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 3lex_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQTPLS LSVTIGQPAS IScKSSQSLL DSDGKTYLNW LLQRPGQSPK DATA SEQUENCE RLIYLVSKLA SGVPDRFTGS GSGTDFTLKI SRVEAEDLGV YYcWQGTHFP DATA SEQUENCE WTFGGYTKLE IKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRNEC 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 0.000 176.302 176.300 0.003 0.000 2.045 1 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 1 D CB 0.000 40.797 40.800 -0.006 0.000 0.688 2 V N 1.199 121.120 119.914 0.012 0.000 2.529 2 V HA 0.185 4.310 4.120 0.008 0.000 0.292 2 V C 0.335 176.457 176.094 0.047 0.000 1.028 2 V CA -0.212 62.099 62.300 0.018 0.000 1.074 2 V CB 1.037 32.891 31.823 0.053 0.000 0.958 2 V HN 0.342 nan 8.190 nan 0.000 0.481 3 V N 7.132 127.072 119.914 0.043 0.000 2.432 3 V HA 0.389 4.514 4.120 0.008 0.000 0.275 3 V C 0.233 176.369 176.094 0.070 0.000 1.043 3 V CA -0.481 61.854 62.300 0.057 0.000 0.925 3 V CB 1.383 33.234 31.823 0.046 0.000 0.985 3 V HN 0.716 nan 8.190 nan 0.000 0.466 4 M N 4.078 123.728 119.600 0.084 0.000 2.227 4 M HA 0.448 4.933 4.480 0.008 0.000 0.335 4 M C -0.277 176.079 176.300 0.093 0.000 1.053 4 M CA -0.180 55.171 55.300 0.085 0.000 0.973 4 M CB 1.347 33.995 32.600 0.080 0.000 1.623 4 M HN 0.529 nan 8.290 nan 0.000 0.434 5 T N 3.492 118.098 114.554 0.087 0.000 2.792 5 T HA 0.533 4.888 4.350 0.008 0.000 0.280 5 T C -0.138 174.621 174.700 0.099 0.000 0.990 5 T CA -0.671 61.479 62.100 0.083 0.000 0.960 5 T CB 1.783 70.691 68.868 0.067 0.000 0.939 5 T HN 0.505 nan 8.240 nan 0.000 0.439 6 Q N 1.342 121.202 119.800 0.100 0.000 2.266 6 Q HA 0.704 5.049 4.340 0.008 0.000 0.261 6 Q C -0.687 175.370 176.000 0.095 0.000 0.985 6 Q CA -0.857 55.026 55.803 0.134 0.000 0.873 6 Q CB 1.975 30.816 28.738 0.171 0.000 1.306 6 Q HN 0.527 nan 8.270 nan 0.000 0.447 7 T N 2.487 117.108 114.554 0.111 0.000 2.971 7 T HA 0.466 4.821 4.350 0.008 0.000 0.304 7 T C -2.618 172.125 174.700 0.072 0.000 1.038 7 T CA -1.279 60.862 62.100 0.070 0.000 1.007 7 T CB 1.780 70.682 68.868 0.056 0.000 1.055 7 T HN 0.353 nan 8.240 nan 0.000 0.451 8 P HA 0.401 nan 4.420 nan 0.000 0.281 8 P C 0.549 177.860 177.300 0.017 0.000 1.281 8 P CA -0.731 62.383 63.100 0.024 0.000 0.811 8 P CB 0.733 32.442 31.700 0.015 0.000 1.154 9 L N -1.109 120.103 121.223 -0.017 0.000 2.313 9 L HA 0.111 4.456 4.340 0.008 0.000 0.214 9 L C 0.696 177.552 176.870 -0.024 0.000 1.119 9 L CA 1.642 56.440 54.840 -0.069 0.000 0.809 9 L CB -1.156 40.828 42.059 -0.126 0.000 0.933 9 L HN 0.303 nan 8.230 nan 0.000 0.449 10 S N -0.403 115.302 115.700 0.009 0.000 2.536 10 S HA 0.664 5.139 4.470 0.008 0.000 0.287 10 S C -1.031 173.595 174.600 0.045 0.000 1.101 10 S CA -0.424 57.802 58.200 0.043 0.000 0.950 10 S CB 2.918 66.135 63.200 0.029 0.000 1.056 10 S HN -0.020 nan 8.310 nan 0.000 0.481 11 L N 2.386 123.648 121.223 0.065 0.000 2.470 11 L HA 0.674 5.019 4.340 0.008 0.000 0.268 11 L C -0.778 176.135 176.870 0.071 0.000 0.964 11 L CA 0.040 54.907 54.840 0.046 0.000 0.839 11 L CB 2.029 44.097 42.059 0.015 0.000 1.276 11 L HN 0.625 nan 8.230 nan 0.000 0.403 12 S N 3.945 119.685 115.700 0.067 0.000 2.596 12 S HA 0.884 5.359 4.470 0.008 0.000 0.318 12 S C -1.275 173.362 174.600 0.061 0.000 1.097 12 S CA -0.381 57.877 58.200 0.097 0.000 1.080 12 S CB 0.851 64.132 63.200 0.134 0.000 0.991 12 S HN 0.411 nan 8.310 nan 0.000 0.471 13 V N 4.263 124.205 119.914 0.046 0.000 2.789 13 V HA 0.488 4.613 4.120 0.008 0.000 0.311 13 V C 0.110 176.204 176.094 -0.000 0.000 1.073 13 V CA -0.801 61.505 62.300 0.011 0.000 0.921 13 V CB 2.422 34.234 31.823 -0.019 0.000 1.009 13 V HN 0.868 nan 8.190 nan 0.000 0.426 14 T N 5.259 119.807 114.554 -0.010 0.000 2.907 14 T HA 0.372 4.727 4.350 0.008 0.000 0.298 14 T C 0.319 174.998 174.700 -0.034 0.000 1.017 14 T CA -0.253 61.833 62.100 -0.023 0.000 1.118 14 T CB 0.361 69.219 68.868 -0.017 0.000 0.948 14 T HN 0.318 nan 8.240 nan 0.000 0.531 15 I N 2.640 123.186 120.570 -0.040 0.000 2.845 15 I HA 0.075 4.250 4.170 0.008 0.000 0.296 15 I C 1.718 177.811 176.117 -0.041 0.000 1.216 15 I CA 1.178 62.453 61.300 -0.041 0.000 1.438 15 I CB -0.460 37.516 38.000 -0.041 0.000 1.342 15 I HN 1.072 nan 8.210 nan 0.000 0.577 16 G N 5.001 113.772 108.800 -0.048 0.000 2.199 16 G HA2 -0.190 3.775 3.960 0.008 0.000 0.254 16 G HA3 -0.190 3.775 3.960 0.008 0.000 0.254 16 G C 0.346 175.214 174.900 -0.053 0.000 0.982 16 G CA -0.319 44.752 45.100 -0.048 0.000 0.632 16 G HN 0.538 nan 8.290 nan 0.000 0.529 17 Q N 0.552 120.320 119.800 -0.054 0.000 2.215 17 Q HA 0.549 4.894 4.340 0.008 0.000 0.256 17 Q C -2.541 173.414 176.000 -0.076 0.000 0.972 17 Q CA -1.918 53.852 55.803 -0.055 0.000 0.889 17 Q CB 1.509 30.223 28.738 -0.041 0.000 1.281 17 Q HN 0.214 nan 8.270 nan 0.000 0.456 18 P HA 0.293 nan 4.420 nan 0.000 0.275 18 P C -1.438 175.802 177.300 -0.100 0.000 1.228 18 P CA -0.125 62.916 63.100 -0.099 0.000 0.786 18 P CB 0.827 32.477 31.700 -0.083 0.000 0.927 19 A N 1.830 124.569 122.820 -0.135 0.000 2.435 19 A HA 0.791 5.116 4.320 0.008 0.000 0.304 19 A C -0.746 176.737 177.584 -0.168 0.000 1.064 19 A CA -0.392 51.563 52.037 -0.138 0.000 0.727 19 A CB 1.310 20.217 19.000 -0.154 0.000 1.284 19 A HN 0.532 nan 8.150 nan 0.000 0.415 20 S N 0.394 116.007 115.700 -0.146 0.000 2.556 20 S HA 0.831 5.306 4.470 0.008 0.000 0.271 20 S C -1.038 173.486 174.600 -0.128 0.000 1.135 20 S CA -0.573 57.534 58.200 -0.155 0.000 0.858 20 S CB 1.061 64.197 63.200 -0.107 0.000 1.114 20 S HN 0.705 nan 8.310 nan 0.000 0.468 21 I N 1.420 121.903 120.570 -0.146 0.000 2.582 21 I HA 0.472 4.647 4.170 0.008 0.000 0.292 21 I C -0.291 175.892 176.117 0.110 0.000 1.066 21 I CA -0.654 60.629 61.300 -0.028 0.000 1.053 21 I CB 2.471 40.444 38.000 -0.046 0.000 1.241 21 I HN 0.608 nan 8.210 nan 0.000 0.421 22 S N 3.525 119.334 115.700 0.182 0.000 2.525 22 S HA 0.493 4.967 4.470 0.008 0.000 0.290 22 S C -0.906 173.896 174.600 0.336 0.000 1.152 22 S CA -0.478 57.864 58.200 0.237 0.000 1.072 22 S CB 1.563 64.844 63.200 0.135 0.000 1.027 22 S HN 0.702 nan 8.310 nan 0.000 0.500 23 c N 3.754 122.578 118.600 0.372 0.000 2.547 23 c HA 0.799 5.373 4.570 0.008 0.000 0.313 23 c C -0.872 173.372 174.090 0.256 0.000 1.191 23 c CA -0.686 55.812 56.329 0.282 0.000 1.474 23 c CB 0.695 43.306 42.510 0.169 0.000 2.081 23 c HN 1.003 nan 8.230 nan 0.000 0.476 24 K N 3.256 123.764 120.400 0.180 0.000 2.427 24 K HA 0.710 5.034 4.320 0.008 0.000 0.252 24 K C -0.453 176.234 176.600 0.144 0.000 0.931 24 K CA -0.109 56.273 56.287 0.158 0.000 0.793 24 K CB 1.804 34.361 32.500 0.096 0.000 1.211 24 K HN 0.885 nan 8.250 nan 0.000 0.426 25 S N 1.081 116.881 115.700 0.168 0.000 2.638 25 S HA 0.213 4.687 4.470 0.008 0.000 0.298 25 S C 0.806 175.462 174.600 0.093 0.000 1.111 25 S CA -0.377 57.904 58.200 0.136 0.000 1.027 25 S CB 1.590 64.903 63.200 0.188 0.000 1.064 25 S HN 0.681 nan 8.310 nan 0.000 0.525 26 S N -0.076 115.664 115.700 0.066 0.000 2.481 26 S HA 0.028 4.503 4.470 0.008 0.000 0.231 26 S C 0.570 175.186 174.600 0.026 0.000 0.996 26 S CA 0.259 58.482 58.200 0.038 0.000 0.942 26 S CB -0.765 62.448 63.200 0.022 0.000 0.768 26 S HN 0.963 nan 8.310 nan 0.000 0.520 27 Q N 0.053 119.875 119.800 0.037 0.000 2.534 27 Q HA 0.567 4.912 4.340 0.008 0.000 0.290 27 Q C -0.936 175.133 176.000 0.115 0.000 0.991 27 Q CA -0.897 54.927 55.803 0.034 0.000 0.783 27 Q CB 1.088 29.799 28.738 -0.047 0.000 1.470 27 Q HN 0.018 nan 8.270 nan 0.000 0.406 28 S N 0.514 116.291 115.700 0.130 0.000 2.552 28 S HA 0.078 4.553 4.470 0.008 0.000 0.289 