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 3id6_1_A DATA FIRST_RESID 2 DATA SEQUENCE VKIYLIEHVI GAVAYDENGN IVDYITNPRD LGKITEELLN NEKGIPFSAT DATA SEQUENCE VELLKKVNPQ EVVVENEAEV PKLQALGYRV SYEPYSKVSR IFRESLPKVA DATA SEQUENCE IDIKFASNEE DYYNFLHELS LEYTRRKLRS AAQKRDLLAI QAVRAMDDID DATA SEQUENCE KTINLFSERL REWYSIHFPE LDKLIEDHEE YATIVSRFGD RGFLTIDSLK DATA SEQUENCE ELGFNEQRIN RILDAAKKSI GADISEDDLS AMRMIANTIL DLYNIRRNLN DATA SEQUENCE NYLEGVMK 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.095 176.094 0.002 0.000 1.182 2 V CA 0.000 62.308 62.300 0.013 0.000 1.235 2 V CB 0.000 31.830 31.823 0.012 0.000 1.184 3 K N 2.774 123.175 120.400 0.003 0.000 2.312 3 K HA 0.671 4.986 4.320 -0.007 0.000 0.287 3 K C -0.972 175.615 176.600 -0.022 0.000 1.062 3 K CA -0.398 55.867 56.287 -0.036 0.000 0.934 3 K CB 0.943 33.420 32.500 -0.039 0.000 1.027 3 K HN 0.471 nan 8.250 nan 0.000 0.478 4 I N 4.457 124.980 120.570 -0.078 0.000 2.493 4 I HA 0.242 4.408 4.170 -0.007 0.000 0.298 4 I C -1.066 174.979 176.117 -0.121 0.000 0.998 4 I CA -0.582 60.709 61.300 -0.016 0.000 1.137 4 I CB 1.390 39.382 38.000 -0.014 0.000 1.310 4 I HN 0.490 nan 8.210 nan 0.000 0.445 5 Y N 5.775 126.091 120.300 0.027 0.000 2.335 5 Y HA 0.411 4.957 4.550 -0.007 0.000 0.339 5 Y C -0.054 175.857 175.900 0.019 0.000 0.987 5 Y CA -0.505 57.603 58.100 0.015 0.000 1.140 5 Y CB 1.205 39.677 38.460 0.021 0.000 1.173 5 Y HN 0.285 nan 8.280 nan 0.000 0.486 6 L N 5.774 127.037 121.223 0.066 0.000 2.278 6 L HA 0.350 4.686 4.340 -0.007 0.000 0.287 6 L C -1.064 175.801 176.870 -0.009 0.000 1.072 6 L CA -0.473 54.370 54.840 0.004 0.000 0.819 6 L CB 0.380 42.396 42.059 -0.071 0.000 1.176 6 L HN 0.618 nan 8.230 nan 0.000 0.435 7 I N 4.819 125.365 120.570 -0.040 0.000 2.354 7 I HA 0.256 4.422 4.170 -0.007 0.000 0.292 7 I C -0.197 175.802 176.117 -0.196 0.000 0.989 7 I CA -0.010 61.178 61.300 -0.187 0.000 1.188 7 I CB 1.714 39.464 38.000 -0.418 0.000 1.342 7 I HN 0.503 nan 8.210 nan 0.000 0.457 8 E N 4.920 125.010 120.200 -0.183 0.000 2.220 8 E HA 0.391 4.737 4.350 -0.007 0.000 0.256 8 E C -1.354 175.273 176.600 0.045 0.000 0.881 8 E CA -0.581 55.717 56.400 -0.170 0.000 0.766 8 E CB 1.430 30.776 29.700 -0.591 0.000 1.187 8 E HN 0.509 nan 8.360 nan 0.000 0.419 9 H N 1.153 120.311 119.070 0.148 0.000 2.855 9 H HA 0.280 4.832 4.556 -0.007 0.000 0.363 9 H C 0.966 176.434 175.328 0.234 0.000 1.185 9 H CA -0.682 55.485 56.048 0.198 0.000 1.174 9 H CB 1.316 31.228 29.762 0.250 0.000 1.857 9 H HN 0.269 nan 8.280 nan 0.000 0.565 10 V N 2.130 121.872 119.914 -0.287 0.000 2.311 10 V HA -0.354 3.761 4.120 -0.007 0.000 0.256 10 V C 2.311 178.239 176.094 -0.277 0.000 1.077 10 V CA 2.643 64.816 62.300 -0.211 0.000 1.067 10 V CB -1.015 30.662 31.823 -0.245 0.000 0.659 10 V HN 0.746 nan 8.190 nan 0.000 0.451 11 I N -2.453 118.019 120.570 -0.163 0.000 2.676 11 I HA 0.378 4.544 4.170 -0.007 0.000 0.259 11 I C 1.050 176.984 176.117 -0.305 0.000 1.194 11 I CA 1.137 62.041 61.300 -0.660 0.000 1.473 11 I CB -0.388 37.453 38.000 -0.264 0.000 1.096 11 I HN 0.386 nan 8.210 nan 0.000 0.443 12 G N 0.780 109.566 108.800 -0.024 0.000 2.302 12 G HA2 0.377 4.333 3.960 -0.007 0.000 0.264 12 G HA3 0.377 4.333 3.960 -0.007 0.000 0.264 12 G C -1.484 173.544 174.900 0.214 0.000 1.335 12 G CA -0.352 44.801 45.100 0.088 0.000 0.982 12 G HN 0.607 nan 8.290 nan 0.000 0.473 13 A N -0.436 122.500 122.820 0.193 0.000 2.258 13 A HA 0.757 5.073 4.320 -0.007 0.000 0.316 13 A C -0.244 177.382 177.584 0.070 0.000 1.279 13 A CA -0.371 51.751 52.037 0.141 0.000 0.876 13 A CB 1.076 20.166 19.000 0.151 0.000 1.170 13 A HN 1.709 nan 8.150 nan 0.000 0.520 14 V N 1.820 121.727 119.914 -0.011 0.000 2.495 14 V HA 0.707 4.823 4.120 -0.007 0.000 0.298 14 V C 0.510 176.562 176.094 -0.070 0.000 1.031 14 V CA -0.524 61.742 62.300 -0.057 0.000 0.871 14 V CB 1.505 33.247 31.823 -0.136 0.000 0.988 14 V HN 1.092 nan 8.190 nan 0.000 0.432 15 A N 4.294 127.048 122.820 -0.110 0.000 2.274 15 A HA 0.813 5.129 4.320 -0.007 0.000 0.309 15 A C -1.229 176.258 177.584 -0.160 0.000 1.226 15 A CA -0.284 51.712 52.037 -0.068 0.000 0.853 15 A CB 0.315 19.282 19.000 -0.054 0.000 1.146 15 A HN 0.744 nan 8.150 nan 0.000 0.518 16 Y N 1.076 121.406 120.300 0.050 0.000 2.524 16 Y HA 0.415 4.961 4.550 -0.007 0.000 0.344 16 Y C 0.420 176.393 175.900 0.122 0.000 1.012 16 Y CA -0.640 57.500 58.100 0.068 0.000 1.068 16 Y CB 1.797 40.281 38.460 0.040 0.000 1.249 16 Y HN 0.852 nan 8.280 nan 0.000 0.468 17 D N -0.189 120.376 120.400 0.275 0.000 2.423 17 D HA 0.042 4.678 4.640 -0.007 0.000 0.255 17 D C 0.544 176.975 176.300 0.219 0.000 1.174 17 D CA -0.487 53.650 54.000 0.228 0.000 1.008 17 D CB 0.719 41.599 40.800 0.134 0.000 1.101 17 D HN 0.774 nan 8.370 nan 0.000 0.516 18 E N -0.535 119.792 120.200 0.211 0.000 2.333 18 E HA -0.163 4.183 4.350 -0.007 0.000 0.198 18 E C 0.565 177.139 176.600 -0.043 0.000 1.007 18 E CA 0.818 57.288 56.400 0.116 0.000 0.845 18 E CB -0.384 29.442 29.700 0.211 0.000 0.766 18 E HN 0.269 nan 8.360 nan 0.000 0.507 19 N N 0.413 119.118 118.700 0.008 0.000 2.268 19 N HA 0.095 4.831 4.740 -0.007 0.000 0.204 19 N C 0.582 176.087 175.510 -0.007 0.000 1.124 19 N CA 0.752 53.796 53.050 -0.010 0.000 0.838 19 N CB 1.258 39.755 38.487 0.017 0.000 0.994 19 N HN 0.393 nan 8.380 nan 0.000 0.489 20 G N 1.052 109.852 108.800 0.001 0.000 2.160 20 G HA2 -0.269 3.687 3.960 -0.007 0.000 0.244 20 G HA3 -0.269 3.687 3.960 -0.007 0.000 0.244 20 G C -0.470 174.616 174.900 0.311 0.000 1.022 20 G CA -0.299 44.821 45.100 0.034 0.000 0.741 20 G HN 0.394 nan 8.290 nan 0.000 0.508 21 N N -0.485 118.391 118.700 0.294 0.000 2.456 21 N HA 0.603 5.338 4.740 -0.007 0.000 0.288 21 N C 0.363 175.933 175.510 0.101 0.000 1.059 21 N CA -0.703 52.468 53.050 0.202 0.000 0.946 21 N CB 1.369 39.914 38.487 0.098 0.000 1.150 21 N HN 0.245 nan 8.380 nan 0.000 0.479 22 I N 2.174 122.686 120.570 -0.096 0.000 2.517 22 I HA -0.050 4.116 4.170 -0.007 0.000 0.285 22 I C 0.978 177.022 176.117 -0.122 0.000 1.106 22 I CA -0.100 61.001 61.300 -0.332 0.000 1.402 22 I CB 0.728 38.554 38.000 -0.289 0.000 1.399 22 I HN 0.477 nan 8.210 nan 0.000 0.535 23 V N 4.626 124.467 119.914 -0.121 0.000 2.426 23 V HA 0.077 4.192 4.120 -0.007 0.000 0.242 23 V C 0.488 176.546 176.094 -0.060 0.000 1.036 23 V CA 1.346 63.614 62.300 -0.054 0.000 1.044 23 V CB -0.212 31.593 31.823 -0.030 0.000 0.688 23 V HN 0.801 nan 8.190 nan 0.000 0.462 24 D N -2.272 118.084 120.400 -0.074 0.000 2.653 24 D HA 0.378 5.014 4.640 -0.007 0.000 0.258 24 D C -1.959 174.319 176.300 -0.036 0.000 1.252 24 D CA -0.308 53.629 54.000 -0.105 0.000 0.777 24 D CB 2.555 43.282 40.800 -0.122 0.000 1.339 24 D HN 0.154 nan 8.370 nan 0.000 0.422 25 Y N -0.841 119.417 120.300 -0.071 0.000 2.552 25 Y HA 0.735 5.281 4.550 -0.007 0.000 0.337 25 Y C -1.652 174.237 175.900 -0.019 0.000 1.094 25 Y CA -1.086 56.980 58.100 -0.058 0.000 1.028 25 Y CB 0.989 39.411 38.460 -0.063 0.000 1.321 25 Y HN 0.217 nan 8.280 nan 0.000 0.456 26 I N 2.994 123.686 120.570 0.204 0.000 2.439 26 I HA 0.328 4.494 4.170 -0.007 0.000 0.285 26 I C -0.618 175.632 176.117 0.221 0.000 1.021 26 I CA -0.589 60.815 61.300 0.172 0.000 1.091 26 I CB 2.306 40.349 38.000 0.070 0.000 1.242 26 I HN 0.777 nan 8.210 nan 0.000 0.439 27 T N 4.779 119.491 114.554 0.264 0.000 2.884 27 T HA 0.172 4.518 4.350 -0.007 0.000 0.298 27 T C 0.347 175.148 174.700 0.168 0.000 0.998 27 T CA -0.446 61.784 62.100 0.216 0.000 1.124 27 T CB 0.222 69.239 68.868 0.247 0.000 0.931 27 T HN 0.355 nan 8.240 nan 0.000 0.531 28 N N 3.788 122.578 118.700 0.150 0.000 2.416 28 N HA 0.146 4.882 4.740 -0.007 0.000 0.246 28 N C -2.137 173.492 175.510 0.198 0.000 1.260 28 N CA -1.367 51.755 53.050 0.120 0.000 0.897 28 N CB 0.209 38.722 38.487 0.045 0.000 1.110 28 N HN 0.393 nan 8.380 nan 0.000 0.439 29 P HA 0.154 nan 4.420 nan 0.000 0.275 29 P C -0.446 176.866 177.300 0.020 0.000 1.228 29 P CA -0.117 63.006 63.100 0.038 0.000 0.786 29 P CB 0.686 32.396 31.700 0.017 0.000 0.927 30 R N 1.390 121.782 120.500 -0.180 0.000 4.860 30 R HA 0.129 4.465 4.340 -0.007 0.000 0.191 30 R C -0.082 176.143 176.300 -0.125 0.000 1.936 30 R CA 0.138 55.969 56.100 -0.448 0.000 1.609 30 R CB -0.521 29.333 30.300 -0.743 0.000 1.392 30 R HN 0.404 nan 8.270 nan 0.000 0.844 31 D N 0.571 121.031 120.400 0.101 0.000 2.481 31 D HA 0.110 4.746 4.640 -0.007 0.000 0.246 31 D C 1.142 177.597 176.300 0.258 0.000 1.109 31 D CA -0.450 53.648 54.000 0.163 0.000 0.845 31 D CB 1.321 42.167 40.800 0.077 0.000 1.160 31 D HN 0.050 nan 8.370 nan 0.000 0.534 32 L N 2.566 123.946 121.223 0.262 0.000 2.013 32 L HA -0.119 4.217 4.340 -0.007 0.000 0.212 32 L C 2.380 179.300 176.870 0.084 0.000 1.073 32 L CA 1.765 56.689 54.840 0.139 0.000 0.753 32 L CB -0.345 41.738 42.059 0.039 0.000 0.890 32 L HN 0.515 nan 8.230 nan 0.000 0.432 33 G N -0.214 108.628 108.800 0.071 0.000 2.433 33 G HA2 -0.246 3.710 3.960 -0.007 0.000 0.216 33 G HA3 -0.246 3.710 3.960 -0.007 0.000 0.216 33 G C 1.677 176.605 174.900 0.047 0.000 1.186 33 G CA 0.677 45.806 45.100 