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_B DATA FIRST_RESID 2 DATA SEQUENCE SMAERKALCL EMVAAWNRWD LSGIIKHWSP DIVHYSEDNE VSSADMVKLM DATA SEQUENCE EGGLKAFPDL QLEVKSIMAE EDRVALRITV TATHQGEFMG VQPTGQRVSW DATA SEQUENCE HLVEELRFVD GKVVEHWDVI NMRPLLVRLG KLP 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 0.000 174.549 174.600 -0.085 0.000 1.055 2 S CA 0.000 58.165 58.200 -0.058 0.000 1.107 2 S CB 0.000 63.174 63.200 -0.044 0.000 0.593 3 M N 1.324 120.888 119.600 -0.060 0.000 2.108 3 M HA -0.087 4.393 4.480 0.000 0.000 0.261 3 M C 2.543 178.799 176.300 -0.073 0.000 1.066 3 M CA 2.447 57.710 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 0.913 nan 8.290 nan 0.000 0.406 4 A N 0.218 123.003 122.820 -0.057 0.000 1.908 4 A HA -0.202 4.118 4.320 0.000 0.000 0.218 4 A C 1.906 179.446 177.584 -0.073 0.000 1.181 4 A CA 1.965 53.971 52.037 -0.052 0.000 0.627 4 A CB -0.687 18.291 19.000 -0.037 0.000 0.818 4 A HN 0.554 nan 8.150 nan 0.000 0.445 5 E N -0.683 119.462 120.200 -0.093 0.000 2.072 5 E HA -0.134 4.216 4.350 0.000 0.000 0.191 5 E C 2.353 178.836 176.600 -0.194 0.000 0.985 5 E CA 0.970 57.301 56.400 -0.115 0.000 0.801 5 E CB -0.140 29.498 29.700 -0.104 0.000 0.750 5 E HN 0.524 nan 8.360 nan 0.000 0.452 6 R N 0.928 121.255 120.500 -0.287 0.000 2.096 6 R HA -0.085 4.255 4.340 0.000 0.000 0.235 6 R C 2.235 178.366 176.300 -0.281 0.000 1.127 6 R CA 1.078 56.861 56.100 -0.528 0.000 0.968 6 R CB -0.101 29.792 30.300 -0.679 0.000 0.861 6 R HN 0.048 nan 8.270 nan 0.000 0.440 7 K N 0.421 120.739 120.400 -0.136 0.000 2.032 7 K HA -0.121 4.199 4.320 0.000 0.000 0.209 7 K C 2.199 178.778 176.600 -0.035 0.000 1.048 7 K CA 1.466 57.727 56.287 -0.045 0.000 0.927 7 K CB -0.194 32.289 32.500 -0.027 0.000 0.712 7 K HN 0.143 nan 8.250 nan 0.000 0.441 8 A N 1.499 124.284 122.820 -0.057 0.000 1.908 8 A HA -0.158 4.162 4.320 0.000 0.000 0.218 8 A C 2.145 179.705 177.584 -0.041 0.000 1.181 8 A CA 1.339 53.353 52.037 -0.040 0.000 0.627 8 A CB -0.667 18.308 19.000 -0.042 0.000 0.818 8 A HN 0.171 nan 8.150 nan 0.000 0.445 9 L N -0.932 120.241 121.223 -0.083 0.000 2.046 9 L HA -0.246 4.094 4.340 0.000 0.000 0.208 9 L C 2.726 179.568 176.870 -0.046 0.000 1.077 9 L CA 1.282 56.056 54.840 -0.109 0.000 0.747 9 L CB -0.658 41.310 42.059 -0.151 0.000 0.896 9 L HN 0.496 nan 8.230 nan 0.000 0.432 10 C N -0.218 119.118 119.300 0.060 0.000 2.429 10 C HA -0.138 4.322 4.460 0.000 0.000 0.277 10 C C 2.705 177.758 174.990 0.105 0.000 1.262 10 C CA 0.467 59.573 59.018 0.146 0.000 1.733 10 C CB -0.772 27.083 27.740 0.193 0.000 2.010 10 C HN 0.437 nan 8.230 nan 0.000 0.483 11 L N 0.517 121.776 121.223 0.061 0.000 2.201 11 L HA -0.098 4.242 4.340 0.000 0.000 0.212 11 L C 2.653 179.553 176.870 0.051 0.000 1.105 11 L CA 1.078 55.951 54.840 0.054 0.000 0.775 11 L CB -0.669 41.407 42.059 0.029 0.000 0.913 11 L HN 0.326 nan 8.230 nan 0.000 0.440 12 E N 0.062 120.283 120.200 0.035 0.000 2.106 12 E HA -0.179 4.172 4.350 0.000 0.000 0.192 12 E C 2.224 178.873 176.600 0.082 0.000 0.984 12 E CA 1.261 57.689 56.400 0.046 0.000 0.806 12 E CB -0.182 29.543 29.700 0.041 0.000 0.750 12 E HN 0.526 nan 8.360 nan 0.000 0.458 13 M N -0.034 119.623 119.600 0.095 0.000 2.132 13 M HA -0.130 4.350 4.480 0.000 0.000 0.263 13 M C 2.371 178.798 176.300 0.212 0.000 1.065 13 M CA 0.951 56.347 55.300 0.160 0.000 1.122 13 M CB -0.252 32.479 32.600 0.218 0.000 1.365 13 M HN -0.078 nan 8.290 nan 0.000 0.411 14 V N 0.520 120.563 119.914 0.215 0.000 2.343 14 V HA -0.262 3.858 4.120 0.000 0.000 0.247 14 V C 2.666 178.856 176.094 0.160 0.000 1.051 14 V CA 2.043 64.483 62.300 0.234 0.000 1.036 14 V CB -1.202 30.704 31.823 0.138 0.000 0.654 14 V HN 0.530 nan 8.190 nan 0.000 0.451 15 A N -0.062 122.805 122.820 0.079 0.000 1.940 15 A HA -0.143 4.177 4.320 0.000 0.000 0.219 15 A C 2.427 180.002 177.584 -0.015 0.000 1.176 15 A CA 2.142 54.187 52.037 0.014 0.000 0.631 15 A CB -0.753 18.248 19.000 0.002 0.000 0.814 15 A HN 0.579 nan 8.150 nan 0.000 0.446 16 A N -1.400 121.424 122.820 0.006 0.000 1.877 16 A HA -0.177 4.143 4.320 0.000 0.000 0.216 16 A C 2.005 179.541 177.584 -0.081 0.000 1.186 16 A CA 1.367 53.364 52.037 -0.066 0.000 0.620 16 A CB -0.988 17.954 19.000 -0.096 0.000 0.822 16 A HN 0.747 nan 8.150 nan 0.000 0.443 17 W N 0.410 121.692 121.300 -0.030 0.000 2.318 17 W HA -0.195 4.465 4.660 -0.000 0.000 0.313 17 W C 2.084 178.497 176.519 -0.178 0.000 1.221 17 W CA 1.298 58.631 57.345 -0.020 0.000 1.266 17 W CB -0.179 29.299 29.460 0.030 0.000 1.150 17 W HN 0.331 nan 8.180 nan 0.000 0.496 18 N N -0.208 118.494 