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 2cgr_1_L DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQSPLS LPVSLGDQAS IScRPSQSLV HSNGNTYLHW YLQKPGQSPK DATA SEQUENCE LLIYRVSNRF SGVPDRFSGS GSGTAFTLKI SRVEAEDLGV YFcSQGTHVP DATA SEQUENCE YTFGGGTKLE LKRADAAPTV 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.586 176.600 -0.024 0.000 1.382 1 E CA 0.000 56.379 56.400 -0.036 0.000 0.976 1 E CB 0.000 29.686 29.700 -0.024 0.000 0.812 2 L N 4.097 125.316 121.223 -0.007 0.000 2.500 2 L HA 0.199 4.532 4.340 -0.011 0.000 0.272 2 L C -0.463 176.418 176.870 0.018 0.000 1.149 2 L CA 0.521 55.372 54.840 0.019 0.000 0.897 2 L CB 0.759 42.865 42.059 0.078 0.000 1.178 2 L HN 0.319 nan 8.230 nan 0.000 0.473 3 V N 6.515 126.441 119.914 0.021 0.000 2.427 3 V HA 0.415 4.528 4.120 -0.011 0.000 0.286 3 V C 0.404 176.519 176.094 0.035 0.000 1.034 3 V CA -0.738 61.580 62.300 0.029 0.000 0.893 3 V CB 1.794 33.633 31.823 0.028 0.000 0.982 3 V HN 0.609 nan 8.190 nan 0.000 0.452 4 M N 4.199 123.821 119.600 0.038 0.000 2.205 4 M HA 0.406 4.880 4.480 -0.011 0.000 0.344 4 M C -0.080 176.258 176.300 0.062 0.000 1.085 4 M CA -0.270 55.051 55.300 0.035 0.000 1.001 4 M CB 1.299 33.900 32.600 0.002 0.000 1.626 4 M HN 0.728 nan 8.290 nan 0.000 0.442 5 T N 2.993 117.589 114.554 0.071 0.000 2.833 5 T HA 0.570 4.913 4.350 -0.011 0.000 0.297 5 T C -0.556 174.204 174.700 0.100 0.000 1.015 5 T CA -0.631 61.518 62.100 0.082 0.000 0.963 5 T CB 1.013 69.922 68.868 0.069 0.000 0.955 5 T HN 0.687 nan 8.240 nan 0.000 0.449 6 Q N 2.474 122.342 119.800 0.113 0.000 2.214 6 Q HA 0.750 5.083 4.340 -0.011 0.000 0.251 6 Q C -0.763 175.308 176.000 0.118 0.000 0.936 6 Q CA -1.024 54.864 55.803 0.140 0.000 0.894 6 Q CB 2.038 30.877 28.738 0.168 0.000 1.252 6 Q HN 0.744 nan 8.270 nan 0.000 0.448 7 S N 1.495 117.270 115.700 0.124 0.000 2.548 7 S HA 0.451 4.914 4.470 -0.011 0.000 0.278 7 S C -2.664 171.991 174.600 0.092 0.000 1.150 7 S CA -0.887 57.367 58.200 0.091 0.000 0.907 7 S CB 1.905 65.150 63.200 0.075 0.000 1.108 7 S HN 0.469 nan 8.310 nan 0.000 0.459 8 P HA 0.382 nan 4.420 nan 0.000 0.278 8 P C 0.089 177.423 177.300 0.056 0.000 1.266 8 P CA -0.589 62.541 63.100 0.051 0.000 0.807 8 P CB 0.675 32.394 31.700 0.032 0.000 1.094 9 L N -0.871 120.379 121.223 0.045 0.000 2.446 9 L HA 0.168 4.501 4.340 -0.011 0.000 0.219 9 L C 0.974 177.864 176.870 0.032 0.000 1.116 9 L CA 1.260 56.125 54.840 0.042 0.000 0.844 9 L CB -0.845 41.236 42.059 0.037 0.000 0.970 9 L HN 0.330 nan 8.230 nan 0.000 0.457 10 S N 0.307 116.025 115.700 0.030 0.000 2.557 10 S HA 0.596 5.059 4.470 -0.011 0.000 0.291 10 S C -0.954 173.663 174.600 0.027 0.000 1.116 10 S CA -0.360 57.858 58.200 0.030 0.000 0.992 10 S CB 2.600 65.814 63.200 0.023 0.000 1.028 10 S HN 0.038 nan 8.310 nan 0.000 0.484 11 L N 6.099 127.339 121.223 0.028 0.000 2.485 11 L HA 0.583 4.916 4.340 -0.011 0.000 0.260 11 L C -2.820 174.063 176.870 0.021 0.000 0.998 11 L CA -1.566 53.280 54.840 0.010 0.000 0.883 11 L CB 1.813 43.857 42.059 -0.024 0.000 1.196 11 L HN 0.299 nan 8.230 nan 0.000 0.443 12 P HA 0.470 nan 4.420 nan 0.000 0.301 12 P C -1.304 176.014 177.300 0.031 0.000 1.348 12 P CA -0.338 62.798 63.100 0.060 0.000 0.826 12 P CB 1.865 33.622 31.700 0.095 0.000 0.945 13 V N 0.163 120.085 119.914 0.013 0.000 3.049 13 V HA 0.583 4.696 4.120 -0.011 0.000 0.309 13 V C -0.078 176.004 176.094 -0.020 0.000 1.148 13 V CA -0.921 61.373 62.300 -0.010 0.000 0.990 13 V CB 1.713 33.513 31.823 -0.039 0.000 1.039 13 V HN 0.378 nan 8.190 nan 0.000 0.430 14 S N 2.907 118.592 115.700 -0.025 0.000 2.592 14 S HA 0.615 5.078 4.470 -0.011 0.000 0.271 14 S C -0.139 174.434 174.600 -0.046 0.000 1.326 14 S CA -0.425 57.753 58.200 -0.037 0.000 1.024 14 S CB 0.807 63.989 63.200 -0.029 0.000 0.921 14 S HN 0.646 nan 8.310 nan 0.000 0.527 15 L N 2.296 123.488 121.223 -0.052 0.000 2.525 15 L HA 0.282 4.615 4.340 -0.011 0.000 0.278 15 L C 1.616 178.457 176.870 -0.048 0.000 1.218 15 L CA 1.575 56.384 54.840 -0.050 0.000 0.878 15 L CB -0.773 41.257 42.059 -0.049 0.000 1.127 15 L HN 1.025 nan 8.230 nan 0.000 0.492 16 G N 1.193 109.960 108.800 -0.054 0.000 2.176 16 G HA2 -0.240 3.713 3.960 -0.011 0.000 0.253 16 G HA3 -0.240 3.713 3.960 -0.011 0.000 0.253 16 G C 0.318 175.183 174.900 -0.059 0.000 0.979 16 G CA 0.177 45.244 45.100 -0.054 0.000 0.641 16 G HN 0.568 nan 8.290 nan 0.000 0.530 17 D N -0.236 120.126 120.400 -0.062 0.000 2.506 17 D HA 0.539 5.172 4.640 -0.011 0.000 0.272 17 D C 0.479 176.727 176.300 -0.086 0.000 1.214 17 D CA -0.177 53.785 54.000 -0.063 0.000 1.067 17 D CB 0.539 41.307 40.800 -0.052 0.000 1.117 17 D HN 0.297 nan 8.370 nan 0.000 0.578 18 Q N -0.024 119.726 119.800 -0.083 0.000 2.274 18 Q HA 0.633 4.966 4.340 -0.011 0.000 0.260 18 Q C -1.614 174.322 176.000 -0.106 0.000 0.974 18 Q CA -0.813 54.927 55.803 -0.104 0.000 0.876 18 Q CB 1.689 30.374 28.738 -0.088 0.000 1.297 18 Q HN 0.454 nan 8.270 nan 0.000 0.446 19 A N 2.228 124.963 122.820 -0.141 0.000 2.354 19 A HA 0.775 5.088 4.320 -0.011 0.000 0.321 19 A C -1.107 176.388 177.584 -0.147 0.000 1.125 19 A CA -0.536 51.415 52.037 -0.143 0.000 0.799 19 A CB 2.175 21.059 19.000 -0.193 0.000 1.293 19 A HN 0.579 nan 8.150 nan 0.000 0.452 20 S N 0.191 115.819 115.700 -0.120 0.000 2.603 20 S HA 0.611 5.074 4.470 -0.011 0.000 0.274 20 S C -1.289 173.270 174.600 -0.069 0.000 1.168 20 S CA -0.396 57.743 58.200 -0.102 0.000 0.963 20 S CB 0.356 63.519 63.200 -0.062 0.000 1.078 20 S HN 0.536 nan 8.310 nan 0.000 0.477 21 I N 2.647 123.175 120.570 -0.071 0.000 2.474 21 I HA 0.477 4.640 4.170 -0.011 0.000 0.294 21 I C 0.058 176.282 176.117 0.178 0.000 1.005 21 I CA -0.569 60.757 61.300 0.044 0.000 1.113 21 I CB 2.244 40.266 38.000 0.036 0.000 1.289 21 I HN 0.420 nan 8.210 nan 0.000 0.436 22 S N 4.219 120.057 115.700 0.230 0.000 2.454 22 S HA 0.500 4.963 4.470 -0.011 0.000 0.306 22 S C -1.129 173.658 174.600 0.312 0.000 1.100 22 S CA -0.464 57.892 58.200 0.259 0.000 1.087 22 S CB 1.313 64.603 63.200 0.148 0.000 1.019 22 S HN 0.717 nan 8.310 nan 0.000 0.480 23 c N 6.087 124.897 118.600 0.350 0.000 2.431 23 c HA 0.679 5.243 4.570 -0.011 0.000 0.321 23 c C -1.007 173.228 174.090 0.241 0.000 1.202 23 c CA -0.665 55.804 56.329 0.235 0.000 1.398 23 c CB 0.124 42.682 42.510 0.080 0.000 2.047 23 c HN 0.945 nan 8.230 nan 0.000 0.465 24 R N 6.198 126.798 120.500 0.168 0.000 2.451 24 R HA 0.487 4.821 4.340 -0.011 0.000 0.307 24 R C -2.710 173.670 176.300 0.133 0.000 0.965 24 R CA -1.276 54.923 56.100 0.166 0.000 0.865 24 R CB 2.288 32.654 30.300 0.109 0.000 1.174 24 R HN 0.615 nan 8.270 nan 0.000 0.455 25 P HA 0.083 nan 4.420 nan 0.000 0.278 25 P C 0.238 177.592 177.300 0.090 0.000 1.266 25 P CA -0.420 62.746 63.100 0.109 0.000 0.807 25 P CB 1.154 32.932 31.700 0.130 0.000 1.094 26 S N -1.292 114.445 115.700 0.062 0.000 2.535 26 S HA 0.117 4.580 4.470 -0.011 0.000 0.214 26 S C 0.580 175.199 174.600 0.030 0.000 0.980 26 S CA 0.004 58.228 58.200 0.040 0.000 0.907 26 S CB -0.168 63.045 63.200 0.022 0.000 0.790 26 S HN 0.503 nan 8.310 nan 0.000 0.510 27 Q N 0.221 120.049 119.800 0.047 0.000 2.615 27 Q HA 0.505 4.838 4.340 -0.011 0.000 0.298 27 Q C -1.209 174.854 176.000 0.105 0.000 1.023 27 Q CA -0.748 55.075 55.803 0.034 0.000 0.768 27 Q CB 1.776 30.483 28.738 -0.052 0.000 1.500 27 Q HN 0.185 nan 8.270 nan 0.000 0.441 28 S N 0.208 115.977 115.700 0.115 0.000 2.564 28 S HA 0.136 4.599 4.470 -0.011 0.000 0.278 28 S C 0.253 174.998 174.600 0.242 0.000 1.333 28 S CA -0.249 58.045 58.200 0.157 0.000 1.048 28 S CB 0.242 63.512 63.200 0.117 0.000 0.900 