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 3hv4_1_B DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPVGSGA YGSVCAAFDT KTGLRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIVKCQKLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILDFGLAXX XXXXXXXXVA TRWYRAPEIM LNWMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLTQ MPKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPYD QSFESRDLLI DEWKSLTYDE VISFVPPP 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.371 176.300 0.118 0.000 0.893 5 R CA 0.000 56.170 56.100 0.117 0.000 0.921 5 R CB 0.000 30.362 30.300 0.104 0.000 0.687 6 P HA 0.278 nan 4.420 nan 0.000 0.273 6 P C -0.434 176.928 177.300 0.102 0.000 1.250 6 P CA -0.127 62.987 63.100 0.022 0.000 0.793 6 P CB 0.558 32.169 31.700 -0.148 0.000 1.011 7 T N 0.659 115.215 114.554 0.004 0.000 2.845 7 T HA 0.422 4.762 4.350 -0.016 0.000 0.288 7 T C -0.240 174.462 174.700 0.002 0.000 0.980 7 T CA 0.025 62.179 62.100 0.091 0.000 1.071 7 T CB 0.154 69.054 68.868 0.054 0.000 0.941 7 T HN 0.161 nan 8.240 nan 0.000 0.487 8 F N 2.535 122.495 119.950 0.015 0.000 2.458 8 F HA 0.471 4.988 4.527 -0.017 0.000 0.336 8 F C -0.159 175.683 175.800 0.069 0.000 1.114 8 F CA -1.393 56.596 58.000 -0.020 0.000 0.987 8 F CB 1.234 40.201 39.000 -0.055 0.000 1.130 8 F HN 0.595 nan 8.300 nan 0.000 0.458 9 Y N 1.010 121.372 120.300 0.103 0.000 2.352 9 Y HA 0.740 5.280 4.550 -0.016 0.000 0.339 9 Y C -0.236 175.746 175.900 0.136 0.000 0.992 9 Y CA -1.457 56.701 58.100 0.098 0.000 1.100 9 Y CB 0.841 39.328 38.460 0.044 0.000 1.192 9 Y HN 0.598 nan 8.280 nan 0.000 0.458 10 R N 2.978 123.581 120.500 0.173 0.000 2.531 10 R HA 0.451 4.782 4.340 -0.016 0.000 0.273 10 R C -0.607 175.810 176.300 0.194 0.000 1.070 10 R CA -0.147 56.031 56.100 0.131 0.000 1.112 10 R CB 0.905 31.282 30.300 0.129 0.000 1.049 10 R HN 1.027 nan 8.270 nan 0.000 0.508 11 Q N 0.271 120.185 119.800 0.191 0.000 2.813 11 Q HA 0.352 4.682 4.340 -0.016 0.000 0.338 11 Q C -1.738 174.400 176.000 0.229 0.000 0.785 11 Q CA -0.993 54.939 55.803 0.214 0.000 0.834 11 Q CB 1.318 30.208 28.738 0.254 0.000 1.329 11 Q HN 0.520 nan 8.270 nan 0.000 0.511 12 E N 0.158 120.481 120.200 0.204 0.000 2.321 12 E HA 0.640 4.981 4.350 -0.016 0.000 0.278 12 E C -1.916 174.783 176.600 0.165 0.000 0.902 12 E CA -0.698 55.833 56.400 0.218 0.000 0.758 12 E CB 1.837 31.628 29.700 0.153 0.000 1.213 12 E HN 0.552 nan 8.360 nan 0.000 0.426 13 L N 3.866 125.216 121.223 0.211 0.000 2.516 13 L HA 0.393 4.723 4.340 -0.016 0.000 0.267 13 L C -0.658 176.301 176.870 0.148 0.000 0.957 13 L CA -0.776 54.112 54.840 0.080 0.000 0.860 13 L CB 1.769 43.718 42.059 -0.183 0.000 1.265 13 L HN 0.738 nan 8.230 nan 0.000 0.403 14 N N 2.511 121.266 118.700 0.091 0.000 2.667 14 N HA -0.276 4.454 4.740 -0.016 0.000 0.263 14 N C 0.737 176.320 175.510 0.121 0.000 1.038 14 N CA 1.180 54.287 53.050 0.094 0.000 0.749 14 N CB -0.443 38.097 38.487 0.088 0.000 0.892 14 N HN 0.841 nan 8.380 nan 0.000 0.546 15 K N -3.160 117.303 120.400 0.106 0.000 3.193 15 K HA -0.273 4.037 4.320 -0.016 0.000 0.294 15 K C 0.223 176.891 176.600 0.113 0.000 1.185 15 K CA 2.143 58.487 56.287 0.094 0.000 0.866 15 K CB -2.521 30.018 32.500 0.065 0.000 1.227 15 K HN 0.667 nan 8.250 nan 0.000 0.467 16 T N 0.012 114.680 114.554 0.190 0.000 2.876 16 T HA 0.748 5.088 4.350 -0.016 0.000 0.289 16 T C 0.243 175.112 174.700 0.282 0.000 1.014 16 T CA -0.585 61.628 62.100 0.188 0.000 0.986 16 T CB 1.597 70.584 68.868 0.198 0.000 1.021 16 T HN 0.388 nan 8.240 nan 0.000 0.458 17 I N 1.010 121.644 120.570 0.107 0.000 2.638 17 I HA 0.310 4.470 4.170 -0.016 0.000 0.286 17 I C -0.784 175.381 176.117 0.081 0.000 1.088 17 I CA -0.622 60.764 61.300 0.144 0.000 1.397 17 I CB 0.267 38.302 38.000 0.059 0.000 1.414 17 I HN 0.788 nan 8.210 nan 0.000 0.566 18 W N 3.611 124.989 121.300 0.129 0.000 2.604 18 W HA 0.382 5.032 4.660 -0.017 0.000 0.302 18 W C -0.076 176.468 176.519 0.042 0.000 1.013 18 W CA -0.378 57.066 57.345 0.166 0.000 1.338 18 W CB 0.958 30.491 29.460 0.122 0.000 1.233 18 W HN 0.462 nan 8.180 nan 0.000 0.390 19 E N 2.756 123.078 120.200 0.204 0.000 2.063 19 E HA 0.521 4.861 4.350 -0.016 0.000 0.265 19 E C -0.956 175.629 176.600 -0.025 0.000 0.919 19 E CA -0.284 56.166 56.400 0.083 0.000 0.756 19 E CB 0.975 30.773 29.700 0.163 0.000 1.120 19 E HN 0.148 nan 8.360 nan 0.000 0.414 20 V N 5.329 125.073 119.914 -0.282 0.000 2.823 20 V HA 0.421 4.531 4.120 -0.016 0.000 0.312 20 V C -2.255 173.263 176.094 -0.960 0.000 1.072 20 V CA -2.289 59.647 62.300 -0.607 0.000 0.937 20 V CB 1.824 33.394 31.823 -0.422 0.000 1.013 20 V HN 0.645 nan 8.190 nan 0.000 0.430 21 P HA 0.111 nan 4.420 nan 0.000 0.270 21 P C 0.627 177.645 177.300 -0.470 0.000 1.227 21 P CA 0.036 62.399 63.100 -1.228 0.000 0.788 21 P CB 0.668 31.736 31.700 -1.054 0.000 0.926 22 E N 0.755 120.791 120.200 -0.275 0.000 2.347 22 E HA -0.170 4.170 4.350 -0.016 0.000 0.196 22 E C 1.826 178.353 176.600 -0.122 0.000 1.008 22 E CA 0.447 56.833 56.400 -0.023 0.000 0.852 22 E CB -0.052 29.614 29.700 -0.057 0.000 0.783 22 E HN 0.442 nan 8.360 nan 0.000 0.505 23 R N 0.195 120.484 120.500 -0.353 0.000 2.189 23 R HA -0.099 4.232 4.340 -0.016 0.000 0.223 23 R C 0.119 176.154 176.300 -0.442 0.000 1.092 23 R CA 0.785 56.600 56.100 -0.475 0.000 0.989 23 R CB -0.370 29.512 30.300 -0.696 0.000 0.876 23 R HN 0.079 nan 8.270 nan 0.000 0.457 24 Y N 1.739 122.014 120.300 -0.043 0.000 2.328 24 Y HA 0.360 4.901 4.550 -0.016 0.000 0.337 24 Y C 0.357 176.334 175.900 0.128 0.000 1.008 24 Y CA -1.079 57.030 58.100 0.016 0.000 1.129 24 Y CB 1.279 39.737 38.460 -0.003 0.000 1.185 24 Y HN -0.067 nan 8.280 nan 0.000 0.476 25 Q N 1.004 120.970 119.800 0.276 0.000 2.495 25 Q HA 0.323 4.654 4.340 -0.016 0.000 0.283 25 Q C -0.496 175.621 176.000 0.194 0.000 1.097 25 Q CA -1.364 54.570 55.803 0.219 0.000 0.836 25 Q CB 1.604 30.439 28.738 0.161 0.000 1.426 25 Q HN 0.768 nan 8.270 nan 0.000 0.459 26 N N -0.107 118.663 118.700 0.115 0.000 2.696 26 N HA -0.214 4.516 4.740 -0.016 0.000 0.256 26 N C -1.089 174.453 175.510 0.054 0.000 1.031 26 N CA 0.046 53.135 53.050 0.065 0.000 0.730 26 N CB -1.124 37.394 38.487 0.051 0.000 0.894 26 N HN 0.267 nan 8.380 nan 0.000 0.544 27 L N 0.760 122.005 121.223 0.035 0.000 2.536 27 L HA 0.109 4.439 4.340 -0.016 0.000 0.282 27 L C 0.663 177.447 176.870 -0.143 0.000 1.147 27 L CA 0.593 55.390 54.840 -0.071 0.000 0.936 27 L CB 0.429 42.407 42.059 -0.135 0.000 1.279 27 L HN 0.333 nan 8.230 nan 0.000 0.461 28 S N 5.742 121.380 115.700 -0.104 0.000 2.410 28 S HA 0.511 4.971 4.470 -0.016 0.000 0.304 28 S C -2.351 172.168 174.600 -0.135 0.000 1.095 28 S CA -1.480 56.660 58.200 -0.100 0.000 1.089 28 S CB 0.555 63.731 63.200 -0.039 0.000 0.968 28 S HN 0.243 nan 8.310 nan 0.000 0.480 29 P HA 0.022 nan 4.420 nan 0.000 0.265 29 P C 0.467 177.740 177.300 -0.045 0.000 1.187 29 P CA -0.100 62.918 63.100 -0.137 0.000 0.766 29 P CB 0.653 32.290 31.700 -0.104 0.000 0.820 30 V N -0.039 119.870 119.914 -0.009 0.000 3.392 30 V HA 0.670 4.780 4.120 -0.016 0.000 0.294 30 V C 0.303 176.431 176.094 0.058 0.000 1.561 30 V CA 0.394 62.711 62.300 0.029 0.000 1.056 30 V CB 0.208 32.053 31.823 0.038 0.000 0.882 30 V HN 0.678 nan 8.190 nan 0.000 0.440 31 G N -0.979 107.858 108.800 0.061 0.000 2.442 31 G HA2 0.558 4.508 3.960 -0.016 0.000 0.296 31 G HA3 0.558 4.508 3.960 -0.016 0.000 0.296 31 G C -1.491 173.464 174.900 0.092 0.000 1.564 31 G CA 0.332 45.478 45.100 0.077 0.000 0.828 31 G HN 0.478 nan 8.290 nan 0.000 0.571 32 S N -1.423 114.328 115.700 0.084 0.000 2.615 32 S HA 0.998 5.459 4.470 -0.016 0.000 0.269 32 S C 0.040 174.686 174.600 0.077 0.000 1.161 32 S CA 0.717 58.973 58.200 0.093 0.000 0.817 32 S CB 1.646 64.906 63.200 0.100 0.000 1.131 32 S HN 2.580 nan 8.310 nan 0.000 0.467 33 G N 0.372 109.220 108.800 0.079 0.000 2.343 33 G HA2 0.502 4.452 3.960 -0.016 0.000 0.289 33 G HA3 0.502 4.452 3.960 -0.016 0.000 0.289 33 G C 0.359 175.323 174.900 0.106 0.000 1.295 33 G CA 0.166 45.321 45.100 0.092 0.000 0.869 33 G HN 1.279 nan 8.290 nan 0.000 0.522 34 A N -1.183 121.735 122.820 0.162 0.000 2.121 34 A HA 0.248 4.558 4.320 -0.016 0.000 0.218 34 A C 1.655 179.249 177.584 0.016 0.000 1.154 34 A CA 1.962 54.060 52.037 0.101 0.000 0.679 34 A CB -0.490 18.558 19.000 0.080 0.000 0.795 34 A HN 0.702 nan 8.150 nan 0.000 0.458 35 Y N -1.157 119.087 120.300 -0.093 0.000 2.509 35 Y HA 0.403 4.943 4.550 -0.018 0.000 0.270 35 Y C 1.426 177.210 175.900 -0.193 0.000 1.103 35 Y CA 0.149 58.142 58.100 -0.179 0.000 1.278 35 Y CB 0.482 38.851 38.460 -0.151 0.000 1.087 35 Y HN 0.454 nan 8.280 nan 0.000 0.542 36 G N -0.664 108.153 108.800 0.028 0.000 2.337 36 G HA2 0.325 4.276 3.960 -0.016 0.000 0.298 36 G HA3 0.325 4.276 3.960 -0.016 0.000 0.298 36 G C -1.608 173.299 174.900 0.011 0.000 1.335 36 G CA -0.910 44.156 45.100 -0.057 0.000 0.875 36 G HN -0.103 nan 8.290 nan 0.000 0.579 37 S N -1.395 114.323 115.700 0.029 0.000 2.536 37 S HA 0.817 5.277 4.470 -0.016 0.000 0.298 37 S C -0.634 174.147 174.600 0.302 0.000 1.083 37 S CA -0.802 57.517 58.200 0.199 0.000 0.995 37 S CB 2.103 65.526 63.200 0.372 0.000 1.058 37 S HN 1.154 nan 8.310 nan 0.000 0.488 38 V N 1.117 121.186 119.914 0.259 0.000 2.531 38 V HA 0.415 4.525 4.120 -0.016 0.000 0.301 38 V C -0.557 175.590 176.094 0.089 0.000 1.034 38 V CA -0.731 61.691 62.300 0.203 0.000 0.865 38 V CB 1.207 33.059 31.823 0.048 0.000 0.995 38 V HN 1.086 nan 8.190 nan 0.000 0.424 39 C N 3.935 123.231 119.300 -0.008 0.000 2.355 39 C HA 0.816 5.266 4.460 -0.016 0.000 0.332 39 C C 1.024 175.972 174.990 -0.071 0.000 1.255 39 C CA -0.754 58.145 59.018 -0.198 0.000 1.792 39 C CB 0.800 28.211 27.740 -0.548 0.000 2.300 39 C HN 1.018 nan 8.230 nan 0.000 0.515 40 A N 2.572 125.362 122.820 -0.050 0.000 2.407 40 A HA 0.720 5.031 4.320 -0.016 0.000 0.248 40 A C 0.202 177.795 177.584 0.015 0.000 1.082 40 A CA 0.340 52.377 52.037 -0.001 0.000 0.785 40 A CB 0.191 19.202 19.000 0.018 0.000 1.020 40 A HN 1.607 nan 8.150 nan 0.000 0.489 41 A N 0.612 123.474 122.820 0.069 0.000 2.599 41 A HA 0.636 4.946 4.320 -0.016 0.000 0.290 41 A C -1.374 176.342 177.584 0.220 0.000 1.101 41 A CA -0.479 51.639 52.037 0.134 0.000 0.674 41 A CB 0.659 19.735 19.000 0.126 0.000 1.277 41 A HN 1.558 nan 8.150 nan 0.000 0.419 42 F N 1.347 121.358 119.950 0.102 0.000 2.402 42 F HA 0.539 5.056 4.527 -0.017 0.000 0.355 42 F C -0.241 175.633 175.800 0.123 0.000 1.123 42 F CA -0.631 57.425 58.000 0.092 0.000 1.021 42 F CB 1.244 40.273 39.000 0.049 0.000 1.160 42 F HN 0.549 nan 8.300 nan 0.000 0.451 43 D N 4.322 124.442 120.400 -0.466 0.000 2.402 43 D HA 0.070 4.700 4.640 -0.016 0.000 0.235 43 D C 1.476 177.368 176.300 -0.679 0.000 1.226 43 D CA 0.414 54.190 54.000 -0.374 0.000 0.918 43 D CB 0.961 41.677 40.800 -0.140 0.000 1.043 43 D HN 0.706 nan 8.370 nan 0.000 0.506 44 T N 1.448 115.741 114.554 -0.436 0.000 2.685 44 T HA -0.328 4.012 4.350 -0.016 0.000 0.268 44 T C 1.753 176.333 174.700 -0.200 0.000 1.034 44 T CA 1.457 63.427 62.100 -0.217 0.000 1.149 44 T CB -0.193 68.636 68.868 -0.065 0.000 0.860 44 T HN 0.399 nan 8.240 nan 0.000 0.449 45 K N 1.365 121.627 120.400 -0.230 0.000 2.362 45 K HA -0.061 4.249 4.320 -0.016 0.000 0.200 45 K C 1.933 178.455 176.600 -0.131 0.000 1.046 45 K CA 1.559 57.748 56.287 -0.163 0.000 0.952 45 K CB -0.039 32.353 32.500 -0.180 0.000 0.753 45 K HN 0.723 nan 8.250 nan 0.000 0.466 46 T N -6.520 107.927 114.554 -0.177 0.000 3.029 46 T HA 0.256 4.596 4.350 -0.016 0.000 0.256 46 T C 1.309 175.928 174.700 -0.136 0.000 0.914 46 T CA 0.330 62.358 62.100 -0.120 0.000 0.880 46 T CB 0.728 69.543 68.868 -0.089 0.000 1.246 46 T HN 0.205 nan 8.240 nan 0.000 0.523 47 