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 3hsd_1_A DATA FIRST_RESID 1 DATA SEQUENCE TVAYIAIGSN LASPLEQVNA ALKALGDIPE SHILTVSSFY RTPPLGPQDQ DATA SEQUENCE PDALNAAVAL ETSLAPEELL NHTQRIELQQ GRVRKAERWG PRTLDLDIML DATA SEQUENCE FGNEVINTER LTVPHYDMKN RGFMLWPLFE IAPELVFPDG EMLRQILHTR DATA SEQUENCE AFDKLNKW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.457 174.700 -0.405 0.000 1.109 1 T CA 0.000 61.929 62.100 -0.285 0.000 1.349 1 T CB 0.000 68.610 68.868 -0.431 0.000 0.612 2 V N 2.346 122.031 119.914 -0.382 0.000 2.408 2 V HA 0.670 4.727 4.120 -0.104 0.000 0.267 2 V C 0.610 176.331 176.094 -0.621 0.000 1.047 2 V CA -0.401 61.614 62.300 -0.475 0.000 0.937 2 V CB 0.768 32.324 31.823 -0.444 0.000 0.999 2 V HN 1.094 nan 8.190 nan 0.000 0.472 3 A N 5.361 127.819 122.820 -0.604 0.000 2.305 3 A HA 0.784 5.041 4.320 -0.104 0.000 0.322 3 A C -1.142 176.186 177.584 -0.427 0.000 1.187 3 A CA -0.407 51.382 52.037 -0.414 0.000 0.825 3 A CB 0.479 19.355 19.000 -0.207 0.000 1.164 3 A HN 0.719 nan 8.150 nan 0.000 0.498 4 Y N 1.564 121.835 120.300 -0.048 0.000 2.328 4 Y HA 0.563 5.047 4.550 -0.110 0.000 0.337 4 Y C -0.011 175.886 175.900 -0.004 0.000 0.966 4 Y CA -0.250 57.827 58.100 -0.038 0.000 1.136 4 Y CB 1.512 39.935 38.460 -0.060 0.000 1.170 4 Y HN 0.476 nan 8.280 nan 0.000 0.470 5 I N 3.143 123.781 120.570 0.113 0.000 2.465 5 I HA 0.644 4.751 4.170 -0.104 0.000 0.291 5 I C -0.321 175.830 176.117 0.057 0.000 1.014 5 I CA -1.002 60.340 61.300 0.070 0.000 1.093 5 I CB 1.765 39.788 38.000 0.039 0.000 1.267 5 I HN 0.659 nan 8.210 nan 0.000 0.431 6 A N 7.580 130.414 122.820 0.024 0.000 2.310 6 A HA 0.827 5.084 4.320 -0.104 0.000 0.299 6 A C -0.532 177.059 177.584 0.012 0.000 1.147 6 A CA -0.358 51.691 52.037 0.021 0.000 0.818 6 A CB 0.469 19.464 19.000 -0.009 0.000 1.096 6 A HN 0.670 nan 8.150 nan 0.000 0.495 7 I N 1.719 122.300 120.570 0.017 0.000 2.436 7 I HA 0.594 4.702 4.170 -0.104 0.000 0.289 7 I C 0.464 176.554 176.117 -0.046 0.000 1.010 7 I CA -0.402 60.881 61.300 -0.029 0.000 1.098 7 I CB 2.370 40.332 38.000 -0.065 0.000 1.266 7 I HN 0.729 nan 8.210 nan 0.000 0.434 8 G N 2.808 111.566 108.800 -0.069 0.000 2.638 8 G HA2 0.646 4.543 3.960 -0.104 0.000 0.302 8 G HA3 0.646 4.543 3.960 -0.104 0.000 0.302 8 G C -1.541 173.277 174.900 -0.137 0.000 1.365 8 G CA -0.522 44.519 45.100 -0.100 0.000 0.987 8 G HN 0.512 nan 8.290 nan 0.000 0.495 9 S N -0.010 115.583 115.700 -0.179 0.000 2.548 9 S HA 0.477 4.884 4.470 -0.104 0.000 0.278 9 S C -0.451 174.054 174.600 -0.158 0.000 1.150 9 S CA -0.561 57.538 58.200 -0.169 0.000 0.907 9 S CB 1.222 64.301 63.200 -0.201 0.000 1.108 9 S HN 0.918 nan 8.310 nan 0.000 0.459 10 N N 3.681 122.328 118.700 -0.088 0.000 2.118 10 N HA 0.291 4.969 4.740 -0.104 0.000 0.226 10 N C -0.621 174.888 175.510 -0.002 0.000 1.305 10 N CA -0.203 52.835 53.050 -0.020 0.000 0.890 10 N CB 0.096 38.596 38.487 0.021 0.000 1.118 10 N HN 0.462 nan 8.380 nan 0.000 0.511 11 L N 0.560 121.762 121.223 -0.035 0.000 2.334 11 L HA 0.715 4.993 4.340 -0.104 0.000 0.273 11 L C 0.128 176.981 176.870 -0.028 0.000 1.013 11 L CA -1.046 53.778 54.840 -0.026 0.000 0.816 11 L CB 1.711 43.744 42.059 -0.043 0.000 1.278 11 L HN 0.174 nan 8.230 nan 0.000 0.431 12 A N 2.340 125.152 122.820 -0.012 0.000 2.800 12 A HA -0.164 4.094 4.320 -0.104 0.000 0.292 12 A C 0.492 178.070 177.584 -0.011 0.000 1.474 12 A CA 0.649 52.678 52.037 -0.013 0.000 0.744 12 A CB -1.902 17.083 19.000 -0.025 0.000 1.044 12 A HN 0.920 nan 8.150 nan 0.000 0.489 13 S N -2.801 112.907 115.700 0.013 0.000 3.688 13 S HA -0.099 4.308 4.470 -0.104 0.000 0.561 13 S C -0.975 173.608 174.600 -0.029 0.000 0.708 13 S CA 0.354 58.572 58.200 0.029 0.000 1.405 13 S CB -0.870 62.346 63.200 0.026 0.000 0.887 13 S HN 0.635 nan 8.310 nan 0.000 0.801 14 P HA -0.134 nan 4.420 nan 0.000 0.216 14 P C 1.692 178.768 177.300 -0.374 0.000 1.150 14 P CA 0.590 63.535 63.100 -0.258 0.000 0.843 14 P CB 0.145 31.598 31.700 -0.411 0.000 0.787 15 L N -0.171 120.884 121.223 -0.280 0.000 2.083 15 L HA -0.149 4.128 4.340 -0.104 0.000 0.209 15 L C 2.127 178.897 176.870 -0.166 0.000 1.083 15 L CA 1.989 56.672 54.840 -0.262 0.000 0.752 15 L CB -1.100 40.964 42.059 0.008 0.000 0.899 15 L HN -0.110 nan 8.230 nan 0.000 0.433 16 E N -0.613 119.533 120.200 -0.091 0.000 2.072 16 E HA -0.194 4.094 4.350 -0.104 0.000 0.191 16 E C 2.129 178.668 176.600 -0.101 0.000 0.985 16 E CA 1.017 57.377 56.400 -0.066 0.000 0.801 16 E CB -0.100 29.581 29.700 -0.032 0.000 0.750 16 E HN 0.600 nan 8.360 nan 0.000 0.452 17 Q N 0.239 119.959 119.800 -0.133 0.000 2.084 17 Q HA -0.083 4.194 4.340 -0.104 0.000 0.202 17 Q C 2.441 178.335 176.000 -0.176 0.000 0.978 17 Q CA 0.816 56.537 55.803 -0.137 0.000 0.844 17 Q CB -0.490 28.164 28.738 -0.139 0.000 0.898 17 Q HN 0.173 nan 8.270 nan 0.000 0.426 18 V N 2.175 121.921 119.914 -0.281 0.000 2.427 18 V HA -0.205 3.852 4.120 -0.104 0.000 0.248 18 V C 2.035 177.990 176.094 -0.232 0.000 1.051 18 V CA 1.476 63.569 62.300 -0.345 0.000 1.048 18 V CB -0.530 30.884 31.823 -0.682 0.000 0.666 18 V HN 0.356 nan 8.190 nan 0.000 0.456 19 N N 0.454 119.048 118.700 -0.177 0.000 2.188 19 N HA -0.109 4.568 4.740 -0.104 0.000 0.184 19 N C 1.938 177.423 175.510 -0.042 0.000 1.018 19 N CA 1.573 54.590 53.050 -0.055 0.000 0.858 19 N CB -0.235 38.250 38.487 -0.003 0.000 0.989 19 N HN 0.487 nan 8.380 nan 0.000 0.426 20 A N 1.116 123.902 122.820 -0.057 