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 2x5a_1_I DATA FIRST_RESID 2 DATA SEQUENCE TIKNFTFFSP NSTEFPVGSN NDGKLYMMLT GMDYRTIRRK DWSSPLNTAL DATA SEQUENCE NVQYTNTSII AGGRYFELLN ETVALKGDSV NYIHANIDLT QTANPVSLSA DATA SEQUENCE ETANNSNGVD INNGSGVLKV CFDIVTTSGT GVTSTKPIVQ TSTLDSISVN DATA SEQUENCE DMTVSGSIDV PVQTLTVEAG NGLQLQLTKK NNDLVIVRFF GSVSNIQKGW DATA SEQUENCE NMSGTWVDRP FRPAAVQSLV GHFAGRDTSF HIDINPNGSI TWWGANIDKT DATA SEQUENCE PIATRGNGSY FIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.696 174.700 -0.007 0.000 1.109 2 T CA 0.000 62.097 62.100 -0.006 0.000 1.349 2 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 3 I N 2.318 122.873 120.570 -0.026 0.000 2.330 3 I HA 0.401 4.571 4.170 -0.000 0.000 0.289 3 I C 0.287 176.360 176.117 -0.074 0.000 1.001 3 I CA -0.752 60.523 61.300 -0.042 0.000 1.193 3 I CB 1.549 39.510 38.000 -0.066 0.000 1.345 3 I HN 0.448 nan 8.210 nan 0.000 0.461 4 K N 6.022 126.379 120.400 -0.070 0.000 2.268 4 K HA 0.331 4.651 4.320 -0.000 0.000 0.276 4 K C -0.687 175.655 176.600 -0.429 0.000 1.080 4 K CA -0.399 55.761 56.287 -0.213 0.000 0.910 4 K CB 0.609 33.057 32.500 -0.086 0.000 1.163 4 K HN 0.557 nan 8.250 nan 0.000 0.465 5 N N 1.969 120.358 118.700 -0.518 0.000 2.518 5 N HA 0.246 4.986 4.740 -0.000 0.000 0.283 5 N C -0.134 175.005 175.510 -0.618 0.000 1.119 5 N CA -0.212 52.512 53.050 -0.544 0.000 0.983 5 N CB 0.675 38.477 38.487 -1.142 0.000 1.139 5 N HN 0.380 nan 8.380 nan 0.000 0.465 6 F N -0.941 119.144 119.950 0.225 0.000 2.347 6 F HA 0.140 4.667 4.527 -0.000 0.000 0.266 6 F C 1.284 177.114 175.800 0.049 0.000 0.884 6 F CA -0.241 57.846 58.000 0.144 0.000 1.123 6 F CB 0.154 39.189 39.000 0.058 0.000 1.098 6 F HN 0.267 nan 8.300 nan 0.000 0.803 7 T N 2.698 117.214 114.554 -0.064 0.000 4.320 7 T HA 0.260 4.610 4.350 -0.000 0.000 0.221 7 T C -1.014 173.202 174.700 -0.807 0.000 0.896 7 T CA 0.554 62.425 62.100 -0.383 0.000 0.928 7 T CB -1.635 66.994 68.868 -0.398 0.000 1.369 7 T HN -0.095 nan 8.240 nan 0.000 0.836 8 F N 0.862 120.802 119.950 -0.016 0.000 2.608 8 F HA 0.489 5.016 4.527 -0.000 0.000 0.309 8 F C -0.048 175.851 175.800 0.165 0.000 1.103 8 F CA -2.493 55.493 58.000 -0.023 0.000 0.954 8 F CB 1.202 39.977 39.000 -0.375 0.000 1.267 8 F HN 0.265 nan 8.300 nan 0.000 0.444 9 F N 0.276 120.387 119.950 0.270 0.000 2.450 9 F HA 0.654 5.180 4.527 -0.000 0.000 0.339 9 F C -0.124 175.860 175.800 0.308 0.000 1.146 9 F CA -0.282 57.857 58.000 0.231 0.000 1.267 9 F CB 0.589 39.672 39.000 0.139 0.000 1.178 9 F HN 0.300 nan 8.300 nan 0.000 0.585 10 S N 4.642 120.457 115.700 0.193 