G N 2.070 110.679 108.800 -0.319 0.000 2.234 47 G HA2 -0.235 3.715 3.960 -0.016 0.000 0.260 47 G HA3 -0.235 3.715 3.960 -0.016 0.000 0.260 47 G C 0.002 174.778 174.900 -0.207 0.000 0.987 47 G CA 0.284 45.206 45.100 -0.296 0.000 0.625 47 G HN 0.734 nan 8.290 nan 0.000 0.532 48 L N 1.270 122.394 121.223 -0.164 0.000 2.461 48 L HA 0.442 4.772 4.340 -0.016 0.000 0.272 48 L C 1.410 178.249 176.870 -0.050 0.000 1.197 48 L CA -0.596 54.234 54.840 -0.017 0.000 0.836 48 L CB 0.283 42.374 42.059 0.053 0.000 1.105 48 L HN 0.095 nan 8.230 nan 0.000 0.477 49 R N 1.725 122.287 120.500 0.103 0.000 2.641 49 R HA 0.522 4.852 4.340 -0.016 0.000 0.269 49 R C -0.566 175.785 176.300 0.086 0.000 1.074 49 R CA -0.442 55.736 56.100 0.130 0.000 1.133 49 R CB 1.162 31.560 30.300 0.164 0.000 1.029 49 R HN 0.582 nan 8.270 nan 0.000 0.488 50 V N -2.155 117.800 119.914 0.068 0.000 3.007 50 V HA 0.801 4.911 4.120 -0.016 0.000 0.311 50 V C -0.692 175.401 176.094 -0.001 0.000 1.120 50 V CA -1.275 61.036 62.300 0.020 0.000 0.980 50 V CB 2.021 33.841 31.823 -0.005 0.000 1.033 50 V HN 0.846 nan 8.190 nan 0.000 0.429 51 A N 2.520 125.320 122.820 -0.032 0.000 2.276 51 A HA 0.829 5.139 4.320 -0.016 0.000 0.316 51 A C -0.554 176.992 177.584 -0.063 0.000 1.229 51 A CA -0.627 51.384 52.037 -0.044 0.000 0.851 51 A CB 1.187 20.146 19.000 -0.068 0.000 1.165 51 A HN 1.332 nan 8.150 nan 0.000 0.513 52 V N 3.571 123.480 119.914 -0.010 0.000 2.357 52 V HA 0.346 4.456 4.120 -0.016 0.000 0.284 52 V C 0.160 176.363 176.094 0.181 0.000 1.018 52 V CA -0.514 61.816 62.300 0.050 0.000 0.841 52 V CB 1.309 33.215 31.823 0.138 0.000 0.991 52 V HN 0.897 nan 8.190 nan 0.000 0.437 53 K N 4.855 125.289 120.400 0.057 0.000 2.235 53 K HA 0.452 4.762 4.320 -0.016 0.000 0.266 53 K C -0.379 176.147 176.600 -0.124 0.000 0.980 53 K CA -0.663 55.634 56.287 0.017 0.000 0.849 53 K CB 1.031 33.486 32.500 -0.074 0.000 1.098 53 K HN 0.581 nan 8.250 nan 0.000 0.445 54 K N 6.701 126.947 120.400 -0.257 0.000 2.263 54 K HA 0.235 4.545 4.320 -0.016 0.000 0.272 54 K C -0.461 175.819 176.600 -0.534 0.000 1.033 54 K CA -0.567 55.280 56.287 -0.732 0.000 0.884 54 K CB 0.589 32.364 32.500 -1.209 0.000 1.107 54 K HN 0.625 nan 8.250 nan 0.000 0.460 55 L N 2.384 123.292 121.223 -0.525 0.000 2.461 55 L HA 0.081 4.411 4.340 -0.016 0.000 0.272 55 L C 0.729 177.350 176.870 -0.415 0.000 1.197 55 L CA -0.194 54.401 54.840 -0.407 0.000 0.836 55 L CB 1.086 42.901 42.059 -0.407 0.000 1.105 55 L HN 0.600 nan 8.230 nan 0.000 0.477 56 S N 3.239 118.748 115.700 -0.319 0.000 2.452 56 S HA 0.264 4.724 4.470 -0.016 0.000 0.284 56 S C 0.441 174.936 174.600 -0.175 0.000 1.171 56 S CA -0.605 57.454 58.200 -0.236 0.000 1.064 56 S CB 0.129 63.250 63.200 -0.132 0.000 0.967 56 S HN 0.680 nan 8.310 nan 0.000 0.484 57 R N 2.922 123.317 120.500 -0.174 0.000 3.251 57 R HA -0.114 4.216 4.340 -0.016 0.000 0.249 57 R C -1.949 174.266 176.300 -0.141 0.000 0.949 57 R CA 0.544 56.569 56.100 -0.125 0.000 0.645 57 R CB -1.930 28.331 30.300 -0.065 0.000 1.065 57 R HN 0.585 nan 8.270 nan 0.000 0.452 58 P HA -0.195 nan 4.420 nan 0.000 0.217 58 P C 0.574 177.411 177.300 -0.772 0.000 1.151 58 P CA 1.677 64.294 63.100 -0.805 0.000 0.849 58 P CB -0.003 30.859 31.700 -1.397 0.000 0.787 59 F N -1.762 118.159 119.950 -0.049 0.000 2.735 59 F HA 0.320 4.837 4.527 -0.017 0.000 0.308 59 F C 2.007 177.791 175.800 -0.027 0.000 1.112 59 F CA -0.408 57.583 58.000 -0.015 0.000 1.235 59 F CB -0.768 38.215 39.000 -0.029 0.000 1.027 59 F HN -0.179 nan 8.300 nan 0.000 0.528 60 Q N 0.561 120.375 119.800 0.022 0.000 2.435 60 Q HA 0.055 4.385 4.340 -0.016 0.000 0.207 60 Q C 0.817 176.764 176.000 -0.088 0.000 0.956 60 Q CA 0.794 56.570 55.803 -0.045 0.000 0.917 60 Q CB 0.279 28.949 28.738 -0.113 0.000 0.997 60 Q HN 0.458 nan 8.270 nan 0.000 0.497 61 S N -1.793 113.859 115.700 -0.080 0.000 2.720 61 S HA 0.316 4.776 4.470 -0.016 0.000 0.287 61 S C 0.378 175.004 174.600 0.044 0.000 1.168 61 S CA -0.852 57.307 58.200 -0.069 0.000 0.832 61 S CB 0.774 63.849 63.200 -0.209 0.000 1.166 61 S HN 0.046 nan 8.310 nan 0.000 0.493 62 I N 0.755 121.354 120.570 0.049 0.000 2.277 62 I HA 0.192 4.352 4.170 -0.016 0.000 0.243 62 I C 2.020 178.169 176.117 0.053 0.000 1.094 62 I CA 0.852 62.217 61.300 0.109 0.000 1.393 62 I CB -0.270 37.800 38.000 0.117 0.000 1.078 62 I HN 0.778 nan 8.210 nan 0.000 0.417 63 I N 0.119 120.702 120.570 0.023 0.000 2.335 63 I HA -0.353 3.807 4.170 -0.016 0.000 0.251 63 I C 2.286 178.406 176.117 0.005 0.000 1.129 63 I CA 1.473 62.769 61.300 -0.006 0.000 1.402 63 I CB -0.623 37.380 38.000 0.005 0.000 1.069 63 I HN 0.381 nan 8.210 nan 0.000 0.424 64 H N -0.085 118.904 119.070 -0.135 0.000 2.403 64 H HA -0.029 4.517 4.556 -0.017 0.000 0.298 64 H C 2.370 177.616 175.328 -0.137 0.000 1.059 64 H CA 0.929 56.873 56.048 -0.173 0.000 1.363 64 H CB 0.275 29.925 29.762 -0.187 0.000 1.410 64 H HN 0.347 nan 8.280 nan 0.000 0.528 65 A N 1.411 124.280 122.820 0.081 0.000 1.933 65 A HA -0.174 4.137 4.320 -0.016 0.000 0.218 65 A C 2.245 179.681 177.584 -0.246 0.000 1.175 65 A CA 1.355 53.469 52.037 0.129 0.000 0.628 65 A CB -0.244 18.937 19.000 0.301 0.000 0.814 65 A HN 0.272 nan 8.150 nan 0.000 0.444 66 K N -0.741 119.360 120.400 -0.499 0.000 2.001 66 K HA -0.097 4.214 4.320 -0.016 0.000 0.208 66 K C 2.362 178.751 176.600 -0.352 0.000 1.048 66 K CA 1.361 57.191 56.287 -0.761 0.000 0.932 66 K CB -0.219 31.969 32.500 -0.520 0.000 0.715 66 K HN 0.371 nan 8.250 nan 0.000 0.437 67 R N 0.102 120.464 120.500 -0.230 0.000 2.103 67 R HA -0.141 4.189 4.340 -0.016 0.000 0.242 67 R C 2.363 178.587 176.300 -0.126 0.000 1.142 67 R CA 1.972 57.970 56.100 -0.170 0.000 0.960 67 R CB -0.481 29.693 30.300 -0.210 0.000 0.858 67 R HN 0.243 nan 8.270 nan 0.000 0.439 68 T N -0.016 114.476 114.554 -0.104 0.000 2.701 68 T HA -0.193 4.147 4.350 -0.016 0.000 0.263 68 T C 1.493 176.252 174.700 0.098 0.000 1.040 68 T CA 1.401 63.479 62.100 -0.037 0.000 1.147 68 T CB -0.460 68.377 68.868 -0.051 0.000 0.865 68 T HN 0.354 nan 8.240 nan 0.000 0.426 69 Y N 1.905 122.248 120.300 0.072 0.000 2.165 69 Y HA -0.168 4.372 4.550 -0.017 0.000 0.286 69 Y C 2.761 178.757 175.900 0.160 0.000 1.155 69 Y CA 1.413 59.614 58.100 0.167 0.000 1.164 69 Y CB -0.057 38.556 38.460 0.256 0.000 0.978 69 Y HN -0.034 nan 8.280 nan 0.000 0.513 70 R N 0.385 120.896 120.500 0.018 0.000 2.070 70 R HA -0.236 4.094 4.340 -0.016 0.000 0.232 70 R C 2.397 178.657 176.300 -0.066 0.000 1.138 70 R CA 2.094 58.191 56.100 -0.005 0.000 0.936 70 R CB -0.481 29.778 30.300 -0.070 0.000 0.839 70 R HN 0.505 nan 8.270 nan 0.000 0.429 71 E N 0.186 120.344 120.200 -0.069 0.000 2.085 71 E HA -0.227 4.113 4.350 -0.016 0.000 0.194 71 E C 2.026 178.589 176.600 -0.062 0.000 0.994 71 E CA 1.267 57.627 56.400 -0.066 0.000 0.801 71 E CB -0.044 29.609 29.700 -0.078 0.000 0.743 71 E HN 0.167 nan 8.360 nan 0.000 0.453 72 L N 1.276 122.457 121.223 -0.070 0.000 2.005 72 L HA -0.112 4.218 4.340 -0.016 0.000 0.207 72 L C 2.496 179.331 176.870 -0.058 0.000 1.072 72 L CA 1.819 56.624 54.840 -0.058 0.000 0.744 72 L CB -0.621 41.429 42.059 -0.015 0.000 0.895 72 L HN 0.002 nan 8.230 nan 0.000 0.433 73 R N -0.751 119.652 120.500 -0.162 0.000 2.103 73 R HA -0.233 4.097 4.340 -0.016 0.000 0.242 73 R C 2.289 178.631 176.300 0.071 0.000 1.142 73 R CA 2.248 58.273 56.100 -0.126 0.000 0.960 73 R CB -0.549 29.477 30.300 -0.456 0.000 0.858 73 R HN 0.453 nan 8.270 nan 0.000 0.439 74 L N 0.931 122.172 121.223 0.029 0.000 1.988 74 L HA -0.100 4.230 4.340 -0.016 0.000 0.207 74 L C 2.077 179.008 176.870 0.101 0.000 1.071 74 L CA 1.662 56.548 54.840 0.076 0.000 0.744 74 L CB -0.527 41.551 42.059 0.032 0.000 0.893 74 L HN 0.218 nan 8.230 nan 0.000 0.433 75 L N -0.594 120.659 121.223 0.050 0.000 2.191 75 L HA -0.200 4.130 4.340 -0.016 0.000 0.212 75 L C 2.503 179.414 176.870 0.068 0.000 1.103 75 L CA 1.127 55.999 54.840 0.053 0.000 0.769 75 L CB -0.593 41.471 42.059 0.008 0.000 0.908 75 L HN 0.301 nan 8.230 nan 0.000 0.438 76 K N -0.884 119.543 120.400 0.046 0.000 2.280 76 K HA -0.142 4.168 4.320 -0.016 0.000 0.202 76 K C 1.539 178.013 176.600 -0.211 0.000 1.047 76 K CA 0.871 57.145 56.287 -0.022 0.000 0.942 76 K CB -0.009 32.446 32.500 -0.075 0.000 0.739 76 K HN 0.462 nan 8.250 nan 0.000 0.457 77 H N -1.275 117.808 119.070 0.021 0.000 2.652 77 H HA 0.156 4.702 4.556 -0.016 0.000 0.274 77 H C -0.003 175.409 175.328 0.140 0.000 1.021 77 H CA -0.030 56.032 56.048 0.025 0.000 1.187 77 H CB 0.554 30.294 29.762 -0.036 0.000 1.505 77 H HN 0.017 nan 8.280 nan 0.000 0.530 78 M N 1.539 121.282 119.600 0.239 0.000 2.108 78 M HA 0.180 4.650 4.480 -0.016 0.000 0.347 78 M C -0.169 176.279 176.300 0.246 0.000 1.326 78 M CA 0.269 55.771 55.300 0.336 0.000 1.126 78 M CB 0.373 33.126 32.600 0.254 0.000 1.606 78 M HN -0.054 nan 8.290 nan 0.000 0.462 79 K N 2.867 123.428 120.400 0.269 0.000 2.701 79 K HA 0.330 4.640 4.320 -0.016 0.000 0.212 79 K C -1.097 175.442 176.600 -0.102 0.000 1.035 79 K CA -0.330 56.011 56.287 0.090 0.000 1.048 79 K CB 1.181 33.745 32.500 0.108 0.000 1.234 79 K HN 0.575 nan 8.250 nan 0.000 0.540 80 H N 1.137 120.024 119.070 -0.305 0.000 3.129 80 H HA 0.056 4.603 4.556 -0.016 0.000 0.342 80 H C -0.028 175.154 175.328 -0.243 0.000 1.092 80 H CA -0.269 55.495 56.048 -0.474 0.000 1.310 80 H CB 1.547 30.665 29.762 -1.073 0.000 1.932 80 H HN 0.372 nan 8.280 nan 0.000 0.507 81 E N 2.442 122.392 120.200 -0.416 0.000 2.208 81 E HA -0.205 4.136 4.350 -0.016 0.000 0.202 81 E C 0.445 177.019 176.600 -0.043 0.000 1.014 81 E CA 2.048 58.330 56.400 -0.198 0.000 0.819 81 E CB 0.045 29.610 29.700 -0.225 0.000 0.735 81 E HN 0.563 nan 8.360 nan 0.000 0.469 82 N N -0.779 118.011 118.700 0.150 0.000 2.238 82 N HA 0.159 4.890 4.740 -0.016 0.000 0.222 82 N C -1.375 174.187 175.510 0.087 0.000 1.133 82 N CA -0.203 52.920 53.050 0.122 0.000 0.854 82 N CB 1.329 39.883 38.487 0.112 0.000 1.041 82 N HN -0.147 nan 8.380 nan 0.000 0.510 83 V N 1.002 120.974 119.914 0.098 0.000 2.760 83 V HA 0.289 4.399 4.120 -0.016 0.000 0.309 83 V C -0.306 175.834 176.094 0.076 0.000 1.077 83 V CA -1.112 61.230 62.300 0.070 0.000 0.910 83 V CB 2.348 34.219 31.823 0.080 0.000 1.008 83 V HN 0.008 nan 8.190 nan 0.000 0.424 84 I N 3.478 124.094 120.570 0.076 0.000 2.752 84 I HA 0.437 4.597 4.170 -0.016 0.000 0.289 84 I C 0.877 177.046 176.117 0.086 0.000 1.197 84 I CA 1.144 62.488 61.300 0.073 0.000 1.432 84 I CB 0.494 38.523 38.000 0.049 0.000 1.359 84 I HN 0.775 nan 8.210 nan 0.000 0.571 85 G N 6.995 115.855 108.800 0.100 0.000 2.509 85 G HA2 0.489 4.439 3.960 -0.016 0.000 0.328 85 G HA3 0.489 4.439 3.960 -0.016 0.000 0.328 85 G C -1.080 173.871 174.900 0.087 0.000 1.194 85 G CA -0.888 44.274 45.100 0.103 0.000 0.967 85 G HN 0.627 nan 8.290 nan 0.000 0.488 86 L N 1.371 122.655 121.223 0.101 0.000 2.260 86 L HA 0.181 4.511 4.340 -0.016 0.000 0.289 86 L C 0.939 177.899 176.870 0.151 0.000 1.057 86 L CA -0.759 54.136 54.840 0.090 0.000 0.811 86 L CB 1.510 43.634 42.059 0.109 0.000 1.184 86 L HN 0.418 nan 8.230 nan 0.000 0.429 87 L N 2.834 124.094 121.223 0.060 0.000 2.109 87 L HA 0.111 4.441 4.340 -0.016 0.000 0.207 87 L C 0.256 177.257 176.870 0.219 0.000 1.086 87 L CA 1.452 56.340 54.840 0.079 0.000 0.760 87 L CB -0.221 41.803 42.059 -0.057 0.000 0.910 87 L HN 0.627 nan 8.230 nan 0.000 0.437 88 D N -2.818 117.612 120.400 0.051 0.000 2.722 88 D HA 0.306 4.936 4.640 -0.016 0.000 0.231 88 D C -1.633 174.446 176.300 -0.368 0.000 1.218 88 D CA -0.196 53.777 54.000 -0.045 0.000 0.753 88 D CB 1.711 42.673 40.800 0.270 0.000 1.471 88 D HN -0.262 nan 8.370 nan 0.000 0.455 89 V N 3.793 123.326 119.914 -0.636 0.000 2.588 89 V HA 0.930 5.040 4.120 -0.016 0.000 0.304 