0.000 1.933 20 A HA -0.007 4.251 4.320 -0.104 0.000 0.218 20 A C 2.372 179.931 177.584 -0.041 0.000 1.175 20 A CA 1.856 53.868 52.037 -0.041 0.000 0.628 20 A CB -0.652 18.322 19.000 -0.044 0.000 0.814 20 A HN 0.326 nan 8.150 nan 0.000 0.444 21 A N -0.350 122.434 122.820 -0.060 0.000 1.930 21 A HA 0.019 4.276 4.320 -0.104 0.000 0.217 21 A C 2.152 179.715 177.584 -0.036 0.000 1.175 21 A CA 1.356 53.363 52.037 -0.050 0.000 0.627 21 A CB -0.554 18.403 19.000 -0.071 0.000 0.815 21 A HN 0.464 nan 8.150 nan 0.000 0.443 22 L N -0.506 120.696 121.223 -0.035 0.000 2.046 22 L HA -0.216 4.062 4.340 -0.104 0.000 0.208 22 L C 2.655 179.515 176.870 -0.018 0.000 1.077 22 L CA 1.973 56.804 54.840 -0.015 0.000 0.747 22 L CB -0.410 41.659 42.059 0.017 0.000 0.896 22 L HN 0.480 nan 8.230 nan 0.000 0.432 23 K N 0.400 120.791 120.400 -0.015 0.000 2.026 23 K HA -0.205 4.053 4.320 -0.104 0.000 0.208 23 K C 2.140 178.731 176.600 -0.015 0.000 1.048 23 K CA 1.444 57.723 56.287 -0.013 0.000 0.929 23 K CB -0.101 32.394 32.500 -0.009 0.000 0.713 23 K HN 0.261 nan 8.250 nan 0.000 0.439 24 A N 1.392 124.203 122.820 -0.014 0.000 1.902 24 A HA -0.125 4.132 4.320 -0.104 0.000 0.217 24 A C 2.151 179.728 177.584 -0.013 0.000 1.181 24 A CA 1.335 53.367 52.037 -0.007 0.000 0.623 24 A CB -0.601 18.399 19.000 -0.000 0.000 0.818 24 A HN 0.333 nan 8.150 nan 0.000 0.443 25 L N -0.741 120.471 121.223 -0.020 0.000 2.046 25 L HA -0.108 4.169 4.340 -0.104 0.000 0.208 25 L C 2.767 179.607 176.870 -0.051 0.000 1.077 25 L CA 1.047 55.869 54.840 -0.030 0.000 0.747 25 L CB -0.701 41.342 42.059 -0.027 0.000 0.896 25 L HN 0.485 nan 8.230 nan 0.000 0.432 26 G N -0.190 108.580 108.800 -0.050 0.000 2.470 26 G HA2 -0.256 3.642 3.960 -0.104 0.000 0.220 26 G HA3 -0.256 3.642 3.960 -0.104 0.000 0.220 26 G C 1.135 176.008 174.900 -0.046 0.000 1.121 26 G CA 0.945 46.008 45.100 -0.061 0.000 0.766 26 G HN 0.558 nan 8.290 nan 0.000 0.553 27 D N -0.070 120.305 120.400 -0.041 0.000 2.369 27 D HA 0.051 4.628 4.640 -0.104 0.000 0.211 27 D C 0.876 177.133 176.300 -0.071 0.000 1.077 27 D CA -0.625 53.353 54.000 -0.036 0.000 0.842 27 D CB -0.302 40.488 40.800 -0.017 0.000 0.947 27 D HN 0.244 nan 8.370 nan 0.000 0.509 28 I N 2.641 123.138 120.570 -0.122 0.000 2.775 28 I HA 0.009 4.116 4.170 -0.104 0.000 0.290 28 I C -1.707 174.273 176.117 -0.228 0.000 1.203 28 I CA -1.203 59.927 61.300 -0.283 0.000 1.433 28 I CB 0.442 38.251 38.000 -0.319 0.000 1.354 28 I HN -0.101 nan 8.210 nan 0.000 0.579 29 P HA -0.021 nan 4.420 nan 0.000 0.269 29 P C -0.331 176.919 177.300 -0.083 0.000 1.215 29 P CA -0.120 62.912 63.100 -0.113 0.000 0.780 29 P CB 0.329 31.995 31.700 -0.056 0.000 0.898 30 E N -0.916 119.263 120.200 -0.035 0.000 2.294 30 E HA -0.184 4.103 4.350 -0.104 0.000 0.228 30 E C -0.889 175.702 176.600 -0.015 0.000 1.253 30 E CA 0.422 56.813 56.400 -0.016 0.000 0.716 30 E CB -2.533 27.167 29.700 -0.001 0.000 1.184 30 E HN 0.326 nan 8.360 nan 0.000 0.374 31 S N -0.374 115.315 115.700 -0.018 0.000 2.595 31 S HA 0.652 5.059 4.470 -0.104 0.000 0.281 31 S C -1.127 173.504 174.600 0.051 0.000 1.117 31 S CA -0.758 57.436 58.200 -0.010 0.000 0.873 31 S CB 1.840 65.007 63.200 -0.055 0.000 1.108 31 S HN 0.466 nan 8.310 nan 0.000 0.477 32 H N 0.362 119.387 119.070 -0.074 0.000 3.026 32 H HA 0.484 4.979 4.556 -0.102 0.000 0.352 32 H C -1.344 173.941 175.328 -0.071 0.000 1.090 32 H CA -0.520 55.489 56.048 -0.065 0.000 1.268 32 H CB 0.502 30.229 29.762 -0.059 0.000 1.816 32 H HN 0.568 nan 8.280 nan 0.000 0.518 33 I N 7.123 127.317 120.570 -0.627 0.000 2.494 33 I HA -0.059 4.048 4.170 -0.104 0.000 0.289 33 I C 0.996 176.793 176.117 -0.533 0.000 1.106 33 I CA 0.253 61.279 61.300 -0.457 0.000 1.369 33 I CB 0.560 38.382 38.000 -0.298 0.000 1.410 33 I HN 0.665 nan 8.210 nan 0.000 0.523 34 L N 5.269 126.340 121.223 -0.253 0.000 2.084 34 L HA 0.051 4.329 4.340 -0.104 0.000 0.202 34 L C 0.431 177.251 176.870 -0.083 0.000 1.074 34 L CA 1.255 56.029 54.840 -0.111 0.000 0.757 34 L CB 0.130 42.143 42.059 -0.077 0.000 0.918 34 L HN 0.613 nan 8.230 nan 0.000 0.444 35 T N -1.059 113.449 114.554 -0.078 0.000 2.956 35 T HA 0.492 4.779 4.350 -0.104 0.000 0.312 35 T C -0.914 173.778 174.700 -0.014 0.000 1.151 35 T CA -0.419 61.661 62.100 -0.033 0.000 1.024 35 T CB 2.789 71.657 68.868 0.001 0.000 1.140 35 T HN -0.309 nan 8.240 nan 0.000 0.473 36 V N 2.515 122.430 119.914 0.001 0.000 2.604 36 V HA 0.670 4.728 4.120 -0.104 0.000 0.305 36 V C 0.599 176.723 176.094 0.051 0.000 1.043 36 V CA -0.897 61.428 62.300 0.042 0.000 0.888 36 V CB 2.084 33.934 31.823 0.045 0.000 0.995 36 V HN 1.131 nan 8.190 nan 0.000 0.429 37 S N 3.297 119.069 115.700 0.120 0.000 2.641 37 S HA 0.437 4.845 4.470 -0.104 0.000 0.261 37 S C 0.407 175.048 174.600 0.068 0.000 1.257 37 S CA -0.486 57.805 58.200 0.151 0.000 0.983 37 S CB 0.886 64.255 63.200 0.281 0.000 0.990 37 S HN 0.651 nan 8.310 nan 0.000 0.572 38 S N 0.153 115.889 115.700 0.059 0.000 2.617 38 S HA 0.467 4.875 4.470 -0.104 0.000 0.259 38 S C -0.654 173.971 174.600 0.042 0.000 1.301 38 S CA -0.288 57.797 58.200 -0.191 0.000 0.984 38 S CB -0.275 62.746 63.200 -0.299 0.000 0.954 38 S HN 0.503 nan 8.310 nan 0.000 0.572 39 F N 1.086 120.969 119.950 -0.111 0.000 2.415 39 F HA 0.480 4.985 4.527 -0.038 0.000 0.348 39 F C -0.231 175.529 175.800 -0.066 0.000 1.119 39 F CA -1.420 56.568 58.000 -0.021 0.000 1.069 39 F CB 0.021 38.983 39.000 -0.063 0.000 