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 1z7a_1_C DATA FIRST_RESID 5 DATA SEQUENCE YPRDLIGYGN NPPHPHWPGD ARIALSFVLN YEEGGERCVL HGDKESEAFL DATA SEQUENCE SEXVAAQPLQ GVRHXSXESL YEYGSRAGVW RLLKLFKRRN VPLTVFAVAX DATA SEQUENCE AAQRNPEVIR AXVADGHEIC SHGYRWIDYQ YXDEAQEREH XLEAIRILTE DATA SEQUENCE LTGQRPVGWY TGRTGPNTRR LVXEEGGFLY DSDTYDDDLP YWDPASTAEK DATA SEQUENCE PHLVIPYTLD TNDXRFTQVQ GFNNGEQFFQ YLKDAFDVLY EEGATAPKXL DATA SEQUENCE SIGLHCRLIG RPARXAALER FIQYAQSHDK VWFARREDIA RHWHREHPFQ 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.905 175.900 0.008 0.000 1.272 5 Y CA 0.000 58.104 58.100 0.007 0.000 1.940 5 Y CB 0.000 38.463 38.460 0.006 0.000 1.050 6 P HA 0.169 nan 4.420 nan 0.000 0.241 6 P C -0.316 176.801 177.300 -0.304 0.000 1.191 6 P CA 0.575 63.531 63.100 -0.240 0.000 0.771 6 P CB 0.357 31.951 31.700 -0.176 0.000 0.929 7 R N 0.888 121.030 120.500 -0.596 0.000 2.349 7 R HA 0.288 4.628 4.340 -0.000 0.000 0.299 7 R C -0.283 175.936 176.300 -0.136 0.000 1.027 7 R CA -0.549 55.334 56.100 -0.362 0.000 0.958 7 R CB 0.615 30.658 30.300 -0.428 0.000 1.047 7 R HN -0.105 nan 8.270 nan 0.000 0.468 8 D N 3.752 124.112 120.400 -0.067 0.000 2.456 8 D HA 0.096 4.736 4.640 -0.000 0.000 0.219 8 D C 0.509 176.792 176.300 -0.028 0.000 1.126 8 D CA -0.174 53.804 54.000 -0.037 0.000 0.890 8 D CB 0.721 41.465 40.800 -0.093 0.000 1.025 8 D HN 0.454 nan 8.370 nan 0.000 0.511 9 L N 3.239 124.488 121.223 0.044 0.000 2.492 9 L HA 0.121 4.461 4.340 -0.000 0.000 0.223 9 L C 1.847 178.718 176.870 0.002 0.000 1.132 9 L CA 0.348 55.214 54.840 0.044 0.000 0.850 9 L CB 0.101 42.223 42.059 0.104 0.000 0.966 9 L HN 0.466 nan 8.230 nan 0.000 0.454 10 I N -1.368 119.191 120.570 -0.018 0.000 2.729 10 I HA 0.149 4.319 4.170 -0.000 0.000 0.256 10 I C 1.782 177.857 176.117 -0.071 0.000 1.115 10 I CA 0.641 61.927 61.300 -0.024 0.000 1.446 10 I CB -0.369 37.629 38.000 -0.003 0.000 1.176 10 I HN 0.315 nan 8.210 nan 0.000 0.446 11 G N 1.001 109.708 108.800 -0.156 0.000 2.574 11 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.286 11 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.286 11 G C 0.343 175.119 174.900 -0.205 0.000 1.212 11 G CA 0.720 45.632 45.100 -0.314 0.000 0.979 11 G HN 0.231 nan 8.290 nan 0.000 0.557 12 Y N 2.825 123.087 120.300 -0.063 0.000 2.583 12 Y HA 0.334 4.884 4.550 -0.000 0.000 0.293 12 Y C 2.480 178.374 175.900 -0.010 0.000 1.157 12 Y CA 1.479 59.568 58.100 -0.018 0.000 1.315 12 Y CB -0.674 37.781 38.460 -0.008 0.000 1.021 12 Y HN 1.655 nan 8.280 nan 0.000 0.536 13 G N 1.017 109.884 108.800 0.113 0.000 2.596 13 G HA2 -0.453 3.507 3.960 -0.000 0.000 0.295 13 G HA3 -0.453 3.507 3.960 -0.000 0.000 0.295 13 G C 0.941 175.884 174.900 0.073 0.000 1.240 13 G CA 0.496 45.639 45.100 0.071 0.000 0.985 13 G HN 0.484 nan 8.290 nan 0.000 0.555 14 N N 1.575 120.304 118.700 0.048 0.000 2.370 14 N HA 0.021 4.761 4.740 -0.000 0.000 0.198 14 N C 0.074 175.597 175.510 0.022 0.000 1.156 14 N CA 0.168 53.236 53.050 0.030 0.000 0.839 14 N CB -0.302 38.196 38.487 0.019 0.000 0.989 14 N HN 0.408 nan 8.380 nan 0.000 0.468 15 N N 1.649 120.372 118.700 0.038 0.000 2.679 15 N HA 0.212 4.952 4.740 -0.000 0.000 0.302 15 N C -2.745 172.739 175.510 -0.043 0.000 1.941 15 N CA -0.717 52.337 53.050 0.008 0.000 0.875 15 N CB 1.494 39.996 38.487 0.026 0.000 1.278 15 N HN 0.278 nan 8.380 nan 0.000 0.490 16 P HA 0.233 nan 4.420 nan 0.000 0.271 16 P C -2.488 174.581 177.300 -0.386 0.000 1.218 16 P CA -0.733 62.146 63.100 -0.370 0.000 0.780 16 P CB 0.163 31.725 31.700 -0.229 0.000 0.901 17 P HA 0.048 nan 4.420 nan 0.000 0.275 17 P C -0.153 176.981 177.300 -0.277 0.000 1.228 17 P CA 0.088 62.968 63.100 -0.366 0.000 0.786 17 P CB 0.358 31.724 31.700 -0.556 0.000 0.927 18 H N 4.640 123.534 119.070 -0.293 0.000 2.819 18 H HA 0.091 4.647 4.556 -0.000 0.000 0.303 18 H C -1.495 173.534 175.328 -0.498 0.000 1.058 18 H CA -1.813 53.963 56.048 -0.452 0.000 1.471 18 H CB 0.800 30.210 29.762 -0.585 0.000 1.480 18 H HN 0.243 nan 8.280 nan 0.000 0.517 19 P HA -0.077 nan 4.420 nan 0.000 0.229 19 P C -0.411 176.735 177.300 -0.257 0.000 1.160 19 P CA 0.538 63.333 63.100 -0.509 0.000 0.777 19 P CB 0.247 31.079 31.700 -1.446 0.000 0.814 20 H N -1.911 117.177 119.070 0.030 0.000 2.592 20 H HA -0.141 4.415 4.556 -0.000 0.000 0.323 20 H C -0.250 175.120 175.328 0.070 0.000 1.117 20 H CA 0.362 56.406 56.048 -0.008 0.000 1.120 20 H CB -2.467 27.205 29.762 -0.150 0.000 1.561 20 H HN 0.385 nan 8.280 nan 0.000 0.409 21 W N 1.074 122.429 121.300 0.093 0.000 2.187 21 W HA 0.100 4.760 4.660 -0.000 0.000 0.348 21 W C -1.455 174.789 176.519 -0.458 0.000 1.282 21 W CA -1.701 55.452 57.345 -0.320 0.000 1.271 21 W CB -0.046 29.326 29.460 -0.147 0.000 1.170 21 W HN 0.165 nan 8.180 nan 0.000 0.583 22 P HA -0.038 nan 4.420 nan 0.000 0.263 22 P C 0.634 177.769 177.300 -0.274 0.000 1.175 22 P CA 1.791 64.565 63.100 -0.543 0.000 0.761 22 P CB 0.227 31.326 31.700 -1.001 0.000 0.794 23 G N 2.917 111.657 108.800 -0.100 0.000 2.168 23 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.257 23 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.257 23 G C 0.448 175.376 174.900 0.048 0.000 0.997 23 G CA 0.412 45.512 45.100 0.000 0.000 0.708 23 G HN 0.692 nan 8.290 nan 0.000 0.520 24 D N -1.508 118.926 120.400 0.057 0.000 2.701 24 D HA -0.041 4.599 4.640 -0.000 0.000 0.235 24 D C 0.980 177.371 176.300 0.151 0.000 1.155 24 D CA 1.824 55.892 54.000 0.113 0.000 0.649 24 D CB -1.178 39.672 40.800 0.084 0.000 1.050 24 D HN 1.789 nan 8.370 nan 0.000 0.425 25 A N 0.297 123.239 122.820 0.203 0.000 2.498 25 A HA 0.253 4.573 4.320 -0.000 0.000 0.239 25 A C 1.459 179.190 177.584 0.246 0.000 1.068 25 A CA 0.357 52.534 52.037 0.233 0.000 0.766 25 A CB 0.421 19.579 19.000 0.264 0.000 1.003 25 A HN 0.433 nan 8.150 nan 0.000 0.497 26 R N 0.460 121.010 120.500 0.083 0.000 2.275 26 R HA 0.320 4.660 4.340 -0.000 0.000 0.199 26 R C 0.108 176.406 176.300 -0.003 0.000 0.989 26 R CA 0.699 56.744 56.100 -0.092 0.000 1.016 26 R CB 0.008 29.979 30.300 -0.548 0.000 0.918 26 R HN 0.732 nan 8.270 nan 0.000 0.473 27 I N -0.775 119.856 120.570 0.102 0.000 2.787 27 I HA 0.352 4.522 4.170 -0.000 0.000 0.294 27 I C -1.853 174.178 176.117 -0.144 0.000 1.365 27 I CA -0.909 60.401 61.300 0.015 0.000 1.029 27 I CB 1.962 39.864 38.000 -0.164 0.000 1.313 27 I HN -0.111 nan 8.210 nan 0.000 0.431 28 A N 7.747 130.341 122.820 -0.376 0.000 2.304 28 A HA 0.803 5.122 4.320 -0.000 0.000 0.323 28 A C -1.403 175.914 177.584 -0.445 0.000 1.195 28 A CA -0.514 51.151 52.037 -0.620 0.000 0.826 28 A CB 0.967 19.191 19.000 -1.293 0.000 1.184 28 A HN 0.625 nan 8.150 nan 0.000 0.496 29 L N 2.001 122.948 121.223 -0.460 0.000 2.296 29 L HA 0.539 4.879 4.340 -0.000 0.000 0.286 29 L C 0.411 177.068 176.870 -0.355 0.000 1.023 29 L CA -0.446 54.164 54.840 -0.382 0.000 0.812 29 L CB 2.015 43.863 42.059 -0.352 0.000 1.223 29 L HN 0.655 nan 8.230 nan 0.000 0.421 30 S N 3.605 119.092 115.700 -0.356 0.000 2.601 30 S HA 0.522 4.992 4.470 -0.000 0.000 0.312 30 S C -0.637 173.802 174.600 -0.269 0.000 1.107 30 S CA -0.562 57.476 58.200 -0.269 0.000 1.129 30 S CB -0.030 63.016 63.200 -0.257 0.000 0.982 30 S HN 0.299 nan 8.310 nan 0.000 0.469 31 F N 3.580 123.491 119.950 -0.065 0.000 2.427 31 F HA 0.444 4.971 4.527 -0.000 0.000 0.352 31 F C 0.329 175.960 175.800 -0.281 0.000 1.100 31 F CA -0.410 57.547 58.000 -0.071 0.000 1.191 31 F CB 1.225 40.267 39.000 0.070 0.000 1.128 31 F HN 0.185 nan 8.300 nan 0.000 0.533 32 V N 5.427 125.244 119.914 -0.162 0.000 2.444 32 V HA 0.324 4.444 4.120 -0.000 0.000 0.294 32 V C -0.873 174.970 176.094 -0.418 0.000 1.022 32 V CA -0.769 61.258 62.300 -0.455 0.000 0.850 32 V CB 1.772 33.184 31.823 -0.685 0.000 0.992 32 V HN 0.476 nan 8.190 nan 0.000 0.426 33 L N 6.081 127.024 121.223 -0.467 0.000 2.262 33 L HA 0.527 4.867 4.340 -0.000 0.000 0.288 33 L C 0.190 176.882 176.870 -0.296 0.000 1.035 33 L CA 0.143 54.770 54.840 -0.355 0.000 0.820 33 L CB 0.943 42.781 42.059 -0.368 0.000 1.204 33 L HN 0.569 nan 8.230 nan 0.000 0.424 34 N N 4.186 122.707 118.700 -0.299 0.000 2.520 34 N HA 0.072 4.812 4.740 -0.000 0.000 0.273 34 N C -1.438 174.060 175.510 -0.020 0.000 1.155 34 N CA -0.008 52.955 53.050 -0.145 0.000 0.967 34 N CB 0.991 39.306 38.487 -0.285 0.000 1.092 34 N HN 0.537 nan 8.380 nan 0.000 0.457 35 Y N 1.382 121.662 120.300 -0.033 0.000 2.426 35 Y HA 0.212 4.762 4.550 -0.000 0.000 0.325 35 Y C 0.247 176.110 175.900 -0.062 0.000 0.989 35 Y CA -0.303 57.751 58.100 -0.076 0.000 1.284 35 Y CB 0.663 39.067 38.460 -0.092 0.000 1.104 35 Y HN 0.581 nan 8.280 nan 0.000 0.481 36 E N 1.911 121.762 120.200 -0.582 0.000 2.508 36 E HA 0.072 4.422 4.350 -0.000 0.000 0.217 36 E C -0.497 175.854 176.600 -0.416 0.000 0.896 36 E CA -0.045 56.054 56.400 -0.502 0.000 1.118 36 E CB 0.654 29.862 29.700 -0.819 0.000 1.133 36 E HN 0.544 nan 8.360 nan 0.000 0.526 37 E N 0.532 120.405 120.200 -0.546 0.000 2.351 37 E HA 0.271 4.621 4.350 -0.000 0.000 0.266 37 E C 0.817 177.307 176.600 -0.184 0.000 1.031 37 E CA 1.036 57.302 56.400 -0.224 0.000 0.911 37 E CB 0.648 30.193 29.700 -0.258 0.000 0.986 37 E HN 0.327 nan 8.360 nan 0.000 0.446 38 G N 2.186 110.995 108.800 0.015 0.000 2.213 38 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.226 38 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.226 38 G C 0.858 175.625 174.900 -0.222 0.000 0.992 38 G CA -0.040 