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 3pci_1_A DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 I N 1.345 121.916 120.570 0.002 0.000 2.441 2 I HA 0.262 4.431 4.170 -0.001 0.000 0.287 2 I C 0.312 176.431 176.117 0.002 0.000 1.049 2 I CA 0.011 61.312 61.300 0.002 0.000 1.381 2 I CB 0.436 38.437 38.000 0.003 0.000 1.409 2 I HN 0.279 nan 8.210 nan 0.000 0.523 3 E N 5.768 125.969 120.200 0.002 0.000 2.234 3 E HA 0.449 4.799 4.350 -0.001 0.000 0.266 3 E C -0.745 175.856 176.600 0.002 0.000 0.877 3 E CA -0.868 55.533 56.400 0.002 0.000 0.758 3 E CB 2.826 32.527 29.700 0.001 0.000 1.170 3 E HN 0.191 nan 8.360 nan 0.000 0.415 4 L N 1.266 122.490 121.223 0.002 0.000 2.657 4 L HA 0.418 4.758 4.340 -0.001 0.000 0.240 4 L C 0.440 177.311 176.870 0.001 0.000 1.151 4 L CA -0.698 54.143 54.840 0.002 0.000 0.831 4 L CB 0.130 42.191 42.059 0.003 0.000 1.539 4 L HN 0.450 nan 8.230 nan 0.000 0.511 5 L N 1.988 123.211 121.223 0.001 0.000 2.461 5 L HA 0.234 4.573 4.340 -0.001 0.000 0.272 5 L C -1.846 175.025 176.870 0.001 0.000 1.197 5 L CA -1.543 53.297 54.840 0.001 0.000 0.836 5 L CB -0.142 41.917 42.059 0.000 0.000 1.105 5 L HN 0.482 nan 8.230 nan 0.000 0.477 6 P HA 0.141 nan 4.420 nan 0.000 0.282 6 P C -0.775 176.527 177.300 0.003 0.000 1.249 6 P CA -0.589 62.512 63.100 0.001 0.000 0.806 6 P CB 0.909 32.609 31.700 0.000 0.000 0.984 7 E N 0.841 121.044 120.200 0.004 0.000 2.398 7 E HA 0.089 4.439 4.350 -0.001 0.000 0.263 7 E C -0.438 176.167 176.600 0.008 0.000 1.046 7 E CA -0.279 56.126 56.400 0.008 0.000 0.908 7 E CB 0.414 30.121 29.700 0.012 0.000 0.963 7 E HN 0.328 nan 8.360 nan 0.000 0.431 8 T N 5.574 120.134 114.554 0.009 0.000 2.902 8 T HA 0.125 4.475 4.350 -0.001 0.000 0.301 8 T C -2.197 172.511 174.700 0.013 0.000 1.012 8 T CA -0.909 61.196 62.100 0.008 0.000 1.151 8 T CB 0.486 69.358 68.868 0.008 0.000 0.946 8 T HN 0.393 nan 8.240 nan 0.000 0.542 9 P HA 0.222 nan 4.420 nan 0.000 0.271 9 P C -0.199 177.113 177.300 0.020 0.000 1.216 9 P CA -0.374 62.732 63.100 0.010 0.000 0.776 9 P CB 0.557 32.260 31.700 0.003 0.000 0.881 10 S N 2.288 118.005 115.700 0.027 0.000 2.593 10 S HA 0.210 4.680 4.470 -0.001 0.000 0.269 10 S C -0.474 174.145 174.600 0.033 0.000 1.334 10 S CA -0.270 57.959 58.200 0.049 0.000 1.015 10 S CB -0.064 63.174 63.200 0.063 0.000 0.912 10 S HN 0.319 nan 8.310 nan 0.000 0.541 11 Q N 1.215 121.041 119.800 0.044 0.000 2.416 11 Q HA 0.260 4.599 4.340 -0.001 0.000 0.281 11 Q C -0.440 175.587 176.000 0.046 0.000 1.067 11 Q CA -0.599 55.220 55.803 0.027 0.000 0.809 11 Q CB 1.598 30.344 28.738 0.013 0.000 1.418 11 Q HN 0.806 nan 8.270 nan 0.000 0.411 12 T N -0.089 114.482 114.554 0.027 0.000 2.906 12 T HA 0.171 4.521 4.350 -0.001 0.000 0.320 12 T C 1.132 175.851 174.700 0.032 0.000 1.088 12 T CA 0.833 62.954 62.100 0.036 0.000 1.120 12 T CB 0.517 69.386 68.868 0.002 0.000 1.000 12 T HN 0.637 nan 8.240 nan 0.000 0.550 13 A N 3.092 125.944 122.820 0.052 0.000 2.067 13 A HA 0.500 4.819 4.320 -0.001 0.000 0.217 13 A C 1.460 179.009 177.584 -0.058 0.000 1.156 13 A CA 0.984 53.016 52.037 -0.009 0.000 0.683 13 A CB -1.345 17.655 19.000 -0.001 0.000 0.808 13 A HN 1.996 nan 8.150 nan 0.000 0.455 14 G N -1.119 107.646 108.800 -0.058 0.000 2.829 14 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.628 14 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.628 14 G C -1.314 173.477 174.900 -0.181 0.000 1.412 14 G CA -0.174 44.854 45.100 -0.120 0.000 0.864 14 G HN 0.195 nan 8.290 nan 0.000 0.544 15 P HA -0.007 nan 4.420 nan 0.000 0.226 15 P C 0.548 177.638 177.300 -0.350 0.000 1.153 15 P CA 1.415 64.271 63.100 -0.406 0.000 0.777 15 P CB 0.002 31.305 31.700 -0.661 0.000 0.794 16 Y N -1.352 118.933 120.300 -0.025 0.000 2.607 16 Y HA 0.163 4.713 4.550 -0.001 0.000 0.266 16 Y C 2.216 178.060 175.900 -0.093 0.000 1.178 16 Y CA -1.085 57.006 58.100 -0.015 0.000 1.226 16 Y CB -1.131 37.319 38.460 -0.017 0.000 1.144 16 Y HN -0.239 nan 8.280 nan 0.000 0.528 17 V N 0.372 120.205 119.914 -0.135 0.000 2.370 17 V HA -0.387 3.733 4.120 -0.001 0.000 0.252 17 V C 1.866 177.758 176.094 -0.337 0.000 1.068 17 V CA 2.503 64.611 62.300 -0.320 0.000 1.061 17 V CB -0.233 31.315 31.823 -0.459 0.000 0.656 17 V HN 0.569 nan 8.190 nan 0.000 0.455 18 H N 0.420 119.498 119.070 0.015 0.000 2.387 18 H HA -0.152 4.403 4.556 -0.000 0.000 0.299 18 H C 2.235 177.561 175.328 -0.004 0.000 1.099 18 H CA 2.243 58.318 56.048 0.045 0.000 1.315 18 H CB -0.492 29.398 29.762 0.214 0.000 1.380 18 H HN 0.670 nan 8.280 nan 0.000 0.513 19 I N -1.073 119.567 120.570 0.117 0.000 2.361 19 I HA -0.088 4.082 4.170 -0.001 0.000 0.251 19 I C 2.240 178.342 176.117 -0.025 0.000 1.133 19 I CA 1.880 63.204 61.300 0.040 0.000 1.413 19 I CB -0.294 37.721 38.000 0.025 0.000 1.073 19 I HN 0.232 nan 8.210 nan 0.000 0.424 20 G N 1.404 110.159 108.800 -0.074 0.000 2.486 20 G HA2 0.174 4.133 3.960 -0.001 0.000 0.210 20 G HA3 0.174 4.133 3.960 -0.001 0.000 0.210 20 G C 1.515 176.329 174.900 -0.143 0.000 1.168 20 G CA 0.200 45.231 45.100 -0.114 0.000 0.820 20 G HN 0.387 nan 8.290 nan 0.000 0.544 21 L N -0.064 121.019 121.223 -0.235 0.000 2.664 21 L HA 0.489 4.829 4.340 -0.001 0.000 0.233 21 L C 0.993 177.859 176.870 -0.007 0.000 1.113 21 L CA 0.258 54.957 54.840 -0.234 0.000 0.896 21 L CB 0.788 42.392 42.059 -0.759 0.000 1.163 21 L HN 0.247 nan 8.230 nan 0.000 0.497 22 A N -0.281 122.538 122.820 -0.000 0.000 3.474 22 A HA 0.375 4.695 4.320 -0.001 0.000 0.251 22 A C 0.591 178.095 177.584 -0.133 0.000 1.062 22 A CA -0.354 51.663 52.037 -0.034 0.000 0.945 22 A CB 0.080 19.286 19.000 0.343 0.000 1.296 22 A HN 0.054 nan 8.150 nan 0.000 0.592 23 L N 0.364 121.493 121.223 -0.155 0.000 1.991 23 L HA -0.279 4.060 4.340 -0.001 0.000 0.221 23 L C 2.398 179.182 176.870 -0.145 0.000 1.079 23 L CA 2.684 57.452 54.840 -0.119 0.000 0.778 23 L CB -0.696 41.304 42.059 -0.098 0.000 0.893 23 L HN 0.744 nan 8.230 nan 0.000 0.437 24 E N -0.997 119.045 120.200 -0.263 0.000 2.048 24 E HA -0.322 4.027 4.350 -0.001 0.000 0.202 24 E C 2.243 178.745 176.600 -0.163 0.000 1.021 24 E CA 1.483 57.748 56.400 -0.225 0.000 0.825 24 E CB -0.323 29.186 29.700 -0.320 0.000 0.756 24 E HN 0.536 nan 8.360 nan 0.000 0.454 25 A N 0.965 123.650 122.820 -0.225 0.000 1.948 25 A HA -0.183 4.137 4.320 -0.001 0.000 0.220 25 A C 2.303 179.859 177.584 -0.046 0.000 1.177 25 A CA 1.829 53.727 52.037 -0.233 0.000 0.636 25 A CB -0.681 18.102 19.000 -0.360 0.000 0.815 25 A HN 0.343 nan 8.150 nan 0.000 0.449 26 A N -1.563 121.301 122.820 0.074 0.000 2.172 26 A HA 0.345 4.664 4.320 -0.001 0.000 0.216 26 A C 1.848 179.507 177.584 0.124 0.000 1.154 26 A CA 1.379 53.534 52.037 0.197 0.000 0.701 26 A CB -1.137 17.945 19.000 0.137 0.000 0.789 26 A HN 2.055 nan 8.150 nan 0.000 0.465 27 G N -0.742 108.092 108.800 0.057 0.000 2.256 27 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.272 27 