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_F 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 DATA SEQUENCE E 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 0.000 175.906 175.900 0.010 0.000 1.272 5 Y CA 0.000 58.105 58.100 0.009 0.000 1.940 5 Y CB 0.000 38.465 38.460 0.007 0.000 1.050 6 P HA 0.208 nan 4.420 nan 0.000 0.241 6 P C -0.366 176.763 177.300 -0.285 0.000 1.191 6 P CA 0.471 63.435 63.100 -0.227 0.000 0.771 6 P CB 0.396 31.994 31.700 -0.170 0.000 0.929 7 R N 0.822 120.987 120.500 -0.558 0.000 2.404 7 R HA 0.321 4.661 4.340 0.000 0.000 0.291 7 R C -0.337 175.899 176.300 -0.108 0.000 1.025 7 R CA -0.575 55.328 56.100 -0.329 0.000 0.991 7 R CB 0.656 30.726 30.300 -0.383 0.000 1.053 7 R HN -0.115 nan 8.270 nan 0.000 0.479 8 D N 3.525 123.896 120.400 -0.049 0.000 2.467 8 D HA 0.106 4.746 4.640 0.000 0.000 0.220 8 D C 0.507 176.797 176.300 -0.017 0.000 1.103 8 D CA -0.202 53.785 54.000 -0.021 0.000 0.886 8 D CB 0.742 41.498 40.800 -0.073 0.000 1.025 8 D HN 0.453 nan 8.370 nan 0.000 0.514 9 L N 3.254 124.510 121.223 0.054 0.000 2.492 9 L HA 0.104 4.444 4.340 0.000 0.000 0.223 9 L C 1.865 178.740 176.870 0.008 0.000 1.132 9 L CA 0.404 55.274 54.840 0.050 0.000 0.850 9 L CB 0.076 42.198 42.059 0.104 0.000 0.966 9 L HN 0.481 nan 8.230 nan 0.000 0.454 10 I N -1.388 119.176 120.570 -0.011 0.000 2.729 10 I HA 0.126 4.296 4.170 0.000 0.000 0.256 10 I C 1.856 177.937 176.117 -0.060 0.000 1.115 10 I CA 0.626 61.917 61.300 -0.016 0.000 1.446 10 I CB -0.453 37.549 38.000 0.004 0.000 1.176 10 I HN 0.322 nan 8.210 nan 0.000 0.446 11 G N 1.219 109.932 108.800 -0.144 0.000 2.611 11 G HA2 -0.371 3.589 3.960 0.000 0.000 0.301 11 G HA3 -0.371 3.589 3.960 0.000 0.000 0.301 11 G C 0.418 175.205 174.900 -0.187 0.000 1.233 11 G CA 0.840 45.762 45.100 -0.296 0.000 0.993 11 G HN 0.251 nan 8.290 nan 0.000 0.553 12 Y N 2.842 123.114 120.300 -0.048 0.000 2.546 12 Y HA 0.351 4.901 4.550 -0.000 0.000 0.287 12 Y C 2.447 178.350 175.900 0.004 0.000 1.158 12 Y CA 1.413 59.514 58.100 0.001 0.000 1.307 12 Y CB -0.562 37.905 38.460 0.012 0.000 1.036 12 Y HN 1.575 nan 8.280 nan 0.000 0.532 13 G N 1.003 109.879 108.800 0.126 0.000 2.594 13 G HA2 -0.450 3.510 3.960 0.000 0.000 0.297 13 G HA3 -0.450 3.510 3.960 0.000 0.000 0.297 13 G C 0.931 175.880 174.900 0.081 0.000 1.273 13 G CA 0.508 45.656 45.100 0.080 0.000 0.974 13 G HN 0.482 nan 8.290 nan 0.000 0.552 14 N N 1.480 120.213 118.700 0.055 0.000 2.434 14 N HA 0.014 4.754 4.740 0.000 0.000 0.196 14 N C 0.085 175.613 175.510 0.029 0.000 1.183 14 N CA 0.116 53.188 53.050 0.036 0.000 0.849 14 N CB -0.283 38.217 38.487 0.022 0.000 0.992 14 N HN 0.391 nan 8.380 nan 0.000 0.460 15 N N 1.791 120.521 118.700 0.050 0.000 2.818 15 N HA 0.215 4.955 4.740 0.000 0.000 0.301 15 N C -2.696 172.796 175.510 -0.029 0.000 1.821 15 N CA -0.831 52.232 53.050 0.022 0.000 0.930 15 N CB 1.313 39.824 38.487 0.041 0.000 1.263 15 N HN 0.274 nan 8.380 nan 0.000 0.487 16 P HA 0.196 nan 4.420 nan 0.000 0.271 16 P C -2.461 174.622 177.300 -0.362 0.000 1.218 16 P CA -0.735 62.137 63.100 -0.380 0.000 0.780 16 P CB 0.149 31.705 31.700 -0.241 0.000 0.901 17 P HA 0.032 nan 4.420 nan 0.000 0.271 17 P C -0.108 177.063 177.300 -0.215 0.000 1.218 17 P CA 0.134 63.090 63.100 -0.241 0.000 0.780 17 P CB 0.348 31.930 31.700 -0.197 0.000 0.901 18 H N 4.934 123.842 119.070 -0.270 0.000 2.819 18 H HA 0.087 4.643 4.556 0.000 0.000 0.303 18 H C -1.483 173.527 175.328 -0.530 0.000 1.058 18 H CA -1.754 54.024 56.048 -0.449 0.000 1.471 18 H CB 0.814 30.222 29.762 -0.589 0.000 1.480 18 H HN 0.252 nan 8.280 nan 0.000 0.517 19 P HA -0.065 nan 4.420 nan 0.000 0.229 19 P C -0.566 176.678 177.300 -0.094 0.000 1.160 19 P CA 0.505 63.283 63.100 -0.537 0.000 0.777 19 P CB 0.178 31.006 31.700 -1.452 0.000 0.814 20 H N -2.284 116.864 119.070 0.131 0.000 2.591 20 H HA -0.147 4.409 4.556 0.000 0.000 0.325 20 H C -0.435 174.986 175.328 0.155 0.000 1.096 20 H CA -0.189 55.920 56.048 0.101 0.000 1.108 20 H CB -2.498 27.246 29.762 -0.030 0.000 1.590 20 H HN 0.334 nan 8.280 nan 0.000 0.399 21 W N 0.931 122.327 121.300 0.160 0.000 2.148 21 W HA 0.151 4.811 4.660 -0.000 0.000 0.347 21 W C -1.552 174.747 176.519 -0.368 0.000 1.288 21 W CA -2.203 55.004 57.345 -0.230 0.000 1.252 21 W CB 0.090 29.499 29.460 -0.084 0.000 1.156 21 W HN 0.154 nan 8.180 nan 0.000 0.580 22 P HA -0.037 nan 4.420 nan 0.000 0.263 22 P C 0.641 177.779 177.300 -0.270 0.000 1.175 22 P CA 1.758 64.566 63.100 -0.486 0.000 0.761 22 P CB 0.219 31.322 31.700 -0.995 0.000 0.794 23 G N 2.827 111.563 108.800 -0.106 0.000 2.153 23 G HA2 -0.315 3.645 3.960 0.000 0.000 0.252 23 G HA3 -0.315 3.645 3.960 0.000 0.000 0.252 23 G C 0.440 175.366 174.900 0.045 0.000 0.994 23 G CA 0.384 45.476 45.100 -0.014 0.000 0.698 23 G HN 0.677 nan 8.290 nan 0.000 0.521 24 D N -1.465 118.973 120.400 0.065 0.000 2.701 24 D HA -0.052 4.588 4.640 0.000 0.000 0.235 24 D C 0.980 177.372 176.300 0.153 0.000 1.155 24 D CA 1.838 55.910 54.000 0.120 0.000 0.649 24 D CB -1.200 39.652 40.800 0.088 0.000 1.050 24 D HN 1.799 nan 8.370 nan 0.000 0.425 25 A N 0.256 123.196 122.820 0.201 0.000 2.498 25 A HA 0.234 4.554 4.320 0.000 0.000 0.239 25 A C 1.470 179.205 177.584 0.252 0.000 1.068 25 A CA 0.355 52.528 52.037 0.227 0.000 0.766 25 A CB 0.420 19.565 19.000 0.242 0.000 1.003 25 A HN 0.422 nan 8.150 nan 0.000 0.497 26 R N 0.660 121.215 120.500 0.092 0.000 2.276 26 R HA 0.307 4.647 4.340 0.000 0.000 0.203 26 R C 0.158 176.458 176.300 0.001 0.000 1.017 26 R CA 0.735 56.787 56.100 -0.081 0.000 1.010 26 R CB 0.024 30.007 30.300 -0.528 0.000 0.900 26 R HN 0.748 nan 8.270 nan 0.000 0.469 27 I N -0.852 119.774 120.570 0.093 0.000 2.787 27 I HA 0.356 4.526 4.170 0.000 0.000 0.294 27 I C -1.876 174.138 176.117 -0.172 0.000 1.365 27 I CA -0.918 60.384 61.300 0.004 0.000 1.029 27 I CB 1.999 39.902 38.000 -0.162 0.000 1.313 27 I HN -0.121 nan 8.210 nan 0.000 0.431 28 A N 7.211 129.784 122.820 -0.410 0.000 2.303 28 A HA 0.797 5.117 4.320 0.000 0.000 0.320 28 A C -1.591 175.709 177.584 -0.473 0.000 1.192 28 A CA -0.400 51.239 52.037 -0.664 0.000 0.821 28 A CB 0.968 19.135 19.000 -1.388 0.000 1.188 28 A HN 0.471 nan 8.150 nan 0.000 0.492 29 L N 1.813 122.754 121.223 -0.470 0.000 2.296 29 L HA 0.583 4.923 4.340 0.000 0.000 0.286 29 L C 0.637 177.295 176.870 -0.353 0.000 1.023 29 L CA 0.088 54.701 54.840 -0.379 0.000 0.812 29 L CB 1.867 43.731 42.059 -0.325 0.000 1.223 29 L HN 0.591 nan 8.230 nan 0.000 0.421 30 S N 3.701 119.186 115.700 -0.358 0.000 2.577 30 S HA 0.573 5.043 4.470 0.000 0.000 0.294 30 S C -0.684 173.749 174.600 -0.277 0.000 1.161 30 S CA -0.508 57.525 58.200 -0.278 0.000 1.143 30 S CB -0.226 62.806 63.200 -0.280 0.000 0.991 30 S HN 0.265 nan 8.310 nan 0.000 0.475 31 F N 3.490 123.399 119.950 -0.068 0.000 2.456 31 F HA 0.429 4.956 4.527 0.000 0.000 0.358 31 F C 0.346 175.979 175.800 -0.278 0.000 1.095 31 F CA -0.345 57.615 58.000 -0.067 0.000 1.216 31 F CB 1.175 40.226 39.000 0.084 0.000 1.125 31 F HN 0.179 nan 8.300 nan 0.000 0.549 32 V N 5.455 125.269 119.914 -0.166 0.000 2.444 32 V HA 0.331 4.451 4.120 0.000 0.000 0.294 32 V C -0.884 174.961 176.094 -0.414 0.000 1.022 32 V CA -0.778 61.248 62.300 -0.456 0.000 0.850 32 V CB 1.789 33.195 31.823 -0.695 0.000 0.992 32 V HN 0.472 nan 8.190 nan 0.000 0.426 33 L N 6.058 127.000 121.223 -0.469 0.000 2.276 33 L HA 0.531 4.871 4.340 0.000 0.000 0.286 33 L C 0.177 176.868 176.870 -0.298 0.000 1.024 33 L CA 0.106 54.731 54.840 -0.359 0.000 0.826 33 L CB 0.946 42.777 42.059 -0.380 0.000 1.211 33 L HN 0.577 nan 8.230 nan 0.000 0.422 34 N N 4.135 122.659 118.700 -0.294 0.000 2.520 34 N HA 0.065 4.805 4.740 0.000 0.000 0.273 34 N C -1.419 174.084 175.510 -0.011 0.000 1.155 34 N CA 0.008 52.985 53.050 -0.121 0.000 0.967 34 N CB 0.977 39.333 38.487 -0.219 0.000 1.092 34 N HN 0.540 nan 8.380 nan 0.000 0.457 35 Y N 1.316 121.598 120.300 -0.031 0.000 2.526 35 Y HA 0.207 4.757 4.550 0.000 0.000 0.328 35 Y C 0.278 176.142 175.900 -0.060 0.000 0.995 35 Y CA -0.310 57.744 58.100 -0.077 0.000 1.304 35 Y CB 0.636 39.040 38.460 -0.094 0.000 1.096 35 Y HN 0.584 nan 8.280 nan 0.000 0.499 36 E N 1.914 121.765 120.200 -0.581 0.000 2.474 36 E HA 0.067 4.417 4.350 0.000 0.000 0.215 36 E C -0.454 175.883 176.600 -0.438 0.000 0.867 36 E CA -0.028 56.066 56.400 -0.511 0.000 1.135 36 E CB 0.620 29.824 29.700 -0.826 0.000 1.147 36 E HN 0.541 nan 8.360 nan 0.000 0.534 37 E N 0.510 120.369 120.200 -0.568 0.000 2.415 37 E HA 0.250 4.600 4.350 0.000 0.000 0.260 37 E C 0.773 177.255 176.600 -0.197 0.000 1.016 37 E CA 1.055 57.313 56.400 -0.237 0.000 0.924 37 E CB 0.626 30.159 29.700 -0.278 0.000 0.961 37 E HN 0.336 nan 8.360 nan 0.000 0.459 38 G N 2.183 110.984 108.800 0.001 0.000 2.195 38 G HA2 -0.221 3.739 3.960 0.000 0.000 0.224 38 G HA3 -0.221 3.739 3.960 0.000 0.000 0.224 38 G C 0.836 175.592 174.900 -0.240 0.000 0.990 38 G CA -0.062 45.025 45.100 -0.022 0.000 0.639 38 G HN 0.762 nan 8.290 nan 0.000 0.514 39 G N 0.249 108.961 108.800 -0.147 0.000 3.228 39 G HA2 0.462 4.422 3.960 0.000 0.000 0.245 39 G HA3 0.462 4.422 3.960 0.000 0.000 0.245 39 G C 0.622 175.564 174.900 0.071 0.000 1.051 39 G CA 0.998 45.993 45.100 -0.175 0.000 0.809 39 G HN 0.782 nan 8.290 nan 0.000 0.531 