28 S C 0.546 175.335 174.600 0.314 0.000 1.304 28 S CA -0.226 58.084 58.200 0.183 0.000 1.063 28 S CB -0.041 63.238 63.200 0.132 0.000 0.848 28 S HN 0.576 nan 8.310 nan 0.000 0.499 29 L N 3.960 125.357 121.223 0.290 0.000 2.628 29 L HA 0.293 4.637 4.340 0.008 0.000 0.229 29 L C 0.340 177.278 176.870 0.114 0.000 1.137 29 L CA -0.308 54.663 54.840 0.219 0.000 0.909 29 L CB -0.134 42.022 42.059 0.162 0.000 1.137 29 L HN 0.537 nan 8.230 nan 0.000 0.470 30 L N 1.154 122.457 121.223 0.133 0.000 2.385 30 L HA 0.175 4.520 4.340 0.008 0.000 0.281 30 L C 0.046 176.953 176.870 0.062 0.000 1.106 30 L CA 0.163 55.050 54.840 0.079 0.000 0.856 30 L CB 0.268 42.371 42.059 0.074 0.000 1.186 30 L HN -0.001 nan 8.230 nan 0.000 0.453 31 D N 1.796 122.228 120.400 0.053 0.000 2.344 31 D HA 0.141 4.785 4.640 0.008 0.000 0.244 31 D C 1.241 177.581 176.300 0.066 0.000 1.134 31 D CA 0.627 54.669 54.000 0.070 0.000 0.930 31 D CB 1.365 42.268 40.800 0.172 0.000 1.175 31 D HN 0.705 nan 8.370 nan 0.000 0.437 32 S N 1.482 117.220 115.700 0.064 0.000 2.419 32 S HA -0.257 4.217 4.470 0.008 0.000 0.235 32 S C 1.256 175.887 174.600 0.051 0.000 1.019 32 S CA 1.206 59.438 58.200 0.054 0.000 0.982 32 S CB -0.346 62.883 63.200 0.049 0.000 0.789 32 S HN 0.704 nan 8.310 nan 0.000 0.490 33 D N 0.694 121.135 120.400 0.069 0.000 2.352 33 D HA 0.233 4.878 4.640 0.008 0.000 0.232 33 D C 1.398 177.723 176.300 0.043 0.000 1.055 33 D CA 0.619 54.658 54.000 0.065 0.000 0.891 33 D CB -0.726 40.133 40.800 0.099 0.000 0.897 33 D HN 0.589 nan 8.370 nan 0.000 0.529 34 G N -0.274 108.545 108.800 0.031 0.000 2.199 34 G HA2 -0.272 3.693 3.960 0.008 0.000 0.254 34 G HA3 -0.272 3.693 3.960 0.008 0.000 0.254 34 G C 0.245 175.126 174.900 -0.033 0.000 0.982 34 G CA 0.270 45.372 45.100 0.004 0.000 0.632 34 G HN 0.489 nan 8.290 nan 0.000 0.529 35 K N 0.216 120.578 120.400 -0.063 0.000 2.185 35 K HA 0.653 4.978 4.320 0.008 0.000 0.240 35 K C -0.820 175.617 176.600 -0.270 0.000 0.983 35 K CA -0.460 55.694 56.287 -0.222 0.000 0.873 35 K CB 1.636 33.895 32.500 -0.401 0.000 1.118 35 K HN 0.051 nan 8.250 nan 0.000 0.441 36 T N 2.083 116.422 114.554 -0.358 0.000 2.864 36 T HA 0.243 4.598 4.350 0.008 0.000 0.310 36 T C -0.836 173.621 174.700 -0.405 0.000 1.040 36 T CA -0.522 61.438 62.100 -0.234 0.000 0.977 36 T CB -0.110 68.737 68.868 -0.034 0.000 0.976 36 T HN 0.310 nan 8.240 nan 0.000 0.459 37 Y N 3.531 123.695 120.300 -0.228 0.000 2.735 37 Y HA 0.312 4.866 4.550 0.006 0.000 0.354 37 Y C 0.402 176.003 175.900 -0.498 0.000 1.288 37 Y CA -0.800 57.104 58.100 -0.326 0.000 1.836 37 Y CB 0.080 38.349 38.460 -0.319 0.000 1.920 37 Y HN 0.352 nan 8.280 nan 0.000 0.438 38 L N 3.507 124.439 121.223 -0.485 0.000 2.296 38 L HA 0.510 4.854 4.340 0.008 0.000 0.286 38 L C -1.078 175.385 176.870 -0.678 0.000 1.023 38 L CA -0.124 54.284 54.840 -0.719 0.000 0.812 38 L CB 0.953 42.359 42.059 -1.089 0.000 1.223 38 L HN 0.488 nan 8.230 nan 0.000 0.421 39 N N 4.163 122.303 118.700 -0.934 0.000 2.328 39 N HA 0.451 5.196 4.740 0.008 0.000 0.299 39 N C -1.668 173.456 175.510 -0.644 0.000 1.179 39 N CA -0.298 52.254 53.050 -0.830 0.000 0.793 39 N CB 1.861 39.400 38.487 -1.581 0.000 1.366 39 N HN 0.522 nan 8.380 nan 0.000 0.493 40 W N 0.930 122.212 121.300 -0.030 0.000 2.785 40 W HA 0.583 5.245 4.660 0.004 0.000 0.333 40 W C -0.617 176.089 176.519 0.313 0.000 1.062 40 W CA -0.657 56.806 57.345 0.196 0.000 1.233 40 W CB 1.372 30.933 29.460 0.167 0.000 1.413 40 W HN 0.216 nan 8.180 nan 0.000 0.489 41 L N 4.532 126.153 121.223 0.665 0.000 2.408 41 L HA 0.722 5.067 4.340 0.008 0.000 0.268 41 L C -1.701 175.383 176.870 0.357 0.000 0.986 41 L CA -0.977 54.154 54.840 0.485 0.000 0.820 41 L CB 1.636 43.992 42.059 0.495 0.000 1.303 41 L HN 0.358 nan 8.230 nan 0.000 0.411 42 L N 3.895 125.182 121.223 0.106 0.000 2.356 42 L HA 0.591 4.936 4.340 0.008 0.000 0.277 42 L C -1.022 175.795 176.870 -0.087 0.000 0.996 42 L CA 0.045 54.778 54.840 -0.179 0.000 0.822 42 L CB 1.685 43.518 42.059 -0.376 0.000 1.256 42 L HN 0.793 nan 8.230 nan 0.000 0.413 43 Q N 4.838 124.586 119.800 -0.086 0.000 2.413 43 Q HA 0.465 4.810 4.340 0.008 0.000 0.258 43 Q C -0.866 175.086 176.000 -0.081 0.000 1.037 43 Q CA -0.588 55.196 55.803 -0.031 0.000 0.764 43 Q CB 0.894 29.683 28.738 0.085 0.000 1.217 43 Q HN 0.713 nan 8.270 nan 0.000 0.490 44 R N 3.163 123.621 120.500 -0.070 0.000 2.531 44 R HA 0.343 4.687 4.340 0.008 0.000 0.273 44 R C -2.302 173.979 176.300 -0.032 0.000 1.070 44 R CA -1.736 54.335 56.100 -0.047 0.000 1.112 44 R CB 0.218 30.499 30.300 -0.031 0.000 1.049 44 R HN 0.443 nan 8.270 nan 0.000 0.508 45 P HA -0.006 nan 4.420 nan 0.000 0.263 45 P C 0.304 177.595 177.300 -0.016 0.000 1.195 45 P CA 0.863 63.954 63.100 -0.014 0.000 0.762 45 P CB 0.569 32.266 31.700 -0.005 0.000 0.799 46 G N 1.869 110.659 108.800 -0.017 0.000 2.148 46 G HA2 -0.232 3.733 3.960 0.008 0.000 0.254 46 G HA3 -0.232 3.733 3.960 0.008 0.000 0.254 46 G C -0.102 174.785 174.900 -0.021 0.000 0.981 46 G CA -0.224 44.865 45.100 -0.017 0.000 0.670 46 G HN 0.584 nan 8.290 nan 0.000 0.528 47 Q N -0.424 119.361 119.800 -0.025 0.000 2.495 47 Q HA 0.631 4.976 4.340 0.008 0.000 0.287 47 Q C -0.295 175.685 176.000 -0.034 0.000 1.078 47 Q CA -0.657 55.130 55.803 -0.026 0.000 0.793 47 Q CB 1.786 30.510 28.738 -0.024 0.000 1.459 47 Q HN 0.230 nan 8.270 nan 0.000 0.422 48 S N 1.998 117.677 115.700 -0.034 0.000 2.579 48 S HA 0.256 4.731 4.470 0.008 0.000 0.275 48 S C -2.265 172.309 174.600 -0.044 0.000 1.345 48 S CA -0.869 57.305 58.200 -0.043 0.000 1.031 48 S CB -0.126 63.051 63.200 -0.039 0.000 0.892 48 S HN 0.332 nan 8.310 nan 0.000 0.529 49 P HA 0.207 nan 4.420 nan 0.000 0.268 49 P C -0.658 176.628 177.300 -0.023 0.000 1.208 49 P CA -0.078 62.995 63.100 -0.046 0.000 0.777 49 P CB 0.380 32.018 31.700 -0.104 0.000 0.875 50 K N 1.609 122.009 120.400 0.001 0.000 2.468 50 K HA 0.369 4.693 4.320 0.008 0.000 0.252 50 K C -0.325 176.310 176.600 0.059 0.000 0.932 50 K CA -0.956 55.339 56.287 0.013 0.000 0.794 50 K CB 2.701 35.191 32.500 -0.015 0.000 1.241 50 K HN 0.338 nan 8.250 nan 0.000 0.428 51 R N 3.224 123.772 120.500 0.081 0.000 2.442 51 R HA 0.125 4.470 4.340 0.008 0.000 0.291 51 R C 0.249 176.603 176.300 0.091 0.000 1.069 51 R CA 0.158 56.344 56.100 0.143 0.000 1.022 51 R CB 0.383 30.768 30.300 0.142 0.000 0.976 51 R HN 0.679 nan 8.270 nan 0.000 0.443 52 L N 4.027 125.326 121.223 0.127 0.000 2.435 52 L HA 0.307 4.651 4.340 0.008 0.000 0.195 52 L C 0.282 177.219 176.870 0.112 0.000 1.072 52 L CA 0.135 54.984 54.840 0.016 0.000 0.833 52 L CB 0.281 42.315 42.059 -0.043 0.000 1.081 52 L HN 0.547 nan 8.230 nan 0.000 0.485 53 I N -0.684 120.023 120.570 0.227 0.000 2.686 53 I HA 0.298 4.472 4.170 0.008 0.000 0.295 53 I C -1.073 175.178 176.117 0.223 0.000 1.114 53 I CA -0.652 60.774 61.300 0.210 0.000 1.038 53 I CB 1.847 40.011 38.000 0.274 0.000 1.238 53 I HN 0.050 nan 8.210 nan 0.000 0.420 54 Y N 2.531 122.822 120.300 -0.015 0.000 2.609 54 Y HA 0.717 5.271 4.550 0.006 0.000 0.342 54 Y C 0.273 176.094 175.900 -0.132 0.000 1.058 54 Y CA -1.485 56.540 58.100 -0.124 0.000 1.055 54 Y CB 1.319 39.712 38.460 -0.112 0.000 1.292 54 Y HN 0.383 nan 8.280 nan 0.000 0.476 55 L N 2.105 123.227 121.223 -0.168 0.000 3.678 55 L HA -0.390 3.955 4.340 0.008 0.000 0.425 55 L C 0.580 177.299 176.870 -0.250 0.000 1.240 55 L CA 0.682 55.350 54.840 -0.287 0.000 0.876 55 L CB -1.699 40.181 42.059 -0.297 0.000 1.766 55 L HN 0.932 nan 8.230 nan 0.000 0.917 56 V N -3.135 116.660 119.914 -0.199 0.000 0.421 56 V HA -0.461 3.664 4.120 0.008 