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 2hpk_1_A DATA FIRST_RESID 3 DATA SEQUENCE ERLNEQNNES YRYLRSVGNQ WQFNXXXXXX XXXSRLYKRF DTFDLDSDGK DATA SEQUENCE XEXDEVLYWP DRXRQLVNAT DEQVEKXRDA VRVFFLHKGV EPVNGLLRED DATA SEQUENCE WVEANRVFAE AERERERRGE PSLIALLSNS YYDVLDDDGD GTVDVDELKT DATA SEQUENCE XXKAFDVPQE AAYTFFEKAD TDKSGKLERT ELVHLFRKFW 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.610 176.600 0.017 0.000 1.382 3 E CA 0.000 56.413 56.400 0.021 0.000 0.976 3 E CB 0.000 29.742 29.700 0.071 0.000 0.812 4 R N 0.712 121.245 120.500 0.055 0.000 2.048 4 R HA 0.253 4.593 4.340 0.001 0.000 0.224 4 R C 0.603 176.928 176.300 0.042 0.000 1.163 4 R CA 0.626 56.759 56.100 0.054 0.000 0.956 4 R CB -0.345 30.004 30.300 0.081 0.000 0.849 4 R HN 0.135 nan 8.270 nan 0.000 0.435 5 L N 2.289 123.559 121.223 0.079 0.000 2.395 5 L HA 0.178 4.518 4.340 0.001 0.000 0.269 5 L C -0.287 176.485 176.870 -0.163 0.000 1.133 5 L CA -0.514 54.391 54.840 0.107 0.000 0.812 5 L CB 0.679 42.934 42.059 0.326 0.000 1.125 5 L HN 0.409 nan 8.230 nan 0.000 0.452 6 N N -0.543 118.074 118.700 -0.139 0.000 3.378 6 N HA 0.122 4.862 4.740 0.001 0.000 0.294 6 N C -0.083 175.405 175.510 -0.036 0.000 1.544 6 N CA -0.826 51.993 53.050 -0.385 0.000 0.872 6 N CB 0.399 38.739 38.487 -0.246 0.000 1.670 6 N HN 0.309 nan 8.380 nan 0.000 0.551 7 E N -0.414 119.773 120.200 -0.021 0.000 2.171 7 E HA -0.250 4.101 4.350 0.001 0.000 0.197 7 E C 1.263 177.896 176.600 0.056 0.000 0.997 7 E CA 2.053 58.496 56.400 0.073 0.000 0.810 7 E CB -0.269 29.457 29.700 0.043 0.000 0.738 7 E HN 0.713 nan 8.360 nan 0.000 0.467 8 Q N -0.362 119.454 119.800 0.027 0.000 2.425 8 Q HA 0.069 4.409 4.340 0.001 0.000 0.204 8 Q C 0.851 176.874 176.000 0.037 0.000 0.933 8 Q CA 0.730 56.549 55.803 0.027 0.000 0.939 8 Q CB 0.255 29.001 28.738 0.013 0.000 1.044 8 Q HN 0.107 nan 8.270 nan 0.000 0.513 9 N N 0.614 119.347 118.700 0.054 0.000 2.332 9 N HA 0.094 4.835 4.740 0.001 0.000 0.190 9 N C -0.849 174.716 175.510 0.091 0.000 1.117 9 N CA 0.171 53.262 53.050 0.068 0.000 0.883 9 N CB 0.799 39.331 38.487 0.074 0.000 1.089 9 N HN 0.254 nan 8.380 nan 0.000 0.480 10 N N 0.302 119.073 118.700 0.118 0.000 2.455 10 N HA 0.006 4.747 4.740 0.001 0.000 0.285 10 N C -0.111 175.454 175.510 0.092 0.000 1.080 10 N CA 0.003 53.130 53.050 0.128 0.000 0.932 10 N CB 1.850 40.493 38.487 0.261 0.000 1.610 10 N HN -0.248 nan 8.380 nan 0.000 0.493 11 E N 1.601 121.787 120.200 -0.023 0.000 2.152 11 E HA 0.059 4.409 4.350 0.001 0.000 0.192 11 E C 1.060 177.643 176.600 -0.029 0.000 0.983 11 E CA 1.388 57.717 56.400 -0.119 0.000 0.818 11 E CB 0.172 29.611 29.700 -0.435 0.000 0.758 11 E HN 0.560 nan 8.360 nan 0.000 0.467 12 S N -0.736 114.967 115.700 0.004 0.000 2.383 12 S HA -0.116 4.354 4.470 0.001 0.000 0.227 12 S C 1.577 176.209 174.600 0.052 0.000 1.026 12 S CA 0.988 59.214 58.200 0.043 0.000 0.981 12 S CB -0.410 62.751 63.200 -0.065 0.000 0.818 12 S HN 0.417 nan 8.310 nan 0.000 0.472 13 Y N 1.682 122.039 120.300 0.094 0.000 2.181 13 Y HA -0.106 4.444 4.550 0.001 0.000 0.288 13 Y C 2.624 178.574 175.900 0.083 0.000 1.146 13 Y CA 1.085 59.250 58.100 0.109 0.000 1.164 13 Y CB -0.105 38.421 38.460 0.110 0.000 0.982 13 Y HN 0.131 nan 8.280 nan 0.000 0.515 14 R N -0.968 119.665 120.500 0.222 0.000 2.083 14 R HA -0.259 4.082 4.340 0.001 0.000 0.237 14 R C 2.092 178.471 176.300 0.132 0.000 1.137 14 R CA 2.068 58.252 56.100 0.141 0.000 0.951 14 R CB -0.924 29.433 30.300 0.096 0.000 0.851 14 R HN 0.389 nan 8.270 nan 0.000 0.434 15 Y N 1.775 122.110 120.300 0.059 0.000 2.097 15 Y HA -0.230 4.321 4.550 0.001 0.000 0.282 15 Y C 2.024 177.948 175.900 0.040 0.000 1.152 15 Y CA 1.599 59.732 58.100 0.054 0.000 1.136 15 Y CB -0.441 38.062 38.460 0.071 0.000 0.975 15 Y HN -0.056 nan 8.280 nan 0.000 0.498 16 L N -0.089 121.103 121.223 -0.052 0.000 2.013 16 L HA -0.286 4.054 4.340 0.001 0.000 0.212 16 L C 2.626 179.437 176.870 -0.098 0.000 1.073 16 L CA 1.580 56.355 54.840 -0.108 0.000 0.753 16 L CB -0.584 41.523 42.059 0.080 0.000 0.890 16 L HN 0.206 nan 8.230 nan 0.000 0.432 17 R N -0.054 120.450 120.500 0.006 0.000 2.148 17 R HA -0.074 4.266 4.340 0.001 0.000 0.223 17 R C 2.499 178.768 176.300 -0.051 0.000 1.088 17 R CA 1.449 57.555 56.100 0.010 0.000 0.985 17 R CB -0.822 29.515 30.300 0.062 0.000 0.880 17 R HN 0.531 nan 8.270 nan 0.000 0.451 18 S N 0.939 116.580 115.700 -0.098 0.000 2.419 18 S HA -0.099 4.372 4.470 0.001 0.000 0.233 18 S C 2.013 176.525 174.600 -0.147 0.000 1.016 18 S CA 1.287 59.424 58.200 -0.105 0.000 0.974 18 S CB -0.508 62.639 63.200 -0.088 0.000 0.786 18 S HN 0.237 nan 8.310 nan 0.000 0.492 19 V N -2.490 117.277 119.914 -0.246 0.000 3.647 19 V HA 0.667 4.787 4.120 0.001 0.000 0.279 19 V C 1.468 177.493 176.094 -0.115 0.000 1.314 19 V CA 0.226 62.404 62.300 -0.204 0.000 1.125 19 V CB -0.851 30.781 31.823 -0.318 0.000 0.907 19 V HN 0.846 nan 8.190 nan 0.000 0.434 20 G N 1.034 109.784 108.800 -0.083 0.000 2.141 20 G HA2 -0.269 3.692 3.960 0.001 0.000 0.231 20 G HA3 -0.269 3.692 3.960 0.001 0.000 0.231 20 G C 0.002 174.897 174.900 -0.009 0.000 0.984 20 G CA 0.228 45.308 45.100 -0.033 0.000 0.660 20 G HN 0.754 nan 8.290 nan 0.000 0.525 21 N N 0.445 119.137 118.700 -0.013 0.000 2.422 21 N HA 0.360 5.101 4.740 0.001 0.000 0.264 21 N C 1.035 176.614 175.510 0.115 0.000 1.063 21 N CA -0.274 52.803 53.050 0.044 0.000 0.959 21 N CB 0.859 39.359 38.487 0.023 0.000 1.087 21 N HN 0.145 nan 8.380 nan 0.000 0.483 22 Q N 2.515 122.395 119.800 0.134 0.000 2.246 22 Q HA 0.023 4.363 4.340 0.001 0.000 0.202 22 Q C -0.282 175.841 176.000 0.205 0.000 0.883 22 Q CA -0.346 55.540 55.803 0.139 0.000 0.952 22 Q CB -0.249 28.531 28.738 0.071 0.000 1.078 22 Q HN 0.607 nan 