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 2fli_1_J DATA FIRST_RESID 2 DATA SEQUENCE STLKIAPSIL AADYANFASE LARIEETDAE YVHIDIMDGQ FVPNISFGAD DATA SEQUENCE VVASMRKHSK LVFDCHLMVV DPERYVEAFA QAGADIMTIH TESTRHIHGA DATA SEQUENCE LQKIKAAGMK AGVVINPGTP ATALEPLLDL VDQVLIMTVN PGFGGQAFIP DATA SEQUENCE ECLEKVATVA KWRDEKGLSF DIEVDGGVDN KTIRACYEAG ANVFVAGSYL DATA SEQUENCE FKASDLVSQV QTLRTALN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.633 174.600 0.055 0.000 1.055 2 S CA 0.000 58.212 58.200 0.019 0.000 1.107 2 S CB 0.000 63.205 63.200 0.008 0.000 0.593 3 T N 4.672 119.252 114.554 0.042 0.000 2.913 3 T HA 0.503 4.853 4.350 -0.000 0.000 0.297 3 T C -0.525 174.212 174.700 0.061 0.000 1.029 3 T CA -0.190 61.940 62.100 0.050 0.000 1.104 3 T CB 0.404 69.293 68.868 0.035 0.000 0.964 3 T HN 0.336 nan 8.240 nan 0.000 0.532 4 L N 3.310 124.587 121.223 0.090 0.000 2.281 4 L HA 0.430 4.770 4.340 -0.000 0.000 0.285 4 L C 0.471 177.399 176.870 0.097 0.000 1.074 4 L CA 0.110 55.047 54.840 0.162 0.000 0.817 4 L CB 0.145 42.317 42.059 0.189 0.000 1.168 4 L HN 0.625 nan 8.230 nan 0.000 0.434 5 K N 3.945 124.377 120.400 0.053 0.000 2.259 5 K HA 0.657 4.977 4.320 -0.000 0.000 0.249 5 K C -0.853 175.773 176.600 0.044 0.000 0.942 5 K CA -0.819 55.432 56.287 -0.061 0.000 0.816 5 K CB 2.766 35.051 32.500 -0.359 0.000 1.155 5 K HN 0.282 nan 8.250 nan 0.000 0.428 6 I N 1.859 122.448 120.570 0.032 0.000 2.378 6 I HA 0.336 4.506 4.170 -0.000 0.000 0.291 6 I C -0.317 175.852 176.117 0.085 0.000 0.992 6 I CA -0.674 60.687 61.300 0.102 0.000 1.154 6 I CB 1.316 39.370 38.000 0.091 0.000 1.315 6 I HN 0.717 nan 8.210 nan 0.000 0.448 7 A N 8.662 131.561 122.820 0.130 0.000 2.709 7 A HA 0.674 4.994 4.320 -0.000 0.000 0.332 7 A C -2.576 175.163 177.584 0.259 0.000 1.241 7 A CA -1.383 50.786 52.037 0.221 0.000 0.782 7 A CB 0.192 19.344 19.000 0.254 0.000 1.109 7 A HN 0.378 nan 8.150 nan 0.000 0.472 8 P HA 0.019 nan 4.420 nan 0.000 0.264 8 P C 0.174 177.733 177.300 0.432 0.000 1.193 8 P CA 0.602 63.907 63.100 0.342 0.000 0.763 8 P CB 0.846 32.737 31.700 0.319 0.000 0.810 9 S N 3.222 119.189 115.700 0.445 0.000 2.430 9 S HA 0.178 4.648 4.470 -0.000 0.000 0.289 9 S C 1.247 176.030 174.600 0.306 0.000 1.143 9 S CA -0.514 57.932 58.200 0.411 0.000 1.067 9 S CB -0.480 62.941 63.200 0.369 0.000 0.964 9 S HN 0.322 nan 8.310 nan 0.000 0.485 10 I N 5.971 126.688 120.570 0.246 0.000 2.700 10 I HA -0.036 4.134 4.170 -0.000 0.000 0.261 10 I C 1.719 177.988 176.117 0.253 0.000 1.219 10 I CA 0.786 62.161 61.300 0.126 0.000 1.463 10 I CB -0.171 37.913 38.000 0.140 0.000 1.092 10 I HN 0.762 nan 8.210 nan 0.000 0.452 11 L N 0.657 122.095 121.223 0.359 0.000 2.191 11 L HA -0.072 4.268 4.340 -0.000 0.000 0.212 11 L C 2.118 179.163 176.870 0.292 0.000 1.103 11 L CA 1.958 57.076 54.840 0.463 0.000 0.769 11 L CB -0.585 41.661 42.059 0.312 0.000 0.908 11 L HN 0.269 nan 8.230 nan 0.000 0.438 12 A N -1.399 121.450 122.820 0.048 0.000 2.345 12 A HA 0.648 4.968 4.320 -0.000 0.000 0.225 12 A C 1.133 178.449 177.584 -0.446 0.000 1.243 12 A CA 0.327 52.310 52.037 -0.090 0.000 0.875 12 A CB -0.625 18.438 19.000 0.104 0.000 0.929 12 A HN 0.402 nan 8.150 nan 0.000 0.502 13 A N -0.243 122.165 122.820 -0.686 0.000 2.239 13 A HA 0.509 4.829 4.320 -0.000 0.000 0.303 13 A C -0.298 176.924 177.584 -0.603 0.000 1.114 13 A CA -0.301 51.226 52.037 -0.850 0.000 0.871 13 A CB 0.169 18.640 19.000 -0.882 0.000 1.201 13 A HN 0.167 nan 8.150 nan 0.000 0.506 14 D N -0.465 119.674 120.400 -0.435 0.000 2.402 14 D HA 0.207 4.847 4.640 -0.000 0.000 0.235 14 D C 0.197 176.182 176.300 -0.525 0.000 1.226 14 D CA -0.054 53.696 54.000 -0.418 0.000 0.918 14 D CB -0.307 40.356 40.800 -0.228 0.000 1.043 14 D HN 0.352 nan 8.370 nan 0.000 0.506 15 Y N 2.412 122.375 120.300 -0.561 0.000 2.365 15 Y HA -0.131 4.419 4.550 -0.000 0.000 0.287 15 Y C 2.360 177.771 175.900 -0.814 0.000 1.162 15 Y CA 0.880 58.389 58.100 -0.986 0.000 1.260 15 Y CB -0.972 37.247 38.460 -0.401 0.000 0.976 15 Y HN 0.542 nan 8.280 nan 0.000 0.548 16 A N -0.512 122.131 122.820 -0.295 0.000 2.119 16 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 16 A C 0.943 178.419 177.584 -0.180 0.000 1.152 16 A CA 0.761 52.693 52.037 -0.176 0.000 0.708 16 A CB -0.213 18.724 19.000 -0.106 0.000 0.805 16 A HN 0.336 nan 8.150 nan 0.000 0.460 17 N N -0.806 117.741 118.700 -0.256 0.000 2.703 17 N HA 0.233 4.973 4.740 -0.000 0.000 0.283 17 N C -0.532 174.893 175.510 -0.142 0.000 1.851 17 N CA -0.238 52.718 53.050 -0.156 0.000 0.826 17 N CB 0.584 39.011 38.487 -0.099 0.000 1.239 17 N HN 0.157 nan 8.380 nan 0.000 0.495 18 F N 1.746 121.653 119.950 -0.072 0.000 2.126 18 F HA -0.148 4.379 4.527 -0.000 0.000 0.299 18 F C 2.513 178.258 175.800 -0.092 0.000 1.096 18 F CA 1.300 59.249 58.000 -0.085 0.000 1.255 18 F CB -0.338 38.588 39.000 -0.123 0.000 0.997 18 F HN 0.345 nan 8.300 nan 0.000 0.479 19 A N 0.023 122.831 122.820 -0.020 0.000 1.865 19 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 19 A C 2.417 179.996 177.584 -0.008 0.000 1.191 19 A CA 2.630 54.551 52.037 -0.193 0.000 0.623 19 A CB -1.372 17.268 19.000 -0.599 0.000 0.826 19 A HN 0.426 nan 8.150 nan 0.000 0.444 20 S N -0.540 115.155 115.700 -0.008 0.000 2.382 20 S HA -0.157 4.313 4.470 -0.000 0.000 0.228 20 S C 1.647 176.296 174.600 0.082 0.000 1.027 20 S CA 1.356 59.576 58.200 0.033 0.000 0.991 20 S CB -0.389 62.817 63.200 0.010 0.000 0.823 20 S HN 0.545 nan 8.310 nan 0.000 0.469 21 E N 1.605 121.865 120.200 0.099 0.000 2.106 21 E HA 0.028 4.378 4.350 -0.000 0.000 0.192 21 E C 2.141 178.884 176.600 0.239 0.000 0.984 21 E CA 0.855 57.366 56.400 0.186 0.000 0.806 21 E CB -0.469 29.319 29.700 0.147 0.000 0.750 21 E HN 0.561 nan 8.360 nan 0.000 0.458 22 L N 0.459 121.810 121.223 0.213 0.000 2.093 22 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 22 L C 2.515 179.499 176.870 0.191 0.000 1.085 22 L CA 1.014 55.992 54.840 0.230 0.000 0.755 22 L CB -0.447 41.761 42.059 0.249 0.000 0.904 22 L HN 0.050 nan 8.230 nan 0.000 0.435 23 A N 0.075 122.987 122.820 0.154 0.000 1.933 23 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 23 A C 2.381 180.027 177.584 0.102 0.000 1.175 23 A CA 1.366 53.475 52.037 0.120 0.000 0.628 23 A CB -0.412 18.646 19.000 0.097 0.000 0.814 23 A HN 0.318 nan 8.150 nan 0.000 0.444 24 R N -0.582 119.983 120.500 0.109 0.000 2.092 24 R HA 0.004 4.344 4.340 -0.000 0.000 0.231 24 R C 1.943 178.283 176.300 0.067 0.000 1.119 24 R CA 1.451 57.597 56.100 0.076 0.000 0.970 24 R CB -0.427 29.922 30.300 0.082 0.000 0.864 24 R HN 0.571 nan 8.270 nan 0.000 0.440 25 I N 0.916 121.559 120.570 0.122 0.000 2.226 25 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 25 I C 1.944 178.124 176.117 0.104 0.000 1.100 25 I CA 1.360 62.731 61.300 0.118 0.000 1.374 25 I CB -0.291 37.836 38.000 0.212 0.000 1.057 25 I HN 0.206 nan 8.210 nan 0.000 0.413 26 E N 0.651 120.921 120.200 0.116 0.000 2.265 26 E HA -0.223 4.127 4.350 -0.000 0.000 0.196 26 E C 1.828 178.469 176.600 0.068 0.000 0.996 26 E CA 0.820 57.280 56.400 0.100 0.000 0.832 26 E CB -0.063 29.698 29.700 0.103 0.000 0.756 26 E HN 0.557 nan 8.360 nan 0.000 0.491 27 E N 0.554 120.787 120.200 0.054 0.000 2.274 27 E HA -0.074 4.276 4.350 -0.000 0.000 0.194 27 E C 1.170 177.784 176.600 0.024 0.000 0.996 27 E CA 0.901 57.321 56.400 0.034 0.000 0.840 27 E CB 0.126 29.840 29.700 0.023 0.000 0.772 27 E HN 0.213 nan 8.360 nan 0.000 0.491 28 T N -0.349 114.220 114.554 0.025 0.000 2.810 28 T HA 0.043 4.393 4.350 -0.000 0.000 0.277 28 T C 0.609 175.329 174.700 0.033 0.000 0.973 28 T CA -0.424 61.685 62.100 0.015 0.000 0.949 28 T CB 1.076 69.945 68.868 0.001 0.000 1.075 28 