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 2gey_1_C DATA FIRST_RESID 2 DATA SEQUENCE SMAERKALCL EMVAAWNRWD LSGIIKHWSP DIVHYSEDNE VSSADMVKLM DATA SEQUENCE EGGLKAFPDL QLEVKSIMAE EDRVALRITV TATHQGEFMG VQPTGQRVSW DATA SEQUENCE HLVEELRFVD GKVVEHWDVI NMRPLLVRLG KLPDVPKVVL EASAKLAAAL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.551 174.600 -0.082 0.000 1.055 2 S CA 0.000 58.167 58.200 -0.055 0.000 1.107 2 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 3 M N 1.181 120.746 119.600 -0.059 0.000 2.108 3 M HA -0.086 4.394 4.480 -0.000 0.000 0.261 3 M C 2.535 178.790 176.300 -0.074 0.000 1.066 3 M CA 2.441 57.704 55.300 -0.062 0.000 1.107 3 M CB -0.952 31.629 32.600 -0.032 0.000 1.356 3 M HN 0.906 nan 8.290 nan 0.000 0.406 4 A N 0.216 123.001 122.820 -0.058 0.000 1.902 4 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 4 A C 1.900 179.438 177.584 -0.075 0.000 1.181 4 A CA 1.951 53.956 52.037 -0.054 0.000 0.623 4 A CB -0.704 18.273 19.000 -0.038 0.000 0.818 4 A HN 0.546 nan 8.150 nan 0.000 0.443 5 E N -0.658 119.486 120.200 -0.093 0.000 2.072 5 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 5 E C 2.343 178.825 176.600 -0.195 0.000 0.985 5 E CA 1.025 57.356 56.400 -0.114 0.000 0.801 5 E CB -0.135 29.505 29.700 -0.100 0.000 0.750 5 E HN 0.527 nan 8.360 nan 0.000 0.452 6 R N 0.839 121.168 120.500 -0.285 0.000 2.092 6 R HA -0.069 4.271 4.340 -0.000 0.000 0.231 6 R C 2.222 178.348 176.300 -0.290 0.000 1.119 6 R CA 1.034 56.815 56.100 -0.532 0.000 0.970 6 R CB -0.074 29.823 30.300 -0.671 0.000 0.864 6 R HN 0.046 nan 8.270 nan 0.000 0.440 7 K N 0.440 120.755 120.400 -0.141 0.000 2.032 7 K HA -0.116 4.204 4.320 -0.000 0.000 0.209 7 K C 2.200 178.775 176.600 -0.041 0.000 1.048 7 K CA 1.453 57.710 56.287 -0.051 0.000 0.927 7 K CB -0.197 32.285 32.500 -0.031 0.000 0.712 7 K HN 0.136 nan 8.250 nan 0.000 0.441 8 A N 1.578 124.360 122.820 -0.062 0.000 1.908 8 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 8 A C 2.162 179.715 177.584 -0.052 0.000 1.181 8 A CA 1.368 53.378 52.037 -0.046 0.000 0.627 8 A CB -0.700 18.271 19.000 -0.048 0.000 0.818 8 A HN 0.172 nan 8.150 nan 0.000 0.445 9 L N -0.873 120.294 121.223 -0.094 0.000 2.046 9 L HA -0.255 4.085 4.340 -0.000 0.000 0.208 9 L C 2.739 179.576 176.870 -0.054 0.000 1.077 9 L CA 1.364 56.133 54.840 -0.119 0.000 0.747 9 L CB -0.685 41.285 42.059 -0.148 0.000 0.896 9 L HN 0.501 nan 8.230 nan 0.000 0.432 10 C N -0.217 119.118 119.300 0.058 0.000 2.425 10 C HA -0.143 4.317 4.460 -0.000 0.000 0.277 10 C C 2.709 177.758 174.990 0.099 0.000 1.280 10 C CA 0.458 59.564 59.018 0.146 0.000 1.744 10 C CB -0.822 27.034 27.740 0.193 0.000 1.989 10 C HN 0.440 nan 8.230 nan 0.000 0.491 11 L N 0.547 121.802 121.223 0.053 0.000 2.201 11 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 11 L C 2.662 179.556 176.870 0.039 0.000 1.105 11 L CA 1.106 55.974 54.840 0.045 0.000 0.775 11 L CB -0.652 41.420 42.059 0.022 0.000 0.913 11 L HN 0.336 nan 8.230 nan 0.000 0.440 12 E N -0.018 120.192 120.200 0.016 0.000 2.150 12 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 12 E C 2.224 178.857 176.600 0.055 0.000 0.985 12 E CA 1.193 57.606 56.400 0.022 0.000 0.814 12 E CB -0.144 29.560 29.700 0.006 0.000 0.752 12 E HN 0.542 nan 8.360 nan 0.000 0.466 13 M N 0.024 119.663 119.600 0.066 0.000 2.175 13 M HA -0.118 4.362 4.480 -0.000 0.000 0.264 13 M C 2.377 178.795 176.300 0.196 0.000 1.063 13 M CA 0.900 56.281 55.300 0.134 0.000 1.119 13 M CB -0.217 32.498 32.600 0.193 0.000 1.377 13 M HN -0.078 nan 8.290 nan 0.000 0.415 14 V N 0.616 120.651 119.914 0.203 0.000 2.295 14 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 14 V C 2.684 178.867 176.094 0.149 0.000 1.049 14 V CA 2.068 64.501 62.300 0.222 0.000 1.024 14 V CB -1.247 30.654 31.823 0.131 0.000 0.648 14 V HN 0.527 nan 8.190 nan 0.000 0.447 15 A N -0.009 122.853 122.820 0.071 0.000 1.940 15 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 15 A C 2.434 180.010 177.584 -0.013 0.000 1.176 15 A CA 2.243 54.286 52.037 0.011 0.000 0.631 15 A CB -0.799 18.200 19.000 -0.002 0.000 0.814 15 A HN 0.590 nan 8.150 nan 0.000 0.446 16 A N -1.478 121.345 122.820 0.005 0.000 1.877 16 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 16 A C 2.012 179.554 177.584 -0.071 0.000 1.186 16 A CA 1.377 53.378 52.037 -0.061 0.000 0.620 16 A CB -1.004 17.941 19.000 -0.092 0.000 0.822 16 A HN 0.754 nan 8.150 nan 0.000 0.443 17 W N 0.429 121.708 121.300 -0.035 0.000 2.318 17 W HA -0.199 4.462 4.660 0.001 0.000 0.313 17 W C 2.029 178.437 176.519 -0.185 0.000 1.221 17 W CA 1.265 58.594 57.345 -0.028 0.000 1.266 17 W CB -0.155 29.318 29.460 0.021 0.000 1.150 17 W HN 0.337 nan 8.180 nan 0.000 0.496 18 N N -0.231 118.467 118.700 -0.003 0.000 2.459 18 N HA -0.062 4.678 4.740 -0.000 0.000 0.181 18 N C 1.263 176.302 175.510 -0.786 0.000 1.046 18 N CA 0.959 53.814 53.050 -0.324 0.000 0.904 18 N CB -0.320 38.056 38.487 -0.184 0.000 0.964 18 N HN 0.289 nan 8.380 nan 0.000 0.444 19 R N -0.528 119.644 120.500 -0.548 0.000 2.317 19 R HA 0.044 4.384 4.340 -0.000 0.000 0.208 19 R C -0.221 175.897 176.300 -0.303 0.000 0.914 19 R CA -0.184 55.600 56.100 -0.526 0.000 1.060 19 R CB 0.180 30.357 30.300 -0.205 0.000 1.015 19 R