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 3o6k_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQTPLT LSVTIGQPAS IScKSGQSLL YSDGKTYLNW LLQRPGQSPK DATA SEQUENCE RLIYLVSKLD SGVPDRFTGS GSGTDFTLKI SRVEAEDLGI YYcWQGTHFP DATA SEQUENCE RTFGGGTKLE IKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRN 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.306 176.300 0.009 0.000 2.045 1 D CA 0.000 54.016 54.000 0.026 0.000 0.868 1 D CB 0.000 40.816 40.800 0.027 0.000 0.688 2 V N 1.359 121.277 119.914 0.006 0.000 2.470 2 V HA 0.197 4.317 4.120 -0.001 0.000 0.276 2 V C 0.498 176.607 176.094 0.025 0.000 1.040 2 V CA -0.459 61.836 62.300 -0.009 0.000 1.008 2 V CB 1.152 32.972 31.823 -0.006 0.000 0.990 2 V HN 0.363 nan 8.190 nan 0.000 0.477 3 V N 7.248 127.177 119.914 0.025 0.000 2.555 3 V HA 0.263 4.382 4.120 -0.001 0.000 0.286 3 V C 0.352 176.477 176.094 0.052 0.000 1.044 3 V CA -0.091 62.234 62.300 0.041 0.000 1.026 3 V CB 1.149 32.993 31.823 0.036 0.000 0.981 3 V HN 0.712 nan 8.190 nan 0.000 0.480 4 M N 4.148 123.786 119.600 0.064 0.000 2.181 4 M HA 0.393 4.872 4.480 -0.001 0.000 0.323 4 M C -0.403 175.942 176.300 0.076 0.000 1.004 4 M CA -0.188 55.150 55.300 0.063 0.000 0.941 4 M CB 1.445 34.075 32.600 0.050 0.000 1.579 4 M HN 0.543 nan 8.290 nan 0.000 0.427 5 T N 3.436 118.036 114.554 0.076 0.000 2.791 5 T HA 0.459 4.809 4.350 -0.001 0.000 0.288 5 T C -0.092 174.666 174.700 0.096 0.000 0.999 5 T CA -0.569 61.579 62.100 0.080 0.000 0.952 5 T CB 1.418 70.327 68.868 0.069 0.000 0.938 5 T HN 0.495 nan 8.240 nan 0.000 0.444 6 Q N 1.834 121.696 119.800 0.103 0.000 2.241 6 Q HA 0.568 4.908 4.340 -0.001 0.000 0.254 6 Q C -0.490 175.577 176.000 0.112 0.000 0.917 6 Q CA -0.569 55.314 55.803 0.133 0.000 0.919 6 Q CB 1.539 30.366 28.738 0.149 0.000 1.237 6 Q HN 0.505 nan 8.270 nan 0.000 0.434 7 T N 3.912 118.540 114.554 0.124 0.000 2.886 7 T HA 0.475 4.824 4.350 -0.001 0.000 0.292 7 T C -2.464 172.286 174.700 0.083 0.000 1.012 7 T CA -1.314 60.838 62.100 0.087 0.000 0.982 7 T CB 1.665 70.576 68.868 0.071 0.000 1.018 7 T HN 0.411 nan 8.240 nan 0.000 0.451 8 P HA 0.355 nan 4.420 nan 0.000 0.279 8 P C 0.648 177.978 177.300 0.050 0.000 1.276 8 P CA -0.624 62.503 63.100 0.044 0.000 0.801 8 P CB 1.110 32.827 31.700 0.028 0.000 1.127 9 L N -1.482 119.764 121.223 0.037 0.000 2.217 9 L HA 0.045 4.384 4.340 -0.001 0.000 0.211 9 L C 1.200 178.089 176.870 0.032 0.000 1.107 9 L CA 1.367 56.226 54.840 0.032 0.000 0.783 9 L CB -0.569 41.501 42.059 0.017 0.000 0.919 9 L HN 0.398 nan 8.230 nan 0.000 0.442 10 T N 0.365 114.938 114.554 0.032 0.000 2.916 10 T HA 0.626 4.975 4.350 -0.001 0.000 0.298 10 T C -0.817 173.907 174.700 0.040 0.000 1.031 10 T CA -0.368 61.755 62.100 0.038 0.000 0.993 10 T CB 2.133 71.014 68.868 0.020 0.000 1.045 10 T HN -0.116 nan 8.240 nan 0.000 0.454 11 L N 2.251 123.506 121.223 0.053 0.000 2.381 11 L HA 0.761 5.100 4.340 -0.001 0.000 0.268 11 L C -0.214 176.697 176.870 0.069 0.000 0.997 11 L CA -0.842 54.023 54.840 0.041 0.000 0.818 11 L CB 2.228 44.295 42.059 0.012 0.000 1.310 11 L HN 0.554 nan 8.230 nan 0.000 0.416 12 S N 2.344 118.084 115.700 0.068 0.000 2.605 12 S HA 0.824 5.294 4.470 -0.001 0.000 0.308 12 S C -1.116 173.526 174.600 0.070 0.000 1.113 12 S CA -0.453 57.810 58.200 0.104 0.000 1.049 12 S CB 1.224 64.507 63.200 0.138 0.000 1.001 12 S HN 0.298 nan 8.310 nan 0.000 0.480 13 V N 4.075 124.024 119.914 0.058 0.000 2.808 13 V HA 0.471 4.590 4.120 -0.001 0.000 0.308 13 V C 0.056 176.155 176.094 0.008 0.000 1.099 13 V CA -0.905 61.406 62.300 0.018 0.000 0.920 13 V CB 2.064 33.877 31.823 -0.015 0.000 1.014 13 V HN 0.877 nan 8.190 nan 0.000 0.425 14 T N 4.661 119.213 114.554 -0.004 0.000 2.907 14 T HA 0.505 4.855 4.350 -0.001 0.000 0.298 14 T C 0.339 175.022 174.700 -0.027 0.000 1.017 14 T CA -0.087 62.002 62.100 -0.019 0.000 1.118 14 T CB 0.534 69.393 68.868 -0.016 0.000 0.948 14 T HN 0.425 nan 8.240 nan 0.000 0.531 15 I N 2.373 122.924 120.570 -0.032 0.000 2.826 15 I HA 0.172 4.341 4.170 -0.001 0.000 0.295 15 I C 1.588 177.687 176.117 -0.031 0.000 1.213 15 I CA 1.179 62.462 61.300 -0.029 0.000 1.436 15 I CB 0.004 37.988 38.000 -0.027 0.000 1.348 15 I HN 1.019 nan 8.210 nan 0.000 0.570 16 G N 3.560 112.338 108.800 -0.036 0.000 2.195 16 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.246 16 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.246 16 G C 0.200 175.071 174.900 -0.047 0.000 0.984 16 G CA -0.455 44.621 45.100 -0.038 0.000 0.633 16 G HN 0.511 nan 8.290 nan 0.000 0.525 17 Q N 0.887 120.657 119.800 -0.051 0.000 2.226 17 Q HA 0.546 4.886 4.340 -0.001 0.000 0.256 17 Q C -2.284 173.666 176.000 -0.083 0.000 0.962 17 Q CA -1.867 53.902 55.803 -0.056 0.000 0.887 17 Q CB 2.066 30.779 28.738 -0.042 0.000 1.282 17 Q HN 0.336 nan 8.270 nan 0.000 0.449 18 P HA 0.430 nan 4.420 nan 0.000 0.276 18 P C -1.404 175.820 177.300 -0.126 0.000 1.252 18 P CA -0.279 62.747 63.100 -0.122 0.000 0.802 18 P CB 1.077 32.714 31.700 -0.105 0.000 1.035 19 A N 0.766 123.484 122.820 -0.170 0.000 2.587 19 A HA 0.711 5.031 4.320 -0.001 0.000 0.293 19 A C -0.773 176.694 177.584 -0.196 0.000 1.087 19 A CA -0.403 51.536 52.037 -0.164 0.000 0.692 19 A CB 1.278 20.169 19.000 -0.181 0.000 1.291 19 A HN 0.646 nan 8.150 nan 0.000 0.407 20 S N -0.049 115.554 115.700 -0.160 0.000 2.556 20 S HA 0.842 5.311 4.470 -0.001 0.000 0.271 20 S C -1.120 173.401 174.600 -0.132 0.000 1.135 20 S CA -0.557 57.540 58.200 -0.172 0.000 0.858 20 S CB 1.098 64.221 63.200 -0.128 0.000 1.114 20 S HN 0.793 nan 8.310 nan 0.000 0.468 21 I N 1.773 122.253 120.570 -0.150 0.000 2.545 21 I HA 0.498 4.667 4.170 -0.001 0.000 0.292 21 I C -0.145 176.040 176.117 0.113 0.000 1.040 21 I CA -0.637 60.649 61.300 -0.023 0.000 1.068 21 I CB 2.319 40.304 38.000 -0.025 0.000 1.251 21 I HN 0.727 nan 8.210 nan 0.000 0.424 22 S N 4.776 120.594 115.700 0.196 0.000 2.480 22 S HA 0.456 4.925 4.470 -0.001 0.000 0.286 22 S C -0.855 173.958 174.600 0.355 0.000 1.180 22 S CA -0.409 57.943 58.200 0.253 0.000 1.075 22 S CB 0.973 64.256 63.200 0.138 0.000 0.996 22 S HN 0.740 nan 8.310 nan 0.000 0.487 23 c N 6.032 124.877 118.600 0.408 0.000 2.369 23 c HA 0.688 5.258 4.570 -0.001 0.000 0.322 23 c C -0.833 173.407 174.090 0.250 0.000 1.258 23 c CA -0.645 55.840 56.329 0.259 0.000 1.487 23 c CB -0.147 42.387 42.510 0.041 0.000 2.165 23 c HN 0.988 nan 8.230 nan 0.000 0.483 24 K N 3.919 124.419 120.400 0.166 0.000 2.345 24 K HA 0.587 4.907 4.320 -0.001 0.000 0.255 24 K C -0.387 176.292 176.600 0.132 0.000 0.934 24 K CA -0.109 56.265 56.287 0.144 0.000 0.801 24 K CB 2.057 34.609 32.500 0.086 0.000 1.137 24 K HN 0.818 nan 8.250 nan 0.000 0.424 25 S N 0.077 115.873 115.700 0.160 0.000 2.593 25 S HA 0.350 4.820 4.470 -0.001 0.000 0.297 25 S C 1.076 175.728 174.600 0.086 0.000 1.112 25 S CA -0.767 57.511 58.200 0.129 0.000 1.043 25 S CB 1.661 64.974 63.200 0.188 0.000 1.054 25 S HN 0.741 nan 8.310 nan 0.000 0.516 26 G N 0.215 109.048 108.800 0.054 0.000 2.471 26 G HA2 0.138 4.097 3.960 -0.001 0.000 0.219 26 G HA3 0.138 4.097 3.960 -0.001 0.000 0.219 26 G C 0.352 175.260 174.900 0.014 0.000 1.125 26 G CA 0.397 45.512 45.100 0.026 0.000 0.775 26 G HN 0.717 nan 8.290 nan 0.000 0.548 27 Q N -0.971 118.842 119.800 0.022 0.000 2.501 27 Q HA 0.450 4.790 4.340 -0.001 0.000 0.288 27 Q C -0.992 175.093 176.000 0.141 0.000 1.051 27 Q CA -0.770 55.047 55.803 0.023 0.000 0.788 27 Q CB 1.790 30.449 28.738 -0.131 0.000 1.469 27 Q HN 0.070 nan 8.270 nan 0.000 0.416 28 S N 0.354 116.157 115.700 0.173 0.000 2.562 