28 S HN 0.431 nan 8.310 nan 0.000 0.505 29 L N 5.561 126.892 121.223 0.179 0.000 2.628 29 L HA 0.346 4.679 4.340 -0.011 0.000 0.229 29 L C 0.027 176.895 176.870 -0.003 0.000 1.137 29 L CA 0.431 55.313 54.840 0.071 0.000 0.909 29 L CB -0.221 41.803 42.059 -0.060 0.000 1.137 29 L HN 0.472 nan 8.230 nan 0.000 0.470 30 V N 0.919 120.867 119.914 0.056 0.000 2.479 30 V HA -0.000 4.113 4.120 -0.011 0.000 0.281 30 V C 0.834 176.961 176.094 0.054 0.000 1.031 30 V CA -0.392 61.926 62.300 0.029 0.000 1.038 30 V CB 0.151 32.000 31.823 0.044 0.000 0.981 30 V HN 0.276 nan 8.190 nan 0.000 0.478 31 H N 3.522 122.557 119.070 -0.059 0.000 2.603 31 H HA 0.130 4.680 4.556 -0.011 0.000 0.370 31 H C 1.303 176.656 175.328 0.041 0.000 1.225 31 H CA 0.329 56.388 56.048 0.019 0.000 1.410 31 H CB 1.438 31.282 29.762 0.137 0.000 1.495 31 H HN 0.698 nan 8.280 nan 0.000 0.602 32 S N 1.547 117.118 115.700 -0.213 0.000 2.419 32 S HA -0.234 4.230 4.470 -0.011 0.000 0.235 32 S C 1.476 176.153 174.600 0.129 0.000 1.019 32 S CA 1.393 59.566 58.200 -0.043 0.000 0.982 32 S CB -0.233 62.902 63.200 -0.109 0.000 0.789 32 S HN 0.748 nan 8.310 nan 0.000 0.490 33 N N 0.881 119.800 118.700 0.365 0.000 2.398 33 N HA 0.184 4.918 4.740 -0.011 0.000 0.188 33 N C 1.083 176.677 175.510 0.140 0.000 1.122 33 N CA 0.859 54.062 53.050 0.254 0.000 0.866 33 N CB -0.311 38.346 38.487 0.282 0.000 0.970 33 N HN 0.403 nan 8.380 nan 0.000 0.462 34 G N -0.745 108.124 108.800 0.115 0.000 2.241 34 G HA2 -0.285 3.669 3.960 -0.011 0.000 0.244 34 G HA3 -0.285 3.669 3.960 -0.011 0.000 0.244 34 G C -0.149 174.729 174.900 -0.038 0.000 0.998 34 G CA 0.038 45.160 45.100 0.036 0.000 0.621 34 G HN 0.488 nan 8.290 nan 0.000 0.519 35 N N 0.771 119.398 118.700 -0.121 0.000 2.493 35 N HA 0.536 5.269 4.740 -0.011 0.000 0.275 35 N C -0.363 174.828 175.510 -0.532 0.000 1.186 35 N CA 0.346 53.188 53.050 -0.347 0.000 0.978 35 N CB 1.078 39.261 38.487 -0.506 0.000 1.184 35 N HN 0.123 nan 8.380 nan 0.000 0.487 36 T N 2.265 116.529 114.554 -0.484 0.000 2.801 36 T HA 0.236 4.579 4.350 -0.011 0.000 0.306 36 T C -0.279 174.099 174.700 -0.537 0.000 1.020 36 T CA -0.270 61.595 62.100 -0.391 0.000 0.948 36 T CB -0.285 68.495 68.868 -0.146 0.000 0.962 36 T HN 0.224 nan 8.240 nan 0.000 0.465 37 Y N 3.372 123.541 120.300 -0.219 0.000 2.735 37 Y HA 0.395 4.938 4.550 -0.012 0.000 0.354 37 Y C 0.165 175.629 175.900 -0.726 0.000 1.288 37 Y CA -1.134 56.730 58.100 -0.393 0.000 1.836 37 Y CB -0.333 37.956 38.460 -0.284 0.000 1.920 37 Y HN 0.484 nan 8.280 nan 0.000 0.438 38 L N 3.480 124.334 121.223 -0.614 0.000 2.280 38 L HA 0.508 4.841 4.340 -0.011 0.000 0.287 38 L C -0.780 175.757 176.870 -0.555 0.000 1.023 38 L CA -0.239 54.192 54.840 -0.682 0.000 0.819 38 L CB 0.287 41.840 42.059 -0.844 0.000 1.212 38 L HN 0.339 nan 8.230 nan 0.000 0.420 39 H N 2.720 121.671 119.070 -0.199 0.000 2.710 39 H HA 0.438 4.987 4.556 -0.012 0.000 0.361 39 H C -1.570 173.641 175.328 -0.194 0.000 1.175 39 H CA -0.670 55.310 56.048 -0.114 0.000 1.206 39 H CB 1.215 30.921 29.762 -0.094 0.000 1.750 39 H HN 0.597 nan 8.280 nan 0.000 0.553 40 W N 0.813 122.131 121.300 0.030 0.000 2.739 40 W HA 0.413 5.069 4.660 -0.006 0.000 0.331 40 W C -1.048 175.384 176.519 -0.146 0.000 1.049 40 W CA -0.477 56.930 57.345 0.103 0.000 1.234 40 W CB 1.057 30.605 29.460 0.146 0.000 1.404 40 W HN 0.371 nan 8.180 nan 0.000 0.477 41 Y N 2.346 122.897 120.300 0.418 0.000 2.549 41 Y HA 0.729 5.272 4.550 -0.011 0.000 0.339 41 Y C -0.335 175.683 175.900 0.197 0.000 1.053 41 Y CA -1.445 56.815 58.100 0.266 0.000 1.105 41 Y CB 1.762 40.386 38.460 0.275 0.000 1.258 41 Y HN 0.176 nan 8.280 nan 0.000 0.478 42 L N 1.922 123.247 121.223 0.170 0.000 2.408 42 L HA 0.507 4.840 4.340 -0.011 0.000 0.268 42 L C -1.338 175.547 176.870 0.025 0.000 0.986 42 L CA -0.676 54.083 54.840 -0.135 0.000 0.820 42 L CB 2.189 44.041 42.059 -0.346 0.000 1.303 42 L HN 0.727 nan 8.230 nan 0.000 0.411 43 Q N 4.846 124.658 119.800 0.020 0.000 2.454 43 Q HA 0.273 4.606 4.340 -0.011 0.000 0.255 43 Q C -0.999 175.015 176.000 0.023 0.000 1.034 43 Q CA -0.792 55.060 55.803 0.080 0.000 0.736 43 Q CB 1.155 30.009 28.738 0.194 0.000 1.210 43 Q HN 0.417 nan 8.270 nan 0.000 0.500 44 K N 3.296 123.702 120.400 0.010 0.000 2.355 44 K HA 0.207 4.520 4.320 -0.011 0.000 0.270 44 K C -2.447 174.173 176.600 0.032 0.000 1.003 44 K CA -1.625 54.672 56.287 0.017 0.000 0.957 44 K CB 0.258 32.768 32.500 0.018 0.000 0.939 44 K HN 0.481 nan 8.250 nan 0.000 0.482 45 P HA -0.003 nan 4.420 nan 0.000 0.264 45 P C 0.550 177.870 177.300 0.033 0.000 1.193 45 P CA 0.656 63.780 63.100 0.040 0.000 0.763 45 P CB 0.404 32.129 31.700 0.041 0.000 0.810 46 G N 1.552 110.372 108.800 0.034 0.000 2.175 46 G HA2 -0.205 3.748 3.960 -0.011 0.000 0.244 46 G HA3 -0.205 3.748 3.960 -0.011 0.000 0.244 46 G C 0.066 174.979 174.900 0.022 0.000 0.982 46 G CA -0.218 44.898 45.100 0.026 0.000 0.641 46 G HN 0.576 nan 8.290 nan 0.000 0.527 47 Q N -0.155 119.661 119.800 0.026 0.000 2.814 47 Q HA 0.704 5.038 4.340 -0.011 0.000 0.283 47 Q C -0.028 175.986 176.000 0.024 0.000 1.071 47 Q CA -0.355 55.462 55.803 0.023 0.000 0.849 47 Q CB 1.427 30.179 28.738 0.024 0.000 1.437 47 Q HN 0.383 nan 8.270 nan 0.000 0.492 48 S N 0.647 116.358 115.700 0.019 0.000 2.652 48 S HA 0.495 4.958 4.470 -0.011 0.000 0.270 48 S C -2.379 172.242 174.600 0.035 0.000 1.243 48 S CA -1.152 57.054 58.200 0.011 0.000 0.999 48 S CB 0.346 63.547 63.200 0.000 0.000 0.973 48 S HN 0.294 nan 8.310 nan 0.000 0.544 49 P HA 0.454 nan 4.420 nan 0.000 0.272 49 P C -0.791 176.593 177.300 0.141 0.000 1.240 49 P CA -0.398 62.764 63.100 0.104 0.000 0.791 49 P CB 0.381 32.105 31.700 0.040 0.000 0.978 50 K N 1.192 121.709 120.400 0.195 0.000 2.507 50 K HA 0.415 4.728 4.320 -0.011 0.000 0.251 50 K C -1.453 175.197 176.600 0.084 0.000 0.943 50 K CA -0.994 55.378 56.287 0.141 0.000 0.794 50 K CB 0.679 33.224 32.500 0.074 0.000 1.188 50 K HN 0.237 nan 8.250 nan 0.000 0.428 51 L N 5.183 126.360 121.223 -0.077 0.000 2.584 51 L HA 0.057 4.390 4.340 -0.011 0.000 0.272 51 L C 0.171 176.921 176.870 -0.201 0.000 1.195 51 L CA 0.867 55.425 54.840 -0.471 0.000 0.920 51 L CB 0.006 41.584 42.059 -0.801 0.000 1.173 51 L HN 0.866 nan 8.230 nan 0.000 0.489 52 L N 5.029 126.141 121.223 -0.185 0.000 2.435 52 L HA 0.362 4.696 4.340 -0.011 0.000 0.195 52 L C 0.182 177.086 176.870 0.056 0.000 1.072 52 L CA 0.192 54.999 54.840 -0.055 0.000 0.833 52 L CB 0.433 42.450 42.059 -0.070 0.000 1.081 52 L HN 0.510 nan 8.230 nan 0.000 0.485 53 I N -0.449 120.177 120.570 0.094 0.000 2.569 53 I HA 0.200 4.363 4.170 -0.011 0.000 0.290 53 I C -1.361 174.893 176.117 0.229 0.000 1.088 53 I CA -0.835 60.568 61.300 0.170 0.000 1.047 53 I CB 2.159 40.272 38.000 0.189 0.000 1.237 53 I HN -0.012 nan 8.210 nan 0.000 0.421 54 Y N 3.046 123.407 120.300 0.102 0.000 2.509 54 Y HA 0.670 5.214 4.550 -0.011 0.000 0.341 54 Y C 0.349 176.393 175.900 0.240 0.000 1.038 54 Y CA -1.969 56.236 58.100 0.175 0.000 1.089 54 Y CB 0.884 39.296 38.460 -0.080 0.000 1.241 54 Y HN 0.511 nan 8.280 nan 0.000 0.468 55 R N 2.084 122.822 120.500 0.396 0.000 3.188 55 R HA -0.218 4.115 4.340 -0.011 0.000 0.247 55 R C 0.145 176.458 176.300 0.021 0.000 0.918 55 R CA 0.791 56.960 56.100 0.115 0.000 0.629 55 R CB -1.760 28.605 30.300 0.107 0.000 1.087 55 R HN 0.942 nan 8.270 nan 0.000 0.462 56 V N -3.421 116.532 119.914 0.064 0.000 0.489 56 V HA -0.477 3.637 4.120 -0.011 0.000 0.092 56 V C 1.290 177.487 176.094 0.172 0.000 2.367 56 V CA 2.635 65.031 62.300 0.159 0.000 3.630 56 V CB -1.378 30.545 31.823 0.168 