HN 0.212 nan 8.270 nan 0.000 0.498 20 W N 0.958 122.314 121.300 0.093 0.000 5.121 20 W HA -0.209 4.450 4.660 -0.001 0.000 0.372 20 W C -0.514 175.993 176.519 -0.021 0.000 1.394 20 W CA 0.319 57.716 57.345 0.086 0.000 0.885 20 W CB -2.389 27.129 29.460 0.097 0.000 2.520 20 W HN 0.167 nan 8.180 nan 0.000 1.455 21 D N 0.926 121.331 120.400 0.007 0.000 2.477 21 D HA 0.398 5.038 4.640 -0.000 0.000 0.239 21 D C 1.099 177.259 176.300 -0.234 0.000 1.102 21 D CA -0.294 53.658 54.000 -0.080 0.000 0.901 21 D CB 0.162 40.915 40.800 -0.078 0.000 1.026 21 D HN 0.042 nan 8.370 nan 0.000 0.515 22 L N 1.510 122.573 121.223 -0.266 0.000 2.141 22 L HA -0.103 4.237 4.340 -0.000 0.000 0.209 22 L C 2.052 178.689 176.870 -0.389 0.000 1.094 22 L CA 0.600 55.187 54.840 -0.422 0.000 0.763 22 L CB -0.271 41.589 42.059 -0.332 0.000 0.908 22 L HN 0.284 nan 8.230 nan 0.000 0.437 23 S N 0.313 115.848 115.700 -0.275 0.000 2.399 23 S HA -0.118 4.352 4.470 -0.000 0.000 0.231 23 S C 1.969 176.402 174.600 -0.279 0.000 1.022 23 S CA 1.195 59.236 58.200 -0.265 0.000 0.983 23 S CB -0.404 62.688 63.200 -0.180 0.000 0.803 23 S HN 0.620 nan 8.310 nan 0.000 0.480 24 G N 0.585 109.243 108.800 -0.236 0.000 2.598 24 G HA2 0.005 3.965 3.960 -0.000 0.000 0.215 24 G HA3 0.005 3.965 3.960 -0.000 0.000 0.215 24 G C 1.188 176.006 174.900 -0.137 0.000 1.131 24 G CA 0.282 45.278 45.100 -0.173 0.000 0.785 24 G HN 0.477 nan 8.290 nan 0.000 0.539 25 I N 0.020 120.424 120.570 -0.277 0.000 2.512 25 I HA 0.139 4.309 4.170 -0.000 0.000 0.247 25 I C 2.369 178.209 176.117 -0.460 0.000 1.094 25 I CA 0.340 61.495 61.300 -0.242 0.000 1.427 25 I CB -0.023 37.730 38.000 -0.412 0.000 1.149 25 I HN 0.025 nan 8.210 nan 0.000 0.438 26 I N 1.570 121.654 120.570 -0.810 0.000 2.493 26 I HA -0.261 3.909 4.170 -0.000 0.000 0.254 26 I C 2.419 178.148 176.117 -0.647 0.000 1.160 26 I CA 1.124 61.657 61.300 -1.278 0.000 1.445 26 I CB -0.428 36.923 38.000 -1.080 0.000 1.086 26 I HN 0.289 nan 8.210 nan 0.000 0.433 27 K N 0.353 120.483 120.400 -0.450 0.000 2.281 27 K HA -0.200 4.120 4.320 -0.000 0.000 0.203 27 K C 1.434 177.842 176.600 -0.320 0.000 1.046 27 K CA 1.470 57.537 56.287 -0.367 0.000 0.938 27 K CB -0.392 31.854 32.500 -0.423 0.000 0.737 27 K HN 0.443 nan 8.250 nan 0.000 0.458 28 H N -0.884 118.166 119.070 -0.032 0.000 2.539 28 H HA 0.072 4.628 4.556 -0.000 0.000 0.269 28 H C -0.219 175.254 175.328 0.242 0.000 0.980 28 H CA -0.077 56.043 56.048 0.121 0.000 1.152 28 H CB -0.001 29.863 29.762 0.170 0.000 1.407 28 H HN 0.180 nan 8.280 nan 0.000 0.564 29 W N 1.941 123.266 121.300 0.041 0.000 2.272 29 W HA 0.228 4.887 4.660 -0.001 0.000 0.318 29 W C 1.052 177.551 176.519 -0.032 0.000 1.255 29 W CA -1.026 56.308 57.345 -0.019 0.000 1.200 29 W CB 0.484 29.933 29.460 -0.018 0.000 1.170 29 W HN -0.120 nan 8.180 nan 0.000 0.549 30 S N 3.734 119.514 115.700 0.132 0.000 2.572 30 S HA 0.115 4.585 4.470 -0.000 0.000 0.279 30 S C -1.140 173.498 174.600 0.063 0.000 1.341 30 S CA -0.861 57.376 58.200 0.061 0.000 1.043 30 S CB 0.807 64.001 63.200 -0.011 0.000 0.887 30 S HN 0.207 nan 8.310 nan 0.000 0.516 31 P HA -0.024 nan 4.420 nan 0.000 0.221 31 P C -0.005 177.294 177.300 -0.002 0.000 1.145 31 P CA 1.032 64.155 63.100 0.038 0.000 0.795 31 P CB 0.052 31.768 31.700 0.026 0.000 0.775 32 D N -1.108 119.272 120.400 -0.033 0.000 2.427 32 D HA 0.110 4.749 4.640 -0.000 0.000 0.224 32 D C 0.739 176.950 176.300 -0.149 0.000 1.157 32 D CA -0.333 53.625 54.000 -0.070 0.000 0.828 32 D CB -0.196 40.575 40.800 -0.049 0.000 0.974 32 D HN 0.236 nan 8.370 nan 0.000 0.498 33 I N 1.278 121.724 120.570 -0.206 0.000 2.710 33 I HA -0.077 4.093 4.170 -0.000 0.000 0.286 33 I C -0.535 175.259 176.117 -0.539 0.000 1.181 33 I CA 0.208 61.255 61.300 -0.421 0.000 1.430 33 I CB 0.604 38.242 38.000 -0.603 0.000 1.367 33 I HN -0.329 nan 8.210 nan 0.000 0.577 34 V N 7.560 127.085 119.914 -0.648 0.000 2.495 34 V HA 0.406 4.525 4.120 -0.000 0.000 0.298 34 V C -0.312 175.147 176.094 -1.058 0.000 1.031 34 V CA -0.696 61.156 62.300 -0.747 0.000 0.871 34 V CB 1.468 32.921 31.823 -0.617 0.000 0.988 34 V HN 0.610 nan 8.190 nan 0.000 0.432 35 H N 4.110 122.725 119.070 -0.758 0.000 2.457 35 H HA 0.552 5.108 4.556 -0.000 0.000 0.335 35 H C -1.471 173.445 175.328 -0.687 0.000 1.115 35 H CA -0.235 55.443 56.048 -0.616 0.000 1.219 35 H CB 1.692 31.202 29.762 -0.419 0.000 1.471 35 H HN 0.578 nan 8.280 nan 0.000 0.491 36 Y N 0.246 120.493 120.300 -0.088 0.000 2.462 36 Y HA 0.351 4.901 4.550 -0.000 0.000 0.346 36 Y C 0.277 176.246 175.900 0.115 0.000 0.976 36 Y CA -0.701 57.395 58.100 -0.006 0.000 1.044 36 Y CB 2.309 40.756 38.460 -0.021 0.000 1.230 36 Y HN 0.456 nan 8.280 nan 0.000 0.455 37 S N 1.664 117.522 115.700 0.264 0.000 2.614 37 S HA 0.361 4.831 4.470 -0.000 0.000 0.275 37 S C -0.823 173.878 174.600 0.168 0.000 1.161 37 S CA -0.661 57.665 58.200 0.209 0.000 0.969 37 S CB 0.547 63.838 63.200 0.151 0.000 1.059 37 S HN 0.837 nan 8.310 nan 0.000 0.482 38 E N 2.527 122.817 120.200 0.151 0.000 2.586 38 E HA -0.201 4.149 4.350 -0.000 0.000 0.259 38 E C -0.723 175.945 176.600 0.113 0.000 1.107 38 E CA 0.712 57.178 56.400 0.109 0.000 0.754 38 E CB -1.311 28.437 29.700 0.080 0.000 1.335 38 E HN 0.811 nan 8.360 nan 0.000 0.411 