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 1lp9_1_L DATA FIRST_RESID 0 DATA SEQUENCE MDSVTQTEGL VTLTEGLPVM LNcTYQSTYS PFLFWYVQHL NEAPKLLLKS DATA SEQUENCE FTDNKRPEHQ XGFHATLHKS SSSFHLQKSS AQLSDSALYY cALFXXLASS DATA SEQUENCE SFSKLVFGQG TSLSVVPNIQ NPEPAVYQLK XXDPRSQDST LcLFTDFDSQ DATA SEQUENCE INVPKTMESG TFITDKTVLD MKAMDSKSNG AIAWSNQTSF TcQDIFKET 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.297 176.300 -0.005 0.000 1.140 0 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 0 M CB 0.000 32.581 32.600 -0.031 0.000 1.302 1 D N 1.537 121.938 120.400 0.002 0.000 2.800 1 D HA -0.070 4.570 4.640 -0.001 0.000 0.248 1 D C -1.103 175.210 176.300 0.022 0.000 1.091 1 D CA 1.478 55.483 54.000 0.010 0.000 0.746 1 D CB -1.446 39.354 40.800 -0.001 0.000 1.062 1 D HN 0.912 nan 8.370 nan 0.000 0.431 2 S N -2.406 113.319 115.700 0.042 0.000 2.661 2 S HA 0.867 5.337 4.470 -0.001 0.000 0.285 2 S C -0.438 174.210 174.600 0.080 0.000 1.138 2 S CA -0.827 57.402 58.200 0.049 0.000 0.855 2 S CB 3.288 66.512 63.200 0.041 0.000 1.136 2 S HN 0.050 nan 8.310 nan 0.000 0.484 3 V N 0.848 120.807 119.914 0.074 0.000 2.789 3 V HA 0.727 4.846 4.120 -0.001 0.000 0.311 3 V C -0.741 175.404 176.094 0.086 0.000 1.073 3 V CA -0.399 61.956 62.300 0.091 0.000 0.921 3 V CB 2.242 34.099 31.823 0.057 0.000 1.009 3 V HN 1.082 nan 8.190 nan 0.000 0.426 4 T N 4.469 119.080 114.554 0.096 0.000 2.881 4 T HA 0.519 4.868 4.350 -0.001 0.000 0.291 4 T C -0.711 174.054 174.700 0.109 0.000 0.990 4 T CA -0.492 61.661 62.100 0.088 0.000 0.976 4 T CB 1.398 70.308 68.868 0.071 0.000 0.970 4 T HN 0.668 nan 8.240 nan 0.000 0.438 5 Q N 0.971 120.835 119.800 0.106 0.000 2.359 5 Q HA 0.481 4.821 4.340 -0.001 0.000 0.275 5 Q C -0.264 175.801 176.000 0.108 0.000 1.082 5 Q CA -1.006 54.876 55.803 0.132 0.000 0.849 5 Q CB 1.517 30.339 28.738 0.139 0.000 1.377 5 Q HN 0.498 nan 8.270 nan 0.000 0.452 6 T N 2.436 117.059 114.554 0.115 0.000 2.866 6 T HA -0.017 4.332 4.350 -0.001 0.000 0.293 6 T C -0.269 174.467 174.700 0.061 0.000 1.005 6 T CA 0.580 62.722 62.100 0.070 0.000 1.162 6 T CB 0.025 68.928 68.868 0.058 0.000 0.968 6 T HN 0.320 nan 8.240 nan 0.000 0.530 7 E N 1.646 121.872 120.200 0.043 0.000 2.277 7 E HA 0.529 4.879 4.350 -0.001 0.000 0.274 7 E C 0.796 177.414 176.600 0.029 0.000 1.022 7 E CA -0.527 55.895 56.400 0.037 0.000 0.853 7 E CB 1.185 30.903 29.700 0.032 0.000 1.086 7 E HN 0.921 nan 8.360 nan 0.000 0.397 8 G N 1.018 109.834 108.800 0.027 0.000 2.746 8 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.685 8 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.685 8 G C -0.932 173.983 174.900 0.025 0.000 1.350 8 G CA -0.798 44.316 45.100 0.024 0.000 0.837 8 G HN 0.421 nan 8.290 nan 0.000 0.564 9 L N -0.068 121.170 121.223 0.025 0.000 2.455 9 L HA 0.560 4.899 4.340 -0.001 0.000 0.272 9 L C 0.604 177.489 176.870 0.025 0.000 1.174 9 L CA -0.095 54.762 54.840 0.028 0.000 0.869 9 L CB 1.212 43.290 42.059 0.031 0.000 1.130 9 L HN 0.728 nan 8.230 nan 0.000 0.474 10 V N 5.195 125.124 119.914 0.025 0.000 2.328 10 V HA 0.351 4.471 4.120 -0.001 0.000 0.278 10 V C 0.207 176.311 176.094 0.017 0.000 1.021 10 V CA -0.411 61.897 62.300 0.013 0.000 0.838 10 V CB 1.147 32.970 31.823 0.000 0.000 0.999 10 V HN 0.899 nan 8.190 nan 0.000 0.447 11 T N 6.875 121.438 114.554 0.016 0.000 2.767 11 T HA 0.652 5.001 4.350 -0.001 0.000 0.284 11 T C -0.709 173.998 174.700 0.011 0.000 0.973 11 T CA -0.219 61.894 62.100 0.021 0.000 0.996 11 T CB 1.154 70.039 68.868 0.028 0.000 0.927 11 T HN 0.348 nan 8.240 nan 0.000 0.456 12 L N 3.424 124.653 121.223 0.010 0.000 2.436 12 L HA 0.489 4.828 4.340 -0.001 0.000 0.268 12 L C -0.054 176.818 176.870 0.003 0.000 0.974 12 L CA -0.239 54.601 54.840 -0.001 0.000 0.826 12 L CB 2.067 44.119 42.059 -0.012 0.000 1.291 12 L HN 0.556 nan 8.230 nan 0.000 0.406 13 T N 3.589 118.142 114.554 -0.001 0.000 2.888 13 T HA 0.191 4.541 4.350 -0.001 0.000 0.301 13 T C -0.219 174.477 174.700 -0.008 0.000 1.001 13 T CA -0.217 61.882 62.100 -0.002 0.000 1.147 13 T CB 0.074 68.940 68.868 -0.003 0.000 0.931 13 T HN 0.705 nan 8.240 nan 0.000 0.541 14 E N 1.939 122.136 120.200 -0.005 0.000 2.568 14 E HA 0.209 4.559 4.350 -0.001 0.000 0.262 14 E C 1.198 177.788 176.600 -0.017 0.000 0.961 14 E CA 0.154 56.549 56.400 -0.009 0.000 0.945 14 E CB -0.170 29.526 29.700 -0.006 0.000 0.924 14 E HN 0.854 nan 8.360 nan 0.000 0.467 15 G N 2.594 111.379 108.800 -0.025 0.000 2.217 15 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.246 15 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.246 15 G C 0.134 175.014 174.900 -0.033 0.000 0.990 15 G CA 0.131 45.214 45.100 -0.029 0.000 0.627 15 G HN 0.440 nan 8.290 nan 0.000 0.522 16 L N 1.320 122.523 121.223 -0.034 0.000 2.375 16 L HA 0.508 4.848 4.340 -0.001 0.000 0.268 16 L C -1.987 174.852 176.870 -0.052 0.000 1.058 16 L CA -2.346 52.472 54.840 -0.036 0.000 0.803 16 L CB 1.196 43.238 42.059 -0.028 0.000 1.212 16 L HN -0.126 nan 8.230 nan 0.000 0.451 17 P HA 0.072 nan 4.420 nan 0.000 0.271 17 P C -0.757 176.492 177.300 -0.086 0.000 1.216 17 P CA -0.222 62.836 63.100 -0.069 0.000 0.776 17 P CB 0.719 32.389 31.700 -0.050 0.000 0.881 18 V N 4.980 124.820 119.914 -0.122 0.000 2.465 18 V HA 0.386 4.506 4.120 -0.001 0.000 0.279 18 V C 0.385 176.387 176.094 -0.153 0.000 1.045 18 V CA 0.231 62.450 62.300 -0.136 0.000 0.938 18 V CB 0.782 32.515 31.823 -0.151 0.000 0.986 18 V HN 0.555 nan 8.190 nan 0.000 0.467 19 M N 6.749 126.262 119.600 -0.145 0.000 2.098 19 M HA 0.476 4.956 4.480 -0.001 0.000 0.265 19 M C -1.631 174.577 176.300 -0.154 0.000 0.940 19 M CA -0.157 55.053 55.300 -0.150 0.000 1.007 19 M CB 1.361 33.893 32.600 -0.113 0.000 1.823 19 M HN 0.459 nan 8.290 nan 0.000 0.453 20 L N 4.188 125.301 121.223 -0.184 0.000 2.305 20 L HA 0.515 4.855 4.340 -0.001 0.000 0.284 20 L C 0.135 177.036 176.870 0.051 0.000 1.013 20 L CA -0.810 53.972 54.840 -0.097 0.000 0.819 20 L CB 1.559 43.513 42.059 -0.175 0.000 1.227 20 L HN 0.516 nan 8.230 nan 0.000 0.417 21 N N 1.826 120.553 118.700 0.044 0.000 2.529 21 N HA 0.294 5.033 4.740 -0.001 0.000 0.278 21 N C -0.844 174.907 175.510 0.402 0.000 1.146 21 N CA -0.183 52.912 53.050 0.074 0.000 0.980 21 N CB 1.999 40.400 38.487 -0.144 0.000 1.124 21 N HN 0.525 nan 8.380 nan 0.000 0.458 22 c N 1.938 120.922 118.600 0.641 0.000 2.599 22 c HA 0.567 5.137 4.570 -0.001 0.000 0.354 22 c C -0.075 174.247 174.090 0.387 0.000 1.092 22 c CA -0.398 56.179 56.329 0.413 0.000 1.280 22 c CB -0.208 42.474 42.510 0.286 0.000 1.829 22 c