45.054 45.100 -0.010 0.000 0.632 38 G HN 0.762 nan 8.290 nan 0.000 0.511 39 G N 0.290 109.014 108.800 -0.126 0.000 3.228 39 G HA2 0.458 4.418 3.960 -0.000 0.000 0.245 39 G HA3 0.458 4.418 3.960 -0.000 0.000 0.245 39 G C 0.640 175.598 174.900 0.096 0.000 1.051 39 G CA 1.013 46.020 45.100 -0.153 0.000 0.809 39 G HN 0.790 nan 8.290 nan 0.000 0.531 40 E N 0.916 121.255 120.200 0.232 0.000 2.605 40 E HA 0.194 4.544 4.350 -0.000 0.000 0.255 40 E C -0.502 176.229 176.600 0.218 0.000 1.369 40 E CA -0.506 56.088 56.400 0.324 0.000 1.017 40 E CB 0.698 30.458 29.700 0.100 0.000 1.086 40 E HN 0.008 nan 8.360 nan 0.000 0.605 41 R N -0.817 119.733 120.500 0.084 0.000 2.489 41 R HA 0.264 4.604 4.340 -0.000 0.000 0.287 41 R C -0.517 175.715 176.300 -0.114 0.000 1.053 41 R CA 0.079 56.176 56.100 -0.006 0.000 1.036 41 R CB 0.159 30.436 30.300 -0.039 0.000 0.966 41 R HN 0.516 nan 8.270 nan 0.000 0.432 42 C N 2.824 122.022 119.300 -0.171 0.000 3.199 42 C HA 0.064 4.524 4.460 -0.000 0.000 0.392 42 C C 1.525 176.386 174.990 -0.215 0.000 1.050 42 C CA -0.744 58.082 59.018 -0.320 0.000 1.222 42 C CB 0.866 28.122 27.740 -0.807 0.000 1.595 42 C HN 0.829 nan 8.230 nan 0.000 0.560 43 V N 3.561 123.393 119.914 -0.137 0.000 2.568 43 V HA -0.126 3.994 4.120 -0.000 0.000 0.253 43 V C 1.719 177.778 176.094 -0.057 0.000 1.072 43 V CA 2.153 64.411 62.300 -0.071 0.000 1.084 43 V CB -0.918 30.878 31.823 -0.045 0.000 0.676 43 V HN 0.843 nan 8.190 nan 0.000 0.469 44 L N -0.111 121.043 121.223 -0.115 0.000 2.362 44 L HA -0.017 4.323 4.340 -0.000 0.000 0.219 44 L C 2.290 179.225 176.870 0.109 0.000 1.134 44 L CA 1.502 56.321 54.840 -0.034 0.000 0.807 44 L CB -0.841 41.183 42.059 -0.058 0.000 0.927 44 L HN 0.482 nan 8.230 nan 0.000 0.447 45 H N -0.930 118.135 119.070 -0.008 0.000 2.586 45 H HA 0.199 4.755 4.556 -0.000 0.000 0.273 45 H C 1.499 176.824 175.328 -0.005 0.000 0.997 45 H CA 0.192 56.231 56.048 -0.016 0.000 1.177 45 H CB 0.610 30.348 29.762 -0.041 0.000 1.471 45 H HN 0.387 nan 8.280 nan 0.000 0.538 46 G N 1.228 110.089 108.800 0.102 0.000 2.157 46 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.248 46 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.248 46 G C -0.215 174.712 174.900 0.045 0.000 0.979 46 G CA 0.063 45.204 45.100 0.068 0.000 0.650 46 G HN 0.345 nan 8.290 nan 0.000 0.529 47 D N -0.050 120.368 120.400 0.029 0.000 2.354 47 D HA 0.344 4.984 4.640 -0.000 0.000 0.247 47 D C 1.610 177.902 176.300 -0.014 0.000 1.138 47 D CA 0.322 54.324 54.000 0.003 0.000 0.958 47 D CB 0.704 41.497 40.800 -0.011 0.000 1.144 47 D HN 0.511 nan 8.370 nan 0.000 0.458 48 K N -0.666 119.720 120.400 -0.022 0.000 2.400 48 K HA 0.003 4.323 4.320 -0.000 0.000 0.194 48 K C 0.421 177.002 176.600 -0.032 0.000 1.033 48 K CA 0.495 56.766 56.287 -0.026 0.000 1.021 48 K CB 0.321 32.803 32.500 -0.030 0.000 0.808 48 K HN 0.548 nan 8.250 nan 0.000 0.505 49 E N 0.619 120.797 120.200 -0.037 0.000 2.433 49 E HA 0.214 4.564 4.350 -0.000 0.000 0.278 49 E C -1.177 175.399 176.600 -0.039 0.000 0.976 49 E CA -1.124 55.255 56.400 -0.036 0.000 0.793 49 E CB 1.307 30.985 29.700 -0.035 0.000 1.311 49 E HN 0.099 nan 8.360 nan 0.000 0.460 50 S N 0.470 116.157 115.700 -0.022 0.000 2.614 50 S HA 0.210 4.680 4.470 -0.000 0.000 0.265 50 S C 0.275 174.871 174.600 -0.006 0.000 1.303 50 S CA -0.663 57.529 58.200 -0.014 0.000 1.000 50 S CB 1.089 64.324 63.200 0.058 0.000 0.935 50 S HN 0.607 nan 8.310 nan 0.000 0.551 51 E N -0.154 120.025 120.200 -0.035 0.000 2.390 51 E HA 0.533 4.883 4.350 -0.000 0.000 0.261 51 E C 0.292 176.939 176.600 0.078 0.000 1.076 51 E CA 0.295 56.687 56.400 -0.014 0.000 0.905 51 E CB 1.018 30.615 29.700 -0.171 0.000 0.984 51 E HN 0.776 nan 8.360 nan 0.000 0.427 52 A N 3.729 126.639 122.820 0.149 0.000 2.474 52 A HA 0.195 4.514 4.320 -0.000 0.000 0.221 52 A C -0.312 177.460 177.584 0.313 0.000 1.298 52 A CA -0.337 51.817 52.037 0.194 0.000 1.008 52 A CB 0.155 19.238 19.000 0.138 0.000 1.217 52 A HN 0.454 nan 8.150 nan 0.000 0.553 53 F N 1.077 121.141 119.950 0.190 0.000 2.379 53 F HA 0.563 5.090 4.527 -0.000 0.000 0.332 53 F C 0.619 176.642 175.800 0.372 0.000 1.096 53 F CA -1.395 56.753 58.000 0.246 0.000 1.105 53 F CB 0.649 39.778 39.000 0.215 0.000 1.189 53 F HN 0.130 nan 8.300 nan 0.000 0.515 54 L N 4.136 125.277 121.223 -0.136 0.000 3.755 54 L HA -0.257 4.083 4.340 -0.000 0.000 0.587 54 L C -0.331 176.479 176.870 -0.100 0.000 1.235 54 L CA 0.740 55.432 54.840 -0.246 0.000 0.876 54 L CB -2.084 39.732 42.059 -0.404 0.000 1.431 54 L HN 0.718 nan 8.230 nan 0.000 0.840 55 S N -2.174 113.502 115.700 -0.040 0.000 2.656 55 S HA 0.736 5.206 4.470 -0.000 0.000 0.273 55 S C -0.254 174.316 174.600 -0.051 0.000 1.168 55 S CA -1.252 56.917 58.200 -0.052 0.000 0.817 55 S CB 2.574 65.826 63.200 0.086 0.000 1.146 55 S HN 0.225 nan 8.310 nan 0.000 0.475 59 A N 0.562 123.413 122.820 0.052 0.000 2.589 59 A HA 0.907 5.226 4.320 -0.000 0.000 0.283 59 A C 0.975 178.602 177.584 0.072 0.000 1.187 59 A CA 0.487 52.557 52.037 0.054 0.000 0.957 59 A CB 0.012 19.035 19.000 0.038 0.000 1.175 59 A HN 1.612 nan 8.150 nan 0.000 0.532 60 A N 0.233 123.111 122.820 0.097 0.000 2.483 60 A HA 0.528 4.848 4.320 -0.000 0.000 0.238 60 A C 0.137 177.788 177.584 0.112 0.000 1.070 60 A CA 0.296 52.411 52.037 0.129 0.000 0.770 60 A CB 0.213 19.310 19.000 0.162 0.000 1.008 60 A HN 0.401 nan 8.150 nan 0.000 0.497 61 Q N 0.389 120.249 119.800 0.100 0.000 2.387 61 Q HA 0.485 4.825 4.340 -0.000 0.000 0.273 61 Q C -2.666 173.372 176.000 0.063 0.000 1.089 61 Q CA -1.921 53.919 55.803 0.063 0.000 0.824 61 Q CB 1.385 30.139 28.738 0.027 0.000 1.367 61 Q HN 0.481 nan 8.270 nan 0.000 0.443 62 P HA 0.170 nan 4.420 nan 0.000 0.271 62 P C -0.664 176.633 177.300 -0.005 0.000 1.216 62 P CA 0.046 63.161 63.100 0.025 0.000 0.776 62 P CB 0.439 32.136 31.700 -0.005 0.000 0.881 63 L N 3.163 124.378 121.223 -0.013 0.000 2.282 63 L HA 0.283 4.623 4.340 -0.000 0.000 0.288 63 L C 0.579 177.426 176.870 -0.038 0.000 1.033 63 L CA -0.965 53.845 54.840 -0.050 0.000 0.807 63 L CB 0.963 42.964 42.059 -0.097 0.000 1.209 63 L HN 0.211 nan 8.230 nan 0.000 0.423 64 Q N 2.415 122.191 119.800 -0.040 0.000 2.293 64 Q HA 0.189 4.529 4.340 -0.000 0.000 0.263 64 Q C 1.142 177.122 176.000 -0.033 0.000 1.002 64 Q CA 0.576 56.358 55.803 -0.036 0.000 0.910 64 Q CB 1.125 29.842 28.738 -0.035 0.000 1.185 64 Q HN 0.929 nan 8.270 nan 0.000 0.401 65 G N 1.520 110.302 108.800 -0.030 0.000 2.166 65 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.260 65 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.260 65 G C 0.197 175.082 174.900 -0.025 0.000 0.986 65 G CA 0.580 45.664 45.100 -0.026 0.000 0.683 65 G HN 0.711 nan 8.290 nan 0.000 0.527 66 V N -4.338 115.559 119.914 -0.028 0.000 3.141 66 V HA 0.885 5.005 4.120 -0.000 0.000 0.312 66 V C 0.213 176.296 176.094 -0.018 0.000 1.157 66 V CA -1.950 60.335 62.300 -0.024 0.000 1.041 66 V CB 1.556 33.360 31.823 -0.031 0.000 1.071 66 V HN 0.297 nan 8.190 nan 0.000 0.441 67 R N 0.688 121.184 120.500 -0.007 0.000 2.410 67 R HA 0.511 4.851 4.340 -0.000 0.000 0.288 67 R C -0.338 176.004 176.300 0.070 0.000 1.051 67 R CA -0.387 55.721 56.100 0.013 0.000 1.021 67 R CB 0.889 31.192 30.300 0.004 0.000 1.032 67 R HN 0.962 nan 8.270 nan 0.000 0.481 73 S N 1.055 116.790 115.700 0.058 0.000 2.368 73 S HA -0.035 4.435 4.470 -0.000 0.000 0.225 73 S C 1.984 176.646 174.600 0.104 0.000 1.030 73 S CA 1.088 59.332 58.200 0.075 0.000 0.999 73 S CB -0.082 63.145 63.200 0.045 0.000 0.844 73 S HN 0.165 nan 8.310 nan 0.000 0.459 74 L N -0.368 120.908 121.223 0.090 0.000 2.083 74 L HA -0.095 4.245 4.340 -0.000 0.000 0.209 74 L C 2.219 179.136 176.870 0.078 0.000 1.083 74 L CA 1.303 56.182 54.840 0.065 0.000 0.752 74 L CB -0.564 41.510 42.059 0.024 0.000 0.899 74 L HN 0.347 nan 8.230 nan 0.000 0.433 75 Y N 0.457 120.760 120.300 0.004 0.000 2.200 75 Y HA -0.238 4.312 4.550 -0.000 0.000 0.290 75 Y C 2.561 178.471 175.900 0.016 0.000 1.137 75 Y CA 1.363 59.459 58.100 -0.007 0.000 1.163 75 Y CB -0.303 38.147 38.460 -0.016 0.000 0.988 75 Y HN 0.191 nan 8.280 nan 0.000 0.518 76 E N -1.270 119.036 120.200 0.177 0.000 2.160 76 E HA -0.293 4.056 4.350 -0.000 0.000 0.195 76 E C 1.761 178.422 176.600 0.102 0.000 0.991 76 E CA 1.348 57.821 56.400 0.122 0.000 0.810 76 E CB -0.430 29.338 29.700 0.113 0.000 0.742 76 E HN 0.555 nan 8.360 nan 0.000 0.466 77 Y N 0.946 121.249 120.300 0.005 0.000 2.151 77 Y HA -0.231 4.319 4.550 -0.000 0.000 0.284 77 Y C 2.311 178.201 175.900 -0.016 0.000 1.166 77 Y CA 1.885 59.980 58.100 -0.009 0.000 1.163 77 Y CB -0.589 37.846 38.460 -0.042 0.000 0.974 77 Y HN 0.017 nan 8.280 nan 0.000 0.511 78 G N -1.194 107.622 108.800 0.026 0.000 2.418 78 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.217 78 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.217 78 G C 1.793 176.656 174.900 -0.061 0.000 1.158 78 G CA 1.276 46.342 45.100 -0.057 0.000 0.771 78 G HN 0.526 nan 8.290 nan 0.000 0.545 79 S N 0.091 115.783 115.700 -0.014 0.000 2.425 79 S HA 0.092 4.562 4.470 -0.000 0.000 0.225 79 S C 2.220 176.873 174.600 0.088 0.000 1.024 79 S CA 0.600 58.855 58.200 0.092 0.000 0.951 79 S CB -0.106 63.165 63.200 0.118 0.000 0.796 79 S HN 0.407 nan 8.310 nan 0.000 0.498 80 R N 1.000 121.524 120.500 0.039 0.000 2.075 80 R HA 0.320 4.660 4.340 -0.000 0.000 0.226 80 R C 2.286 178.641 176.300 0.092 0.000 1.114 80 R CA 1.260 57.406 