89 V C -1.504 174.546 176.094 -0.072 0.000 1.042 89 V CA -0.414 61.620 62.300 -0.443 0.000 0.877 89 V CB 1.084 32.566 31.823 -0.568 0.000 0.996 89 V HN 0.504 nan 8.190 nan 0.000 0.425 90 F N 2.712 122.704 119.950 0.070 0.000 2.645 90 F HA 0.892 5.409 4.527 -0.016 0.000 0.310 90 F C -0.781 175.220 175.800 0.335 0.000 1.102 90 F CA -0.680 57.449 58.000 0.215 0.000 0.952 90 F CB 1.793 40.945 39.000 0.253 0.000 1.326 90 F HN 0.559 nan 8.300 nan 0.000 0.456 91 T N 2.424 117.376 114.554 0.663 0.000 2.971 91 T HA 0.470 4.810 4.350 -0.016 0.000 0.304 91 T C -2.183 172.667 174.700 0.250 0.000 1.038 91 T CA -1.679 60.745 62.100 0.541 0.000 1.007 91 T CB 1.739 70.952 68.868 0.575 0.000 1.055 91 T HN 0.481 nan 8.240 nan 0.000 0.451 92 P HA -0.089 nan 4.420 nan 0.000 0.212 92 P C 0.620 177.767 177.300 -0.254 0.000 1.174 92 P CA 1.210 64.039 63.100 -0.452 0.000 0.934 92 P CB -0.637 30.988 31.700 -0.126 0.000 0.791 93 A N 0.350 123.173 122.820 0.004 0.000 2.615 93 A HA -0.126 4.184 4.320 -0.016 0.000 0.240 93 A C 1.008 178.646 177.584 0.089 0.000 1.003 93 A CA 0.753 52.835 52.037 0.074 0.000 0.778 93 A CB -0.260 18.856 19.000 0.193 0.000 0.907 93 A HN 0.323 nan 8.150 nan 0.000 0.507 94 R N 1.345 121.881 120.500 0.061 0.000 2.393 94 R HA 0.302 4.632 4.340 -0.016 0.000 0.244 94 R C 0.280 176.660 176.300 0.135 0.000 0.920 94 R CA 0.533 56.691 56.100 0.096 0.000 1.076 94 R CB -0.325 30.007 30.300 0.052 0.000 1.119 94 R HN 0.809 nan 8.270 nan 0.000 0.524 95 S N -1.337 114.428 115.700 0.108 0.000 2.656 95 S HA 0.259 4.719 4.470 -0.016 0.000 0.273 95 S C 0.155 174.623 174.600 -0.221 0.000 1.168 95 S CA -0.994 57.246 58.200 0.066 0.000 0.817 95 S CB 0.889 64.110 63.200 0.034 0.000 1.146 95 S HN 0.017 nan 8.310 nan 0.000 0.475 96 L N 1.266 122.258 121.223 -0.386 0.000 2.201 96 L HA 0.064 4.395 4.340 -0.016 0.000 0.212 96 L C 2.370 179.073 176.870 -0.280 0.000 1.105 96 L CA 2.105 56.526 54.840 -0.698 0.000 0.775 96 L CB -0.912 40.888 42.059 -0.432 0.000 0.913 96 L HN 0.846 nan 8.230 nan 0.000 0.440 97 E N -0.011 120.106 120.200 -0.138 0.000 2.170 97 E HA -0.161 4.179 4.350 -0.016 0.000 0.191 97 E C 0.956 177.537 176.600 -0.032 0.000 0.981 97 E CA 0.825 57.184 56.400 -0.069 0.000 0.830 97 E CB -0.469 29.203 29.700 -0.047 0.000 0.775 97 E HN 0.646 nan 8.360 nan 0.000 0.470 98 E N 0.736 120.924 120.200 -0.019 0.000 2.311 98 E HA 0.148 4.488 4.350 -0.016 0.000 0.198 98 E C -0.749 175.885 176.600 0.056 0.000 1.115 98 E CA -0.362 56.043 56.400 0.008 0.000 1.140 98 E CB -0.603 29.101 29.700 0.006 0.000 1.204 98 E HN 0.088 nan 8.360 nan 0.000 0.446 99 F N 2.065 121.936 119.950 -0.131 0.000 2.313 99 F HA 0.385 4.902 4.527 -0.016 0.000 0.369 99 F C 0.172 176.019 175.800 0.078 0.000 1.109 99 F CA -0.677 57.264 58.000 -0.098 0.000 1.132 99 F CB 0.320 39.105 39.000 -0.358 0.000 1.291 99 F HN -0.061 nan 8.300 nan 0.000 0.496 100 N N 3.032 121.584 118.700 -0.246 0.000 2.067 100 N HA 0.055 4.785 4.740 -0.016 0.000 0.227 100 N C -1.139 174.188 175.510 -0.304 0.000 1.348 100 N CA -0.101 52.871 53.050 -0.130 0.000 0.879 100 N CB 0.868 39.327 38.487 -0.048 0.000 1.109 100 N HN 0.416 nan 8.380 nan 0.000 0.501 101 D N 0.977 121.170 120.400 -0.346 0.000 2.646 101 D HA 0.389 5.019 4.640 -0.016 0.000 0.245 101 D C -1.146 174.978 176.300 -0.294 0.000 1.099 101 D CA -0.373 53.414 54.000 -0.355 0.000 0.849 101 D CB 3.311 44.006 40.800 -0.176 0.000 1.448 101 D HN -0.232 nan 8.370 nan 0.000 0.489 102 V N 3.132 122.800 119.914 -0.409 0.000 2.668 102 V HA 0.525 4.635 4.120 -0.016 0.000 0.304 102 V C -1.909 173.925 176.094 -0.434 0.000 1.071 102 V CA -0.438 61.738 62.300 -0.207 0.000 0.894 102 V CB 1.066 32.861 31.823 -0.047 0.000 1.008 102 V HN 0.443 nan 8.190 nan 0.000 0.425 103 Y N 5.936 125.954 120.300 -0.470 0.000 2.393 103 Y HA 0.723 5.263 4.550 -0.016 0.000 0.341 103 Y C -0.002 175.487 175.900 -0.686 0.000 0.988 103 Y CA -0.781 56.905 58.100 -0.690 0.000 1.078 103 Y CB 2.091 39.796 38.460 -1.259 0.000 1.203 103 Y HN 0.509 nan 8.280 nan 0.000 0.453 104 L N 3.905 124.945 121.223 -0.306 0.000 2.341 104 L HA 0.734 5.064 4.340 -0.016 0.000 0.278 104 L C -1.011 175.737 176.870 -0.202 0.000 1.005 104 L CA -1.066 53.620 54.840 -0.258 0.000 0.818 104 L CB 1.681 43.623 42.059 -0.194 0.000 1.259 104 L HN 0.314 nan 8.230 nan 0.000 0.418 105 V N 1.385 121.184 119.914 -0.192 0.000 2.555 105 V HA 0.723 4.834 4.120 -0.016 0.000 0.302 105 V C 0.102 176.129 176.094 -0.111 0.000 1.038 105 V CA -0.368 61.837 62.300 -0.159 0.000 0.887 105 V CB 2.069 33.777 31.823 -0.191 0.000 0.991 105 V HN 0.935 nan 8.190 nan 0.000 0.434 106 T N -0.008 114.486 114.554 -0.100 0.000 2.841 106 T HA 0.477 4.817 4.350 -0.016 0.000 0.296 106 T C -0.458 174.201 174.700 -0.069 0.000 1.166 106 T CA -0.806 61.251 62.100 -0.071 0.000 1.007 106 T CB 1.415 70.264 68.868 -0.031 0.000 1.253 106 T HN 0.582 nan 8.240 nan 0.000 0.511 107 H N 0.782 119.855 119.070 0.005 0.000 3.094 107 H HA 0.105 4.651 4.556 -0.017 0.000 0.320 107 H C 0.263 175.591 175.328 -0.000 0.000 1.000 107 H CA -0.100 55.955 56.048 0.013 0.000 1.413 107 H CB 0.462 30.236 29.762 0.020 0.000 1.405 107 H HN 0.442 nan 8.280 nan 0.000 0.586 108 L N 4.334 125.632 121.223 0.126 0.000 2.485 108 L HA 0.010 4.340 4.340 -0.016 0.000 0.275 108 L C 0.040 176.969 176.870 0.097 0.000 1.207 108 L CA 0.542 55.430 54.840 0.080 0.000 0.855 108 L CB 0.245 42.353 42.059 0.081 0.000 1.114 108 L HN 0.504 nan 8.230 nan 0.000 0.485 109 M N 4.635 124.280 119.600 0.076 0.000 2.243 109 M HA 0.334 4.804 4.480 -0.016 0.000 0.324 109 M C 0.746 177.133 176.300 0.145 0.000 1.031 109 M CA -0.385 54.981 55.300 0.111 0.000 0.949 109 M CB 1.136 33.813 32.600 0.129 0.000 1.615 109 M HN 0.734 nan 8.290 nan 0.000 0.430 110 G N 2.435 111.307 108.800 0.120 0.000 2.658 110 G HA2 0.306 4.257 3.960 -0.016 0.000 0.217 110 G HA3 0.306 4.257 3.960 -0.016 0.000 0.217 110 G C 0.288 175.258 174.900 0.117 0.000 1.319 110 G CA 0.176 45.343 45.100 0.112 0.000 0.885 110 G HN 0.786 nan 8.290 nan 0.000 0.553 111 A N 1.308 124.177 122.820 0.081 0.000 2.454 111 A HA 0.498 4.808 4.320 -0.016 0.000 0.260 111 A C -0.065 177.541 177.584 0.037 0.000 1.106 111 A CA 0.020 52.087 52.037 0.050 0.000 0.780 111 A CB 0.002 19.026 19.000 0.040 0.000 1.044 111 A HN 0.585 nan 8.150 nan 0.000 0.498 112 D N 1.725 122.109 120.400 -0.027 0.000 2.388 112 D HA 0.243 4.874 4.640 -0.016 0.000 0.254 112 D C 0.868 177.118 176.300 -0.083 0.000 1.111 112 D CA -0.813 53.130 54.000 -0.095 0.000 0.993 112 D CB 0.436 41.065 40.800 -0.284 0.000 1.118 112 D HN 0.186 nan 8.370 nan 0.000 0.502 113 L N 0.760 121.921 121.223 -0.104 0.000 2.081 113 L HA -0.177 4.153 4.340 -0.016 0.000 0.212 113 L C 1.667 178.489 176.870 -0.079 0.000 1.080 113 L CA 1.863 56.647 54.840 -0.093 0.000 0.754 113 L CB -1.120 40.866 42.059 -0.122 0.000 0.893 113 L HN 0.620 nan 8.230 nan 0.000 0.433 114 N N -0.144 118.501 118.700 -0.092 0.000 2.094 114 N HA -0.256 4.474 4.740 -0.016 0.000 0.191 114 N C 1.384 176.874 175.510 -0.033 0.000 1.023 114 N CA 1.765 54.780 53.050 -0.058 0.000 0.857 114 N CB -0.158 38.289 38.487 -0.068 0.000 1.013 114 N HN 0.622 nan 8.380 nan 0.000 0.426 115 N N 0.200 118.878 118.700 -0.036 0.000 2.443 115 N HA -0.059 4.671 4.740 -0.016 0.000 0.184 115 N C 1.401 176.913 175.510 0.002 0.000 1.037 115 N CA 0.500 53.543 53.050 -0.012 0.000 0.896 115 N CB 0.214 38.697 38.487 -0.007 0.000 0.959 115 N HN 0.333 nan 8.380 nan 0.000 0.442 116 I N -0.336 120.231 120.570 -0.005 0.000 4.035 116 I HA 0.002 4.162 4.170 -0.016 0.000 0.321 116 I C 1.084 177.198 176.117 -0.004 0.000 1.289 116 I CA 0.299 61.605 61.300 0.010 0.000 1.236 116 I CB 0.574 38.587 38.000 0.021 0.000 1.076 116 I HN -0.017 nan 8.210 nan 0.000 0.418 117 V N 0.453 120.355 119.914 -0.020 0.000 2.788 117 V HA -0.094 4.017 4.120 -0.016 0.000 0.251 117 V C 1.863 177.956 176.094 -0.001 0.000 1.068 117 V CA 1.125 63.414 62.300 -0.019 0.000 1.090 117 V CB -0.617 31.194 31.823 -0.021 0.000 0.710 117 V HN 0.296 nan 8.190 nan 0.000 0.467 118 K N -0.180 120.223 120.400 0.004 0.000 2.444 118 K HA 0.051 4.361 4.320 -0.016 0.000 0.193 118 K C 1.769 178.377 176.600 0.014 0.000 1.024 118 K CA 0.950 57.244 56.287 0.010 0.000 1.077 118 K CB -0.005 32.503 32.500 0.013 0.000 0.833 118 K HN 0.666 nan 8.250 nan 0.000 0.517 119 C N 0.169 119.480 119.300 0.018 0.000 2.800 119 C HA 0.124 4.574 4.460 -0.016 0.000 0.379 119 C C 0.439 175.446 174.990 0.029 0.000 1.304 119 C CA -0.053 58.980 59.018 0.024 0.000 1.960 119 C CB 0.401 28.159 27.740 0.030 0.000 2.599 119 C HN 0.391 nan 8.230 nan 0.000 0.578 120 Q N 1.123 120.944 119.800 0.035 0.000 2.626 120 Q HA 0.450 4.781 4.340 -0.016 0.000 0.300 120 Q C -1.296 174.726 176.000 0.037 0.000 0.988 120 Q CA -0.143 55.684 55.803 0.040 0.000 0.761 120 Q CB 1.372 30.144 28.738 0.057 0.000 1.494 120 Q HN 0.246 nan 8.270 nan 0.000 0.439 121 K N 2.119 122.542 120.400 0.038 0.000 2.231 121 K HA 0.426 4.736 4.320 -0.016 0.000 0.275 121 K C 0.261 176.894 176.600 0.055 0.000 1.105 121 K CA -0.559 55.748 56.287 0.034 0.000 0.931 121 K CB -0.464 32.052 32.500 0.026 0.000 1.296 121 K HN 0.450 nan 8.250 nan 0.000 0.446 122 L N 2.401 123.657 121.223 0.055 0.000 2.543 122 L HA 0.118 4.448 4.340 -0.016 0.000 0.285 122 L C 1.493 178.427 176.870 0.108 0.000 1.236 122 L CA 0.387 55.285 54.840 0.097 0.000 0.871 122 L CB -0.183 41.872 42.059 -0.006 0.000 1.121 122 L HN 0.871 nan 8.230 nan 0.000 0.501 123 T N -2.000 112.651 114.554 0.163 0.000 2.899 123 T HA 0.102 4.442 4.350 -0.016 0.000 0.284 123 T C 0.983 175.769 174.700 0.143 0.000 1.004 123 T CA -0.448 61.727 62.100 0.126 0.000 1.043 123 T CB 1.230 70.161 68.868 0.105 0.000 1.013 123 T HN 0.619 nan 8.240 nan 0.000 0.518 124 D N 0.644 121.113 120.400 0.115 0.000 2.172 124 D HA -0.206 4.425 4.640 -0.016 0.000 0.196 124 D C 1.573 177.956 176.300 0.138 0.000 0.999 124 D CA 1.997 56.077 54.000 0.132 0.000 0.856 124 D CB -0.304 40.567 40.800 0.118 0.000 0.934 124 D HN 0.860 nan 8.370 nan 0.000 0.453 125 D N -1.760 118.719 120.400 0.131 0.000 2.178 125 D HA -0.171 4.459 4.640 -0.016 0.000 0.202 125 D C 1.935 178.396 176.300 0.269 0.000 0.974 125 D CA 1.050 55.144 54.000 0.156 0.000 0.841 125 D CB -0.201 40.662 40.800 0.105 0.000 0.953 125 D HN 0.452 nan 8.370 nan 0.000 0.478 126 H N -1.003 118.144 119.070 0.129 0.000 2.428 126 H HA -0.029 4.517 4.556 -0.016 0.000 0.296 126 H C 1.881 177.299 175.328 0.149 0.000 1.062 126 H CA 0.831 56.971 56.048 0.153 0.000 1.350 126 H CB 0.433 30.260 29.762 0.108 0.000 1.403 126 H HN 0.061 nan 8.280 nan 0.000 0.533 127 V N 0.967 120.986 119.914 0.174 0.000 2.307 127 V HA -0.268 3.842 4.120 -0.016 0.000 0.245 127 V C 2.315 178.539 176.094 0.217 0.000 1.045 127 V CA 1.779 64.156 62.300 0.128 0.000 1.024 127 V CB -0.567 31.347 31.823 0.152 0.000 0.651 127 V HN 0.479 nan 8.190 nan 0.000 0.449 128 Q N -0.943 118.979 119.800 0.202 0.000 2.045 128 Q HA -0.262 4.069 4.340 -0.016 0.000 0.206 128 Q C 2.200 178.342 176.000 0.237 0.000 0.991 128 Q CA 2.384 58.294 55.803 0.178 0.000 0.851 128 Q CB -0.375 28.373 28.738 0.018 0.000 0.911 128 Q HN 0.611 nan 8.270 nan 0.000 0.418 129 F N 0.853 120.722 119.950 -0.135 0.000 2.126 129 F HA -0.239 4.279 4.527 -0.016 0.000 0.299 129 F C 1.754 177.462 175.800 -0.153 0.000 1.096 129 F CA 1.061 58.768 58.000 -0.487 0.000 1.255 129 F CB -0.263 38.567 39.000 -0.283 0.000 0.997 129 F HN 0.034 nan 8.300 nan 0.000 0.479 130 L N 0.182 121.349 121.223 -0.094 0.000 1.988 130 L HA -0.204 4.126 4.340 -0.016 0.000 0.207 130 L C 2.501 179.292 176.870 -0.132 0.000 1.071 130 L CA 1.367 56.091 54.840 -0.193 0.000 0.744 130 L CB -1.495 40.480 42.059 -0.140 0.000 0.893 130 L HN 0.098 nan 8.230 nan 0.000 0.433 131 I N -1.353 119.238 