8.270 nan 0.000 0.493 23 W N 2.681 124.029 121.300 0.079 0.000 2.484 23 W HA -0.046 4.615 4.660 0.001 0.000 0.337 23 W C 0.177 176.816 176.519 0.200 0.000 1.214 23 W CA 0.813 58.219 57.345 0.101 0.000 1.296 23 W CB 0.445 29.946 29.460 0.068 0.000 1.174 23 W HN -0.052 nan 8.180 nan 0.000 0.564 24 Q N 6.409 125.864 119.800 -0.575 0.000 2.304 24 Q HA 0.283 4.623 4.340 0.001 0.000 0.270 24 Q C -1.448 173.968 176.000 -0.972 0.000 1.035 24 Q CA -0.914 54.632 55.803 -0.428 0.000 0.781 24 Q CB 0.751 29.375 28.738 -0.191 0.000 1.261 24 Q HN 0.380 nan 8.270 nan 0.000 0.444 25 F N 3.794 123.262 119.950 -0.804 0.000 2.578 25 F HA 0.279 4.806 4.527 0.001 0.000 0.376 25 F C 0.351 175.998 175.800 -0.256 0.000 1.085 25 F CA 0.288 57.983 58.000 -0.508 0.000 1.260 25 F CB 0.406 39.440 39.000 0.057 0.000 1.095 25 F HN 0.773 nan 8.300 nan 0.000 0.573 37 R N 0.643 121.215 120.500 0.120 0.000 2.081 37 R HA 0.153 4.494 4.340 0.001 0.000 0.235 37 R C 2.101 178.458 176.300 0.095 0.000 1.131 37 R CA 1.599 57.741 56.100 0.070 0.000 0.960 37 R CB -0.489 29.818 30.300 0.012 0.000 0.856 37 R HN 0.380 nan 8.270 nan 0.000 0.436 38 L N -0.006 121.288 121.223 0.120 0.000 2.046 38 L HA -0.178 4.162 4.340 0.001 0.000 0.208 38 L C 1.702 178.788 176.870 0.361 0.000 1.077 38 L CA 1.745 56.696 54.840 0.186 0.000 0.747 38 L CB -0.603 41.482 42.059 0.043 0.000 0.896 38 L HN 0.130 nan 8.230 nan 0.000 0.432 39 Y N -0.526 119.957 120.300 0.304 0.000 2.293 39 Y HA -0.231 4.319 4.550 0.001 0.000 0.291 39 Y C 2.401 178.384 175.900 0.138 0.000 1.137 39 Y CA 1.142 59.384 58.100 0.237 0.000 1.202 39 Y CB -0.207 38.338 38.460 0.143 0.000 0.990 39 Y HN 0.094 nan 8.280 nan 0.000 0.537 40 K N 0.282 120.825 120.400 0.239 0.000 2.113 40 K HA -0.193 4.128 4.320 0.001 0.000 0.208 40 K C 2.022 178.636 176.600 0.024 0.000 1.047 40 K CA 1.403 57.754 56.287 0.106 0.000 0.928 40 K CB -0.238 32.295 32.500 0.056 0.000 0.716 40 K HN 0.188 nan 8.250 nan 0.000 0.446 41 R N -1.039 119.491 120.500 0.051 0.000 2.081 41 R HA -0.079 4.262 4.340 0.001 0.000 0.235 41 R C 2.148 178.324 176.300 -0.206 0.000 1.131 41 R CA 1.553 57.615 56.100 -0.063 0.000 0.960 41 R CB -0.391 30.039 30.300 0.216 0.000 0.856 41 R HN 0.202 nan 8.270 nan 0.000 0.436 42 F N 1.877 121.578 119.950 -0.415 0.000 2.095 42 F HA -0.243 4.284 4.527 0.001 0.000 0.298 42 F C 1.593 177.237 175.800 -0.261 0.000 1.104 42 F CA 1.741 59.300 58.000 -0.736 0.000 1.232 42 F CB -0.046 38.345 39.000 -1.014 0.000 0.987 42 F HN -0.015 nan 8.300 nan 0.000 0.475 43 D N -0.576 119.869 120.400 0.074 0.000 2.219 43 D HA -0.116 4.524 4.640 0.001 0.000 0.205 43 D C 2.275 178.542 176.300 -0.055 0.000 0.970 43 D CA 1.629 55.670 54.000 0.070 0.000 0.851 43 D CB -0.562 40.315 40.800 0.128 0.000 0.943 43 D HN 0.304 nan 8.370 nan 0.000 0.488 44 T N 0.478 114.946 114.554 -0.144 0.000 2.746 44 T HA -0.119 4.232 4.350 0.001 0.000 0.267 44 T C 1.605 176.253 174.700 -0.086 0.000 1.039 44 T CA 0.692 62.688 62.100 -0.173 0.000 1.142 44 T CB -0.297 68.368 68.868 -0.338 0.000 0.866 44 T HN 0.083 nan 8.240 nan 0.000 0.444 45 F N 1.412 121.339 119.950 -0.039 0.000 2.407 45 F HA 0.126 4.653 4.527 0.000 0.000 0.299 45 F C 1.262 176.966 175.800 -0.160 0.000 1.097 45 F CA -0.262 57.733 58.000 -0.008 0.000 1.422 45 F CB -0.418 38.473 39.000 -0.182 0.000 1.067 45 F HN 0.063 nan 8.300 nan 0.000 0.539 46 D N 0.871 121.177 120.400 -0.156 0.000 2.483 46 D HA 0.091 4.731 4.640 0.001 0.000 0.220 46 D C 1.249 177.506 176.300 -0.072 0.000 1.173 46 D CA 0.179 54.048 54.000 -0.219 0.000 0.964 46 D CB -0.008 40.611 40.800 -0.301 0.000 1.046 46 D HN 0.162 nan 8.370 nan 0.000 0.517 47 L N 1.734 122.923 121.223 -0.057 0.000 2.131 47 L HA -0.101 4.240 4.340 0.001 0.000 0.210 47 L C 1.698 178.519 176.870 -0.082 0.000 1.092 47 L CA 1.040 55.834 54.840 -0.078 0.000 0.759 47 L CB -0.228 41.717 42.059 -0.190 0.000 0.903 47 L HN 0.373 nan 8.230 nan 0.000 0.435 48 D N -1.991 118.367 120.400 -0.069 0.000 2.349 48 D HA -0.044 4.597 4.640 0.001 0.000 0.214 48 D C 0.819 177.111 176.300 -0.015 0.000 1.063 48 D CA 0.329 54.300 54.000 -0.048 0.000 0.847 48 D CB 0.316 41.088 40.800 -0.047 0.000 0.933 48 D HN 0.048 nan 8.370 nan 0.000 0.513 49 S N 0.723 116.422 115.700 -0.001 0.000 3.561 49 S HA -0.193 4.277 4.470 0.001 0.000 0.318 49 S C 0.569 175.202 174.600 0.055 0.000 1.181 49 S CA 0.916 59.137 58.200 0.035 0.000 0.916 49 S CB -1.533 61.683 63.200 0.027 0.000 0.966 49 S HN 0.723 nan 8.310 nan 0.000 0.550 50 D N 0.584 121.016 120.400 0.053 0.000 2.349 50 D HA 0.291 4.931 4.640 0.001 0.000 0.224 50 D C 1.358 177.725 176.300 0.110 0.000 1.029 50 D CA 0.958 54.996 54.000 0.064 0.000 0.879 50 D CB -0.690 40.136 40.800 0.043 0.000 0.906 50 D HN 0.936 nan 8.370 nan 0.000 0.528 51 G N 0.090 109.002 108.800 0.187 0.000 2.157 51 G HA2 -0.305 3.656 3.960 0.001 0.000 0.248 51 G HA3 -0.305 3.656 3.960 0.001 0.000 0.248 51 G C 0.157 175.287 174.900 0.383 0.000 0.979 51 G CA 0.495 45.756 45.100 0.268 0.000 0.650 51 G HN 0.706 nan 8.290 nan 0.000 0.529 57 E N 1.092 121.241 120.200 -0.085 0.000 2.072 57 E HA -0.047 4.304 4.350 0.001 0.000 0.190 57 E C 2.341 178.889 176.600 -0.086 0.000 0.982 57 E CA 1.868 58.207 56.400 -0.102 0.000 0.803 57 E CB 0.293 29.933 29.700 -0.099 0.000 0.755 57 E HN 0.324 nan 8.360 nan 0.000 0.453 58 V N -0.585 119.234 119.914 -0.160 0.000 2.626 58 V HA -0.131 3.989 4.120 0.001 0.000 0.252 58 V C 1.930 178.013 176.094 -0.018 0.000 1.067 58 V CA 1.307 63.463 62.300 -0.241 0.000 1.081 58 V CB -0.545 30.697 31.823 -0.969 0.000 0.686 58 V HN 0.156 nan 8.190 nan 0.000 0.468 59 L N -1.325 119.884 121.223 -0.024 0.000 2.554 59 L HA 0.068 4.408 4.340 0.001 0.000 0.226 59 L C 2.399 179.252 176.870 -0.029 0.000 1.137 59 L CA 0.916 55.768 