan 8.280 nan 0.000 0.455 57 D N 0.035 120.547 120.400 0.187 0.000 2.451 57 D HA 0.198 4.838 4.640 -0.000 0.000 0.259 57 D C 1.394 177.740 176.300 0.077 0.000 1.201 57 D CA -0.533 53.535 54.000 0.113 0.000 1.028 57 D CB 0.532 41.392 40.800 0.100 0.000 1.095 57 D HN 0.658 nan 8.370 nan 0.000 0.539 58 G N -0.955 107.868 108.800 0.037 0.000 2.586 58 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.215 58 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.215 58 G C 0.850 175.721 174.900 -0.048 0.000 1.128 58 G CA 0.144 45.246 45.100 0.003 0.000 0.774 58 G HN 0.452 nan 8.290 nan 0.000 0.543 59 N N 0.125 118.764 118.700 -0.102 0.000 2.236 59 N HA 0.130 4.870 4.740 -0.000 0.000 0.196 59 N C 1.552 176.795 175.510 -0.446 0.000 1.114 59 N CA 0.730 53.627 53.050 -0.256 0.000 0.859 59 N CB 0.606 38.945 38.487 -0.246 0.000 0.982 59 N HN 0.330 nan 8.380 nan 0.000 0.493 60 G N 0.770 109.428 108.800 -0.237 0.000 2.137 60 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.237 60 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.237 60 G C -0.455 174.455 174.900 0.016 0.000 1.002 60 G CA -0.026 44.993 45.100 -0.135 0.000 0.702 60 G HN 0.540 nan 8.290 nan 0.000 0.515 61 H N -0.885 118.311 119.070 0.211 0.000 2.472 61 H HA 0.603 5.159 4.556 -0.001 0.000 0.335 61 H C 0.999 176.418 175.328 0.153 0.000 1.136 61 H CA -1.072 55.082 56.048 0.178 0.000 1.264 61 H CB 1.195 31.015 29.762 0.097 0.000 1.486 61 H HN 0.177 nan 8.280 nan 0.000 0.517 62 L N 2.433 123.772 121.223 0.194 0.000 2.485 62 L HA 0.014 4.354 4.340 -0.000 0.000 0.275 62 L C -0.251 176.637 176.870 0.030 0.000 1.207 62 L CA -0.255 54.551 54.840 -0.056 0.000 0.855 62 L CB 0.460 42.490 42.059 -0.049 0.000 1.114 62 L HN 0.391 nan 8.230 nan 0.000 0.485 63 V N 5.138 125.047 119.914 -0.009 0.000 2.320 63 V HA 0.186 4.306 4.120 -0.000 0.000 0.265 63 V C 1.020 177.177 176.094 0.105 0.000 1.048 63 V CA -0.217 62.123 62.300 0.066 0.000 0.865 63 V CB 0.785 32.650 31.823 0.070 0.000 1.043 63 V HN 0.704 nan 8.190 nan 0.000 0.474 64 R N 2.037 122.625 120.500 0.147 0.000 2.310 64 R HA 0.064 4.403 4.340 -0.000 0.000 0.202 64 R C 0.276 176.809 176.300 0.387 0.000 0.933 64 R CA 0.477 56.715 56.100 0.230 0.000 1.054 64 R CB 0.210 30.654 30.300 0.240 0.000 0.985 64 R HN 0.848 nan 8.270 nan 0.000 0.489 65 D N -0.598 120.008 120.400 0.344 0.000 2.623 65 D HA -0.006 4.633 4.640 -0.000 0.000 0.252 65 D C -0.107 176.412 176.300 0.365 0.000 1.294 65 D CA -0.422 53.863 54.000 0.475 0.000 0.824 65 D CB 0.129 41.112 40.800 0.305 0.000 1.070 65 D HN -0.065 nan 8.370 nan 0.000 0.487 66 S N -0.278 115.613 115.700 0.318 0.000 2.603 66 S HA 0.567 5.037 4.470 -0.000 0.000 0.268 66 S C -0.374 174.463 174.600 0.395 0.000 1.317 66 S CA -0.852 57.516 58.200 0.280 0.000 1.012 66 S CB 0.951 64.266 63.200 0.192 0.000 0.926 66 S HN 0.238 nan 8.310 nan 0.000 0.539 67 F N 1.515 121.579 119.950 0.189 0.000 2.547 67 F HA 0.731 5.258 4.527 -0.001 0.000 0.316 67 F C -1.912 173.998 175.800 0.183 0.000 1.121 67 F CA -1.196 56.919 58.000 0.192 0.000 0.911 67 F CB 1.163 40.237 39.000 0.124 0.000 1.179 67 F HN 0.544 nan 8.300 nan 0.000 0.443 68 L N 4.991 125.799 121.223 -0.692 0.000 2.381 68 L HA 0.555 4.895 4.340 -0.000 0.000 0.268 68 L C -0.927 175.476 176.870 -0.778 0.000 0.997 68 L CA -0.526 53.966 54.840 -0.580 0.000 0.818 68 L CB 2.317 44.008 42.059 -0.614 0.000 1.310 68 L HN 0.559 nan 8.230 nan 0.000 0.416 69 E N 1.461 121.427 120.200 -0.391 0.000 2.238 69 E HA 0.725 5.075 4.350 -0.000 0.000 0.267 69 E C -1.273 175.192 176.600 -0.225 0.000 0.887 69 E CA -0.865 55.328 56.400 -0.344 0.000 0.769 69 E CB 3.047 32.742 29.700 -0.009 0.000 1.187 69 E HN 0.403 nan 8.360 nan 0.000 0.416 70 V N -0.536 119.177 119.914 -0.335 0.000 2.914 70 V HA 0.668 4.788 4.120 -0.000 0.000 0.314 70 V C -1.129 175.046 176.094 0.135 0.000 1.084 70 V CA -0.866 61.374 62.300 -0.101 0.000 0.963 70 V CB 2.233 33.940 31.823 -0.192 0.000 1.025 70 V HN 0.825 nan 8.190 nan 0.000 0.432 71 W N 5.229 126.562 121.300 0.055 0.000 2.900 71 W HA 0.719 5.379 4.660 0.000 0.000 0.336 71 W C -1.561 175.101 176.519 0.238 0.000 1.064 71 W CA -0.472 57.002 57.345 0.215 0.000 1.237 71 W CB 2.166 31.795 29.460 0.281 0.000 1.391 71 W HN 1.046 nan 8.180 nan 0.000 0.468 72 Q N 3.755 123.473 119.800 -0.136 0.000 2.482 72 Q HA 0.728 5.068 4.340 -0.000 0.000 0.286 72 Q C -1.491 174.069 176.000 -0.732 0.000 1.007 72 Q CA -0.960 54.651 55.803 -0.320 0.000 0.801 72 Q CB 1.855 30.490 28.738 -0.171 0.000 1.455 72 Q HN 0.418 nan 8.270 nan 0.000 0.398 73 A N 1.307 123.434 122.820 -1.154 0.000 2.313 73 A HA 0.462 4.782 4.320 -0.000 0.000 0.261 73 A C -0.287 176.945 177.584 -0.588 0.000 1.090 73 A CA 0.112 51.464 52.037 -1.142 0.000 0.807 73 A CB 0.024 18.328 19.000 -1.159 0.000 1.055 73 A HN 0.869 nan 8.150 nan 0.000 0.492 74 D N -0.102 119.957 120.400 -0.569 0.000 2.414 74 D HA 0.393 5.033 4.640 -0.000 0.000 0.259 74 D C 1.130 177.057 176.300 -0.623 0.000 1.269 74 D CA 0.168 53.621 54.000 -0.911 0.000 1.028 74 D CB 0.189 40.478 40.800 -0.853 0.000 1.093 74 D