T HN -0.080 nan 8.240 nan 0.000 0.537 29 D N -0.630 119.786 120.400 0.027 0.000 2.370 29 D HA 0.281 4.921 4.640 -0.000 0.000 0.230 29 D C 0.589 176.921 176.300 0.053 0.000 1.143 29 D CA -0.530 53.492 54.000 0.037 0.000 0.834 29 D CB -0.810 40.003 40.800 0.022 0.000 0.944 29 D HN 0.769 nan 8.370 nan 0.000 0.504 30 A N 1.187 124.048 122.820 0.069 0.000 2.440 30 A HA 0.290 4.610 4.320 -0.000 0.000 0.251 30 A C 1.325 178.991 177.584 0.138 0.000 1.089 30 A CA -0.453 51.642 52.037 0.097 0.000 0.779 30 A CB 0.481 19.550 19.000 0.115 0.000 1.022 30 A HN 0.266 nan 8.150 nan 0.000 0.492 31 E N 1.240 121.533 120.200 0.154 0.000 2.415 31 E HA 0.042 4.392 4.350 -0.000 0.000 0.197 31 E C -0.675 176.215 176.600 0.483 0.000 1.007 31 E CA 0.570 57.119 56.400 0.249 0.000 0.890 31 E CB -0.006 29.819 29.700 0.207 0.000 0.891 31 E HN 0.611 nan 8.360 nan 0.000 0.496 32 Y N 0.194 120.585 120.300 0.152 0.000 2.562 32 Y HA 0.507 5.057 4.550 -0.000 0.000 0.343 32 Y C -0.096 175.932 175.900 0.213 0.000 1.025 32 Y CA -2.280 55.932 58.100 0.186 0.000 1.082 32 Y CB 2.119 40.687 38.460 0.180 0.000 1.264 32 Y HN -0.323 nan 8.280 nan 0.000 0.478 33 V N 2.137 122.278 119.914 0.380 0.000 2.376 33 V HA 0.189 4.309 4.120 -0.000 0.000 0.287 33 V C -0.854 175.364 176.094 0.207 0.000 1.015 33 V CA -0.847 61.612 62.300 0.266 0.000 0.834 33 V CB 0.879 32.795 31.823 0.156 0.000 1.001 33 V HN 0.718 nan 8.190 nan 0.000 0.428 34 H N 5.420 124.601 119.070 0.186 0.000 2.742 34 H HA 0.564 5.120 4.556 -0.000 0.000 0.302 34 H C -0.504 174.897 175.328 0.121 0.000 1.069 34 H CA -0.079 56.072 56.048 0.171 0.000 1.446 34 H CB 0.682 30.576 29.762 0.220 0.000 1.462 34 H HN 0.579 nan 8.280 nan 0.000 0.499 35 I N 5.300 125.710 120.570 -0.267 0.000 2.411 35 I HA 0.143 4.313 4.170 -0.000 0.000 0.284 35 I C -0.572 175.485 176.117 -0.099 0.000 1.012 35 I CA -0.733 60.508 61.300 -0.098 0.000 1.119 35 I CB 1.371 39.274 38.000 -0.162 0.000 1.261 35 I HN 0.538 nan 8.210 nan 0.000 0.448 36 D N 7.598 128.012 120.400 0.024 0.000 2.339 36 D HA 0.285 4.925 4.640 -0.000 0.000 0.241 36 D C -0.108 176.037 176.300 -0.260 0.000 1.183 36 D CA -0.113 53.818 54.000 -0.116 0.000 0.859 36 D CB 1.886 42.656 40.800 -0.050 0.000 1.067 36 D HN 0.215 nan 8.370 nan 0.000 0.484 37 I N 3.301 123.736 120.570 -0.225 0.000 2.304 37 I HA 0.287 4.457 4.170 -0.000 0.000 0.291 37 I C 0.386 176.372 176.117 -0.219 0.000 1.018 37 I CA -0.248 60.925 61.300 -0.212 0.000 1.260 37 I CB 0.552 38.502 38.000 -0.084 0.000 1.390 37 I HN 0.171 nan 8.210 nan 0.000 0.475 38 M N 5.755 125.213 119.600 -0.237 0.000 2.321 38 M HA 0.277 4.757 4.480 -0.000 0.000 0.315 38 M C 0.085 176.335 176.300 -0.083 0.000 1.052 38 M CA -0.602 54.619 55.300 -0.131 0.000 0.936 38 M CB 2.477 34.997 32.600 -0.133 0.000 1.639 38 M HN 0.465 nan 8.290 nan 0.000 0.433 39 D N 0.392 120.790 120.400 -0.003 0.000 2.395 39 D HA 0.193 4.833 4.640 -0.000 0.000 0.213 39 D C 1.107 177.429 176.300 0.038 0.000 1.110 39 D CA 0.428 54.444 54.000 0.027 0.000 0.835 39 D CB 0.317 41.169 40.800 0.087 0.000 0.965 39 D HN 0.942 nan 8.370 nan 0.000 0.505 40 G N 0.372 109.190 108.800 0.029 0.000 2.184 40 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.264 40 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.264 40 G C 1.071 175.993 174.900 0.035 0.000 0.975 40 G CA 0.675 45.791 45.100 0.026 0.000 0.642 40 G HN 0.366 nan 8.290 nan 0.000 0.536 41 Q N -1.370 118.468 119.800 0.064 0.000 2.499 41 Q HA 0.345 4.685 4.340 -0.000 0.000 0.213 41 Q C 2.102 178.145 176.000 0.072 0.000 0.929 41 Q CA 0.804 56.648 55.803 0.067 0.000 0.904 41 Q CB -0.436 28.357 28.738 0.092 0.000 1.052 41 Q HN 0.559 nan 8.270 nan 0.000 0.589 42 F N 2.020 121.950 119.950 -0.032 0.000 2.234 42 F HA -0.066 4.461 4.527 -0.000 0.000 0.299 42 F C 0.940 176.687 175.800 -0.087 0.000 1.087 42 F CA 0.414 58.374 58.000 -0.067 0.000 1.340 42 F CB 0.493 39.440 39.000 -0.088 0.000 1.031 42 F HN -0.120 nan 8.300 nan 0.000 0.500 43 V N -4.608 115.300 119.914 -0.008 0.000 3.040 43 V HA 0.434 4.554 4.120 -0.000 0.000 0.312 43 V C -2.138 173.950 176.094 -0.011 0.000 1.115 43 V CA -1.897 60.364 62.300 -0.066 0.000 0.998 43 V CB 1.065 32.885 31.823 -0.006 0.000 1.042 43 V HN -0.269 nan 8.190 nan 0.000 0.433 44 P HA -0.042 nan 4.420 nan 0.000 0.216 44 P C 0.096 177.411 177.300 0.025 0.000 1.150 44 P CA 1.284 64.397 63.100 0.021 0.000 0.837 44 P CB 0.083 31.811 31.700 0.046 0.000 0.786 45 N N -0.528 118.194 118.700 0.036 0.000 2.482 45 N HA 0.307 5.047 4.740 -0.000 0.000 0.279 45 N C -0.115 175.385 175.510 -0.017 0.000 1.182 45 N CA -0.533 52.526 53.050 0.016 0.000 0.969 45 N CB 0.902 39.409 38.487 0.033 0.000 1.201 45 N HN -0.082 nan 8.380 nan 0.000 0.523 46 I N 0.839 121.388 120.570 -0.036 0.000 2.339 46 I HA 0.124 4.294 4.170 -0.000 0.000 0.290 46 I C 1.284 177.313 176.117 -0.147 0.000 0.994 46 I CA -0.244 61.011 61.300 -0.073 0.000 1.191 46 I CB 1.318 39.294 38.000 -0.040 0.000 1.343 46 I HN 0.595 nan 8.210 nan 0.000 0.458 47 S N 6.768 122.292 115.700 -0.294 0.000 2.356 47 S HA 0.426 4.896 4.470 -0.000 0.000 0.179 47 S C -0.027 174.252 174.600 -0.536 0.000 0.940 47 S CA 0.202 58.044 58.200 -0.598 0.000 0.955 47 S CB 0.120 62.693 63.200 -1.045 0.000 0.861 47 S HN 0.489 nan 8.310 nan 0.000 0.527 48 F N -0.904 118.968 119.950 -0.131 0.000 2.703 48 F HA 0.858 5.384 4.527 -0.000 0.000 0.308 48 F C 0.029 175.750 175.800 -0.133 0.000 1.126 48 F CA -1.189 56.726 58.000 -0.142 0.000 0.959 48 F CB 0.732 39.619 39.000 -0.189 0.000 1.297 48 F HN 0.531 nan 8.300 nan 0.000 0.441 49 G N 0.015 108.862 108.800 0.078 0.000 2.671 49 G HA2 0.558 4.518 3.960 -0.000 0.000 0.275 49 G HA3 0.558 4.518 3.960 -0.000 0.000 0.275 49 G C 0.618 175.410 174.900 -0.180 0.000 1.368 49 G CA -0.553 44.510 45.100 -0.062 0.000 1.044 49 G HN 1.120 nan 8.290 nan 0.000 0.543 50 A N -0.473 122.048 122.820 -0.499 0.000 1.908 50 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 50 A C 1.962 179.302 177.584 -0.406 0.000 1.181 50 A CA 2.370 53.910 52.037 -0.829 0.000 0.627 50 A CB -0.618 17.730 19.000 -1.087 0.000 0.818 50 A HN 0.501 nan 8.150 nan 0.000 0.445 51 D N -0.433 119.809 120.400 -0.262 0.000 2.149 51 D HA -0.107 4.533 4.640 -0.000 0.000 0.198 51 D C 2.020 178.232 176.300 -0.146 0.000 0.990 51 D CA 1.360 55.264 54.000 -0.161 0.000 0.839 51 D CB -0.291 40.448 40.800 -0.103 0.000 0.948 51 D HN 0.238 nan 8.370 nan 0.000 0.460 52 V N 0.357 120.171 119.914 -0.167 0.000 2.358 52 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 52 V C 2.637 178.551 176.094 -0.299 0.000 1.047 52 V CA 0.893 63.051 62.300 -0.238 0.000 1.035 52 V CB -0.312 31.330 31.823 -0.301 0.000 0.658 52 V HN 0.055 nan 8.190 nan 0.000 0.452 53 V N 0.457 120.219 119.914 -0.255 0.000 2.343 53 V HA -0.272 3.847 4.120 -0.000 0.000 0.247 53 V C 2.725 178.812 176.094 -0.012 0.000 1.051 53 V CA 2.006 64.207 62.300 -0.164 0.000 1.036 53 V CB -1.178 30.602 31.823 -0.070 0.000 0.654 53 V HN 0.562 nan 8.190 nan 0.000 0.451 54 A N -0.749 122.026 122.820 -0.076 0.000 1.940 54 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 54 A C 2.545 180.123 177.584 -0.009 0.000 1.176 54 A CA 2.316 54.329 52.037 -0.040 0.000 0.631 54 A CB -0.747 18.203 19.000 -0.084 0.000 0.814 54 A HN 0.488 nan 8.150 nan 0.000 0.446 55 S N -1.212 114.472 115.700 -0.026 0.000 2.428 55 S HA -0.065 4.405 4.470 -0.000 0.000 0.230 55 S C 2.003 176.675 174.600 0.119 0.000 1.014 55 S CA 1.444 59.659 58.200 0.025 0.000 0.957 55 S CB -0.419 62.781 63.200 -0.001 0.000 0.784 55 S HN 0.556 nan 8.310 nan 0.000 0.499 56 M N 0.207 119.856 119.600 0.083 0.000 2.236 56 M HA 0.045 4.525 4.480 -0.000 0.000 0.266 56 M C 2.236 178.743 176.300 0.346 0.000 1.070 