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.272 27 G C -0.433 174.470 174.900 0.005 0.000 1.076 27 G CA 0.207 45.326 45.100 0.031 0.000 0.882 27 G HN 0.505 nan 8.290 nan 0.000 0.497 28 N N 0.195 118.887 118.700 -0.014 0.000 2.292 28 N HA 0.637 5.377 4.740 -0.001 0.000 0.303 28 N C -2.437 173.051 175.510 -0.036 0.000 1.140 28 N CA -1.568 51.469 53.050 -0.022 0.000 0.788 28 N CB 2.045 40.519 38.487 -0.020 0.000 1.361 28 N HN 0.051 nan 8.380 nan 0.000 0.489 29 P HA 0.026 nan 4.420 nan 0.000 0.266 29 P C -0.186 177.090 177.300 -0.040 0.000 1.193 29 P CA 0.118 63.200 63.100 -0.031 0.000 0.770 29 P CB 0.146 31.832 31.700 -0.022 0.000 0.836 30 T N 0.509 115.037 114.554 -0.043 0.000 2.948 30 T HA 0.605 4.955 4.350 -0.001 0.000 0.285 30 T C 0.363 175.048 174.700 -0.024 0.000 1.019 30 T CA -0.991 61.080 62.100 -0.047 0.000 1.013 30 T CB 1.463 70.290 68.868 -0.068 0.000 1.117 30 T HN 0.251 nan 8.240 nan 0.000 0.533 31 R N 0.168 120.659 120.500 -0.015 0.000 2.549 31 R HA 0.356 4.695 4.340 -0.001 0.000 0.259 31 R C 0.842 177.149 176.300 0.012 0.000 1.095 31 R CA -0.840 55.260 56.100 -0.000 0.000 1.148 31 R CB 0.293 30.595 30.300 0.004 0.000 1.181 31 R HN 0.628 nan 8.270 nan 0.000 0.571 32 D N 1.039 121.450 120.400 0.019 0.000 2.126 32 D HA -0.167 4.473 4.640 -0.001 0.000 0.190 32 D C -0.027 176.301 176.300 0.045 0.000 1.001 32 D CA 1.763 55.780 54.000 0.028 0.000 0.841 32 D CB 0.204 41.020 40.800 0.027 0.000 0.949 32 D HN 0.382 nan 8.370 nan 0.000 0.446 33 Q N 0.541 120.375 119.800 0.057 0.000 2.333 33 Q HA 0.336 4.676 4.340 -0.001 0.000 0.268 33 Q C -0.601 175.460 176.000 0.101 0.000 1.007 33 Q CA -0.495 55.363 55.803 0.091 0.000 0.810 33 Q CB 2.190 30.991 28.738 0.105 0.000 1.264 33 Q HN 0.002 nan 8.270 nan 0.000 0.452 34 E N 2.261 122.541 120.200 0.134 0.000 2.312 34 E HA 0.452 4.801 4.350 -0.001 0.000 0.267 34 E C -0.673 176.081 176.600 0.257 0.000 0.894 34 E CA -0.796 55.691 56.400 0.145 0.000 0.773 34 E CB 2.293 32.044 29.700 0.085 0.000 1.241 34 E HN 0.539 nan 8.360 nan 0.000 0.432 35 I N 1.986 122.715 120.570 0.265 0.000 2.301 35 I HA 0.274 4.443 4.170 -0.001 0.000 0.292 35 I C 0.249 176.665 176.117 0.497 0.000 1.046 35 I CA -0.344 61.151 61.300 0.326 0.000 1.282 35 I CB 0.696 38.790 38.000 0.156 0.000 1.409 35 I HN 0.244 nan 8.210 nan 0.000 0.484 36 W N 6.022 127.422 121.300 0.166 0.000 3.686 36 W HA 0.195 4.855 4.660 -0.001 0.000 0.353 36 W C 0.479 177.051 176.519 0.089 0.000 1.210 36 W CA -0.552 56.864 57.345 0.118 0.000 0.925 36 W CB 1.325 30.856 29.460 0.118 0.000 1.801 36 W HN 0.519 nan 8.180 nan 0.000 0.624 37 N N 1.805 120.078 118.700 -0.711 0.000 2.362 37 N HA 0.014 4.754 4.740 -0.001 0.000 0.204 37 N C -0.380 175.076 175.510 -0.090 0.000 1.166 37 N CA 0.143 52.868 53.050 -0.542 0.000 0.831 37 N CB -0.114 37.890 38.487 -0.805 0.000 1.008 37 N HN 0.225 nan 8.380 nan 0.000 0.472 38 R N 0.415 120.937 120.500 0.036 0.000 2.363 38 R HA 0.306 4.646 4.340 -0.001 0.000 0.297 38 R C 0.137 176.467 176.300 0.049 0.000 1.208 38 R CA -0.432 55.737 56.100 0.116 0.000 1.121 38 R CB 0.331 30.710 30.300 0.131 0.000 1.124 38 R HN -0.018 nan 8.270 nan 0.000 0.561 39 L N 1.730 122.953 121.223 -0.000 0.000 2.179 39 L HA 0.234 4.573 4.340 -0.001 0.000 0.208 39 L C 0.807 177.589 176.870 -0.148 0.000 1.096 39 L CA 1.187 55.934 54.840 -0.156 0.000 0.779 39 L CB -0.041 41.883 42.059 -0.223 0.000 0.922 39 L HN 0.505 nan 8.230 nan 0.000 0.443 40 A N -0.731 122.127 122.820 0.063 0.000 2.342 40 A HA 0.547 4.867 4.320 -0.001 0.000 0.323 40 A C -0.206 177.468 177.584 0.150 0.000 1.125 40 A CA -0.652 51.482 52.037 0.162 0.000 0.785 40 A CB 0.708 19.774 19.000 0.110 0.000 1.221 40 A HN 0.028 nan 8.150 nan 0.000 0.463 41 K N 2.306 122.799 120.400 0.154 0.000 2.154 41 K HA 0.315 4.635 4.320 -0.001 0.000 0.264 41 K C -1.791 174.953 176.600 0.239 0.000 1.008 41 K CA -1.748 54.623 56.287 0.139 0.000 0.937 41 K CB 0.909 33.465 32.500 0.094 0.000 1.002 41 K HN 0.328 nan 8.250 nan 0.000 0.469 42 P HA -0.191 nan 4.420 nan 0.000 0.221 42 P C -0.024 177.291 177.300 0.025 0.000 1.145 42 P CA 1.309 64.447 63.100 0.063 0.000 0.795 42 P CB 0.011 31.701 31.700 -0.017 0.000 0.775 43 D N -1.611 118.836 120.400 0.078 0.000 2.325 43 D HA 0.198 4.838 4.640 -0.001 0.000 0.234 43 D C 0.242 176.609 176.300 0.112 0.000 1.122 43 D CA -0.416 53.618 54.000 0.057 0.000 0.850 43 D CB -0.344 40.477 40.800 0.036 0.000 0.921 43 D HN 0.011 nan 8.370 nan 0.000 0.513 44 A N 1.502 124.462 122.820 0.232 0.000 2.331 44 A HA 0.498 4.817 4.320 -0.001 0.000 0.283 44 A C -2.212 175.501 177.584 0.215 0.000 1.142 44 A CA -1.506 50.646 52.037 0.191 0.000 0.812 44 A CB 0.438 19.540 19.000 0.170 0.000 1.074 44 A HN 0.164 nan 8.150 nan 0.000 0.497 45 P HA 0.457 nan 4.420 nan 0.000 0.271 45 P C 0.417 177.668 177.300 -0.082 0.000 1.218 45 P CA 1.059 64.158 63.100 -0.002 0.000 0.780 45 P CB 0.917 32.583 31.700 -0.056 0.000 0.901 46 G N 0.910 109.681 108.800 -0.047 0.000 2.479 46 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.686 46 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.686 46 G C -1.249 173.656 174.900 0.008 0.000 1.295 46 G CA -0.810 44.227 45.100 -0.105 0.000 0.922 46 G HN 0.658 nan 8.290 nan 0.000 0.582 47 E N 0.431 120.606 120.200 -0.042 0.000 2.180 47 E HA 0.226 4.576 4.350 -0.001 0.000 0.283 47 E C 0.152 176.783 176.600 0.052 0.000 1.061 47 E CA -0.455 55.965 56.400 0.033 0.000 0.861 47 E CB 0.062 29.753 29.700 -0.015 0.000 1.056 47 E HN 0.478 nan 8.360 nan 0.000 0.407 48 H N 5.627 124.696 119.070 -0.002 0.000 2.899 48 H HA 0.171 4.727 4.556 -0.001 0.000 0.303 48 H C 0.396 175.761 175.328 0.061 0.000 1.042 48 H CA 0.088 56.160 56.048 0.040 0.000 1.479 48 H CB 0.387 30.177 29.762 0.047 0.000 1.493 48 H HN 0.470 nan 8.280 nan 0.000 0.534 49 I N 1.044 121.711 120.570 0.163 0.000 2.934 49 I HA 0.437 4.607 4.170 -0.001 0.000 0.306 49 I C -1.428 174.795 176.117 0.178 0.000 1.110 49 I CA -1.414 59.992 61.300 0.177 0.000 1.019 49 I CB 2.506 40.670 38.000 0.273 0.000 1.227 49 I HN 0.286 nan 8.210 nan 0.000 0.434 50 L N 4.844 126.154 121.223 0.146 0.000 2.313 50 L HA 0.656 4.996 4.340 -0.001 0.000 0.283 50 L C -1.579 175.350 176.870 0.098 0.000 1.013 50 L CA -0.230 54.650 54.840 0.067 0.000 0.816 50 L CB 1.556 43.636 42.059 0.035 0.000 1.236 50 L HN 0.639 nan 8.230 nan 0.000 0.419 51 L N 6.465 127.729 121.223 0.069 0.000 2.317 51 L HA 0.682 5.021 4.340 -0.001 0.000 0.281 51 L C -0.706 176.080 176.870 -0.140 0.000 1.024 51 L CA -0.816 54.094 54.840 0.117 0.000 0.810 51 L CB 1.722 43.950 42.059 0.281 0.000 1.240 51 L HN 0.610 nan 8.230 nan 0.000 0.427 52 L N 0.471 121.474 121.223 -0.366 0.000 2.465 52 L HA 1.053 5.392 4.340 -0.001 0.000 0.257 52 L C -0.767 175.493 176.870 -1.016 0.000 0.988 52 L CA -0.255 54.100 54.840 -0.809 0.000 0.827 52 L CB 1.582 43.383 42.059 -0.430 0.000 1.397 52 L HN 0.670 nan 8.230 nan 0.000 0.410 53 G N 1.006 108.933 108.800 -1.454 0.000 2.506 53 G