40 E N 0.913 121.237 120.200 0.206 0.000 2.605 40 E HA 0.200 4.550 4.350 0.000 0.000 0.255 40 E C -0.498 176.234 176.600 0.219 0.000 1.369 40 E CA -0.502 56.080 56.400 0.303 0.000 1.017 40 E CB 0.707 30.444 29.700 0.062 0.000 1.086 40 E HN 0.016 nan 8.360 nan 0.000 0.605 41 R N -0.807 119.745 120.500 0.087 0.000 2.489 41 R HA 0.268 4.608 4.340 0.000 0.000 0.287 41 R C -0.498 175.738 176.300 -0.107 0.000 1.053 41 R CA 0.056 56.156 56.100 0.001 0.000 1.036 41 R CB 0.167 30.447 30.300 -0.034 0.000 0.966 41 R HN 0.515 nan 8.270 nan 0.000 0.432 42 C N 2.858 122.060 119.300 -0.163 0.000 3.199 42 C HA 0.059 4.519 4.460 0.000 0.000 0.392 42 C C 1.553 176.417 174.990 -0.209 0.000 1.050 42 C CA -0.736 58.092 59.018 -0.318 0.000 1.222 42 C CB 0.848 28.096 27.740 -0.821 0.000 1.595 42 C HN 0.836 nan 8.230 nan 0.000 0.560 43 V N 3.645 123.478 119.914 -0.135 0.000 2.568 43 V HA -0.141 3.979 4.120 0.000 0.000 0.253 43 V C 1.729 177.787 176.094 -0.061 0.000 1.072 43 V CA 2.206 64.463 62.300 -0.071 0.000 1.084 43 V CB -0.927 30.868 31.823 -0.047 0.000 0.676 43 V HN 0.848 nan 8.190 nan 0.000 0.469 44 L N -0.122 121.027 121.223 -0.123 0.000 2.456 44 L HA -0.026 4.314 4.340 0.000 0.000 0.224 44 L C 2.283 179.211 176.870 0.097 0.000 1.148 44 L CA 1.526 56.339 54.840 -0.044 0.000 0.825 44 L CB -0.816 41.202 42.059 -0.068 0.000 0.937 44 L HN 0.490 nan 8.230 nan 0.000 0.450 45 H N -1.162 117.901 119.070 -0.012 0.000 2.586 45 H HA 0.206 4.762 4.556 0.000 0.000 0.273 45 H C 1.541 176.863 175.328 -0.011 0.000 0.997 45 H CA 0.212 56.248 56.048 -0.021 0.000 1.177 45 H CB 0.676 30.411 29.762 -0.045 0.000 1.471 45 H HN 0.376 nan 8.280 nan 0.000 0.538 46 G N 1.090 109.949 108.800 0.100 0.000 2.175 46 G HA2 -0.239 3.721 3.960 0.000 0.000 0.244 46 G HA3 -0.239 3.721 3.960 0.000 0.000 0.244 46 G C -0.129 174.796 174.900 0.042 0.000 0.982 46 G CA 0.049 45.188 45.100 0.066 0.000 0.641 46 G HN 0.339 nan 8.290 nan 0.000 0.527 47 D N 0.202 120.620 120.400 0.030 0.000 2.358 47 D HA 0.334 4.974 4.640 0.000 0.000 0.244 47 D C 1.612 177.903 176.300 -0.015 0.000 1.163 47 D CA 0.403 54.405 54.000 0.002 0.000 0.945 47 D CB 0.667 41.461 40.800 -0.010 0.000 1.152 47 D HN 0.538 nan 8.370 nan 0.000 0.451 48 K N -0.648 119.738 120.400 -0.023 0.000 2.418 48 K HA -0.007 4.313 4.320 0.000 0.000 0.195 48 K C 0.454 177.035 176.600 -0.032 0.000 1.035 48 K CA 0.511 56.782 56.287 -0.026 0.000 1.003 48 K CB 0.332 32.814 32.500 -0.031 0.000 0.793 48 K HN 0.574 nan 8.250 nan 0.000 0.494 49 E N 0.564 120.741 120.200 -0.037 0.000 2.430 49 E HA 0.203 4.553 4.350 0.000 0.000 0.279 49 E C -1.227 175.351 176.600 -0.038 0.000 1.003 49 E CA -1.102 55.277 56.400 -0.035 0.000 0.801 49 E CB 1.239 30.919 29.700 -0.035 0.000 1.313 49 E HN 0.096 nan 8.360 nan 0.000 0.459 50 S N 0.369 116.057 115.700 -0.020 0.000 2.632 50 S HA 0.261 4.731 4.470 0.000 0.000 0.267 50 S C 0.243 174.842 174.600 -0.001 0.000 1.276 50 S CA -0.690 57.504 58.200 -0.010 0.000 0.998 50 S CB 1.192 64.427 63.200 0.058 0.000 0.953 50 S HN 0.607 nan 8.310 nan 0.000 0.547 51 E N -0.159 120.024 120.200 -0.029 0.000 2.390 51 E HA 0.539 4.889 4.350 0.000 0.000 0.261 51 E C 0.274 176.924 176.600 0.084 0.000 1.076 51 E CA 0.265 56.660 56.400 -0.007 0.000 0.905 51 E CB 1.022 30.622 29.700 -0.166 0.000 0.984 51 E HN 0.781 nan 8.360 nan 0.000 0.427 52 A N 3.639 126.554 122.820 0.159 0.000 2.530 52 A HA 0.197 4.517 4.320 0.000 0.000 0.214 52 A C -0.322 177.449 177.584 0.310 0.000 1.352 52 A CA -0.347 51.810 52.037 0.199 0.000 1.035 52 A CB 0.130 19.219 19.000 0.148 0.000 1.296 52 A HN 0.458 nan 8.150 nan 0.000 0.563 53 F N 1.031 121.098 119.950 0.195 0.000 2.379 53 F HA 0.566 5.093 4.527 -0.000 0.000 0.332 53 F C 0.633 176.657 175.800 0.372 0.000 1.096 53 F CA -1.273 56.878 58.000 0.251 0.000 1.105 53 F CB 0.686 39.820 39.000 0.224 0.000 1.189 53 F HN 0.129 nan 8.300 nan 0.000 0.515 54 L N 4.047 125.142 121.223 -0.213 0.000 3.746 54 L HA -0.259 4.081 4.340 0.000 0.000 0.542 54 L C -0.335 176.458 176.870 -0.129 0.000 1.268 54 L CA 0.721 55.395 54.840 -0.275 0.000 0.818 54 L CB -2.130 39.700 42.059 -0.382 0.000 1.472 54 L HN 0.706 nan 8.230 nan 0.000 0.843 55 S N -2.363 113.298 115.700 -0.065 0.000 2.705 55 S HA 0.745 5.215 4.470 0.000 0.000 0.280 55 S C -0.214 174.345 174.600 -0.068 0.000 1.174 55 S CA -1.249 56.908 58.200 -0.072 0.000 0.823 55 S CB 2.568 65.803 63.200 0.058 0.000 1.162 55 S HN 0.219 nan 8.310 nan 0.000 0.487 59 A N 0.653 123.500 122.820 0.045 0.000 2.589 59 A HA 0.900 5.220 4.320 0.000 0.000 0.283 59 A C 1.003 178.629 177.584 0.070 0.000 1.187 59 A CA 0.473 52.540 52.037 0.051 0.000 0.957 59 A CB -0.053 18.968 19.000 0.036 0.000 1.175 59 A HN 1.651 nan 8.150 nan 0.000 0.532 60 A N 0.377 123.253 122.820 0.093 0.000 2.520 60 A HA 0.478 4.798 4.320 0.000 0.000 0.235 60 A C 0.173 177.826 177.584 0.114 0.000 1.065 60 A CA 0.416 52.531 52.037 0.129 0.000 0.764 60 A CB 0.158 19.249 19.000 0.153 0.000 1.002 60 A HN 0.438 nan 8.150 nan 0.000 0.502 61 Q N 0.664 120.526 119.800 0.104 0.000 2.387 61 Q HA 0.484 4.824 4.340 0.000 0.000 0.273 61 Q C -2.664 173.377 176.000 0.070 0.000 1.089 61 Q CA -1.946 53.898 55.803 0.068 0.000 0.824 61 Q CB 1.325 30.081 28.738 0.031 0.000 1.367 61 Q HN 0.487 nan 8.270 nan 0.000 0.443 62 P HA 0.165 nan 4.420 nan 0.000 0.271 62 P C -0.650 176.650 177.300 -0.000 0.000 1.216 62 P CA 0.038 63.156 63.100 0.031 0.000 0.776 62 P CB 0.462 32.163 31.700 0.000 0.000 0.881 63 L N 3.176 124.393 121.223 -0.009 0.000 2.282 63 L HA 0.273 4.613 4.340 0.000 0.000 0.288 63 L C 0.555 177.403 176.870 -0.037 0.000 1.033 63 L CA -1.000 53.813 54.840 -0.046 0.000 0.807 63 L CB 1.023 43.028 42.059 -0.091 0.000 1.209 63 L HN 0.221 nan 8.230 nan 0.000 0.423 64 Q N 2.455 122.232 119.800 -0.039 0.000 2.286 64 Q HA 0.172 4.512 4.340 0.000 0.000 0.267 64 Q C 1.166 177.146 176.000 -0.033 0.000 1.028 64 Q CA 0.637 56.419 55.803 -0.035 0.000 0.901 64 Q CB 0.966 29.683 28.738 -0.035 0.000 1.183 64 Q HN 0.932 nan 8.270 nan 0.000 0.392 65 G N 1.493 110.275 108.800 -0.030 0.000 2.168 65 G HA2 -0.271 3.689 3.960 0.000 0.000 0.263 65 G HA3 -0.271 3.689 3.960 0.000 0.000 0.263 65 G C 0.188 175.072 174.900 -0.026 0.000 0.977 65 G CA 0.545 45.629 45.100 -0.027 0.000 0.659 65 G HN 0.734 nan 8.290 nan 0.000 0.533 66 V N -4.328 115.568 119.914 -0.029 0.000 3.141 66 V HA 0.876 4.996 4.120 0.000 0.000 0.312 66 V C 0.197 176.278 176.094 -0.021 0.000 1.157 66 V CA -1.950 60.334 62.300 -0.027 0.000 1.041 66 V CB 1.552 33.356 31.823 -0.033 0.000 1.071 66 V HN 0.294 nan 8.190 nan 0.000 0.441 67 R N 0.707 121.201 120.500 -0.010 0.000 2.357 67 R HA 0.499 4.839 4.340 0.000 0.000 0.296 67 R C -0.322 176.016 176.300 0.063 0.000 1.052 67 R CA -0.365 55.740 56.100 0.009 0.000 0.988 67 R CB 0.839 31.139 30.300 0.001 0.000 1.025 67 R HN 0.960 nan 8.270 nan 0.000 0.469 73 S N 1.041 116.776 115.700 0.058 0.000 2.368 73 S HA -0.021 4.449 4.470 0.000 0.000 0.225 73 S C 1.979 176.639 174.600 0.100 0.000 1.030 73 S CA 1.040 59.284 58.200 0.073 0.000 0.999 73 S CB -0.069 63.157 63.200 0.044 0.000 0.844 73 S HN 0.167 nan 8.310 nan 0.000 0.459 74 L N -0.362 120.911 121.223 0.083 0.000 2.083 74 L HA -0.093 4.247 4.340 0.000 0.000 0.209 74 L C 2.210 179.118 176.870 0.063 0.000 1.083 74 L CA 1.290 56.163 54.840 0.056 0.000 0.752 74 L CB -0.551 41.516 42.059 0.014 0.000 0.899 74 L HN 0.350 nan 8.230 nan 0.000 0.433 75 Y N 0.456 120.755 120.300 -0.002 0.000 2.200 75 Y HA -0.220 4.330 4.550 -0.000 0.000 0.290 75 Y C 2.552 178.458 175.900 0.011 0.000 1.137 75 Y CA 1.314 59.406 58.100 -0.014 0.000 1.163 75 Y CB -0.245 38.200 38.460 -0.024 0.000 0.988 75 Y HN 0.192 nan 8.280 nan 0.000 0.518 76 E N -1.306 118.997 120.200 0.172 0.000 2.209 76 E HA -0.282 4.068 4.350 0.000 0.000 0.196 76 E C 1.719 178.379 176.600 0.101 0.000 0.993 76 E CA 1.256 57.728 56.400 0.120 0.000 0.819 76 E CB -0.411 29.356 29.700 0.112 0.000 0.745 76 E HN 0.545 nan 8.360 nan 0.000 0.477 77 Y N 1.054 121.355 120.300 0.002 0.000 2.151 77 Y HA -0.228 4.322 4.550 0.000 0.000 0.284 77 Y C 2.330 178.218 175.900 -0.021 0.000 1.166 77 Y CA 1.880 59.973 58.100 -0.011 0.000 1.163 77 Y CB -0.586 37.848 38.460 -0.044 0.000 0.974 77 Y HN 0.017 nan 8.280 nan 0.000 0.511 78 G N -1.231 107.584 108.800 0.025 0.000 2.418 78 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 78 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 78 G C 1.782 176.640 174.900 -0.069 0.000 1.158 78 G CA 1.269 46.331 45.100 -0.063 0.000 0.771 78 G HN 0.525 nan 8.290 nan 0.000 0.545 79 S N 0.058 115.747 115.700 -0.018 0.000 2.446 79 S HA 0.100 4.570 4.470 0.000 0.000 0.225 79 S C 2.209 176.855 174.600 0.076 0.000 1.016 79 S CA 0.566 58.819 58.200 0.088 0.000 0.943 79 S CB -0.072 63.201 63.200 0.122 0.000 0.786 79 S HN 0.412 nan 8.310 nan 0.000 0.508 80 R N 0.959 121.479 120.500 0.033 0.000 2.080 80 R HA 0.359 4.699 4.340 0.000 0.000 0.222 80 R C 2.277 178.632 176.300 0.092 0.000 1.107 80 R CA 1.184 57.331 56.100 0.078 0.000 0.980 80 R CB -0.218 30.094 30.300 0.020 0.000 0.879 80 R HN 0.532 nan 8.270 nan 0.000 0.439 81 A N -0.580 122.134 122.820 -0.177 0.000 1.917 81 A HA 0.259 4.579 4.320 0.000 0.000 0.200 81 A C 2.091 179.531 177.584 -0.240 0.000 1.671 81 A CA 0.468 52.356 52.037 -0.249 0.000 1.034 81 