0.000 0.914 56 V HN 0.798 nan 8.190 nan 0.000 0.957 57 S N -1.352 114.374 115.700 0.043 0.000 2.787 57 S HA 0.302 4.766 4.470 -0.011 0.000 0.255 57 S C 0.008 174.549 174.600 -0.097 0.000 1.051 57 S CA 0.294 58.496 58.200 0.003 0.000 1.124 57 S CB 0.084 63.294 63.200 0.015 0.000 1.104 57 S HN 0.738 nan 8.310 nan 0.000 0.623 58 N N 2.504 121.038 118.700 -0.277 0.000 2.411 58 N HA 0.304 5.038 4.740 -0.011 0.000 0.259 58 N C -0.495 174.777 175.510 -0.396 0.000 1.103 58 N CA -0.279 52.464 53.050 -0.511 0.000 0.954 58 N CB 0.532 38.318 38.487 -1.169 0.000 1.085 58 N HN 0.218 nan 8.380 nan 0.000 0.485 59 R N 1.993 122.438 120.500 -0.091 0.000 2.401 59 R HA 0.123 4.456 4.340 -0.011 0.000 0.299 59 R C -0.038 176.447 176.300 0.309 0.000 1.064 59 R CA -0.282 55.873 56.100 0.091 0.000 1.000 59 R CB 0.272 30.616 30.300 0.073 0.000 0.973 59 R HN 0.439 nan 8.270 nan 0.000 0.438 60 F N 0.996 121.066 119.950 0.200 0.000 2.331 60 F HA 0.071 4.590 4.527 -0.012 0.000 0.293 60 F C 0.494 176.340 175.800 0.075 0.000 1.277 60 F CA -0.296 57.824 58.000 0.201 0.000 1.204 60 F CB 0.701 39.742 39.000 0.068 0.000 1.374 60 F HN 0.344 nan 8.300 nan 0.000 0.520 61 S N 0.799 116.019 115.700 -0.800 0.000 2.516 61 S HA 0.403 4.866 4.470 -0.011 0.000 0.282 61 S C 0.704 175.143 174.600 -0.269 0.000 1.286 61 S CA 0.396 58.273 58.200 -0.537 0.000 1.066 61 S CB 0.100 62.852 63.200 -0.746 0.000 0.884 61 S HN 1.212 nan 8.310 nan 0.000 0.491 62 G N 1.864 110.583 108.800 -0.135 0.000 2.157 62 G HA2 -0.227 3.726 3.960 -0.011 0.000 0.248 62 G HA3 -0.227 3.726 3.960 -0.011 0.000 0.248 62 G C -0.016 174.866 174.900 -0.030 0.000 0.979 62 G CA -0.140 44.919 45.100 -0.068 0.000 0.650 62 G HN 0.705 nan 8.290 nan 0.000 0.529 63 V N 3.525 123.425 119.914 -0.022 0.000 2.364 63 V HA 0.459 4.572 4.120 -0.011 0.000 0.272 63 V C -0.946 175.190 176.094 0.069 0.000 1.036 63 V CA -1.391 60.896 62.300 -0.022 0.000 0.880 63 V CB 1.393 33.188 31.823 -0.047 0.000 0.991 63 V HN 0.281 nan 8.190 nan 0.000 0.460 64 P HA 0.077 nan 4.420 nan 0.000 0.269 64 P C 0.196 177.624 177.300 0.213 0.000 1.215 64 P CA -0.151 63.056 63.100 0.179 0.000 0.780 64 P CB 0.761 32.596 31.700 0.225 0.000 0.898 65 D N 1.740 122.212 120.400 0.119 0.000 2.371 65 D HA -0.104 4.529 4.640 -0.011 0.000 0.234 65 D C 1.143 177.481 176.300 0.065 0.000 1.049 65 D CA 0.418 54.472 54.000 0.091 0.000 0.907 65 D CB -0.137 40.689 40.800 0.044 0.000 0.891 65 D HN 0.334 nan 8.370 nan 0.000 0.531 66 R N -0.605 119.930 120.500 0.057 0.000 2.090 66 R HA 0.052 4.385 4.340 -0.011 0.000 0.228 66 R C 0.355 176.548 176.300 -0.178 0.000 1.110 66 R CA 0.409 56.442 56.100 -0.112 0.000 0.973 66 R CB -0.132 30.023 30.300 -0.242 0.000 0.869 66 R HN 0.142 nan 8.270 nan 0.000 0.440 67 F N 1.050 120.987 119.950 -0.021 0.000 2.412 67 F HA 0.116 4.639 4.527 -0.007 0.000 0.348 67 F C 0.637 176.402 175.800 -0.058 0.000 1.102 67 F CA -0.082 57.893 58.000 -0.041 0.000 1.196 67 F CB 1.243 40.242 39.000 -0.002 0.000 1.144 67 F HN -0.080 nan 8.300 nan 0.000 0.541 68 S N 1.320 117.060 115.700 0.066 0.000 2.533 68 S HA 0.819 5.282 4.470 -0.011 0.000 0.271 68 S C -0.771 173.796 174.600 -0.055 0.000 1.143 68 S CA -0.834 57.371 58.200 0.009 0.000 0.891 68 S CB 1.427 64.621 63.200 -0.010 0.000 1.105 68 S HN 0.949 nan 8.310 nan 0.000 0.468 69 G N 0.786 109.572 108.800 -0.025 0.000 2.453 69 G HA2 0.781 4.734 3.960 -0.011 0.000 0.323 69 G HA3 0.781 4.734 3.960 -0.011 0.000 0.323 69 G C -0.560 174.384 174.900 0.074 0.000 1.198 69 G CA -0.487 44.614 45.100 0.003 0.000 0.959 69 G HN 1.634 nan 8.290 nan 0.000 0.482 70 S N -0.945 114.835 115.700 0.134 0.000 2.671 70 S HA 0.967 5.430 4.470 -0.011 0.000 0.277 70 S C -0.236 174.488 174.600 0.207 0.000 1.165 70 S CA -0.192 58.083 58.200 0.124 0.000 0.822 70 S CB 1.827 65.057 63.200 0.051 0.000 1.150 70 S HN 2.455 nan 8.310 nan 0.000 0.479 71 G N -0.461 108.395 108.800 0.093 0.000 2.333 71 G HA2 0.489 4.442 3.960 -0.011 0.000 0.330 71 G HA3 0.489 4.442 3.960 -0.011 0.000 0.330 71 G C -0.943 173.805 174.900 -0.254 0.000 1.465 71 G CA 0.032 45.048 45.100 -0.139 0.000 0.996 71 G HN 1.817 nan 8.290 nan 0.000 0.655 72 S N -1.204 114.064 115.700 -0.719 0.000 2.578 72 S HA 0.767 5.230 4.470 -0.011 0.000 0.272 72 S C 1.212 175.533 174.600 -0.465 0.000 1.145 72 S CA 1.112 59.097 58.200 -0.357 0.000 0.835 72 S CB 0.956 64.061 63.200 -0.157 0.000 1.104 72 S HN 2.927 nan 8.310 nan 0.000 0.458 73 G N 2.472 111.207 108.800 -0.108 0.000 2.952 73 G HA2 -0.359 3.594 3.960 -0.011 0.000 0.346 73 G HA3 -0.359 3.594 3.960 -0.011 0.000 0.346 73 G C 0.720 175.648 174.900 0.045 0.000 1.191 73 G CA 2.017 47.103 45.100 -0.022 0.000 0.961 73 G HN 2.091 nan 8.290 nan 0.000 0.588 74 T N -2.414 112.100 114.554 -0.067 0.000 3.337 74 T HA 0.743 5.086 4.350 -0.011 0.000 0.299 74 T C 0.032 174.708 174.700 -0.039 0.000 0.998 74 T CA 1.086 63.223 62.100 0.062 0.000 0.948 74 T CB 0.818 69.728 68.868 0.070 0.000 1.170 74 T HN 1.966 nan 8.240 nan 0.000 0.508 75 A N 1.266 123.859 122.820 -0.379 0.000 2.411 75 A HA 0.768 5.081 4.320 -0.011 0.000 0.285 75 A C -1.308 175.918 177.584 -0.598 0.000 1.129 75 A CA -0.691 51.179 52.037 -0.280 0.000 0.736 75 A CB 0.811 19.703 19.000 -0.181 0.000 1.186 75 A HN 0.383 nan 8.150 nan 0.000 0.445 76 F N 1.261 121.286 119.950 0.126 0.000 2.540 76 F HA 0.723 5.243 4.527 -0.012 0.000 0.317 76 F C 0.718 176.717 175.800 0.331 0.000 1.104 76 F CA -0.211 57.915 58.000 0.210 0.000 0.913 76 F CB 2.859 41.982 39.000 0.205 0.000 1.170 76 F HN 0.577 nan 8.300 nan 0.000 0.450 77 T N 1.859 116.676 114.554 0.438 0.000 2.901 77 T HA 0.732 5.075 4.350 -0.011 0.000 0.293 77 T C -1.776 172.949 174.700 0.042 0.000 1.084 77 T CA -0.833 61.438 62.100 0.284 0.000 1.008 77 T CB 2.002 70.934 68.868 0.107 0.000 1.170 77 T HN 0.630 nan 8.240 nan 0.000 0.509 78 L N 1.736 122.781 121.223 -0.298 0.000 2.381 78 L HA 0.661 4.994 4.340 -0.011 0.000 0.274 78 L C -0.998 175.678 176.870 -0.324 0.000 0.988 78 L CA -0.613 53.856 54.840 -0.617 0.000 0.824 78 L CB 1.694 42.910 42.059 -1.405 0.000 1.263 78 L HN 0.974 nan 8.230 nan 0.000 0.410 79 K N 6.102 126.363 120.400 -0.231 0.000 2.292 79 K HA 0.565 4.878 4.320 -0.011 0.000 0.257 79 K C -1.404 175.066 176.600 -0.217 0.000 0.940 79 K CA -0.627 55.551 56.287 -0.182 0.000 0.811 79 K CB 1.721 34.148 32.500 -0.122 0.000 1.120 79 K HN 0.672 nan 8.250 nan 0.000 0.428 80 I N 4.225 124.633 120.570 -0.270 0.000 2.390 80 I HA 0.044 4.207 4.170 -0.011 0.000 0.283 80 I C 1.295 177.239 176.117 -0.287 0.000 1.016 80 I CA -0.425 60.631 61.300 -0.407 0.000 1.151 80 I CB 1.817 39.519 38.000 -0.498 0.000 1.293 80 I HN 0.738 nan 8.210 nan 0.000 0.458 81 S N 4.916 120.468 115.700 -0.247 0.000 2.399 81 S HA -0.100 4.364 4.470 -0.011 0.000 0.231 81 S C 1.107 175.618 174.600 -0.148 0.000 1.022 81 S CA 0.726 58.828 58.200 -0.164 0.000 0.983 81 S CB -0.005 63.121 63.200 -0.124 0.000 0.803 81 S HN 0.705 nan 8.310 nan 0.000 0.480 82 R N 1.170 121.563 120.500 -0.177 0.000 2.713 82 R HA 0.412 4.745 4.340 -0.011 0.000 0.282 82 R C -0.734 175.475 176.300 -0.151 0.000 1.472 82 R CA -0.422 55.599 56.100 -0.132 0.000 1.060 82 R CB 1.566 31.807 30.300 -0.098 0.000 1.237 82 R HN 0.270 nan 8.270 nan 0.000 0.484 83 V N 0.758 120.589 119.914 -0.138 0.000 3.133 83 V HA 0.604 4.717 4.120 -0.011 0.000 0.305 83 V C -0.194 175.857 176.094 -0.071 0.000 1.084 83 V CA 0.070 62.296 62.300 -0.122 0.000 1.089 83 V CB 1.317 33.074 31.823 -0.110 0.000 1.073 83 V HN 0.900 nan 8.190 nan 0.000 0.477 84 E N 1.509 121.685 120.200 -0.039 0.000 2.416 84 E HA 0.652 4.995 4.350 -0.011 0.000 0.280 