HN 0.877 nan 8.230 nan 0.000 0.454 23 T N 2.633 117.343 114.554 0.259 0.000 2.940 23 T HA 0.916 5.266 4.350 -0.001 0.000 0.288 23 T C -0.871 173.923 174.700 0.157 0.000 1.045 23 T CA -0.455 61.732 62.100 0.145 0.000 1.018 23 T CB 1.818 70.721 68.868 0.058 0.000 1.151 23 T HN 1.273 nan 8.240 nan 0.000 0.529 24 Y N -1.815 118.497 120.300 0.020 0.000 2.670 24 Y HA 0.710 5.260 4.550 -0.000 0.000 0.334 24 Y C -1.519 174.367 175.900 -0.023 0.000 1.185 24 Y CA -1.376 56.718 58.100 -0.010 0.000 1.053 24 Y CB 1.354 39.791 38.460 -0.038 0.000 1.298 24 Y HN 0.707 nan 8.280 nan 0.000 0.459 25 Q N 1.549 121.440 119.800 0.152 0.000 2.310 25 Q HA 0.604 4.943 4.340 -0.001 0.000 0.270 25 Q C -1.479 174.610 176.000 0.148 0.000 1.025 25 Q CA -0.941 54.902 55.803 0.067 0.000 0.772 25 Q CB 2.372 31.113 28.738 0.005 0.000 1.253 25 Q HN 0.718 nan 8.270 nan 0.000 0.450 26 S N 1.112 116.900 115.700 0.146 0.000 2.594 26 S HA 0.310 4.779 4.470 -0.001 0.000 0.296 26 S C 0.472 175.040 174.600 -0.053 0.000 1.124 26 S CA -0.403 57.839 58.200 0.070 0.000 1.011 26 S CB 1.544 64.811 63.200 0.112 0.000 1.016 26 S HN 0.597 nan 8.310 nan 0.000 0.485 27 T N 3.939 118.392 114.554 -0.169 0.000 2.777 27 T HA 0.087 4.437 4.350 -0.001 0.000 0.266 27 T C -0.084 174.268 174.700 -0.579 0.000 1.040 27 T CA 1.547 63.393 62.100 -0.424 0.000 1.141 27 T CB -0.237 68.264 68.868 -0.610 0.000 0.868 27 T HN 0.671 nan 8.240 nan 0.000 0.444 28 Y N 0.068 120.363 120.300 -0.008 0.000 2.654 28 Y HA 0.513 5.063 4.550 -0.001 0.000 0.327 28 Y C 0.748 176.611 175.900 -0.061 0.000 1.122 28 Y CA -1.347 56.744 58.100 -0.016 0.000 1.227 28 Y CB 0.754 39.217 38.460 0.005 0.000 1.370 28 Y HN -0.189 nan 8.280 nan 0.000 0.528 29 S N 3.479 119.235 115.700 0.094 0.000 2.575 29 S HA 0.052 4.521 4.470 -0.001 0.000 0.295 29 S C -2.375 171.983 174.600 -0.403 0.000 1.267 29 S CA -1.044 57.071 58.200 -0.141 0.000 1.074 29 S CB -0.152 62.962 63.200 -0.144 0.000 0.829 29 S HN 0.245 nan 8.310 nan 0.000 0.497 30 P HA 0.438 nan 4.420 nan 0.000 0.284 30 P C -1.194 175.443 177.300 -1.106 0.000 1.258 30 P CA -0.441 62.269 63.100 -0.649 0.000 0.824 30 P CB 0.444 31.749 31.700 -0.658 0.000 1.038 31 F N 1.457 121.202 119.950 -0.342 0.000 2.536 31 F HA 0.418 4.945 4.527 -0.000 0.000 0.322 31 F C -0.236 175.202 175.800 -0.604 0.000 1.144 31 F CA -0.731 56.967 58.000 -0.503 0.000 0.924 31 F CB 1.548 40.455 39.000 -0.155 0.000 1.181 31 F HN -0.022 nan 8.300 nan 0.000 0.438 32 L N 3.309 123.932 121.223 -1.000 0.000 2.323 32 L HA 0.737 5.077 4.340 -0.001 0.000 0.265 32 L C -1.053 175.024 176.870 -1.322 0.000 1.012 32 L CA -0.773 53.511 54.840 -0.926 0.000 0.820 32 L CB 1.717 43.210 42.059 -0.943 0.000 1.334 32 L HN 0.360 nan 8.230 nan 0.000 0.427 33 F N -1.012 118.909 119.950 -0.048 0.000 2.601 33 F HA 0.507 5.034 4.527 -0.001 0.000 0.309 33 F C -1.149 174.784 175.800 0.223 0.000 1.089 33 F CA -0.683 57.427 58.000 0.184 0.000 0.940 33 F CB 1.545 40.648 39.000 0.173 0.000 1.273 33 F HN 0.254 nan 8.300 nan 0.000 0.450 34 W N 1.603 123.177 121.300 0.456 0.000 2.529 34 W HA 0.639 5.299 4.660 -0.001 0.000 0.321 34 W C -1.265 175.440 176.519 0.310 0.000 1.047 34 W CA -0.514 57.050 57.345 0.365 0.000 1.216 34 W CB 1.298 30.863 29.460 0.175 0.000 1.357 34 W HN 0.291 nan 8.180 nan 0.000 0.489 35 Y N 1.780 122.387 120.300 0.511 0.000 2.509 35 Y HA 0.665 5.215 4.550 -0.000 0.000 0.341 35 Y C -0.371 175.702 175.900 0.290 0.000 1.038 35 Y CA -1.280 57.037 58.100 0.362 0.000 1.089 35 Y CB 1.941 40.632 38.460 0.385 0.000 1.241 35 Y HN 0.098 nan 8.280 nan 0.000 0.468 36 V N 3.578 123.610 119.914 0.197 0.000 2.656 36 V HA 0.500 4.620 4.120 -0.001 0.000 0.307 36 V C -1.407 174.650 176.094 -0.062 0.000 1.051 36 V CA -0.461 61.756 62.300 -0.138 0.000 0.893 36 V CB 1.898 33.498 31.823 -0.372 0.000 0.999 36 V HN 0.831 nan 8.190 nan 0.000 0.426 37 Q N 5.518 125.211 119.800 -0.179 0.000 2.320 37 Q HA 0.404 4.744 4.340 -0.001 0.000 0.268 37 Q C -1.230 174.659 176.000 -0.185 0.000 1.023 37 Q CA -0.659 55.105 55.803 -0.065 0.000 0.744 37 Q CB 1.057 29.830 28.738 0.058 0.000 1.246 37 Q HN 0.897 nan 8.270 nan 0.000 0.462 38 H N 2.277 121.307 119.070 -0.067 0.000 2.547 38 H HA 0.111 4.667 4.556 -0.000 0.000 0.362 38 H C 0.104 175.422 175.328 -0.018 0.000 1.181 38 H CA -0.335 55.685 56.048 -0.047 0.000 1.376 38 H CB 1.144 30.893 29.762 -0.022 0.000 1.488 38 H HN 0.536 nan 8.280 nan 0.000 0.583 39 L N 3.337 124.625 121.223 0.108 0.000 2.640 39 L HA -0.171 4.169 4.340 -0.001 0.000 0.280 39 L C 0.212 177.121 176.870 0.066 0.000 1.229 39 L CA 0.071 54.951 54.840 0.067 0.000 0.919 39 L CB -0.432 41.666 42.059 0.065 0.000 1.168 39 L HN 0.693 nan 8.230 nan 0.000 0.496 40 N N 3.231 121.959 118.700 0.046 0.000 2.738 40 N HA -0.198 4.542 4.740 -0.001 0.000 0.249 40 N C -0.608 174.926 175.510 0.040 0.000 1.047 40 N CA 1.167 54.238 53.050 0.036 0.000 0.707 40 N CB -0.948 37.557 38.487 0.031 0.000 0.937 40 N HN 0.806 nan 8.380 nan 0.000 0.545 41 E N -1.179 119.050 120.200 0.048 0.000 2.449 41 E HA 0.696 5.045 4.350 -0.001 0.000 0.278 41 E C -0.693 175.934 176.600 0.045 0.000 0.992 41 E CA -0.888 55.543 56.400 0.051 0.000 0.807 41 E CB 1.454 31.201 29.700 0.078 0.000 1.350 41 E HN 0.194 nan 8.360 nan 0.000 0.462 42 A N 1.724 124.569 122.820 0.042 0.000 2.388 42 A HA 0.473 4.792 4.320 -0.001 0.000 0.257 42 A C -2.324 175.296 177.584 0.060 0.000 1.095 42 A CA -1.065 50.994 52.037 0.036 0.000 0.791 42 A CB -0.313 18.705 19.000 0.031 0.000 1.029 42 A HN 0.186 nan 8.150 nan 0.000 0.489 43 P HA 0.229 nan 4.420 nan 0.000 0.267 43 P C -0.750 176.660 177.300 0.183 0.000 1.200 43 P CA 0.193 63.361 63.100 0.114 0.000 0.772 43 P CB 0.428 32.133 31.700 0.008 0.000 0.855 44 K N 1.653 122.186 120.400 0.221 0.000 2.502 44 K HA 0.525 4.844 4.320 -0.001 0.000 0.257 44 K C -1.215 175.310 176.600 -0.126 0.000 0.938 44 K CA -1.258 55.099 56.287 0.116 0.000 0.819 44 K CB 1.147 33.673 32.500 0.044 0.000 1.333 44 K HN 0.133 nan 8.250 nan 0.000 0.434 45 L N 2.824 123.759 121.223 -0.479 0.000 2.499 45 L HA 0.063 4.403 4.340 -0.001 0.000 0.273 45 L C 0.251 176.850 176.870 -0.451 0.000 1.195 45 L CA 0.051 54.355 54.840 -0.895 0.000 0.882 45 L CB 0.744 42.400 42.059 -0.671 0.000 1.133 45 L HN 0.928 nan 8.230 nan 0.000 0.483 46 L N 5.485 126.514 121.223 -0.324 0.000 2.515 46 L HA 0.460 4.800 4.340 -0.001 0.000 0.202 46 L C -0.464 176.319 176.870 -0.145 0.000 1.056 46 L CA 0.626 55.311 54.840 -0.258 0.000 0.847 46 L CB 0.357 42.385 42.059 -0.051 0.000 1.131 46 L HN 0.668 nan 8.230 nan 0.000 0.484 47 L N -3.262 