0.000 2.566 10 S HA 0.309 4.779 4.470 -0.000 0.000 0.324 10 S C -1.967 172.676 174.600 0.073 0.000 1.081 10 S CA -0.834 57.361 58.200 -0.007 0.000 1.105 10 S CB 1.536 64.734 63.200 -0.003 0.000 0.981 10 S HN 0.561 nan 8.310 nan 0.000 0.464 11 P HA 0.013 nan 4.420 nan 0.000 0.217 11 P C 0.668 178.009 177.300 0.068 0.000 1.151 11 P CA 0.835 64.019 63.100 0.139 0.000 0.828 11 P CB 0.162 31.922 31.700 0.099 0.000 0.788 12 N N -1.127 117.569 118.700 -0.008 0.000 2.322 12 N HA 0.047 4.787 4.740 -0.000 0.000 0.194 12 N C -0.053 175.448 175.510 -0.014 0.000 1.126 12 N CA 0.291 53.331 53.050 -0.017 0.000 0.845 12 N CB -0.179 38.279 38.487 -0.049 0.000 0.976 12 N HN -0.093 nan 8.380 nan 0.000 0.475 13 S N -0.801 114.902 115.700 0.005 0.000 3.521 13 S HA -0.154 4.316 4.470 -0.000 0.000 0.328 13 S C 1.206 175.800 174.600 -0.010 0.000 1.165 13 S CA 1.438 59.649 58.200 0.019 0.000 0.941 13 S CB -1.730 61.492 63.200 0.036 0.000 0.951 13 S HN 0.730 nan 8.310 nan 0.000 0.539 14 T N -3.934 110.582 114.554 -0.063 0.000 3.029 14 T HA 0.267 4.617 4.350 -0.000 0.000 0.256 14 T C 1.094 175.689 174.700 -0.174 0.000 0.914 14 T CA 0.328 62.377 62.100 -0.085 0.000 0.880 14 T CB 0.084 68.905 68.868 -0.077 0.000 1.246 14 T HN 0.178 nan 8.240 nan 0.000 0.523 15 E N 1.789 121.800 120.200 -0.314 0.000 2.021 15 E HA -0.004 4.346 4.350 -0.000 0.000 0.200 15 E C -0.389 175.700 176.600 -0.852 0.000 1.015 15 E CA 1.545 57.522 56.400 -0.705 0.000 0.824 15 E CB -0.253 28.855 29.700 -0.986 0.000 0.762 15 E HN 0.633 nan 8.360 nan 0.000 0.454 16 F N 0.608 120.530 119.950 -0.047 0.000 2.449 16 F HA 0.341 4.868 4.527 -0.000 0.000 0.344 16 F C -2.266 173.570 175.800 0.060 0.000 1.180 16 F CA -2.753 55.224 58.000 -0.038 0.000 1.209 16 F CB 0.733 39.717 39.000 -0.026 0.000 1.440 16 F HN -0.160 nan 8.300 nan 0.000 0.526 17 P HA 0.252 nan 4.420 nan 0.000 0.286 17 P C -0.700 176.818 177.300 0.364 0.000 1.269 17 P CA -0.423 62.806 63.100 0.214 0.000 0.787 17 P CB 2.304 34.083 31.700 0.132 0.000 0.920 18 V N 3.495 123.596 119.914 0.312 0.000 2.384 18 V HA 0.708 4.828 4.120 -0.000 0.000 0.287 18 V C 0.315 176.459 176.094 0.084 0.000 1.020 18 V CA -0.209 62.251 62.300 0.265 0.000 0.850 18 V CB 0.868 32.822 31.823 0.218 0.000 0.987 18 V HN 0.736 nan 8.190 nan 0.000 0.436 19 G N 3.890 112.696 108.800 0.011 0.000 2.535 19 G HA2 0.388 4.348 3.960 -0.000 0.000 0.303 19 G HA3 0.388 4.348 3.960 -0.000 0.000 0.303 19 G C 1.076 175.949 174.900 -0.045 0.000 1.237 19 G CA 0.184 45.284 45.100 -0.000 0.000 0.986 19 G HN 1.192 nan 8.290 nan 0.000 0.494 20 S N 0.229 115.929 115.700 0.001 0.000 