1.124 39 F HN 0.374 nan 8.300 nan 0.000 0.472 40 Y N 1.331 121.825 120.300 0.324 0.000 2.487 40 Y HA 0.552 5.071 4.550 -0.051 0.000 0.337 40 Y C 0.332 176.445 175.900 0.355 0.000 1.076 40 Y CA -1.086 57.185 58.100 0.286 0.000 1.115 40 Y CB 1.569 40.166 38.460 0.229 0.000 1.235 40 Y HN 0.441 nan 8.280 nan 0.000 0.468 41 R N 0.935 121.726 120.500 0.485 0.000 2.295 41 R HA 0.510 4.788 4.340 -0.104 0.000 0.324 41 R C -1.391 175.096 176.300 0.311 0.000 0.968 41 R CA -0.301 56.081 56.100 0.469 0.000 0.837 41 R CB 0.635 31.095 30.300 0.265 0.000 1.133 41 R HN 0.748 nan 8.270 nan 0.000 0.450 42 T N 7.482 122.198 114.554 0.270 0.000 2.842 42 T HA 0.321 4.608 4.350 -0.104 0.000 0.308 42 T C -2.528 172.243 174.700 0.118 0.000 1.041 42 T CA -1.511 60.693 62.100 0.173 0.000 0.964 42 T CB 1.554 70.475 68.868 0.089 0.000 0.972 42 T HN 0.476 nan 8.240 nan 0.000 0.460 43 P HA 0.300 nan 4.420 nan 0.000 0.272 43 P C -2.461 174.875 177.300 0.060 0.000 1.230 43 P CA -1.349 61.796 63.100 0.074 0.000 0.788 43 P CB -0.371 31.370 31.700 0.068 0.000 0.949 44 P HA 0.198 nan 4.420 nan 0.000 0.274 44 P C -0.629 176.702 177.300 0.052 0.000 1.237 44 P CA -0.077 63.047 63.100 0.041 0.000 0.793 44 P CB 0.419 32.142 31.700 0.037 0.000 0.977 45 L N 1.173 122.430 121.223 0.056 0.000 2.350 45 L HA 0.657 4.935 4.340 -0.104 0.000 0.275 45 L C 1.014 177.916 176.870 0.053 0.000 1.099 45 L CA 0.022 54.900 54.840 0.063 0.000 0.808 45 L CB 0.185 42.288 42.059 0.074 0.000 1.149 45 L HN 0.740 nan 8.230 nan 0.000 0.442 46 G N 2.592 111.421 108.800 0.048 0.000 2.663 46 G HA2 -0.115 3.783 3.960 -0.104 0.000 0.686 46 G HA3 -0.115 3.783 3.960 -0.104 0.000 0.686 46 G C -1.920 173.001 174.900 0.036 0.000 1.246 46 G CA -0.464 44.660 45.100 0.041 0.000 0.795 46 G HN 0.539 nan 8.290 nan 0.000 0.627 47 P HA -0.075 nan 4.420 nan 0.000 0.221 47 P C 0.919 178.234 177.300 0.026 0.000 1.150 47 P CA 0.837 63.953 63.100 0.026 0.000 0.800 47 P CB 0.169 31.882 31.700 0.022 0.000 0.787 48 Q N 1.311 121.128 119.800 0.029 0.000 2.304 48 Q HA -0.062 4.216 4.340 -0.104 0.000 0.301 48 Q C -0.175 175.843 176.000 0.028 0.000 1.063 48 Q CA 0.152 55.972 55.803 0.029 0.000 0.947 48 Q CB 0.021 28.781 28.738 0.036 0.000 1.201 48 Q HN -0.105 nan 8.270 nan 0.000 0.389 49 D N 3.907 124.321 120.400 0.024 0.000 2.558 49 D HA 0.064 4.642 4.640 -0.104 0.000 0.221 49 D C -0.750 175.564 176.300 0.023 0.000 1.143 49 D CA 0.133 54.146 54.000 0.021 0.000 1.010 49 D CB 0.165 40.974 40.800 0.015 0.000 1.068 49 D HN 0.411 nan 8.370 nan 0.000 0.511 50 Q N 1.763 121.580 119.800 0.028 0.000 2.212 50 Q HA 0.458 4.736 4.340 -0.104 0.000 0.238 50 Q C -2.081 173.938 176.000 0.031 0.000 0.955 50 Q CA -1.967 53.854 55.803 0.029 0.000 0.906 50 Q CB 0.775 29.532 28.738 0.033 0.000 1.215 50 Q HN 0.290 nan 8.270 nan 0.000 0.478 51 P HA 0.022 nan 4.420 nan 0.000 0.271 51 P C -1.079 176.266 177.300 0.074 0.000 1.216 51 P CA -0.147 62.985 63.100 0.053 0.000 0.776 51 P CB 0.445 32.180 31.700 0.058 0.000 0.881 52 D N 0.675 121.136 120.400 0.102 0.000 2.400 52 D HA 0.252 4.829 4.640 -0.104 0.000 0.238 52 D C 0.326 176.773 176.300 0.244 0.000 1.157 52 D CA 0.439 54.532 54.000 0.155 0.000 0.889 52 D CB 0.400 41.286 40.800 0.144 0.000 1.199 52 D HN 0.313 nan 8.370 nan 0.000 0.436 53 A N 1.833 124.766 122.820 0.188 0.000 2.312 53 A HA 0.488 4.745 4.320 -0.104 0.000 0.326 53 A C -0.375 177.290 177.584 0.136 0.000 1.172 53 A CA -0.688 51.403 52.037 0.089 0.000 0.821 53 A CB 0.635 19.601 19.000 -0.057 0.000 1.166 53 A HN 0.590 nan 8.150 nan 0.000 0.493 54 L N 3.017 124.099 121.223 -0.234 0.000 2.276 54 L HA 0.379 4.657 4.340 -0.104 0.000 0.286 54 L C -0.721 176.023 176.870 -0.210 0.000 1.061 54 L CA -0.453 54.109 54.840 -0.464 0.000 0.807 54 L CB 0.563 41.854 42.059 -1.279 0.000 1.177 54 L HN 0.718 nan 8.230 nan 0.000 0.429 55 N N 3.944 122.655 118.700 0.018 0.000 2.269 55 N HA 0.779 5.456 4.740 -0.104 0.000 0.304 55 N C -1.198 174.439 175.510 0.212 0.000 1.072 55 N CA -0.352 52.760 53.050 0.103 0.000 0.802 55 N CB 2.261 40.881 38.487 0.221 0.000 1.348 55 N HN 0.711 nan 8.380 nan 0.000 0.484 56 A N 0.556 123.468 122.820 0.154 0.000 2.593 56 A HA 0.907 5.165 4.320 -0.104 0.000 0.290 56 A C -1.591 176.093 177.584 0.167 0.000 1.126 56 A CA -0.605 51.583 52.037 0.251 0.000 0.695 56 A CB 1.553 20.706 19.000 0.256 0.000 1.290 56 A HN 0.628 nan 8.150 nan 0.000 0.414 57 A N -0.301 122.630 122.820 0.185 0.000 2.435 57 A HA 0.757 5.014 4.320 -0.104 0.000 0.304 57 A C -1.293 176.372 177.584 0.134 0.000 1.064 57 A CA -0.495 51.622 52.037 0.133 0.000 0.727 57 A CB 1.544 20.611 19.000 0.113 0.000 1.284 57 A HN 1.506 nan 8.150 nan 0.000 0.415 58 V N 0.825 120.802 119.914 0.105 0.000 2.656 58 V HA 0.721 4.779 4.120 -0.104 0.000 0.307 58 V C 0.329 176.435 176.094 0.020 0.000 1.051 58 V CA -0.400 61.935 62.300 0.058 0.000 0.893 58 V CB 1.808 33.640 31.823 0.016 0.000 0.999 58 V HN 1.356 nan 8.190 nan 0.000 0.426 59 A N 4.567 127.359 122.820 -0.047 0.000 2.252 59 A HA 0.789 5.047 4.320 -0.104 0.000 0.309 59 A C -0.927 176.506 177.584 -0.252 0.000 1.285 59 A CA -0.255 51.619 52.037 -0.271 0.000 0.900 59 A CB 0.444 19.312 19.000 -0.221 0.000 1.157 59 A HN 0.804 nan 8.150 nan 0.000 0.536 60 L N 2.355 123.398 121.223 -0.300 0.000 2.316 60 L HA 0.517 4.794 4.340 -0.104 0.000 0.280 60 L C -0.082 176.651 176.870 -0.228 0.000 1.006 60 L CA -0.388 54.326 54.840 -0.210 0.000 0.836 60 L CB 1.523 43.494 