HN 0.459 nan 8.370 nan 0.000 0.545 75 A N -0.263 122.190 122.820 -0.612 0.000 2.024 75 A HA -0.211 4.108 4.320 -0.000 0.000 0.220 75 A C 1.601 179.007 177.584 -0.296 0.000 1.164 75 A CA 1.227 53.027 52.037 -0.394 0.000 0.643 75 A CB -0.776 18.024 19.000 -0.333 0.000 0.806 75 A HN 0.539 nan 8.150 nan 0.000 0.451 76 N N -0.578 117.951 118.700 -0.285 0.000 2.461 76 N HA 0.135 4.875 4.740 -0.000 0.000 0.188 76 N C 1.051 176.443 175.510 -0.196 0.000 1.134 76 N CA 0.979 53.909 53.050 -0.201 0.000 0.878 76 N CB 0.113 38.505 38.487 -0.158 0.000 0.972 76 N HN 0.646 nan 8.380 nan 0.000 0.456 77 G N 0.846 109.488 108.800 -0.263 0.000 2.160 77 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.244 77 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.244 77 G C -0.391 174.360 174.900 -0.249 0.000 1.022 77 G CA -0.086 44.858 45.100 -0.260 0.000 0.741 77 G HN 0.415 nan 8.290 nan 0.000 0.508 78 E N -0.885 119.149 120.200 -0.277 0.000 2.199 78 E HA 0.518 4.868 4.350 -0.000 0.000 0.269 78 E C -0.881 175.570 176.600 -0.249 0.000 0.899 78 E CA -0.979 55.314 56.400 -0.179 0.000 0.772 78 E CB 1.276 30.927 29.700 -0.081 0.000 1.155 78 E HN 0.260 nan 8.360 nan 0.000 0.408 79 Y N 2.007 122.240 120.300 -0.112 0.000 2.404 79 Y HA 0.063 4.613 4.550 -0.000 0.000 0.344 79 Y C 0.312 176.191 175.900 -0.034 0.000 0.995 79 Y CA -0.421 57.564 58.100 -0.191 0.000 1.201 79 Y CB 0.825 39.161 38.460 -0.206 0.000 1.151 79 Y HN 0.221 nan 8.280 nan 0.000 0.517 80 Q N 3.935 123.800 119.800 0.109 0.000 2.490 80 Q HA 0.052 4.392 4.340 -0.000 0.000 0.226 80 Q C 0.346 176.514 176.000 0.279 0.000 1.132 80 Q CA -0.208 55.698 55.803 0.171 0.000 0.928 80 Q CB 0.603 29.448 28.738 0.178 0.000 1.299 80 Q HN 0.810 nan 8.270 nan 0.000 0.528 81 D N 0.392 121.006 120.400 0.358 0.000 2.277 81 D HA -0.064 4.576 4.640 -0.000 0.000 0.208 81 D C 0.259 176.731 176.300 0.287 0.000 0.962 81 D CA 0.182 54.452 54.000 0.450 0.000 0.865 81 D CB 0.236 41.277 40.800 0.402 0.000 0.939 81 D HN 0.268 nan 8.370 nan 0.000 0.510 82 A N 0.540 123.481 122.820 0.202 0.000 2.671 82 A HA 0.221 4.541 4.320 -0.000 0.000 0.306 82 A C -0.791 176.884 177.584 0.152 0.000 1.473 82 A CA -0.573 51.554 52.037 0.151 0.000 1.155 82 A CB -1.201 17.859 19.000 0.101 0.000 1.123 82 A HN 0.282 nan 8.150 nan 0.000 0.545 83 Y N 3.368 123.722 120.300 0.090 0.000 2.544 83 Y HA 0.249 4.799 4.550 -0.000 0.000 0.330 83 Y C 0.336 176.275 175.900 0.065 0.000 1.136 83 Y CA 1.065 59.218 58.100 0.088 0.000 1.417 83 Y CB 0.289 38.798 38.460 0.082 0.000 1.229 83 Y HN 0.719 nan 8.280 nan 0.000 0.532 84 N N 5.692 124.194 118.700 -0.330 0.000 2.554 84 N HA 0.079 4.819 4.740 -0.000 0.000 0.271 84 N C -0.233 175.116 175.510 -0.269 0.000 1.081 84 N CA -0.472 52.485 53.050 -0.154 0.000 0.994 84 N CB 1.077 39.535 38.487 -0.049 0.000 1.641 84 N HN 0.814 nan 8.380 nan 0.000 0.511 85 L N 2.019 123.174 121.223 -0.113 0.000 2.265 85 L HA -0.077 4.263 4.340 -0.000 0.000 0.215 85 L C 1.625 178.465 176.870 -0.049 0.000 1.117 85 L CA 1.205 56.006 54.840 -0.064 0.000 0.782 85 L CB 0.013 42.100 42.059 0.046 0.000 0.914 85 L HN 0.626 nan 8.230 nan 0.000 0.441 86 E N -0.373 119.804 120.200 -0.038 0.000 2.208 86 E HA -0.072 4.278 4.350 -0.000 0.000 0.193 86 E C 0.385 176.969 176.600 -0.025 0.000 0.988 86 E CA -0.093 56.297 56.400 -0.017 0.000 0.828 86 E CB 0.079 29.778 29.700 -0.002 0.000 0.763 86 E HN 0.438 nan 8.360 nan 0.000 0.478 87 N N 0.447 119.112 118.700 -0.058 0.000 2.395 87 N HA -0.049 4.690 4.740 -0.000 0.000 0.246 87 N C 0.398 175.899 175.510 -0.016 0.000 1.246 87 N CA 0.356 53.379 53.050 -0.044 0.000 0.879 87 N CB 0.834 39.265 38.487 -0.093 0.000 1.098 87 N HN 0.069 nan 8.380 nan 0.000 0.444 88 A N 1.267 124.109 122.820 0.037 0.000 2.067 88 A HA 0.067 4.386 4.320 -0.000 0.000 0.217 88 A C 0.191 177.865 177.584 0.151 0.000 1.156 88 A CA 0.782 52.868 52.037 0.081 0.000 0.683 88 A CB -0.187 18.864 19.000 0.086 0.000 0.808 88 A HN 0.574 nan 8.150 nan 0.000 0.455 89 F N -0.237 119.685 119.950 -0.046 0.000 2.605 89 F HA 0.466 4.993 4.527 -0.000 0.000 0.320 89 F C -1.652 174.105 175.800 -0.071 0.000 1.159 89 F CA -1.173 56.789 58.000 -0.063 0.000 0.999 89 F CB 1.290 40.239 39.000 -0.084 0.000 1.258 89 F HN -0.078 nan 8.300 nan 0.000 0.464 90 N N 3.400 121.538 118.700 -0.936 0.000 2.321 90 N HA 0.230 4.969 4.740 -0.000 0.000 0.299 90 N C -0.034 174.895 175.510 -0.969 0.000 1.048 90 N CA -0.330 52.330 53.050 -0.650 0.000 0.836 90 N CB 2.237 40.442 38.487 -0.470 0.000 1.269 90 N HN 0.603 nan 8.380 nan 0.000 0.486 91 S N 0.825 116.291 115.700 -0.389 0.000 2.489 91 S HA 0.076 4.546 4.470 -0.000 0.000 0.228 91 S C 0.181 174.860 174.600 0.131 0.000 0.995 91 S CA 0.437 58.498 58.200 -0.230 0.000 0.934 91 S CB -0.047 62.962 63.200 -0.319 0.000 0.771 91 S HN 0.498 nan 8.310 nan 0.000 0.522 92 F N 0.726 120.832 119.950 0.260 0.000 2.480 92 F HA 0.686 5.213 4.527 -0.001 0.000 0.329 92 F C 0.301 176.243 175.800 0.236 0.000 1.091 92 F CA -0.375 57.861 58.000 0.394 0.000 0.972 92 F CB 1.420 40.700 39.000 0.466 0.000 1.150 92 F HN 0.010 nan 