39 D N -1.257 119.236 120.400 0.154 0.000 3.076 39 D HA -0.158 4.482 4.640 -0.000 0.000 0.218 39 D C -0.376 176.026 176.300 0.170 0.000 1.156 39 D CA 1.194 55.283 54.000 0.149 0.000 0.921 39 D CB -1.078 39.772 40.800 0.082 0.000 1.113 39 D HN 0.407 nan 8.370 nan 0.000 0.418 40 N N 0.709 119.520 118.700 0.186 0.000 2.272 40 N HA 0.249 4.989 4.740 -0.000 0.000 0.305 40 N C -0.201 175.411 175.510 0.170 0.000 1.103 40 N CA -0.514 52.630 53.050 0.157 0.000 0.791 40 N CB 1.881 40.423 38.487 0.092 0.000 1.356 40 N HN 0.148 nan 8.380 nan 0.000 0.486 41 E N 0.974 121.239 120.200 0.110 0.000 2.373 41 E HA 0.220 4.570 4.350 -0.000 0.000 0.267 41 E C -1.015 175.557 176.600 -0.046 0.000 1.032 41 E CA -0.299 56.071 56.400 -0.049 0.000 0.889 41 E CB 0.743 30.378 29.700 -0.107 0.000 0.984 41 E HN 0.170 nan 8.360 nan 0.000 0.425 42 V N 4.300 124.163 119.914 -0.085 0.000 2.487 42 V HA 0.159 4.279 4.120 -0.000 0.000 0.298 42 V C 0.022 176.074 176.094 -0.070 0.000 1.028 42 V CA -0.772 61.495 62.300 -0.056 0.000 0.860 42 V CB 1.474 33.269 31.823 -0.046 0.000 0.991 42 V HN 0.845 nan 8.190 nan 0.000 0.427 43 S N 3.369 119.038 115.700 -0.052 0.000 2.573 43 S HA 0.102 4.572 4.470 -0.000 0.000 0.277 43 S C 1.293 175.871 174.600 -0.037 0.000 1.346 43 S CA 0.166 58.346 58.200 -0.033 0.000 1.034 43 S CB 1.125 64.312 63.200 -0.021 0.000 0.879 43 S HN 0.655 nan 8.310 nan 0.000 0.528 44 S N 2.064 117.781 115.700 0.028 0.000 2.382 44 S HA -0.087 4.383 4.470 -0.000 0.000 0.228 44 S C 2.268 176.904 174.600 0.058 0.000 1.027 44 S CA 1.144 59.375 58.200 0.053 0.000 0.991 44 S CB -1.007 62.309 63.200 0.194 0.000 0.823 44 S HN 0.920 nan 8.310 nan 0.000 0.469 45 A N 1.914 124.759 122.820 0.042 0.000 1.877 45 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 45 A C 1.839 179.433 177.584 0.016 0.000 1.186 45 A CA 1.835 53.893 52.037 0.034 0.000 0.620 45 A CB -0.700 18.313 19.000 0.021 0.000 0.822 45 A HN 0.354 nan 8.150 nan 0.000 0.443 46 D N -1.205 119.190 120.400 -0.008 0.000 2.144 46 D HA -0.109 4.531 4.640 -0.000 0.000 0.200 46 D C 1.812 178.099 176.300 -0.021 0.000 0.978 46 D CA 1.481 55.473 54.000 -0.013 0.000 0.833 46 D CB -0.308 40.478 40.800 -0.022 0.000 0.961 46 D HN 0.374 nan 8.370 nan 0.000 0.470 47 M N 0.325 119.876 119.600 -0.082 0.000 2.086 47 M HA -0.111 4.369 4.480 -0.000 0.000 0.261 47 M C 1.890 178.215 176.300 0.043 0.000 1.067 47 M CA 1.211 56.442 55.300 -0.115 0.000 1.116 47 M CB -0.429 31.879 32.600 -0.487 0.000 1.348 47 M HN -0.153 nan 8.290 nan 0.000 0.407 48 V N 0.130 120.094 119.914 0.083 0.000 2.407 48 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 48 V C 2.301 178.440 176.094 0.075 0.000 1.055 48 V CA 1.813 64.169 62.300 0.092 0.000 1.049 48 V CB -0.841 31.019 31.823 0.062 0.000 0.662 48 V HN 0.481 nan 8.190 nan 0.000 0.455 49 K N -0.256 120.179 120.400 0.059 0.000 2.057 49 K HA -0.112 4.207 4.320 -0.000 0.000 0.207 49 K C 2.101 178.756 176.600 0.092 0.000 1.049 49 K CA 1.337 57.660 56.287 0.059 0.000 0.931 49 K CB -0.279 32.243 32.500 0.037 0.000 0.714 49 K HN 0.367 nan 8.250 nan 0.000 0.440 50 L N 0.338 121.621 121.223 0.100 0.000 2.046 50 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 50 L C 2.478 179.482 176.870 0.223 0.000 1.077 50 L CA 1.182 56.108 54.840 0.143 0.000 0.747 50 L CB -0.310 41.819 42.059 0.117 0.000 0.896 50 L HN 0.237 nan 8.230 nan 0.000 0.432 51 M N -0.708 119.040 119.600 0.247 0.000 2.086 51 M HA -0.208 4.272 4.480 -0.000 0.000 0.261 51 M C 2.147 178.641 176.300 0.325 0.000 1.067 51 M CA 1.777 57.310 55.300 0.390 0.000 1.116 51 M CB -0.374 32.421 32.600 0.324 0.000 1.348 51 M HN 0.162 nan 8.290 nan 0.000 0.407 52 E N 0.047 120.360 120.200 0.187 0.000 2.077 52 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 52 E C 2.161 178.855 176.600 0.156 0.000 0.989 52 E CA 1.142 57.627 56.400 0.141 0.000 0.800 52 E CB -0.344 29.402 29.700 0.077 0.000 0.746 52 E HN 0.633 nan 8.360 nan 0.000 0.452 53 G N 0.746 109.645 108.800 0.165 0.000 2.408 53 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 53 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 53 G C 1.564 176.604 174.900 0.233 0.000 1.150 53 G CA 0.720 45.924 45.100 0.174 0.000 0.776 53 G HN 0.377 nan 8.290 nan 0.000 0.542 54 G N 0.802 109.778 108.800 0.293 0.000 2.418 54 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.217 54 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.217 54 G C 1.774 176.856 174.900 0.304 0.000 1.158 54 G CA 0.588 45.877 45.100 0.314 0.000 0.771 54 G HN 0.398 nan 8.290 nan 0.000 0.545 55 L N -0.058 121.352 121.223 0.312 0.000 2.083 55 L HA -0.060 4.280 4.340 -0.000 0.000 0.209 55 L C 2.867 179.798 176.870 0.102 0.000 1.083 55 L CA 1.601 56.599 54.840 0.263 0.000 0.752 55 L CB -0.219 42.008 42.059 0.279 0.000 0.899 55 L HN 0.273 nan 8.230 nan 0.000 0.433 56 K N -0.163 120.279 120.400 0.071 0.000 2.057 56 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 56 K C 2.044 178.592 176.600 -0.086 0.000 1.050 56 K CA 1.231 57.515 56.287 -0.004 0.000 0.935 56 K CB -0.039 32.471 32.500 0.016 0.000 0.715 56 K HN 0.265 nan 8.250 nan 0.000 0.439 57 A N 0.061 122.784 122.820 -0.161 0.000 1.929 57 A HA 0.010 4.330 4.320 -0.000 0.000 0.216 57 A C 0.420 177.541 177.584 -0.771 0.000 