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 246l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLANQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.774 176.300 -0.876 0.000 1.140 1 M CA 0.000 54.753 55.300 -0.911 0.000 0.988 1 M CB 0.000 31.656 32.600 -1.573 0.000 1.302 2 N N 1.636 119.914 118.700 -0.702 0.000 2.774 2 N HA 0.482 5.221 4.740 -0.001 0.000 0.264 2 N C -0.080 175.234 175.510 -0.327 0.000 1.415 2 N CA -0.807 52.034 53.050 -0.349 0.000 0.815 2 N CB 0.547 38.992 38.487 -0.070 0.000 1.514 2 N HN 0.664 nan 8.380 nan 0.000 0.523 3 I N -0.270 120.205 120.570 -0.158 0.000 2.194 3 I HA -0.080 4.089 4.170 -0.001 0.000 0.246 3 I C 1.090 176.972 176.117 -0.391 0.000 1.093 3 I CA 1.484 62.622 61.300 -0.270 0.000 1.355 3 I CB -0.536 37.274 38.000 -0.318 0.000 1.046 3 I HN 0.611 nan 8.210 nan 0.000 0.413 4 F N 1.015 120.867 119.950 -0.163 0.000 2.113 4 F HA -0.156 4.370 4.527 -0.001 0.000 0.297 4 F C 2.484 178.174 175.800 -0.183 0.000 1.103 4 F CA 1.843 59.750 58.000 -0.155 0.000 1.248 4 F CB -0.859 38.079 39.000 -0.104 0.000 0.999 4 F HN 0.127 nan 8.300 nan 0.000 0.475 5 E N -0.191 119.981 120.200 -0.047 0.000 2.150 5 E HA -0.239 4.110 4.350 -0.001 0.000 0.193 5 E C 2.178 178.655 176.600 -0.206 0.000 0.985 5 E CA 1.152 57.474 56.400 -0.131 0.000 0.814 5 E CB -0.304 29.275 29.700 -0.203 0.000 0.752 5 E HN 0.439 nan 8.360 nan 0.000 0.466 6 M N 0.729 120.128 119.600 -0.336 0.000 2.067 6 M HA -0.172 4.307 4.480 -0.001 0.000 0.260 6 M C 2.112 178.271 176.300 -0.235 0.000 1.069 6 M CA 1.546 56.587 55.300 -0.433 0.000 1.117 6 M CB 0.002 32.317 32.600 -0.475 0.000 1.334 6 M HN 0.128 nan 8.290 nan 0.000 0.407 7 L N -0.446 120.626 121.223 -0.251 0.000 2.191 7 L HA -0.193 4.147 4.340 -0.001 0.000 0.212 7 L C 2.544 179.359 176.870 -0.092 0.000 1.103 7 L CA 0.979 55.677 54.840 -0.237 0.000 0.769 7 L CB -0.610 41.152 42.059 -0.496 0.000 0.908 7 L HN 0.341 nan 8.230 nan 0.000 0.438 8 R N 0.779 121.242 120.500 -0.061 0.000 2.092 8 R HA -0.115 4.224 4.340 -0.001 0.000 0.231 8 R C 2.077 178.391 176.300 0.023 0.000 1.119 8 R CA 1.418 57.519 56.100 0.002 0.000 0.970 8 R CB -0.273 30.031 30.300 0.007 0.000 0.864 8 R HN 0.265 nan 8.270 nan 0.000 0.440 9 I N 0.327 120.916 120.570 0.031 0.000 2.286 9 I HA -0.207 3.962 4.170 -0.001 0.000 0.245 9 I C 1.408 177.593 176.117 0.113 0.000 1.104 9 I CA 1.281 62.634 61.300 0.089 0.000 1.397 9 I CB -0.221 37.883 38.000 0.173 0.000 1.072 9 I HN 0.185 nan 8.210 nan 0.000 0.417 10 D N 0.448 120.930 120.400 0.136 0.000 2.149 10 D HA -0.118 4.522 4.640 -0.001 0.000 0.201 10 D C 2.037 178.413 176.300 0.127 0.000 0.972 10 D CA 1.088 55.177 54.000 0.148 0.000 0.835 10 D CB -0.017 40.892 40.800 0.182 0.000 0.966 10 D HN 0.338 nan 8.370 nan 0.000 0.476 11 E N 0.068 120.341 120.200 0.121 0.000 2.364 11 E HA 0.232 4.582 4.350 -0.001 0.000 0.196 11 E C 1.375 178.049 176.600 0.124 0.000 0.990 11 E CA 0.435 56.937 56.400 0.169 0.000 0.886 11 E CB 0.856 30.701 29.700 0.241 0.000 0.866 11 E HN 0.185 nan 8.360 nan 0.000 0.493 12 G N 1.711 110.555 108.800 0.074 0.000 2.741 12 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.222 12 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.222 12 G C -0.948 173.979 174.900 0.045 0.000 1.364 12 G CA -0.148 44.969 45.100 0.029 0.000 0.866 12 G HN 0.191 nan 8.290 nan 0.000 0.555 13 L N -0.156 121.073 121.223 0.009 0.000 2.441 13 L HA 0.859 5.199 4.340 -0.001 0.000 0.270 13 L C -0.119 176.747 176.870 -0.006 0.000 0.973 13 L CA -0.621 54.239 54.840 0.034 0.000 0.842 13 L CB 1.597 43.680 42.059 0.039 0.000 1.239 13 L HN 0.750 nan 8.230 nan 0.000 0.406 14 R N 5.280 125.796 120.500 0.026 0.000 2.502 14 R HA 0.474 4.813 4.340 -0.001 0.000 0.300 14 R C 0.136 176.510 176.300 0.123 0.000 0.984 14 R CA -0.646 55.457 56.100 0.005 0.000 0.882 14 R CB 1.831 32.005 30.300 -0.210 0.000 1.180 14 R HN 0.735 nan 8.270 nan 0.000 0.444 15 L N 1.525 122.798 121.223 0.083 0.000 2.591 15 L HA 0.132 4.471 4.340 -0.001 0.000 0.228 15 L C 0.477 177.407 176.870 0.100 0.000 1.133 15 L CA 0.489 55.381 54.840 0.086 0.000 0.880 15 L CB -0.211 41.879 42.059 0.050 0.000 1.033 15 L HN 0.289 nan 8.230 nan 0.000 0.450 16 K N 0.671 121.152 120.400 0.134 0.000 2.328 16 K HA 0.438 4.757 4.320 -0.001 0.000 0.246 16 K C -0.426 176.310 176.600 0.227 0.000 0.955 16 K CA -0.625 55.744 56.287 0.137 0.000 0.817 16 K CB 1.314 33.877 32.500 0.104 0.000 1.208 16 K HN -0.127 nan 8.250 nan 0.000 0.432 17 I N 4.887 125.560 120.570 0.171 0.000 2.775 17 I HA -0.002 4.168 4.170 -0.001 0.000 0.290 17 I C -0.133 176.165 176.117 0.301 0.000 1.203 17 I CA 0.519 61.929 61.300 0.183 0.000 1.433 17 I CB -0.149 37.900 38.000 0.081 0.000 1.354 17 I HN 0.668 nan 8.210 nan 0.000 0.579 18 Y N 4.357 124.769 120.300 0.186 0.000 2.677 18 Y HA 0.621 5.170 4.550 -0.001 0.000 0.334 18 Y C -1.227 174.770 175.900 0.161 0.000 1.154 18 Y CA -1.565 56.632 58.100 0.161 0.000 1.070 18 Y CB 0.986 39.507 38.460 0.102 0.000 1.294 18 Y HN 0.251 nan 8.280 nan 0.000 0.475 19 K N 2.288 122.801 120.400 0.188 0.000 2.185 19 K HA 0.215 4.534 4.320 -0.001 0.000 0.269 19 K C -0.898 175.758 176.600 0.092 0.000 0.987 19 K CA -0.802 55.467 56.287 -0.030 0.000 0.865 19 K CB 1.205 33.639 32.500 -0.110 0.000 1.090 19 K HN 0.855 nan 8.250 nan 0.000 0.450 20 D N 0.762 121.148 120.400 -0.025 0.000 2.376 20 D HA -0.076 4.564 4.640 -0.001 0.000 0.268 20 D C 1.211 177.528 176.300 0.027 0.000 1.252 20 D CA -0.107 53.950 54.000 0.094 0.000 1.041 20 D CB -0.157 40.683 40.800 0.067 0.000 1.109 20 D HN 0.548 nan 8.370 nan 0.000 0.552 21 T N -3.010 111.570 114.554 0.043 0.000 2.929 21 T HA -0.133 4.217 4.350 -0.001 0.000 0.271 21 T C 1.005 175.657 174.700 -0.080 0.000 1.085 21 T CA 0.945 63.045 62.100 0.000 0.000 1.125 21 