56.100 0.076 0.000 0.972 80 R CB -0.235 30.073 30.300 0.014 0.000 0.869 80 R HN 0.549 nan 8.270 nan 0.000 0.437 81 A N -0.698 122.026 122.820 -0.159 0.000 1.917 81 A HA 0.254 4.574 4.320 -0.000 0.000 0.200 81 A C 2.078 179.530 177.584 -0.220 0.000 1.671 81 A CA 0.460 52.358 52.037 -0.233 0.000 1.034 81 A CB -0.569 18.075 19.000 -0.594 0.000 1.057 81 A HN 0.317 nan 8.150 nan 0.000 0.507 82 G N -0.128 108.433 108.800 -0.398 0.000 2.418 82 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.217 82 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.217 82 G C 1.591 176.450 174.900 -0.068 0.000 1.158 82 G CA 1.458 46.471 45.100 -0.145 0.000 0.771 82 G HN 0.626 nan 8.290 nan 0.000 0.545 83 V N -0.114 119.721 119.914 -0.132 0.000 2.332 83 V HA -0.151 3.969 4.120 -0.000 0.000 0.248 83 V C 2.406 178.346 176.094 -0.257 0.000 1.055 83 V CA 2.168 64.331 62.300 -0.229 0.000 1.038 83 V CB -0.395 31.217 31.823 -0.351 0.000 0.651 83 V HN 0.620 nan 8.190 nan 0.000 0.450 84 W N 0.137 121.416 121.300 -0.035 0.000 2.381 84 W HA -0.081 4.579 4.660 -0.000 0.000 0.301 84 W C 2.722 179.233 176.519 -0.014 0.000 1.205 84 W CA 1.499 58.826 57.345 -0.029 0.000 1.285 84 W CB -0.428 29.005 29.460 -0.045 0.000 1.133 84 W HN 0.112 nan 8.180 nan 0.000 0.521 85 R N 0.802 121.408 120.500 0.177 0.000 2.091 85 R HA -0.194 4.145 4.340 -0.000 0.000 0.238 85 R C 1.915 178.273 176.300 0.097 0.000 1.136 85 R CA 1.844 58.008 56.100 0.108 0.000 0.959 85 R CB -0.660 29.682 30.300 0.070 0.000 0.856 85 R HN 0.247 nan 8.270 nan 0.000 0.437 86 L N 0.320 121.598 121.223 0.092 0.000 2.072 86 L HA -0.125 4.215 4.340 -0.000 0.000 0.205 86 L C 2.434 179.430 176.870 0.209 0.000 1.079 86 L CA 0.849 55.779 54.840 0.149 0.000 0.752 86 L CB -0.358 41.774 42.059 0.123 0.000 0.906 86 L HN 0.248 nan 8.230 nan 0.000 0.436 87 L N -0.172 121.117 121.223 0.110 0.000 2.042 87 L HA -0.240 4.099 4.340 -0.000 0.000 0.210 87 L C 2.641 179.626 176.870 0.191 0.000 1.076 87 L CA 1.460 56.385 54.840 0.143 0.000 0.749 87 L CB -0.517 41.591 42.059 0.081 0.000 0.893 87 L HN 0.233 nan 8.230 nan 0.000 0.432 88 K N -0.172 120.325 120.400 0.161 0.000 2.063 88 K HA -0.227 4.093 4.320 -0.000 0.000 0.208 88 K C 2.028 178.656 176.600 0.047 0.000 1.048 88 K CA 1.337 57.688 56.287 0.106 0.000 0.928 88 K CB -0.333 32.220 32.500 0.088 0.000 0.713 88 K HN 0.091 nan 8.250 nan 0.000 0.442 89 L N 0.441 121.677 121.223 0.021 0.000 1.989 89 L HA -0.144 4.196 4.340 -0.000 0.000 0.211 89 L C 1.896 178.625 176.870 -0.235 0.000 1.071 89 L CA 1.755 56.516 54.840 -0.131 0.000 0.749 89 L CB -0.499 41.444 42.059 -0.192 0.000 0.890 89 L HN 0.035 nan 8.230 nan 0.000 0.431 90 F N -0.003 119.904 119.950 -0.071 0.000 2.234 90 F HA -0.118 4.409 4.527 -0.000 0.000 0.299 90 F C 2.547 178.328 175.800 -0.032 0.000 1.087 90 F CA 1.658 59.605 58.000 -0.088 0.000 1.340 90 F CB -0.406 38.531 39.000 -0.105 0.000 1.031 90 F HN 0.125 nan 8.300 nan 0.000 0.500 91 K N 0.757 121.244 120.400 0.145 0.000 2.031 91 K HA -0.192 4.128 4.320 -0.000 0.000 0.205 91 K C 2.402 178.995 176.600 -0.012 0.000 1.049 91 K CA 1.198 57.526 56.287 0.070 0.000 0.939 91 K CB -0.141 32.402 32.500 0.072 0.000 0.717 91 K HN 0.098 nan 8.250 nan 0.000 0.438 92 R N 0.319 120.795 120.500 -0.039 0.000 2.091 92 R HA -0.099 4.241 4.340 -0.000 0.000 0.238 92 R C 1.768 177.996 176.300 -0.121 0.000 1.136 92 R CA 1.469 57.523 56.100 -0.076 0.000 0.959 92 R CB 0.020 30.270 30.300 -0.083 0.000 0.856 92 R HN 0.077 nan 8.270 nan 0.000 0.437 93 R N 0.387 120.777 120.500 -0.183 0.000 2.310 93 R HA 0.065 4.405 4.340 -0.000 0.000 0.202 93 R C 0.233 176.389 176.300 -0.240 0.000 0.933 93 R CA 0.039 55.988 56.100 -0.251 0.000 1.054 93 R CB -0.462 29.606 30.300 -0.388 0.000 0.985 93 R HN 0.334 nan 8.270 nan 0.000 0.489 94 N N 0.531 119.143 118.700 -0.146 0.000 2.740 94 N HA -0.151 4.589 4.740 -0.000 0.000 0.248 94 N C -1.291 174.137 175.510 -0.137 0.000 1.062 94 N CA 0.574 53.560 53.050 -0.105 0.000 0.704 94 N CB -0.862 37.562 38.487 -0.104 0.000 0.968 94 N HN -0.065 nan 8.380 nan 0.000 0.547 95 V N 1.776 121.639 119.914 -0.085 0.000 2.417 95 V HA 0.466 4.586 4.120 -0.000 0.000 0.291 95 V C -1.766 174.451 176.094 0.204 0.000 1.024 95 V CA -1.205 61.067 62.300 -0.047 0.000 0.861 95 V CB 2.116 33.824 31.823 -0.193 0.000 0.985 95 V HN 0.039 nan 8.190 nan 0.000 0.436 96 P HA 0.386 nan 4.420 nan 0.000 0.277 96 P C -1.049 176.300 177.300 0.082 0.000 1.240 96 P CA -0.286 62.938 63.100 0.207 0.000 0.798 96 P CB 1.399 33.168 31.700 0.115 0.000 0.979 97 L N 1.061 122.279 121.223 -0.010 0.000 2.333 97 L HA 0.449 4.789 4.340 -0.000 0.000 0.269 97 L C 0.560 177.324 176.870 -0.176 0.000 1.010 97 L CA -0.558 54.060 54.840 -0.370 0.000 0.818 97 L CB 2.008 43.495 42.059 -0.954 0.000 1.306 97 L HN 0.254 nan 8.230 nan 0.000 0.430 98 T N 1.683 116.108 114.554 -0.216 0.000 2.767 98 T HA 0.392 4.742 4.350 -0.000 0.000 0.284 98 T C -0.289 174.252 174.700 -0.264 0.000 0.973 98 T CA -0.335 61.673 62.100 -0.153 0.000 0.996 98 T CB 1.343 70.142 68.868 -0.114 0.000 0.927 98 T HN 0.153 nan 8.240 nan 0.000 0.456 99 V N 5.120 124.959 119.914 -0.124 0.000 2.383 99 V HA 0.332 4.452 4.120 -0.000 0.000 0.275 99 V C -0.407 175.744 176.094 0.095 0.000 1.036 99 V CA -0.795 61.437 62.300 -0.114 0.000 0.889 99 V CB 0.478 32.254 31.823 -0.080 0.000 0.985 99 V HN 0.718 nan 8.190 nan 0.000 0.459 100 F N 4.152 124.012 119.950 -0.150 0.000 2.462 100 F HA 0.512 5.039 4.527 -0.000 0.000 0.354 100 F C 0.824 176.657 175.800 0.056 0.000 1.192 100 F CA -1.260 56.647 58.000 -0.155 0.000 1.173 100 F CB 0.306 39.032 39.000 -0.456 0.000 1.402 100 F HN 0.521 nan 8.300 nan 0.000 0.595 101 A N 3.993 126.962 122.820 0.250 0.000 2.252 101 A HA 0.573 4.893 4.320 -0.000 0.000 0.309 101 A C -0.265 177.425 177.584 0.176 0.000 1.285 101 A CA -0.559 51.611 52.037 0.222 0.000 0.900 101 A CB 0.260 19.345 19.000 0.143 0.000 1.157 101 A HN 0.354 nan 8.150 nan 0.000 0.536 102 V N 3.225 123.225 119.914 0.144 0.000 2.521 102 V HA 0.338 4.458 4.120 -0.000 0.000 0.286 102 V C 1.268 177.398 176.094 0.059 0.000 1.034 102 V CA 0.254 62.570 62.300 0.026 0.000 1.045 102 V CB 0.242 32.025 31.823 -0.067 0.000 0.974 102 V HN 1.108 nan 8.190 nan 0.000 0.480 106 A N 0.208 123.154 122.820 0.211 0.000 1.883 106 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 106 A C 2.037 179.680 177.584 0.099 0.000 1.186 106 A CA 2.240 54.372 52.037 0.157 0.000 0.624 106 A CB -0.731 18.334 19.000 0.108 0.000 0.822 106 A HN 0.647 nan 8.150 nan 0.000 0.444 107 Q N -0.577 119.275 119.800 0.087 0.000 2.152 107 Q HA -0.202 4.138 4.340 -0.000 0.000 0.206 107 Q C 2.077 178.116 176.000 0.065 0.000 0.985 107 Q CA 1.684 57.530 55.803 0.071 0.000 0.863 107 Q CB -0.083 28.699 28.738 0.074 0.000 0.904 107 Q HN 0.665 nan 8.270 nan 0.000 0.422 108 R N -0.364 120.178 120.500 0.070 0.000 2.275 108 R HA 0.038 4.378 4.340 -0.000 0.000 0.199 108 R C 0.359 176.719 176.300 0.100 0.000 0.989 108 R CA 0.350 56.493 56.100 0.072 0.000 1.016 108 R CB 0.229 30.560 30.300 0.051 0.000 0.918 108 R HN 0.045 nan 8.270 nan 0.000 0.473 109 N N 0.151 118.919 118.700 0.112 0.000 2.711 109 N HA 0.114 4.854 4.740 -0.000 0.000 0.263 109 N C -2.181 173.347 175.510 0.029 0.000 1.667 109 N CA -1.758 51.349 53.050 0.095 0.000 0.785 109 N CB 1.064 39.639 38.487 0.147 0.000 1.231 109 N HN -0.138 nan 8.380 nan 0.000 0.503 110 P HA -0.105 nan 4.420 nan 0.000 0.220 110 P C 0.702 178.015 177.300 0.022 0.000 1.148 110 P CA 1.084 64.197 63.100 0.022 0.000 0.803 110 P CB 0.674 32.396 31.700 0.037 0.000 0.782 111 E N -0.206 120.032 120.200 0.064 0.000 2.110 111 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 111 E C 2.102 178.779 176.600 0.129 0.000 0.988 111 E CA 0.767 57.239 56.400 0.121 0.000 0.804 111 E CB -0.636 29.176 29.700 0.187 0.000 0.745 111 E HN 0.058 nan 8.360 nan 0.000 0.458 112 V N 1.406 121.318 119.914 -0.004 0.000 2.548 112 V HA -0.182 3.938 4.120 -0.000 0.000 0.249 112 V C 1.963 177.878 176.094 -0.299 0.000 1.055 112 V CA 0.981 63.091 62.300 -0.315 0.000 1.065 112 V CB -0.192 31.201 31.823 -0.716 0.000 0.681 112 V HN 0.225 nan 8.190 nan 0.000 0.462 113 I N 0.303 120.735 120.570 -0.229 0.000 2.179 113 I HA -0.212 3.958 4.170 -0.000 0.000 0.242 113 I C 2.637 178.711 176.117 -0.071 0.000 1.088 113 I CA 1.721 62.924 61.300 -0.161 0.000 1.357 113 I CB -1.501 36.440 38.000 -0.098 0.000 1.051 113 I HN 0.360 nan 8.210 nan 0.000 0.409 114 R N 0.838 121.324 120.500 -0.024 0.000 2.083 114 R HA -0.067 4.273 4.340 -0.000 0.000 0.237 114 R C 1.421 177.735 176.300 0.022 0.000 1.137 114 R CA 1.214 57.321 56.100 0.012 0.000 0.951 114 R CB -0.506 29.817 30.300 0.037 0.000 0.851 114 R HN 0.372 nan 8.270 nan 0.000 0.434 118 A N 0.234 123.038 122.820 -0.026 0.000 1.948 118 A HA -0.251 4.069 4.320 -0.000 0.000 0.220 118 A C 1.486 179.024 177.584 -0.076 0.000 1.177 118 A CA 2.574 54.593 52.037 -0.030 0.000 0.636 118 A CB -0.464 18.536 19.000 -0.000 0.000 0.815 118 A HN 0.596 nan 8.150 nan 0.000 0.449 119 D N -1.586 118.731 120.400 -0.139 0.000 2.349 119 D HA 0.277 4.917 4.640 -0.000 0.000 0.224 119 D C 1.367 177.387 176.300 -0.468 0.000 1.029 119 D CA 1.122 54.950 54.000 -0.286 0.000 0.879 119 D CB 0.005 40.612 40.800 -0.322 0.000 0.906 119 D HN 0.618 nan 8.370 nan 0.000 0.528 120 G N 0.470 109.090 108.800 -0.300 0.000 2.141 120 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.242 120 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.242 