A CB -0.612 18.015 19.000 -0.621 0.000 1.057 81 A HN 0.311 nan 8.150 nan 0.000 0.507 82 G N -0.125 108.416 108.800 -0.432 0.000 2.418 82 G HA2 -0.116 3.844 3.960 0.000 0.000 0.217 82 G HA3 -0.116 3.844 3.960 0.000 0.000 0.217 82 G C 1.591 176.440 174.900 -0.084 0.000 1.158 82 G CA 1.461 46.464 45.100 -0.162 0.000 0.771 82 G HN 0.601 nan 8.290 nan 0.000 0.545 83 V N -0.129 119.691 119.914 -0.156 0.000 2.332 83 V HA -0.151 3.969 4.120 0.000 0.000 0.248 83 V C 2.413 178.338 176.094 -0.281 0.000 1.055 83 V CA 2.161 64.306 62.300 -0.258 0.000 1.038 83 V CB -0.392 31.195 31.823 -0.393 0.000 0.651 83 V HN 0.628 nan 8.190 nan 0.000 0.450 84 W N 0.076 121.351 121.300 -0.040 0.000 2.388 84 W HA -0.087 4.573 4.660 0.000 0.000 0.294 84 W C 2.724 179.234 176.519 -0.015 0.000 1.212 84 W CA 1.441 58.767 57.345 -0.032 0.000 1.271 84 W CB -0.371 29.059 29.460 -0.049 0.000 1.126 84 W HN 0.113 nan 8.180 nan 0.000 0.535 85 R N 0.785 121.389 120.500 0.174 0.000 2.091 85 R HA -0.178 4.162 4.340 0.000 0.000 0.238 85 R C 1.937 178.296 176.300 0.098 0.000 1.136 85 R CA 1.705 57.870 56.100 0.108 0.000 0.959 85 R CB -0.633 29.709 30.300 0.070 0.000 0.856 85 R HN 0.239 nan 8.270 nan 0.000 0.437 86 L N 0.379 121.656 121.223 0.090 0.000 2.056 86 L HA -0.147 4.193 4.340 0.000 0.000 0.207 86 L C 2.431 179.430 176.870 0.216 0.000 1.078 86 L CA 0.987 55.917 54.840 0.149 0.000 0.749 86 L CB -0.391 41.736 42.059 0.113 0.000 0.901 86 L HN 0.255 nan 8.230 nan 0.000 0.433 87 L N -0.234 121.060 121.223 0.118 0.000 2.046 87 L HA -0.229 4.111 4.340 0.000 0.000 0.208 87 L C 2.630 179.622 176.870 0.203 0.000 1.077 87 L CA 1.415 56.349 54.840 0.156 0.000 0.747 87 L CB -0.542 41.573 42.059 0.094 0.000 0.896 87 L HN 0.243 nan 8.230 nan 0.000 0.432 88 K N -0.170 120.332 120.400 0.169 0.000 2.097 88 K HA -0.207 4.113 4.320 0.000 0.000 0.206 88 K C 2.029 178.660 176.600 0.052 0.000 1.049 88 K CA 1.149 57.503 56.287 0.111 0.000 0.933 88 K CB -0.280 32.274 32.500 0.090 0.000 0.717 88 K HN 0.104 nan 8.250 nan 0.000 0.442 89 L N 0.480 121.721 121.223 0.030 0.000 1.994 89 L HA -0.126 4.214 4.340 0.000 0.000 0.208 89 L C 1.894 178.628 176.870 -0.227 0.000 1.071 89 L CA 1.742 56.508 54.840 -0.123 0.000 0.745 89 L CB -0.533 41.411 42.059 -0.192 0.000 0.892 89 L HN 0.009 nan 8.230 nan 0.000 0.431 90 F N 0.046 119.957 119.950 -0.065 0.000 2.234 90 F HA -0.127 4.400 4.527 -0.000 0.000 0.299 90 F C 2.517 178.302 175.800 -0.025 0.000 1.087 90 F CA 1.674 59.626 58.000 -0.079 0.000 1.340 90 F CB -0.461 38.494 39.000 -0.076 0.000 1.031 90 F HN 0.131 nan 8.300 nan 0.000 0.500 91 K N 0.968 121.463 120.400 0.159 0.000 2.001 91 K HA -0.209 4.111 4.320 0.000 0.000 0.208 91 K C 2.356 178.951 176.600 -0.008 0.000 1.048 91 K CA 1.480 57.811 56.287 0.074 0.000 0.932 91 K CB -0.224 32.320 32.500 0.074 0.000 0.715 91 K HN 0.072 nan 8.250 nan 0.000 0.437 92 R N 0.111 120.590 120.500 -0.036 0.000 2.103 92 R HA -0.122 4.218 4.340 0.000 0.000 0.242 92 R C 1.665 177.895 176.300 -0.117 0.000 1.142 92 R CA 1.595 57.651 56.100 -0.073 0.000 0.960 92 R CB -0.048 30.204 30.300 -0.080 0.000 0.858 92 R HN 0.100 nan 8.270 nan 0.000 0.439 93 R N 0.491 120.885 120.500 -0.176 0.000 2.310 93 R HA 0.001 4.341 4.340 0.000 0.000 0.202 93 R C 0.316 176.477 176.300 -0.233 0.000 0.933 93 R CA 0.414 56.366 56.100 -0.246 0.000 1.054 93 R CB -0.903 29.165 30.300 -0.386 0.000 0.985 93 R HN 0.363 nan 8.270 nan 0.000 0.489 94 N N 0.356 118.974 118.700 -0.138 0.000 2.725 94 N HA -0.168 4.572 4.740 0.000 0.000 0.251 94 N C -1.593 173.838 175.510 -0.133 0.000 1.031 94 N CA 0.375 53.365 53.050 -0.100 0.000 0.720 94 N CB -0.966 37.462 38.487 -0.098 0.000 0.930 94 N HN -0.071 nan 8.380 nan 0.000 0.543 95 V N 1.544 121.415 119.914 -0.073 0.000 2.409 95 V HA 0.544 4.664 4.120 0.000 0.000 0.291 95 V C -1.919 174.308 176.094 0.222 0.000 1.020 95 V CA -1.384 60.899 62.300 -0.028 0.000 0.848 95 V CB 1.897 33.609 31.823 -0.185 0.000 0.990 95 V HN 0.167 nan 8.190 nan 0.000 0.430 96 P HA 0.408 nan 4.420 nan 0.000 0.275 96 P C -0.870 176.500 177.300 0.116 0.000 1.228 96 P CA -0.239 62.998 63.100 0.228 0.000 0.786 96 P CB 0.895 32.672 31.700 0.129 0.000 0.927 97 L N 1.062 122.298 121.223 0.020 0.000 2.333 97 L HA 0.495 4.835 4.340 0.000 0.000 0.269 97 L C 0.391 177.149 176.870 -0.186 0.000 1.010 97 L CA -0.523 54.104 54.840 -0.355 0.000 0.818 97 L CB 1.933 43.423 42.059 -0.947 0.000 1.306 97 L HN 0.223 nan 8.230 nan 0.000 0.430 98 T N 1.466 115.880 114.554 -0.233 0.000 2.767 98 T HA 0.406 4.756 4.350 0.000 0.000 0.284 98 T C -0.356 174.171 174.700 -0.287 0.000 0.973 98 T CA -0.345 61.649 62.100 -0.176 0.000 0.996 98 T CB 1.379 70.162 68.868 -0.142 0.000 0.927 98 T HN 0.153 nan 8.240 nan 0.000 0.456 99 V N 5.116 124.945 119.914 -0.142 0.000 2.350 99 V HA 0.329 4.449 4.120 0.000 0.000 0.276 99 V C -0.413 175.731 176.094 0.082 0.000 1.028 99 V CA -0.812 61.411 62.300 -0.129 0.000 0.860 99 V CB 0.407 32.174 31.823 -0.093 0.000 0.990 99 V HN 0.722 nan 8.190 nan 0.000 0.453 100 F N 4.180 124.035 119.950 -0.159 0.000 2.509 100 F HA 0.496 5.023 4.527 -0.000 0.000 0.350 100 F C 0.837 176.668 175.800 0.052 0.000 1.220 100 F CA -1.190 56.713 58.000 -0.161 0.000 1.151 100 F CB 0.256 38.989 39.000 -0.446 0.000 1.379 100 F HN 0.521 nan 8.300 nan 0.000 0.610 101 A N 4.144 127.110 122.820 0.244 0.000 2.252 101 A HA 0.582 4.902 4.320 0.000 0.000 0.309 101 A C -0.324 177.362 177.584 0.171 0.000 1.285 101 A CA -0.573 51.594 52.037 0.216 0.000 0.900 101 A CB 0.314 19.397 19.000 0.139 0.000 1.157 101 A HN 0.358 nan 8.150 nan 0.000 0.536 102 V N 3.256 123.257 119.914 0.144 0.000 2.508 102 V HA 0.354 4.474 4.120 0.000 0.000 0.281 102 V C 1.256 177.388 176.094 0.063 0.000 1.041 102 V CA 0.241 62.561 62.300 0.032 0.000 1.016 102 V CB 0.320 32.110 31.823 -0.056 0.000 0.984 102 V HN 1.111 nan 8.190 nan 0.000 0.478 106 A N 0.339 123.289 122.820 0.218 0.000 1.883 106 A HA -0.221 4.099 4.320 0.000 0.000 0.217 106 A C 1.946 179.590 177.584 0.100 0.000 1.186 106 A CA 2.145 54.276 52.037 0.156 0.000 0.624 106 A CB -0.809 18.256 19.000 0.109 0.000 0.822 106 A HN 0.636 nan 8.150 nan 0.000 0.444 107 Q N -0.959 118.893 119.800 0.088 0.000 2.181 107 Q HA -0.166 4.174 4.340 0.000 0.000 0.205 107 Q C 2.155 178.194 176.000 0.065 0.000 0.980 107 Q CA 1.485 57.331 55.803 0.071 0.000 0.862 107 Q CB -0.158 28.624 28.738 0.073 0.000 0.905 107 Q HN 0.619 nan 8.270 nan 0.000 0.429 108 R N -0.064 120.478 120.500 0.070 0.000 2.275 108 R HA 0.035 4.375 4.340 0.000 0.000 0.199 108 R C 0.484 176.843 176.300 0.099 0.000 0.989 108 R CA 0.330 56.473 56.100 0.071 0.000 1.016 108 R CB 0.253 30.582 30.300 0.049 0.000 0.918 108 R HN 0.021 nan 8.270 nan 0.000 0.473 109 N N 0.096 118.863 118.700 0.113 0.000 2.687 109 N HA 0.111 4.851 4.740 0.000 0.000 0.275 109 N C -2.184 173.344 175.510 0.031 0.000 1.789 109 N CA -1.722 51.386 53.050 0.097 0.000 0.806 109 N CB 1.031 39.607 38.487 0.149 0.000 1.256 109 N HN -0.135 nan 8.380 nan 0.000 0.500 110 P HA -0.133 nan 4.420 nan 0.000 0.220 110 P C 1.027 178.341 177.300 0.023 0.000 1.148 110 P CA 0.937 64.051 63.100 0.024 0.000 0.803 110 P CB 0.666 32.389 31.700 0.038 0.000 0.782 111 E N 0.617 120.854 120.200 0.062 0.000 2.110 111 E HA -0.122 4.228 4.350 0.000 0.000 0.193 111 E C 1.953 178.629 176.600 0.126 0.000 0.988 111 E CA 1.048 57.516 56.400 0.114 0.000 0.804 111 E CB -1.324 28.479 29.700 0.171 0.000 0.745 111 E HN -0.038 nan 8.360 nan 0.000 0.458 112 V N 0.789 120.704 119.914 0.003 0.000 2.358 112 V HA -0.226 3.894 4.120 0.000 0.000 0.246 112 V C 2.288 178.211 176.094 -0.285 0.000 1.047 112 V CA 1.472 63.591 62.300 -0.302 0.000 1.035 112 V CB -0.413 31.024 31.823 -0.642 0.000 0.658 112 V HN 0.329 nan 8.190 nan 0.000 0.452 113 I N -0.121 120.315 120.570 -0.223 0.000 2.179 113 I HA -0.220 3.950 4.170 0.000 0.000 0.242 113 I C 2.578 178.658 176.117 -0.061 0.000 1.088 113 I CA 1.640 62.848 61.300 -0.153 0.000 1.357 113 I CB -1.332 36.613 38.000 -0.092 0.000 1.051 113 I HN 0.328 nan 8.210 nan 0.000 0.409 114 R N 1.044 121.534 120.500 -0.016 0.000 2.096 114 R HA -0.121 4.219 4.340 0.000 0.000 0.240 114 R C 1.336 177.654 176.300 0.031 0.000 1.139 114 R CA 1.287 57.397 56.100 0.018 0.000 0.952 114 R CB -0.127 30.196 30.300 0.040 0.000 0.854 114 R HN 0.346 nan 8.270 nan 0.000 0.436 118 A N -0.067 122.743 122.820 -0.018 0.000 2.070 118 A HA -0.181 4.139 4.320 0.000 0.000 0.220 118 A C 1.421 178.964 177.584 -0.070 0.000 1.159 118 A CA 2.274 54.296 52.037 -0.025 0.000 0.656 118 A CB -0.384 18.617 19.000 0.002 0.000 0.800 118 A HN 0.584 nan 8.150 nan 0.000 0.453 119 D N -1.486 118.835 120.400 -0.132 0.000 2.340 119 D HA 0.282 4.922 4.640 0.000 0.000 0.220 119 D C 1.365 177.389 176.300 -0.460 0.000 1.039 119 D CA 1.112 54.942 54.000 -0.284 0.000 0.866 119 D CB 0.135 40.744 40.800 -0.318 0.000 0.913 119 D HN 0.554 nan 8.370 nan 0.000 0.523 120 G N 0.381 109.007 108.800 -0.290 0.000 2.157 120 G HA2 -0.264 3.696 3.960 0.000 0.000 0.248 120 G HA3 -0.264 3.696 3.960 0.000 0.000 0.248 120 G C 0.049 174.861 174.900 -0.147 0.000 0.979 120 G CA -0.212 44.779 45.100 -0.183 0.000 0.650 120 G HN 0.480 nan 8.290 nan 0.000 0.529 121 H N 0.552 119.611 119.070 -0.018 0.000 2.629 121 H HA 0.457 5.013 4.556 0.000 0.000 0.357 121 H C 0.621 175.940 