T CB -0.249 68.640 68.868 0.035 0.000 0.874 21 T HN 0.402 nan 8.240 nan 0.000 0.494 22 E N 0.893 120.992 120.200 -0.169 0.000 2.474 22 E HA 0.274 4.623 4.350 -0.001 0.000 0.195 22 E C 1.495 177.717 176.600 -0.630 0.000 1.039 22 E CA 0.483 56.660 56.400 -0.371 0.000 0.881 22 E CB 0.185 29.601 29.700 -0.474 0.000 0.970 22 E HN 0.728 nan 8.360 nan 0.000 0.486 23 G N 1.336 109.866 108.800 -0.449 0.000 2.132 23 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.228 23 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.228 23 G C -0.389 174.221 174.900 -0.483 0.000 1.000 23 G CA -0.065 44.786 45.100 -0.414 0.000 0.693 23 G HN 0.134 nan 8.290 nan 0.000 0.515 24 Y N -0.729 119.457 120.300 -0.191 0.000 2.387 24 Y HA 0.656 5.206 4.550 -0.001 0.000 0.330 24 Y C 0.644 176.389 175.900 -0.260 0.000 1.133 24 Y CA -2.117 55.846 58.100 -0.228 0.000 1.152 24 Y CB 0.637 39.028 38.460 -0.115 0.000 1.215 24 Y HN 0.154 nan 8.280 nan 0.000 0.466 25 Y N 1.222 121.576 120.300 0.089 0.000 2.544 25 Y HA 0.299 4.849 4.550 -0.001 0.000 0.330 25 Y C 0.656 176.481 175.900 -0.125 0.000 1.136 25 Y CA 0.245 58.322 58.100 -0.039 0.000 1.417 25 Y CB 0.285 38.741 38.460 -0.007 0.000 1.229 25 Y HN 0.522 nan 8.280 nan 0.000 0.532 26 T N 4.340 118.808 114.554 -0.142 0.000 2.841 26 T HA 0.723 5.073 4.350 -0.001 0.000 0.296 26 T C -1.293 173.199 174.700 -0.347 0.000 1.166 26 T CA -0.713 61.198 62.100 -0.316 0.000 1.007 26 T CB 2.054 70.521 68.868 -0.669 0.000 1.253 26 T HN 0.514 nan 8.240 nan 0.000 0.511 27 I N -0.649 119.877 120.570 -0.074 0.000 3.066 27 I HA 0.555 4.725 4.170 -0.001 0.000 0.307 27 I C 0.553 176.862 176.117 0.319 0.000 1.366 27 I CA 0.326 61.731 61.300 0.176 0.000 0.972 27 I CB 1.612 39.702 38.000 0.151 0.000 1.307 27 I HN 0.910 nan 8.210 nan 0.000 0.470 28 G N 4.393 113.395 108.800 0.338 0.000 2.556 28 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.283 28 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.283 28 G C 0.043 175.125 174.900 0.302 0.000 1.177 28 G CA 0.352 45.606 45.100 0.256 0.000 0.978 28 G HN 0.730 nan 8.290 nan 0.000 0.554 29 I N 2.993 123.732 120.570 0.283 0.000 2.261 29 I HA 0.425 4.594 4.170 -0.001 0.000 0.285 29 I C 1.548 177.914 176.117 0.416 0.000 1.113 29 I CA 0.891 62.370 61.300 0.299 0.000 1.377 29 I CB -0.280 37.868 38.000 0.247 0.000 1.530 29 I HN 1.702 nan 8.210 nan 0.000 0.607 30 G N 2.525 111.580 108.800 0.425 0.000 2.198 30 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.260 30 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.260 30 G C 0.206 175.237 174.900 0.218 0.000 1.025 30 G CA 0.018 45.350 45.100 0.386 0.000 0.769 30 G HN 0.739 nan 8.290 nan 0.000 0.507 31 H N -0.217 118.926 119.070 0.122 0.000 3.004 31 H HA 0.505 5.060 4.556 -0.001 0.000 0.267 31 H C 0.789 176.093 175.328 -0.041 0.000 1.165 31 H CA -0.767 55.286 56.048 0.008 0.000 1.450 31 H CB 0.273 30.062 29.762 0.045 0.000 1.488 31 H HN 0.390 nan 8.280 nan 0.000 0.478 32 L N 5.494 126.466 121.223 -0.419 0.000 2.499 32 L HA 0.024 4.364 4.340 -0.001 0.000 0.273 32 L C -0.169 176.527 176.870 -0.290 0.000 1.195 32 L CA 0.557 55.226 54.840 -0.285 0.000 0.882 32 L CB 0.252 42.161 42.059 -0.249 0.000 1.133 32 L HN 0.858 nan 8.230 nan 0.000 0.483 33 L N 3.062 124.235 121.223 -0.084 0.000 2.269 33 L HA 0.260 4.600 4.340 -0.001 0.000 0.200 33 L C 0.826 177.679 176.870 -0.029 0.000 1.069 33 L CA 0.718 55.555 54.840 -0.005 0.000 0.804 33 L CB -0.045 42.054 42.059 0.066 0.000 0.987 33 L HN 0.797 nan 8.230 nan 0.000 0.468 34 T N -1.749 112.797 114.554 -0.013 0.000 2.886 34 T HA 0.219 4.568 4.350 -0.001 0.000 0.330 34 T C -0.430 174.219 174.700 -0.084 0.000 1.488 34 T CA -0.624 61.454 62.100 -0.037 0.000 1.054 34 T CB 1.642 70.527 68.868 0.028 0.000 1.348 34 T HN -0.026 nan 8.240 nan 0.000 0.489 35 K N 1.152 121.413 120.400 -0.232 0.000 2.374 35 K HA 0.214 4.534 4.320 -0.001 0.000 0.196 35 K C 0.741 177.293 176.600 -0.081 0.000 1.023 35 K CA -0.101 55.894 56.287 -0.487 0.000 1.103 35 K CB 0.455 32.539 32.500 -0.692 0.000 0.848 35 K HN 0.469 nan 8.250 nan 0.000 0.528 36 S N 1.568 117.282 115.700 0.024 0.000 2.545 36 S HA 0.170 4.639 4.470 -0.001 0.000 0.275 36 S C -1.856 172.868 174.600 0.206 0.000 1.299 36 S CA -1.471 56.785 58.200 0.094 0.000 1.048 36 S CB 0.880 64.117 63.200 0.063 0.000 0.938 36 S HN -0.088 nan 8.310 nan 0.000 0.496 37 P HA 0.052 nan 4.420 nan 0.000 0.234 37 P C 0.118 177.604 177.300 0.311 0.000 1.167 37 P CA 0.415 63.632 63.100 0.195 0.000 0.763 37 P CB -0.023 31.745 31.700 0.113 0.000 0.835 38 S N -0.113 115.738 115.700 0.252 0.000 2.457 38 S HA 0.230 4.700 4.470 -0.001 0.000 0.289 38 S C 0.980 175.582 174.600 0.003 0.000 1.163 38 S CA -0.729 57.560 58.200 0.148 0.000 1.078 38 S CB 0.311 63.547 63.200 0.060 0.000 0.987 38 S HN -0.157 nan 8.310 nan 0.000 0.482 39 L N 5.825 126.970 121.223 -0.130 0.000 2.083 39 L HA -0.008 4.331 4.340 -0.001 0.000 0.209 39 L C 1.845 178.543 176.870 -0.288 0.000 1.083 39 L CA 1.842 56.404 54.840 -0.463 0.000 0.752 39 L CB -0.676 41.220 42.059 -0.272 0.000 0.899 39 L HN 0.685 nan 8.230 nan 0.000 0.433 40 N N -0.072 118.547 118.700 -0.135 0.000 2.188 40 N HA -0.089 4.651 4.740 -0.001 0.000 0.184 40 N C 1.827 177.285 175.510 -0.085 0.000 1.018 40 N CA 1.335 54.330 53.050 -0.093 0.000 0.858 40 N CB -0.326 38.133 38.487 -0.047 0.000 0.989 40 N HN 0.490 nan 8.380 nan 0.000 0.426 41 A N 1.214 123.991 122.820 -0.072 0.000 1.933 41 A HA 0.054 4.373 4.320 -0.001 0.000 0.218 41 A C 2.402 179.945 177.584 -0.068 0.000 1.175 41 A CA 1.728 53.738 52.037 -0.045 0.000 0.628 41 A CB -0.682 18.313 19.000 -0.007 0.000 0.814 41 A HN 0.303 nan 8.150 nan 0.000 0.444 42 A N -0.142 122.589 122.820 -0.148 0.000 1.877 42 A HA -0.181 4.138 4.320 -0.001 0.000 0.216 42 A C 