120 G C 0.038 174.843 174.900 -0.159 0.000 0.982 120 G CA -0.144 44.840 45.100 -0.193 0.000 0.662 120 G HN 0.482 nan 8.290 nan 0.000 0.527 121 H N 0.497 119.554 119.070 -0.022 0.000 2.707 121 H HA 0.446 5.002 4.556 -0.000 0.000 0.359 121 H C 0.652 175.970 175.328 -0.017 0.000 1.113 121 H CA 0.168 56.191 56.048 -0.042 0.000 1.422 121 H CB 0.886 30.596 29.762 -0.088 0.000 1.443 121 H HN 0.401 nan 8.280 nan 0.000 0.591 122 E N 2.808 123.085 120.200 0.129 0.000 2.360 122 E HA 0.034 4.384 4.350 -0.000 0.000 0.269 122 E C -0.603 176.057 176.600 0.101 0.000 1.022 122 E CA -0.616 55.849 56.400 0.109 0.000 0.887 122 E CB 0.493 30.267 29.700 0.123 0.000 0.990 122 E HN 0.374 nan 8.360 nan 0.000 0.426 123 I N 5.633 126.264 120.570 0.102 0.000 2.306 123 I HA 0.116 4.286 4.170 -0.000 0.000 0.288 123 I C 0.236 176.432 176.117 0.132 0.000 1.036 123 I CA -0.574 60.784 61.300 0.096 0.000 1.221 123 I CB -0.040 38.002 38.000 0.069 0.000 1.385 123 I HN 0.543 nan 8.210 nan 0.000 0.472 124 C N 5.177 124.574 119.300 0.161 0.000 2.370 124 C HA 0.527 4.987 4.460 -0.000 0.000 0.354 124 C C 1.045 176.060 174.990 0.042 0.000 1.218 124 C CA -0.245 58.864 59.018 0.151 0.000 2.154 124 C CB 1.238 29.148 27.740 0.283 0.000 2.391 124 C HN 0.860 nan 8.230 nan 0.000 0.540 125 S N 2.189 117.856 115.700 -0.055 0.000 2.531 125 S HA 0.170 4.640 4.470 -0.000 0.000 0.279 125 S C 0.335 174.590 174.600 -0.576 0.000 1.305 125 S CA 0.167 58.222 58.200 -0.241 0.000 1.058 125 S CB 0.069 63.137 63.200 -0.221 0.000 0.899 125 S HN 0.954 nan 8.310 nan 0.000 0.493 126 H N 3.458 122.225 119.070 -0.505 0.000 2.469 126 H HA 0.416 4.972 4.556 -0.000 0.000 0.286 126 H C 0.743 175.797 175.328 -0.457 0.000 1.106 126 H CA 0.519 56.282 56.048 -0.476 0.000 1.055 126 H CB -0.381 29.336 29.762 -0.074 0.000 1.618 126 H HN 1.047 nan 8.280 nan 0.000 0.559 127 G N 0.275 108.679 108.800 -0.661 0.000 2.712 127 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.683 127 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.683 127 G C 0.120 175.046 174.900 0.044 0.000 1.320 127 G CA -0.058 44.850 45.100 -0.320 0.000 0.847 127 G HN 0.303 nan 8.290 nan 0.000 0.553 128 Y N 1.281 121.644 120.300 0.105 0.000 2.243 128 Y HA 0.291 4.840 4.550 -0.000 0.000 0.293 128 Y C 1.607 177.531 175.900 0.040 0.000 1.124 128 Y CA 1.999 60.130 58.100 0.051 0.000 1.159 128 Y CB 0.180 38.621 38.460 -0.031 0.000 1.008 128 Y HN 0.557 nan 8.280 nan 0.000 0.527 129 R N -1.084 119.386 120.500 -0.050 0.000 2.803 129 R HA 0.105 4.445 4.340 -0.000 0.000 0.276 129 R C -1.765 174.611 176.300 0.127 0.000 0.978 129 R CA -0.859 55.173 56.100 -0.113 0.000 0.939 129 R CB 0.307 30.557 30.300 -0.083 0.000 1.179 129 R HN 0.313 nan 8.270 nan 0.000 0.472 130 W N 5.400 126.643 121.300 -0.095 0.000 2.120 130 W HA 0.410 5.070 4.660 -0.000 0.000 0.371 130 W C -0.358 176.162 176.519 0.002 0.000 0.865 130 W CA -0.515 56.796 57.345 -0.057 0.000 1.529 130 W CB -0.213 29.208 29.460 -0.065 0.000 1.623 130 W HN 0.521 nan 8.180 nan 0.000 0.325 131 I N 0.044 120.460 120.570 -0.257 0.000 3.191 131 I HA 0.491 4.661 4.170 -0.000 0.000 0.313 131 I C -0.488 175.394 176.117 -0.393 0.000 1.193 131 I CA -1.243 59.839 61.300 -0.364 0.000 0.968 131 I CB 1.867 39.686 38.000 -0.302 0.000 1.262 131 I HN -0.196 nan 8.210 nan 0.000 0.456 132 D N 1.454 121.625 120.400 -0.381 0.000 2.348 132 D HA 0.183 4.823 4.640 -0.000 0.000 0.253 132 D C -0.324 175.787 176.300 -0.314 0.000 1.161 132 D CA 0.432 54.264 54.000 -0.279 0.000 0.876 132 D CB 0.671 41.326 40.800 -0.242 0.000 1.160 132 D HN 0.545 nan 8.370 nan 0.000 0.459 133 Y N 1.769 121.996 120.300 -0.122 0.000 2.457 133 Y HA -0.011 4.539 4.550 -0.000 0.000 0.263 133 Y C 2.023 177.839 175.900 -0.141 0.000 1.164 133 Y CA -0.153 57.891 58.100 -0.093 0.000 1.274 133 Y CB 0.302 38.730 38.460 -0.052 0.000 1.097 133 Y HN 0.403 nan 8.280 nan 0.000 0.523 134 Q N 0.312 120.034 119.800 -0.131 0.000 2.096 134 Q HA -0.189 4.151 4.340 -0.000 0.000 0.208 134 Q C -0.411 175.321 176.000 -0.446 0.000 0.993 134 Q CA 1.863 57.442 55.803 -0.372 0.000 0.862 134 Q CB -0.196 28.154 28.738 -0.647 0.000 0.915 134 Q HN 0.434 nan 8.270 nan 0.000 0.416 138 E N 2.289 122.482 120.200 -0.011 0.000 2.058 138 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 138 E C 1.737 178.322 176.600 -0.026 0.000 0.997 138 E CA 1.724 58.110 56.400 -0.023 0.000 0.801 138 E CB -0.048 29.635 29.700 -0.028 0.000 0.746 138 E HN 0.491 nan 8.360 nan 0.000 0.450 139 A N 0.546 123.355 122.820 -0.019 0.000 1.933 139 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 139 A C 2.061 179.640 177.584 -0.008 0.000 1.175 139 A CA 1.657 53.685 52.037 -0.014 0.000 0.628 139 A CB -0.489 18.506 19.000 -0.008 0.000 0.814 139 A HN 0.354 nan 8.150 nan 0.000 0.444 140 Q N -0.980 118.808 119.800 -0.019 0.000 2.079 140 Q HA -0.192 4.148 4.340 -0.000 0.000 0.200 140 Q C 2.127 178.082 176.000 -0.075 0.000 0.974 140 Q CA 1.523 57.300 55.803 -0.042 0.000 0.840 140 Q CB -0.156 28.534 28.738 -0.079 0.000 0.898 140 Q HN 0.856 nan 8.270 nan 0.000 0.430 141 E N 1.041 121.217 120.200 -0.041 0.000 2.110 141 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 141 E C 2.089 178.696 176.600 0.011 0.000 0.988 141 E CA 0.796 57.207 56.400 0.019 0.000 0.804 141 E CB 0.059 29.781 29.700 0.036 0.000 0.745 141 E HN 0.147 nan 8.360 nan 0.000 0.458 142 R N 0.259 120.747 120.500 -0.021 0.000 2.081 142 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 142 R C 2.025 178.339 176.300 0.024 0.000 1.131 142 R CA 1.608 57.688 56.100 -0.034 0.000 0.960 142 R CB 0.005 30.280 30.300 -0.041 0.000 0.856 142 R HN 0.128 nan 8.270 nan 0.000 0.436 143 E N 0.123 120.359 120.200 0.060 0.000 2.110 143 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 143 E C 0.548 177.247 176.600 0.165 0.000 0.988 143 E CA 0.837 57.291 56.400 0.090 0.000 0.804 143 E CB -0.421 29.333 29.700 0.090 0.000 0.745 143 E HN 0.538 nan 8.360 nan 0.000 0.458 147 E N 1.822 122.012 120.200 -0.016 0.000 2.072 147 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 147 E C 1.974 178.559 176.600 -0.024 0.000 0.985 147 E CA 1.914 58.232 56.400 -0.137 0.000 0.801 147 E CB 0.062 29.472 29.700 -0.483 0.000 0.750 147 E HN 0.430 nan 8.360 nan 0.000 0.452 148 A N 0.619 123.514 122.820 0.125 0.000 1.883 148 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 148 A C 2.359 180.076 177.584 0.221 0.000 1.186 148 A CA 1.692 53.878 52.037 0.247 0.000 0.624 148 A CB -0.828 18.389 19.000 0.361 0.000 0.822 148 A HN 0.355 nan 8.150 nan 0.000 0.444 149 I N -1.005 119.719 120.570 0.256 0.000 2.163 149 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 149 I C 2.747 178.926 176.117 0.103 0.000 1.085 149 I CA 1.879 63.297 61.300 0.197 0.000 1.347 149 I CB -0.344 37.754 38.000 0.163 0.000 1.044 149 I HN 0.385 nan 8.210 nan 0.000 0.408 150 R N 1.300 121.842 120.500 0.069 0.000 2.070 150 R HA -0.182 4.158 4.340 -0.000 0.000 0.233 150 R C 2.370 178.698 176.300 0.047 0.000 1.137 150 R CA 1.794 57.916 56.100 0.037 0.000 0.945 150 R CB -0.290 30.016 30.300 0.009 0.000 0.845 150 R HN 0.292 nan 8.270 nan 0.000 0.430 151 I N 0.947 121.553 120.570 0.060 0.000 2.142 151 I HA -0.324 3.846 4.170 -0.000 0.000 0.240 151 I C 2.330 178.493 176.117 0.077 0.000 1.078 151 I CA 1.283 62.627 61.300 0.073 0.000 1.343 151 I CB -0.257 37.810 38.000 0.110 0.000 1.046 151 I HN 0.233 nan 8.210 nan 0.000 0.405 152 L N -0.059 121.220 121.223 0.093 0.000 2.083 152 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 152 L C 2.631 179.541 176.870 0.067 0.000 1.083 152 L CA 1.520 56.411 54.840 0.086 0.000 0.752 152 L CB -1.000 41.123 42.059 0.107 0.000 0.899 152 L HN 0.295 nan 8.230 nan 0.000 0.433 153 T N -0.961 113.629 114.554 0.061 0.000 2.708 153 T HA -0.259 4.091 4.350 -0.000 0.000 0.266 153 T C 1.760 176.481 174.700 0.036 0.000 1.037 153 T CA 1.665 63.790 62.100 0.042 0.000 1.146 153 T CB -0.175 68.711 68.868 0.031 0.000 0.865 153 T HN 0.407 nan 8.240 nan 0.000 0.435 154 E N 0.716 120.938 120.200 0.036 0.000 2.058 154 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 154 E C 2.134 178.753 176.600 0.032 0.000 0.997 154 E CA 1.042 57.461 56.400 0.031 0.000 0.801 154 E CB -0.238 29.481 29.700 0.032 0.000 0.746 154 E HN 0.445 nan 8.360 nan 0.000 0.450 155 L N 0.167 121.412 121.223 0.038 0.000 2.109 155 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 155 L C 2.739 179.626 176.870 0.028 0.000 1.086 155 L CA 1.631 56.491 54.840 0.033 0.000 0.760 155 L CB -0.287 41.794 42.059 0.036 0.000 0.910 155 L HN 0.358 nan 8.230 nan 0.000 0.437 156 T N -5.185 109.388 114.554 0.031 0.000 2.990 156 T HA 0.291 4.641 4.350 -0.000 0.000 0.250 156 T C 1.475 176.191 174.700 0.027 0.000 1.041 156 T CA 0.553 62.670 62.100 0.029 0.000 1.010 156 T CB 0.976 69.866 68.868 0.036 0.000 1.003 156 T HN 0.399 nan 8.240 nan 0.000 0.499 157 G N 0.860 109.676 108.800 0.027 0.000 2.217 157 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.246 157 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.246 157 G C -0.176 174.738 174.900 0.024 0.000 0.990 157 G CA 0.097 45.211 45.100 0.023 0.000 0.627 157 G HN 0.736 nan 8.290 nan 0.000 0.522 158 Q N -0.318 119.499 119.800 0.029 0.000 2.359 158 Q HA 0.549 4.888 4.340 -0.000 0.000 0.274 158 Q C 0.100 176.120 176.000 0.033 0.000 1.074 158 Q CA -1.055 54.765 55.803 0.029 0.000 0.810 158 Q CB 1.819 30.578 28.738 0.035 0.000 1.342 158 Q HN 