HA2 0.509 4.469 3.960 -0.001 0.000 0.292 53 G HA3 0.509 4.469 3.960 -0.001 0.000 0.292 53 G C -2.125 172.415 174.900 -0.600 0.000 1.425 53 G CA -0.545 44.062 45.100 -0.821 0.000 0.788 53 G HN 0.743 nan 8.290 nan 0.000 0.490 54 Q N -1.152 118.556 119.800 -0.153 0.000 2.387 54 Q HA 0.694 5.034 4.340 -0.001 0.000 0.273 54 Q C -1.057 174.937 176.000 -0.010 0.000 1.089 54 Q CA -0.954 54.788 55.803 -0.102 0.000 0.824 54 Q CB 3.242 31.856 28.738 -0.208 0.000 1.367 54 Q HN 0.401 nan 8.270 nan 0.000 0.443 55 V N 1.940 121.786 119.914 -0.113 0.000 2.487 55 V HA 0.463 4.583 4.120 -0.001 0.000 0.298 55 V C -1.353 174.586 176.094 -0.258 0.000 1.028 55 V CA -0.758 61.528 62.300 -0.024 0.000 0.860 55 V CB 0.821 32.707 31.823 0.105 0.000 0.991 55 V HN 0.629 nan 8.190 nan 0.000 0.427 56 Y N 2.146 122.494 120.300 0.079 0.000 2.468 56 Y HA 0.573 5.123 4.550 -0.001 0.000 0.342 56 Y C 0.269 176.203 175.900 0.057 0.000 1.021 56 Y CA -1.107 57.030 58.100 0.062 0.000 1.079 56 Y CB 1.603 40.077 38.460 0.023 0.000 1.226 56 Y HN 0.826 nan 8.280 nan 0.000 0.460 57 D N -0.138 120.387 120.400 0.208 0.000 2.423 57 D HA 0.208 4.848 4.640 -0.001 0.000 0.255 57 D C 1.397 177.755 176.300 0.097 0.000 1.174 57 D CA -0.482 53.596 54.000 0.130 0.000 1.008 57 D CB 0.694 41.565 40.800 0.118 0.000 1.101 57 D HN 0.669 nan 8.370 nan 0.000 0.516 58 G N -0.597 108.237 108.800 0.056 0.000 2.501 58 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.220 58 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.220 58 G C 1.002 175.887 174.900 -0.025 0.000 1.114 58 G CA 0.306 45.418 45.100 0.020 0.000 0.757 58 G HN 0.499 nan 8.290 nan 0.000 0.559 59 N N 0.321 118.988 118.700 -0.054 0.000 2.353 59 N HA 0.100 4.840 4.740 -0.001 0.000 0.185 59 N C 1.614 176.905 175.510 -0.365 0.000 1.098 59 N CA 0.862 53.797 53.050 -0.191 0.000 0.872 59 N CB 0.416 38.801 38.487 -0.170 0.000 0.970 59 N HN 0.383 nan 8.380 nan 0.000 0.467 60 G N 0.692 109.383 108.800 -0.182 0.000 2.132 60 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.228 60 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.228 60 G C -0.469 174.469 174.900 0.064 0.000 1.000 60 G CA -0.126 44.913 45.100 -0.103 0.000 0.693 60 G HN 0.532 nan 8.290 nan 0.000 0.515 61 H N -0.911 118.302 119.070 0.238 0.000 2.463 61 H HA 0.595 5.151 4.556 -0.001 0.000 0.332 61 H C 0.881 176.289 175.328 0.132 0.000 1.127 61 H CA -1.102 55.058 56.048 0.186 0.000 1.238 61 H CB 1.291 31.112 29.762 0.099 0.000 1.478 61 H HN 0.161 nan 8.280 nan 0.000 0.499 62 L N 2.738 124.057 121.223 0.160 0.000 2.499 62 L HA 0.012 4.352 4.340 -0.001 0.000 0.273 62 L C -0.247 176.633 176.870 0.015 0.000 1.195 62 L CA -0.288 54.503 54.840 -0.081 0.000 0.882 62 L CB 0.477 42.490 42.059 -0.077 0.000 1.133 62 L HN 0.409 nan 8.230 nan 0.000 0.483 63 V N 5.399 125.305 119.914 -0.013 0.000 2.284 63 V HA 0.161 4.281 4.120 -0.001 0.000 0.260 63 V C 1.105 177.256 176.094 0.095 0.000 1.084 63 V CA -0.251 62.084 62.300 0.059 0.000 0.894 63 V CB 0.425 32.287 31.823 0.066 0.000 1.119 63 V HN 0.703 nan 8.190 nan 0.000 0.484 64 R N 2.024 122.600 120.500 0.126 0.000 2.319 64 R HA 0.040 4.380 4.340 -0.001 0.000 0.204 64 R C 0.256 176.759 176.300 0.337 0.000 0.954 64 R CA 0.540 56.760 56.100 0.200 0.000 1.066 64 R CB 0.058 30.477 30.300 0.198 0.000 0.991 64 R HN 0.841 nan 8.270 nan 0.000 0.486 65 D N -0.970 119.619 120.400 0.315 0.000 2.650 65 D HA -0.015 4.625 4.640 -0.001 0.000 0.265 65 D C -0.133 176.398 176.300 0.385 0.000 1.339 65 D CA -0.458 53.821 54.000 0.465 0.000 0.816 65 D CB 0.020 41.014 40.800 0.323 0.000 1.091 65 D HN -0.042 nan 8.370 nan 0.000 0.483 66 S N -0.248 115.643 115.700 0.319 0.000 2.592 66 S HA 0.559 5.029 4.470 -0.001 0.000 0.271 66 S C -0.309 174.513 174.600 0.369 0.000 1.326 66 S CA -0.841 57.520 58.200 0.270 0.000 1.024 66 S CB 0.947 64.253 63.200 0.176 0.000 0.921 66 S HN 0.256 nan 8.310 nan 0.000 0.527 67 F N 1.502 121.539 119.950 0.145 0.000 2.540 67 F HA 0.747 5.273 4.527 -0.001 0.000 0.317 67 F C -1.872 174.004 175.800 0.127 0.000 1.104 67 F CA -1.248 56.831 58.000 0.131 0.000 0.913 67 F CB 1.188 40.217 39.000 0.048 0.000 1.170 67 F HN 0.533 nan 8.300 nan 0.000 0.450 68 L N 4.844 125.607 121.223 -0.768 0.000 2.401 68 L HA 0.532 4.872 4.340 -0.001 0.000 0.266 68 L C -1.048 175.324 176.870 -0.830 0.000 0.991 68 L CA -0.558 53.891 54.840 -0.653 0.000 0.818 68 L CB 2.287 43.961 42.059 -0.642 0.000 1.321 68 L HN 0.555 nan 8.230 nan 0.000 0.413 69 E N 1.905 121.829 120.200 -0.460 0.000 2.210 69 E HA 0.685 5.035 4.350 -0.001 0.000 0.266 69 E C -1.168 175.291 176.600 -0.236 0.000 0.883 69 E CA -0.856 55.312 56.400 -0.387 0.000 0.761 69 E CB 3.013 32.682 29.700 -0.053 0.000 1.156 69 E HN 0.420 nan 8.360 nan 0.000 0.412 70 V N -0.107 119.598 119.914 -0.348 0.000 2.769 70 V HA 0.654 4.773 4.120 -0.001 0.000 0.312 70 V C -1.026 175.149 176.094 0.136 0.000 1.061 70 V CA -0.835 61.405 62.300 -0.101 0.000 0.931 70 V CB 2.179 33.897 31.823 -0.175 0.000 1.010 70 V HN 0.821 nan 8.190 nan 0.000 0.433 71 W N 5.532 126.877 121.300 0.073 0.000 2.968 71 W HA 0.679 5.339 4.660 -0.000 0.000 0.337 71 W C -1.430 175.244 176.519 0.258 0.000 1.060 71 W CA -0.453 57.028 57.345 0.226 0.000 1.240 71 W CB 2.087 31.706 29.460 0.264 0.000 1.370 71 W HN 1.039 nan 8.180 nan 0.000 0.459 72 Q N 3.915 123.680 119.800 -0.057 0.000 2.435 72 Q HA 0.743 5.083 4.340 -0.001 0.000 0.282 72 Q C -1.488 174.217 176.000 -0.492 0.000 1.020 72 Q CA -0.898 54.811 55.803 -0.156 0.000 0.820 72 Q CB 1.951 30.653 28.738 -0.060 0.000 1.436 72 Q HN 0.387 nan 8.270 nan 0.000 0.395 73 A N 1.465 123.746 122.820 -0.898 0.000 2.313 73 A HA 0.450 4.770 4.320 -0.001 0.000 0.261 73 A C -0.248 177.036 177.584 -0.500 0.000 1.090 73 A CA 0.121 51.540 52.037 -1.031 0.000 0.807 73 A CB 0.027 18.386 19.000 -1.068 0.000 1.055 73 A HN 0.899 nan 8.150 nan 0.000 0.492 74 D N -0.016 120.079 120.400 -0.508 0.000 2.398 74 D HA 0.378 5.018 4.640 -0.001 0.000 0.264 74 D C 1.146 177.100 176.300 -0.577 0.000 1.263 74 D CA 0.201 53.712 54.000 -0.816 0.000 1.037 74 D CB 0.113 40.452 40.800 -0.767 0.000 1.101 74 D HN 0.457 nan 8.370 nan 0.000 0.551 75 A N -0.443 122.040 122.820 -0.561 0.000 2.019 75 A HA -0.198 4.122 4.320 -0.001 0.000 0.219 75 A C 1.669 179.087 177.584 -0.276 0.000 1.164 75 A CA 1.235 53.050 52.037 -0.370 0.000 0.644 75 A CB -0.747 18.063 19.000 -0.317 0.000 0.805 75 A HN 0.522 nan 8.150 nan 0.000 0.449 76 N N -0.913 117.631 118.700 -0.261 0.000 2.412 76 N HA 0.146 4.886 4.740 -0.001 0.000 0.184 76 N C 1.048 176.440 175.510 -0.196 0.000 1.101 76 N CA 1.031 53.965 53.050 -0.192 0.000 0.881 76 N CB 0.271 38.666 38.487 -0.153 0.000 0.969 76 N HN 0.637 nan 8.380 nan 0.000 0.459 77 G N 0.753 109.392 108.800 -0.267 0.000 2.142 77 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.225 77 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.225 77 G C -0.291 174.432 174.900 -0.295 0.000 1.015 