8.300 nan 0.000 0.467 93 G N 4.273 112.617 108.800 -0.760 0.000 2.608 93 G HA2 0.634 4.594 3.960 -0.000 0.000 0.291 93 G HA3 0.634 4.594 3.960 -0.000 0.000 0.291 93 G C -1.962 172.459 174.900 -0.799 0.000 1.425 93 G CA -1.078 43.701 45.100 -0.536 0.000 0.787 93 G HN 0.691 nan 8.290 nan 0.000 0.484 94 R N -0.885 119.316 120.500 -0.498 0.000 2.771 94 R HA 0.817 5.156 4.340 -0.000 0.000 0.274 94 R C -1.176 174.629 176.300 -0.825 0.000 0.987 94 R CA -0.699 55.100 56.100 -0.502 0.000 0.908 94 R CB 2.610 32.911 30.300 0.002 0.000 1.213 94 R HN 0.637 nan 8.270 nan 0.000 0.468 95 T N -0.232 113.840 114.554 -0.803 0.000 2.792 95 T HA 0.811 5.160 4.350 -0.000 0.000 0.303 95 T C -1.907 172.648 174.700 -0.242 0.000 1.310 95 T CA -0.369 61.229 62.100 -0.837 0.000 1.007 95 T CB 1.857 70.384 68.868 -0.568 0.000 1.335 95 T HN 0.710 nan 8.240 nan 0.000 0.504 96 A N 1.080 123.952 122.820 0.087 0.000 2.606 96 A HA 0.765 5.085 4.320 -0.000 0.000 0.293 96 A C -0.241 177.502 177.584 0.266 0.000 1.082 96 A CA -0.442 51.786 52.037 0.318 0.000 0.685 96 A CB 1.174 20.528 19.000 0.589 0.000 1.284 96 A HN 1.103 nan 8.150 nan 0.000 0.408 97 T N -0.116 114.589 114.554 0.252 0.000 2.856 97 T HA 0.545 4.894 4.350 -0.000 0.000 0.292 97 T C 0.515 175.211 174.700 -0.008 0.000 0.980 97 T CA 0.317 62.527 62.100 0.184 0.000 1.091 97 T CB 0.529 69.526 68.868 0.215 0.000 0.936 97 T HN 1.541 nan 8.240 nan 0.000 0.503 98 T N 1.367 115.901 114.554 -0.033 0.000 2.916 98 T HA 0.169 4.519 4.350 -0.000 0.000 0.303 98 T C 0.728 175.398 174.700 -0.050 0.000 1.025 98 T CA -0.655 61.359 62.100 -0.143 0.000 1.142 98 T CB -0.100 68.742 68.868 -0.043 0.000 0.947 98 T HN 0.440 nan 8.240 nan 0.000 0.544 99 F N 1.502 121.479 119.950 0.045 0.000 2.333 99 F HA 0.007 4.533 4.527 -0.000 0.000 0.300 99 F C 2.085 177.908 175.800 0.039 0.000 1.083 99 F CA 0.555 58.584 58.000 0.049 0.000 1.395 99 F CB -0.710 38.318 39.000 0.048 0.000 1.056 99 F HN 0.723 nan 8.300 nan 0.000 0.529 100 D N 0.468 120.963 120.400 0.158 0.000 2.306 100 D HA 0.006 4.646 4.640 -0.000 0.000 0.239 100 D C 2.204 178.546 176.300 0.069 0.000 1.105 100 D CA 0.928 54.990 54.000 0.102 0.000 0.950 100 D CB -0.977 39.868 40.800 0.075 0.000 1.036 100 D HN 0.131 nan 8.370 nan 0.000 0.428 101 A N 0.110 122.955 122.820 0.042 0.000 1.969 101 A HA 0.248 4.568 4.320 -0.000 0.000 0.218 101 A C 2.013 179.603 177.584 0.011 0.000 1.169 101 A CA 2.175 54.226 52.037 0.022 0.000 0.635 101 A CB -1.108 17.896 19.000 0.007 0.000 0.810 101 A HN 0.903 nan 8.150 nan 0.000 0.445 102 G N -0.897 107.917 108.800 0.024 0.000 2.176 102 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.252 102 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.252 102 G C -0.106 174.786 174.900 -0.013 0.000 1.024 102 G CA 0.585 45.699 45.100 0.023 0.000 0.755 102 G HN 0.775 nan 8.290 nan 0.000 0.507 103 E N 0.036 120.224 120.200 -0.021 0.000 2.183 103 E HA 0.614 4.964 4.350 -0.000 0.000 0.271 103 E C 0.579 177.172 176.600 -0.010 0.000 0.919 103 E CA -1.401 54.942 56.400 -0.096 0.000 0.781 103 E CB 0.965 30.590 29.700 -0.124 0.000 1.140 103 E HN 0.427 nan 8.360 nan 0.000 0.402 104 W N 2.923 124.214 121.300 -0.016 0.000 2.570 104 W HA 0.646 5.306 4.660 -0.000 0.000 0.337 104 W C -1.009 175.480 176.519 -0.050 0.000 1.067 104 W CA -0.905 56.421 57.345 -0.031 0.000 1.229 104 W CB 0.885 30.321 29.460 -0.041 0.000 1.355 104 W HN 0.542 nan 8.180 nan 0.000 0.555 105 T N 0.266 114.995 114.554 0.292 0.000 2.896 105 T HA 0.763 5.113 4.350 -0.000 0.000 0.297 105 T C -1.678 173.079 174.700 0.096 0.000 1.108 105 T CA -0.828 61.343 62.100 0.119 0.000 1.004 105 T CB 2.415 71.259 68.868 -0.039 0.000 1.159 105 T HN 0.592 nan 8.240 nan 0.000 0.499 106 L N 1.091 122.276 121.223 -0.063 0.000 2.505 106 L HA 0.529 4.869 4.340 -0.000 0.000 0.259 106 L C -1.452 175.205 176.870 -0.355 0.000 0.952 106 L CA -0.536 54.220 54.840 -0.139 0.000 0.840 106 L CB 2.184 44.266 42.059 0.037 0.000 1.358 106 L HN 0.870 nan 8.230 nan 0.000 0.409 107 H N 2.944 122.038 119.070 0.040 0.000 2.638 107 H HA 0.550 5.106 4.556 -0.000 0.000 0.317 107 H C -0.636 174.726 175.328 0.058 0.000 1.006 107 H CA -0.261 55.828 56.048 0.069 0.000 1.222 107 H CB 1.886 31.692 29.762 0.073 0.000 1.419 107 H HN 0.652 nan 8.280 nan 0.000 0.489 108 T N 1.599 116.228 114.554 0.126 0.000 2.587 108 T HA 0.495 4.845 4.350 -0.000 0.000 0.282 108 T C -1.018 173.677 174.700 -0.008 0.000 1.018 108 T CA -0.376 61.785 62.100 0.103 0.000 1.120 108 T CB 1.140 70.073 68.868 0.109 0.000 1.538 108 T HN 0.359 nan 8.240 nan 0.000 0.480 109 V N 0.299 120.188 119.914 -0.042 0.000 2.914 109 V HA 0.734 4.853 4.120 -0.000 0.000 0.314 109 V C -0.408 175.573 176.094 -0.188 0.000 1.084 109 V CA -1.065 61.106 62.300 -0.216 0.000 0.963 109 V CB 1.599 33.174 31.823 -0.413 0.000 1.025 109 V HN 0.939 nan 8.190 nan 0.000 0.432 110 K N 4.655 124.909 120.400 -0.245 0.000 2.416 110 K HA 0.352 4.671 4.320 -0.000 0.000 0.283 110 K C -2.270 174.112 176.600 -0.363 0.000 1.037 110 K CA -1.399 54.649 56.287 -0.399 0.000 0.995 110 K CB 0.756 