0.586 nan 8.270 nan 0.000 0.427 159 R N 1.171 121.682 120.500 0.018 0.000 2.643 159 R HA 0.356 4.696 4.340 -0.000 0.000 0.270 159 R C -2.226 174.097 176.300 0.037 0.000 1.061 159 R CA -1.143 54.966 56.100 0.014 0.000 1.107 159 R CB -0.212 30.064 30.300 -0.039 0.000 0.999 159 R HN 0.240 nan 8.270 nan 0.000 0.460 160 P HA -0.052 nan 4.420 nan 0.000 0.271 160 P C 0.458 177.832 177.300 0.122 0.000 1.216 160 P CA -0.328 62.863 63.100 0.153 0.000 0.776 160 P CB 1.168 33.027 31.700 0.264 0.000 0.881 161 V N -0.490 119.525 119.914 0.168 0.000 3.578 161 V HA 0.464 4.584 4.120 -0.000 0.000 0.290 161 V C 0.623 176.835 176.094 0.197 0.000 1.376 161 V CA 0.577 62.977 62.300 0.167 0.000 1.083 161 V CB -0.018 31.903 31.823 0.162 0.000 0.911 161 V HN 0.589 nan 8.190 nan 0.000 0.433 162 G N -0.902 107.939 108.800 0.068 0.000 2.498 162 G HA2 0.540 4.500 3.960 -0.000 0.000 0.312 162 G HA3 0.540 4.500 3.960 -0.000 0.000 0.312 162 G C -2.092 172.660 174.900 -0.246 0.000 1.230 162 G CA -0.773 43.934 45.100 -0.655 0.000 0.968 162 G HN 0.275 nan 8.290 nan 0.000 0.481 163 W N 1.597 122.476 121.300 -0.701 0.000 3.097 163 W HA 0.607 5.267 4.660 -0.000 0.000 0.335 163 W C -2.659 173.561 176.519 -0.500 0.000 1.114 163 W CA -1.157 55.786 57.345 -0.670 0.000 1.231 163 W CB 2.216 31.019 29.460 -1.094 0.000 1.388 163 W HN 0.470 nan 8.180 nan 0.000 0.485 164 Y N 4.453 124.056 120.300 -1.163 0.000 2.307 164 Y HA 0.216 4.765 4.550 -0.000 0.000 0.323 164 Y C 0.425 175.904 175.900 -0.702 0.000 1.100 164 Y CA -0.118 57.432 58.100 -0.915 0.000 1.140 164 Y CB 1.648 39.123 38.460 -1.642 0.000 1.159 164 Y HN 0.322 nan 8.280 nan 0.000 0.436 165 T N 3.224 117.364 114.554 -0.690 0.000 2.852 165 T HA 0.276 4.626 4.350 -0.000 0.000 0.256 165 T C 1.337 175.795 174.700 -0.403 0.000 1.038 165 T CA 1.605 63.492 62.100 -0.355 0.000 1.141 165 T CB -0.451 68.366 68.868 -0.085 0.000 0.869 165 T HN 1.146 nan 8.240 nan 0.000 0.439 166 G N 1.458 109.725 108.800 -0.889 0.000 4.794 166 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.275 166 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.275 166 G C 0.212 175.116 174.900 0.006 0.000 1.648 166 G CA -0.255 44.645 45.100 -0.334 0.000 1.154 166 G HN 0.450 nan 8.290 nan 0.000 0.680 167 R N 3.239 123.764 120.500 0.042 0.000 3.710 167 R HA 0.410 4.750 4.340 -0.000 0.000 0.201 167 R C 0.808 177.129 176.300 0.036 0.000 1.641 167 R CA 0.578 56.683 56.100 0.009 0.000 1.390 167 R CB -0.272 29.969 30.300 -0.099 0.000 1.341 167 R HN 0.706 nan 8.270 nan 0.000 0.728 168 T N -1.900 112.665 114.554 0.019 0.000 2.813 168 T HA 0.407 4.757 4.350 -0.000 0.000 0.297 168 T C 0.895 175.587 174.700 -0.014 0.000 1.036 168 T CA -0.657 61.448 62.100 0.008 0.000 1.044 168 T CB 1.752 70.615 68.868 -0.008 0.000 0.993 168 T HN 0.392 nan 8.240 nan 0.000 0.535 169 G N 0.021 108.810 108.800 -0.018 0.000 2.667 169 G HA2 0.563 4.523 3.960 -0.000 0.000 0.310 169 G HA3 0.563 4.523 3.960 -0.000 0.000 0.310 169 G C -2.069 172.788 174.900 -0.071 0.000 1.259 169 G CA -1.872 43.183 45.100 -0.074 0.000 1.019 169 G HN 0.495 nan 8.290 nan 0.000 0.496 170 P HA -0.031 nan 4.420 nan 0.000 0.228 170 P C 1.013 178.272 177.300 -0.068 0.000 1.151 170 P CA 0.823 63.883 63.100 -0.067 0.000 0.770 170 P CB 0.308 31.970 31.700 -0.063 0.000 0.786 171 N N -2.432 116.225 118.700 -0.072 0.000 2.282 171 N HA 0.029 4.769 4.740 -0.000 0.000 0.185 171 N C 1.307 176.740 175.510 -0.128 0.000 1.099 171 N CA 0.591 53.589 53.050 -0.088 0.000 0.878 171 N CB -0.463 37.980 38.487 -0.074 0.000 0.993 171 N HN 0.082 nan 8.380 nan 0.000 0.481 172 T N 1.587 116.062 114.554 -0.131 0.000 2.622 172 T HA -0.107 4.243 4.350 -0.000 0.000 0.266 172 T C 1.977 176.513 174.700 -0.273 0.000 1.047 172 T CA 1.171 63.152 62.100 -0.199 0.000 1.159 172 T CB -0.024 68.757 68.868 -0.145 0.000 0.863 172 T HN 0.263 nan 8.240 nan 0.000 0.422 173 R N 0.465 120.843 120.500 -0.203 0.000 2.092 173 R HA 0.035 4.375 4.340 -0.000 0.000 0.231 173 R C 2.719 178.863 176.300 -0.259 0.000 1.119 173 R CA 1.010 56.972 56.100 -0.230 0.000 0.970 173 R CB -0.259 29.960 30.300 -0.136 0.000 0.864 173 R HN 0.331 nan 8.270 nan 0.000 0.440 174 R N 1.300 121.683 120.500 -0.196 0.000 2.083 174 R HA -0.129 4.211 4.340 -0.000 0.000 0.237 174 R C 2.182 178.356 176.300 -0.209 0.000 1.137 174 R CA 1.371 57.365 56.100 -0.176 0.000 0.951 174 R CB -0.312 29.914 30.300 -0.124 0.000 0.851 174 R HN 0.167 nan 8.270 nan 0.000 0.434 175 L N 0.735 121.818 121.223 -0.235 0.000 2.083 175 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 175 L C 1.323 177.996 176.870 -0.327 0.000 1.083 175 L CA 0.581 55.267 54.840 -0.255 0.000 0.752 175 L CB -0.345 41.551 42.059 -0.271 0.000 0.899 175 L HN 0.031 nan 8.230 nan 0.000 0.433 179 E N 1.086 121.254 120.200 -0.054 0.000 2.110 179 E HA -0.164 4.185 4.350 -0.000 0.000 0.193 179 E C 1.452 178.037 176.600 -0.026 0.000 0.988 179 E CA 1.979 58.364 56.400 -0.025 0.000 0.804 179 E CB 0.048 29.769 29.700 0.036 0.000 0.745 179 E HN 0.431 nan 8.360 nan 0.000 0.458 180 G N -0.765 108.042 108.800 0.012 0.000 2.199 180 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.254 180 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.254 180 G C 0.915 175.810 174.900 -0.009 0.000 0.982 180 G CA 0.723 45.833 45.100 0.016 0.000 0.632 180 G HN 0.546 nan 8.290 nan 0.000 0.529 181 G N -0.593 108.125 108.800 -0.137 0.000 3.126 181 G HA2 0.481 4.440 3.960 -0.000 0.000 0.224 181 G HA3 0.481 4.440 3.960 -0.000 0.000 0.224 181 G C 0.155 174.846 174.900 -0.348 0.000 1.142 181 G CA -0.265 44.672 45.100 -0.271 0.000 0.759 181 G HN 0.339 nan 8.290 nan 0.000 0.550 182 F N 0.862 120.861 119.950 0.082 0.000 2.405 182 F HA 0.412 4.939 4.527 -0.000 0.000 0.355 182 F C 1.353 177.243 175.800 0.149 0.000 1.121 182 F CA -0.857 57.201 58.000 0.096 0.000 1.112 182 F CB 1.701 40.761 39.000 0.100 0.000 1.126 182 F HN -0.176 nan 8.300 nan 0.000 0.481 183 L N 2.947 124.334 121.223 0.273 0.000 2.083 183 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 183 L C -0.168 176.874 176.870 0.286 0.000 1.083 183 L CA 1.199 56.221 54.840 0.304 0.000 0.752 183 L CB -0.358 41.897 42.059 0.327 0.000 0.899 183 L HN 0.697 nan 8.230 nan 0.000 0.433 184 Y N -1.678 118.686 120.300 0.107 0.000 2.638 184 Y HA 0.533 5.083 4.550 -0.000 0.000 0.335 184 Y C -1.339 174.604 175.900 0.072 0.000 1.155 184 Y CA -2.025 56.007 58.100 -0.114 0.000 1.046 184 Y CB 0.777 39.200 38.460 -0.061 0.000 1.303 184 Y HN -0.009 nan 8.280 nan 0.000 0.460 185 D N -0.082 120.375 120.400 0.096 0.000 2.477 185 D HA 0.456 5.096 4.640 -0.000 0.000 0.234 185 D C -0.930 175.484 176.300 0.189 0.000 1.048 185 D CA -0.993 53.060 54.000 0.089 0.000 0.959 185 D CB 2.175 43.059 40.800 0.140 0.000 1.408 185 D HN 0.534 nan 8.370 nan 0.000 0.496 186 S N -0.332 115.458 115.700 0.150 0.000 2.855 186 S HA 0.091 4.561 4.470 -0.000 0.000 0.249 186 S C -0.246 174.462 174.600 0.180 0.000 1.033 186 S CA -0.445 57.846 58.200 0.152 0.000 1.038 186 S CB 0.097 63.382 63.200 0.143 0.000 0.960 186 S HN 0.382 nan 8.310 nan 0.000 0.548 187 D N 3.965 124.434 120.400 0.115 0.000 2.856 187 D HA 0.091 4.731 4.640 -0.000 0.000 0.242 187 D C 0.607 176.839 176.300 -0.113 0.000 1.226 187 D CA 0.436 54.453 54.000 0.027 0.000 0.855 187 D CB 0.101 40.891 40.800 -0.016 0.000 1.065 187 D HN 0.514 nan 8.370 nan 0.000 0.462 188 T N -2.887 111.488 114.554 -0.299 0.000 2.841 188 T HA 0.462 4.812 4.350 -0.000 0.000 0.296 188 T C -0.449 173.821 174.700 -0.717 0.000 1.166 188 T CA -0.767 61.134 62.100 -0.332 0.000 1.007 188 T CB 1.295 70.154 68.868 -0.015 0.000 1.253 188 T HN -0.028 nan 8.240 nan 0.000 0.511 189 Y N 0.221 120.631 120.300 0.183 0.000 2.685 189 Y HA 0.282 4.832 4.550 -0.000 0.000 0.257 189 Y C 0.556 176.523 175.900 0.111 0.000 1.053 189 Y CA -0.957 57.230 58.100 0.146 0.000 1.106 189 Y CB 0.354 38.893 38.460 0.132 0.000 1.193 189 Y HN 0.778 nan 8.280 nan 0.000 0.602 190 D N -2.275 118.227 120.400 0.171 0.000 2.433 190 D HA 0.168 4.808 4.640 -0.000 0.000 0.211 190 D C 0.171 176.525 176.300 0.091 0.000 1.114 190 D CA 0.412 54.490 54.000 0.130 0.000 0.837 190 D CB 0.999 41.862 40.800 0.106 0.000 0.984 190 D HN 0.137 nan 8.370 nan 0.000 0.505 191 D N -0.811 119.659 120.400 0.117 0.000 2.692 191 D HA 0.137 4.777 4.640 -0.000 0.000 0.290 191 D C -0.728 175.631 176.300 0.098 0.000 1.281 191 D CA -0.326 53.737 54.000 0.104 0.000 0.804 191 D CB 1.787 42.664 40.800 0.129 0.000 1.331 191 D HN -0.295 nan 8.370 nan 0.000 0.432 192 D N 0.179 120.637 120.400 0.096 0.000 2.398 192 D HA 0.267 4.907 4.640 -0.000 0.000 0.210 192 D C 0.081 176.440 176.300 0.098 0.000 1.094 192 D CA 0.325 54.370 54.000 0.076 0.000 0.839 192 D CB 1.438 42.271 40.800 0.056 0.000 0.963 192 D HN 0.168 nan 8.370 nan 0.000 0.506 193 L N 0.265 121.555 121.223 0.112 0.000 2.415 193 L HA 0.389 4.729 4.340 -0.000 0.000 0.256 193 L C -2.553 174.274 176.870 -0.072 0.000 1.010 193 L CA -2.117 52.755 54.840 0.053 0.000 0.826 193 L CB 2.909 45.018 42.059 0.082 0.000 1.405 193 L HN -0.345 nan 8.230 nan 0.000 0.410 194 P HA 0.204 nan 4.420 nan 0.000 0.272 194 P C -1.832 175.101 177.300 -0.612 0.000 1.230 194 P CA 0.095 62.751 63.100 -0.740 0.000 0.788 194 P CB 0.352 31.277 31.700 -1.291 0.000 0.949 195 Y N -2.938 117.007 120.300 -0.591 0.000 2.624 195 Y HA 0.607 5.157 4.550 -0.000 0.000 0.334 195 Y C -1.743 173.940 175.900 -0.361 0.000 1.155 195 Y CA -1.650 56.233 58.100 -0.361 0.000 