0.000 0.092 56 V C 1.325 177.434 176.094 0.026 0.000 2.633 56 V CA 2.584 64.847 62.300 -0.061 0.000 3.758 56 V CB -1.249 30.583 31.823 0.015 0.000 1.024 56 V HN 0.926 nan 8.190 nan 0.000 1.077 57 S N -2.355 113.296 115.700 -0.082 0.000 2.820 57 S HA 0.301 4.776 4.470 0.008 0.000 0.265 57 S C 0.053 174.557 174.600 -0.159 0.000 1.043 57 S CA -0.256 57.904 58.200 -0.067 0.000 1.245 57 S CB 0.361 63.537 63.200 -0.041 0.000 1.187 57 S HN 0.693 nan 8.310 nan 0.000 0.673 58 K N 1.868 122.055 120.400 -0.356 0.000 2.276 58 K HA 0.438 4.763 4.320 0.008 0.000 0.283 58 K C -0.826 175.536 176.600 -0.396 0.000 1.044 58 K CA -0.277 55.694 56.287 -0.527 0.000 0.944 58 K CB 1.150 33.011 32.500 -1.065 0.000 1.012 58 K HN 0.286 nan 8.250 nan 0.000 0.472 59 L N 2.926 124.069 121.223 -0.133 0.000 2.290 59 L HA 0.218 4.562 4.340 0.008 0.000 0.284 59 L C 0.613 177.586 176.870 0.172 0.000 1.078 59 L CA -0.445 54.414 54.840 0.032 0.000 0.815 59 L CB 1.203 43.290 42.059 0.047 0.000 1.162 59 L HN 0.745 nan 8.230 nan 0.000 0.435 60 A N 2.895 125.847 122.820 0.220 0.000 2.386 60 A HA 0.219 4.544 4.320 0.008 0.000 0.246 60 A C 0.441 178.095 177.584 0.116 0.000 1.089 60 A CA -0.194 51.972 52.037 0.215 0.000 0.790 60 A CB 0.473 19.562 19.000 0.147 0.000 1.042 60 A HN 0.646 nan 8.150 nan 0.000 0.497 61 S N -0.508 115.242 115.700 0.084 0.000 2.537 61 S HA 0.422 4.897 4.470 0.008 0.000 0.286 61 S C 1.398 176.023 174.600 0.042 0.000 1.299 61 S CA 1.013 59.247 58.200 0.057 0.000 1.067 61 S CB -0.179 63.044 63.200 0.038 0.000 0.864 61 S HN 2.424 nan 8.310 nan 0.000 0.494 62 G N 2.870 111.695 108.800 0.042 0.000 2.199 62 G HA2 -0.230 3.735 3.960 0.008 0.000 0.254 62 G HA3 -0.230 3.735 3.960 0.008 0.000 0.254 62 G C 0.080 175.006 174.900 0.043 0.000 0.982 62 G CA 0.097 45.219 45.100 0.037 0.000 0.632 62 G HN 1.021 nan 8.290 nan 0.000 0.529 63 V N 2.970 122.910 119.914 0.044 0.000 2.455 63 V HA 0.420 4.545 4.120 0.008 0.000 0.273 63 V C -1.138 175.031 176.094 0.124 0.000 1.045 63 V CA -1.221 61.105 62.300 0.043 0.000 0.976 63 V CB 1.055 32.869 31.823 -0.015 0.000 0.993 63 V HN 0.193 nan 8.190 nan 0.000 0.475 64 P HA 0.106 nan 4.420 nan 0.000 0.269 64 P C 0.495 177.926 177.300 0.218 0.000 1.215 64 P CA -0.189 63.033 63.100 0.203 0.000 0.780 64 P CB 0.638 32.474 31.700 0.227 0.000 0.898 65 D N 0.637 121.106 120.400 0.114 0.000 2.309 65 D HA -0.126 4.519 4.640 0.008 0.000 0.212 65 D C 1.637 177.964 176.300 0.045 0.000 0.968 65 D CA 0.906 54.951 54.000 0.076 0.000 0.882 65 D CB 0.002 40.823 40.800 0.036 0.000 0.918 65 D HN 0.250 nan 8.370 nan 0.000 0.503 66 R N -0.824 119.679 120.500 0.006 0.000 2.159 66 R HA -0.100 4.245 4.340 0.008 0.000 0.237 66 R C 0.202 176.354 176.300 -0.248 0.000 1.131 66 R CA 0.432 56.438 56.100 -0.157 0.000 0.982 66 R CB -0.253 29.880 30.300 -0.278 0.000 0.868 66 R HN 0.203 nan 8.270 nan 0.000 0.453 67 F N 0.363 120.297 119.950 -0.027 0.000 2.410 67 F HA 0.177 4.710 4.527 0.010 0.000 0.348 67 F C 0.397 176.157 175.800 -0.066 0.000 1.106 67 F CA 0.171 58.141 58.000 -0.051 0.000 1.163 67 F CB 1.580 40.571 39.000 -0.015 0.000 1.129 67 F HN -0.278 nan 8.300 nan 0.000 0.516 68 T N 2.315 116.896 114.554 0.045 0.000 2.937 68 T HA 0.561 4.915 4.350 0.008 0.000 0.297 68 T C -0.116 174.556 174.700 -0.048 0.000 0.991 68 T CA -0.878 61.219 62.100 -0.005 0.000 0.990 68 T CB 1.453 70.301 68.868 -0.033 0.000 0.991 68 T HN 0.817 nan 8.240 nan 0.000 0.440 69 G N 1.690 110.482 108.800 -0.014 0.000 2.388 69 G HA2 0.713 4.678 3.960 0.008 0.000 0.330 69 G HA3 0.713 4.678 3.960 0.008 0.000 0.330 69 G C -0.480 174.468 174.900 0.079 0.000 1.142 69 G CA -0.566 44.550 45.100 0.028 0.000 0.908 69 G HN 0.885 nan 8.290 nan 0.000 0.473 70 S N -0.247 115.542 115.700 0.148 0.000 2.688 70 S HA 0.967 5.442 4.470 0.008 0.000 0.275 70 S C -0.027 174.724 174.600 0.252 0.000 1.175 70 S CA -0.016 58.270 58.200 0.143 0.000 0.818 70 S CB 1.652 64.890 63.200 0.063 0.000 1.157 70 S HN 2.544 nan 8.310 nan 0.000 0.482 71 G N -0.185 108.703 108.800 0.146 0.000 2.371 71 G HA2 0.471 4.436 3.960 0.008 0.000 0.663 71 G HA3 0.471 4.436 3.960 0.008 0.000 0.663 71 G C -0.615 174.242 174.900 -0.073 0.000 1.311 71 G CA 0.181 45.276 45.100 -0.008 0.000 0.985 71 G HN 2.406 nan 8.290 nan 0.000 0.566 72 S N -1.568 113.839 115.700 -0.488 0.000 2.595 72 S HA 0.891 5.366 4.470 0.008 0.000 0.270 72 S C 1.166 175.514 174.600 -0.421 0.000 1.145 72 S CA 0.716 58.766 58.200 -0.250 0.000 0.825 72 S CB 1.211 64.359 63.200 -0.086 0.000 1.107 72 S HN 3.075 nan 8.310 nan 0.000 0.461 73 G N 1.796 110.543 108.800 -0.090 0.000 2.815 73 G HA2 -0.381 3.584 3.960 0.008 0.000 0.326 73 G HA3 -0.381 3.584 3.960 0.008 0.000 0.326 73 G C 0.935 175.833 174.900 -0.003 0.000 1.191 73 G CA 1.859 46.941 45.100 -0.030 0.000 0.965 73 G HN 2.325 nan 8.290 nan 0.000 0.564 74 T N -2.425 112.039 114.554 -0.150 0.000 3.040 74 T HA 0.433 4.787 4.350 0.008 0.000 0.266 74 T C -0.009 174.583 174.700 -0.181 0.000 1.005 74 T CA 0.950 63.037 62.100 -0.022 0.000 0.906 74 T CB 0.672 69.552 68.868 0.021 0.000 1.082 74 T HN 0.465 nan 8.240 nan 0.000 0.531 75 D N 0.990 121.029 120.400 -0.602 0.000 2.492 75 D HA 0.564 5.209 4.640 0.008 0.000 0.248 75 D C -1.274 174.567 176.300 -0.765 0.000 1.101 75 D CA -0.249 53.487 54.000 -0.441 0.000 0.840 75 D CB 1.619 42.278 40.800 -0.235 0.000 1.209 75 D HN 0.239 nan 8.370 nan 0.000 0.524 76 F N -0.037 119.975 119.950 0.103 0.000 2.613 76 F HA 0.488 5.020 4.527 0.009 0.000 0.314 76 F C 0.323 176.278 175.800 0.259 0.000 1.075 76 F CA -0.639 57.463 58.000 0.169 0.000 0.945 76 F CB 2.416 41.523 39.000 0.178 0.000 1.310 76 F HN -0.087 nan 8.300 nan 0.000 0.467 77 T N 2.419 117.248 114.554 0.458 0.000 2.952 77 T HA 0.534 4.888 4.350 0.008 0.000 0.305 77 T C -1.798 172.942 174.700 0.066 0.000 1.064 77 T CA -0.481 61.773 62.100 0.257 0.000 1.008 77 T CB 1.955 70.881 68.868 0.096 0.000 1.078 77 T HN 0.469 nan 8.240 nan 0.000 0.459 78 L N 3.154 124.167 121.223 -0.350 0.000 2.296 78 L HA 0.659 5.004 4.340 0.008 0.000 0.286 78 L C -0.796 175.839 176.870 -0.392 0.000 1.023 78 L CA -0.154 54.249 54.840 -0.728 0.000 0.812 78 L CB 0.708 41.761 42.059 -1.676 0.000 1.223 78 L HN 0.493 nan 8.230 nan 0.000 0.421 79 K N 6.428 126.672 120.400 -0.261 0.000 2.345 79 K HA 0.578 4.903 4.320 0.008 0.000 0.255 79 K C -1.298 175.170 176.600 -0.220 0.000 0.934 79 K CA -0.559 55.607 56.287 -0.202 0.000 0.801 79 K CB 2.219 34.639 32.500 -0.133 0.000 1.137 79 K HN 0.544 nan 8.250 nan 0.000 0.424 80 I N 2.445 122.851 120.570 -0.274 0.000 2.354 80 I HA 0.024 4.199 4.170 0.008 0.000 0.286 80 I C 1.441 177.394 176.117 -0.274 0.000 1.007 80 I CA -0.298 60.767 61.300 -0.393 0.000 1.167 80 I CB 1.705 39.400 38.000 -0.509 0.000 1.320 80 I HN 0.746 nan 8.210 nan 0.000 0.458 81 S N 5.771 121.328 115.700 -0.238 0.000 2.368 81 S HA 0.046 4.520 4.470 0.008 0.000 0.225 81 S C 1.019 175.531 174.600 -0.146 0.000 1.030 81 S CA 0.717 58.822 58.200 -0.158 0.000 0.999 81 S CB 0.112 63.238 63.200 -0.123 0.000 0.844 81 S HN 0.590 nan 8.310 nan 0.000 0.459 82 R N 1.108 121.503 120.500 -0.176 0.000 2.521 82 R HA 0.461 4.806 4.340 0.008 0.000 0.295 82 R C -1.638 174.568 176.300 -0.156 0.000 1.183 82 R CA -0.343 55.676 56.100 -0.135 0.000 0.957 82 R CB 1.788 32.027 30.300 -0.102 0.000 1.171 82 R HN 0.171 nan 8.270 nan 0.000 0.494 83 V N 3.443 123.278 119.914 -0.133 0.000 2.572 83 V HA 0.082 4.207 4.120 0.008 0.000 0.291 83 V C 0.739 176.792 176.094 -0.069 0.000 1.039 83 V CA 0.327 62.557 62.300 -0.116 0.000 1.055 83 V CB 0.981 32.752 31.823 -0.087 0.000 0.969 83 V HN 0.572 nan 