175.328 -0.015 0.000 1.121 121 H CA 0.169 56.193 56.048 -0.040 0.000 1.406 121 H CB 0.918 30.628 29.762 -0.087 0.000 1.456 121 H HN 0.400 nan 8.280 nan 0.000 0.579 122 E N 2.691 122.969 120.200 0.130 0.000 2.338 122 E HA 0.054 4.404 4.350 0.000 0.000 0.272 122 E C -0.639 176.019 176.600 0.095 0.000 1.029 122 E CA -0.653 55.811 56.400 0.107 0.000 0.872 122 E CB 0.514 30.285 29.700 0.118 0.000 1.015 122 E HN 0.370 nan 8.360 nan 0.000 0.417 123 I N 5.496 126.125 120.570 0.100 0.000 2.306 123 I HA 0.125 4.295 4.170 0.000 0.000 0.288 123 I C 0.145 176.336 176.117 0.124 0.000 1.036 123 I CA -0.613 60.742 61.300 0.092 0.000 1.221 123 I CB -0.003 38.039 38.000 0.069 0.000 1.385 123 I HN 0.540 nan 8.210 nan 0.000 0.472 124 C N 5.214 124.603 119.300 0.147 0.000 2.358 124 C HA 0.526 4.986 4.460 0.000 0.000 0.342 124 C C 1.045 176.041 174.990 0.009 0.000 1.234 124 C CA -0.256 58.839 59.018 0.127 0.000 1.969 124 C CB 1.155 29.059 27.740 0.273 0.000 2.346 124 C HN 0.862 nan 8.230 nan 0.000 0.525 125 S N 2.443 118.075 115.700 -0.113 0.000 2.531 125 S HA 0.144 4.614 4.470 0.000 0.000 0.279 125 S C 0.401 174.630 174.600 -0.619 0.000 1.305 125 S CA 0.204 58.224 58.200 -0.300 0.000 1.058 125 S CB 0.051 63.066 63.200 -0.309 0.000 0.899 125 S HN 0.952 nan 8.310 nan 0.000 0.493 126 H N 3.485 122.240 119.070 -0.525 0.000 2.469 126 H HA 0.406 4.962 4.556 -0.000 0.000 0.286 126 H C 0.786 175.837 175.328 -0.462 0.000 1.106 126 H CA 0.530 56.288 56.048 -0.483 0.000 1.055 126 H CB -0.371 29.347 29.762 -0.074 0.000 1.618 126 H HN 1.047 nan 8.280 nan 0.000 0.559 127 G N 0.280 108.682 108.800 -0.664 0.000 2.756 127 G HA2 -0.321 3.639 3.960 0.000 0.000 0.678 127 G HA3 -0.321 3.639 3.960 0.000 0.000 0.678 127 G C 0.140 175.076 174.900 0.060 0.000 1.349 127 G CA -0.049 44.874 45.100 -0.295 0.000 0.847 127 G HN 0.295 nan 8.290 nan 0.000 0.548 128 Y N 1.277 121.644 120.300 0.112 0.000 2.220 128 Y HA 0.259 4.809 4.550 0.000 0.000 0.291 128 Y C 1.621 177.549 175.900 0.047 0.000 1.129 128 Y CA 2.037 60.171 58.100 0.056 0.000 1.161 128 Y CB 0.183 38.623 38.460 -0.033 0.000 0.997 128 Y HN 0.547 nan 8.280 nan 0.000 0.522 129 R N -1.172 119.325 120.500 -0.004 0.000 2.740 129 R HA 0.097 4.437 4.340 0.000 0.000 0.282 129 R C -1.764 174.616 176.300 0.134 0.000 0.969 129 R CA -0.871 55.176 56.100 -0.088 0.000 0.918 129 R CB 0.292 30.553 30.300 -0.065 0.000 1.175 129 R HN 0.295 nan 8.270 nan 0.000 0.464 130 W N 5.592 126.834 121.300 -0.097 0.000 2.085 130 W HA 0.400 5.060 4.660 0.000 0.000 0.392 130 W C -0.303 176.208 176.519 -0.013 0.000 0.862 130 W CA -0.494 56.812 57.345 -0.066 0.000 1.542 130 W CB -0.224 29.196 29.460 -0.067 0.000 1.672 130 W HN 0.523 nan 8.180 nan 0.000 0.309 131 I N 0.317 120.728 120.570 -0.266 0.000 3.191 131 I HA 0.501 4.671 4.170 0.000 0.000 0.313 131 I C -0.659 175.209 176.117 -0.416 0.000 1.193 131 I CA -1.277 59.798 61.300 -0.376 0.000 0.968 131 I CB 1.930 39.742 38.000 -0.315 0.000 1.262 131 I HN -0.143 nan 8.210 nan 0.000 0.456 132 D N 1.360 121.519 120.400 -0.401 0.000 2.348 132 D HA 0.215 4.855 4.640 0.000 0.000 0.253 132 D C -0.329 175.772 176.300 -0.331 0.000 1.161 132 D CA 0.334 54.157 54.000 -0.295 0.000 0.876 132 D CB 0.590 41.239 40.800 -0.250 0.000 1.160 132 D HN 0.526 nan 8.370 nan 0.000 0.459 133 Y N 1.865 122.087 120.300 -0.131 0.000 2.457 133 Y HA 0.019 4.569 4.550 0.000 0.000 0.263 133 Y C 2.052 177.862 175.900 -0.150 0.000 1.164 133 Y CA -0.133 57.906 58.100 -0.103 0.000 1.274 133 Y CB 0.185 38.607 38.460 -0.063 0.000 1.097 133 Y HN 0.433 nan 8.280 nan 0.000 0.523 134 Q N 0.288 120.003 119.800 -0.142 0.000 2.096 134 Q HA -0.191 4.149 4.340 0.000 0.000 0.208 134 Q C -0.416 175.298 176.000 -0.477 0.000 0.993 134 Q CA 1.848 57.417 55.803 -0.390 0.000 0.862 134 Q CB -0.195 28.147 28.738 -0.659 0.000 0.915 134 Q HN 0.443 nan 8.270 nan 0.000 0.416 138 E N 2.543 122.737 120.200 -0.009 0.000 2.070 138 E HA -0.261 4.089 4.350 0.000 0.000 0.197 138 E C 1.713 178.300 176.600 -0.021 0.000 1.004 138 E CA 1.821 58.209 56.400 -0.020 0.000 0.805 138 E CB -0.039 29.645 29.700 -0.026 0.000 0.744 138 E HN 0.490 nan 8.360 nan 0.000 0.451 139 A N 0.571 123.383 122.820 -0.014 0.000 1.933 139 A HA -0.241 4.079 4.320 0.000 0.000 0.218 139 A C 2.089 179.673 177.584 0.001 0.000 1.175 139 A CA 1.702 53.734 52.037 -0.009 0.000 0.628 139 A CB -0.522 18.475 19.000 -0.004 0.000 0.814 139 A HN 0.378 nan 8.150 nan 0.000 0.444 140 Q N -0.955 118.842 119.800 -0.006 0.000 2.079 140 Q HA -0.203 4.137 4.340 0.000 0.000 0.200 140 Q C 2.126 178.099 176.000 -0.044 0.000 0.974 140 Q CA 1.538 57.331 55.803 -0.017 0.000 0.840 140 Q CB -0.174 28.532 28.738 -0.053 0.000 0.898 140 Q HN 0.854 nan 8.270 nan 0.000 0.430 141 E N 1.064 121.246 120.200 -0.030 0.000 2.110 141 E HA -0.234 4.116 4.350 0.000 0.000 0.193 141 E C 2.099 178.709 176.600 0.017 0.000 0.988 141 E CA 0.824 57.234 56.400 0.017 0.000 0.804 141 E CB 0.059 29.776 29.700 0.029 0.000 0.745 141 E HN 0.155 nan 8.360 nan 0.000 0.458 142 R N 0.291 120.783 120.500 -0.013 0.000 2.073 142 R HA -0.161 4.179 4.340 0.000 0.000 0.234 142 R C 2.044 178.360 176.300 0.027 0.000 1.134 142 R CA 1.635 57.719 56.100 -0.027 0.000 0.952 142 R CB -0.007 30.270 30.300 -0.038 0.000 0.850 142 R HN 0.120 nan 8.270 nan 0.000 0.433 143 E N 0.180 120.419 120.200 0.065 0.000 2.110 143 E HA -0.114 4.236 4.350 0.000 0.000 0.193 143 E C 0.550 177.243 176.600 0.156 0.000 0.988 143 E CA 0.831 57.285 56.400 0.089 0.000 0.804 143 E CB -0.421 29.332 29.700 0.089 0.000 0.745 143 E HN 0.543 nan 8.360 nan 0.000 0.458 147 E N 1.914 122.098 120.200 -0.026 0.000 2.077 147 E HA -0.091 4.259 4.350 0.000 0.000 0.193 147 E C 2.004 178.582 176.600 -0.038 0.000 0.989 147 E CA 2.005 58.319 56.400 -0.144 0.000 0.800 147 E CB 0.031 29.448 29.700 -0.472 0.000 0.746 147 E HN 0.428 nan 8.360 nan 0.000 0.452 148 A N 0.565 123.448 122.820 0.104 0.000 1.883 148 A HA -0.172 4.148 4.320 0.000 0.000 0.217 148 A C 2.363 180.077 177.584 0.216 0.000 1.186 148 A CA 1.698 53.874 52.037 0.232 0.000 0.624 148 A CB -0.803 18.402 19.000 0.342 0.000 0.822 148 A HN 0.363 nan 8.150 nan 0.000 0.444 149 I N -1.100 119.622 120.570 0.254 0.000 2.179 149 I HA -0.274 3.896 4.170 0.000 0.000 0.242 149 I C 2.728 178.912 176.117 0.112 0.000 1.088 149 I CA 1.752 63.177 61.300 0.209 0.000 1.357 149 I CB -0.359 37.751 38.000 0.183 0.000 1.051 149 I HN 0.373 nan 8.210 nan 0.000 0.409 150 R N 1.332 121.874 120.500 0.071 0.000 2.080 150 R HA -0.195 4.145 4.340 0.000 0.000 0.236 150 R C 2.370 178.699 176.300 0.048 0.000 1.137 150 R CA 1.868 57.991 56.100 0.039 0.000 0.943 150 R CB -0.314 29.991 30.300 0.009 0.000 0.846 150 R HN 0.295 nan 8.270 nan 0.000 0.431 151 I N 0.837 121.443 120.570 0.060 0.000 2.179 151 I HA -0.320 3.850 4.170 0.000 0.000 0.242 151 I C 2.309 178.472 176.117 0.078 0.000 1.088 151 I CA 1.263 62.606 61.300 0.072 0.000 1.357 151 I CB -0.203 37.861 38.000 0.105 0.000 1.051 151 I HN 0.244 nan 8.210 nan 0.000 0.409 152 L N -0.167 121.113 121.223 0.094 0.000 2.093 152 L HA -0.180 4.160 4.340 0.000 0.000 0.208 152 L C 2.612 179.526 176.870 0.074 0.000 1.085 152 L CA 1.385 56.279 54.840 0.089 0.000 0.755 152 L CB -0.890 41.235 42.059 0.109 0.000 0.904 152 L HN 0.276 nan 8.230 nan 0.000 0.435 153 T N -1.001 113.596 114.554 0.071 0.000 2.708 153 T HA -0.247 4.103 4.350 0.000 0.000 0.266 153 T C 1.779 176.505 174.700 0.043 0.000 1.037 153 T CA 1.512 63.644 62.100 0.054 0.000 1.146 153 T CB -0.149 68.745 68.868 0.042 0.000 0.865 153 T HN 0.374 nan 8.240 nan 0.000 0.435 154 E N 0.645 120.870 120.200 0.042 0.000 2.077 154 E HA -0.101 4.249 4.350 0.000 0.000 0.193 154 E C 2.202 178.824 176.600 0.036 0.000 0.989 154 E CA 0.878 57.299 56.400 0.035 0.000 0.800 154 E CB -0.156 29.564 29.700 0.034 0.000 0.746 154 E HN 0.449 nan 8.360 nan 0.000 0.452 155 L N 0.260 121.508 121.223 0.042 0.000 2.027 155 L HA -0.126 4.214 4.340 0.000 0.000 0.206 155 L C 2.866 179.755 176.870 0.032 0.000 1.074 155 L CA 1.769 56.631 54.840 0.037 0.000 0.745 155 L CB -0.458 41.625 42.059 0.040 0.000 0.898 155 L HN 0.298 nan 8.230 nan 0.000 0.433 156 T N -4.393 110.183 114.554 0.037 0.000 3.057 156 T HA 0.210 4.560 4.350 0.000 0.000 0.254 156 T C 1.520 176.241 174.700 0.034 0.000 1.094 156 T CA 0.582 62.703 62.100 0.035 0.000 1.088 156 T CB 0.658 69.552 68.868 0.044 0.000 0.934 156 T HN 0.464 nan 8.240 nan 0.000 0.497 157 G N 0.781 109.601 108.800 0.034 0.000 2.176 157 G HA2 -0.207 3.753 3.960 0.000 0.000 0.253 157 G HA3 -0.207 3.753 3.960 0.000 0.000 0.253 157 G C -0.173 174.747 174.900 0.033 0.000 0.979 157 G CA 0.199 45.317 45.100 0.030 0.000 0.641 157 G HN 0.729 nan 8.290 nan 0.000 0.530 158 Q N -0.735 119.089 119.800 0.040 0.000 2.359 158 Q HA 0.501 4.841 4.340 0.000 0.000 0.274 158 Q C -0.088 175.943 176.000 0.052 0.000 1.074 158 Q CA -1.009 54.820 55.803 0.043 0.000 0.810 158 Q CB 2.117 30.885 28.738 0.050 0.000 1.342 158 Q HN 0.327 nan 8.270 nan 0.000 0.427 159 R N 2.848 123.374 120.500 0.043 0.000 2.537 159 R HA 0.165 4.505 4.340 0.000 0.000 0.280 159 R C -2.034 174.315 176.300 0.081 0.000 1.058 159 R CA -0.966 55.162 56.100 0.046 0.000 1.057 159 R CB 0.339 30.638 30.300 -0.002 0.000 0.973 159 R HN 0.346 nan 8.270 nan 0.000 0.438 160 P HA -0.065 nan 4.420 nan 0.000 0.266 