118.033 121.223 0.120 0.000 2.720 47 L HA 0.591 4.931 4.340 -0.001 0.000 0.261 47 L C -1.409 175.694 176.870 0.388 0.000 1.046 47 L CA -0.981 54.024 54.840 0.276 0.000 0.886 47 L CB 1.479 43.730 42.059 0.320 0.000 1.493 47 L HN -0.163 nan 8.230 nan 0.000 0.407 48 K N -0.369 120.243 120.400 0.354 0.000 2.318 48 K HA 0.525 4.845 4.320 -0.001 0.000 0.249 48 K C 0.296 176.909 176.600 0.021 0.000 0.942 48 K CA -0.145 56.237 56.287 0.159 0.000 0.808 48 K CB 2.039 34.789 32.500 0.416 0.000 1.189 48 K HN 0.791 nan 8.250 nan 0.000 0.428 49 S N 1.153 116.515 115.700 -0.562 0.000 2.555 49 S HA 0.024 4.493 4.470 -0.001 0.000 0.230 49 S C 0.604 175.027 174.600 -0.296 0.000 0.978 49 S CA 0.028 57.896 58.200 -0.554 0.000 0.934 49 S CB -0.520 61.931 63.200 -1.249 0.000 0.766 49 S HN 0.415 nan 8.310 nan 0.000 0.533 50 F N 3.281 123.220 119.950 -0.018 0.000 2.514 50 F HA 0.323 4.850 4.527 -0.000 0.000 0.309 50 F C 1.515 177.355 175.800 0.068 0.000 1.279 50 F CA 1.057 59.092 58.000 0.059 0.000 1.304 50 F CB 0.012 39.063 39.000 0.084 0.000 1.223 50 F HN 0.345 nan 8.300 nan 0.000 0.563 51 T N -1.157 113.591 114.554 0.323 0.000 4.025 51 T HA -0.169 4.181 4.350 -0.001 0.000 0.370 51 T C -0.160 174.621 174.700 0.134 0.000 0.759 51 T CA -0.182 62.026 62.100 0.181 0.000 2.034 51 T CB -2.242 66.713 68.868 0.145 0.000 1.813 51 T HN 0.800 nan 8.240 nan 0.000 0.895 52 D N 0.973 121.461 120.400 0.147 0.000 3.057 52 D HA -0.198 4.442 4.640 -0.001 0.000 0.206 52 D C 0.538 176.877 176.300 0.064 0.000 1.152 52 D CA 2.364 56.429 54.000 0.108 0.000 0.654 52 D CB -0.512 40.342 40.800 0.090 0.000 1.069 52 D HN 0.979 nan 8.370 nan 0.000 0.403 53 N N -0.517 118.215 118.700 0.053 0.000 4.193 53 N HA -0.067 4.672 4.740 -0.001 0.000 0.161 53 N C 0.054 175.571 175.510 0.013 0.000 1.406 53 N CA -0.131 52.934 53.050 0.024 0.000 0.884 53 N CB 0.149 38.653 38.487 0.029 0.000 1.738 53 N HN -0.035 nan 8.380 nan 0.000 0.780 54 K N 0.081 120.472 120.400 -0.014 0.000 6.001 54 K HA -0.274 4.046 4.320 -0.001 0.000 0.277 54 K C 0.063 176.674 176.600 0.018 0.000 0.834 54 K CA 0.792 57.047 56.287 -0.054 0.000 0.935 54 K CB -1.120 31.322 32.500 -0.098 0.000 0.754 54 K HN 0.573 nan 8.250 nan 0.000 0.818 55 R N 2.282 122.799 120.500 0.027 0.000 2.591 55 R HA -0.161 4.179 4.340 -0.001 0.000 0.286 55 R C -1.735 174.640 176.300 0.125 0.000 0.975 55 R CA 0.445 56.587 56.100 0.070 0.000 1.089 55 R CB -0.572 29.754 30.300 0.044 0.000 0.921 55 R HN 0.296 nan 8.270 nan 0.000 0.437 56 P HA -0.281 nan 4.420 nan 0.000 0.219 56 P C 0.417 177.832 177.300 0.192 0.000 1.019 56 P CA 1.798 65.017 63.100 0.199 0.000 0.984 56 P CB 0.118 31.898 31.700 0.134 0.000 0.590 57 E N -5.541 114.757 120.200 0.164 0.000 3.803 57 E HA -0.207 4.142 4.350 -0.001 0.000 0.242 57 E C 0.620 177.345 176.600 0.208 0.000 0.590 57 E CA 0.582 57.087 56.400 0.175 0.000 2.498 57 E CB -1.537 28.288 29.700 0.208 0.000 1.609 57 E HN 0.438 nan 8.360 nan 0.000 0.670 58 H N 0.527 119.698 119.070 0.168 0.000 4.419 58 H HA 0.481 5.037 4.556 -0.001 0.000 0.194 58 H C 0.327 175.752 175.328 0.162 0.000 1.467 58 H CA 0.696 56.837 56.048 0.156 0.000 1.118 58 H CB 0.303 30.163 29.762 0.163 0.000 1.182 58 H HN 0.167 nan 8.280 nan 0.000 0.527 62 F N 3.533 123.536 119.950 0.088 0.000 2.418 62 F HA 0.618 5.144 4.527 -0.001 0.000 0.341 62 F C 1.084 176.947 175.800 0.106 0.000 1.120 62 F CA -0.054 57.963 58.000 0.027 0.000 1.232 62 F CB 0.832 39.823 39.000 -0.015 0.000 1.175 62 F HN 0.316 nan 8.300 nan 0.000 0.569 63 H N 0.363 119.483 119.070 0.084 0.000 3.017 63 H HA 0.859 5.414 4.556 -0.001 0.000 0.346 63 H C -2.004 173.273 175.328 -0.084 0.000 1.286 63 H CA -1.583 54.482 56.048 0.027 0.000 1.120 63 H CB 1.259 31.033 29.762 0.020 0.000 1.860 63 H HN 0.719 nan 8.280 nan 0.000 0.542 64 A N 1.243 124.022 122.820 -0.069 0.000 2.488 64 A HA 0.538 4.858 4.320 -0.001 0.000 0.298 64 A C -1.069 176.510 177.584 -0.009 0.000 1.044 64 A CA -0.648 51.216 52.037 -0.289 0.000 0.693 64 A CB 1.719 20.218 19.000 -0.834 0.000 1.272 64 A HN 0.672 nan 8.150 nan 0.000 0.402 65 T N 2.449 117.026 114.554 0.040 0.000 2.779 65 T HA 0.468 4.818 4.350 -0.001 0.000 0.280 65 T C -0.315 174.490 174.700 0.175 0.000 0.987 65 T CA -0.218 61.942 62.100 0.101 0.000 0.966 65 T CB 0.894 69.755 68.868 -0.012 0.000 0.933 65 T HN 0.672 nan 8.240 nan 0.000 0.442 66 L N 4.575 125.934 121.223 0.226 0.000 2.361 66 L HA 0.341 4.680 4.340 -0.001 0.000 0.278 66 L C -0.650 176.158 176.870 -0.103 0.000 1.113 66 L CA 0.124 55.056 54.840 0.153 0.000 0.849 66 L CB -0.066 41.941 42.059 -0.086 0.000 1.155 66 L HN 0.668 nan 8.230 nan 0.000 0.452 67 H N 4.246 123.381 119.070 0.108 0.000 2.725 67 H HA 0.303 4.859 4.556 -0.000 0.000 0.283 67 H C 0.445 175.797 175.328 0.040 0.000 1.110 67 H CA -0.428 55.648 56.048 0.048 0.000 1.289 67 H CB 0.995 30.765 29.762 0.014 0.000 1.400 67 H HN 0.637 nan 8.280 nan 0.000 0.493 68 K N 1.054 121.526 120.400 0.121 0.000 2.147 68 K HA -0.147 4.173 4.320 -0.001 0.000 0.205 68 K C 2.045 178.665 176.600 0.033 0.000 1.049 68 K CA 1.458 57.800 56.287 0.091 0.000 0.936 68 K CB 0.168 32.691 32.500 0.038 0.000 0.722 68 K HN 0.530 nan 8.250 nan 0.000 0.446 69 S N 0.826 116.551 115.700 0.042 0.000 2.383 69 S HA -0.138 4.332 4.470 -0.001 0.000 0.229 69 S C 1.903 176.483 174.600 -0.034 0.000 1.030 69 S CA 1.598 59.801 58.200 0.006 0.000 1.002 69 S CB -0.271 62.942 63.200 0.022 0.000 0.829 69 S HN 0.279 nan 8.310 nan 0.000 0.467 70 S N -0.264 115.414 115.700 -0.036 0.000 2.568 70 S HA 0.398 4.867 4.470 -0.001 0.000 0.232 70 S C 0.366 174.867 174.600 -0.165 0.000 0.975 70 S CA 0.077 58.229 58.200 -0.081 0.000 0.949 70 S CB -0.339 62.823 63.200 -0.064 0.000 0.829 70 S HN 0.404 nan 8.310 nan 0.000 0.479 71 S N 1.221 116.773 115.700 -0.247 0.000 3.524 71 S HA -0.126 4.343 4.470 -0.001 0.000 0.377 71 S C -0.030 174.305 174.600 -0.441 0.000 0.949 71 S CA 0.632 58.408 58.200 -0.705 0.000 1.264 71 S CB -1.920 60.604 63.200 -1.127 0.000 0.918 71 S HN 0.734 nan 8.310 nan 0.000 0.517 72 S N 0.699 116.388 115.700 -0.019 0.000 2.532 72 S HA 0.823 5.293 4.470 -0.001 0.000 0.301 72 S C -0.637 174.097 174.600 0.223 0.000 1.083 72 S CA -0.551 57.635 58.200 -0.023 0.000 1.025 72 S CB 1.489 64.512 63.200 -0.295 0.000 1.056 72 S HN 0.434 nan 8.310 nan 0.000 0.494 73 F N 2.582 122.519 119.950 -0.023 0.000 2.706 73 F HA 0.323 4.850 4.527 -0.001 0.000 0.365 73 F C -0.474 175.550 175.800 0.373 0.000 1.469 73 F CA -0.564 57.516 58.000 0.133 0.000 1.110 73 F CB -0.075 38.996 39.000 0.119 0.000 1.893 73 F HN 0.705 nan 