84 E C 0.350 176.955 176.600 0.008 0.000 1.055 84 E CA -0.527 55.863 56.400 -0.017 0.000 0.825 84 E CB 1.320 31.014 29.700 -0.009 0.000 1.312 84 E HN 0.833 nan 8.360 nan 0.000 0.452 85 A N 0.763 123.583 122.820 -0.000 0.000 2.032 85 A HA -0.246 4.067 4.320 -0.011 0.000 0.221 85 A C 1.655 179.259 177.584 0.034 0.000 1.165 85 A CA 2.003 54.043 52.037 0.005 0.000 0.645 85 A CB -0.796 18.193 19.000 -0.017 0.000 0.807 85 A HN 0.671 nan 8.150 nan 0.000 0.453 86 E N -0.417 119.814 120.200 0.051 0.000 2.358 86 E HA -0.105 4.238 4.350 -0.011 0.000 0.195 86 E C 0.526 177.203 176.600 0.129 0.000 1.010 86 E CA 0.605 57.050 56.400 0.074 0.000 0.856 86 E CB -0.063 29.680 29.700 0.072 0.000 0.795 86 E HN 0.541 nan 8.360 nan 0.000 0.504 87 D N 0.599 121.097 120.400 0.163 0.000 2.363 87 D HA -0.045 4.589 4.640 -0.011 0.000 0.220 87 D C 0.490 176.961 176.300 0.285 0.000 0.994 87 D CA 0.117 54.291 54.000 0.290 0.000 0.890 87 D CB -0.023 40.922 40.800 0.241 0.000 0.906 87 D HN 0.077 nan 8.370 nan 0.000 0.530 88 L N 0.940 122.263 121.223 0.166 0.000 2.559 88 L HA 0.350 4.683 4.340 -0.011 0.000 0.274 88 L C 0.741 177.699 176.870 0.147 0.000 1.205 88 L CA 0.915 55.838 54.840 0.140 0.000 0.907 88 L CB -0.254 41.846 42.059 0.068 0.000 1.153 88 L HN 0.211 nan 8.230 nan 0.000 0.490 89 G N 3.453 112.360 108.800 0.178 0.000 2.350 89 G HA2 0.297 4.250 3.960 -0.011 0.000 0.276 89 G HA3 0.297 4.250 3.960 -0.011 0.000 0.276 89 G C -1.863 173.122 174.900 0.141 0.000 1.313 89 G CA -0.334 44.832 45.100 0.110 0.000 0.903 89 G HN 0.555 nan 8.290 nan 0.000 0.490 90 V N 0.623 120.546 119.914 0.015 0.000 2.459 90 V HA 0.630 4.743 4.120 -0.011 0.000 0.295 90 V C -1.084 174.915 176.094 -0.159 0.000 1.029 90 V CA -0.683 61.593 62.300 -0.040 0.000 0.874 90 V CB 1.242 32.947 31.823 -0.197 0.000 0.985 90 V HN 0.576 nan 8.190 nan 0.000 0.438 91 Y N 4.161 124.393 120.300 -0.114 0.000 2.330 91 Y HA 0.698 5.241 4.550 -0.012 0.000 0.336 91 Y C -0.367 175.555 175.900 0.036 0.000 1.036 91 Y CA -0.974 57.184 58.100 0.097 0.000 1.125 91 Y CB 1.397 39.991 38.460 0.225 0.000 1.194 91 Y HN 0.483 nan 8.280 nan 0.000 0.469 92 F N 1.977 122.217 119.950 0.484 0.000 2.540 92 F HA 0.561 5.082 4.527 -0.011 0.000 0.317 92 F C -0.124 175.857 175.800 0.302 0.000 1.104 92 F CA -1.274 56.952 58.000 0.377 0.000 0.913 92 F CB 1.272 40.472 39.000 0.334 0.000 1.170 92 F HN 0.582 nan 8.300 nan 0.000 0.450 93 c N 0.692 119.388 118.600 0.159 0.000 2.358 93 c HA 0.939 5.502 4.570 -0.011 0.000 0.354 93 c C -0.007 173.978 174.090 -0.174 0.000 1.183 93 c CA -0.689 55.352 56.329 -0.480 0.000 2.150 93 c CB 1.016 42.904 42.510 -1.035 0.000 2.361 93 c HN 0.883 nan 8.230 nan 0.000 0.535 94 S N 0.716 116.233 115.700 -0.304 0.000 2.565 94 S HA 0.687 5.151 4.470 -0.011 0.000 0.269 94 S C -1.749 172.628 174.600 -0.372 0.000 1.153 94 S CA -0.457 57.532 58.200 -0.352 0.000 0.835 94 S CB 1.778 64.711 63.200 -0.444 0.000 1.122 94 S HN 1.121 nan 8.310 nan 0.000 0.462 95 Q N 0.926 120.520 119.800 -0.343 0.000 2.340 95 Q HA 0.728 5.061 4.340 -0.011 0.000 0.268 95 Q C 0.193 176.094 176.000 -0.165 0.000 1.031 95 Q CA -0.678 54.965 55.803 -0.267 0.000 0.804 95 Q CB 1.397 30.041 28.738 -0.156 0.000 1.286 95 Q HN 0.693 nan 8.270 nan 0.000 0.448 96 G N 1.327 110.016 108.800 -0.186 0.000 3.575 96 G HA2 0.103 4.056 3.960 -0.011 0.000 0.273 96 G HA3 0.103 4.056 3.960 -0.011 0.000 0.273 96 G C 0.293 175.157 174.900 -0.060 0.000 1.053 96 G CA 0.106 45.086 45.100 -0.200 0.000 0.803 96 G HN 0.635 nan 8.290 nan 0.000 0.528 97 T N 0.403 114.963 114.554 0.010 0.000 2.852 97 T HA 0.084 4.428 4.350 -0.011 0.000 0.256 97 T C 0.572 175.195 174.700 -0.127 0.000 1.038 97 T CA 0.609 62.702 62.100 -0.011 0.000 1.141 97 T CB -0.037 68.657 68.868 -0.290 0.000 0.869 97 T HN 0.264 nan 8.240 nan 0.000 0.439 98 H N 0.353 119.532 119.070 0.182 0.000 2.472 98 H HA 0.528 5.077 4.556 -0.011 0.000 0.338 98 H C -0.659 174.685 175.328 0.027 0.000 1.133 98 H CA -0.763 55.339 56.048 0.090 0.000 1.216 98 H CB 1.178 30.954 29.762 0.024 0.000 1.497 98 H HN -0.024 nan 8.280 nan 0.000 0.500 99 V N 5.026 124.963 119.914 0.039 0.000 2.498 99 V HA 0.145 4.259 4.120 -0.011 0.000 0.279 99 V C -1.705 174.291 176.094 -0.163 0.000 1.048 99 V CA -1.237 60.905 62.300 -0.264 0.000 0.967 99 V CB 0.885 32.595 31.823 -0.189 0.000 0.988 99 V HN 0.656 nan 8.190 nan 0.000 0.473 100 P HA 0.337 nan 4.420 nan 0.000 0.278 100 P C -1.215 175.855 177.300 -0.383 0.000 1.238 100 P CA -0.434 62.430 63.100 -0.393 0.000 0.794 100 P CB 0.279 31.864 31.700 -0.192 0.000 0.955 101 Y N 0.081 120.359 120.300 -0.037 0.000 2.346 101 Y HA 0.427 4.970 4.550 -0.011 0.000 0.330 101 Y C 1.407 177.215 175.900 -0.154 0.000 1.178 101 Y CA -0.395 57.627 58.100 -0.131 0.000 1.331 101 Y CB -0.074 38.280 38.460 -0.176 0.000 1.253 101 Y HN 0.301 nan 8.280 nan 0.000 0.529 102 T N -0.323 114.148 114.554 -0.138 0.000 2.916 102 T HA 0.821 5.164 4.350 -0.011 0.000 0.292 102 T C -0.986 173.512 174.700 -0.337 0.000 1.055 102 T CA -0.886 61.158 62.100 -0.093 0.000 1.009 102 T CB 1.430 70.292 68.868 -0.009 0.000 1.118 102 T HN 0.234 nan 8.240 nan 0.000 0.497 103 F N -0.372 119.544 119.950 -0.055 0.000 2.618 103 F HA 0.777 5.297 4.527 -0.012 0.000 0.332 103 F C 1.119 176.936 175.800 0.029 0.000 1.061 103 F CA -0.821 57.142 58.000 -0.060 0.000 0.974 103 F CB 1.282 40.156 39.000 -0.211 0.000 1.310 103 F HN 1.001 nan 8.300 nan 0.000 0.491 104 G N -0.344 108.638 108.800 0.303 0.000 2.535 104 G HA2 0.416 4.369 3.960 -0.011 0.000 0.282 104 G HA3 0.416 4.369 3.960 -0.011 0.000 0.282 104 G C 0.893 176.015 174.900 0.369 0.000 1.350 104 G CA -0.213 45.043 45.100 0.260 0.000 1.039 104 G HN 0.876 nan 8.290 nan 0.000 0.509 105 G N -1.716 107.243 108.800 0.265 0.000 2.453 105 G HA2 0.463 4.416 3.960 -0.011 0.000 0.215 105 G HA3 0.463 4.416 3.960 -0.011 0.000 0.215 105 G C 0.910 175.936 174.900 0.210 0.000 1.147 105 G CA 1.049 46.295 45.100 0.244 0.000 0.802 105 G HN 1.997 nan 8.290 nan 0.000 0.535 106 G N -2.280 106.578 108.800 0.096 0.000 2.515 106 G HA2 0.309 4.262 3.960 -0.011 0.000 0.686 106 G HA3 0.309 4.262 3.960 -0.011 0.000 0.686 106 G C -0.811 174.061 174.900 -0.047 0.000 1.274 106 G CA -0.315 44.647 45.100 -0.229 0.000 0.874 106 G HN 0.659 nan 8.290 nan 0.000 0.631 107 T N 0.951 115.490 114.554 -0.025 0.000 2.965 107 T HA 0.500 4.843 4.350 -0.011 0.000 0.306 107 T C -0.017 174.726 174.700 0.071 0.000 0.991 107 T CA -0.626 61.506 62.100 0.052 0.000 1.001 107 T CB 1.626 70.554 68.868 0.099 0.000 0.984 107 T HN 0.709 nan 8.240 nan 0.000 0.446 108 K N 2.950 123.378 120.400 0.048 0.000 2.249 108 K HA 0.549 4.862 4.320 -0.011 0.000 0.280 108 K C -0.826 175.829 176.600 0.091 0.000 1.033 108 K CA -0.755 55.579 56.287 0.078 0.000 0.946 108 K CB 0.642 33.176 32.500 0.057 0.000 1.005 108 K HN 0.325 nan 8.250 nan 0.000 0.469 109 L N 4.006 125.306 121.223 0.129 0.000 2.317 109 L HA 0.347 4.680 4.340 -0.011 0.000 0.281 109 L C -1.051 175.878 176.870 0.097 0.000 1.024 109 L CA 0.075 54.967 54.840 0.087 0.000 0.810 109 L CB 1.379 43.495 42.059 0.095 0.000 1.240 109 L HN 0.780 nan 8.230 nan 0.000 0.427 110 E N 4.841 125.092 120.200 0.086 0.000 2.293 110 E HA 0.496 4.839 4.350 -0.011 0.000 0.270 110 E C -1.651 174.991 176.600 0.070 0.000 0.879 110 E CA -0.954 55.511 56.400 0.108 0.000 0.756 110 E CB 1.546 31.366 29.700 0.199 0.000 1.208 110 E HN 0.332 nan 8.360 nan 0.000 0.428 111 L N 2.723 123.959 121.223 0.021 0.000 2.290 111 L HA 0.294 4.627 4.340 -0.011 0.000 0.284 111 L C 0.316 177.134 176.870 -0.086 0.000 1.078 111 L CA -0.160 54.657 54.840 -0.038 0.000 