1.176 57 A CA 0.866 52.589 52.037 -0.523 0.000 0.628 57 A CB -0.096 18.406 19.000 -0.830 0.000 0.816 57 A HN 0.289 nan 8.150 nan 0.000 0.444 58 F N -0.660 119.296 119.950 0.009 0.000 2.523 58 F HA 0.325 4.853 4.527 0.001 0.000 0.322 58 F C -1.937 173.857 175.800 -0.011 0.000 1.361 58 F CA -2.269 55.746 58.000 0.024 0.000 1.151 58 F CB 1.283 40.328 39.000 0.075 0.000 1.391 58 F HN 0.069 nan 8.300 nan 0.000 0.566 59 P HA -0.078 nan 4.420 nan 0.000 0.233 59 P C 0.426 177.411 177.300 -0.525 0.000 1.167 59 P CA 1.058 64.017 63.100 -0.235 0.000 0.770 59 P CB 0.215 31.771 31.700 -0.239 0.000 0.837 60 D N -0.582 119.701 120.400 -0.195 0.000 2.424 60 D HA 0.061 4.700 4.640 -0.000 0.000 0.220 60 D C 0.757 177.242 176.300 0.308 0.000 1.150 60 D CA -0.621 53.344 54.000 -0.060 0.000 0.831 60 D CB -1.086 39.719 40.800 0.009 0.000 0.981 60 D HN 0.089 nan 8.370 nan 0.000 0.500 61 L N -1.108 120.318 121.223 0.337 0.000 2.506 61 L HA 0.352 4.692 4.340 -0.000 0.000 0.281 61 L C -0.085 176.970 176.870 0.308 0.000 1.228 61 L CA 0.416 55.406 54.840 0.251 0.000 0.850 61 L CB 0.327 42.487 42.059 0.168 0.000 1.110 61 L HN -0.157 nan 8.230 nan 0.000 0.496 62 Q N 2.578 122.399 119.800 0.034 0.000 2.359 62 Q HA 0.588 4.928 4.340 -0.000 0.000 0.274 62 Q C -1.488 174.413 176.000 -0.165 0.000 1.074 62 Q CA -0.690 55.098 55.803 -0.024 0.000 0.810 62 Q CB 2.553 31.285 28.738 -0.009 0.000 1.342 62 Q HN 0.592 nan 8.270 nan 0.000 0.427 63 L N 1.389 122.526 121.223 -0.144 0.000 2.295 63 L HA 0.397 4.737 4.340 -0.000 0.000 0.285 63 L C 0.143 176.943 176.870 -0.116 0.000 1.035 63 L CA -0.031 54.700 54.840 -0.181 0.000 0.806 63 L CB 1.332 43.300 42.059 -0.150 0.000 1.214 63 L HN 0.546 nan 8.230 nan 0.000 0.426 64 E N 2.516 122.642 120.200 -0.124 0.000 2.145 64 E HA 0.405 4.755 4.350 -0.000 0.000 0.270 64 E C -1.329 175.239 176.600 -0.053 0.000 0.906 64 E CA -0.700 55.655 56.400 -0.075 0.000 0.761 64 E CB 1.563 31.220 29.700 -0.072 0.000 1.116 64 E HN 0.342 nan 8.360 nan 0.000 0.408 65 V N 6.604 126.502 119.914 -0.026 0.000 2.415 65 V HA 0.032 4.152 4.120 -0.000 0.000 0.267 65 V C 1.058 177.149 176.094 -0.006 0.000 1.042 65 V CA -0.117 62.179 62.300 -0.007 0.000 1.000 65 V CB 0.838 32.666 31.823 0.009 0.000 1.015 65 V HN 0.661 nan 8.190 nan 0.000 0.478 66 K N 2.826 123.225 120.400 -0.001 0.000 2.186 66 K HA 0.116 4.435 4.320 -0.000 0.000 0.202 66 K C 0.810 177.411 176.600 0.002 0.000 1.052 66 K CA 0.764 57.052 56.287 0.001 0.000 0.965 66 K CB 0.241 32.745 32.500 0.006 0.000 0.746 66 K HN 0.784 nan 8.250 nan 0.000 0.457 67 S N -0.575 115.129 115.700 0.007 0.000 2.547 67 S HA 0.636 5.106 4.470 -0.000 0.000 0.270 67 S C -1.058 173.552 174.600 0.016 0.000 1.150 67 S CA -1.011 57.194 58.200 0.008 0.000 0.850 67 S CB 1.657 64.859 63.200 0.004 0.000 1.118 67 S HN 0.118 nan 8.310 nan 0.000 0.461 68 I N 2.274 122.853 120.570 0.015 0.000 2.619 68 I HA 0.724 4.894 4.170 -0.000 0.000 0.292 68 I C -1.420 174.706 176.117 0.016 0.000 1.100 68 I CA -0.967 60.347 61.300 0.023 0.000 1.043 68 I CB 1.998 40.014 38.000 0.026 0.000 1.239 68 I HN 1.005 nan 8.210 nan 0.000 0.420 69 M N 6.910 126.522 119.600 0.021 0.000 2.484 69 M HA 0.828 5.308 4.480 -0.000 0.000 0.289 69 M C -2.008 174.304 176.300 0.021 0.000 1.206 69 M CA -0.422 54.886 55.300 0.013 0.000 0.892 69 M CB 2.237 34.840 32.600 0.005 0.000 1.712 69 M HN 0.710 nan 8.290 nan 0.000 0.462 70 A N 2.926 125.753 122.820 0.012 0.000 2.486 70 A HA 0.823 5.143 4.320 -0.000 0.000 0.300 70 A C -1.641 175.948 177.584 0.008 0.000 1.048 70 A CA -0.467 51.580 52.037 0.017 0.000 0.696 70 A CB 1.991 20.994 19.000 0.005 0.000 1.278 70 A HN 0.853 nan 8.150 nan 0.000 0.405 71 E N 1.393 121.602 120.200 0.015 0.000 2.354 71 E HA 0.405 4.755 4.350 -0.000 0.000 0.283 71 E C -0.378 176.234 176.600 0.020 0.000 0.938 71 E CA -0.492 55.913 56.400 0.008 0.000 0.777 71 E CB 0.989 30.687 29.700 -0.004 0.000 1.222 71 E HN 0.710 nan 8.360 nan 0.000 0.423 72 E N 1.611 121.821 120.200 0.016 0.000 3.360 72 E HA -0.280 4.069 4.350 -0.000 0.000 0.397 72 E C 0.278 176.907 176.600 0.048 0.000 1.549 72 E CA 2.175 58.591 56.400 0.027 0.000 1.539 72 E CB -0.932 28.784 29.700 0.027 0.000 1.621 72 E HN 0.878 nan 8.360 nan 0.000 0.465 73 D N 1.855 122.304 120.400 0.082 0.000 2.342 73 D HA 0.132 4.772 4.640 -0.000 0.000 0.221 73 D C 0.427 176.862 176.300 0.225 0.000 1.101 73 D CA 0.225 54.308 54.000 0.138 0.000 0.837 73 D CB 0.014 40.905 40.800 0.152 0.000 0.938 73 D HN 0.100 nan 8.370 nan 0.000 0.508 74 R N -0.305 120.297 120.500 0.170 0.000 2.732 74 R HA 0.743 5.083 4.340 -0.000 0.000 0.278 74 R C -1.059 175.346 176.300 0.175 0.000 0.976 74 R CA -1.013 55.211 56.100 0.208 0.000 0.963 74 R CB 2.667 33.041 30.300 0.122 0.000 1.150 74 R HN -0.131 nan 8.270 nan 0.000 0.478 75 V N 0.788 120.838 119.914 0.226 0.000 2.841 75 V HA 0.700 4.820 4.120 -0.000 0.000 0.310 75 V C -0.850 175.328 176.094 0.141 0.000 1.090 75 V CA -0.929 61.471 62.300 0.167 0.000 0.930 75 V CB 1.943 33.893 31.823 0.212 0.000 1.014 75 V HN 0.926 nan 8.190 nan 0.000 0.425 76 A N 4.589 127.460 122.820 0.086 0.000 2.356 76 A HA 0.970 5.290 4.320 -0.000 0.000 0.310 76 A C -1.432 176.190 177.584 0.063 0.000 1.075 76 A CA -0.457 51.619 52.037 0.065 0.000 0.746 76 A CB 