28 S HA 0.098 4.568 4.470 -0.001 0.000 0.281 28 S C 0.379 175.192 174.600 0.355 0.000 1.333 28 S CA -0.313 58.018 58.200 0.219 0.000 1.052 28 S CB 0.241 63.536 63.200 0.158 0.000 0.884 28 S HN 0.453 nan 8.310 nan 0.000 0.506 29 L N 4.350 125.758 121.223 0.308 0.000 2.611 29 L HA 0.408 4.747 4.340 -0.001 0.000 0.229 29 L C 0.267 177.231 176.870 0.158 0.000 1.137 29 L CA 0.283 55.261 54.840 0.230 0.000 0.901 29 L CB -0.972 41.194 42.059 0.179 0.000 1.098 29 L HN 0.660 nan 8.230 nan 0.000 0.456 30 L N -0.103 121.220 121.223 0.167 0.000 2.433 30 L HA 0.132 4.472 4.340 -0.001 0.000 0.275 30 L C -0.179 176.779 176.870 0.146 0.000 1.128 30 L CA 0.132 55.048 54.840 0.126 0.000 0.875 30 L CB 0.016 42.133 42.059 0.097 0.000 1.171 30 L HN 0.063 nan 8.230 nan 0.000 0.463 31 Y N 2.840 123.162 120.300 0.036 0.000 2.334 31 Y HA 0.233 4.783 4.550 -0.001 0.000 0.325 31 Y C 1.666 177.597 175.900 0.050 0.000 1.308 31 Y CA 0.007 58.140 58.100 0.054 0.000 1.389 31 Y CB 1.333 39.926 38.460 0.222 0.000 1.328 31 Y HN 0.820 nan 8.280 nan 0.000 0.532 32 S N -0.186 115.059 115.700 -0.759 0.000 2.507 32 S HA -0.157 4.312 4.470 -0.001 0.000 0.235 32 S C 0.882 175.322 174.600 -0.265 0.000 0.988 32 S CA 1.068 58.985 58.200 -0.471 0.000 0.944 32 S CB -0.555 62.319 63.200 -0.543 0.000 0.762 32 S HN 0.770 nan 8.310 nan 0.000 0.526 33 D N 0.350 120.659 120.400 -0.152 0.000 2.340 33 D HA 0.233 4.872 4.640 -0.001 0.000 0.220 33 D C 1.446 177.774 176.300 0.047 0.000 1.039 33 D CA 0.598 54.622 54.000 0.041 0.000 0.866 33 D CB -0.663 40.266 40.800 0.214 0.000 0.913 33 D HN 0.545 nan 8.370 nan 0.000 0.523 34 G N -0.025 108.792 108.800 0.028 0.000 2.199 34 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.254 34 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.254 34 G C 0.251 175.147 174.900 -0.008 0.000 0.982 34 G CA 0.263 45.370 45.100 0.012 0.000 0.632 34 G HN 0.475 nan 8.290 nan 0.000 0.529 35 K N 0.463 120.847 120.400 -0.027 0.000 2.087 35 K HA 0.584 4.903 4.320 -0.001 0.000 0.255 35 K C -0.602 175.860 176.600 -0.229 0.000 0.988 35 K CA -0.208 55.958 56.287 -0.201 0.000 0.915 35 K CB 1.221 33.459 32.500 -0.437 0.000 1.043 35 K HN 0.064 nan 8.250 nan 0.000 0.457 36 T N 2.279 116.661 114.554 -0.288 0.000 2.842 36 T HA 0.225 4.575 4.350 -0.001 0.000 0.308 36 T C -0.810 173.694 174.700 -0.327 0.000 1.041 36 T CA -0.507 61.492 62.100 -0.170 0.000 0.964 36 T CB -0.135 68.733 68.868 0.000 0.000 0.972 36 T HN 0.297 nan 8.240 nan 0.000 0.460 37 Y N 3.853 124.045 120.300 -0.179 0.000 2.667 37 Y HA 0.353 4.902 4.550 -0.001 0.000 0.340 37 Y C 0.299 175.918 175.900 -0.468 0.000 1.303 37 Y CA -0.775 57.153 58.100 -0.287 0.000 1.769 37 Y CB 0.088 38.378 38.460 -0.284 0.000 1.804 37 Y HN 0.339 nan 8.280 nan 0.000 0.451 38 L N 3.099 124.051 121.223 -0.450 0.000 2.346 38 L HA 0.588 4.928 4.340 -0.001 0.000 0.276 38 L C -1.324 175.147 176.870 -0.666 0.000 1.006 38 L CA -0.309 54.104 54.840 -0.711 0.000 0.817 38 L CB 1.601 43.012 42.059 -1.080 0.000 1.272 38 L HN 0.454 nan 8.230 nan 0.000 0.421 39 N N 3.825 121.993 118.700 -0.887 0.000 2.242 39 N HA 0.451 5.191 4.740 -0.001 0.000 0.292 39 N C -1.842 173.313 175.510 -0.592 0.000 1.125 39 N CA -0.279 52.324 53.050 -0.746 0.000 0.783 39 N CB 2.075 39.646 38.487 -1.528 0.000 1.558 39 N HN 0.525 nan 8.380 nan 0.000 0.472 40 W N 1.374 122.637 121.300 -0.062 0.000 2.844 40 W HA 0.615 5.275 4.660 -0.001 0.000 0.340 40 W C -0.443 176.236 176.519 0.266 0.000 1.093 40 W CA -0.718 56.719 57.345 0.153 0.000 1.212 40 W CB 1.237 30.794 29.460 0.161 0.000 1.422 40 W HN 0.341 nan 8.180 nan 0.000 0.515 41 L N 1.447 123.044 121.223 0.622 0.000 2.415 41 L HA 0.867 5.207 4.340 -0.001 0.000 0.256 41 L C -1.707 175.382 176.870 0.364 0.000 1.010 41 L CA -1.382 53.726 54.840 0.446 0.000 0.826 41 L CB 1.178 43.483 42.059 0.411 0.000 1.405 41 L HN 0.307 nan 8.230 nan 0.000 0.410 42 L N 1.329 122.630 121.223 0.130 0.000 2.341 42 L HA 0.655 4.994 4.340 -0.001 0.000 0.278 42 L C -0.746 176.100 176.870 -0.040 0.000 1.005 42 L CA -0.055 54.695 54.840 -0.149 0.000 0.818 42 L CB 1.736 43.616 42.059 -0.299 0.000 1.259 42 L HN 0.928 nan 8.230 nan 0.000 0.418 43 Q N 4.503 124.297 119.800 -0.011 0.000 2.357 43 Q HA 0.487 4.827 4.340 -0.001 0.000 0.266 43 Q C -0.815 175.170 176.000 -0.026 0.000 1.021 43 Q CA -0.551 55.262 55.803 0.016 0.000 0.784 43 Q CB 1.019 29.814 28.738 0.095 0.000 1.243 43 Q HN 0.698 nan 8.270 nan 0.000 0.465 44 R N 3.470 123.948 120.500 -0.037 0.000 2.615 44 R HA 0.318 4.658 4.340 -0.001 0.000 0.270 44 R C -2.274 174.027 176.300 0.003 0.000 1.081 44 R CA -1.701 54.386 56.100 -0.021 0.000 1.154 44 R CB 0.171 30.461 30.300 -0.016 0.000 1.063 44 R HN 0.477 nan 8.270 nan 0.000 0.519 45 P HA -0.011 nan 4.420 nan 0.000 0.263 45 P C 0.262 177.569 177.300 0.013 0.000 1.195 45 P CA 0.955 64.069 63.100 0.023 0.000 0.762 45 P CB 0.612 32.330 31.700 0.030 0.000 0.799 46 G N 1.685 110.492 108.800 0.011 0.000 2.162 46 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.260 46 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.260 46 G C 0.087 174.983 174.900 -0.006 0.000 0.976 46 G CA -0.162 44.939 45.100 0.002 0.000 0.655 46 G HN 0.565 nan 8.290 nan 0.000 0.533 47 Q N -0.282 119.513 119.800 -0.009 0.000 2.378 47 Q HA 0.655 4.994 4.340 -0.001 0.000 0.276 47 Q C 0.374 176.359 176.000 -0.025 0.000 1.083 47 Q CA -0.172 55.622 55.803 -0.016 0.000 0.856 47 Q CB 1.797 30.527 28.738 -0.014 0.000 1.383 47 Q HN 0.568 nan 8.270 nan 0.000 0.458 48 S N 0.032 115.714 115.700 -0.030 0.000 2.632 48 S HA 0.507 4.976 4.470 -0.001 0.000 0.271 48 S C -2.491 172.086 174.600 -0.039 0.000 1.260 48 S CA -1.272 56.902 58.200 -0.044 0.000 1.010 48 S CB 0.638 63.811 63.200 -0.045 0.000 0.965 48 S HN 0.246 nan 8.310 nan 0.000 0.534 49 P HA 0.170 nan 4.420 nan 0.000 0.267 49 P C -0.743 176.555 177.300 -0.003 0.000 1.201 49 P CA -0.061 63.020 63.100 -0.031 0.000 0.775 49 P CB 0.302 31.958 31.700 -0.074 0.000 0.854 50 K N 2.302 122.717 120.400 0.025 0.000 2.426 50 K HA 0.300 4.620 4.320 -0.001 0.000 0.254 50 K C -0.158 176.488 176.600 0.077 0.000 0.936 50 K CA -0.878 55.424 56.287 0.026 0.000 0.801 50 K CB 2.504 35.000 32.500 -0.007 0.000 1.139 50 K HN 0.406 nan 8.250 nan 0.000 0.424 51 R N 3.447 124.004 120.500 0.096 0.000 2.522 51 R HA 0.044 4.384 4.340 -0.001 0.000 0.284 51 R C 0.475 176.852 176.300 0.127 0.000 1.032 51 R CA 0.287 56.482 56.100 0.159 0.000 1.049 51 R CB 0.359 30.748 30.300 0.148 0.000 0.956 51 R HN 0.635 nan 8.270 nan 0.000 0.422 52 L N 4.329 125.662 121.223 0.183 0.000 2.435 52 L HA 0.305 4.645 4.340 -0.001 0.000 0.195 52 L C 0.363 177.333 176.870 0.168 0.000 1.072 52 L CA 0.156 55.057 54.840 0.103 0.000 0.833 52 L CB 0.237 42.345 42.059 0.082 0.000 1.081 52 L HN 0.521 nan 8.230 nan 0.000 0.485 53 I N -0.484 120.246 120.570 0.268 0.000 2.656 53 I HA 0.302 4.471 4.170 -0.001 0.000 0.292 53 I C -1.281 174.981 176.117 0.242 0.000 1.144 53 I CA -0.589 60.843 61.300 0.220 0.000 1.038 53 I CB 2.039 40.205 38.000 0.276 0.000 1.244 53 I HN 0.049 nan 8.210 nan 0.000 0.420 54 Y N 2.931 123.245 120.300 0.023 0.000 2.609 54 Y HA 0.706 5.255 4.550 -0.001 0.000 0.342 54 Y C 0.279 176.130 175.900 -0.082 0.000 1.058 54 Y CA -1.487 56.571 58.100 -0.071 0.000 1.055 54 Y CB 1.312 39.748 38.460 -0.041 0.000 1.292 54 Y HN 0.391 nan 8.280 nan 0.000 0.476 55 L N 2.148 123.304 121.223 -0.112 0.000 3.660 55 L HA -0.393 3.946 4.340 -0.001 0.000 0.440 55 L C 0.627 177.386 176.870 -0.185 0.000 1.262 55 L CA 0.646 55.365 54.840 -0.202 0.000 0.837 55 L CB -1.803 40.143 42.059 -0.190 0.000 1.689 55 L HN 0.942 nan 8.230 nan 0.000 0.890 56 V N -3.249 116.572 119.914 -0.155 0.000 0.489 56 V HA -0.475 3.645 4.120 -0.001 0.000 0.092 56 V C 1.436 177.558 176.094 0.047 0.000 2.367 56 V CA 2.592 64.877 62.300 -0.026 0.000 3.630 56 V CB -1.324 30.541 31.823 0.070 0.000 0.914 56 V HN 0.883 nan 8.190 nan 0.000 0.957 57 S N -2.315 113.354 115.700 -0.052 0.000 2.787 57 S HA 0.287 4.756 4.470 -0.001 0.000 0.255 57 S C 0.208 174.720 174.600 -0.146 0.000 1.051 57 S CA -0.420 57.750 58.200 -0.050 0.000 1.124 57 S CB 0.535 63.718 63.200 -0.028 0.000 1.104 57 S HN 0.557 nan 8.310 nan 0.000 0.623 58 K N 2.134 122.336 120.400 -0.330 0.000 2.339 58 K HA 0.362 4.681 4.320 -0.001 0.000 0.286 58 K C -0.754 175.594 176.600 -0.420 0.000 1.050 58 K CA -0.451 55.518 56.287 -0.531 0.000 0.956 58 K CB 1.204 33.043 32.500 -1.101 0.000 0.990 58 K HN 0.317 nan 8.250 nan 0.000 0.475 59 L N 2.925 124.055 121.223 -0.154 0.000 2.265 59 L HA 0.145 4.484 4.340 -0.001 0.000 0.288 59 L C -0.012 176.949 176.870 0.153 0.000 1.058 59 L CA -0.220 54.631 54.840 0.020 0.000 0.809 59 L CB 0.666 42.746 42.059 0.035 0.000 1.179 59 L HN 0.561 nan 8.230 nan 0.000 0.429 60 D N 1.768 122.292 120.400 0.207 0.000 2.472 60 D HA -0.028 4.612 4.640 -0.001 0.000 0.237 60 D C 1.141 177.510 176.300 0.115 0.000 1.141 60 D CA 0.967 55.092 54.000 0.209 0.000 0.875 60 D CB 1.086 41.966 40.800 0.134 0.000 1.192 60 D HN 0.695 nan 8.370 nan 0.000 0.450 61 S N 1.732 117.492 115.700 0.100 0.000 2.481 61 S HA -0.012 4.458 4.470 -0.001 0.000 0.231 61 S C 1.879 176.505 174.600 0.043 0.000 0.996 61 S CA 0.344 58.584 58.200 0.067 0.000 0.942 61 S CB 0.089 63.325 63.200 0.060 0.000 0.768 61 S HN 0.548 nan 8.310 nan 0.000 0.520 62 G N 0.638 109.457 108.800 0.032 0.000 2.985 62 G HA2 0.349 4.308 3.960 -0.001 0.000 0.209 62 G HA3 0.349 4.308 3.960 -0.001 0.000 0.209 62 G C 0.100 175.003 174.900 0.005 0.000 1.165 62 G CA -0.031 45.079 45.100 0.017 0.000 0.776 62 G HN 0.434 nan 8.290 nan 0.000 0.541 63 V N 2.625 122.540 119.914 0.001 0.000 2.435 63 V HA 0.344 4.463 4.120 -0.001 0.000 0.290 63 V C -1.805 174.317 176.094 0.047 0.000 1.030 63 V CA -1.919 60.358 62.300 -0.038 0.000 0.881 63 V CB 2.093 33.828 31.823 -0.145 0.000 0.983 63 V HN 0.067 nan 8.190 nan 0.000 0.445 64 P HA 0.145 nan 4.420 nan 0.000 0.272 64 P C -0.155 177.273 177.300 0.213 0.000 1.223 64 P CA -0.154 63.040 63.100 0.156 0.000 0.784 64 P CB 0.833 32.639 31.700 0.177 0.000 0.923 65 D N 1.471 121.949 120.400 0.129 0.000 2.363 65 D HA -0.131 4.508 4.640 -0.001 0.000 0.226 65 D C 1.463 177.808 176.300 0.076 0.000 1.020 65 D CA 0.333 54.395 54.000 0.104 0.000 0.892 65 D CB -0.484 40.350 40.800 0.056 0.000 0.900 65 D HN 0.447 nan 8.370 nan 0.000 0.531 66 R N -0.161 120.383 120.500 0.074 0.000 2.241 66 R HA -0.052 4.287 4.340 -0.001 0.000 0.224 66 R C -0.156 176.037 176.300 -0.178 0.000 1.101 66 R CA 0.344 56.414 56.100 -0.050 0.000 0.995 66 R CB -0.704 29.547 30.300 -0.081 0.000 0.870 66 R HN 0.099 nan 8.270 nan 0.000 0.463 67 F N 2.053 121.978 119.950 -0.041 0.000 2.404 67 F HA 0.282 4.809 4.527 -0.001 0.000 0.345 67 F C 0.499 176.253 175.800 -0.077 0.000 1.110 67 F CA -0.315 57.642 58.000 -0.072 0.000 1.130 67 F CB 1.813 40.789 39.000 -0.040 0.000 1.129 67 F HN -0.012 nan 8.300 nan 0.000 0.500 68 T N -0.046 114.520 114.554 0.019 0.000 2.903 68 T HA 0.820 5.170 4.350 -0.001 0.000 0.299 68 T C -0.432 174.227 174.700 -0.068 0.000 1.093 68 T CA -1.039 61.055 62.100 -0.010 0.000 1.002 68 T CB 1.775 70.621 68.868 -0.035 0.000 1.127 68 T HN 0.787 nan 8.240 nan 0.000 0.488 69 G N 0.458 109.239 108.800 -0.032 0.000 2.482 69 G HA2 0.693 4.652 3.960 -0.001 0.000 0.317 69 G HA3 0.693 4.652 3.960 -0.001 0.000 0.317 69 G C -0.677 174.267 174.900 0.073 0.000 1.241 69 G CA -0.642 44.459 45.100 0.002 0.000 0.967 69 G HN 1.295 nan 8.290 nan 0.000 0.482 70 S N -0.453 115.334 115.700 0.146 0.000 2.705 70 S HA 0.976 5.446 4.470 -0.001 0.000 0.280 70 S C 0.010 174.760 174.600 0.250 0.000 1.174 70 S CA -0.080 58.208 58.200 0.147 0.000 0.823 70 S CB 1.718 64.954 63.200 0.060 0.000 1.162 70 S HN 2.549 nan 8.310 nan 0.000 0.487 71 G N -0.121 108.761 108.800 0.137 0.000 2.353 71 G HA2 0.471 4.430 3.960 -0.001 0.000 0.615 71 G HA3 0.471 4.430 3.960 -0.001 0.000 0.615 71 G C -0.691 174.152 174.900 -0.096 0.000 1.280 71 G CA 0.071 45.140 45.100 -0.051 0.000 1.000 71 G HN 2.349 nan 8.290 nan 0.000 0.516 72 S N -1.669 113.743 115.700 -0.481 0.000 2.578 72 S HA 0.913 5.382 4.470 -0.001 0.000 0.272 72 S C 0.997 175.367 174.600 -0.383 0.000 1.145 72 S CA 0.720 58.785 58.200 -0.225 0.000 0.835 72 S CB 1.264 64.419 63.200 -0.074 0.000 1.104 72 S HN 3.082 nan 8.310 nan 0.000 0.458 73 G N 1.725 110.493 108.800 -0.054 0.000 2.889 73 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.308 73 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.308 73 G C 0.859 175.759 174.900 0.000 0.000 1.248 73 G CA 1.524 46.612 45.100 -0.020 0.000 0.982 73 G HN 2.297 nan 8.290 nan 0.000 0.571 74 T N -2.241 112.222 114.554 -0.152 0.000 3.043 74 T HA 0.501 4.851 4.350 -0.001 0.000 0.272 74 T C 0.061 174.647 174.700 -0.190 0.000 0.990 74 T CA 1.070 63.154 62.100 -0.028 0.000 0.897 74 T CB 0.838 69.713 68.868 0.012 0.000 1.111 74 T HN 0.441 nan 8.240 nan 0.000 0.529 75 D N 0.574 120.603 120.400 -0.618 0.000 2.408 75 D HA 0.648 5.288 4.640 -0.001 0.000 0.243 75 D C -1.364 174.485 176.300 -0.753 0.000 1.075 75 D CA -0.338 53.382 54.000 -0.467 0.000 0.832 75 D CB 1.129 41.768 40.800 -0.268 0.000 1.162 75 D HN 0.178 nan 8.370 nan 0.000 0.515 76 F N 0.451 120.472 119.950 0.117 0.000 2.613 76 F HA 0.647 5.173 4.527 -0.001 0.000 0.314 76 F C 0.110 176.087 175.800 0.296 0.000 1.075 76 F CA -0.702 57.417 58.000 0.198 0.000 0.945 76 F CB 2.446 41.574 39.000 0.214 0.000 1.310 76 F HN -0.018 nan 8.300 nan 0.000 0.467 77 T N 2.362 117.195 114.554 0.465 0.000 2.952 77 T HA 0.510 4.860 4.350 -0.001 0.000 0.305 77 T C -1.757 172.938 174.700 -0.008 0.000 1.064 77 T CA -0.466 61.774 62.100 0.232 0.000 1.008 77 T CB 1.912 70.825 68.868 0.076 0.000 1.078 77 T HN 0.471 nan 8.240 nan 0.000 0.459 78 L N 3.068 124.010 121.223 -0.468 0.000 2.282 78 L HA 0.685 5.025 4.340 -0.001 0.000 0.288 78 L C -0.285 176.313 176.870 -0.454 0.000 1.033 78 L CA -0.253 54.088 54.840 -0.832 0.000 0.807 78 L CB 0.859 41.882 42.059 -1.726 0.000 1.209 78 L HN 0.531 nan 8.230 nan 0.000 0.423 79 K N 5.608 125.813 120.400 -0.325 0.000 2.270 79 K HA 0.613 4.933 4.320 -0.001 0.000 0.255 79 K C -1.390 174.993 176.600 -0.361 0.000 0.936 79 K CA -0.599 55.522 56.287 -0.277 0.000 0.809 79 K CB 1.185 33.577 32.500 -0.181 0.000 1.131 79 K HN 0.682 nan 8.250 nan 0.000 0.427 80 I N 3.867 124.179 120.570 -0.430 0.000 2.355 80 I HA 0.075 4.244 4.170 -0.001 0.000 0.288 80 I C 1.247 177.146 176.117 -0.364 0.000 0.999 80 I CA -0.509 60.435 61.300 -0.593 0.000 1.163 80 I CB 1.884 39.448 38.000 -0.727 0.000 1.316 80 I HN 0.786 nan 8.210 nan 0.000 0.454 81 S N 6.062 121.581 115.700 -0.301 0.000 2.387 81 S HA -0.040 4.430 4.470 -0.001 0.000 0.226 81 S C 0.833 175.337 174.600 -0.161 0.000 1.026 81 S CA 0.353 58.441 58.200 -0.186 0.000 0.972 81 S CB 0.015 63.134 63.200 -0.134 0.000 0.814 81 S HN 0.796 nan 8.310 nan 0.000 0.477 82 R N 0.052 120.443 120.500 -0.181 0.000 2.510 82 R HA 0.620 4.959 4.340 -0.001 0.000 0.287 82 R C -1.910 174.300 176.300 -0.150 0.000 1.084 82 R CA -0.773 55.247 56.100 -0.134 0.000 0.934 82 R CB 1.298 31.548 30.300 -0.084 0.000 1.201 82 R HN 0.039 nan 8.270 nan 0.000 0.431 83 V N 3.471 123.310 119.914 -0.125 0.000 2.614 83 V HA 0.195 4.314 4.120 -0.001 0.000 0.291 83 V C 0.193 176.265 176.094 -0.037 0.000 1.049 83 V CA 0.055 62.296 62.300 -0.098 0.000 1.038 83 V CB 1.200 32.977 31.823 -0.076 0.000 0.980 83 V HN 0.750 nan 8.190 nan 0.000 0.481 84 E N 2.377 122.582 120.200 0.008 0.000 2.339 84 E HA 0.568 4.918 4.350 -0.001 0.000 0.262 84 E C 0.924 177.554 176.600 0.050 0.000 0.934 84 E CA -0.317 56.102 56.400 0.030 0.000 0.802 84 E CB 1.915 31.644 29.700 0.049 0.000 1.275 84 E HN 0.531 nan 8.360 nan 0.000 0.427 85 A N 1.307 124.146 122.820 0.032 0.000 1.908 85 A HA -0.221 4.099 4.320 -0.001 0.000 0.218 85 A C 1.570 179.184 177.584 0.049 0.000 1.181 85 A CA 2.004 54.056 52.037 0.025 0.000 0.627 85 A CB -0.581 18.421 19.000 0.003 0.000 0.818 85 A HN 0.647 nan 8.150 nan 0.000 0.445 86 E N 0.014 120.252 120.200 0.064 0.000 2.472 86 E HA -0.174 4.175 4.350 -0.001 0.000 0.200 86 E C 0.033 176.708 176.600 0.124 0.000 1.046 86 E CA 1.132 57.577 56.400 0.075 0.000 0.871 86 E CB -0.440 29.301 29.700 0.069 0.000 0.806 86 E HN 0.526 nan 8.360 nan 0.000 0.533 87 D N 1.101 121.608 120.400 0.179 0.000 2.363 87 D HA -0.002 4.637 4.640 -0.001 0.000 0.220 87 D C 0.676 177.154 176.300 0.297 0.000 0.994 87 D CA -0.008 54.181 54.000 0.316 0.000 0.890 87 D CB -0.237 40.766 40.800 0.338 0.000 0.906 87 D HN 0.176 nan 8.370 nan 0.000 0.530 88 L N 0.858 122.182 121.223 0.169 0.000 2.640 88 L HA 0.278 4.618 4.340 -0.001 0.000 0.280 88 L C 0.746 177.670 176.870 0.091 0.000 1.229 88 L CA 1.041 55.959 54.840 0.130 0.000 0.919 88 L CB -0.408 41.690 42.059 0.064 0.000 1.168 88 L HN 0.228 nan 8.230 nan 0.000 0.496 89 G N 4.466 113.325 108.800 0.099 0.000 2.350 89 G HA2 0.148 4.108 3.960 -0.001 0.000 0.282 89 G HA3 0.148 4.108 3.960 -0.001 0.000 0.282 89 G C -1.456 173.433 174.900 -0.019 0.000 1.314 89 G CA -0.505 44.596 45.100 0.002 0.000 0.915 89 G HN 0.645 nan 8.290 nan 0.000 0.499 90 I N 0.586 121.101 120.570 -0.093 0.000 2.378 90 I HA 0.457 4.627 4.170 -0.001 0.000 0.291 90 I C -0.923 175.060 176.117 -0.222 0.000 0.992 90 I CA -0.728 60.518 61.300 -0.090 0.000 1.154 90 I CB 1.662 39.621 38.000 -0.069 0.000 1.315 90 I HN 0.415 nan 8.210 nan 0.000 0.448 91 Y N 5.294 125.567 120.300 -0.045 0.000 2.342 91 Y HA 0.497 5.046 4.550 -0.001 0.000 0.334 91 Y C -0.711 175.201 175.900 0.021 0.000 1.067 91 Y CA -0.305 57.883 58.100 0.146 0.000 1.128 91 Y CB 1.249 39.839 38.460 0.216 0.000 1.200 91 Y HN 0.342 nan 8.280 nan 0.000 0.464 92 Y N 1.525 122.113 120.300 0.480 0.000 2.442 92 Y HA 0.498 5.048 4.550 -0.001 0.000 0.344 92 Y C -0.119 175.981 175.900 0.333 0.000 0.976 92 Y CA -1.407 56.931 58.100 0.398 0.000 1.040 92 Y CB 1.403 40.097 38.460 0.391 0.000 1.228 92 Y HN 0.733 nan 8.280 nan 0.000 0.451 93 c N 2.133 120.801 118.600 0.113 0.000 2.364 93 c HA 0.825 5.394 4.570 -0.001 0.000 0.356 93 c C -0.779 173.248 174.090 -0.104 0.000 1.201 93 c CA -0.762 55.276 56.329 -0.484 0.000 2.227 93 c CB 0.436 42.205 42.510 -1.234 0.000 2.387 93 c HN 0.978 nan 8.230 nan 0.000 0.546 94 W N 2.639 123.644 121.300 -0.492 0.000 3.296 94 W HA 0.587 5.247 4.660 -0.001 0.000 0.314 94 W C -1.809 174.408 176.519 -0.502 0.000 1.238 94 W CA -0.895 56.087 57.345 -0.606 0.000 1.193 94 W CB 0.886 29.582 29.460 -1.274 0.000 1.383 94 W HN 0.900 nan 8.180 nan 0.000 0.545 95 Q N 1.241 120.885 119.800 -0.260 0.000 2.312 95 Q HA 0.673 5.012 4.340 -0.001 0.000 0.263 95 Q C 0.003 175.929 176.000 -0.124 0.000 0.995 95 Q CA -0.427 55.209 55.803 -0.278 0.000 0.853 95 Q CB 2.177 30.833 28.738 -0.138 0.000 1.300 95 Q HN 0.691 nan 8.270 nan 0.000 0.448 96 G N 1.247 109.916 108.800 -0.218 0.000 3.453 96 G HA2 0.093 4.052 3.960 -0.001 0.000 0.263 96 G HA3 0.093 4.052 3.960 -0.001 0.000 0.263 96 G C 0.296 175.013 174.900 -0.306 0.000 1.060 96 G CA 0.068 45.073 45.100 -0.158 0.000 0.793 96 G HN 0.650 nan 8.290 nan 0.000 0.532 97 T N 0.281 114.711 114.554 -0.207 0.000 2.939 97 T HA 0.090 4.439 4.350 -0.001 0.000 0.254 97 T C 0.572 175.071 174.700 -0.336 0.000 1.041 97 T CA 0.518 62.440 62.100 -0.297 0.000 1.142 97 T CB -0.036 68.704 68.868 -0.213 0.000 0.874 97 T HN 0.277 nan 8.240 nan 0.000 0.452 98 H N -0.267 118.816 119.070 0.021 0.000 2.457 98 H HA 0.315 4.870 4.556 -0.001 0.000 0.335 98 H C -0.999 174.376 175.328 0.078 0.000 1.115 98 H CA -1.082 55.019 56.048 0.088 0.000 1.219 98 H CB 0.843 30.660 29.762 0.092 0.000 1.471 98 H HN 0.148 nan 8.280 nan 0.000 0.491 99 F N 5.573 125.585 119.950 0.103 0.000 2.467 99 F HA 0.167 4.693 4.527 -0.001 0.000 0.362 99 F C -1.521 174.322 175.800 0.072 0.000 1.090 99 F CA -1.276 56.759 58.000 0.058 0.000 1.202 99 F CB 0.674 39.699 39.000 0.041 0.000 1.113 99 F HN 0.385 nan 8.300 nan 0.000 0.541 100 P HA 0.208 nan 4.420 nan 0.000 0.278 100 P C -0.911 176.237 177.300 -0.254 0.000 1.238 100 P CA -0.522 62.211 63.100 -0.610 0.000 0.794 100 P CB 0.778 32.236 31.700 -0.403 0.000 0.955 101 R N 0.726 121.074 120.500 -0.253 0.000 2.619 101 R HA 0.224 4.564 4.340 -0.001 0.000 0.268 101 R C 0.593 176.877 176.300 -0.027 0.000 0.990 101 R CA 0.925 56.977 56.100 -0.080 0.000 1.092 101 R CB -0.141 30.119 30.300 -0.066 0.000 0.935 101 R HN 0.652 nan 8.270 nan 0.000 0.415 102 T N -0.524 114.026 114.554 -0.006 0.000 2.900 102 T HA 0.570 4.919 4.350 -0.001 0.000 0.303 102 T C -0.681 174.021 174.700 0.003 0.000 1.142 102 T CA -0.881 61.264 62.100 0.075 0.000 1.007 102 T CB 1.114 70.024 68.868 0.070 0.000 1.156 102 T HN 0.282 nan 8.240 nan 0.000 0.490 103 F N 0.437 120.432 119.950 0.075 0.000 2.492 103 F HA 0.664 5.191 4.527 -0.001 0.000 0.327 103 F C 1.398 177.274 175.800 0.127 0.000 1.079 103 F CA -0.692 57.385 58.000 0.129 0.000 0.967 103 F CB 1.619 40.650 39.000 0.052 0.000 1.169 103 F HN 1.026 nan 8.300 nan 0.000 0.472 104 G N 0.462 109.439 108.800 0.296 0.000 2.690 104 G HA2 0.290 4.249 3.960 -0.001 0.000 0.239 104 G HA3 0.290 4.249 3.960 -0.001 0.000 0.239 104 G C 1.009 176.113 174.900 0.340 0.000 1.233 104 G CA -0.136 45.109 45.100 0.243 0.000 0.847 104 G HN 0.968 nan 8.290 nan 0.000 0.588 105 G N -0.912 108.017 108.800 0.214 0.000 2.650 105 G HA2 0.481 4.440 3.960 -0.001 0.000 0.214 105 G HA3 0.481 4.440 3.960 -0.001 0.000 0.214 105 G C 0.993 175.952 174.900 0.100 0.000 1.136 105 G CA 0.887 46.097 45.100 0.184 0.000 0.789 105 G HN 2.014 nan 8.290 nan 0.000 0.536 106 G N -1.802 106.971 108.800 -0.045 0.000 2.712 106 G HA2 0.145 4.104 3.960 -0.001 0.000 0.686 106 G HA3 0.145 4.104 3.960 -0.001 0.000 0.686 106 G C -0.602 174.213 174.900 -0.141 0.000 1.181 106 G CA -0.376 44.458 45.100 -0.442 0.000 0.762 106 G HN 0.562 nan 8.290 nan 0.000 0.641 107 T N 1.598 116.106 114.554 -0.077 0.000 2.809 107 T HA 0.560 4.909 4.350 -0.001 0.000 0.284 107 T C 0.163 174.922 174.700 0.097 0.000 0.992 107 T CA -0.534 61.601 62.100 0.058 0.000 0.957 107 T CB 1.639 70.591 68.868 0.140 0.000 0.942 107 T HN 0.775 nan 8.240 nan 0.000 0.439 108 K N 3.227 123.674 120.400 0.078 0.000 2.227 108 K HA 0.554 4.874 4.320 -0.001 0.000 0.280 108 K C -0.972 175.725 176.600 0.161 0.000 1.041 108 K CA -0.752 55.601 56.287 0.110 0.000 0.905 108 K CB 0.455 32.997 32.500 0.070 0.000 1.068 108 K HN 0.352 nan 8.250 nan 0.000 0.470 109 L N 3.965 125.329 121.223 0.236 0.000 2.287 109 L HA 0.418 4.758 4.340 -0.001 0.000 0.287 109 L C -0.739 176.245 176.870 0.189 0.000 1.022 109 L CA 0.043 55.013 54.840 0.217 0.000 0.814 109 L CB 1.170 43.422 42.059 0.322 0.000 1.217 109 L HN 0.841 nan 8.230 nan 0.000 0.420 110 E N 5.356 125.657 120.200 0.167 0.000 2.202 110 E HA 0.354 4.704 4.350 -0.001 0.000 0.272 110 E C -1.207 175.477 