56 M CA 1.006 56.431 55.300 0.208 0.000 1.137 56 M CB -0.314 32.291 32.600 0.008 0.000 1.378 56 M HN 0.149 nan 8.290 nan 0.000 0.426 57 R N 2.162 122.826 120.500 0.273 0.000 2.159 57 R HA -0.231 4.109 4.340 -0.000 0.000 0.252 57 R C 1.941 178.151 176.300 -0.150 0.000 1.144 57 R CA 2.331 58.388 56.100 -0.072 0.000 0.961 57 R CB -0.629 29.602 30.300 -0.116 0.000 0.877 57 R HN 0.521 nan 8.270 nan 0.000 0.444 58 K N -1.526 118.783 120.400 -0.150 0.000 2.362 58 K HA -0.135 4.185 4.320 -0.000 0.000 0.200 58 K C 0.654 177.065 176.600 -0.315 0.000 1.046 58 K CA 1.582 57.708 56.287 -0.269 0.000 0.952 58 K CB -0.162 32.124 32.500 -0.356 0.000 0.753 58 K HN 0.430 nan 8.250 nan 0.000 0.466 59 H N 0.269 119.364 119.070 0.041 0.000 2.524 59 H HA 0.226 4.782 4.556 -0.000 0.000 0.280 59 H C -0.229 175.156 175.328 0.095 0.000 1.018 59 H CA 0.058 56.148 56.048 0.071 0.000 1.165 59 H CB 0.544 30.365 29.762 0.098 0.000 1.411 59 H HN 0.166 nan 8.280 nan 0.000 0.569 60 S N 0.884 116.653 115.700 0.116 0.000 2.537 60 S HA 0.324 4.793 4.470 -0.000 0.000 0.271 60 S C -0.412 174.163 174.600 -0.041 0.000 1.148 60 S CA -0.881 57.388 58.200 0.114 0.000 0.868 60 S CB 1.272 64.660 63.200 0.314 0.000 1.115 60 S HN 0.357 nan 8.310 nan 0.000 0.461 61 K N 3.095 123.494 120.400 -0.002 0.000 2.478 61 K HA 0.504 4.824 4.320 -0.000 0.000 0.205 61 K C -0.194 176.401 176.600 -0.008 0.000 1.033 61 K CA -0.120 56.138 56.287 -0.047 0.000 1.091 61 K CB -0.182 32.307 32.500 -0.018 0.000 0.844 61 K HN 0.433 nan 8.250 nan 0.000 0.507 62 L N 0.380 121.635 121.223 0.052 0.000 2.448 62 L HA 0.409 4.749 4.340 -0.000 0.000 0.258 62 L C -0.032 176.901 176.870 0.105 0.000 1.104 62 L CA -1.762 53.156 54.840 0.131 0.000 0.800 62 L CB 1.203 43.403 42.059 0.235 0.000 1.241 62 L HN -0.170 nan 8.230 nan 0.000 0.472 63 V N 1.322 121.308 119.914 0.119 0.000 2.446 63 V HA -0.009 4.111 4.120 -0.000 0.000 0.276 63 V C -0.134 176.034 176.094 0.123 0.000 1.030 63 V CA 0.007 62.282 62.300 -0.042 0.000 1.033 63 V CB 0.006 31.562 31.823 -0.445 0.000 0.993 63 V HN 0.270 nan 8.190 nan 0.000 0.477 64 F N 3.761 123.636 119.950 -0.126 0.000 2.509 64 F HA 0.216 4.743 4.527 -0.000 0.000 0.350 64 F C 0.743 176.475 175.800 -0.112 0.000 1.220 64 F CA -1.395 56.563 58.000 -0.069 0.000 1.151 64 F CB 0.142 39.126 39.000 -0.027 0.000 1.379 64 F HN 0.541 nan 8.300 nan 0.000 0.610 65 D N 3.146 123.549 120.400 0.004 0.000 2.508 65 D HA 0.101 4.741 4.640 -0.000 0.000 0.224 65 D C -0.546 175.698 176.300 -0.093 0.000 1.171 65 D CA -0.053 53.931 54.000 -0.027 0.000 1.006 65 D CB -0.120 40.782 40.800 0.170 0.000 1.073 65 D HN 0.255 nan 8.370 nan 0.000 0.513 66 C N 3.895 123.142 119.300 -0.088 0.000 2.499 66 C HA 0.258 4.718 4.460 -0.000 0.000 0.386 66 C C 0.372 175.267 174.990 -0.158 0.000 1.293 66 C CA -0.656 58.272 59.018 -0.150 0.000 1.884 66 C CB -0.597 27.066 27.740 -0.127 0.000 2.509 66 C HN 0.585 nan 8.230 nan 0.000 0.566 67 H N 3.056 121.939 119.070 -0.311 0.000 2.638 67 H HA 0.463 5.019 4.556 -0.000 0.000 0.317 67 H C -1.187 174.026 175.328 -0.191 0.000 1.006 67 H CA -0.998 54.921 56.048 -0.215 0.000 1.222 67 H CB 0.521 30.197 29.762 -0.143 0.000 1.419 67 H HN 0.527 nan 8.280 nan 0.000 0.489 68 L N 6.516 127.734 121.223 -0.008 0.000 2.302 68 L HA 0.202 4.542 4.340 -0.000 0.000 0.285 68 L C 0.135 176.929 176.870 -0.127 0.000 1.090 68 L CA 0.283 55.032 54.840 -0.151 0.000 0.866 68 L CB 0.615 42.539 42.059 -0.226 0.000 1.244 68 L HN 0.740 nan 8.230 nan 0.000 0.435 69 M N 4.949 124.421 119.600 -0.213 0.000 3.561 69 M HA 0.324 4.804 4.480 -0.000 0.000 0.230 69 M C -0.582 175.644 176.300 -0.125 0.000 1.387 69 M CA -0.278 54.885 55.300 -0.227 0.000 1.570 69 M CB 0.130 32.715 32.600 -0.026 0.000 1.057 69 M HN 0.377 nan 8.290 nan 0.000 0.607 70 V N -0.773 118.995 119.914 -0.244 0.000 3.007 70 V HA 0.794 4.914 4.120 -0.000 0.000 0.311 70 V C -0.170 175.895 176.094 -0.048 0.000 1.120 70 V CA -1.203 61.089 62.300 -0.014 0.000 0.980 70 V CB 1.682 33.558 31.823 0.089 0.000 1.033 70 V HN 0.240 nan 8.190 nan 0.000 0.429 71 V N 0.130 120.106 119.914 0.103 0.000 2.732 71 V HA 0.503 4.623 4.120 -0.000 0.000 0.297 71 V C 0.259 176.386 176.094 0.054 0.000 1.060 71 V CA -0.002 62.357 62.300 0.098 0.000 1.038 71 V CB 0.565 32.468 31.823 0.133 0.000 1.003 71 V HN 1.118 nan 8.190 nan 0.000 0.481 72 D N 2.230 122.647 120.400 0.030 0.000 2.737 72 D HA -0.129 4.511 4.640 -0.000 0.000 0.238 72 D C -1.427 174.863 176.300 -0.016 0.000 1.157 72 D CA 0.967 54.969 54.000 0.004 0.000 0.694 72 D CB -0.774 40.019 40.800 -0.012 0.000 1.021 72 D HN 0.750 nan 8.370 nan 0.000 0.420 73 P HA -0.197 nan 4.420 nan 0.000 0.225 73 P C 1.427 178.746 177.300 0.031 0.000 1.148 73 P CA 1.125 64.256 63.100 0.052 0.000 0.779 73 P CB 0.276 31.971 31.700 -0.008 0.000 0.780 74 E N 1.838 122.034 120.200 -0.008 0.000 2.209 74 E HA -0.205 4.145 4.350 -0.000 0.000 0.196 74 E C 1.875 178.455 176.600 -0.033 0.000 0.993 74 E CA 0.934 57.329 56.400 -0.008 0.000 0.819 74 E CB -1.053 28.643 29.700 -0.008 0.000 0.745 74 E HN 0.473 nan 8.360 nan 0.000 0.477 75 R N 0.057 120.479 120.500 -0.130 0.000 2.280 75 R HA -0.044 4.296 4.340 -0.000 0.000 0.207 75 R C 0.894 177.065 176.300 -0.215 0.000 1.043 75 R CA 0.865 56.827 56.100 -0.230 0.000 1.006 75 R CB -0.494 29.569 30.300 -0.395 0.000 0.885 75 R HN 0.265 nan 8.270 nan 0.000 0.467 76 Y N -0.049 120.313 120.300 0.104 0.000 2.467 76 Y HA 0.152 4.702 4.550 -0.000 0.000 0.250 76 Y C 2.057 178.117 175.900 0.265 0.000 1.155 76 Y CA -0.621 57.606 58.100 0.211 0.000 1.249 76 Y CB 0.852 39.522 38.460 0.350 0.000 1.146 76 Y HN -0.192 nan 8.280 nan 0.000 0.524 77 V N 0.437 120.504 119.914 0.256 0.000 2.252 77 V HA -0.333 3.786 4.120 -0.000 0.000 0.249 77 V C 2.337 178.542 176.094 0.185 0.000 1.056 77 V CA 2.446 64.857 62.300 0.185 0.000 1.022 77 V CB -0.308 31.566 31.823 0.084 0.000 0.641 77 V HN 0.337 nan 8.190 nan 0.000 0.445 78 E N 0.486 120.767 120.200 0.135 0.000 2.051 78 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 78 E C 2.130 178.789 176.600 0.099 0.000 0.991 78 E CA 1.696 58.153 56.400 0.094 0.000 0.799 78 E CB -0.575 29.160 29.700 0.059 0.000 0.748 78 E HN 0.511 nan 8.360 nan 0.000 0.449 79 A N -0.453 122.442 122.820 0.125 0.000 1.908 79 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 79 A C 2.129 179.669 177.584 -0.074 0.000 1.181 79 A CA 1.532 53.582 52.037 0.022 0.000 0.627 79 A CB -0.948 18.073 19.000 0.035 0.000 0.818 79 A HN 0.376 nan 8.150 nan 0.000 0.445 80 F N -0.136 119.846 119.950 0.053 0.000 2.259 80 F HA 0.030 4.557 4.527 -0.000 0.000 0.298 80 F C 2.704 178.520 175.800 0.027 0.000 1.088 80 F CA 0.802 58.821 58.000 0.031 0.000 1.358 80 F CB -0.229 38.789 39.000 0.030 0.000 1.040 80 F HN 0.262 nan 8.300 nan 0.000 0.505 81 A N -0.247 122.680 122.820 0.178 0.000 1.902 81 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 81 A C 2.129 179.741 177.584 0.047 0.000 1.181 81 A CA 1.549 53.645 52.037 0.098 0.000 0.623 81 A CB -0.695 18.349 19.000 0.072 0.000 0.818 81 A HN 0.419 nan 8.150 nan 0.000 0.443 82 Q N -0.752 119.063 119.800 0.025 0.000 2.119 82 Q HA -0.050 4.290 4.340 -0.000 0.000 0.201 82 Q C 2.253 178.236 176.000 -0.028 0.000 0.972 82 Q CA 1.193 56.991 55.803 -0.008 0.000 0.847 82 Q CB -0.341 28.386 28.738 -0.017 0.000 0.903 82 Q HN 0.667 nan 8.270 nan 0.000 0.433 83 A N 0.200 122.991 122.820 -0.048 0.000 2.168 83 A HA 0.142 4.462 4.320 -0.000 0.000 0.215 83 A C 1.531 179.119 177.584 0.006 0.000 1.152 83 A CA 1.127 53.128 52.037 -0.060 0.000 0.716 83 A CB -0.318 18.581 19.000 -0.169 0.000 0.794 83 A HN 0.505 nan 8.150 nan 0.000 0.465 84 G N -2.499 106.316 108.800 0.025 0.000 2.138 84 G HA2 0.181 4.141 3.960 -0.000 0.000 0.193 84 G HA3 0.181 4.141 3.960 -0.000 0.000 0.193 84 G C 0.324 175.269 174.900 0.075 0.000 0.998 84 G CA 0.126 45.227 45.100 0.001 0.000 0.668 84 G HN 1.512 nan 8.290 nan 0.000 0.516 85 A N -0.022 122.911 122.820 0.190 0.000 2.462 85 A HA 0.546 4.866 4.320 -0.000 0.000 0.243 85 A C 1.121 178.771 177.584 0.111 0.000 1.076 85 A CA 0.934 53.117 52.037 0.244 0.000 0.773 85 A CB 0.348 19.528 19.000 0.300 0.000 1.010 85 A HN 0.207 nan 8.150 nan 0.000 0.493 86 D N 0.670 121.119 120.400 0.082 0.000 2.323 86 D HA 0.187 4.827 4.640 -0.000 0.000 0.218 86 D C 0.217 176.503 176.300 -0.024 0.000 0.973 86 D CA 1.130 55.128 54.000 -0.004 0.000 0.890 86 D CB 0.279 41.045 40.800 -0.056 0.000 1.011 86 D HN 0.559 nan 8.370 nan 0.000 0.499 87 I N 0.697 121.249 120.570 -0.029 0.000 2.647 87 I HA 0.347 4.517 4.170 -0.000 0.000 0.295 87 I C -0.729 175.358 176.117 -0.049 0.000 1.078 87 I CA -0.656 60.617 61.300 -0.046 0.000 1.048 87 I CB 2.845 40.803 38.000 -0.070 0.000 1.239 87 I HN -0.275 nan 8.210 nan 0.000 0.421 88 M N 4.656 124.215 119.600 -0.069 0.000 2.093 88 M HA 0.416 4.896 4.480 -0.000 0.000 0.297 88 M C -1.321 174.904 176.300 -0.125 0.000 0.938 88 M CA -0.110 55.115 55.300 -0.125 0.000 0.920 88 M CB 1.588 34.115 32.600 -0.120 0.000 1.517 88 M HN 0.537 nan 8.290 nan 0.000 0.427 89 T N 6.397 120.867 114.554 -0.140 0.000 2.770 89 T HA 0.640 4.990 4.350 -0.000 0.000 0.283 89 T C -0.427 174.178 174.700 -0.159 0.000 0.988 89 T CA -0.517 61.488 62.100 -0.159 0.000 0.957 89 T CB 0.437 69.188 68.868 -0.195 0.000 0.930 89 T HN 0.659 nan 8.240 nan 0.000 0.443 90 I N -0.281 120.183 120.570 -0.177 0.000 2.740 90 I HA 0.577 4.747 4.170 -0.000 0.000 0.303 90 I C -0.259 175.730 176.117 -0.214 0.000 1.044 90 I CA -1.222 59.984 61.300 -0.157 0.000 1.064 90 I CB 1.644 39.577 38.000 -0.112 0.000 1.249 90 I HN 0.457 nan 8.210 nan 0.000 0.433 91 H N 3.025 122.000 119.070 -0.159 0.000 2.646 91 H HA 0.105 4.661 4.556 -0.000 0.000 0.325 91 H C 0.893 176.191 175.328 -0.049 0.000 1.075 91 H CA 0.584 56.568 56.048 -0.107 0.000 1.421 91 H CB 1.956 31.570 29.762 -0.247 0.000 1.461 91 H HN 0.874 nan 8.280 nan 0.000 0.525 92 T N 0.329 114.945 114.554 0.103 0.000 2.962 92 T HA -0.136 4.214 4.350 -0.000 0.000 0.270 92 T C 1.117 175.890 174.700 0.121 0.000 1.088 92 T CA 1.081 63.227 62.100 0.078 0.000 1.127 92 T CB 0.041 68.946 68.868 0.062 0.000 0.883 92 T HN 0.471 nan 8.240 nan 0.000 0.493 93 E N 1.815 122.149 120.200 0.224 0.000 2.481 93 E HA 0.085 4.434 4.350 -0.000 0.000 0.195 93 E C 2.124 178.906 176.600 0.304 0.000 1.047 93 E CA 0.643 57.196 56.400 0.256 0.000 0.867 93 E CB 0.021 29.913 29.700 0.320 0.000 0.858 93 E HN 0.778 nan 8.360 nan 0.000 0.513 94 S N -1.151 114.669 115.700 0.201 0.000 2.556 94 S HA 0.115 4.585 4.470 -0.000 0.000 0.216 94 S C 0.747 175.384 174.600 0.061 0.000 0.970 94 S CA -0.038 58.222 58.200 0.100 0.000 0.912 94 S CB 0.435 63.498 63.200 -0.229 0.000 0.790 94 S HN 0.083 nan 8.310 nan 0.000 0.504 95 T N 0.284 114.869 114.554 0.052 0.000 2.885 95 T HA 0.444 4.793 4.350 -0.000 0.000 0.322 95 T C -0.240 174.454 174.700 -0.012 0.000 1.387 95 T CA -0.789 61.331 62.100 0.033 0.000 1.041 95 T CB 1.473 70.367 68.868 0.044 0.000 1.287 95 T HN 0.143 nan 8.240 nan 0.000 0.491 96 R N 0.981 121.430 120.500 -0.086 0.000 2.297 96 R HA 0.164 4.504 4.340 -0.000 0.000 0.197 96 R C 0.383 176.411 176.300 -0.453 0.000 0.943 96 R CA 0.387 56.328 56.100 -0.264 0.000 1.038 96 R CB 0.072 30.152 30.300 -0.366 0.000 0.957 96 R HN 0.504 nan 8.270 nan 0.000 0.484 97 H N 0.001 119.085 119.070 0.023 0.000 2.500 97 H HA 0.091 4.647 4.556 -0.000 0.000 0.243 97 H C 0.811 176.160 175.328 0.035 0.000 1.318 97 H CA -0.518 55.547 56.048 0.029 0.000 1.077 97 H CB 0.589 30.364 29.762 0.022 0.000 1.748 97 H HN 0.040 nan 8.280 nan 0.000 0.556 98 I N 0.695 121.317 120.570 0.087 0.000 2.248 98 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 98 I C 2.542 178.697 176.117 0.063 0.000 1.107 98 I CA 1.658 62.992 61.300 0.056 0.000 1.373 98 I CB -0.299 37.717 38.000 0.026 0.000 1.055 98 I HN 0.478 nan 8.210 nan 0.000 0.418 99 H N 0.352 119.433 119.070 0.018 0.000 2.293 99 H HA -0.100 4.456 4.556 -0.000 0.000 0.300 99 H C 2.132 177.465 175.328 0.009 0.000 1.082 99 H CA 1.926 57.977 56.048 0.004 0.000 1.308 99 H CB -0.565 29.200 29.762 0.005 0.000 1.375 99 H HN 0.433 nan 8.280 nan 0.000 0.495 100 G N 0.065 108.996 108.800 0.218 0.000 2.422 100 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 100 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 100 G C 1.977 176.896 174.900 0.031 0.000 1.146 100 G CA 1.104 46.278 45.100 0.122 0.000 0.769 100 G HN 0.582 nan 8.290 nan 0.000 0.547 101 A N 0.696 123.537 122.820 0.035 0.000 1.908 101 A HA 0.045 4.365 4.320 -0.000 0.000 0.218 101 A C 2.415 179.975 177.584 -0.039 0.000 1.181 101 A CA 1.326 53.364 52.037 0.003 0.000 0.627 101 A CB -0.415 18.592 19.000 0.012 0.000 0.818 101 A HN 0.362 nan 8.150 nan 0.000 0.445 102 L N -0.950 120.225 121.223 -0.079 0.000 2.141 102 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 102 L C 2.867 179.666 176.870 -0.119 0.000 1.094 102 L CA 1.289 56.056 54.840 -0.122 0.000 0.763 102 L CB -0.531 41.416 42.059 -0.188 0.000 0.908 102 L HN 0.499 nan 8.230 nan 0.000 0.437 103 Q N 0.086 119.814 119.800 -0.121 0.000 2.079 103 Q HA -0.202 4.138 4.340 -0.000 0.000 0.200 103 Q C 2.185 178.161 176.000 -0.039 0.000 0.974 103 Q CA 1.292 57.047 55.803 -0.079 0.000 0.840 103 Q CB -0.027 28.689 28.738 -0.036 0.000 0.898 103 Q HN 0.478 nan 8.270 nan 0.000 0.430 104 K N 0.514 120.898 120.400 -0.027 0.000 2.097 104 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 104 K C 2.040 178.634 176.600 -0.010 0.000 1.049 104 K CA 1.103 57.383 56.287 -0.013 0.000 0.933 104 K CB -0.146 32.350 32.500 -0.007 0.000 0.717 104 K HN 0.202 nan 8.250 nan 0.000 0.442 105 I N 1.426 121.983 120.570 -0.021 0.000 2.179 105 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 105 I C 2.354 178.462 176.117 -0.015 0.000 1.088 105 I CA 1.274 62.564 61.300 -0.017 0.000 1.357 105 I CB -0.211 37.766 38.000 -0.038 0.000 1.051 105 I HN 0.118 nan 8.210 nan 0.000 0.409 106 K N 0.984 121.368 120.400 -0.028 0.000 2.002 106 K HA -0.151 4.169 4.320 -0.000 0.000 0.209 106 K C 2.230 178.823 176.600 -0.010 0.000 1.048 106 K CA 1.662 57.936 56.287 -0.021 0.000 0.930 106 K CB -0.537 31.944 32.500 -0.032 0.000 0.714 106 K HN 0.315 nan 8.250 nan 0.000 0.438 107 A N 1.435 124.249 122.820 -0.010 0.000 2.032 107 A HA -0.124 4.196 4.320 -0.000 0.000 0.221 107 A C 2.178 179.763 177.584 0.002 0.000 1.165 107 A CA 1.912 53.947 52.037 -0.003 0.000 0.645 107 A CB -0.453 18.545 19.000 -0.003 0.000 0.807 107 A HN 0.354 nan 8.150 nan 0.000 0.453 108 A N -2.040 120.783 122.820 0.005 0.000 2.238 108 A HA 0.417 4.737 4.320 -0.000 0.000 0.208 108 A C 1.776 179.368 177.584 0.013 0.000 1.177 108 A CA 1.150 53.196 52.037 0.014 0.000 0.804 108 A CB -0.860 18.156 19.000 0.027 0.000 0.823 108 A HN 1.867 nan 8.150 nan 0.000 0.482 109 G N -1.859 106.945 108.800 0.007 0.000 2.175 109 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.244 109 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.244 109 G C 0.133 175.035 174.900 0.004 0.000 0.982 109 G CA 0.455 45.558 45.100 0.005 0.000 0.641 109 G HN 0.418 nan 8.290 nan 0.000 0.527 110 M N 0.150 119.754 119.600 0.006 0.000 2.654 110 M HA 0.521 5.001 4.480 -0.000 0.000 0.310 110 M C 0.369 176.665 176.300 -0.007 0.000 1.211 110 M CA -0.917 54.385 55.300 0.003 0.000 0.947 110 M CB 1.171 33.780 32.600 0.014 0.000 1.647 110 M HN -0.177 nan 8.290 nan 0.000 0.481 111 K N 1.362 121.756 120.400 -0.011 0.000 2.326 111 K HA 0.477 4.797 4.320 -0.000 0.000 0.275 111 K C -0.679 175.906 176.600 -0.025 0.000 1.018 111 K CA -0.119 56.161 56.287 -0.010 0.000 0.962 111 K CB 0.967 33.464 32.500 -0.004 0.000 0.953 111 K HN 0.787 nan 8.250 nan 0.000 0.475 112 A N 1.793 124.593 122.820 -0.033 0.000 2.276 112 A HA 0.642 4.962 4.320 -0.000 0.000 0.316 112 A C 0.176 177.716 177.584 -0.074 0.000 1.229 112 A CA -0.393 51.608 52.037 -0.061 0.000 0.851 112 A CB 1.002 19.956 19.000 -0.076 0.000 1.165 112 A HN 0.643 nan 8.150 nan 0.000 0.513 113 G N 0.096 108.840 108.800 -0.092 0.000 2.482 113 G HA2 0.580 4.540 3.960 -0.000 0.000 0.317 113 G HA3 0.580 4.540 3.960 -0.000 0.000 0.317 113 G C -1.352 173.456 174.900 -0.154 0.000 1.241 113 G CA -0.465 44.569 45.100 -0.112 0.000 0.967 113 G HN 1.228 nan 8.290 nan 0.000 0.482 114 V N 1.608 121.416 119.914 -0.177 0.000 2.680 114 V HA 0.832 4.952 4.120 -0.000 0.000 0.309 114 V C -0.889 175.074 176.094 -0.217 0.000 1.052 114 V CA -0.687 61.500 62.300 -0.189 0.000 0.908 114 V CB 1.868 33.591 31.823 -0.166 0.000 1.001 114 V HN 0.876 nan 8.190 nan 0.000 0.431 115 V N 7.244 126.994 119.914 -0.274 0.000 3.007 115 V HA 0.729 4.849 4.120 -0.000 0.000 0.311 115 V C -1.018 174.970 176.094 -0.177 0.000 1.120 115 V CA -0.496 61.620 62.300 -0.305 0.000 0.980 115 V CB 2.168 33.642 31.823 -0.582 0.000 1.033 115 V HN 0.972 nan 8.190 nan 0.000 0.429 116 I N 2.167 122.718 120.570 -0.031 0.000 2.647 116 I HA 0.676 4.846 4.170 -0.000 0.000 0.295 116 I C -0.427 175.794 176.117 0.174 0.000 1.078 116 I CA -0.898 60.470 61.300 0.114 0.000 1.048 116 I CB 2.262 40.306 38.000 0.073 0.000 1.239 116 I HN 0.473 nan 8.210 nan 0.000 0.421 117 N N 5.023 123.867 118.700 0.240 0.000 2.371 117 N HA 0.221 4.961 4.740 -0.000 0.000 0.243 117 N C -1.855 173.696 175.510 0.068 0.000 1.287 117 N CA -1.773 51.377 53.050 0.167 0.000 0.911 117 N CB 0.352 38.905 38.487 0.110 0.000 1.142 117 N HN 0.466 nan 8.380 nan 0.000 0.451 118 P HA -0.099 nan 4.420 nan 0.000 0.216 118 P C 1.029 178.321 177.300 -0.014 0.000 1.153 118 P CA 1.507 64.596 63.100 -0.018 0.000 0.858 118 P CB 0.070 31.742 31.700 -0.047 0.000 0.789 119 G N -1.991 106.803 108.800 -0.009 0.000 2.744 119 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.211 119 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.211 119 G C 0.365 175.271 174.900 0.009 0.000 1.143 119 G CA 0.314 45.409 45.100 -0.008 0.000 0.788 119 G HN 0.222 nan 8.290 nan 0.000 0.534 120 T N 3.471 118.041 114.554 0.028 0.000 2.780 120 T HA 0.389 4.739 4.350 -0.000 0.000 0.294 120 T C -2.189 172.536 174.700 0.042 0.000 0.949 120 T CA -0.936 61.191 62.100 0.044 0.000 1.074 120 T CB 2.076 70.989 68.868 0.075 0.000 0.910 120 T HN 0.025 nan 8.240 nan 0.000 0.501 121 P HA 0.175 nan 4.420 nan 0.000 0.272 121 P C 0.483 177.835 177.300 0.087 0.000 1.223 121 P CA -0.304 62.829 63.100 0.055 0.000 0.784 121 P CB 0.736 32.470 31.700 0.057 0.000 0.923 122 A N 2.873 125.751 122.820 0.097 0.000 2.024 122 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 122 A C 2.016 179.822 177.584 0.370 0.000 1.164 122 A CA 2.304 54.440 52.037 0.164 0.000 0.643 122 A CB -1.924 17.082 19.000 0.011 0.000 0.806 122 A HN 0.688 nan 8.150 nan 0.000 0.451 123 T N -1.921 112.820 114.554 0.312 0.000 2.849 123 T HA -0.015 4.335 4.350 -0.000 0.000 0.270 123 T C 1.805 176.570 174.700 0.109 0.000 1.066 123 T CA 1.415 63.660 62.100 0.241 0.000 1.130 123 T CB -0.586 68.368 68.868 0.144 0.000 0.864 123 T HN 0.633 nan 8.240 nan 0.000 0.481 124 A N 0.852 123.734 122.820 0.103 0.000 2.125 124 A HA 0.149 4.469 4.320 -0.000 0.000 0.219 124 A C 2.143 179.753 177.584 0.045 0.000 1.156 124 A CA 0.937 53.009 52.037 0.059 0.000 0.671 124 A CB -0.621 18.416 19.000 0.061 0.000 0.794 124 A HN 0.449 nan 8.150 nan 0.000 0.459 125 L N -0.826 120.451 121.223 0.090 0.000 2.249 125 L HA 0.071 4.411 4.340 -0.000 0.000 0.207 125 L C 2.112 178.964 176.870 -0.031 0.000 1.090 125 L CA 1.201 56.079 54.840 0.064 0.000 0.802 125 L CB -0.968 41.200 42.059 0.180 0.000 0.947 125 L HN 0.434 nan 8.230 nan 0.000 0.453 126 E N 0.338 120.439 120.200 -0.164 0.000 2.086 126 E HA -0.222 4.128 4.350 -0.000 0.000 0.200 126 E C -0.759 175.695 176.600 -0.244 0.000 1.012 126 E CA 1.799 57.934 56.400 -0.442 0.000 0.812 126 E CB -0.760 28.544 29.700 -0.660 0.000 0.743 126 E HN 0.403 nan 8.360 nan 0.000 0.453 127 P HA -0.043 nan 4.420 nan 0.000 0.245 127 P C 0.548 177.853 177.300 0.009 0.000 1.212 127 P CA 0.749 63.812 63.100 -0.063 0.000 0.774 127 P CB 0.273 31.951 31.700 -0.037 0.000 0.999 128 L N -2.076 119.121 121.223 -0.042 0.000 2.817 128 L HA 0.131 4.470 4.340 -0.000 0.000 0.248 128 L C 2.003 178.793 176.870 -0.133 0.000 1.133 128 L CA 0.023 54.823 54.840 -0.066 0.000 0.935 128 L CB -1.278 40.724 42.059 -0.094 0.000 1.266 128 L HN -0.079 nan 8.230 nan 0.000 0.535 129 L N 0.965 122.110 121.223 -0.130 0.000 2.089 129 L HA -0.224 4.116 4.340 -0.000 0.000 0.213 129 L C 1.820 178.661 176.870 -0.048 0.000 1.079 129 L CA 1.772 56.523 54.840 -0.148 0.000 0.758 129 L CB -1.060 41.011 42.059 0.020 0.000 0.891 129 L HN 0.282 nan 8.230 nan 0.000 0.433 130 D N -0.914 119.482 120.400 -0.006 0.000 2.310 130 D HA -0.119 4.521 4.640 -0.000 0.000 0.212 130 D C 1.876 178.177 176.300 0.002 0.000 0.965 130 D CA 0.895 54.912 54.000 0.029 0.000 0.879 130 D CB -0.023 40.797 40.800 0.033 0.000 0.921 130 D HN 0.481 nan 8.370 nan 0.000 0.510 131 L N -2.099 119.086 121.223 -0.063 0.000 2.766 131 L HA 0.362 4.702 4.340 -0.000 0.000 0.242 131 L C 0.298 177.108 176.870 -0.100 0.000 1.136 131 L CA -0.504 54.283 54.840 -0.088 0.000 0.933 131 L CB -0.111 41.846 42.059 -0.170 0.000 1.241 131 L HN -0.146 nan 8.230 nan 0.000 0.522 132 V N -3.390 116.447 119.914 -0.130 0.000 2.834 132 V HA 0.479 4.599 4.120 -0.000 0.000 0.313 132 V C 0.111 176.180 176.094 -0.041 0.000 1.060 132 V CA -0.355 61.861 62.300 -0.140 0.000 0.989 132 V CB 2.026 33.693 31.823 -0.260 0.000 1.041 132 V HN 0.097 nan 8.190 nan 0.000 0.459 133 D N 0.828 121.227 120.400 -0.002 0.000 2.392 133 D HA 0.128 4.768 4.640 -0.000 0.000 0.206 133 D C 0.448 176.832 176.300 0.139 0.000 1.046 133 D CA 0.706 54.761 54.000 0.092 0.000 0.865 133 D CB 1.113 41.949 40.800 0.060 0.000 0.969 133 D HN 0.762 nan 8.370 nan 0.000 0.509 134 Q N 0.687 120.512 119.800 0.041 0.000 2.320 134 Q HA 0.373 4.713 4.340 -0.000 0.000 0.272 134 Q C -2.121 173.835 176.000 -0.074 0.000 1.023 134 Q CA -0.461 55.377 55.803 0.059 0.000 0.855 134 Q CB 2.769 31.547 28.738 0.067 0.000 1.367 134 Q HN -0.219 nan 8.270 nan 0.000 0.406 135 V N 4.127 124.022 119.914 -0.032 0.000 2.444 135 V HA 0.457 4.577 4.120 -0.000 0.000 0.294 135 V C -0.949 175.116 176.094 -0.047 0.000 1.022 135 V CA -0.720 61.516 62.300 -0.106 0.000 0.850 135 V CB 1.554 33.305 31.823 -0.120 0.000 0.992 135 V HN 0.703 nan 8.190 nan 0.000 0.426 136 L N 7.085 128.247 121.223 -0.102 0.000 2.287 136 L HA 0.623 4.963 4.340 -0.000 0.000 0.287 136 L C -0.636 176.180 176.870 -0.090 0.000 1.022 136 L CA 0.050 54.825 54.840 -0.108 0.000 0.814 136 L CB 1.176 43.121 42.059 -0.190 0.000 1.217 136 L HN 0.413 nan 8.230 nan 0.000 0.420 137 I N 6.393 126.934 120.570 -0.049 0.000 2.307 137 I HA 0.250 4.420 4.170 -0.000 0.000 0.289 137 I C 0.133 176.244 176.117 -0.011 0.000 1.021 137 I CA -0.520 60.764 61.300 -0.026 0.000 1.224 137 I CB 1.230 39.219 38.000 -0.019 0.000 1.376 137 I HN 0.604 nan 8.210 nan 0.000 0.470 138 M N 5.771 125.379 119.600 0.014 0.000 2.248 138 M HA 0.070 4.550 4.480 -0.000 0.000 0.345 138 M C 1.126 177.415 176.300 -0.018 0.000 1.243 138 M CA 0.419 55.745 55.300 0.044 0.000 1.090 138 M CB 0.044 32.711 32.600 0.111 0.000 1.683 138 M HN 0.612 nan 8.290 nan 0.000 0.450 139 T N -0.785 113.753 