118.700 0.004 0.000 2.459 18 N HA -0.072 4.668 4.740 0.000 0.000 0.181 18 N C 1.299 176.325 175.510 -0.807 0.000 1.046 18 N CA 0.989 53.854 53.050 -0.308 0.000 0.904 18 N CB -0.353 38.031 38.487 -0.172 0.000 0.964 18 N HN 0.272 nan 8.380 nan 0.000 0.444 19 R N -0.442 119.710 120.500 -0.580 0.000 2.317 19 R HA 0.032 4.372 4.340 0.000 0.000 0.208 19 R C -0.219 175.852 176.300 -0.381 0.000 0.914 19 R CA -0.178 55.567 56.100 -0.591 0.000 1.060 19 R CB 0.116 30.278 30.300 -0.231 0.000 1.015 19 R HN 0.227 nan 8.270 nan 0.000 0.498 20 W N 0.899 122.252 121.300 0.089 0.000 5.361 20 W HA -0.211 4.449 4.660 0.000 0.000 0.385 20 W C -0.518 175.988 176.519 -0.022 0.000 1.458 20 W CA 0.287 57.679 57.345 0.078 0.000 0.922 20 W CB -2.427 27.087 29.460 0.090 0.000 2.606 20 W HN 0.172 nan 8.180 nan 0.000 1.450 21 D N 0.895 121.296 120.400 0.002 0.000 2.477 21 D HA 0.402 5.042 4.640 0.000 0.000 0.239 21 D C 1.082 177.244 176.300 -0.230 0.000 1.102 21 D CA -0.295 53.657 54.000 -0.081 0.000 0.901 21 D CB 0.184 40.934 40.800 -0.083 0.000 1.026 21 D HN 0.048 nan 8.370 nan 0.000 0.515 22 L N 1.558 122.629 121.223 -0.253 0.000 2.141 22 L HA -0.100 4.240 4.340 0.000 0.000 0.209 22 L C 2.067 178.708 176.870 -0.383 0.000 1.094 22 L CA 0.608 55.203 54.840 -0.407 0.000 0.763 22 L CB -0.269 41.603 42.059 -0.311 0.000 0.908 22 L HN 0.291 nan 8.230 nan 0.000 0.437 23 S N 0.317 115.851 115.700 -0.277 0.000 2.399 23 S HA -0.123 4.348 4.470 0.000 0.000 0.231 23 S C 1.972 176.398 174.600 -0.291 0.000 1.022 23 S CA 1.198 59.233 58.200 -0.275 0.000 0.983 23 S CB -0.453 62.633 63.200 -0.190 0.000 0.803 23 S HN 0.616 nan 8.310 nan 0.000 0.480 24 G N 0.814 109.468 108.800 -0.243 0.000 2.559 24 G HA2 -0.011 3.949 3.960 0.000 0.000 0.216 24 G HA3 -0.011 3.949 3.960 0.000 0.000 0.216 24 G C 1.173 175.979 174.900 -0.157 0.000 1.126 24 G CA 0.346 45.331 45.100 -0.191 0.000 0.778 24 G HN 0.507 nan 8.290 nan 0.000 0.543 25 I N -0.138 120.271 120.570 -0.268 0.000 2.512 25 I HA 0.128 4.298 4.170 0.000 0.000 0.247 25 I C 2.377 178.256 176.117 -0.398 0.000 1.094 25 I CA 0.289 61.466 61.300 -0.205 0.000 1.427 25 I CB -0.102 37.674 38.000 -0.372 0.000 1.149 25 I HN 0.014 nan 8.210 nan 0.000 0.438 26 I N 1.901 122.018 120.570 -0.755 0.000 2.454 26 I HA -0.268 3.902 4.170 0.000 0.000 0.254 26 I C 2.478 178.159 176.117 -0.727 0.000 1.156 26 I CA 1.275 61.790 61.300 -1.309 0.000 1.433 26 I CB -0.390 36.947 38.000 -1.104 0.000 1.082 26 I HN 0.300 nan 8.210 nan 0.000 0.432 27 K N 0.208 120.322 120.400 -0.476 0.000 2.280 27 K HA -0.187 4.133 4.320 0.000 0.000 0.202 27 K C 1.478 177.902 176.600 -0.292 0.000 1.047 27 K CA 1.391 57.461 56.287 -0.362 0.000 0.942 27 K CB -0.373 31.889 32.500 -0.396 0.000 0.739 27 K HN 0.438 nan 8.250 nan 0.000 0.457 28 H N -0.685 118.365 119.070 -0.034 0.000 2.539 28 H HA 0.057 4.614 4.556 0.000 0.000 0.267 28 H C -0.161 175.313 175.328 0.243 0.000 0.982 28 H CA 0.001 56.122 56.048 0.122 0.000 1.146 28 H CB -0.027 29.840 29.762 0.175 0.000 1.382 28 H HN 0.186 nan 8.280 nan 0.000 0.577 29 W N 1.963 123.295 121.300 0.052 0.000 2.238 29 W HA 0.197 4.857 4.660 0.000 0.000 0.321 29 W C 1.092 177.598 176.519 -0.020 0.000 1.293 29 W CA -0.982 56.358 57.345 -0.008 0.000 1.204 29 W CB 0.340 29.794 29.460 -0.010 0.000 1.167 29 W HN -0.119 nan 8.180 nan 0.000 0.553 30 S N 4.648 120.438 115.700 0.149 0.000 2.572 30 S HA 0.111 4.581 4.470 0.000 0.000 0.279 30 S C -0.769 173.878 174.600 0.078 0.000 1.341 30 S CA -0.989 57.256 58.200 0.074 0.000 1.043 30 S CB 0.790 63.989 63.200 -0.001 0.000 0.887 30 S HN 0.295 nan 8.310 nan 0.000 0.516 31 P HA -0.028 nan 4.420 nan 0.000 0.222 31 P C 0.031 177.338 177.300 0.011 0.000 1.147 31 P CA 0.983 64.114 63.100 0.053 0.000 0.790 31 P CB 0.007 31.729 31.700 0.037 0.000 0.780 32 D N -0.461 119.926 120.400 -0.021 0.000 2.358 32 D HA 0.112 4.752 4.640 0.000 0.000 0.224 32 D C 0.917 177.136 176.300 -0.136 0.000 1.123 32 D CA -0.421 53.543 54.000 -0.059 0.000 0.833 32 D CB 0.016 40.791 40.800 -0.041 0.000 0.946 32 D HN 0.262 nan 8.370 nan 0.000 0.505 33 I N 1.353 121.810 120.570 -0.189 0.000 2.815 33 I HA -0.098 4.072 4.170 0.000 0.000 0.291 33 I C -0.512 175.295 176.117 -0.516 0.000 1.209 33 I CA 0.253 61.312 61.300 -0.402 0.000 1.431 33 I CB 0.607 38.260 38.000 -0.577 0.000 1.351 33 I HN -0.335 nan 8.210 nan 0.000 0.585 34 V N 7.557 127.086 119.914 -0.642 0.000 2.495 34 V HA 0.417 4.538 4.120 0.000 0.000 0.298 34 V C -0.306 175.144 176.094 -1.072 0.000 1.031 34 V CA -0.687 61.165 62.300 -0.746 0.000 0.871 34 V CB 1.532 32.980 31.823 -0.626 0.000 0.988 34 V HN 