8.190 nan 0.000 0.482 84 E N 2.561 122.735 120.200 -0.044 0.000 2.249 84 E HA 0.590 4.945 4.350 0.008 0.000 0.263 84 E C 0.911 177.518 176.600 0.011 0.000 0.950 84 E CA -0.339 56.053 56.400 -0.012 0.000 0.827 84 E CB 1.739 31.442 29.700 0.004 0.000 1.220 84 E HN 0.626 nan 8.360 nan 0.000 0.411 85 A N 1.274 124.096 122.820 0.003 0.000 1.978 85 A HA -0.210 4.115 4.320 0.008 0.000 0.220 85 A C 1.583 179.184 177.584 0.028 0.000 1.170 85 A CA 1.614 53.652 52.037 0.001 0.000 0.636 85 A CB -0.460 18.529 19.000 -0.019 0.000 0.810 85 A HN 0.589 nan 8.150 nan 0.000 0.448 86 E N 0.501 120.727 120.200 0.044 0.000 2.472 86 E HA -0.074 4.281 4.350 0.008 0.000 0.200 86 E C 0.730 177.399 176.600 0.116 0.000 1.046 86 E CA 0.808 57.246 56.400 0.064 0.000 0.871 86 E CB -0.094 29.645 29.700 0.065 0.000 0.806 86 E HN 0.542 nan 8.360 nan 0.000 0.533 87 D N -0.087 120.403 120.400 0.149 0.000 2.347 87 D HA 0.003 4.647 4.640 0.008 0.000 0.213 87 D C 0.445 176.916 176.300 0.286 0.000 0.985 87 D CA 0.063 54.226 54.000 0.272 0.000 0.879 87 D CB -0.130 40.810 40.800 0.234 0.000 0.919 87 D HN 0.209 nan 8.370 nan 0.000 0.526 88 L N -0.511 120.812 121.223 0.166 0.000 2.456 88 L HA 0.531 4.876 4.340 0.008 0.000 0.272 88 L C 0.598 177.541 176.870 0.122 0.000 1.189 88 L CA 0.368 55.302 54.840 0.156 0.000 0.846 88 L CB 0.719 42.823 42.059 0.075 0.000 1.111 88 L HN 0.054 nan 8.230 nan 0.000 0.475 89 G N 1.628 110.511 108.800 0.138 0.000 2.350 89 G HA2 0.346 4.311 3.960 0.008 0.000 0.276 89 G HA3 0.346 4.311 3.960 0.008 0.000 0.276 89 G C -1.724 173.199 174.900 0.039 0.000 1.313 89 G CA -0.364 44.749 45.100 0.021 0.000 0.903 89 G HN 0.705 nan 8.290 nan 0.000 0.490 90 V N 0.492 120.339 119.914 -0.113 0.000 2.513 90 V HA 0.678 4.802 4.120 0.008 0.000 0.299 90 V C -1.112 174.840 176.094 -0.236 0.000 1.035 90 V CA -0.555 61.672 62.300 -0.122 0.000 0.889 90 V CB 1.331 32.934 31.823 -0.366 0.000 0.988 90 V HN 0.592 nan 8.190 nan 0.000 0.440 91 Y N 3.911 124.176 120.300 -0.059 0.000 2.364 91 Y HA 0.658 5.213 4.550 0.008 0.000 0.340 91 Y C -0.620 175.319 175.900 0.065 0.000 0.975 91 Y CA -0.686 57.486 58.100 0.120 0.000 1.089 91 Y CB 1.695 40.300 38.460 0.242 0.000 1.192 91 Y HN 0.530 nan 8.280 nan 0.000 0.454 92 Y N 1.792 122.415 120.300 0.537 0.000 2.376 92 Y HA 0.510 5.063 4.550 0.006 0.000 0.340 92 Y C -0.003 176.125 175.900 0.379 0.000 0.965 92 Y CA -1.473 56.900 58.100 0.455 0.000 1.078 92 Y CB 1.312 40.011 38.460 0.400 0.000 1.193 92 Y HN 0.733 nan 8.280 nan 0.000 0.452 93 c N 3.173 121.858 118.600 0.142 0.000 2.370 93 c HA 0.845 5.420 4.570 0.008 0.000 0.354 93 c C -0.715 173.363 174.090 -0.020 0.000 1.218 93 c CA -0.736 55.289 56.329 -0.506 0.000 2.154 93 c CB 0.130 41.895 42.510 -1.242 0.000 2.391 93 c HN 0.991 nan 8.230 nan 0.000 0.540 94 W N 3.183 124.240 121.300 -0.404 0.000 3.213 94 W HA 0.593 5.255 4.660 0.003 0.000 0.318 94 W C -1.716 174.550 176.519 -0.421 0.000 1.248 94 W CA -0.889 56.211 57.345 -0.408 0.000 1.187 94 W CB 0.895 29.925 29.460 -0.717 0.000 1.403 94 W HN 0.888 nan 8.180 nan 0.000 0.556 95 Q N 1.146 120.813 119.800 -0.222 0.000 2.274 95 Q HA 0.710 5.054 4.340 0.008 0.000 0.260 95 Q C -0.059 175.820 176.000 -0.202 0.000 0.974 95 Q CA -0.390 55.239 55.803 -0.290 0.000 0.876 95 Q CB 2.237 30.918 28.738 -0.095 0.000 1.297 95 Q HN 0.720 nan 8.270 nan 0.000 0.446 96 G N 0.931 109.520 108.800 -0.352 0.000 3.735 96 G HA2 0.095 4.060 3.960 0.008 0.000 0.283 96 G HA3 0.095 4.060 3.960 0.008 0.000 0.283 96 G C 0.306 175.072 174.900 -0.224 0.000 1.007 96 G CA 0.020 44.872 45.100 -0.413 0.000 0.821 96 G HN 0.639 nan 8.290 nan 0.000 0.505 97 T N 0.547 115.029 114.554 -0.119 0.000 2.896 97 T HA 0.078 4.432 4.350 0.008 0.000 0.263 97 T C 0.627 175.163 174.700 -0.273 0.000 1.050 97 T CA 0.655 62.628 62.100 -0.212 0.000 1.140 97 T CB -0.064 68.603 68.868 -0.335 0.000 0.877 97 T HN 0.309 nan 8.240 nan 0.000 0.457 98 H N -0.755 118.415 119.070 0.168 0.000 2.529 98 H HA 0.388 4.949 4.556 0.008 0.000 0.348 98 H C -1.245 174.251 175.328 0.281 0.000 1.152 98 H CA -1.131 55.034 56.048 0.196 0.000 1.202 98 H CB 1.262 31.103 29.762 0.131 0.000 1.562 98 H HN 0.131 nan 8.280 nan 0.000 0.515 99 F N 3.956 124.029 119.950 0.205 0.000 2.404 99 F HA 0.332 4.864 4.527 0.007 0.000 0.345 99 F C -2.029 173.791 175.800 0.034 0.000 1.110 99 F CA -1.715 56.316 58.000 0.051 0.000 1.130 99 F CB 0.850 39.835 39.000 -0.025 0.000 1.129 99 F HN 0.345 nan 8.300 nan 0.000 0.500 100 P HA 0.151 nan 4.420 nan 0.000 0.279 100 P C -1.190 175.965 177.300 -0.241 0.000 1.252 100 P CA -0.475 62.044 63.100 -0.969 0.000 0.811 100 P CB 0.454 31.664 31.700 -0.818 0.000 1.035 101 W N 1.185 122.385 121.300 -0.167 0.000 2.223 101 W HA 0.295 4.960 4.660 0.010 0.000 0.334 101 W C 0.562 177.032 176.519 -0.082 0.000 1.334 101 W CA -0.080 57.242 57.345 -0.039 0.000 1.246 101 W CB -0.987 28.511 29.460 0.064 0.000 1.184 101 W HN 0.330 nan 8.180 nan 0.000 0.563 102 T N 0.114 114.751 114.554 0.139 0.000 2.906 102 T HA 0.762 5.116 4.350 0.008 0.000 0.295 102 T C -1.040 173.645 174.700 -0.026 0.000 1.061 102 T CA -0.845 61.304 62.100 0.081 0.000 1.000 102 T CB 1.655 70.583 68.868 0.101 0.000 1.103 102 T HN 0.068 nan 8.240 nan 0.000 0.486 103 F N 0.376 120.409 119.950 0.137 0.000 2.458 103 F HA 0.690 5.220 4.527 0.005 0.000 0.330 103 F C 1.219 177.117 175.800 0.163 0.000 1.082 103 F CA -0.564 57.531 58.000 0.159 0.000 0.995 103 F CB 1.766 40.773 39.000 0.013 0.000 1.170 103 F HN 1.004 nan 8.300 nan 0.000 0.478 104 G N 0.275 109.298 108.800 0.373 0.000 2.528 104 G HA2 0.460 4.424 3.960 0.008 0.000 0.289 104 G HA3 0.460 4.424 3.960 0.008 0.000 0.289 104 G C -0.199 174.901 174.900 0.335 0.000 1.192 104 G CA -0.695 44.568 45.100 0.272 0.000 0.921 104 G HN 0.913 nan 8.290 nan 0.000 0.512 105 G N -0.741 108.187 108.800 0.214 0.000 2.364 105 G HA2 0.454 4.419 3.960 0.008 0.000 0.267 105 G HA3 0.454 4.419 3.960 0.008 0.000 0.267 105 G C 0.009 174.973 174.900 0.107 0.000 1.233 105 G CA -0.317 44.879 45.100 0.160 0.000 0.885 105 G HN 0.741 nan 8.290 nan 0.000 0.490 106 Y N 0.676 121.011 120.300 0.059 0.000 2.511 106 Y HA 0.520 5.075 4.550 0.009 0.000 0.347 106 Y C 0.311 176.191 175.900 -0.033 0.000 1.257 106 Y CA -0.803 57.195 58.100 -0.169 0.000 1.469 106 Y CB 0.591 38.715 38.460 -0.558 0.000 1.353 106 Y HN 0.316 nan 8.280 nan 0.000 0.617 107 T N 4.151 118.827 114.554 0.203 0.000 2.779 107 T HA 0.267 4.622 4.350 0.008 0.000 0.280 107 T C -0.852 174.062 174.700 0.357 0.000 0.987 107 T CA -0.937 61.284 62.100 0.202 0.000 0.966 107 T CB 0.659 69.643 68.868 0.193 0.000 0.933 107 T HN 0.630 nan 8.240 nan 0.000 0.442 108 K N 3.873 124.467 120.400 0.324 0.000 2.234 108 K HA 0.487 4.812 4.320 0.008 0.000 0.277 108 K C -0.770 175.969 176.600 0.232 0.000 1.038 108 K CA -0.667 55.810 56.287 0.316 0.000 0.888 108 K CB 0.669 33.367 32.500 0.329 0.000 1.091 108 K HN 0.507 nan 8.250 nan 0.000 0.467 109 L N 5.187 126.569 121.223 0.265 0.000 2.257 109 L HA 0.318 4.663 4.340 0.008 0.000 0.290 109 L C -0.630 176.349 176.870 0.181 0.000 1.044 109 L CA -0.260 54.696 54.840 0.194 0.000 0.810 109 L CB 0.734 42.923 42.059 0.217 0.000 1.193 109 L HN 0.762 nan 8.230 nan 0.000 0.425 110 E N 5.532 125.828 120.200 0.160 0.000 2.207 110 E HA 0.412 4.766 4.350 0.008 0.000 0.270 110 E C -1.146 175.527 176.600 0.121 0.000 0.927 110 E CA -0.982 55.524 56.400 0.175 0.000 0.799 110 E CB 1.930 31.803 29.700 0.288 0.000 1.172 110 E HN 0.409 nan 8.360 nan 0.000 0.404 111 I N 2.997 123.604 120.570 0.062 0.000 2.322 111 I HA 0.121 4.295 4.170 0.008 0.000 0.292 111 I C 0.374 