77 G CA -0.246 44.684 45.100 -0.285 0.000 0.716 77 G HN 0.369 nan 8.290 nan 0.000 0.508 78 E N -0.550 119.464 120.200 -0.310 0.000 2.171 78 E HA 0.515 4.864 4.350 -0.001 0.000 0.271 78 E C -0.720 175.697 176.600 -0.306 0.000 0.916 78 E CA -0.957 55.308 56.400 -0.224 0.000 0.774 78 E CB 0.963 30.593 29.700 -0.116 0.000 1.128 78 E HN 0.234 nan 8.360 nan 0.000 0.403 79 Y N 2.305 122.544 120.300 -0.102 0.000 2.404 79 Y HA 0.066 4.615 4.550 -0.000 0.000 0.344 79 Y C 0.252 176.130 175.900 -0.036 0.000 0.995 79 Y CA -0.305 57.689 58.100 -0.176 0.000 1.201 79 Y CB 0.821 39.205 38.460 -0.126 0.000 1.151 79 Y HN 0.229 nan 8.280 nan 0.000 0.517 80 Q N 4.139 123.994 119.800 0.093 0.000 2.509 80 Q HA 0.071 4.411 4.340 -0.001 0.000 0.230 80 Q C 0.433 176.599 176.000 0.276 0.000 1.089 80 Q CA -0.244 55.659 55.803 0.166 0.000 0.901 80 Q CB 0.795 29.637 28.738 0.173 0.000 1.208 80 Q HN 0.817 nan 8.270 nan 0.000 0.529 81 D N 0.739 121.355 120.400 0.361 0.000 2.183 81 D HA -0.097 4.542 4.640 -0.001 0.000 0.203 81 D C 0.352 176.831 176.300 0.299 0.000 0.969 81 D CA 0.304 54.579 54.000 0.458 0.000 0.842 81 D CB 0.159 41.194 40.800 0.392 0.000 0.957 81 D HN 0.293 nan 8.370 nan 0.000 0.484 82 A N 0.638 123.582 122.820 0.207 0.000 2.785 82 A HA 0.119 4.438 4.320 -0.001 0.000 0.294 82 A C -0.647 177.032 177.584 0.158 0.000 1.597 82 A CA -0.475 51.656 52.037 0.157 0.000 1.283 82 A CB -1.557 17.506 19.000 0.104 0.000 1.088 82 A HN 0.291 nan 8.150 nan 0.000 0.568 83 Y N 3.153 123.510 120.300 0.096 0.000 2.650 83 Y HA 0.187 4.737 4.550 -0.000 0.000 0.331 83 Y C 0.290 176.232 175.900 0.070 0.000 1.165 83 Y CA 1.065 59.220 58.100 0.093 0.000 1.473 83 Y CB 0.162 38.678 38.460 0.094 0.000 1.224 83 Y HN 0.697 nan 8.280 nan 0.000 0.533 84 N N 5.617 124.102 118.700 -0.358 0.000 2.406 84 N HA 0.136 4.876 4.740 -0.001 0.000 0.283 84 N C -0.204 175.134 175.510 -0.288 0.000 1.074 84 N CA -0.537 52.405 53.050 -0.180 0.000 0.916 84 N CB 1.213 39.670 38.487 -0.051 0.000 1.639 84 N HN 0.783 nan 8.380 nan 0.000 0.485 85 L N 1.786 122.927 121.223 -0.136 0.000 2.456 85 L HA -0.008 4.332 4.340 -0.001 0.000 0.224 85 L C 1.446 178.287 176.870 -0.048 0.000 1.148 85 L CA 0.977 55.772 54.840 -0.076 0.000 0.825 85 L CB 0.040 42.122 42.059 0.038 0.000 0.937 85 L HN 0.603 nan 8.230 nan 0.000 0.450 86 E N -0.426 119.748 120.200 -0.042 0.000 2.230 86 E HA -0.032 4.318 4.350 -0.001 0.000 0.192 86 E C 0.372 176.958 176.600 -0.022 0.000 0.987 86 E CA -0.180 56.210 56.400 -0.017 0.000 0.841 86 E CB 0.223 29.921 29.700 -0.003 0.000 0.783 86 E HN 0.412 nan 8.360 nan 0.000 0.481 87 N N 0.509 119.177 118.700 -0.053 0.000 2.395 87 N HA -0.050 4.689 4.740 -0.001 0.000 0.246 87 N C 0.424 175.928 175.510 -0.010 0.000 1.246 87 N CA 0.355 53.383 53.050 -0.036 0.000 0.879 87 N CB 0.884 39.321 38.487 -0.083 0.000 1.098 87 N HN 0.077 nan 8.380 nan 0.000 0.444 88 A N 1.430 124.275 122.820 0.042 0.000 2.016 88 A HA 0.032 4.351 4.320 -0.001 0.000 0.217 88 A C 0.317 177.991 177.584 0.149 0.000 1.162 88 A CA 0.893 52.980 52.037 0.083 0.000 0.662 88 A CB -0.140 18.912 19.000 0.088 0.000 0.812 88 A HN 0.582 nan 8.150 nan 0.000 0.450 89 F N 0.030 119.953 119.950 -0.044 0.000 2.574 89 F HA 0.507 5.034 4.527 -0.001 0.000 0.313 89 F C -1.495 174.266 175.800 -0.064 0.000 1.130 89 F CA -1.222 56.743 58.000 -0.059 0.000 0.936 89 F CB 1.413 40.366 39.000 -0.078 0.000 1.219 89 F HN -0.057 nan 8.300 nan 0.000 0.445 90 N N 3.435 121.579 118.700 -0.927 0.000 2.321 90 N HA 0.204 4.944 4.740 -0.001 0.000 0.299 90 N C -0.052 174.833 175.510 -1.042 0.000 1.048 90 N CA -0.374 52.271 53.050 -0.674 0.000 0.836 90 N CB 2.203 40.428 38.487 -0.436 0.000 1.269 90 N HN 0.597 nan 8.380 nan 0.000 0.486 91 S N 0.782 116.223 115.700 -0.431 0.000 2.481 91 S HA 0.065 4.535 4.470 -0.001 0.000 0.231 91 S C 0.196 174.878 174.600 0.137 0.000 0.996 91 S CA 0.560 58.609 58.200 -0.251 0.000 0.942 91 S CB -0.053 62.925 63.200 -0.370 0.000 0.768 91 S HN 0.517 nan 8.310 nan 0.000 0.520 92 F N 0.447 120.549 119.950 0.254 0.000 2.492 92 F HA 0.685 5.211 4.527 -0.001 0.000 0.327 92 F C 0.233 176.170 175.800 0.229 0.000 1.079 92 F CA -0.345 57.888 58.000 0.389 0.000 0.967 92 F CB 1.465 40.749 39.000 0.472 0.000 1.169 92 F HN 0.002 nan 8.300 nan 0.000 0.472 93 G N 4.096 112.535 108.800 -0.603 0.000 2.649 93 G HA2 0.674 4.634 3.960 -0.001 0.000 0.290 93 G HA3 0.674 4.634 3.960 -0.001 0.000 0.290 93 G C -1.998 172.423 174.900 -0.798 0.000 1.426 93 G CA -1.116 43.696 45.100 -0.480 0.000 0.794 93 G HN 0.670 nan 8.290 nan 0.000 0.483 94 R N -0.645 119.542 120.500 -0.521 0.000 2.626 94 R HA 0.771 5.111 4.340 -0.001 0.000 0.274 94 R C -1.314 174.480 176.300 -0.844 0.000 1.031 94 R CA -0.746 55.036 56.100 -0.530 0.000 0.898 94 R CB 2.370 32.647 30.300 -0.038 0.000 1.222 94 R HN 0.653 nan 8.270 nan 0.000 0.455 95 T N -0.196 113.879 114.554 -0.798 0.000 2.787 95 T HA 0.845 5.195 4.350 -0.001 0.000 0.297 95 T C -1.764 172.810 174.700 -0.211 0.000 1.221 95 T CA -0.319 61.284 62.100 -0.828 0.000 1.006 95 T CB 2.006 70.569 68.868 -0.509 0.000 1.328 95 T HN 0.748 nan 8.240 nan 0.000 0.509 96 A N 0.899 123.796 122.820 0.129 0.000 2.609 96 A HA 0.789 5.109 4.320 -0.001 0.000 0.291 96 A C -0.316 177.444 177.584 0.294 0.000 1.096 96 A CA -0.429 51.810 52.037 0.336 0.000 0.684 96 A CB 1.106 20.504 19.000 0.663 0.000 1.282 96 A HN 1.134 nan 8.150 nan 0.000 0.412 97 T N -0.397 114.322 114.554 0.275 0.000 2.875 97 T HA 0.576 4.926 4.350 -0.001 0.000 0.284 97 T C 0.458 175.175 174.700 0.028 0.000 0.995 97 T CA 0.257 62.480 62.100 0.205 0.000 1.060 97 T CB 0.713 69.719 68.868 0.230 0.000 0.967 97 T HN 1.587 nan 8.240 nan 0.000 0.476 98 T N 1.155 115.704 114.554 -0.008 0.000 2.908 98 T HA 0.087 4.436 4.350 -0.001 0.000 0.301 98 T C 0.640 175.339 174.700 -0.001 0.000 1.019 98 T CA -0.516 61.523 62.100 -0.100 0.000 1.152 98 T CB -0.235 68.616 68.868 -0.027 0.000 0.966 98 T HN 0.437 nan 8.240 nan 0.000 0.540 99 F N 1.496 121.462 119.950 0.027 0.000 2.451 99 F HA 0.037 4.564 4.527 -0.001 0.000 0.299 99 F C 1.921 177.738 175.800 0.028 0.000 1.101 99 F CA 0.243 58.259 58.000 0.027 0.000 1.436 99 F CB -0.687 38.322 39.000 0.017 0.000 1.074 99 F HN 0.709 nan 8.300 nan 0.000 0.553 100 D N 0.234 120.727 120.400 0.155 0.000 2.541 100 D HA 0.089 4.729 4.640 -0.001 0.000 0.261 100 D C 2.197 178.537 176.300 0.066 0.000 1.415 100 D CA 0.678 54.736 54.000 0.097 0.000 1.059 100 D CB -0.923 39.919 40.800 0.070 0.000 0.971 100 D HN 0.074 nan 8.370 nan 0.000 0.308 101 A N 0.161 123.006 122.820 0.041 0.000 1.972 101 A HA 0.200 4.520 4.320 -0.001 0.000 0.219 101 A C 1.945 179.538 177.584 0.016 0.000 1.169 101 A CA 2.418 54.469 52.037 0.024 0.000 0.635 101 A CB -1.257 17.750 19.000 0.011 0.000 0.810 101 A HN 0.980 nan 8.150 nan 0.000 0.446 102 G N -0.868 107.948 108.800 0.027 0.000 2.225 102 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.264 102 