0.619 nan 8.190 nan 0.000 0.432 35 H N 3.961 122.570 119.070 -0.769 0.000 2.472 35 H HA 0.576 5.133 4.556 0.000 0.000 0.338 35 H C -1.513 173.393 175.328 -0.702 0.000 1.133 35 H CA -0.259 55.417 56.048 -0.620 0.000 1.216 35 H CB 1.850 31.360 29.762 -0.421 0.000 1.497 35 H HN 0.577 nan 8.280 nan 0.000 0.500 36 Y N 0.074 120.333 120.300 -0.068 0.000 2.477 36 Y HA 0.347 4.897 4.550 0.000 0.000 0.347 36 Y C 0.183 176.156 175.900 0.122 0.000 0.981 36 Y CA -0.699 57.406 58.100 0.009 0.000 1.033 36 Y CB 2.364 40.828 38.460 0.007 0.000 1.245 36 Y HN 0.456 nan 8.280 nan 0.000 0.455 37 S N 1.607 117.467 115.700 0.266 0.000 2.614 37 S HA 0.362 4.832 4.470 0.000 0.000 0.275 37 S C -0.864 173.835 174.600 0.165 0.000 1.161 37 S CA -0.673 57.651 58.200 0.207 0.000 0.969 37 S CB 0.559 63.849 63.200 0.149 0.000 1.059 37 S HN 0.826 nan 8.310 nan 0.000 0.482 38 E N 2.600 122.887 120.200 0.146 0.000 2.440 38 E HA -0.202 4.148 4.350 0.000 0.000 0.246 38 E C -0.740 175.927 176.600 0.112 0.000 1.165 38 E CA 0.718 57.182 56.400 0.106 0.000 0.726 38 E CB -1.298 28.449 29.700 0.077 0.000 1.271 38 E HN 0.802 nan 8.360 nan 0.000 0.397 39 D N -1.312 119.179 120.400 0.151 0.000 3.012 39 D HA -0.164 4.476 4.640 0.000 0.000 0.222 39 D C -0.402 175.997 176.300 0.166 0.000 1.167 39 D CA 1.177 55.263 54.000 0.144 0.000 0.854 39 D CB -1.026 39.820 40.800 0.078 0.000 1.107 39 D HN 0.387 nan 8.370 nan 0.000 0.421 40 N N 0.730 119.541 118.700 0.186 0.000 2.269 40 N HA 0.260 5.000 4.740 0.000 0.000 0.304 40 N C -0.059 175.555 175.510 0.173 0.000 1.072 40 N CA -0.469 52.675 53.050 0.156 0.000 0.802 40 N CB 1.380 39.923 38.487 0.093 0.000 1.348 40 N HN 0.051 nan 8.380 nan 0.000 0.484 41 E N 0.455 120.725 120.200 0.116 0.000 2.373 41 E HA 0.252 4.602 4.350 0.000 0.000 0.267 41 E C -0.509 176.064 176.600 -0.046 0.000 1.032 41 E CA -0.160 56.215 56.400 -0.042 0.000 0.889 41 E CB 1.131 30.775 29.700 -0.093 0.000 0.984 41 E HN 0.165 nan 8.360 nan 0.000 0.425 42 V N 2.822 122.682 119.914 -0.091 0.000 2.487 42 V HA 0.125 4.245 4.120 0.000 0.000 0.298 42 V C 0.154 176.202 176.094 -0.077 0.000 1.028 42 V CA -0.822 61.442 62.300 -0.061 0.000 0.860 42 V CB 1.649 33.441 31.823 -0.052 0.000 0.991 42 V HN 0.814 nan 8.190 nan 0.000 0.427 43 S N 3.330 118.995 115.700 -0.058 0.000 2.579 43 S HA 0.118 4.588 4.470 0.000 0.000 0.275 43 S C 1.309 175.883 174.600 -0.044 0.000 1.345 43 S CA 0.173 58.350 58.200 -0.039 0.000 1.031 43 S CB 1.151 64.337 63.200 -0.024 0.000 0.892 43 S HN 0.647 nan 8.310 nan 0.000 0.529 44 S N 2.082 117.793 115.700 0.019 0.000 2.370 44 S HA -0.114 4.356 4.470 0.000 0.000 0.226 44 S C 2.332 176.970 174.600 0.063 0.000 1.033 44 S CA 1.269 59.499 58.200 0.051 0.000 1.011 44 S CB -1.130 62.181 63.200 0.186 0.000 0.852 44 S HN 0.940 nan 8.310 nan 0.000 0.457 45 A N 1.907 124.756 122.820 0.049 0.000 1.892 45 A HA -0.215 4.105 4.320 0.000 0.000 0.218 45 A C 1.832 179.428 177.584 0.019 0.000 1.188 45 A CA 2.055 54.115 52.037 0.039 0.000 0.631 45 A CB -0.800 18.214 19.000 0.023 0.000 0.822 45 A HN 0.391 nan 8.150 nan 0.000 0.447 46 D N -1.326 119.069 120.400 -0.008 0.000 2.144 46 D HA -0.100 4.540 4.640 0.000 0.000 0.200 46 D C 1.819 178.104 176.300 -0.025 0.000 0.978 46 D CA 1.506 55.497 54.000 -0.016 0.000 0.833 46 D CB -0.341 40.443 40.800 -0.026 0.000 0.961 46 D HN 0.386 nan 8.370 nan 0.000 0.470 47 M N 0.396 119.941 119.600 -0.092 0.000 2.086 47 M HA -0.119 4.361 4.480 0.000 0.000 0.261 47 M C 1.889 178.216 176.300 0.045 0.000 1.067 47 M CA 1.179 56.402 55.300 -0.129 0.000 1.116 47 M CB -0.398 31.876 32.600 -0.544 0.000 1.348 47 M HN -0.150 nan 8.290 nan 0.000 0.407 48 V N 0.229 120.202 119.914 0.098 0.000 2.343 48 V HA -0.315 3.805 4.120 0.000 0.000 0.247 48 V C 2.247 178.386 176.094 0.075 0.000 1.051 48 V CA 1.987 64.348 62.300 0.101 0.000 1.036 48 V CB -0.874 30.990 31.823 0.068 0.000 0.654 48 V HN 0.489 nan 8.190 nan 0.000 0.451 49 K N -0.189 120.245 120.400 0.057 0.000 2.063 49 K HA -0.153 4.167 4.320 0.000 0.000 0.208 49 K C 2.090 178.743 176.600 0.088 0.000 1.048 49 K CA 1.453 57.774 56.287 0.056 0.000 0.928 49 K CB -0.329 32.191 32.500 0.034 0.000 0.713 49 K HN 0.358 nan 8.250 nan 0.000 0.442 50 L N 0.299 121.581 121.223 0.098 0.000 2.093 50 L HA -0.147 4.193 4.340 0.000 0.000 0.208 50 L C 2.455 179.460 176.870 0.226 0.000 1.085 50 L CA 1.036 55.962 54.840 0.143 0.000 0.755 50 L CB -0.251 41.877 42.059 0.115 0.000 0.904 50 L HN 0.236 nan 8.230 nan 0.000 0.435 51 M N -0.800 118.948 119.600 0.246 0.000 2.077 51 M HA -0.199 4.281 4.480 0.000 0.000 0.261 51 M C 2.177 178.658 176.300 