0.050 0.000 0.779 33 G HN 0.295 nan 8.290 nan 0.000 0.543 34 K N -0.064 120.365 120.400 0.047 0.000 2.026 34 K HA 0.004 4.320 4.320 -0.007 0.000 0.208 34 K C 2.498 179.094 176.600 -0.007 0.000 1.048 34 K CA 1.186 57.486 56.287 0.021 0.000 0.929 34 K CB -0.276 32.234 32.500 0.016 0.000 0.713 34 K HN 0.352 nan 8.250 nan 0.000 0.439 35 I N 0.813 121.395 120.570 0.019 0.000 2.252 35 I HA -0.248 3.918 4.170 -0.007 0.000 0.245 35 I C 2.242 178.349 176.117 -0.018 0.000 1.102 35 I CA 1.187 62.467 61.300 -0.034 0.000 1.385 35 I CB -0.690 37.353 38.000 0.073 0.000 1.064 35 I HN 0.176 nan 8.210 nan 0.000 0.414 36 T N 0.212 114.789 114.554 0.039 0.000 2.607 36 T HA -0.244 4.102 4.350 -0.007 0.000 0.267 36 T C 1.836 176.612 174.700 0.127 0.000 1.049 36 T CA 1.763 63.925 62.100 0.104 0.000 1.162 36 T CB -0.264 68.666 68.868 0.104 0.000 0.863 36 T HN 0.249 nan 8.240 nan 0.000 0.424 37 E N 0.614 120.862 120.200 0.079 0.000 2.150 37 E HA -0.043 4.303 4.350 -0.007 0.000 0.193 37 E C 2.252 178.905 176.600 0.087 0.000 0.985 37 E CA 0.741 57.188 56.400 0.079 0.000 0.814 37 E CB -0.068 29.664 29.700 0.053 0.000 0.752 37 E HN 0.543 nan 8.360 nan 0.000 0.466 38 E N -0.262 119.969 120.200 0.051 0.000 2.106 38 E HA -0.134 4.212 4.350 -0.007 0.000 0.192 38 E C 1.863 178.612 176.600 0.249 0.000 0.984 38 E CA 0.676 57.120 56.400 0.073 0.000 0.806 38 E CB -0.010 29.579 29.700 -0.184 0.000 0.750 38 E HN 0.275 nan 8.360 nan 0.000 0.458 39 L N 0.520 121.860 121.223 0.195 0.000 2.201 39 L HA -0.149 4.187 4.340 -0.007 0.000 0.212 39 L C 2.280 179.295 176.870 0.241 0.000 1.105 39 L CA 0.578 55.561 54.840 0.239 0.000 0.775 39 L CB -0.238 41.844 42.059 0.039 0.000 0.913 39 L HN 0.173 nan 8.230 nan 0.000 0.440 40 L N -0.375 120.986 121.223 0.230 0.000 2.056 40 L HA -0.159 4.176 4.340 -0.007 0.000 0.207 40 L C 2.267 179.217 176.870 0.132 0.000 1.078 40 L CA 0.987 55.939 54.840 0.187 0.000 0.749 40 L CB -0.536 41.603 42.059 0.134 0.000 0.901 40 L HN 0.350 nan 8.230 nan 0.000 0.433 41 N N 0.033 118.810 118.700 0.129 0.000 2.331 41 N HA -0.167 4.569 4.740 -0.007 0.000 0.180 41 N C 1.568 177.134 175.510 0.093 0.000 1.019 41 N CA 1.023 54.134 53.050 0.101 0.000 0.881 41 N CB -0.430 38.120 38.487 0.104 0.000 0.972 41 N HN 0.291 nan 8.380 nan 0.000 0.435 42 N N 1.295 120.069 118.700 0.124 0.000 2.459 42 N HA -0.063 4.673 4.740 -0.007 0.000 0.181 42 N C 1.305 176.834 175.510 0.032 0.000 1.046 42 N CA 0.614 53.696 53.050 0.053 0.000 0.904 42 N CB 0.198 38.701 38.487 0.026 0.000 0.964 42 N HN 0.298 nan 8.380 nan 0.000 0.444 43 E N -0.224 120.019 120.200 0.072 0.000 2.150 43 E HA -0.119 4.226 4.350 -0.007 0.000 0.193 43 E C 1.372 177.992 176.600 0.034 0.000 0.985 43 E CA 0.858 57.295 56.400 0.062 0.000 0.814 43 E CB 0.105 29.861 29.700 0.093 0.000 0.752 43 E HN 0.348 nan 8.360 nan 0.000 0.466 44 K N -0.895 119.526 120.400 0.034 0.000 2.305 44 K HA 0.025 4.341 4.320 -0.007 0.000 0.199 44 K C 1.039 177.641 176.600 0.003 0.000 1.047 44 K CA 0.674 56.972 56.287 0.018 0.000 0.976 44 K CB 0.620 33.135 32.500 0.025 0.000 0.765 44 K HN 0.221 nan 8.250 nan 0.000 0.474 45 G N 0.745 109.545 108.800 0.001 0.000 2.148 45 G HA2 -0.169 3.787 3.960 -0.007 0.000 0.157 45 G HA3 -0.169 3.787 3.960 -0.007 0.000 0.157 45 G C -0.332 174.563 174.900 -0.009 0.000 1.012 45 G CA -0.675 44.414 45.100 -0.019 0.000 0.677 45 G HN 0.067 nan 8.290 nan 0.000 0.506 46 I N 2.474 123.052 120.570 0.014 0.000 2.352 46 I HA 0.366 4.532 4.170 -0.007 0.000 0.290 46 I C -1.710 174.426 176.117 0.032 0.000 1.036 46 I CA -2.223 59.097 61.300 0.033 0.000 1.336 46 I CB 1.059 39.094 38.000 0.058 0.000 1.407 46 I HN -0.122 nan 8.210 nan 0.000 0.497 47 P HA 0.047 nan 4.420 nan 0.000 0.269 47 P C -0.424 176.960 177.300 0.140 0.000 1.215 47 P CA -0.227 62.872 63.100 -0.002 0.000 0.780 47 P CB 0.272 31.977 31.700 0.008 0.000 0.898 48 F N 0.685 120.641 119.950 0.010 0.000 2.595 48 F HA -0.049 4.474 4.527 -0.007 0.000 0.359 48 F C 2.084 177.895 175.800 0.019 0.000 1.147 48 F CA -0.159 57.850 58.000 0.015 0.000 1.341 48 F CB -0.636 38.370 39.000 0.010 0.000 1.104 48 F HN 0.340 nan 8.300 nan 0.000 0.603 49 S N 1.284 117.108 115.700 0.206 0.000 2.442 49 S HA -0.144 4.322 4.470 -0.007 0.000 0.236 49 S C 1.931 176.597 174.600 0.109 0.000 1.007 49 S CA 0.647 58.918 58.200 0.117 0.000 0.965 49 S CB -0.625 62.616 63.200 0.068 0.000 0.773 49 S HN 0.669 nan 8.310 nan 0.000 0.504 50 A N 1.609 124.511 122.820 0.137 0.000 2.014 50 A HA 0.034 4.350 4.320 -0.007 0.000 0.218 50 A C 2.333 179.996 177.584 0.132 0.000 1.163 50 A CA 1.689 53.801 52.037 0.125 0.000 0.652 50 A CB -1.285 17.791 19.000 0.126 0.000 0.808 50 A HN 0.531 nan 8.150 nan 0.000 0.449 51 T N -0.256 114.400 114.554 0.170 0.000 2.812 51 T HA -0.086 4.260 4.350 -0.007 0.000 0.264 51 T C 1.910 176.627 174.700 0.028 0.000 1.042 51 T CA 1.526 63.670 62.100 0.074 0.000 1.140 51 T CB -0.368 68.520 68.868 0.035 0.000 0.870 51 T HN 0.182 nan 8.240 nan 0.000 0.445 52 V N 1.456 121.407 119.914 0.062 0.000 2.332 52 V HA -0.182 3.934 4.120 -0.007 0.000 0.248 52 V C 2.438 178.567 176.094 0.058 0.000 1.055 52 V CA 1.769 64.109 62.300 0.066 0.000 1.038 52 V CB -0.672 31.200 31.823 0.083 0.000 0.651 52 V HN 0.428 nan 8.190 nan 0.000 0.450 53 E N -0.083 120.147 120.200 0.050 0.000 2.106 53 E HA -0.162 4.184 4.350 -0.007 0.000 0.192 53 E C 1.964 178.574 176.600 0.017 0.000 0.984 53 E CA 0.986 57.407 56.400 0.036 0.000 0.806 53 E CB -0.285 29.434 29.700 0.032 0.000 0.750 53 E HN 0.479 nan 8.360 nan 0.000 0.458 54 L N 0.228 121.455 121.223 0.008 0.000 2.056 54 L HA -0.066 4.270 4.340 -0.007 0.000 0.207 54 L C 1.661 178.506 176.870 -0.042 0.000 1.078 54 L CA 1.546 56.374 54.840 -0.019 0.000 0.749 54 L CB -0.135 41.916 42.059 -0.013 0.000 0.901 54 L HN 0.137 nan 8.230 nan 0.000 0.433 55 L N -0.808 120.373 121.223 -0.070 0.000 2.622 55 L HA -0.098 4.238 4.340 -0.007 0.000 0.233 55 L C 2.194 179.077 176.870 0.022 0.000 1.156 55 L CA 0.555 55.307 54.840 -0.147 0.000 0.866 55 L CB -0.494 41.307 42.059 -0.430 0.000 0.980 55 L HN 0.321 nan 8.230 nan 0.000 0.448 56 K N 0.792 121.225 120.400 0.055 0.000 2.108 56 K HA -0.043 4.273 4.320 -0.007 0.000 0.204 56 K C 1.934 178.560 176.600 0.044 0.000 1.036 56 K CA 0.738 57.075 56.287 0.084 0.000 0.965 56 K CB 0.100 32.641 32.500 0.068 0.000 0.804 56 K HN 0.250 nan 8.250 nan 0.000 0.454 57 K N 0.588 120.996 120.400 0.012 0.000 2.504 57 K HA 0.009 4.325 4.320 -0.007 0.000 0.195 57 K C 1.602 178.193 176.600 -0.014 0.000 1.036 57 K CA 0.668 56.951 56.287 -0.006 0.000 0.984 57 K CB 0.158 32.642 32.500 -0.026 0.000 0.788 57 K HN -0.096 nan 8.250 nan 0.000 0.488 58 V N 1.054 120.960 119.914 -0.013 0.000 2.502 58 V HA -0.076 4.040 4.120 -0.007 0.000 0.234 58 V C 0.314 176.414 176.094 0.010 0.000 1.072 58 V CA 0.351 62.641 62.300 -0.016 0.000 1.094 58 V CB -0.846 30.954 31.823 -0.038 0.000 0.761 58 V HN 0.589 nan 8.190 nan 0.000 0.489 59 N N 0.891 119.609 118.700 0.029 0.000 2.568 59 N HA -0.114 4.622 4.740 -0.007 0.000 0.277 59 N C -2.375 173.178 175.510 0.071 0.000 1.200 59 N CA 0.312 53.424 53.050 0.102 0.000 0.702 59 N CB -0.547 38.014 38.487 0.123 0.000 0.889 59 N HN 0.411 nan 8.380 nan 0.000 0.546 60 P HA 0.255 nan 4.420 nan 0.000 0.280 60 P C 0.494 177.821 177.300 0.045 0.000 1.272 60 P CA -0.393 62.721 63.100 0.022 0.000 0.819 60 P CB 0.690 32.378 31.700 -0.019 0.000 1.122 61 Q N -0.113 119.701 119.800 0.024 0.000 2.016 61 Q HA -0.053 4.283 4.340 -0.007 0.000 0.200 61 Q C 0.531 176.543 176.000 0.021 0.000 0.978 61 Q CA 1.600 57.417 55.803 0.024 0.000 0.833 61 Q CB -0.029 28.715 28.738 0.011 0.000 0.895 61 Q HN 0.625 nan 8.270 nan 0.000 0.427 62 E N 0.404 120.597 120.200 -0.011 0.000 2.272 62 E HA 0.384 4.730 4.350 -0.007 0.000 0.269 62 E C -1.377 175.172 176.600 -0.085 0.000 0.877 62 E CA -0.526 55.853 56.400 -0.035 0.000 0.755 62 E CB 2.418 32.085 29.700 -0.054 0.000 1.192 62 E HN -0.016 nan 8.360 nan 0.000 0.422 63 V N 2.467 122.326 119.914 -0.092 0.000 2.435 63 V HA 0.676 4.792 4.120 -0.007 0.000 0.290 63 V C -0.595 175.394 176.094 -0.175 0.000 1.030 63 V CA -0.582 61.629 62.300 -0.148 0.000 0.881 63 V CB 1.338 33.061 31.823 -0.167 0.000 0.983 63 V HN 0.402 nan 8.190 nan 0.000 0.445 64 V N 6.512 126.259 119.914 -0.279 0.000 2.483 64 V HA 0.860 4.976 4.120 -0.007 0.000 0.295 64 V C -0.428 175.585 176.094 -0.134 0.000 1.035 64 V CA -0.037 62.101 62.300 -0.269 0.000 0.896 64 V CB 1.768 33.293 31.823 -0.497 0.000 0.986 64 V HN 0.964 nan 8.190 nan 0.000 0.447 65 V N 4.915 124.805 119.914 -0.040 0.000 3.046 65 V HA 0.532 4.648 4.120 -0.007 0.000 0.316 65 V C 0.615 176.767 176.094 0.096 0.000 1.104 65 V CA -0.467 61.847 62.300 0.023 0.000 1.006 65 V CB 1.849 33.687 31.823 0.026 0.000 1.058 65 V HN 0.988 nan 8.190 nan 0.000 0.440 66 E N 0.945 121.202 120.200 0.094 0.000 2.250 66 E HA 0.047 4.393 4.350 -0.007 0.000 0.192 66 E C 0.179 176.971 176.600 0.320 0.000 0.986 66 E CA 0.407 56.887 56.400 0.134 0.000 0.849 66 E CB 0.254 29.993 29.700 0.065 0.000 0.797 66 E HN 0.581 nan 8.360 nan 0.000 0.482 67 N N 0.961 119.783 118.700 