2.114 179.626 177.584 -0.121 0.000 1.186 42 A CA 1.953 53.888 52.037 -0.170 0.000 0.620 42 A CB -0.471 18.248 19.000 -0.468 0.000 0.822 42 A HN 0.515 nan 8.150 nan 0.000 0.443 43 K N -0.461 119.853 120.400 -0.143 0.000 2.063 43 K HA -0.129 4.190 4.320 -0.001 0.000 0.208 43 K C 2.499 179.068 176.600 -0.051 0.000 1.048 43 K CA 1.449 57.683 56.287 -0.089 0.000 0.928 43 K CB -0.194 32.254 32.500 -0.087 0.000 0.713 43 K HN 0.485 nan 8.250 nan 0.000 0.442 44 S N 0.744 116.416 115.700 -0.047 0.000 2.355 44 S HA -0.149 4.320 4.470 -0.001 0.000 0.222 44 S C 1.791 176.381 174.600 -0.017 0.000 1.031 44 S CA 1.149 59.333 58.200 -0.028 0.000 0.993 44 S CB -0.113 63.072 63.200 -0.025 0.000 0.859 44 S HN 0.198 nan 8.310 nan 0.000 0.453 45 E N 0.879 121.071 120.200 -0.015 0.000 2.110 45 E HA -0.120 4.230 4.350 -0.001 0.000 0.193 45 E C 2.088 178.696 176.600 0.014 0.000 0.988 45 E CA 0.894 57.297 56.400 0.004 0.000 0.804 45 E CB -0.623 29.085 29.700 0.014 0.000 0.745 45 E HN 0.483 nan 8.360 nan 0.000 0.458 46 L N 1.958 123.185 121.223 0.005 0.000 2.012 46 L HA -0.185 4.155 4.340 -0.001 0.000 0.210 46 L C 1.526 178.392 176.870 -0.006 0.000 1.073 46 L CA 1.962 56.806 54.840 0.007 0.000 0.748 46 L CB -0.507 41.551 42.059 -0.000 0.000 0.891 46 L HN -0.085 nan 8.230 nan 0.000 0.431 47 D N -0.435 119.959 120.400 -0.010 0.000 2.144 47 D HA -0.219 4.421 4.640 -0.001 0.000 0.200 47 D C 2.113 178.407 176.300 -0.010 0.000 0.978 47 D CA 1.427 55.420 54.000 -0.011 0.000 0.833 47 D CB -0.099 40.693 40.800 -0.013 0.000 0.961 47 D HN 0.453 nan 8.370 nan 0.000 0.470 48 K N 0.859 121.255 120.400 -0.006 0.000 2.057 48 K HA -0.074 4.246 4.320 -0.001 0.000 0.207 48 K C 1.982 178.579 176.600 -0.005 0.000 1.049 48 K CA 1.334 57.619 56.287 -0.004 0.000 0.931 48 K CB -0.032 32.468 32.500 -0.000 0.000 0.714 48 K HN 0.014 nan 8.250 nan 0.000 0.440 49 A N 1.071 123.888 122.820 -0.005 0.000 1.930 49 A HA -0.076 4.243 4.320 -0.001 0.000 0.217 49 A C 1.994 179.552 177.584 -0.042 0.000 1.175 49 A CA 1.186 53.210 52.037 -0.022 0.000 0.627 49 A CB -0.311 18.667 19.000 -0.037 0.000 0.815 49 A HN 0.325 nan 8.150 nan 0.000 0.443 50 I N -1.591 118.957 120.570 -0.036 0.000 2.703 50 I HA 0.106 4.275 4.170 -0.001 0.000 0.259 50 I C 1.798 177.902 176.117 -0.021 0.000 1.151 50 I CA 1.427 62.707 61.300 -0.034 0.000 1.470 50 I CB -1.369 36.614 38.000 -0.028 0.000 1.112 50 I HN 0.531 nan 8.210 nan 0.000 0.437 51 G N 2.732 111.523 108.800 -0.016 0.000 2.142 51 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.225 51 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.225 51 G C 0.351 175.245 174.900 -0.010 0.000 1.015 51 G CA 0.412 45.505 45.100 -0.012 0.000 0.716 51 G HN 0.599 nan 8.290 nan 0.000 0.508 52 R N -1.645 118.849 120.500 -0.010 0.000 2.741 52 R HA 0.409 4.748 4.340 -0.001 0.000 0.274 52 R C -1.284 175.011 176.300 -0.008 0.000 1.029 52 R CA -1.044 55.051 56.100 -0.008 0.000 0.880 52 R CB 0.214 30.510 30.300 -0.008 0.000 1.264 52 R HN 0.014 nan 8.270 nan 0.000 0.465 53 N N 1.071 119.767 118.700 -0.007 0.000 2.415 53 N HA 0.022 4.761 4.740 -0.001 0.000 0.250 53 N C 0.316 175.822 175.510 -0.006 0.000 1.127 53 N CA 0.444 53.490 53.050 -0.008 0.000 0.945 53 N CB 1.521 40.004 38.487 -0.007 0.000 1.196 53 N HN 0.654 nan 8.380 nan 0.000 0.499 54 T N -0.551 113.999 114.554 -0.007 0.000 3.044 54 T HA -0.047 4.302 4.350 -0.001 0.000 0.255 54 T C 0.982 175.680 174.700 -0.003 0.000 1.073 54 T CA 0.174 62.271 62.100 -0.004 0.000 1.125 54 T CB 0.077 68.943 68.868 -0.003 0.000 0.908 54 T HN 0.564 nan 8.240 nan 0.000 0.480 55 N N 0.867 119.563 118.700 -0.007 0.000 2.776 55 N HA -0.148 4.591 4.740 -0.001 0.000 0.250 55 N C 0.902 176.409 175.510 -0.005 0.000 1.112 55 N CA 1.494 54.540 53.050 -0.007 0.000 0.733 55 N CB -1.634 36.851 38.487 -0.003 0.000 1.097 55 N HN 1.212 nan 8.380 nan 0.000 0.558 56 G N -2.599 106.197 108.800 -0.007 0.000 2.155 56 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.257 56 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.257 56 G C -0.096 174.820 174.900 0.025 0.000 0.983 56 G CA 0.498 45.598 45.100 0.001 0.000 0.676 56 G HN 0.970 nan 8.290 nan 0.000 0.528 57 V N 1.409 121.337 119.914 0.023 0.000 2.789 57 V HA 0.815 4.934 4.120 -0.001 0.000 0.311 57 V C 0.463 176.572 176.094 0.026 0.000 1.073 57 V CA -0.406 61.913 62.300 0.033 0.000 0.921 57 V CB 2.009 33.847 31.823 0.026 0.000 1.009 57 V HN 0.723 nan 8.190 nan 0.000 0.426 58 I N 0.556 121.146 120.570 0.033 0.000 3.322 58 I HA 0.889 5.059 4.170 -0.001 0.000 0.313 58 I C 0.179 176.310 176.117 0.023 0.000 1.129 58 I CA -0.691 60.623 61.300 0.023 0.000 0.963 58 I CB 2.460 40.474 38.000 0.022 0.000 1.273 58 I HN 0.655 nan 8.210 nan 0.000 0.473 59 T N -1.477 113.086 114.554 0.015 0.000 2.897 59 T HA 0.332 4.681 4.350 -0.001 0.000 0.278 59 T C 0.753 175.463 174.700 0.016 0.000 0.981 59 T CA -0.408 61.699 62.100 0.013 0.000 0.973 59 T CB 1.814 70.685 68.868 0.005 0.000 1.092 59 T HN 0.888 nan 8.240 nan 0.000 0.543 60 K N 0.006 120.414 120.400 0.013 0.000 2.026 60 K HA -0.183 4.136 4.320 -0.001 0.000 0.208 60 K C 1.970 178.575 176.600 0.008 0.000 1.048 60 K CA 1.740 58.035 56.287 0.013 0.000 0.929 60 K CB -0.388 32.116 32.500 0.006 0.000 0.713 60 K HN 0.713 nan 8.250 nan 0.000 0.439 61 D N 0.420 120.819 120.400 -0.001 0.000 2.123 61 D HA -0.187 4.453 4.640 -0.001 0.000 0.196 61 D C 1.576 177.873 176.300 -0.005 0.000 0.992 61 D CA 1.340 55.335 54.000 -0.008 0.000 0.833 61 D CB 0.166 40.959 40.800 -0.012 0.000 0.954 61 D HN 0.376 nan 8.370 nan 0.000 0.455 62 E N 0.141 120.340 120.200 -0.002 0.000 2.106 62 E HA -0.118 4.231 4.350 -0.001 0.000 0.192 62 E C 2.117 178.717 176.600 -0.001 0.000 0.984 62 E CA 0.754 57.150 56.400 -0.007 0.000 0.806 62 E CB -0.019 29.676 