0.302 0.000 1.070 51 M CA 1.751 57.276 55.300 0.374 0.000 1.125 51 M CB -0.400 32.378 32.600 0.297 0.000 1.339 51 M HN 0.157 nan 8.290 nan 0.000 0.409 52 E N 0.178 120.482 120.200 0.173 0.000 2.051 52 E HA -0.151 4.199 4.350 0.000 0.000 0.192 52 E C 2.170 178.861 176.600 0.151 0.000 0.991 52 E CA 1.284 57.761 56.400 0.129 0.000 0.799 52 E CB -0.432 29.309 29.700 0.069 0.000 0.748 52 E HN 0.643 nan 8.360 nan 0.000 0.449 53 G N 1.028 109.924 108.800 0.159 0.000 2.446 53 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 53 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 53 G C 1.610 176.655 174.900 0.242 0.000 1.168 53 G CA 0.890 46.094 45.100 0.174 0.000 0.771 53 G HN 0.386 nan 8.290 nan 0.000 0.551 54 G N 0.530 109.517 108.800 0.311 0.000 2.418 54 G HA2 -0.154 3.806 3.960 0.000 0.000 0.217 54 G HA3 -0.154 3.806 3.960 0.000 0.000 0.217 54 G C 1.750 176.838 174.900 0.314 0.000 1.158 54 G CA 0.629 45.929 45.100 0.334 0.000 0.771 54 G HN 0.386 nan 8.290 nan 0.000 0.545 55 L N -0.065 121.354 121.223 0.326 0.000 2.083 55 L HA -0.026 4.314 4.340 0.000 0.000 0.209 55 L C 2.878 179.825 176.870 0.128 0.000 1.083 55 L CA 1.658 56.674 54.840 0.293 0.000 0.752 55 L CB -0.262 41.980 42.059 0.305 0.000 0.899 55 L HN 0.284 nan 8.230 nan 0.000 0.433 56 K N -0.290 120.161 120.400 0.086 0.000 2.057 56 K HA -0.163 4.157 4.320 0.000 0.000 0.206 56 K C 2.006 178.563 176.600 -0.072 0.000 1.050 56 K CA 1.326 57.618 56.287 0.009 0.000 0.935 56 K CB -0.051 32.464 32.500 0.023 0.000 0.715 56 K HN 0.321 nan 8.250 nan 0.000 0.439 57 A N 0.145 122.881 122.820 -0.140 0.000 1.969 57 A HA -0.025 4.295 4.320 0.000 0.000 0.218 57 A C 0.437 177.575 177.584 -0.743 0.000 1.169 57 A CA 0.930 52.682 52.037 -0.475 0.000 0.635 57 A CB -0.102 18.476 19.000 -0.704 0.000 0.810 57 A HN 0.287 nan 8.150 nan 0.000 0.445 58 F N -0.688 119.266 119.950 0.008 0.000 2.531 58 F HA 0.326 4.853 4.527 0.000 0.000 0.333 58 F C -1.917 173.881 175.800 -0.004 0.000 1.292 58 F CA -2.261 55.754 58.000 0.024 0.000 1.184 58 F CB 1.303 40.345 39.000 0.070 0.000 1.426 58 F HN 0.056 nan 8.300 nan 0.000 0.559 59 P HA -0.089 nan 4.420 nan 0.000 0.233 59 P C 0.415 177.398 177.300 -0.529 0.000 1.167 59 P CA 1.122 64.089 63.100 -0.221 0.000 0.770 59 P CB 0.229 31.789 31.700 -0.233 0.000 0.837 60 D N -0.713 119.559 120.400 -0.215 0.000 2.462 60 D HA 0.059 4.699 4.640 0.000 0.000 0.221 60 D C 0.740 177.218 176.300 0.296 0.000 1.173 60 D CA -0.619 53.317 54.000 -0.106 0.000 0.831 60 D CB -1.049 39.734 40.800 -0.028 0.000 1.001 60 D HN 0.069 nan 8.370 nan 0.000 0.499 61 L N -0.848 120.573 121.223 0.330 0.000 2.506 61 L HA 0.347 4.687 4.340 0.000 0.000 0.281 61 L C -0.125 176.931 176.870 0.309 0.000 1.228 61 L CA 0.438 55.427 54.840 0.248 0.000 0.850 61 L CB 0.278 42.445 42.059 0.180 0.000 1.110 61 L HN -0.146 nan 8.230 nan 0.000 0.496 62 Q N 2.769 122.594 119.800 0.041 0.000 2.359 62 Q HA 0.580 4.920 4.340 0.000 0.000 0.274 62 Q C -1.492 174.416 176.000 -0.153 0.000 1.074 62 Q CA -0.671 55.126 55.803 -0.010 0.000 0.810 62 Q CB 2.526 31.267 28.738 0.006 0.000 1.342 62 Q HN 0.608 nan 8.270 nan 0.000 0.427 63 L N 1.490 122.636 121.223 -0.129 0.000 2.282 63 L HA 0.386 4.727 4.340 0.000 0.000 0.288 63 L C 0.174 176.978 176.870 -0.109 0.000 1.033 63 L CA -0.029 54.709 54.840 -0.169 0.000 0.807 63 L CB 1.321 43.298 42.059 -0.135 0.000 1.209 63 L HN 0.544 nan 8.230 nan 0.000 0.423 64 E N 2.674 122.802 120.200 -0.121 0.000 2.145 64 E HA 0.409 4.759 4.350 0.000 0.000 0.270 64 E C -1.333 175.236 176.600 -0.052 0.000 0.906 64 E CA -0.696 55.661 56.400 -0.073 0.000 0.761 64 E CB 1.496 31.154 29.700 -0.071 0.000 1.116 64 E HN 0.346 nan 8.360 nan 0.000 0.408 65 V N 6.686 126.585 119.914 -0.025 0.000 2.405 65 V HA 0.049 4.169 4.120 0.000 0.000 0.264 65 V C 1.053 177.144 176.094 -0.004 0.000 1.048 65 V CA -0.212 62.084 62.300 -0.006 0.000 0.966 65 V CB 0.858 32.687 31.823 0.010 0.000 1.015 65 V HN 0.668 nan 8.190 nan 0.000 0.477 66 K N 2.296 122.696 120.400 -0.000 0.000 2.186 66 K HA 0.157 4.477 4.320 0.000 0.000 0.202 66 K C 0.805 177.406 176.600 0.003 0.000 1.052 66 K CA 0.548 56.836 56.287 0.001 0.000 0.965 66 K CB 0.398 32.902 32.500 0.007 0.000 0.746 66 K HN 0.602 nan 8.250 nan 0.000 0.457 67 S N -0.453 115.252 115.700 0.008 0.000 2.537 67 S HA 0.609 5.079 4.470 0.000 0.000 0.271 67 S C -1.751 172.859 174.600 0.017 0.000 1.148 67 S CA -0.851 57.354 58.200 0.008 0.000 0.868 67 S CB 1.150 64.353 63.200 0.005 0.000 1.115 67 S HN 0.154 nan 8.310 nan 0.000 0.461 68 I N 4.276 124.856 120.570 0.016 0.000 2.686 68 I HA 0.703 4.873 