114.554 -0.028 0.000 3.084 139 T HA 0.467 4.817 4.350 -0.000 0.000 0.270 139 T C 0.280 174.885 174.700 -0.157 0.000 1.008 139 T CA -0.360 61.638 62.100 -0.169 0.000 0.900 139 T CB -0.519 68.238 68.868 -0.184 0.000 1.084 139 T HN 0.583 nan 8.240 nan 0.000 0.538 140 V N -2.523 117.357 119.914 -0.057 0.000 3.178 140 V HA 0.589 4.709 4.120 -0.000 0.000 0.302 140 V C -1.579 174.477 176.094 -0.063 0.000 1.262 140 V CA -1.537 60.728 62.300 -0.059 0.000 1.030 140 V CB 1.778 33.584 31.823 -0.028 0.000 1.074 140 V HN 0.057 nan 8.190 nan 0.000 0.438 141 N N 2.475 121.108 118.700 -0.111 0.000 2.475 141 N HA 0.368 5.108 4.740 -0.000 0.000 0.267 141 N C -2.598 172.807 175.510 -0.175 0.000 1.169 141 N CA -0.753 52.223 53.050 -0.123 0.000 0.947 141 N CB 1.165 39.565 38.487 -0.144 0.000 1.061 141 N HN 0.572 nan 8.380 nan 0.000 0.466 142 P HA 0.018 nan 4.420 nan 0.000 0.266 142 P C 0.819 178.006 177.300 -0.189 0.000 1.193 142 P CA 0.563 63.621 63.100 -0.070 0.000 0.770 142 P CB 0.567 32.282 31.700 0.025 0.000 0.836 143 G N 0.808 109.519 108.800 -0.148 0.000 3.709 143 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.196 143 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.196 143 G C -0.465 174.493 174.900 0.096 0.000 1.177 143 G CA 0.022 45.071 45.100 -0.084 0.000 0.906 143 G HN 0.559 nan 8.290 nan 0.000 0.416 144 F N -0.767 119.208 119.950 0.041 0.000 2.773 144 F HA 0.792 5.319 4.527 -0.000 0.000 0.314 144 F C 0.363 176.213 175.800 0.082 0.000 1.160 144 F CA -0.877 57.157 58.000 0.057 0.000 0.920 144 F CB 0.499 39.526 39.000 0.045 0.000 1.323 144 F HN 0.544 nan 8.300 nan 0.000 0.457 145 G N -0.796 108.211 108.800 0.345 0.000 2.537 145 G HA2 0.489 4.449 3.960 -0.000 0.000 0.297 145 G HA3 0.489 4.449 3.960 -0.000 0.000 0.297 145 G C 0.728 175.800 174.900 0.287 0.000 1.310 145 G CA -0.619 44.631 45.100 0.251 0.000 1.027 145 G HN 2.081 nan 8.290 nan 0.000 0.505 146 G N -1.817 107.112 108.800 0.216 0.000 2.189 146 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.267 146 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.267 146 G C 0.505 175.522 174.900 0.195 0.000 0.975 146 G CA 0.892 46.110 45.100 0.197 0.000 0.644 146 G HN 0.771 nan 8.290 nan 0.000 0.537 147 Q N -0.013 119.899 119.800 0.186 0.000 2.382 147 Q HA 0.602 4.942 4.340 -0.000 0.000 0.229 147 Q C 0.714 176.791 176.000 0.129 0.000 1.006 147 Q CA 0.047 55.936 55.803 0.143 0.000 0.916 147 Q CB 0.832 29.589 28.738 0.031 0.000 1.235 147 Q HN 0.716 nan 8.270 nan 0.000 0.512 148 A N 1.316 124.203 122.820 0.111 0.000 2.409 148 A HA 0.207 4.527 4.320 -0.000 0.000 0.262 148 A C -0.607 177.066 177.584 0.148 0.000 1.113 148 A CA -0.335 51.778 52.037 0.126 0.000 0.790 148 A CB -0.054 19.004 19.000 0.097 0.000 1.046 148 A HN 0.608 nan 8.150 nan 0.000 0.496 149 F N 2.229 122.191 119.950 0.021 0.000 2.629 149 F HA 0.215 4.742 4.527 -0.000 0.000 0.369 149 F C 0.291 176.097 175.800 0.010 0.000 1.125 149 F CA 0.097 58.105 58.000 0.014 0.000 1.330 149 F CB 0.274 39.279 39.000 0.008 0.000 1.071 149 F HN 0.440 nan 8.300 nan 0.000 0.595 150 I N 9.093 129.311 120.570 -0.586 0.000 2.460 150 I HA 0.168 4.338 4.170 -0.000 0.000 0.277 150 I C -1.501 174.229 176.117 -0.645 0.000 1.057 150 I CA -1.650 59.398 61.300 -0.419 0.000 1.179 150 I CB 1.215 39.051 38.000 -0.274 0.000 1.329 150 I HN 0.500 nan 8.210 nan 0.000 0.478 151 P HA -0.206 nan 4.420 nan 0.000 0.216 151 P C 0.981 178.197 177.300 -0.141 0.000 1.150 151 P CA 1.517 64.509 63.100 -0.180 0.000 0.843 151 P CB 0.403 32.152 31.700 0.082 0.000 0.787 152 E N -0.421 119.706 120.200 -0.122 0.000 2.219 152 E HA -0.156 4.194 4.350 -0.000 0.000 0.198 152 E C 2.160 178.699 176.600 -0.101 0.000 0.998 152 E CA 1.090 57.439 56.400 -0.086 0.000 0.818 152 E CB -1.516 28.142 29.700 -0.070 0.000 0.741 152 E HN 0.293 nan 8.360 nan 0.000 0.477 153 C N -0.017 119.189 119.300 -0.157 0.000 2.432 153 C HA -0.024 4.436 4.460 -0.000 0.000 0.282 153 C C 2.139 177.070 174.990 -0.098 0.000 1.388 153 C CA -0.029 58.908 59.018 -0.134 0.000 1.777 153 C CB -0.831 26.802 27.740 -0.179 0.000 1.882 153 C HN 0.345 nan 8.230 nan 0.000 0.520 154 L N 0.985 122.157 121.223 -0.084 0.000 2.265 154 L HA -0.092 4.248 4.340 -0.000 0.000 0.215 154 L C 2.321 179.167 176.870 -0.041 0.000 1.117 154 L CA 1.567 56.395 54.840 -0.019 0.000 0.782 154 L CB -0.914 41.175 42.059 0.049 0.000 0.914 154 L HN 0.422 nan 8.230 nan 0.000 0.441 155 E N -0.680 119.486 120.200 -0.057 0.000 2.153 155 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 155 E C 1.972 178.507 176.600 -0.108 0.000 0.988 155 E CA 1.043 57.398 56.400 -0.074 0.000 0.811 155 E CB -0.002 29.658 29.700 -0.065 0.000 0.746 155 E HN 0.492 nan 8.360 nan 0.000 0.466 156 K N 0.224 120.565 120.400 -0.098 0.000 2.167 156 K HA -0.023 4.297 4.320 -0.000 0.000 0.203 156 K C 2.123 178.649 176.600 -0.122 0.000 1.052 156 K CA 0.563 56.777 56.287 -0.122 0.000 0.956 156 K CB 0.181 32.637 32.500 -0.073 0.000 0.735 156 K HN -0.027 nan 8.250 nan 0.000 0.451 157 V N 1.754 121.621 119.914 -0.078 0.000 2.343 157 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 157 V C 2.405 178.445 176.094 -0.089 0.000 1.051 157 V CA 2.120 64.388 62.300 -0.053 0.000 1.036 157 V CB -0.656 31.157 31.823 -0.016 0.000 0.654 157 V HN 0.336 nan 8.190 nan 0.000 0.451 158 A N -0.259 122.495 122.820 -0.110 0.000 1.877 158 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 158 A C 2.412 179.862 177.584 -0.223 0.000 1.186 158 A CA 2.526 54.481 52.037 -0.136 0.000 0.620 158 A CB -1.091 17.839 19.000 -0.116 0.000 0.822 158 A HN 0.487 nan 8.150 nan 0.000 0.443 159 T N -0.615 113.748 114.554 -0.319 0.000 2.665 159 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 159 T C 1.877 176.101 174.700 -0.793 0.000 1.035 159 T CA 1.721 63.449 62.100 -0.620 0.000 1.151 159 T CB -0.644 67.800 68.868 -0.707 0.000 0.862 159 T HN 0.282 nan 8.240 nan 0.000 0.438 160 V N 1.372 121.030 119.914 -0.426 0.000 2.358 160 V HA -0.067 4.053 4.120 -0.000 0.000 0.246 160 V C 2.619 178.751 176.094 0.063 0.000 1.047 160 V CA 1.934 64.201 62.300 -0.054 0.000 1.035 160 V CB -1.059 30.850 31.823 0.143 0.000 0.658 160 V HN 0.510 nan 8.190 nan 0.000 0.452 161 A N -0.212 122.581 122.820 -0.045 0.000 1.940 161 A HA -0.280 4.040 4.320 -0.000 0.000 0.219 161 A C 2.357 179.907 177.584 -0.056 0.000 1.176 161 A CA 2.309 54.310 52.037 -0.059 0.000 0.631 161 A CB -0.658 18.288 19.000 -0.090 0.000 0.814 161 A HN 0.649 nan 8.150 nan 0.000 0.446 162 K N -1.502 118.837 120.400 -0.102 0.000 2.057 162 K HA -0.172 4.147 4.320 -0.000 0.000 0.206 162 K C 1.842 178.499 176.600 0.095 0.000 1.050 162 K CA 1.429 57.680 56.287 -0.059 0.000 0.935 162 K CB -0.262 32.153 32.500 -0.141 0.000 0.715 162 K HN 0.614 nan 8.250 nan 0.000 0.439 163 W N 1.584 122.906 121.300 0.037 0.000 2.358 163 W HA -0.082 4.578 4.660 -0.000 0.000 0.303 163 W C 2.287 178.843 176.519 0.062 0.000 1.208 163 W CA 0.819 58.201 57.345 0.061 0.000 1.274 163 W CB -0.888 28.631 29.460 0.098 0.000 1.138 163 W HN 0.238 nan 8.180 nan 0.000 0.515 164 R N 0.658 121.322 120.500 0.273 0.000 2.083 164 R HA -0.185 4.155 4.340 -0.000 0.000 0.237 164 R C 1.681 177.977 176.300 -0.007 0.000 1.137 164 R CA 2.306 58.426 56.100 0.034 0.000 0.951 164 R CB -0.417 29.663 30.300 -0.366 0.000 0.851 164 R HN -0.038 nan 8.270 nan 0.000 0.434 165 D N 0.218 120.616 120.400 -0.003 0.000 2.097 165 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 165 D C 1.827 178.146 176.300 0.032 0.000 0.984 165 D CA 1.400 55.397 54.000 -0.006 0.000 0.826 165 D CB -0.261 40.530 40.800 -0.014 0.000 0.973 165 D HN 0.425 nan 8.370 nan 0.000 0.460 166 E N 0.658 120.904 120.200 0.076 0.000 2.058 166 