1.200 20.215 19.000 0.026 0.000 1.221 76 A HN 0.702 nan 8.150 nan 0.000 0.443 77 L N 1.708 122.974 121.223 0.071 0.000 2.356 77 L HA 0.596 4.936 4.340 -0.000 0.000 0.277 77 L C 0.323 177.225 176.870 0.054 0.000 0.996 77 L CA -0.254 54.625 54.840 0.065 0.000 0.822 77 L CB 1.889 44.001 42.059 0.087 0.000 1.256 77 L HN 0.800 nan 8.230 nan 0.000 0.413 78 R N 3.729 124.252 120.500 0.038 0.000 2.207 78 R HA 0.729 5.069 4.340 -0.000 0.000 0.334 78 R C -1.202 175.114 176.300 0.027 0.000 1.013 78 R CA -0.212 55.909 56.100 0.036 0.000 0.858 78 R CB 0.499 30.813 30.300 0.024 0.000 1.094 78 R HN 0.652 nan 8.270 nan 0.000 0.457 79 I N 2.861 123.445 120.570 0.023 0.000 2.545 79 I HA 0.269 4.439 4.170 -0.000 0.000 0.292 79 I C -0.404 175.677 176.117 -0.059 0.000 1.040 79 I CA -0.785 60.499 61.300 -0.026 0.000 1.068 79 I CB 2.667 40.638 38.000 -0.048 0.000 1.251 79 I HN 0.547 nan 8.210 nan 0.000 0.424 80 T N 5.127 119.615 114.554 -0.111 0.000 2.771 80 T HA 0.473 4.822 4.350 -0.000 0.000 0.281 80 T C -0.299 174.148 174.700 -0.422 0.000 0.982 80 T CA -0.431 61.532 62.100 -0.228 0.000 0.978 80 T CB 1.512 70.328 68.868 -0.086 0.000 0.930 80 T HN 0.160 nan 8.240 nan 0.000 0.447 81 V N 4.355 123.813 119.914 -0.761 0.000 2.427 81 V HA 0.693 4.813 4.120 -0.000 0.000 0.286 81 V C 0.520 176.074 176.094 -0.901 0.000 1.034 81 V CA -0.789 60.924 62.300 -0.979 0.000 0.893 81 V CB 1.548 32.328 31.823 -1.738 0.000 0.982 81 V HN 1.087 nan 8.190 nan 0.000 0.452 82 T N 1.461 115.664 114.554 -0.585 0.000 2.893 82 T HA 0.950 5.300 4.350 -0.000 0.000 0.291 82 T C -0.497 174.043 174.700 -0.267 0.000 1.028 82 T CA -0.212 61.657 62.100 -0.385 0.000 0.995 82 T CB 2.220 70.961 68.868 -0.212 0.000 1.051 82 T HN 1.338 nan 8.240 nan 0.000 0.470 83 A N 1.636 124.362 122.820 -0.157 0.000 2.493 83 A HA 0.925 5.245 4.320 -0.000 0.000 0.300 83 A C -0.291 177.354 177.584 0.102 0.000 1.152 83 A CA -0.620 51.422 52.037 0.009 0.000 0.643 83 A CB 0.879 19.916 19.000 0.062 0.000 1.316 83 A HN 1.587 nan 8.150 nan 0.000 0.469 84 T N -2.135 112.536 114.554 0.195 0.000 2.885 84 T HA 0.602 4.951 4.350 -0.000 0.000 0.285 84 T C -0.413 174.513 174.700 0.377 0.000 1.019 84 T CA -0.311 61.923 62.100 0.224 0.000 1.010 84 T CB 1.217 70.160 68.868 0.125 0.000 1.022 84 T HN 0.797 nan 8.240 nan 0.000 0.466 85 H N 2.392 121.600 119.070 0.230 0.000 2.969 85 H HA 0.182 4.737 4.556 -0.000 0.000 0.269 85 H C 0.388 175.712 175.328 -0.006 0.000 1.223 85 H CA -0.726 55.422 56.048 0.165 0.000 1.400 85 H CB 0.475 30.365 29.762 0.214 0.000 1.500 85 H HN 0.537 nan 8.280 nan 0.000 0.486 86 Q N 3.126 122.888 119.800 -0.063 0.000 2.402 86 Q HA 0.183 4.523 4.340 -0.000 0.000 0.231 86 Q C 0.801 176.680 176.000 -0.202 0.000 0.888 86 Q CA 0.275 55.994 55.803 -0.141 0.000 0.938 86 Q CB 1.601 30.288 28.738 -0.084 0.000 1.086 86 Q HN 0.711 nan 8.270 nan 0.000 0.543 87 G N 0.483 109.150 108.800 -0.221 0.000 2.481 87 G HA2 0.352 4.312 3.960 -0.000 0.000 0.315 87 G HA3 0.352 4.312 3.960 -0.000 0.000 0.315 87 G C -1.086 173.762 174.900 -0.088 0.000 1.231 87 G CA -0.505 44.499 45.100 -0.161 0.000 0.968 87 G HN -0.008 nan 8.290 nan 0.000 0.482 88 E N -0.262 119.922 120.200 -0.026 0.000 2.502 88 E HA 0.161 4.510 4.350 -0.000 0.000 0.261 88 E C -1.423 175.302 176.600 0.209 0.000 0.974 88 E CA 0.211 56.662 56.400 0.085 0.000 0.936 88 E CB 0.362 30.078 29.700 0.027 0.000 0.926 88 E HN 0.220 nan 8.360 nan 0.000 0.459 89 F N 4.766 124.771 119.950 0.092 0.000 2.588 89 F HA 0.234 4.760 4.527 -0.000 0.000 0.318 89 F C -0.280 175.521 175.800 0.002 0.000 1.155 89 F CA -0.596 57.399 58.000 -0.008 0.000 0.967 89 F CB 0.977 39.903 39.000 -0.123 0.000 1.236 89 F HN 0.638 nan 8.300 nan 0.000 0.455 90 M N 5.086 124.340 119.600 -0.576 0.000 2.253 90 M HA -0.225 4.255 4.480 -0.000 0.000 0.199 90 M C 1.089 177.305 176.300 -0.140 0.000 0.342 90 M CA 1.343 56.413 55.300 -0.384 0.000 0.417 90 M CB -1.876 30.497 32.600 -0.378 0.000 1.338 90 M HN 1.256 nan 8.290 nan 0.000 0.920 91 G N -1.097 107.651 108.800 -0.087 0.000 2.166 91 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.260 91 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.260 91 G C -0.066 174.847 174.900 0.022 0.000 0.986 91 G CA 0.216 45.299 45.100 -0.028 0.000 0.683 91 G HN 0.594 nan 8.290 nan 0.000 0.527 92 V N 1.696 121.656 119.914 0.076 0.000 2.394 92 V HA 0.442 4.562 4.120 -0.000 0.000 0.282 92 V C 0.467 176.678 176.094 0.196 0.000 1.031 92 V CA -1.063 61.323 62.300 0.143 0.000 0.881 92 V CB 1.758 33.696 31.823 0.192 0.000 0.982 92 V HN 0.322 nan 8.190 nan 0.000 0.451 93 Q N 5.734 125.591 119.800 0.095 0.000 2.373 93 Q HA 0.290 4.630 4.340 -0.000 0.000 0.255 93 Q C -2.256 173.660 176.000 -0.140 0.000 0.980 93 Q CA -1.691 54.109 55.803 -0.005 0.000 0.882 93 Q CB 0.838 29.564 28.738 -0.020 0.000 1.249 93 Q HN 0.465 nan 8.270 nan 0.000 0.438 94 P HA 0.056 nan 4.420 nan 0.000 0.275 94 P C 0.102 177.202 177.300 -0.333 0.000 1.228 94 P CA 0.056 62.691 63.100 -0.775 0.000 0.786 94 P CB 0.692 32.052 31.700 -0.567 0.000 0.927 95 T N -3.036 111.376 114.554 -0.236 0.000 3.043 95 T HA 0.329 4.679 4.350 -0.000 0.000 0.272 95 T C 1.266 175.958 174.700 -0.013 0.000 0.990 95 T CA 0.525 62.595 62.100 -0.049 0.000 0.897 95 T CB -0.568 68.328 68.868 