1.046 195 Y CB 0.409 38.706 38.460 -0.273 0.000 1.316 195 Y HN 0.286 nan 8.280 nan 0.000 0.457 196 W N 3.095 124.561 121.300 0.276 0.000 2.311 196 W HA 0.263 4.923 4.660 -0.000 0.000 0.310 196 W C 0.442 177.103 176.519 0.237 0.000 1.274 196 W CA 0.004 57.466 57.345 0.195 0.000 1.215 196 W CB 0.687 30.379 29.460 0.388 0.000 1.227 196 W HN 0.534 nan 8.180 nan 0.000 0.523 197 D N 4.339 124.925 120.400 0.310 0.000 2.488 197 D HA -0.053 4.587 4.640 -0.000 0.000 0.238 197 D C -1.244 175.213 176.300 0.261 0.000 1.138 197 D CA -0.746 53.425 54.000 0.285 0.000 0.873 197 D CB 1.511 42.441 40.800 0.217 0.000 1.183 197 D HN 0.098 nan 8.370 nan 0.000 0.458 198 P HA -0.128 nan 4.420 nan 0.000 0.220 198 P C 0.608 177.972 177.300 0.106 0.000 1.144 198 P CA 1.060 64.260 63.100 0.167 0.000 0.800 198 P CB 0.147 31.914 31.700 0.112 0.000 0.772 199 A N -1.351 121.509 122.820 0.068 0.000 2.206 199 A HA 0.056 4.376 4.320 -0.000 0.000 0.211 199 A C 1.169 178.732 177.584 -0.035 0.000 1.158 199 A CA 0.310 52.357 52.037 0.015 0.000 0.761 199 A CB -0.863 18.132 19.000 -0.009 0.000 0.801 199 A HN 0.122 nan 8.150 nan 0.000 0.473 200 S N 0.726 116.370 115.700 -0.094 0.000 2.563 200 S HA 0.364 4.834 4.470 -0.000 0.000 0.284 200 S C 0.635 174.971 174.600 -0.439 0.000 1.331 200 S CA 0.526 58.502 58.200 -0.374 0.000 1.047 200 S CB 0.516 63.236 63.200 -0.800 0.000 0.859 200 S HN 0.732 nan 8.310 nan 0.000 0.514 201 T N -1.610 112.697 114.554 -0.411 0.000 2.888 201 T HA 0.729 5.078 4.350 -0.000 0.000 0.288 201 T C 1.086 175.761 174.700 -0.042 0.000 1.063 201 T CA -0.433 61.600 62.100 -0.112 0.000 1.010 201 T CB 1.274 70.135 68.868 -0.011 0.000 1.214 201 T HN 0.429 nan 8.240 nan 0.000 0.533 202 A N 0.824 123.786 122.820 0.237 0.000 1.902 202 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 202 A C 2.224 179.858 177.584 0.084 0.000 1.181 202 A CA 1.711 53.879 52.037 0.219 0.000 0.623 202 A CB -0.894 18.191 19.000 0.143 0.000 0.818 202 A HN 0.939 nan 8.150 nan 0.000 0.443 203 E N 0.197 120.426 120.200 0.048 0.000 2.107 203 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 203 E C 0.219 176.830 176.600 0.018 0.000 0.982 203 E CA 1.008 57.426 56.400 0.030 0.000 0.809 203 E CB -0.175 29.540 29.700 0.024 0.000 0.756 203 E HN 0.517 nan 8.360 nan 0.000 0.459 204 K N 1.832 122.224 120.400 -0.013 0.000 2.827 204 K HA 0.305 4.625 4.320 -0.000 0.000 0.186 204 K C -2.667 173.890 176.600 -0.073 0.000 1.093 204 K CA -1.841 54.443 56.287 -0.005 0.000 0.993 204 K CB 2.053 34.556 32.500 0.005 0.000 1.199 204 K HN 0.035 nan 8.250 nan 0.000 0.598 205 P HA 0.032 nan 4.420 nan 0.000 0.278 205 P C -1.097 176.307 177.300 0.173 0.000 1.238 205 P CA -0.045 62.902 63.100 -0.255 0.000 0.794 205 P CB 0.815 32.207 31.700 -0.514 0.000 0.955 206 H N 2.636 121.810 119.070 0.174 0.000 2.744 206 H HA 0.366 4.921 4.556 -0.000 0.000 0.339 206 H C -1.274 174.257 175.328 0.337 0.000 1.004 206 H CA -0.883 55.329 56.048 0.274 0.000 1.257 206 H CB 1.455 31.284 29.762 0.112 0.000 1.552 206 H HN 0.241 nan 8.280 nan 0.000 0.522 207 L N 5.788 126.859 121.223 -0.254 0.000 2.326 207 L HA 0.283 4.623 4.340 -0.000 0.000 0.278 207 L C -0.915 175.654 176.870 -0.502 0.000 1.092 207 L CA -0.330 54.221 54.840 -0.482 0.000 0.810 207 L CB 1.097 42.822 42.059 -0.556 0.000 1.153 207 L HN 0.353 nan 8.230 nan 0.000 0.439 208 V N 6.510 126.069 119.914 -0.592 0.000 2.398 208 V HA 0.416 4.536 4.120 -0.000 0.000 0.286 208 V C 0.068 175.849 176.094 -0.520 0.000 1.026 208 V CA -0.403 61.569 62.300 -0.546 0.000 0.868 208 V CB 1.386 32.621 31.823 -0.980 0.000 0.982 208 V HN 0.551 nan 8.190 nan 0.000 0.443 209 I N 6.730 127.157 120.570 -0.239 0.000 2.428 209 I HA 0.338 4.508 4.170 -0.000 0.000 0.279 209 I C -2.511 173.561 176.117 -0.073 0.000 1.040 209 I CA -1.949 59.230 61.300 -0.200 0.000 1.171 209 I CB 1.855 39.722 38.000 -0.223 0.000 1.312 209 I HN 0.398 nan 8.210 nan 0.000 0.470 210 P HA -0.014 nan 4.420 nan 0.000 0.266 210 P C -0.914 176.435 177.300 0.081 0.000 1.195 210 P CA 0.336 63.439 63.100 0.006 0.000 0.768 210 P CB 0.614 32.350 31.700 0.060 0.000 0.838 211 Y N 2.303 122.543 120.300 -0.100 0.000 2.861 211 Y HA 0.684 5.234 4.550 -0.000 0.000 0.370 211 Y C 0.079 176.085 175.900 0.176 0.000 1.249 211 Y CA -0.572 57.521 58.100 -0.012 0.000 1.306 211 Y CB 0.973 39.404 38.460 -0.050 0.000 1.503 211 Y HN 0.326 nan 8.280 nan 0.000 0.750 212 T N 1.080 115.427 114.554 -0.345 0.000 2.982 212 T HA 0.414 4.764 4.350 -0.000 0.000 0.321 212 T C -0.718 173.879 174.700 -0.172 0.000 1.229 212 T CA -0.593 61.423 62.100 -0.140 0.000 1.044 212 T CB 0.535 69.256 68.868 -0.245 0.000 1.184 212 T HN 0.572 nan 8.240 nan 0.000 0.477 213 L N 3.159 124.358 121.223 -0.040 0.000 2.858 213 L HA 0.332 4.672 4.340 -0.000 0.000 0.251 213 L C 1.712 178.566 176.870 -0.027 0.000 1.149 213 L CA -0.113 54.689 54.840 -0.063 0.000 0.955 213 L CB 0.281 42.246 42.059 -0.157 0.000 1.289 213 L HN 0.742 nan 8.230 nan 0.000 0.542 214 D N -0.683 119.727 120.400 0.017 0.000 2.490 214 D HA -0.074 4.566 4.640 -0.000 0.000 0.244 214 D C 0.984 177.400 176.300 0.195 0.000 0.979 214 D CA 0.827 54.871 54.000 0.073 0.000 0.924 214 D CB -0.134 40.767 40.800 0.169 0.000 1.075 214 D HN 0.132 nan 8.370 nan 0.000 0.488 215 T N 0.040 114.722 114.554 0.213 0.000 3.855 215 T HA 0.301 4.651 4.350 -0.000 0.000 0.306 215 T C -0.029 174.777 174.700 0.176 0.000 1.575 215 T CA -0.788 61.433 62.100 0.202 0.000 1.214 215 T CB -0.615 68.257 68.868 0.006 0.000 1.262 215 T HN 0.050 nan 8.240 nan 0.000 0.883 216 N N 2.523 121.417 118.700 0.325 0.000 2.455 216 N HA 0.162 4.902 4.740 -0.000 0.000 0.285 216 N C -1.261 174.428 175.510 0.298 0.000 1.080 216 N CA -0.418 52.791 53.050 0.264 0.000 0.932 216 N CB 2.357 40.914 38.487 0.117 0.000 1.610 216 N HN 0.580 nan 8.380 nan 0.000 0.493 220 F N 1.595 121.527 119.950 -0.030 0.000 2.502 220 F HA -0.048 4.479 4.527 -0.000 0.000 0.298 220 F C 2.178 177.924 175.800 -0.090 0.000 1.111 220 F CA 1.781 59.757 58.000 -0.041 0.000 1.445 220 F CB 0.397 39.331 39.000 -0.110 0.000 1.081 220 F HN 0.022 nan 8.300 nan 0.000 0.558 221 T N -4.227 110.350 114.554 0.037 0.000 3.058 221 T HA 0.229 4.579 4.350 -0.000 0.000 0.278 221 T C 0.445 175.114 174.700 -0.051 0.000 0.974 221 T CA -0.329 61.757 62.100 -0.023 0.000 0.893 221 T CB -0.068 68.760 68.868 -0.067 0.000 1.138 221 T HN 0.045 nan 8.240 nan 0.000 0.529 222 Q N 1.265 121.020 119.800 -0.076 0.000 2.221 222 Q HA 0.564 4.904 4.340 -0.000 0.000 0.242 222 Q C -0.357 175.604 176.000 -0.065 0.000 0.940 222 Q CA -0.925 54.840 55.803 -0.063 0.000 0.896 222 Q CB 1.892 30.581 28.738 -0.083 0.000 1.226 222 Q HN 0.139 nan 8.270 nan 0.000 0.463 223 V N 2.983 122.873 119.914 -0.039 0.000 2.644 223 V HA -0.162 3.957 4.120 -0.000 0.000 0.305 223 V C 1.039 177.080 176.094 -0.088 0.000 1.053 223 V CA 0.788 63.061 62.300 -0.045 0.000 1.186 223 V CB 0.436 32.245 31.823 -0.024 0.000 0.895 223 V HN 0.881 nan 8.190 nan 0.000 0.490 224 Q N 1.642 121.390 119.800 -0.088 0.000 2.362 224 Q HA -0.183 4.157 4.340 -0.000 0.000 0.220 224 Q C 0.839 176.716 176.000 -0.205 0.000 0.713 224 Q CA 1.040 56.773 55.803 -0.117 0.000 1.345 224 Q CB -1.147 27.527 28.738 -0.106 0.000 1.570 224 Q HN 1.192 nan 8.270 nan 0.000 0.701 225 G N 0.454 109.112 108.800 -0.237 0.000 2.825 225 G HA2 0.128 4.088 3.960 -0.000 0.000 0.241 225 G HA3 0.128 4.088 3.960 -0.000 0.000 0.241 225 G C -0.084 174.615 174.900 -0.337 0.000 1.239 225 G CA -0.019 44.852 45.100 -0.382 0.000 0.859 225 G HN 0.176 nan 8.290 nan 0.000 0.598 226 F N 0.052 119.805 119.950 -0.328 0.000 2.604 226 F HA -0.043 4.484 4.527 -0.000 0.000 0.393 226 F C 1.676 177.419 175.800 -0.097 0.000 1.043 226 F CA 0.661 58.469 58.000 -0.320 0.000 1.227 226 F CB 0.004 38.539 39.000 -0.775 0.000 1.016 226 F HN 0.515 nan 8.300 nan 0.000 0.556 227 N N 1.887 120.685 118.700 0.163 0.000 2.244 227 N HA -0.109 4.631 4.740 -0.000 0.000 0.183 227 N C 0.030 175.679 175.510 0.233 0.000 1.016 227 N CA 1.196 54.339 53.050 0.155 0.000 0.866 227 N CB -0.052 38.495 38.487 0.101 0.000 0.980 227 N HN 0.764 nan 8.380 nan 0.000 0.430 228 N N -3.046 115.835 118.700 0.302 0.000 3.179 228 N HA 0.153 4.893 4.740 -0.000 0.000 0.250 228 N C 0.387 176.136 175.510 0.398 0.000 1.507 228 N CA -0.598 52.640 53.050 0.313 0.000 0.883 228 N CB 0.813 39.399 38.487 0.164 0.000 1.435 228 N HN -0.087 nan 8.380 nan 0.000 0.532 229 G N 0.087 109.065 108.800 0.297 0.000 2.408 229 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.217 229 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.217 229 G C 1.157 176.224 174.900 0.280 0.000 1.150 229 G CA 1.397 46.689 45.100 0.321 0.000 0.776 229 G HN 0.743 nan 8.290 nan 0.000 0.542 230 E N 0.958 121.274 120.200 0.192 0.000 2.097 230 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 230 E C 2.476 179.204 176.600 0.213 0.000 1.000 230 E CA 1.704 58.212 56.400 0.180 0.000 0.804 230 E CB -0.394 29.376 29.700 0.116 0.000 0.740 230 E HN 0.616 nan 8.360 nan 0.000 0.454 231 Q N -1.241 118.671 119.800 0.187 0.000 2.119 231 Q HA -0.096 4.244 4.340 -0.000 0.000 0.201 231 Q C 1.982 178.011 176.000 0.049 0.000 0.972 231 Q CA 1.310 57.223 55.803 0.182 0.000 0.847 231 Q CB -0.297 28.599 28.738 0.265 0.000 0.903 231 Q HN 0.333 nan 8.270 nan 0.000 0.433 232 F N 0.656 120.359 119.950 -0.411 0.000 2.113 232 F HA -0.206 4.321 4.527 -0.000 0.000 0.297 232 F C 1.895 177.506 175.800 -0.314 0.000 1.103 232 F