32.940 32.500 -0.527 0.000 0.938 110 K HN 0.714 nan 8.250 nan 0.000 0.475 111 P HA 0.076 nan 4.420 nan 0.000 0.274 111 P C -0.174 176.940 177.300 -0.309 0.000 1.231 111 P CA -0.375 62.524 63.100 -0.336 0.000 0.790 111 P CB 1.017 32.529 31.700 -0.312 0.000 0.951 112 G N 1.095 109.703 108.800 -0.319 0.000 2.599 112 G HA2 0.352 4.312 3.960 -0.000 0.000 0.264 112 G HA3 0.352 4.312 3.960 -0.000 0.000 0.264 112 G C -0.384 174.393 174.900 -0.205 0.000 1.200 112 G CA -0.569 44.387 45.100 -0.241 0.000 0.896 112 G HN 0.369 nan 8.290 nan 0.000 0.536 113 V N -0.017 119.821 119.914 -0.128 0.000 2.686 113 V HA 0.406 4.526 4.120 -0.000 0.000 0.295 113 V C 0.622 176.681 176.094 -0.058 0.000 1.055 113 V CA -0.177 62.085 62.300 -0.064 0.000 1.050 113 V CB 1.044 32.851 31.823 -0.027 0.000 0.984 113 V HN 0.749 nan 8.190 nan 0.000 0.482 114 V N 2.050 121.963 119.914 -0.001 0.000 2.962 114 V HA 0.718 4.837 4.120 -0.000 0.000 0.313 114 V C -0.530 175.605 176.094 0.069 0.000 1.099 114 V CA -1.117 61.206 62.300 0.038 0.000 0.971 114 V CB 2.267 34.146 31.823 0.092 0.000 1.028 114 V HN 0.706 nan 8.190 nan 0.000 0.430 115 N N 3.053 121.786 118.700 0.055 0.000 2.508 115 N HA 0.391 5.130 4.740 -0.000 0.000 0.285 115 N C -0.192 175.343 175.510 0.043 0.000 1.144 115 N CA -0.365 52.710 53.050 0.042 0.000 0.978 115 N CB 1.174 39.677 38.487 0.026 0.000 1.180 115 N HN 1.041 nan 8.380 nan 0.000 0.484 116 N N -0.271 118.443 118.700 0.022 0.000 2.366 116 N HA 0.186 4.926 4.740 -0.000 0.000 0.277 116 N C 0.783 176.294 175.510 0.001 0.000 1.275 116 N CA -0.271 52.780 53.050 0.001 0.000 0.964 116 N CB -0.100 38.375 38.487 -0.020 0.000 1.167 116 N HN 0.417 nan 8.380 nan 0.000 0.568 117 A N -0.373 122.441 122.820 -0.011 0.000 1.940 117 A HA -0.000 4.320 4.320 -0.000 0.000 0.219 117 A C 1.928 179.511 177.584 -0.002 0.000 1.176 117 A CA 2.157 54.190 52.037 -0.006 0.000 0.631 117 A CB -1.421 17.573 19.000 -0.011 0.000 0.814 117 A HN 0.911 nan 8.150 nan 0.000 0.446 118 A N -1.505 121.312 122.820 -0.004 0.000 2.265 118 A HA 0.414 4.733 4.320 -0.000 0.000 0.213 118 A C 1.746 179.331 177.584 0.002 0.000 1.255 118 A CA 1.102 53.138 52.037 -0.002 0.000 0.862 118 A CB -1.340 17.658 19.000 -0.004 0.000 0.852 118 A HN 1.919 nan 8.150 nan 0.000 0.484 119 G N -1.536 107.266 108.800 0.005 0.000 2.168 119 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.263 119 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.263 119 G C 0.215 175.120 174.900 0.008 0.000 0.977 119 G CA 0.349 45.453 45.100 0.007 0.000 0.659 119 G HN 0.895 nan 8.290 nan 0.000 0.533 120 V N 2.383 122.300 119.914 0.006 0.000 2.498 120 V HA 0.460 4.580 4.120 -0.000 0.000 0.279 120 V C -1.323 174.781 176.094 0.016 0.000 1.048 120 V CA -1.639 60.666 62.300 0.008 0.000 0.967 120 V CB 1.410 33.235 31.823 0.003 0.000 0.988 120 V HN 0.182 nan 8.190 nan 0.000 0.473 121 P HA 0.233 nan 4.420 nan 0.000 0.271 121 P C -0.667 176.663 177.300 0.049 0.000 1.216 121 P CA -0.079 63.042 63.100 0.034 0.000 0.776 121 P CB 0.636 32.352 31.700 0.026 0.000 0.881 122 M N 1.603 121.251 119.600 0.080 0.000 2.423 122 M HA 0.519 4.999 4.480 -0.000 0.000 0.335 122 M C 0.664 177.077 176.300 0.189 0.000 1.177 122 M CA -0.920 54.452 55.300 0.120 0.000 1.038 122 M CB 1.911 34.576 32.600 0.108 0.000 1.641 122 M HN 0.321 nan 8.290 nan 0.000 0.455 123 A N 2.702 125.688 122.820 0.277 0.000 2.429 123 A HA 0.409 4.729 4.320 -0.000 0.000 0.242 123 A C -2.457 175.319 177.584 0.319 0.000 1.088 123 A CA -0.981 51.242 52.037 0.311 0.000 0.784 123 A CB -0.847 18.400 19.000 0.411 0.000 1.038 123 A HN 0.449 nan 8.150 nan 0.000 0.501 124 P HA 0.198 nan 4.420 nan 0.000 0.265 124 P C -0.617 176.744 177.300 0.102 0.000 1.193 124 P CA 0.860 64.022 63.100 0.103 0.000 0.765 124 P CB 0.351 32.096 31.700 0.074 0.000 0.823 125 H N 1.415 120.389 119.070 -0.160 0.000 3.014 125 H HA 0.531 5.086 4.556 -0.000 0.000 0.337 125 H C -1.494 173.677 175.328 -0.260 0.000 1.320 125 H CA -0.988 54.792 56.048 -0.446 0.000 1.128 125 H CB 0.658 29.864 29.762 -0.927 0.000 1.862 125 H HN 0.167 nan 8.280 nan 0.000 0.536 126 I N 2.001 122.402 120.570 -0.283 0.000 2.406 126 I HA 0.177 4.347 4.170 -0.000 0.000 0.290 126 I C -0.366 175.742 176.117 -0.014 0.000 0.999 126 I CA -0.827 60.377 61.300 -0.161 0.000 1.124 126 I CB 1.690 39.593 38.000 -0.162 0.000 1.289 126 I HN 0.380 nan 8.210 nan 0.000 0.441 127 N N 7.392 126.173 118.700 0.135 0.000 2.472 127 N HA 0.522 5.261 4.740 -0.000 0.000 0.277 127 N C -0.761 174.876 175.510 0.211 0.000 1.081 127 N CA -0.049 53.148 53.050 0.246 0.000 0.973 127 N CB 2.022 40.730 38.487 0.368 0.000 1.105 127 N HN 0.426 nan 8.380 nan 0.000 0.470 128 I N 0.737 121.443 120.570 0.227 0.000 2.608 128 I HA 0.229 4.399 4.170 -0.000 0.000 0.295 128 I C -0.223 176.042 176.117 0.246 0.000 1.049 128 I CA -0.558 60.838 61.300 0.159 0.000 1.063 128 I CB 2.005 40.069 38.000 0.107 0.000 1.248 128 I HN 0.225 nan 8.210 nan 0.000 0.424 129 S N 5.577 121.369 115.700 0.153 0.000 2.502 129 S HA 0.666 5.136 4.470 -0.000 0.000 0.304 129 S C -1.015 173.521 174.600 -0.107 0.000 1.097 129 S CA -0.465 57.777 58.200 0.070 0.000 1.045 129 S CB 1.906 65.225 63.200 0.200 0.000 1.019 129 S HN 0.398 nan 8.310 nan 0.000 0.481 130 L N 3.664 124.708 121.223 -0.299 0.000 2.362 130 L HA 0.794 5.134 4.340 -0.000 0.000 0.275 130 L C -1.971 174.659 176.870 -0.400 0.000 0.998 130 L CA -0.267 54.448 54.840 -0.209 0.000 0.820 130 L CB 0.711 42.711 42.059 -0.097 0.000 1.270 130 L HN 0.559 nan 8.230 nan 0.000 0.415 131 F N 4.217 124.216 119.950 0.081 0.000 2.540 131 F HA 0.925 5.452 4.527 -0.001 0.000 0.317 131 F C 0.204 176.066 175.800 0.104 0.000 1.104 131 F CA -0.130 57.943 58.000 0.120 0.000 0.913 131 F CB 2.218 41.369 39.000 0.251 0.000 1.170 131 F HN 0.764 nan 8.300 nan 0.000 0.450 132 A N 2.079 125.020 122.820 0.202 0.000 2.567 132 A HA 0.642 4.962 4.320 -0.000 0.000 0.291 132 A C -1.158 176.455 177.584 0.048 0.000 1.048 132 A CA -1.289 50.819 52.037 0.117 0.000 0.661 132 A CB 1.291 20.352 19.000 0.101 0.000 1.288 132 A HN 0.838 nan 8.150 nan 0.000 0.424 133 R N 0.546 121.050 120.500 0.006 0.000 2.623 133 R HA 0.458 4.798 4.340 -0.000 0.000 0.271 133 R C 0.989 177.281 176.300 -0.013 0.000 1.043 133 R CA 0.601 56.683 56.100 -0.030 0.000 1.083 133 R CB 0.127 30.383 30.300 -0.073 0.000 0.974 133 R HN 2.476 nan 8.270 nan 0.000 0.436 134 G N 2.079 110.868 108.800 -0.020 0.000 2.241 134 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.244 134 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.244 134 G C 0.133 175.015 174.900 -0.031 0.000 0.998 134 G CA 0.064 45.152 45.100 -0.020 0.000 0.621 134 G HN 0.587 nan 8.290 nan 0.000 0.519 135 I N 1.970 122.523 120.570 -0.030 0.000 2.307 135 I HA 0.279 4.449 4.170 -0.000 0.000 0.289 135 I C 0.889 176.984 176.117 -0.038 0.000 1.021 135 I CA -0.947 60.317 61.300 -0.060 0.000 1.224 135 I CB 1.289 39.238 38.000 -0.084 0.000 1.376 135 I HN -0.053 nan 8.210 nan 0.000 0.470 136 N N 5.441 124.108 118.700 -0.055 0.000 2.216 136 N HA 0.088 4.827 4.740 -0.000 0.000 0.183 136 N C 0.241 175.738 175.510 -0.022 0.000 1.017 136 N CA 1.174 54.205 53.050 -0.032 0.000 0.861 136 N CB 0.712 39.176 38.487 -0.038 0.000 0.986 136 N HN 0.552 nan 8.380 nan 0.000 0.428 137 I N 1.472 121.992 120.570 -0.083 0.000 2.569 137 I HA 0.092 4.262 4.170 -0.000 0.000 0.290 137 I C -0.388 175.554 176.117 -0.291 0.000 1.088 137 I CA -0.911 60.315 61.300 -0.123 0.000 1.047 137 I CB 1.443 39.343 38.000 -0.167 0.000 1.237 137 I HN 0.126 nan 8.210 nan 0.000 0.421 138 H N 6.671 125.524 119.070 -0.361 0.000 2.948 138 H HA 0.194 4.749 4.556 -0.001 0.000 0.351 138 H C -1.342 173.574 175.328 -0.687 0.000 1.079 138 H CA -0.151 55.475 56.048 -0.704 0.000 1.407 138 H CB 0.396 29.278 29.762 -1.467 0.000 1.373 138 H HN 0.486 nan 8.280 nan 0.000 0.605 139 L N 3.265 124.102 121.223 -0.644 0.000 2.309 139 L HA 0.243 4.583 4.340 -0.000 0.000 0.282 139 L C 0.400 177.058 176.870 -0.354 0.000 1.036 139 L CA -0.701 53.779 54.840 -0.600 0.000 0.806 139 L CB 1.021 42.547 42.059 -0.889 0.000 1.220 139 L HN 0.574 nan 8.230 nan 0.000 0.429 140 H N 1.143 120.247 119.070 0.058 0.000 2.458 140 H HA 0.506 5.061 4.556 -0.001 0.000 0.330 140 H C -0.390 175.224 175.328 0.477 0.000 1.111 140 H CA -0.196 56.031 56.048 0.298 0.000 1.245 140 H CB 2.235 32.247 29.762 0.417 0.000 1.456 140 H HN 0.526 nan 8.280 nan 0.000 0.488 141 T N 1.974 116.883 114.554 0.592 0.000 2.754 141 T HA 0.528 4.878 4.350 -0.000 0.000 0.296 141 T C -0.879 174.101 174.700 0.467 0.000 1.205 141 T CA -0.764 61.618 62.100 0.471 0.000 1.009 141 T CB 1.864 70.917 68.868 0.308 0.000 1.368 141 T HN 0.596 nan 8.240 nan 0.000 0.509 142 R N 1.112 121.853 120.500 0.402 0.000 2.686 142 R HA 0.618 4.958 4.340 -0.000 0.000 0.283 142 R C -1.297 174.915 176.300 -0.146 0.000 0.978 142 R CA -0.806 55.395 56.100 0.170 0.000 0.897 142 R CB 2.043 32.475 30.300 0.219 0.000 1.192 142 R HN 0.530 nan 8.270 nan 0.000 0.457 143 L N 3.425 124.353 121.223 -0.491 0.000 2.287 143 L HA 0.508 4.847 4.340 -0.000 0.000 0.287 143 L C -1.495 174.891 176.870 -0.807 0.000 1.022 143 L CA -0.571 53.682 54.840 -0.979 0.000 0.814 143 L CB 0.598 41.971 42.059 -1.144 0.000 1.217 143 L HN 0.580 nan 8.230 nan 0.000 0.420 144 Y N 3.614 123.545 120.300 -0.616 0.000 2.567 144 Y HA 0.535 5.085 4.550 -0.001 0.000 0.333 144 Y C -0.566 174.936 175.900 -0.662 0.000 1.106 144 Y CA -0.374 57.444 58.100 -0.469 0.000 1.157 144 Y CB 1.694 40.067 38.460 -0.145 0.000 1.277 144 Y HN 0.373 nan 8.280 nan 0.000 0.490 145 F N 1.086 121.033 119.950 -0.005 0.000 2.436 145 F HA 0.216 4.743 4.527 -0.000 0.000 0.340 145 F C 1.068 176.906 175.800 0.064 0.000 1.113 145 F CA -1.263 56.662 58.000 -0.125 0.000 1.022 145 F CB 0.921 39.691 39.000 -0.383 0.000 1.128 145 F HN 0.567 nan 8.300 nan 0.000 0.466 146 D N 0.594 121.179 120.400 0.308 0.000 2.182 146 D HA -0.231 4.408 4.640 -0.000 0.000 0.201 146 D C 0.871 177.303 176.300 0.220 0.000 0.986 146 D CA 1.452 55.595 54.000 0.239 0.000 0.847 146 D CB -0.590 40.339 40.800 0.215 0.000 0.942 146 D HN 0.582 nan 8.370 nan 0.000 0.467 147 D N -0.191 120.376 120.400 