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 166 E C 1.775 178.415 176.600 0.067 0.000 0.997 166 E CA 0.908 57.357 56.400 0.082 0.000 0.801 166 E CB -0.074 29.706 29.700 0.132 0.000 0.746 166 E HN 0.267 nan 8.360 nan 0.000 0.450 167 K N -0.451 119.999 120.400 0.084 0.000 2.486 167 K HA 0.032 4.352 4.320 -0.000 0.000 0.194 167 K C 0.966 177.595 176.600 0.048 0.000 1.033 167 K CA 0.476 56.802 56.287 0.065 0.000 1.004 167 K CB 0.405 32.958 32.500 0.088 0.000 0.798 167 K HN 0.266 nan 8.250 nan 0.000 0.495 168 G N 1.887 110.707 108.800 0.033 0.000 2.176 168 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.252 168 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.252 168 G C 0.065 174.969 174.900 0.005 0.000 1.024 168 G CA 0.070 45.177 45.100 0.011 0.000 0.755 168 G HN 0.134 nan 8.290 nan 0.000 0.507 169 L N -0.362 120.864 121.223 0.005 0.000 2.488 169 L HA 0.664 5.004 4.340 -0.000 0.000 0.249 169 L C 1.505 178.301 176.870 -0.124 0.000 1.151 169 L CA 0.117 54.962 54.840 0.010 0.000 0.806 169 L CB 1.372 43.527 42.059 0.160 0.000 1.261 169 L HN 0.414 nan 8.230 nan 0.000 0.484 170 S N -1.366 114.270 115.700 -0.108 0.000 3.082 170 S HA 0.241 4.710 4.470 -0.000 0.000 0.253 170 S C -0.197 174.323 174.600 -0.133 0.000 0.961 170 S CA -0.766 57.339 58.200 -0.158 0.000 1.129 170 S CB -0.551 62.620 63.200 -0.048 0.000 1.083 170 S HN 0.388 nan 8.310 nan 0.000 0.605 171 F N 1.264 121.225 119.950 0.020 0.000 2.440 171 F HA 0.674 5.201 4.527 -0.000 0.000 0.323 171 F C 0.175 175.981 175.800 0.010 0.000 1.192 171 F CA -0.845 57.165 58.000 0.017 0.000 1.252 171 F CB 0.073 39.081 39.000 0.014 0.000 1.214 171 F HN -0.101 nan 8.300 nan 0.000 0.578 172 D N 1.232 121.791 120.400 0.264 0.000 2.313 172 D HA 0.390 5.030 4.640 -0.000 0.000 0.247 172 D C -0.181 176.251 176.300 0.221 0.000 1.094 172 D CA 0.080 54.164 54.000 0.141 0.000 0.925 172 D CB 1.617 42.476 40.800 0.099 0.000 1.188 172 D HN 0.449 nan 8.370 nan 0.000 0.430 173 I N 1.413 122.027 120.570 0.073 0.000 2.382 173 I HA 0.179 4.348 4.170 -0.000 0.000 0.286 173 I C 0.266 176.332 176.117 -0.085 0.000 1.002 173 I CA -0.522 60.813 61.300 0.059 0.000 1.135 173 I CB 1.603 39.629 38.000 0.043 0.000 1.288 173 I HN 0.178 nan 8.210 nan 0.000 0.448 174 E N 6.113 126.269 120.200 -0.074 0.000 2.212 174 E HA 0.688 5.038 4.350 -0.000 0.000 0.270 174 E C -1.313 175.223 176.600 -0.106 0.000 0.956 174 E CA -0.757 55.558 56.400 -0.142 0.000 0.825 174 E CB 2.383 32.038 29.700 -0.076 0.000 1.167 174 E HN 0.418 nan 8.360 nan 0.000 0.400 175 V N 0.224 120.074 119.914 -0.107 0.000 2.769 175 V HA 0.684 4.804 4.120 -0.000 0.000 0.312 175 V C -0.909 175.197 176.094 0.020 0.000 1.061 175 V CA -0.849 61.455 62.300 0.007 0.000 0.931 175 V CB 1.862 33.762 31.823 0.128 0.000 1.010 175 V HN 0.711 nan 8.190 nan 0.000 0.433 176 D N 1.366 121.797 120.400 0.050 0.000 2.891 176 D HA 0.648 5.288 4.640 -0.000 0.000 0.224 176 D C -0.361 176.004 176.300 0.108 0.000 1.321 176 D CA 1.042 55.069 54.000 0.045 0.000 0.929 176 D CB 1.440 42.227 40.800 -0.022 0.000 1.551 176 D HN 1.633 nan 8.370 nan 0.000 0.574 177 G N 1.628 110.514 108.800 0.144 0.000 3.326 177 G HA2 0.494 4.454 3.960 -0.000 0.000 0.681 177 G HA3 0.494 4.454 3.960 -0.000 0.000 0.681 177 G C 0.685 175.742 174.900 0.262 0.000 1.255 177 G CA 0.143 45.338 45.100 0.158 0.000 0.976 177 G HN 1.458 nan 8.290 nan 0.000 0.563 178 G N -0.678 108.260 108.800 0.231 0.000 2.179 178 G HA2 0.021 3.981 3.960 -0.000 0.000 0.257 178 G HA3 0.021 3.981 3.960 -0.000 0.000 0.257 178 G C 0.608 175.599 174.900 0.152 0.000 1.010 178 G CA 0.821 46.077 45.100 0.260 0.000 0.736 178 G HN 1.863 nan 8.290 nan 0.000 0.513 179 V N 1.883 121.865 119.914 0.114 0.000 2.427 179 V HA 0.558 4.678 4.120 -0.000 0.000 0.268 179 V C 0.343 176.351 176.094 -0.144 0.000 1.046 179 V CA 0.375 62.653 62.300 -0.037 0.000 0.970 179 V CB 1.137 33.013 31.823 0.087 0.000 1.001 179 V HN 0.649 nan 8.190 nan 0.000 0.476 180 D N 2.463 122.640 120.400 -0.371 0.000 2.744 180 D HA 0.158 4.798 4.640 -0.000 0.000 0.304 180 D C 0.756 176.594 176.300 -0.769 0.000 1.179 180 D CA -0.444 53.091 54.000 -0.776 0.000 1.024 180 D CB 0.486 40.850 40.800 -0.725 0.000 1.453 180 D HN 0.381 nan 8.370 nan 0.000 0.529 181 N N -0.649 117.427 118.700 -1.041 0.000 2.430 181 N HA -0.184 4.556 4.740 -0.000 0.000 0.186 181 N C 0.916 176.223 175.510 -0.338 0.000 1.032 181 N CA 0.598 53.345 53.050 -0.506 0.000 0.893 181 N CB -0.017 38.297 38.487 -0.287 0.000 0.957 181 N HN 0.234 nan 8.380 nan 0.000 0.442 182 K N -0.491 119.702 120.400 -0.345 0.000 2.352 182 K HA 0.051 4.371 4.320 -0.000 0.000 0.194 182 K C 1.353 177.783 176.600 -0.283 0.000 1.038 182 K CA 1.131 57.270 56.287 -0.247 0.000 1.023 182 K CB 0.552 32.942 32.500 -0.183 0.000 0.840 182 K HN 0.398 nan 8.250 nan 0.000 0.519 183 T N -1.945 112.368 114.554 -0.403 0.000 2.985 183 T HA 0.161 4.511 4.350 -0.000 0.000 0.254 183 T C 1.674 176.098 174.700 -0.460 0.000 1.021 183 T CA -0.320 61.446 62.100 -0.557 0.000 0.957 183 T CB -0.024 68.190 68.868 -1.089 0.000 1.047 183 T HN 0.053 nan 8.240 nan 0.000 0.511 184 I N 1.230 121.577 120.570 -0.372 0.000 2.286 184 I HA -0.101 4.069 4.170 -0.000 0.000 0.248 184 I C 2.679 178.639 176.117 -0.261 0.000 1.115 184 I CA 1.275 62.377 61.300 -0.331 0.000 1.392 184 I CB -0.062 37.673 38.000 -0.441 0.000 1.065 184 I HN 0.121 nan 8.210 nan 0.000 0.418 185 R N 1.634 122.008 120.500 -0.210 0.000 2.083 185 R HA -0.172 4.168 4.340 -0.000 0.000 0.237 185 R C 2.162 178.485 176.300 0.039 0.000 1.137 185 R CA 2.190 58.239 56.100 -0.085 0.000 0.951 185 R CB -1.069 29.182 30.300 -0.082 0.000 0.851 185 R HN 0.449 nan 8.270 nan 0.000 0.434 186 A N -0.325 122.490 122.820 -0.008 0.000 1.940 186 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 186 A C 2.567 180.226 177.584 0.126 0.000 1.176 186 A CA 1.728 53.795 52.037 0.050 0.000 0.631 186 A CB -1.106 17.916 19.000 0.037 0.000 0.814 186 A HN 0.589 nan 8.150 nan 0.000 0.446 187 C N -2.386 117.015 119.300 0.169 0.000 2.440 187 C HA -0.075 4.385 4.460 -0.000 0.000 0.278 187 C C 2.481 177.692 174.990 0.368 0.000 1.295 187 C CA 0.971 60.177 59.018 0.313 0.000 1.738 187 C CB -1.539 26.471 27.740 0.449 0.000 1.987 187 C HN 0.752 nan 8.230 nan 0.000 0.492 188 Y N 2.236 122.686 120.300 0.249 0.000 2.181 188 Y HA -0.158 4.392 4.550 -0.000 0.000 0.288 188 Y C 2.293 178.265 175.900 0.120 0.000 1.146 188 Y CA 1.900 60.146 58.100 0.243 0.000 1.164 188 Y CB -0.593 37.907 38.460 0.067 0.000 0.982 188 Y HN 0.432 nan 8.280 nan 0.000 0.515 189 E N -0.079 120.083 120.200 -0.063 0.000 2.150 189 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 189 E C 2.214 178.736 176.600 -0.131 0.000 0.985 189 E CA 0.799 57.100 56.400 -0.166 0.000 0.814 189 E CB -0.264 29.425 29.700 -0.020 0.000 0.752 189 E HN 0.550 nan 8.360 nan 0.000 0.466 190 A N 0.398 123.192 122.820 -0.043 0.000 2.119 190 A HA 0.138 4.458 4.320 -0.000 0.000 0.217 190 A C 1.838 179.379 177.584 -0.072 0.000 1.153 190 A CA 1.181 53.197 52.037 -0.035 0.000 0.692 190 A CB -0.117 18.897 19.000 0.023 0.000 0.799 190 A HN 0.374 nan 8.150 nan 0.000 0.458 191 G N -2.969 105.769 108.800 -0.102 0.000 2.198 191 G HA2 0.256 4.216 3.960 -0.000 0.000 0.156 191 G HA3 0.256 4.216 3.960 -0.000 0.000 0.156 191 G C 0.261 175.117 174.900 -0.072 0.000 1.012 191 G CA 0.050 45.080 45.100 -0.116 0.000 0.692 191 G HN 1.350 nan 8.290 nan 0.000 0.492 192 A N 0.645 123.456 122.820 -0.016 0.000 2.322 192 A HA 0.688 5.008 4.320 -0.000 0.000 0.269 192 A C 1.064 178.565 177.584 -0.138 0.000 1.094 192 A CA 0.407 52.386 52.037 -0.095 0.000 0.807 192 A CB 0.383 19.316 19.000 -0.112 0.000 1.047 192 A HN 0.897 nan 8.150 nan 0.000 0.487 193 N N 