54.840 0.020 0.000 0.863 59 L CB -0.694 41.372 42.059 0.012 0.000 0.985 59 L HN 0.425 nan 8.230 nan 0.000 0.451 60 Y N 0.336 120.499 120.300 -0.228 0.000 2.151 60 Y HA -0.292 4.259 4.550 0.001 0.000 0.284 60 Y C 1.965 177.642 175.900 -0.372 0.000 1.166 60 Y CA 1.496 59.359 58.100 -0.396 0.000 1.163 60 Y CB -0.434 37.633 38.460 -0.654 0.000 0.974 60 Y HN 0.102 nan 8.280 nan 0.000 0.511 61 W N 1.094 122.298 121.300 -0.160 0.000 2.354 61 W HA -0.146 4.514 4.660 0.000 0.000 0.315 61 W C -0.035 176.340 176.519 -0.241 0.000 1.206 61 W CA 1.233 58.443 57.345 -0.225 0.000 1.290 61 W CB -1.842 27.700 29.460 0.137 0.000 1.152 61 W HN 0.124 nan 8.180 nan 0.000 0.489 62 P HA -0.140 nan 4.420 nan 0.000 0.218 62 P C 0.587 177.819 177.300 -0.114 0.000 1.149 62 P CA 1.766 64.860 63.100 -0.011 0.000 0.817 62 P CB -0.046 31.659 31.700 0.008 0.000 0.785 63 D N -0.334 119.975 120.400 -0.152 0.000 2.117 63 D HA -0.111 4.529 4.640 0.001 0.000 0.197 63 D C 1.550 177.711 176.300 -0.232 0.000 0.987 63 D CA 0.861 54.754 54.000 -0.178 0.000 0.829 63 D CB -0.502 40.202 40.800 -0.159 0.000 0.961 63 D HN 0.213 nan 8.370 nan 0.000 0.460 67 Q N 1.356 121.115 119.800 -0.069 0.000 2.311 67 Q HA 0.161 4.501 4.340 0.001 0.000 0.203 67 Q C 1.792 177.770 176.000 -0.038 0.000 0.954 67 Q CA 1.016 56.789 55.803 -0.051 0.000 0.885 67 Q CB 0.361 29.067 28.738 -0.053 0.000 0.963 67 Q HN 0.470 nan 8.270 nan 0.000 0.471 68 L N 0.064 121.264 121.223 -0.038 0.000 2.509 68 L HA 0.063 4.404 4.340 0.001 0.000 0.222 68 L C 1.061 177.919 176.870 -0.021 0.000 1.123 68 L CA 0.061 54.885 54.840 -0.025 0.000 0.856 68 L CB 0.170 42.216 42.059 -0.021 0.000 0.985 68 L HN -0.045 nan 8.230 nan 0.000 0.456 69 V N -4.483 115.415 119.914 -0.026 0.000 3.084 69 V HA 0.485 4.605 4.120 0.001 0.000 0.311 69 V C -1.143 174.936 176.094 -0.026 0.000 1.311 69 V CA -0.980 61.306 62.300 -0.023 0.000 1.062 69 V CB 1.960 33.770 31.823 -0.022 0.000 1.113 69 V HN 0.049 nan 8.190 nan 0.000 0.468 70 N N 0.795 119.480 118.700 -0.024 0.000 2.791 70 N HA 0.731 5.471 4.740 0.001 0.000 0.265 70 N C -0.305 175.190 175.510 -0.024 0.000 1.580 70 N CA 0.104 53.140 53.050 -0.023 0.000 0.809 70 N CB 1.357 39.833 38.487 -0.018 0.000 1.178 70 N HN 1.139 nan 8.380 nan 0.000 0.499 71 A N 0.376 123.178 122.820 -0.030 0.000 2.287 71 A HA 0.538 4.858 4.320 0.001 0.000 0.273 71 A C 0.861 178.429 177.584 -0.027 0.000 1.091 71 A CA -0.435 51.584 52.037 -0.030 0.000 0.817 71 A CB 0.108 19.083 19.000 -0.043 0.000 1.069 71 A HN 0.416 nan 8.150 nan 0.000 0.492 72 T N -0.878 113.662 114.554 -0.022 0.000 2.900 72 T HA 0.134 4.484 4.350 0.001 0.000 0.307 72 T C 0.397 175.083 174.700 -0.025 0.000 1.065 72 T CA 0.228 62.316 62.100 -0.020 0.000 1.105 72 T CB 0.414 69.274 68.868 -0.014 0.000 0.979 72 T HN 0.521 nan 8.240 nan 0.000 0.544 73 D N 0.500 120.887 120.400 -0.021 0.000 2.149 73 D HA -0.157 4.484 4.640 0.001 0.000 0.194 73 D C 1.784 178.070 176.300 -0.023 0.000 1.001 73 D CA 1.713 55.699 54.000 -0.023 0.000 0.849 73 D CB -0.211 40.578 40.800 -0.018 0.000 0.939 73 D HN 0.916 nan 8.370 nan 0.000 0.449 74 E N 0.348 120.537 120.200 -0.019 0.000 2.077 74 E HA -0.202 4.148 4.350 0.001 0.000 0.193 74 E C 1.973 178.558 176.600 -0.025 0.000 0.989 74 E CA 0.895 57.284 56.400 -0.018 0.000 0.800 74 E CB 0.105 29.797 29.700 -0.013 0.000 0.746 74 E HN 0.320 nan 8.360 nan 0.000 0.452 75 Q N -0.161 119.623 119.800 -0.027 0.000 2.079 75 Q HA -0.124 4.216 4.340 0.001 0.000 0.200 75 Q C 2.322 178.285 176.000 -0.061 0.000 0.974 75 Q CA 1.528 57.309 55.803 -0.037 0.000 0.840 75 Q CB 0.121 28.839 28.738 -0.032 0.000 0.898 75 Q HN 0.199 nan 8.270 nan 0.000 0.430 76 V N 0.957 120.835 119.914 -0.060 0.000 2.343 76 V HA -0.252 3.869 4.120 0.001 0.000 0.247 76 V C 2.160 178.213 176.094 -0.067 0.000 1.051 76 V CA 2.018 64.271 62.300 -0.077 0.000 1.036 76 V CB -0.437 31.348 31.823 -0.064 0.000 0.654 76 V HN 0.332 nan 8.190 nan 0.000 0.451 77 E N 0.740 120.913 120.200 -0.045 0.000 2.107 77 E HA -0.107 4.243 4.350 0.001 0.000 0.191 77 E C 1.401 177.983 176.600 -0.030 0.000 0.982 77 E CA 0.784 57.166 56.400 -0.031 0.000 0.809 77 E CB -0.126 29.562 29.700 -0.020 0.000 0.756 77 E HN 0.534 nan 8.360 nan 0.000 0.459 81 D N 1.297 121.715 120.400 0.029 0.000 2.117 81 D HA 0.024 4.664 4.640 0.001 0.000 0.198 81 D C 1.736 178.077 176.300 0.068 0.000 0.982 81 D CA 1.549 55.577 54.000 0.046 0.000 0.828 81 D CB 0.171 40.986 40.800 0.025 0.000 0.967 81 D HN 0.332 nan 8.370 nan 0.000 0.464 82 A N -0.171 122.680 122.820 0.052 0.000 1.933 82 A HA -0.090 4.230 4.320 0.001 0.000 0.218 82 A C 2.416 180.086 177.584 0.144 0.000 1.175 82 A CA 1.388 53.463 52.037 0.064 0.000 0.628 82 A CB -0.713 18.297 19.000 0.018 0.000 0.814 82 A HN 0.225 nan 8.150 nan 0.000 0.444 83 V N -0.045 119.989 119.914 0.199 0.000 2.358 83 V HA -0.239 3.881 4.120 0.001 0.000 0.246 83 V C 2.603 178.946 176.094 0.415 0.000 1.047 83 V CA 2.191 64.716 62.300 0.375 0.000 1.035 83 V CB -0.812 31.255 31.823 0.407 0.000 0.658 83 V HN 0.677 nan 8.190 nan 0.000 0.452 84 R N 0.075 120.728 120.500 0.255 0.000 2.082 84 R HA -0.174 4.167 4.340 0.001 0.000 0.234 84 R C 2.269 178.693 176.300 0.207 0.000 1.136 84 R CA 2.224 58.448 56.100 0.207 0.000 0.935 84 R CB -0.506 29.869 30.300 0.124 0.000 0.842 84 R HN 0.361 nan 8.270 nan 0.000 0.430 85 V N 0.963 120.984 119.914 0.178 0.000 2.255 85 V HA -0.277 3.843 4.120 0.001 0.000 0.247 85 V C 2.134 178.352 176.094 0.205 0.000 1.051 85 V CA 2.176 64.592 62.300 0.193 0.000 1.018 85 V CB -0.785 31.113 31.823 0.124 0.000 0.641 85 V HN 0.364 nan 8.190 nan 0.000 0.445 86 F N 0.482 120.406 119.950 -0.043 0.000 2.065 86 F HA -0.235 4.292 4.527 0.001 0.000 0.298 86 F C 2.018 177.578 175.800 -0.400 0.000 1.112 86 F CA 