160 P C 0.358 177.799 177.300 0.235 0.000 1.195 160 P CA 0.073 63.297 63.100 0.206 0.000 0.768 160 P CB 0.851 32.725 31.700 0.290 0.000 0.838 161 V N -0.470 119.582 119.914 0.230 0.000 3.621 161 V HA 0.442 4.562 4.120 0.000 0.000 0.285 161 V C 0.688 176.893 176.094 0.186 0.000 1.346 161 V CA 0.664 63.105 62.300 0.234 0.000 1.104 161 V CB -0.136 31.807 31.823 0.200 0.000 0.913 161 V HN 0.603 nan 8.190 nan 0.000 0.432 162 G N -1.029 107.768 108.800 -0.004 0.000 2.533 162 G HA2 0.537 4.497 3.960 0.000 0.000 0.304 162 G HA3 0.537 4.497 3.960 0.000 0.000 0.304 162 G C -2.151 172.449 174.900 -0.499 0.000 1.263 162 G CA -0.753 43.873 45.100 -0.790 0.000 0.964 162 G HN 0.260 nan 8.290 nan 0.000 0.479 163 W N 1.525 122.285 121.300 -0.901 0.000 2.998 163 W HA 0.619 5.279 4.660 -0.000 0.000 0.335 163 W C -2.646 173.552 176.519 -0.535 0.000 1.110 163 W CA -1.201 55.660 57.345 -0.807 0.000 1.230 163 W CB 2.220 30.937 29.460 -1.238 0.000 1.405 163 W HN 0.474 nan 8.180 nan 0.000 0.493 164 Y N 4.513 124.098 120.300 -1.193 0.000 2.301 164 Y HA 0.208 4.758 4.550 -0.000 0.000 0.325 164 Y C 0.464 175.939 175.900 -0.708 0.000 1.103 164 Y CA -0.116 57.423 58.100 -0.934 0.000 1.182 164 Y CB 1.561 39.025 38.460 -1.660 0.000 1.139 164 Y HN 0.328 nan 8.280 nan 0.000 0.443 165 T N 3.222 117.369 114.554 -0.678 0.000 2.770 165 T HA 0.255 4.605 4.350 0.000 0.000 0.258 165 T C 1.370 175.827 174.700 -0.406 0.000 1.039 165 T CA 1.726 63.613 62.100 -0.356 0.000 1.143 165 T CB -0.494 68.321 68.868 -0.088 0.000 0.866 165 T HN 1.149 nan 8.240 nan 0.000 0.428 166 G N 1.345 109.627 108.800 -0.863 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 0.253 175.150 174.900 -0.006 0.000 1.648 166 G CA -0.221 44.661 45.100 -0.362 0.000 1.154 166 G HN 0.450 nan 8.290 nan 0.000 0.680 167 R N 3.266 123.782 120.500 0.025 0.000 3.710 167 R HA 0.406 4.746 4.340 0.000 0.000 0.201 167 R C 0.831 177.152 176.300 0.035 0.000 1.641 167 R CA 0.587 56.685 56.100 -0.004 0.000 1.390 167 R CB -0.317 29.909 30.300 -0.124 0.000 1.341 167 R HN 0.709 nan 8.270 nan 0.000 0.728 168 T N -1.891 112.673 114.554 0.017 0.000 2.856 168 T HA 0.361 4.711 4.350 0.000 0.000 0.306 168 T C 0.902 175.595 174.700 -0.013 0.000 1.062 168 T CA -0.645 61.460 62.100 0.008 0.000 1.083 168 T CB 1.726 70.590 68.868 -0.007 0.000 0.984 168 T HN 0.389 nan 8.240 nan 0.000 0.542 169 G N 0.410 109.200 108.800 -0.016 0.000 2.601 169 G HA2 0.557 4.517 3.960 0.000 0.000 0.317 169 G HA3 0.557 4.517 3.960 0.000 0.000 0.317 169 G C -1.998 172.860 174.900 -0.071 0.000 1.246 169 G CA -1.886 43.169 45.100 -0.076 0.000 1.012 169 G HN 0.504 nan 8.290 nan 0.000 0.494 170 P HA -0.033 nan 4.420 nan 0.000 0.228 170 P C 1.015 178.276 177.300 -0.065 0.000 1.151 170 P CA 0.826 63.885 63.100 -0.068 0.000 0.770 170 P CB 0.306 31.967 31.700 -0.066 0.000 0.786 171 N N -2.456 116.203 118.700 -0.068 0.000 2.282 171 N HA 0.031 4.771 4.740 0.000 0.000 0.185 171 N C 1.330 176.772 175.510 -0.114 0.000 1.099 171 N CA 0.590 53.592 53.050 -0.080 0.000 0.878 171 N CB -0.438 38.009 38.487 -0.067 0.000 0.993 171 N HN 0.073 nan 8.380 nan 0.000 0.481 172 T N 1.539 116.024 114.554 -0.115 0.000 2.622 172 T HA -0.095 4.255 4.350 0.000 0.000 0.266 172 T C 1.977 176.541 174.700 -0.228 0.000 1.047 172 T CA 1.152 63.150 62.100 -0.170 0.000 1.159 172 T CB -0.004 68.790 68.868 -0.124 0.000 0.863 172 T HN 0.251 nan 8.240 nan 0.000 0.422 173 R N 0.461 120.859 120.500 -0.171 0.000 2.092 173 R HA 0.034 4.374 4.340 0.000 0.000 0.231 173 R C 2.713 178.875 176.300 -0.230 0.000 1.119 173 R CA 0.993 56.974 56.100 -0.197 0.000 0.970 173 R CB -0.256 29.974 30.300 -0.118 0.000 0.864 173 R HN 0.322 nan 8.270 nan 0.000 0.440 174 R N 1.271 121.667 120.500 -0.174 0.000 2.083 174 R HA -0.132 4.208 4.340 0.000 0.000 0.237 174 R C 2.196 178.384 176.300 -0.188 0.000 1.137 174 R CA 1.380 57.384 56.100 -0.159 0.000 0.951 174 R CB -0.307 29.926 30.300 -0.113 0.000 0.851 174 R HN 0.168 nan 8.270 nan 0.000 0.434 175 L N 0.654 121.753 121.223 -0.207 0.000 2.046 175 L HA -0.100 4.240 4.340 0.000 0.000 0.208 175 L C 1.350 178.050 176.870 -0.282 0.000 1.077 175 L CA 0.628 55.334 54.840 -0.224 0.000 0.747 175 L CB -0.351 41.566 42.059 -0.237 0.000 0.896 175 L HN 0.032 nan 8.230 nan 0.000 0.432 179 E N 1.383 121.531 120.200 -0.088 0.000 2.153 179 E HA -0.101 4.249 4.350 0.000 0.000 0.194 179 E C 1.517 178.060 176.600 -0.095 0.000 0.988 179 E CA 2.231 58.579 56.400 -0.088 0.000 0.811 179 E CB -0.349 29.300 29.700 -0.085 0.000 0.746 179 E HN 0.336 nan 8.360 nan 0.000 0.466 180 G N -0.792 107.974 108.800 -0.057 0.000 2.176 180 G HA2 -0.255 3.705 3.960 0.000 0.000 0.253 180 G HA3 -0.255 3.705 3.960 0.000 0.000 0.253 180 G C 0.907 175.771 174.900 -0.061 0.000 0.979 180 G CA 0.329 45.412 45.100 -0.028 0.000 0.641 180 G HN 0.849 nan 8.290 nan 0.000 0.530 181 G N -0.578 108.083 108.800 -0.231 0.000 3.126 181 G HA2 0.491 4.451 3.960 0.000 0.000 0.224 181 G HA3 0.491 4.451 3.960 0.000 0.000 0.224 181 G C 0.157 174.826 174.900 -0.385 0.000 1.142 181 G CA -0.268 44.633 45.100 -0.331 0.000 0.759 181 G HN 0.334 nan 8.290 nan 0.000 0.550 182 F N 0.325 120.321 119.950 0.076 0.000 2.408 182 F HA 0.427 4.954 4.527 0.000 0.000 0.344 182 F C 1.264 177.131 175.800 0.111 0.000 1.112 182 F CA -0.947 57.098 58.000 0.074 0.000 1.096 182 F CB 1.845 40.891 39.000 0.075 0.000 1.129 182 F HN -0.194 nan 8.300 nan 0.000 0.486 183 L N 2.768 124.146 121.223 0.259 0.000 2.291 183 L HA -0.078 4.262 4.340 0.000 0.000 0.214 183 L C -0.487 176.608 176.870 0.375 0.000 1.120 183 L CA 0.704 55.716 54.840 0.285 0.000 0.799 183 L CB -0.433 41.770 42.059 0.240 0.000 0.925 183 L HN 0.718 nan 8.230 nan 0.000 0.446 184 Y N -2.247 118.132 120.300 0.131 0.000 2.641 184 Y HA 0.496 5.046 4.550 -0.000 0.000 0.333 184 Y C -1.582 174.345 175.900 0.045 0.000 1.174 184 Y CA -2.062 55.986 58.100 -0.086 0.000 1.057 184 Y CB 0.632 39.062 38.460 -0.051 0.000 1.322 184 Y HN -0.028 nan 8.280 nan 0.000 0.457 185 D N 0.038 120.502 120.400 0.107 0.000 2.477 185 D HA 0.483 5.123 4.640 0.000 0.000 0.234 185 D C -0.902 175.518 176.300 0.199 0.000 1.048 185 D CA -0.977 53.085 54.000 0.104 0.000 0.959 185 D CB 2.231 43.124 40.800 0.154 0.000 1.408 185 D HN 0.534 nan 8.370 nan 0.000 0.496 186 S N -0.270 115.522 115.700 0.153 0.000 2.855 186 S HA 0.089 4.559 4.470 0.000 0.000 0.249 186 S C -0.256 174.448 174.600 0.173 0.000 1.033 186 S CA -0.448 57.837 58.200 0.142 0.000 1.038 186 S CB 0.105 63.378 63.200 0.120 0.000 0.960 186 S HN 0.384 nan 8.310 nan 0.000 0.548 187 D N 3.954 124.422 120.400 0.113 0.000 3.008 187 D HA 0.092 4.732 4.640 0.000 0.000 0.242 187 D C 0.595 176.827 176.300 -0.113 0.000 1.222 187 D CA 0.440 54.454 54.000 0.023 0.000 0.883 187 D CB 0.088 40.878 40.800 -0.017 0.000 1.110 187 D HN 0.511 nan 8.370 nan 0.000 0.455 188 T N -2.853 111.520 114.554 -0.301 0.000 2.864 188 T HA 0.464 4.814 4.350 0.000 0.000 0.299 188 T C -0.501 173.788 174.700 -0.685 0.000 1.166 188 T CA -0.763 61.143 62.100 -0.322 0.000 1.007 188 T CB 1.311 70.175 68.868 -0.006 0.000 1.219 188 T HN -0.026 nan 8.240 nan 0.000 0.506 189 Y N 0.256 120.662 120.300 0.178 0.000 2.685 189 Y HA 0.283 4.833 4.550 0.000 0.000 0.257 189 Y C 0.550 176.513 175.900 0.104 0.000 1.053 189 Y CA -0.941 57.242 58.100 0.139 0.000 1.106 189 Y CB 0.407 38.942 38.460 0.126 0.000 1.193 189 Y HN 0.786 nan 8.280 nan 0.000 0.602 190 D N -2.257 118.246 120.400 0.171 0.000 2.433 190 D HA 0.180 4.820 4.640 0.000 0.000 0.211 190 D C 0.125 176.476 176.300 0.084 0.000 1.114 190 D CA 0.390 54.465 54.000 0.125 0.000 0.837 190 D CB 0.999 41.859 40.800 0.101 0.000 0.984 190 D HN 0.130 nan 8.370 nan 0.000 0.505 191 D N -0.756 119.711 120.400 0.111 0.000 2.692 191 D HA 0.138 4.778 4.640 0.000 0.000 0.290 191 D C -0.727 175.626 176.300 0.089 0.000 1.281 191 D CA -0.322 53.737 54.000 0.098 0.000 0.804 191 D CB 1.796 42.672 40.800 0.127 0.000 1.331 191 D HN -0.295 nan 8.370 nan 0.000 0.432 192 D N 0.214 120.664 120.400 0.083 0.000 2.369 192 D HA 0.265 4.905 4.640 0.000 0.000 0.211 192 D C 0.106 176.446 176.300 0.067 0.000 1.077 192 D CA 0.339 54.373 54.000 0.057 0.000 0.842 192 D CB 1.388 42.211 40.800 0.038 0.000 0.947 192 D HN 0.173 nan 8.370 nan 0.000 0.509 193 L N 0.106 121.375 121.223 0.077 0.000 2.415 193 L HA 0.382 4.722 4.340 0.000 0.000 0.256 193 L C -2.554 174.242 176.870 -0.124 0.000 1.010 193 L CA -2.127 52.710 54.840 -0.006 0.000 0.826 193 L CB 2.861 44.919 42.059 -0.002 0.000 1.405 193 L HN -0.348 nan 8.230 nan 0.000 0.410 194 P HA 0.194 nan 4.420 nan 0.000 0.272 194 P C -1.827 175.114 177.300 -0.598 0.000 1.240 194 P CA 0.121 62.748 63.100 -0.788 0.000 0.791 194 P CB 0.332 31.195 31.700 -1.396 0.000 0.978 195 Y N -3.069 116.884 120.300 -0.579 0.000 2.656 195 Y HA 0.617 5.167 4.550 0.000 0.000 0.334 195 Y C -1.775 173.898 175.900 -0.378 0.000 1.179 195 Y CA -1.633 56.266 58.100 -0.336 0.000 1.050 195 Y CB 0.425 38.723 38.460 -0.271 0.000 1.308 195 Y HN 0.277 nan 8.280 nan 0.000 0.456 196 W N 2.992 124.457 121.300 0.276 0.000 2.345 196 W HA 0.277 4.937 4.660 -0.000 0.000 0.308 196 W C 0.394 177.036 176.519 0.207 0.000 1.273 196 W CA 0.001 57.449 57.345 0.171 0.000 1.243 196 W CB 0.698 30.360 29.460 0.337 0.000 1.260 196 W HN 0.522 nan 8.180 nan 0.000 0.509 197 D N 