176.600 0.140 0.000 0.951 110 E CA -0.885 55.629 56.400 0.189 0.000 0.813 110 E CB 1.418 31.288 29.700 0.283 0.000 1.151 110 E HN 0.521 nan 8.360 nan 0.000 0.398 111 I N 3.540 124.165 120.570 0.091 0.000 2.365 111 I HA 0.212 4.381 4.170 -0.001 0.000 0.291 111 I C 0.565 176.665 176.117 -0.029 0.000 1.004 111 I CA -0.381 60.932 61.300 0.021 0.000 1.311 111 I CB 0.962 38.947 38.000 -0.026 0.000 1.401 111 I HN 0.506 nan 8.210 nan 0.000 0.491 112 K N 6.648 127.027 120.400 -0.035 0.000 2.270 112 K HA 0.422 4.741 4.320 -0.001 0.000 0.276 112 K C 0.070 176.476 176.600 -0.325 0.000 1.023 112 K CA -0.389 55.824 56.287 -0.125 0.000 0.955 112 K CB 1.324 33.829 32.500 0.010 0.000 0.975 112 K HN 0.654 nan 8.250 nan 0.000 0.471 113 R N 0.203 120.295 120.500 -0.681 0.000 2.947 113 R HA 0.661 5.000 4.340 -0.001 0.000 0.253 113 R C -1.087 175.029 176.300 -0.307 0.000 1.208 113 R CA -1.077 54.753 56.100 -0.451 0.000 1.012 113 R CB 0.646 30.657 30.300 -0.481 0.000 1.267 113 R HN 0.470 nan 8.270 nan 0.000 0.473 114 A N 0.856 123.603 122.820 -0.122 0.000 2.386 114 A HA 0.219 4.539 4.320 -0.001 0.000 0.248 114 A C -0.593 177.075 177.584 0.140 0.000 1.082 114 A CA -0.388 51.661 52.037 0.021 0.000 0.789 114 A CB -0.106 18.908 19.000 0.024 0.000 1.025 114 A HN 0.683 nan 8.150 nan 0.000 0.490 115 D N 0.416 120.957 120.400 0.235 0.000 2.506 115 D HA 0.369 5.009 4.640 -0.001 0.000 0.234 115 D C 0.126 176.591 176.300 0.276 0.000 1.143 115 D CA 1.630 55.828 54.000 0.330 0.000 0.871 115 D CB 0.593 41.535 40.800 0.236 0.000 1.190 115 D HN 0.749 nan 8.370 nan 0.000 0.459 116 A N 1.076 124.108 122.820 0.353 0.000 2.398 116 A HA 0.660 4.980 4.320 -0.001 0.000 0.301 116 A C -0.372 177.371 177.584 0.266 0.000 1.041 116 A CA -0.696 51.494 52.037 0.255 0.000 0.711 116 A CB 1.494 20.618 19.000 0.207 0.000 1.240 116 A HN 0.554 nan 8.150 nan 0.000 0.420 117 A N 3.860 126.786 122.820 0.178 0.000 2.425 117 A HA 0.675 4.994 4.320 -0.001 0.000 0.249 117 A C -2.263 175.358 177.584 0.061 0.000 1.084 117 A CA -1.198 50.903 52.037 0.106 0.000 0.781 117 A CB -0.385 18.670 19.000 0.091 0.000 1.019 117 A HN 0.582 nan 8.150 nan 0.000 0.490 118 P HA 0.167 nan 4.420 nan 0.000 0.276 118 P C -0.431 176.890 177.300 0.036 0.000 1.230 118 P CA 0.091 63.212 63.100 0.035 0.000 0.776 118 P CB 0.544 32.131 31.700 -0.189 0.000 0.888 119 T N 2.653 117.257 114.554 0.083 0.000 2.723 119 T HA 0.258 4.607 4.350 -0.001 0.000 0.297 119 T C 0.266 175.012 174.700 0.077 0.000 0.925 119 T CA -0.183 61.957 62.100 0.066 0.000 1.030 119 T CB 0.026 68.938 68.868 0.073 0.000 0.905 119 T HN 0.093 nan 8.240 nan 0.000 0.502 120 V N 3.853 123.790 119.914 0.039 0.000 2.435 120 V HA 0.574 4.694 4.120 -0.001 0.000 0.290 120 V C 0.062 176.181 176.094 0.042 0.000 1.030 120 V CA -0.654 61.663 62.300 0.028 0.000 0.881 120 V CB 1.707 33.502 31.823 -0.047 0.000 0.983 120 V HN 0.919 nan 8.190 nan 0.000 0.445 121 S N 5.025 120.784 115.700 0.098 0.000 2.571 121 S HA 0.680 5.150 4.470 -0.001 0.000 0.284 121 S C -0.671 173.924 174.600 -0.009 0.000 1.128 121 S CA -0.411 57.812 58.200 0.038 0.000 0.970 121 S CB 1.995 65.331 63.200 0.227 0.000 1.039 121 S HN 0.679 nan 8.310 nan 0.000 0.485 122 I N 2.578 123.029 120.570 -0.200 0.000 2.493 122 I HA 0.673 4.843 4.170 -0.001 0.000 0.298 122 I C -1.853 174.044 176.117 -0.365 0.000 0.998 122 I CA -1.056 60.212 61.300 -0.054 0.000 1.137 122 I CB 0.941 39.013 38.000 0.120 0.000 1.310 122 I HN 0.583 nan 8.210 nan 0.000 0.445 123 F N 6.929 126.951 119.950 0.121 0.000 2.536 123 F HA 0.505 5.031 4.527 -0.001 0.000 0.322 123 F C -2.281 173.468 175.800 -0.085 0.000 1.144 123 F CA -2.035 55.951 58.000 -0.023 0.000 0.924 123 F CB 1.434 40.419 39.000 -0.024 0.000 1.181 123 F HN 0.264 nan 8.300 nan 0.000 0.438 124 P HA 0.173 nan 4.420 nan 0.000 0.272 124 P C -2.578 174.613 177.300 -0.181 0.000 1.240 124 P CA -1.203 61.630 63.100 -0.445 0.000 0.791 124 P CB -0.066 31.133 31.700 -0.834 0.000 0.978 125 P HA 0.001 nan 4.420 nan 0.000 0.265 125 P C -0.053 177.149 177.300 -0.163 0.000 1.193 125 P CA 0.224 63.163 63.100 -0.269 0.000 0.765 125 P CB -0.008 31.393 31.700 -0.498 0.000 0.823 126 S N 1.290 116.923 115.700 -0.113 0.000 2.568 126 S HA 0.022 4.491 4.470 -0.001 0.000 0.282 126 S C 1.601 176.162 174.600 -0.065 0.000 1.338 126 S CA -0.084 58.073 58.200 -0.072 0.000 1.045 126 S CB 0.497 63.664 63.200 -0.055 0.000 0.873 126 S HN 0.392 nan 8.310 nan 0.000 0.516 127 S N 1.702 117.379 115.700 -0.038 0.000 2.378 127 S HA -0.240 4.230 4.470 -0.001 0.000 0.229 127 S C 1.765 176.349 174.600 -0.027 0.000 1.052 127 S CA 2.160 60.346 58.200 -0.023 0.000 1.084 127 S CB -0.819 62.375 63.200 -0.010 0.000 0.950 127 S HN 0.876 nan 8.310 nan 0.000 0.440 128 E N 0.638 120.820 120.200 -0.030 0.000 2.065 128 E HA -0.243 4.107 4.350 -0.001 0.000 0.201 128 E C 2.234 178.811 176.600 -0.038 0.000 1.016 128 E CA 1.741 58.123 56.400 -0.030 0.000 0.818 128 E CB -0.267 29.415 29.700 -0.031 0.000 0.749 128 E HN 0.608 nan 8.360 nan 0.000 0.453 129 Q N -0.081 119.686 119.800 -0.055 0.000 2.124 129 Q HA -0.181 4.158 4.340 -0.001 0.000 0.202 129 Q C 1.868 177.829 176.000 -0.065 0.000 0.977 129 Q CA 0.851 56.613 55.803 -0.067 0.000 0.850 129 Q CB -0.005 28.676 28.738 -0.095 0.000 0.901 129 Q HN 0.189 nan 8.270 nan 0.000 0.429 130 L N 0.900 122.083 121.223 -0.067 0.000 2.089 130 L HA -0.216 4.124 4.340 -0.001 0.000 0.213 130 L C 2.698 179.557 176.870 -0.018 0.000 1.079 130 L CA 2.430 57.245 54.840 -0.041 0.000 0.758 130 L CB -1.772 40.277 42.059 -0.016 0.000 0.891 130 L HN 0.502 nan 8.230 nan 0.000 0.433 131 T N -3.900 110.644 114.554 -0.017 0.000 3.007 131 T HA -0.113 4.237 4.350 -0.001 0.000 0.270 131 T C 1.797 176.489 174.700 -0.013 0.000 1.107 131 T CA 1.110 63.204 62.100 -0.011 0.000 1.118 131 T CB -0.501 68.361 68.868 -0.010 0.000 0.889 131 T HN 0.437 nan 8.240 nan 0.000 0.506 132 S N 0.135 115.821 115.700 -0.022 0.000 2.603 132 S HA 0.414 4.884 4.470 -0.001 0.000 0.220 132 S C 1.973 176.562 174.600 -0.018 0.000 0.967 132 S CA 0.375 58.563 58.200 -0.021 0.000 0.920 132 S CB -0.672 62.511 63.200 -0.028 0.000 0.773 132 S HN 1.250 nan 8.310 nan 0.000 0.529 133 G N 0.086 108.877 108.800 -0.015 0.000 2.179 133 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.260 133 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.260 133 G C 0.320 175.211 174.900 -0.016 0.000 0.977 133 G CA -0.139 44.956 45.100 -0.007 0.000 0.641 133 G HN 1.146 nan 8.290 nan 0.000 0.533 134 G N -0.870 107.907 108.800 -0.038 0.000 2.489 134 G HA2 0.889 4.848 3.960 -0.001 0.000 0.327 134 G HA3 0.889 4.848 3.960 -0.001 0.000 0.327 134 G C -0.426 174.407 174.900 -0.112 0.000 1.189 134 G CA -0.041 45.023 45.100 -0.060 0.000 0.962 134 G HN 1.647 nan 8.290 nan 0.000 0.486 135 A N 0.426 123.152 122.820 -0.157 0.000 2.442 135 A HA 0.716 5.036 4.320 -0.001 0.000 0.284 135 A C -0.398 177.001 177.584 -0.308 0.000 1.058 135 A CA -0.477 51.378 52.037 -0.305 0.000 0.738 135 A CB 1.415 20.122 19.000 -0.489 0.000 1.242 135 A HN 0.744 nan 8.150 nan 0.000 0.421 136 S N 1.036 116.564 115.700 -0.286 0.000 2.449 136 S HA 0.588 5.058 4.470 -0.001 0.000 0.310 136 S C -0.190 174.260 174.600 -0.250 0.000 1.096 136 S CA -0.519 57.531 58.200 -0.250 0.000 1.095 136 S CB 1.468 64.561 63.200 -0.177 0.000 1.007 136 S HN 0.690 nan 8.310 nan 0.000 0.474 137 V N 3.657 123.409 119.914 -0.270 0.000 2.394 137 V HA 0.473 4.593 4.120 -0.001 0.000 0.282 137 V C -0.176 175.908 176.094 -0.016 0.000 1.031 137 V CA -0.681 61.551 62.300 -0.113 0.000 0.881 137 V CB 1.275 33.006 31.823 -0.154 0.000 