CA 1.030 58.516 58.000 -0.856 0.000 1.248 232 F CB -0.406 38.160 39.000 -0.722 0.000 0.999 232 F HN 0.048 nan 8.300 nan 0.000 0.475 233 F N 1.205 121.055 119.950 -0.166 0.000 2.095 233 F HA -0.266 4.261 4.527 -0.000 0.000 0.298 233 F C 2.400 178.065 175.800 -0.224 0.000 1.104 233 F CA 2.009 59.891 58.000 -0.196 0.000 1.232 233 F CB -0.710 38.266 39.000 -0.040 0.000 0.987 233 F HN -0.027 nan 8.300 nan 0.000 0.475 234 Q N -0.607 119.088 119.800 -0.175 0.000 2.124 234 Q HA -0.251 4.089 4.340 -0.000 0.000 0.202 234 Q C 2.131 177.964 176.000 -0.280 0.000 0.977 234 Q CA 1.907 57.568 55.803 -0.237 0.000 0.850 234 Q CB -1.186 27.565 28.738 0.022 0.000 0.901 234 Q HN 0.638 nan 8.270 nan 0.000 0.429 235 Y N 1.187 121.297 120.300 -0.317 0.000 2.145 235 Y HA -0.197 4.352 4.550 -0.000 0.000 0.286 235 Y C 2.166 177.799 175.900 -0.445 0.000 1.145 235 Y CA 1.387 59.330 58.100 -0.261 0.000 1.148 235 Y CB -0.272 38.132 38.460 -0.093 0.000 0.981 235 Y HN 0.006 nan 8.280 nan 0.000 0.507 236 L N 0.087 120.910 121.223 -0.668 0.000 2.056 236 L HA -0.232 4.108 4.340 -0.000 0.000 0.207 236 L C 2.559 178.990 176.870 -0.731 0.000 1.078 236 L CA 1.826 56.063 54.840 -1.005 0.000 0.749 236 L CB -0.631 40.337 42.059 -1.818 0.000 0.901 236 L HN 0.148 nan 8.230 nan 0.000 0.433 237 K N 0.277 120.250 120.400 -0.711 0.000 2.032 237 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 237 K C 1.682 178.167 176.600 -0.192 0.000 1.048 237 K CA 1.904 57.904 56.287 -0.479 0.000 0.927 237 K CB -0.017 31.890 32.500 -0.987 0.000 0.712 237 K HN 0.212 nan 8.250 nan 0.000 0.441 238 D N 0.396 120.627 120.400 -0.281 0.000 2.117 238 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 238 D C 1.807 178.012 176.300 -0.158 0.000 0.987 238 D CA 1.407 55.294 54.000 -0.189 0.000 0.829 238 D CB -0.278 40.378 40.800 -0.241 0.000 0.961 238 D HN 0.382 nan 8.370 nan 0.000 0.460 239 A N 0.419 123.085 122.820 -0.255 0.000 1.877 239 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 239 A C 2.159 179.720 177.584 -0.038 0.000 1.186 239 A CA 1.177 53.096 52.037 -0.196 0.000 0.620 239 A CB -1.079 17.753 19.000 -0.281 0.000 0.822 239 A HN 0.261 nan 8.150 nan 0.000 0.443 240 F N 1.224 121.133 119.950 -0.069 0.000 2.095 240 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 240 F C 1.843 177.656 175.800 0.022 0.000 1.104 240 F CA 2.251 60.274 58.000 0.039 0.000 1.232 240 F CB -0.218 38.910 39.000 0.213 0.000 0.987 240 F HN 0.240 nan 8.300 nan 0.000 0.475 241 D N -0.034 120.531 120.400 0.274 0.000 2.097 241 D HA -0.159 4.481 4.640 -0.000 0.000 0.195 241 D C 2.551 178.888 176.300 0.062 0.000 0.989 241 D CA 1.643 55.763 54.000 0.201 0.000 0.827 241 D CB -0.658 40.259 40.800 0.195 0.000 0.966 241 D HN 0.238 nan 8.370 nan 0.000 0.456 242 V N 0.932 120.849 119.914 0.006 0.000 2.295 242 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 242 V C 2.626 178.689 176.094 -0.050 0.000 1.049 242 V CA 1.160 63.446 62.300 -0.023 0.000 1.024 242 V CB -0.415 31.379 31.823 -0.048 0.000 0.648 242 V HN 0.193 nan 8.190 nan 0.000 0.447 243 L N -1.612 119.557 121.223 -0.091 0.000 2.093 243 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 243 L C 2.472 179.255 176.870 -0.146 0.000 1.085 243 L CA 1.765 56.535 54.840 -0.117 0.000 0.755 243 L CB -0.640 41.339 42.059 -0.133 0.000 0.904 243 L HN 0.362 nan 8.230 nan 0.000 0.435 244 Y N 1.129 121.191 120.300 -0.396 0.000 2.224 244 Y HA -0.321 4.229 4.550 -0.000 0.000 0.289 244 Y C 2.613 178.404 175.900 -0.183 0.000 1.146 244 Y CA 2.039 59.897 58.100 -0.403 0.000 1.182 244 Y CB 0.036 38.113 38.460 -0.638 0.000 0.983 244 Y HN 0.192 nan 8.280 nan 0.000 0.524 245 E N 0.492 120.686 120.200 -0.011 0.000 2.047 245 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 245 E C 1.949 178.496 176.600 -0.089 0.000 0.987 245 E CA 1.950 58.333 56.400 -0.029 0.000 0.799 245 E CB -0.291 29.425 29.700 0.027 0.000 0.752 245 E HN 0.587 nan 8.360 nan 0.000 0.449 246 E N -0.535 119.613 120.200 -0.086 0.000 2.130 246 E HA -0.173 4.177 4.350 -0.000 0.000 0.196 246 E C 1.912 178.427 176.600 -0.142 0.000 0.998 246 E CA 1.000 57.342 56.400 -0.097 0.000 0.806 246 E CB -0.365 29.284 29.700 -0.085 0.000 0.738 246 E HN 0.455 nan 8.360 nan 0.000 0.459 247 G N 0.660 109.347 108.800 -0.188 0.000 2.679 247 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.212 247 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.212 247 G C 1.532 176.291 174.900 -0.235 0.000 1.137 247 G CA 0.519 45.483 45.100 -0.227 0.000 0.787 247 G HN 0.295 nan 8.290 nan 0.000 0.534 248 A N 0.621 123.312 122.820 -0.215 0.000 1.978 248 A HA 0.000 4.320 4.320 -0.000 0.000 0.220 248 A C 2.472 180.001 177.584 -0.093 0.000 1.170 248 A CA 2.678 54.625 52.037 -0.149 0.000 0.636 248 A CB -0.356 18.579 19.000 -0.108 0.000 0.810 248 A HN 0.575 nan 8.150 nan 0.000 0.448 249 T N -6.365 108.125 114.554 -0.107 0.000 2.980 249 T HA 0.577 4.927 4.350 -0.000 0.000 0.252 249 T C 0.406 175.009 174.700 -0.162 0.000 0.962 249 T CA 0.718 62.770 62.100 -0.079 0.000 0.932 249 T CB 0.316 69.152 68.868 -0.053 0.000 1.188 249 T HN 1.065 nan 8.240 nan 0.000 0.500 250 A N 2.377 125.051 122.820 -0.243 0.000 3.127 250 A HA 0.719 5.039 4.320 -0.000 0.000 0.319 250 A C -3.247 174.132 177.584 -0.342 0.000 1.104 250 A CA -1.329 50.501 52.037 -0.344 0.000 0.802 250 A CB 0.696 19.575 19.000 -0.202 0.000 1.193 250 A HN 0.205 nan 8.150 nan 0.000 0.479 251 P HA 0.259 nan 4.420 nan 0.000 0.269 251 P C -0.259 177.008 177.300 -0.054 0.000 1.209 251 P CA 0.303 63.279 63.100 -0.206 0.000 0.776 251 P CB 0.833 32.430 31.700 -0.173 0.000 0.876 255 S N 4.586 120.190 115.700 -0.159 0.000 2.578 255 S HA 0.832 5.302 4.470 -0.000 0.000 0.283 255 S C -0.554 173.904 174.600 -0.235 0.000 1.195 255 S CA -0.281 57.811 58.200 -0.181 0.000 1.050 255 S CB 1.161 64.316 63.200 -0.074 0.000 1.012 255 S HN 0.424 nan 8.310 nan 0.000 0.511 256 I N 2.161 122.563 120.570 -0.280 0.000 2.420 256 I HA 0.397 4.567 4.170 -0.000 0.000 0.282 256 I C 0.581 176.683 176.117 -0.024 0.000 1.019 256 I CA -0.114 61.069 61.300 -0.196 0.000 1.130 256 I CB 1.438 39.218 38.000 -0.367 0.000 1.262 256 I HN 0.680 nan 8.210 nan 0.000 0.454 257 G N 6.978 115.791 108.800 0.022 0.000 2.356 257 G HA2 0.751 4.711 3.960 -0.000 0.000 0.298 257 G HA3 0.751 4.711 3.960 -0.000 0.000 0.298 257 G C -0.743 174.251 174.900 0.156 0.000 1.145 257 G CA -0.344 44.804 45.100 0.080 0.000 0.850 257 G HN 0.445 nan 8.290 nan 0.000 0.487 258 L N 1.491 122.722 121.223 0.014 0.000 2.409 258 L HA 0.527 4.867 4.340 -0.000 0.000 0.262 258 L C -1.019 175.734 176.870 -0.194 0.000 0.992 258 L CA -1.135 53.738 54.840 0.055 0.000 0.817 258 L CB 2.715 44.830 42.059 0.094 0.000 1.350 258 L HN 0.537 nan 8.230 nan 0.000 0.411 259 H N -0.739 118.328 119.070 -0.004 0.000 2.679 259 H HA 0.291 4.847 4.556 -0.000 0.000 0.360 259 H C 0.048 175.326 175.328 -0.084 0.000 1.105 259 H CA -0.709 55.297 56.048 -0.069 0.000 1.196 259 H CB 1.913 31.604 29.762 -0.118 0.000 1.636 259 H HN 0.599 nan 8.280 nan 0.000 0.531 260 C N 1.288 120.585 119.300 -0.005 0.000 2.429 260 C HA -0.136 4.324 4.460 -0.000 0.000 0.277 260 C C 2.514 177.502 174.990 -0.005 0.000 1.262 260 C CA 1.420 60.428 59.018 -0.016 0.000 1.733 260 C CB -0.617 27.110 27.740 -0.021 0.000 2.010 260 C HN 0.863 nan 8.230 nan 0.000 0.483 261 R N 0.771 121.227 120.500 -0.072 0.000 2.280 261 R HA 0.048 4.388 4.340 -0.000 0.000 0.207 261 R C 1.409 177.665 176.300 -0.073 0.000 1.043 261 R CA 1.175 57.242 56.100 -0.055 0.000 1.006 261 R CB -0.295 29.822 30.300 -0.306 0.000 0.885 261 R HN 0.454 nan 8.270 nan 0.000 0.467 262 L N -0.149 121.023 121.223 -0.086 0.000 2.738 262 L HA 0.201 4.540 4.340 -0.000 0.000 0.178 262 L C 2.212 178.974 176.870 -0.180 0.000 1.281 262 L CA -0.044 54.707 54.840 -0.149 0.000 0.864 262 L CB -0.335 41.646 42.059 -0.131 0.000 1.224 262 L HN -0.010 nan 8.230 nan 0.000 0.520 263 I N 0.712 121.209 120.570 -0.122 0.000 3.176 263 I HA -0.062 4.108 4.170 -0.000 0.000 0.275 263 I C 2.021 178.114 176.117 -0.040 0.000 1.298 263 I CA 0.647 61.861 61.300 -0.143 0.000 1.445 263 I CB 0.018 37.998 38.000 -0.033 0.000 1.075 263 I HN 0.270 nan 8.210 nan 0.000 0.482 264 G N 0.754 109.566 108.800 0.020 0.000 2.509 264 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.218 264 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.218 264 G C 0.920 175.926 174.900 0.176 0.000 1.124 264 G CA -0.159 44.994 45.100 0.090 0.000 0.776 264 G HN 0.126 nan 8.290 nan 0.000 0.547 265 R N 0.504 121.063 120.500 0.099 0.000 2.491 265 R HA 0.118 4.458 4.340 -0.000 0.000 0.283 265 R C -1.268 175.019 176.300 -0.022 0.000 1.072 265 R CA -1.695 54.419 56.100 0.023 0.000 1.048 265 R CB 1.001 31.183 30.300 -0.196 0.000 0.983 265 R HN 0.097 nan 8.270 nan 0.000 0.450 266 P HA -0.149 nan 4.420 nan 0.000 0.218 266 P C 0.863 178.132 177.300 -0.052 0.000 1.148 266 P CA 1.275 64.371 63.100 -0.007 0.000 0.822 266 P CB 0.119 31.826 31.700 0.013 0.000 0.784 267 A N -0.254 122.514 122.820 -0.086 0.000 2.024 267 A HA -0.141 4.179 4.320 -0.000 0.000 0.220 267 A C 1.675 179.175 177.584 -0.140 0.000 1.164 267 A CA 1.015 52.992 52.037 -0.101 0.000 0.643 267 A CB -0.670 18.260 19.000 -0.116 0.000 0.806 267 A HN 0.187 nan 8.150 nan 0.000 0.451 271 A N 0.072 122.965 122.820 0.121 0.000 1.933 271 A HA 0.119 4.439 4.320 -0.000 0.000 0.218 271 A C 2.024 179.815 177.584 0.345 0.000 1.175 271 A CA 1.954 54.134 52.037 0.238 0.000 