0.047 0.000 1.111 95 T HN 0.601 nan 8.240 nan 0.000 0.529 96 G N 2.319 111.108 108.800 -0.018 0.000 2.189 96 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.267 96 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.267 96 G C 0.028 174.977 174.900 0.081 0.000 0.975 96 G CA 0.448 45.565 45.100 0.028 0.000 0.644 96 G HN 1.097 nan 8.290 nan 0.000 0.537 97 Q N 0.275 120.147 119.800 0.120 0.000 2.394 97 Q HA 0.546 4.886 4.340 -0.000 0.000 0.248 97 Q C 0.353 176.435 176.000 0.136 0.000 0.992 97 Q CA -0.580 55.293 55.803 0.116 0.000 0.888 97 Q CB 0.894 29.703 28.738 0.118 0.000 1.257 97 Q HN 0.423 nan 8.270 nan 0.000 0.462 98 R N 0.969 121.525 120.500 0.093 0.000 2.491 98 R HA 0.273 4.613 4.340 -0.000 0.000 0.283 98 R C -0.074 176.268 176.300 0.071 0.000 1.072 98 R CA -0.077 56.068 56.100 0.075 0.000 1.048 98 R CB 0.793 31.118 30.300 0.041 0.000 0.983 98 R HN 0.644 nan 8.270 nan 0.000 0.450 99 V N -1.341 118.603 119.914 0.050 0.000 3.141 99 V HA 0.830 4.950 4.120 -0.000 0.000 0.312 99 V C -0.490 175.565 176.094 -0.065 0.000 1.157 99 V CA -0.840 61.473 62.300 0.022 0.000 1.041 99 V CB 2.251 34.098 31.823 0.039 0.000 1.071 99 V HN 0.927 nan 8.190 nan 0.000 0.441 100 S N 0.289 115.959 115.700 -0.050 0.000 2.570 100 S HA 0.936 5.406 4.470 -0.000 0.000 0.270 100 S C -1.321 173.244 174.600 -0.059 0.000 1.149 100 S CA -0.333 57.739 58.200 -0.215 0.000 0.837 100 S CB 1.745 64.801 63.200 -0.240 0.000 1.124 100 S HN 2.302 nan 8.310 nan 0.000 0.465 101 W N -0.283 120.717 121.300 -0.501 0.000 2.988 101 W HA 0.792 5.452 4.660 -0.000 0.000 0.355 101 W C -1.684 174.410 176.519 -0.708 0.000 1.233 101 W CA -0.843 56.204 57.345 -0.496 0.000 1.176 101 W CB 0.503 29.799 29.460 -0.274 0.000 1.477 101 W HN 0.793 nan 8.180 nan 0.000 0.582 102 H N 1.353 120.518 119.070 0.160 0.000 2.717 102 H HA 0.745 5.301 4.556 -0.000 0.000 0.366 102 H C -0.849 174.552 175.328 0.123 0.000 1.132 102 H CA -0.724 55.350 56.048 0.042 0.000 1.180 102 H CB 2.262 32.042 29.762 0.029 0.000 1.678 102 H HN 0.644 nan 8.280 nan 0.000 0.537 103 L N -0.935 120.392 121.223 0.173 0.000 2.568 103 L HA 0.723 5.063 4.340 -0.000 0.000 0.257 103 L C -1.455 175.481 176.870 0.110 0.000 1.024 103 L CA -1.027 53.908 54.840 0.159 0.000 0.854 103 L CB 1.705 43.872 42.059 0.181 0.000 1.460 103 L HN 0.260 nan 8.230 nan 0.000 0.409 104 V N 0.594 120.571 119.914 0.105 0.000 2.487 104 V HA 0.614 4.734 4.120 -0.000 0.000 0.298 104 V C -0.629 175.521 176.094 0.093 0.000 1.028 104 V CA -0.249 62.099 62.300 0.081 0.000 0.860 104 V CB 1.478 33.334 31.823 0.054 0.000 0.991 104 V HN 0.853 nan 8.190 nan 0.000 0.427 105 E N 3.000 123.252 120.200 0.086 0.000 2.166 105 E HA 0.493 4.843 4.350 -0.000 0.000 0.275 105 E C -0.706 175.903 176.600 0.016 0.000 0.941 105 E CA -0.293 56.133 56.400 0.043 0.000 0.784 105 E CB 1.537 31.326 29.700 0.149 0.000 1.115 105 E HN 0.737 nan 8.360 nan 0.000 0.399 106 E N 3.794 123.983 120.200 -0.018 0.000 2.210 106 E HA 0.443 4.793 4.350 -0.000 0.000 0.266 106 E C -1.469 175.244 176.600 0.189 0.000 0.883 106 E CA -0.803 55.669 56.400 0.119 0.000 0.761 106 E CB 0.793 30.568 29.700 0.125 0.000 1.156 106 E HN 0.298 nan 8.360 nan 0.000 0.412 107 L N 3.551 124.906 121.223 0.220 0.000 2.386 107 L HA 0.543 4.883 4.340 -0.000 0.000 0.271 107 L C -0.365 176.653 176.870 0.246 0.000 0.993 107 L CA -0.501 54.430 54.840 0.152 0.000 0.819 107 L CB 1.915 44.027 42.059 0.088 0.000 1.294 107 L HN 0.462 nan 8.230 nan 0.000 0.414 108 R N 1.581 122.166 120.500 0.142 0.000 2.562 108 R HA 0.691 5.031 4.340 -0.000 0.000 0.298 108 R C -1.580 174.712 176.300 -0.013 0.000 0.961 108 R CA -0.471 55.751 56.100 0.203 0.000 0.881 108 R CB 1.030 31.508 30.300 0.296 0.000 1.159 108 R HN 0.395 nan 8.270 nan 0.000 0.450 109 F N 2.845 122.852 119.950 0.095 0.000 2.450 109 F HA 0.499 5.026 4.527 -0.001 0.000 0.332 109 F C -0.290 175.547 175.800 0.062 0.000 1.093 109 F CA -0.668 57.377 58.000 0.075 0.000 1.003 109 F CB 2.199 41.242 39.000 0.071 0.000 1.151 109 F HN 0.067 nan 8.300 nan 0.000 0.474 110 V N 2.196 122.240 119.914 0.216 0.000 2.577 110 V HA 0.274 4.394 4.120 -0.000 0.000 0.303 110 V C -0.893 175.295 176.094 0.157 0.000 1.042 110 V CA -1.213 61.179 62.300 0.154 0.000 0.872 110 V CB 1.628 33.504 31.823 0.088 0.000 0.998 110 V HN 0.797 nan 8.190 nan 0.000 0.423 111 D N 3.981 124.462 120.400 0.136 0.000 2.708 111 D HA -0.194 4.445 4.640 -0.000 0.000 0.236 111 D C 1.323 177.716 176.300 0.154 0.000 1.146 111 D CA 1.804 55.873 54.000 0.114 0.000 0.662 111 D CB -1.085 39.766 40.800 0.085 0.000 1.059 111 D HN 1.517 nan 8.370 nan 0.000 0.428 112 G N -1.341 107.591 108.800 0.219 0.000 2.184 112 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.264 112 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.264 112 G C 0.270 175.436 174.900 0.444 0.000 0.975 112 G CA 0.735 46.004 45.100 0.282 0.000 0.642 112 G HN 0.378 nan 8.290 nan 0.000 0.536 113 K N 0.225 120.836 120.400 0.352 0.000 2.259 113 K HA 0.632 4.952 4.320 -0.000 0.000 0.249 113 K C 0.169 176.763 176.600 -0.010 0.000 0.942 113 K CA -0.831 55.586 56.287 0.217 0.000 0.816 113 K CB 2.454 35.036 32.500 0.137 0.000 1.155 113 K HN 0.090 nan 8.250 nan 0.000 0.428 114 V N 3.137 122.942 119.914 -0.182 0.000 2.470 