0.279 0.000 2.344 147 D HA -0.034 4.606 4.640 -0.000 0.000 0.242 147 D C 0.235 176.620 176.300 0.142 0.000 1.159 147 D CA -0.001 54.112 54.000 0.188 0.000 0.859 147 D CB -0.193 40.724 40.800 0.195 0.000 0.925 147 D HN 0.151 nan 8.370 nan 0.000 0.510 148 E N -0.059 120.235 120.200 0.157 0.000 3.157 148 E HA 0.302 4.651 4.350 -0.000 0.000 0.203 148 E C 1.221 177.882 176.600 0.101 0.000 0.982 148 E CA -0.260 56.214 56.400 0.124 0.000 1.217 148 E CB 0.878 30.677 29.700 0.166 0.000 1.123 148 E HN 0.271 nan 8.360 nan 0.000 0.457 149 A N 0.826 123.696 122.820 0.082 0.000 1.903 149 A HA -0.328 3.992 4.320 -0.000 0.000 0.219 149 A C 2.116 179.721 177.584 0.036 0.000 1.191 149 A CA 1.804 53.873 52.037 0.053 0.000 0.638 149 A CB -0.282 18.744 19.000 0.045 0.000 0.823 149 A HN 0.271 nan 8.150 nan 0.000 0.451 150 Q N -0.973 118.848 119.800 0.036 0.000 2.030 150 Q HA -0.120 4.220 4.340 -0.000 0.000 0.204 150 Q C 2.495 178.511 176.000 0.026 0.000 0.986 150 Q CA 1.727 57.545 55.803 0.025 0.000 0.843 150 Q CB -0.419 28.331 28.738 0.021 0.000 0.904 150 Q HN 0.707 nan 8.270 nan 0.000 0.420 151 A N 1.264 124.109 122.820 0.042 0.000 1.902 151 A HA -0.218 4.101 4.320 -0.000 0.000 0.217 151 A C 1.748 179.361 177.584 0.048 0.000 1.181 151 A CA 1.628 53.697 52.037 0.054 0.000 0.623 151 A CB -0.560 18.488 19.000 0.080 0.000 0.818 151 A HN 0.313 nan 8.150 nan 0.000 0.443 152 N N 0.755 119.480 118.700 0.042 0.000 2.149 152 N HA -0.127 4.613 4.740 -0.000 0.000 0.188 152 N C 1.815 177.283 175.510 -0.069 0.000 1.019 152 N CA 1.599 54.627 53.050 -0.037 0.000 0.857 152 N CB -0.668 37.791 38.487 -0.048 0.000 0.997 152 N HN 0.478 nan 8.380 nan 0.000 0.426 153 A N 1.021 123.824 122.820 -0.029 0.000 1.978 153 A HA -0.113 4.207 4.320 -0.000 0.000 0.220 153 A C 1.879 179.446 177.584 -0.028 0.000 1.170 153 A CA 1.384 53.403 52.037 -0.029 0.000 0.636 153 A CB -0.210 18.782 19.000 -0.012 0.000 0.810 153 A HN 0.259 nan 8.150 nan 0.000 0.448 154 K N -1.465 118.926 120.400 -0.016 0.000 2.358 154 K HA 0.133 4.452 4.320 -0.000 0.000 0.197 154 K C 0.041 176.635 176.600 -0.010 0.000 1.025 154 K CA -0.311 55.970 56.287 -0.010 0.000 1.104 154 K CB -0.037 32.465 32.500 0.003 0.000 0.855 154 K HN 0.422 nan 8.250 nan 0.000 0.531 155 C N 3.453 122.739 119.300 -0.023 0.000 2.648 155 C HA 0.099 4.559 4.460 -0.000 0.000 0.415 155 C C -0.952 174.020 174.990 -0.031 0.000 1.366 155 C CA -1.789 57.224 59.018 -0.010 0.000 1.756 155 C CB 0.446 28.175 27.740 -0.020 0.000 2.549 155 C HN 0.327 nan 8.230 nan 0.000 0.597 156 P HA -0.073 nan 4.420 nan 0.000 0.223 156 P C 1.406 178.679 177.300 -0.045 0.000 1.151 156 P CA 1.243 64.326 63.100 -0.028 0.000 0.787 156 P CB 0.063 31.749 31.700 -0.024 0.000 0.788 157 V N -0.324 119.555 119.914 -0.059 0.000 2.379 157 V HA -0.118 4.002 4.120 -0.000 0.000 0.243 157 V C 2.497 178.566 176.094 -0.042 0.000 1.035 157 V CA 1.009 63.252 62.300 -0.095 0.000 1.035 157 V CB -1.110 30.600 31.823 -0.187 0.000 0.673 157 V HN -0.006 nan 8.190 nan 0.000 0.457 158 L N 0.827 122.000 121.223 -0.084 0.000 2.083 158 L HA -0.104 4.236 4.340 -0.000 0.000 0.209 158 L C 2.075 178.907 176.870 -0.063 0.000 1.083 158 L CA 1.771 56.527 54.840 -0.141 0.000 0.752 158 L CB -1.135 40.681 42.059 -0.406 0.000 0.899 158 L HN 0.352 nan 8.230 nan 0.000 0.433 159 N N -0.758 117.909 118.700 -0.055 0.000 2.550 159 N HA -0.066 4.674 4.740 -0.000 0.000 0.186 159 N C 1.652 177.159 175.510 -0.005 0.000 1.110 159 N CA 0.574 53.606 53.050 -0.030 0.000 0.912 159 N CB 0.081 38.549 38.487 -0.030 0.000 0.968 159 N HN 0.394 nan 8.380 nan 0.000 0.448 160 L N 0.493 121.724 121.223 0.012 0.000 2.509 160 L HA 0.178 4.518 4.340 -0.000 0.000 0.222 160 L C 0.439 177.345 176.870 0.061 0.000 1.123 160 L CA 0.176 55.037 54.840 0.035 0.000 0.856 160 L CB 0.119 42.201 42.059 0.039 0.000 0.985 160 L HN -0.020 nan 8.230 nan 0.000 0.456 161 I N 0.202 120.810 120.570 0.063 0.000 2.363 161 I HA -0.014 4.156 4.170 -0.000 0.000 0.292 161 I C 1.315 177.446 176.117 0.023 0.000 1.075 161 I CA -0.095 61.240 61.300 0.059 0.000 1.333 161 I CB 0.869 38.904 38.000 0.057 0.000 1.415 161 I HN 0.159 nan 8.210 nan 0.000 0.502 162 E N 4.176 124.389 120.200 0.023 0.000 2.068 162 E HA -0.226 4.124 4.350 -0.000 0.000 0.207 162 E C 0.312 176.914 176.600 0.002 0.000 1.032 162 E CA 1.346 57.753 56.400 0.012 0.000 0.839 162 E CB 0.048 29.755 29.700 0.012 0.000 0.758 162 E HN 0.577 nan 8.360 nan 0.000 0.457 163 Q N 0.418 120.217 119.800 -0.003 0.000 2.349 163 Q HA 0.102 4.442 4.340 -0.000 0.000 0.254 163 Q C -1.745 174.246 176.000 -0.015 0.000 0.980 163 Q CA -1.861 53.936 55.803 -0.010 0.000 0.924 163 Q CB 1.132 29.863 28.738 -0.012 0.000 1.209 163 Q HN 0.073 nan 8.270 nan 0.000 0.445 164 P HA -0.253 nan 4.420 nan 0.000 0.218 164 P C 0.571 177.857 177.300 -0.023 0.000 1.154 164 P CA 1.610 64.698 63.100 -0.021 0.000 0.872 164 P CB 0.470 32.159 31.700 -0.017 0.000 0.790 165 Q N -0.336 119.451 119.800 -0.021 0.000 2.170 165 Q HA -0.101 4.239 4.340 -0.000 0.000 0.203 165 Q C 2.271 178.253 176.000 -0.030 0.000 0.976 165 Q