0.982 137 V HN 0.639 nan 8.190 nan 0.000 0.451 138 V N 4.003 124.008 119.914 0.152 0.000 2.459 138 V HA 0.399 4.519 4.120 -0.001 0.000 0.295 138 V C -0.189 176.046 176.094 0.236 0.000 1.029 138 V CA -0.427 61.926 62.300 0.089 0.000 0.874 138 V CB 1.772 33.489 31.823 -0.175 0.000 0.985 138 V HN 1.030 nan 8.190 nan 0.000 0.438 139 c N 6.599 125.302 118.600 0.172 0.000 2.319 139 c HA 0.713 5.282 4.570 -0.001 0.000 0.323 139 c C -0.518 173.494 174.090 -0.131 0.000 1.277 139 c CA -0.786 55.568 56.329 0.041 0.000 1.517 139 c CB -0.457 42.011 42.510 -0.070 0.000 2.206 139 c HN 0.678 nan 8.230 nan 0.000 0.486 140 F N 5.900 125.962 119.950 0.187 0.000 2.404 140 F HA 0.644 5.170 4.527 -0.001 0.000 0.339 140 F C 0.026 175.865 175.800 0.066 0.000 1.105 140 F CA -0.771 57.300 58.000 0.118 0.000 1.087 140 F CB 0.999 40.088 39.000 0.148 0.000 1.143 140 F HN 0.254 nan 8.300 nan 0.000 0.491 141 L N 4.585 125.949 121.223 0.236 0.000 2.353 141 L HA 0.429 4.768 4.340 -0.001 0.000 0.270 141 L C -0.694 176.373 176.870 0.328 0.000 1.003 141 L CA -0.367 54.569 54.840 0.160 0.000 0.862 141 L CB 0.652 42.689 42.059 -0.038 0.000 1.221 141 L HN 0.449 nan 8.230 nan 0.000 0.430 142 N N 1.901 120.765 118.700 0.273 0.000 2.370 142 N HA 0.378 5.118 4.740 -0.001 0.000 0.303 142 N C -0.327 175.311 175.510 0.214 0.000 1.103 142 N CA -0.865 52.321 53.050 0.227 0.000 0.848 142 N CB 1.393 39.948 38.487 0.113 0.000 1.235 142 N HN 0.441 nan 8.380 nan 0.000 0.496 143 N N -0.255 118.505 118.700 0.100 0.000 2.696 143 N HA -0.219 4.520 4.740 -0.001 0.000 0.256 143 N C -1.220 174.363 175.510 0.123 0.000 1.031 143 N CA 0.611 53.687 53.050 0.043 0.000 0.730 143 N CB -1.612 36.900 38.487 0.042 0.000 0.894 143 N HN 0.473 nan 8.380 nan 0.000 0.544 144 F N -1.905 118.101 119.950 0.094 0.000 2.523 144 F HA 0.846 5.373 4.527 -0.001 0.000 0.329 144 F C -0.223 175.749 175.800 0.287 0.000 1.061 144 F CA -1.482 56.555 58.000 0.062 0.000 0.967 144 F CB 1.286 40.154 39.000 -0.219 0.000 1.218 144 F HN 0.032 nan 8.300 nan 0.000 0.480 145 Y N 2.081 122.629 120.300 0.413 0.000 2.480 145 Y HA 0.486 5.036 4.550 -0.001 0.000 0.329 145 Y C -2.941 173.273 175.900 0.524 0.000 1.127 145 Y CA -2.285 56.073 58.100 0.428 0.000 1.037 145 Y CB 2.365 40.953 38.460 0.215 0.000 1.320 145 Y HN 0.501 nan 8.280 nan 0.000 0.446 146 P HA 0.123 nan 4.420 nan 0.000 0.277 146 P C -0.046 177.219 177.300 -0.058 0.000 1.276 146 P CA -0.153 62.410 63.100 -0.894 0.000 0.788 146 P CB 1.102 32.484 31.700 -0.529 0.000 1.114 147 K N -0.517 119.776 120.400 -0.179 0.000 2.283 147 K HA -0.107 4.212 4.320 -0.001 0.000 0.202 147 K C 0.245 176.952 176.600 0.178 0.000 1.048 147 K CA 0.569 56.827 56.287 -0.049 0.000 0.948 147 K CB -0.350 31.794 32.500 -0.594 0.000 0.742 147 K HN 0.378 nan 8.250 nan 0.000 0.458 148 D N 1.210 121.645 120.400 0.058 0.000 2.401 148 D HA 0.095 4.734 4.640 -0.001 0.000 0.254 148 D C -0.854 175.525 176.300 0.131 0.000 1.192 148 D CA 0.437 54.464 54.000 0.046 0.000 0.885 148 D CB 0.256 41.031 40.800 -0.043 0.000 1.147 148 D HN 0.202 nan 8.370 nan 0.000 0.478 149 I N 2.986 123.630 120.570 0.122 0.000 2.787 149 I HA 0.299 4.468 4.170 -0.001 0.000 0.294 149 I C -1.753 174.390 176.117 0.042 0.000 1.365 149 I CA -0.852 60.487 61.300 0.064 0.000 1.029 149 I CB 1.863 39.776 38.000 -0.146 0.000 1.313 149 I HN 0.239 nan 8.210 nan 0.000 0.431 150 N N 5.128 123.825 118.700 -0.004 0.000 2.399 150 N HA 0.646 5.385 4.740 -0.001 0.000 0.280 150 N C -1.861 173.616 175.510 -0.054 0.000 1.008 150 N CA -0.354 52.695 53.050 -0.000 0.000 0.894 150 N CB 2.011 40.498 38.487 -0.000 0.000 1.273 150 N HN 0.280 nan 8.380 nan 0.000 0.486 151 V N 3.356 123.237 119.914 -0.055 0.000 2.448 151 V HA 0.502 4.621 4.120 -0.001 0.000 0.295 151 V C -0.339 175.688 176.094 -0.110 0.000 1.025 151 V CA -0.614 61.603 62.300 -0.139 0.000 0.859 151 V CB 1.396 33.118 31.823 -0.170 0.000 0.988 151 V HN 0.615 nan 8.190 nan 0.000 0.431 152 K N 3.301 123.596 120.400 -0.175 0.000 2.375 152 K HA 0.562 4.881 4.320 -0.001 0.000 0.249 152 K C -1.644 174.832 176.600 -0.207 0.000 0.942 152 K CA -0.469 55.761 56.287 -0.095 0.000 0.806 152 K CB 2.447 34.919 32.500 -0.048 0.000 1.227 152 K HN 0.549 nan 8.250 nan 0.000 0.430 153 W N 1.862 123.147 121.300 -0.024 0.000 2.520 153 W HA 0.420 5.080 4.660 -0.001 0.000 0.323 153 W C -0.269 176.224 176.519 -0.044 0.000 1.062 153 W CA -0.418 56.913 57.345 -0.023 0.000 1.215 153 W CB 1.415 30.874 29.460 -0.003 0.000 1.340 153 W HN 0.176 nan 8.180 nan 0.000 0.516 154 K N 3.986 124.488 120.400 0.170 0.000 2.397 154 K HA 0.588 4.907 4.320 -0.001 0.000 0.253 154 K C -0.995 175.586 176.600 -0.032 0.000 0.932 154 K CA -0.721 55.587 56.287 0.035 0.000 0.795 154 K CB 2.017 34.499 32.500 -0.029 0.000 1.159 154 K HN 0.338 nan 8.250 nan 0.000 0.424 155 I N 2.570 123.054 120.570 -0.143 0.000 2.406 155 I HA 0.128 4.297 4.170 -0.001 0.000 0.290 155 I C -0.378 175.545 176.117 -0.323 0.000 0.999 155 I CA -0.609 60.468 61.300 -0.371 0.000 1.124 155 I CB 1.691 39.379 38.000 -0.520 0.000 1.289 155 I HN 0.665 nan 8.210 nan 0.000 0.441 156 D N 5.498 125.701 120.400 -0.328 0.000 2.702 156 D HA -0.223 4.416 4.640 -0.001 0.000 0.233 156 D C 1.184 177.409 176.300 -0.127 0.000 1.164 156 D CA 1.663 55.550 54.000 -0.189 0.000 0.638 156 D CB -0.774 39.952 40.800 -0.122 0.000 1.041 156 D HN 1.167 nan 8.370 nan 0.000 0.422 157 G N -1.595 107.131 108.800 -0.124 0.000 2.225 157 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.254 157 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.254 157 G C 0.451 175.310 174.900 -0.068 0.000 0.988 157 G CA 0.419 45.470 45.100 -0.083 0.000 0.625 157 G HN 0.541 nan 8.290 nan 0.000 0.527 158 S N 1.060 116.711 115.700 -0.081 0.000 2.480 158 S HA 0.480 4.950 4.470 -0.001 0.000 0.286 158 S C 0.230 174.803 174.600 -0.044 0.000 1.180 158 S CA -0.511 57.653 58.200 -0.059 0.000 1.075 158 S CB 1.438 64.598 63.200 -0.066 0.000 0.996 158 S HN 0.414 nan 8.310 nan 0.000 0.487 159 E N 2.040 122.229 120.200 -0.017 0.000 2.452 159 E HA 0.061 4.410 4.350 -0.001 0.000 0.261 159 E C 0.072 176.684 176.600 0.020 0.000 0.987 159 E CA 0.476 56.884 56.400 0.013 0.000 0.926 159 E CB 0.516 30.226 29.700 0.017 0.000 0.934 159 E HN 0.298 nan 8.360 nan 0.000 0.452 160 R N 2.300 122.837 120.500 0.062 0.000 2.538 160 R HA 0.063 4.403 4.340 -0.001 0.000 0.292 160 R C -0.198 176.150 176.300 0.080 0.000 1.008 160 R CA -0.350 55.778 56.100 0.046 0.000 0.896 160 R CB 1.226 31.535 30.300 0.014 0.000 1.187 160 R HN 0.409 nan 8.270 nan 0.000 0.440 161 Q N 1.368 121.199 119.800 0.052 0.000 2.391 161 Q HA 0.168 4.508 4.340 -0.001 0.000 0.243 161 Q C -0.183 175.834 176.000 0.030 0.000 0.874 161 Q CA 0.397 56.238 55.803 0.062 0.000 0.950 161 Q CB 0.365 29.140 28.738 0.062 0.000 1.103 161 Q HN 0.436 nan 8.270 nan 0.000 0.544 162 N N 0.573 119.279 118.700 0.011 0.000 2.447 162 N HA 0.164 4.904 4.740 -0.001 0.000 0.263 162 N C 0.504 175.993 175.510 -0.034 0.000 1.226 162 N CA 1.629 54.677 53.050 -0.004 0.000 0.906 162 N CB 0.445 38.931 38.487 -0.001 0.000 1.060 162 N HN 0.478 nan 8.380 nan 0.000 0.468 163 G N 1.802 110.580 108.800 -0.036 0.000 2.159 163 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.256 163 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.256 163 G C -0.093 174.741 174.900 -0.110 0.000 0.977 163 G CA 0.365 45.424 45.100 -0.067 0.000 0.652 163 G HN 0.538 nan 8.290 nan 0.000 0.531 164 V N 1.653 121.518 119.914 -0.082 0.000 2.432 164 V HA 0.645 4.765 4.120 -0.001 0.000 0.275 164 V C 0.672 176.763 176.094 -0.005 0.000 