1.929 59.753 58.000 -0.293 0.000 1.212 86 F CB -0.482 38.237 39.000 -0.469 0.000 0.975 86 F HN 0.138 nan 8.300 nan 0.000 0.476 87 F N -0.555 119.315 119.950 -0.135 0.000 2.456 87 F HA -0.046 4.481 4.527 0.000 0.000 0.298 87 F C 2.036 177.717 175.800 -0.198 0.000 1.104 87 F CA 0.745 58.575 58.000 -0.284 0.000 1.435 87 F CB -0.732 38.199 39.000 -0.115 0.000 1.078 87 F HN 0.065 nan 8.300 nan 0.000 0.546 88 L N -0.387 120.883 121.223 0.078 0.000 2.046 88 L HA -0.226 4.115 4.340 0.001 0.000 0.208 88 L C 2.432 179.240 176.870 -0.104 0.000 1.077 88 L CA 2.117 56.961 54.840 0.007 0.000 0.747 88 L CB -0.929 41.140 42.059 0.018 0.000 0.896 88 L HN 0.186 nan 8.230 nan 0.000 0.432 89 H N -0.095 118.889 119.070 -0.144 0.000 2.462 89 H HA -0.007 4.550 4.556 0.001 0.000 0.292 89 H C 1.368 176.547 175.328 -0.249 0.000 1.049 89 H CA 1.026 57.007 56.048 -0.113 0.000 1.334 89 H CB 0.187 29.953 29.762 0.007 0.000 1.404 89 H HN 0.372 nan 8.280 nan 0.000 0.544 90 K N 0.184 120.239 120.400 -0.576 0.000 2.555 90 K HA -0.004 4.316 4.320 0.001 0.000 0.193 90 K C 1.116 177.592 176.600 -0.207 0.000 1.032 90 K CA 0.697 56.584 56.287 -0.668 0.000 1.004 90 K CB 0.371 32.274 32.500 -0.995 0.000 0.804 90 K HN 0.512 nan 8.250 nan 0.000 0.496 91 G N 0.597 109.345 108.800 -0.087 0.000 2.184 91 G HA2 -0.219 3.741 3.960 0.001 0.000 0.206 91 G HA3 -0.219 3.741 3.960 0.001 0.000 0.206 91 G C 0.096 175.047 174.900 0.085 0.000 0.995 91 G CA -0.165 44.949 45.100 0.022 0.000 0.651 91 G HN 0.103 nan 8.290 nan 0.000 0.511 92 V N 2.708 122.676 119.914 0.090 0.000 2.364 92 V HA 0.301 4.421 4.120 0.001 0.000 0.252 92 V C 0.609 176.739 176.094 0.060 0.000 1.075 92 V CA -0.376 61.983 62.300 0.098 0.000 1.033 92 V CB 0.848 32.731 31.823 0.099 0.000 1.116 92 V HN 0.306 nan 8.190 nan 0.000 0.488 93 E N 7.214 127.450 120.200 0.060 0.000 2.354 93 E HA 0.175 4.525 4.350 0.001 0.000 0.269 93 E C -1.327 175.295 176.600 0.036 0.000 1.036 93 E CA -1.830 54.595 56.400 0.041 0.000 0.876 93 E CB 1.265 30.994 29.700 0.048 0.000 1.009 93 E HN 0.319 nan 8.360 nan 0.000 0.416 94 P HA -0.152 nan 4.420 nan 0.000 0.216 94 P C 1.249 178.563 177.300 0.023 0.000 1.153 94 P CA 0.957 64.072 63.100 0.024 0.000 0.858 94 P CB 0.346 32.059 31.700 0.021 0.000 0.789 95 V N -0.840 119.089 119.914 0.026 0.000 2.788 95 V HA 0.079 4.199 4.120 0.001 0.000 0.241 95 V C 1.883 177.996 176.094 0.031 0.000 1.083 95 V CA 1.266 63.580 62.300 0.025 0.000 1.103 95 V CB -0.812 31.024 31.823 0.023 0.000 0.800 95 V HN 0.005 nan 8.190 nan 0.000 0.476 96 N N 0.063 118.787 118.700 0.039 0.000 2.422 96 N HA 0.224 4.965 4.740 0.001 0.000 0.181 96 N C 1.114 176.662 175.510 0.064 0.000 1.080 96 N CA 0.935 54.014 53.050 0.049 0.000 0.893 96 N CB 0.526 39.045 38.487 0.052 0.000 0.973 96 N HN 0.515 nan 8.380 nan 0.000 0.456 97 G N 0.751 109.589 108.800 0.063 0.000 2.569 97 G HA2 -0.263 3.698 3.960 0.001 0.000 0.259 97 G HA3 -0.263 3.698 3.960 0.001 0.000 0.259 97 G C -0.898 174.075 174.900 0.121 0.000 1.263 97 G CA -0.053 45.094 45.100 0.078 0.000 0.928 97 G HN 0.333 nan 8.290 nan 0.000 0.572 98 L N -0.107 121.222 121.223 0.178 0.000 2.404 98 L HA 0.714 5.054 4.340 0.001 0.000 0.272 98 L C 0.135 177.222 176.870 0.362 0.000 0.980 98 L CA -0.643 54.359 54.840 0.270 0.000 0.836 98 L CB 1.347 43.621 42.059 0.358 0.000 1.238 98 L HN 0.669 nan 8.230 nan 0.000 0.408 99 L N 4.488 125.863 121.223 0.254 0.000 2.461 99 L HA 0.311 4.651 4.340 0.001 0.000 0.272 99 L C 1.726 178.615 176.870 0.031 0.000 1.197 99 L CA -0.035 54.920 54.840 0.192 0.000 0.836 99 L CB 0.362 42.487 42.059 0.110 0.000 1.105 99 L HN 0.736 nan 8.230 nan 0.000 0.477 100 R N 0.987 121.304 120.500 -0.304 0.000 2.139 100 R HA -0.193 4.147 4.340 0.001 0.000 0.243 100 R C 1.529 177.724 176.300 -0.176 0.000 1.145 100 R CA 1.610 57.177 56.100 -0.888 0.000 0.976 100 R CB 0.172 30.047 30.300 -0.710 0.000 0.866 100 R HN 0.658 nan 8.270 nan 0.000 0.449 101 E N 0.178 120.361 120.200 -0.029 0.000 2.204 101 E HA -0.124 4.226 4.350 0.001 0.000 0.194 101 E C 0.844 177.503 176.600 0.098 0.000 0.989 101 E CA 1.110 57.551 56.400 0.069 0.000 0.824 101 E CB 0.076 29.808 29.700 0.055 0.000 0.756 101 E HN 0.366 nan 8.360 nan 0.000 0.477 102 D N -1.219 119.236 120.400 0.091 0.000 2.369 102 D HA -0.035 4.605 4.640 0.001 0.000 0.211 102 D C 1.219 177.582 176.300 0.105 0.000 1.077 102 D CA -0.154 53.899 54.000 0.089 0.000 0.842 102 D CB -0.214 40.651 40.800 0.109 0.000 0.947 102 D HN 0.289 nan 8.370 nan 0.000 0.509 103 W N 1.753 122.999 121.300 -0.090 0.000 2.335 103 W HA -0.242 4.418 4.660 0.000 0.000 0.311 103 W C 1.345 177.779 176.519 -0.142 0.000 1.213 103 W CA 1.035 58.337 57.345 -0.072 0.000 1.274 103 W CB 0.045 29.418 29.460 -0.145 0.000 1.148 103 W HN -0.194 nan 8.180 nan 0.000 0.498 104 V N 0.924 120.695 119.914 -0.238 0.000 2.295 104 V HA -0.322 3.798 4.120 0.001 0.000 0.246 104 V C 2.297 178.113 176.094 -0.462 0.000 1.049 104 V CA 2.485 64.558 62.300 -0.379 0.000 1.024 104 V CB -1.140 30.585 31.823 -0.164 0.000 0.648 104 V HN 0.242 nan 8.190 nan 0.000 0.447 105 E N 0.361 120.194 120.200 -0.612 0.000 2.106 105 E HA -0.199 4.151 4.350 0.001 0.000 0.192 105 E C 2.209 178.543 176.600 -0.443 0.000 0.984 105 E CA 1.214 57.018 56.400 -0.993 0.000 0.806 105 E CB -0.220 28.861 29.700 -1.032 0.000 0.750 105 E HN 0.545 nan 8.360 nan 0.000 0.458 106 A N 1.585 124.229 122.820 -0.294 0.000 1.908 106 A HA -0.243 4.077 4.320 0.001 0.000 0.218 106 A C 2.025 179.414 177.584 -0.324 0.000 1.181 106 A CA 1.688 53.589 52.037 -0.226 0.000 0.627 106 A CB -0.743 18.196 19.000 -0.103 0.000 0.818 106 A HN 0.330 nan 8.150 nan 0.000 0.445 107 N N -0.678 117.729 118.700 -0.489 0.000 2.120 107 N HA -0.147 4.593 4.740 0.001 0.000 0.188 107 N C 1.891 