114 V HA 0.004 4.124 4.120 -0.000 0.000 0.276 114 V C 1.450 177.380 176.094 -0.273 0.000 1.040 114 V CA -0.123 61.911 62.300 -0.444 0.000 1.008 114 V CB 0.676 32.289 31.823 -0.349 0.000 0.990 114 V HN 0.682 nan 8.190 nan 0.000 0.477 115 V N 1.389 121.147 119.914 -0.259 0.000 3.431 115 V HA 0.414 4.534 4.120 -0.000 0.000 0.253 115 V C 0.556 176.460 176.094 -0.317 0.000 1.184 115 V CA 0.457 62.626 62.300 -0.220 0.000 1.104 115 V CB -0.068 31.694 31.823 -0.100 0.000 0.799 115 V HN 0.803 nan 8.190 nan 0.000 0.462 116 E N 0.253 120.238 120.200 -0.359 0.000 2.314 116 E HA 0.512 4.862 4.350 -0.000 0.000 0.272 116 E C -1.585 174.643 176.600 -0.620 0.000 0.884 116 E CA -0.568 55.489 56.400 -0.572 0.000 0.753 116 E CB 2.230 31.554 29.700 -0.628 0.000 1.213 116 E HN 0.416 nan 8.360 nan 0.000 0.432 117 H N 3.082 121.670 119.070 -0.803 0.000 2.840 117 H HA 0.254 4.810 4.556 -0.000 0.000 0.340 117 H C -1.577 173.580 175.328 -0.285 0.000 1.004 117 H CA -0.520 55.285 56.048 -0.405 0.000 1.288 117 H CB 0.910 30.504 29.762 -0.280 0.000 1.607 117 H HN 0.570 nan 8.280 nan 0.000 0.522 118 W N 4.436 125.680 121.300 -0.093 0.000 2.632 118 W HA 0.234 4.894 4.660 -0.000 0.000 0.328 118 W C -0.603 175.875 176.519 -0.067 0.000 1.044 118 W CA -0.663 56.713 57.345 0.053 0.000 1.225 118 W CB 1.936 31.400 29.460 0.006 0.000 1.396 118 W HN 0.638 nan 8.180 nan 0.000 0.499 119 D N -0.166 120.421 120.400 0.312 0.000 2.433 119 D HA 0.568 5.208 4.640 -0.000 0.000 0.236 119 D C -1.467 174.951 176.300 0.197 0.000 1.026 119 D CA -0.700 53.443 54.000 0.238 0.000 0.884 119 D CB 2.237 43.222 40.800 0.308 0.000 1.384 119 D HN -0.032 nan 8.370 nan 0.000 0.477 120 V N 1.729 121.734 119.914 0.152 0.000 2.447 120 V HA 0.383 4.503 4.120 -0.000 0.000 0.292 120 V C -0.501 175.671 176.094 0.130 0.000 1.021 120 V CA -0.595 61.778 62.300 0.122 0.000 0.850 120 V CB 1.064 32.938 31.823 0.085 0.000 1.005 120 V HN 0.581 nan 8.190 nan 0.000 0.426 121 I N 4.193 124.840 120.570 0.129 0.000 2.389 121 I HA 0.427 4.597 4.170 -0.000 0.000 0.288 121 I C -0.282 175.911 176.117 0.127 0.000 0.999 121 I CA -0.519 60.871 61.300 0.149 0.000 1.129 121 I CB 1.906 39.986 38.000 0.134 0.000 1.288 121 I HN 0.517 nan 8.210 nan 0.000 0.444 122 N N 7.643 126.444 118.700 0.169 0.000 2.527 122 N HA 0.298 5.038 4.740 -0.000 0.000 0.236 122 N C 0.217 175.835 175.510 0.180 0.000 0.999 122 N CA -0.610 52.534 53.050 0.156 0.000 0.935 122 N CB 0.823 39.413 38.487 0.171 0.000 1.132 122 N HN 0.673 nan 8.380 nan 0.000 0.511 123 M N 1.648 121.298 119.600 0.083 0.000 2.419 123 M HA 0.274 4.754 4.480 -0.000 0.000 0.252 123 M C 1.421 177.753 176.300 0.055 0.000 1.143 123 M CA -0.301 55.015 55.300 0.027 0.000 0.985 123 M CB 0.391 32.911 32.600 -0.134 0.000 1.489 123 M HN 0.294 nan 8.290 nan 0.000 0.484 124 R N 1.907 122.458 120.500 0.085 0.000 2.112 124 R HA -0.114 4.226 4.340 -0.000 0.000 0.242 124 R C -0.889 175.459 176.300 0.080 0.000 1.137 124 R CA 2.346 58.489 56.100 0.072 0.000 0.944 124 R CB -1.453 28.890 30.300 0.072 0.000 0.857 124 R HN 0.314 nan 8.270 nan 0.000 0.435 125 P HA -0.150 nan 4.420 nan 0.000 0.216 125 P C 1.322 178.667 177.300 0.075 0.000 1.150 125 P CA 0.896 64.058 63.100 0.104 0.000 0.837 125 P CB -0.136 31.651 31.700 0.145 0.000 0.786 126 L N -0.818 120.447 121.223 0.071 0.000 2.017 126 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 126 L C 2.218 179.105 176.870 0.028 0.000 1.073 126 L CA 1.765 56.623 54.840 0.029 0.000 0.745 126 L CB -1.412 40.613 42.059 -0.057 0.000 0.894 126 L HN -0.156 nan 8.230 nan 0.000 0.432 127 L N -1.581 119.659 121.223 0.028 0.000 2.079 127 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 127 L C 2.416 179.309 176.870 0.038 0.000 1.081 127 L CA 0.995 55.854 54.840 0.031 0.000 0.752 127 L CB -0.690 41.382 42.059 0.023 0.000 0.896 127 L HN 0.149 nan 8.230 nan 0.000 0.433 128 V N -0.553 119.386 119.914 0.042 0.000 2.307 128 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 128 V C 2.691 178.814 176.094 0.048 0.000 1.045 128 V CA 1.497 63.823 62.300 0.043 0.000 1.024 128 V CB -0.588 31.261 31.823 0.044 0.000 0.651 128 V HN 0.403 nan 8.190 nan 0.000 0.449 129 R N -0.022 120.510 120.500 0.054 0.000 2.096 129 R HA -0.029 4.311 4.340 -0.000 0.000 0.235 129 R C 1.987 178.333 176.300 0.078 0.000 1.127 129 R CA 1.199 57.338 56.100 0.065 0.000 0.968 129 R CB -0.690 29.651 30.300 0.069 0.000 0.861 129 R HN 0.444 nan 8.270 nan 0.000 0.440 130 L N 0.022 121.287 121.223 0.070 0.000 2.627 130 L HA 0.118 4.458 4.340 -0.000 0.000 0.233 130 L C 1.028 177.941 176.870 0.072 0.000 1.144 130 L CA 0.491 55.381 54.840 0.084 0.000 0.892 130 L CB -0.235 41.865 42.059 0.068 0.000 1.039 130 L HN 0.375 nan 8.230 nan 0.000 0.442 131 G N 0.472 109.307 108.800 0.058 0.000 2.153 131 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.252 131 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.252 131 G C 0.936 175.857 174.900 0.035 0.000 0.994 131 G CA 0.506 45.633 45.100 0.046 0.000 0.698 131 G HN 0.458 nan 8.290 nan 0.000 0.521 132 K N -0.972 119.448 120.400 0.032 0.000 2.379 132 K HA 0.424 4.744 4.320 -0.000 0.000 0.194 132 K C 0.839 177.450 176.600 0.018 0.000 1.031 132 K CA 0.428 56.728 56.287 0.021 0.000 1.037 132 K CB 0.530 33.039 32.500 