2.370 20 S HA -0.222 4.247 4.470 -0.000 0.000 0.226 20 S C 1.986 176.586 174.600 0.001 0.000 1.033 20 S CA 1.792 60.006 58.200 0.024 0.000 1.011 20 S CB -0.504 62.728 63.200 0.053 0.000 0.852 20 S HN 0.756 nan 8.310 nan 0.000 0.457 21 N N 2.819 121.508 118.700 -0.018 0.000 2.216 21 N HA -0.121 4.619 4.740 -0.000 0.000 0.183 21 N C 1.194 176.638 175.510 -0.110 0.000 1.017 21 N CA 1.576 54.613 53.050 -0.022 0.000 0.861 21 N CB -1.125 37.362 38.487 0.000 0.000 0.986 21 N HN 0.645 nan 8.380 nan 0.000 0.428 22 N N 0.726 119.287 118.700 -0.231 0.000 2.142 22 N HA -0.095 4.645 4.740 -0.000 0.000 0.186 22 N C 0.925 176.180 175.510 -0.425 0.000 1.023 22 N CA 1.313 54.078 53.050 -0.475 0.000 0.852 22 N CB -0.066 37.857 38.487 -0.939 0.000 0.998 22 N HN 0.177 nan 8.380 nan 0.000 0.424 23 D N -0.203 119.990 120.400 -0.345 0.000 2.162 23 D HA 0.011 4.651 4.640 -0.000 0.000 0.203 23 D C 2.107 178.119 176.300 -0.480 0.000 0.967 23 D CA 0.666 54.380 54.000 -0.477 0.000 0.840 23 D CB -0.557 40.036 40.800 -0.345 0.000 0.972 23 D HN 0.294 nan 8.370 nan 0.000 0.482 24 G N 0.763 109.480 108.800 -0.140 0.000 2.440 24 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 24 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 24 G C 1.635 176.519 174.900 -0.026 0.000 1.154 24 G CA 0.700 45.820 45.100 0.033 0.000 0.767 24 G HN 0.262 nan 8.290 nan 0.000 0.552 25 K N -0.440 119.908 120.400 -0.086 0.000 2.148 25 K HA 0.060 4.380 4.320 -0.000 0.000 0.204 25 K C 2.382 178.915 176.600 -0.111 0.000 1.050 25 K CA 0.835 57.077 56.287 -0.075 0.000 0.942 25 K CB -0.205 32.260 32.500 -0.058 0.000 0.724 25 K HN 0.317 nan 8.250 nan 0.000 0.446 26 L N 0.149 121.245 121.223 -0.211 0.000 1.994 26 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 26 L C 1.933 178.711 176.870 -0.154 0.000 1.071 26 L CA 1.746 56.444 54.840 -0.238 0.000 0.745 26 L CB -0.570 41.252 42.059 -0.396 0.000 0.892 26 L HN 0.074 nan 8.230 nan 0.000 0.431 27 Y N -0.444 119.822 120.300 -0.057 0.000 2.224 27 Y HA -0.193 4.357 4.550 -0.000 0.000 0.289 27 Y C 2.575 178.438 175.900 -0.063 0.000 1.146 27 Y CA 1.614 59.681 58.100 -0.055 0.000 1.182 27 Y CB -0.891 37.541 38.460 -0.047 0.000 0.983 27 Y HN 0.208 nan 8.280 nan 0.000 0.524 28 M N -1.206 118.429 119.600 0.057 0.000 2.159 28 M HA -0.263 4.217 4.480 -0.000 0.000 0.263 28 M C 2.066 178.348 176.300 -0.029 0.000 1.063 28 M CA 1.800 57.081 55.300 -0.030 0.000 1.110 28 M CB -0.369 32.157 32.600 -0.124 0.000 1.374 28 M HN 0.283 nan 8.290 nan 0.000 0.411 29 M N -0.395 119.191 119.600 -0.023 0.000 2.200 29 M HA -0.127 4.353 4.480 -0.000 0.000 