0.815 111 L CB 0.507 42.518 42.059 -0.080 0.000 1.162 111 L HN 0.745 nan 8.230 nan 0.000 0.435 112 K N 4.725 125.094 120.400 -0.053 0.000 2.110 112 K HA 0.132 4.446 4.320 -0.011 0.000 0.260 112 K C 0.408 176.887 176.600 -0.201 0.000 1.126 112 K CA -0.220 56.035 56.287 -0.054 0.000 1.005 112 K CB 0.361 32.886 32.500 0.042 0.000 1.336 112 K HN 0.586 nan 8.250 nan 0.000 0.369 113 R N 0.787 120.967 120.500 -0.533 0.000 2.527 113 R HA 0.583 4.916 4.340 -0.011 0.000 0.243 113 R C -0.117 176.037 176.300 -0.244 0.000 1.206 113 R CA -0.876 54.987 56.100 -0.394 0.000 1.134 113 R CB 0.380 30.419 30.300 -0.435 0.000 1.347 113 R HN 0.215 nan 8.270 nan 0.000 0.580 114 A N 0.594 123.366 122.820 -0.080 0.000 2.313 114 A HA 0.189 4.503 4.320 -0.011 0.000 0.261 114 A C -0.557 177.156 177.584 0.214 0.000 1.090 114 A CA -0.602 51.479 52.037 0.072 0.000 0.807 114 A CB 0.046 19.080 19.000 0.056 0.000 1.055 114 A HN 0.752 nan 8.150 nan 0.000 0.492 115 D N 0.063 120.634 120.400 0.285 0.000 2.382 115 D HA 0.467 5.101 4.640 -0.011 0.000 0.240 115 D C 0.003 176.484 176.300 0.302 0.000 1.146 115 D CA 1.259 55.482 54.000 0.372 0.000 0.897 115 D CB 1.102 42.055 40.800 0.255 0.000 1.197 115 D HN 0.746 nan 8.370 nan 0.000 0.432 116 A N 0.621 123.665 122.820 0.373 0.000 2.459 116 A HA 0.648 4.961 4.320 -0.011 0.000 0.296 116 A C -0.553 177.190 177.584 0.265 0.000 1.039 116 A CA -0.675 51.522 52.037 0.267 0.000 0.698 116 A CB 1.452 20.587 19.000 0.225 0.000 1.261 116 A HN 0.538 nan 8.150 nan 0.000 0.405 117 A N 2.989 125.917 122.820 0.180 0.000 2.351 117 A HA 0.752 5.065 4.320 -0.011 0.000 0.257 117 A C -2.504 175.115 177.584 0.058 0.000 1.087 117 A CA -1.236 50.862 52.037 0.103 0.000 0.798 117 A CB -0.423 18.636 19.000 0.097 0.000 1.033 117 A HN 0.538 nan 8.150 nan 0.000 0.488 118 P HA 0.306 nan 4.420 nan 0.000 0.274 118 P C -0.505 176.819 177.300 0.040 0.000 1.231 118 P CA -0.029 63.086 63.100 0.024 0.000 0.790 118 P CB 0.736 32.336 31.700 -0.168 0.000 0.951 119 T N 1.808 116.415 114.554 0.087 0.000 2.910 119 T HA 0.287 4.630 4.350 -0.011 0.000 0.323 119 T C -0.024 174.723 174.700 0.079 0.000 1.091 119 T CA -0.314 61.830 62.100 0.073 0.000 0.960 119 T CB -0.208 68.713 68.868 0.088 0.000 1.024 119 T HN 0.022 nan 8.240 nan 0.000 0.509 120 V N 4.134 124.064 119.914 0.028 0.000 2.546 120 V HA 0.634 4.747 4.120 -0.011 0.000 0.284 120 V C 0.383 176.479 176.094 0.002 0.000 1.050 120 V CA -0.612 61.692 62.300 0.006 0.000 0.981 120 V CB 1.214 33.000 31.823 -0.063 0.000 0.990 120 V HN 0.965 nan 8.190 nan 0.000 0.474 121 S N 4.877 120.583 115.700 0.009 0.000 2.572 121 S HA 0.743 5.206 4.470 -0.011 0.000 0.274 121 S C -1.052 173.363 174.600 -0.308 0.000 1.150 121 S CA -0.650 57.482 58.200 -0.113 0.000 0.944 121 S CB 1.712 64.929 63.200 0.027 0.000 1.071 121 S HN 0.679 nan 8.310 nan 0.000 0.479 122 I N 2.633 122.901 120.570 -0.504 0.000 2.493 122 I HA 0.764 4.927 4.170 -0.011 0.000 0.298 122 I C -1.871 173.736 176.117 -0.851 0.000 0.998 122 I CA -1.224 59.811 61.300 -0.442 0.000 1.137 122 I CB 1.119 39.067 38.000 -0.087 0.000 1.310 122 I HN 0.740 nan 8.210 nan 0.000 0.445 123 F N 6.695 126.595 119.950 -0.083 0.000 2.529 123 F HA 0.598 5.118 4.527 -0.012 0.000 0.320 123 F C -2.362 173.275 175.800 -0.272 0.000 1.118 123 F CA -2.217 55.667 58.000 -0.193 0.000 0.915 123 F CB 1.321 40.198 39.000 -0.205 0.000 1.161 123 F HN 0.249 nan 8.300 nan 0.000 0.445 124 P HA 0.338 nan 4.420 nan 0.000 0.278 124 P C -2.572 174.550 177.300 -0.297 0.000 1.258 124 P CA -1.376 61.371 63.100 -0.588 0.000 0.811 124 P CB 0.327 31.476 31.700 -0.919 0.000 1.063 125 P HA 0.057 nan 4.420 nan 0.000 0.270 125 P C -0.303 176.878 177.300 -0.199 0.000 1.227 125 P CA 0.060 62.971 63.100 -0.315 0.000 0.788 125 P CB 0.215 31.605 31.700 -0.518 0.000 0.926 126 S N -0.864 114.750 115.700 -0.142 0.000 2.608 126 S HA 0.247 4.710 4.470 -0.011 0.000 0.291 126 S C 1.123 175.683 174.600 -0.066 0.000 1.146 126 S CA -0.341 57.806 58.200 -0.089 0.000 1.043 126 S CB 0.950 64.106 63.200 -0.073 0.000 1.037 126 S HN 0.316 nan 8.310 nan 0.000 0.520 127 S N 1.954 117.631 115.700 -0.038 0.000 2.380 127 S HA -0.225 4.238 4.470 -0.011 0.000 0.229 127 S C 1.519 176.106 174.600 -0.021 0.000 1.043 127 S CA 1.960 60.149 58.200 -0.018 0.000 1.038 127 S CB -0.697 62.498 63.200 -0.009 0.000 0.872 127 S HN 0.883 nan 8.310 nan 0.000 0.456 128 E N 1.003 121.186 120.200 -0.028 0.000 2.077 128 E HA -0.164 4.179 4.350 -0.011 0.000 0.193 128 E C 2.312 178.892 176.600 -0.032 0.000 0.989 128 E CA 1.086 57.470 56.400 -0.026 0.000 0.800 128 E CB -0.156 29.527 29.700 -0.027 0.000 0.746 128 E HN 0.604 nan 8.360 nan 0.000 0.452 129 Q N 0.211 119.981 119.800 -0.049 0.000 2.049 129 Q HA -0.151 4.182 4.340 -0.011 0.000 0.198 129 Q C 1.968 177.936 176.000 -0.053 0.000 0.971 129 Q CA 0.751 56.519 55.803 -0.059 0.000 0.833 129 Q CB 0.013 28.698 28.738 -0.088 0.000 0.896 129 Q HN 0.197 nan 8.270 nan 0.000 0.434 130 L N 0.812 122.002 121.223 -0.055 0.000 2.197 130 L HA -0.193 4.140 4.340 -0.011 0.000 0.215 130 L C 2.210 179.080 176.870 -0.000 0.000 1.095 130 L CA 1.819 56.644 54.840 -0.024 0.000 0.764 130 L CB -1.043 41.018 42.059 0.004 0.000 0.897 130 L HN 0.280 nan 8.230 nan 0.000 0.436 131 T N -1.730 112.820 114.554 -0.007 0.000 2.857 131 T HA -0.079 4.264 4.350 -0.011 0.000 0.266 131 T C 1.675 176.373 174.700 -0.002 0.000 1.048 131 T CA 1.352 63.452 62.100 -0.001 0.000 1.139 131 T CB -0.041 68.825 68.868 -0.004 0.000 0.874 131 T HN 0.287 nan 8.240 nan 0.000 0.455 132 S N 0.200 115.894 115.700 -0.010 0.000 2.754 132 S HA 0.353 4.816 4.470 -0.011 0.000 0.223 132 S C 1.673 176.269 174.600 -0.007 0.000 0.951 132 S CA 0.381 58.575 58.200 -0.010 0.000 0.954 132 S CB -0.217 62.973 63.200 -0.017 0.000 0.780 132 S HN 0.720 nan 8.310 nan 0.000 0.509 133 G N 0.863 109.663 108.800 0.000 0.000 2.162 133 G HA2 -0.189 3.765 3.960 -0.011 0.000 0.260 133 G HA3 -0.189 3.765 3.960 -0.011 0.000 0.260 133 G C 0.258 175.160 174.900 0.003 0.000 0.976 133 G CA -0.069 45.036 45.100 0.009 0.000 0.655 133 G HN 0.847 nan 8.290 nan 0.000 0.533 134 G N -1.371 107.418 108.800 -0.018 0.000 2.644 134 G HA2 0.956 4.909 3.960 -0.011 0.000 0.307 134 G HA3 0.956 4.909 3.960 -0.011 0.000 0.307 134 G C -0.484 174.367 174.900 -0.082 0.000 1.250 134 G CA -0.078 44.998 45.100 -0.039 0.000 0.996 134 G HN 1.767 nan 8.290 nan 0.000 0.489 135 A N 0.064 122.807 122.820 -0.129 0.000 2.513 135 A HA 0.666 4.979 4.320 -0.011 0.000 0.285 135 A C -0.527 176.894 177.584 -0.271 0.000 1.047 135 A CA -0.420 51.459 52.037 -0.265 0.000 0.864 135 A CB 0.907 19.686 19.000 -0.369 0.000 1.373 135 A HN 0.887 nan 8.150 nan 0.000 0.403 136 S N 0.658 116.201 115.700 -0.261 0.000 2.501 136 S HA 0.702 5.165 4.470 -0.011 0.000 0.301 136 S C -0.278 174.168 174.600 -0.256 0.000 1.096 136 S CA -0.604 57.455 58.200 -0.235 0.000 1.063 136 S CB 1.740 64.840 63.200 -0.167 0.000 1.042 136 S HN 0.820 nan 8.310 nan 0.000 0.494 137 V N 3.288 123.040 119.914 -0.270 0.000 2.384 137 V HA 0.588 4.701 4.120 -0.011 0.000 0.287 137 V C -0.021 176.032 176.094 -0.067 0.000 1.020 137 V CA -0.721 61.489 62.300 -0.149 0.000 0.850 137 V CB 1.245 32.996 31.823 -0.120 0.000 0.987 137 V HN 0.716 nan 8.190 nan 0.000 0.436 138 V N 3.971 123.938 119.914 0.088 0.000 2.769 138 V HA 0.813 4.926 4.120 -0.011 0.000 0.312 138 V C -0.644 175.570 176.094 0.200 0.000 1.058 138 V CA -0.448 61.913 62.300 0.102 0.000 0.952 138 V CB 1.794 33.535 31.823 -0.137 0.000 1.019 138 V HN 1.009 nan 8.190 nan 0.000 0.445 139 c N 6.165 124.856 118.600 0.152 0.000 2.446 139 c HA 0.782 5.345 4.570 -0.011 0.000 0.329 139 c C -1.107 172.995 174.090 0.020 0.000 1.166 139 c CA -0.602 55.755 56.329 0.047 0.000 1.341 139 c CB 0.450 42.978 42.510 0.030 0.000 1.970 139 c HN 0.804 nan 8.230 nan 0.000 0.452 140 F N 6.354 126.428 119.950 0.208 0.000 2.420 140 F HA 0.607 5.127 4.527 -0.011 0.000 0.342 140 F C 0.113 175.960 175.800 0.079 0.000 1.113 140 F CA -1.187 56.901 58.000 0.147 0.000 1.059 140 F CB 1.285 40.403 39.000 0.196 0.000 1.128 140 F HN 0.221 nan 8.300 nan 0.000 0.475 141 L N 4.783 126.159 121.223 0.254 0.000 2.337 141 L HA 0.369 4.702 4.340 -0.011 0.000 0.269 141 L C -0.532 176.529 176.870 0.318 0.000 1.018 141 L CA -0.415 54.517 54.840 0.154 0.000 0.876 141 L CB 0.386 42.414 42.059 -0.050 0.000 1.236 141 L HN 0.493 nan 8.230 nan 0.000 0.436 142 N N 2.278 121.134 118.700 0.260 0.000 2.492 142 N HA 0.255 4.988 4.740 -0.011 0.000 0.289 142 N C 0.069 175.706 175.510 0.213 0.000 1.133 142 N CA -0.507 52.664 53.050 0.201 0.000 0.961 142 N CB 0.740 39.297 38.487 0.116 0.000 1.186 142 N HN 0.304 nan 8.380 nan 0.000 0.493 143 N N -0.114 118.643 118.700 0.095 0.000 2.667 143 N HA -0.213 4.520 4.740 -0.011 0.000 0.263 143 N C -1.341 174.245 175.510 0.127 0.000 1.038 143 N CA 0.744 53.823 53.050 0.049 0.000 0.749 143 N CB -1.487 37.031 38.487 0.053 0.000 0.892 143 N HN 0.481 nan 8.380 nan 0.000 0.546 144 F N -1.901 118.115 119.950 0.110 0.000 2.631 144 F HA 0.860 5.380 4.527 -0.011 0.000 0.328 144 F C -0.500 175.483 175.800 0.305 0.000 1.067 144 F CA -1.481 56.566 58.000 0.080 0.000 0.969 144 F CB 1.493 40.372 39.000 -0.201 0.000 1.332 144 F HN 0.024 nan 8.300 nan 0.000 0.490 145 Y N 1.895 122.448 120.300 0.421 0.000 2.424 145 Y HA 0.456 5.000 4.550 -0.009 0.000 0.323 145 Y C -2.974 173.266 175.900 0.566 0.000 1.174 145 Y CA -2.144 56.224 58.100 0.447 0.000 1.060 145 Y CB 2.277 40.886 38.460 0.249 0.000 1.314 145 Y HN 0.541 nan 8.280 nan 0.000 0.439 146 P HA 0.065 nan 4.420 nan 0.000 0.275 146 P C -0.119 177.223 177.300 0.071 0.000 1.270 146 P CA -0.024 62.673 63.100 -0.672 0.000 0.791 146 P CB 1.234 32.661 31.700 -0.455 0.000 1.089 147 K N -0.430 119.850 120.400 -0.200 0.000 2.217 147 K HA -0.061 4.253 4.320 -0.011 0.000 0.202 147 K C 0.032 176.756 176.600 0.206 0.000 1.051 147 K CA 0.738 56.895 56.287 -0.217 0.000 0.952 147 K CB -0.312 31.627 32.500 -0.935 0.000 0.736 147 K HN 0.348 nan 8.250 nan 0.000 0.453 148 D N 1.688 122.133 120.400 0.075 0.000 2.412 148 D HA 0.034 4.667 4.640 -0.011 0.000 0.257 148 D C -0.234 176.202 176.300 0.226 0.000 1.217 148 D CA 0.750 54.800 54.000 0.083 0.000 0.897 148 D CB 0.734 41.519 40.800 -0.025 0.000 1.132 148 D HN 0.258 nan 8.370 nan 0.000 0.493 149 I N 2.045 122.773 120.570 0.264 0.000 2.787 149 I HA 0.140 4.303 4.170 -0.011 0.000 0.294 149 I C -1.562 174.657 176.117 0.170 0.000 1.365 149 I CA -0.712 60.690 61.300 0.170 0.000 1.029 149 I CB 2.130 40.083 38.000 -0.077 0.000 1.313 149 I HN 0.051 nan 8.210 nan 0.000 0.431 150 N N 5.215 123.954 118.700 0.065 0.000 2.372 150 N HA 0.489 5.222 4.740 -0.011 0.000 0.285 150 N C -1.465 174.034 175.510 -0.018 0.000 1.008 150 N CA -0.224 52.859 53.050 0.055 0.000 0.880 150 N CB 2.865 41.376 38.487 0.041 0.000 1.239 150 N HN 0.293 nan 8.380 nan 0.000 0.484 151 V N 3.091 122.992 119.914 -0.021 0.000 2.444 151 V HA 0.413 4.526 4.120 -0.011 0.000 0.294 151 V C -0.675 175.372 176.094 -0.078 0.000 1.022 151 V CA -0.585 61.652 62.300 -0.105 0.000 0.850 151 V CB 0.979 32.712 31.823 -0.150 0.000 0.992 151 V HN 0.465 nan 8.190 nan 0.000 0.426 152 K N 5.264 125.583 120.400 -0.136 0.000 2.164 152 K HA 0.456 4.769 4.320 -0.011 0.000 0.258 152 K C -1.501 174.987 176.600 -0.186 0.000 0.951 152 K CA -0.422 55.823 56.287 -0.071 0.000 0.844 152 K CB 2.156 34.631 32.500 -0.043 0.000 1.099 152 K HN 0.618 nan 8.250 nan 0.000 0.435 153 W N 1.758 123.050 121.300 -0.013 0.000 2.551 153 W HA 0.343 4.997 4.660 -0.011 0.000 0.330 153 W C -0.263 176.233 176.519 -0.037 0.000 1.063 153 W CA -0.456 56.882 57.345 -0.012 0.000 1.222 153 W CB 1.444 30.907 29.460 0.007 0.000 1.349 153 W HN 0.233 nan 8.180 nan 0.000 0.536 154 K N 4.491 124.996 120.400 0.175 0.000 2.668 154 K HA 0.389 4.703 4.320 -0.011 0.000 0.246 154 K C -0.976 175.591 176.600 -0.054 0.000 0.976 154 K CA -0.536 55.771 56.287 0.034 0.000 0.902 154 K CB 1.434 33.916 32.500 -0.030 0.000 1.172 154 K HN 0.340 nan 8.250 nan 0.000 0.452 155 I N 3.452 123.933 120.570 -0.149 0.000 2.301 155 I HA 0.057 4.220 4.170 -0.011 0.000 0.292 155 I C -0.098 175.826 176.117 -0.321 0.000 1.046 155 I CA 0.054 61.107 61.300 -0.411 0.000 1.282 155 I CB 0.640 38.330 38.000 -0.517 0.000 1.409 155 I HN 0.739 nan 8.210 nan 0.000 0.484 156 D N 5.121 125.337 120.400 -0.307 0.000 3.041 156 D HA -0.186 4.447 4.640 -0.011 0.000 0.220 156 D C 1.246 177.479 176.300 -0.111 0.000 1.157 156 D CA 1.405 55.307 54.000 -0.164 0.000 0.876 156 D CB -0.983 39.776 40.800 -0.067 0.000 1.107 156 D HN 1.087 nan 8.370 nan 0.000 0.422 157 G N -1.520 107.210 108.800 -0.117 0.000 2.302 157 G HA2 -0.432 3.521 3.960 -0.011 0.000 0.263 157 G HA3 -0.432 3.521 3.960 -0.011 0.000 0.263 157 G C 1.135 175.998 174.900 -0.061 0.000 0.995 157 G CA 1.824 46.878 45.100 -0.078 0.000 0.622 157 G HN 0.829 nan 8.290 nan 0.000 0.538 158 S N 0.280 115.941 115.700 -0.065 0.000 2.407 158 S HA 0.339 4.802 4.470 -0.011 0.000 0.160 158 S C 0.770 175.340 174.600 -0.049 0.000 1.066 158 S CA 0.650 58.822 58.200 -0.046 0.000 1.501 158 S CB -0.419 62.760 63.200 -0.035 0.000 0.675 158 S HN 0.677 nan 8.310 nan 0.000 0.421 159 E N 2.315 122.477 120.200 -0.063 0.000 3.379 159 E HA -0.154 4.189 4.350 -0.011 0.000 0.257 159 E C 0.271 176.849 176.600 -0.037 0.000 0.882 159 E CA 0.045 56.408 56.400 -0.061 0.000 0.962 159 E CB 0.253 29.881 29.700 -0.119 0.000 0.900 159 E HN 0.336 nan 8.360 nan 0.000 0.560 160 R N 2.795 123.292 120.500 -0.005 0.000 2.524 160 R HA 0.228 4.561 4.340 -0.011 0.000 0.236 160 R C -0.145 176.184 176.300 0.048 0.000 1.240 160 R CA -0.499 55.619 56.100 0.029 0.000 1.111 160 R CB 0.730 31.043 30.300 0.022 0.000 1.436 160 R HN 0.490 nan 8.270 nan 0.000 0.573 161 Q N -1.113 118.741 119.800 0.090 0.000 2.873 161 Q HA 0.255 4.588 4.340 -0.011 0.000 0.297 161 Q C -0.559 175.476 176.000 0.059 0.000 1.064 161 Q CA -0.517 55.332 55.803 0.077 0.000 0.816 161 Q CB 1.933 30.735 28.738 0.106 0.000 1.481 161 Q HN 0.870 nan 8.270 nan 0.000 0.488 162 N N -3.179 115.539 118.700 0.030 0.000 1.963 162 N HA 0.049 4.782 4.740 -0.011 0.000 0.244 162 N C 0.640 176.151 175.510 0.002 0.000 1.288 162 N CA 0.397 53.462 53.050 0.024 0.000 0.800 162 N CB -0.071 38.427 38.487 0.019 0.000 1.293 162 N HN 0.491 nan 8.380 nan 0.000 0.483 163 G N 1.051 109.833 108.800 -0.031 0.000 3.474 163 G HA2 0.410 4.363 3.960 -0.011 0.000 0.269 163 G HA3 0.410 4.363 3.960 -0.011 0.000 0.269 163 G C -0.441 174.403 174.900 -0.094 0.000 1.339 163 G CA -0.129 44.940 45.100 -0.051 0.000 1.258 163 G HN 0.113 nan 8.290 nan 0.000 0.560 164 V N 0.813 120.688 119.914 -0.066 0.000 2.617 164 V HA 0.487 4.600 4.120 -0.011 0.000 0.298 164 V C 0.124 176.222 176.094 0.008 0.000 1.048 164 V CA -0.593 61.666 62.300 -0.068 0.000 0.964 164 V CB 1.794 33.641 31.823 0.039 0.000 1.004 164 V HN 0.185 nan 8.190 nan 0.000 0.466 165 L N 4.048 125.281 121.223 0.017 0.000 2.385 165 L HA 0.600 4.933 4.340 -0.011 0.000 0.273 165 L C -0.839 176.082 176.870 0.084 0.000 0.990 165 L CA -0.644 54.229 54.840 0.055 0.000 0.821 165 L CB 2.048 44.129 42.059 0.037 0.000 1.279 165 L HN 0.571 nan 8.230 nan 0.000 0.412 166 N N 1.315 120.080 118.700 0.108 0.000 2.342 166 N HA 0.469 5.202 