4.308 124.871 120.400 0.272 0.000 2.472 197 D HA -0.066 4.574 4.640 0.000 0.000 0.237 197 D C -1.237 175.204 176.300 0.235 0.000 1.141 197 D CA -0.626 53.533 54.000 0.264 0.000 0.875 197 D CB 1.492 42.413 40.800 0.202 0.000 1.192 197 D HN 0.109 nan 8.370 nan 0.000 0.450 198 P HA -0.110 nan 4.420 nan 0.000 0.220 198 P C 0.567 177.925 177.300 0.096 0.000 1.144 198 P CA 0.974 64.166 63.100 0.155 0.000 0.800 198 P CB 0.156 31.920 31.700 0.108 0.000 0.772 199 A N -1.330 121.525 122.820 0.059 0.000 2.206 199 A HA 0.060 4.380 4.320 0.000 0.000 0.211 199 A C 1.154 178.715 177.584 -0.040 0.000 1.158 199 A CA 0.294 52.338 52.037 0.012 0.000 0.761 199 A CB -0.849 18.146 19.000 -0.009 0.000 0.801 199 A HN 0.107 nan 8.150 nan 0.000 0.473 200 S N 0.985 116.617 115.700 -0.113 0.000 2.558 200 S HA 0.351 4.821 4.470 0.000 0.000 0.288 200 S C 0.616 174.953 174.600 -0.438 0.000 1.318 200 S CA 0.551 58.503 58.200 -0.414 0.000 1.056 200 S CB 0.448 63.104 63.200 -0.907 0.000 0.853 200 S HN 0.717 nan 8.310 nan 0.000 0.505 201 T N -1.144 113.204 114.554 -0.344 0.000 2.916 201 T HA 0.714 5.064 4.350 0.000 0.000 0.292 201 T C 1.138 175.882 174.700 0.074 0.000 1.064 201 T CA -0.463 61.622 62.100 -0.024 0.000 1.011 201 T CB 1.430 70.311 68.868 0.022 0.000 1.152 201 T HN 0.428 nan 8.240 nan 0.000 0.510 202 A N 0.658 123.661 122.820 0.304 0.000 1.948 202 A HA -0.096 4.224 4.320 0.000 0.000 0.220 202 A C 1.934 179.583 177.584 0.108 0.000 1.177 202 A CA 2.037 54.221 52.037 0.245 0.000 0.636 202 A CB -1.028 18.052 19.000 0.133 0.000 0.815 202 A HN 0.929 nan 8.150 nan 0.000 0.449 203 E N -0.249 119.990 120.200 0.066 0.000 2.112 203 E HA 0.020 4.370 4.350 0.000 0.000 0.190 203 E C 0.533 177.152 176.600 0.032 0.000 0.979 203 E CA 1.020 57.445 56.400 0.042 0.000 0.814 203 E CB 0.009 29.727 29.700 0.031 0.000 0.762 203 E HN 0.500 nan 8.360 nan 0.000 0.460 204 K N 1.340 121.745 120.400 0.009 0.000 2.753 204 K HA 0.245 4.565 4.320 0.000 0.000 0.185 204 K C -2.662 173.911 176.600 -0.045 0.000 1.071 204 K CA -1.757 54.538 56.287 0.013 0.000 0.999 204 K CB 1.650 34.159 32.500 0.016 0.000 1.244 204 K HN 0.027 nan 8.250 nan 0.000 0.594 205 P HA 0.022 nan 4.420 nan 0.000 0.279 205 P C -1.041 176.370 177.300 0.185 0.000 1.239 205 P CA 0.008 62.971 63.100 -0.229 0.000 0.789 205 P CB 0.830 32.260 31.700 -0.450 0.000 0.933 206 H N 3.023 122.198 119.070 0.175 0.000 2.658 206 H HA 0.346 4.902 4.556 0.000 0.000 0.337 206 H C -1.189 174.322 175.328 0.304 0.000 1.009 206 H CA -0.912 55.296 56.048 0.267 0.000 1.231 206 H CB 1.403 31.231 29.762 0.110 0.000 1.508 206 H HN 0.242 nan 8.280 nan 0.000 0.517 207 L N 6.003 127.036 121.223 -0.317 0.000 2.326 207 L HA 0.246 4.586 4.340 0.000 0.000 0.278 207 L C -0.909 175.637 176.870 -0.540 0.000 1.092 207 L CA -0.271 54.233 54.840 -0.559 0.000 0.810 207 L CB 0.980 42.686 42.059 -0.587 0.000 1.153 207 L HN 0.350 nan 8.230 nan 0.000 0.439 208 V N 6.746 126.288 119.914 -0.620 0.000 2.398 208 V HA 0.411 4.531 4.120 0.000 0.000 0.286 208 V C 0.106 175.870 176.094 -0.549 0.000 1.026 208 V CA -0.400 61.560 62.300 -0.565 0.000 0.868 208 V CB 1.363 32.608 31.823 -0.963 0.000 0.982 208 V HN 0.557 nan 8.190 nan 0.000 0.443 209 I N 6.809 127.217 120.570 -0.269 0.000 2.428 209 I HA 0.335 4.505 4.170 0.000 0.000 0.279 209 I C -2.498 173.556 176.117 -0.105 0.000 1.040 209 I CA -1.915 59.241 61.300 -0.239 0.000 1.171 209 I CB 1.833 39.665 38.000 -0.281 0.000 1.312 209 I HN 0.402 nan 8.210 nan 0.000 0.470 210 P HA -0.014 nan 4.420 nan 0.000 0.266 210 P C -0.932 176.406 177.300 0.063 0.000 1.195 210 P CA 0.330 63.426 63.100 -0.007 0.000 0.768 210 P CB 0.622 32.354 31.700 0.053 0.000 0.838 211 Y N 2.214 122.446 120.300 -0.113 0.000 2.956 211 Y HA 0.693 5.243 4.550 0.000 0.000 0.354 211 Y C 0.002 176.000 175.900 0.163 0.000 1.248 211 Y CA -0.564 57.519 58.100 -0.028 0.000 1.158 211 Y CB 0.990 39.408 38.460 -0.070 0.000 1.418 211 Y HN 0.327 nan 8.280 nan 0.000 0.763 212 T N 1.054 115.379 114.554 -0.382 0.000 2.982 212 T HA 0.404 4.754 4.350 0.000 0.000 0.321 212 T C -0.679 173.901 174.700 -0.200 0.000 1.229 212 T CA -0.592 61.412 62.100 -0.160 0.000 1.044 212 T CB 0.574 69.293 68.868 -0.249 0.000 1.184 212 T HN 0.583 nan 8.240 nan 0.000 0.477 213 L N 3.044 124.237 121.223 -0.050 0.000 2.766 213 L HA 0.326 4.666 4.340 0.000 0.000 0.242 213 L C 1.742 178.592 176.870 -0.032 0.000 1.136 213 L CA -0.034 54.763 54.840 -0.071 0.000 0.933 213 L CB 0.267 42.223 42.059 -0.171 0.000 1.241 213 L HN 0.752 nan 8.230 nan 0.000 0.522 214 D N -0.788 119.618 120.400 0.010 0.000 2.490 214 D HA -0.074 4.566 4.640 0.000 0.000 0.244 214 D C 0.997 177.401 176.300 0.174 0.000 0.979 214 D CA 0.796 54.831 54.000 0.058 0.000 0.924 214 D CB -0.124 40.766 40.800 0.150 0.000 1.075 214 D HN 0.123 nan 8.370 nan 0.000 0.488 215 T N 0.068 114.746 114.554 0.208 0.000 4.098 215 T HA 0.296 4.646 4.350 0.000 0.000 0.291 215 T C -0.021 174.787 174.700 0.181 0.000 1.440 215 T CA -0.772 61.453 62.100 0.208 0.000 1.164 215 T CB -0.635 68.245 68.868 0.021 0.000 1.313 215 T HN 0.050 nan 8.240 nan 0.000 0.951 216 N N 2.490 121.387 118.700 0.328 0.000 2.455 216 N HA 0.169 4.909 4.740 0.000 0.000 0.285 216 N C -1.287 174.411 175.510 0.314 0.000 1.080 216 N CA -0.424 52.791 53.050 0.274 0.000 0.932 216 N CB 2.381 40.942 38.487 0.124 0.000 1.610 216 N HN 0.582 nan 8.380 nan 0.000 0.493 220 F N 1.555 121.483 119.950 -0.036 0.000 2.604 220 F HA -0.034 4.493 4.527 0.000 0.000 0.298 220 F C 2.099 177.840 175.800 -0.098 0.000 1.131 220 F CA 1.741 59.713 58.000 -0.046 0.000 1.457 220 F CB 0.487 39.415 39.000 -0.121 0.000 1.095 220 F HN 0.019 nan 8.300 nan 0.000 0.574 221 T N -4.530 110.037 114.554 0.022 0.000 3.058 221 T HA 0.195 4.545 4.350 0.000 0.000 0.278 221 T C 0.432 175.087 174.700 -0.074 0.000 0.974 221 T CA -0.329 61.748 62.100 -0.039 0.000 0.893 221 T CB 0.139 68.958 68.868 -0.082 0.000 1.138 221 T HN -0.217 nan 8.240 nan 0.000 0.529 222 Q N 1.513 121.254 119.800 -0.098 0.000 2.221 222 Q HA 0.495 4.835 4.340 0.000 0.000 0.242 222 Q C 0.070 176.021 176.000 -0.081 0.000 0.940 222 Q CA -0.976 54.775 55.803 -0.087 0.000 0.896 222 Q CB 1.659 30.335 28.738 -0.102 0.000 1.226 222 Q HN 0.215 nan 8.270 nan 0.000 0.463 223 V N 3.353 123.236 119.914 -0.050 0.000 2.625 223 V HA -0.121 3.999 4.120 0.000 0.000 0.305 223 V C 0.723 176.763 176.094 -0.090 0.000 1.055 223 V CA 1.438 63.707 62.300 -0.051 0.000 1.209 223 V CB -0.033 31.774 31.823 -0.027 0.000 0.877 223 V HN 0.831 nan 8.190 nan 0.000 0.489 224 Q N 3.152 122.899 119.800 -0.090 0.000 2.480 224 Q HA -0.123 4.217 4.340 0.000 0.000 0.259 224 Q C -0.080 175.813 176.000 -0.179 0.000 0.810 224 Q CA 0.971 56.705 55.803 -0.116 0.000 1.175 224 Q CB -1.423 27.251 28.738 -0.107 0.000 1.300 224 Q HN 1.255 nan 8.270 nan 0.000 0.675 225 G N -0.130 108.552 108.800 -0.196 0.000 2.600 225 G HA2 0.628 4.588 3.960 0.000 0.000 0.303 225 G HA3 0.628 4.588 3.960 0.000 0.000 0.303 225 G C -0.577 174.131 174.900 -0.319 0.000 1.253 225 G CA -0.833 44.086 45.100 -0.302 0.000 0.974 225 G HN 0.060 nan 8.290 nan 0.000 0.483 226 F N 0.391 120.133 119.950 -0.346 0.000 2.604 226 F HA 0.001 4.528 4.527 0.000 0.000 0.393 226 F C 1.668 177.374 175.800 -0.156 0.000 1.043 226 F CA 0.420 58.197 58.000 -0.370 0.000 1.227 226 F CB 0.313 38.805 39.000 -0.847 0.000 1.016 226 F HN 0.525 nan 8.300 nan 0.000 0.556 227 N N 1.350 120.131 118.700 0.135 0.000 2.216 227 N HA -0.103 4.637 4.740 0.000 0.000 0.183 227 N C -0.147 175.491 175.510 0.214 0.000 1.017 227 N CA 1.168 54.300 53.050 0.136 0.000 0.861 227 N CB -0.058 38.483 38.487 0.091 0.000 0.986 227 N HN 0.692 nan 8.380 nan 0.000 0.428 228 N N -2.588 116.273 118.700 0.269 0.000 3.106 228 N HA 0.227 4.967 4.740 0.000 0.000 0.253 228 N C 0.587 176.325 175.510 0.381 0.000 1.506 228 N CA -0.484 52.744 53.050 0.298 0.000 0.876 228 N CB 0.344 38.926 38.487 0.159 0.000 1.452 228 N HN -0.108 nan 8.380 nan 0.000 0.542 229 G N -0.480 108.501 108.800 0.301 0.000 2.422 229 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 229 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 229 G C 0.883 175.946 174.900 0.272 0.000 1.146 229 G CA 0.780 46.072 45.100 0.320 0.000 0.769 229 G HN 0.710 nan 8.290 nan 0.000 0.547 230 E N 0.596 120.907 120.200 0.187 0.000 2.118 230 E HA -0.178 4.172 4.350 0.000 0.000 0.195 230 E C 2.513 179.235 176.600 0.203 0.000 0.992 230 E CA 1.232 57.739 56.400 0.179 0.000 0.804 230 E CB -0.163 29.605 29.700 0.114 0.000 0.741 230 E HN 0.612 nan 8.360 nan 0.000 0.458 231 Q N -0.809 119.093 119.800 0.170 0.000 2.119 231 Q HA -0.141 4.199 4.340 0.000 0.000 0.201 231 Q C 2.048 178.062 176.000 0.024 0.000 0.972 231 Q CA 1.384 57.282 55.803 0.159 0.000 0.847 231 Q CB -0.266 28.614 28.738 0.236 0.000 0.903 231 Q HN 0.232 nan 8.270 nan 0.000 0.433 232 F N 0.607 120.302 119.950 -0.425 0.000 2.146 232 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 232 F C 1.882 177.495 175.800 -0.311 0.000 1.096 232 F CA 0.939 58.420 58.000 -0.866 0.000 1.275 232 F CB -0.403 38.160 39.000 -0.728 0.000 1.008 232 F HN 0.045 nan 8.300 nan 0.000 0.480 233 F N 1.263 121.109 119.950 -0.174 0.000 2.095 233 F HA -0.256 4.271 4.527 0.000 0.000 0.298 233 F C 2.398 178.068 175.800 -0.218 0.000 1.104 233 F CA 1.983 59.861 58.000 -0.202 0.000 1.232 233 F CB -0.742 38.231 39.000 -0.045 0.000 0.987 233 F HN -0.030 nan 8.300 nan 0.000 0.475 234 Q N -0.543 119.137 119.800 -0.200 0.000 2.096 234 Q HA -0.266 4.074 4.340 0.000 0.000 0.204 234 Q C 2.142 177.968 176.000 -0.289 0.000 0.982 234 Q CA 2.036 57.682 55.803 -0.262 0.000 0.850 234 Q CB -1.231 27.506 28.738 -0.002 0.000 0.901 234 Q HN 0.646 nan 8.270 nan 0.000 0.422 235 Y N 1.079 121.189 120.300 -0.317 0.000 2.145 235 Y HA -0.182 4.368 4.550 -0.000 0.000 0.286 235 Y C 2.175 177.820 175.900 -0.426 0.000 1.145 235 Y CA 1.329 59.280 58.100 -0.249 0.000 1.148 235 Y CB -0.251 38.163 38.460 -0.077 0.000 0.981 235 Y HN 0.003 nan 8.280 nan 0.000 0.507 236 L N 0.108 120.954 121.223 -0.628 0.000 2.056 236 L HA -0.232 4.108 4.340 0.000 0.000 0.207 236 L C 2.556 179.014 176.870 -0.687 0.000 1.078 236 L CA 1.799 56.061 54.840 -0.964 0.000 0.749 236 L CB -0.630 40.364 42.059 -1.776 0.000 0.901 236 L HN 0.148 nan 8.230 nan 0.000 0.433 237 K N 0.294 120.288 120.400 -0.677 0.000 2.032 237 K HA -0.232 4.088 4.320 0.000 0.000 0.209 237 K C 1.699 178.197 176.600 -0.171 0.000 1.048 237 K CA 1.998 58.013 56.287 -0.453 0.000 0.927 237 K CB -0.027 31.878 32.500 -0.993 0.000 0.712 237 K HN 0.216 nan 8.250 nan 0.000 0.441 238 D N 0.273 120.511 120.400 -0.271 0.000 2.117 238 D HA -0.137 4.503 4.640 0.000 0.000 0.197 238 D C 1.820 178.028 176.300 -0.153 0.000 0.987 238 D CA 1.419 55.307 54.000 -0.185 0.000 0.829 238 D CB -0.310 40.343 40.800 -0.245 0.000 0.961 238 D HN 0.382 nan 8.370 nan 0.000 0.460 239 A N 0.503 123.174 122.820 -0.248 0.000 1.883 239 A HA -0.198 4.122 4.320 0.000 0.000 0.217 239 A C 2.174 179.736 177.584 -0.036 0.000 1.186 239 A CA 1.263 53.186 52.037 -0.190 0.000 0.624 239 A CB -1.134 17.709 19.000 -0.262 0.000 0.822 239 A HN 0.261 nan 8.150 nan 0.000 0.444 240 F N 1.289 121.203 119.950 -0.061 0.000 2.069 240 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 240 F C 1.871 177.684 175.800 0.022 0.000 1.113 240 F CA 2.319 60.344 58.000 0.043 0.000 1.214 240 F CB -0.249 38.882 39.000 0.219 0.000 0.978 240 F HN 0.252 nan 8.300 nan 0.000 0.474 241 D N -0.030 120.536 120.400 0.277 0.000 2.117 241 D HA -0.162 4.478 4.640 0.000 0.000 0.197 241 D C 2.552 178.890 176.300 0.065 0.000 0.987 241 D CA 1.670 55.795 54.000 0.209 0.000 0.829 241 D CB -0.669 40.254 40.800 0.204 0.000 0.961 241 D HN 0.251 nan 8.370 nan 0.000 0.460 242 V N 0.955 120.872 119.914 0.006 0.000 2.295 242 V HA -0.194 3.926 4.120 0.000 0.000 0.246 242 V C 2.635 178.698 176.094 -0.052 0.000 1.049 242 V CA 1.139 63.425 62.300 -0.024 0.000 1.024 242 V CB -0.405 31.389 31.823 -0.049 0.000 0.648 242 V HN 0.189 nan 8.190 nan 0.000 0.447 243 L N -1.617 119.549 121.223 -0.095 0.000 2.093 243 L HA -0.180 4.160 4.340 0.000 0.000 0.208 243 L C 2.464 179.243 176.870 -0.151 0.000 1.085 243 L CA 1.730 56.496 54.840 -0.123 0.000 0.755 243 L CB -0.602 41.373 42.059 -0.140 0.000 0.904 243 L HN 0.370 nan 8.230 nan 0.000 0.435 244 Y N 1.079 121.140 120.300 -0.397 0.000 2.224 244 Y HA -0.304 4.246 4.550 -0.000 0.000 0.289 244 Y C 2.613 178.407 175.900 -0.176 0.000 1.146 244 Y CA 1.967 59.828 58.100 -0.398 0.000 1.182 244 Y CB 0.064 38.136 38.460 -0.647 0.000 0.983 244 Y HN 0.177 nan 8.280 nan 0.000 0.524 245 E N 0.546 120.742 120.200 -0.006 0.000 2.072 245 E HA -0.194 4.156 4.350 0.000 0.000 0.191 245 E C 1.934 178.482 176.600 -0.086 0.000 0.985 245 E CA 1.944 58.328 56.400 -0.027 0.000 0.801 245 E CB -0.268 29.451 29.700 0.031 0.000 0.750 245 E HN 0.591 nan 8.360 nan 0.000 0.452 246 E N -0.528 119.620 120.200 -0.087 0.000 2.118 246 E HA -0.160 4.190 4.350 0.000 0.000 0.195 246 E C 1.983 178.498 176.600 -0.141 0.000 0.992 246 E CA 0.950 57.292 56.400 -0.097 0.000 0.804 246 E CB -0.386 29.262 29.700 -0.086 0.000 0.741 246 E HN 0.463 nan 8.360 nan 0.000 0.458 247 G N 0.905 109.593 108.800 -0.187 0.000 2.535 247 G HA2 -0.181 3.779 3.960 0.000 0.000 0.218 247 G HA3 -0.181 3.779 3.960 0.000 0.000 0.218 247 G C 1.568 176.333 174.900 -0.225 0.000 1.122 247 G CA 0.640 45.604 45.100 -0.226 0.000 0.769 247 G HN 0.313 nan 8.290 nan 0.000 0.549 248 A N 0.491 123.188 122.820 -0.205 0.000 2.024 248 A HA 0.021 4.341 4.320 0.000 0.000 0.220 248 A C 2.488 180.025 177.584 -0.079 0.000 1.164 248 A CA 2.634 54.589 52.037 -0.138 0.000 0.643 248 A CB -0.370 18.570 19.000 -0.101 0.000 0.806 248 A HN 0.567 nan 8.150 nan 0.000 0.451 249 T N -6.154 108.344 114.554 -0.094 0.000 2.980 249 T HA 0.579 4.929 4.350 0.000 0.000 0.252 249 T C 0.436 175.056 174.700 -0.133 0.000 0.962 249 T CA 0.702 62.765 62.100 -0.061 0.000 0.932 249 T CB 0.368 69.209 68.868 -0.044 0.000 1.188 249 T HN 1.063 nan 8.240 nan 0.000 0.500 250 A N 2.280 124.963 122.820 -0.229 0.000 3.156 250 A HA 0.698 5.018 4.320 0.000 0.000 0.311 250 A C -3.251 174.126 177.584 -0.345 0.000 1.129 250 A CA -1.279 50.555 52.037 -0.338 0.000 0.809 250 A CB 0.639 19.521 19.000 -0.197 0.000 1.257 250 A HN 0.182 nan 8.150 nan 0.000 0.491 251 P HA 0.212 nan 4.420 nan 0.000 0.266 251 P C -0.213 177.043 177.300 -0.073 0.000 1.195 251 P CA 0.441 63.413 63.100 -0.213 0.000 0.768 251 P CB 0.799 32.381 31.700 -0.196 0.000 0.838 255 S N 4.744 120.345 115.700 -0.164 0.000 2.554 255 S HA 0.836 5.306 4.470 0.000 0.000 0.278 255 S C -0.524 173.939 174.600 -0.228 0.000 1.242 255 S CA -0.258 57.833 58.200 -0.181 0.000 1.051 255 S CB 1.066 64.223 63.200 -0.072 0.000 0.986 255 S HN 0.417 nan 8.310 nan 0.000 0.502 256 I N 2.089 122.497 120.570 -0.269 0.000 2.439 256 I HA 0.414 4.584 4.170 0.000 0.000 0.283 256 I C 0.535 176.639 176.117 -0.021 0.000 1.023 256 I CA -0.144 61.044 61.300 -0.188 0.000 1.100 256 I CB 1.518 39.310 38.000 -0.345 0.000 1.238 256 I HN 0.677 nan 8.210 nan 0.000 0.445 257 G N 6.897 115.719 108.800 0.036 0.000 2.348 257 G HA2 0.776 4.736 3.960 0.000 0.000 0.312 257 G HA3 0.776 4.736 3.960 0.000 0.000 0.312 257 G C -0.781 174.211 174.900 0.154 0.000 1.126 257 G CA -0.380 44.775 45.100 0.091 0.000 0.865 257 G HN 0.446 nan 8.290 nan 0.000 0.474 258 L N 1.428 122.654 121.223 0.005 0.000 2.409 258 L HA 0.533 4.873 4.340 0.000 0.000 0.262 258 L C -1.026 175.715 176.870 -0.215 0.000 0.992 258 L CA -1.127 53.739 54.840 0.044 0.000 0.817 258 L CB 2.735 44.846 42.059 0.087 0.000 1.350 258 L HN 0.543 nan 8.230 nan 0.000 0.411 259 H N -0.771 118.297 119.070 -0.003 0.000 2.679 259 H HA 0.283 4.839 4.556 0.000 0.000 0.360 259 H C 0.050 175.325 175.328 -0.089 0.000 1.105 259 H CA -0.686 55.322 56.048 -0.068 0.000 1.196 259 H CB 1.921 31.615 29.762 -0.112 0.000 1.636 259 H HN 0.599 nan 8.280 nan 0.000 0.531 260 C N 1.226 120.522 119.300 -0.008 0.000 2.429 260 C HA -0.130 4.330 4.460 0.000 0.000 0.277 260 C C 2.462 177.443 174.990 -0.014 0.000 1.262 260 C CA 1.375 60.378 59.018 -0.025 0.000 1.733 260 C CB -0.629 27.093 27.740 -0.030 0.000 2.010 260 C HN 0.848 nan 8.230 nan 0.000 0.483 261 R N 0.699 121.151 120.500 -0.081 0.000 2.276 261 R HA 0.089 4.429 4.340 0.000 0.000 0.203 261 R C 1.410 177.662 176.300 -0.080 0.000 1.017 261 R CA 1.068 57.129 56.100 -0.066 0.000 1.010 261 R CB -0.277 29.834 30.300 -0.317 0.000 0.900 261 R HN 0.444 nan 8.270 nan 0.000 0.469 262 L N -0.101 121.065 121.223 -0.095 0.000 2.546 262 L HA 0.208 4.548 4.340 0.000 0.000 0.185 262 L C 2.187 178.940 176.870 -0.194 0.000 1.247 262 L CA -0.000 54.744 54.840 -0.160 0.000 0.848 262 L CB -0.298 41.676 42.059 -0.143 0.000 1.133 262 L HN -0.009 nan 8.230 nan 0.000 0.504 263 I N 0.640 121.127 120.570 -0.139 0.000 3.291 263 I HA -0.039 4.131 4.170 0.000 0.000 0.279 263 I C 2.003 178.089 176.117 -0.052 0.000 1.294 263 I CA 0.577 61.776 61.300 -0.167 0.000 1.428 263 I CB 0.051 38.017 38.000 -0.057 0.000 1.070 263 I HN 0.254 nan 8.210 nan 0.000 0.478 264 G N 0.782 109.589 108.800 0.011 0.000 2.509 264 G HA2 -0.099 3.861 3.960 0.000 0.000 0.218 264 G HA3 -0.099 3.861 3.960 0.000 0.000 0.218 264 G C 0.904 175.906 174.900 0.171 0.000 1.124 264 G CA -0.185 44.964 45.100 0.081 0.000 0.776 264 G HN 0.126 nan 8.290 nan 0.000 0.547 265 R N 0.559 121.119 120.500 0.100 0.000 2.537 265 R HA 0.104 4.444 4.340 0.000 0.000 0.280 265 R C -1.250 175.038 176.300 -0.020 0.000 1.058 265 R CA -1.624 54.492 56.100 0.026 0.000 1.057 265 R CB 0.955 31.141 30.300 -0.190 0.000 0.973 265 R HN 0.109 nan 8.270 nan 0.000 0.438 266 P HA -0.154 nan 4.420 nan 0.000 0.218 266 P C 0.858 178.129 177.300 -0.049 0.000 1.148 266 P CA 1.278 64.374 63.100 -0.006 0.000 0.822 266 P CB 0.129 31.837 31.700 0.013 0.000 0.784 267 A N -0.221 122.550 122.820 -0.082 0.000 2.019 267 A HA -0.136 4.184 4.320 0.000 0.000 0.219 267 A C 1.697 179.203 177.584 -0.130 0.000 1.164 267 A CA 0.968 52.949 52.037 -0.093 0.000 0.644 267 A CB -0.674 18.262 19.000 -0.106 0.000 0.805 267 A HN 0.182 nan 8.150 nan 0.000 0.449 271 A N 0.046 122.932 122.820 0.110 0.000 1.933 271 A HA 0.123 4.443 4.320 0.000 0.000 0.218 271 A C 2.019 179.798 177.584 0.326 0.000 1.175 271 A CA 1.953 54.123 52.037 0.222 0.000 0.628 271 A CB -0.547 18.675 19.000 0.370 0.000 0.814 271 A HN 1.191 nan 8.150 nan 0.000 0.444 272 L N 0.063 121.477 121.223 0.318 0.000 2.027 272 L HA -0.120 4.220 4.340 0.000 0.000 0.206 272 L C 2.252 179.242 176.870 0.199 0.000 1.074 272 L CA 2.722 57.771 54.840 0.348 0.000 0.745 272 L CB -0.733 41.514 42.059 0.314 