0.203 0.000 2.442 67 N HA 0.007 4.743 4.740 -0.007 0.000 0.274 67 N C 0.011 175.451 175.510 -0.118 0.000 1.002 67 N CA -0.319 52.770 53.050 0.064 0.000 0.910 67 N CB 1.106 39.593 38.487 -0.000 0.000 1.244 67 N HN 0.035 nan 8.380 nan 0.000 0.492 68 E N 2.231 122.123 120.200 -0.515 0.000 2.516 68 E HA -0.026 4.320 4.350 -0.007 0.000 0.199 68 E C 0.784 177.222 176.600 -0.269 0.000 1.069 68 E CA 0.589 56.632 56.400 -0.596 0.000 0.876 68 E CB 0.100 29.135 29.700 -1.107 0.000 0.843 68 E HN 0.496 nan 8.360 nan 0.000 0.530 69 A N 1.344 124.057 122.820 -0.178 0.000 2.123 69 A HA -0.044 4.272 4.320 -0.007 0.000 0.214 69 A C 1.851 179.395 177.584 -0.066 0.000 1.152 69 A CA 0.443 52.420 52.037 -0.101 0.000 0.728 69 A CB -0.105 18.852 19.000 -0.072 0.000 0.814 69 A HN 0.221 nan 8.150 nan 0.000 0.464 70 E N -0.186 119.975 120.200 -0.065 0.000 2.285 70 E HA -0.051 4.295 4.350 -0.007 0.000 0.194 70 E C 1.802 178.387 176.600 -0.024 0.000 0.997 70 E CA 0.670 57.045 56.400 -0.041 0.000 0.845 70 E CB -0.073 29.598 29.700 -0.049 0.000 0.782 70 E HN 0.413 nan 8.360 nan 0.000 0.491 71 V N 2.337 122.231 119.914 -0.034 0.000 2.219 71 V HA -0.236 3.880 4.120 -0.007 0.000 0.248 71 V C -0.640 175.454 176.094 -0.001 0.000 1.053 71 V CA 2.334 64.627 62.300 -0.013 0.000 1.009 71 V CB -1.525 30.284 31.823 -0.023 0.000 0.636 71 V HN 0.286 nan 8.190 nan 0.000 0.445 72 P HA -0.111 nan 4.420 nan 0.000 0.221 72 P C 1.337 178.642 177.300 0.008 0.000 1.150 72 P CA 1.275 64.373 63.100 -0.003 0.000 0.800 72 P CB 0.038 31.730 31.700 -0.014 0.000 0.787 73 K N -0.074 120.331 120.400 0.008 0.000 2.097 73 K HA -0.006 4.310 4.320 -0.007 0.000 0.206 73 K C 2.172 178.801 176.600 0.048 0.000 1.049 73 K CA 1.074 57.373 56.287 0.021 0.000 0.933 73 K CB -0.864 31.644 32.500 0.014 0.000 0.717 73 K HN 0.136 nan 8.250 nan 0.000 0.442 74 L N 0.171 121.432 121.223 0.064 0.000 2.341 74 L HA -0.049 4.287 4.340 -0.007 0.000 0.214 74 L C 1.665 178.631 176.870 0.160 0.000 1.115 74 L CA 0.660 55.586 54.840 0.143 0.000 0.820 74 L CB -0.070 42.059 42.059 0.116 0.000 0.944 74 L HN 0.214 nan 8.230 nan 0.000 0.452 75 Q N -0.397 119.450 119.800 0.078 0.000 2.482 75 Q HA 0.026 4.362 4.340 -0.007 0.000 0.209 75 Q C 1.812 177.817 176.000 0.009 0.000 0.961 75 Q CA 0.577 56.405 55.803 0.043 0.000 0.945 75 Q CB 0.251 29.004 28.738 0.025 0.000 1.012 75 Q HN 0.470 nan 8.270 nan 0.000 0.515 76 A N -0.320 122.508 122.820 0.015 0.000 2.169 76 A HA 0.043 4.358 4.320 -0.007 0.000 0.210 76 A C 1.354 178.919 177.584 -0.030 0.000 1.168 76 A CA 0.205 52.238 52.037 -0.006 0.000 0.813 76 A CB 0.403 19.406 19.000 0.006 0.000 0.861 76 A HN 0.198 nan 8.150 nan 0.000 0.481 77 L N -0.785 120.420 121.223 -0.030 0.000 2.592 77 L HA 0.258 4.594 4.340 -0.007 0.000 0.227 77 L C 1.402 178.036 176.870 -0.394 0.000 1.127 77 L CA 1.101 55.868 54.840 -0.121 0.000 0.884 77 L CB -1.123 40.964 42.059 0.046 0.000 1.065 77 L HN 0.628 nan 8.230 nan 0.000 0.457 78 G N -0.402 108.216 108.800 -0.304 0.000 2.248 78 G HA2 -0.302 3.654 3.960 -0.007 0.000 0.252 78 G HA3 -0.302 3.654 3.960 -0.007 0.000 0.252 78 G C -0.350 174.253 174.900 -0.494 0.000 1.085 78 G CA -0.238 44.657 45.100 -0.341 0.000 0.845 78 G HN 0.321 nan 8.290 nan 0.000 0.494 79 Y N -1.142 119.149 120.300 -0.014 0.000 2.468 79 Y HA 0.623 5.169 4.550 -0.007 0.000 0.342 79 Y C 0.940 176.828 175.900 -0.021 0.000 1.021 79 Y CA -1.220 56.869 58.100 -0.018 0.000 1.079 79 Y CB 1.305 39.753 38.460 -0.020 0.000 1.226 79 Y HN 0.131 nan 8.280 nan 0.000 0.460 80 R N 2.287 122.871 120.500 0.141 0.000 2.288 80 R HA 0.429 4.765 4.340 -0.007 0.000 0.330 80 R C -1.624 174.707 176.300 0.051 0.000 1.069 80 R CA -0.109 56.030 56.100 0.066 0.000 0.941 80 R CB 0.043 30.364 30.300 0.036 0.000 0.998 80 R HN 0.516 nan 8.270 nan 0.000 0.452 81 V N 3.666 123.602 119.914 0.037 0.000 2.531 81 V HA 0.345 4.461 4.120 -0.007 0.000 0.301 81 V C -0.189 175.908 176.094 0.005 0.000 1.034 81 V CA -0.690 61.620 62.300 0.017 0.000 0.865 81 V CB 1.705 33.550 31.823 0.038 0.000 0.995 81 V HN 0.907 nan 8.190 nan 0.000 0.424 82 S N 3.891 119.581 115.700 -0.016 0.000 2.671 82 S HA 0.799 5.265 4.470 -0.007 0.000 0.299 82 S C -1.341 173.289 174.600 0.050 0.000 1.116 82 S CA -0.742 57.462 58.200 0.007 0.000 0.912 82 S CB 2.205 65.388 63.200 -0.028 0.000 1.130 82 S HN 0.730 nan 8.310 nan 0.000 0.501 83 Y N 0.579 120.836 120.300 -0.072 0.000 2.335 83 Y HA 0.595 5.141 4.550 -0.007 0.000 0.338 83 Y C -0.757 175.096 175.900 -0.079 0.000 0.977 83 Y CA -0.732 57.326 58.100 -0.071 0.000 1.114 83 Y CB 1.395 39.820 38.460 -0.059 0.000 1.182 83 Y HN 0.864 nan 8.280 nan 0.000 0.463 84 E N 8.375 128.221 120.200 -0.591 0.000 2.182 84 E HA 0.256 4.602 4.350 -0.007 0.000 0.258 84 E C -2.174 173.899 176.600 -0.879 0.000 0.879 84 E CA -2.085 53.935 56.400 -0.633 0.000 0.754 84 E CB 1.871 31.436 29.700 -0.224 0.000 1.162 84 E HN 0.513 nan 8.360 nan 0.000 0.419 85 P HA -0.172 nan 4.420 nan 0.000 0.208 85 P C -0.174 176.872 177.300 -0.424 0.000 1.189 85 P CA 1.421 64.006 63.100 -0.858 0.000 0.931 85 P CB 0.029 31.170 31.700 -0.932 0.000 0.783 86 Y N -1.901 118.331 120.300 -0.114 0.000 2.553 86 Y HA 0.572 5.118 4.550 -0.007 0.000 0.369 86 Y C 0.161 176.024 175.900 -0.061 0.000 0.964 86 Y CA -1.940 56.128 58.100 -0.054 0.000 1.156 86 Y CB -1.003 37.442 38.460 -0.025 0.000 1.218 86 Y HN -0.172 nan 8.280 nan 0.000 0.630 87 S N -0.280 115.414 115.700 -0.011 0.000 2.572 87 S HA 0.176 4.642 4.470 -0.007 0.000 0.279 87 S C 1.055 175.621 174.600 -0.057 0.000 1.341 87 S CA -0.689 57.490 58.200 -0.036 0.000 1.043 87 S CB 1.523 64.704 63.200 -0.032 0.000 0.887 87 S HN 0.673 nan 8.310 nan 0.000 0.516 88 K N 1.250 121.596 120.400 -0.090 0.000 2.089 88 K HA -0.126 4.190 4.320 -0.007 0.000 0.210 88 K C 1.930 178.411 176.600 -0.197 0.000 1.048 88 K CA 1.681 57.898 56.287 -0.118 0.000 0.926 88 K CB -0.715 31.714 32.500 -0.118 0.000 0.714 88 K HN 0.494 nan 8.250 nan 0.000 0.448 89 V N 1.443 121.150 119.914 -0.344 0.000 2.407 89 V HA -0.266 3.850 4.120 -0.007 0.000 0.248 89 V C 2.492 178.368 176.094 -0.362 0.000 1.055 89 V CA 2.199 64.223 62.300 -0.459 0.000 1.049 89 V CB -0.491 30.859 31.823 -0.788 0.000 0.662 89 V HN 0.485 nan 8.190 nan 0.000 0.455 90 S N 0.196 115.770 115.700 -0.210 0.000 2.387 90 S HA -0.169 4.297 4.470 -0.007 0.000 0.226 90 S C 2.057 176.662 174.600 0.008 0.000 1.026 90 S CA 0.946 59.106 58.200 -0.067 0.000 0.972 90 S CB -0.424 62.777 63.200 0.002 0.000 0.814 90 S HN 0.553 nan 8.310 nan 0.000 0.477 91 R N 0.838 121.317 120.500 -0.035 0.000 2.091 91 R HA 0.085 4.421 4.340 -0.007 0.000 0.238 91 R C 2.298 178.552 176.300 -0.078 0.000 1.136 91 R CA 1.820 57.900 56.100 -0.034 0.000 0.959 91 R CB -0.689 29.591 30.300 -0.033 0.000 0.856 91 R HN 0.449 nan 8.270 nan 0.000 0.437 92 I N 0.157 120.652 120.570 -0.125 0.000 2.286 92 I HA -0.290 3.876 4.170 -0.007 0.000 0.248 92 I C 2.186 178.212 176.117 -0.150 0.000 1.115 92 I CA 1.088 62.300 61.300 -0.147 0.000 1.392 92 I CB -0.230 37.657 38.000 -0.188 0.000 1.065 92 I HN 0.115 nan 8.210 nan 0.000 0.418 93 F N 1.927 121.678 119.950 -0.331 0.000 2.102 93 F HA -0.180 4.342 4.527 -0.007 0.000 0.298 93 F C 2.576 178.277 175.800 -0.165 0.000 1.105 93 F CA 1.619 59.462 58.000 -0.263 0.000 1.239 93 F CB -0.310 38.515 39.000 -0.290 0.000 0.991 93 F HN -0.158 nan 8.300 nan 0.000 0.474 94 R N 0.172 120.449 120.500 -0.372 0.000 2.148 94 R HA -0.076 4.260 4.340 -0.007 0.000 0.223 94 R C 1.973 178.094 176.300 -0.299 0.000 1.088 94 R CA 1.103 56.949 56.100 -0.424 0.000 0.985 94 R CB -0.353 29.870 30.300 -0.129 0.000 0.880 94 R HN 0.364 nan 8.270 nan 0.000 0.451 95 E N 0.454 120.529 120.200 -0.207 0.000 2.204 95 E HA -0.101 4.245 4.350 -0.007 0.000 0.194 95 E C 1.374 177.878 176.600 -0.161 0.000 0.989 95 E CA 1.335 57.650 56.400 -0.142 0.000 0.824 95 E CB 0.055 29.695 29.700 -0.101 0.000 0.756 95 E HN 0.290 nan 8.360 nan 0.000 0.477 96 S N -0.159 115.401 115.700 -0.233 0.000 2.582 96 S HA 0.206 4.672 4.470 -0.007 0.000 0.234 96 S C 1.543 175.967 174.600 -0.294 0.000 0.961 96 S CA -0.338 57.739 58.200 -0.206 0.000 0.953 96 S CB 0.004 63.121 63.200 -0.139 0.000 0.800 96 S HN 0.098 nan 8.310 nan 0.000 0.471 97 L N 1.175 122.171 121.223 -0.378 0.000 2.313 97 L HA 0.152 4.488 4.340 -0.007 0.000 0.214 97 L C -1.039 175.535 176.870 -0.492 0.000 1.119 97 L CA 0.371 54.895 54.840 -0.527 0.000 0.809 97 L CB -0.682 41.030 42.059 -0.578 0.000 0.933 97 L HN 0.282 nan 8.230 nan 0.000 0.449 98 P HA -0.151 nan 4.420 nan 0.000 0.213 98 P C 1.371 178.445 177.300 -0.376 0.000 1.169 98 P CA 1.057 63.923 63.100 -0.389 0.000 0.885 98 P CB 0.080 31.762 31.700 -0.029 0.000 0.779 99 K N 0.151 120.422 120.400 -0.214 0.000 2.059 99 K HA -0.171 4.144 4.320 -0.007 0.000 0.212 99 K C 1.863 178.359 176.600 -0.172 0.000 1.050 99 K CA 2.236 58.430 56.287 -0.155 0.000 0.927 99 K CB -0.757 31.681 32.500 -0.102 0.000 0.714 99 K HN 0.052 nan 8.250 nan 0.000 0.447 100 V N -2.414 117.377 119.914 -0.205 0.000 2.667 100 V HA -0.003 4.113 4.120 -0.007 0.000 0.252 100 V C 2.063 178.053 176.094 -0.173 0.000 1.065 