177.269 175.510 -0.219 0.000 1.024 107 N CA 1.236 54.036 53.050 -0.418 0.000 0.852 107 N CB -0.250 37.900 38.487 -0.562 0.000 1.003 107 N HN 0.354 nan 8.380 nan 0.000 0.424 108 R N 0.861 121.243 120.500 -0.197 0.000 2.075 108 R HA -0.019 4.321 4.340 0.001 0.000 0.232 108 R C 2.231 178.289 176.300 -0.403 0.000 1.126 108 R CA 0.507 56.559 56.100 -0.079 0.000 0.963 108 R CB -1.253 29.239 30.300 0.319 0.000 0.858 108 R HN 0.126 nan 8.270 nan 0.000 0.435 109 V N 1.030 120.670 119.914 -0.456 0.000 2.427 109 V HA -0.202 3.919 4.120 0.001 0.000 0.248 109 V C 2.041 177.781 176.094 -0.589 0.000 1.051 109 V CA 1.431 63.228 62.300 -0.838 0.000 1.048 109 V CB -0.534 30.825 31.823 -0.774 0.000 0.666 109 V HN 0.162 nan 8.190 nan 0.000 0.456 110 F N 1.548 121.214 119.950 -0.473 0.000 2.095 110 F HA -0.147 4.380 4.527 0.000 0.000 0.298 110 F C 2.247 177.832 175.800 -0.357 0.000 1.104 110 F CA 1.943 59.710 58.000 -0.389 0.000 1.232 110 F CB -0.752 38.009 39.000 -0.398 0.000 0.987 110 F HN 0.191 nan 8.300 nan 0.000 0.475 111 A N -0.314 122.281 122.820 -0.374 0.000 1.940 111 A HA -0.245 4.076 4.320 0.001 0.000 0.219 111 A C 2.065 179.370 177.584 -0.465 0.000 1.176 111 A CA 1.914 53.731 52.037 -0.366 0.000 0.631 111 A CB -0.916 17.969 19.000 -0.193 0.000 0.814 111 A HN 0.486 nan 8.150 nan 0.000 0.446 112 E N 0.203 120.031 120.200 -0.619 0.000 2.072 112 E HA -0.008 4.343 4.350 0.001 0.000 0.191 112 E C 1.989 178.315 176.600 -0.457 0.000 0.985 112 E CA 1.478 57.490 56.400 -0.645 0.000 0.801 112 E CB -0.467 28.501 29.700 -1.221 0.000 0.750 112 E HN 0.455 nan 8.360 nan 0.000 0.452 113 A N 0.905 123.432 122.820 -0.488 0.000 1.930 113 A HA -0.159 4.161 4.320 0.001 0.000 0.217 113 A C 2.063 179.384 177.584 -0.438 0.000 1.175 113 A CA 1.523 53.367 52.037 -0.321 0.000 0.627 113 A CB -0.513 18.319 19.000 -0.280 0.000 0.815 113 A HN 0.202 nan 8.150 nan 0.000 0.443 114 E N 0.067 119.876 120.200 -0.652 0.000 2.077 114 E HA -0.174 4.177 4.350 0.001 0.000 0.193 114 E C 2.232 178.655 176.600 -0.294 0.000 0.989 114 E CA 1.016 57.098 56.400 -0.531 0.000 0.800 114 E CB -0.335 29.014 29.700 -0.585 0.000 0.746 114 E HN 0.604 nan 8.360 nan 0.000 0.452 115 R N 0.557 120.903 120.500 -0.256 0.000 2.091 115 R HA -0.173 4.167 4.340 0.001 0.000 0.238 115 R C 2.338 178.578 176.300 -0.100 0.000 1.136 115 R CA 1.460 57.467 56.100 -0.155 0.000 0.959 115 R CB -0.203 30.009 30.300 -0.147 0.000 0.856 115 R HN 0.058 nan 8.270 nan 0.000 0.437 116 E N 0.862 121.012 120.200 -0.082 0.000 2.077 116 E HA -0.154 4.197 4.350 0.001 0.000 0.193 116 E C 1.891 178.523 176.600 0.052 0.000 0.989 116 E CA 1.392 57.800 56.400 0.013 0.000 0.800 116 E CB 0.025 29.784 29.700 0.098 0.000 0.746 116 E HN 0.126 nan 8.360 nan 0.000 0.452 117 R N 0.071 120.570 120.500 -0.001 0.000 2.083 117 R HA -0.164 4.177 4.340 0.001 0.000 0.237 117 R C 2.448 178.720 176.300 -0.046 0.000 1.137 117 R CA 1.728 57.800 56.100 -0.046 0.000 0.951 117 R CB -0.277 29.889 30.300 -0.223 0.000 0.851 117 R HN 0.338 nan 8.270 nan 0.000 0.434 118 E N 0.562 120.719 120.200 -0.072 0.000 2.051 118 E HA -0.222 4.128 4.350 0.001 0.000 0.192 118 E C 1.975 178.556 176.600 -0.032 0.000 0.991 118 E CA 1.213 57.578 56.400 -0.057 0.000 0.799 118 E CB 0.095 29.754 29.700 -0.068 0.000 0.748 118 E HN 0.249 nan 8.360 nan 0.000 0.449 119 R N -0.010 120.475 120.500 -0.025 0.000 2.103 119 R HA -0.123 4.218 4.340 0.001 0.000 0.242 119 R C 2.372 178.670 176.300 -0.003 0.000 1.142 119 R CA 1.658 57.750 56.100 -0.012 0.000 0.960 119 R CB -0.286 30.009 30.300 -0.009 0.000 0.858 119 R HN 0.152 nan 8.270 nan 0.000 0.439 120 R N -0.281 120.224 120.500 0.008 0.000 2.323 120 R HA 0.055 4.395 4.340 0.001 0.000 0.198 120 R C 0.965 177.269 176.300 0.006 0.000 0.988 120 R CA 0.530 56.640 56.100 0.017 0.000 1.041 120 R CB 0.297 30.625 30.300 0.047 0.000 0.926 120 R HN 0.418 nan 8.270 nan 0.000 0.476 121 G N 1.593 110.389 108.800 -0.007 0.000 2.160 121 G HA2 -0.308 3.652 3.960 0.001 0.000 0.251 121 G HA3 -0.308 3.652 3.960 0.001 0.000 0.251 121 G C -0.304 174.585 174.900 -0.019 0.000 1.008 121 G CA 0.075 45.166 45.100 -0.015 0.000 0.724 121 G HN 0.401 nan 8.290 nan 0.000 0.514 122 E N 0.355 120.541 120.200 -0.024 0.000 2.248 122 E HA 0.469 4.819 4.350 0.001 0.000 0.272 122 E C -2.206 174.351 176.600 -0.072 0.000 1.008 122 E CA -2.001 54.377 56.400 -0.038 0.000 0.856 122 E CB 1.044 30.730 29.700 -0.024 0.000 1.120 122 E HN 0.137 nan 8.360 nan 0.000 0.397 123 P HA -0.028 nan 4.420 nan 0.000 0.268 123 P C -0.783 176.440 177.300 -0.128 0.000 1.204 123 P CA -0.048 62.996 63.100 -0.092 0.000 0.768 123 P CB 0.765 32.416 31.700 -0.083 0.000 0.842 124 S N 2.518 118.150 115.700 -0.113 0.000 2.531 124 S HA 0.129 4.599 4.470 0.001 0.000 0.279 124 S C 1.333 175.873 174.600 -0.100 0.000 1.305 124 S CA -0.510 57.617 58.200 -0.122 0.000 1.058 124 S CB -0.236 62.914 63.200 -0.085 0.000 0.899 124 S HN 0.323 nan 8.310 nan 0.000 0.493 125 L N 5.047 126.217 121.223 -0.089 0.000 2.156 125 L HA -0.048 4.293 4.340 0.001 0.000 0.208 125 L C 2.076 178.988 176.870 0.071 0.000 1.095 125 L CA 0.956 55.798 54.840 0.004 0.000 0.770 125 L CB -0.443 41.651 42.059 0.059 0.000 0.914 125 L HN 0.715 nan 8.230 nan 0.000 0.439 126 I N 0.203 120.840 120.570 0.112 0.000 2.226 126 I HA -0.266 3.904 4.170 0.001 0.000 0.245 126 I C 2.824 178.875 176.117 -0.110 0.000 1.100 126 I CA 1.230 62.528 61.300 -0.002 0.000 1.374 126 I CB -0.400 37.694 38.000 0.158 0.000 1.057 126 I HN 0.174 nan 8.210 nan 0.000 0.413 127 A N 0.823 123.596 122.820 -0.079 0.000 1.902 127 A HA -0.163 4.158 4.320 0.001 0.000 0.217 127 A C 2.299 179.789 177.584 -0.156 0.000 1.181 127 A CA 1.434 53.399 52.037 -0.119 0.000 0.623 127 A CB -0.873 18.076 19.000 -0.084 0.000 0.818 