4.170 0.000 0.000 0.295 68 I C -1.264 174.864 176.117 0.018 0.000 1.114 68 I CA -0.808 60.507 61.300 0.025 0.000 1.038 68 I CB 1.864 39.881 38.000 0.028 0.000 1.238 68 I HN 0.897 nan 8.210 nan 0.000 0.420 69 M N 6.812 126.426 119.600 0.023 0.000 2.484 69 M HA 0.811 5.291 4.480 0.000 0.000 0.289 69 M C -2.035 174.279 176.300 0.024 0.000 1.206 69 M CA -0.422 54.887 55.300 0.015 0.000 0.892 69 M CB 2.240 34.844 32.600 0.007 0.000 1.712 69 M HN 0.709 nan 8.290 nan 0.000 0.462 70 A N 2.985 125.814 122.820 0.014 0.000 2.486 70 A HA 0.827 5.147 4.320 0.000 0.000 0.300 70 A C -1.627 175.962 177.584 0.010 0.000 1.048 70 A CA -0.466 51.583 52.037 0.020 0.000 0.696 70 A CB 2.002 21.007 19.000 0.008 0.000 1.278 70 A HN 0.865 nan 8.150 nan 0.000 0.405 71 E N 1.190 121.400 120.200 0.017 0.000 2.352 71 E HA 0.433 4.783 4.350 0.000 0.000 0.280 71 E C -0.274 176.338 176.600 0.021 0.000 0.930 71 E CA -0.542 55.863 56.400 0.008 0.000 0.765 71 E CB 0.990 30.689 29.700 -0.003 0.000 1.219 71 E HN 0.691 nan 8.360 nan 0.000 0.434 72 E N 1.374 121.584 120.200 0.016 0.000 3.425 72 E HA -0.286 4.064 4.350 0.000 0.000 0.407 72 E C 0.268 176.897 176.600 0.048 0.000 1.572 72 E CA 2.155 58.571 56.400 0.027 0.000 1.556 72 E CB -0.903 28.813 29.700 0.027 0.000 1.586 72 E HN 0.876 nan 8.360 nan 0.000 0.451 73 D N 1.781 122.231 120.400 0.083 0.000 2.388 73 D HA 0.142 4.782 4.640 0.000 0.000 0.221 73 D C 0.383 176.823 176.300 0.233 0.000 1.133 73 D CA 0.188 54.271 54.000 0.139 0.000 0.831 73 D CB 0.017 40.908 40.800 0.153 0.000 0.962 73 D HN 0.104 nan 8.370 nan 0.000 0.502 74 R N -0.402 120.205 120.500 0.179 0.000 2.778 74 R HA 0.757 5.097 4.340 0.000 0.000 0.277 74 R C -1.089 175.321 176.300 0.184 0.000 0.977 74 R CA -1.035 55.197 56.100 0.219 0.000 0.950 74 R CB 2.692 33.072 30.300 0.132 0.000 1.165 74 R HN -0.132 nan 8.270 nan 0.000 0.474 75 V N 0.745 120.799 119.914 0.233 0.000 2.841 75 V HA 0.725 4.845 4.120 0.000 0.000 0.310 75 V C -0.906 175.274 176.094 0.144 0.000 1.090 75 V CA -0.890 61.514 62.300 0.174 0.000 0.930 75 V CB 1.965 33.922 31.823 0.223 0.000 1.014 75 V HN 0.932 nan 8.190 nan 0.000 0.425 76 A N 4.466 127.340 122.820 0.089 0.000 2.371 76 A HA 0.987 5.307 4.320 0.000 0.000 0.311 76 A C -1.530 176.092 177.584 0.063 0.000 1.068 76 A CA -0.477 51.600 52.037 0.066 0.000 0.744 76 A CB 1.352 20.368 19.000 0.026 0.000 1.239 76 A HN 0.701 nan 8.150 nan 0.000 0.435 77 L N 1.554 122.819 121.223 0.069 0.000 2.381 77 L HA 0.598 4.938 4.340 0.000 0.000 0.274 77 L C 0.225 177.127 176.870 0.052 0.000 0.988 77 L CA -0.254 54.624 54.840 0.063 0.000 0.824 77 L CB 1.957 44.068 42.059 0.086 0.000 1.263 77 L HN 0.804 nan 8.230 nan 0.000 0.410 78 R N 3.699 124.221 120.500 0.037 0.000 2.207 78 R HA 0.746 5.086 4.340 0.000 0.000 0.334 78 R C -1.230 175.086 176.300 0.027 0.000 1.013 78 R CA -0.211 55.910 56.100 0.035 0.000 0.858 78 R CB 0.508 30.822 30.300 0.023 0.000 1.094 78 R HN 0.658 nan 8.270 nan 0.000 0.457 79 I N 2.933 123.517 120.570 0.024 0.000 2.545 79 I HA 0.267 4.437 4.170 0.000 0.000 0.292 79 I C -0.418 175.665 176.117 -0.057 0.000 1.040 79 I CA -0.742 60.544 61.300 -0.024 0.000 1.068 79 I CB 2.674 40.646 38.000 -0.046 0.000 1.251 79 I HN 0.555 nan 8.210 nan 0.000 0.424 80 T N 5.186 119.675 114.554 -0.107 0.000 2.771 80 T HA 0.493 4.843 4.350 0.000 0.000 0.281 80 T C -0.295 174.153 174.700 -0.420 0.000 0.982 80 T CA -0.449 61.512 62.100 -0.231 0.000 0.978 80 T CB 1.510 70.321 68.868 -0.095 0.000 0.930 80 T HN 0.162 nan 8.240 nan 0.000 0.447 81 V N 4.230 123.688 119.914 -0.760 0.000 2.483 81 V HA 0.693 4.813 4.120 0.000 0.000 0.295 81 V C 0.481 176.024 176.094 -0.919 0.000 1.035 81 V CA -0.829 60.883 62.300 -0.980 0.000 0.896 81 V CB 1.588 32.359 31.823 -1.753 0.000 0.986 81 V HN 1.091 nan 8.190 nan 0.000 0.447 82 T N 1.381 115.578 114.554 -0.596 0.000 2.876 82 T HA 0.949 5.299 4.350 0.000 0.000 0.289 82 T C -0.484 174.050 174.700 -0.277 0.000 1.014 82 T CA -0.279 61.583 62.100 -0.397 0.000 0.986 82 T CB 2.193 70.932 68.868 -0.216 0.000 1.021 82 T HN 1.329 nan 8.240 nan 0.000 0.458 83 A N 1.533 124.255 122.820 -0.164 0.000 2.536 83 A HA 0.827 5.147 4.320 0.000 0.000 0.293 83 A C -0.600 177.048 177.584 0.107 0.000 1.119 83 A CA -1.038 51.003 52.037 0.006 0.000 0.654 83 A CB 0.952 19.986 19.000 0.058 0.000 1.291 83 A HN 0.896 nan 8.150 nan 0.000 0.439 84 T N 0.672 115.341 114.554 0.191 0.000 2.855 84 T HA 0.446 4.796 4.350 0.000 0.000 0.281 84 T C -0.357 174.566 174.700 0.372 0.000 1.007 84 T CA -0.114 62.114 62.100 0.214 0.000 1.009 84 T CB 0.759 69.695 68.868 0.114 0.000 0.983 