8.300 nan 0.000 0.573 74 H N 1.662 120.866 119.070 0.222 0.000 2.732 74 H HA 0.358 4.914 4.556 -0.001 0.000 0.351 74 H C -0.389 174.843 175.328 -0.160 0.000 1.090 74 H CA -0.731 55.400 56.048 0.139 0.000 1.431 74 H CB 1.409 31.217 29.762 0.076 0.000 1.447 74 H HN 0.322 nan 8.280 nan 0.000 0.582 75 L N 3.070 124.140 121.223 -0.256 0.000 2.290 75 L HA 0.194 4.534 4.340 -0.001 0.000 0.284 75 L C -0.633 175.941 176.870 -0.493 0.000 1.078 75 L CA 0.189 54.532 54.840 -0.829 0.000 0.815 75 L CB 0.657 41.660 42.059 -1.760 0.000 1.162 75 L HN 0.662 nan 8.230 nan 0.000 0.435 76 Q N 4.009 123.512 119.800 -0.495 0.000 2.451 76 Q HA 0.652 4.992 4.340 -0.001 0.000 0.281 76 Q C -1.399 174.347 176.000 -0.423 0.000 1.099 76 Q CA -1.137 54.384 55.803 -0.471 0.000 0.806 76 Q CB 2.915 31.274 28.738 -0.632 0.000 1.419 76 Q HN 0.510 nan 8.270 nan 0.000 0.427 77 K N -0.481 119.752 120.400 -0.279 0.000 2.570 77 K HA 0.282 4.601 4.320 -0.001 0.000 0.256 77 K C -0.466 176.052 176.600 -0.138 0.000 0.939 77 K CA -0.150 55.986 56.287 -0.252 0.000 0.833 77 K CB 1.436 33.566 32.500 -0.617 0.000 1.318 77 K HN 0.499 nan 8.250 nan 0.000 0.433 78 S N 0.754 116.417 115.700 -0.062 0.000 2.368 78 S HA -0.060 4.410 4.470 -0.001 0.000 0.225 78 S C 0.402 174.957 174.600 -0.074 0.000 1.030 78 S CA 1.180 59.353 58.200 -0.044 0.000 0.999 78 S CB -0.107 63.074 63.200 -0.031 0.000 0.844 78 S HN 0.535 nan 8.310 nan 0.000 0.459 79 S N 0.321 115.957 115.700 -0.106 0.000 2.775 79 S HA 0.657 5.126 4.470 -0.001 0.000 0.277 79 S C -0.529 174.003 174.600 -0.113 0.000 1.156 79 S CA -0.769 57.377 58.200 -0.090 0.000 1.081 79 S CB 0.854 64.014 63.200 -0.067 0.000 1.054 79 S HN 0.426 nan 8.310 nan 0.000 0.482 80 A N 4.347 127.109 122.820 -0.097 0.000 2.498 80 A HA 0.485 4.805 4.320 -0.001 0.000 0.239 80 A C 0.192 177.751 177.584 -0.041 0.000 1.068 80 A CA 0.047 52.035 52.037 -0.082 0.000 0.766 80 A CB 0.200 19.171 19.000 -0.048 0.000 1.003 80 A HN 0.851 nan 8.150 nan 0.000 0.497 81 Q N 1.279 121.070 119.800 -0.015 0.000 2.301 81 Q HA 0.462 4.802 4.340 -0.001 0.000 0.267 81 Q C 0.544 176.576 176.000 0.052 0.000 1.035 81 Q CA -0.812 54.999 55.803 0.014 0.000 0.856 81 Q CB 1.667 30.416 28.738 0.019 0.000 1.337 81 Q HN 0.686 nan 8.270 nan 0.000 0.450 82 L N 0.481 121.731 121.223 0.044 0.000 2.129 82 L HA -0.259 4.081 4.340 -0.001 0.000 0.212 82 L C 2.145 179.073 176.870 0.098 0.000 1.087 82 L CA 1.716 56.591 54.840 0.058 0.000 0.757 82 L CB -0.549 41.531 42.059 0.035 0.000 0.896 82 L HN 0.732 nan 8.230 nan 0.000 0.434 83 S N -1.815 113.948 115.700 0.105 0.000 2.547 83 S HA -0.114 4.355 4.470 -0.001 0.000 0.235 83 S C 1.253 176.027 174.600 0.291 0.000 0.980 83 S CA 0.748 59.037 58.200 0.149 0.000 0.941 83 S CB -0.322 62.935 63.200 0.096 0.000 0.763 83 S HN 0.385 nan 8.310 nan 0.000 0.532 84 D N 1.896 122.460 120.400 0.273 0.000 2.355 84 D HA 0.125 4.765 4.640 -0.001 0.000 0.218 84 D C -0.026 176.483 176.300 0.349 0.000 1.004 84 D CA 0.256 54.495 54.000 0.399 0.000 0.880 84 D CB -0.082 40.929 40.800 0.351 0.000 0.911 84 D HN 0.319 nan 8.370 nan 0.000 0.528 85 S N 0.597 116.440 115.700 0.238 0.000 2.515 85 S HA 0.435 4.905 4.470 -0.001 0.000 0.285 85 S C 0.345 174.976 174.600 0.053 0.000 1.265 85 S CA -0.162 58.135 58.200 0.161 0.000 1.079 85 S CB 0.884 64.157 63.200 0.122 0.000 0.877 85 S HN 0.364 nan 8.310 nan 0.000 0.493 86 A N 2.598 125.411 122.820 -0.011 0.000 2.415 86 A HA 0.574 4.894 4.320 -0.001 0.000 0.294 86 A C -1.912 175.526 177.584 -0.243 0.000 1.019 86 A CA -0.849 50.995 52.037 -0.321 0.000 0.603 86 A CB 0.374 18.774 19.000 -0.999 0.000 1.382 86 A HN 0.638 nan 8.150 nan 0.000 0.483 87 L N 0.521 121.519 121.223 -0.375 0.000 2.289 87 L HA 0.773 5.113 4.340 -0.001 0.000 0.285 87 L C -1.631 174.969 176.870 -0.451 0.000 1.049 87 L CA -0.161 54.507 54.840 -0.285 0.000 0.804 87 L CB 0.564 42.464 42.059 -0.265 0.000 1.195 87 L HN 0.527 nan 8.230 nan 0.000 0.428 88 Y N 4.876 125.101 120.300 -0.125 0.000 2.328 88 Y HA 0.458 5.007 4.550 -0.001 0.000 0.333 88 Y C -1.004 175.021 175.900 0.209 0.000 0.958 88 Y CA -0.261 57.894 58.100 0.092 0.000 1.167 88 Y CB 1.202 39.720 38.460 0.097 0.000 1.151 88 Y HN 0.460 nan 8.280 nan 0.000 0.470 89 Y N 1.870 122.456 120.300 0.477 0.000 2.341 89 Y HA 0.428 4.978 4.550 -0.001 0.000 0.337 89 Y C 0.076 176.059 175.900 0.138 0.000 1.014 89 Y CA -0.704 57.593 58.100 0.328 0.000 1.111 89 Y CB 1.336 40.006 38.460 0.349 0.000 1.194 89 Y HN 0.597 nan 8.280 nan 0.000 0.462 90 c N 3.873 122.384 118.600 -0.148 0.000 2.350 90 c HA 0.899 5.469 4.570 -0.001 0.000 0.348 90 c C -0.113 173.886 174.090 -0.152 0.000 1.260 90 c CA -0.325 55.618 56.329 -0.643 0.000 1.966 90 c CB -1.254 40.737 42.510 -0.865 0.000 2.380 90 c HN 0.861 nan 8.230 nan 0.000 0.535 91 A N 5.545 128.274 122.820 -0.151 0.000 2.393 91 A HA 0.717 5.037 4.320 -0.001 0.000 0.306 91 A C -1.300 176.223 177.584 -0.102 0.000 1.050 91 A CA -0.533 51.373 52.037 -0.218 0.000 0.724 91 A CB 1.155 19.806 19.000 -0.582 0.000 1.248 91 A HN 0.969 nan 8.150 nan 0.000 0.424 92 L N 2.614 123.767 121.223 -0.117 0.000 2.282 92 L HA 0.727 5.067 4.340 -0.001 0.000 0.288 92 L C -0.725 176.186 176.870 0.068 0.000 1.033 92 L CA -0.383 54.422 54.840 -0.058 0.000 0.807 92 L CB 0.620 42.622 42.059 -0.095 0.000 1.209 92 L HN 0.671 nan 8.230 nan 0.000 0.423 97 A N 0.565 123.108 122.820 -0.463 0.000 2.701 97 A HA 0.285 4.604 4.320 -0.001 0.000 0.241 97 A C 1.355 178.820 177.584 -0.198 0.000 1.231 97 A CA 0.489 52.279 52.037 -0.412 0.000 1.003 97 A CB 0.548 19.195 19.000 -0.589 0.000 1.281 97 A HN 0.509 nan 8.150 nan 0.000 0.600 98 S N 0.755 116.385 115.700 -0.117 0.000 2.345 98 S HA -0.098 4.372 4.470 -0.001 0.000 0.219 98 S C 2.057 176.538 174.600 -0.199 0.000 1.031 98 S CA 1.978 60.087 58.200 -0.152 0.000 0.984 98 S CB -0.097 62.988 63.200 -0.192 0.000 0.874 98 S HN 0.924 nan 8.310 nan 0.000 0.451 99 S N 0.136 115.765 115.700 -0.118 0.000 2.540 99 S HA 0.288 4.758 4.470 -0.001 0.000 0.222 99 S C 0.453 175.051 174.600 -0.004 0.000 1.008 99 S CA -0.075 58.087 58.200 -0.064 0.000 0.939 99 S CB 0.229 63.459 63.200 0.050 0.000 0.865 99 S HN 0.412 nan 8.310 nan 0.000 0.499 100 S N 0.269 115.966 115.700 -0.005 0.000 2.632 100 S HA 0.698 5.168 4.470 -0.001 0.000 0.289 100 S C -0.762 173.853 174.600 0.024 0.000 1.115 100 S CA -0.897 57.322 58.200 0.032 0.000 0.889 100 S CB 0.519 63.748 63.200 0.047 0.000 1.116 100 S HN 0.263 nan 8.310 nan 0.000 0.486 101 F N 2.594 122.508 119.950 -0.060 0.000 2.602 101 F HA 0.203 4.730 4.527 -0.001 0.000 0.385 101 F C 