127 A HN 0.381 nan 8.150 nan 0.000 0.443 128 L N -1.136 120.012 121.223 -0.124 0.000 2.046 128 L HA -0.187 4.153 4.340 0.001 0.000 0.208 128 L C 2.583 179.371 176.870 -0.138 0.000 1.077 128 L CA 1.314 56.087 54.840 -0.112 0.000 0.747 128 L CB -0.639 41.373 42.059 -0.079 0.000 0.896 128 L HN 0.487 nan 8.230 nan 0.000 0.432 129 L N -0.483 120.626 121.223 -0.190 0.000 1.989 129 L HA -0.249 4.091 4.340 0.001 0.000 0.211 129 L C 2.800 179.459 176.870 -0.352 0.000 1.071 129 L CA 2.219 56.925 54.840 -0.223 0.000 0.749 129 L CB -0.687 41.111 42.059 -0.435 0.000 0.890 129 L HN 0.225 nan 8.230 nan 0.000 0.431 130 S N -0.365 114.894 115.700 -0.734 0.000 2.353 130 S HA -0.224 4.246 4.470 0.001 0.000 0.222 130 S C 1.906 176.282 174.600 -0.373 0.000 1.035 130 S CA 1.697 59.207 58.200 -1.149 0.000 1.025 130 S CB -0.537 62.129 63.200 -0.890 0.000 0.902 130 S HN 0.671 nan 8.310 nan 0.000 0.440 131 N N 1.469 120.035 118.700 -0.223 0.000 2.149 131 N HA -0.093 4.647 4.740 0.001 0.000 0.188 131 N C 2.072 177.583 175.510 0.001 0.000 1.019 131 N CA 1.568 54.563 53.050 -0.092 0.000 0.857 131 N CB -0.876 37.541 38.487 -0.117 0.000 0.997 131 N HN 0.722 nan 8.380 nan 0.000 0.426 132 S N -0.158 115.523 115.700 -0.032 0.000 2.383 132 S HA -0.115 4.355 4.470 0.001 0.000 0.227 132 S C 2.020 176.608 174.600 -0.019 0.000 1.026 132 S CA 0.583 58.767 58.200 -0.026 0.000 0.981 132 S CB -0.685 62.482 63.200 -0.054 0.000 0.818 132 S HN 0.310 nan 8.310 nan 0.000 0.472 133 Y N 0.315 120.605 120.300 -0.016 0.000 2.200 133 Y HA -0.024 4.527 4.550 0.001 0.000 0.290 133 Y C 2.441 178.399 175.900 0.097 0.000 1.137 133 Y CA 1.456 59.597 58.100 0.069 0.000 1.163 133 Y CB -0.768 37.793 38.460 0.168 0.000 0.988 133 Y HN 0.357 nan 8.280 nan 0.000 0.518 134 Y N 1.243 121.613 120.300 0.117 0.000 2.114 134 Y HA -0.348 4.202 4.550 -0.000 0.000 0.282 134 Y C 2.035 177.968 175.900 0.055 0.000 1.165 134 Y CA 2.089 60.237 58.100 0.080 0.000 1.148 134 Y CB -0.375 38.097 38.460 0.020 0.000 0.972 134 Y HN 0.101 nan 8.280 nan 0.000 0.504 135 D N -0.849 119.682 120.400 0.217 0.000 2.144 135 D HA -0.167 4.473 4.640 0.001 0.000 0.199 135 D C 2.308 178.619 176.300 0.018 0.000 0.984 135 D CA 1.515 55.583 54.000 0.113 0.000 0.834 135 D CB -0.346 40.504 40.800 0.083 0.000 0.955 135 D HN 0.307 nan 8.370 nan 0.000 0.465 136 V N 0.583 120.497 119.914 -0.001 0.000 2.488 136 V HA -0.126 3.994 4.120 0.001 0.000 0.246 136 V C 2.507 178.592 176.094 -0.015 0.000 1.046 136 V CA 0.843 63.124 62.300 -0.032 0.000 1.053 136 V CB -0.285 31.481 31.823 -0.095 0.000 0.679 136 V HN 0.181 nan 8.190 nan 0.000 0.458 137 L N -0.040 121.187 121.223 0.006 0.000 2.093 137 L HA -0.078 4.262 4.340 0.001 0.000 0.208 137 L C 1.339 178.162 176.870 -0.078 0.000 1.085 137 L CA 1.050 55.886 54.840 -0.007 0.000 0.755 137 L CB -0.375 41.696 42.059 0.019 0.000 0.904 137 L HN 0.321 nan 8.230 nan 0.000 0.435 138 D N 0.267 120.581 120.400 -0.143 0.000 2.541 138 D HA -0.074 4.566 4.640 0.001 0.000 0.231 138 D C 0.666 176.929 176.300 -0.062 0.000 1.163 138 D CA 0.200 54.117 54.000 -0.138 0.000 1.077 138 D CB 0.220 40.914 40.800 -0.177 0.000 1.110 138 D HN 0.047 nan 8.370 nan 0.000 0.499 139 D N 0.908 121.281 120.400 -0.045 0.000 2.347 139 D HA -0.118 4.522 4.640 0.001 0.000 0.215 139 D C 0.852 177.139 176.300 -0.021 0.000 0.976 139 D CA 0.570 54.553 54.000 -0.028 0.000 0.884 139 D CB 0.298 41.084 40.800 -0.023 0.000 0.915 139 D HN 0.451 nan 8.370 nan 0.000 0.526 140 D N -1.555 118.832 120.400 -0.021 0.000 2.369 140 D HA 0.146 4.786 4.640 0.001 0.000 0.211 140 D C 1.564 177.860 176.300 -0.006 0.000 1.077 140 D CA 0.567 54.559 54.000 -0.012 0.000 0.842 140 D CB -0.367 40.426 40.800 -0.011 0.000 0.947 140 D HN 0.100 nan 8.370 nan 0.000 0.509 141 G N 2.012 110.808 108.800 -0.008 0.000 2.166 141 G HA2 -0.356 3.605 3.960 0.001 0.000 0.260 141 G HA3 -0.356 3.605 3.960 0.001 0.000 0.260 141 G C 0.645 175.554 174.900 0.015 0.000 0.986 141 G CA 0.690 45.793 45.100 0.005 0.000 0.683 141 G HN 0.564 nan 8.290 nan 0.000 0.527 142 D N -0.498 119.910 120.400 0.013 0.000 2.349 142 D HA 0.346 4.987 4.640 0.001 0.000 0.224 142 D C 1.823 178.151 176.300 0.046 0.000 1.029 142 D CA 0.933 54.948 54.000 0.025 0.000 0.879 142 D CB -0.502 40.311 40.800 0.021 0.000 0.906 142 D HN 1.558 nan 8.370 nan 0.000 0.528 143 G N -1.476 107.360 108.800 0.059 0.000 2.238 143 G HA2 -0.194 3.767 3.960 0.001 0.000 0.217 143 G HA3 -0.194 3.767 3.960 0.001 0.000 0.217 143 G C 0.323 175.338 174.900 0.192 0.000 0.996 143 G CA 0.232 45.403 45.100 0.118 0.000 0.632 143 G HN 0.718 nan 8.290 nan 0.000 0.503 144 T N -0.735 113.875 114.554 0.093 0.000 2.865 144 T HA 0.608 4.958 4.350 0.001 0.000 0.294 144 T C -1.057 173.588 174.700 -0.093 0.000 1.119 144 T CA 0.104 62.266 62.100 0.102 0.000 1.007 144 T CB 2.079 71.036 68.868 0.149 0.000 1.225 144 T HN 0.677 nan 8.240 nan 0.000 0.515 145 V N 4.284 124.138 119.914 -0.100 0.000 2.347 145 V HA 0.389 4.509 4.120 0.001 0.000 0.280 145 V C -0.121 176.079 176.094 0.176 0.000 1.021 145 V CA -0.726 61.529 62.300 -0.074 0.000 0.847 145 V CB 1.133 32.862 31.823 -0.156 0.000 0.990 145 V HN 0.990 nan 8.190 nan 0.000 0.444 146 D N 4.093 124.560 120.400 0.111 0.000 2.466 146 D HA 0.175 4.815 4.640 0.001 0.000 0.262 146 D C 1.070 177.347 176.300 -0.039 0.000 1.177 146 D CA -0.531 53.518 54.000 0.083 0.000 1.035 146 D CB 1.460 42.249 40.800 -0.017 0.000 1.105 146 D HN 0.113 nan 8.370 nan 0.000 0.551 147 V N 0.062 119.714 119.914 -0.437 0.000 2.515 147 V HA -0.170 3.950 4.120 0.001 0.000 0.250 147 V C 1.151 177.094 176.094 -0.251 0.000 1.058 147 V CA 1.958 63.933 62.300 -0.542 0.000 1.064 147 V CB -0.543 30.782 31.823 -0.830 0.000 0.675 147 V HN 0.455 nan 8.190 nan 0.000 0.461 148 D