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.264 102 G C -0.165 174.740 174.900 0.010 0.000 1.060 102 G CA 0.565 45.685 45.100 0.032 0.000 0.833 102 G HN 0.833 nan 8.290 nan 0.000 0.498 103 E N -0.040 120.159 120.200 -0.002 0.000 2.238 103 E HA 0.641 4.990 4.350 -0.001 0.000 0.267 103 E C 0.701 177.295 176.600 -0.010 0.000 0.887 103 E CA -1.415 54.935 56.400 -0.084 0.000 0.769 103 E CB 1.216 30.838 29.700 -0.129 0.000 1.187 103 E HN 0.418 nan 8.360 nan 0.000 0.416 104 W N 2.406 123.700 121.300 -0.011 0.000 2.576 104 W HA 0.687 5.346 4.660 -0.000 0.000 0.360 104 W C -0.884 175.603 176.519 -0.054 0.000 1.109 104 W CA -0.895 56.432 57.345 -0.030 0.000 1.237 104 W CB 0.656 30.092 29.460 -0.040 0.000 1.369 104 W HN 0.555 nan 8.180 nan 0.000 0.609 105 T N -0.365 114.331 114.554 0.237 0.000 2.916 105 T HA 0.672 5.022 4.350 -0.001 0.000 0.305 105 T C -1.822 172.905 174.700 0.044 0.000 1.119 105 T CA -0.774 61.340 62.100 0.024 0.000 1.008 105 T CB 2.233 71.029 68.868 -0.121 0.000 1.129 105 T HN 0.530 nan 8.240 nan 0.000 0.480 106 L N 2.047 123.238 121.223 -0.052 0.000 2.431 106 L HA 0.569 4.908 4.340 -0.001 0.000 0.266 106 L C -1.213 175.500 176.870 -0.262 0.000 0.978 106 L CA -0.517 54.263 54.840 -0.100 0.000 0.822 106 L CB 1.987 44.112 42.059 0.109 0.000 1.310 106 L HN 0.842 nan 8.230 nan 0.000 0.409 107 H N 3.224 122.325 119.070 0.052 0.000 2.595 107 H HA 0.556 5.112 4.556 -0.001 0.000 0.313 107 H C -0.560 174.806 175.328 0.063 0.000 1.023 107 H CA -0.270 55.823 56.048 0.074 0.000 1.218 107 H CB 1.879 31.687 29.762 0.076 0.000 1.403 107 H HN 0.632 nan 8.280 nan 0.000 0.477 108 T N 1.538 116.187 114.554 0.159 0.000 2.612 108 T HA 0.459 4.808 4.350 -0.001 0.000 0.296 108 T C -1.003 173.705 174.700 0.013 0.000 1.148 108 T CA -0.364 61.810 62.100 0.124 0.000 1.077 108 T CB 1.086 70.039 68.868 0.142 0.000 1.591 108 T HN 0.364 nan 8.240 nan 0.000 0.479 109 V N 0.538 120.441 119.914 -0.017 0.000 2.864 109 V HA 0.771 4.890 4.120 -0.001 0.000 0.314 109 V C -0.391 175.620 176.094 -0.139 0.000 1.073 109 V CA -1.054 61.138 62.300 -0.180 0.000 0.956 109 V CB 1.510 33.107 31.823 -0.377 0.000 1.023 109 V HN 0.949 nan 8.190 nan 0.000 0.435 110 K N 4.907 125.189 120.400 -0.196 0.000 2.383 110 K HA 0.371 4.690 4.320 -0.001 0.000 0.286 110 K C -2.252 174.159 176.600 -0.314 0.000 1.051 110 K CA -1.350 54.742 56.287 -0.324 0.000 0.974 110 K CB 0.667 32.896 32.500 -0.452 0.000 0.968 110 K HN 0.720 nan 8.250 nan 0.000 0.475 111 P HA 0.061 nan 4.420 nan 0.000 0.272 111 P C -0.199 176.920 177.300 -0.301 0.000 1.223 111 P CA -0.313 62.606 63.100 -0.302 0.000 0.784 111 P CB 0.989 32.527 31.700 -0.270 0.000 0.923 112 G N 1.141 109.753 108.800 -0.314 0.000 2.504 112 G HA2 0.361 4.320 3.960 -0.001 0.000 0.288 112 G HA3 0.361 4.320 3.960 -0.001 0.000 0.288 112 G C -0.381 174.385 174.900 -0.223 0.000 1.182 112 G CA -0.622 44.331 45.100 -0.244 0.000 0.894 112 G HN 0.365 nan 8.290 nan 0.000 0.521 113 V N 0.249 120.077 119.914 -0.143 0.000 2.673 113 V HA 0.298 4.418 4.120 -0.001 0.000 0.303 113 V C 0.687 176.732 176.094 -0.081 0.000 1.046 113 V CA 0.098 62.349 62.300 -0.082 0.000 1.126 113 V CB 0.888 32.689 31.823 -0.037 0.000 0.934 113 V HN 0.773 nan 8.190 nan 0.000 0.487 114 V N 3.533 123.428 119.914 -0.031 0.000 2.789 114 V HA 0.696 4.815 4.120 -0.001 0.000 0.311 114 V C -0.388 175.744 176.094 0.064 0.000 1.073 114 V CA -1.078 61.228 62.300 0.011 0.000 0.921 114 V CB 2.245 34.085 31.823 0.028 0.000 1.009 114 V HN 0.734 nan 8.190 nan 0.000 0.426 115 N N 3.766 122.496 118.700 0.051 0.000 2.513 115 N HA 0.350 5.090 4.740 -0.001 0.000 0.274 115 N C -0.084 175.457 175.510 0.051 0.000 1.189 115 N CA -0.220 52.857 53.050 0.045 0.000 0.975 115 N CB 0.934 39.437 38.487 0.028 0.000 1.157 115 N HN 1.052 nan 8.380 nan 0.000 0.465 116 N N -0.310 118.410 118.700 0.034 0.000 2.366 116 N HA 0.215 4.955 4.740 -0.001 0.000 0.277 116 N C 0.716 176.232 175.510 0.010 0.000 1.275 116 N CA -0.290 52.768 53.050 0.014 0.000 0.964 116 N CB -0.119 38.366 38.487 -0.004 0.000 1.167 116 N HN 0.400 nan 8.380 nan 0.000 0.568 117 A N -0.672 122.147 122.820 -0.002 0.000 1.978 117 A HA 0.029 4.349 4.320 -0.001 0.000 0.220 117 A C 1.895 179.481 177.584 0.003 0.000 1.170 117 A CA 2.014 54.051 52.037 -0.000 0.000 0.636 117 A CB -1.321 17.675 19.000 -0.007 0.000 0.810 117 A HN 0.890 nan 8.150 nan 0.000 0.448 118 A N -1.837 120.984 122.820 0.002 0.000 2.278 118 A HA 0.438 4.757 4.320 -0.001 0.000 0.212 118 A C 1.658 179.246 177.584 0.006 0.000 1.213 118 A CA 1.041 53.080 52.037 0.004 0.000 0.840 118 A CB -0.995 18.007 19.000 0.002 0.000 0.866 118 A HN 1.870 nan 8.150 nan 0.000 0.489 119 G N -1.407 107.398 108.800 0.009 0.000 2.143 119 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.249 119 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.249 119 G C 0.104 175.011 174.900 0.011 0.000 0.981 119 G CA 0.202 45.309 45.100 0.011 0.000 0.665 119 G HN 0.835 nan 8.290 nan 0.000 0.528 120 V N 2.717 122.639 119.914 0.013 0.000 2.407 120 V HA 0.476 4.596 4.120 -0.001 0.000 0.278 120 V C -1.215 174.893 176.094 0.024 0.000 1.037 120 V CA -1.579 60.730 62.300 0.015 0.000 0.900 120 V CB 1.582 33.412 31.823 0.011 0.000 0.983 120 V HN 0.237 nan 8.190 nan 0.000 0.459 121 P HA 0.209 nan 4.420 nan 0.000 0.271 121 P C -0.728 176.609 177.300 0.062 0.000 1.216 121 P CA -0.166 62.958 63.100 0.039 0.000 0.776 121 P CB 0.916 32.632 31.700 0.027 0.000 0.881 122 M N 1.842 121.501 119.600 0.099 0.000 2.423 122 M HA 0.472 4.952 4.480 -0.001 0.000 0.335 122 M C 0.600 177.033 176.300 0.223 0.000 1.177 122 M CA -0.838 54.560 55.300 0.163 0.000 1.038 122 M CB 1.985 34.707 32.600 0.204 0.000 1.641 122 M HN 0.351 nan 8.290 nan 0.000 0.455 123 A N 3.222 126.230 122.820 0.314 0.000 2.445 123 A HA 0.468 4.788 4.320 -0.001 0.000 0.242 123 A C -2.426 175.385 177.584 0.379 0.000 1.075 123 A CA -1.181 51.057 52.037 0.335 0.000 0.777 123 A CB -0.773 18.443 19.000 0.360 0.000 1.013 123 A HN 0.422 nan 8.150 nan 0.000 0.493 124 P HA 0.110 nan 4.420 nan 0.000 0.264 124 P C -0.505 176.859 177.300 0.107 0.000 1.179 124 P CA 1.035 64.179 63.100 0.072 0.000 0.763 124 P CB 0.190 31.908 31.700 0.030 0.000 0.806 125 H N 0.761 119.757 119.070 -0.123 0.000 3.003 125 H HA 0.515 5.070 4.556 -0.001 0.000 0.327 125 H C -1.517 173.666 175.328 -0.240 0.000 1.353 125 H CA -0.954 54.831 56.048 -0.437 0.000 1.142 125 H CB 0.595 29.808 29.762 -0.915 0.000 1.864 125 H HN 0.174 nan 8.280 nan 0.000 0.529 126 I N 2.110 122.571 120.570 -0.182 0.000 2.406 126 I HA 0.173 4.342 4.170 -0.001 0.000 0.290 126 I C -0.382 175.742 176.117 0.013 0.000 0.999 126 I CA -0.799 60.451 61.300 -0.083 0.000 1.124 126 I CB 1.700 39.629 38.000 -0.120 0.000 1.289 126 I HN 0.393 nan 8.210 nan 0.000 0.441 127 N N 7.748 126.542 118.700 0.157 0.000 2.444 127 N HA 0.522 5.261 4.740 -0.001 0.000 0.271 127 N C -0.796 174.834 175.510 0.200 0.000 1.069 127 N CA -0.098 