42.059 -0.146 0.000 1.221 60 L HN 0.750 nan 8.230 nan 0.000 0.418 61 E N 2.957 123.064 120.200 -0.155 0.000 2.344 61 E HA 0.431 4.719 4.350 -0.104 0.000 0.270 61 E C -0.839 175.705 176.600 -0.093 0.000 1.021 61 E CA 0.343 56.666 56.400 -0.128 0.000 0.887 61 E CB 0.802 30.479 29.700 -0.037 0.000 0.997 61 E HN 0.591 nan 8.360 nan 0.000 0.429 62 T N 2.214 116.695 114.554 -0.122 0.000 2.923 62 T HA 0.350 4.637 4.350 -0.104 0.000 0.311 62 T C -0.026 174.662 174.700 -0.019 0.000 1.183 62 T CA -0.080 61.987 62.100 -0.054 0.000 1.020 62 T CB 0.767 69.622 68.868 -0.021 0.000 1.165 62 T HN 0.397 nan 8.240 nan 0.000 0.482 63 S N 3.408 119.121 115.700 0.021 0.000 2.557 63 S HA 0.381 4.788 4.470 -0.104 0.000 0.223 63 S C 0.647 175.303 174.600 0.094 0.000 0.969 63 S CA -0.509 57.720 58.200 0.048 0.000 0.927 63 S CB -0.454 62.760 63.200 0.025 0.000 0.806 63 S HN 0.609 nan 8.310 nan 0.000 0.489 64 L N 2.084 123.381 121.223 0.124 0.000 2.452 64 L HA 0.501 4.779 4.340 -0.104 0.000 0.267 64 L C 0.956 177.953 176.870 0.212 0.000 1.188 64 L CA -0.552 54.377 54.840 0.148 0.000 0.821 64 L CB 0.310 42.460 42.059 0.151 0.000 1.102 64 L HN 0.302 nan 8.230 nan 0.000 0.470 65 A N 3.395 126.275 122.820 0.101 0.000 2.366 65 A HA 0.309 4.566 4.320 -0.104 0.000 0.249 65 A C -1.666 175.813 177.584 -0.174 0.000 1.084 65 A CA -1.090 50.941 52.037 -0.010 0.000 0.794 65 A CB -0.033 18.948 19.000 -0.031 0.000 1.034 65 A HN 0.603 nan 8.150 nan 0.000 0.491 66 P HA -0.168 nan 4.420 nan 0.000 0.216 66 P C 0.968 178.102 177.300 -0.275 0.000 1.153 66 P CA 1.636 64.249 63.100 -0.811 0.000 0.858 66 P CB 0.133 31.279 31.700 -0.923 0.000 0.789 67 E N -0.461 119.633 120.200 -0.176 0.000 2.274 67 E HA -0.149 4.139 4.350 -0.104 0.000 0.194 67 E C 1.854 178.436 176.600 -0.029 0.000 0.996 67 E CA 0.715 57.067 56.400 -0.080 0.000 0.840 67 E CB -0.259 29.402 29.700 -0.065 0.000 0.772 67 E HN 0.475 nan 8.360 nan 0.000 0.491 68 E N 0.748 120.944 120.200 -0.008 0.000 2.072 68 E HA -0.169 4.118 4.350 -0.104 0.000 0.191 68 E C 2.098 178.788 176.600 0.149 0.000 0.985 68 E CA 0.506 56.941 56.400 0.059 0.000 0.801 68 E CB -0.029 29.722 29.700 0.084 0.000 0.750 68 E HN 0.080 nan 8.360 nan 0.000 0.452 69 L N 1.142 122.447 121.223 0.136 0.000 2.046 69 L HA -0.145 4.132 4.340 -0.104 0.000 0.208 69 L C 2.189 179.146 176.870 0.146 0.000 1.077 69 L CA 1.278 56.229 54.840 0.185 0.000 0.747 69 L CB -0.442 41.750 42.059 0.221 0.000 0.896 69 L HN 0.126 nan 8.230 nan 0.000 0.432 70 L N 0.095 121.364 121.223 0.076 0.000 2.042 70 L HA -0.230 4.048 4.340 -0.104 0.000 0.210 70 L C 2.213 179.105 176.870 0.035 0.000 1.076 70 L CA 1.730 56.602 54.840 0.054 0.000 0.749 70 L CB -1.026 41.046 42.059 0.022 0.000 0.893 70 L HN 0.379 nan 8.230 nan 0.000 0.432 71 N N -0.824 117.878 118.700 0.003 0.000 2.094 71 N HA -0.215 4.462 4.740 -0.104 0.000 0.191 71 N C 1.863 177.306 175.510 -0.112 0.000 1.023 71 N CA 1.727 54.730 53.050 -0.077 0.000 0.857 71 N CB -0.524 37.875 38.487 -0.146 0.000 1.013 71 N HN 0.564 nan 8.380 nan 0.000 0.426 72 H N 0.046 119.125 119.070 0.015 0.000 2.363 72 H HA -0.011 4.483 4.556 -0.104 0.000 0.301 72 H C 2.121 177.457 175.328 0.013 0.000 1.074 72 H CA 1.898 57.954 56.048 0.014 0.000 1.354 72 H CB -0.372 29.401 29.762 0.019 0.000 1.397 72 H HN 0.420 nan 8.280 nan 0.000 0.516 73 T N -0.538 114.099 114.554 0.139 0.000 2.746 73 T HA -0.164 4.124 4.350 -0.104 0.000 0.267 73 T C 1.955 176.684 174.700 0.048 0.000 1.039 73 T CA 1.221 63.370 62.100 0.082 0.000 1.142 73 T CB -0.233 68.680 68.868 0.074 0.000 0.866 73 T HN 0.316 nan 8.240 nan 0.000 0.444 74 Q N 0.447 120.268 119.800 0.034 0.000 2.079 74 Q HA -0.034 4.243 4.340 -0.104 0.000 0.200 74 Q C 2.625 178.627 176.000 0.003 0.000 0.974 74 Q CA 1.248 57.060 55.803 0.015 0.000 0.840 74 Q CB -0.212 28.529 28.738 0.005 0.000 0.898 74 Q HN 0.574 nan 8.270 nan 0.000 0.430 75 R N 0.874 121.372 120.500 -0.004 0.000 2.083 75 R HA -0.173 4.104 4.340 -0.104 0.000 0.237 75 R C 2.106 178.411 176.300 0.008 0.000 1.137 75 R CA 1.474 57.568 56.100 -0.009 0.000 0.951 75 R CB -0.286 29.996 30.300 -0.030 0.000 0.851 75 R HN 0.236 nan 8.270 nan 0.000 0.434 76 I N 0.835 121.421 120.570 0.027 0.000 2.179 76 I HA -0.265 3.843 4.170 -0.104 0.000 0.242 76 I C 2.258 178.376 176.117 0.002 0.000 1.088 76 I CA 1.602 62.914 61.300 0.020 0.000 1.357 76 I CB -0.358 37.660 38.000 0.029 0.000 1.051 76 I HN 0.330 nan 8.210 nan 0.000 0.409 77 E N 0.776 120.977 120.200 0.002 0.000 2.058 77 E HA -0.225 4.062 4.350 -0.104 0.000 0.194 77 E C 2.326 178.917 176.600 -0.015 0.000 0.997 77 E CA 1.273 57.667 56.400 -0.009 0.000 0.801 77 E CB -0.154 29.544 29.700 -0.004 0.000 0.746 77 E HN 0.468 nan 8.360 nan 0.000 0.450 78 L N 0.576 121.793 121.223 -0.011 0.000 2.141 78 L HA -0.206 4.071 4.340 -0.104 0.000 0.209 78 L C 2.464 179.325 176.870 -0.015 0.000 1.094 78 L CA 1.117 55.948 54.840 -0.015 0.000 0.763 78 L CB -0.209 41.842 42.059 -0.013 0.000 0.908 78 L HN 0.143 nan 8.230 nan 0.000 0.437 79 Q N -0.919 118.874 119.800 -0.011 0.000 2.163 79 Q HA -0.190 4.087 4.340 -0.104 0.000 0.198 79 Q C 2.115 178.106 176.000 -0.014 0.000 0.954 79 Q CA 1.019 56.816 55.803 -0.010 0.000 0.851 79 Q CB 0.088 28.823 28.738 -0.004 0.000 0.928 79 Q HN 0.479 nan 8.270 nan 0.000 0.459 80 Q N -0.566 119.223 119.800 -0.017 0.000 2.297 80 Q HA 0.052 4.330 4.340 -0.104 0.000 0.203 80 Q C 0.708 176.689 176.000 -0.032 0.000 0.931 80 Q CA 0.827 56.615 