0.265 29 M C 1.961 178.258 176.300 -0.005 0.000 1.066 29 M CA 1.263 56.553 55.300 -0.018 0.000 1.127 29 M CB -0.242 32.346 32.600 -0.021 0.000 1.379 29 M HN 0.222 nan 8.290 nan 0.000 0.420 30 L N -1.051 120.179 121.223 0.011 0.000 2.017 30 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 30 L C 2.621 179.498 176.870 0.012 0.000 1.073 30 L CA 1.541 56.393 54.840 0.021 0.000 0.745 30 L CB -0.842 41.251 42.059 0.057 0.000 0.894 30 L HN 0.283 nan 8.230 nan 0.000 0.432 31 T N -1.237 113.324 114.554 0.012 0.000 3.054 31 T HA 0.119 4.469 4.350 -0.000 0.000 0.259 31 T C 1.054 175.747 174.700 -0.012 0.000 1.092 31 T CA 0.768 62.865 62.100 -0.004 0.000 1.121 31 T CB -0.157 68.704 68.868 -0.011 0.000 0.912 31 T HN 0.605 nan 8.240 nan 0.000 0.489 32 G N 2.460 111.251 108.800 -0.014 0.000 2.370 32 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.268 32 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.268 32 G C -0.156 174.729 174.900 -0.025 0.000 1.122 32 G CA 0.357 45.447 45.100 -0.018 0.000 0.963 32 G HN 0.796 nan 8.290 nan 0.000 0.500 33 M N -1.033 118.542 119.600 -0.042 0.000 2.662 33 M HA 0.875 5.355 4.480 -0.000 0.000 0.310 33 M C -0.192 176.050 176.300 -0.096 0.000 1.204 33 M CA -0.912 54.355 55.300 -0.055 0.000 0.891 33 M CB 1.857 34.422 32.600 -0.057 0.000 1.732 33 M HN 0.129 nan 8.290 nan 0.000 0.467 34 D N 0.277 120.628 120.400 -0.083 0.000 2.627 34 D HA 0.264 4.904 4.640 -0.000 0.000 0.259 34 D C -0.104 176.106 176.300 -0.149 0.000 1.164 34 D CA -0.379 53.557 54.000 -0.105 0.000 1.087 34 D CB 0.155 40.965 40.800 0.016 0.000 1.217 34 D HN 0.691 nan 8.370 nan 0.000 0.630 35 Y N -1.041 119.283 120.300 0.041 0.000 2.529 35 Y HA 0.216 4.766 4.550 -0.000 0.000 0.290 35 Y C 1.948 177.882 175.900 0.056 0.000 1.177 35 Y CA 0.160 58.290 58.100 0.049 0.000 1.305 35 Y CB 0.121 38.607 38.460 0.043 0.000 1.047 35 Y HN 0.084 nan 8.280 nan 0.000 0.522 36 R N -1.366 119.229 120.500 0.157 0.000 2.265 36 R HA 0.114 4.454 4.340 -0.000 0.000 0.194 36 R C 0.760 177.116 176.300 0.092 0.000 0.931 36 R CA 0.458 56.630 56.100 0.121 0.000 1.032 36 R CB 0.383 30.741 30.300 0.096 0.000 0.980 36 R HN 0.012 nan 8.270 nan 0.000 0.497 37 T N 0.711 115.304 114.554 0.064 0.000 2.940 37 T HA 0.569 4.919 4.350 -0.000 0.000 0.288 37 T C -0.820 173.899 174.700 0.032 0.000 1.045 37 T CA -0.799 61.328 62.100 0.045 0.000 1.018 37 T CB 1.163 70.045 68.868 0.023 0.000 1.151 37 T HN 0.076 nan 8.240 nan 0.000 0.529 38 I N -0.159 120.422 120.570 0.020 0.000 3.264 38 I HA 0.721 4.891 4.170 -0.000 0.000 0.315 38 I C -1.359 174.730 176.117 -0.046 0.000 