53.087 53.050 0.224 0.000 0.965 127 N CB 2.064 40.745 38.487 0.323 0.000 1.092 127 N HN 0.413 nan 8.380 nan 0.000 0.476 128 I N 0.768 121.464 120.570 0.211 0.000 2.545 128 I HA 0.206 4.376 4.170 -0.001 0.000 0.292 128 I C -0.267 175.991 176.117 0.236 0.000 1.040 128 I CA -0.579 60.813 61.300 0.153 0.000 1.068 128 I CB 2.017 40.068 38.000 0.085 0.000 1.251 128 I HN 0.230 nan 8.210 nan 0.000 0.424 129 S N 5.747 121.540 115.700 0.155 0.000 2.498 129 S HA 0.555 5.025 4.470 -0.001 0.000 0.317 129 S C -0.854 173.685 174.600 -0.102 0.000 1.090 129 S CA -0.435 57.808 58.200 0.072 0.000 1.089 129 S CB 1.525 64.832 63.200 0.179 0.000 0.997 129 S HN 0.360 nan 8.310 nan 0.000 0.470 130 L N 4.587 125.666 121.223 -0.239 0.000 2.282 130 L HA 0.714 5.054 4.340 -0.001 0.000 0.288 130 L C -1.712 174.949 176.870 -0.348 0.000 1.033 130 L CA -0.235 54.495 54.840 -0.184 0.000 0.807 130 L CB 0.063 42.053 42.059 -0.116 0.000 1.209 130 L HN 0.488 nan 8.230 nan 0.000 0.423 131 F N 4.313 124.294 119.950 0.051 0.000 2.532 131 F HA 0.915 5.441 4.527 -0.001 0.000 0.321 131 F C 0.286 176.141 175.800 0.091 0.000 1.089 131 F CA -0.221 57.842 58.000 0.106 0.000 0.926 131 F CB 1.945 41.079 39.000 0.223 0.000 1.168 131 F HN 0.726 nan 8.300 nan 0.000 0.459 132 A N 1.914 124.865 122.820 0.218 0.000 2.522 132 A HA 0.518 4.838 4.320 -0.001 0.000 0.294 132 A C -1.181 176.436 177.584 0.055 0.000 1.001 132 A CA -1.103 51.009 52.037 0.124 0.000 0.642 132 A CB 1.115 20.176 19.000 0.101 0.000 1.326 132 A HN 0.813 nan 8.150 nan 0.000 0.435 133 R N 0.514 121.026 120.500 0.020 0.000 2.484 133 R HA 0.388 4.728 4.340 -0.001 0.000 0.293 133 R C 1.017 177.311 176.300 -0.010 0.000 1.023 133 R CA 1.726 57.813 56.100 -0.021 0.000 1.037 133 R CB -0.080 30.184 30.300 -0.058 0.000 0.951 133 R HN 2.518 nan 8.270 nan 0.000 0.418 134 G N 3.839 112.628 108.800 -0.018 0.000 2.176 134 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.232 134 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.232 134 G C 0.068 174.950 174.900 -0.031 0.000 0.986 134 G CA 0.104 45.192 45.100 -0.020 0.000 0.643 134 G HN 0.583 nan 8.290 nan 0.000 0.522 135 I N 1.855 122.408 120.570 -0.029 0.000 2.390 135 I HA 0.272 4.441 4.170 -0.001 0.000 0.283 135 I C 0.926 177.019 176.117 -0.039 0.000 1.016 135 I CA -1.029 60.235 61.300 -0.061 0.000 1.151 135 I CB 1.256 39.207 38.000 -0.082 0.000 1.293 135 I HN -0.069 nan 8.210 nan 0.000 0.458 136 N N 5.252 123.919 118.700 -0.054 0.000 2.142 136 N HA 0.024 4.763 4.740 -0.001 0.000 0.186 136 N C 0.348 175.842 175.510 -0.027 0.000 1.023 136 N CA 1.365 54.395 53.050 -0.034 0.000 0.852 136 N CB 0.625 39.087 38.487 -0.042 0.000 0.998 136 N HN 0.510 nan 8.380 nan 0.000 0.424 137 I N 1.615 122.130 120.570 -0.091 0.000 2.582 137 I HA 0.086 4.256 4.170 -0.001 0.000 0.292 137 I C -0.304 175.638 176.117 -0.291 0.000 1.066 137 I CA -0.912 60.311 61.300 -0.128 0.000 1.053 137 I CB 1.514 39.411 38.000 -0.172 0.000 1.241 137 I HN 0.153 nan 8.210 nan 0.000 0.421 138 H N 6.716 125.549 119.070 -0.396 0.000 2.871 138 H HA 0.194 4.749 4.556 -0.001 0.000 0.355 138 H C -1.338 173.570 175.328 -0.701 0.000 1.092 138 H CA -0.223 55.393 56.048 -0.719 0.000 1.420 138 H CB 0.505 29.389 29.762 -1.463 0.000 1.400 138 H HN 0.479 nan 8.280 nan 0.000 0.604 139 L N 3.434 124.256 121.223 -0.669 0.000 2.289 139 L HA 0.204 4.544 4.340 -0.001 0.000 0.285 139 L C 0.367 177.023 176.870 -0.356 0.000 1.049 139 L CA -0.566 53.901 54.840 -0.622 0.000 0.804 139 L CB 0.802 42.319 42.059 -0.903 0.000 1.195 139 L HN 0.570 nan 8.230 nan 0.000 0.428 140 H N 1.482 120.554 119.070 0.004 0.000 2.459 140 H HA 0.510 5.066 4.556 -0.001 0.000 0.332 140 H C -0.330 175.270 175.328 0.454 0.000 1.094 140 H CA -0.176 56.020 56.048 0.246 0.000 1.224 140 H CB 2.198 32.128 29.762 0.280 0.000 1.449 140 H HN 0.527 nan 8.280 nan 0.000 0.484 141 T N 2.137 117.047 114.554 0.592 0.000 2.681 141 T HA 0.548 4.898 4.350 -0.001 0.000 0.296 141 T C -0.968 174.008 174.700 0.461 0.000 1.157 141 T CA -0.756 61.644 62.100 0.499 0.000 1.025 141 T CB 1.828 70.910 68.868 0.358 0.000 1.441 141 T HN 0.614 nan 8.240 nan 0.000 0.504 142 R N 0.804 121.532 120.500 0.380 0.000 2.673 142 R HA 0.612 4.952 4.340 -0.001 0.000 0.281 142 R C -1.403 174.797 176.300 -0.167 0.000 0.991 142 R CA -0.821 55.356 56.100 0.129 0.000 0.896 142 R CB 2.146 32.520 30.300 0.124 0.000 1.201 142 R HN 0.524 nan 8.270 nan 0.000 0.457 143 L N 3.042 123.968 121.223 -0.495 0.000 2.287 143 L HA 0.509 4.849 4.340 -0.001 0.000 0.287 143 L C -1.489 174.891 176.870 -0.817 0.000 1.022 143 L CA -0.507 53.753 54.840 -0.967 0.000 0.814 143 L CB 0.554 41.935 42.059 -1.130 0.000 1.217 143 L HN 0.565 nan 8.230 nan 0.000 0.420 144 Y N 3.583 123.512 120.300 -0.618 0.000 2.602 144 Y HA 0.580 5.129 4.550 -0.001 0.000 0.330 144 Y C -0.558 174.960 175.900 -0.637 0.000 1.114 144 Y CA -0.416 57.421 58.100 -0.438 0.000 1.182 144 Y CB 1.665 40.054 38.460 -0.118 0.000 1.305 144 Y HN 0.363 nan 8.280 nan 0.000 0.502 145 F N 0.431 120.387 119.950 0.011 0.000 2.480 145 F HA 0.240 4.767 4.527 -0.000 0.000 0.329 145 F C 0.947 176.772 175.800 0.042 0.000 1.091 145 F CA -1.353 56.572 58.000 -0.125 0.000 0.972 145 F CB 0.926 39.686 39.000 -0.401 0.000 1.150 145 F HN 0.534 nan 8.300 nan 0.000 0.467 146 D N -0.133 120.438 120.400 0.285 0.000 2.312 146 D HA -0.157 4.483 4.640 -0.001 0.000 0.211 146 D C 0.640 177.061 176.300 0.201 0.000 0.964 146 D CA 0.849 54.981 54.000 0.219 0.000 0.877 146 D CB -0.552 40.369 40.800 0.202 0.000 0.924 146 D HN 0.580 nan 8.370 nan 0.000 0.515 147 D N -0.120 120.430 120.400 0.251 0.000 2.460 147 D HA 0.011 4.651 4.640 -0.001 0.000 0.229 147 D C 0.230 176.604 176.300 0.122 0.000 1.170 147 D CA -0.154 53.952 54.000 0.175 0.000 0.827 147 D CB -0.078 40.841 40.800 0.199 0.000 0.973 147 D HN 0.083 nan 8.370 nan 0.000 0.496 148 E N -0.115 120.163 120.200 0.130 0.000 3.191 148 E HA 0.274 4.624 4.350 -0.001 0.000 0.192 148 E C 1.152 177.805 176.600 0.089 0.000 0.972 148 E CA -0.154 56.308 56.400 0.103 0.000 1.266 148 E CB 0.943 30.731 29.700 0.146 0.000 1.076 148 E HN 0.267 nan 8.360 nan 0.000 0.462 149 A N 0.976 123.840 122.820 0.074 0.000 1.903 149 A HA -0.315 4.004 4.320 -0.001 0.000 0.219 149 A C 2.126 179.728 177.584 0.031 0.000 1.191 149 A CA 1.746 53.812 52.037 0.048 0.000 0.638 149 A CB -0.322 18.704 19.000 0.044 0.000 0.823 149 A HN 0.251 nan 8.150 nan 0.000 0.451 150 Q N -0.940 118.879 119.800 0.031 0.000 2.045 150 Q HA -0.178 4.162 4.340 -0.001 0.000 0.206 150 Q C 2.485 178.499 176.000 0.022 0.000 0.991 150 Q CA 1.726 57.542 55.803 0.021 0.000 0.851 150 Q CB -0.424 28.325 28.738 0.018 0.000 0.911 150 Q HN 0.717 nan 8.270 nan 0.000 0.418 151 A N 1.313 124.155 122.820 0.036 0.000 1.898 151 A HA -0.208 4.112 4.320 -0.001 0.000 0.216 151 A C 1.760 179.369 177.584 0.042 0.000 1.181 151 A CA 1.550 53.615 52.037 0.048 0.000 0.620 151 A CB -0.526 18.517 19.000 0.072 