29.700 -0.008 0.000 0.750 62 E HN 0.215 nan 8.360 nan 0.000 0.458 63 A N 1.413 124.245 122.820 0.020 0.000 1.902 63 A HA -0.239 4.080 4.320 -0.001 0.000 0.217 63 A C 1.879 179.498 177.584 0.058 0.000 1.181 63 A CA 1.494 53.559 52.037 0.047 0.000 0.623 63 A CB -0.387 18.656 19.000 0.071 0.000 0.818 63 A HN 0.160 nan 8.150 nan 0.000 0.443 64 E N -0.580 119.643 120.200 0.039 0.000 2.204 64 E HA -0.151 4.199 4.350 -0.001 0.000 0.194 64 E C 2.016 178.639 176.600 0.037 0.000 0.989 64 E CA 1.036 57.460 56.400 0.039 0.000 0.824 64 E CB -0.070 29.626 29.700 -0.007 0.000 0.756 64 E HN 0.642 nan 8.360 nan 0.000 0.477 65 K N 1.060 121.469 120.400 0.015 0.000 2.025 65 K HA -0.112 4.207 4.320 -0.001 0.000 0.207 65 K C 2.087 178.704 176.600 0.029 0.000 1.049 65 K CA 0.790 57.084 56.287 0.011 0.000 0.933 65 K CB -0.000 32.495 32.500 -0.008 0.000 0.714 65 K HN 0.095 nan 8.250 nan 0.000 0.438 66 L N 0.485 121.709 121.223 0.001 0.000 2.079 66 L HA -0.185 4.155 4.340 -0.001 0.000 0.210 66 L C 2.584 179.527 176.870 0.123 0.000 1.081 66 L CA 1.236 56.054 54.840 -0.036 0.000 0.752 66 L CB -0.533 41.403 42.059 -0.205 0.000 0.896 66 L HN 0.288 nan 8.230 nan 0.000 0.433 67 A N 0.053 122.988 122.820 0.192 0.000 1.930 67 A HA -0.176 4.144 4.320 -0.001 0.000 0.217 67 A C 2.054 179.862 177.584 0.373 0.000 1.175 67 A CA 1.543 53.778 52.037 0.330 0.000 0.627 67 A CB -0.454 18.742 19.000 0.327 0.000 0.815 67 A HN 0.417 nan 8.150 nan 0.000 0.443 68 N N 0.038 118.914 118.700 0.293 0.000 2.120 68 N HA -0.170 4.570 4.740 -0.001 0.000 0.188 68 N C 1.899 177.546 175.510 0.229 0.000 1.024 68 N CA 1.614 54.847 53.050 0.305 0.000 0.852 68 N CB -0.454 38.109 38.487 0.127 0.000 1.003 68 N HN 0.672 nan 8.380 nan 0.000 0.424 69 Q N 0.478 120.374 119.800 0.160 0.000 2.050 69 Q HA -0.121 4.219 4.340 -0.001 0.000 0.202 69 Q C 1.161 177.249 176.000 0.147 0.000 0.980 69 Q CA 1.195 57.072 55.803 0.123 0.000 0.840 69 Q CB -0.033 28.752 28.738 0.078 0.000 0.898 69 Q HN 0.326 nan 8.270 nan 0.000 0.424 70 D N -0.111 120.412 120.400 0.205 0.000 2.117 70 D HA -0.119 4.521 4.640 -0.001 0.000 0.197 70 D C 1.977 178.427 176.300 0.249 0.000 0.987 70 D CA 0.884 55.008 54.000 0.207 0.000 0.829 70 D CB -0.135 40.812 40.800 0.244 0.000 0.961 70 D HN 0.045 nan 8.370 nan 0.000 0.460 71 V N 0.980 121.064 119.914 0.282 0.000 2.307 71 V HA -0.223 3.896 4.120 -0.001 0.000 0.245 71 V C 2.129 178.280 176.094 0.097 0.000 1.045 71 V CA 1.767 64.154 62.300 0.145 0.000 1.024 71 V CB -0.433 31.338 31.823 -0.088 0.000 0.651 71 V HN 0.078 nan 8.190 nan 0.000 0.449 72 D N 0.347 120.820 120.400 0.122 0.000 2.104 72 D HA -0.167 4.472 4.640 -0.001 0.000 0.194 72 D C 2.109 178.440 176.300 0.051 0.000 0.994 72 D CA 1.669 55.721 54.000 0.086 0.000 0.830 72 D CB -0.168 40.690 40.800 0.096 0.000 0.959 72 D HN 0.373 nan 8.370 nan 0.000 0.452 73 A N 0.198 123.053 122.820 0.059 0.000 1.969 73 A HA 0.082 4.401 4.320 -0.001 0.000 0.218 73 A C 2.309 179.897 177.584 0.006 0.000 1.169 73 A CA 2.001 54.053 52.037 0.025 0.000 0.635 73 A CB -0.834 18.180 19.000 0.022 0.000 0.810 73 A HN 0.308 nan 8.150 nan 0.000 0.445 74 A N -0.395 122.443 122.820 0.030 0.000 1.873 74 A HA 0.014 4.333 4.320 -0.001 0.000 0.215 74 A C 2.222 179.781 177.584 -0.042 0.000 1.186 74 A CA 1.744 53.791 52.037 0.017 0.000 0.616 74 A CB -0.983 18.079 19.000 0.104 0.000 0.823 74 A HN 0.373 nan 8.150 nan 0.000 0.442 75 V N 0.376 120.261 119.914 -0.049 0.000 2.255 75 V HA -0.269 3.850 4.120 -0.001 0.000 0.247 75 V C 2.735 178.740 176.094 -0.148 0.000 1.051 75 V CA 2.161 64.382 62.300 -0.132 0.000 1.018 75 V CB -0.857 30.921 31.823 -0.076 0.000 0.641 75 V HN 0.446 nan 8.190 nan 0.000 0.445 76 R N 0.527 120.982 120.500 -0.075 0.000 2.096 76 R HA -0.091 4.248 4.340 -0.001 0.000 0.235 76 R C 2.420 178.677 176.300 -0.072 0.000 1.127 76 R CA 1.459 57.521 56.100 -0.064 0.000 0.968 76 R CB -1.426 28.857 30.300 -0.028 0.000 0.861 76 R HN 0.600 nan 8.270 nan 0.000 0.440 77 G N 0.895 109.655 108.800 -0.066 0.000 2.418 77 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.217 77 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.217 77 G C 1.637 176.489 174.900 -0.080 0.000 1.158 77 G CA 0.402 45.466 45.100 -0.060 0.000 0.771 77 G HN 0.235 nan 8.290 nan 0.000 0.545 78 I N 0.467 120.963 120.570 -0.123 0.000 2.226 78 I HA -0.120 4.049 4.170 -0.001 0.000 0.245 78 I C 2.557 178.580 176.117 -0.157 0.000 1.100 78 I CA 0.735 61.941 61.300 -0.156 0.000 1.374 78 I CB -0.127 37.694 38.000 -0.299 0.000 1.057 78 I HN 0.120 nan 8.210 nan 0.000 0.413 79 L N 0.057 121.170 121.223 -0.184 0.000 2.275 79 L HA -0.110 4.229 4.340 -0.001 0.000 0.215 79 L C 2.202 179.037 176.870 -0.059 0.000 1.119 79 L CA 0.980 55.746 54.840 -0.122 0.000 0.790 79 L CB -0.475 41.519 42.059 -0.109 0.000 0.919 79 L HN 0.198 nan 8.230 nan 0.000 0.443 80 R N -0.605 119.862 120.500 -0.055 0.000 2.334 80 R HA 0.101 4.441 4.340 -0.001 0.000 0.216 80 R C 0.476 176.761 176.300 -0.024 0.000 0.905 80 R CA -0.120 55.961 56.100 -0.032 0.000 1.064 80 R CB -0.097 30.186 30.300 -0.028 0.000 1.046 80 R HN 0.201 nan 8.270 nan 0.000 0.508 81 N N 1.185 119.867 118.700 -0.029 0.000 2.426 81 N HA 0.116 4.856 4.740 -0.001 0.000 0.257 81 N C 0.558 176.065 175.510 -0.005 0.000 1.002 81 N CA 0.066 53.106 53.050 -0.017 0.000 0.942 81 N CB 1.712 40.187 38.487 -0.020 0.000 1.112 81 N HN 0.031 nan 8.380 nan 0.000 0.499 82 A N 4.397 127.217 122.820 -0.000 0.000 2.024 82 A HA -0.154 4.166 4.320 -0.001 0.000 0.220 82 A C 1.942 179.533 177.584 0.011 0.000 1.164 82 A CA 1.489 53.530 52.037 0.006 0.000 0.643 82 A CB -0.023 18.979 19.000 0.004 0.000 0.806 82 A HN 0.742 nan 8.150 nan 0.000 0.451 83 K N -0.886 119.520 120.400 0.011 0.000 2.211 83 K HA 0.271 4.591 4.320 -0.001 0.000 0.201 