55.803 -0.024 0.000 0.885 80 Q CB 0.511 29.233 28.738 -0.027 0.000 0.991 80 Q HN 0.273 nan 8.270 nan 0.000 0.498 81 G N -0.787 107.993 108.800 -0.033 0.000 3.291 81 G HA2 0.278 4.175 3.960 -0.104 0.000 0.173 81 G HA3 0.278 4.175 3.960 -0.104 0.000 0.173 81 G C -0.981 173.893 174.900 -0.043 0.000 1.099 81 G CA -0.750 44.324 45.100 -0.042 0.000 0.794 81 G HN 0.241 nan 8.290 nan 0.000 0.651 82 R N -0.900 119.569 120.500 -0.052 0.000 3.225 82 R HA -0.164 4.114 4.340 -0.104 0.000 0.245 82 R C 1.204 177.470 176.300 -0.057 0.000 0.928 82 R CA 0.263 56.328 56.100 -0.057 0.000 0.632 82 R CB -1.894 28.381 30.300 -0.042 0.000 1.038 82 R HN 0.203 nan 8.270 nan 0.000 0.461 83 V N -0.451 119.426 119.914 -0.063 0.000 2.488 83 V HA -0.098 3.959 4.120 -0.104 0.000 0.246 83 V C 1.226 177.282 176.094 -0.064 0.000 1.046 83 V CA 1.499 63.766 62.300 -0.055 0.000 1.053 83 V CB -0.224 31.569 31.823 -0.051 0.000 0.679 83 V HN 0.351 nan 8.190 nan 0.000 0.458 84 R N -0.543 119.901 120.500 -0.094 0.000 2.686 84 R HA 0.330 4.607 4.340 -0.104 0.000 0.283 84 R C 0.869 177.065 176.300 -0.175 0.000 0.978 84 R CA -0.607 55.424 56.100 -0.114 0.000 0.897 84 R CB 1.909 32.135 30.300 -0.123 0.000 1.192 84 R HN -0.017 nan 8.270 nan 0.000 0.457 85 K N 1.869 122.176 120.400 -0.154 0.000 2.152 85 K HA -0.160 4.097 4.320 -0.104 0.000 0.206 85 K C 1.480 177.755 176.600 -0.541 0.000 1.048 85 K CA 1.932 58.105 56.287 -0.190 0.000 0.933 85 K CB -0.013 32.465 32.500 -0.037 0.000 0.721 85 K HN 0.688 nan 8.250 nan 0.000 0.447 86 A N 1.163 123.548 122.820 -0.724 0.000 2.125 86 A HA -0.150 4.107 4.320 -0.104 0.000 0.219 86 A C 1.560 178.421 177.584 -1.204 0.000 1.156 86 A CA 1.352 52.487 52.037 -1.503 0.000 0.671 86 A CB -0.351 18.233 19.000 -0.694 0.000 0.794 86 A HN 0.488 nan 8.150 nan 0.000 0.459 87 E N -0.606 119.228 120.200 -0.611 0.000 2.333 87 E HA -0.206 4.082 4.350 -0.104 0.000 0.198 87 E C 2.090 178.492 176.600 -0.330 0.000 1.007 87 E CA 0.910 57.080 56.400 -0.382 0.000 0.845 87 E CB -0.153 29.414 29.700 -0.222 0.000 0.766 87 E HN 0.725 nan 8.360 nan 0.000 0.507 88 R N 0.671 120.944 120.500 -0.378 0.000 2.115 88 R HA -0.163 4.115 4.340 -0.104 0.000 0.230 88 R C 1.501 177.813 176.300 0.021 0.000 1.111 88 R CA 1.769 57.796 56.100 -0.122 0.000 0.976 88 R CB -0.127 30.174 30.300 0.002 0.000 0.870 88 R HN 0.330 nan 8.270 nan 0.000 0.445 89 W N -1.326 119.980 121.300 0.010 0.000 3.008 89 W HA 0.568 5.166 4.660 -0.104 0.000 0.355 89 W C 0.093 176.619 176.519 0.011 0.000 1.095 89 W CA -0.218 57.134 57.345 0.013 0.000 1.738 89 W CB 0.038 29.505 29.460 0.011 0.000 1.091 89 W HN 0.064 nan 8.180 nan 0.000 0.574 90 G N 0.223 108.955 108.800 -0.113 0.000 3.058 90 G HA2 0.584 4.482 3.960 -0.104 0.000 0.282 90 G HA3 0.584 4.482 3.960 -0.104 0.000 0.282 90 G C -2.893 171.958 174.900 -0.081 0.000 1.248 90 G CA -1.658 43.411 45.100 -0.052 0.000 0.822 90 G HN -0.355 nan 8.290 nan 0.000 0.579 91 P HA 0.202 nan 4.420 nan 0.000 0.265 91 P C -0.556 176.686 177.300 -0.096 0.000 1.187 91 P CA 0.210 63.272 63.100 -0.063 0.000 0.766 91 P CB 0.463 32.140 31.700 -0.039 0.000 0.820 92 R N 0.826 121.275 120.500 -0.086 0.000 2.808 92 R HA 0.450 4.728 4.340 -0.104 0.000 0.272 92 R C 0.130 176.381 176.300 -0.082 0.000 0.995 92 R CA -0.568 55.475 56.100 -0.094 0.000 0.917 92 R CB -0.085 30.160 30.300 -0.091 0.000 1.217 92 R HN 0.213 nan 8.270 nan 0.000 0.471 93 T N 0.278 114.785 114.554 -0.079 0.000 2.812 93 T HA 0.009 4.297 4.350 -0.104 0.000 0.264 93 T C 0.387 175.038 174.700 -0.083 0.000 1.042 93 T CA 1.125 63.181 62.100 -0.074 0.000 1.140 93 T CB -0.164 68.665 68.868 -0.065 0.000 0.870 93 T HN 0.436 nan 8.240 nan 0.000 0.445 94 L N 0.871 122.049 121.223 -0.075 0.000 2.565 94 L HA 0.561 4.838 4.340 -0.104 0.000 0.261 94 L C -2.478 174.359 176.870 -0.055 0.000 0.932 94 L CA -0.725 54.071 54.840 -0.074 0.000 0.878 94 L CB 2.493 44.513 42.059 -0.065 0.000 1.333 94 L HN -0.193 nan 8.230 nan 0.000 0.409 95 D N 4.595 124.964 120.400 -0.052 0.000 2.549 95 D HA 0.501 5.079 4.640 -0.104 0.000 0.251 95 D C -1.551 174.737 176.300 -0.020 0.000 1.153 95 D CA 0.014 53.998 54.000 -0.026 0.000 0.861 95 D CB 1.371 42.158 40.800 -0.020 0.000 1.207 95 D HN 0.574 nan 8.370 nan 0.000 0.543 96 L N 3.467 124.687 121.223 -0.005 0.000 2.319 96 L HA 0.457 4.734 4.340 -0.104 0.000 0.281 96 L C -0.684 176.191 176.870 0.007 0.000 1.005 96 L CA -0.798 54.041 54.840 -0.001 0.000 0.828 96 L CB 1.671 43.735 42.059 0.008 0.000 1.227 96 L HN 0.224 nan 8.230 nan 0.000 0.415 97 D N 4.612 124.996 120.400 -0.027 0.000 2.502 97 D HA 0.406 4.983 4.640 -0.104 0.000 0.249 97 D C -0.052 176.234 176.300 -0.024 0.000 1.092 97 D CA -0.289 53.666 54.000 -0.076 0.000 0.839 97 D CB 2.839 43.411 40.800 -0.379 0.000 1.264 97 D HN 0.286 nan 8.370 nan 0.000 0.511 98 I N 3.045 123.661 120.570 0.077 0.000 2.421 98 I HA 0.039 4.147 4.170 -0.104 0.000 0.291 98 I C 1.801 178.016 176.117 0.162 0.000 1.089 98 I CA 0.043 61.422 61.300 0.132 0.000 1.354 98 I CB 0.577 38.681 38.000 0.173 0.000 1.413 98 I HN 0.277 nan 8.210 nan 0.000 0.513 99 M N 5.833 125.516 119.600 0.138 0.000 2.191 99 M HA 0.147 4.564 4.480 -0.104 0.000 0.262 99 M C 0.224 176.654 176.300 0.216 0.000 1.083 99 M CA 1.439 56.837 55.300 0.163 0.000 1.154 99 M CB 0.260 32.919 32.600 0.098 0.000 1.344 99 M HN 0.407 nan 8.290 nan 0.000 0.431 100 L N -1.587 119.773 121.223 0.230 0.000 2.424 100 L HA 0.442 4.719 4.340 -0.104 0.000 