120.570 0.035 0.000 2.264 131 I HA -0.344 3.816 4.170 -0.016 0.000 0.248 131 I C 2.541 178.582 176.117 -0.127 0.000 1.111 131 I CA 1.287 62.625 61.300 0.064 0.000 1.382 131 I CB -1.401 36.779 38.000 0.300 0.000 1.060 131 I HN 0.315 nan 8.210 nan 0.000 0.418 132 Y N 2.202 122.339 120.300 -0.272 0.000 2.128 132 Y HA -0.297 4.244 4.550 -0.016 0.000 0.284 132 Y C 2.708 178.351 175.900 -0.430 0.000 1.154 132 Y CA 1.978 59.696 58.100 -0.637 0.000 1.149 132 Y CB -0.295 37.906 38.460 -0.432 0.000 0.976 132 Y HN 0.253 nan 8.280 nan 0.000 0.505 133 Q N -0.132 119.474 119.800 -0.323 0.000 2.167 133 Q HA -0.127 4.203 4.340 -0.016 0.000 0.202 133 Q C 2.300 178.116 176.000 -0.306 0.000 0.970 133 Q CA 1.741 57.348 55.803 -0.326 0.000 0.855 133 Q CB -0.109 28.419 28.738 -0.348 0.000 0.911 133 Q HN 0.580 nan 8.270 nan 0.000 0.438 134 I N 0.537 120.936 120.570 -0.286 0.000 2.179 134 I HA -0.294 3.866 4.170 -0.016 0.000 0.242 134 I C 2.070 178.019 176.117 -0.279 0.000 1.088 134 I CA 1.184 62.340 61.300 -0.241 0.000 1.357 134 I CB -0.196 37.686 38.000 -0.196 0.000 1.051 134 I HN 0.201 nan 8.210 nan 0.000 0.409 135 L N 0.005 121.017 121.223 -0.351 0.000 2.141 135 L HA -0.168 4.163 4.340 -0.016 0.000 0.209 135 L C 2.723 179.375 176.870 -0.363 0.000 1.094 135 L CA 1.035 55.664 54.840 -0.352 0.000 0.763 135 L CB -0.500 41.313 42.059 -0.410 0.000 0.908 135 L HN 0.201 nan 8.230 nan 0.000 0.437 136 R N 0.121 120.357 120.500 -0.440 0.000 2.062 136 R HA -0.106 4.225 4.340 -0.016 0.000 0.229 136 R C 2.318 178.496 176.300 -0.203 0.000 1.128 136 R CA 1.321 57.242 56.100 -0.299 0.000 0.960 136 R CB -0.430 29.682 30.300 -0.313 0.000 0.855 136 R HN 0.371 nan 8.270 nan 0.000 0.432 137 G N 0.958 109.623 108.800 -0.226 0.000 2.418 137 G HA2 -0.243 3.707 3.960 -0.016 0.000 0.217 137 G HA3 -0.243 3.707 3.960 -0.016 0.000 0.217 137 G C 1.223 175.953 174.900 -0.283 0.000 1.158 137 G CA 0.376 45.279 45.100 -0.327 0.000 0.771 137 G HN 0.174 nan 8.290 nan 0.000 0.545 138 L N 0.752 121.797 121.223 -0.298 0.000 2.093 138 L HA 0.101 4.431 4.340 -0.016 0.000 0.208 138 L C 2.687 179.296 176.870 -0.435 0.000 1.085 138 L CA 1.845 56.419 54.840 -0.442 0.000 0.755 138 L CB -0.621 41.159 42.059 -0.466 0.000 0.904 138 L HN 0.303 nan 8.230 nan 0.000 0.435 139 K N -1.618 118.637 120.400 -0.241 0.000 2.032 139 K HA -0.286 4.024 4.320 -0.016 0.000 0.209 139 K C 2.321 178.900 176.600 -0.035 0.000 1.048 139 K CA 1.898 58.127 56.287 -0.096 0.000 0.927 139 K CB -0.447 32.027 32.500 -0.043 0.000 0.712 139 K HN 0.253 nan 8.250 nan 0.000 0.441 140 Y N 1.546 121.698 120.300 -0.247 0.000 2.070 140 Y HA -0.223 4.317 4.550 -0.016 0.000 0.279 140 Y C 1.936 177.764 175.900 -0.120 0.000 1.134 140 Y CA 1.998 59.967 58.100 -0.217 0.000 1.113 140 Y CB -0.343 37.798 38.460 -0.532 0.000 0.981 140 Y HN 0.026 nan 8.280 nan 0.000 0.487 141 I N -0.144 120.372 120.570 -0.090 0.000 2.113 141 I HA -0.481 3.679 4.170 -0.016 0.000 0.242 141 I C 2.284 178.415 176.117 0.023 0.000 1.057 141 I CA 2.268 63.529 61.300 -0.065 0.000 1.314 141 I CB -0.793 37.202 38.000 -0.009 0.000 1.022 141 I HN 0.422 nan 8.210 nan 0.000 0.408 142 H N -0.209 118.832 119.070 -0.050 0.000 2.489 142 H HA -0.099 4.447 4.556 -0.016 0.000 0.293 142 H C 2.372 177.673 175.328 -0.046 0.000 1.066 142 H CA 1.022 57.051 56.048 -0.032 0.000 1.305 142 H CB 0.065 29.820 29.762 -0.012 0.000 1.386 142 H HN 0.436 nan 8.280 nan 0.000 0.551 143 S N 0.154 115.877 115.700 0.037 0.000 2.522 143 S HA 0.093 4.553 4.470 -0.016 0.000 0.227 143 S C 1.950 176.521 174.600 -0.049 0.000 0.986 143 S CA 0.340 58.535 58.200 -0.009 0.000 0.929 143 S CB 0.323 63.505 63.200 -0.031 0.000 0.769 143 S HN 0.384 nan 8.310 nan 0.000 0.529 144 A N 0.837 123.610 122.820 -0.079 0.000 2.275 144 A HA 0.335 4.645 4.320 -0.016 0.000 0.212 144 A C 0.690 178.266 177.584 -0.013 0.000 1.201 144 A CA 0.391 52.388 52.037 -0.067 0.000 0.843 144 A CB -0.378 18.552 19.000 -0.117 0.000 0.873 144 A HN 0.375 nan 8.150 nan 0.000 0.492 145 D N -1.559 118.842 120.400 0.003 0.000 2.947 145 D HA -0.129 4.501 4.640 -0.016 0.000 0.224 145 D C -0.482 175.818 176.300 0.001 0.000 1.132 145 D CA 0.763 54.764 54.000 0.001 0.000 0.801 145 D CB -1.538 39.264 40.800 0.003 0.000 1.097 145 D HN 0.485 nan 8.370 nan 0.000 0.431 146 I N 0.661 121.250 120.570 0.030 0.000 2.441 146 I HA 0.404 4.564 4.170 -0.016 0.000 0.295 146 I C 0.592 176.776 176.117 0.111 0.000 0.994 146 I CA -0.837 60.487 61.300 0.040 0.000 1.144 146 I CB 1.526 39.544 38.000 0.030 0.000 1.314 146 I HN -0.087 nan 8.210 nan 0.000 0.445 147 I N 5.110 125.731 120.570 0.084 0.000 2.336 147 I HA 0.187 4.347 4.170 -0.016 0.000 0.292 147 I C 0.941 177.155 176.117 0.161 0.000 0.991 147 I CA -0.402 60.983 61.300 0.142 0.000 1.227 147 I CB 1.454 39.529 38.000 0.124 0.000 1.366 147 I HN 0.679 nan 8.210 nan 0.000 0.466 148 H N 5.978 125.133 119.070 0.141 0.000 2.326 148 H HA -0.087 4.459 4.556 -0.017 0.000 0.301 148 H C 1.229 176.599 175.328 0.069 0.000 1.081 148 H CA 2.248 58.346 56.048 0.082 0.000 1.334 148 H CB 0.247 30.045 29.762 0.059 0.000 1.385 148 H HN 0.634 nan 8.280 nan 0.000 0.504 149 R N -1.880 118.778 120.500 0.263 0.000 3.746 149 R HA -0.194 4.137 4.340 -0.016 0.000 0.465 149 R C -0.351 176.071 176.300 0.202 0.000 0.725 149 R CA 1.446 57.648 56.100 0.170 0.000 1.545 149 R CB -1.549 28.825 30.300 0.124 0.000 2.197 149 R HN 0.419 nan 8.270 nan 0.000 0.438 150 D N 0.097 120.749 120.400 0.420 0.000 2.952 150 D HA 0.262 4.892 4.640 -0.016 0.000 0.373 150 D C -0.890 175.519 176.300 0.181 0.000 1.360 150 D CA -0.177 53.992 54.000 0.283 0.000 0.788 150 D CB 0.398 41.302 40.800 0.174 0.000 1.192 150 D HN 0.098 nan 8.370 nan 0.000 0.462 151 L N 1.904 123.115 121.223 -0.019 0.000 2.360 151 L HA 0.341 4.671 4.340 -0.016 0.000 0.276 151 L C 0.181 176.927 176.870 -0.207 0.000 1.121 151 L CA 0.360 55.024 54.840 -0.293 0.000 0.845 151 L CB 0.402 42.293 42.059 -0.280 0.000 1.143 151 L HN 0.143 nan 8.230 nan 0.000 0.452 152 K N 2.382 122.576 120.400 -0.342 0.000 2.642 152 K HA 0.387 4.697 4.320 -0.016 0.000 0.290 152 K C -2.731 173.567 176.600 -0.502 0.000 1.006 152 K CA -1.430 54.463 56.287 -0.656 0.000 0.869 152 K CB 0.906 33.075 32.500 -0.552 0.000 1.499 152 K HN -0.066 nan 8.250 nan 0.000 0.403 153 P HA -0.200 nan 4.420 nan 0.000 0.219 153 P C 1.005 178.137 177.300 -0.280 0.000 1.146 153 P CA 1.484 64.393 63.100 -0.318 0.000 0.808 153 P CB 0.082 31.644 31.700 -0.230 0.000 0.779 154 S N -2.141 113.375 115.700 -0.306 0.000 2.607 154 S HA 0.028 4.488 4.470 -0.016 0.000 0.224 154 S C 1.268 175.580 174.600 -0.479 0.000 0.969 154 S CA 0.380 58.328 58.200 -0.419 0.000 0.927 154 S CB -1.319 61.648 63.200 -0.387 0.000 0.772 154 S HN 0.155 nan 8.310 nan 0.000 0.533 155 N N 0.416 118.983 118.700 -0.222 0.000 2.235 155 N HA 0.372 5.102 4.740 -0.016 0.000 0.209 155 N C -1.080 174.445 175.510 0.026 0.000 1.122 155 N CA -0.106 52.950 53.050 0.010 0.000 0.845 155 N CB 0.325 38.844 38.487 0.053 0.000 1.004 155 N HN 0.368 nan 8.380 nan 0.000 0.499 156 L N 0.922 122.100 121.223 -0.075 0.000 2.349 156 L HA 0.614 4.944 4.340 -0.016 0.000 0.278 156 L C -0.515 176.352 176.870 -0.004 0.000 0.996 156 L CA -0.927 53.886 54.840 -0.047 0.000 0.825 156 L CB 1.827 43.814 42.059 -0.120 0.000 1.243 156 L HN -0.099 nan 8.230 nan 0.000 0.412 157 A N 4.105 126.968 122.820 0.073 0.000 2.260 157 A HA 0.685 4.995 4.320 -0.016 0.000 0.312 157 A C -0.396 177.209 177.584 0.035 0.000 1.321 157 A CA -0.405 51.693 52.037 0.102 0.000 0.928 157 A CB 0.612 19.710 19.000 0.163 0.000 1.158 157 A HN 0.426 nan 8.150 nan 0.000 0.542 158 V N 4.940 124.868 119.914 0.024 0.000 2.357 158 V HA 0.242 4.352 4.120 -0.016 0.000 0.284 158 V C 0.132 176.250 176.094 0.040 0.000 1.018 158 V CA -0.944 61.366 62.300 0.016 0.000 0.841 158 V CB 0.979 32.804 31.823 0.003 0.000 0.991 158 V HN 1.056 nan 8.190 nan 0.000 0.437 159 N N 3.612 122.336 118.700 0.041 0.000 2.366 159 N HA 0.159 4.889 4.740 -0.016 0.000 0.277 159 N C 0.699 176.247 175.510 0.062 0.000 1.275 159 N CA -0.494 52.584 53.050 0.046 0.000 0.964 159 N CB 0.659 39.163 38.487 0.028 0.000 1.167 159 N HN 0.467 nan 8.380 nan 0.000 0.568 160 E N -1.118 119.115 120.200 0.055 0.000 2.204 160 E HA -0.096 4.245 4.350 -0.016 0.000 0.194 160 E C 0.311 176.949 176.600 0.063 0.000 0.989 160 E CA 1.204 57.637 56.400 0.055 0.000 0.824 160 E CB -0.141 29.583 29.700 0.040 0.000 0.756 160 E HN 0.546 nan 8.360 nan 0.000 0.477 161 D N -0.961 119.482 120.400 0.072 0.000 2.349 161 D HA 0.015 4.645 4.640 -0.016 0.000 0.224 161 D C 0.135 176.546 176.300 0.184 0.000 1.029 161 D CA 0.267 54.322 54.000 0.093 0.000 0.879 161 D CB 0.137 40.987 40.800 0.083 0.000 0.906 161 D HN 0.110 nan 8.370 nan 0.000 0.528 162 C N 0.913 120.329 119.300 0.194 0.000 4.534 162 C HA -0.161 4.289 4.460 -0.016 0.000 0.275 162 C C 0.352 175.462 174.990 0.200 0.000 1.291 162 C CA -0.431 58.757 59.018 0.283 0.000 1.876 162 C CB -2.442 25.594 27.740 0.493 0.000 1.339 162 C HN 0.352 nan 8.230 nan 0.000 0.746 163 E N 0.020 120.296 120.200 0.126 0.000 2.223 163 E HA 0.470 4.810 4.350 -0.016 0.000 0.282 163 E C -0.083 176.488 176.600 -0.048 0.000 1.046 163 E CA 0.009 56.422 56.400 0.022 0.000 0.857 163 E CB 0.829 30.561 29.700 0.053 0.000 1.055 163 E HN 0.530 nan 8.360 nan 0.000 0.409 164 L N 3.679 124.825 121.223 -0.128 0.000 2.317 164 L HA 0.424 4.755 4.340 -0.016 0.000 0.281 164 L C -0.924 175.902 176.870 -0.073 0.000 1.024 164 L CA -0.432 54.341 54.840 -0.113 0.000 0.810 164 L CB 0.707 42.655 42.059 -0.184 0.000 1.240 164 L HN 0.363 nan 8.230 nan 0.000 0.427 165 K N 5.936 126.315 120.400 -0.034 0.000 2.397 165 K HA 0.502 4.812 4.320 -0.016 0.000 0.253 165 K C -1.158 175.448 176.600 0.009 0.000 0.932 165 K CA -0.635 55.650 56.287 -0.003 0.000 0.795 165 K CB 2.217 34.729 32.500 0.021 0.000 1.159 165 K HN 0.528 nan 8.250 nan 0.000 0.424 166 I N 5.450 126.022 120.570 0.004 0.000 2.441 166 I HA 0.235 4.396 4.170 -0.016 0.000 0.287 166 I C 0.202 176.376 176.117 0.095 0.000 1.049 166 I CA -0.343 60.967 61.300 0.016 0.000 1.381 166 I CB 0.228 38.216 38.000 -0.020 0.000 1.409 166 I HN 0.480 nan 8.210 nan 0.000 0.523 167 L N 3.008 124.326 121.223 0.158 0.000 2.503 167 L HA 0.718 5.048 4.340 -0.016 0.000 0.248 167 L C -1.079 175.963 176.870 0.287 0.000 1.126 167 L CA -0.883 54.067 54.840 0.184 0.000 0.929 167 L CB 1.866 43.981 42.059 0.094 0.000 1.544 167 L HN 0.264 nan 8.230 nan 0.000 0.404 168 D N -0.273 120.210 120.400 0.138 0.000 2.434 168 D HA 0.326 4.957 4.640 -0.016 0.000 0.275 168 D C 0.437 176.775 176.300 0.065 0.000 1.172 168 D CA -0.264 53.798 54.000 0.103 0.000 0.916 168 D CB 0.604 41.364 40.800 -0.067 0.000 1.041 168 D HN 0.568 nan 8.370 nan 0.000 0.501 169 F N 1.206 121.147 119.950 -0.015 0.000 2.346 169 F HA -0.057 4.460 4.527 -0.017 0.000 0.301 169 F C 2.051 177.809 175.800 -0.070 0.000 1.070 169 F CA 0.673 58.653 58.000 -0.033 0.000 1.407 169 F CB 0.148 39.132 39.000 -0.028 0.000 1.072 169 F HN 0.322 nan 8.300 nan 0.000 0.543 170 G N 0.452 109.289 108.800 0.062 0.000 2.254 170 G HA2 0.225 4.175 3.960 -0.016 0.000 0.253 170 G HA3 0.225 4.175 3.960 -0.016 0.000 0.253 170 G C 0.288 175.068 174.900 -0.199 0.000 1.246 170 G CA -0.239 44.804 45.100 -0.095 0.000 0.946 170 G HN 0.387 nan 8.290 nan 0.000 0.474 171 L N 1.454 122.566 121.223 -0.185 0.000 3.086 171 L HA 0.558 4.888 4.340 -0.016 0.000 0.274 171 L C 0.889 177.704 176.870 -0.091 0.000 1.184 171 L CA 0.546 55.309 54.840 -0.128 0.000 1.002 171 L CB 0.013 42.071 42.059 -0.002 0.000 1.383 171 L HN 0.774 nan 8.230 nan 0.000 0.582 184 A N 1.035 123.238 122.820 -1.030 0.000 2.451 184 A HA 0.542 4.852 4.320 -0.016 0.000 0.266 184 A C 1.485 178.770 177.584 -0.498 0.000 1.119 184 A