83 K C 1.644 178.259 176.600 0.025 0.000 1.052 83 K CA 0.569 56.867 56.287 0.017 0.000 0.973 83 K CB -0.057 32.453 32.500 0.017 0.000 0.766 83 K HN 0.455 nan 8.250 nan 0.000 0.466 84 L N 0.272 121.508 121.223 0.022 0.000 2.202 84 L HA 0.038 4.377 4.340 -0.001 0.000 0.205 84 L C 2.307 179.215 176.870 0.064 0.000 1.083 84 L CA 0.614 55.476 54.840 0.036 0.000 0.790 84 L CB -0.233 41.833 42.059 0.011 0.000 0.942 84 L HN 0.079 nan 8.230 nan 0.000 0.452 85 K N 0.927 121.350 120.400 0.039 0.000 2.020 85 K HA -0.187 4.132 4.320 -0.001 0.000 0.212 85 K C -0.565 176.102 176.600 0.111 0.000 1.050 85 K CA 1.948 58.271 56.287 0.061 0.000 0.929 85 K CB -0.809 31.708 32.500 0.028 0.000 0.714 85 K HN 0.145 nan 8.250 nan 0.000 0.443 86 P HA -0.133 nan 4.420 nan 0.000 0.218 86 P C 1.382 178.734 177.300 0.087 0.000 1.148 86 P CA 1.035 64.178 63.100 0.071 0.000 0.822 86 P CB 0.004 31.730 31.700 0.043 0.000 0.784 87 V N -1.174 118.798 119.914 0.098 0.000 2.270 87 V HA -0.248 3.871 4.120 -0.001 0.000 0.245 87 V C 2.465 178.650 176.094 0.151 0.000 1.043 87 V CA 1.663 64.026 62.300 0.104 0.000 1.014 87 V CB -1.547 30.331 31.823 0.091 0.000 0.645 87 V HN -0.014 nan 8.190 nan 0.000 0.447 88 Y N 1.457 121.788 120.300 0.052 0.000 2.165 88 Y HA -0.276 4.273 4.550 -0.002 0.000 0.286 88 Y C 2.358 178.290 175.900 0.053 0.000 1.155 88 Y CA 2.112 60.247 58.100 0.058 0.000 1.164 88 Y CB -0.261 38.224 38.460 0.042 0.000 0.978 88 Y HN 0.307 nan 8.280 nan 0.000 0.513 89 D N -0.898 119.629 120.400 0.211 0.000 2.218 89 D HA -0.150 4.489 4.640 -0.001 0.000 0.204 89 D C 2.333 178.656 176.300 0.039 0.000 0.976 89 D CA 1.521 55.591 54.000 0.117 0.000 0.853 89 D CB -0.381 40.492 40.800 0.121 0.000 0.939 89 D HN 0.481 nan 8.370 nan 0.000 0.481 90 S N -0.680 115.049 115.700 0.049 0.000 2.527 90 S HA 0.037 4.506 4.470 -0.001 0.000 0.222 90 S C 0.967 175.600 174.600 0.055 0.000 0.985 90 S CA -0.128 58.100 58.200 0.047 0.000 0.921 90 S CB -0.102 63.132 63.200 0.056 0.000 0.772 90 S HN 0.072 nan 8.310 nan 0.000 0.529 91 L N 2.519 123.746 121.223 0.007 0.000 2.416 91 L HA 0.431 4.770 4.340 -0.001 0.000 0.262 91 L C 0.541 177.364 176.870 -0.078 0.000 1.093 91 L CA -1.069 53.776 54.840 0.009 0.000 0.801 91 L CB 0.535 42.580 42.059 -0.022 0.000 1.191 91 L HN 0.340 nan 8.230 nan 0.000 0.459 92 D N 0.549 120.901 120.400 -0.079 0.000 2.398 92 D HA 0.112 4.752 4.640 -0.001 0.000 0.247 92 D C 0.719 176.915 176.300 -0.174 0.000 1.227 92 D CA -0.177 53.754 54.000 -0.114 0.000 0.980 92 D CB 1.452 42.177 40.800 -0.124 0.000 1.106 92 D HN 0.564 nan 8.370 nan 0.000 0.493 93 A N 0.560 123.294 122.820 -0.143 0.000 1.933 93 A HA -0.101 4.218 4.320 -0.001 0.000 0.218 93 A C 2.348 179.826 177.584 -0.178 0.000 1.175 93 A CA 1.429 53.389 52.037 -0.128 0.000 0.628 93 A CB -0.850 18.125 19.000 -0.041 0.000 0.814 93 A HN 0.435 nan 8.150 nan 0.000 0.444 94 V N -0.159 119.583 119.914 -0.287 0.000 2.270 94 V HA -0.239 3.880 4.120 -0.001 0.000 0.245 94 V C 2.584 178.353 176.094 -0.542 0.000 1.043 94 V CA 2.179 64.143 62.300 -0.560 0.000 1.014 94 V CB -0.819 30.547 31.823 -0.762 0.000 0.645 94 V HN 0.520 nan 8.190 nan 0.000 0.447 95 R N -0.266 119.984 120.500 -0.417 0.000 2.120 95 R HA -0.094 4.246 4.340 -0.001 0.000 0.234 95 R C 2.511 178.679 176.300 -0.220 0.000 1.123 95 R CA 1.174 57.074 56.100 -0.333 0.000 0.975 95 R CB -0.321 29.876 30.300 -0.171 0.000 0.866 95 R HN 0.474 nan 8.270 nan 0.000 0.446 96 R N 0.226 120.589 120.500 -0.228 0.000 2.096 96 R HA -0.093 4.247 4.340 -0.001 0.000 0.235 96 R C 2.271 178.531 176.300 -0.066 0.000 1.127 96 R CA 1.393 57.358 56.100 -0.224 0.000 0.968 96 R CB -0.296 29.708 30.300 -0.493 0.000 0.861 96 R HN 0.206 nan 8.270 nan 0.000 0.440 97 A N 1.039 123.782 122.820 -0.129 0.000 1.969 97 A HA -0.058 4.261 4.320 -0.001 0.000 0.218 97 A C 2.325 179.817 177.584 -0.155 0.000 1.169 97 A CA 1.484 53.480 52.037 -0.069 0.000 0.635 97 A CB -0.480 18.551 19.000 0.051 0.000 0.810 97 A HN 0.385 nan 8.150 nan 0.000 0.445 98 A N -0.601 122.004 122.820 -0.357 0.000 1.933 98 A HA -0.012 4.307 4.320 -0.001 0.000 0.218 98 A C 2.087 179.503 177.584 -0.279 0.000 1.175 98 A CA 1.646 53.363 52.037 -0.532 0.000 0.628 98 A CB -0.496 17.690 19.000 -1.356 0.000 0.814 98 A HN 0.579 nan 8.150 nan 0.000 0.444 99 L N -0.155 121.049 121.223 -0.031 0.000 2.093 99 L HA -0.039 4.301 4.340 -0.001 0.000 0.208 99 L C 2.186 179.125 176.870 0.114 0.000 1.085 99 L CA 1.503 56.478 54.840 0.225 0.000 0.755 99 L CB -0.385 41.877 42.059 0.337 0.000 0.904 99 L HN 0.426 nan 8.230 nan 0.000 0.435 100 I N -0.337 120.292 120.570 0.099 0.000 2.163 100 I HA -0.324 3.845 4.170 -0.001 0.000 0.243 100 I C 2.403 178.551 176.117 0.051 0.000 1.085 100 I CA 1.456 62.798 61.300 0.069 0.000 1.347 100 I CB -0.657 37.371 38.000 0.047 0.000 1.044 100 I HN 0.421 nan 8.210 nan 0.000 0.408 101 N N 1.267 119.964 118.700 -0.004 0.000 2.061 101 N HA -0.221 4.519 4.740 -0.001 0.000 0.193 101 N C 1.953 177.519 175.510 0.093 0.000 1.030 101 N CA 1.919 54.976 53.050 0.013 0.000 0.856 101 N CB -0.123 38.364 38.487 -0.000 0.000 1.023 101 N HN 0.302 nan 8.380 nan 0.000 0.424 102 M N -0.122 119.491 119.600 0.020 0.000 2.117 102 M HA -0.120 4.359 4.480 -0.001 0.000 0.262 102 M C 2.227 178.480 176.300 -0.077 0.000 1.065 102 M CA 0.948 56.178 55.300 -0.117 0.000 1.114 102 M CB -0.107 32.303 32.600 -0.318 0.000 1.361 102 M HN -0.054 nan 8.290 nan 0.000 0.408 103 V N -0.110 119.799 119.914 -0.007 0.000 2.295 103 V HA -0.277 3.843 4.120 -0.001 0.000 0.246 103 V C 2.112 178.241 176.094 0.059 0.000 1.049 103 V CA 1.918 64.221 62.300 0.004 0.000 1.024 103 V CB -0.762 31.067 31.823 0.010 0.000 0.648 103 V HN 0.370 nan 8.190 nan 0.000 0.447 104 F N 0.512 120.438 119.950 -0.041 0.000 2.126 104 F HA -0.255 4.271 