0.000 0.819 151 A HN 0.306 nan 8.150 nan 0.000 0.442 152 N N 0.773 119.491 118.700 0.030 0.000 2.104 152 N HA -0.143 4.597 4.740 -0.001 0.000 0.190 152 N C 1.819 177.285 175.510 -0.073 0.000 1.024 152 N CA 1.608 54.627 53.050 -0.052 0.000 0.853 152 N CB -0.658 37.791 38.487 -0.064 0.000 1.008 152 N HN 0.478 nan 8.380 nan 0.000 0.424 153 A N 0.935 123.735 122.820 -0.033 0.000 1.978 153 A HA -0.125 4.195 4.320 -0.001 0.000 0.220 153 A C 1.866 179.435 177.584 -0.025 0.000 1.170 153 A CA 1.445 53.465 52.037 -0.028 0.000 0.636 153 A CB -0.215 18.778 19.000 -0.011 0.000 0.810 153 A HN 0.290 nan 8.150 nan 0.000 0.448 154 K N -1.586 118.805 120.400 -0.014 0.000 2.358 154 K HA 0.148 4.467 4.320 -0.001 0.000 0.197 154 K C 0.020 176.619 176.600 -0.002 0.000 1.025 154 K CA -0.318 55.965 56.287 -0.005 0.000 1.104 154 K CB 0.051 32.555 32.500 0.007 0.000 0.855 154 K HN 0.397 nan 8.250 nan 0.000 0.531 155 C N 3.757 123.048 119.300 -0.015 0.000 2.648 155 C HA 0.092 4.552 4.460 -0.001 0.000 0.415 155 C C -0.792 174.189 174.990 -0.014 0.000 1.366 155 C CA -1.807 57.211 59.018 0.001 0.000 1.756 155 C CB 0.451 28.174 27.740 -0.029 0.000 2.549 155 C HN 0.356 nan 8.230 nan 0.000 0.597 156 P HA -0.084 nan 4.420 nan 0.000 0.221 156 P C 1.468 178.756 177.300 -0.021 0.000 1.150 156 P CA 1.360 64.455 63.100 -0.009 0.000 0.800 156 P CB 0.103 31.800 31.700 -0.006 0.000 0.787 157 V N 0.098 119.994 119.914 -0.029 0.000 2.302 157 V HA -0.166 3.953 4.120 -0.001 0.000 0.243 157 V C 2.662 178.755 176.094 -0.002 0.000 1.036 157 V CA 1.235 63.499 62.300 -0.060 0.000 1.020 157 V CB -1.322 30.417 31.823 -0.139 0.000 0.657 157 V HN -0.013 nan 8.190 nan 0.000 0.453 158 L N 0.885 122.088 121.223 -0.034 0.000 2.127 158 L HA -0.153 4.187 4.340 -0.001 0.000 0.211 158 L C 2.178 179.029 176.870 -0.031 0.000 1.089 158 L CA 1.786 56.578 54.840 -0.082 0.000 0.757 158 L CB -1.078 40.783 42.059 -0.330 0.000 0.899 158 L HN 0.386 nan 8.230 nan 0.000 0.434 159 N N -0.825 117.858 118.700 -0.029 0.000 2.453 159 N HA -0.114 4.626 4.740 -0.001 0.000 0.183 159 N C 1.756 177.273 175.510 0.011 0.000 1.041 159 N CA 0.829 53.871 53.050 -0.012 0.000 0.900 159 N CB 0.003 38.480 38.487 -0.016 0.000 0.961 159 N HN 0.404 nan 8.380 nan 0.000 0.443 160 L N 0.841 122.083 121.223 0.032 0.000 2.313 160 L HA 0.089 4.429 4.340 -0.001 0.000 0.214 160 L C 0.620 177.537 176.870 0.077 0.000 1.119 160 L CA 0.302 55.175 54.840 0.055 0.000 0.809 160 L CB -0.041 42.057 42.059 0.066 0.000 0.933 160 L HN 0.015 nan 8.230 nan 0.000 0.449 161 I N 0.413 121.032 120.570 0.082 0.000 2.421 161 I HA -0.042 4.128 4.170 -0.001 0.000 0.291 161 I C 1.360 177.494 176.117 0.027 0.000 1.089 161 I CA -0.005 61.334 61.300 0.064 0.000 1.354 161 I CB 0.736 38.769 38.000 0.055 0.000 1.413 161 I HN 0.168 nan 8.210 nan 0.000 0.513 162 E N 4.224 124.438 120.200 0.024 0.000 2.065 162 E HA -0.220 4.130 4.350 -0.001 0.000 0.201 162 E C 0.340 176.942 176.600 0.002 0.000 1.016 162 E CA 1.193 57.600 56.400 0.013 0.000 0.818 162 E CB 0.023 29.730 29.700 0.012 0.000 0.749 162 E HN 0.575 nan 8.360 nan 0.000 0.453 163 Q N 0.145 119.943 119.800 -0.003 0.000 2.331 163 Q HA 0.118 4.457 4.340 -0.001 0.000 0.257 163 Q C -1.873 174.117 176.000 -0.015 0.000 0.957 163 Q CA -1.911 53.886 55.803 -0.010 0.000 0.923 163 Q CB 1.286 30.015 28.738 -0.014 0.000 1.212 163 Q HN -0.006 nan 8.270 nan 0.000 0.443 164 P HA -0.214 nan 4.420 nan 0.000 0.217 164 P C 0.699 177.986 177.300 -0.023 0.000 1.151 164 P CA 1.457 64.546 63.100 -0.019 0.000 0.849 164 P CB 0.507 32.197 31.700 -0.016 0.000 0.787 165 Q N -0.838 118.949 119.800 -0.022 0.000 2.170 165 Q HA -0.106 4.234 4.340 -0.001 0.000 0.203 165 Q C 2.149 178.129 176.000 -0.033 0.000 0.976 165 Q CA 1.325 57.113 55.803 -0.025 0.000 0.858 165 Q CB -0.683 28.040 28.738 -0.024 0.000 0.907 165 Q HN 0.325 nan 8.270 nan 0.000 0.433 166 R N 0.044 120.522 120.500 -0.038 0.000 2.153 166 R HA 0.086 4.426 4.340 -0.001 0.000 0.218 166 R C 2.096 178.365 176.300 -0.052 0.000 1.072 166 R CA 0.633 56.700 56.100 -0.054 0.000 0.990 166 R CB -0.044 30.221 30.300 -0.059 0.000 0.889 166 R HN 0.217 nan 8.270 nan 0.000 0.452 167 R N 0.999 121.476 120.500 -0.038 0.000 2.120 167 R HA -0.125 4.215 4.340 -0.001 0.000 0.234 167 R C 1.742 178.027 176.300 -0.026 0.000 1.123 167 R CA 1.277 57.354 56.100 -0.039 0.000 0.975 167 R CB -0.083 30.185 30.300 -0.053 0.000 0.866 167 R HN 0.365 nan 8.270 nan 0.000 0.446 168 E N -0.121 120.068 120.200 -0.017 0.000 2.338 168 E HA -0.123 4.227 4.350 -0.001 0.000 0.197 168 E C 1.725 178.345 176.600 0.033 0.000 1.007 168 E CA 1.453 57.857 56.400 0.007 0.000 0.849 168 E CB -0.031 29.669 29.700 0.001 0.000 0.774 168 E HN 0.446 nan 8.360 nan 0.000 0.506 169 T N -1.005 113.554 114.554 0.007 0.000 3.035 169 T HA -0.022 4.328 4.350 -0.001 0.000 0.268 169 T C 1.656 176.436 174.700 0.132 0.000 1.109 169 T CA 0.488 62.584 62.100 -0.006 0.000 1.119 169 T CB -0.051 68.755 68.868 -0.102 0.000 0.900 169 T HN 0.108 nan 8.240 nan 0.000 0.503 170 L N 0.233 121.570 121.223 0.191 0.000 2.607 170 L HA 0.454 4.793 4.340 -0.001 0.000 0.228 170 L C 0.393 177.463 176.870 0.334 0.000 1.123 170 L CA 0.017 55.071 54.840 0.356 0.000 0.890 170 L CB 0.028 42.236 42.059 0.247 0.000 1.103 170 L HN 0.306 nan 8.230 nan 0.000 0.468 171 I N 0.956 121.692 120.570 0.276 0.000 2.328 171 I HA 0.274 4.443 4.170 -0.001 0.000 0.287 171 I C 0.580 176.840 176.117 0.237 0.000 1.012 171 I CA -0.392 61.017 61.300 0.182 0.000 1.195 171 I CB 1.424 39.490 38.000 0.110 0.000 1.350 171 I HN -0.041 nan 8.210 nan 0.000 0.464 172 A N 5.360 128.266 122.820 0.144 0.000 2.425 172 A HA 0.546 4.865 4.320 -0.001 0.000 0.249 172 A C 0.436 178.187 177.584 0.278 0.000 1.084 172 A CA -0.385 51.793 52.037 0.235 0.000 0.781 172 A CB 0.198 19.222 19.000 0.039 0.000 1.019 172 A HN 0.745 nan 8.150 nan 0.000 0.490 173 K N 2.666 123.237 120.400 0.285 0.000 2.253 173 K HA 0.436 4.756 4.320 -0.001 0.000 0.277 173 K C 0.189 176.942 176.600 0.255 0.000 1.053 173 K CA -0.527 55.903 56.287 0.239 0.000 0.892 173 K CB 0.387 32.973 32.500 0.143 0.000 1.102 173 K HN 0.909 nan 8.250 nan 0.000 0.469 174 R N 1.370 122.024 120.500 0.257 0.000 2.537 174 R HA 0.380 4.720 4.340 -0.001 0.000 0.280 174 R C 0.177 176.429 176.300 -0.080 0.000 1.058 174 R CA 0.712 56.796 56.100 -0.027 0.000 1.057 174 R CB -0.230 30.053 30.300 -0.028 0.000 0.973 174 R HN 1.015 nan 8.270 nan 0.000 0.438 175 C N 0.573 119.764 119.300 -0.181 0.000 3.258 175 C HA 0.697 5.157 4.460 -0.001 0.000 0.376 175 C C -1.015 173.892 174.990 -0.137 0.000 1.869 175 C CA -0.972 57.982 59.018 -0.107 0.000 1.189 175 C CB 1.386 29.093 27.740 -0.055 0.000 2.230 175 C HN 0.917 nan 8.230 nan 0.000 0.432 176 E N -0.324 119.826 120.200 -0.084 0.000 2.308 176 E HA 0.710 5.060 4.350 -0.001 0.000 0.275 176 E C -1.985 174.590 176.600 -0.041 0.000 0.890 176 E CA -0.462 55.898 56.400 -0.068 0.000 0.754 176 E CB 2.372 32.041 