1.154 38 I CA -1.403 59.888 61.300 -0.015 0.000 0.962 38 I CB 1.933 39.925 38.000 -0.013 0.000 1.265 38 I HN 0.510 nan 8.210 nan 0.000 0.463 39 R N 2.738 123.185 120.500 -0.089 0.000 2.388 39 R HA 0.513 4.853 4.340 -0.000 0.000 0.314 39 R C -0.746 175.459 176.300 -0.159 0.000 0.959 39 R CA -0.544 55.496 56.100 -0.100 0.000 0.851 39 R CB 1.565 31.816 30.300 -0.082 0.000 1.168 39 R HN 0.672 nan 8.270 nan 0.000 0.472 40 R N 2.455 122.861 120.500 -0.157 0.000 2.621 40 R HA 0.442 4.782 4.340 -0.000 0.000 0.292 40 R C -1.285 174.874 176.300 -0.236 0.000 0.969 40 R CA -0.735 55.237 56.100 -0.213 0.000 0.887 40 R CB 1.829 32.031 30.300 -0.163 0.000 1.180 40 R HN 0.378 nan 8.270 nan 0.000 0.450 41 K N 2.383 122.574 120.400 -0.349 0.000 2.535 41 K HA 0.281 4.601 4.320 -0.000 0.000 0.250 41 K C -1.644 174.536 176.600 -0.701 0.000 0.948 41 K CA -0.427 55.521 56.287 -0.564 0.000 0.796 41 K CB 1.467 33.474 32.500 -0.822 0.000 1.216 41 K HN 0.476 nan 8.250 nan 0.000 0.432 42 D N 4.790 124.893 120.400 -0.494 0.000 2.396 42 D HA 0.083 4.723 4.640 -0.000 0.000 0.225 42 D C 0.170 176.274 176.300 -0.326 0.000 1.121 42 D CA -0.103 53.712 54.000 -0.308 0.000 0.853 42 D CB 0.498 41.243 40.800 -0.091 0.000 1.043 42 D HN 0.631 nan 8.370 nan 0.000 0.500 43 W N 1.849 123.162 121.300 0.022 0.000 2.518 43 W HA -0.093 4.567 4.660 -0.000 0.000 0.273 43 W C 1.103 177.634 176.519 0.019 0.000 1.247 43 W CA -0.047 57.308 57.345 0.016 0.000 1.288 43 W CB 0.215 29.684 29.460 0.014 0.000 1.107 43 W HN 0.219 nan 8.180 nan 0.000 0.586 44 S N -1.046 114.773 115.700 0.198 0.000 2.619 44 S HA 0.490 4.960 4.470 -0.000 0.000 0.280 44 S C -0.448 174.200 174.600 0.080 0.000 1.150 44 S CA -0.976 57.298 58.200 0.123 0.000 0.978 44 S CB 1.518 64.793 63.200 0.126 0.000 1.041 44 S HN -0.096 nan 8.310 nan 0.000 0.485 45 S N 4.115 119.842 115.700 0.045 0.000 2.563 45 S HA 0.229 4.699 4.470 -0.000 0.000 0.294 45 S C -2.251 172.354 174.600 0.008 0.000 1.279 45 S CA -0.188 58.025 58.200 0.020 0.000 1.069 45 S CB -0.416 62.787 63.200 0.004 0.000 0.828 45 S HN 0.643 nan 8.310 nan 0.000 0.497 46 P HA 0.247 nan 4.420 nan 0.000 0.276 46 P C -0.646 176.581 177.300 -0.121 0.000 1.230 46 P CA -0.359 62.678 63.100 -0.106 0.000 0.776 46 P CB 0.351 31.870 31.700 -0.302 0.000 0.888 47 L N 3.618 124.780 121.223 -0.102 0.000 2.397 47 L HA 0.277 4.617 4.340 -0.000 0.000 0.271 47 L C 0.755 177.561 176.870 -0.106 0.000 1.148 47 L CA -0.082 54.711 54.840 -0.079 0.000 0.825 47 L CB 0.245 42.277 42.059 -0.044 0.000 1.117 47 L HN 0.314 nan 8.230 nan 0.000 0.456 48 N N 1.376 120.027 118.700 -0.081 