CA 0.831 52.315 52.037 -0.921 0.000 0.786 184 A CB 0.548 18.686 19.000 -1.436 0.000 1.061 184 A HN 0.675 nan 8.150 nan 0.000 0.503 185 T N 2.011 116.454 114.554 -0.185 0.000 2.665 185 T HA -0.226 4.114 4.350 -0.016 0.000 0.268 185 T C 2.096 176.824 174.700 0.045 0.000 1.035 185 T CA 1.820 63.933 62.100 0.021 0.000 1.151 185 T CB -0.299 68.573 68.868 0.007 0.000 0.862 185 T HN 0.756 nan 8.240 nan 0.000 0.438 186 R N -0.344 120.103 120.500 -0.088 0.000 2.224 186 R HA -0.232 4.099 4.340 -0.016 0.000 0.255 186 R C 2.107 178.435 176.300 0.047 0.000 1.130 186 R CA 2.390 58.423 56.100 -0.113 0.000 0.957 186 R CB -0.415 29.794 30.300 -0.152 0.000 0.907 186 R HN 0.477 nan 8.270 nan 0.000 0.446 187 W N -0.978 120.286 121.300 -0.061 0.000 2.421 187 W HA -0.143 4.506 4.660 -0.017 0.000 0.270 187 W C 1.212 177.495 176.519 -0.393 0.000 1.233 187 W CA 0.675 57.861 57.345 -0.264 0.000 1.226 187 W CB -0.658 28.514 29.460 -0.479 0.000 1.121 187 W HN 0.288 nan 8.180 nan 0.000 0.579 188 Y N -1.025 119.468 120.300 0.320 0.000 2.531 188 Y HA 0.268 4.808 4.550 -0.016 0.000 0.249 188 Y C 1.134 177.212 175.900 0.295 0.000 1.168 188 Y CA -0.561 57.704 58.100 0.275 0.000 1.226 188 Y CB -0.111 38.446 38.460 0.163 0.000 1.177 188 Y HN -0.362 nan 8.280 nan 0.000 0.527 189 R N 1.532 122.209 120.500 0.295 0.000 2.349 189 R HA 0.657 4.987 4.340 -0.016 0.000 0.299 189 R C -0.005 176.270 176.300 -0.042 0.000 1.027 189 R CA -0.369 55.806 56.100 0.124 0.000 0.958 189 R CB 0.623 30.916 30.300 -0.011 0.000 1.047 189 R HN 0.179 nan 8.270 nan 0.000 0.468 190 A N 6.014 128.703 122.820 -0.218 0.000 2.498 190 A HA 0.203 4.514 4.320 -0.016 0.000 0.239 190 A C -1.622 175.532 177.584 -0.717 0.000 1.068 190 A CA -1.179 50.417 52.037 -0.736 0.000 0.766 190 A CB 0.105 18.825 19.000 -0.466 0.000 1.003 190 A HN 0.781 nan 8.150 nan 0.000 0.497 191 P HA -0.217 nan 4.420 nan 0.000 0.217 191 P C 1.116 178.217 177.300 -0.332 0.000 1.150 191 P CA 1.538 64.295 63.100 -0.571 0.000 0.832 191 P CB 0.015 31.352 31.700 -0.605 0.000 0.787 192 E N 0.787 120.740 120.200 -0.412 0.000 2.171 192 E HA -0.192 4.149 4.350 -0.016 0.000 0.197 192 E C 2.102 178.697 176.600 -0.008 0.000 0.997 192 E CA 1.208 57.449 56.400 -0.265 0.000 0.810 192 E CB -1.379 27.904 29.700 -0.696 0.000 0.738 192 E HN 0.323 nan 8.360 nan 0.000 0.467 193 I N 0.627 121.090 120.570 -0.179 0.000 2.353 193 I HA -0.180 3.980 4.170 -0.016 0.000 0.248 193 I C 2.705 178.852 176.117 0.051 0.000 1.119 193 I CA 1.028 62.279 61.300 -0.082 0.000 1.417 193 I CB -0.232 37.629 38.000 -0.232 0.000 1.078 193 I HN 0.020 nan 8.210 nan 0.000 0.421 194 M N -0.088 119.508 119.600 -0.006 0.000 2.557 194 M HA -0.056 4.414 4.480 -0.016 0.000 0.259 194 M C 1.398 177.771 176.300 0.122 0.000 1.086 194 M CA 1.075 56.421 55.300 0.077 0.000 1.096 194 M CB 0.084 32.654 32.600 -0.049 0.000 1.424 194 M HN 0.242 nan 8.290 nan 0.000 0.488 195 L N -0.434 120.878 121.223 0.149 0.000 2.667 195 L HA 0.159 4.489 4.340 -0.016 0.000 0.232 195 L C 0.283 177.255 176.870 0.170 0.000 1.138 195 L CA -0.253 54.694 54.840 0.178 0.000 0.921 195 L CB -0.511 41.729 42.059 0.303 0.000 1.180 195 L HN 0.366 nan 8.230 nan 0.000 0.487 196 N N 0.708 119.523 118.700 0.192 0.000 2.714 196 N HA -0.248 4.482 4.740 -0.016 0.000 0.253 196 N C -0.367 175.257 175.510 0.190 0.000 1.024 196 N CA 0.230 53.383 53.050 0.172 0.000 0.726 196 N CB -0.743 37.790 38.487 0.077 0.000 0.908 196 N HN 0.343 nan 8.380 nan 0.000 0.542 197 W N 0.720 122.082 121.300 0.104 0.000 2.190 197 W HA 0.114 4.768 4.660 -0.010 0.000 0.330 197 W C 1.489 178.061 176.519 0.089 0.000 1.299 197 W CA -0.445 56.959 57.345 0.098 0.000 1.215 197 W CB 0.490 30.029 29.460 0.132 0.000 1.147 197 W HN 0.354 nan 8.180 nan 0.000 0.563 198 M N 3.424 123.120 119.600 0.160 0.000 2.081 198 M HA -0.078 4.392 4.480 -0.016 0.000 0.261 198 M C 1.622 177.934 176.300 0.020 0.000 1.075 198 M CA 1.978 57.316 55.300 0.062 0.000 1.133 198 M CB -1.271 31.324 32.600 -0.008 0.000 1.330 198 M HN 0.456 nan 8.290 nan 0.000 0.414 199 H N -1.900 117.226 119.070 0.094 0.000 2.505 199 H HA 0.610 5.156 4.556 -0.016 0.000 0.358 199 H C -0.816 174.557 175.328 0.073 0.000 1.304 199 H CA -0.153 55.894 56.048 -0.001 0.000 1.393 199 H CB 0.131 29.926 29.762 0.055 0.000 1.591 199 H HN 0.505 nan 8.280 nan 0.000 0.595 200 Y N -0.925 119.401 120.300 0.044 0.000 2.687 200 Y HA 0.428 4.967 4.550 -0.018 0.000 0.338 200 Y C -1.112 174.758 175.900 -0.051 0.000 1.189 200 Y CA -1.090 56.997 58.100 -0.023 0.000 1.097 200 Y CB 0.752 39.185 38.460 -0.044 0.000 1.342 200 Y HN 1.053 nan 8.280 nan 0.000 0.461 201 N N -0.452 118.363 118.700 0.191 0.000 2.890 201 N HA 0.300 5.030 4.740 -0.016 0.000 0.317 201 N C -0.032 175.469 175.510 -0.014 0.000 1.355 201 N CA -0.803 52.285 53.050 0.063 0.000 0.803 201 N CB 1.037 39.523 38.487 -0.002 0.000 1.465 201 N HN 0.821 nan 8.380 nan 0.000 0.591 202 Q N -1.000 118.720 119.800 -0.134 0.000 2.234 202 Q HA -0.129 4.201 4.340 -0.016 0.000 0.206 202 Q C 1.006 176.894 176.000 -0.187 0.000 0.980 202 Q CA 2.054 57.644 55.803 -0.355 0.000 0.869 202 Q CB -0.620 27.666 28.738 -0.753 0.000 0.912 202 Q HN 0.898 nan 8.270 nan 0.000 0.436 203 T N -1.020 113.490 114.554 -0.074 0.000 3.025 203 T HA -0.078 4.262 4.350 -0.016 0.000 0.270 203 T C 1.992 176.724 174.700 0.054 0.000 1.126 203 T CA 0.912 63.025 62.100 0.023 0.000 1.105 203 T CB -0.730 68.150 68.868 0.020 0.000 0.884 203 T HN 0.296 nan 8.240 nan 0.000 0.522 204 V N 0.583 120.489 119.914 -0.014 0.000 2.380 204 V HA -0.225 3.885 4.120 -0.016 0.000 0.251 204 V C 2.043 178.203 176.094 0.110 0.000 1.063 204 V CA 2.190 64.472 62.300 -0.030 0.000 1.055 204 V CB -0.806 30.882 31.823 -0.224 0.000 0.657 204 V HN 0.271 nan 8.190 nan 0.000 0.455 205 D N 0.260 120.743 120.400 0.138 0.000 2.149 205 D HA 0.003 4.633 4.640 -0.016 0.000 0.201 205 D C 2.244 178.638 176.300 0.156 0.000 0.972 205 D CA 1.299 55.404 54.000 0.175 0.000 0.835 205 D CB -0.102 40.864 40.800 0.275 0.000 0.966 205 D HN 0.431 nan 8.370 nan 0.000 0.476 206 I N 0.604 121.277 120.570 0.172 0.000 2.286 206 I HA -0.228 3.932 4.170 -0.016 0.000 0.248 206 I C 2.376 178.567 176.117 0.122 0.000 1.115 206 I CA 0.741 62.114 61.300 0.121 0.000 1.392 206 I CB -0.923 37.145 38.000 0.114 0.000 1.065 206 I HN 0.284 nan 8.210 nan 0.000 0.418 207 W N 2.337 123.650 121.300 0.023 0.000 2.318 207 W HA -0.269 4.383 4.660 -0.013 0.000 0.313 207 W C 2.554 179.119 176.519 0.078 0.000 1.221 207 W CA 2.132 59.499 57.345 0.037 0.000 1.266 207 W CB -0.317 29.141 29.460 -0.004 0.000 1.150 207 W HN 0.140 nan 8.180 nan 0.000 0.496 208 S N 0.802 116.650 115.700 0.245 0.000 2.368 208 S HA -0.195 4.265 4.470 -0.016 0.000 0.225 208 S C 1.850 176.484 174.600 0.058 0.000 1.030 208 S CA 1.721 60.037 58.200 0.194 0.000 0.999 208 S CB -0.936 62.377 63.200 0.188 0.000 0.844 208 S HN 0.143 nan 8.310 nan 0.000 0.459 209 V N 2.095 122.008 119.914 -0.001 0.000 2.343 209 V HA -0.152 3.959 4.120 -0.016 0.000 0.247 209 V C 2.686 178.731 176.094 -0.081 0.000 1.051 209 V CA 1.862 64.134 62.300 -0.047 0.000 1.036 209 V CB -1.700 30.094 31.823 -0.049 0.000 0.654 209 V HN 0.585 nan 8.190 nan 0.000 0.451 210 G N -0.621 108.096 108.800 -0.138 0.000 2.514 210 G HA2 -0.318 3.632 3.960 -0.016 0.000 0.217 210 G HA3 -0.318 3.632 3.960 -0.016 0.000 0.217 210 G C 1.771 176.538 174.900 -0.222 0.000 1.198 210 G CA 1.528 46.493 45.100 -0.225 0.000 0.780 210 G HN 0.536 nan 8.290 nan 0.000 0.565 211 C N 0.554 119.732 119.300 -0.204 0.000 2.398 211 C HA -0.060 4.390 4.460 -0.016 0.000 0.276 211 C C 2.882 177.901 174.990 0.048 0.000 1.222 211 C CA 0.752 59.723 59.018 -0.078 0.000 1.746 211 C CB -1.190 26.597 27.740 0.079 0.000 2.039 211 C HN 0.485 nan 8.230 nan 0.000 0.470 212 I N 0.330 120.975 120.570 0.124 0.000 2.163 212 I HA -0.321 3.839 4.170 -0.016 0.000 0.243 212 I C 2.716 178.812 176.117 -0.035 0.000 1.085 212 I CA 1.942 63.282 61.300 0.067 0.000 1.347 212 I CB -0.570 37.407 38.000 -0.039 0.000 1.044 212 I HN 0.391 nan 8.210 nan 0.000 0.408 213 M N 0.751 120.299 119.600 -0.087 0.000 2.117 213 M HA -0.216 4.255 4.480 -0.016 0.000 0.262 213 M C 2.487 178.669 176.300 -0.198 0.000 1.065 213 M CA 2.094 57.318 55.300 -0.126 0.000 1.114 213 M CB -0.151 32.362 32.600 -0.145 0.000 1.361 213 M HN 0.301 nan 8.290 nan 0.000 0.408 214 A N 0.169 122.833 122.820 -0.260 0.000 1.892 214 A HA -0.295 4.015 4.320 -0.016 0.000 0.218 214 A C 1.916 179.407 177.584 -0.155 0.000 1.188 214 A CA 2.338 54.175 52.037 -0.334 0.000 0.631 214 A CB -1.051 17.782 19.000 -0.279 0.000 0.822 214 A HN 0.720 nan 8.150 nan 0.000 0.447 215 E N -0.388 119.757 120.200 -0.092 0.000 2.150 215 E HA -0.112 4.229 4.350 -0.016 0.000 0.193 215 E C 1.888 178.463 176.600 -0.042 0.000 0.985 215 E CA 0.845 57.219 56.400 -0.044 0.000 0.814 215 E CB -0.172 29.544 29.700 0.026 0.000 0.752 215 E HN 0.659 nan 8.360 nan 0.000 0.466 216 L N 0.274 121.461 121.223 -0.060 0.000 2.109 216 L HA -0.122 4.208 4.340 -0.016 0.000 0.207 216 L C 2.394 179.236 176.870 -0.046 0.000 1.086 216 L CA 0.622 55.428 54.840 -0.058 0.000 0.760 216 L CB -0.304 41.715 42.059 -0.068 0.000 0.910 216 L HN 0.245 nan 8.230 nan 0.000 0.437 217 L N -0.444 120.737 121.223 -0.070 0.000 2.217 217 L HA -0.130 4.200 4.340 -0.016 0.000 0.211 217 L C 2.520 179.392 176.870 0.003 0.000 1.107 217 L CA 1.707 56.516 54.840 -0.051 0.000 0.783 217 L CB -0.578 41.394 42.059 -0.145 0.000 0.919 217 L HN 0.442 nan 8.230 nan 0.000 0.442 218 T N -5.666 108.895 114.554 0.012 0.000 2.978 218 T HA 0.309 4.649 4.350 -0.016 0.000 0.248 218 T C 1.444 176.140 174.700 -0.008 0.000 1.018 218 T CA 0.534 62.650 62.100 0.028 0.000 1.026 218 T CB 0.982 69.878 68.868 0.047 0.000 1.032 218 T HN 0.327 nan 8.240 nan 0.000 0.485 219 G N 2.421 111.210 108.800 -0.018 0.000 2.176 219 G HA2 -0.174 3.776 3.960 -0.016 0.000 0.232 219 G HA3 -0.174 3.776 3.960 -0.016 0.000 0.232 219 G C 0.053 174.931 174.900 -0.036 0.000 0.986 219 G CA -0.046 45.041 45.100 -0.022 0.000 0.643 219 G HN 0.985 nan 8.290 nan 0.000 0.522 220 R N -0.801 119.665 120.500 -0.056 0.000 2.707 220 R HA 0.647 4.977 4.340 -0.016 0.000 0.272 220 R C -0.528 175.685 176.300 -0.144 0.000 1.011 220 R CA -0.486 55.556 56.100 -0.096 0.000 0.893 220 R CB 0.387 30.617 30.300 -0.116 0.000 1.233 220 R HN 0.033 nan 8.270 nan 0.000 0.464 221 T N 2.902 117.331 114.554 -0.209 0.000 2.849 221 T HA -0.053 4.287 4.350 -0.016 0.000 0.289 221 T C 1.279 175.740 174.700 -0.398 0.000 1.010 221 T CA 0.002 61.905 62.100 -0.329 0.000 1.161 221 T CB 0.294 68.777 68.868 -0.642 0.000 0.989 221 T HN 0.475 nan 8.240 nan 0.000 0.523 222 L N 3.870 124.827 121.223 -0.443 0.000 2.005 222 L HA 0.183 4.513 4.340 -0.016 0.000 0.207 222 L C 0.561 176.909 176.870 -0.870 0.000 1.072 222 L CA 1.741 56.159 54.840 -0.704 0.000 0.744 222 L CB -0.195 41.308 42.059 -0.927 0.000 0.895 222 L HN 0.689 nan 8.230 nan 0.000 0.433 223 F N 1.040 120.831 119.950 -0.265 0.000 2.366 223 F HA 0.363 4.881 4.527 -0.015 0.000 0.357 223 F C -1.950 173.598 175.800 -0.419 0.000 1.107 223 F CA -1.808 56.056 58.000 -0.228 0.000 1.208 223 F CB 0.518 39.480 39.000 -0.064 0.000 1.464 223 F HN 0.033 nan 8.300 nan 0.000 0.501 224 P HA 0.121 nan 4.420 nan 0.000 0.225 224 P C 0.523 177.700 177.300 -0.205 0.000 1.813 224 P CA 0.146 62.749 63.100 -0.828 0.000 1.013 224 P CB 0.279 31.559 31.700 -0.699 0.000 1.961 225 G N 1.081 109.934 108.800 0.088 0.000 2.441 225 G HA2 0.212 4.162 3.960 -0.016 0.000 0.243 225 G HA3 0.212 4.162 3.960 -0.016 0.000 0.243 225 G C 1.195 176.299 174.900 0.340 0.000 1.281 225 G CA -0.104 45.124 45.100 0.213 0.000 0.854 225 G HN 0.318 nan 8.290 nan 0.000 0.560 226 T N -1.283 113.401 114.554 0.217 0.000 2.978 226 T HA 0.093 4.434 4.350 -0.016 0.000 0.262 226 T C 0.675 175.480 174.700 0.175 0.000 1.063 226 T CA 1.255 63.476 62.100 0.201 0.000 1.140 226 T CB -0.149 68.796 68.868 0.129 0.000 0.886 226 T HN 0.688 nan 8.240 nan 0.000 0.470 227 D N -1.491 119.008 120.400 0.166 0.000 2.867 227 D HA 0.270 4.900 4.640 -0.016 0.000 0.308 227 D C 0.836 177.276 176.300 0.234 0.000 1.202 227 D CA -0.930 53.179 54.000 0.181 0.000 1.035 227 D CB 0.156 41.023 40.800 0.113 0.000 1.427 227 D HN 0.028 nan 8.370 nan 0.000 0.570 228 H N -1.029 118.062 119.070 0.036 0.000 2.372 228 H HA 0.017 4.564 4.556 -0.015 0.000 0.301 228 H C 1.551 176.891 175.328 0.020 0.000 1.065 228 H CA 0.539 56.603 56.048 0.026 0.000 1.364 228 H CB 0.234 30.000 29.762 0.007 0.000 1.406 228 H HN 0.226 nan 8.280 nan 0.000 0.521 229 I N 1.241 121.897 120.570 0.143 0.000 2.163 229 I HA -0.248 3.912 4.170 -0.016 0.000 0.243 229 I C 2.242 178.402 176.117 0.071 0.000 1.085 229 I CA 1.350 62.698 61.300 0.081 0.000 1.347 229 I CB -1.083 36.949 38.000 0.053 0.000 1.044 229 I HN 0.260 nan 8.210 nan 0.000 0.408 230 D N 0.170 120.619 120.400 0.081 0.000 2.144 230 D HA -0.246 4.384 4.640 -0.016 0.000 0.199 230 D C 2.152 178.492 176.300 0.065 0.000 0.984 230 D CA 1.200 55.245 54.000 0.075 0.000 0.834 230 D CB 0.069 40.922 40.800 0.088 0.000 0.955 230 D HN 0.182 nan 8.370 nan 0.000 0.465 231 Q N -0.004 119.837 119.800 0.068 0.000 2.030 231 Q HA -0.093 4.237 4.340 -0.016 0.000 0.204 231 Q C 2.253 178.215 176.000 -0.063 0.000 0.986 231 Q CA 1.470 57.288 55.803 0.024 0.000 0.843 231 Q CB -0.481 28.248 28.738 -0.016 0.000 0.904 231 Q HN 0.413 nan 8.270 nan 0.000 0.420 232 L N 0.109 121.304 121.223 -0.047 0.000 2.083 232 L HA -0.181 4.149 4.340 -0.016 0.000 0.209 232 L C 2.473 179.320 176.870 -0.039 0.000 1.083 232 L CA 1.636 56.437 54.840 -0.067 0.000 0.752 232 L CB -0.482 41.571 42.059 -0.011 0.000 0.899 232 L HN 0.238 nan 8.230 nan 0.000 0.433 233 K N 0.729 121.134 120.400 0.008 0.000 2.057 233 K HA -0.162 4.149 4.320 -0.016 0.000 0.207 233 K C 2.074 178.686 176.600 0.019 0.000 1.049 233 K CA 1.269 57.571 56.287 0.026 0.000 0.931 233 K CB -0.076 32.452 32.500 0.046 0.000 0.714 233 K HN 0.223 nan 8.250 nan 0.000 0.440 234 L N 0.682 121.918 121.223 0.021 0.000 2.093 234 L HA -0.133 4.197 4.340 -0.016 0.000 0.208 234 L C 2.420 179.311 176.870 0.034 0.000 1.085 234 L CA 0.987 55.883 54.840 0.094 0.000 0.755 234 L CB -0.399 41.783 42.059 0.206 0.000 0.904 234 L HN 0.216 nan 8.230 nan 0.000 0.435 235 I N -0.058 120.334 120.570 -0.297 0.000 2.226 235 I HA -0.318 3.843 4.170 -0.016 0.000 0.245 235 I C 2.408 178.490 176.117 -0.058 0.000 1.100 235 I CA 1.448 62.464 61.300 -0.473 0.000 1.374 235 I CB -0.210 37.494 38.000 -0.493 0.000 1.057 235 I HN 0.225 nan 8.210 nan 0.000 0.413 236 L N -0.185 121.022 121.223 -0.028 0.000 2.141 236 L HA -0.158 4.172 4.340 -0.016 0.000 0.209 236 L C 2.665 179.573 176.870 0.064 0.000 1.094 236 L CA 0.891 55.747 54.840 0.027 0.000 0.763 236 L CB -0.475 41.593 42.059 0.014 0.000 0.908 236 L HN 0.119 nan 8.230 nan 0.000 0.437 237 R N -0.059 120.483 120.500 0.070 0.000 2.105 237 R HA -0.177 4.153 4.340 -0.016 0.000 0.239 237 R C 2.081 178.444 176.300 0.105 0.000 1.135 237 R CA 1.400 57.546 56.100 0.077 0.000 0.967 237 R CB -0.401 29.940 30.300 0.069 0.000 0.861 237 R HN 0.176 nan 8.270 nan 0.000 0.442 238 L N -0.535 120.791 121.223 0.171 0.000 2.084 238 L HA -0.022 4.308 4.340 -0.016 0.000 0.202 238 L C 1.795 178.832 176.870 0.280 0.000 1.074 238 L CA 1.319 56.280 54.840 0.202 0.000 0.757 238 L CB -0.081 42.162 42.059 0.307 0.000 0.918 238 L HN 0.120 nan 8.230 nan 0.000 0.444 239 V N -2.269 117.817 119.914 0.287 0.000 3.650 239 V HA 0.536 4.646 4.120 -0.016 0.000 0.271 239 V C 0.934 177.132 176.094 0.173 0.000 1.281 239 V CA 0.184 62.661 62.300 0.295 0.000 1.120 239 V CB -1.129 30.903 31.823 0.349 0.000 0.856 239 V HN 0.617 nan 8.190 nan 0.000 0.443 240 G N 1.245 110.123 108.800 0.129 0.000 2.787 240 G HA2 -0.098 3.852 3.960 -0.016 0.000 0.685 240 G HA3 -0.098 3.852 3.960 -0.016 0.000 0.685 240 G C -0.153 174.782 174.900 0.058 0.000 1.437 240 G CA -0.161 44.988 45.100 0.081 0.000 0.872 240 G HN 1.482 nan 8.290 nan 0.000 0.566 241 T N 0.136 114.712 114.554 0.036 0.000 2.860 241 T HA 0.598 4.938 4.350 -0.016 0.000 0.299 241 T C -1.770 172.945 174.700 0.026 0.000 1.045 241 T CA -0.538 61.575 62.100 0.022 0.000 1.071 241 T CB 1.133 70.004 68.868 0.005 0.000 0.985 241 T HN 0.601 nan 8.240 nan 0.000 0.537 242 P HA 0.368 nan 4.420 nan 0.000 0.270 242 P C 0.318 177.633 177.300 0.026 0.000 1.223 242 P CA -0.222 62.897 63.100 0.030 0.000 0.785 242 P CB 0.107 31.833 31.700 0.044 0.000 0.923 243 G N -0.214 108.602 108.800 0.026 0.000 2.461 243 G HA2 0.439 4.389 3.960 -0.016 0.000 0.329 243 G HA3 0.439 4.389 3.960 -0.016 0.000 0.329 243 G C 1.012 175.926 174.900 0.024 0.000 1.170 243 G CA -0.177 44.936 45.100 0.022 0.000 0.935 243 G HN 0.488 nan 8.290 nan 0.000 0.492 244 A N -0.150 122.681 122.820 0.019 0.000 1.935 244 A HA -0.293 4.017 4.320 -0.016 0.000 0.224 244 A C 2.029 179.629 177.584 0.025 0.000 1.324 244 A CA 2.665 54.714 52.037 0.020 0.000 0.686 244 A CB -0.889 18.120 19.000 0.015 0.000 0.837 244 A HN 0.797 nan 8.150 nan 0.000 0.481 245 E N -1.176 119.039 120.200 0.024 0.000 2.058 245 E HA -0.204 4.137 4.350 -0.016 0.000 0.194 245 E C 1.928 178.551 176.600 0.037 0.000 0.997 245 E CA 1.462 57.879 56.400 0.027 0.000 0.801 245 E CB -0.193 29.521 29.700 0.022 0.000 0.746 245 E HN 0.507 nan 8.360 nan 0.000 0.450 246 L N 0.957 122.204 121.223 0.040 0.000 2.109 246 L HA -0.074 4.256 4.340 -0.016 0.000 0.207 246 L C 2.085 179.004 176.870 0.082 0.000 1.086 246 L CA 1.290 56.164 54.840 0.056 0.000 0.760 246 L CB -0.411 41.675 42.059 0.045 0.000 0.910 246 L HN 0.212 nan 8.230 nan 0.000 0.437 247 L N 0.056 121.318 121.223 0.065 0.000 2.191 247 L HA -0.210 4.120 4.340 -0.016 0.000 0.212 247 L C 2.341 179.248 176.870 0.062 0.000 1.103 247 L CA 1.596 56.476 54.840 0.066 0.000 0.769 247 L CB -0.548 41.535 42.059 0.041 0.000 0.908 247 L HN 0.442 nan 8.230 nan 0.000 0.438 248 K N -0.168 120.264 120.400 0.054 0.000 2.525 248 K HA -0.081 4.229 4.320 -0.016 0.000 0.192 248 K C 1.253 177.890 176.600 0.062 0.000 1.029 248 K CA 0.712 57.027 56.287 0.047 0.000 1.029 248 K CB 0.058 32.579 32.500 0.036 0.000 0.814 248 K HN 0.238 nan 8.250 nan 0.000 0.503 249 K N 0.841 121.298 120.400 0.094 0.000 2.358 249 K HA 0.263 4.573 4.320 -0.016 0.000 0.200 249 K C -0.147 176.563 176.600 0.184 0.000 1.030 249 K CA -0.192 56.171 56.287 0.127 0.000 1.097 249 K CB 0.527 33.108 32.500 0.135 0.000 0.862 249 K HN 0.122 nan 8.250 nan 0.000 0.534 250 I N 2.226 122.883 120.570 0.146 0.000 2.337 250 I HA -0.058 4.102 4.170 -0.016 0.000 0.291 250 I C 1.444 177.537 176.117 -0.039 0.000 1.046 250 I CA -0.069 61.270 61.300 0.065 0.000 1.324 250 I CB 1.390 39.418 38.000 0.048 0.000 1.409 250 I HN 0.103 nan 8.210 nan 0.000 0.494 251 S N 2.672 118.305 115.700 -0.112 0.000 2.458 251 S HA -0.023 4.437 4.470 -0.016 0.000 0.223 251 S C 1.082 175.607 174.600 -0.125 0.000 1.019 251 S CA -0.167 57.977 58.200 -0.094 0.000 0.937 251 S CB 0.122 63.270 63.200 -0.087 0.000 0.788 251 S HN 0.574 nan 8.310 nan 0.000 0.511 252 S N 1.705 117.281 115.700 -0.207 0.000 2.481 252 S HA 0.202 4.662 4.470 -0.016 0.000 0.276 252 S C 0.986 175.515 174.600 -0.119 0.000 1.247 252 S CA -0.301 57.790 58.200 -0.183 0.000 1.053 252 S CB 1.045 64.085 63.200 -0.266 0.000 0.925 252 S HN 0.560 nan 8.310 nan 0.000 0.491 253 E N 4.593 124.747 120.200 -0.078 0.000 2.077 253 E HA -0.150 4.190 4.350 -0.016 0.000 0.193 253 E C 1.803 178.384 176.600 -0.031 0.000 0.989 253 E CA 2.190 58.563 56.400 -0.046 0.000 0.800 253 E CB -0.376 29.303 29.700 -0.035 0.000 0.746 253 E HN 0.728 nan 8.360 nan 0.000 0.452 254 S N -0.169 115.509 115.700 -0.036 0.000 2.436 254 S HA 0.140 4.600 4.470 -0.016 0.000 0.228 254 S C 2.172 176.782 174.600 0.015 0.000 1.014 254 S CA 0.470 58.665 58.200 -0.008 0.000 0.950 254 S CB -0.211 62.977 63.200 -0.020 0.000 0.784 254 S HN 0.429 nan 8.310 nan 0.000 0.504 255 A N 3.033 125.834 122.820 -0.032 0.000 1.851 255 A HA -0.095 4.215 4.320 -0.016 0.000 0.216 255 A C 2.406 180.013 177.584 0.038 0.000 1.195 255 A CA 1.544 53.573 52.037 -0.013 0.000 0.622 255 A CB -0.827 18.089 19.000 -0.141 0.000 0.831 255 A HN 0.501 nan 8.150 nan 0.000 0.444 256 R N -0.360 120.136 120.500 -0.006 0.000 2.096 256 R HA -0.197 4.134 4.340 -0.016 0.000 0.240 256 R C 2.133 178.446 176.300 0.021 0.000 1.139 256 R CA 1.951 58.056 56.100 0.008 0.000 0.952 256 R CB -0.643 29.652 30.300 -0.008 0.000 0.854 256 R HN 0.748 nan 8.270 nan 0.000 0.436 257 N N -0.582 118.136 118.700 0.030 0.000 2.043 257 N HA -0.246 4.485 4.740 -0.016 0.000 0.193 257 N C 1.796 177.337 175.510 0.052 0.000 1.037 257 N CA 1.434 54.506 53.050 0.036 0.000 0.851 257 N CB -0.287 38.227 38.487 0.044 0.000 1.027 257 N HN 0.241 nan 8.380 nan 0.000 0.422 258 Y N 1.658 121.950 120.300 -0.014 0.000 2.070 258 Y HA -0.217 4.327 4.550 -0.011 0.000 0.280 258 Y C 2.238 178.139 175.900 0.001 0.000 1.148 258 Y CA 1.417 59.513 58.100 -0.007 0.000 1.125 258 Y CB -0.215 38.240 38.460 -0.008 0.000 0.975 258 Y HN -0.008 nan 8.280 nan 0.000 0.492 259 I N 0.346 120.902 120.570 -0.024 0.000 2.194 259 I HA -0.401 3.759 4.170 -0.016 0.000 0.246 259 I C 2.372 178.412 176.117 -0.128 0.000 1.093 259 I CA 1.820 63.074 61.300 -0.076 0.000 1.355 259 I CB -0.447 37.574 38.000 0.035 0.000 1.046 259 I HN 0.367 nan 8.210 nan 0.000 0.413 260 Q N -0.104 119.643 119.800 -0.087 0.000 2.167 260 Q HA -0.179 4.151 4.340 -0.016 0.000 0.202 260 Q C 2.285 178.217 176.000 -0.114 0.000 0.970 260 Q CA 1.705 57.463 55.803 -0.075 0.000 0.855 260 Q CB -0.160 28.555 28.738 -0.038 0.000 0.911 260 Q HN 0.626 nan 8.270 nan 0.000 0.438 261 S N -0.206 115.385 115.700 -0.183 0.000 2.500 261 S HA -0.059 4.401 4.470 -0.016 0.000 0.239 261 S C 0.716 175.183 174.600 -0.222 0.000 0.989 261 S CA 0.152 58.229 58.200 -0.204 0.000 0.951 261 S CB -0.273 62.772 63.200 -0.257 0.000 0.759 261 S HN 0.184 nan 8.310 nan 0.000 0.523 262 L N 2.550 123.630 121.223 -0.238 0.000 2.371 262 L HA 0.266 4.596 4.340 -0.016 0.000 0.272 262 L C 0.331 177.142 176.870 -0.098 0.000 1.124 262 L CA -0.657 54.072 54.840 -0.184 0.000 0.816 262 L CB 0.651 42.606 42.059 -0.172 0.000 1.129 262 L HN 0.100 nan 8.230 nan 0.000 0.448 263 T N 1.944 116.457 114.554 -0.069 0.000 2.902 263 T HA -0.018 4.322 4.350 -0.016 0.000 0.301 263 T C 0.157 174.839 174.700 -0.029 0.000 1.012 263 T CA -0.304 61.773 62.100 -0.039 0.000 1.151 263 T CB 0.523 69.376 68.868 -0.025 0.000 0.946 263 T HN 0.502 nan 8.240 nan 0.000 0.542 264 Q N 2.169 121.957 119.800 -0.020 0.000 2.349 264 Q HA 0.180 4.510 4.340 -0.016 0.000 0.287 264 Q C -0.743 175.257 176.000 0.000 0.000 1.044 264 Q CA 0.559 56.357 55.803 -0.009 0.000 0.918 264 Q CB 0.297 29.032 28.738 -0.004 0.000 1.242 264 Q HN 0.613 nan 8.270 nan 0.000 0.405 265 M N 5.698 125.304 119.600 0.009 0.000 2.267 265 M HA 0.405 4.875 4.480 -0.016 0.000 0.289 265 M C -2.314 174.004 176.300 0.031 0.000 1.043 265 M CA -1.993 53.319 55.300 0.020 0.000 0.928 265 M CB 2.380 34.995 32.600 0.024 0.000 1.613 265 M HN 0.467 nan 8.290 nan 0.000 0.450 266 P HA 0.110 nan 4.420 nan 0.000 0.274 266 P C -1.070 176.269 177.300 0.065 0.000 1.231 266 P CA -0.354 62.770 63.100 0.041 0.000 0.790 266 P CB 0.733 32.453 31.700 0.034 0.000 0.951 267 K N 2.509 122.953 120.400 0.074 0.000 2.472 267 K HA 0.065 4.375 4.320 -0.016 0.000 0.280 267 K C 0.393 177.068 176.600 0.124 0.000 1.028 267 K CA 0.238 56.593 56.287 0.115 0.000 1.045 267 K CB -0.037 32.511 32.500 0.080 0.000 0.902 267 K HN 0.466 nan 8.250 nan 0.000 0.478 268 M N 3.001 122.705 119.600 0.175 