4.740 -0.011 0.000 0.293 166 N C -1.084 174.495 175.510 0.115 0.000 1.026 166 N CA -0.357 52.723 53.050 0.051 0.000 0.857 166 N CB 2.318 40.830 38.487 0.041 0.000 1.256 166 N HN 0.398 nan 8.380 nan 0.000 0.484 167 S N 1.556 117.275 115.700 0.032 0.000 2.672 167 S HA 0.507 4.970 4.470 -0.011 0.000 0.291 167 S C -1.347 173.329 174.600 0.127 0.000 1.145 167 S CA -0.707 57.589 58.200 0.160 0.000 1.013 167 S CB 0.578 63.854 63.200 0.126 0.000 1.017 167 S HN 0.384 nan 8.310 nan 0.000 0.487 168 W N 2.994 124.369 121.300 0.125 0.000 2.578 168 W HA 0.394 5.047 4.660 -0.012 0.000 0.346 168 W C 0.663 177.256 176.519 0.122 0.000 1.075 168 W CA -0.669 56.760 57.345 0.141 0.000 1.233 168 W CB 1.926 31.457 29.460 0.117 0.000 1.358 168 W HN 0.706 nan 8.180 nan 0.000 0.574 169 T N -1.301 113.464 114.554 0.352 0.000 2.884 169 T HA 0.288 4.631 4.350 -0.011 0.000 0.277 169 T C -0.144 174.737 174.700 0.302 0.000 0.976 169 T CA -0.725 61.513 62.100 0.229 0.000 0.956 169 T CB 1.782 70.723 68.868 0.121 0.000 1.113 169 T HN 0.168 nan 8.240 nan 0.000 0.554 170 D N 0.033 120.547 120.400 0.190 0.000 2.423 170 D HA 0.196 4.829 4.640 -0.011 0.000 0.255 170 D C 0.207 176.527 176.300 0.034 0.000 1.174 170 D CA -0.390 53.721 54.000 0.185 0.000 1.008 170 D CB 0.900 41.764 40.800 0.107 0.000 1.101 170 D HN 0.574 nan 8.370 nan 0.000 0.516 171 Q N 0.500 120.223 119.800 -0.129 0.000 2.349 171 Q HA -0.044 4.290 4.340 -0.011 0.000 0.287 171 Q C -0.799 175.062 176.000 -0.231 0.000 1.044 171 Q CA 0.415 55.935 55.803 -0.472 0.000 0.918 171 Q CB 0.485 28.997 28.738 -0.377 0.000 1.242 171 Q HN 0.232 nan 8.270 nan 0.000 0.405 172 D N 0.768 121.018 120.400 -0.249 0.000 2.380 172 D HA 0.085 4.718 4.640 -0.011 0.000 0.230 172 D C 0.613 176.841 176.300 -0.120 0.000 1.154 172 D CA -0.052 53.864 54.000 -0.139 0.000 0.859 172 D CB 0.827 41.552 40.800 -0.125 0.000 1.045 172 D HN 0.528 nan 8.370 nan 0.000 0.495 173 S N 3.995 119.648 115.700 -0.079 0.000 2.407 173 S HA -0.269 4.194 4.470 -0.011 0.000 0.235 173 S C 1.647 176.213 174.600 -0.056 0.000 1.036 173 S CA 0.775 58.940 58.200 -0.059 0.000 1.013 173 S CB -0.217 62.966 63.200 -0.029 0.000 0.820 173 S HN 0.445 nan 8.310 nan 0.000 0.476 174 K N 2.209 122.576 120.400 -0.054 0.000 2.001 174 K HA -0.054 4.259 4.320 -0.011 0.000 0.208 174 K C 1.375 177.941 176.600 -0.057 0.000 1.048 174 K CA 1.761 58.020 56.287 -0.046 0.000 0.932 174 K CB -0.725 31.752 32.500 -0.038 0.000 0.715 174 K HN 0.755 nan 8.250 nan 0.000 0.437 175 D N -1.503 118.853 120.400 -0.073 0.000 2.469 175 D HA 0.105 4.739 4.640 -0.011 0.000 0.213 175 D C -0.295 175.931 176.300 -0.124 0.000 1.135 175 D CA -0.126 53.825 54.000 -0.081 0.000 0.834 175 D CB 0.408 41.172 40.800 -0.059 0.000 1.009 175 D HN -0.106 nan 8.370 nan 0.000 0.507 176 S N -0.528 115.079 115.700 -0.156 0.000 3.473 176 S HA -0.193 4.270 4.470 -0.011 0.000 0.339 176 S C 0.607 175.034 174.600 -0.287 0.000 1.148 176 S CA 1.140 59.202 58.200 -0.230 0.000 0.969 176 S CB -2.501 60.561 63.200 -0.229 0.000 0.936 176 S HN 0.842 nan 8.310 nan 0.000 0.530 177 T N -1.709 112.706 114.554 -0.232 0.000 2.910 177 T HA 0.789 5.132 4.350 -0.011 0.000 0.279 177 T C -0.225 174.241 174.700 -0.390 0.000 0.989 177 T CA -0.666 61.335 62.100 -0.165 0.000 0.968 177 T CB 1.042 69.874 68.868 -0.060 0.000 1.135 177 T HN 0.168 nan 8.240 nan 0.000 0.562 178 Y N -1.032 119.088 120.300 -0.301 0.000 2.659 178 Y HA 0.707 5.251 4.550 -0.011 0.000 0.333 178 Y C 0.268 175.811 175.900 -0.594 0.000 1.064 178 Y CA -0.937 56.939 58.100 -0.372 0.000 1.141 178 Y CB 2.481 40.727 38.460 -0.357 0.000 1.316 178 Y HN 0.824 nan 8.280 nan 0.000 0.509 179 S N 1.384 117.029 115.700 -0.092 0.000 2.537 179 S HA 0.777 5.240 4.470 -0.011 0.000 0.270 179 S C -1.216 173.451 174.600 0.112 0.000 1.142 179 S CA -0.991 57.228 58.200 0.032 0.000 0.870 179 S CB 1.876 65.087 63.200 0.017 0.000 1.112 179 S HN 0.620 nan 8.310 nan 0.000 0.466 180 M N 0.073 119.746 119.600 0.123 0.000 2.575 180 M HA 0.845 5.318 4.480 -0.011 0.000 0.284 180 M C -1.113 175.212 176.300 0.041 0.000 1.253 180 M CA -0.659 54.570 55.300 -0.118 0.000 0.861 180 M CB 2.285 34.424 32.600 -0.768 0.000 1.733 180 M HN 0.506 nan 8.290 nan 0.000 0.462 181 S N 0.684 116.418 115.700 0.058 0.000 2.502 181 S HA 0.732 5.195 4.470 -0.011 0.000 0.304 181 S C -0.895 173.769 174.600 0.108 0.000 1.097 181 S CA -0.617 57.725 58.200 0.237 0.000 1.045 181 S CB 1.740 65.178 63.200 0.396 0.000 1.019 181 S HN 0.835 nan 8.310 nan 0.000 0.481 182 S N 2.096 117.895 115.700 0.166 0.000 2.449 182 S HA 0.678 5.141 4.470 -0.011 0.000 0.310 182 S C -0.832 173.952 174.600 0.308 0.000 1.096 182 S CA -0.384 57.966 58.200 0.250 0.000 1.095 182 S CB 0.818 64.236 63.200 0.364 0.000 1.007 182 S HN 0.803 nan 8.310 nan 0.000 0.474 183 T N 5.432 120.055 114.554 0.116 0.000 2.815 183 T HA 0.391 4.734 4.350 -0.011 0.000 0.289 183 T C -0.984 173.514 174.700 -0.336 0.000 1.000 183 T CA -0.421 61.633 62.100 -0.077 0.000 0.958 183 T CB 1.008 69.847 68.868 -0.048 0.000 0.944 183 T HN 0.512 nan 8.240 nan 0.000 0.442 184 L N 4.525 125.299 121.223 -0.748 0.000 2.255 184 L HA 0.486 4.819 4.340 -0.011 0.000 0.289 184 L C -0.071 176.537 176.870 -0.437 0.000 1.046 184 L CA 0.136 54.490 54.840 -0.810 0.000 0.816 184 L CB 0.448 41.678 42.059 -1.381 0.000 1.197 184 L HN 0.554 nan 8.230 nan 0.000 0.427 185 T N 6.657 121.051 114.554 -0.266 0.000 2.767 185 T HA 0.629 4.972 4.350 -0.011 0.000 0.288 185 T C 0.050 174.683 174.700 -0.112 0.000 0.963 185 T CA -0.188 61.812 62.100 -0.168 0.000 1.019 185 T CB 0.623 69.422 68.868 -0.115 0.000 0.923 185 T HN 0.469 nan 8.240 nan 0.000 0.468 186 L N 1.833 123.009 121.223 -0.080 0.000 2.194 186 L HA 0.679 5.012 4.340 -0.011 0.000 0.248 186 L C 0.613 177.489 176.870 0.010 0.000 1.071 186 L CA -1.300 53.539 54.840 -0.002 0.000 0.901 186 L CB 1.967 44.077 42.059 0.085 0.000 1.497 186 L HN 0.592 nan 8.230 nan 0.000 0.442 187 T N -3.604 110.986 114.554 0.061 0.000 2.944 187 T HA 0.260 4.603 4.350 -0.011 0.000 0.284 187 T C 0.629 175.394 174.700 0.109 0.000 1.010 187 T CA -0.785 61.349 62.100 0.058 0.000 1.025 187 T CB 2.054 70.956 68.868 0.057 0.000 1.079 187 T HN 0.592 nan 8.240 nan 0.000 0.516 188 K N 0.436 120.889 120.400 0.088 0.000 2.044 188 K HA -0.209 4.104 4.320 -0.011 0.000 0.210 188 K C 1.501 178.205 176.600 0.173 0.000 1.049 188 K CA 1.981 58.351 56.287 0.138 0.000 0.927 188 K CB -0.315 32.238 32.500 0.088 0.000 0.713 188 K HN 0.623 nan 8.250 nan 0.000 0.443 189 D N 0.528 120.996 120.400 0.113 0.000 2.103 189 D HA -0.219 4.414 4.640 -0.011 0.000 0.190 189 D C 1.870 178.243 176.300 0.123 0.000 0.997 189 D CA 1.314 55.369 54.000 0.092 0.000 0.833 189 D CB -0.214 40.623 40.800 0.063 0.000 0.961 189 D HN 0.399 nan 8.370 nan 0.000 0.447 190 E N -0.448 119.846 120.200 0.157 0.000 2.085 190 E HA -0.227 4.116 4.350 -0.011 0.000 0.194 190 E C 2.179 179.003 176.600 0.374 0.000 0.994 190 E CA 0.819 57.357 56.400 0.231 0.000 0.801 190 E CB -0.136 29.682 29.700 0.197 0.000 0.743 190 E HN 0.289 nan 8.360 nan 0.000 0.453 191 Y N 1.490 121.921 120.300 0.219 0.000 2.145 191 Y HA -0.201 4.342 4.550 -0.011 0.000 0.286 191 Y C 1.992 178.056 175.900 0.273 0.000 1.145 191 Y CA 2.048 60.315 58.100 0.278 0.000 1.148 191 Y CB -0.294 38.229 38.460 0.105 0.000 0.981 191 Y HN 0.010 nan 8.280 nan 0.000 0.507 192 E N -0.098 120.117 120.200 0.026 0.000 2.265 192 E HA -0.156 4.187 4.350 -0.011 0.000 0.196 192 E C 1.728 178.253 176.600 -0.126 0.000 0.996 192 E CA 0.959 57.297 56.400 -0.103 0.000 0.832 192 E CB -0.044 29.663 29.700 0.012 0.000 0.756 192 E HN 0.456 