4.527 -0.002 0.000 0.299 104 F C 2.615 178.414 175.800 -0.001 0.000 1.096 104 F CA 2.407 60.396 58.000 -0.018 0.000 1.255 104 F CB -0.135 38.859 39.000 -0.010 0.000 0.997 104 F HN 0.139 nan 8.300 nan 0.000 0.479 105 Q N 0.086 120.040 119.800 0.258 0.000 2.049 105 Q HA -0.174 4.165 4.340 -0.001 0.000 0.198 105 Q C 1.942 177.977 176.000 0.059 0.000 0.971 105 Q CA 1.871 57.785 55.803 0.186 0.000 0.833 105 Q CB -0.087 28.803 28.738 0.252 0.000 0.896 105 Q HN 0.615 nan 8.270 nan 0.000 0.434 106 M N -2.268 117.330 119.600 -0.003 0.000 2.306 106 M HA 0.401 4.880 4.480 -0.001 0.000 0.292 106 M C 0.212 176.490 176.300 -0.037 0.000 1.018 106 M CA 0.530 55.819 55.300 -0.019 0.000 1.007 106 M CB 1.496 34.068 32.600 -0.046 0.000 1.510 106 M HN 0.117 nan 8.290 nan 0.000 0.537 107 G N 2.609 111.375 108.800 -0.056 0.000 2.721 107 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.686 107 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.686 107 G C -0.018 174.854 174.900 -0.046 0.000 1.236 107 G CA 0.089 45.155 45.100 -0.057 0.000 0.786 107 G HN 0.743 nan 8.290 nan 0.000 0.616 108 E N -0.090 120.085 120.200 -0.042 0.000 2.077 108 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 108 E C 2.188 178.778 176.600 -0.017 0.000 0.989 108 E CA 2.186 58.567 56.400 -0.033 0.000 0.800 108 E CB -0.336 29.344 29.700 -0.034 0.000 0.746 108 E HN 0.586 nan 8.360 nan 0.000 0.452 109 T N 0.319 114.866 114.554 -0.011 0.000 2.746 109 T HA -0.088 4.261 4.350 -0.001 0.000 0.267 109 T C 1.809 176.529 174.700 0.033 0.000 1.039 109 T CA 1.306 63.410 62.100 0.007 0.000 1.142 109 T CB -0.711 68.157 68.868 0.001 0.000 0.866 109 T HN 0.474 nan 8.240 nan 0.000 0.444 110 G N 1.317 110.136 108.800 0.032 0.000 2.459 110 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.217 110 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.217 110 G C 1.713 176.694 174.900 0.135 0.000 1.183 110 G CA 1.040 46.190 45.100 0.084 0.000 0.776 110 G HN 0.441 nan 8.290 nan 0.000 0.552 111 V N 1.712 121.621 119.914 -0.008 0.000 2.343 111 V HA -0.123 3.997 4.120 -0.001 0.000 0.247 111 V C 3.300 179.427 176.094 0.055 0.000 1.051 111 V CA 1.886 64.125 62.300 -0.102 0.000 1.036 111 V CB -0.972 30.736 31.823 -0.192 0.000 0.654 111 V HN 0.468 nan 8.190 nan 0.000 0.451 112 A N 0.601 123.452 122.820 0.051 0.000 2.125 112 A HA -0.042 4.277 4.320 -0.001 0.000 0.219 112 A C 2.228 179.870 177.584 0.097 0.000 1.156 112 A CA 1.557 53.629 52.037 0.058 0.000 0.671 112 A CB -0.848 18.170 19.000 0.029 0.000 0.794 112 A HN 0.569 nan 8.150 nan 0.000 0.459 113 G N -2.037 106.856 108.800 0.154 0.000 2.712 113 G HA2 0.146 4.105 3.960 -0.001 0.000 0.212 113 G HA3 0.146 4.105 3.960 -0.001 0.000 0.212 113 G C 0.335 175.306 174.900 0.117 0.000 1.142 113 G CA -0.049 45.123 45.100 0.120 0.000 0.789 113 G HN 0.368 nan 8.290 nan 0.000 0.535 114 F N 2.269 122.198 119.950 -0.035 0.000 2.833 114 F HA 0.243 4.768 4.527 -0.002 0.000 0.327 114 F C 1.996 177.774 175.800 -0.037 0.000 1.184 114 F CA -0.511 57.468 58.000 -0.035 0.000 1.328 114 F CB -0.492 38.473 39.000 -0.058 0.000 1.440 114 F HN -0.078 nan 8.300 nan 0.000 0.569 115 T N -0.319 114.285 114.554 0.084 0.000 2.620 115 T HA -0.286 4.063 4.350 -0.001 0.000 0.267 115 T C 2.065 176.781 174.700 0.027 0.000 1.044 115 T CA 1.995 64.119 62.100 0.041 0.000 1.161 115 T CB -0.092 68.780 68.868 0.007 0.000 0.862 115 T HN 0.375 nan 8.240 nan 0.000 0.438 116 N N 0.815 119.523 118.700 0.013 0.000 2.142 116 N HA -0.024 4.716 4.740 -0.001 0.000 0.186 116 N C 2.228 177.744 175.510 0.009 0.000 1.023 116 N CA 1.074 54.124 53.050 0.000 0.000 0.852 116 N CB -0.486 37.993 38.487 -0.014 0.000 0.998 116 N HN 0.296 nan 8.380 nan 0.000 0.424 117 S N 1.476 117.206 115.700 0.050 0.000 2.368 117 S HA 0.034 4.504 4.470 -0.001 0.000 0.225 117 S C 2.182 176.766 174.600 -0.025 0.000 1.030 117 S CA 0.563 58.785 58.200 0.037 0.000 0.999 117 S CB -0.227 63.053 63.200 0.133 0.000 0.844 117 S HN 0.242 nan 8.310 nan 0.000 0.459 118 L N 1.090 122.314 121.223 0.003 0.000 2.046 118 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 118 L C 2.764 179.615 176.870 -0.032 0.000 1.077 118 L CA 1.368 56.195 54.840 -0.023 0.000 0.747 118 L CB -0.480 41.586 42.059 0.012 0.000 0.896 118 L HN 0.282 nan 8.230 nan 0.000 0.432 119 R N 0.350 120.834 120.500 -0.025 0.000 2.075 119 R HA -0.159 4.180 4.340 -0.001 0.000 0.232 119 R C 2.304 178.562 176.300 -0.071 0.000 1.126 119 R CA 1.487 57.564 56.100 -0.039 0.000 0.963 119 R CB -0.154 30.128 30.300 -0.030 0.000 0.858 119 R HN 0.265 nan 8.270 nan 0.000 0.435 120 M N 0.478 120.032 119.600 -0.076 0.000 2.175 120 M HA -0.134 4.346 4.480 -0.001 0.000 0.264 120 M C 2.182 178.378 176.300 -0.173 0.000 1.063 120 M CA 1.422 56.652 55.300 -0.117 0.000 1.119 120 M CB -0.052 32.496 32.600 -0.087 0.000 1.377 120 M HN 0.193 nan 8.290 nan 0.000 0.415 121 L N -0.550 120.601 121.223 -0.121 0.000 2.056 121 L HA -0.237 4.102 4.340 -0.001 0.000 0.207 121 L C 2.583 179.389 176.870 -0.106 0.000 1.078 121 L CA 1.390 56.184 54.840 -0.077 0.000 0.749 121 L CB -0.649 41.377 42.059 -0.054 0.000 0.901 121 L HN 0.387 nan 8.230 nan 0.000 0.433 122 Q N -0.080 119.676 119.800 -0.074 0.000 2.170 122 Q HA -0.242 4.098 4.340 -0.001 0.000 0.203 122 Q C 2.029 177.954 176.000 -0.125 0.000 0.976 122 Q CA 1.413 57.184 55.803 -0.054 0.000 0.858 122 Q CB 0.106 28.825 28.738 -0.032 0.000 0.907 122 Q HN 0.538 nan 8.270 nan 0.000 0.433 123 Q N -0.229 119.458 119.800 -0.188 0.000 2.451 123 Q HA -0.003 4.336 4.340 -0.001 0.000 0.206 123 Q C -0.361 175.410 176.000 -0.382 0.000 0.947 123 Q CA 0.324 55.994 55.803 -0.222 0.000 0.937 123 Q CB 0.430 29.059 28.738 -0.182 0.000 1.025 123 Q HN 0.220 nan 8.270 nan 0.000 0.511 124 K N 0.243 120.250 120.400 -0.655 0.000 