0.927 176.668 175.800 -0.098 0.000 1.063 101 F CA 0.285 58.248 58.000 -0.062 0.000 1.233 101 F CB 0.178 39.157 39.000 -0.035 0.000 1.067 101 F HN 0.713 nan 8.300 nan 0.000 0.564 102 S N 6.022 121.630 115.700 -0.154 0.000 3.298 102 S HA -0.060 4.409 4.470 -0.001 0.000 0.389 102 S C -0.275 174.391 174.600 0.110 0.000 1.186 102 S CA 0.502 58.616 58.200 -0.144 0.000 1.034 102 S CB -0.410 62.758 63.200 -0.053 0.000 0.735 102 S HN 0.639 nan 8.310 nan 0.000 0.510 103 K N 2.715 123.073 120.400 -0.070 0.000 2.562 103 K HA 0.461 4.781 4.320 -0.001 0.000 0.267 103 K C -1.641 174.991 176.600 0.054 0.000 0.938 103 K CA -0.894 55.435 56.287 0.070 0.000 0.840 103 K CB 0.854 33.392 32.500 0.062 0.000 1.390 103 K HN 0.374 nan 8.250 nan 0.000 0.428 104 L N 2.896 124.158 121.223 0.065 0.000 2.276 104 L HA 0.403 4.743 4.340 -0.001 0.000 0.286 104 L C -0.694 176.040 176.870 -0.227 0.000 1.061 104 L CA -1.195 53.567 54.840 -0.132 0.000 0.807 104 L CB 1.771 43.564 42.059 -0.443 0.000 1.177 104 L HN 0.433 nan 8.230 nan 0.000 0.429 105 V N 4.518 124.292 119.914 -0.233 0.000 2.311 105 V HA 0.280 4.399 4.120 -0.001 0.000 0.275 105 V C -0.134 175.828 176.094 -0.219 0.000 1.022 105 V CA -0.404 61.815 62.300 -0.135 0.000 0.830 105 V CB 0.679 32.472 31.823 -0.050 0.000 1.012 105 V HN 0.360 nan 8.190 nan 0.000 0.452 106 F N 2.792 122.709 119.950 -0.054 0.000 2.384 106 F HA 0.615 5.142 4.527 -0.001 0.000 0.338 106 F C 1.331 177.157 175.800 0.043 0.000 1.103 106 F CA 0.198 58.167 58.000 -0.051 0.000 1.157 106 F CB 0.994 39.867 39.000 -0.210 0.000 1.167 106 F HN 0.563 nan 8.300 nan 0.000 0.529 107 G N 1.228 110.195 108.800 0.277 0.000 2.611 107 G HA2 0.076 4.036 3.960 -0.001 0.000 0.273 107 G HA3 0.076 4.036 3.960 -0.001 0.000 0.273 107 G C 0.526 175.615 174.900 0.315 0.000 1.305 107 G CA -0.385 44.850 45.100 0.225 0.000 1.010 107 G HN 0.553 nan 8.290 nan 0.000 0.509 108 Q N -0.361 119.562 119.800 0.205 0.000 2.297 108 Q HA 0.146 4.486 4.340 -0.001 0.000 0.204 108 Q C 1.346 177.404 176.000 0.096 0.000 0.962 108 Q CA 0.970 56.877 55.803 0.175 0.000 0.879 108 Q CB -0.176 28.622 28.738 0.101 0.000 0.947 108 Q HN 1.183 nan 8.270 nan 0.000 0.462 109 G N 0.624 109.439 108.800 0.026 0.000 2.777 109 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.686 109 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.686 109 G C -0.681 174.167 174.900 -0.087 0.000 1.177 109 G CA -0.265 44.669 45.100 -0.277 0.000 0.775 109 G HN 0.061 nan 8.290 nan 0.000 0.613 110 T N 2.373 116.935 114.554 0.013 0.000 2.786 110 T HA 0.617 4.967 4.350 -0.001 0.000 0.283 110 T C 0.547 175.290 174.700 0.071 0.000 0.992 110 T CA -0.085 62.057 62.100 0.069 0.000 0.954 110 T CB 1.343 70.296 68.868 0.142 0.000 0.934 110 T HN 0.860 nan 8.240 nan 0.000 0.440 111 S N 3.194 118.913 115.700 0.033 0.000 2.505 111 S HA 0.366 4.835 4.470 -0.001 0.000 0.276 111 S C -0.213 174.436 174.600 0.081 0.000 1.274 111 S CA -0.690 57.536 58.200 0.043 0.000 1.053 111 S CB 0.234 63.445 63.200 0.018 0.000 0.919 111 S HN 0.542 nan 8.310 nan 0.000 0.490 112 L N 3.545 124.848 121.223 0.134 0.000 2.313 112 L HA 0.654 4.994 4.340 -0.001 0.000 0.283 112 L C -0.263 176.668 176.870 0.101 0.000 1.013 112 L CA 0.010 54.918 54.840 0.113 0.000 0.816 112 L CB 1.838 43.978 42.059 0.135 0.000 1.236 112 L HN 0.568 nan 8.230 nan 0.000 0.419 113 S N 4.988 120.728 115.700 0.067 0.000 2.669 113 S HA 0.544 5.013 4.470 -0.001 0.000 0.315 113 S C -0.951 173.680 174.600 0.052 0.000 1.106 113 S CA -0.541 57.697 58.200 0.063 0.000 1.107 113 S CB 0.966 64.198 63.200 0.053 0.000 0.990 113 S HN 0.829 nan 8.310 nan 0.000 0.471 114 V N 6.641 126.590 119.914 0.060 0.000 2.439 114 V HA 0.859 4.979 4.120 -0.001 0.000 0.282 114 V C -0.186 175.928 176.094 0.033 0.000 1.039 114 V CA -0.198 62.127 62.300 0.042 0.000 0.913 114 V CB 1.066 32.916 31.823 0.045 0.000 0.983 114 V HN 0.821 nan 8.190 nan 0.000 0.460 115 V N 4.378 124.304 119.914 0.020 0.000 2.881 115 V HA 0.814 4.934 4.120 -0.001 0.000 0.316 115 V C -2.551 173.542 176.094 -0.002 0.000 1.070 115 V CA -2.402 59.905 62.300 0.011 0.000 0.976 115 V CB 1.631 33.464 31.823 0.016 0.000 1.038 115 V HN 0.831 nan 8.190 nan 0.000 0.446 116 P HA 0.204 nan 4.420 nan 0.000 0.278 116 P C -0.911 176.374 177.300 -0.025 0.000 1.238 116 P CA -0.222 62.863 63.100 -0.025 0.000 0.794 116 P CB 0.711 32.385 31.700 -0.043 0.000 0.955 117 N N 3.170 121.857 118.700 -0.021 0.000 2.439 117 N HA 0.106 4.846 4.740 -0.001 0.000 0.243 117 N C -0.412 175.083 175.510 -0.026 0.000 1.088 117 N CA -0.268 52.772 53.050 -0.018 0.000 0.940 117 N CB -0.465 38.014 38.487 -0.013 0.000 1.180 117 N HN 0.194 nan 8.380 nan 0.000 0.505 118 I N 3.798 124.349 120.570 -0.032 0.000 2.347 118 I HA 0.029 4.198 4.170 -0.001 0.000 0.294 118 I C 1.634 177.736 176.117 -0.025 0.000 1.090 118 I CA 0.215 61.490 61.300 -0.042 0.000 1.314 118 I CB 0.574 38.535 38.000 -0.065 0.000 1.423 118 I HN 0.519 nan 8.210 nan 0.000 0.503 119 Q N 4.168 123.955 119.800 -0.022 0.000 2.119 119 Q HA -0.060 4.280 4.340 -0.001 0.000 0.201 119 Q C 0.017 176.012 176.000 -0.008 0.000 0.972 119 Q CA 1.147 56.942 55.803 -0.013 0.000 0.847 119 Q CB 0.267 28.998 28.738 -0.013 0.000 0.903 119 Q HN 0.593 nan 8.270 nan 0.000 0.433 120 N N 0.960 119.653 118.700 -0.012 0.000 2.790 120 N HA 0.267 5.007 4.740 -0.001 0.000 0.256 120 N C -2.718 172.789 175.510 -0.006 0.000 1.409 120 N CA -0.941 52.106 53.050 -0.004 0.000 0.799 120 N CB 1.488 39.974 38.487 -0.003 0.000 1.170 120 N HN 0.033 nan 8.380 nan 0.000 0.507 121 P HA 0.128 nan 4.420 nan 0.000 0.268 121 P C -0.282 177.030 177.300 0.020 0.000 1.205 121 P CA 0.297 63.398 63.100 0.002 0.000 0.771 121 P CB 1.020 32.735 31.700 0.025 0.000 0.858 122 E N 2.545 122.758 120.200 0.022 0.000 3.935 122 E HA 0.162 4.512 4.350 -0.001 0.000 0.226 122 E C -2.313 174.327 176.600 0.066 0.000 1.220 122 E CA -1.637 54.789 56.400 0.043 0.000 1.226 122 E CB 0.584 30.308 29.700 0.040 0.000 1.237 122 E HN 0.435 nan 8.360 nan 0.000 0.417 123 P HA 0.029 nan 4.420 nan 0.000 0.262 123 P C -0.743 176.654 177.300 0.162 0.000 1.182 123 P CA 0.324 63.543 63.100 0.199 0.000 0.761 123 P CB 1.092 32.965 31.700 0.288 0.000 0.795 124 A N 3.174 126.086 122.820 0.154 0.000 2.574 124 A HA 0.593 4.913 4.320 -0.001 0.000 0.297 124 A C -1.235 176.236 177.584 -0.189 0.000 1.062 124 A CA -0.591 51.378 52.037 -0.114 0.000 0.686 124 A CB 1.626 20.453 19.000 -0.289 0.000 1.285 124 A HN 0.264 nan 8.150 nan 0.000 0.403 125 V N 1.928 121.621 119.914 -0.369 0.000 2.448 125 V HA 0.569 4.689 4.120 -0.001 