CA 1.321 57.111 55.803 -0.023 0.000 0.858 165 Q CB -0.887 27.838 28.738 -0.021 0.000 0.907 165 Q HN 0.355 nan 8.270 nan 0.000 0.433 166 R N 0.409 120.889 120.500 -0.033 0.000 2.115 166 R HA 0.059 4.399 4.340 -0.000 0.000 0.226 166 R C 2.170 178.442 176.300 -0.048 0.000 1.100 166 R CA 0.861 56.933 56.100 -0.047 0.000 0.980 166 R CB -0.135 30.135 30.300 -0.050 0.000 0.875 166 R HN 0.270 nan 8.270 nan 0.000 0.445 167 R N 1.057 121.535 120.500 -0.038 0.000 2.096 167 R HA -0.132 4.207 4.340 -0.000 0.000 0.235 167 R C 1.941 178.222 176.300 -0.032 0.000 1.127 167 R CA 1.387 57.461 56.100 -0.044 0.000 0.968 167 R CB -0.166 30.096 30.300 -0.063 0.000 0.861 167 R HN 0.397 nan 8.270 nan 0.000 0.440 168 E N 0.123 120.311 120.200 -0.020 0.000 2.204 168 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 168 E C 1.903 178.522 176.600 0.031 0.000 0.990 168 E CA 1.629 58.032 56.400 0.005 0.000 0.821 168 E CB -0.217 29.483 29.700 -0.000 0.000 0.750 168 E HN 0.473 nan 8.360 nan 0.000 0.477 169 T N -0.448 114.110 114.554 0.006 0.000 2.929 169 T HA -0.092 4.258 4.350 -0.000 0.000 0.271 169 T C 1.732 176.513 174.700 0.135 0.000 1.085 169 T CA 0.718 62.819 62.100 0.001 0.000 1.125 169 T CB -0.175 68.640 68.868 -0.089 0.000 0.874 169 T HN 0.116 nan 8.240 nan 0.000 0.494 170 L N -0.088 121.243 121.223 0.181 0.000 2.592 170 L HA 0.435 4.775 4.340 -0.000 0.000 0.227 170 L C 0.385 177.441 176.870 0.310 0.000 1.127 170 L CA -0.086 54.965 54.840 0.351 0.000 0.884 170 L CB -0.109 42.100 42.059 0.250 0.000 1.065 170 L HN 0.270 nan 8.230 nan 0.000 0.457 171 I N 0.969 121.679 120.570 0.233 0.000 2.301 171 I HA 0.241 4.411 4.170 -0.000 0.000 0.292 171 I C 0.672 176.926 176.117 0.227 0.000 1.046 171 I CA -0.254 61.144 61.300 0.163 0.000 1.282 171 I CB 1.202 39.264 38.000 0.103 0.000 1.409 171 I HN -0.046 nan 8.210 nan 0.000 0.484 172 A N 5.379 128.286 122.820 0.145 0.000 2.401 172 A HA 0.621 4.940 4.320 -0.000 0.000 0.259 172 A C 0.381 178.161 177.584 0.327 0.000 1.103 172 A CA -0.524 51.663 52.037 0.251 0.000 0.789 172 A CB 0.225 19.257 19.000 0.053 0.000 1.035 172 A HN 0.718 nan 8.150 nan 0.000 0.491 173 K N 2.719 123.303 120.400 0.307 0.000 2.248 173 K HA 0.419 4.739 4.320 -0.000 0.000 0.281 173 K C 0.220 176.961 176.600 0.234 0.000 1.054 173 K CA -0.513 55.923 56.287 0.249 0.000 0.903 173 K CB 0.364 32.947 32.500 0.138 0.000 1.077 173 K HN 0.906 nan 8.250 nan 0.000 0.474 174 R N 1.381 121.980 120.500 0.166 0.000 2.537 174 R HA 0.391 4.731 4.340 -0.000 0.000 0.280 174 R C 0.056 176.261 176.300 -0.158 0.000 1.058 174 R CA 0.560 56.504 56.100 -0.259 0.000 1.057 174 R CB -0.233 29.898 30.300 -0.282 0.000 0.973 174 R HN 0.998 nan 8.270 nan 0.000 0.438 175 C N 0.637 119.805 119.300 -0.221 0.000 3.258 175 C HA 0.705 5.165 4.460 -0.000 0.000 0.376 175 C C -0.957 173.950 174.990 -0.139 0.000 1.869 175 C CA -0.997 57.947 59.018 -0.123 0.000 1.189 175 C CB 1.408 29.109 27.740 -0.065 0.000 2.230 175 C HN 0.881 nan 8.230 nan 0.000 0.432 176 E N -0.527 119.624 120.200 -0.081 0.000 2.331 176 E HA 0.711 5.061 4.350 -0.000 0.000 0.275 176 E C -1.913 174.666 176.600 -0.036 0.000 0.895 176 E CA -0.425 55.938 56.400 -0.060 0.000 0.753 176 E CB 2.316 31.987 29.700 -0.049 0.000 1.216 176 E HN 0.647 nan 8.360 nan 0.000 0.434 177 V N 4.603 124.504 119.914 -0.021 0.000 2.443 177 V HA 0.236 4.356 4.120 -0.000 0.000 0.293 177 V C -0.767 175.331 176.094 0.006 0.000 1.021 177 V CA -0.669 61.627 62.300 -0.006 0.000 0.848 177 V CB 1.637 33.457 31.823 -0.004 0.000 0.998 177 V HN 0.951 nan 8.190 nan 0.000 0.424 178 D N 4.296 124.699 120.400 0.005 0.000 2.697 178 D HA -0.192 4.448 4.640 -0.000 0.000 0.238 178 D C 1.256 177.559 176.300 0.005 0.000 1.152 178 D CA 1.192 55.197 54.000 0.008 0.000 0.666 178 D CB -0.653 40.157 40.800 0.017 0.000 1.037 178 D HN 1.393 nan 8.370 nan 0.000 0.423 179 G N 0.392 109.190 108.800 -0.003 0.000 2.258 179 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.274 179 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.274 179 G C 0.237 175.134 174.900 -0.005 0.000 1.021 179 G CA 1.297 46.393 45.100 -0.007 0.000 0.798 179 G HN 0.691 nan 8.290 nan 0.000 0.507 180 K N -0.097 120.302 120.400 -0.002 0.000 2.316 180 K HA 0.680 5.000 4.320 -0.000 0.000 0.251 180 K C 0.268 176.860 176.600 -0.014 0.000 0.934 180 K CA -0.446 55.845 56.287 0.007 0.000 0.802 180 K CB 1.183 33.704 32.500 0.034 0.000 1.171 180 K HN -0.028 nan 8.250 nan 0.000 0.426 181 T N 2.496 117.038 114.554 -0.019 0.000 2.817 181 T HA 0.464 4.814 4.350 -0.000 0.000 0.295 181 T C -0.465 174.200 174.700 -0.058 0.000 0.958 181 T CA 0.300 62.356 62.100 -0.072 0.000 1.157 181 T CB 0.388 69.218 68.868 -0.063 0.000 0.898 181 T HN 0.661 nan 8.240 nan 0.000 0.536 182 A N 3.460 126.193 122.820 -0.146 0.000 2.527 182 A HA 0.821 5.141 4.320 -0.000 0.000 0.293 182 A C -1.847 175.612 177.584 -0.208 0.000 1.117 182 A CA -0.877 51.116 52.037 -0.073 0.000 0.723 182 A CB 1.393 20.372 19.000 -0.034 0.000 1.313 182 A HN 0.733 nan 8.150 nan 0.000 0.411 183 Y N -0.324 120.025 120.300 0.081 0.000 