0.258 100 L C -1.572 175.475 176.870 0.294 0.000 0.995 100 L CA -0.673 54.312 54.840 0.242 0.000 0.821 100 L CB 2.816 44.971 42.059 0.159 0.000 1.383 100 L HN -0.061 nan 8.230 nan 0.000 0.410 101 F N 1.677 121.693 119.950 0.109 0.000 2.676 101 F HA 0.611 5.077 4.527 -0.103 0.000 0.371 101 F C 0.794 176.630 175.800 0.060 0.000 1.141 101 F CA 0.258 58.299 58.000 0.067 0.000 1.133 101 F CB 0.875 39.907 39.000 0.054 0.000 1.376 101 F HN 0.671 nan 8.300 nan 0.000 0.491 102 G N 4.700 113.452 108.800 -0.080 0.000 2.627 102 G HA2 -0.404 3.493 3.960 -0.104 0.000 0.312 102 G HA3 -0.404 3.493 3.960 -0.104 0.000 0.312 102 G C 0.674 175.626 174.900 0.087 0.000 1.299 102 G CA 0.582 45.678 45.100 -0.008 0.000 0.989 102 G HN 0.588 nan 8.290 nan 0.000 0.547 103 N N 2.196 120.950 118.700 0.089 0.000 2.276 103 N HA 0.130 4.808 4.740 -0.104 0.000 0.212 103 N C 0.353 175.933 175.510 0.117 0.000 1.127 103 N CA 0.299 53.403 53.050 0.090 0.000 0.834 103 N CB 0.260 38.785 38.487 0.064 0.000 1.014 103 N HN 0.549 nan 8.380 nan 0.000 0.491 104 E N 0.631 120.931 120.200 0.167 0.000 2.392 104 E HA 0.113 4.400 4.350 -0.104 0.000 0.264 104 E C -0.267 176.410 176.600 0.128 0.000 1.024 104 E CA 0.122 56.616 56.400 0.155 0.000 0.903 104 E CB 1.936 31.761 29.700 0.209 0.000 0.963 104 E HN -0.168 nan 8.360 nan 0.000 0.432 105 V N 5.336 125.304 119.914 0.090 0.000 2.378 105 V HA 0.405 4.462 4.120 -0.104 0.000 0.288 105 V C 0.029 176.154 176.094 0.051 0.000 1.016 105 V CA -0.491 61.855 62.300 0.076 0.000 0.840 105 V CB 0.955 32.816 31.823 0.064 0.000 0.994 105 V HN 0.458 nan 8.190 nan 0.000 0.431 106 I N 4.767 125.366 120.570 0.048 0.000 2.533 106 I HA 0.526 4.633 4.170 -0.104 0.000 0.290 106 I C -0.515 175.618 176.117 0.025 0.000 1.056 106 I CA -0.476 60.837 61.300 0.022 0.000 1.057 106 I CB 2.215 40.213 38.000 -0.004 0.000 1.240 106 I HN 0.482 nan 8.210 nan 0.000 0.423 107 N N 4.826 123.536 118.700 0.016 0.000 2.750 107 N HA 0.247 4.924 4.740 -0.104 0.000 0.253 107 N C -0.798 174.716 175.510 0.006 0.000 1.408 107 N CA -0.214 52.846 53.050 0.017 0.000 0.780 107 N CB 1.960 40.459 38.487 0.021 0.000 1.191 107 N HN 0.746 nan 8.380 nan 0.000 0.511 108 T N -3.108 111.447 114.554 0.001 0.000 2.926 108 T HA 0.396 4.683 4.350 -0.104 0.000 0.289 108 T C 1.039 175.735 174.700 -0.007 0.000 1.054 108 T CA -0.575 61.522 62.100 -0.005 0.000 1.015 108 T CB 2.308 71.169 68.868 -0.012 0.000 1.167 108 T HN 0.051 nan 8.240 nan 0.000 0.526 109 E N -0.213 119.981 120.200 -0.010 0.000 2.153 109 E HA -0.100 4.187 4.350 -0.104 0.000 0.194 109 E C 2.280 178.872 176.600 -0.012 0.000 0.988 109 E CA 0.808 57.200 56.400 -0.014 0.000 0.811 109 E CB 0.052 29.744 29.700 -0.013 0.000 0.746 109 E HN 0.490 nan 8.360 nan 0.000 0.466 110 R N -0.295 120.199 120.500 -0.009 0.000 2.062 110 R HA 0.026 4.303 4.340 -0.104 0.000 0.226 110 R C 0.398 176.700 176.300 0.004 0.000 1.125 110 R CA 0.542 56.639 56.100 -0.005 0.000 0.966 110 R CB 0.112 30.407 30.300 -0.009 0.000 0.861 110 R HN -0.008 nan 8.270 nan 0.000 0.433 111 L N 0.631 121.855 121.223 0.002 0.000 2.406 111 L HA 0.334 4.611 4.340 -0.104 0.000 0.272 111 L C -1.404 175.478 176.870 0.020 0.000 0.980 111 L CA -0.038 54.810 54.840 0.014 0.000 0.831 111 L CB 2.436 44.492 42.059 -0.005 0.000 1.253 111 L HN -0.148 nan 8.230 nan 0.000 0.406 112 T N 4.310 118.888 114.554 0.040 0.000 2.812 112 T HA 0.768 5.055 4.350 -0.104 0.000 0.282 112 T C -1.094 173.660 174.700 0.088 0.000 0.990 112 T CA -0.423 61.706 62.100 0.049 0.000 0.960 112 T CB 1.503 70.395 68.868 0.040 0.000 0.948 112 T HN 0.328 nan 8.240 nan 0.000 0.438 113 V N 5.641 125.612 119.914 0.094 0.000 2.686 113 V HA 0.420 4.477 4.120 -0.104 0.000 0.306 113 V C -2.476 173.695 176.094 0.128 0.000 1.065 113 V CA -2.300 60.082 62.300 0.138 0.000 0.894 113 V CB 2.200 34.110 31.823 0.144 0.000 1.004 113 V HN 0.628 nan 8.190 nan 0.000 0.424 114 P HA 0.078 nan 4.420 nan 0.000 0.267 114 P C -0.335 177.076 177.300 0.185 0.000 1.200 114 P CA 0.029 63.249 63.100 0.200 0.000 0.772 114 P CB 0.200 32.041 31.700 0.235 0.000 0.855 115 H N 1.773 120.920 119.070 0.129 0.000 3.038 115 H HA -0.086 4.409 4.556 -0.102 0.000 0.338 115 H C -0.322 175.079 175.328 0.122 0.000 1.041 115 H CA 0.313 56.440 56.048 0.130 0.000 1.394 115 H CB -0.169 29.666 29.762 0.121 0.000 1.357 115 H HN 0.318 nan 8.280 nan 0.000 0.600 116 Y N 4.668 124.690 120.300 -0.463 0.000 2.865 116 Y HA -0.135 4.352 4.550 -0.105 0.000 0.338 116 Y C 1.081 176.920 175.900 -0.102 0.000 1.269 116 Y CA 1.474 59.411 58.100 -0.272 0.000 1.585 116 Y CB -0.269 37.999 38.460 -0.321 0.000 1.224 116 Y HN 1.099 nan 8.280 nan 0.000 0.554 117 D N 2.723 122.780 120.400 -0.571 0.000 3.079 117 D HA -0.347 4.230 4.640 -0.104 0.000 0.214 117 D C 1.134 177.348 176.300 -0.143 0.000 1.145 117 D CA 1.627 55.378 54.000 -0.415 0.000 0.958 117 D CB -1.216 39.348 40.800 -0.394 0.000 1.117 117 D HN 0.788 nan 8.370 nan 0.000 0.416 118 M N -1.087 118.482 119.600 -0.051 0.000 2.279 118 M HA -0.087 4.330 4.480 -0.104 0.000 0.264 118 M C 1.645 177.865 176.300 -0.134 0.000 1.062 118 M CA 1.362 56.646 55.300 -0.027 0.000 1.099 118 M CB -0.255 32.403 32.600 0.096 0.000 1.394 118 M HN -0.032 nan 8.290 nan 0.000 0.426 119 K N 0.727 121.017 120.400 -0.183 0.000 2.515 119 K HA 0.024 4.281 4.320 -0.104 0.000 0.196 119 K C 0.475 177.053 176.600 -0.036 0.000 1.038 119 K CA 0.548 56.701 56.287 -0.223 0.000 0.967 119 K CB -0.214 32.065 