176.446 176.117 -0.075 0.000 1.060 111 I CA -0.357 60.935 61.300 -0.013 0.000 1.309 111 I CB 0.390 38.350 38.000 -0.066 0.000 1.415 111 I HN 0.707 nan 8.210 nan 0.000 0.492 112 K N 8.463 128.850 120.400 -0.021 0.000 2.412 112 K HA 0.224 4.548 4.320 0.008 0.000 0.284 112 K C 0.104 176.569 176.600 -0.225 0.000 1.046 112 K CA -0.192 56.074 56.287 -0.036 0.000 0.999 112 K CB 0.689 33.243 32.500 0.090 0.000 0.941 112 K HN 0.741 nan 8.250 nan 0.000 0.474 113 R N 2.318 122.485 120.500 -0.555 0.000 3.018 113 R HA 0.652 4.997 4.340 0.008 0.000 0.243 113 R C -1.010 175.192 176.300 -0.164 0.000 1.315 113 R CA -1.079 54.797 56.100 -0.374 0.000 1.039 113 R CB 0.656 30.686 30.300 -0.451 0.000 1.315 113 R HN 0.427 nan 8.270 nan 0.000 0.492 114 A N 0.926 123.717 122.820 -0.049 0.000 2.386 114 A HA 0.193 4.517 4.320 0.008 0.000 0.248 114 A C -0.608 177.086 177.584 0.183 0.000 1.082 114 A CA -0.367 51.712 52.037 0.071 0.000 0.789 114 A CB -0.105 18.924 19.000 0.048 0.000 1.025 114 A HN 0.691 nan 8.150 nan 0.000 0.490 115 D N 0.388 120.933 120.400 0.242 0.000 2.472 115 D HA 0.417 5.062 4.640 0.008 0.000 0.237 115 D C 0.074 176.539 176.300 0.274 0.000 1.141 115 D CA 1.527 55.720 54.000 0.322 0.000 0.875 115 D CB 0.805 41.747 40.800 0.237 0.000 1.192 115 D HN 0.758 nan 8.370 nan 0.000 0.450 116 A N 1.030 124.057 122.820 0.346 0.000 2.429 116 A HA 0.644 4.969 4.320 0.008 0.000 0.289 116 A C -0.365 177.336 177.584 0.195 0.000 1.043 116 A CA -0.693 51.486 52.037 0.236 0.000 0.722 116 A CB 1.309 20.428 19.000 0.198 0.000 1.243 116 A HN 0.553 nan 8.150 nan 0.000 0.415 117 A N 3.506 126.397 122.820 0.118 0.000 2.407 117 A HA 0.672 4.997 4.320 0.008 0.000 0.248 117 A C -2.447 175.120 177.584 -0.028 0.000 1.082 117 A CA -1.065 50.975 52.037 0.005 0.000 0.785 117 A CB -0.504 18.523 19.000 0.046 0.000 1.020 117 A HN 0.527 nan 8.150 nan 0.000 0.489 118 P HA 0.220 nan 4.420 nan 0.000 0.276 118 P C -0.410 176.880 177.300 -0.016 0.000 1.230 118 P CA 0.082 63.141 63.100 -0.069 0.000 0.776 118 P CB 0.546 32.032 31.700 -0.356 0.000 0.888 119 T N 2.857 117.441 114.554 0.050 0.000 2.738 119 T HA 0.230 4.585 4.350 0.008 0.000 0.294 119 T C 0.210 174.936 174.700 0.044 0.000 0.914 119 T CA -0.149 61.975 62.100 0.041 0.000 1.052 119 T CB -0.228 68.675 68.868 0.058 0.000 0.897 119 T HN 0.047 nan 8.240 nan 0.000 0.522 120 V N 3.989 123.905 119.914 0.002 0.000 2.439 120 V HA 0.512 4.637 4.120 0.008 0.000 0.282 120 V C 0.211 176.301 176.094 -0.007 0.000 1.039 120 V CA -0.517 61.776 62.300 -0.012 0.000 0.913 120 V CB 1.631 33.408 31.823 -0.076 0.000 0.983 120 V HN 0.871 nan 8.190 nan 0.000 0.460 121 S N 5.047 120.761 115.700 0.024 0.000 2.571 121 S HA 0.642 5.116 4.470 0.008 0.000 0.284 121 S C -0.647 173.815 174.600 -0.230 0.000 1.128 121 S CA -0.383 57.757 58.200 -0.100 0.000 0.970 121 S CB 1.815 65.033 63.200 0.030 0.000 1.039 121 S HN 0.671 nan 8.310 nan 0.000 0.485 122 I N 2.805 123.141 120.570 -0.390 0.000 2.525 122 I HA 0.657 4.832 4.170 0.008 0.000 0.301 122 I C -1.826 173.959 176.117 -0.553 0.000 0.992 122 I CA -1.078 60.088 61.300 -0.224 0.000 1.162 122 I CB 0.895 38.935 38.000 0.066 0.000 1.332 122 I HN 0.561 nan 8.210 nan 0.000 0.458 123 F N 6.852 126.832 119.950 0.050 0.000 2.539 123 F HA 0.503 5.035 4.527 0.008 0.000 0.328 123 F C -2.297 173.427 175.800 -0.126 0.000 1.148 123 F CA -2.174 55.778 58.000 -0.080 0.000 0.940 123 F CB 1.156 40.085 39.000 -0.118 0.000 1.194 123 F HN 0.254 nan 8.300 nan 0.000 0.438 124 P HA 0.156 nan 4.420 nan 0.000 0.271 124 P C -2.560 174.585 177.300 -0.257 0.000 1.233 124 P CA -1.154 61.663 63.100 -0.472 0.000 0.789 124 P CB -0.009 31.168 31.700 -0.872 0.000 0.951 125 P HA -0.014 nan 4.420 nan 0.000 0.262 125 P C -0.063 177.102 177.300 -0.225 0.000 1.182 125 P CA 0.342 63.224 63.100 -0.363 0.000 0.761 125 P CB -0.061 31.260 31.700 -0.631 0.000 0.795 126 S N 1.452 117.061 115.700 -0.152 0.000 2.568 126 S HA 0.008 4.482 4.470 0.008 0.000 0.282 126 S C 1.500 176.048 174.600 -0.087 0.000 1.338 126 S CA 0.187 58.328 58.200 -0.097 0.000 1.045 126 S CB 0.188 63.342 63.200 -0.076 0.000 0.873 126 S HN 0.511 nan 8.310 nan 0.000 0.516 127 S N 1.338 117.003 115.700 -0.058 0.000 2.465 127 S HA -0.185 4.289 4.470 0.008 0.000 0.241 127 S C 1.242 175.821 174.600 -0.036 0.000 1.000 127 S CA 1.232 59.408 58.200 -0.039 0.000 0.964 127 S CB -0.626 62.560 63.200 -0.023 0.000 0.763 127 S HN 0.854 nan 8.310 nan 0.000 0.512 128 E N 0.643 120.818 120.200 -0.042 0.000 2.122 128 E HA -0.046 4.308 4.350 0.008 0.000 0.190 128 E C 2.296 178.869 176.600 -0.045 0.000 0.977 128 E CA 0.673 57.051 56.400 -0.036 0.000 0.820 128 E CB -0.164 29.516 29.700 -0.033 0.000 0.770 128 E HN 0.675 nan 8.360 nan 0.000 0.462 129 Q N 0.685 120.447 119.800 -0.064 0.000 2.172 129 Q HA -0.101 4.244 4.340 0.008 0.000 0.200 129 Q C 2.180 178.136 176.000 -0.073 0.000 0.964 129 Q CA 0.672 56.431 55.803 -0.075 0.000 0.855 129 Q CB 0.185 28.861 28.738 -0.104 0.000 0.918 129 Q HN 0.278 nan 8.270 nan 0.000 0.444 130 L N 0.211 121.388 121.223 -0.078 0.000 2.027 130 L HA -0.168 4.177 4.340 0.008 0.000 0.206 130 L C 2.729 179.588 176.870 -0.018 0.000 1.074 130 L CA 1.753 56.562 54.840 -0.053 0.000 0.745 130 L CB -0.820 41.215 42.059 -0.039 0.000 0.898 130 L HN 0.424 nan 8.230 nan 0.000 0.433 131 T N -2.957 111.587 114.554 -0.017 0.000 2.759 131 T HA -0.189 4.166 4.350 0.008 0.000 0.269 131 T C 1.844 176.539 174.700 -0.008 0.000 1.042 131 T CA 1.462 63.557 62.100 -0.007 0.000 1.140 131 T CB -0.692 68.171 68.868 -0.008 0.000 0.864 131 T HN 0.437 nan 8.240 nan 0.000 0.455 132 S N 0.819 116.509 115.700 -0.017 0.000 2.555 132 S HA 0.376 4.851 4.470 0.008 0.000 0.230 132 S C 1.837 176.429 174.600 -0.014 0.000 0.978 132 S CA 0.314 58.505 58.200 -0.016 0.000 0.934 132 S CB -0.697 62.490 63.200 -0.022 0.000 0.766 132 S HN 1.398 nan 8.310 nan 0.000 0.533 133 G N -0.044 108.748 108.800 -0.012 0.000 2.131 133 G HA2 0.001 3.966 3.960 0.008 0.000 0.223 133 G HA3 0.001 3.966 3.960 0.008 0.000 0.223 133 G C 0.195 175.087 174.900 -0.012 0.000 0.990 133 G CA -0.333 44.765 45.100 -0.003 0.000 0.671 133 G HN 1.062 nan 8.290 nan 0.000 0.521 134 G N -1.119 107.660 108.800 -0.036 0.000 2.489 134 G HA2 0.906 4.871 3.960 0.008 0.000 0.327 134 G HA3 0.906 4.871 3.960 0.008 0.000 0.327 134 G C -0.289 174.549 174.900 -0.104 0.000 1.189 134 G CA -0.205 44.861 45.100 -0.056 0.000 0.962 134 G HN 1.715 nan 8.290 nan 0.000 0.486 135 A N 0.605 123.347 122.820 -0.130 0.000 2.684 135 A HA 0.672 4.997 4.320 0.008 0.000 0.289 135 A C -0.371 177.072 177.584 -0.235 0.000 1.139 135 A CA -0.399 51.487 52.037 -0.251 0.000 0.793 135 A CB 0.855 19.723 19.000 -0.219 0.000 1.334 135 A HN 0.680 nan 8.150 nan 0.000 0.408 136 S N 0.651 116.202 115.700 -0.247 0.000 2.472 136 S HA 0.661 5.136 4.470 0.008 0.000 0.303 136 S C -0.156 174.298 174.600 -0.243 0.000 1.099 136 S CA -0.489 57.579 58.200 -0.219 0.000 1.077 136 S CB 1.627 64.731 63.200 -0.160 0.000 1.031 136 S HN 0.639 nan 8.310 nan 0.000 0.487 137 V N 3.651 123.407 119.914 -0.264 0.000 2.435 137 V HA 0.569 4.694 4.120 0.008 0.000 0.290 137 V C -0.347 175.695 176.094 -0.087 0.000 1.030 137 V CA -0.611 61.594 62.300 -0.158 0.000 0.881 137 V CB 1.580 33.312 31.823 -0.151 0.000 0.983 137 V HN 0.653 nan 8.190 nan 0.000 0.445 138 V N 3.424 123.443 119.914 0.174 0.000 2.680 138 V HA 0.497 4.622 4.120 0.008 0.000 0.309 138 V C -0.466 175.839 176.094 0.352 0.000 1.052 138 V CA -0.522 61.880 62.300 0.170 0.000 0.908 138 V CB 1.990 33.698 31.823 -0.192 0.000 1.001 138 V HN 1.008 nan 8.190 nan 0.000 0.431 139 c