1.043 164 V CA -0.255 61.996 62.300 -0.082 0.000 0.925 164 V CB 1.531 33.362 31.823 0.014 0.000 0.985 164 V HN 0.308 nan 8.190 nan 0.000 0.466 165 L N 4.968 126.185 121.223 -0.009 0.000 2.386 165 L HA 0.640 4.980 4.340 -0.001 0.000 0.271 165 L C -0.611 176.278 176.870 0.033 0.000 0.993 165 L CA -0.659 54.200 54.840 0.033 0.000 0.819 165 L CB 2.336 44.406 42.059 0.018 0.000 1.294 165 L HN 0.547 nan 8.230 nan 0.000 0.414 166 N N 0.870 119.598 118.700 0.046 0.000 2.272 166 N HA 0.559 5.298 4.740 -0.001 0.000 0.305 166 N C -1.225 174.262 175.510 -0.039 0.000 1.103 166 N CA -0.413 52.568 53.050 -0.115 0.000 0.791 166 N CB 2.349 40.655 38.487 -0.302 0.000 1.356 166 N HN 0.462 nan 8.380 nan 0.000 0.486 167 S N 0.837 116.458 115.700 -0.130 0.000 2.575 167 S HA 0.565 5.035 4.470 -0.001 0.000 0.278 167 S C -1.662 172.981 174.600 0.071 0.000 1.139 167 S CA -0.733 57.533 58.200 0.110 0.000 0.954 167 S CB 0.648 63.911 63.200 0.105 0.000 1.054 167 S HN 0.404 nan 8.310 nan 0.000 0.483 168 W N 3.379 124.751 121.300 0.120 0.000 2.551 168 W HA 0.351 5.010 4.660 -0.001 0.000 0.330 168 W C 0.627 177.225 176.519 0.132 0.000 1.063 168 W CA -0.714 56.716 57.345 0.141 0.000 1.222 168 W CB 1.926 31.454 29.460 0.114 0.000 1.349 168 W HN 0.801 nan 8.180 nan 0.000 0.536 169 T N -0.940 113.810 114.554 0.327 0.000 2.816 169 T HA 0.134 4.483 4.350 -0.001 0.000 0.282 169 T C 0.104 174.974 174.700 0.283 0.000 0.993 169 T CA -0.686 61.553 62.100 0.233 0.000 0.994 169 T CB 1.262 70.211 68.868 0.135 0.000 1.025 169 T HN 0.182 nan 8.240 nan 0.000 0.529 170 D N 0.790 121.302 120.400 0.187 0.000 2.368 170 D HA 0.070 4.709 4.640 -0.001 0.000 0.240 170 D C 0.434 176.782 176.300 0.080 0.000 1.169 170 D CA -0.092 54.013 54.000 0.175 0.000 0.906 170 D CB 0.493 41.353 40.800 0.101 0.000 1.187 170 D HN 0.658 nan 8.370 nan 0.000 0.435 171 Q N 1.046 120.831 119.800 -0.025 0.000 2.286 171 Q HA -0.078 4.262 4.340 -0.001 0.000 0.290 171 Q C -0.607 175.263 176.000 -0.215 0.000 1.049 171 Q CA 0.074 55.620 55.803 -0.428 0.000 0.923 171 Q CB 0.433 28.900 28.738 -0.452 0.000 1.183 171 Q HN 0.285 nan 8.270 nan 0.000 0.383 172 D N 1.210 121.470 120.400 -0.232 0.000 2.458 172 D HA -0.042 4.598 4.640 -0.001 0.000 0.243 172 D C 0.745 176.980 176.300 -0.107 0.000 1.146 172 D CA 0.510 54.432 54.000 -0.130 0.000 0.877 172 D CB 0.847 41.574 40.800 -0.121 0.000 1.176 172 D HN 0.574 nan 8.370 nan 0.000 0.461 173 S N 2.648 118.309 115.700 -0.064 0.000 2.522 173 S HA -0.123 4.346 4.470 -0.001 0.000 0.227 173 S C 1.604 176.178 174.600 -0.045 0.000 0.986 173 S CA 0.482 58.655 58.200 -0.045 0.000 0.929 173 S CB -0.009 63.178 63.200 -0.023 0.000 0.769 173 S HN 0.543 nan 8.310 nan 0.000 0.529 174 K N 2.952 123.322 120.400 -0.050 0.000 2.099 174 K HA 0.001 4.320 4.320 -0.001 0.000 0.203 174 K C 1.241 177.808 176.600 -0.057 0.000 1.047 174 K CA 1.660 57.920 56.287 -0.044 0.000 0.963 174 K CB -0.247 32.231 32.500 -0.036 0.000 0.759 174 K HN 0.417 nan 8.250 nan 0.000 0.451 175 D N -1.587 118.769 120.400 -0.073 0.000 2.469 175 D HA 0.169 4.808 4.640 -0.001 0.000 0.213 175 D C -0.261 175.967 176.300 -0.119 0.000 1.135 175 D CA 0.219 54.171 54.000 -0.079 0.000 0.834 175 D CB 0.515 41.280 40.800 -0.058 0.000 1.009 175 D HN 0.120 nan 8.370 nan 0.000 0.507 176 S N -0.915 114.694 115.700 -0.152 0.000 3.361 176 S HA -0.165 4.305 4.470 -0.001 0.000 0.288 176 S C 0.515 174.959 174.600 -0.260 0.000 1.269 176 S CA 0.986 59.056 58.200 -0.217 0.000 0.976 176 S CB -2.436 60.629 63.200 -0.225 0.000 1.162 176 S HN 0.862 nan 8.310 nan 0.000 0.643 177 T N -1.049 113.371 114.554 -0.223 0.000 2.881 177 T HA 0.729 5.079 4.350 -0.001 0.000 0.278 177 T C -0.198 174.224 174.700 -0.463 0.000 0.982 177 T CA -0.530 61.448 62.100 -0.203 0.000 0.989 177 T CB 0.974 69.789 68.868 -0.089 0.000 1.058 177 T HN 0.192 nan 8.240 nan 0.000 0.529 178 Y N -0.435 119.683 120.300 -0.303 0.000 2.496 178 Y HA 0.623 5.173 4.550 -0.001 0.000 0.331 178 Y C 0.678 176.216 175.900 -0.603 0.000 1.140 178 Y CA -0.712 57.125 58.100 -0.439 0.000 1.166 178 Y CB 2.444 40.531 38.460 -0.623 0.000 1.249 178 Y HN 0.745 nan 8.280 nan 0.000 0.479 179 S N 2.638 118.298 115.700 -0.067 0.000 2.569 179 S HA 0.786 5.255 4.470 -0.001 0.000 0.280 179 S C -1.088 173.624 174.600 0.188 0.000 1.111 179 S CA -0.969 57.275 58.200 0.073 0.000 0.887 179 S CB 1.622 64.862 63.200 0.067 0.000 1.095 179 S HN 0.606 nan 8.310 nan 0.000 0.476 180 M N 0.261 119.992 119.600 0.219 0.000 2.470 180 M HA 0.745 5.225 4.480 -0.001 0.000 0.285 180 M C -1.035 175.284 176.300 0.032 0.000 1.213 180 M CA -0.741 54.537 55.300 -0.036 0.000 0.901 180 M CB 2.163 34.463 32.600 -0.499 0.000 1.718 180 M HN 0.485 nan 8.290 nan 0.000 0.469 181 S N 0.916 116.604 115.700 -0.019 0.000 2.472 181 S HA 0.771 5.240 4.470 -0.001 0.000 0.303 181 S C -0.725 173.817 174.600 -0.097 0.000 1.099 181 S CA -0.654 57.550 58.200 0.008 0.000 1.077 181 S CB 1.841 65.088 63.200 0.078 0.000 1.031 181 S HN 0.811 nan 8.310 nan 0.000 0.487 182 S N 1.649 117.328 115.700 -0.034 0.000 2.519 182 S HA 0.664 5.134 4.470 -0.001 0.000 0.309 182 S C -0.992 173.752 174.600 0.241 0.000 1.100 182 S CA -0.423 57.843 58.200 0.109 0.000 1.059 182 S CB 1.014 64.319 63.200 0.175 0.000 1.008 182 S HN 0.805 nan 8.310 nan 0.000 0.478 183 T N 5.571 120.179 114.554 0.090 0.000 2.809 183 T HA 0.400 4.750 4.350 -0.001 0.000 0.284 183 T C -0.908 173.622 174.700 -0.284 0.000 0.992 183 T CA -0.479 61.578 62.100 -0.071 0.000 0.957 183 T CB 0.968 69.782 68.868 -0.091 0.000 0.942 183 T HN 0.622 nan 8.240 nan 0.000 0.439 184 L N 3.933 124.773 121.223 -0.638 0.000 2.272 184 L HA 0.553 4.892 4.340 -0.001 0.000 0.289 184 L C -0.679 175.930 176.870 -0.436 0.000 1.032 184 L CA -0.246 54.129 54.840 -0.776 0.000 0.810 184 L CB 1.030 42.229 42.059 -1.434 0.000 1.205 184 L HN 0.599 nan 8.230 nan 0.000 0.422 185 T N 6.446 120.835 114.554 -0.276 0.000 2.786 185 T HA 0.562 4.911 4.350 -0.001 0.000 0.283 185 T C -0.119 174.507 174.700 -0.124 0.000 0.992 185 T CA -0.289 61.699 62.100 -0.187 0.000 0.954 185 T CB 1.312 70.099 68.868 -0.135 0.000 0.934 185 T HN 0.437 nan 8.240 nan 0.000 0.440 186 L N 2.113 123.277 121.223 -0.099 0.000 2.279 186 L HA 0.643 4.982 4.340 -0.001 0.000 0.262 186 L C 1.051 177.916 176.870 -0.008 0.000 1.019 186 L CA -1.305 53.527 54.840 -0.013 0.000 0.823 186 L CB 1.877 43.986 42.059 0.082 0.000 1.358 186 L HN 0.632 nan 8.230 nan 0.000 0.432 187 T N -3.033 111.540 114.554 0.031 0.000 2.860 187 T HA 0.065 4.415 4.350 -0.001 0.000 0.299 187 T C 0.903 175.643 174.700 0.067 0.000 1.045 187 T CA -0.464 61.654 62.100 0.030 0.000 1.071 187 T CB 1.115 70.005 68.868 0.036 0.000 0.985 187 T HN 0.684 nan 8.240 nan 0.000 0.537 188 K N 0.487 120.919 120.400 0.052 0.000 2.113 188 K HA -0.210 4.110 4.320 -0.001 0.000 0.208 188 K C 1.360 178.049 176.600 0.149 0.000 1.047 188 K CA 1.963 58.312 56.287 0.104 0.000 0.928 188 K CB -0.324 32.213 32.500 0.062 0.000 0.716 188 K HN 0.642 nan 8.250 nan 0.000 0.446 189 D N 0.500 120.955 120.400 0.093 0.000 2.097 189 D HA -0.170 4.469 4.640 -0.001 0.000 0.197 189 D C 1.829 178.178 176.300 0.082 0.000 0.984 189 D CA 1.276 55.319 54.000 0.070 0.000 0.826 189 D CB -0.127 40.697 40.800 0.040 0.000 0.973 189 D HN 0.370 nan 8.370 nan 0.000 0.460 190 E N -0.483 119.783 120.200 0.111 0.000 2.085 190 E HA -0.240 4.110 4.350 -0.001 0.000 0.194 190 E C 2.101 178.857 176.600 0.260 0.000 0.994 190 E CA 0.940 57.431 56.400 0.152 0.000 0.801 190 E CB -0.410 29.388 29.700 0.164 0.000 0.743 190 E HN 0.357 nan 8.360 nan 0.000 0.453 191 Y N 