0.000 0.295 125 V C -1.169 174.704 176.094 -0.368 0.000 1.025 125 V CA -0.289 61.869 62.300 -0.237 0.000 0.859 125 V CB 0.867 32.637 31.823 -0.088 0.000 0.988 125 V HN 0.794 nan 8.190 nan 0.000 0.431 126 Y N 2.054 122.450 120.300 0.160 0.000 2.536 126 Y HA 0.572 5.121 4.550 -0.001 0.000 0.347 126 Y C 0.119 176.115 175.900 0.161 0.000 1.000 126 Y CA -0.776 57.404 58.100 0.134 0.000 1.051 126 Y CB 1.988 40.514 38.460 0.110 0.000 1.259 126 Y HN 0.506 nan 8.280 nan 0.000 0.468 127 Q N 2.843 122.825 119.800 0.304 0.000 2.271 127 Q HA 0.602 4.942 4.340 -0.001 0.000 0.258 127 Q C -1.706 174.407 176.000 0.189 0.000 0.936 127 Q CA -0.538 55.402 55.803 0.229 0.000 0.909 127 Q CB 1.043 29.884 28.738 0.171 0.000 1.253 127 Q HN 0.651 nan 8.270 nan 0.000 0.440 128 L N 2.686 124.012 121.223 0.173 0.000 2.333 128 L HA 0.626 4.965 4.340 -0.001 0.000 0.269 128 L C -0.325 176.606 176.870 0.101 0.000 1.010 128 L CA -0.967 53.946 54.840 0.122 0.000 0.818 128 L CB 1.991 44.121 42.059 0.117 0.000 1.306 128 L HN 0.624 nan 8.230 nan 0.000 0.430 133 P HA 0.024 nan 4.420 nan 0.000 0.227 133 P C 0.845 178.148 177.300 0.004 0.000 1.161 133 P CA 0.233 63.337 63.100 0.008 0.000 0.788 133 P CB 0.399 32.103 31.700 0.005 0.000 0.822 134 R N -0.318 120.182 120.500 -0.001 0.000 2.313 134 R HA 0.244 4.584 4.340 -0.001 0.000 0.199 134 R C 0.850 177.149 176.300 -0.002 0.000 0.958 134 R CA 0.241 56.339 56.100 -0.003 0.000 1.047 134 R CB -0.504 29.790 30.300 -0.009 0.000 0.955 134 R HN 0.131 nan 8.270 nan 0.000 0.481 135 S N -0.418 115.283 115.700 0.003 0.000 2.570 135 S HA 0.206 4.676 4.470 -0.001 0.000 0.286 135 S C 0.545 175.154 174.600 0.014 0.000 1.099 135 S CA -0.619 57.585 58.200 0.007 0.000 0.913 135 S CB 2.324 65.527 63.200 0.006 0.000 1.085 135 S HN 0.042 nan 8.310 nan 0.000 0.480 136 Q N 1.734 121.545 119.800 0.017 0.000 1.993 136 Q HA -0.015 4.325 4.340 -0.001 0.000 0.202 136 Q C 0.253 176.270 176.000 0.028 0.000 0.984 136 Q CA 2.292 58.108 55.803 0.021 0.000 0.837 136 Q CB 0.011 28.761 28.738 0.020 0.000 0.902 136 Q HN 0.722 nan 8.270 nan 0.000 0.423 137 D N -0.891 119.530 120.400 0.034 0.000 2.503 137 D HA 0.094 4.734 4.640 -0.001 0.000 0.218 137 D C -0.585 175.749 176.300 0.057 0.000 1.183 137 D CA 0.080 54.107 54.000 0.045 0.000 0.827 137 D CB 0.261 41.089 40.800 0.045 0.000 1.034 137 D HN 0.131 nan 8.370 nan 0.000 0.510 138 S N 1.644 117.373 115.700 0.049 0.000 2.555 138 S HA 0.185 4.655 4.470 -0.001 0.000 0.293 138 S C 0.312 174.955 174.600 0.071 0.000 1.248 138 S CA 0.088 58.322 58.200 0.056 0.000 1.096 138 S CB -0.146 63.071 63.200 0.028 0.000 0.881 138 S HN 0.288 nan 8.310 nan 0.000 0.498 139 T N 3.586 118.203 114.554 0.105 0.000 2.906 139 T HA 0.707 5.057 4.350 -0.001 0.000 0.295 139 T C -0.647 174.161 174.700 0.181 0.000 1.075 139 T CA -0.992 61.185 62.100 0.129 0.000 1.005 139 T CB 1.434 70.383 68.868 0.135 0.000 1.136 139 T HN 0.789 nan 8.240 nan 0.000 0.498 140 L N 0.281 121.623 121.223 0.198 0.000 2.376 140 L HA 0.853 5.193 4.340 -0.001 0.000 0.258 140 L C -1.555 175.490 176.870 0.292 0.000 1.013 140 L CA -0.860 54.142 54.840 0.270 0.000 0.822 140 L CB 1.997 44.193 42.059 0.227 0.000 1.388 140 L HN 0.966 nan 8.230 nan 0.000 0.413 141 c N 3.300 122.119 118.600 0.366 0.000 2.351 141 c HA 0.699 5.268 4.570 -0.001 0.000 0.326 141 c C -0.349 174.071 174.090 0.549 0.000 1.272 141 c CA -0.660 55.931 56.329 0.437 0.000 1.650 141 c CB 0.906 43.684 42.510 0.447 0.000 2.257 141 c HN 0.606 nan 8.230 nan 0.000 0.505 142 L N 4.067 125.564 121.223 0.458 0.000 2.333 142 L HA 0.710 5.049 4.340 -0.001 0.000 0.280 142 L C -1.154 175.823 176.870 0.178 0.000 1.004 142 L CA -0.221 54.828 54.840 0.349 0.000 0.820 142 L CB 0.808 43.063 42.059 0.327 0.000 1.247 142 L HN 0.599 nan 8.230 nan 0.000 0.416 143 F N 4.586 124.311 119.950 -0.374 0.000 2.411 143 F HA 0.766 5.293 4.527 -0.000 0.000 0.352 143 F C -0.279 175.528 175.800 0.011 0.000 1.123 143 F CA -0.355 57.314 58.000 -0.552 0.000 1.044 143 F CB 1.318 39.398 39.000 -1.533 0.000 1.135 143 F HN 0.648 nan 8.300 nan 0.000 0.461 144 T N 3.832 118.424 114.554 0.064 0.000 2.843 144 T HA 0.372 4.722 4.350 -0.001 0.000 0.302 144 T C -0.996 173.605 174.700 -0.164 0.000 1.232 144 T CA -0.364 61.673 62.100 -0.105 0.000 1.009 144 T CB 1.040 69.927 68.868 0.032 0.000 1.254 144 T HN 0.576 nan 8.240 nan 0.000 0.504 145 D N 0.478 120.664 120.400 -0.358 0.000 3.041 145 D HA -0.133 4.507 4.640 -0.001 0.000 0.220 145 D C -0.076 176.089 176.300 -0.225 0.000 1.157 145 D CA 1.314 55.159 54.000 -0.259 0.000 0.876 145 D CB -1.954 38.806 40.800 -0.067 0.000 1.107 145 D HN 0.496 nan 8.370 nan 0.000 0.422 146 F N 0.502 120.270 119.950 -0.303 0.000 2.370 146 F HA 0.445 4.972 4.527 -0.000 0.000 0.319 146 F C 1.096 176.804 175.800 -0.154 0.000 1.129 146 F CA -1.318 56.532 58.000 -0.249 0.000 1.109 146 F CB 0.491 39.212 39.000 -0.465 0.000 1.262 146 F HN -0.174 nan 8.300 nan 0.000 0.534 147 D N 0.250 120.733 120.400 0.138 0.000 2.360 147 D HA 0.027 4.667 4.640 -0.001 0.000 0.242 147 D C 0.348 176.722 176.300 0.124 0.000 1.184 147 D CA -0.273 53.766 54.000 0.064 0.000 0.930 147 D CB 1.570 42.410 40.800 0.067 0.000 1.161 147 D HN 0.590 nan 8.370 nan 0.000 0.447 148 S N 0.100 115.831 115.700 0.051 0.000 2.561 148 S HA -0.068 4.402 4.470 -0.001 0.000 0.225 148 S C 1.404 176.059 174.600 0.091 0.000 0.977 148 S CA 0.193 58.433 58.200 0.067 0.000 0.926 148 S CB 0.065 63.274 63.200 0.015 0.000 0.769 148 S HN 0.440 nan 8.310 nan 0.000 0.533 149 Q N 0.663 120.514 119.800 0.086 0.000 2.408 149 Q HA 0.191 4.531 4.340 -0.001 0.000 0.205 149 Q C 0.750 176.797 176.000 0.078 0.000 0.919 149 Q CA 0.125 55.970 55.803 0.069 0.000 0.932 149 Q CB -0.371 28.397 28.738 0.049 0.000 1.058 149 Q HN 0.693 nan 8.270 nan 0.000 0.517 150 I N -1.069 119.565 120.570 0.108 0.000 2.886 150 I HA 0.188 4.358 4.170 -0.001 0.000 0.299 150 I C -0.124 176.025 176.117 0.053 0.000 1.044 150 I CA -0.532 60.813 61.300 0.075 0.000 1.310 150 I CB 0.554 38.600 38.000 0.076 0.000 1.441 150 I HN -0.205 nan 8.210 nan 0.000 0.578 151 N N 2.946 121.664 118.700 0.030 0.000 2.372 151 N HA 0.392 5.131 4.740 -0.001 0.000 0.291 151 N C -1.132 174.388 175.510 0.018 0.000 1.024 151 N CA -0.574 52.492 53.050 0.028 0.000 0.873 151 N CB 2.257 40.761 38.487 0.029 0.000 1.206 151 N HN 0.445 nan 8.380 nan 0.000 0.486 152 V N 3.452 123.384 119.914 0.029 0.000 2.498 152 V HA 0.252 4.372 4.120 -0.001 0.000 0.279 152 V C -1.779 174.360 176.094 0.075 0.000 1.048 152 V CA -1.345 61.001 62.300 0.078 0.000 0.967 152 V CB 0.887 