N 5.863 124.621 118.600 0.264 0.000 2.346 139 c HA 0.721 5.295 4.570 0.008 0.000 0.326 139 c C -0.824 173.269 174.090 0.004 0.000 1.224 139 c CA -0.663 55.715 56.329 0.082 0.000 1.408 139 c CB -0.285 42.133 42.510 -0.154 0.000 2.089 139 c HN 0.653 nan 8.230 nan 0.000 0.456 140 F N 5.735 125.827 119.950 0.236 0.000 2.394 140 F HA 0.654 5.186 4.527 0.009 0.000 0.340 140 F C 0.054 175.883 175.800 0.048 0.000 1.105 140 F CA -0.876 57.209 58.000 0.142 0.000 1.124 140 F CB 1.231 40.357 39.000 0.209 0.000 1.145 140 F HN 0.302 nan 8.300 nan 0.000 0.505 141 L N 4.832 126.185 121.223 0.216 0.000 2.353 141 L HA 0.399 4.743 4.340 0.008 0.000 0.270 141 L C -0.502 176.529 176.870 0.267 0.000 1.003 141 L CA -0.299 54.600 54.840 0.099 0.000 0.862 141 L CB 0.576 42.546 42.059 -0.147 0.000 1.221 141 L HN 0.420 nan 8.230 nan 0.000 0.430 142 N N 2.229 121.065 118.700 0.227 0.000 2.405 142 N HA 0.346 5.091 4.740 0.008 0.000 0.299 142 N C -0.315 175.312 175.510 0.195 0.000 1.075 142 N CA -0.729 52.422 53.050 0.169 0.000 0.884 142 N CB 1.397 39.925 38.487 0.069 0.000 1.194 142 N HN 0.442 nan 8.380 nan 0.000 0.491 143 N N 0.012 118.755 118.700 0.072 0.000 2.681 143 N HA -0.213 4.531 4.740 0.008 0.000 0.259 143 N C -1.367 174.217 175.510 0.124 0.000 1.066 143 N CA 0.620 53.688 53.050 0.030 0.000 0.717 143 N CB -1.483 37.024 38.487 0.033 0.000 0.885 143 N HN 0.478 nan 8.380 nan 0.000 0.547 144 F N -1.841 118.159 119.950 0.083 0.000 2.611 144 F HA 0.863 5.396 4.527 0.009 0.000 0.324 144 F C -0.526 175.461 175.800 0.312 0.000 1.061 144 F CA -1.417 56.627 58.000 0.074 0.000 0.954 144 F CB 1.444 40.352 39.000 -0.153 0.000 1.301 144 F HN 0.008 nan 8.300 nan 0.000 0.482 145 Y N 1.695 122.235 120.300 0.401 0.000 2.521 145 Y HA 0.479 5.034 4.550 0.008 0.000 0.328 145 Y C -2.977 173.234 175.900 0.519 0.000 1.151 145 Y CA -1.949 56.410 58.100 0.432 0.000 1.054 145 Y CB 2.423 41.032 38.460 0.249 0.000 1.338 145 Y HN 0.537 nan 8.280 nan 0.000 0.453 146 P HA 0.135 nan 4.420 nan 0.000 0.286 146 P C -0.180 177.124 177.300 0.006 0.000 1.293 146 P CA -0.099 62.513 63.100 -0.813 0.000 0.770 146 P CB 1.238 32.575 31.700 -0.604 0.000 1.206 147 K N -0.833 119.466 120.400 -0.168 0.000 2.283 147 K HA -0.081 4.243 4.320 0.008 0.000 0.202 147 K C -0.049 176.695 176.600 0.241 0.000 1.048 147 K CA 0.785 57.065 56.287 -0.012 0.000 0.948 147 K CB -0.434 31.726 32.500 -0.567 0.000 0.742 147 K HN 0.399 nan 8.250 nan 0.000 0.458 148 D N 0.910 121.356 120.400 0.077 0.000 2.472 148 D HA 0.093 4.738 4.640 0.008 0.000 0.248 148 D C -0.502 175.905 176.300 0.179 0.000 1.174 148 D CA 0.798 54.836 54.000 0.063 0.000 0.883 148 D CB 0.434 41.203 40.800 -0.053 0.000 1.149 148 D HN 0.162 nan 8.370 nan 0.000 0.488 149 I N 1.990 122.668 120.570 0.180 0.000 2.828 149 I HA 0.187 4.362 4.170 0.008 0.000 0.295 149 I C -1.446 174.724 176.117 0.088 0.000 1.459 149 I CA -0.725 60.661 61.300 0.144 0.000 1.015 149 I CB 1.591 39.628 38.000 0.061 0.000 1.345 149 I HN 0.165 nan 8.210 nan 0.000 0.449 150 N N 5.476 124.192 118.700 0.026 0.000 2.407 150 N HA 0.608 5.352 4.740 0.008 0.000 0.277 150 N C -1.560 173.931 175.510 -0.033 0.000 0.995 150 N CA -0.588 52.469 53.050 0.012 0.000 0.903 150 N CB 2.381 40.868 38.487 -0.001 0.000 1.218 150 N HN 0.113 nan 8.380 nan 0.000 0.487 151 V N 2.379 122.278 119.914 -0.026 0.000 2.444 151 V HA 0.406 4.531 4.120 0.008 0.000 0.294 151 V C -0.241 175.800 176.094 -0.090 0.000 1.022 151 V CA -0.665 61.574 62.300 -0.101 0.000 0.850 151 V CB 1.484 33.235 31.823 -0.119 0.000 0.992 151 V HN 0.578 nan 8.190 nan 0.000 0.426 152 K N 3.355 123.665 120.400 -0.150 0.000 2.324 152 K HA 0.472 4.797 4.320 0.008 0.000 0.253 152 K C -1.536 174.959 176.600 -0.175 0.000 0.932 152 K CA -0.556 55.680 56.287 -0.085 0.000 0.799 152 K CB 2.447 34.924 32.500 -0.040 0.000 1.154 152 K HN 0.589 nan 8.250 nan 0.000 0.425 153 W N 2.546 123.844 121.300 -0.004 0.000 2.351 153 W HA 0.305 4.969 4.660 0.007 0.000 0.311 153 W C 0.067 176.563 176.519 -0.037 0.000 1.168 153 W CA -0.423 56.917 57.345 -0.009 0.000 1.200 153 W CB 1.094 30.559 29.460 0.008 0.000 1.221 153 W HN 0.147 nan 8.180 nan 0.000 0.519 154 K N 4.780 125.298 120.400 0.197 0.000 2.463 154 K HA 0.501 4.825 4.320 0.008 0.000 0.255 154 K C -0.901 175.683 176.600 -0.025 0.000 0.942 154 K CA -0.706 55.613 56.287 0.053 0.000 0.814 154 K CB 1.791 34.284 32.500 -0.013 0.000 1.122 154 K HN 0.351 nan 8.250 nan 0.000 0.425 155 I N 2.906 123.399 120.570 -0.129 0.000 2.362 155 I HA 0.087 4.262 4.170 0.008 0.000 0.289 155 I C -0.393 175.545 176.117 -0.299 0.000 0.994 155 I CA -0.465 60.612 61.300 -0.372 0.000 1.158 155 I CB 1.469 39.186 38.000 -0.471 0.000 1.315 155 I HN 0.673 nan 8.210 nan 0.000 0.451 156 D N 5.574 125.787 120.400 -0.311 0.000 2.701 156 D HA -0.203 4.441 4.640 0.008 0.000 0.235 156 D C 1.195 177.437 176.300 -0.097 0.000 1.155 156 D CA 1.696 55.605 54.000 -0.151 0.000 0.649 156 D CB -0.790 39.990 40.800 -0.032 0.000 1.050 156 D HN 1.123 nan 8.370 nan 0.000 0.425 157 G N -1.121 107.617 108.800 -0.104 0.000 2.212 157 G HA2 -0.329 3.636 3.960 0.008 0.000 0.266 157 G HA3 -0.329 3.636 3.960 0.008 0.000 0.266 157 G C 0.402 175.273 174.900 -0.047 0.000 0.978 157 G CA 0.692 45.754 45.100 -0.064 0.000 0.632 157 G HN 0.905 nan 8.290 nan 0.000 0.537 158 S N 0.452 116.119 115.700 -0.055 0.000 2.438 158 S HA 0.490 4.965 4.470 0.008 0.000 0.293 158 S C 0.273 174.859 174.600 -0.023 0.000 1.141 158 S CA -0.002 58.177 58.200 -0.035 0.000 1.080 158 S CB 1.084 64.263 63.200 -0.035 0.000 0.978 158 S HN 0.464 nan 8.310 nan 0.000 0.479 159 E N 3.752 123.952 120.200 0.000 0.000 2.415 159 E HA 0.056 4.411 4.350 0.008 0.000 0.263 159 E C -0.401 176.221 176.600 0.037 0.000 0.995 159 E CA -0.118 56.300 56.400 0.030 0.000 0.915 159 E CB 0.430 30.146 29.700 0.027 0.000 0.951 159 E HN 0.437 nan 8.360 nan 0.000 0.449 160 R N 3.757 124.304 120.500 0.079 0.000 2.445 160 R HA 0.155 4.500 4.340 0.008 0.000 0.308 160 R C -0.284 176.069 176.300 0.089 0.000 0.961 160 R CA -0.538 55.598 56.100 0.059 0.000 0.862 160 R CB 1.616 31.933 30.300 0.029 0.000 1.144 160 R HN 0.614 nan 8.270 nan 0.000 0.447 161 Q N 0.348 120.180 119.800 0.053 0.000 2.157 161 Q HA 0.185 4.530 4.340 0.008 0.000 0.235 161 Q C -0.424 175.600 176.000 0.040 0.000 0.803 161 Q CA 0.059 55.900 55.803 0.062 0.000 0.967 161 Q CB 0.572 29.343 28.738 0.055 0.000 1.150 161 Q HN 0.332 nan 8.270 nan 0.000 0.482 162 N N 0.072 118.782 118.700 0.016 0.000 2.425 162 N HA 0.422 5.167 4.740 0.008 0.000 0.268 162 N C 0.179 175.678 175.510 -0.019 0.000 0.991 162 N CA 0.755 53.807 53.050 0.004 0.000 0.931 162 N CB 1.142 39.630 38.487 0.002 0.000 1.130 162 N HN 0.244 nan 8.380 nan 0.000 0.493 163 G N 1.800 110.591 108.800 -0.015 0.000 2.132 163 G HA2 -0.193 3.772 3.960 0.008 0.000 0.228 163 G HA3 -0.193 3.772 3.960 0.008 0.000 0.228 163 G C -0.562 174.302 174.900 -0.059 0.000 1.000 163 G CA 0.181 45.258 45.100 -0.038 0.000 0.693 163 G HN 0.530 nan 8.290 nan 0.000 0.515 164 V N 1.881 121.786 119.914 -0.014 0.000 2.318 164 V HA 0.482 4.607 4.120 0.008 0.000 0.271 164 V C 0.754 176.893 176.094 0.074 0.000 1.030 164 V CA -0.466 61.845 62.300 0.019 0.000 0.844 164 V CB 1.261 33.153 31.823 0.115 0.000 1.015 164 V HN 0.320 nan 8.190 nan 0.000 0.460 165 L N 5.527 126.789 121.223 0.065 0.000 2.261 165 L HA 0.489 4.834 4.340 0.008 0.000 0.289 165 L C -0.077 176.880 176.870 0.146 0.000 1.059 165 L CA -0.240 54.656 54.840 0.093 0.000 0.816 165 L CB 0.689 42.784 42.059 0.060 0.000 1.191 165 L HN 0.545 nan 8.230 nan 0.000 0.431 166 N N 1.919 120.726 118.700 