0.000 2.241 268 M HA 0.019 4.489 4.480 -0.016 0.000 0.335 268 M C 0.733 177.178 176.300 0.242 0.000 1.122 268 M CA 0.102 55.493 55.300 0.150 0.000 1.164 268 M CB 0.501 33.153 32.600 0.088 0.000 1.459 268 M HN 0.547 nan 8.290 nan 0.000 0.461 269 N N 1.672 120.468 118.700 0.160 0.000 2.438 269 N HA 0.024 4.754 4.740 -0.016 0.000 0.267 269 N C 0.151 175.834 175.510 0.288 0.000 1.222 269 N CA -0.040 53.121 53.050 0.186 0.000 0.930 269 N CB 0.441 38.985 38.487 0.095 0.000 1.083 269 N HN 0.588 nan 8.380 nan 0.000 0.476 270 F N 2.571 122.550 119.950 0.048 0.000 2.216 270 F HA -0.186 4.330 4.527 -0.017 0.000 0.300 270 F C 2.466 178.343 175.800 0.129 0.000 1.085 270 F CA 0.652 58.724 58.000 0.120 0.000 1.326 270 F CB 0.098 39.202 39.000 0.173 0.000 1.027 270 F HN 0.663 nan 8.300 nan 0.000 0.497 271 A N 0.178 123.155 122.820 0.261 0.000 1.933 271 A HA -0.255 4.055 4.320 -0.016 0.000 0.218 271 A C 1.781 179.421 177.584 0.093 0.000 1.175 271 A CA 2.127 54.260 52.037 0.160 0.000 0.628 271 A CB -0.924 18.138 19.000 0.103 0.000 0.814 271 A HN 0.432 nan 8.150 nan 0.000 0.444 272 N N -0.395 118.339 118.700 0.056 0.000 2.171 272 N HA -0.111 4.619 4.740 -0.016 0.000 0.184 272 N C 1.495 176.953 175.510 -0.086 0.000 1.021 272 N CA 1.548 54.594 53.050 -0.007 0.000 0.854 272 N CB -0.195 38.285 38.487 -0.011 0.000 0.994 272 N HN 0.133 nan 8.380 nan 0.000 0.426 273 V N -0.115 119.695 119.914 -0.173 0.000 2.255 273 V HA -0.187 3.923 4.120 -0.016 0.000 0.247 273 V C 0.532 176.283 176.094 -0.571 0.000 1.051 273 V CA 1.448 63.466 62.300 -0.471 0.000 1.018 273 V CB -0.631 30.733 31.823 -0.766 0.000 0.641 273 V HN 0.252 nan 8.190 nan 0.000 0.445 274 F N -0.404 119.482 119.950 -0.106 0.000 2.753 274 F HA 0.340 4.856 4.527 -0.017 0.000 0.314 274 F C 1.222 176.990 175.800 -0.054 0.000 1.215 274 F CA -0.247 57.695 58.000 -0.097 0.000 1.243 274 F CB 0.018 38.951 39.000 -0.112 0.000 1.400 274 F HN -0.020 nan 8.300 nan 0.000 0.548 275 I N 1.122 121.714 120.570 0.037 0.000 2.530 275 I HA -0.160 4.000 4.170 -0.016 0.000 0.257 275 I C 2.296 178.440 176.117 0.044 0.000 1.179 275 I CA 1.432 62.749 61.300 0.029 0.000 1.440 275 I CB -0.585 37.409 38.000 -0.010 0.000 1.087 275 I HN 0.392 nan 8.210 nan 0.000 0.440 276 G N 0.124 108.958 108.800 0.056 0.000 2.394 276 G HA2 -0.001 3.949 3.960 -0.016 0.000 0.214 276 G HA3 -0.001 3.949 3.960 -0.016 0.000 0.214 276 G C 1.001 175.933 174.900 0.053 0.000 1.176 276 G CA 0.413 45.542 45.100 0.048 0.000 0.786 276 G HN 0.625 nan 8.290 nan 0.000 0.533 277 A N 0.350 123.211 122.820 0.068 0.000 2.425 277 A HA 0.354 4.664 4.320 -0.016 0.000 0.242 277 A C 0.658 178.263 177.584 0.036 0.000 1.077 277 A CA -0.354 51.706 52.037 0.038 0.000 0.781 277 A CB 0.035 19.031 19.000 -0.008 0.000 1.020 277 A HN 0.353 nan 8.150 nan 0.000 0.494 278 N N 1.373 120.100 118.700 0.044 0.000 2.357 278 N HA 0.018 4.748 4.740 -0.016 0.000 0.257 278 N C -1.851 173.670 175.510 0.019 0.000 1.250 278 N CA -1.245 51.844 53.050 0.066 0.000 0.862 278 N CB 0.715 39.303 38.487 0.168 0.000 1.066 278 N HN 0.190 nan 8.380 nan 0.000 0.468 279 P HA -0.055 nan 4.420 nan 0.000 0.220 279 P C 1.318 178.626 177.300 0.012 0.000 1.148 279 P CA 0.983 64.097 63.100 0.024 0.000 0.803 279 P CB 0.264 31.985 31.700 0.035 0.000 0.782 280 L N -1.359 119.892 121.223 0.047 0.000 2.156 280 L HA -0.079 4.252 4.340 -0.016 0.000 0.208 280 L C 2.438 179.219 176.870 -0.148 0.000 1.095 280 L CA 1.221 56.121 54.840 0.101 0.000 0.770 280 L CB -1.046 41.164 42.059 0.252 0.000 0.914 280 L HN -0.048 nan 8.230 nan 0.000 0.439 281 A N -0.207 122.354 122.820 -0.432 0.000 1.873 281 A HA -0.129 4.181 4.320 -0.016 0.000 0.215 281 A C 2.343 179.644 177.584 -0.473 0.000 1.186 281 A CA 1.565 53.063 52.037 -0.897 0.000 0.616 281 A CB -0.775 17.762 19.000 -0.772 0.000 0.823 281 A HN 0.152 nan 8.150 nan 0.000 0.442 282 V N 0.749 120.521 119.914 -0.238 0.000 2.343 282 V HA -0.281 3.829 4.120 -0.016 0.000 0.247 282 V C 2.352 178.407 176.094 -0.065 0.000 1.051 282 V CA 2.567 64.812 62.300 -0.090 0.000 1.036 282 V CB -0.830 31.019 31.823 0.043 0.000 0.654 282 V HN 0.790 nan 8.190 nan 0.000 0.451 283 D N -0.349 120.010 120.400 -0.068 0.000 2.117 283 D HA -0.199 4.431 4.640 -0.016 0.000 0.197 283 D C 1.938 178.180 176.300 -0.096 0.000 0.987 283 D CA 1.255 55.241 54.000 -0.023 0.000 0.829 283 D CB -0.116 40.737 40.800 0.088 0.000 0.961 283 D HN 0.283 nan 8.370 nan 0.000 0.460 284 L N 0.113 121.171 121.223 -0.276 0.000 2.056 284 L HA 0.033 4.363 4.340 -0.016 0.000 0.207 284 L C 2.158 178.882 176.870 -0.243 0.000 1.078 284 L CA 1.297 55.885 54.840 -0.420 0.000 0.749 284 L CB -0.593 41.046 42.059 -0.700 0.000 0.901 284 L HN 0.207 nan 8.230 nan 0.000 0.433 285 L N -0.638 120.454 121.223 -0.219 0.000 2.012 285 L HA -0.281 4.049 4.340 -0.016 0.000 0.210 285 L C 2.443 179.324 176.870 0.020 0.000 1.073 285 L CA 1.667 56.449 54.840 -0.097 0.000 0.748 285 L CB -0.502 41.498 42.059 -0.097 0.000 0.891 285 L HN 0.323 nan 8.230 nan 0.000 0.431 286 E N -0.278 119.871 120.200 -0.086 0.000 2.333 286 E HA -0.229 4.111 4.350 -0.016 0.000 0.200 286 E C 1.764 178.252 176.600 -0.188 0.000 1.010 286 E CA 1.037 57.227 56.400 -0.350 0.000 0.841 286 E CB 0.157 29.607 29.700 -0.416 0.000 0.757 286 E HN 0.419 nan 8.360 nan 0.000 0.508 287 K N -1.106 119.231 120.400 -0.105 0.000 2.354 287 K HA 0.175 4.486 4.320 -0.016 0.000 0.194 287 K C 1.588 178.175 176.600 -0.023 0.000 1.038 287 K CA 0.077 56.331 56.287 -0.054 0.000 1.052 287 K CB 0.394 32.875 32.500 -0.032 0.000 0.861 287 K HN 0.092 nan 8.250 nan 0.000 0.535 288 M N 0.404 119.980 119.600 -0.040 0.000 2.412 288 M HA 0.081 4.552 4.480 -0.016 0.000 0.263 288 M C 0.607 176.897 176.300 -0.018 0.000 1.122 288 M CA 0.884 56.166 55.300 -0.030 0.000 1.179 288 M CB 0.380 32.926 32.600 -0.090 0.000 1.335 288 M HN -0.043 nan 8.290 nan 0.000 0.465 289 L N 1.724 122.917 121.223 -0.050 0.000 2.480 289 L HA 0.226 4.557 4.340 -0.016 0.000 0.243 289 L C -0.963 176.052 176.870 0.242 0.000 1.315 289 L CA -0.562 54.226 54.840 -0.087 0.000 1.231 289 L CB -0.512 41.520 42.059 -0.044 0.000 1.444 289 L HN -0.046 nan 8.230 nan 0.000 0.409 290 V N 1.207 121.322 119.914 0.334 0.000 2.495 290 V HA 0.151 4.261 4.120 -0.016 0.000 0.298 290 V C 0.870 177.128 176.094 0.274 0.000 1.031 290 V CA -0.556 61.892 62.300 0.247 0.000 0.871 290 V CB 2.589 34.477 31.823 0.109 0.000 0.988 290 V HN 0.370 nan 8.190 nan 0.000 0.432 291 L N 2.558 123.878 121.223 0.160 0.000 1.994 291 L HA -0.002 4.328 4.340 -0.016 0.000 0.208 291 L C 1.271 178.097 176.870 -0.074 0.000 1.071 291 L CA 1.712 56.557 54.840 0.008 0.000 0.745 291 L CB -0.387 41.671 42.059 -0.001 0.000 0.892 291 L HN 0.802 nan 8.230 nan 0.000 0.431 292 D N -1.335 119.045 120.400 -0.033 0.000 2.363 292 D HA -0.023 4.607 4.640 -0.016 0.000 0.263 292 D C 1.447 177.710 176.300 -0.061 0.000 1.258 292 D CA 0.742 54.702 54.000 -0.066 0.000 0.907 292 D CB 1.055 41.841 40.800 -0.023 0.000 1.107 292 D HN 0.304 nan 8.370 nan 0.000 0.495 293 S N 2.753 118.375 115.700 -0.130 0.000 2.419 293 S HA -0.191 4.269 4.470 -0.016 0.000 0.233 293 S C 1.080 175.653 174.600 -0.045 0.000 1.016 293 S CA 0.788 58.930 58.200 -0.095 0.000 0.974 293 S CB 0.037 63.134 63.200 -0.171 0.000 0.786 293 S HN 0.502 nan 8.310 nan 0.000 0.492 294 D N 1.309 121.685 120.400 -0.040 0.000 2.347 294 D HA 0.050 4.680 4.640 -0.016 0.000 0.215 294 D C 1.559 177.860 176.300 0.002 0.000 0.976 294 D CA 0.677 54.669 54.000 -0.014 0.000 0.884 294 D CB -0.033 40.764 40.800 -0.006 0.000 0.915 294 D HN 0.485 nan 8.370 nan 0.000 0.526 295 K N 0.452 120.855 120.400 0.004 0.000 2.353 295 K HA 0.136 4.447 4.320 -0.016 0.000 0.195 295 K C 0.618 177.233 176.600 0.025 0.000 1.031 295 K CA -0.177 56.119 56.287 0.015 0.000 1.079 295 K CB 1.052 33.560 32.500 0.013 0.000 0.857 295 K HN 0.044 nan 8.250 nan 0.000 0.535 296 R N 1.341 121.862 120.500 0.035 0.000 2.537 296 R HA 0.153 4.483 4.340 -0.016 0.000 0.280 296 R C 0.465 176.790 176.300 0.042 0.000 1.058 296 R CA -0.184 55.946 56.100 0.051 0.000 1.057 296 R CB 0.554 30.901 30.300 0.078 0.000 0.973 296 R HN 0.083 nan 8.270 nan 0.000 0.438 297 I N 2.476 123.070 120.570 0.039 0.000 2.752 297 I HA -0.089 4.071 4.170 -0.016 0.000 0.287 297 I C 0.847 176.995 176.117 0.052 0.000 1.188 297 I CA 0.470 61.796 61.300 0.043 0.000 1.427 297 I CB 0.745 38.769 38.000 0.039 0.000 1.365 297 I HN 0.743 nan 8.210 nan 0.000 0.585 298 T N 3.802 118.389 114.554 0.056 0.000 2.788 298 T HA 0.419 4.760 4.350 -0.016 0.000 0.280 298 T C 1.023 175.761 174.700 0.062 0.000 0.984 298 T CA -0.160 61.982 62.100 0.070 0.000 0.972 298 T CB 1.475 70.383 68.868 0.067 0.000 1.039 298 T HN 0.700 nan 8.240 nan 0.000 0.530 299 A N 0.662 123.527 122.820 0.075 0.000 1.897 299 A HA 0.284 4.594 4.320 -0.016 0.000 0.215 299 A C 2.665 180.238 177.584 -0.019 0.000 1.181 299 A CA 1.565 53.600 52.037 -0.002 0.000 0.620 299 A CB -1.587 17.380 19.000 -0.055 0.000 0.821 299 A HN 1.216 nan 8.150 nan 0.000 0.443 300 A N -0.211 122.620 122.820 0.019 0.000 1.873 300 A HA -0.293 4.017 4.320 -0.016 0.000 0.218 300 A C 2.134 179.733 177.584 0.025 0.000 1.193 300 A CA 1.940 53.993 52.037 0.027 0.000 0.629 300 A CB -0.822 18.211 19.000 0.055 0.000 0.826 300 A HN 0.662 nan 8.150 nan 0.000 0.447 301 Q N -0.734 119.093 119.800 0.043 0.000 2.061 301 Q HA -0.150 4.180 4.340 -0.016 0.000 0.204 301 Q C 2.416 178.462 176.000 0.077 0.000 0.984 301 Q CA 1.565 57.403 55.803 0.058 0.000 0.846 301 Q CB -0.463 28.314 28.738 0.065 0.000 0.902 301 Q HN 0.693 nan 8.270 nan 0.000 0.421 302 A N 0.923 123.786 122.820 0.071 0.000 1.972 302 A HA -0.154 4.156 4.320 -0.016 0.000 0.219 302 A C 2.084 179.776 177.584 0.180 0.000 1.169 302 A CA 1.051 53.165 52.037 0.128 0.000 0.635 302 A CB -0.654 18.396 19.000 0.083 0.000 0.810 302 A HN 0.299 nan 8.150 nan 0.000 0.446 303 L N -1.039 120.176 121.223 -0.014 0.000 2.083 303 L HA -0.182 4.148 4.340 -0.016 0.000 0.209 303 L C 2.717 179.423 176.870 -0.274 0.000 1.083 303 L CA 1.076 55.831 54.840 -0.142 0.000 0.752 303 L CB -0.290 41.660 42.059 -0.182 0.000 0.899 303 L HN 0.435 nan 8.230 nan 0.000 0.433 304 A N -2.199 120.456 122.820 -0.274 0.000 2.251 304 A HA -0.055 4.255 4.320 -0.016 0.000 0.209 304 A C 0.835 178.455 177.584 0.061 0.000 1.187 304 A CA -0.110 51.746 52.037 -0.302 0.000 0.823 304 A CB -0.685 18.267 19.000 -0.079 0.000 0.846 304 A HN 0.347 nan 8.150 nan 0.000 0.486 305 H N -0.042 119.091 119.070 0.104 0.000 2.652 305 H HA 0.422 4.969 4.556 -0.016 0.000 0.349 305 H C 1.292 176.712 175.328 0.154 0.000 1.099 305 H CA 0.305 56.435 56.048 0.136 0.000 1.417 305 H CB 1.352 31.206 29.762 0.154 0.000 1.457 305 H HN 0.097 nan 8.280 nan 0.000 0.568 306 A N 4.975 127.652 122.820 -0.238 0.000 2.032 306 A HA -0.275 4.035 4.320 -0.016 0.000 0.221 306 A C 1.967 179.626 177.584 0.124 0.000 1.165 306 A CA 1.509 53.516 52.037 -0.050 0.000 0.645 306 A CB -1.095 17.813 19.000 -0.153 0.000 0.807 306 A HN 0.861 nan 8.150 nan 0.000 0.453 307 Y N -0.399 119.992 120.300 0.153 0.000 2.241 307 Y HA -0.191 4.349 4.550 -0.016 0.000 0.286 307 Y C 0.935 176.695 175.900 -0.233 0.000 1.166 307 Y CA 1.446 59.486 58.100 -0.100 0.000 1.203 307 Y CB -0.368 37.896 38.460 -0.327 0.000 0.977 307 Y HN 0.322 nan 8.280 nan 0.000 0.529 308 F N -0.876 119.235 119.950 0.267 0.000 2.713 308 F HA 0.362 4.879 4.527 -0.017 0.000 0.294 308 F C 1.820 177.730 175.800 0.184 0.000 1.152 308 F CA 0.108 58.244 58.000 0.226 0.000 1.385 308 F CB -0.451 38.786 39.000 0.396 0.000 0.981 308 F HN 0.061 nan 8.300 nan 0.000 0.514 309 A N 0.143 123.077 122.820 0.190 0.000 1.972 309 A HA -0.266 4.044 4.320 -0.016 0.000 0.219 309 A C 2.201 179.809 177.584 0.040 0.000 1.169 309 A CA 1.719 53.837 52.037 0.135 