100 V CA 1.427 63.635 62.300 -0.154 0.000 1.083 100 V CB -0.794 30.985 31.823 -0.073 0.000 0.692 100 V HN 0.292 nan 8.190 nan 0.000 0.468 101 A N 1.162 123.824 122.820 -0.263 0.000 1.948 101 A HA -0.134 4.182 4.320 -0.007 0.000 0.220 101 A C 2.159 179.706 177.584 -0.063 0.000 1.177 101 A CA 2.447 54.375 52.037 -0.182 0.000 0.636 101 A CB -0.662 18.064 19.000 -0.458 0.000 0.815 101 A HN 0.613 nan 8.150 nan 0.000 0.449 102 I N -0.442 120.061 120.570 -0.111 0.000 2.233 102 I HA -0.170 3.996 4.170 -0.007 0.000 0.243 102 I C 1.885 177.958 176.117 -0.073 0.000 1.093 102 I CA 1.257 62.518 61.300 -0.064 0.000 1.380 102 I CB -0.436 37.528 38.000 -0.060 0.000 1.067 102 I HN 0.177 nan 8.210 nan 0.000 0.413 103 D N 1.233 121.573 120.400 -0.101 0.000 2.133 103 D HA -0.178 4.458 4.640 -0.007 0.000 0.195 103 D C 1.952 178.135 176.300 -0.196 0.000 0.997 103 D CA 1.697 55.629 54.000 -0.113 0.000 0.840 103 D CB -0.266 40.470 40.800 -0.108 0.000 0.947 103 D HN 0.541 nan 8.370 nan 0.000 0.452 104 I N -2.431 117.950 120.570 -0.316 0.000 3.812 104 I HA 0.147 4.313 4.170 -0.007 0.000 0.320 104 I C -0.075 175.910 176.117 -0.219 0.000 1.276 104 I CA -0.035 60.893 61.300 -0.619 0.000 1.164 104 I CB -0.061 37.372 38.000 -0.944 0.000 1.009 104 I HN -0.182 nan 8.210 nan 0.000 0.431 105 K N -0.722 119.632 120.400 -0.076 0.000 3.391 105 K HA -0.282 4.034 4.320 -0.007 0.000 0.307 105 K C 0.711 177.333 176.600 0.038 0.000 1.304 105 K CA 1.112 57.398 56.287 -0.001 0.000 0.904 105 K CB -2.579 29.937 32.500 0.028 0.000 1.293 105 K HN 0.547 nan 8.250 nan 0.000 0.470 106 F N 0.948 120.853 119.950 -0.075 0.000 2.206 106 F HA 0.014 4.537 4.527 -0.007 0.000 0.298 106 F C 0.949 176.713 175.800 -0.060 0.000 1.090 106 F CA 1.109 59.073 58.000 -0.059 0.000 1.323 106 F CB 0.331 39.322 39.000 -0.016 0.000 1.028 106 F HN 0.157 nan 8.300 nan 0.000 0.492 107 A N -0.708 122.132 122.820 0.034 0.000 2.386 107 A HA 0.461 4.777 4.320 -0.007 0.000 0.311 107 A C 0.836 178.407 177.584 -0.022 0.000 1.068 107 A CA 0.052 52.075 52.037 -0.023 0.000 0.743 107 A CB 0.889 19.990 19.000 0.168 0.000 1.258 107 A HN 0.279 nan 8.150 nan 0.000 0.429 108 S N 1.201 116.880 115.700 -0.036 0.000 2.436 108 S HA 0.012 4.478 4.470 -0.007 0.000 0.228 108 S C 0.566 175.169 174.600 0.004 0.000 1.014 108 S CA 1.064 59.252 58.200 -0.020 0.000 0.950 108 S CB -0.637 62.547 63.200 -0.026 0.000 0.784 108 S HN 1.097 nan 8.310 nan 0.000 0.504 109 N N -0.605 118.113 118.700 0.029 0.000 3.277 109 N HA 0.323 5.059 4.740 -0.007 0.000 0.278 109 N C -0.051 175.515 175.510 0.092 0.000 1.544 109 N CA -0.789 52.289 53.050 0.046 0.000 0.869 109 N CB 0.271 38.786 38.487 0.047 0.000 1.584 109 N HN -0.096 nan 8.380 nan 0.000 0.564 110 E N -0.134 120.135 120.200 0.114 0.000 2.047 110 E HA -0.194 4.152 4.350 -0.007 0.000 0.191 110 E C 0.885 177.665 176.600 0.299 0.000 0.987 110 E CA 1.140 57.666 56.400 0.210 0.000 0.799 110 E CB -0.075 29.766 29.700 0.235 0.000 0.752 110 E HN 0.701 nan 8.360 nan 0.000 0.449 111 E N 0.790 121.117 120.200 0.212 0.000 2.118 111 E HA -0.226 4.120 4.350 -0.007 0.000 0.195 111 E C 1.823 178.538 176.600 0.191 0.000 0.992 111 E CA 1.604 58.120 56.400 0.193 0.000 0.804 111 E CB 0.109 29.876 29.700 0.113 0.000 0.741 111 E HN 0.263 nan 8.360 nan 0.000 0.458 112 D N -0.705 119.791 120.400 0.159 0.000 2.271 112 D HA -0.168 4.468 4.640 -0.007 0.000 0.206 112 D C 1.892 178.299 176.300 0.177 0.000 0.967 112 D CA 0.356 54.437 54.000 0.135 0.000 0.867 112 D CB -0.523 40.318 40.800 0.069 0.000 0.960 112 D HN 0.286 nan 8.370 nan 0.000 0.509 113 Y N 1.018 121.360 120.300 0.071 0.000 2.097 113 Y HA -0.255 4.291 4.550 -0.007 0.000 0.282 113 Y C 1.831 177.775 175.900 0.073 0.000 1.152 113 Y CA 1.890 60.022 58.100 0.053 0.000 1.136 113 Y CB -0.829 37.560 38.460 -0.118 0.000 0.975 113 Y HN -0.099 nan 8.280 nan 0.000 0.498 114 Y N 0.276 120.601 120.300 0.042 0.000 2.373 114 Y HA -0.195 4.350 4.550 -0.007 0.000 0.293 114 Y C 2.367 178.266 175.900 -0.001 0.000 1.129 114 Y CA 1.007 59.072 58.100 -0.059 0.000 1.226 114 Y CB -0.326 38.168 38.460 0.057 0.000 1.000 114 Y HN 0.220 nan 8.280 nan 0.000 0.549 115 N N -0.129 118.688 118.700 0.195 0.000 2.120 115 N HA -0.203 4.533 4.740 -0.007 0.000 0.188 115 N C 1.675 177.279 175.510 0.157 0.000 1.024 115 N CA 1.294 54.438 53.050 0.156 0.000 0.852 115 N CB -0.721 37.847 38.487 0.135 0.000 1.003 115 N HN 0.307 nan 8.380 nan 0.000 0.424 116 F N 1.701 121.655 119.950 0.006 0.000 2.206 116 F HA 0.042 4.565 4.527 -0.007 0.000 0.298 116 F C 2.219 178.004 175.800 -0.024 0.000 1.090 116 F CA 0.620 58.617 58.000 -0.004 0.000 1.323 116 F CB -0.274 38.725 39.000 -0.001 0.000 1.028 116 F HN -0.043 nan 8.300 nan 0.000 0.492 117 L N -0.255 120.904 121.223 -0.106 0.000 2.042 117 L HA -0.301 4.035 4.340 -0.007 0.000 0.210 117 L C 2.649 179.452 176.870 -0.113 0.000 1.076 117 L CA 2.058 56.779 54.840 -0.198 0.000 0.749 117 L CB -0.922 40.960 42.059 -0.295 0.000 0.893 117 L HN 0.316 nan 8.230 nan 0.000 0.432 118 H N 0.108 119.119 119.070 -0.098 0.000 2.357 118 H HA -0.170 4.382 4.556 -0.007 0.000 0.301 118 H C 1.974 177.236 175.328 -0.110 0.000 1.082 118 H CA 1.761 57.771 56.048 -0.063 0.000 1.342 118 H CB 0.354 30.109 29.762 -0.010 0.000 1.389 118 H HN 0.472 nan 8.280 nan 0.000 0.511 119 E N 0.513 120.625 120.200 -0.146 0.000 2.077 119 E HA -0.167 4.179 4.350 -0.007 0.000 0.193 119 E C 2.526 178.941 176.600 -0.308 0.000 0.989 119 E CA 0.680 56.949 56.400 -0.219 0.000 0.800 119 E CB 0.010 29.584 29.700 -0.211 0.000 0.746 119 E HN 0.401 nan 8.360 nan 0.000 0.452 120 L N 1.132 122.089 121.223 -0.445 0.000 1.994 120 L HA -0.217 4.119 4.340 -0.007 0.000 0.208 120 L C 2.712 179.475 176.870 -0.179 0.000 1.071 120 L CA 1.731 56.339 54.840 -0.387 0.000 0.745 120 L CB -0.339 41.430 42.059 -0.483 0.000 0.892 120 L HN 0.197 nan 8.230 nan 0.000 0.431 121 S N -0.420 115.181 115.700 -0.165 0.000 2.399 121 S HA -0.203 4.263 4.470 -0.007 0.000 0.231 121 S C 1.907 176.474 174.600 -0.056 0.000 1.022 121 S CA 1.204 59.370 58.200 -0.057 0.000 0.983 121 S CB -0.812 62.347 63.200 -0.068 0.000 0.803 121 S HN 0.430 nan 8.310 nan 0.000 0.480 122 L N 1.033 122.153 121.223 -0.170 0.000 2.056 122 L HA -0.040 4.296 4.340 -0.007 0.000 0.207 122 L C 3.163 179.989 176.870 -0.074 0.000 1.078 122 L CA 1.484 56.238 54.840 -0.142 0.000 0.749 122 L CB -0.609 41.331 42.059 -0.197 0.000 0.901 122 L HN 0.325 nan 8.230 nan 0.000 0.433 123 E N -0.313 119.849 120.200 -0.065 0.000 2.031 123 E HA -0.264 4.082 4.350 -0.007 0.000 0.193 123 E C 2.088 178.702 176.600 0.023 0.000 0.994 123 E CA 1.588 57.973 56.400 -0.026 0.000 0.800 123 E CB -0.379 29.302 29.700 -0.031 0.000 0.752 123 E HN 0.418 nan 8.360 nan 0.000 0.447 124 Y N 2.095 122.347 120.300 -0.080 0.000 2.114 124 Y HA -0.296 4.250 4.550 -0.007 0.000 0.282 124 Y C 2.683 178.558 175.900 -0.042 0.000 1.165 124 Y CA 2.667 60.735 58.100 -0.053 0.000 1.148 124 Y CB -0.697 37.729 38.460 -0.056 0.000 0.972 124 Y HN 0.129 nan 8.280 nan 0.000 0.504 125 T N -1.669 112.823 114.554 -0.104 0.000 2.904 125 T HA -0.098 4.248 4.350 -0.007 0.000 0.267 125 T C 1.968 176.582 174.700 -0.143 0.000 1.059 125 T CA 1.192 63.179 62.100 -0.188 0.000 1.137 125 T CB -0.395 68.428 68.868 -0.076 0.000 0.879 125 T HN 0.391 nan 8.240 nan 0.000 0.467 126 R N 0.489 120.934 120.500 -0.092 0.000 2.091 126 R HA 0.001 4.337 4.340 -0.007 0.000 0.238 126 R C 2.813 179.065 176.300 -0.080 0.000 1.136 126 R CA 1.625 57.681 56.100 -0.072 0.000 0.959 126 R CB -0.318 29.952 30.300 -0.050 0.000 0.856 126 R HN 0.323 nan 8.270 nan 0.000 0.437 127 R N 1.434 121.880 120.500 -0.091 0.000 2.080 127 R HA -0.115 4.221 4.340 -0.007 0.000 0.236 127 R C 1.902 178.131 176.300 -0.119 0.000 1.137 127 R CA 1.765 57.813 56.100 -0.086 0.000 0.943 127 R CB -0.056 30.203 30.300 -0.070 0.000 0.846 127 R HN 0.060 nan 8.270 nan 0.000 0.431 128 K N 0.112 120.388 120.400 -0.206 0.000 2.209 128 K HA -0.112 4.204 4.320 -0.007 0.000 0.204 128 K C 1.999 178.521 176.600 -0.130 0.000 1.048 128 K CA 0.999 57.163 56.287 -0.204 0.000 0.940 128 K CB -0.127 32.170 32.500 -0.338 0.000 0.729 128 K HN 0.237 nan 8.250 nan 0.000 0.451 129 L N 0.713 121.868 121.223 -0.113 0.000 1.988 129 L HA -0.192 4.144 4.340 -0.007 0.000 0.207 129 L C 2.528 179.364 176.870 -0.057 0.000 1.071 129 L CA 1.491 56.286 54.840 -0.075 0.000 0.744 129 L CB -0.401 41.620 42.059 -0.064 0.000 0.893 129 L HN 0.238 nan 8.230 nan 0.000 0.433 130 R N -0.231 120.237 120.500 -0.054 0.000 2.094 130 R HA -0.210 4.126 4.340 -0.007 0.000 0.239 130 R C 2.446 178.725 176.300 -0.036 0.000 1.137 130 R CA 2.030 58.107 56.100 -0.039 0.000 0.943 130 R CB -0.567 29.712 30.300 -0.034 0.000 0.850 130 R HN 0.455 nan 8.270 nan 0.000 0.433 131 S N 0.187 115.861 115.700 -0.043 0.000 2.428 131 S HA -0.023 4.442 4.470 -0.007 0.000 0.230 131 S C 2.108 176.690 174.600 -0.031 0.000 1.014 131 S CA 0.876 59.056 58.200 -0.034 0.000 0.957 131 S CB 0.092 63.270 63.200 -0.037 0.000 0.784 131 S HN 0.372 nan 8.310 nan 0.000 0.499 132 A N 1.461 124.258 122.820 -0.040 0.000 1.968 132 A HA 0.472 