29.700 -0.052 0.000 1.207 176 E HN 0.678 nan 8.360 nan 0.000 0.426 177 V N 4.617 124.513 119.914 -0.029 0.000 2.482 177 V HA 0.239 4.359 4.120 -0.001 0.000 0.295 177 V C -0.571 175.524 176.094 0.002 0.000 1.026 177 V CA -0.608 61.685 62.300 -0.012 0.000 0.856 177 V CB 1.693 33.509 31.823 -0.010 0.000 1.001 177 V HN 0.984 nan 8.190 nan 0.000 0.424 178 D N 4.240 124.642 120.400 0.003 0.000 2.723 178 D HA -0.203 4.437 4.640 -0.001 0.000 0.236 178 D C 1.262 177.564 176.300 0.004 0.000 1.138 178 D CA 1.323 55.327 54.000 0.008 0.000 0.676 178 D CB -0.711 40.100 40.800 0.019 0.000 1.069 178 D HN 1.445 nan 8.370 nan 0.000 0.430 179 G N 0.333 109.131 108.800 -0.004 0.000 2.155 179 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.257 179 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.257 179 G C 0.252 175.147 174.900 -0.008 0.000 0.983 179 G CA 1.041 46.136 45.100 -0.008 0.000 0.676 179 G HN 0.588 nan 8.290 nan 0.000 0.528 180 K N 0.506 120.904 120.400 -0.004 0.000 2.156 180 K HA 0.577 4.897 4.320 -0.001 0.000 0.254 180 K C 0.151 176.735 176.600 -0.027 0.000 0.950 180 K CA -0.382 55.906 56.287 0.002 0.000 0.849 180 K CB 0.857 33.379 32.500 0.036 0.000 1.100 180 K HN 0.011 nan 8.250 nan 0.000 0.434 181 T N 2.151 116.683 114.554 -0.036 0.000 2.769 181 T HA 0.346 4.696 4.350 -0.001 0.000 0.293 181 T C -0.398 174.228 174.700 -0.124 0.000 0.931 181 T CA -0.321 61.710 62.100 -0.116 0.000 1.139 181 T CB 0.780 69.583 68.868 -0.107 0.000 0.881 181 T HN 0.600 nan 8.240 nan 0.000 0.532 182 A N 3.473 126.159 122.820 -0.222 0.000 2.430 182 A HA 0.845 5.164 4.320 -0.001 0.000 0.300 182 A C -1.675 175.730 177.584 -0.299 0.000 1.124 182 A CA -0.928 51.026 52.037 -0.138 0.000 0.766 182 A CB 1.313 20.277 19.000 -0.060 0.000 1.328 182 A HN 0.748 nan 8.150 nan 0.000 0.424 183 Y N -0.328 120.021 120.300 0.081 0.000 2.421 183 Y HA 0.620 5.170 4.550 -0.001 0.000 0.339 183 Y C 0.157 176.088 175.900 0.051 0.000 0.996 183 Y CA -0.550 57.616 58.100 0.110 0.000 1.046 183 Y CB 1.954 40.534 38.460 0.201 0.000 1.226 183 Y HN 0.771 nan 8.280 nan 0.000 0.445 184 R N 3.046 123.671 120.500 0.210 0.000 2.255 184 R HA 0.518 4.858 4.340 -0.001 0.000 0.326 184 R C -1.954 174.482 176.300 0.227 0.000 0.986 184 R CA -0.474 55.691 56.100 0.109 0.000 0.847 184 R CB 0.500 30.826 30.300 0.044 0.000 1.111 184 R HN 0.655 nan 8.270 nan 0.000 0.452 185 F N 4.693 124.649 119.950 0.011 0.000 2.532 185 F HA 0.337 4.864 4.527 -0.001 0.000 0.365 185 F C -1.143 174.754 175.800 0.162 0.000 1.112 185 F CA -1.039 57.026 58.000 0.108 0.000 1.082 185 F CB 0.918 40.025 39.000 0.179 0.000 1.319 185 F HN 0.508 nan 8.300 nan 0.000 0.457 186 D N 5.966 126.233 120.400 -0.222 0.000 2.210 186 D HA 0.399 5.038 4.640 -0.001 0.000 0.249 186 D C -0.066 176.025 176.300 -0.348 0.000 1.062 186 D CA 0.200 54.126 54.000 -0.124 0.000 0.891 186 D CB 2.135 42.971 40.800 0.061 0.000 1.186 186 D HN 0.388 nan 8.370 nan 0.000 0.432 187 I N 2.185 122.695 120.570 -0.100 0.000 2.354 187 I HA 0.277 4.447 4.170 -0.001 0.000 0.292 187 I C 0.364 176.551 176.117 0.116 0.000 0.989 187 I CA -0.671 60.589 61.300 -0.068 0.000 1.188 187 I CB 1.117 39.177 38.000 0.099 0.000 1.342 187 I HN -0.050 nan 8.210 nan 0.000 0.457 188 R N 6.656 127.194 120.500 0.062 0.000 2.275 188 R HA 0.427 4.767 4.340 -0.001 0.000 0.326 188 R C 0.641 177.048 176.300 0.178 0.000 0.973 188 R CA -0.490 55.678 56.100 0.115 0.000 0.854 188 R CB 1.515 31.818 30.300 0.005 0.000 1.156 188 R HN 0.692 nan 8.270 nan 0.000 0.487 189 I N 0.823 121.536 120.570 0.238 0.000 2.315 189 I HA -0.226 3.944 4.170 -0.001 0.000 0.248 189 I C 1.088 177.337 176.117 0.221 0.000 1.117 189 I CA 1.476 62.946 61.300 0.282 0.000 1.404 189 I CB 0.092 38.165 38.000 0.121 0.000 1.071 189 I HN 0.511 nan 8.210 nan 0.000 0.419 190 Q N -0.301 119.573 119.800 0.124 0.000 2.435 190 Q HA 0.474 4.814 4.340 -0.001 0.000 0.282 190 Q C -0.385 175.632 176.000 0.030 0.000 1.020 190 Q CA 0.035 55.882 55.803 0.072 0.000 0.820 190 Q CB 2.224 30.992 28.738 0.051 0.000 1.436 190 Q HN 0.280 nan 8.270 nan 0.000 0.395 191 G N 1.939 110.745 108.800 0.010 0.000 2.508 191 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.220 191 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.220 191 G C -0.858 174.024 174.900 -0.031 0.000 1.287 191 G CA -0.229 44.863 45.100 -0.015 0.000 0.916 191 G HN 0.690 nan 8.290 nan 0.000 0.574 192 E N 1.458 121.631 120.200 -0.046 0.000 2.765 192 E HA 0.289 4.639 4.350 -0.001 0.000 0.256 192 E C 1.426 177.984 176.600 -0.071 0.000 0.935 192 E CA 1.577 57.942 56.400 -0.059 0.000 0.954 192 E CB -0.252 29.403 29.700 -0.074 0.000 0.908 192 E HN 2.251 nan 8.360 nan 0.000 0.500 193 G N 3.939 112.698 108.800 -0.068 0.000 2.225 193 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.267 193 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.267 193 G C 0.184 175.029 174.900 -0.092 0.000 1.024 193 G CA 0.740 45.792 45.100 -0.081 0.000 0.784 193 G HN 0.674 nan 8.290 nan 0.000 0.507 194 E N 0.712 120.866 120.200 -0.076 0.000 2.465 194 E HA 0.241 4.591 4.350 -0.001 0.000 0.260 194 E C 0.738 177.228 176.600 -0.183 0.000 0.980 194 E CA 0.314 56.668 56.400 -0.076 0.000 0.927 194 E CB 0.256 29.939 29.700 -0.028 0.000 0.934 194 E HN 0.256 nan 8.360 nan 0.000 0.459 195 T N 3.154 117.525 114.554 -0.304 0.000 2.930 195 T HA 0.071 4.420 4.350 -0.001 0.000 0.306 195 T C -0.030 174.157 174.700 -0.854 0.000 1.045 195 T CA -0.649 61.115 62.100 -0.560 0.000 1.134 195 T CB 0.915 69.358 68.868 -0.708 0.000 0.961 195 T HN 0.257 nan 8.240 nan 0.000 0.545 196 V N 3.967 123.495 119.914 -0.643 0.000 2.637 196 V HA 0.271 4.390 4.120 -0.001 0.000 0.296 196 V C -0.311 175.230 176.094 -0.923 0.000 1.046 196 V CA 0.184 62.104 62.300 -0.633 0.000 1.066 196 V CB -0.270 31.258 31.823 -0.491 0.000 0.968 196 V HN 0.640 nan 8.190 nan 0.000 0.483 197 F N 4.035 123.769 119.950 -0.359 0.000 2.532 197 F HA 0.712 5.239 4.527 -0.000 0.000 0.321 197 F C -0.280 175.359 175.800 -0.268 0.000 1.089 197 F CA -0.798 57.041 58.000 -0.269 0.000 0.926 197 F CB 1.475 40.404 39.000 -0.119 0.000 1.168 197 F HN 0.240 nan 8.300 nan 0.000 0.459 198 F N 0.384 120.527 119.950 0.321 0.000 2.497 198 F HA 0.498 5.024 4.527 -0.001 0.000 0.331 198 F C -0.284 175.597 175.800 0.134 0.000 1.060 198 F CA -0.964 57.180 58.000 0.241 0.000 0.989 198 F CB 1.244 40.446 39.000 0.337 0.000 1.245 198 F HN 0.278 nan 8.300 nan 0.000 0.486 199 D N 0.859 121.445 120.400 0.309 0.000 2.629 199 D HA 0.538 5.177 4.640 -0.001 0.000 0.250 199 D C -1.238 175.115 176.300 0.088 0.000 1.126 199 D CA -0.205 53.823 54.000 0.047 0.000 0.852 199 D CB 1.057 41.882 40.800 0.042 0.000 1.335 199 D HN 0.267 nan 8.370 nan 0.000 0.518 200 F N 0.000 119.955 119.950 0.008 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.969 58.000 -0.052 0.000 1.383 200 F CB 0.000 38.927 39.000 -0.122 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574