0.000 0.898 272 L HN 0.586 nan 8.230 nan 0.000 0.433 273 E N -0.326 119.907 120.200 0.054 0.000 2.077 273 E HA -0.282 4.068 4.350 0.000 0.000 0.193 273 E C 2.310 178.908 176.600 -0.003 0.000 0.989 273 E CA 1.489 57.857 56.400 -0.054 0.000 0.800 273 E CB -0.128 29.519 29.700 -0.090 0.000 0.746 273 E HN 0.639 nan 8.360 nan 0.000 0.452 274 R N -0.360 120.160 120.500 0.033 0.000 2.096 274 R HA -0.147 4.193 4.340 0.000 0.000 0.235 274 R C 2.256 178.712 176.300 0.260 0.000 1.127 274 R CA 1.437 57.527 56.100 -0.016 0.000 0.968 274 R CB -0.864 29.243 30.300 -0.322 0.000 0.861 274 R HN 0.187 nan 8.270 nan 0.000 0.440 275 F N 2.146 122.297 119.950 0.335 0.000 2.102 275 F HA -0.021 4.506 4.527 0.000 0.000 0.298 275 F C 2.014 177.969 175.800 0.258 0.000 1.105 275 F CA 0.937 59.165 58.000 0.380 0.000 1.239 275 F CB -0.172 38.968 39.000 0.234 0.000 0.991 275 F HN -0.110 nan 8.300 nan 0.000 0.474 276 I N 0.250 120.834 120.570 0.022 0.000 2.163 276 I HA -0.384 3.786 4.170 0.000 0.000 0.243 276 I C 2.452 178.475 176.117 -0.157 0.000 1.085 276 I CA 1.781 62.990 61.300 -0.151 0.000 1.347 276 I CB -0.712 37.098 38.000 -0.317 0.000 1.044 276 I HN 0.250 nan 8.210 nan 0.000 0.408 277 Q N -0.461 119.279 119.800 -0.099 0.000 2.084 277 Q HA -0.271 4.069 4.340 0.000 0.000 0.202 277 Q C 2.210 178.184 176.000 -0.043 0.000 0.978 277 Q CA 2.056 57.813 55.803 -0.077 0.000 0.844 277 Q CB -0.389 28.316 28.738 -0.054 0.000 0.898 277 Q HN 0.530 nan 8.270 nan 0.000 0.426 278 Y N 0.964 121.190 120.300 -0.125 0.000 2.128 278 Y HA -0.278 4.272 4.550 0.000 0.000 0.284 278 Y C 2.244 177.971 175.900 -0.289 0.000 1.154 278 Y CA 1.541 59.562 58.100 -0.132 0.000 1.149 278 Y CB -0.488 37.976 38.460 0.007 0.000 0.976 278 Y HN 0.088 nan 8.280 nan 0.000 0.505 279 A N 0.121 122.594 122.820 -0.578 0.000 1.902 279 A HA -0.258 4.062 4.320 0.000 0.000 0.217 279 A C 2.103 179.641 177.584 -0.078 0.000 1.181 279 A CA 1.958 53.569 52.037 -0.711 0.000 0.623 279 A CB -0.791 17.872 19.000 -0.561 0.000 0.818 279 A HN 0.688 nan 8.150 nan 0.000 0.443 280 Q N 0.069 119.897 119.800 0.047 0.000 2.291 280 Q HA -0.109 4.231 4.340 0.000 0.000 0.205 280 Q C 2.137 178.136 176.000 -0.003 0.000 0.970 280 Q CA 1.393 57.248 55.803 0.088 0.000 0.876 280 Q CB -0.208 28.482 28.738 -0.079 0.000 0.935 280 Q HN 0.855 nan 8.270 nan 0.000 0.455 281 S N -0.532 115.100 115.700 -0.113 0.000 2.561 281 S HA -0.043 4.427 4.470 0.000 0.000 0.225 281 S C 0.423 174.836 174.600 -0.311 0.000 0.977 281 S CA -0.054 58.019 58.200 -0.212 0.000 0.926 281 S CB -0.072 62.951 63.200 -0.295 0.000 0.769 281 S HN 0.273 nan 8.310 nan 0.000 0.533 282 H N 1.583 120.534 119.070 -0.199 0.000 2.463 282 H HA 0.402 4.958 4.556 0.000 0.000 0.332 282 H C -0.638 174.728 175.328 0.063 0.000 1.127 282 H CA -0.809 55.163 56.048 -0.127 0.000 1.238 282 H CB 0.933 30.507 29.762 -0.314 0.000 1.478 282 H HN 0.273 nan 8.280 nan 0.000 0.499 283 D N 1.492 122.036 120.400 0.240 0.000 2.360 283 D HA 0.023 4.663 4.640 0.000 0.000 0.242 283 D C 0.378 176.891 176.300 0.354 0.000 1.184 283 D CA 0.005 54.153 54.000 0.247 0.000 0.930 283 D CB 0.700 41.616 40.800 0.193 0.000 1.161 283 D HN 0.456 nan 8.370 nan 0.000 0.447 284 K N -1.248 119.312 120.400 0.266 0.000 3.150 284 K HA -0.130 4.190 4.320 0.000 0.000 0.267 284 K C -1.137 175.640 176.600 0.296 0.000 1.028 284 K CA 0.068 56.502 56.287 0.246 0.000 0.753 284 K CB -1.353 31.254 32.500 0.178 0.000 1.288 284 K HN 0.111 nan 8.250 nan 0.000 0.473 285 V N 0.805 120.884 119.914 0.275 0.000 2.409 285 V HA 0.328 4.448 4.120 0.000 0.000 0.291 285 V C -0.302 175.876 176.094 0.140 0.000 1.020 285 V CA -0.714 61.673 62.300 0.146 0.000 0.848 285 V CB 1.057 32.921 31.823 0.067 0.000 0.990 285 V HN 0.339 nan 8.190 nan 0.000 0.430 286 W N 6.954 128.142 121.300 -0.187 0.000 2.308 286 W HA 0.604 5.264 4.660 -0.000 0.000 0.311 286 W C -0.916 175.455 176.519 -0.247 0.000 1.088 286 W CA -1.907 55.346 57.345 -0.154 0.000 1.309 286 W CB 0.712 30.032 29.460 -0.233 0.000 1.229 286 W HN 0.419 nan 8.180 nan 0.000 0.427 287 F N 5.617 125.527 119.950 -0.066 0.000 2.390 287 F HA 0.552 5.079 4.527 0.000 0.000 0.361 287 F C 0.735 176.232 175.800 -0.504 0.000 1.124 287 F CA -0.402 57.498 58.000 -0.167 0.000 1.149 287 F CB 0.267 39.290 39.000 0.038 0.000 1.160 287 F HN 0.392 nan 8.300 nan 0.000 0.501 288 A N 4.571 127.026 122.820 -0.608 0.000 2.413 288 A HA 0.831 5.151 4.320 0.000 0.000 0.307 288 A C -0.270 177.056 177.584 -0.430 0.000 1.087 288 A CA -1.060 50.436 52.037 -0.902 0.000 0.750 288 A CB 1.233 19.094 19.000 -1.899 0.000 1.296 288 A HN 0.745 nan 8.150 nan 0.000 0.423 289 R N 0.335 120.666 120.500 -0.282 0.000 2.531 289 R HA 0.324 4.664 4.340 0.000 0.000 0.273 289 R C 0.897 177.059 176.300 -0.228 0.000 1.070 289 R CA -0.575 55.426 56.100 -0.165 0.000 1.112 289 R CB 0.805 31.084 30.300 -0.034 0.000 1.049 289 R HN 0.787 nan 8.270 nan 0.000 0.508 290 R N 1.538 121.906 120.500 -0.219 0.000 2.105 290 R HA -0.222 4.118 4.340 0.000 0.000 0.239 290 R C 1.936 177.993 176.300 -0.405 0.000 1.135 290 R CA 2.164 58.025 56.100 -0.399 0.000 0.967 290 R CB -0.193 29.823 30.300 -0.473 0.000 0.861 290 R HN 0.757 nan 8.270 nan 0.000 0.442 291 E N 0.887 121.043 120.200 -0.073 0.000 2.153 291 E HA -0.203 4.147 4.350 0.000 0.000 0.194 291 E C 0.919 177.609 176.600 0.150 0.000 0.988 291 E CA 1.444 57.932 56.400 0.147 0.000 0.811 291 E CB -0.122 29.735 29.700 0.262 0.000 0.746 291 E HN 0.267 nan 8.360 nan 0.000 0.466 292 D N 1.311 121.777 120.400 0.110 0.000 2.097 292 D HA -0.095 4.545 4.640 0.000 0.000 0.197 292 D C 2.184 178.733 176.300 0.415 0.000 0.984 292 D CA 1.034 55.187 54.000 0.255 0.000 0.826 292 D CB -0.220 40.692 40.800 0.187 0.000 0.973 292 D HN 0.309 nan 8.370 nan 0.000 0.460 293 I N 1.451 122.131 120.570 0.183 0.000 2.208 293 I HA -0.269 3.901 4.170 0.000 0.000 0.245 293 I C 2.539 178.916 176.117 0.432 0.000 1.097 293 I CA 1.087 62.595 61.300 0.346 0.000 1.363 293 I CB -0.231 37.765 38.000 -0.006 0.000 1.051 293 I HN -0.079 nan 8.210 nan 0.000 0.413 294 A N 0.906 123.855 122.820 0.214 0.000 1.877 294 A HA -0.202 4.118 4.320 0.000 0.000 0.216 294 A C 2.417 180.336 177.584 0.558 0.000 1.186 294 A CA 1.513 53.748 52.037 0.329 0.000 0.620 294 A CB -0.572 18.604 19.000 0.294 0.000 0.822 294 A HN 0.312 nan 8.150 nan 0.000 0.443 295 R N -1.786 118.981 120.500 0.444 0.000 2.096 295 R HA -0.150 4.190 4.340 0.000 0.000 0.235 295 R C 2.225 178.811 176.300 0.477 0.000 1.127 295 R CA 1.546 57.892 56.100 0.410 0.000 0.968 295 R CB -0.565 29.915 30.300 0.299 0.000 0.861 295 R HN 0.806 nan 8.270 nan 0.000 0.440 296 H N -0.156 119.191 119.070 0.463 0.000 2.352 296 H HA -0.187 4.369 4.556 0.000 0.000 0.299 296 H C 1.791 177.421 175.328 0.504 0.000 1.097 296 H CA 1.885 58.210 56.048 0.461 0.000 1.311 296 H CB -0.128 29.989 29.762 0.592 0.000 1.377 296 H HN 0.283 nan 8.280 nan 0.000 0.504 297 W N 0.615 122.154 121.300 0.398 0.000 2.381 297 W HA -0.163 4.497 4.660 0.000 0.000 0.301 297 W C 1.985 178.734 176.519 0.384 0.000 1.205 297 W CA 1.490 59.019 57.345 0.306 0.000 1.285 297 W CB -0.331 29.165 29.460 0.060 0.000 1.133 297 W HN 0.445 nan 8.180 nan 0.000 0.521 298 H N -0.301 119.105 119.070 0.560 0.000 2.421 298 H HA -0.104 4.452 4.556 0.000 0.000 0.298 298 H C 2.237 177.738 175.328 0.290 0.000 1.087 298 H CA 1.303 57.684 56.048 0.556 0.000 1.330 298 H CB 0.275 30.309 29.762 0.452 0.000 1.388 298 H HN -0.037 nan 8.280 nan 0.000 0.526 299 R N 0.532 121.201 120.500 0.282 0.000 2.075 299 R HA -0.014 4.326 4.340 0.000 0.000 0.220 299 R C 1.951 178.204 176.300 -0.078 0.000 1.118 299 R CA 0.603 56.760 56.100 0.095 0.000 0.986 299 R CB -0.006 30.342 30.300 0.080 0.000 0.884 299 R HN 0.367 nan 8.270 nan 0.000 0.439 300 E N -0.052 119.996 120.200 -0.253 0.000 2.340 300 E HA 0.037 4.387 4.350 0.000 0.000 0.194 300 E C 0.157 176.262 176.600 -0.824 0.000 0.996 300 E CA 0.546 56.611 56.400 -0.558 0.000 0.869 300 E CB 0.301 29.515 29.700 -0.810 0.000 0.835 300 E HN 0.440 nan 8.360 nan 0.000 0.493 301 H N 0.470 119.313 119.070 -0.377 0.000 2.535 301 H HA 0.234 4.790 4.556 0.000 0.000 0.232 301 H C -2.283 173.118 175.328 0.121 0.000 1.405 301 H CA -1.692 54.149 56.048 -0.345 0.000 1.224 301 H CB 0.718 29.823 29.762 -1.096 0.000 1.763 301 H HN 0.027 nan 8.280 nan 0.000 0.529 302 P HA -0.095 nan 4.420 nan 0.000 0.269 302 P C 0.305 177.552 177.300 -0.089 0.000 1.209 302 P CA -0.157 63.008 63.100 0.108 0.000 0.776 302 P CB 0.799 32.502 31.700 0.005 0.000 0.876 303 F N 1.355 120.803 119.950 -0.837 0.000 2.608 303 F HA 0.278 4.805 4.527 -0.000 0.000 0.380 303 F C 0.376 175.942 175.800 -0.389 0.000 1.083 303 F CA 0.677 58.066 58.000 -1.018 0.000 1.266 303 F CB -0.097 38.080 39.000 -1.371 0.000 1.076 303 F HN 0.424 nan 8.300 nan 0.000 0.574 304 Q N 4.346 123.499 119.800 -1.077 0.000 2.325 304 Q HA 0.605 4.945 4.340 0.000 0.000 0.270 304 Q C 0.019 175.378 176.000 -1.069 0.000 1.020 304 Q CA -0.397 54.929 55.803 -0.794 0.000 0.785 304 Q CB 0.330 28.849 28.738 -0.366 0.000 1.259 304 Q HN 1.152 nan 8.270 nan 0.000 0.452 305 E N 0.000 119.733 120.200 -0.778 0.000 2.725 305 E HA 0.000 4.350 4.350 0.000 0.000 0.291 305 E CA 0.000 56.142 56.400 -0.430 0.000 0.976 305 E CB 0.000 29.627 29.700 -0.121 0.000 0.812 305 E HN 0.000 nan 8.360 nan 0.000 0.440