84 T HN 0.597 nan 8.240 nan 0.000 0.455 85 H N 2.449 121.656 119.070 0.228 0.000 3.004 85 H HA 0.166 4.722 4.556 0.000 0.000 0.267 85 H C 0.534 175.852 175.328 -0.017 0.000 1.165 85 H CA -0.176 55.958 56.048 0.143 0.000 1.450 85 H CB 0.493 30.366 29.762 0.185 0.000 1.488 85 H HN 0.554 nan 8.280 nan 0.000 0.478 86 Q N 2.976 122.717 119.800 -0.098 0.000 2.316 86 Q HA 0.268 4.608 4.340 0.000 0.000 0.235 86 Q C 0.221 176.089 176.000 -0.220 0.000 0.863 86 Q CA 0.307 56.015 55.803 -0.159 0.000 0.939 86 Q CB 1.480 30.162 28.738 -0.092 0.000 1.108 86 Q HN 0.764 nan 8.270 nan 0.000 0.522 87 G N -0.415 108.235 108.800 -0.251 0.000 2.619 87 G HA2 0.306 4.266 3.960 0.000 0.000 0.296 87 G HA3 0.306 4.266 3.960 0.000 0.000 0.296 87 G C -1.398 173.444 174.900 -0.096 0.000 1.334 87 G CA -0.590 44.405 45.100 -0.175 0.000 0.934 87 G HN -0.026 nan 8.290 nan 0.000 0.476 88 E N 0.180 120.361 120.200 -0.030 0.000 2.558 88 E HA 0.039 4.389 4.350 0.000 0.000 0.255 88 E C -1.628 175.089 176.600 0.195 0.000 0.968 88 E CA 0.305 56.748 56.400 0.072 0.000 0.939 88 E CB 0.390 30.102 29.700 0.020 0.000 0.921 88 E HN 0.180 nan 8.360 nan 0.000 0.477 89 F N 5.139 125.138 119.950 0.081 0.000 2.573 89 F HA 0.231 4.758 4.527 -0.000 0.000 0.316 89 F C 0.247 176.045 175.800 -0.003 0.000 1.148 89 F CA -0.587 57.405 58.000 -0.013 0.000 0.940 89 F CB 0.840 39.757 39.000 -0.138 0.000 1.214 89 F HN 0.623 nan 8.300 nan 0.000 0.448 90 M N 5.172 124.452 119.600 -0.533 0.000 2.333 90 M HA -0.242 4.238 4.480 0.000 0.000 0.199 90 M C 1.114 177.336 176.300 -0.130 0.000 0.376 90 M CA 1.338 56.425 55.300 -0.356 0.000 0.440 90 M CB -1.937 30.451 32.600 -0.352 0.000 1.506 90 M HN 1.223 nan 8.290 nan 0.000 0.889 91 G N -1.508 107.245 108.800 -0.078 0.000 2.184 91 G HA2 -0.250 3.711 3.960 0.000 0.000 0.264 91 G HA3 -0.250 3.711 3.960 0.000 0.000 0.264 91 G C -0.025 174.889 174.900 0.023 0.000 0.975 91 G CA 0.129 45.213 45.100 -0.025 0.000 0.642 91 G HN 0.582 nan 8.290 nan 0.000 0.536 92 V N 1.449 121.407 119.914 0.074 0.000 2.383 92 V HA 0.513 4.633 4.120 0.000 0.000 0.275 92 V C 0.701 176.902 176.094 0.178 0.000 1.036 92 V CA -0.675 61.707 62.300 0.136 0.000 0.889 92 V CB 1.593 33.531 31.823 0.191 0.000 0.985 92 V HN 0.351 nan 8.190 nan 0.000 0.459 93 Q N 6.844 126.693 119.800 0.082 0.000 2.392 93 Q HA 0.238 4.578 4.340 0.000 0.000 0.262 93 Q C -2.189 173.733 176.000 -0.130 0.000 1.003 93 Q CA -1.092 54.705 55.803 -0.010 0.000 0.888 93 Q CB 0.288 29.012 28.738 -0.024 0.000 1.260 93 Q HN 0.481 nan 8.270 nan 0.000 0.435 94 P HA -0.002 nan 4.420 nan 0.000 0.269 94 P C -0.255 176.845 177.300 -0.333 0.000 1.209 94 P CA 0.146 62.797 63.100 -0.750 0.000 0.776 94 P CB 0.849 32.242 31.700 -0.512 0.000 0.876 95 T N -3.299 111.111 114.554 -0.241 0.000 3.016 95 T HA 0.331 4.681 4.350 0.000 0.000 0.271 95 T C 1.257 175.955 174.700 -0.002 0.000 0.968 95 T CA 0.518 62.596 62.100 -0.038 0.000 0.891 95 T CB -0.486 68.424 68.868 0.070 0.000 1.149 95 T HN 0.598 nan 8.240 nan 0.000 0.524 96 G N 2.427 111.224 108.800 -0.006 0.000 2.184 96 G HA2 -0.314 3.646 3.960 0.000 0.000 0.264 96 G HA3 -0.314 3.646 3.960 0.000 0.000 0.264 96 G C 0.005 174.951 174.900 0.076 0.000 0.975 96 G CA 0.422 45.540 45.100 0.029 0.000 0.642 96 G HN 1.092 nan 8.290 nan 0.000 0.536 97 Q N 0.368 120.238 119.800 0.117 0.000 2.340 97 Q HA 0.603 4.943 4.340 0.000 0.000 0.249 97 Q C 0.192 176.274 176.000 0.137 0.000 0.957 97 Q CA -0.736 55.137 55.803 0.117 0.000 0.882 97 Q CB 1.047 29.859 28.738 0.124 0.000 1.235 97 Q HN 0.207 nan 8.270 nan 0.000 0.439 98 R N 1.477 122.033 120.500 0.094 0.000 2.491 98 R HA 0.268 4.608 4.340 0.000 0.000 0.283 98 R C -0.037 176.307 176.300 0.074 0.000 1.072 98 R CA -0.079 56.068 56.100 0.077 0.000 1.048 98 R CB 0.798 31.123 30.300 0.042 0.000 0.983 98 R HN 0.661 nan 8.270 nan 0.000 0.450 99 V N -1.430 118.520 119.914 0.058 0.000 3.102 99 V HA 0.866 4.986 4.120 0.000 0.000 0.312 99 V C -0.312 175.750 176.094 -0.053 0.000 1.135 99 V CA -0.872 61.450 62.300 0.037 0.000 1.022 99 V CB 2.316 34.180 31.823 0.067 0.000 1.056 99 V HN 0.899 nan 8.190 nan 0.000 0.436 100 S N 0.673 116.353 115.700 -0.034 0.000 2.570 100 S HA 0.939 5.409 4.470 0.000 0.000 0.270 100 S C -1.309 173.260 174.600 -0.052 0.000 1.149 100 S CA -0.343 57.730 58.200 -0.212 0.000 0.837 100 S CB 1.787 64.842 63.200 -0.242 0.000 1.124 100 S HN 2.277 nan 8.310 nan 0.000 0.465 101 W N -0.220 120.790 121.300 -0.483 0.000 2.923 101 W HA 0.783 5.443 4.660 -0.000 0.000 0.373 101 W C -1.700 174.404 176.519 -0.692 0.000 1.205 101 W CA -0.859 56.198 57.345 -0.480 0.000 