32.784 31.823 0.124 0.000 0.988 152 V HN 0.530 nan 8.190 nan 0.000 0.473 153 P HA 0.220 nan 4.420 nan 0.000 0.269 153 P C -0.631 176.667 177.300 -0.003 0.000 1.215 153 P CA -0.339 62.767 63.100 0.010 0.000 0.780 153 P CB 0.501 32.184 31.700 -0.029 0.000 0.898 154 K N 0.370 120.753 120.400 -0.028 0.000 2.095 154 K HA 0.318 4.638 4.320 -0.001 0.000 0.252 154 K C 0.374 176.912 176.600 -0.104 0.000 0.977 154 K CA -0.542 55.715 56.287 -0.049 0.000 0.900 154 K CB 0.627 33.107 32.500 -0.034 0.000 1.060 154 K HN 0.375 nan 8.250 nan 0.000 0.449 155 T N 1.058 115.519 114.554 -0.154 0.000 2.946 155 T HA 0.011 4.361 4.350 -0.001 0.000 0.312 155 T C 0.955 175.541 174.700 -0.190 0.000 1.066 155 T CA 0.212 62.172 62.100 -0.232 0.000 1.138 155 T CB 0.159 68.817 68.868 -0.349 0.000 1.014 155 T HN 0.336 nan 8.240 nan 0.000 0.544 156 M N 2.787 122.271 119.600 -0.193 0.000 2.306 156 M HA 0.263 4.743 4.480 -0.001 0.000 0.292 156 M C 0.251 176.452 176.300 -0.166 0.000 1.018 156 M CA 0.194 55.406 55.300 -0.146 0.000 1.007 156 M CB -0.247 32.292 32.600 -0.103 0.000 1.510 156 M HN 0.806 nan 8.290 nan 0.000 0.537 157 E N 0.433 120.488 120.200 -0.242 0.000 2.331 157 E HA 0.484 4.834 4.350 -0.001 0.000 0.275 157 E C -0.736 175.659 176.600 -0.341 0.000 0.895 157 E CA -0.741 55.511 56.400 -0.247 0.000 0.753 157 E CB 1.437 30.999 29.700 -0.231 0.000 1.216 157 E HN 0.055 nan 8.360 nan 0.000 0.434 158 S N 1.069 116.609 115.700 -0.267 0.000 2.560 158 S HA 0.441 4.910 4.470 -0.001 0.000 0.284 158 S C 1.210 175.613 174.600 -0.327 0.000 1.327 158 S CA 0.209 58.236 58.200 -0.288 0.000 1.055 158 S CB 0.732 63.837 63.200 -0.158 0.000 0.868 158 S HN 1.428 nan 8.310 nan 0.000 0.506 159 G N 1.595 110.157 108.800 -0.397 0.000 2.176 159 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.253 159 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.253 159 G C 0.122 174.766 174.900 -0.427 0.000 0.979 159 G CA 0.219 45.173 45.100 -0.243 0.000 0.641 159 G HN 1.094 nan 8.290 nan 0.000 0.530 160 T N 0.198 114.234 114.554 -0.862 0.000 2.876 160 T HA 0.717 5.066 4.350 -0.001 0.000 0.289 160 T C -1.057 172.886 174.700 -1.262 0.000 1.014 160 T CA -0.297 61.294 62.100 -0.848 0.000 0.986 160 T CB 1.738 70.159 68.868 -0.745 0.000 1.021 160 T HN 0.313 nan 8.240 nan 0.000 0.458 161 F N 1.599 121.101 119.950 -0.747 0.000 2.581 161 F HA 0.653 5.180 4.527 -0.001 0.000 0.311 161 F C -0.404 174.906 175.800 -0.817 0.000 1.113 161 F CA -1.105 56.405 58.000 -0.817 0.000 0.935 161 F CB 1.466 39.779 39.000 -1.145 0.000 1.232 161 F HN 0.298 nan 8.300 nan 0.000 0.445 162 I N 2.050 122.427 120.570 -0.321 0.000 2.498 162 I HA 0.381 4.551 4.170 -0.001 0.000 0.290 162 I C -0.105 175.999 176.117 -0.023 0.000 1.032 162 I CA -0.806 60.391 61.300 -0.172 0.000 1.073 162 I CB 2.463 40.380 38.000 -0.138 0.000 1.251 162 I HN 0.691 nan 8.210 nan 0.000 0.426 163 T N 0.474 115.093 114.554 0.107 0.000 2.849 163 T HA 0.275 4.624 4.350 -0.001 0.000 0.284 163 T C -0.051 174.753 174.700 0.173 0.000 1.004 163 T CA -0.827 61.373 62.100 0.166 0.000 1.021 163 T CB 1.084 70.102 68.868 0.251 0.000 1.013 163 T HN 0.331 nan 8.240 nan 0.000 0.527 164 D N 1.097 121.585 120.400 0.147 0.000 2.357 164 D HA 0.189 4.829 4.640 -0.001 0.000 0.242 164 D C 0.517 176.920 176.300 0.171 0.000 1.153 164 D CA -0.281 53.803 54.000 0.140 0.000 0.918 164 D CB 0.683 41.549 40.800 0.109 0.000 1.181 164 D HN 0.739 nan 8.370 nan 0.000 0.435 165 K N -0.965 119.545 120.400 0.182 0.000 2.258 165 K HA 0.369 4.689 4.320 -0.001 0.000 0.264 165 K C -0.074 176.608 176.600 0.137 0.000 1.007 165 K CA -0.454 55.963 56.287 0.217 0.000 0.941 165 K CB 0.419 33.103 32.500 0.307 0.000 0.966 165 K HN 0.423 nan 8.250 nan 0.000 0.480 166 T N -1.805 112.808 114.554 0.099 0.000 2.901 166 T HA 0.465 4.815 4.350 -0.001 0.000 0.293 166 T C -0.647 174.047 174.700 -0.009 0.000 1.084 166 T CA -1.048 61.083 62.100 0.051 0.000 1.008 166 T CB 1.543 70.447 68.868 0.060 0.000 1.170 166 T HN 0.325 nan 8.240 nan 0.000 0.509 167 V N 2.491 122.396 119.914 -0.015 0.000 2.417 167 V HA 0.562 4.682 4.120 -0.001 0.000 0.291 167 V C -0.659 175.414 176.094 -0.035 0.000 1.024 167 V CA -0.925 61.345 62.300 -0.050 0.000 0.861 167 V CB 1.419 33.220 31.823 -0.036 0.000 0.985 167 V HN 0.850 nan 8.190 nan 0.000 0.436 168 L N 4.453 125.642 121.223 -0.056 0.000 2.322 168 L HA 0.687 5.027 4.340 -0.001 0.000 0.281 168 L C -1.008 175.837 176.870 -0.042 0.000 1.014 168 L CA -0.010 54.806 54.840 -0.040 0.000 0.815 168 L CB 1.638 43.669 42.059 -0.046 0.000 1.247 168 L HN 0.699 nan 8.230 nan 0.000 0.421 169 D N 5.815 126.200 120.400 -0.026 0.000 2.454 169 D HA 0.300 4.939 4.640 -0.001 0.000 0.247 169 D C -0.574 175.714 176.300 -0.020 0.000 1.129 169 D CA -0.208 53.777 54.000 -0.024 0.000 0.877 169 D CB 0.786 41.577 40.800 -0.015 0.000 1.082 169 D HN 0.523 nan 8.370 nan 0.000 0.537 170 M N 4.055 123.641 119.600 -0.023 0.000 2.201 170 M HA 0.119 4.598 4.480 -0.001 0.000 0.345 170 M C 1.224 177.515 176.300 -0.016 0.000 1.352 170 M CA -0.675 54.614 55.300 -0.019 0.000 1.218 170 M CB 1.195 33.783 32.600 -0.021 0.000 1.512 170 M HN -0.031 nan 8.290 nan 0.000 0.447 171 K N 2.219 122.612 120.400 -0.012 0.000 2.228 171 K HA -0.088 4.232 4.320 -0.001 0.000 0.205 171 K C 0.923 177.517 176.600 -0.010 0.000 1.045 171 K CA 0.778 57.059 56.287 -0.010 0.000 0.931 171 K CB -0.520 31.975 32.500 -0.008 0.000 0.727 171 K HN 0.749 nan 8.250 nan 0.000 0.458 172 A N 2.118 124.932 122.820 -0.011 0.000 3.076 172 A HA 0.171 4.491 4.320 -0.001 0.000 0.269 172 A C 0.002 177.579 177.584 -0.011 0.000 1.916 172 A CA 0.335 52.366 52.037 -0.010 0.000 1.492 172 A CB -1.389 17.605 19.000 -0.010 0.000 1.000 172 A HN 0.424 nan 8.150 nan 0.000 0.615 173 M N -0.402 119.191 119.600 -0.011 0.000 2.934 173 M HA -0.156 4.323 4.480 -0.001 0.000 0.189 173 M C -0.317 175.975 176.300 -0.014 0.000 1.063 173 M CA 0.858 56.151 55.300 -0.011 0.000 0.723 173 M CB -2.903 29.691 32.600 -0.010 0.000 1.504 173 M HN 0.969 nan 8.290 nan 0.000 0.768 174 D N 1.311 121.702 120.400 -0.015 0.000 2.735 174 D HA -0.128 4.511 4.640 -0.001 0.000 0.235 174 D C -0.563 175.722 176.300 -0.024 0.000 1.175 174 D CA 1.505 55.494 54.000 -0.019 0.000 0.683 174 D CB -0.626 40.164 40.800 -0.017 0.000 1.008 174 D HN 0.928 nan 8.370 nan 0.000 0.416 175 S N 1.001 116.685 115.700 -0.026 0.000 2.505 175 S HA 0.430 4.899 4.470 -0.001 0.000 0.280 175 S C 0.027 174.600 174.600 -0.044 0.000 1.197 175 S CA -1.062 57.117 58.200 -0.034 0.000 1.138 175 S CB 1.226 64.408 63.200 -0.030 0.000 1.010 175 S