0.179 0.000 2.400 166 N HA 0.414 5.158 4.740 0.008 0.000 0.288 166 N C -0.826 174.839 175.510 0.259 0.000 1.024 166 N CA -0.202 52.983 53.050 0.225 0.000 0.894 166 N CB 2.147 40.807 38.487 0.289 0.000 1.173 166 N HN 0.415 nan 8.380 nan 0.000 0.487 167 S N 1.322 117.156 115.700 0.223 0.000 2.541 167 S HA 0.652 5.127 4.470 0.008 0.000 0.280 167 S C -1.833 172.898 174.600 0.218 0.000 1.112 167 S CA -0.671 57.687 58.200 0.264 0.000 0.925 167 S CB 0.530 63.837 63.200 0.177 0.000 1.067 167 S HN 0.425 nan 8.310 nan 0.000 0.479 168 W N 2.423 123.797 121.300 0.124 0.000 2.632 168 W HA 0.467 5.131 4.660 0.007 0.000 0.328 168 W C 0.510 177.100 176.519 0.118 0.000 1.044 168 W CA -0.511 56.916 57.345 0.137 0.000 1.225 168 W CB 1.506 31.041 29.460 0.125 0.000 1.396 168 W HN 0.726 nan 8.180 nan 0.000 0.499 169 T N -0.875 113.852 114.554 0.287 0.000 2.868 169 T HA 0.237 4.592 4.350 0.008 0.000 0.292 169 T C 0.096 174.964 174.700 0.281 0.000 1.028 169 T CA -0.791 61.430 62.100 0.201 0.000 1.059 169 T CB 0.926 69.847 68.868 0.088 0.000 0.991 169 T HN 0.226 nan 8.240 nan 0.000 0.531 170 D N 0.975 121.481 120.400 0.177 0.000 2.368 170 D HA 0.072 4.717 4.640 0.008 0.000 0.240 170 D C 0.462 176.801 176.300 0.065 0.000 1.169 170 D CA -0.113 53.987 54.000 0.167 0.000 0.906 170 D CB 0.391 41.240 40.800 0.083 0.000 1.187 170 D HN 0.690 nan 8.370 nan 0.000 0.435 171 Q N 0.906 120.675 119.800 -0.052 0.000 2.286 171 Q HA -0.060 4.285 4.340 0.008 0.000 0.290 171 Q C -0.557 175.306 176.000 -0.229 0.000 1.049 171 Q CA -0.026 55.502 55.803 -0.459 0.000 0.923 171 Q CB 0.555 28.951 28.738 -0.570 0.000 1.183 171 Q HN 0.240 nan 8.270 nan 0.000 0.383 172 D N 1.914 122.170 120.400 -0.240 0.000 2.325 172 D HA 0.006 4.650 4.640 0.008 0.000 0.251 172 D C 0.660 176.886 176.300 -0.123 0.000 1.196 172 D CA 0.043 53.959 54.000 -0.139 0.000 0.866 172 D CB 1.021 41.747 40.800 -0.123 0.000 1.101 172 D HN 0.602 nan 8.370 nan 0.000 0.476 173 S N 3.319 118.971 115.700 -0.081 0.000 2.547 173 S HA -0.095 4.379 4.470 0.008 0.000 0.235 173 S C 1.358 175.924 174.600 -0.057 0.000 0.980 173 S CA 0.575 58.739 58.200 -0.061 0.000 0.941 173 S CB 0.017 63.199 63.200 -0.031 0.000 0.763 173 S HN 0.466 nan 8.310 nan 0.000 0.532 174 K N 1.085 121.448 120.400 -0.061 0.000 2.211 174 K HA 0.015 4.339 4.320 0.008 0.000 0.201 174 K C 0.775 177.340 176.600 -0.058 0.000 1.052 174 K CA 1.296 57.552 56.287 -0.051 0.000 0.973 174 K CB 0.036 32.510 32.500 -0.044 0.000 0.766 174 K HN 0.634 nan 8.250 nan 0.000 0.466 175 D N -2.145 118.208 120.400 -0.077 0.000 2.516 175 D HA 0.069 4.714 4.640 0.008 0.000 0.241 175 D C -0.127 176.103 176.300 -0.117 0.000 1.246 175 D CA -0.142 53.810 54.000 -0.080 0.000 0.808 175 D CB 0.507 41.271 40.800 -0.061 0.000 1.147 175 D HN -0.166 nan 8.370 nan 0.000 0.527 176 S N -0.553 115.058 115.700 -0.149 0.000 3.476 176 S HA -0.180 4.295 4.470 0.008 0.000 0.309 176 S C 0.559 175.006 174.600 -0.255 0.000 1.222 176 S CA 1.221 59.293 58.200 -0.214 0.000 0.922 176 S CB -2.429 60.635 63.200 -0.227 0.000 1.023 176 S HN 0.886 nan 8.310 nan 0.000 0.591 177 T N -1.391 113.035 114.554 -0.214 0.000 2.936 177 T HA 0.751 5.106 4.350 0.008 0.000 0.282 177 T C -0.323 174.165 174.700 -0.353 0.000 1.003 177 T CA -0.656 61.343 62.100 -0.169 0.000 1.005 177 T CB 1.122 69.941 68.868 -0.081 0.000 1.097 177 T HN 0.155 nan 8.240 nan 0.000 0.532 178 Y N -0.350 119.794 120.300 -0.260 0.000 2.528 178 Y HA 0.641 5.196 4.550 0.009 0.000 0.335 178 Y C 0.612 176.140 175.900 -0.619 0.000 1.093 178 Y CA -0.717 57.171 58.100 -0.352 0.000 1.134 178 Y CB 2.451 40.749 38.460 -0.271 0.000 1.253 178 Y HN 0.757 nan 8.280 nan 0.000 0.478 179 S N 2.787 118.393 115.700 -0.158 0.000 2.570 179 S HA 0.747 5.221 4.470 0.008 0.000 0.286 179 S C -1.038 173.459 174.600 -0.173 0.000 1.099 179 S CA -0.980 57.150 58.200 -0.116 0.000 0.913 179 S CB 1.611 64.778 63.200 -0.056 0.000 1.085 179 S HN 0.627 nan 8.310 nan 0.000 0.480 180 M N 0.499 119.993 119.600 -0.177 0.000 2.501 180 M HA 0.771 5.256 4.480 0.008 0.000 0.293 180 M C -1.025 175.226 176.300 -0.081 0.000 1.192 180 M CA -0.484 54.528 55.300 -0.480 0.000 0.886 180 M CB 2.200 34.030 32.600 -1.283 0.000 1.710 180 M HN 0.453 nan 8.290 nan 0.000 0.457 181 S N 1.438 117.140 115.700 0.003 0.000 2.454 181 S HA 0.673 5.148 4.470 0.008 0.000 0.306 181 S C -1.193 173.488 174.600 0.135 0.000 1.100 181 S CA -0.465 57.861 58.200 0.211 0.000 1.087 181 S CB 1.562 64.950 63.200 0.313 0.000 1.019 181 S HN 0.781 nan 8.310 nan 0.000 0.480 182 S N 3.109 118.910 115.700 0.168 0.000 2.519 182 S HA 0.700 5.174 4.470 0.008 0.000 0.309 182 S C -1.074 173.752 174.600 0.376 0.000 1.100 182 S CA -0.405 57.969 58.200 0.291 0.000 1.059 182 S CB 1.102 64.496 63.200 0.323 0.000 1.008 182 S HN 0.762 nan 8.310 nan 0.000 0.478 183 T N 4.942 119.635 114.554 0.231 0.000 2.841 183 T HA 0.465 4.820 4.350 0.008 0.000 0.285 183 T C -1.297 173.286 174.700 -0.196 0.000 0.991 183 T CA -0.442 61.673 62.100 0.024 0.000 0.966 183 T CB 1.214 70.074 68.868 -0.014 0.000 0.962 183 T HN 0.468 nan 8.240 nan 0.000 0.438 184 L N 3.921 124.812 121.223 -0.552 0.000 2.280 184 L HA 0.548 4.893 4.340 0.008 0.000 0.287 184 L C -0.208 176.442 176.870 -0.366 0.000 1.023 184 L CA -0.004 54.460 54.840 -0.627 0.000 0.819 184 L CB 0.986 42.333 42.059 -1.187 0.000 1.212 184 L HN 0.604 nan 8.230 nan 0.000 0.420 185 T N 6.562 120.985 114.554 -0.219 0.000 2.744 185 T HA 0.609 4.964 4.350 0.008 0.000 0.291 185 T C 0.202 174.839 174.700 -0.105 0.000 0.957 185 T CA -0.210 61.803 62.100 -0.145 0.000 1.002 185 T CB 0.483 69.294 68.868 -0.095 0.000 0.919 185 T HN 0.455 nan 8.240 nan 0.000 0.468 186 L N 1.906 123.080 121.223 -0.082 0.000 2.343 186 L HA 0.724 5.069 4.340 0.008 0.000 0.264 186 L C 0.851 177.719 176.870 -0.003 0.000 1.050 186 L CA -1.327 53.503 54.840 -0.015 0.000 0.956 186 L CB 1.159 43.251 42.059 0.054 0.000 1.576 186 L HN 0.568 nan 8.230 nan 0.000 0.521 187 T N -3.871 110.709 114.554 0.043 0.000 2.952 187 T HA 0.249 4.604 4.350 0.008 0.000 0.286 187 T C 0.602 175.350 174.700 0.081 0.000 1.024 187 T CA -0.783 61.342 62.100 0.041 0.000 1.029 187 T CB 1.992 70.887 68.868 0.045 0.000 1.094 187 T HN 0.626 nan 8.240 nan 0.000 0.515 188 K N 0.664 121.100 120.400 0.060 0.000 2.074 188 K HA -0.222 4.102 4.320 0.008 0.000 0.209 188 K C 1.660 178.352 176.600 0.154 0.000 1.048 188 K CA 2.347 58.691 56.287 0.096 0.000 0.926 188 K CB -0.397 32.136 32.500 0.056 0.000 0.713 188 K HN 0.816 nan 8.250 nan 0.000 0.444 189 D N -0.227 120.238 120.400 0.109 0.000 2.149 189 D HA -0.205 4.439 4.640 0.008 0.000 0.201 189 D C 1.782 178.156 176.300 0.124 0.000 0.972 189 D CA 0.957 55.015 54.000 0.097 0.000 0.835 189 D CB -0.336 40.501 40.800 0.060 0.000 0.966 189 D HN 0.457 nan 8.370 nan 0.000 0.476 190 E N -0.329 119.966 120.200 0.157 0.000 2.072 190 E HA -0.214 4.141 4.350 0.008 0.000 0.191 190 E C 2.082 178.896 176.600 0.356 0.000 0.985 190 E CA 0.368 56.902 56.400 0.223 0.000 0.801 190 E CB -0.254 29.566 29.700 0.200 0.000 0.750 190 E HN 0.273 nan 8.360 nan 0.000 0.452 191 Y N 1.769 122.186 120.300 0.194 0.000 2.207 191 Y HA -0.184 4.370 4.550 0.008 0.000 0.287 191 Y C 1.599 177.656 175.900 0.262 0.000 1.156 191 Y CA 1.928 60.169 58.100 0.235 0.000 1.182 191 Y CB 0.036 38.532 38.460 0.060 0.000 0.979 191 Y HN 0.066 nan 8.280 nan 0.000 0.521 192 E N -0.513 119.749 120.200 0.104 0.000 2.481 192 E HA -0.047 4.307 4.350 0.008 0.000 0.195 192 E C 1.778 178.355 176.600 -0.037 0.000 1.047 192 E CA 0.111 56.501 56.400 -0.017 0.000 0.867 192 E CB 0.047 29.779 29.700 0.052 