N -0.387 119.907 120.400 -0.176 0.000 2.183 148 D HA -0.125 4.515 4.640 0.001 0.000 0.203 148 D C 2.131 178.389 176.300 -0.069 0.000 0.969 148 D CA 1.175 55.103 54.000 -0.119 0.000 0.842 148 D CB -0.018 40.733 40.800 -0.081 0.000 0.957 148 D HN 0.602 nan 8.370 nan 0.000 0.484 149 E N 0.202 120.376 120.200 -0.043 0.000 2.110 149 E HA -0.143 4.207 4.350 0.001 0.000 0.193 149 E C 1.999 178.614 176.600 0.024 0.000 0.988 149 E CA 0.267 56.661 56.400 -0.010 0.000 0.804 149 E CB 0.014 29.705 29.700 -0.014 0.000 0.745 149 E HN 0.074 nan 8.360 nan 0.000 0.458 150 L N 1.544 122.795 121.223 0.046 0.000 2.131 150 L HA -0.170 4.171 4.340 0.001 0.000 0.210 150 L C 1.794 178.688 176.870 0.041 0.000 1.092 150 L CA 1.705 56.602 54.840 0.095 0.000 0.759 150 L CB -0.081 42.101 42.059 0.204 0.000 0.903 150 L HN -0.071 nan 8.230 nan 0.000 0.435 151 K N -1.074 119.304 120.400 -0.037 0.000 2.097 151 K HA -0.076 4.244 4.320 0.001 0.000 0.206 151 K C 1.025 177.623 176.600 -0.004 0.000 1.049 151 K CA 1.125 57.377 56.287 -0.058 0.000 0.933 151 K CB -0.551 31.879 32.500 -0.118 0.000 0.717 151 K HN 0.367 nan 8.250 nan 0.000 0.442 156 A N 0.660 123.494 122.820 0.022 0.000 1.978 156 A HA -0.058 4.262 4.320 0.001 0.000 0.220 156 A C 1.374 178.942 177.584 -0.027 0.000 1.170 156 A CA 1.456 53.456 52.037 -0.063 0.000 0.636 156 A CB -0.560 18.327 19.000 -0.189 0.000 0.810 156 A HN 0.314 nan 8.150 nan 0.000 0.448 157 F N -0.950 119.061 119.950 0.102 0.000 2.732 157 F HA 0.194 4.721 4.527 0.000 0.000 0.303 157 F C 0.729 176.496 175.800 -0.055 0.000 1.110 157 F CA 0.209 58.146 58.000 -0.105 0.000 1.355 157 F CB -0.138 38.669 39.000 -0.322 0.000 1.081 157 F HN 0.320 nan 8.300 nan 0.000 0.565 158 D N 0.144 120.714 120.400 0.284 0.000 2.981 158 D HA -0.168 4.472 4.640 0.001 0.000 0.223 158 D C -0.293 176.090 176.300 0.138 0.000 1.151 158 D CA 0.881 55.033 54.000 0.253 0.000 0.827 158 D CB -0.990 40.059 40.800 0.414 0.000 1.101 158 D HN 0.156 nan 8.370 nan 0.000 0.426 159 V N -2.406 117.574 119.914 0.109 0.000 2.667 159 V HA 0.876 4.997 4.120 0.001 0.000 0.308 159 V C -2.147 173.987 176.094 0.067 0.000 1.048 159 V CA -1.620 60.723 62.300 0.072 0.000 0.928 159 V CB 1.720 33.576 31.823 0.054 0.000 1.004 159 V HN -0.079 nan 8.190 nan 0.000 0.444 160 P HA 0.141 nan 4.420 nan 0.000 0.264 160 P C 0.425 177.735 177.300 0.018 0.000 1.183 160 P CA 0.328 63.448 63.100 0.033 0.000 0.763 160 P CB 0.391 32.105 31.700 0.023 0.000 0.807 161 Q N 1.313 121.116 119.800 0.005 0.000 2.224 161 Q HA -0.194 4.147 4.340 0.001 0.000 0.203 161 Q C 1.244 177.185 176.000 -0.097 0.000 0.970 161 Q CA 1.318 57.101 55.803 -0.034 0.000 0.865 161 Q CB -0.038 28.679 28.738 -0.036 0.000 0.922 161 Q HN 0.511 nan 8.270 nan 0.000 0.445 162 E N 0.576 120.753 120.200 -0.038 0.000 2.204 162 E HA -0.140 4.211 4.350 0.001 0.000 0.195 162 E C 1.673 178.255 176.600 -0.029 0.000 0.990 162 E CA 0.990 57.404 56.400 0.022 0.000 0.821 162 E CB -0.231 29.534 29.700 0.109 0.000 0.750 162 E HN 0.370 nan 8.360 nan 0.000 0.477 163 A N 0.967 123.734 122.820 -0.088 0.000 2.070 163 A HA -0.083 4.237 4.320 0.001 0.000 0.220 163 A C 2.322 179.731 177.584 -0.291 0.000 1.159 163 A CA 1.471 53.373 52.037 -0.226 0.000 0.656 163 A CB -0.664 18.248 19.000 -0.147 0.000 0.800 163 A HN 0.286 nan 8.150 nan 0.000 0.453 164 A N -0.972 121.756 122.820 -0.153 0.000 1.986 164 A HA -0.126 4.195 4.320 0.001 0.000 0.220 164 A C 1.986 179.518 177.584 -0.087 0.000 1.171 164 A CA 1.676 53.657 52.037 -0.094 0.000 0.640 164 A CB -0.764 18.122 19.000 -0.190 0.000 0.811 164 A HN 0.578 nan 8.150 nan 0.000 0.451 165 Y N 0.767 121.042 120.300 -0.042 0.000 2.097 165 Y HA -0.194 4.356 4.550 0.001 0.000 0.282 165 Y C 3.004 178.889 175.900 -0.024 0.000 1.152 165 Y CA 1.717 59.801 58.100 -0.026 0.000 1.136 165 Y CB -1.378 37.046 38.460 -0.061 0.000 0.975 165 Y HN 0.308 nan 8.280 nan 0.000 0.498 166 T N 0.456 114.995 114.554 -0.025 0.000 2.635 166 T HA -0.220 4.130 4.350 0.001 0.000 0.267 166 T C 1.636 176.279 174.700 -0.095 0.000 1.040 166 T CA 1.926 63.913 62.100 -0.189 0.000 1.156 166 T CB -0.715 67.832 68.868 -0.534 0.000 0.863 166 T HN 0.120 nan 8.240 nan 0.000 0.430 167 F N 0.196 120.208 119.950 0.104 0.000 2.259 167 F HA 0.224 4.751 4.527 0.000 0.000 0.298 167 F C 1.984 177.849 175.800 0.108 0.000 1.088 167 F CA -0.722 57.323 58.000 0.074 0.000 1.358 167 F CB -1.197 37.814 39.000 0.018 0.000 1.040 167 F HN 0.089 nan 8.300 nan 0.000 0.505 168 F N 1.261 121.313 119.950 0.169 0.000 2.134 168 F HA -0.186 4.341 4.527 -0.000 0.000 0.299 168 F C 2.516 178.386 175.800 0.118 0.000 1.097 168 F CA 1.865 59.942 58.000 0.128 0.000 1.264 168 F CB -0.360 38.692 39.000 0.087 0.000 1.001 168 F HN 0.079 nan 8.300 nan 0.000 0.479 169 E N 0.434 120.817 120.200 0.305 0.000 2.038 169 E HA -0.272 4.078 4.350 0.001 0.000 0.195 169 E C 2.139 178.796 176.600 0.095 0.000 1.000 169 E CA 1.874 58.388 56.400 0.190 0.000 0.803 169 E CB -0.168 29.626 29.700 0.157 0.000 0.750 169 E HN 0.397 nan 8.360 nan 0.000 0.448 170 K N -0.005 120.468 120.400 0.122 0.000 2.026 170 K HA -0.114 4.207 4.320 0.001 0.000 0.208 170 K C 2.198 178.835 176.600 0.062 0.000 1.048 170 K CA 1.255 57.609 56.287 0.112 0.000 0.929 170 K CB -0.175 32.435 32.500 0.183 0.000 0.713 170 K HN 0.211 nan 8.250 nan 0.000 0.439 171 A N 1.319 124.161 122.820 0.036 0.000 1.968 171 A HA -0.114 4.206 4.320 0.001 0.000 0.217 171 A C 0.944 178.431 177.584 -0.161 0.000 1.169 171 A CA 0.948 52.965 52.037 -0.032 0.000 0.638 171 A CB -0.149 18.832 19.000 -0.032 0.000 0.812 171 A HN 0.187 nan 8.150 nan 0.000 0.446 172 D N 0.572 120.822 120.400 -0.250 0.000 2.608 172 D HA 0.141 4.781 4.640 0.001 0.000 0.224 172 D C 1.452 177.684 176.300 -0.114 0.000 1.123 172 D CA 0.741 