0.015 0.000 0.824 132 K HN 0.420 nan 8.250 nan 0.000 0.516 133 L N 1.758 122.995 121.223 0.023 0.000 2.409 133 L HA 0.414 4.753 4.340 -0.000 0.000 0.262 133 L C -2.518 174.366 176.870 0.024 0.000 0.992 133 L CA -2.325 52.528 54.840 0.021 0.000 0.817 133 L CB 2.239 44.312 42.059 0.023 0.000 1.350 133 L HN -0.122 nan 8.230 nan 0.000 0.411 134 P HA 0.187 nan 4.420 nan 0.000 0.276 134 P C -1.499 175.815 177.300 0.022 0.000 1.252 134 P CA -0.245 62.867 63.100 0.020 0.000 0.802 134 P CB 1.256 32.966 31.700 0.016 0.000 1.035 135 D N 0.354 120.767 120.400 0.022 0.000 2.375 135 D HA 0.333 4.973 4.640 -0.000 0.000 0.259 135 D C -1.253 175.058 176.300 0.018 0.000 1.235 135 D CA -0.423 53.590 54.000 0.022 0.000 0.924 135 D CB 0.316 41.132 40.800 0.025 0.000 1.143 135 D HN -0.092 nan 8.370 nan 0.000 0.529 136 V N 4.274 124.197 119.914 0.015 0.000 2.483 136 V HA 0.527 4.647 4.120 -0.000 0.000 0.295 136 V C -1.799 174.302 176.094 0.012 0.000 1.035 136 V CA -1.759 60.549 62.300 0.013 0.000 0.896 136 V CB 1.531 33.361 31.823 0.011 0.000 0.986 136 V HN 0.497 nan 8.190 nan 0.000 0.447 137 P HA 0.068 nan 4.420 nan 0.000 0.265 137 P C 0.478 177.783 177.300 0.008 0.000 1.187 137 P CA -0.297 62.809 63.100 0.009 0.000 0.766 137 P CB 0.446 32.151 31.700 0.008 0.000 0.820 138 K N 2.454 122.858 120.400 0.007 0.000 2.103 138 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 138 K C 1.649 178.252 176.600 0.004 0.000 1.048 138 K CA 1.902 58.192 56.287 0.005 0.000 0.930 138 K CB -2.170 30.332 32.500 0.004 0.000 0.716 138 K HN 0.426 nan 8.250 nan 0.000 0.444 139 V N -0.942 118.974 119.914 0.004 0.000 2.594 139 V HA -0.139 3.981 4.120 -0.000 0.000 0.253 139 V C 2.270 178.366 176.094 0.004 0.000 1.069 139 V CA 1.304 63.607 62.300 0.004 0.000 1.082 139 V CB -0.920 30.905 31.823 0.004 0.000 0.680 139 V HN 0.015 nan 8.190 nan 0.000 0.469 140 V N 0.157 120.074 119.914 0.005 0.000 2.346 140 V HA -0.087 4.033 4.120 -0.000 0.000 0.244 140 V C 2.598 178.695 176.094 0.005 0.000 1.037 140 V CA 1.885 64.188 62.300 0.005 0.000 1.029 140 V CB -0.473 31.354 31.823 0.006 0.000 0.663 140 V HN 0.443 nan 8.190 nan 0.000 0.454 141 L N -0.040 121.186 121.223 0.005 0.000 2.013 141 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 141 L C 2.560 179.432 176.870 0.004 0.000 1.073 141 L CA 1.957 56.800 54.840 0.005 0.000 0.753 141 L CB -0.669 41.393 42.059 0.006 0.000 0.890 141 L HN 0.402 nan 8.230 nan 0.000 0.432 142 E N -0.290 119.912 120.200 0.004 0.000 2.274 142 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 142 E C 2.183 178.785 176.600 0.003 0.000 0.996 142 E CA 0.841 57.243 56.400 0.003 0.000 0.840 142 E CB -0.032 29.670 29.700 0.002 0.000 0.772 142 E HN 0.514 nan 8.360 nan 0.000 0.491 143 A N 0.683 123.505 122.820 0.003 0.000 1.878 143 A HA 0.043 4.363 4.320 -0.000 0.000 0.213 143 A C 1.254 178.839 177.584 0.003 0.000 1.192 143 A CA 0.720 52.759 52.037 0.003 0.000 0.619 143 A CB 0.470 19.472 19.000 0.003 0.000 0.837 143 A HN 0.111 nan 8.150 nan 0.000 0.446 144 S N -3.548 112.154 115.700 0.003 0.000 2.570 144 S HA 0.500 4.970 4.470 -0.000 0.000 0.286 144 S C 0.286 174.889 174.600 0.004 0.000 1.143 144 S CA 0.193 58.395 58.200 0.003 0.000 0.921 144 S CB 1.096 64.298 63.200 0.003 0.000 1.108 144 S HN 1.057 nan 8.310 nan 0.000 0.456 145 A N 4.361 127.184 122.820 0.004 0.000 1.929 145 A HA 0.090 4.410 4.320 -0.000 0.000 0.216 145 A C 1.897 179.484 177.584 0.005 0.000 1.176 145 A CA 1.401 53.441 52.037 0.004 0.000 0.628 145 A CB -0.465 18.537 19.000 0.004 0.000 0.816 145 A HN 0.814 nan 8.150 nan 0.000 0.444 146 K N -1.014 119.388 120.400 0.004 0.000 2.097 146 K HA -0.063 4.257 4.320 -0.000 0.000 0.205 146 K C 1.832 178.434 176.600 0.005 0.000 1.050 146 K CA 1.254 57.544 56.287 0.004 0.000 0.938 146 K CB -0.202 32.300 32.500 0.004 0.000 0.718 146 K HN 0.384 nan 8.250 nan 0.000 0.442 147 L N 0.386 121.611 121.223 0.005 0.000 2.109 147 L HA 0.001 4.341 4.340 -0.000 0.000 0.207 147 L C 2.019 178.893 176.870 0.006 0.000 1.086 147 L CA 1.496 56.339 54.840 0.005 0.000 0.760 147 L CB -0.419 41.643 42.059 0.005 0.000 0.910 147 L HN 0.098 nan 8.230 nan 0.000 0.437 148 A N -0.266 122.557 122.820 0.006 0.000 1.908 148 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 148 A C 2.457 180.045 177.584 0.007 0.000 1.181 148 A CA 1.825 53.866 52.037 0.007 0.000 0.627 148 A CB -1.176 17.828 19.000 0.007 0.000 0.818 148 A HN 0.537 nan 8.150 nan 0.000 0.445 149 A N -0.250 122.574 122.820 0.007 0.000 1.933 149 A HA 0.169 4.489 4.320 -0.000 0.000 0.218 149 A C 2.356 179.944 177.584 0.007 0.000 1.175 149 A CA 1.895 53.936 52.037 0.007 0.000 0.628 149 A CB -0.872 18.132 19.000 0.006 0.000 0.814 149 A HN 1.150 nan 8.150 nan 0.000 0.444 150 A N -1.472 121.352 122.820 0.007 0.000 2.216 150 A HA 0.383 4.703 4.320 -0.000 0.000 0.214 150 A C 0.667 178.255 177.584 0.008 0.000 1.160 150 A CA 1.243 53.284 52.037 0.007 0.000 0.725 150 A CB -0.663 18.340 19.000 0.006 0.000 0.784 150 A HN 1.025 nan 8.150 nan 0.000 0.472 151 L N 0.000 121.228 121.223 0.008 0.000 2.949 151 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 151 L CA 0.000 54.846 54.840 0.010 0.000 0.813 151 L CB 0.000 42.065 42.059 0.009 0.000 0.961 151 L HN 0.000 nan 8.230 nan 0.000 0.502