0.000 2.479 48 N HA 0.290 5.030 4.740 -0.000 0.000 0.261 48 N C -1.047 174.432 175.510 -0.052 0.000 0.979 48 N CA -0.364 52.639 53.050 -0.079 0.000 0.930 48 N CB 1.937 40.378 38.487 -0.078 0.000 1.172 48 N HN 0.479 nan 8.380 nan 0.000 0.499 49 T N 1.228 115.755 114.554 -0.045 0.000 2.963 49 T HA 0.567 4.917 4.350 -0.000 0.000 0.343 49 T C 0.859 175.544 174.700 -0.026 0.000 1.146 49 T CA -0.133 61.949 62.100 -0.030 0.000 1.016 49 T CB 1.016 69.871 68.868 -0.022 0.000 1.046 49 T HN 0.701 nan 8.240 nan 0.000 0.496 50 A N 3.450 126.256 122.820 -0.024 0.000 5.308 50 A HA -0.213 4.107 4.320 -0.000 0.000 0.321 50 A C 0.693 178.262 177.584 -0.024 0.000 1.849 50 A CA 0.940 52.964 52.037 -0.021 0.000 0.713 50 A CB -1.488 17.504 19.000 -0.014 0.000 1.360 50 A HN 0.721 nan 8.150 nan 0.000 0.384 51 L N 1.443 122.655 121.223 -0.017 0.000 2.998 51 L HA 0.305 4.645 4.340 -0.000 0.000 0.234 51 L C -0.032 176.829 176.870 -0.015 0.000 1.350 51 L CA -0.092 54.738 54.840 -0.017 0.000 1.202 51 L CB -0.736 41.317 42.059 -0.010 0.000 1.583 51 L HN 0.470 nan 8.230 nan 0.000 0.456 52 N N -0.152 118.534 118.700 -0.023 0.000 2.331 52 N HA 0.352 5.092 4.740 -0.000 0.000 0.280 52 N C -1.548 173.931 175.510 -0.052 0.000 1.155 52 N CA -0.330 52.706 53.050 -0.022 0.000 0.822 52 N CB 3.528 42.008 38.487 -0.011 0.000 1.619 52 N HN -0.205 nan 8.380 nan 0.000 0.476 53 V N 1.834 121.708 119.914 -0.067 0.000 2.409 53 V HA 0.284 4.404 4.120 -0.000 0.000 0.290 53 V C -0.714 175.267 176.094 -0.188 0.000 1.017 53 V CA -0.433 61.766 62.300 -0.168 0.000 0.841 53 V CB 1.389 33.067 31.823 -0.241 0.000 1.003 53 V HN 0.621 nan 8.190 nan 0.000 0.426 54 Q N 5.554 125.250 119.800 -0.174 0.000 2.331 54 Q HA 0.361 4.701 4.340 -0.000 0.000 0.257 54 Q C -1.603 174.317 176.000 -0.133 0.000 0.957 54 Q CA -0.633 55.122 55.803 -0.079 0.000 0.923 54 Q CB 1.019 29.745 28.738 -0.019 0.000 1.212 54 Q HN 0.806 nan 8.270 nan 0.000 0.443 55 Y N 3.234 123.573 120.300 0.065 0.000 2.600 55 Y HA 0.003 4.553 4.550 -0.000 0.000 0.351 55 Y C 1.822 177.760 175.900 0.064 0.000 1.042 55 Y CA 0.060 58.204 58.100 0.072 0.000 1.333 55 Y CB 0.670 39.190 38.460 0.101 0.000 1.172 55 Y HN 0.745 nan 8.280 nan 0.000 0.517 56 T N -1.058 113.585 114.554 0.148 0.000 2.607 56 T HA -0.231 4.119 4.350 -0.000 0.000 0.267 56 T C 0.660 175.447 174.700 0.145 0.000 1.049 56 T CA 1.688 63.859 62.100 0.117 0.000 1.162 56 T CB -0.136 68.781 68.868 0.081 0.000 0.863 56 T HN 0.431 nan 8.240 nan 0.000 0.424 57 N N 0.858 119.669 118.700 0.185 0.000 2.793 57 N HA 0.278 5.018 4.740 -0.000 0.000 0.251 57 N C -2.106 173.574 175.510 