4.788 4.320 -0.007 0.000 0.217 132 A C 2.479 180.048 177.584 -0.026 0.000 1.169 132 A CA 1.350 53.367 52.037 -0.032 0.000 0.638 132 A CB -1.263 17.713 19.000 -0.040 0.000 0.812 132 A HN 0.859 nan 8.150 nan 0.000 0.446 133 A N -0.602 122.201 122.820 -0.029 0.000 1.929 133 A HA -0.133 4.183 4.320 -0.007 0.000 0.216 133 A C 2.111 179.683 177.584 -0.019 0.000 1.176 133 A CA 1.401 53.423 52.037 -0.025 0.000 0.628 133 A CB -0.463 18.521 19.000 -0.027 0.000 0.816 133 A HN 0.620 nan 8.150 nan 0.000 0.444 134 Q N -0.179 119.611 119.800 -0.017 0.000 2.050 134 Q HA -0.182 4.154 4.340 -0.007 0.000 0.202 134 Q C 2.050 178.047 176.000 -0.006 0.000 0.980 134 Q CA 1.736 57.532 55.803 -0.011 0.000 0.840 134 Q CB -0.215 28.517 28.738 -0.011 0.000 0.898 134 Q HN 0.639 nan 8.270 nan 0.000 0.424 135 K N 0.572 120.969 120.400 -0.005 0.000 2.057 135 K HA -0.159 4.157 4.320 -0.007 0.000 0.207 135 K C 2.173 178.778 176.600 0.009 0.000 1.049 135 K CA 1.099 57.388 56.287 0.003 0.000 0.931 135 K CB -0.183 32.319 32.500 0.003 0.000 0.714 135 K HN 0.090 nan 8.250 nan 0.000 0.440 136 R N 1.679 122.179 120.500 0.000 0.000 2.096 136 R HA -0.196 4.140 4.340 -0.007 0.000 0.240 136 R C 1.227 177.525 176.300 -0.003 0.000 1.139 136 R CA 2.500 58.598 56.100 -0.003 0.000 0.952 136 R CB -0.312 29.975 30.300 -0.023 0.000 0.854 136 R HN 0.325 nan 8.270 nan 0.000 0.436 137 D N -0.221 120.174 120.400 -0.007 0.000 2.349 137 D HA -0.052 4.584 4.640 -0.007 0.000 0.215 137 D C 2.060 178.364 176.300 0.007 0.000 1.016 137 D CA 0.212 54.209 54.000 -0.006 0.000 0.870 137 D CB -0.173 40.618 40.800 -0.014 0.000 0.917 137 D HN 0.312 nan 8.370 nan 0.000 0.524 138 L N -0.073 121.157 121.223 0.011 0.000 2.046 138 L HA -0.103 4.233 4.340 -0.007 0.000 0.208 138 L C 2.301 179.191 176.870 0.033 0.000 1.077 138 L CA 0.957 55.807 54.840 0.017 0.000 0.747 138 L CB -0.326 41.741 42.059 0.014 0.000 0.896 138 L HN 0.112 nan 8.230 nan 0.000 0.432 139 L N -0.823 120.430 121.223 0.049 0.000 2.201 139 L HA -0.131 4.205 4.340 -0.007 0.000 0.212 139 L C 2.741 179.686 176.870 0.126 0.000 1.105 139 L CA 0.895 55.791 54.840 0.094 0.000 0.775 139 L CB -0.617 41.523 42.059 0.135 0.000 0.913 139 L HN 0.212 nan 8.230 nan 0.000 0.440 140 A N 0.650 123.514 122.820 0.073 0.000 1.898 140 A HA -0.074 4.242 4.320 -0.007 0.000 0.214 140 A C 2.157 179.772 177.584 0.053 0.000 1.183 140 A CA 1.035 53.107 52.037 0.058 0.000 0.622 140 A CB -0.516 18.478 19.000 -0.011 0.000 0.824 140 A HN 0.381 nan 8.150 nan 0.000 0.444 141 I N -0.677 119.913 120.570 0.033 0.000 2.335 141 I HA -0.279 3.887 4.170 -0.007 0.000 0.251 141 I C 2.383 178.517 176.117 0.030 0.000 1.129 141 I CA 1.217 62.531 61.300 0.024 0.000 1.402 141 I CB -0.590 37.418 38.000 0.014 0.000 1.069 141 I HN 0.173 nan 8.210 nan 0.000 0.424 142 Q N 1.379 121.203 119.800 0.039 0.000 2.050 142 Q HA -0.128 4.208 4.340 -0.007 0.000 0.202 142 Q C 2.627 178.650 176.000 0.039 0.000 0.980 142 Q CA 2.019 57.841 55.803 0.032 0.000 0.840 142 Q CB -0.619 28.137 28.738 0.030 0.000 0.898 142 Q HN 0.642 nan 8.270 nan 0.000 0.424 143 A N 0.357 123.226 122.820 0.081 0.000 1.940 143 A HA -0.135 4.181 4.320 -0.007 0.000 0.219 143 A C 2.464 180.085 177.584 0.062 0.000 1.176 143 A CA 1.598 53.694 52.037 0.100 0.000 0.631 143 A CB -0.672 18.472 19.000 0.240 0.000 0.814 143 A HN 0.213 nan 8.150 nan 0.000 0.446 144 V N -0.282 119.661 119.914 0.049 0.000 2.358 144 V HA -0.239 3.877 4.120 -0.007 0.000 0.246 144 V C 2.651 178.752 176.094 0.011 0.000 1.047 144 V CA 2.260 64.576 62.300 0.026 0.000 1.035 144 V CB -0.713 31.120 31.823 0.018 0.000 0.658 144 V HN 0.534 nan 8.190 nan 0.000 0.452 145 R N -0.186 120.320 120.500 0.009 0.000 2.115 145 R HA -0.005 4.331 4.340 -0.007 0.000 0.226 145 R C 2.405 178.698 176.300 -0.012 0.000 1.100 145 R CA 1.204 57.301 56.100 -0.003 0.000 0.980 145 R CB -0.498 29.800 30.300 -0.003 0.000 0.875 145 R HN 0.521 nan 8.270 nan 0.000 0.445 146 A N 1.027 123.842 122.820 -0.008 0.000 1.933 146 A HA -0.180 4.136 4.320 -0.007 0.000 0.218 146 A C 2.122 179.690 177.584 -0.027 0.000 1.175 146 A CA 1.347 53.372 52.037 -0.019 0.000 0.628 146 A CB -0.384 18.605 19.000 -0.017 0.000 0.814 146 A HN 0.192 nan 8.150 nan 0.000 0.444 147 M N -0.356 119.234 119.600 -0.015 0.000 2.159 147 M HA -0.149 4.327 4.480 -0.007 0.000 0.263 147 M C 1.449 177.726 176.300 -0.039 0.000 1.063 147 M CA 1.560 56.846 55.300 -0.024 0.000 1.110 147 M CB -0.538 32.059 32.600 -0.005 0.000 1.374 147 M HN 0.360 nan 8.290 nan 0.000 0.411 148 D N 0.642 121.024 120.400 -0.031 0.000 2.117 148 D HA -0.165 4.471 4.640 -0.007 0.000 0.197 148 D C 1.520 177.787 176.300 -0.055 0.000 0.987 148 D CA 1.300 55.278 54.000 -0.037 0.000 0.829 148 D CB -0.541 40.243 40.800 -0.026 0.000 0.961 148 D HN 0.348 nan 8.370 nan 0.000 0.460 149 D N 0.641 121.008 120.400 -0.055 0.000 2.117 149 D HA -0.089 4.547 4.640 -0.007 0.000 0.197 149 D C 2.342 178.581 176.300 -0.103 0.000 0.987 149 D CA 0.419 54.376 54.000 -0.072 0.000 0.829 149 D CB -0.251 40.514 40.800 -0.058 0.000 0.961 149 D HN 0.290 nan 8.370 nan 0.000 0.460 150 I N 1.055 121.567 120.570 -0.097 0.000 2.252 150 I HA -0.229 3.937 4.170 -0.007 0.000 0.245 150 I C 1.866 177.888 176.117 -0.158 0.000 1.102 150 I CA 0.905 62.130 61.300 -0.126 0.000 1.385 150 I CB -0.104 37.834 38.000 -0.103 0.000 1.064 150 I HN -0.152 nan 8.210 nan 0.000 0.414 151 D N 1.086 121.410 120.400 -0.127 0.000 2.087 151 D HA -0.241 4.394 4.640 -0.007 0.000 0.192 151 D C 2.071 178.302 176.300 -0.115 0.000 0.993 151 D CA 1.317 55.246 54.000 -0.118 0.000 0.828 151 D CB -0.329 40.428 40.800 -0.070 0.000 0.968 151 D HN 0.193 nan 8.370 nan 0.000 0.448 152 K N 0.017 120.353 120.400 -0.106 0.000 2.074 152 K HA -0.162 4.154 4.320 -0.007 0.000 0.209 152 K C 1.905 178.398 176.600 -0.180 0.000 1.048 152 K CA 1.717 57.937 56.287 -0.112 0.000 0.926 152 K CB -0.136 32.307 32.500 -0.096 0.000 0.713 152 K HN 0.084 nan 8.250 nan 0.000 0.444 153 T N 1.438 115.844 114.554 -0.248 0.000 2.777 153 T HA -0.093 4.252 4.350 -0.007 0.000 0.266 153 T C 1.872 176.307 174.700 -0.442 0.000 1.040 153 T CA 1.358 63.193 62.100 -0.441 0.000 1.141 153 T CB -0.125 68.469 68.868 -0.456 0.000 0.868 153 T HN 0.195 nan 8.240 nan 0.000 0.444 154 I N 1.602 122.014 120.570 -0.263 0.000 2.163 154 I HA -0.225 3.940 4.170 -0.007 0.000 0.243 154 I C 2.276 178.296 176.117 -0.161 0.000 1.085 154 I CA 1.439 62.635 61.300 -0.173 0.000 1.347 154 I CB -0.434 37.427 38.000 -0.230 0.000 1.044 154 I HN 0.329 nan 8.210 nan 0.000 0.408 155 N N 0.351 118.970 118.700 -0.135 0.000 2.166 155 N HA -0.213 4.523 4.740 -0.007 0.000 0.186 155 N C 1.772 177.198 175.510 -0.140 0.000 1.019 155 N CA 0.819 53.793 53.050 -0.127 0.000 0.856 155 N CB -0.091 38.389 38.487 -0.012 0.000 0.993 155 N HN 0.172 nan 8.380 nan 0.000 0.426 156 L N 0.504 121.641 121.223 -0.144 0.000 1.976 156 L HA -0.058 4.278 4.340 -0.007 0.000 0.209 156 L C 1.688 178.593 176.870 0.059 0.000 1.071 156 L CA 1.623 56.408 54.840 -0.091 0.000 0.746 156 L CB -0.672 41.272 42.059 -0.193 0.000 0.890 156 L HN 0.174 nan 8.230 nan 0.000 0.432 157 F N -0.856 119.068 119.950 -0.043 0.000 2.216 157 F HA -0.214 4.309 4.527 -0.007 0.000 0.300 157 F C 2.714 178.500 175.800 -0.023 0.000 1.085 157 F CA 0.723 58.720 58.000 -0.005 0.000 1.326 157 F CB -0.340 38.666 39.000 0.009 0.000 1.027 157 F HN 0.384 nan 8.300 nan 0.000 0.497 158 S N -0.130 115.601 115.700 0.051 0.000 2.446 158 S HA -0.120 4.346 4.470 -0.007 0.000 0.225 158 S C 1.484 176.003 174.600 -0.135 0.000 1.016 158 S CA 0.762 58.896 58.200 -0.110 0.000 0.943 158 S CB -0.303 62.620 63.200 -0.462 0.000 0.786 158 S HN 0.411 nan 8.310 nan 0.000 0.508 159 E N 0.618 120.756 120.200 -0.105 0.000 2.208 159 E HA -0.042 4.304 4.350 -0.007 0.000 0.193 159 E C 2.184 178.821 176.600 0.060 0.000 0.988 159 E CA 0.723 57.107 56.400 -0.028 0.000 0.828 159 E CB -0.044 29.648 29.700 -0.015 0.000 0.763 159 E HN 0.407 nan 8.360 nan 0.000 0.478 160 R N 1.153 121.726 120.500 0.123 0.000 2.062 160 R HA -0.032 4.304 4.340 -0.007 0.000 0.229 160 R C 2.065 178.540 176.300 0.292 0.000 1.128 160 R CA 1.018 57.234 56.100 0.193 0.000 0.960 160 R CB -0.727 29.709 30.300 0.227 0.000 0.855 160 R HN 0.182 nan 8.270 nan 0.000 0.432 161 L N 0.361 121.743 121.223 0.265 0.000 2.012 161 L HA -0.194 4.142 4.340 -0.007 0.000 0.210 161 L C 2.309 179.398 176.870 0.365 0.000 1.073 161 L CA 1.859 56.883 54.840 0.306 0.000 0.748 161 L CB -0.280 41.919 42.059 0.233 0.000 0.891 161 L HN 0.282 nan 8.230 nan 0.000 0.431 162 R N -0.379 120.231 120.500 0.182 0.000 2.091 162 R HA -0.235 4.101 4.340 -0.007 0.000 0.238 162 R C 2.171 178.600 176.300 0.214 0.000 1.136 162 R CA 1.847 57.998 56.100 0.084 0.000 0.959 162 R CB -0.256 29.934 30.300 -0.183 0.000 0.856 162 R HN 0.452 nan 8.270 nan 0.000 0.437 163 E N -0.566 119.751 120.200 0.194 0.000 2.106 163 E HA -0.202 4.144 4.350 -0.007 0.000 0.192 163 E C 1.588 178.369 176.600 0.302 0.000 0.984 163 E CA 0.781 57.297 56.400 0.193 0.000 0.806 163 E CB -0.028 29.752 29.700 0.132 0.000 0.750 163 E HN 0.344 nan 8.360 nan 0.000 0.458 