HN 0.308 nan 8.310 nan 0.000 0.480 176 K N 1.876 122.244 120.400 -0.053 0.000 2.234 176 K HA 0.490 4.809 4.320 -0.001 0.000 0.282 176 K C -0.172 176.365 176.600 -0.105 0.000 1.039 176 K CA -0.236 56.010 56.287 -0.068 0.000 0.928 176 K CB 1.195 33.659 32.500 -0.060 0.000 1.039 176 K HN 0.559 nan 8.250 nan 0.000 0.470 177 S N 3.539 119.162 115.700 -0.128 0.000 2.707 177 S HA 0.285 4.755 4.470 -0.001 0.000 0.303 177 S C -0.788 173.645 174.600 -0.279 0.000 1.132 177 S CA -1.026 57.058 58.200 -0.194 0.000 1.046 177 S CB 0.471 63.590 63.200 -0.135 0.000 1.004 177 S HN 0.504 nan 8.310 nan 0.000 0.483 178 N N 2.652 121.060 118.700 -0.487 0.000 2.518 178 N HA 0.514 5.254 4.740 -0.001 0.000 0.266 178 N C 0.160 175.204 175.510 -0.776 0.000 1.196 178 N CA 0.306 52.946 53.050 -0.683 0.000 0.947 178 N CB 1.486 39.270 38.487 -1.172 0.000 1.098 178 N HN 0.853 nan 8.380 nan 0.000 0.450 179 G N -1.142 107.453 108.800 -0.342 0.000 2.690 179 G HA2 0.747 4.707 3.960 -0.001 0.000 0.293 179 G HA3 0.747 4.707 3.960 -0.001 0.000 0.293 179 G C -1.717 173.307 174.900 0.206 0.000 1.399 179 G CA -0.485 44.583 45.100 -0.054 0.000 0.890 179 G HN 0.658 nan 8.290 nan 0.000 0.485 180 A N 0.002 122.976 122.820 0.256 0.000 2.572 180 A HA 0.856 5.176 4.320 -0.001 0.000 0.295 180 A C -1.568 176.246 177.584 0.383 0.000 1.072 180 A CA -0.521 51.704 52.037 0.313 0.000 0.691 180 A CB 1.583 20.803 19.000 0.367 0.000 1.291 180 A HN 0.719 nan 8.150 nan 0.000 0.404 181 I N 0.464 121.321 120.570 0.479 0.000 2.689 181 I HA 0.746 4.915 4.170 -0.001 0.000 0.299 181 I C 0.291 176.732 176.117 0.541 0.000 1.059 181 I CA -0.090 61.547 61.300 0.561 0.000 1.055 181 I CB 2.272 40.556 38.000 0.473 0.000 1.243 181 I HN 0.928 nan 8.210 nan 0.000 0.425 182 A N 4.345 127.462 122.820 0.496 0.000 2.475 182 A HA 0.927 5.246 4.320 -0.001 0.000 0.301 182 A C -2.000 175.761 177.584 0.295 0.000 1.059 182 A CA -0.506 51.604 52.037 0.121 0.000 0.710 182 A CB 1.175 20.015 19.000 -0.268 0.000 1.288 182 A HN 0.801 nan 8.150 nan 0.000 0.408 183 W N 0.494 121.841 121.300 0.077 0.000 3.167 183 W HA 0.815 5.475 4.660 -0.001 0.000 0.324 183 W C -0.645 175.892 176.519 0.030 0.000 1.230 183 W CA -0.441 56.949 57.345 0.075 0.000 1.184 183 W CB 1.008 30.526 29.460 0.097 0.000 1.414 183 W HN 1.077 nan 8.180 nan 0.000 0.551 184 S N 0.301 116.103 115.700 0.170 0.000 2.656 184 S HA 0.418 4.887 4.470 -0.001 0.000 0.273 184 S C -0.584 174.086 174.600 0.116 0.000 1.168 184 S CA -0.597 57.591 58.200 -0.020 0.000 0.817 184 S CB 0.993 63.934 63.200 -0.431 0.000 1.146 184 S HN 0.693 nan 8.310 nan 0.000 0.475 185 N N 1.114 119.850 118.700 0.061 0.000 2.200 185 N HA 0.097 4.837 4.740 -0.001 0.000 0.224 185 N C -0.091 175.454 175.510 0.059 0.000 1.179 185 N CA -0.334 52.769 53.050 0.088 0.000 0.877 185 N CB 0.085 38.633 38.487 0.102 0.000 1.072 185 N HN 0.631 nan 8.380 nan 0.000 0.519 186 Q N 1.216 121.039 119.800 0.038 0.000 2.274 186 Q HA 0.047 4.386 4.340 -0.001 0.000 0.280 186 Q C 0.607 176.680 176.000 0.122 0.000 1.047 186 Q CA 0.309 56.161 55.803 0.081 0.000 0.907 186 Q CB 0.732 29.558 28.738 0.146 0.000 1.171 186 Q HN 0.104 nan 8.270 nan 0.000 0.381 187 T N 1.758 116.365 114.554 0.089 0.000 2.412 187 T HA -0.296 4.054 4.350 -0.001 0.000 0.228 187 T C 0.708 175.465 174.700 0.095 0.000 1.426 187 T CA 2.156 64.302 62.100 0.077 0.000 1.096 187 T CB -0.305 68.599 68.868 0.059 0.000 0.834 187 T HN 0.814 nan 8.240 nan 0.000 0.439 188 S N 0.540 116.303 115.700 0.105 0.000 2.128 188 S HA 0.497 4.967 4.470 -0.001 0.000 0.157 188 S C -0.659 174.013 174.600 0.121 0.000 1.650 188 S CA -0.966 57.293 58.200 0.098 0.000 1.269 188 S CB -0.165 63.064 63.200 0.048 0.000 1.227 188 S HN 0.298 nan 8.310 nan 0.000 0.405 189 F N 3.527 123.482 119.950 0.009 0.000 2.459 189 F HA 0.511 5.037 4.527 -0.001 0.000 0.346 189 F C 0.869 176.670 175.800 0.002 0.000 1.128 189 F CA 0.328 58.324 58.000 -0.006 0.000 1.268 189 F CB 0.855 39.847 39.000 -0.015 0.000 1.161 189 F HN 0.521 nan 8.300 nan 0.000 0.583 190 T N 2.377 116.458 114.554 -0.789 0.000 2.892 190 T HA 0.284 4.633 4.350 -0.001 0.000 0.280 190 T C 0.390 174.885 174.700 -0.342 0.000 1.004 190 T CA -0.666 61.178 62.100 -0.427 0.000 0.950 190 T CB 0.989 69.618 68.868 -0.399 0.000 1.309 190 T HN 0.708 nan 8.240 nan 0.000 0.592 191 c N -0.370 118.153 118.600 -0.128 0.000 3.364 191 c HA 0.218 4.788 4.570 -0.001 0.000 0.340 191 c C 2.472 176.544 174.090 -0.031 0.000 1.336 191 c CA -0.211 56.128 56.329 0.016 0.000 1.778 191 c CB -0.443 42.150 42.510 0.138 0.000 2.398 191 c HN 0.890 nan 8.230 nan 0.000 0.667 192 Q N 1.664 121.403 119.800 -0.102 0.000 2.364 192 Q HA -0.091 4.249 4.340 -0.001 0.000 0.209 192 Q C 0.949 176.882 176.000 -0.112 0.000 0.977 192 Q CA 1.748 57.498 55.803 -0.089 0.000 0.885 192 Q CB -0.292 28.391 28.738 -0.092 0.000 0.941 192 Q HN 0.568 nan 8.270 nan 0.000 0.464 193 D N -1.491 118.810 120.400 -0.165 0.000 2.474 193 D HA 0.063 4.702 4.640 -0.001 0.000 0.213 193 D C 1.193 177.419 176.300 -0.124 0.000 1.120 193 D CA -0.109 53.804 54.000 -0.145 0.000 0.836 193 D CB 0.209 40.908 40.800 -0.167 0.000 1.019 193 D HN 0.212 nan 8.370 nan 0.000 0.507 194 I N 0.128 120.618 120.570 -0.134 0.000 2.226 194 I HA -0.189 3.981 4.170 -0.001 0.000 0.245 194 I C 1.129 177.018 176.117 -0.381 0.000 1.100 194 I CA 1.301 62.489 61.300 -0.187 0.000 1.374 194 I CB -0.043 37.830 38.000 -0.212 0.000 1.057 194 I HN -0.148 nan 8.210 nan 0.000 0.413 195 F N 0.954 120.806 119.950 -0.162 0.000 2.663 195 F HA 0.163 4.690 4.527 -0.001 0.000 0.299 195 F C 1.085 176.700 175.800 -0.309 0.000 1.143 195 F CA -0.193 57.628 58.000 -0.299 0.000 1.387 195 F CB -0.405 38.206 39.000 -0.648 0.000 1.019 195 F HN -0.108 nan 8.300 nan 0.000 0.523 196 K N 1.834 122.181 120.400 -0.088 0.000 2.144 196 K HA 0.163 4.482 4.320 -0.001 0.000 0.270 196 K C -0.124 176.443 176.600 -0.056 0.000 1.005 196 K CA -0.149 56.088 56.287 -0.084 0.000 0.932 196 K CB 0.771 33.223 32.500 -0.079 0.000 1.021 196 K HN 0.227 nan 8.250 nan 0.000 0.462 197 E N 1.755 121.928 120.200 -0.044 0.000 7.248 197 E HA -0.148 4.202 4.350 -0.001 0.000 0.196 197 E C -1.446 175.147 176.600 -0.012 0.000 0.968 197 E CA 0.232 56.617 56.400 -0.026 0.000 1.630 197 E CB -0.555 29.129 29.700 -0.027 0.000 0.910 197 E HN 0.862 nan 8.360 nan 0.000 0.277 198 T N 0.000 114.552 114.554 -0.004 0.000 3.816 198 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 198 T CA 0.000 62.105 62.100 0.009 0.000 1.349 198 T CB 0.000 68.879 68.868 0.019 0.000 0.612 198 T HN 0.000 nan 8.240 nan 0.000 0.658