0.000 0.858 192 E HN 0.494 nan 8.360 nan 0.000 0.513 193 R N -0.162 120.321 120.500 -0.029 0.000 2.317 193 R HA 0.110 4.455 4.340 0.008 0.000 0.208 193 R C -0.014 176.029 176.300 -0.427 0.000 0.914 193 R CA 0.251 56.226 56.100 -0.208 0.000 1.060 193 R CB 0.281 30.427 30.300 -0.257 0.000 1.015 193 R HN 0.161 nan 8.270 nan 0.000 0.498 194 H N -2.118 116.925 119.070 -0.045 0.000 2.771 194 H HA 0.228 4.789 4.556 0.008 0.000 0.367 194 H C 0.201 175.464 175.328 -0.110 0.000 1.172 194 H CA -0.753 55.229 56.048 -0.111 0.000 1.186 194 H CB 1.687 31.334 29.762 -0.192 0.000 1.790 194 H HN -0.211 nan 8.280 nan 0.000 0.556 195 N N -0.391 118.279 118.700 -0.049 0.000 2.646 195 N HA -0.003 4.741 4.740 0.008 0.000 0.214 195 N C -0.408 175.056 175.510 -0.077 0.000 1.042 195 N CA 0.481 53.514 53.050 -0.028 0.000 0.925 195 N CB 0.559 39.026 38.487 -0.034 0.000 1.383 195 N HN 0.500 nan 8.380 nan 0.000 0.439 196 S N -0.433 115.114 115.700 -0.254 0.000 2.499 196 S HA 0.430 4.905 4.470 0.008 0.000 0.279 196 S C -1.183 173.051 174.600 -0.610 0.000 1.219 196 S CA -0.553 57.474 58.200 -0.288 0.000 1.062 196 S CB 0.582 63.671 63.200 -0.185 0.000 0.978 196 S HN 0.223 nan 8.310 nan 0.000 0.489 197 Y N 0.910 120.932 120.300 -0.464 0.000 2.326 197 Y HA 0.476 5.030 4.550 0.008 0.000 0.329 197 Y C 0.182 175.919 175.900 -0.271 0.000 0.973 197 Y CA -0.623 57.223 58.100 -0.423 0.000 1.162 197 Y CB 2.444 40.428 38.460 -0.795 0.000 1.147 197 Y HN 0.705 nan 8.280 nan 0.000 0.456 198 T N 2.580 117.161 114.554 0.046 0.000 2.848 198 T HA 0.288 4.642 4.350 0.008 0.000 0.285 198 T C -1.277 173.357 174.700 -0.110 0.000 0.995 198 T CA -0.547 61.539 62.100 -0.024 0.000 0.970 198 T CB 1.138 69.968 68.868 -0.063 0.000 0.976 198 T HN 0.709 nan 8.240 nan 0.000 0.441 199 c N 4.218 122.653 118.600 -0.274 0.000 2.264 199 c HA 0.607 5.182 4.570 0.008 0.000 0.324 199 c C 0.018 173.911 174.090 -0.328 0.000 1.267 199 c CA -0.487 55.503 56.329 -0.565 0.000 1.618 199 c CB -0.763 41.335 42.510 -0.687 0.000 2.278 199 c HN 0.974 nan 8.230 nan 0.000 0.499 200 E N 4.373 124.394 120.200 -0.298 0.000 2.165 200 E HA 0.641 4.996 4.350 0.008 0.000 0.266 200 E C -0.930 175.562 176.600 -0.181 0.000 0.889 200 E CA -0.236 56.052 56.400 -0.186 0.000 0.756 200 E CB 1.648 31.273 29.700 -0.125 0.000 1.131 200 E HN 0.879 nan 8.360 nan 0.000 0.411 201 A N 3.636 126.364 122.820 -0.155 0.000 2.318 201 A HA 0.531 4.855 4.320 0.008 0.000 0.324 201 A C -0.509 177.025 177.584 -0.083 0.000 1.170 201 A CA -0.586 51.365 52.037 -0.143 0.000 0.810 201 A CB 1.540 20.424 19.000 -0.193 0.000 1.198 201 A HN 0.538 nan 8.150 nan 0.000 0.484 202 T N 3.205 117.727 114.554 -0.053 0.000 2.758 202 T HA 0.520 4.875 4.350 0.008 0.000 0.285 202 T C -0.627 174.096 174.700 0.039 0.000 0.981 202 T CA -0.009 62.083 62.100 -0.014 0.000 0.965 202 T CB 0.193 69.049 68.868 -0.020 0.000 0.927 202 T HN 0.681 nan 8.240 nan 0.000 0.448 203 H N 2.150 121.180 119.070 -0.067 0.000 2.930 203 H HA 0.230 4.791 4.556 0.008 0.000 0.371 203 H C 0.632 175.950 175.328 -0.017 0.000 1.169 203 H CA -0.729 55.288 56.048 -0.052 0.000 1.157 203 H CB 1.843 31.557 29.762 -0.081 0.000 1.789 203 H HN 0.661 nan 8.280 nan 0.000 0.547 204 K N 0.804 120.962 120.400 -0.403 0.000 2.519 204 K HA -0.079 4.245 4.320 0.008 0.000 0.196 204 K C 0.946 177.523 176.600 -0.038 0.000 1.041 204 K CA 1.787 57.958 56.287 -0.193 0.000 0.954 204 K CB -0.043 32.322 32.500 -0.225 0.000 0.774 204 K HN 0.450 nan 8.250 nan 0.000 0.480 205 T N -2.561 112.061 114.554 0.113 0.000 3.055 205 T HA 0.011 4.366 4.350 0.008 0.000 0.265 205 T C 0.792 175.557 174.700 0.108 0.000 1.111 205 T CA 0.046 62.252 62.100 0.177 0.000 1.118 205 T CB 0.199 69.251 68.868 0.306 0.000 0.909 205 T HN 0.139 nan 8.240 nan 0.000 0.501 206 S N 0.498 116.250 115.700 0.086 0.000 2.536 206 S HA 0.481 4.956 4.470 0.008 0.000 0.287 206 S C 1.176 175.790 174.600 0.024 0.000 1.101 206 S CA -0.222 58.007 58.200 0.048 0.000 0.950 206 S CB 1.846 65.071 63.200 0.043 0.000 1.056 206 S HN 0.410 nan 8.310 nan 0.000 0.481 207 T N 0.651 115.213 114.554 0.014 0.000 2.896 207 T HA 0.077 4.432 4.350 0.008 0.000 0.263 207 T C 0.947 175.647 174.700 -0.000 0.000 1.050 207 T CA 0.867 62.970 62.100 0.005 0.000 1.140 207 T CB -0.513 68.358 68.868 0.004 0.000 0.877 207 T HN 0.686 nan 8.240 nan 0.000 0.457 208 S N 2.176 117.876 115.700 0.001 0.000 2.578 208 S HA 0.606 5.081 4.470 0.008 0.000 0.283 208 S C -3.028 171.567 174.600 -0.009 0.000 1.195 208 S CA -1.730 56.467 58.200 -0.006 0.000 1.050 208 S CB 1.033 64.229 63.200 -0.007 0.000 1.012 208 S HN 0.075 nan 8.310 nan 0.000 0.511 209 P HA 0.213 nan 4.420 nan 0.000 0.268 209 P C -0.685 176.594 177.300 -0.036 0.000 1.205 209 P CA -0.174 62.909 63.100 -0.029 0.000 0.771 209 P CB 0.204 31.881 31.700 -0.039 0.000 0.858 210 I N 2.613 123.154 120.570 -0.047 0.000 2.379 210 I HA 0.158 4.333 4.170 0.008 0.000 0.290 210 I C 0.396 176.466 176.117 -0.078 0.000 1.063 210 I CA -0.303 60.964 61.300 -0.056 0.000 1.351 210 I CB 0.688 38.648 38.000 -0.067 0.000 1.410 210 I HN 0.073 nan 8.210 nan 0.000 0.505 211 V N 7.657 127.532 119.914 -0.064 0.000 2.409 211 V HA 0.501 4.625 4.120 0.008 0.000 0.291 211 V C -0.640 175.417 176.094 -0.063 0.000 1.020 211 V CA -0.427 61.829 62.300 -0.074 0.000 0.848 211 V CB 1.629 33.417 31.823 -0.058 0.000 0.990 211 V HN 0.578 nan 8.190 nan 0.000 0.430 212 K N 3.852 124.204 120.400 -0.079 0.000 2.270 212 K HA 0.812 5.137 4.320 0.008 0.000 0.255 212 K C -0.765 175.826 176.600 -0.015 0.000 0.936 212 K CA -0.125 56.134 56.287 -0.046 0.000 0.809 212 K CB 1.898 34.359 32.500 -0.066 0.000 1.131 212 K HN 0.807 nan 8.250 nan 0.000 0.427 213 S N 2.520 118.246 115.700 0.044 0.000 2.537 213 S HA 0.811 5.286 4.470 0.008 0.000 0.270 213 S C -1.849 172.857 174.600 0.176 0.000 1.142 213 S CA -0.832 57.400 58.200 0.054 0.000 0.870 213 S CB 0.334 63.531 63.200 -0.007 0.000 1.112 213 S HN 0.422 nan 8.310 nan 0.000 0.466 214 F N 1.457 121.475 119.950 0.114 0.000 2.613 214 F HA 0.744 5.276 4.527 0.008 0.000 0.310 214 F C -0.961 174.936 175.800 0.162 0.000 1.085 214 F CA -0.988 57.080 58.000 0.113 0.000 0.945 214 F CB 1.118 40.180 39.000 0.102 0.000 1.298 214 F HN 0.373 nan 8.300 nan 0.000 0.455 215 N N 2.354 121.228 118.700 0.290 0.000 2.392 215 N HA 0.353 5.097 4.740 0.008 0.000 0.283 215 N C 0.641 176.337 175.510 0.310 0.000 1.003 215 N CA -0.670 52.494 53.050 0.191 0.000 0.892 215 N CB 2.286 40.834 38.487 0.101 0.000 1.193 215 N HN 0.710 nan 8.380 nan 0.000 0.487 216 R N 1.196 121.871 120.500 0.293 0.000 2.119 216 R HA -0.170 4.175 4.340 0.008 0.000 0.246 216 R C 0.682 177.068 176.300 0.142 0.000 1.146 216 R CA 1.515 57.756 56.100 0.235 0.000 0.962 216 R CB -0.143 30.195 30.300 0.063 0.000 0.863 216 R HN 0.605 nan 8.270 nan 0.000 0.442 217 N N 0.686 119.444 118.700 0.096 0.000 2.466 217 N HA -0.086 4.658 4.740 0.008 0.000 0.211 217 N C -0.021 175.529 175.510 0.068 0.000 1.256 217 N CA 0.626 53.714 53.050 0.063 0.000 0.840 217 N CB 0.152 38.661 38.487 0.037 0.000 1.079 217 N HN 0.409 nan 8.380 nan 0.000 0.466 218 E N -1.388 118.869 120.200 0.095 0.000 2.633 218 E HA 0.171 4.526 4.350 0.008 0.000 0.222 218 E C -0.210 176.435 176.600 0.075 0.000 0.899 218 E CA -0.336 56.112 56.400 0.081 0.000 1.292 218 E CB 0.325 30.081 29.700 0.092 0.000 1.257 218 E HN 0.209 nan 8.360 nan 0.000 0.626 219 C N 0.000 119.353 119.300 0.089 0.000 2.653 219 C HA 0.000 4.465 4.460 0.008 0.000 0.325 219 C CA 0.000 59.050 59.018 0.052 0.000 1.963 219 C CB 0.000 27.770 27.740 0.049 0.000 2.134 219 C HN 0.000 nan 8.230 nan 0.000 0.568