164 W N 0.181 121.571 121.300 0.151 0.000 2.408 164 W HA -0.193 4.464 4.660 -0.005 0.000 0.311 164 W C 1.883 178.536 176.519 0.223 0.000 1.190 164 W CA 1.071 58.510 57.345 0.157 0.000 1.321 164 W CB -1.098 28.448 29.460 0.144 0.000 1.143 164 W HN 0.121 nan 8.180 nan 0.000 0.501 165 Y N 1.483 121.993 120.300 0.350 0.000 2.421 165 Y HA -0.152 4.394 4.550 -0.006 0.000 0.292 165 Y C 2.560 178.639 175.900 0.299 0.000 1.136 165 Y CA 2.119 60.368 58.100 0.248 0.000 1.255 165 Y CB -0.576 38.027 38.460 0.238 0.000 0.991 165 Y HN -0.206 nan 8.280 nan 0.000 0.552 166 S N 0.100 115.982 115.700 0.304 0.000 2.469 166 S HA -0.131 4.335 4.470 -0.007 0.000 0.238 166 S C 1.920 176.591 174.600 0.118 0.000 0.998 166 S CA 1.200 59.507 58.200 0.177 0.000 0.957 166 S CB -0.429 62.874 63.200 0.173 0.000 0.764 166 S HN 0.493 nan 8.310 nan 0.000 0.514 167 I N 0.394 121.056 120.570 0.154 0.000 2.394 167 I HA -0.184 3.982 4.170 -0.007 0.000 0.251 167 I C 2.351 178.536 176.117 0.113 0.000 1.136 167 I CA 1.299 62.682 61.300 0.138 0.000 1.425 167 I CB -0.178 37.937 38.000 0.192 0.000 1.079 167 I HN 0.322 nan 8.210 nan 0.000 0.425 168 H N -0.180 118.849 119.070 -0.070 0.000 2.439 168 H HA 0.112 4.664 4.556 -0.007 0.000 0.299 168 H C 0.273 175.555 175.328 -0.077 0.000 1.033 168 H CA 0.764 56.730 56.048 -0.137 0.000 1.348 168 H CB 0.527 30.113 29.762 -0.294 0.000 1.449 168 H HN 0.182 nan 8.280 nan 0.000 0.544 169 F N 2.071 121.741 119.950 -0.466 0.000 2.872 169 F HA 0.269 4.792 4.527 -0.008 0.000 0.365 169 F C -2.244 173.499 175.800 -0.095 0.000 1.296 169 F CA -2.298 55.481 58.000 -0.368 0.000 1.199 169 F CB 1.423 40.170 39.000 -0.423 0.000 1.687 169 F HN 0.056 nan 8.300 nan 0.000 0.604 170 P HA -0.151 nan 4.420 nan 0.000 0.220 170 P C 0.836 178.148 177.300 0.020 0.000 1.148 170 P CA 1.283 64.432 63.100 0.082 0.000 0.803 170 P CB 0.336 32.085 31.700 0.081 0.000 0.782 171 E N -0.223 120.003 120.200 0.043 0.000 2.209 171 E HA -0.138 4.208 4.350 -0.007 0.000 0.196 171 E C 1.911 178.385 176.600 -0.210 0.000 0.993 171 E CA 0.578 56.973 56.400 -0.008 0.000 0.819 171 E CB -1.081 28.741 29.700 0.205 0.000 0.745 171 E HN 0.173 nan 8.360 nan 0.000 0.477 172 L N 0.707 121.576 121.223 -0.589 0.000 2.156 172 L HA -0.114 4.221 4.340 -0.007 0.000 0.208 172 L C 1.732 178.594 176.870 -0.013 0.000 1.095 172 L CA 1.575 56.115 54.840 -0.499 0.000 0.770 172 L CB -0.297 41.249 42.059 -0.854 0.000 0.914 172 L HN 0.032 nan 8.230 nan 0.000 0.439 173 D N 0.186 120.629 120.400 0.072 0.000 2.116 173 D HA -0.293 4.343 4.640 -0.007 0.000 0.193 173 D C 2.020 178.313 176.300 -0.011 0.000 0.998 173 D CA 2.124 56.150 54.000 0.043 0.000 0.836 173 D CB -0.011 40.792 40.800 0.006 0.000 0.951 173 D HN 0.566 nan 8.370 nan 0.000 0.449 174 K N -0.914 119.477 120.400 -0.015 0.000 2.365 174 K HA 0.036 4.352 4.320 -0.007 0.000 0.197 174 K C 1.675 178.259 176.600 -0.027 0.000 1.042 174 K CA 0.280 56.554 56.287 -0.021 0.000 0.987 174 K CB 0.054 32.544 32.500 -0.015 0.000 0.779 174 K HN 0.084 nan 8.250 nan 0.000 0.484 175 L N 0.750 121.956 121.223 -0.029 0.000 2.375 175 L HA 0.231 4.567 4.340 -0.007 0.000 0.215 175 L C 0.072 176.908 176.870 -0.058 0.000 1.108 175 L CA 0.812 55.622 54.840 -0.049 0.000 0.830 175 L CB 0.052 42.078 42.059 -0.054 0.000 0.959 175 L HN 0.167 nan 8.230 nan 0.000 0.457 176 I N -0.167 120.414 120.570 0.018 0.000 2.464 176 I HA 0.097 4.263 4.170 -0.007 0.000 0.277 176 I C 1.400 177.540 176.117 0.038 0.000 1.040 176 I CA -0.144 61.188 61.300 0.054 0.000 1.153 176 I CB 1.123 39.251 38.000 0.215 0.000 1.274 176 I HN 0.111 nan 8.210 nan 0.000 0.469 177 E N 3.063 123.247 120.200 -0.027 0.000 2.058 177 E HA -0.215 4.131 4.350 -0.007 0.000 0.194 177 E C 0.240 176.777 176.600 -0.104 0.000 0.997 177 E CA 0.999 57.360 56.400 -0.066 0.000 0.801 177 E CB -0.229 29.429 29.700 -0.071 0.000 0.746 177 E HN 0.614 nan 8.360 nan 0.000 0.450 178 D N -0.205 120.170 120.400 -0.040 0.000 2.348 178 D HA 0.030 4.666 4.640 -0.007 0.000 0.253 178 D C 0.700 177.043 176.300 0.072 0.000 1.161 178 D CA -0.008 53.971 54.000 -0.036 0.000 0.876 178 D CB 0.711 41.519 40.800 0.013 0.000 1.160 178 D HN 0.107 nan 8.370 nan 0.000 0.459 179 H N 1.862 121.010 119.070 0.129 0.000 2.389 179 H HA -0.085 4.467 4.556 -0.007 0.000 0.299 179 H C 1.523 176.950 175.328 0.165 0.000 1.081 179 H CA 0.839 56.996 56.048 0.182 0.000 1.345 179 H CB 0.421 30.337 29.762 0.257 0.000 1.393 179 H HN 0.583 nan 8.280 nan 0.000 0.520 180 E N 1.096 121.328 120.200 0.053 0.000 2.072 180 E HA -0.168 4.178 4.350 -0.007 0.000 0.191 180 E C 1.725 178.288 176.600 -0.062 0.000 0.985 180 E CA 0.915 57.142 56.400 -0.287 0.000 0.801 180 E CB 0.215 29.355 29.700 -0.933 0.000 0.750 180 E HN 0.561 nan 8.360 nan 0.000 0.452 181 E N -0.407 119.815 120.200 0.036 0.000 2.077 181 E HA -0.216 4.130 4.350 -0.007 0.000 0.193 181 E C 1.868 178.573 176.600 0.174 0.000 0.989 181 E CA 1.145 57.626 56.400 0.135 0.000 0.800 181 E CB -0.250 29.604 29.700 0.256 0.000 0.746 181 E HN 0.348 nan 8.360 nan 0.000 0.452 182 Y N 1.427 121.778 120.300 0.086 0.000 2.089 182 Y HA -0.278 4.269 4.550 -0.006 0.000 0.282 182 Y C 2.421 178.318 175.900 -0.004 0.000 1.139 182 Y CA 1.731 59.867 58.100 0.059 0.000 1.123 182 Y CB -0.467 38.045 38.460 0.086 0.000 0.980 182 Y HN 0.008 nan 8.280 nan 0.000 0.493 183 A N -0.591 122.351 122.820 0.203 0.000 1.927 183 A HA -0.293 4.023 4.320 -0.007 0.000 0.220 183 A C 2.198 179.739 177.584 -0.072 0.000 1.185 183 A CA 2.644 54.716 52.037 0.058 0.000 0.639 183 A CB -1.495 17.581 19.000 0.127 0.000 0.820 183 A HN 0.565 nan 8.150 nan 0.000 0.451 184 T N 0.036 114.557 114.554 -0.055 0.000 2.720 184 T HA -0.122 4.224 4.350 -0.007 0.000 0.268 184 T C 1.773 176.387 174.700 -0.142 0.000 1.037 184 T CA 1.586 63.623 62.100 -0.104 0.000 1.144 184 T CB -0.395 68.432 68.868 -0.069 0.000 0.864 184 T HN 0.451 nan 8.240 nan 0.000 0.444 185 I N 0.572 121.101 120.570 -0.068 0.000 2.252 185 I HA -0.137 4.029 4.170 -0.007 0.000 0.245 185 I C 2.439 178.503 176.117 -0.088 0.000 1.102 185 I CA 0.816 62.157 61.300 0.069 0.000 1.385 185 I CB -0.311 37.730 38.000 0.068 0.000 1.064 185 I HN 0.086 nan 8.210 nan 0.000 0.414 186 V N -0.280 119.425 119.914 -0.348 0.000 2.261 186 V HA -0.308 3.808 4.120 -0.007 0.000 0.246 186 V C 2.564 178.509 176.094 -0.248 0.000 1.047 186 V CA 2.239 64.283 62.300 -0.426 0.000 1.015 186 V CB -0.778 30.676 31.823 -0.615 0.000 0.642 186 V HN 0.471 nan 8.190 nan 0.000 0.446 187 S N -0.590 114.966 115.700 -0.240 0.000 2.359 187 S HA -0.237 4.228 4.470 -0.007 0.000 0.224 187 S C 2.258 176.679 174.600 -0.298 0.000 1.035 187 S CA 1.573 59.639 58.200 -0.223 0.000 1.018 187 S CB -0.247 62.842 63.200 -0.186 0.000 0.876 187 S HN 0.425 nan 8.310 nan 0.000 0.448 188 R N -0.677 119.540 120.500 -0.472 0.000 2.062 188 R HA 0.086 4.422 4.340 -0.007 0.000 0.226 188 R C 1.722 177.530 176.300 -0.820 0.000 1.125 188 R CA 1.520 57.115 56.100 -0.840 0.000 0.966 188 R CB -0.493 28.888 30.300 -1.532 0.000 0.861 188 R HN 0.591 nan 8.270 nan 0.000 0.433 189 F N -1.560 118.359 119.950 -0.051 0.000 2.712 189 F HA 0.261 4.785 4.527 -0.005 0.000 0.297 189 F C 1.755 177.627 175.800 0.120 0.000 1.114 189 F CA 0.251 58.257 58.000 0.010 0.000 1.305 189 F CB 0.057 39.106 39.000 0.082 0.000 1.086 189 F HN 0.207 nan 8.300 nan 0.000 0.599 190 G N 0.746 109.676 108.800 0.217 0.000 2.815 190 G HA2 -0.328 3.628 3.960 -0.007 0.000 0.326 190 G HA3 -0.328 3.628 3.960 -0.007 0.000 0.326 190 G C -0.083 175.074 174.900 0.428 0.000 1.191 190 G CA 0.369 45.616 45.100 0.246 0.000 0.965 190 G HN 0.222 nan 8.290 nan 0.000 0.564 191 D N 2.333 122.990 120.400 0.428 0.000 2.586 191 D HA 0.142 4.778 4.640 -0.007 0.000 0.234 191 D C 1.989 178.535 176.300 0.409 0.000 1.132 191 D CA 0.685 54.911 54.000 0.376 0.000 0.860 191 D CB 0.595 41.471 40.800 0.127 0.000 1.159 191 D HN 0.701 nan 8.370 nan 0.000 0.490 192 R N 2.217 122.962 120.500 0.410 0.000 2.249 192 R HA -0.093 4.242 4.340 -0.007 0.000 0.230 192 R C 1.619 177.853 176.300 -0.111 0.000 1.121 192 R CA 1.386 57.478 56.100 -0.013 0.000 0.997 192 R CB -0.324 29.560 30.300 -0.692 0.000 0.867 192 R HN 0.369 nan 8.270 nan 0.000 0.465 193 G N -0.129 108.607 108.800 -0.106 0.000 2.572 193 G HA2 -0.109 3.847 3.960 -0.007 0.000 0.216 193 G HA3 -0.109 3.847 3.960 -0.007 0.000 0.216 193 G C 0.892 175.652 174.900 -0.232 0.000 1.133 193 G CA -0.099 44.869 45.100 -0.220 0.000 0.791 193 G HN 0.340 nan 8.290 nan 0.000 0.538 194 F N 0.453 120.423 119.950 0.033 0.000 2.615 194 F HA 0.330 4.855 4.527 -0.003 0.000 0.297 194 F C 1.062 176.838 175.800 -0.041 0.000 1.124 194 F CA -0.433 57.588 58.000 0.035 0.000 1.451 194 F CB 0.134 39.205 39.000 0.118 0.000 1.103 194 F HN -0.112 nan 8.300 nan 0.000 0.569 195 L N 1.879 123.144 121.223 0.070 0.000 2.534 195 L HA 0.092 4.428 4.340 -0.007 0.000 0.271 195 L C 0.583 177.396 176.870 -0.094 0.000 1.178 195 L CA -0.038 54.738 54.840 -0.107 0.000 0.907 195 L CB -0.091 41.935 42.059 -0.056 0.000 1.164 195 L HN 0.095 nan 8.230 nan 0.000 0.482 196 T N -0.942 113.524 114.554 -0.148 0.000 2.926 