54.580 54.000 -0.268 0.000 1.030 172 D CB 0.114 40.695 40.800 -0.365 0.000 1.093 172 D HN 0.379 nan 8.370 nan 0.000 0.497 173 T N -1.196 113.288 114.554 -0.117 0.000 2.985 173 T HA -0.168 4.182 4.350 0.001 0.000 0.266 173 T C 1.170 175.835 174.700 -0.059 0.000 1.076 173 T CA 0.637 62.680 62.100 -0.095 0.000 1.135 173 T CB -0.041 68.732 68.868 -0.159 0.000 0.890 173 T HN 0.289 nan 8.240 nan 0.000 0.480 174 D N 0.485 120.855 120.400 -0.051 0.000 2.325 174 D HA 0.094 4.734 4.640 0.001 0.000 0.225 174 D C 0.420 176.720 176.300 0.001 0.000 1.096 174 D CA -0.285 53.701 54.000 -0.023 0.000 0.844 174 D CB -0.411 40.377 40.800 -0.020 0.000 0.925 174 D HN 0.140 nan 8.370 nan 0.000 0.513 175 K N -0.176 120.227 120.400 0.006 0.000 3.003 175 K HA -0.208 4.112 4.320 0.001 0.000 0.257 175 K C 1.069 177.707 176.600 0.064 0.000 0.958 175 K CA 0.861 57.173 56.287 0.042 0.000 0.707 175 K CB -2.135 30.387 32.500 0.037 0.000 1.279 175 K HN 0.388 nan 8.250 nan 0.000 0.479 176 S N -2.031 113.708 115.700 0.065 0.000 2.496 176 S HA 0.159 4.629 4.470 0.001 0.000 0.224 176 S C 1.665 176.346 174.600 0.135 0.000 0.996 176 S CA 0.462 58.711 58.200 0.082 0.000 0.927 176 S CB 0.376 63.615 63.200 0.065 0.000 0.774 176 S HN 1.025 nan 8.310 nan 0.000 0.524 177 G N 0.978 109.910 108.800 0.221 0.000 2.159 177 G HA2 -0.211 3.749 3.960 0.001 0.000 0.256 177 G HA3 -0.211 3.749 3.960 0.001 0.000 0.256 177 G C -0.172 175.014 174.900 0.477 0.000 0.977 177 G CA 0.288 45.586 45.100 0.330 0.000 0.652 177 G HN 0.615 nan 8.290 nan 0.000 0.531 178 K N -0.230 120.425 120.400 0.424 0.000 2.501 178 K HA 0.550 4.870 4.320 0.001 0.000 0.252 178 K C -0.374 176.324 176.600 0.164 0.000 0.934 178 K CA -0.964 55.555 56.287 0.386 0.000 0.797 178 K CB 2.214 34.840 32.500 0.210 0.000 1.270 178 K HN 0.104 nan 8.250 nan 0.000 0.431 179 L N 2.883 124.190 121.223 0.140 0.000 2.281 179 L HA 0.238 4.579 4.340 0.001 0.000 0.285 179 L C 0.200 177.215 176.870 0.242 0.000 1.074 179 L CA -0.494 54.374 54.840 0.047 0.000 0.817 179 L CB 0.366 42.431 42.059 0.009 0.000 1.168 179 L HN 0.469 nan 8.230 nan 0.000 0.434 180 E N 1.887 122.183 120.200 0.159 0.000 2.314 180 E HA 0.244 4.594 4.350 0.001 0.000 0.262 180 E C 0.859 177.481 176.600 0.037 0.000 1.093 180 E CA -0.441 56.044 56.400 0.142 0.000 0.908 180 E CB 0.759 30.479 29.700 0.034 0.000 1.091 180 E HN 0.298 nan 8.360 nan 0.000 0.425 181 R N 0.050 120.347 120.500 -0.338 0.000 2.096 181 R HA -0.179 4.162 4.340 0.001 0.000 0.240 181 R C 2.133 178.297 176.300 -0.227 0.000 1.139 181 R CA 2.096 57.824 56.100 -0.620 0.000 0.952 181 R CB -0.759 29.131 30.300 -0.682 0.000 0.854 181 R HN 0.763 nan 8.270 nan 0.000 0.436 182 T N -1.350 113.124 114.554 -0.134 0.000 2.833 182 T HA -0.130 4.221 4.350 0.001 0.000 0.269 182 T C 1.641 176.345 174.700 0.008 0.000 1.054 182 T CA 1.280 63.348 62.100 -0.055 0.000 1.135 182 T CB -0.108 68.732 68.868 -0.046 0.000 0.869 182 T HN 0.343 nan 8.240 nan 0.000 0.466 183 E N 0.565 120.766 120.200 0.002 0.000 2.072 183 E HA 0.017 4.367 4.350 0.001 0.000 0.191 183 E C 2.063 178.729 176.600 0.110 0.000 0.985 183 E CA 0.952 57.367 56.400 0.025 0.000 0.801 183 E CB -0.251 29.429 29.700 -0.034 0.000 0.750 183 E HN 0.343 nan 8.360 nan 0.000 0.452 184 L N 0.531 121.837 121.223 0.139 0.000 2.056 184 L HA -0.146 4.194 4.340 0.001 0.000 0.207 184 L C 2.186 179.199 176.870 0.238 0.000 1.078 184 L CA 1.107 56.086 54.840 0.231 0.000 0.749 184 L CB -0.150 42.108 42.059 0.332 0.000 0.901 184 L HN -0.044 nan 8.230 nan 0.000 0.433 185 V N -0.580 119.393 119.914 0.099 0.000 2.282 185 V HA -0.400 3.721 4.120 0.001 0.000 0.249 185 V C 2.480 178.678 176.094 0.172 0.000 1.057 185 V CA 2.258 64.603 62.300 0.074 0.000 1.032 185 V CB -0.925 30.900 31.823 0.002 0.000 0.645 185 V HN 0.651 nan 8.190 nan 0.000 0.447 186 H N -0.381 118.729 119.070 0.067 0.000 2.319 186 H HA -0.207 4.349 4.556 0.000 0.000 0.297 186 H C 1.978 177.352 175.328 0.077 0.000 1.097 186 H CA 2.355 58.438 56.048 0.059 0.000 1.285 186 H CB -0.181 29.596 29.762 0.025 0.000 1.368 186 H HN 0.301 nan 8.280 nan 0.000 0.495 187 L N -0.473 120.869 121.223 0.198 0.000 2.017 187 L HA -0.126 4.214 4.340 0.001 0.000 0.208 187 L C 1.818 178.685 176.870 -0.005 0.000 1.073 187 L CA 1.619 56.499 54.840 0.066 0.000 0.745 187 L CB -1.221 40.870 42.059 0.053 0.000 0.894 187 L HN 0.236 nan 8.230 nan 0.000 0.432 188 F N 0.417 120.339 119.950 -0.046 0.000 2.069 188 F HA -0.190 4.337 4.527 0.001 0.000 0.298 188 F C 2.721 178.608 175.800 0.145 0.000 1.113 188 F CA 1.944 59.953 58.000 0.014 0.000 1.214 188 F CB -0.549 38.472 39.000 0.035 0.000 0.978 188 F HN 0.062 nan 8.300 nan 0.000 0.474 189 R N 0.069 120.717 120.500 0.247 0.000 2.081 189 R HA -0.135 4.205 4.340 0.001 0.000 0.235 189 R C 2.197 178.529 176.300 0.054 0.000 1.131 189 R CA 1.139 57.336 56.100 0.161 0.000 0.960 189 R CB -0.348 29.971 30.300 0.032 0.000 0.856 189 R HN 0.182 nan 8.270 nan 0.000 0.436 190 K N 0.325 120.673 120.400 -0.086 0.000 2.057 190 K HA -0.147 4.174 4.320 0.001 0.000 0.207 190 K C 1.895 178.417 176.600 -0.131 0.000 1.049 190 K CA 1.110 57.316 56.287 -0.135 0.000 0.931 190 K CB -0.504 31.894 32.500 -0.171 0.000 0.714 190 K HN 0.149 nan 8.250 nan 0.000 0.440 191 F N 0.041 119.806 119.950 -0.309 0.000 2.126 191 F HA -0.169 4.358 4.527 0.001 0.000 0.299 191 F C 0.794 176.321 175.800 -0.455 0.000 1.096 191 F CA 1.088 58.782 58.000 -0.510 0.000 1.255 191 F CB 0.036 38.534 39.000 -0.836 0.000 0.997 191 F HN -0.017 nan 8.300 nan 0.000 0.479 192 W N 0.000 121.357 121.300 0.094 0.000 2.388 192 W HA 0.000 4.660 4.660 0.000 0.000 0.303 192 W CA 0.000 57.405 57.345 0.100 0.000 1.226 192 W CB 0.000 29.640 29.460 0.301 0.000 1.126 192 W HN 0.000 nan 8.180 nan 0.000 0.535