0.000 0.635 309 A CB -0.439 18.596 19.000 0.059 0.000 0.810 309 A HN 0.440 nan 8.150 nan 0.000 0.446 310 Q N -1.924 117.825 119.800 -0.084 0.000 2.291 310 Q HA -0.103 4.227 4.340 -0.016 0.000 0.205 310 Q C 1.064 176.760 176.000 -0.506 0.000 0.970 310 Q CA 1.770 57.367 55.803 -0.343 0.000 0.876 310 Q CB -0.295 28.125 28.738 -0.531 0.000 0.935 310 Q HN 0.794 nan 8.270 nan 0.000 0.455 311 Y N -2.449 117.796 120.300 -0.091 0.000 2.526 311 Y HA 0.207 4.748 4.550 -0.016 0.000 0.265 311 Y C 0.335 176.036 175.900 -0.331 0.000 1.092 311 Y CA -0.369 57.508 58.100 -0.371 0.000 1.277 311 Y CB 0.150 38.103 38.460 -0.846 0.000 1.228 311 Y HN 0.086 nan 8.280 nan 0.000 0.507 312 H N 2.001 121.109 119.070 0.063 0.000 3.034 312 H HA 0.216 4.762 4.556 -0.016 0.000 0.324 312 H C -0.949 174.477 175.328 0.164 0.000 1.015 312 H CA 0.186 56.395 56.048 0.269 0.000 1.429 312 H CB 0.403 30.349 29.762 0.307 0.000 1.429 312 H HN 0.153 nan 8.280 nan 0.000 0.585 313 D N 6.280 126.615 120.400 -0.109 0.000 2.354 313 D HA 0.139 4.770 4.640 -0.016 0.000 0.230 313 D C -2.332 173.895 176.300 -0.122 0.000 1.361 313 D CA -1.593 52.287 54.000 -0.200 0.000 0.992 313 D CB 1.357 42.141 40.800 -0.027 0.000 1.409 313 D HN 0.322 nan 8.370 nan 0.000 0.573 314 P HA -0.016 nan 4.420 nan 0.000 0.225 314 P C 0.166 177.493 177.300 0.045 0.000 1.148 314 P CA 0.733 63.834 63.100 0.002 0.000 0.779 314 P CB 0.473 32.174 31.700 0.002 0.000 0.780 315 D N -0.749 119.660 120.400 0.015 0.000 2.340 315 D HA 0.020 4.650 4.640 -0.016 0.000 0.217 315 D C 0.151 176.477 176.300 0.044 0.000 1.081 315 D CA 0.471 54.491 54.000 0.032 0.000 0.842 315 D CB 0.192 41.001 40.800 0.016 0.000 0.934 315 D HN 0.162 nan 8.370 nan 0.000 0.511 316 D N 0.741 121.178 120.400 0.061 0.000 2.952 316 D HA 0.084 4.715 4.640 -0.016 0.000 0.373 316 D C -0.756 175.608 176.300 0.107 0.000 1.360 316 D CA -0.133 53.907 54.000 0.068 0.000 0.788 316 D CB 0.063 40.897 40.800 0.057 0.000 1.192 316 D HN -0.134 nan 8.370 nan 0.000 0.462 317 E N 1.456 121.734 120.200 0.129 0.000 3.386 317 E HA 0.240 4.581 4.350 -0.016 0.000 0.236 317 E C -2.401 174.310 176.600 0.186 0.000 1.227 317 E CA -1.492 55.007 56.400 0.165 0.000 0.970 317 E CB 1.518 31.322 29.700 0.174 0.000 1.343 317 E HN 0.228 nan 8.360 nan 0.000 0.397 318 P HA 0.115 nan 4.420 nan 0.000 0.274 318 P C -0.161 177.363 177.300 0.374 0.000 1.256 318 P CA -0.417 62.831 63.100 0.248 0.000 0.795 318 P CB 0.962 32.789 31.700 0.212 0.000 1.038 319 V N -3.155 116.947 119.914 0.313 0.000 3.019 319 V HA 0.844 4.954 4.120 -0.016 0.000 0.317 319 V C 0.229 176.424 176.094 0.169 0.000 1.094 319 V CA -1.459 60.974 62.300 0.223 0.000 1.000 319 V CB 0.766 32.651 31.823 0.104 0.000 1.060 319 V HN 0.753 nan 8.190 nan 0.000 0.443 320 A N 1.674 124.379 122.820 -0.191 0.000 2.429 320 A HA 0.446 4.756 4.320 -0.016 0.000 0.242 320 A C 0.280 177.865 177.584 0.001 0.000 1.088 320 A CA 0.495 52.340 52.037 -0.321 0.000 0.784 320 A CB -0.273 18.454 19.000 -0.455 0.000 1.038 320 A HN 1.285 nan 8.150 nan 0.000 0.501 321 D N -0.118 120.334 120.400 0.087 0.000 2.411 321 D HA 0.297 4.927 4.640 -0.016 0.000 0.251 321 D C -1.780 174.602 176.300 0.136 0.000 1.201 321 D CA -1.388 52.713 54.000 0.169 0.000 0.996 321 D CB -0.075 40.894 40.800 0.281 0.000 1.101 321 D HN 0.205 nan 8.370 nan 0.000 0.504 322 P HA -0.029 nan 4.420 nan 0.000 0.242 322 P C -0.338 176.949 177.300 -0.022 0.000 1.197 322 P CA 0.098 63.213 63.100 0.025 0.000 0.765 322 P CB -0.192 31.486 31.700 -0.036 0.000 0.936 323 Y N 1.574 121.811 120.300 -0.105 0.000 2.526 323 Y HA 0.087 4.627 4.550 -0.017 0.000 0.330 323 Y C 1.259 177.086 175.900 -0.122 0.000 1.156 323 Y CA -0.259 57.728 58.100 -0.188 0.000 1.419 323 Y CB -0.246 37.894 38.460 -0.532 0.000 1.250 323 Y HN -0.106 nan 8.280 nan 0.000 0.540 324 D N 2.950 123.381 120.400 0.051 0.000 2.417 324 D HA 0.001 4.631 4.640 -0.016 0.000 0.250 324 D C 0.116 176.559 176.300 0.239 0.000 1.166 324 D CA 0.168 54.235 54.000 0.112 0.000 0.881 324 D CB 0.953 41.816 40.800 0.106 0.000 1.164 324 D HN 0.501 nan 8.370 nan 0.000 0.467 325 Q N 1.383 121.325 119.800 0.238 0.000 2.189 325 Q HA 0.088 4.418 4.340 -0.016 0.000 0.223 325 Q C -0.232 175.865 176.000 0.162 0.000 0.828 325 Q CA 0.080 56.056 55.803 0.289 0.000 0.967 325 Q CB 0.536 29.340 28.738 0.110 0.000 1.139 325 Q HN 0.504 nan 8.270 nan 0.000 0.497 326 S N 0.040 115.825 115.700 0.141 0.000 2.395 326 S HA 0.464 4.925 4.470 -0.016 0.000 0.207 326 S C -0.287 174.298 174.600 -0.026 0.000 1.454 326 S CA -0.845 57.283 58.200 -0.120 0.000 1.211 326 S CB -0.785 62.384 63.200 -0.051 0.000 1.093 326 S HN 0.228 nan 8.310 nan 0.000 0.472 327 F N -0.351 119.654 119.950 0.091 0.000 2.815 327 F HA 0.558 5.075 4.527 -0.015 0.000 0.335 327 F C 1.226 177.116 175.800 0.149 0.000 1.179 327 F CA -1.020 57.055 58.000 0.125 0.000 1.204 327 F CB -0.157 38.952 39.000 0.181 0.000 1.050 327 F HN 0.513 nan 8.300 nan 0.000 0.510 328 E N 1.333 121.464 120.200 -0.114 0.000 2.233 328 E HA -0.281 4.059 4.350 -0.016 0.000 0.210 328 E C 1.747 178.416 176.600 0.116 0.000 1.046 328 E CA 2.356 58.732 56.400 -0.039 0.000 0.844 328 E CB 0.030 29.682 29.700 -0.080 0.000 0.741 328 E HN 0.569 nan 8.360 nan 0.000 0.465 329 S N 0.594 116.372 115.700 0.130 0.000 2.378 329 S HA -0.207 4.253 4.470 -0.016 0.000 0.229 329 S C 0.689 175.391 174.600 0.171 0.000 1.052 329 S CA 1.029 59.306 58.200 0.128 0.000 1.084 329 S CB -0.501 62.764 63.200 0.109 0.000 0.950 329 S HN 0.308 nan 8.310 nan 0.000 0.440 330 R N 2.193 122.842 120.500 0.248 0.000 2.504 330 R HA -0.085 4.246 4.340 -0.016 0.000 0.302 330 R C -0.568 175.866 176.300 0.223 0.000 0.893 330 R CA 0.460 56.691 56.100 0.217 0.000 1.138 330 R CB -0.163 30.308 30.300 0.285 0.000 0.880 330 R HN 0.257 nan 8.270 nan 0.000 0.415 331 D N 3.401 123.853 120.400 0.087 0.000 2.895 331 D HA 0.148 4.778 4.640 -0.016 0.000 0.258 331 D C -0.456 175.858 176.300 0.024 0.000 1.311 331 D CA -0.303 53.749 54.000 0.086 0.000 0.843 331 D CB 0.196 41.025 40.800 0.048 0.000 1.055 331 D HN 0.153 nan 8.370 nan 0.000 0.486 332 L N 0.101 121.298 121.223 -0.043 0.000 2.469 332 L HA 0.451 4.781 4.340 -0.016 0.000 0.253 332 L C 0.183 176.987 176.870 -0.110 0.000 1.143 332 L CA -0.715 53.965 54.840 -0.266 0.000 0.804 332 L CB 0.264 41.819 42.059 -0.839 0.000 1.214 332 L HN 0.024 nan 8.230 nan 0.000 0.476 333 L N 0.453 121.575 121.223 -0.168 0.000 2.334 333 L HA 0.326 4.656 4.340 -0.016 0.000 0.275 333 L C 1.113 177.987 176.870 0.007 0.000 1.036 333 L CA -0.172 54.650 54.840 -0.030 0.000 0.807 333 L CB 1.049 43.083 42.059 -0.043 0.000 1.231 333 L HN 0.613 nan 8.230 nan 0.000 0.438 334 I N -0.681 119.976 120.570 0.144 0.000 2.367 334 I HA -0.268 3.892 4.170 -0.016 0.000 0.256 334 I C 1.305 177.487 176.117 0.108 0.000 1.132 334 I CA 1.826 63.269 61.300 0.238 0.000 1.397 334 I CB -0.316 37.808 38.000 0.207 0.000 1.074 334 I HN 0.666 nan 8.210 nan 0.000 0.435 335 D N 0.635 121.032 120.400 -0.006 0.000 2.219 335 D HA -0.194 4.436 4.640 -0.016 0.000 0.205 335 D C 1.949 178.185 176.300 -0.106 0.000 0.970 335 D CA 1.532 55.489 54.000 -0.073 0.000 0.851 335 D CB -0.061 40.695 40.800 -0.074 0.000 0.943 335 D HN 0.702 nan 8.370 nan 0.000 0.488 336 E N -0.011 120.088 120.200 -0.167 0.000 2.051 336 E HA -0.108 4.232 4.350 -0.016 0.000 0.189 336 E C 1.995 178.466 176.600 -0.215 0.000 0.979 336 E CA 0.585 56.823 56.400 -0.271 0.000 0.803 336 E CB -0.058 29.371 29.700 -0.453 0.000 0.761 336 E HN 0.296 nan 8.360 nan 0.000 0.451 337 W N 1.540 122.789 121.300 -0.085 0.000 2.318 337 W HA -0.220 4.430 4.660 -0.017 0.000 0.313 337 W C 2.529 179.052 176.519 0.007 0.000 1.221 337 W CA 1.152 58.471 57.345 -0.044 0.000 1.266 337 W CB -0.149 29.363 29.460 0.086 0.000 1.150 337 W HN 0.089 nan 8.180 nan 0.000 0.496 338 K N 0.868 121.330 120.400 0.105 0.000 2.001 338 K HA -0.265 4.045 4.320 -0.016 0.000 0.214 338 K C 2.191 178.800 176.600 0.015 0.000 1.050 338 K CA 2.595 58.740 56.287 -0.236 0.000 0.934 338 K CB -0.590 31.552 32.500 -0.597 0.000 0.718 338 K HN 0.171 nan 8.250 nan 0.000 0.443 339 S N 1.495 117.175 115.700 -0.033 0.000 2.353 339 S HA -0.181 4.279 4.470 -0.016 0.000 0.222 339 S C 2.201 176.837 174.600 0.060 0.000 1.035 339 S CA 1.460 59.657 58.200 -0.005 0.000 1.025 339 S CB -0.872 62.302 63.200 -0.044 0.000 0.902 339 S HN 0.334 nan 8.310 nan 0.000 0.440 340 L N 1.508 122.748 121.223 0.027 0.000 2.043 340 L HA -0.151 4.179 4.340 -0.016 0.000 0.212 340 L C 2.982 180.037 176.870 0.310 0.000 1.075 340 L CA 1.746 56.615 54.840 0.048 0.000 0.752 340 L CB -1.486 40.405 42.059 -0.280 0.000 0.891 340 L HN 0.415 nan 8.230 nan 0.000 0.432 341 T N -1.640 113.173 114.554 0.431 0.000 2.737 341 T HA -0.237 4.103 4.350 -0.016 0.000 0.265 341 T C 1.738 176.626 174.700 0.313 0.000 1.038 341 T CA 1.204 63.620 62.100 0.528 0.000 1.144 341 T CB -0.457 68.828 68.868 0.694 0.000 0.866 341 T HN 0.203 nan 8.240 nan 0.000 0.434 342 Y N 2.758 123.008 120.300 -0.083 0.000 2.102 342 Y HA -0.245 4.295 4.550 -0.017 0.000 0.280 342 Y C 2.078 177.885 175.900 -0.155 0.000 1.178 342 Y CA 1.222 59.056 58.100 -0.442 0.000 1.146 342 Y CB -0.782 37.281 38.460 -0.662 0.000 0.968 342 Y HN 0.208 nan 8.280 nan 0.000 0.504 343 D N -0.112 120.273 120.400 -0.025 0.000 2.106 343 D HA -0.193 4.437 4.640 -0.016 0.000 0.191 343 D C 2.025 178.319 176.300 -0.010 0.000 0.997 343 D CA 1.759 55.731 54.000 -0.047 0.000 0.834 343 D CB -0.250 40.578 40.800 0.046 0.000 0.956 343 D HN 0.432 nan 8.370 nan 0.000 0.448 344 E N 0.563 120.822 120.200 0.099 0.000 2.118 344 E HA -0.108 4.232 4.350 -0.016 0.000 0.195 344 E C 2.523 179.177 176.600 0.089 0.000 0.992 344 E CA 0.342 56.813 56.400 0.118 0.000 0.804 344 E CB -0.390 29.405 29.700 0.159 0.000 0.741 344 E HN 0.215 nan 8.360 nan 0.000 0.458 345 V N 1.455 121.397 119.914 0.046 0.000 2.295 345 V HA -0.238 3.872 4.120 -0.016 0.000 0.246 345 V C 2.452 178.551 176.094 0.009 0.000 1.049 345 V CA 1.649 63.969 62.300 0.033 0.000 1.024 345 V CB -0.552 31.314 31.823 0.072 0.000 0.648 345 V HN 0.153 nan 8.190 nan 0.000 0.447 346 I N 1.352 121.831 120.570 -0.153 0.000 2.353 346 I HA -0.162 3.998 4.170 -0.016 0.000 0.248 346 I C 2.476 178.583 176.117 -0.018 0.000 1.119 346 I CA 1.642 62.859 61.300 -0.138 0.000 1.417 346 I CB -0.493 37.314 38.000 -0.322 0.000 1.078 346 I HN 0.408 nan 8.210 nan 0.000 0.421 347 S N 0.586 116.287 115.700 0.002 0.000 2.522 347 S HA -0.070 4.391 4.470 -0.016 0.000 0.227 347 S C 0.829 175.462 174.600 0.055 0.000 0.986 347 S CA -0.258 57.956 58.200 0.024 0.000 0.929 347 S CB -0.837 62.376 63.200 0.021 0.000 0.769 347 S HN 0.295 nan 8.310 nan 0.000 0.529 348 F N 3.424 123.352 119.950 -0.038 0.000 2.612 348 F HA 0.293 4.810 4.527 -0.016 0.000 0.389 348 F C -0.262 175.524 175.800 -0.022 0.000 1.055 348 F CA -0.308 57.671 58.000 -0.034 0.000 1.232 348 F CB 0.388 39.384 39.000 -0.008 0.000 1.044 348 F HN -0.098 nan 8.300 nan 0.000 0.560 349 V N 8.559 128.005 119.914 -0.779 0.000 2.435 349 V HA 0.340 4.450 4.120 -0.016 0.000 0.290 349 V C -1.876 173.495 176.094 -1.205 0.000 1.030 349 V CA -1.838 60.052 62.300 -0.684 0.000 0.881 349 V CB 1.297 32.901 31.823 -0.364 0.000 0.983 349 V HN 0.674 nan 8.190 nan 0.000 0.445 350 P HA 0.219 nan 4.420 nan 0.000 0.271 350 P C -2.417 174.724 177.300 -0.266 0.000 1.244 350 P CA -0.688 62.166 63.100 -0.411 0.000 0.793 350 P CB -0.207 31.464 31.700 -0.049 0.000 0.984 351 P HA 0.379 nan 4.420 nan 0.000 0.282 351 P C -2.501 174.785 177.300 -0.025 0.000 1.287 351 P CA -1.223 61.849 63.100 -0.047 0.000 0.792 351 P CB -0.698 31.009 31.700 0.013 0.000 1.163 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.097 63.100 -0.006 0.000 0.800 352 P CB 0.000 31.694 31.700 -0.010 0.000 0.726