3.192 124 K HA -0.183 4.137 4.320 -0.001 0.000 0.278 124 K C -0.683 175.120 176.600 -1.328 0.000 1.164 124 K CA 0.465 55.935 56.287 -1.362 0.000 0.816 124 K CB -1.301 30.710 32.500 -0.815 0.000 1.256 124 K HN 0.237 nan 8.250 nan 0.000 0.497 125 R N 0.412 120.415 120.500 -0.829 0.000 3.570 125 R HA 0.095 4.434 4.340 -0.001 0.000 0.233 125 R C 0.729 176.848 176.300 -0.302 0.000 1.492 125 R CA -0.343 55.477 56.100 -0.467 0.000 1.504 125 R CB -0.199 29.949 30.300 -0.254 0.000 1.314 125 R HN 0.280 nan 8.270 nan 0.000 0.687 126 W N 0.719 122.016 121.300 -0.005 0.000 2.317 126 W HA -0.213 4.447 4.660 0.000 0.000 0.318 126 W C 1.208 177.735 176.519 0.014 0.000 1.227 126 W CA 0.573 57.924 57.345 0.010 0.000 1.269 126 W CB -0.118 29.358 29.460 0.027 0.000 1.155 126 W HN 0.345 nan 8.180 nan 0.000 0.484 127 D N 0.067 120.581 120.400 0.189 0.000 2.149 127 D HA -0.128 4.512 4.640 -0.001 0.000 0.201 127 D C 1.814 178.155 176.300 0.069 0.000 0.972 127 D CA 1.399 55.471 54.000 0.119 0.000 0.835 127 D CB -0.548 40.302 40.800 0.083 0.000 0.966 127 D HN 0.308 nan 8.370 nan 0.000 0.476 128 E N 0.618 120.836 120.200 0.029 0.000 2.072 128 E HA -0.086 4.263 4.350 -0.001 0.000 0.191 128 E C 2.101 178.710 176.600 0.015 0.000 0.985 128 E CA 0.945 57.347 56.400 0.004 0.000 0.801 128 E CB -0.058 29.623 29.700 -0.031 0.000 0.750 128 E HN 0.199 nan 8.360 nan 0.000 0.452 129 A N 1.595 124.430 122.820 0.026 0.000 1.902 129 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 129 A C 2.408 180.034 177.584 0.070 0.000 1.181 129 A CA 1.721 53.776 52.037 0.029 0.000 0.623 129 A CB -0.666 18.349 19.000 0.026 0.000 0.818 129 A HN 0.294 nan 8.150 nan 0.000 0.443 130 A N -0.750 122.136 122.820 0.110 0.000 1.933 130 A HA 0.033 4.353 4.320 -0.001 0.000 0.218 130 A C 2.219 179.842 177.584 0.064 0.000 1.175 130 A CA 1.717 53.830 52.037 0.127 0.000 0.628 130 A CB -0.769 18.318 19.000 0.145 0.000 0.814 130 A HN 0.363 nan 8.150 nan 0.000 0.444 131 V N 0.901 120.836 119.914 0.034 0.000 2.358 131 V HA -0.227 3.893 4.120 -0.001 0.000 0.246 131 V C 2.492 178.578 176.094 -0.014 0.000 1.047 131 V CA 2.048 64.341 62.300 -0.011 0.000 1.035 131 V CB -0.816 31.002 31.823 -0.009 0.000 0.658 131 V HN 0.744 nan 8.190 nan 0.000 0.452 132 N N 0.192 118.904 118.700 0.019 0.000 2.188 132 N HA -0.113 4.626 4.740 -0.001 0.000 0.184 132 N C 1.883 177.451 175.510 0.097 0.000 1.018 132 N CA 1.270 54.339 53.050 0.032 0.000 0.858 132 N CB -0.045 38.461 38.487 0.031 0.000 0.989 132 N HN 0.417 nan 8.380 nan 0.000 0.426 133 L N 0.810 122.131 121.223 0.163 0.000 2.131 133 L HA -0.099 4.241 4.340 -0.001 0.000 0.210 133 L C 2.428 179.498 176.870 0.333 0.000 1.092 133 L CA 1.065 56.122 54.840 0.361 0.000 0.759 133 L CB -0.320 41.982 42.059 0.404 0.000 0.903 133 L HN 0.166 nan 8.230 nan 0.000 0.435 134 A N -0.597 122.241 122.820 0.030 0.000 2.168 134 A HA -0.084 4.235 4.320 -0.001 0.000 0.215 134 A C 1.249 178.676 177.584 -0.262 0.000 1.152 134 A CA 0.678 52.486 52.037 -0.383 0.000 0.716 134 A CB -0.219 18.309 19.000 -0.786 0.000 0.794 134 A HN 0.259 nan 8.150 nan 0.000 0.465 135 K N 1.853 122.221 120.400 -0.055 0.000 2.518 135 K HA 0.237 4.556 4.320 -0.001 0.000 0.244 135 K C -0.635 175.994 176.600 0.049 0.000 1.232 135 K CA 0.202 56.478 56.287 -0.017 0.000 1.189 135 K CB -0.171 32.312 32.500 -0.028 0.000 1.737 135 K HN 0.487 nan 8.250 nan 0.000 0.333 136 S N -1.005 114.786 115.700 0.152 0.000 2.550 136 S HA 0.287 4.757 4.470 -0.001 0.000 0.270 136 S C 0.579 175.340 174.600 0.269 0.000 1.145 136 S CA -1.141 57.182 58.200 0.205 0.000 0.852 136 S CB 2.231 65.693 63.200 0.436 0.000 1.119 136 S HN 0.488 nan 8.310 nan 0.000 0.465 137 R N -0.067 120.566 120.500 0.223 0.000 2.105 137 R HA -0.128 4.211 4.340 -0.001 0.000 0.239 137 R C 1.808 178.294 176.300 0.309 0.000 1.135 137 R CA 2.020 58.249 56.100 0.215 0.000 0.967 137 R CB -0.441 29.965 30.300 0.177 0.000 0.861 137 R HN 0.809 nan 8.270 nan 0.000 0.442 138 W N 0.610 122.044 121.300 0.223 0.000 2.318 138 W HA -0.312 4.349 4.660 0.000 0.000 0.313 138 W C 1.836 178.484 176.519 0.216 0.000 1.221 138 W CA 1.931 59.416 57.345 0.235 0.000 1.266 138 W CB -0.877 28.783 29.460 0.334 0.000 1.150 138 W HN 0.215 nan 8.180 nan 0.000 0.496 139 Y N 1.454 121.766 120.300 0.020 0.000 2.200 139 Y HA -0.180 4.370 4.550 -0.001 0.000 0.290 139 Y C 2.103 177.918 175.900 -0.141 0.000 1.137 139 Y CA 2.636 60.578 58.100 -0.264 0.000 1.163 139 Y CB -0.870 37.535 38.460 -0.093 0.000 0.988 139 Y HN -0.006 nan 8.280 nan 0.000 0.518 140 N N -0.556 118.216 118.700 0.120 0.000 2.270 140 N HA -0.154 4.585 4.740 -0.001 0.000 0.181 140 N C 1.611 177.080 175.510 -0.068 0.000 1.016 140 N CA 1.294 54.355 53.050 0.018 0.000 0.870 140 N CB -0.033 38.518 38.487 0.105 0.000 0.979 140 N HN 0.376 nan 8.380 nan 0.000 0.431 141 Q N -0.492 119.291 119.800 -0.028 0.000 2.163 141 Q HA 0.060 4.399 4.340 -0.001 0.000 0.198 141 Q C 0.418 176.368 176.000 -0.083 0.000 0.954 141 Q CA 1.035 56.822 55.803 -0.027 0.000 0.851 141 Q CB 0.039 28.802 28.738 0.043 0.000 0.928 141 Q HN 0.412 nan 8.270 nan 0.000 0.459 142 T N -1.496 112.961 114.554 -0.161 0.000 3.401 142 T HA 0.298 4.647 4.350 -0.001 0.000 0.341 142 T C -2.340 172.132 174.700 -0.381 0.000 1.674 142 T CA -1.600 60.384 62.100 -0.194 0.000 1.600 142 T CB 1.349 70.164 68.868 -0.089 0.000 0.974 142 T HN -0.117 nan 8.240 nan 0.000 0.672 143 P HA -0.071 nan 4.420 nan 0.000 0.216 143 P C 1.299 178.323 177.300 -0.460 0.000 1.153 143 P CA 1.030 63.729 63.100 -0.669 0.000 0.848 143 P CB 0.220 31.530 31.700 -0.649 0.000 0.787 144 N N -0.093 118.436 118.700 -0.284 0.000 2.084 144 N HA -0.146 4.593 4.740 -0.001 0.000 0.190 144 N C 2.006 177.406 175.510 -0.184 0.000 1.030 144 N CA 1.007 53.936 53.050 -0.200 0.000 0.849 