1.180 101 W CB 0.451 29.754 29.460 -0.262 0.000 1.477 101 W HN 0.806 nan 8.180 nan 0.000 0.581 102 H N 2.303 121.474 119.070 0.169 0.000 2.768 102 H HA 0.722 5.278 4.556 0.000 0.000 0.371 102 H C -0.549 174.859 175.328 0.132 0.000 1.151 102 H CA -0.803 55.273 56.048 0.047 0.000 1.165 102 H CB 2.331 32.109 29.762 0.027 0.000 1.722 102 H HN 0.594 nan 8.280 nan 0.000 0.543 103 L N -0.582 120.748 121.223 0.179 0.000 2.568 103 L HA 0.616 4.957 4.340 0.000 0.000 0.257 103 L C -1.379 175.555 176.870 0.107 0.000 1.024 103 L CA -1.056 53.879 54.840 0.158 0.000 0.854 103 L CB 1.141 43.309 42.059 0.182 0.000 1.460 103 L HN 0.359 nan 8.230 nan 0.000 0.409 104 V N 0.862 120.837 119.914 0.101 0.000 2.487 104 V HA 0.537 4.657 4.120 0.000 0.000 0.298 104 V C -0.199 175.948 176.094 0.088 0.000 1.028 104 V CA -0.379 61.967 62.300 0.077 0.000 0.860 104 V CB 1.820 33.674 31.823 0.052 0.000 0.991 104 V HN 0.834 nan 8.190 nan 0.000 0.427 105 E N 3.251 123.500 120.200 0.082 0.000 2.166 105 E HA 0.512 4.862 4.350 0.000 0.000 0.275 105 E C -0.782 175.827 176.600 0.016 0.000 0.941 105 E CA -0.509 55.916 56.400 0.042 0.000 0.784 105 E CB 2.700 32.485 29.700 0.141 0.000 1.115 105 E HN 0.717 nan 8.360 nan 0.000 0.399 106 E N 4.137 124.324 120.200 -0.023 0.000 2.210 106 E HA 0.404 4.754 4.350 0.000 0.000 0.266 106 E C -1.387 175.319 176.600 0.177 0.000 0.883 106 E CA -0.526 55.943 56.400 0.115 0.000 0.761 106 E CB 0.998 30.778 29.700 0.132 0.000 1.156 106 E HN 0.383 nan 8.360 nan 0.000 0.412 107 L N 3.874 125.219 121.223 0.204 0.000 2.381 107 L HA 0.610 4.950 4.340 0.000 0.000 0.268 107 L C -0.227 176.776 176.870 0.221 0.000 0.997 107 L CA -0.950 53.963 54.840 0.122 0.000 0.818 107 L CB 2.171 44.248 42.059 0.030 0.000 1.310 107 L HN 0.480 nan 8.230 nan 0.000 0.416 108 R N 1.655 122.224 120.500 0.115 0.000 2.562 108 R HA 0.641 4.981 4.340 0.000 0.000 0.298 108 R C -1.661 174.621 176.300 -0.030 0.000 0.961 108 R CA -0.464 55.750 56.100 0.190 0.000 0.881 108 R CB 1.437 31.913 30.300 0.294 0.000 1.159 108 R HN 0.337 nan 8.270 nan 0.000 0.450 109 F N 2.792 122.796 119.950 0.091 0.000 2.480 109 F HA 0.518 5.045 4.527 -0.000 0.000 0.329 109 F C -0.320 175.516 175.800 0.059 0.000 1.091 109 F CA -0.689 57.353 58.000 0.070 0.000 0.972 109 F CB 2.220 41.259 39.000 0.065 0.000 1.150 109 F HN 0.064 nan 8.300 nan 0.000 0.467 110 V N 2.072 122.118 119.914 0.220 0.000 2.623 110 V HA 0.274 4.394 4.120 0.000 0.000 0.304 110 V C -0.895 175.291 176.094 0.154 0.000 1.054 110 V CA -1.225 61.168 62.300 0.154 0.000 0.882 110 V CB 1.662 33.539 31.823 0.090 0.000 1.002 110 V HN 0.797 nan 8.190 nan 0.000 0.424 111 D N 3.922 124.400 120.400 0.130 0.000 2.708 111 D HA -0.192 4.448 4.640 0.000 0.000 0.236 111 D C 1.317 177.704 176.300 0.146 0.000 1.146 111 D CA 1.828 55.894 54.000 0.110 0.000 0.662 111 D CB -1.051 39.799 40.800 0.083 0.000 1.059 111 D HN 1.537 nan 8.370 nan 0.000 0.428 112 G N -1.241 107.680 108.800 0.202 0.000 2.184 112 G HA2 -0.344 3.616 3.960 0.000 0.000 0.264 112 G HA3 -0.344 3.616 3.960 0.000 0.000 0.264 112 G C 0.267 175.412 174.900 0.408 0.000 0.975 112 G CA 0.762 46.014 45.100 0.255 0.000 0.642 112 G HN 0.383 nan 8.290 nan 0.000 0.536 113 K N 0.073 120.682 120.400 0.349 0.000 2.318 113 K HA 0.617 4.937 4.320 0.000 0.000 0.249 113 K C 0.117 176.736 176.600 0.033 0.000 0.942 113 K CA -0.819 55.608 56.287 0.234 0.000 0.808 113 K CB 2.549 35.141 32.500 0.154 0.000 1.189 113 K HN 0.088 nan 8.250 nan 0.000 0.428 114 V N 3.091 122.924 119.914 -0.136 0.000 2.439 114 V HA 0.012 4.132 4.120 0.000 0.000 0.271 114 V C 1.419 177.359 176.094 -0.258 0.000 1.040 114 V CA -0.146 61.914 62.300 -0.400 0.000 1.002 114 V CB 0.630 32.251 31.823 -0.336 0.000 1.000 114 V HN 0.683 nan 8.190 nan 0.000 0.477 115 V N 1.259 121.022 119.914 -0.252 0.000 3.523 115 V HA 0.422 4.542 4.120 0.000 0.000 0.255 115 V C 0.553 176.454 176.094 -0.321 0.000 1.226 115 V CA 0.442 62.612 62.300 -0.216 0.000 1.092 115 V CB -0.079 31.686 31.823 -0.096 0.000 0.817 115 V HN 0.802 nan 8.190 nan 0.000 0.458 116 E N 0.250 120.224 120.200 -0.378 0.000 2.331 116 E HA 0.500 4.850 4.350 0.000 0.000 0.275 116 E C -1.623 174.583 176.600 -0.658 0.000 0.895 116 E CA -0.552 55.489 56.400 -0.597 0.000 0.753 116 E CB 2.220 31.521 29.700 -0.665 0.000 1.216 116 E HN 0.427 nan 8.360 nan 0.000 0.434 117 H N 3.281 121.852 119.070 -0.832 0.000 2.782 117 H HA 0.281 4.837 4.556 0.000 0.000 0.347 117 H C -1.572 173.579 175.328 -0.295 0.000 1.038 117 H CA -0.504 55.284 56.048 -0.432 0.000 1.255 117 H CB 0.971 30.550 29.762 -0.305 0.000 1.623 117 H HN 