32.500 -0.369 0.000 0.780 119 K HN 0.512 nan 8.250 nan 0.000 0.483 120 N N 0.807 119.496 118.700 -0.017 0.000 2.204 120 N HA 0.056 4.733 4.740 -0.104 0.000 0.219 120 N C -0.658 174.964 175.510 0.187 0.000 1.151 120 N CA 0.124 53.255 53.050 0.134 0.000 0.867 120 N CB 0.805 39.292 38.487 -0.001 0.000 1.043 120 N HN 0.025 nan 8.380 nan 0.000 0.516 121 R N -0.130 120.297 120.500 -0.123 0.000 2.358 121 R HA 0.315 4.593 4.340 -0.104 0.000 0.309 121 R C 1.165 176.961 176.300 -0.841 0.000 1.026 121 R CA -0.356 55.451 56.100 -0.489 0.000 0.909 121 R CB 1.054 30.873 30.300 -0.803 0.000 1.153 121 R HN -0.018 nan 8.270 nan 0.000 0.515 122 G N 2.486 110.833 108.800 -0.755 0.000 2.450 122 G HA2 -0.285 3.613 3.960 -0.104 0.000 0.220 122 G HA3 -0.285 3.613 3.960 -0.104 0.000 0.220 122 G C 1.080 175.761 174.900 -0.366 0.000 1.130 122 G CA 0.579 45.130 45.100 -0.914 0.000 0.760 122 G HN 0.655 nan 8.290 nan 0.000 0.557 123 F N -0.841 119.066 119.950 -0.072 0.000 2.546 123 F HA 0.334 4.795 4.527 -0.110 0.000 0.298 123 F C 2.289 178.045 175.800 -0.072 0.000 1.120 123 F CA 0.430 58.425 58.000 -0.009 0.000 1.456 123 F CB -0.228 38.803 39.000 0.051 0.000 1.088 123 F HN 0.067 nan 8.300 nan 0.000 0.572 124 M N 0.025 119.331 119.600 -0.489 0.000 2.556 124 M HA 0.117 4.535 4.480 -0.104 0.000 0.264 124 M C 2.085 178.210 176.300 -0.291 0.000 1.163 124 M CA 0.838 55.955 55.300 -0.304 0.000 1.186 124 M CB -0.164 32.219 32.600 -0.361 0.000 1.321 124 M HN 0.205 nan 8.290 nan 0.000 0.485 125 L N -1.413 119.525 121.223 -0.476 0.000 2.109 125 L HA -0.136 4.141 4.340 -0.104 0.000 0.207 125 L C 2.095 178.717 176.870 -0.414 0.000 1.086 125 L CA 1.372 55.920 54.840 -0.488 0.000 0.760 125 L CB -0.570 41.033 42.059 -0.760 0.000 0.910 125 L HN 0.423 nan 8.230 nan 0.000 0.437 126 W N 1.066 122.150 121.300 -0.359 0.000 2.353 126 W HA -0.123 4.475 4.660 -0.103 0.000 0.319 126 W C -0.137 176.187 176.519 -0.325 0.000 1.207 126 W CA 0.510 57.655 57.345 -0.333 0.000 1.291 126 W CB -1.769 27.407 29.460 -0.474 0.000 1.159 126 W HN 0.099 nan 8.180 nan 0.000 0.478 127 P HA -0.172 nan 4.420 nan 0.000 0.218 127 P C 1.661 178.991 177.300 0.050 0.000 1.149 127 P CA 1.252 64.318 63.100 -0.056 0.000 0.817 127 P CB -0.263 31.452 31.700 0.024 0.000 0.785 128 L N -1.126 120.087 121.223 -0.017 0.000 2.046 128 L HA -0.079 4.199 4.340 -0.104 0.000 0.208 128 L C 2.306 179.162 176.870 -0.024 0.000 1.077 128 L CA 1.696 56.502 54.840 -0.056 0.000 0.747 128 L CB -1.566 40.404 42.059 -0.148 0.000 0.896 128 L HN -0.169 nan 8.230 nan 0.000 0.432 129 F N 0.501 120.381 119.950 -0.116 0.000 2.234 129 F HA -0.170 4.295 4.527 -0.103 0.000 0.299 129 F C 2.456 178.265 175.800 0.015 0.000 1.087 129 F CA 1.798 59.755 58.000 -0.071 0.000 1.340 129 F CB -0.283 38.677 39.000 -0.066 0.000 1.031 129 F HN 0.367 nan 8.300 nan 0.000 0.500 130 E N 0.742 120.958 120.200 0.027 0.000 2.077 130 E HA -0.233 4.054 4.350 -0.104 0.000 0.193 130 E C 2.161 178.709 176.600 -0.087 0.000 0.989 130 E CA 2.024 58.409 56.400 -0.025 0.000 0.800 130 E CB -0.387 29.419 29.700 0.177 0.000 0.746 130 E HN 0.670 nan 8.360 nan 0.000 0.452 131 I N -3.086 117.465 120.570 -0.032 0.000 3.427 131 I HA 0.290 4.398 4.170 -0.104 0.000 0.288 131 I C 0.836 176.933 176.117 -0.033 0.000 1.249 131 I CA 0.372 61.668 61.300 -0.007 0.000 1.421 131 I CB 0.647 38.691 38.000 0.073 0.000 1.086 131 I HN 0.022 nan 8.210 nan 0.000 0.448 132 A N 2.326 125.078 122.820 -0.113 0.000 3.370 132 A HA 0.490 4.748 4.320 -0.104 0.000 0.295 132 A C -1.904 175.567 177.584 -0.188 0.000 1.030 132 A CA -0.780 51.177 52.037 -0.134 0.000 0.883 132 A CB -0.178 18.703 19.000 -0.199 0.000 1.191 132 A HN 0.088 nan 8.150 nan 0.000 0.507 133 P HA -0.166 nan 4.420 nan 0.000 0.219 133 P C 0.584 177.863 177.300 -0.036 0.000 1.146 133 P CA 1.299 64.150 63.100 -0.414 0.000 0.808 133 P CB 0.328 31.698 31.700 -0.549 0.000 0.779 134 E N -0.660 119.511 120.200 -0.050 0.000 2.419 134 E HA 0.134 4.421 4.350 -0.104 0.000 0.190 134 E C 0.593 177.178 176.600 -0.026 0.000 1.040 134 E CA -0.575 55.824 56.400 -0.001 0.000 0.900 134 E CB -0.195 29.500 29.700 -0.008 0.000 1.054 134 E HN 0.215 nan 8.360 nan 0.000 0.462 135 L N 1.765 122.941 121.223 -0.078 0.000 2.525 135 L HA 0.016 4.294 4.340 -0.104 0.000 0.278 135 L C -0.559 176.227 176.870 -0.140 0.000 1.218 135 L CA 0.036 54.770 54.840 -0.177 0.000 0.878 135 L CB 0.595 42.432 42.059 -0.370 0.000 1.127 135 L HN -0.193 nan 8.230 nan 0.000 0.492 136 V N 5.557 125.386 119.914 -0.140 0.000 2.448 136 V HA 0.333 4.390 4.120 -0.104 0.000 0.295 136 V C -0.023 176.008 176.094 -0.104 0.000 1.025 136 V CA -0.594 61.676 62.300 -0.050 0.000 0.859 136 V CB 1.388 33.215 31.823 0.006 0.000 0.988 136 V HN 0.505 nan 8.190 nan 0.000 0.431 137 F N 5.067 125.000 119.950 -0.028 0.000 2.440 137 F HA 0.272 4.736 4.527 -0.105 0.000 0.323 137 F C -0.974 174.827 175.800 0.001 0.000 1.192 137 F CA -1.230 56.758 58.000 -0.020 0.000 1.252 137 F CB 0.341 39.323 39.000 -0.031 0.000 1.214 137 F HN 0.363 nan 8.300 nan 0.000 0.578 138 P HA -0.168 nan 4.420 nan 0.000 0.221 138 P C 0.571 177.937 177.300 0.109 0.000 1.145 138 P CA 1.433 64.611 63.100 0.130 0.000 0.795 138 P CB -0.052 31.727 31.700 0.130 0.000 0.775 139 D N -2.165 118.309 120.400 0.122 0.000 2.340 139 D HA 0.091 4.668 4.640 -0.104 0.000 0.220 139 D C 1.419 177.758 176.300 0.065 0.000 1.039 139 D CA 0.550 54.592 54.000 0.070 0.000 0.866 139 D CB -0.770 