1.308 121.698 120.300 0.150 0.000 2.145 191 Y HA -0.121 4.429 4.550 -0.001 0.000 0.286 191 Y C 1.809 177.855 175.900 0.243 0.000 1.145 191 Y CA 2.211 60.442 58.100 0.218 0.000 1.148 191 Y CB -0.274 38.221 38.460 0.058 0.000 0.981 191 Y HN 0.101 nan 8.280 nan 0.000 0.507 192 E N -0.189 120.055 120.200 0.074 0.000 2.401 192 E HA -0.150 4.199 4.350 -0.001 0.000 0.199 192 E C 1.668 178.209 176.600 -0.098 0.000 1.023 192 E CA 0.414 56.783 56.400 -0.051 0.000 0.859 192 E CB -0.074 29.651 29.700 0.041 0.000 0.780 192 E HN 0.445 nan 8.360 nan 0.000 0.523 193 R N 0.277 120.690 120.500 -0.145 0.000 2.325 193 R HA 0.077 4.416 4.340 -0.001 0.000 0.214 193 R C 0.012 175.949 176.300 -0.604 0.000 0.961 193 R CA 0.263 56.157 56.100 -0.342 0.000 1.086 193 R CB 0.165 30.232 30.300 -0.389 0.000 1.037 193 R HN 0.154 nan 8.270 nan 0.000 0.493 194 H N -2.243 116.777 119.070 -0.084 0.000 2.985 194 H HA 0.123 4.679 4.556 -0.001 0.000 0.360 194 H C -0.065 175.141 175.328 -0.203 0.000 1.221 194 H CA -0.751 55.194 56.048 -0.171 0.000 1.121 194 H CB 1.770 31.366 29.762 -0.276 0.000 1.854 194 H HN -0.144 nan 8.280 nan 0.000 0.551 195 N N -0.162 118.467 118.700 -0.118 0.000 2.516 195 N HA -0.058 4.681 4.740 -0.001 0.000 0.197 195 N C -0.231 175.178 175.510 -0.168 0.000 1.064 195 N CA 0.314 53.306 53.050 -0.096 0.000 0.866 195 N CB 0.849 39.300 38.487 -0.059 0.000 1.255 195 N HN 0.329 nan 8.380 nan 0.000 0.447 196 S N -0.251 115.239 115.700 -0.352 0.000 2.449 196 S HA 0.478 4.947 4.470 -0.001 0.000 0.310 196 S C -1.736 172.495 174.600 -0.615 0.000 1.096 196 S CA -0.517 57.477 58.200 -0.343 0.000 1.095 196 S CB 0.060 63.136 63.200 -0.208 0.000 1.007 196 S HN 0.196 nan 8.310 nan 0.000 0.474 197 Y N 2.485 122.536 120.300 -0.414 0.000 2.350 197 Y HA 0.490 5.040 4.550 -0.001 0.000 0.338 197 Y C 0.492 176.230 175.900 -0.271 0.000 0.961 197 Y CA -0.596 57.285 58.100 -0.366 0.000 1.100 197 Y CB 2.438 40.529 38.460 -0.614 0.000 1.179 197 Y HN 0.524 nan 8.280 nan 0.000 0.454 198 T N 2.175 116.765 114.554 0.060 0.000 2.893 198 T HA 0.329 4.679 4.350 -0.001 0.000 0.293 198 T C -1.432 173.155 174.700 -0.188 0.000 1.027 198 T CA -0.617 61.454 62.100 -0.049 0.000 0.988 198 T CB 1.422 70.239 68.868 -0.084 0.000 1.043 198 T HN 0.712 nan 8.240 nan 0.000 0.461 199 c N 3.597 121.951 118.600 -0.410 0.000 2.293 199 c HA 0.675 5.244 4.570 -0.001 0.000 0.323 199 c C -0.126 173.698 174.090 -0.444 0.000 1.240 199 c CA -0.444 55.403 56.329 -0.804 0.000 1.497 199 c CB -0.940 41.028 42.510 -0.904 0.000 2.171 199 c HN 1.026 nan 8.230 nan 0.000 0.465 200 E N 4.490 124.451 120.200 -0.398 0.000 2.199 200 E HA 0.709 5.058 4.350 -0.001 0.000 0.265 200 E C -0.861 175.610 176.600 -0.214 0.000 0.882 200 E CA -0.327 55.930 56.400 -0.239 0.000 0.759 200 E CB 1.657 31.257 29.700 -0.167 0.000 1.148 200 E HN 0.888 nan 8.360 nan 0.000 0.412 201 A N 3.417 126.132 122.820 -0.175 0.000 2.365 201 A HA 0.638 4.957 4.320 -0.001 0.000 0.318 201 A C -0.678 176.848 177.584 -0.097 0.000 1.091 201 A CA -0.618 51.324 52.037 -0.159 0.000 0.763 201 A CB 2.020 20.896 19.000 -0.208 0.000 1.248 201 A HN 0.562 nan 8.150 nan 0.000 0.442 202 T N 2.452 116.965 114.554 -0.069 0.000 2.792 202 T HA 0.588 4.937 4.350 -0.001 0.000 0.280 202 T C -0.855 173.862 174.700 0.028 0.000 0.990 202 T CA -0.125 61.960 62.100 -0.025 0.000 0.960 202 T CB 0.425 69.276 68.868 -0.029 0.000 0.939 202 T HN 0.690 nan 8.240 nan 0.000 0.439 203 H N 1.880 120.901 119.070 -0.080 0.000 3.012 203 H HA 0.249 4.805 4.556 -0.001 0.000 0.367 203 H C 0.548 175.860 175.328 -0.026 0.000 1.211 203 H CA -0.739 55.268 56.048 -0.068 0.000 1.139 203 H CB 1.898 31.598 29.762 -0.103 0.000 1.838 203 H HN 0.641 nan 8.280 nan 0.000 0.550 204 K N 0.214 120.366 120.400 -0.414 0.000 2.442 204 K HA -0.078 4.241 4.320 -0.001 0.000 0.198 204 K C 1.129 177.692 176.600 -0.062 0.000 1.044 204 K CA 1.795 57.956 56.287 -0.210 0.000 0.948 204 K CB -0.110 32.260 32.500 -0.217 0.000 0.762 204 K HN 0.462 nan 8.250 nan 0.000 0.472 205 T N -2.177 112.421 114.554 0.074 0.000 3.035 205 T HA -0.029 4.320 4.350 -0.001 0.000 0.268 205 T C 0.874 175.635 174.700 0.100 0.000 1.109 205 T CA 0.298 62.495 62.100 0.161 0.000 1.119 205 T CB 0.106 69.159 68.868 0.308 0.000 0.900 205 T HN 0.167 nan 8.240 nan 0.000 0.503 206 S N 0.705 116.451 115.700 0.077 0.000 2.536 206 S HA 0.456 4.926 4.470 -0.001 0.000 0.287 206 S C 1.190 175.802 174.600 0.021 0.000 1.101 206 S CA -0.182 58.044 58.200 0.044 0.000 0.950 206 S CB 1.788 65.011 63.200 0.039 0.000 1.056 206 S HN 0.394 nan 8.310 nan 0.000 0.481 207 T N 0.644 115.206 114.554 0.013 0.000 3.007 207 T HA 0.105 4.455 4.350 -0.001 0.000 0.270 207 T C 0.812 175.511 174.700 -0.002 0.000 1.107 207 T CA 0.952 63.054 62.100 0.004 0.000 1.118 207 T CB -0.455 68.415 68.868 0.003 0.000 0.889 207 T HN 0.738 nan 8.240 nan 0.000 0.506 208 S N 0.405 116.104 115.700 -0.001 0.000 2.671 208 S HA 0.742 5.212 4.470 -0.001 0.000 0.299 208 S C -3.308 171.284 174.600 -0.013 0.000 1.116 208 S CA -1.771 56.423 58.200 -0.009 0.000 0.912 208 S CB 1.562 64.756 63.200 -0.010 0.000 1.130 208 S HN 0.022 nan 8.310 nan 0.000 0.501 209 P HA 0.344 nan 4.420 nan 0.000 0.269 209 P C -1.018 176.257 177.300 -0.041 0.000 1.209 209 P CA -0.274 62.804 63.100 -0.036 0.000 0.776 209 P CB 0.080 31.752 31.700 -0.047 0.000 0.876 210 I N 2.071 122.608 120.570 -0.055 0.000 2.337 210 I HA 0.157 4.327 4.170 -0.001 0.000 0.291 210 I C -0.116 175.949 176.117 -0.087 0.000 1.046 210 I CA -0.020 61.242 61.300 -0.062 0.000 1.324 210 I CB 0.637 38.597 38.000 -0.067 0.000 1.409 210 I HN -0.022 nan 8.210 nan 0.000 0.494 211 V N 6.388 126.258 119.914 -0.074 0.000 2.495 211 V HA 0.589 4.708 4.120 -0.001 0.000 0.298 211 V C -0.079 175.970 176.094 -0.075 0.000 1.031 211 V CA -0.760 61.488 62.300 -0.086 0.000 0.871 211 V CB 1.760 33.542 31.823 -0.068 0.000 0.988 211 V HN 0.488 nan 8.190 nan 0.000 0.432 212 K N 2.106 122.450 120.400 -0.094 0.000 2.443 212 K HA 0.811 5.131 4.320 -0.001 0.000 0.252 212 K C -0.873 175.702 176.600 -0.041 0.000 0.933 212 K CA -0.198 56.053 56.287 -0.060 0.000 0.792 212 K CB 2.079 34.534 32.500 -0.075 0.000 1.185 212 K HN 0.728 nan 8.250 nan 0.000 0.425 213 S N 2.415 118.127 115.700 0.020 0.000 2.556 213 S HA 0.867 5.336 4.470 -0.001 0.000 0.271 213 S C -1.805 172.891 174.600 0.161 0.000 1.135 213 S CA -0.739 57.478 58.200 0.027 0.000 0.858 213 S CB 0.431 63.620 63.200 -0.017 0.000 1.114 213 S HN 0.429 nan 8.310 nan 0.000 0.468 214 F N 1.421 121.430 119.950 0.098 0.000 2.662 214 F HA 0.647 5.174 4.527 -0.000 0.000 0.312 214 F C 0.037 175.923 175.800 0.143 0.000 1.113 214 F CA -0.871 57.190 58.000 0.102 0.000 0.951 214 F CB 0.852 39.912 39.000 0.099 0.000 1.344 214 F HN 0.525 nan 8.300 nan 0.000 0.462 215 N N 0.015 118.920 118.700 0.341 0.000 2.564 215 N HA 0.130 4.870 4.740 -0.001 0.000 0.202 215 N C -0.728 174.978 175.510 0.328 0.000 1.052 215 N CA 0.154 53.324 53.050 0.200 0.000 0.872 215 N CB 0.197 38.752 38.487 0.114 0.000 1.303 215 N HN 0.685 nan 8.380 nan 0.000 0.440 216 R N 0.705 121.467 120.500 0.438 0.000 2.864 216 R HA -0.158 4.182 4.340 -0.001 0.000 0.280 216 R C -1.643 174.761 176.300 0.173 0.000 1.011 216 R CA 0.694 57.002 56.100 0.347 0.000 0.649 216 R CB -2.933 27.611 30.300 0.408 0.000 1.431 216 R HN 0.636 nan 8.270 nan 0.000 0.396 217 N N 0.000 118.779 118.700 0.132 0.000 1.763 217 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 217 N CA 0.000 53.099 53.050 0.081 0.000 0.885 217 N CB 0.000 38.525 38.487 0.063 0.000 1.341 217 N HN 0.000 nan 8.380 nan 0.000 0.667