nan 8.360 nan 0.000 0.491 193 R N -0.647 119.771 120.500 -0.137 0.000 2.320 193 R HA 0.127 4.460 4.340 -0.011 0.000 0.211 193 R C -0.205 175.726 176.300 -0.616 0.000 0.931 193 R CA 0.159 56.057 56.100 -0.338 0.000 1.071 193 R CB 0.162 30.224 30.300 -0.396 0.000 1.025 193 R HN 0.223 nan 8.270 nan 0.000 0.495 194 H N -1.835 117.194 119.070 -0.068 0.000 2.797 194 H HA 0.220 4.770 4.556 -0.011 0.000 0.372 194 H C 0.168 175.444 175.328 -0.087 0.000 1.168 194 H CA -0.784 55.196 56.048 -0.114 0.000 1.163 194 H CB 1.743 31.378 29.762 -0.213 0.000 1.778 194 H HN -0.212 nan 8.280 nan 0.000 0.551 195 N N -0.411 118.276 118.700 -0.021 0.000 2.591 195 N HA 0.099 4.832 4.740 -0.011 0.000 0.200 195 N C -0.278 175.201 175.510 -0.053 0.000 1.040 195 N CA 0.389 53.431 53.050 -0.013 0.000 0.911 195 N CB 0.744 39.211 38.487 -0.033 0.000 1.259 195 N HN 0.387 nan 8.380 nan 0.000 0.438 196 S N -0.258 115.327 115.700 -0.192 0.000 2.554 196 S HA 0.412 4.875 4.470 -0.011 0.000 0.278 196 S C -1.437 172.879 174.600 -0.474 0.000 1.242 196 S CA -0.195 57.858 58.200 -0.245 0.000 1.051 196 S CB 0.629 63.723 63.200 -0.176 0.000 0.986 196 S HN 0.238 nan 8.310 nan 0.000 0.502 197 Y N 0.997 121.077 120.300 -0.367 0.000 2.331 197 Y HA 0.358 4.902 4.550 -0.012 0.000 0.326 197 Y C 0.363 176.208 175.900 -0.091 0.000 1.020 197 Y CA -0.651 57.342 58.100 -0.179 0.000 1.136 197 Y CB 1.678 39.982 38.460 -0.260 0.000 1.157 197 Y HN 0.494 nan 8.280 nan 0.000 0.444 198 T N 1.751 116.345 114.554 0.066 0.000 2.932 198 T HA 0.491 4.834 4.350 -0.011 0.000 0.289 198 T C -1.216 173.318 174.700 -0.277 0.000 1.039 198 T CA -0.622 61.438 62.100 -0.068 0.000 1.024 198 T CB 1.742 70.552 68.868 -0.096 0.000 1.090 198 T HN 0.663 nan 8.240 nan 0.000 0.496 199 c N 2.347 120.683 118.600 -0.440 0.000 2.381 199 c HA 0.641 5.204 4.570 -0.011 0.000 0.328 199 c C -0.599 173.228 174.090 -0.438 0.000 1.190 199 c CA -0.419 55.441 56.329 -0.780 0.000 1.369 199 c CB -0.236 41.811 42.510 -0.771 0.000 2.029 199 c HN 1.021 nan 8.230 nan 0.000 0.448 200 E N 3.359 123.320 120.200 -0.399 0.000 2.218 200 E HA 0.714 5.057 4.350 -0.011 0.000 0.263 200 E C -0.879 175.593 176.600 -0.213 0.000 0.879 200 E CA -0.211 56.045 56.400 -0.239 0.000 0.762 200 E CB 1.762 31.360 29.700 -0.170 0.000 1.166 200 E HN 0.885 nan 8.360 nan 0.000 0.415 201 A N 3.021 125.737 122.820 -0.173 0.000 2.343 201 A HA 0.611 4.924 4.320 -0.011 0.000 0.316 201 A C -0.672 176.855 177.584 -0.096 0.000 1.104 201 A CA -0.661 51.285 52.037 -0.152 0.000 0.768 201 A CB 1.639 20.519 19.000 -0.200 0.000 1.213 201 A HN 0.515 nan 8.150 nan 0.000 0.456 202 T N 2.560 117.078 114.554 -0.060 0.000 2.771 202 T HA 0.545 4.888 4.350 -0.011 0.000 0.281 202 T C -0.562 174.156 174.700 0.030 0.000 0.982 202 T CA -0.127 61.962 62.100 -0.019 0.000 0.978 202 T CB 0.458 69.315 68.868 -0.020 0.000 0.930 202 T HN 0.687 nan 8.240 nan 0.000 0.447 203 H N 2.092 121.114 119.070 -0.080 0.000 2.851 203 H HA 0.234 4.783 4.556 -0.012 0.000 0.372 203 H C 0.768 176.078 175.328 -0.031 0.000 1.158 203 H CA -0.852 55.153 56.048 -0.072 0.000 1.159 203 H CB 1.773 31.471 29.762 -0.107 0.000 1.757 203 H HN 0.675 nan 8.280 nan 0.000 0.546 204 K N 0.715 120.859 120.400 -0.427 0.000 2.360 204 K HA -0.106 4.207 4.320 -0.011 0.000 0.201 204 K C 1.082 177.602 176.600 -0.133 0.000 1.046 204 K CA 1.912 58.045 56.287 -0.257 0.000 0.940 204 K CB -0.221 32.114 32.500 -0.275 0.000 0.748 204 K HN 0.452 nan 8.250 nan 0.000 0.465 205 T N -2.231 112.288 114.554 -0.058 0.000 3.160 205 T HA 0.034 4.378 4.350 -0.011 0.000 0.257 205 T C 0.491 175.237 174.700 0.076 0.000 1.147 205 T CA -0.064 62.092 62.100 0.094 0.000 1.064 205 T CB 0.100 69.133 68.868 0.275 0.000 0.949 205 T HN 0.174 nan 8.240 nan 0.000 0.526 206 S N -0.992 114.734 115.700 0.044 0.000 2.541 206 S HA 0.443 4.906 4.470 -0.011 0.000 0.271 206 S C 0.812 175.417 174.600 0.008 0.000 1.133 206 S CA -0.569 57.649 58.200 0.030 0.000 0.876 206 S CB 1.660 64.883 63.200 0.038 0.000 1.105 206 S HN 0.154 nan 8.310 nan 0.000 0.470 207 T N 2.156 116.713 114.554 0.004 0.000 2.812 207 T HA 0.113 4.456 4.350 -0.011 0.000 0.264 207 T C 0.576 175.272 174.700 -0.007 0.000 1.042 207 T CA 0.888 62.987 62.100 -0.003 0.000 1.140 207 T CB -0.103 68.763 68.868 -0.002 0.000 0.870 207 T HN 0.517 nan 8.240 nan 0.000 0.445 208 S N 1.524 117.221 115.700 -0.005 0.000 2.593 208 S HA 0.517 4.981 4.470 -0.011 0.000 0.297 208 S C -2.586 172.004 174.600 -0.016 0.000 1.112 208 S CA -1.328 56.865 58.200 -0.012 0.000 1.043 208 S CB 1.536 64.729 63.200 -0.012 0.000 1.054 208 S HN 0.063 nan 8.310 nan 0.000 0.516 209 P HA 0.156 nan 4.420 nan 0.000 0.268 209 P C -0.805 176.468 177.300 -0.046 0.000 1.208 209 P CA -0.219 62.857 63.100 -0.041 0.000 0.777 209 P CB 0.285 31.953 31.700 -0.054 0.000 0.875 210 I N 2.541 123.075 120.570 -0.061 0.000 2.301 210 I HA 0.153 4.316 4.170 -0.011 0.000 0.292 210 I C 0.028 176.089 176.117 -0.093 0.000 1.046 210 I CA -0.319 60.942 61.300 -0.065 0.000 1.282 210 I CB 0.478 38.434 38.000 -0.073 0.000 1.409 210 I HN 0.020 nan 8.210 nan 0.000 0.484 211 V N 6.999 126.865 119.914 -0.081 0.000 2.532 211 V HA 0.500 4.613 4.120 -0.011 0.000 0.295 211 V C -0.013 176.025 176.094 -0.094 0.000 1.041 211 V CA -0.723 61.518 62.300 -0.099 0.000 0.926 211 V CB 2.148 33.923 31.823 -0.079 0.000 0.992 211 V HN 0.594 nan 8.190 nan 0.000 0.457 212 K N 2.436 122.765 120.400 -0.118 0.000 2.615 212 K HA 0.618 4.931 4.320 -0.011 0.000 0.249 212 K C -0.752 175.804 176.600 -0.075 0.000 0.977 212 K CA -0.095 56.136 56.287 -0.094 0.000 0.833 212 K CB 1.907 34.336 32.500 -0.119 0.000 1.208 212 K HN 0.961 nan 8.250 nan 0.000 0.443 213 S N 1.817 117.505 115.700 -0.020 0.000 2.667 213 S HA 0.857 5.320 4.470 -0.011 0.000 0.292 213 S C -1.047 173.628 174.600 0.125 0.000 1.126 213 S CA -0.924 57.288 58.200 0.020 0.000 0.881 213 S CB 1.198 64.379 63.200 -0.031 0.000 1.132 213 S HN 0.505 nan 8.310 nan 0.000 0.492 214 F N -0.448 119.547 119.950 0.076 0.000 2.596 214 F HA 0.748 5.268 4.527 -0.012 0.000 0.311 214 F C -1.737 174.145 175.800 0.137 0.000 1.116 214 F CA -1.006 57.041 58.000 0.077 0.000 0.957 214 F CB 1.064 40.097 39.000 0.055 0.000 1.250 214 F HN 0.462 nan 8.300 nan 0.000 0.444 215 N N 3.583 122.382 118.700 0.165 0.000 2.400 215 N HA 0.398 5.131 4.740 -0.011 0.000 0.288 215 N C 0.574 176.241 175.510 0.261 0.000 1.024 215 N CA -0.754 52.344 53.050 0.080 0.000 0.894 215 N CB 2.140 40.660 38.487 0.056 0.000 1.173 215 N HN 0.733 nan 8.380 nan 0.000 0.487 216 R N 0.715 121.352 120.500 0.229 0.000 2.241 216 R HA -0.070 4.263 4.340 -0.011 0.000 0.224 216 R C 0.695 177.084 176.300 0.149 0.000 1.101 216 R CA 0.910 57.169 56.100 0.265 0.000 0.995 216 R CB -0.032 30.372 30.300 0.173 0.000 0.870 216 R HN 0.559 nan 8.270 nan 0.000 0.463 217 N N 0.118 118.879 118.700 0.101 0.000 2.214 217 N HA -0.025 4.708 4.740 -0.011 0.000 0.214 217 N C 0.695 176.242 175.510 0.062 0.000 1.132 217 N CA 0.047 53.136 53.050 0.064 0.000 0.856 217 N CB 0.376 38.885 38.487 0.036 0.000 1.020 217 N HN 0.024 nan 8.380 nan 0.000 0.509 218 E N 0.615 120.866 120.200 0.085 0.000 2.023 218 E HA -0.081 4.262 4.350 -0.011 0.000 0.196 218 E C 0.843 177.474 176.600 0.051 0.000 1.003 218 E CA 1.457 57.898 56.400 0.069 0.000 0.809 218 E CB -0.065 29.688 29.700 0.089 0.000 0.755 218 E HN 0.709 nan 8.360 nan 0.000 0.449 219 C N 0.000 119.332 119.300 0.053 0.000 2.653 219 C HA 0.000 4.453 4.460 -0.011 0.000 0.325 219 C CA 0.000 59.041 59.018 0.038 0.000 1.963 219 C CB 0.000 27.759 27.740 0.032 0.000 2.134 219 C HN 0.000 nan 8.230 nan 0.000 0.568