144 N CB -0.747 37.657 38.487 -0.138 0.000 1.012 144 N HN 0.187 nan 8.380 nan 0.000 0.423 145 R N 0.884 121.288 120.500 -0.160 0.000 2.066 145 R HA -0.004 4.335 4.340 -0.001 0.000 0.232 145 R C 2.027 178.254 176.300 -0.122 0.000 1.131 145 R CA 1.424 57.477 56.100 -0.078 0.000 0.955 145 R CB -0.246 30.064 30.300 0.017 0.000 0.851 145 R HN 0.156 nan 8.270 nan 0.000 0.432 146 A N 1.378 123.963 122.820 -0.391 0.000 1.908 146 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 146 A C 1.992 179.436 177.584 -0.233 0.000 1.181 146 A CA 1.712 53.333 52.037 -0.693 0.000 0.627 146 A CB -0.364 17.789 19.000 -1.411 0.000 0.818 146 A HN 0.389 nan 8.150 nan 0.000 0.445 147 K N -0.658 119.643 120.400 -0.165 0.000 2.097 147 K HA -0.118 4.201 4.320 -0.001 0.000 0.206 147 K C 2.293 178.879 176.600 -0.022 0.000 1.049 147 K CA 1.339 57.617 56.287 -0.014 0.000 0.933 147 K CB -0.188 32.292 32.500 -0.034 0.000 0.717 147 K HN 0.406 nan 8.250 nan 0.000 0.442 148 R N 0.508 120.951 120.500 -0.095 0.000 2.073 148 R HA -0.097 4.243 4.340 -0.001 0.000 0.234 148 R C 2.331 178.646 176.300 0.025 0.000 1.134 148 R CA 1.286 57.282 56.100 -0.173 0.000 0.952 148 R CB -0.457 29.568 30.300 -0.457 0.000 0.850 148 R HN 0.014 nan 8.270 nan 0.000 0.433 149 V N 1.376 121.382 119.914 0.153 0.000 2.343 149 V HA -0.225 3.894 4.120 -0.001 0.000 0.247 149 V C 2.264 178.478 176.094 0.201 0.000 1.051 149 V CA 1.641 64.067 62.300 0.210 0.000 1.036 149 V CB -0.377 31.699 31.823 0.421 0.000 0.654 149 V HN 0.268 nan 8.190 nan 0.000 0.451 150 I N -0.003 120.757 120.570 0.317 0.000 2.226 150 I HA -0.237 3.933 4.170 -0.001 0.000 0.245 150 I C 2.523 178.781 176.117 0.234 0.000 1.100 150 I CA 1.831 63.356 61.300 0.375 0.000 1.374 150 I CB -0.564 37.617 38.000 0.302 0.000 1.057 150 I HN 0.295 nan 8.210 nan 0.000 0.413 151 T N -0.142 114.484 114.554 0.121 0.000 2.833 151 T HA -0.144 4.205 4.350 -0.001 0.000 0.269 151 T C 1.872 176.578 174.700 0.010 0.000 1.054 151 T CA 1.846 63.981 62.100 0.059 0.000 1.135 151 T CB -0.264 68.613 68.868 0.016 0.000 0.869 151 T HN 0.381 nan 8.240 nan 0.000 0.466 152 T N 1.589 116.131 114.554 -0.020 0.000 2.777 152 T HA -0.011 4.338 4.350 -0.001 0.000 0.266 152 T C 1.523 176.084 174.700 -0.231 0.000 1.040 152 T CA 0.903 62.900 62.100 -0.171 0.000 1.141 152 T CB -0.410 68.327 68.868 -0.217 0.000 0.868 152 T HN 0.258 nan 8.240 nan 0.000 0.444 153 F N 1.347 121.240 119.950 -0.096 0.000 2.186 153 F HA 0.111 4.638 4.527 -0.000 0.000 0.299 153 F C 2.545 178.227 175.800 -0.197 0.000 1.090 153 F CA 0.511 58.430 58.000 -0.135 0.000 1.307 153 F CB -0.439 38.587 39.000 0.044 0.000 1.019 153 F HN -0.019 nan 8.300 nan 0.000 0.489 154 R N -0.131 120.450 120.500 0.135 0.000 2.070 154 R HA -0.160 4.179 4.340 -0.001 0.000 0.233 154 R C 2.239 178.479 176.300 -0.100 0.000 1.137 154 R CA 2.249 58.403 56.100 0.090 0.000 0.945 154 R CB -0.470 29.901 30.300 0.119 0.000 0.845 154 R HN 0.411 nan 8.270 nan 0.000 0.430 155 T N -4.334 110.134 114.554 -0.143 0.000 3.040 155 T HA 0.171 4.521 4.350 -0.001 0.000 0.252 155 T C 1.271 175.792 174.700 -0.299 0.000 1.064 155 T CA 0.614 62.606 62.100 -0.178 0.000 1.110 155 T CB 0.567 69.374 68.868 -0.101 0.000 0.921 155 T HN 0.425 nan 8.240 nan 0.000 0.480 156 G N 1.786 110.356 108.800 -0.384 0.000 2.160 156 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.251 156 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.251 156 G C 0.199 174.862 174.900 -0.395 0.000 1.008 156 G CA 0.721 45.552 45.100 -0.447 0.000 0.724 156 G HN 1.294 nan 8.290 nan 0.000 0.514 157 T N -4.764 109.582 114.554 -0.347 0.000 2.887 157 T HA 0.578 4.928 4.350 -0.001 0.000 0.292 157 T C 0.321 174.853 174.700 -0.280 0.000 1.087 157 T CA -0.583 61.348 62.100 -0.282 0.000 1.009 157 T CB 1.325 70.136 68.868 -0.096 0.000 1.203 157 T HN 0.299 nan 8.240 nan 0.000 0.518 158 W N 0.398 121.696 121.300 -0.003 0.000 3.400 158 W HA 0.233 4.893 4.660 -0.000 0.000 0.347 158 W C 0.798 177.376 176.519 0.098 0.000 1.218 158 W CA -0.576 56.805 57.345 0.060 0.000 1.837 158 W CB 0.034 29.506 29.460 0.020 0.000 1.067 158 W HN 0.741 nan 8.180 nan 0.000 0.701 159 D N 0.842 121.366 120.400 0.206 0.000 2.190 159 D HA -0.226 4.413 4.640 -0.001 0.000 0.200 159 D C 2.185 178.545 176.300 0.100 0.000 0.992 159 D CA 1.697 55.775 54.000 0.130 0.000 0.854 159 D CB -0.504 40.329 40.800 0.056 0.000 0.936 159 D HN 0.206 nan 8.370 nan 0.000 0.462 160 A N -0.857 122.009 122.820 0.077 0.000 2.209 160 A HA -0.089 4.230 4.320 -0.001 0.000 0.212 160 A C 1.219 178.663 177.584 -0.232 0.000 1.158 160 A CA 0.610 52.587 52.037 -0.100 0.000 0.742 160 A CB -0.416 18.468 19.000 -0.194 0.000 0.790 160 A HN 0.268 nan 8.150 nan 0.000 0.472 161 Y N -0.337 120.023 120.300 0.100 0.000 2.444 161 Y HA 0.228 4.778 4.550 -0.001 0.000 0.249 161 Y C 0.520 176.441 175.900 0.036 0.000 1.134 161 Y CA -0.165 57.978 58.100 0.073 0.000 1.261 161 Y CB 0.411 38.937 38.460 0.110 0.000 1.143 161 Y HN 0.054 nan 8.280 nan 0.000 0.523 162 K N 1.097 121.599 120.400 0.170 0.000 2.298 162 K HA 0.148 4.468 4.320 -0.001 0.000 0.280 162 K C 0.192 176.821 176.600 0.048 0.000 1.032 162 K CA 0.325 56.670 56.287 0.096 0.000 0.958 162 K CB 0.437 32.992 32.500 0.091 0.000 0.978 162 K HN 0.305 nan 8.250 nan 0.000 0.472 163 N N -0.101 118.618 118.700 0.031 0.000 2.949 163 N HA -0.162 4.578 4.740 -0.001 0.000 0.192 163 N C -0.662 174.854 175.510 0.011 0.000 0.979 163 N CA 0.166 53.224 53.050 0.013 0.000 1.027 163 N CB -0.597 37.892 38.487 0.003 0.000 0.992 163 N HN 0.319 nan 8.380 nan 0.000 0.567 164 L N 0.000 121.240 121.223 0.028 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.860 54.840 0.033 0.000 0.813 164 L CB 0.000 42.090 42.059 0.052 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502