2.457 183 Y HA 0.655 5.205 4.550 -0.000 0.000 0.343 183 Y C 0.150 176.087 175.900 0.062 0.000 0.994 183 Y CA -0.498 57.670 58.100 0.115 0.000 1.031 183 Y CB 2.116 40.703 38.460 0.211 0.000 1.246 183 Y HN 0.803 nan 8.280 nan 0.000 0.449 184 R N 3.027 123.660 120.500 0.221 0.000 2.338 184 R HA 0.601 4.940 4.340 -0.000 0.000 0.317 184 R C -2.088 174.354 176.300 0.236 0.000 0.968 184 R CA -0.503 55.663 56.100 0.110 0.000 0.849 184 R CB 0.677 30.998 30.300 0.034 0.000 1.128 184 R HN 0.656 nan 8.270 nan 0.000 0.448 185 F N 4.575 124.526 119.950 0.003 0.000 2.771 185 F HA 0.355 4.882 4.527 -0.001 0.000 0.365 185 F C -1.303 174.578 175.800 0.134 0.000 1.169 185 F CA -0.924 57.137 58.000 0.102 0.000 1.093 185 F CB 0.994 40.101 39.000 0.179 0.000 1.363 185 F HN 0.540 nan 8.300 nan 0.000 0.496 186 D N 5.761 126.022 120.400 -0.232 0.000 2.210 186 D HA 0.456 5.096 4.640 -0.000 0.000 0.249 186 D C -0.212 175.881 176.300 -0.346 0.000 1.062 186 D CA 0.220 54.132 54.000 -0.146 0.000 0.891 186 D CB 2.180 43.002 40.800 0.036 0.000 1.186 186 D HN 0.407 nan 8.370 nan 0.000 0.432 187 I N 1.954 122.460 120.570 -0.106 0.000 2.406 187 I HA 0.295 4.465 4.170 -0.000 0.000 0.290 187 I C 0.159 176.351 176.117 0.124 0.000 0.999 187 I CA -0.690 60.563 61.300 -0.077 0.000 1.124 187 I CB 1.404 39.437 38.000 0.055 0.000 1.289 187 I HN -0.044 nan 8.210 nan 0.000 0.441 188 R N 6.442 126.992 120.500 0.084 0.000 2.275 188 R HA 0.435 4.775 4.340 -0.000 0.000 0.326 188 R C 0.620 177.031 176.300 0.185 0.000 0.973 188 R CA -0.455 55.724 56.100 0.132 0.000 0.854 188 R CB 1.442 31.756 30.300 0.023 0.000 1.156 188 R HN 0.676 nan 8.270 nan 0.000 0.487 189 I N 0.762 121.470 120.570 0.231 0.000 2.394 189 I HA -0.190 3.980 4.170 -0.000 0.000 0.251 189 I C 1.075 177.322 176.117 0.217 0.000 1.136 189 I CA 1.334 62.800 61.300 0.278 0.000 1.425 189 I CB 0.073 38.134 38.000 0.101 0.000 1.079 189 I HN 0.504 nan 8.210 nan 0.000 0.425 190 Q N -0.294 119.579 119.800 0.122 0.000 2.435 190 Q HA 0.470 4.810 4.340 -0.000 0.000 0.282 190 Q C -0.304 175.715 176.000 0.032 0.000 1.020 190 Q CA 0.041 55.887 55.803 0.072 0.000 0.820 190 Q CB 2.164 30.929 28.738 0.045 0.000 1.436 190 Q HN 0.252 nan 8.270 nan 0.000 0.395 191 G N 2.081 110.890 108.800 0.015 0.000 2.499 191 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.232 191 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.232 191 G C -0.772 174.114 174.900 -0.023 0.000 1.251 191 G CA -0.053 45.041 45.100 -0.010 0.000 0.917 191 G HN 0.712 nan 8.290 nan 0.000 0.580 192 E N 1.575 121.750 120.200 -0.041 0.000 2.415 192 E HA 0.379 4.729 4.350 -0.000 0.000 0.260 192 E C 1.353 177.915 176.600 -0.064 0.000 1.016 192 E CA 1.220 57.588 56.400 -0.053 0.000 0.924 192 E CB -0.308 29.352 29.700 -0.066 0.000 0.961 192 E HN 2.266 nan 8.360 nan 0.000 0.459 193 G N 4.018 112.782 108.800 -0.061 0.000 2.198 193 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.260 193 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.260 193 G C 0.121 174.974 174.900 -0.077 0.000 1.025 193 G CA 0.596 45.653 45.100 -0.071 0.000 0.769 193 G HN 0.684 nan 8.290 nan 0.000 0.507 194 E N 0.920 121.083 120.200 -0.061 0.000 2.558 194 E HA 0.253 4.603 4.350 -0.000 0.000 0.255 194 E C 0.686 177.194 176.600 -0.153 0.000 0.968 194 E CA 0.367 56.735 56.400 -0.053 0.000 0.939 194 E CB 0.229 29.924 29.700 -0.008 0.000 0.921 194 E HN 0.250 nan 8.360 nan 0.000 0.477 195 T N 3.443 117.844 114.554 -0.254 0.000 2.930 195 T HA 0.075 4.425 4.350 -0.000 0.000 0.306 195 T C -0.040 174.140 174.700 -0.867 0.000 1.045 195 T CA -0.661 61.128 62.100 -0.518 0.000 1.134 195 T CB 0.969 69.473 68.868 -0.606 0.000 0.961 195 T HN 0.283 nan 8.240 nan 0.000 0.545 196 V N 4.199 123.720 119.914 -0.655 0.000 2.572 196 V HA 0.240 4.359 4.120 -0.000 0.000 0.291 196 V C -0.328 175.166 176.094 -1.001 0.000 1.039 196 V CA 0.257 62.171 62.300 -0.643 0.000 1.055 196 V CB -0.372 31.171 31.823 -0.467 0.000 0.969 196 V HN 0.625 nan 8.190 nan 0.000 0.482 197 F N 4.422 124.139 119.950 -0.387 0.000 2.551 197 F HA 0.714 5.241 4.527 -0.000 0.000 0.316 197 F C -0.262 175.349 175.800 -0.314 0.000 1.089 197 F CA -0.965 56.849 58.000 -0.310 0.000 0.915 197 F CB 1.600 40.520 39.000 -0.133 0.000 1.186 197 F HN 0.243 nan 8.300 nan 0.000 0.456 198 F N 0.581 120.742 119.950 0.353 0.000 2.541 198 F HA 0.500 5.027 4.527 -0.001 0.000 0.331 198 F C -0.219 175.717 175.800 0.228 0.000 1.057 198 F CA -1.107 57.071 58.000 0.297 0.000 0.975 198 F CB 1.290 40.531 39.000 0.401 0.000 1.246 198 F HN 0.267 nan 8.300 nan 0.000 0.484 199 D N 0.707 121.342 120.400 0.393 0.000 2.646 199 D HA 0.605 5.245 4.640 -0.000 0.000 0.245 199 D C -1.205 175.199 176.300 0.174 0.000 1.099 199 D CA -0.181 53.889 54.000 0.116 0.000 0.849 199 D CB 1.357 42.209 40.800 0.086 0.000 1.448 199 D HN 0.281 nan 8.370 nan 0.000 0.489 200 F N 0.000 119.972 119.950 0.037 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.982 58.000 -0.029 0.000 1.383 200 F CB 0.000 38.945 39.000 -0.091 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574