0.628 271 A CB -0.573 18.653 19.000 0.377 0.000 0.814 271 A HN 1.208 nan 8.150 nan 0.000 0.444 272 L N 0.103 121.526 121.223 0.334 0.000 2.017 272 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 272 L C 2.252 179.248 176.870 0.211 0.000 1.073 272 L CA 2.761 57.818 54.840 0.362 0.000 0.745 272 L CB -0.757 41.492 42.059 0.317 0.000 0.894 272 L HN 0.590 nan 8.230 nan 0.000 0.432 273 E N -0.791 119.446 120.200 0.063 0.000 2.077 273 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 273 E C 2.335 178.942 176.600 0.012 0.000 0.989 273 E CA 1.149 57.521 56.400 -0.047 0.000 0.800 273 E CB -0.078 29.571 29.700 -0.086 0.000 0.746 273 E HN 0.438 nan 8.360 nan 0.000 0.452 274 R N -0.492 120.042 120.500 0.057 0.000 2.091 274 R HA -0.175 4.165 4.340 -0.000 0.000 0.238 274 R C 2.346 178.827 176.300 0.301 0.000 1.136 274 R CA 1.572 57.690 56.100 0.031 0.000 0.959 274 R CB -0.512 29.646 30.300 -0.238 0.000 0.856 274 R HN 0.269 nan 8.270 nan 0.000 0.437 275 F N 1.526 121.687 119.950 0.352 0.000 2.113 275 F HA -0.118 4.409 4.527 -0.000 0.000 0.297 275 F C 2.006 177.962 175.800 0.259 0.000 1.103 275 F CA 1.167 59.385 58.000 0.362 0.000 1.248 275 F CB -0.309 38.813 39.000 0.203 0.000 0.999 275 F HN -0.127 nan 8.300 nan 0.000 0.475 276 I N 0.317 120.894 120.570 0.011 0.000 2.163 276 I HA -0.380 3.790 4.170 -0.000 0.000 0.243 276 I C 2.438 178.465 176.117 -0.150 0.000 1.085 276 I CA 1.768 62.978 61.300 -0.151 0.000 1.347 276 I CB -0.722 37.090 38.000 -0.313 0.000 1.044 276 I HN 0.251 nan 8.210 nan 0.000 0.408 277 Q N -0.427 119.318 119.800 -0.093 0.000 2.096 277 Q HA -0.274 4.066 4.340 -0.000 0.000 0.204 277 Q C 2.197 178.174 176.000 -0.039 0.000 0.982 277 Q CA 2.075 57.835 55.803 -0.071 0.000 0.850 277 Q CB -0.412 28.297 28.738 -0.049 0.000 0.901 277 Q HN 0.530 nan 8.270 nan 0.000 0.422 278 Y N 1.031 121.257 120.300 -0.124 0.000 2.097 278 Y HA -0.289 4.260 4.550 -0.000 0.000 0.282 278 Y C 2.274 178.003 175.900 -0.284 0.000 1.152 278 Y CA 1.523 59.541 58.100 -0.136 0.000 1.136 278 Y CB -0.541 37.908 38.460 -0.018 0.000 0.975 278 Y HN 0.093 nan 8.280 nan 0.000 0.498 279 A N 0.231 122.726 122.820 -0.540 0.000 1.883 279 A HA -0.296 4.024 4.320 -0.000 0.000 0.217 279 A C 2.105 179.643 177.584 -0.078 0.000 1.186 279 A CA 2.132 53.767 52.037 -0.669 0.000 0.624 279 A CB -0.914 17.775 19.000 -0.518 0.000 0.822 279 A HN 0.692 nan 8.150 nan 0.000 0.444 280 Q N 0.036 119.874 119.800 0.064 0.000 2.291 280 Q HA -0.119 4.221 4.340 -0.000 0.000 0.206 280 Q C 2.143 178.137 176.000 -0.010 0.000 0.976 280 Q CA 1.430 57.289 55.803 0.094 0.000 0.875 280 Q CB -0.245 28.459 28.738 -0.057 0.000 0.927 280 Q HN 0.861 nan 8.270 nan 0.000 0.450 281 S N -0.510 115.111 115.700 -0.132 0.000 2.561 281 S HA -0.044 4.426 4.470 -0.000 0.000 0.225 281 S C 0.401 174.785 174.600 -0.361 0.000 0.977 281 S CA -0.094 57.959 58.200 -0.245 0.000 0.926 281 S CB -0.043 62.957 63.200 -0.333 0.000 0.769 281 S HN 0.271 nan 8.310 nan 0.000 0.533 282 H N 1.552 120.501 119.070 -0.201 0.000 2.463 282 H HA 0.404 4.959 4.556 -0.000 0.000 0.332 282 H C -0.622 174.746 175.328 0.066 0.000 1.127 282 H CA -0.840 55.133 56.048 -0.125 0.000 1.238 282 H CB 0.943 30.523 29.762 -0.303 0.000 1.478 282 H HN 0.270 nan 8.280 nan 0.000 0.499 283 D N 1.518 122.066 120.400 0.247 0.000 2.361 283 D HA -0.003 4.637 4.640 -0.000 0.000 0.239 283 D C 0.440 176.957 176.300 0.362 0.000 1.200 283 D CA 0.104 54.257 54.000 0.255 0.000 0.915 283 D CB 0.669 41.593 40.800 0.206 0.000 1.170 283 D HN 0.463 nan 8.370 nan 0.000 0.444 284 K N -1.284 119.279 120.400 0.272 0.000 3.096 284 K HA -0.142 4.178 4.320 -0.000 0.000 0.266 284 K C -1.056 175.728 176.600 0.307 0.000 1.043 284 K CA 0.081 56.519 56.287 0.252 0.000 0.758 284 K CB -1.397 31.209 32.500 0.177 0.000 1.260 284 K HN 0.120 nan 8.250 nan 0.000 0.481 285 V N 0.714 120.807 119.914 0.298 0.000 2.409 285 V HA 0.336 4.456 4.120 -0.000 0.000 0.291 285 V C -0.257 175.943 176.094 0.178 0.000 1.020 285 V CA -0.733 61.676 62.300 0.181 0.000 0.848 285 V CB 1.054 32.951 31.823 0.123 0.000 0.990 285 V HN 0.334 nan 8.190 nan 0.000 0.430 286 W N 6.932 128.139 121.300 -0.155 0.000 2.308 286 W HA 0.638 5.298 4.660 -0.000 0.000 0.311 286 W C -1.020 175.374 176.519 -0.208 0.000 1.088 286 W CA -1.895 55.379 57.345 -0.118 0.000 1.309 286 W CB 0.819 30.156 29.460 -0.205 0.000 1.229 286 W HN 0.414 nan 8.180 nan 0.000 0.427 287 F N 5.560 125.420 119.950 -0.150 0.000 2.404 287 F HA 0.586 5.113 4.527 -0.000 0.000 0.358 287 F C 0.713 176.166 175.800 -0.577 0.000 1.120 287 F CA -0.440 57.428 58.000 -0.220 0.000 1.144 287 F CB 0.440 39.446 39.000 0.010 0.000 1.133 287 F HN 0.403 nan 8.300 nan 0.000 0.495 288 A N 4.498 126.949 122.820 -0.614 0.000 2.413 288 A HA 0.837 5.157 4.320 -0.000 0.000 0.307 288 A C -0.352 176.983 177.584 -0.416 0.000 1.087 288 A CA -1.077 50.431 52.037 -0.881 0.000 0.750 288 A CB 1.240 19.157 19.000 -1.806 0.000 1.296 288 A HN 0.756 nan 8.150 nan 0.000 0.423 289 R N 0.424 120.758 120.500 -0.276 0.000 2.531 289 R HA 0.331 4.671 4.340 -0.000 0.000 0.273 289 R C 0.895 177.071 176.300 -0.207 0.000 1.070 289 R CA -0.541 55.466 56.100 -0.154 0.000 1.112 289 R CB 0.822 31.102 30.300 -0.033 0.000 1.049 289 R HN 0.782 nan 8.270 nan 0.000 0.508 290 R N 1.294 121.676 120.500 -0.196 0.000 2.105 290 R HA -0.221 4.119 4.340 -0.000 0.000 0.239 290 R C 1.909 177.949 176.300 -0.434 0.000 1.135 290 R CA 1.725 57.601 56.100 -0.372 0.000 0.967 290 R CB -0.148 29.907 30.300 -0.408 0.000 0.861 290 R HN 0.714 nan 8.270 nan 0.000 0.442 291 E N 0.939 121.067 120.200 -0.120 0.000 2.118 291 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 291 E C 1.067 177.738 176.600 0.119 0.000 0.992 291 E CA 1.539 57.998 56.400 0.098 0.000 0.804 291 E CB 0.095 29.934 29.700 0.231 0.000 0.741 291 E HN 0.257 nan 8.360 nan 0.000 0.458 292 D N 0.453 120.913 120.400 0.100 0.000 2.117 292 D HA -0.144 4.496 4.640 -0.000 0.000 0.198 292 D C 2.072 178.608 176.300 0.394 0.000 0.982 292 D CA 0.928 55.070 54.000 0.237 0.000 0.828 292 D CB -0.206 40.709 40.800 0.192 0.000 0.967 292 D HN 0.341 nan 8.370 nan 0.000 0.464 293 I N 1.284 121.979 120.570 0.208 0.000 2.226 293 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 293 I C 2.505 178.873 176.117 0.419 0.000 1.100 293 I CA 1.036 62.556 61.300 0.366 0.000 1.374 293 I CB -0.199 37.825 38.000 0.040 0.000 1.057 293 I HN -0.075 nan 8.210 nan 0.000 0.413 294 A N 0.871 123.806 122.820 0.191 0.000 1.873 294 A HA -0.195 4.124 4.320 -0.000 0.000 0.215 294 A C 2.386 180.284 177.584 0.523 0.000 1.186 294 A CA 1.444 53.652 52.037 0.285 0.000 0.616 294 A CB -0.558 18.573 19.000 0.218 0.000 0.823 294 A HN 0.290 nan 8.150 nan 0.000 0.442 295 R N -1.640 119.109 120.500 0.416 0.000 2.091 295 R HA -0.187 4.153 4.340 -0.000 0.000 0.238 295 R C 2.273 178.845 176.300 0.453 0.000 1.136 295 R CA 1.769 58.099 56.100 0.384 0.000 0.959 295 R CB -0.561 29.917 30.300 0.297 0.000 0.856 295 R HN 0.809 nan 8.270 nan 0.000 0.437 296 H N -0.412 118.914 119.070 0.426 0.000 2.353 296 H HA -0.179 4.377 4.556 -0.000 0.000 0.300 296 H C 1.774 177.352 175.328 0.416 0.000 1.090 296 H CA 1.802 58.089 56.048 0.399 0.000 1.327 296 H CB -0.180 29.887 29.762 0.509 0.000 1.383 296 H HN 0.296 nan 8.280 nan 0.000 0.508 297 W N 0.941 122.426 121.300 0.309 0.000 2.363 297 W HA -0.188 4.472 4.660 -0.000 0.000 0.296 297 W C 1.929 178.615 176.519 0.279 0.000 1.212 297 W CA 1.644 59.109 57.345 0.200 0.000 1.260 297 W CB -0.353 29.136 29.460 0.048 0.000 1.131 297 W HN 0.461 nan 8.180 nan 0.000 0.530 298 H N -0.513 118.856 119.070 0.499 0.000 2.352 298 H HA -0.155 4.401 4.556 -0.000 0.000 0.299 298 H C 2.352 177.814 175.328 0.223 0.000 1.097 298 H CA 1.800 58.135 56.048 0.478 0.000 1.311 298 H CB -0.081 29.922 29.762 0.403 0.000 1.377 298 H HN 0.155 nan 8.280 nan 0.000 0.504 299 R N 0.225 120.850 120.500 0.209 0.000 2.062 299 R HA -0.104 4.236 4.340 -0.000 0.000 0.226 299 R C 2.335 178.549 176.300 -0.142 0.000 1.125 299 R CA 1.210 57.329 56.100 0.031 0.000 0.966 299 R CB 0.127 30.434 30.300 0.011 0.000 0.861 299 R HN 0.155 nan 8.270 nan 0.000 0.433 300 E N -0.768 119.225 120.200 -0.344 0.000 2.170 300 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 300 E C -0.092 176.040 176.600 -0.780 0.000 0.981 300 E CA 1.006 57.040 56.400 -0.610 0.000 0.830 300 E CB 0.438 29.610 29.700 -0.881 0.000 0.775 300 E HN 0.285 nan 8.360 nan 0.000 0.470 301 H N -0.086 118.741 119.070 -0.406 0.000 2.616 301 H HA 0.244 4.800 4.556 -0.000 0.000 0.229 301 H C -2.432 172.987 175.328 0.152 0.000 1.418 301 H CA -1.833 54.020 56.048 -0.325 0.000 1.248 301 H CB 0.641 29.827 29.762 -0.960 0.000 1.822 301 H HN 0.188 nan 8.280 nan 0.000 0.522 302 P HA -0.093 nan 4.420 nan 0.000 0.267 302 P C 0.396 177.672 177.300 -0.040 0.000 1.200 302 P CA -0.145 63.043 63.100 0.148 0.000 0.772 302 P CB 0.825 32.545 31.700 0.032 0.000 0.855 303 F N 1.535 121.011 119.950 -0.789 0.000 2.607 303 F HA 0.294 4.821 4.527 -0.000 0.000 0.374 303 F C 0.458 176.035 175.800 -0.371 0.000 1.104 303 F CA 0.903 58.302 58.000 -1.002 0.000 1.296 303 F CB -0.006 38.189 39.000 -1.341 0.000 1.085 303 F HN 0.495 nan 8.300 nan 0.000 0.584 304 Q N 0.000 119.104 119.800 -1.160 0.000 2.315 304 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 304 Q CA 0.000 55.316 55.803 -0.811 0.000 1.022 304 Q CB 0.000 28.519 28.738 -0.366 0.000 1.108 304 Q HN 0.000 nan 8.270 nan 0.000 0.481