0.565 nan 8.280 nan 0.000 0.525 118 W N 4.324 125.545 121.300 -0.132 0.000 2.702 118 W HA 0.240 4.900 4.660 -0.000 0.000 0.331 118 W C -0.695 175.767 176.519 -0.094 0.000 1.049 118 W CA -0.644 56.720 57.345 0.032 0.000 1.230 118 W CB 2.001 31.459 29.460 -0.004 0.000 1.408 118 W HN 0.648 nan 8.180 nan 0.000 0.492 119 D N -0.250 120.328 120.400 0.296 0.000 2.527 119 D HA 0.573 5.213 4.640 0.000 0.000 0.233 119 D C -1.554 174.860 176.300 0.189 0.000 1.063 119 D CA -0.688 53.447 54.000 0.224 0.000 0.880 119 D CB 2.267 43.247 40.800 0.300 0.000 1.457 119 D HN -0.036 nan 8.370 nan 0.000 0.475 120 V N 1.764 121.764 119.914 0.145 0.000 2.447 120 V HA 0.380 4.500 4.120 0.000 0.000 0.292 120 V C -0.524 175.644 176.094 0.123 0.000 1.021 120 V CA -0.580 61.790 62.300 0.115 0.000 0.850 120 V CB 1.055 32.925 31.823 0.079 0.000 1.005 120 V HN 0.586 nan 8.190 nan 0.000 0.426 121 I N 4.185 124.828 120.570 0.121 0.000 2.389 121 I HA 0.431 4.601 4.170 0.000 0.000 0.288 121 I C -0.252 175.936 176.117 0.117 0.000 0.999 121 I CA -0.538 60.844 61.300 0.138 0.000 1.129 121 I CB 1.920 39.991 38.000 0.119 0.000 1.288 121 I HN 0.512 nan 8.210 nan 0.000 0.444 122 N N 7.537 126.334 118.700 0.161 0.000 2.527 122 N HA 0.271 5.011 4.740 0.000 0.000 0.236 122 N C 0.126 175.738 175.510 0.169 0.000 0.999 122 N CA -0.378 52.762 53.050 0.150 0.000 0.935 122 N CB 0.785 39.373 38.487 0.170 0.000 1.132 122 N HN 0.479 nan 8.380 nan 0.000 0.511 123 M N 1.979 121.622 119.600 0.071 0.000 2.431 123 M HA 0.132 4.612 4.480 0.000 0.000 0.237 123 M C 1.652 177.979 176.300 0.044 0.000 1.130 123 M CA 0.036 55.339 55.300 0.004 0.000 1.002 123 M CB -0.559 31.975 32.600 -0.109 0.000 1.524 123 M HN 0.590 nan 8.290 nan 0.000 0.482 124 R N 1.704 122.251 120.500 0.078 0.000 2.112 124 R HA -0.181 4.159 4.340 0.000 0.000 0.242 124 R C -0.905 175.440 176.300 0.075 0.000 1.137 124 R CA 2.041 58.181 56.100 0.068 0.000 0.944 124 R CB -1.172 29.170 30.300 0.070 0.000 0.857 124 R HN 0.178 nan 8.270 nan 0.000 0.435 125 P HA -0.137 nan 4.420 nan 0.000 0.217 125 P C 1.307 178.653 177.300 0.076 0.000 1.150 125 P CA 0.855 64.015 63.100 0.101 0.000 0.832 125 P CB -0.120 31.663 31.700 0.139 0.000 0.787 126 L N -0.851 120.414 121.223 0.069 0.000 2.027 126 L HA -0.082 4.258 4.340 0.000 0.000 0.206 126 L C 2.206 179.091 176.870 0.024 0.000 1.074 126 L CA 1.672 56.528 54.840 0.027 0.000 0.745 126 L CB -1.408 40.604 42.059 -0.078 0.000 0.898 126 L HN -0.166 nan 8.230 nan 0.000 0.433 127 L N -1.565 119.671 121.223 0.022 0.000 2.079 127 L HA -0.234 4.106 4.340 0.000 0.000 0.210 127 L C 2.445 179.336 176.870 0.034 0.000 1.081 127 L CA 1.060 55.915 54.840 0.025 0.000 0.752 127 L CB -0.742 41.327 42.059 0.017 0.000 0.896 127 L HN 0.144 nan 8.230 nan 0.000 0.433 128 V N -0.533 119.405 119.914 0.039 0.000 2.295 128 V HA -0.233 3.887 4.120 0.000 0.000 0.246 128 V C 2.697 178.819 176.094 0.046 0.000 1.049 128 V CA 1.533 63.857 62.300 0.041 0.000 1.024 128 V CB -0.553 31.296 31.823 0.043 0.000 0.648 128 V HN 0.404 nan 8.190 nan 0.000 0.447 129 R N -0.048 120.484 120.500 0.052 0.000 2.120 129 R HA -0.014 4.326 4.340 0.000 0.000 0.234 129 R C 1.906 178.250 176.300 0.072 0.000 1.123 129 R CA 1.136 57.274 56.100 0.063 0.000 0.975 129 R CB -0.718 29.623 30.300 0.069 0.000 0.866 129 R HN 0.450 nan 8.270 nan 0.000 0.446 130 L N -0.154 121.107 121.223 0.062 0.000 2.612 130 L HA 0.156 4.496 4.340 0.000 0.000 0.230 130 L C 0.931 177.839 176.870 0.064 0.000 1.140 130 L CA 0.491 55.375 54.840 0.072 0.000 0.896 130 L CB -0.263 41.832 42.059 0.060 0.000 1.065 130 L HN 0.345 nan 8.230 nan 0.000 0.447 131 G N 0.349 109.180 108.800 0.052 0.000 2.153 131 G HA2 -0.278 3.683 3.960 0.000 0.000 0.252 131 G HA3 -0.278 3.683 3.960 0.000 0.000 0.252 131 G C 1.068 175.986 174.900 0.031 0.000 0.994 131 G CA 0.286 45.411 45.100 0.041 0.000 0.698 131 G HN 0.247 nan 8.290 nan 0.000 0.521 132 K N -0.808 119.608 120.400 0.028 0.000 2.186 132 K HA 0.301 4.621 4.320 0.000 0.000 0.202 132 K C 1.317 177.927 176.600 0.016 0.000 1.052 132 K CA 0.702 56.999 56.287 0.017 0.000 0.965 132 K CB 0.230 32.737 32.500 0.011 0.000 0.746 132 K HN 0.536 nan 8.250 nan 0.000 0.457 133 L N 1.288 122.523 121.223 0.020 0.000 2.333 133 L HA 0.367 4.707 4.340 0.000 0.000 0.263 133 L C -2.309 174.574 176.870 0.022 0.000 1.014 133 L CA -2.289 52.562 54.840 0.020 0.000 0.820 133 L CB 1.793 43.864 42.059 0.021 0.000 1.352 133 L HN -0.135 nan 8.230 nan 0.000 0.421 134 P HA 0.000 nan 4.420 nan 0.000 0.216 134 P CA 0.000 63.112 63.100 0.020 0.000 0.800 134 P CB 0.000 31.710 31.700 0.016 0.000 0.726