0.221 118.709 118.700 -0.354 0.000 2.118 193 N HA 0.095 4.835 4.740 -0.000 0.000 0.226 193 N C -1.048 174.126 175.510 -0.561 0.000 1.305 193 N CA 0.179 53.071 53.050 -0.263 0.000 0.890 193 N CB 0.778 39.240 38.487 -0.041 0.000 1.118 193 N HN 0.245 nan 8.380 nan 0.000 0.511 194 V N 1.761 121.151 119.914 -0.874 0.000 2.531 194 V HA 0.516 4.636 4.120 -0.000 0.000 0.301 194 V C -1.473 174.118 176.094 -0.839 0.000 1.034 194 V CA -0.626 61.287 62.300 -0.645 0.000 0.865 194 V CB 1.169 32.791 31.823 -0.334 0.000 0.995 194 V HN 0.008 nan 8.190 nan 0.000 0.424 195 F N 3.583 123.507 119.950 -0.043 0.000 2.445 195 F HA 0.578 5.104 4.527 -0.000 0.000 0.348 195 F C 0.040 175.832 175.800 -0.014 0.000 1.125 195 F CA -0.936 57.054 58.000 -0.016 0.000 0.983 195 F CB 1.683 40.677 39.000 -0.010 0.000 1.198 195 F HN 0.172 nan 8.300 nan 0.000 0.436 196 V N 3.182 123.145 119.914 0.081 0.000 2.498 196 V HA 0.759 4.879 4.120 -0.000 0.000 0.279 196 V C 0.087 176.246 176.094 0.108 0.000 1.048 196 V CA -0.489 61.820 62.300 0.015 0.000 0.967 196 V CB 1.130 32.785 31.823 -0.280 0.000 0.988 196 V HN 0.870 nan 8.190 nan 0.000 0.473 197 A N 3.397 126.315 122.820 0.163 0.000 2.408 197 A HA 0.811 5.131 4.320 -0.000 0.000 0.295 197 A C 0.366 178.115 177.584 0.275 0.000 1.040 197 A CA 0.157 52.319 52.037 0.209 0.000 0.707 197 A CB 1.760 20.892 19.000 0.220 0.000 1.235 197 A HN 0.882 nan 8.150 nan 0.000 0.418 198 G N 0.601 109.571 108.800 0.283 0.000 2.495 198 G HA2 0.279 4.239 3.960 -0.000 0.000 0.219 198 G HA3 0.279 4.239 3.960 -0.000 0.000 0.219 198 G C 1.719 176.825 174.900 0.345 0.000 1.875 198 G CA 1.139 46.444 45.100 0.341 0.000 0.757 198 G HN 1.403 nan 8.290 nan 0.000 0.682 199 S N -0.003 115.855 115.700 0.264 0.000 2.380 199 S HA -0.293 4.177 4.470 -0.000 0.000 0.229 199 S C 2.188 176.907 174.600 0.199 0.000 1.043 199 S CA 1.998 60.330 58.200 0.220 0.000 1.038 199 S CB -0.855 62.457 63.200 0.188 0.000 0.872 199 S HN 0.443 nan 8.310 nan 0.000 0.456 200 Y N 2.253 122.618 120.300 0.109 0.000 2.224 200 Y HA 0.008 4.557 4.550 -0.000 0.000 0.289 200 Y C 1.997 177.917 175.900 0.033 0.000 1.146 200 Y CA 1.301 59.436 58.100 0.058 0.000 1.182 200 Y CB -0.334 38.146 38.460 0.033 0.000 0.983 200 Y HN 0.242 nan 8.280 nan 0.000 0.524 201 L N -1.899 119.296 121.223 -0.047 0.000 2.049 201 L HA -0.126 4.214 4.340 -0.000 0.000 0.203 201 L C 1.903 178.591 176.870 -0.303 0.000 1.074 201 L CA 1.001 55.700 54.840 -0.234 0.000 0.749 201 L CB -0.659 41.308 42.059 -0.154 0.000 0.907 201 L HN 0.084 nan 8.230 nan 0.000 0.439 202 F N 0.906 120.835 119.950 -0.035 0.000 2.771 202 F HA -0.096 4.431 4.527 -0.000 0.000 0.299 202 F C 2.252 178.017 175.800 -0.060 0.000 1.177 202 F CA 0.674 58.654 58.000 -0.033 0.000 1.450 202 F CB -0.332 38.668 39.000 0.001 0.000 1.114 202 F HN 0.144 nan 8.300 nan 0.000 0.587 203 K N 0.117 120.531 120.400 0.023 0.000 2.418 203 K HA 0.283 4.603 4.320 -0.000 0.000 0.195 203 K C 0.748 177.307 176.600 -0.068 0.000 1.035 203 K CA 0.480 56.761 56.287 -0.010 0.000 1.003 203 K CB 0.039 32.526 32.500 -0.022 0.000 0.793 203 K HN 0.072 nan 8.250 nan 0.000 0.494 204 A N 1.507 124.247 122.820 -0.135 0.000 2.310 204 A HA 0.284 4.604 4.320 -0.000 0.000 0.299 204 A C 1.052 178.574 177.584 -0.103 0.000 1.147 204 A CA -0.334 51.617 52.037 -0.144 0.000 0.818 204 A CB 1.154 20.021 19.000 -0.221 0.000 1.096 204 A HN 0.343 nan 8.150 nan 0.000 0.495 205 S N 0.608 116.263 115.700 -0.075 0.000 2.414 205 S HA -0.067 4.403 4.470 -0.000 0.000 0.227 205 S C 0.439 175.001 174.600 -0.063 0.000 1.022 205 S CA 1.235 59.404 58.200 -0.052 0.000 0.958 205 S CB -0.148 63.029 63.200 -0.037 0.000 0.797 205 S HN 0.706 nan 8.310 nan 0.000 0.493 206 D N 0.793 121.145 120.400 -0.079 0.000 2.485 206 D HA 0.318 4.957 4.640 -0.000 0.000 0.221 206 D C 0.629 176.861 176.300 -0.113 0.000 1.112 206 D CA -0.555 53.398 54.000 -0.078 0.000 0.911 206 D CB 0.794 41.557 40.800 -0.060 0.000 1.019 206 D HN 0.071 nan 8.370 nan 0.000 0.516 207 L N 4.001 125.142 121.223 -0.136 0.000 2.079 207 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 207 L C 2.110 178.901 176.870 -0.132 0.000 1.081 207 L CA 1.380 56.103 54.840 -0.196 0.000 0.752 207 L CB -0.225 41.691 42.059 -0.238 0.000 0.896 207 L HN 0.347 nan 8.230 nan 0.000 0.433 208 V N -0.709 119.155 119.914 -0.082 0.000 2.255 208 V HA -0.317 3.803 4.120 -0.000 0.000 0.247 208 V C 2.616 178.680 176.094 -0.050 0.000 1.051 208 V CA 1.993 64.262 62.300 -0.052 0.000 1.018 208 V CB -1.102 30.702 31.823 -0.031 0.000 0.641 208 V HN 0.726 nan 8.190 nan 0.000 0.445 209 S N -0.488 115.179 115.700 -0.055 0.000 2.406 209 S HA -0.257 4.213 4.470 -0.000 0.000 0.228 209 S C 1.914 176.480 174.600 -0.055 0.000 1.020 209 S CA 1.436 59.607 58.200 -0.047 0.000 0.965 209 S CB -0.411 62.763 63.200 -0.045 0.000 0.798 209 S HN 0.515 nan 8.310 nan 0.000 0.488 210 Q N 1.392 121.136 119.800 -0.094 0.000 2.119 210 Q HA 0.038 4.378 4.340 -0.000 0.000 0.201 210 Q C 2.026 177.995 176.000 -0.052 0.000 0.972 210 Q CA 1.613 57.339 55.803 -0.128 0.000 0.847 210 Q CB -0.731 27.859 28.738 -0.246 0.000 0.903 210 Q HN 0.459 nan 8.270 nan 0.000 0.433 211 V N 0.479 120.360 119.914 -0.055 0.000 2.427 211 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 211 V C 2.177 178.271 176.094 -0.001 0.000 1.051 211 V CA 1.626 63.919 62.300 -0.012 0.000 1.048 211 V CB -0.471 31.338 31.823 -0.022 0.000 0.666 211 V HN 0.383 nan 8.190 nan 0.000 0.456 212 Q N 0.307 120.099 119.800 -0.015 0.000 2.170 212 Q HA -0.163 4.177 4.340 -0.000 0.000 0.203 212 Q C 2.526 178.517 176.000 -0.015 0.000 0.976 212 Q CA 2.090 57.882 55.803 -0.019 0.000 0.858 212 Q CB -0.970 27.754 28.738 -0.022 0.000 0.907 212 Q HN 0.872 nan 8.270 nan 0.000 0.433 213 T N -1.793 112.770 114.554 0.014 0.000 2.881 213 T HA -0.076 4.274 4.350 -0.000 0.000 0.270 213 T C 1.953 176.652 174.700 -0.001 0.000 1.068 213 T CA 0.826 62.945 62.100 0.033 0.000 1.131 213 T CB -0.259 68.683 68.868 0.123 0.000 0.871 213 T HN 0.170 nan 8.240 nan 0.000 0.479 214 L N -0.381 120.846 121.223 0.006 0.000 2.131 214 L HA 0.112 4.452 4.340 -0.000 0.000 0.206 214 L C 3.339 180.122 176.870 -0.145 0.000 1.087 214 L CA 0.631 55.420 54.840 -0.086 0.000 0.767 214 L CB -0.373 41.658 42.059 -0.047 0.000 0.917 214 L HN 0.084 nan 8.230 nan 0.000 0.441 215 R N 0.211 120.652 120.500 -0.098 0.000 2.083 215 R HA -0.139 4.201 4.340 -0.000 0.000 0.237 215 R C 2.381 178.603 176.300 -0.130 0.000 1.137 215 R CA 2.084 58.116 56.100 -0.113 0.000 0.951 215 R CB -1.275 28.984 30.300 -0.068 0.000 0.851 215 R HN 0.504 nan 8.270 nan 0.000 0.434 216 T N -1.433 113.061 114.554 -0.100 0.000 2.904 216 T HA 0.075 4.425 4.350 -0.000 0.000 0.267 216 T C 2.072 176.699 174.700 -0.121 0.000 1.059 216 T CA 1.001 63.043 62.100 -0.096 0.000 1.137 216 T CB -0.107 68.722 68.868 -0.064 0.000 0.879 216 T HN 0.196 nan 8.240 nan 0.000 0.467 217 A N 1.768 124.503 122.820 -0.142 0.000 1.898 217 A HA 0.200 4.520 4.320 -0.000 0.000 0.216 217 A C 2.397 179.854 177.584 -0.212 0.000 1.181 217 A CA 1.155 53.092 52.037 -0.167 0.000 0.620 217 A CB -0.941 17.942 19.000 -0.195 0.000 0.819 217 A HN 0.525 nan 8.150 nan 0.000 0.442 218 L N -1.033 120.019 121.223 -0.284 0.000 2.127 218 L HA -0.192 4.148 4.340 -0.000 0.000 0.211 218 L C 1.190 177.862 176.870 -0.331 0.000 1.089 218 L CA 0.912 55.516 54.840 -0.394 0.000 0.757 218 L CB -0.963 40.801 42.059 -0.492 0.000 0.899 218 L HN 0.749 nan 8.230 nan 0.000 0.434 219 N N 0.000 118.562 118.700 -0.230 0.000 1.763 219 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 219 N CA 0.000 52.953 53.050 -0.162 0.000 0.885 219 N CB 0.000 38.418 38.487 -0.115 0.000 1.341 219 N HN 0.000 nan 8.380 nan 0.000 0.667