196 T HA 0.519 4.865 4.350 -0.007 0.000 0.289 196 T C 1.203 175.847 174.700 -0.094 0.000 1.054 196 T CA -0.894 61.156 62.100 -0.084 0.000 1.015 196 T CB 1.476 70.314 68.868 -0.049 0.000 1.167 196 T HN 0.320 nan 8.240 nan 0.000 0.526 197 I N 0.743 121.284 120.570 -0.049 0.000 2.127 197 I HA -0.187 3.979 4.170 -0.007 0.000 0.241 197 I C 1.951 178.039 176.117 -0.048 0.000 1.075 197 I CA 1.881 63.161 61.300 -0.032 0.000 1.334 197 I CB -0.617 37.375 38.000 -0.013 0.000 1.040 197 I HN 0.725 nan 8.210 nan 0.000 0.405 198 D N 0.366 120.739 120.400 -0.044 0.000 2.178 198 D HA -0.179 4.457 4.640 -0.007 0.000 0.201 198 D C 2.248 178.516 176.300 -0.053 0.000 0.980 198 D CA 1.553 55.532 54.000 -0.035 0.000 0.842 198 D CB -0.284 40.506 40.800 -0.017 0.000 0.948 198 D HN 0.416 nan 8.370 nan 0.000 0.472 199 S N 0.175 115.809 115.700 -0.111 0.000 2.414 199 S HA -0.006 4.460 4.470 -0.007 0.000 0.227 199 S C 1.920 176.390 174.600 -0.218 0.000 1.022 199 S CA 0.179 58.285 58.200 -0.156 0.000 0.958 199 S CB -0.542 62.431 63.200 -0.378 0.000 0.797 199 S HN 0.216 nan 8.310 nan 0.000 0.493 200 L N 0.758 121.827 121.223 -0.257 0.000 2.291 200 L HA 0.084 4.420 4.340 -0.007 0.000 0.214 200 L C 2.579 179.325 176.870 -0.207 0.000 1.120 200 L CA 0.915 55.626 54.840 -0.216 0.000 0.799 200 L CB -0.297 41.723 42.059 -0.064 0.000 0.925 200 L HN 0.310 nan 8.230 nan 0.000 0.446 201 K N 0.138 120.470 120.400 -0.113 0.000 2.211 201 K HA -0.153 4.162 4.320 -0.007 0.000 0.203 201 K C 1.687 178.224 176.600 -0.106 0.000 1.050 201 K CA 0.950 57.186 56.287 -0.086 0.000 0.945 201 K CB -0.001 32.477 32.500 -0.037 0.000 0.732 201 K HN 0.350 nan 8.250 nan 0.000 0.451 202 E N 0.555 120.707 120.200 -0.080 0.000 2.396 202 E HA -0.146 4.200 4.350 -0.007 0.000 0.200 202 E C 1.105 177.634 176.600 -0.118 0.000 1.023 202 E CA 0.653 57.021 56.400 -0.053 0.000 0.857 202 E CB 0.033 29.752 29.700 0.031 0.000 0.775 202 E HN 0.338 nan 8.360 nan 0.000 0.525 203 L N -1.310 119.754 121.223 -0.265 0.000 2.766 203 L HA 0.294 4.630 4.340 -0.007 0.000 0.242 203 L C 1.222 177.841 176.870 -0.418 0.000 1.136 203 L CA 0.196 54.785 54.840 -0.418 0.000 0.933 203 L CB 0.352 41.970 42.059 -0.734 0.000 1.241 203 L HN 0.159 nan 8.230 nan 0.000 0.522 204 G N 0.866 109.508 108.800 -0.262 0.000 2.147 204 G HA2 -0.289 3.667 3.960 -0.007 0.000 0.244 204 G HA3 -0.289 3.667 3.960 -0.007 0.000 0.244 204 G C 0.137 175.085 174.900 0.081 0.000 1.005 204 G CA -0.264 44.790 45.100 -0.076 0.000 0.713 204 G HN 0.293 nan 8.290 nan 0.000 0.515 205 F N 1.321 121.278 119.950 0.012 0.000 2.429 205 F HA 0.333 4.857 4.527 -0.005 0.000 0.348 205 F C 1.279 177.083 175.800 0.005 0.000 1.109 205 F CA -0.693 57.312 58.000 0.009 0.000 1.232 205 F CB 0.602 39.608 39.000 0.011 0.000 1.157 205 F HN 0.319 nan 8.300 nan 0.000 0.564 206 N N 1.209 120.032 118.700 0.206 0.000 2.418 206 N HA 0.073 4.809 4.740 -0.007 0.000 0.283 206 N C 0.516 176.080 175.510 0.090 0.000 1.267 206 N CA -0.468 52.647 53.050 0.109 0.000 0.975 206 N CB 0.283 38.812 38.487 0.070 0.000 1.167 206 N HN 0.428 nan 8.380 nan 0.000 0.581 207 E N -0.500 119.734 120.200 0.055 0.000 2.070 207 E HA -0.229 4.117 4.350 -0.007 0.000 0.197 207 E C 1.759 178.380 176.600 0.035 0.000 1.004 207 E CA 1.913 58.338 56.400 0.042 0.000 0.805 207 E CB -0.341 29.375 29.700 0.027 0.000 0.744 207 E HN 0.643 nan 8.360 nan 0.000 0.451 208 Q N -0.205 119.609 119.800 0.024 0.000 2.046 208 Q HA -0.009 4.327 4.340 -0.007 0.000 0.200 208 Q C 2.187 178.186 176.000 -0.002 0.000 0.975 208 Q CA 1.146 56.954 55.803 0.008 0.000 0.836 208 Q CB -0.173 28.564 28.738 -0.002 0.000 0.896 208 Q HN 0.076 nan 8.270 nan 0.000 0.428 209 R N 0.351 120.841 120.500 -0.016 0.000 2.080 209 R HA -0.090 4.246 4.340 -0.007 0.000 0.236 209 R C 2.325 178.626 176.300 0.002 0.000 1.137 209 R CA 1.418 57.474 56.100 -0.073 0.000 0.943 209 R CB -0.673 29.505 30.300 -0.202 0.000 0.846 209 R HN 0.340 nan 8.270 nan 0.000 0.431 210 I N 1.230 121.853 120.570 0.088 0.000 2.127 210 I HA -0.321 3.845 4.170 -0.007 0.000 0.241 210 I C 1.681 177.838 176.117 0.067 0.000 1.075 210 I CA 1.591 62.961 61.300 0.117 0.000 1.334 210 I CB -0.441 37.627 38.000 0.113 0.000 1.040 210 I HN 0.171 nan 8.210 nan 0.000 0.405 211 N N 0.446 119.172 118.700 0.044 0.000 2.223 211 N HA -0.126 4.610 4.740 -0.007 0.000 0.185 211 N C 1.847 177.376 175.510 0.031 0.000 1.016 211 N CA 0.897 53.965 53.050 0.030 0.000 0.863 211 N CB -0.180 38.319 38.487 0.020 0.000 0.983 211 N HN 0.212 nan 8.380 nan 0.000 0.429 212 R N 0.235 120.751 120.500 0.027 0.000 2.073 212 R HA -0.016 4.320 4.340 -0.007 0.000 0.234 212 R C 1.964 178.302 176.300 0.064 0.000 1.134 212 R CA 1.085 57.203 56.100 0.030 0.000 0.952 212 R CB -0.433 29.871 30.300 0.005 0.000 0.850 212 R HN 0.262 nan 8.270 nan 0.000 0.433 213 I N 0.810 121.428 120.570 0.080 0.000 2.202 213 I HA -0.288 3.878 4.170 -0.007 0.000 0.242 213 I C 2.243 178.464 176.117 0.174 0.000 1.091 213 I CA 1.202 62.597 61.300 0.159 0.000 1.368 213 I CB -0.163 37.937 38.000 0.166 0.000 1.058 213 I HN 0.139 nan 8.210 nan 0.000 0.410 214 L N -0.145 121.133 121.223 0.092 0.000 2.083 214 L HA -0.253 4.083 4.340 -0.007 0.000 0.209 214 L C 2.243 179.124 176.870 0.017 0.000 1.083 214 L CA 1.253 56.115 54.840 0.037 0.000 0.752 214 L CB -0.665 41.403 42.059 0.014 0.000 0.899 214 L HN 0.341 nan 8.230 nan 0.000 0.433 215 D N 0.073 120.494 120.400 0.035 0.000 2.117 215 D HA -0.157 4.479 4.640 -0.007 0.000 0.198 215 D C 2.155 178.475 176.300 0.034 0.000 0.982 215 D CA 1.455 55.469 54.000 0.024 0.000 0.828 215 D CB 0.319 41.136 40.800 0.028 0.000 0.967 215 D HN 0.308 nan 8.370 nan 0.000 0.464 216 A N 1.004 123.883 122.820 0.098 0.000 1.933 216 A HA -0.054 4.262 4.320 -0.007 0.000 0.218 216 A C 2.320 179.945 177.584 0.069 0.000 1.175 216 A CA 2.076 54.217 52.037 0.173 0.000 0.628 216 A CB -0.563 18.637 19.000 0.334 0.000 0.814 216 A HN 0.277 nan 8.150 nan 0.000 0.444 217 A N -0.652 122.100 122.820 -0.114 0.000 1.930 217 A HA -0.110 4.206 4.320 -0.007 0.000 0.217 217 A C 2.169 179.572 177.584 -0.302 0.000 1.175 217 A CA 1.780 53.505 52.037 -0.520 0.000 0.627 217 A CB -0.346 18.357 19.000 -0.495 0.000 0.815 217 A HN 0.348 nan 8.150 nan 0.000 0.443 218 K N 0.358 120.665 120.400 -0.155 0.000 2.025 218 K HA -0.077 4.239 4.320 -0.007 0.000 0.207 218 K C 1.105 177.651 176.600 -0.091 0.000 1.049 218 K CA 1.587 57.808 56.287 -0.110 0.000 0.933 218 K CB -0.170 32.291 32.500 -0.065 0.000 0.714 218 K HN 0.513 nan 8.250 nan 0.000 0.438 219 K N 0.815 121.179 120.400 -0.061 0.000 2.437 219 K HA 0.086 4.402 4.320 -0.007 0.000 0.198 219 K C 0.540 177.119 176.600 -0.035 0.000 1.024 219 K CA -0.238 56.026 56.287 -0.037 0.000 1.148 219 K CB 0.632 33.126 32.500 -0.010 0.000 0.860 219 K HN -0.069 nan 8.250 nan 0.000 0.515 220 S N 0.704 116.358 115.700 -0.077 0.000 2.563 220 S HA 0.053 4.519 4.470 -0.007 0.000 0.284 220 S C 1.068 175.641 174.600 -0.045 0.000 1.331 220 S CA -0.235 57.926 58.200 -0.064 0.000 1.047 220 S CB 0.363 63.429 63.200 -0.223 0.000 0.859 220 S HN 0.245 nan 8.310 nan 0.000 0.514 221 I N 3.217 123.785 120.570 -0.002 0.000 3.603 221 I HA 0.214 4.380 4.170 -0.007 0.000 0.297 221 I C 1.598 177.712 176.117 -0.005 0.000 1.269 221 I CA 0.195 61.495 61.300 0.000 0.000 1.361 221 I CB -0.394 37.618 38.000 0.021 0.000 1.063 221 I HN 0.760 nan 8.210 nan 0.000 0.448 222 G N 0.673 109.460 108.800 -0.021 0.000 2.716 222 G HA2 0.396 4.352 3.960 -0.007 0.000 0.251 222 G HA3 0.396 4.352 3.960 -0.007 0.000 0.251 222 G C -0.098 174.799 174.900 -0.006 0.000 1.224 222 G CA 0.014 45.102 45.100 -0.020 0.000 0.891 222 G HN 0.319 nan 8.290 nan 0.000 0.561 223 A N -0.033 122.817 122.820 0.050 0.000 2.302 223 A HA 0.530 4.846 4.320 -0.007 0.000 0.285 223 A C 0.022 177.697 177.584 0.151 0.000 1.105 223 A CA -0.549 51.534 52.037 0.076 0.000 0.816 223 A CB 0.514 19.559 19.000 0.075 0.000 1.067 223 A HN 0.583 nan 8.150 nan 0.000 0.489 224 D N 0.169 120.625 120.400 0.094 0.000 2.372 224 D HA 0.471 5.107 4.640 -0.007 0.000 0.243 224 D C -0.363 175.962 176.300 0.040 0.000 1.121 224 D CA 0.894 54.943 54.000 0.082 0.000 0.898 224 D CB 0.804 41.622 40.800 0.031 0.000 1.202 224 D HN 0.376 nan 8.370 nan 0.000 0.428 225 I N 0.370 120.917 120.570 -0.039 0.000 2.865 225 I HA 0.163 4.329 4.170 -0.007 0.000 0.302 225 I C 0.133 176.209 176.117 -0.069 0.000 1.140 225 I CA -0.645 60.610 61.300 -0.076 0.000 1.021 225 I CB 1.990 39.877 38.000 -0.188 0.000 1.233 225 I HN 0.332 nan 8.210 nan 0.000 0.427 226 S N 2.170 117.853 115.700 -0.029 0.000 2.693 226 S HA 0.360 4.826 4.470 -0.007 0.000 0.276 226 S C 0.622 175.213 174.600 -0.014 0.000 1.192 226 S CA -0.571 57.621 58.200 -0.013 0.000 0.994 226 S CB 1.560 64.763 63.200 0.007 0.000 1.012 226 S HN 0.677 nan 8.310 nan 0.000 0.550 227 E N 0.284 120.485 120.200 0.002 0.000 2.153 227 E HA -0.146 4.200 4.350 -0.007 0.000 0.194 227 E C 0.918 177.518 176.600 -0.001 0.000 0.988 227 E CA 1.193 57.597 56.400 0.007 0.000 0.811 227 E CB -0.087 29.625 29.700 0.020 0.000 0.746 227 E HN 0.597 nan 8.360 nan 0.000 0.466 228 D N 0.679 