40.050 40.800 0.034 0.000 0.913 139 D HN 0.213 nan 8.370 nan 0.000 0.523 140 G N 0.246 109.101 108.800 0.092 0.000 2.194 140 G HA2 -0.300 3.597 3.960 -0.104 0.000 0.236 140 G HA3 -0.300 3.597 3.960 -0.104 0.000 0.236 140 G C 0.027 174.977 174.900 0.084 0.000 0.987 140 G CA 0.072 45.215 45.100 0.073 0.000 0.635 140 G HN 0.532 nan 8.290 nan 0.000 0.520 141 E N 0.693 120.957 120.200 0.107 0.000 2.344 141 E HA 0.509 4.796 4.350 -0.104 0.000 0.270 141 E C 0.903 177.617 176.600 0.190 0.000 1.021 141 E CA -0.381 56.077 56.400 0.097 0.000 0.887 141 E CB 0.194 29.901 29.700 0.011 0.000 0.997 141 E HN 0.383 nan 8.360 nan 0.000 0.429 142 M N 4.883 124.559 119.600 0.126 0.000 2.217 142 M HA 0.017 4.434 4.480 -0.104 0.000 0.354 142 M C 1.060 177.458 176.300 0.164 0.000 1.225 142 M CA -0.353 55.025 55.300 0.130 0.000 1.137 142 M CB 0.965 33.615 32.600 0.082 0.000 1.576 142 M HN 0.673 nan 8.290 nan 0.000 0.461 143 L N 3.770 125.108 121.223 0.190 0.000 2.042 143 L HA -0.197 4.081 4.340 -0.104 0.000 0.210 143 L C 2.410 179.266 176.870 -0.023 0.000 1.076 143 L CA 2.064 57.013 54.840 0.182 0.000 0.749 143 L CB -0.650 41.465 42.059 0.094 0.000 0.893 143 L HN 0.722 nan 8.230 nan 0.000 0.432 144 R N -0.377 120.118 120.500 -0.007 0.000 2.091 144 R HA -0.234 4.043 4.340 -0.104 0.000 0.238 144 R C 2.309 178.504 176.300 -0.175 0.000 1.136 144 R CA 2.028 58.020 56.100 -0.179 0.000 0.959 144 R CB -0.488 29.846 30.300 0.057 0.000 0.856 144 R HN 0.589 nan 8.270 nan 0.000 0.437 145 Q N 0.579 120.366 119.800 -0.021 0.000 2.084 145 Q HA -0.061 4.217 4.340 -0.104 0.000 0.202 145 Q C 2.135 178.122 176.000 -0.021 0.000 0.978 145 Q CA 1.721 57.538 55.803 0.025 0.000 0.844 145 Q CB -0.244 28.518 28.738 0.040 0.000 0.898 145 Q HN 0.465 nan 8.270 nan 0.000 0.426 146 I N -0.167 120.368 120.570 -0.059 0.000 2.208 146 I HA -0.283 3.824 4.170 -0.104 0.000 0.245 146 I C 1.848 177.908 176.117 -0.094 0.000 1.097 146 I CA 1.048 62.300 61.300 -0.080 0.000 1.363 146 I CB -0.259 37.684 38.000 -0.096 0.000 1.051 146 I HN 0.238 nan 8.210 nan 0.000 0.413 147 L N -0.620 120.461 121.223 -0.237 0.000 2.465 147 L HA -0.151 4.126 4.340 -0.104 0.000 0.224 147 L C 1.886 178.640 176.870 -0.193 0.000 1.145 147 L CA 0.948 55.585 54.840 -0.338 0.000 0.834 147 L CB -0.606 40.984 42.059 -0.781 0.000 0.944 147 L HN 0.328 nan 8.230 nan 0.000 0.451 148 H N -1.576 117.430 119.070 -0.108 0.000 2.539 148 H HA 0.017 4.512 4.556 -0.101 0.000 0.269 148 H C 1.545 176.842 175.328 -0.052 0.000 0.980 148 H CA 0.930 56.945 56.048 -0.055 0.000 1.152 148 H CB 0.568 30.304 29.762 -0.043 0.000 1.407 148 H HN 0.315 nan 8.280 nan 0.000 0.564 149 T N -2.693 111.883 114.554 0.036 0.000 3.016 149 T HA 0.287 4.575 4.350 -0.104 0.000 0.271 149 T C 0.583 175.225 174.700 -0.097 0.000 0.968 149 T CA -0.435 61.651 62.100 -0.023 0.000 0.891 149 T CB 0.674 69.524 68.868 -0.030 0.000 1.149 149 T HN 0.006 nan 8.240 nan 0.000 0.524 150 R N 0.837 121.245 120.500 -0.155 0.000 2.740 150 R HA 0.758 5.036 4.340 -0.104 0.000 0.282 150 R C -0.823 175.165 176.300 -0.520 0.000 0.969 150 R CA -0.843 55.036 56.100 -0.369 0.000 0.918 150 R CB 1.802 31.812 30.300 -0.484 0.000 1.175 150 R HN 0.198 nan 8.270 nan 0.000 0.464 151 A N 3.555 126.047 122.820 -0.547 0.000 2.797 151 A HA 0.318 4.575 4.320 -0.104 0.000 0.296 151 A C -0.893 176.439 177.584 -0.420 0.000 1.580 151 A CA 0.136 51.964 52.037 -0.348 0.000 1.277 151 A CB -0.703 18.174 19.000 -0.205 0.000 1.101 151 A HN 0.440 nan 8.150 nan 0.000 0.562 152 F N 1.020 121.019 119.950 0.082 0.000 2.467 152 F HA 0.341 4.809 4.527 -0.098 0.000 0.336 152 F C -0.006 175.970 175.800 0.292 0.000 1.123 152 F CA -1.271 56.840 58.000 0.184 0.000 0.964 152 F CB 1.555 40.655 39.000 0.166 0.000 1.136 152 F HN 0.371 nan 8.300 nan 0.000 0.447 153 D N 2.450 123.106 120.400 0.427 0.000 2.341 153 D HA 0.078 4.655 4.640 -0.104 0.000 0.245 153 D C 0.143 176.609 176.300 0.276 0.000 1.106 153 D CA -0.177 53.995 54.000 0.287 0.000 0.905 153 D CB 0.958 41.864 40.800 0.177 0.000 1.202 153 D HN 0.184 nan 8.370 nan 0.000 0.426 154 K N 1.832 122.214 120.400 -0.030 0.000 2.402 154 K HA 0.154 4.411 4.320 -0.104 0.000 0.285 154 K C -0.034 176.373 176.600 -0.321 0.000 1.054 154 K CA -0.219 55.726 56.287 -0.571 0.000 1.001 154 K CB 0.290 32.467 32.500 -0.539 0.000 0.946 154 K HN 0.356 nan 8.250 nan 0.000 0.473 155 L N 3.832 124.844 121.223 -0.351 0.000 2.416 155 L HA 0.044 4.321 4.340 -0.104 0.000 0.272 155 L C 0.748 177.665 176.870 0.078 0.000 1.161 155 L CA -0.099 54.752 54.840 0.019 0.000 0.845 155 L CB 0.158 42.339 42.059 0.203 0.000 1.119 155 L HN 0.555 nan 8.230 nan 0.000 0.464 156 N N 2.302 121.049 118.700 0.078 0.000 2.415 156 N HA 0.084 4.761 4.740 -0.104 0.000 0.248 156 N C -0.370 175.180 175.510 0.066 0.000 1.271 156 N CA -0.499 52.576 53.050 0.042 0.000 0.913 156 N CB 0.632 39.127 38.487 0.013 0.000 1.129 156 N HN 0.407 nan 8.380 nan 0.000 0.444 157 K N 0.657 121.028 120.400 -0.048 0.000 2.219 157 K HA 0.009 4.267 4.320 -0.104 0.000 0.258 157 K C 0.301 176.945 176.600 0.072 0.000 1.008 157 K CA -0.284 55.941 56.287 -0.103 0.000 0.928 157 K CB 0.548 32.946 32.500 -0.170 0.000 0.983 157 K HN 0.590 nan 8.250 nan 0.000 0.484 158 W N 0.000 121.279 121.300 -0.036 0.000 2.388 158 W HA 0.000 4.584 4.660 -0.127 0.000 0.303 158 W CA 0.000 57.365 57.345 0.033 0.000 1.226 158 W CB 0.000 29.526 29.460 0.111 0.000 1.126 158 W HN 0.000 nan 8.180 nan 0.000 0.535