121.083 120.400 0.008 0.000 2.117 228 D HA -0.142 4.494 4.640 -0.007 0.000 0.198 228 D C 1.446 177.761 176.300 0.024 0.000 0.982 228 D CA 0.895 54.904 54.000 0.016 0.000 0.828 228 D CB -0.211 40.606 40.800 0.027 0.000 0.967 228 D HN 0.127 nan 8.370 nan 0.000 0.464 229 D N 0.501 120.919 120.400 0.031 0.000 2.087 229 D HA -0.131 4.505 4.640 -0.007 0.000 0.192 229 D C 2.433 178.707 176.300 -0.044 0.000 0.993 229 D CA 0.544 54.574 54.000 0.051 0.000 0.828 229 D CB -0.495 40.340 40.800 0.059 0.000 0.968 229 D HN 0.231 nan 8.370 nan 0.000 0.448 230 L N 0.652 121.832 121.223 -0.071 0.000 2.043 230 L HA -0.208 4.128 4.340 -0.007 0.000 0.212 230 L C 2.677 179.469 176.870 -0.129 0.000 1.075 230 L CA 1.066 55.846 54.840 -0.100 0.000 0.752 230 L CB -0.572 41.460 42.059 -0.046 0.000 0.891 230 L HN 0.015 nan 8.230 nan 0.000 0.432 231 S N -0.420 115.231 115.700 -0.082 0.000 2.359 231 S HA -0.247 4.219 4.470 -0.007 0.000 0.224 231 S C 2.126 176.662 174.600 -0.107 0.000 1.035 231 S CA 1.470 59.623 58.200 -0.077 0.000 1.018 231 S CB -0.151 63.027 63.200 -0.037 0.000 0.876 231 S HN 0.472 nan 8.310 nan 0.000 0.448 232 A N 1.269 124.035 122.820 -0.090 0.000 1.902 232 A HA -0.072 4.243 4.320 -0.007 0.000 0.217 232 A C 2.238 179.599 177.584 -0.371 0.000 1.181 232 A CA 1.812 53.807 52.037 -0.071 0.000 0.623 232 A CB -0.701 18.393 19.000 0.158 0.000 0.818 232 A HN 0.641 nan 8.150 nan 0.000 0.443 233 M N -0.904 118.252 119.600 -0.740 0.000 2.149 233 M HA -0.161 4.315 4.480 -0.007 0.000 0.261 233 M C 2.207 178.229 176.300 -0.464 0.000 1.064 233 M CA 1.406 56.094 55.300 -1.020 0.000 1.102 233 M CB -0.360 31.711 32.600 -0.881 0.000 1.369 233 M HN 0.312 nan 8.290 nan 0.000 0.408 234 R N -0.017 120.305 120.500 -0.296 0.000 2.189 234 R HA -0.029 4.307 4.340 -0.007 0.000 0.223 234 R C 1.999 178.208 176.300 -0.152 0.000 1.092 234 R CA 1.097 57.080 56.100 -0.194 0.000 0.989 234 R CB -0.381 29.829 30.300 -0.150 0.000 0.876 234 R HN 0.494 nan 8.270 nan 0.000 0.457 235 M N -0.101 119.411 119.600 -0.147 0.000 2.159 235 M HA -0.159 4.317 4.480 -0.007 0.000 0.263 235 M C 1.839 178.065 176.300 -0.124 0.000 1.063 235 M CA 1.497 56.734 55.300 -0.105 0.000 1.110 235 M CB -0.231 32.328 32.600 -0.068 0.000 1.374 235 M HN 0.022 nan 8.290 nan 0.000 0.411 236 I N 0.521 121.000 120.570 -0.153 0.000 2.233 236 I HA -0.151 4.015 4.170 -0.007 0.000 0.243 236 I C 2.678 178.742 176.117 -0.089 0.000 1.093 236 I CA 1.435 62.633 61.300 -0.169 0.000 1.380 236 I CB -0.918 37.020 38.000 -0.103 0.000 1.067 236 I HN 0.173 nan 8.210 nan 0.000 0.413 237 A N 0.543 123.311 122.820 -0.087 0.000 1.892 237 A HA -0.246 4.070 4.320 -0.007 0.000 0.218 237 A C 2.148 179.719 177.584 -0.022 0.000 1.188 237 A CA 2.170 54.178 52.037 -0.048 0.000 0.631 237 A CB -0.817 18.112 19.000 -0.119 0.000 0.822 237 A HN 0.474 nan 8.150 nan 0.000 0.447 238 N N -0.619 118.051 118.700 -0.049 0.000 2.270 238 N HA -0.083 4.653 4.740 -0.007 0.000 0.181 238 N C 1.691 177.209 175.510 0.014 0.000 1.016 238 N CA 1.698 54.731 53.050 -0.028 0.000 0.870 238 N CB -0.652 37.805 38.487 -0.050 0.000 0.979 238 N HN 0.501 nan 8.380 nan 0.000 0.431 239 T N 1.801 116.361 114.554 0.010 0.000 2.788 239 T HA 0.005 4.351 4.350 -0.007 0.000 0.268 239 T C 2.111 176.900 174.700 0.147 0.000 1.044 239 T CA 0.648 62.784 62.100 0.060 0.000 1.139 239 T CB -0.081 68.789 68.868 0.003 0.000 0.867 239 T HN 0.178 nan 8.240 nan 0.000 0.454 240 I N 0.757 121.428 120.570 0.170 0.000 2.179 240 I HA -0.143 4.023 4.170 -0.007 0.000 0.242 240 I C 2.283 178.569 176.117 0.282 0.000 1.088 240 I CA 1.190 62.636 61.300 0.243 0.000 1.357 240 I CB -0.454 37.701 38.000 0.257 0.000 1.051 240 I HN 0.193 nan 8.210 nan 0.000 0.409 241 L N 0.244 121.586 121.223 0.199 0.000 2.012 241 L HA -0.269 4.066 4.340 -0.007 0.000 0.210 241 L C 2.239 179.205 176.870 0.160 0.000 1.073 241 L CA 1.379 56.322 54.840 0.172 0.000 0.748 241 L CB -0.897 41.195 42.059 0.056 0.000 0.891 241 L HN 0.284 nan 8.230 nan 0.000 0.431 242 D N 0.267 120.732 120.400 0.108 0.000 2.123 242 D HA -0.171 4.465 4.640 -0.007 0.000 0.196 242 D C 2.389 178.743 176.300 0.089 0.000 0.992 242 D CA 1.253 55.302 54.000 0.081 0.000 0.833 242 D CB -0.226 40.609 40.800 0.058 0.000 0.954 242 D HN 0.285 nan 8.370 nan 0.000 0.455 243 L N -0.606 120.674 121.223 0.096 0.000 2.093 243 L HA -0.178 4.158 4.340 -0.007 0.000 0.208 243 L C 2.400 179.271 176.870 0.001 0.000 1.085 243 L CA 0.877 55.736 54.840 0.032 0.000 0.755 243 L CB -0.513 41.544 42.059 -0.003 0.000 0.904 243 L HN 0.063 nan 8.230 nan 0.000 0.435 244 Y N 0.323 120.651 120.300 0.046 0.000 2.165 244 Y HA -0.288 4.258 4.550 -0.008 0.000 0.286 244 Y C 2.529 178.447 175.900 0.031 0.000 1.155 244 Y CA 1.974 60.099 58.100 0.042 0.000 1.164 244 Y CB -0.368 38.121 38.460 0.048 0.000 0.978 244 Y HN 0.236 nan 8.280 nan 0.000 0.513 245 N N 0.004 118.814 118.700 0.183 0.000 2.084 245 N HA -0.184 4.552 4.740 -0.007 0.000 0.190 245 N C 1.637 177.189 175.510 0.069 0.000 1.030 245 N CA 1.490 54.603 53.050 0.106 0.000 0.849 245 N CB -0.294 38.239 38.487 0.076 0.000 1.012 245 N HN 0.198 nan 8.380 nan 0.000 0.423 246 I N 0.234 120.834 120.570 0.050 0.000 2.286 246 I HA -0.215 3.951 4.170 -0.007 0.000 0.248 246 I C 2.497 178.624 176.117 0.017 0.000 1.115 246 I CA 0.768 62.082 61.300 0.023 0.000 1.392 246 I CB -0.129 37.876 38.000 0.009 0.000 1.065 246 I HN 0.163 nan 8.210 nan 0.000 0.418 247 R N 0.756 121.263 120.500 0.012 0.000 2.073 247 R HA -0.146 4.190 4.340 -0.007 0.000 0.234 247 R C 2.480 178.803 176.300 0.039 0.000 1.134 247 R CA 1.455 57.558 56.100 0.005 0.000 0.952 247 R CB -0.088 30.190 30.300 -0.037 0.000 0.850 247 R HN 0.296 nan 8.270 nan 0.000 0.433 248 R N 0.049 120.587 120.500 0.063 0.000 2.081 248 R HA -0.075 4.261 4.340 -0.007 0.000 0.235 248 R C 1.979 178.315 176.300 0.060 0.000 1.131 248 R CA 1.535 57.676 56.100 0.068 0.000 0.960 248 R CB -0.348 30.000 30.300 0.079 0.000 0.856 248 R HN 0.295 nan 8.270 nan 0.000 0.436 249 N N 0.817 119.549 118.700 0.054 0.000 2.223 249 N HA -0.127 4.609 4.740 -0.007 0.000 0.185 249 N C 1.799 177.356 175.510 0.078 0.000 1.016 249 N CA 1.002 54.085 53.050 0.055 0.000 0.863 249 N CB -0.106 38.402 38.487 0.035 0.000 0.983 249 N HN 0.238 nan 8.380 nan 0.000 0.429 250 L N 0.620 121.884 121.223 0.068 0.000 2.156 250 L HA -0.030 4.306 4.340 -0.007 0.000 0.208 250 L C 2.162 179.115 176.870 0.139 0.000 1.095 250 L CA 0.634 55.536 54.840 0.103 0.000 0.770 250 L CB -0.323 41.769 42.059 0.055 0.000 0.914 250 L HN 0.241 nan 8.230 nan 0.000 0.439 251 N N 0.260 119.013 118.700 0.087 0.000 2.244 251 N HA -0.172 4.564 4.740 -0.007 0.000 0.183 251 N C 1.446 176.994 175.510 0.063 0.000 1.016 251 N CA 0.971 54.061 53.050 0.067 0.000 0.866 251 N CB 0.113 38.629 38.487 0.049 0.000 0.980 251 N HN 0.348 nan 8.380 nan 0.000 0.430 252 N N 0.567 119.313 118.700 0.076 0.000 2.058 252 N HA -0.184 4.552 4.740 -0.007 0.000 0.191 252 N C 1.632 177.191 175.510 0.081 0.000 1.037 252 N CA 0.832 53.922 53.050 0.066 0.000 0.848 252 N CB -0.972 37.556 38.487 0.067 0.000 1.021 252 N HN 0.400 nan 8.380 nan 0.000 0.422 253 Y N 1.697 122.000 120.300 0.005 0.000 2.114 253 Y HA -0.184 4.362 4.550 -0.006 0.000 0.282 253 Y C 2.368 178.269 175.900 0.001 0.000 1.165 253 Y CA 1.434 59.536 58.100 0.003 0.000 1.148 253 Y CB -0.407 38.054 38.460 0.002 0.000 0.972 253 Y HN 0.039 nan 8.280 nan 0.000 0.504 254 L N 0.165 121.366 121.223 -0.037 0.000 2.046 254 L HA -0.239 4.097 4.340 -0.007 0.000 0.208 254 L C 2.180 178.968 176.870 -0.137 0.000 1.077 254 L CA 2.182 56.954 54.840 -0.113 0.000 0.747 254 L CB -0.483 41.587 42.059 0.018 0.000 0.896 254 L HN 0.444 nan 8.230 nan 0.000 0.432 255 E N -0.564 119.590 120.200 -0.076 0.000 2.017 255 E HA -0.191 4.155 4.350 -0.007 0.000 0.193 255 E C 1.979 178.522 176.600 -0.094 0.000 0.997 255 E CA 1.081 57.442 56.400 -0.064 0.000 0.804 255 E CB -0.445 29.238 29.700 -0.028 0.000 0.757 255 E HN 0.609 nan 8.360 nan 0.000 0.448 256 G N 0.613 109.352 108.800 -0.102 0.000 2.507 256 G HA2 -0.267 3.689 3.960 -0.007 0.000 0.221 256 G HA3 -0.267 3.689 3.960 -0.007 0.000 0.221 256 G C 1.624 176.431 174.900 -0.154 0.000 1.119 256 G CA 1.001 46.038 45.100 -0.106 0.000 0.751 256 G HN 0.148 nan 8.290 nan 0.000 0.574 257 V N -0.246 119.514 119.914 -0.257 0.000 2.575 257 V HA 0.114 4.230 4.120 -0.007 0.000 0.242 257 V C 2.499 178.491 176.094 -0.170 0.000 1.045 257 V CA 1.550 63.686 62.300 -0.273 0.000 1.065 257 V CB 0.180 31.686 31.823 -0.528 0.000 0.717 257 V HN 0.383 nan 8.190 nan 0.000 0.467 258 M N 0.033 119.543 119.600 -0.150 0.000 2.296 258 M HA -0.028 4.447 4.480 -0.007 0.000 0.265 258 M C 1.298 177.557 176.300 -0.069 0.000 1.064 258 M CA 1.358 56.603 55.300 -0.091 0.000 1.109 258 M CB -0.241 32.316 32.600 -0.071 0.000 1.396 258 M HN 0.113 nan 8.290 nan 0.000 0.430 259 K N 0.000 120.357 120.400 -0.072 0.000 2.780 259 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 259 K CA 0.000 56.256 56.287 -0.052 0.000 0.838 259 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 259 K HN 0.000 nan 8.250 nan 0.000 0.543