0.283 0.000 1.308 57 N CA -0.319 52.871 53.050 0.234 0.000 0.781 57 N CB 1.407 40.041 38.487 0.245 0.000 1.439 57 N HN 0.278 nan 8.380 nan 0.000 0.562 58 T N 1.129 115.798 114.554 0.192 0.000 2.881 58 T HA 0.442 4.792 4.350 -0.000 0.000 0.291 58 T C -0.592 174.077 174.700 -0.051 0.000 0.990 58 T CA -0.440 61.683 62.100 0.039 0.000 0.976 58 T CB 1.036 69.920 68.868 0.026 0.000 0.970 58 T HN 0.223 nan 8.240 nan 0.000 0.438 59 S N 3.203 118.876 115.700 -0.044 0.000 2.480 59 S HA 0.664 5.134 4.470 -0.000 0.000 0.286 59 S C -0.179 174.181 174.600 -0.401 0.000 1.180 59 S CA -0.671 57.441 58.200 -0.147 0.000 1.075 59 S CB 0.343 63.749 63.200 0.344 0.000 0.996 59 S HN 0.539 nan 8.310 nan 0.000 0.487 60 I N 2.966 123.054 120.570 -0.804 0.000 2.582 60 I HA 0.452 4.622 4.170 -0.000 0.000 0.292 60 I C -0.989 174.563 176.117 -0.941 0.000 1.066 60 I CA -0.597 60.154 61.300 -0.915 0.000 1.053 60 I CB 1.882 39.187 38.000 -1.158 0.000 1.241 60 I HN 0.480 nan 8.210 nan 0.000 0.421 61 I N 5.490 125.798 120.570 -0.438 0.000 2.388 61 I HA 0.516 4.686 4.170 -0.000 0.000 0.281 61 I C 0.044 176.090 176.117 -0.118 0.000 1.046 61 I CA -0.301 60.878 61.300 -0.201 0.000 1.187 61 I CB 1.227 39.192 38.000 -0.059 0.000 1.351 61 I HN 0.581 nan 8.210 nan 0.000 0.472 62 A N 4.290 127.105 122.820 -0.008 0.000 2.273 62 A HA 0.673 4.993 4.320 -0.000 0.000 0.315 62 A C 0.954 178.628 177.584 0.150 0.000 1.256 62 A CA -0.068 52.038 52.037 0.115 0.000 0.851 62 A CB 0.750 19.904 19.000 0.258 0.000 1.172 62 A HN 1.061 nan 8.150 nan 0.000 0.508 63 G N 1.417 110.262 108.800 0.074 0.000 2.249 63 G HA2 0.141 4.101 3.960 -0.000 0.000 0.273 63 G HA3 0.141 4.101 3.960 -0.000 0.000 0.273 63 G C 1.529 176.435 174.900 0.010 0.000 1.036 63 G CA 1.123 46.234 45.100 0.017 0.000 0.824 63 G HN 2.770 nan 8.290 nan 0.000 0.504 64 G N -1.761 107.049 108.800 0.017 0.000 2.162 64 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.260 64 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.260 64 G C 0.427 175.442 174.900 0.191 0.000 0.976 64 G CA 0.816 45.976 45.100 0.101 0.000 0.655 64 G HN 1.075 nan 8.290 nan 0.000 0.533 65 R N -0.264 120.342 120.500 0.178 0.000 2.229 65 R HA 0.466 4.806 4.340 -0.000 0.000 0.332 65 R C -0.543 175.897 176.300 0.234 0.000 0.989 65 R CA -0.968 55.269 56.100 0.228 0.000 0.842 65 R CB 0.886 31.323 30.300 0.230 0.000 1.119 65 R HN 0.301 nan 8.270 nan 0.000 0.456 66 Y N 4.601 124.934 120.300 0.055 0.000 2.299 66 Y HA 0.429 4.979 4.550 -0.000 0.000 0.326 66 Y C -0.705 175.248 175.900 0.088 0.000 1.164 66 Y CA -0.689 57.370 58.100 -0.069 0.000 1.234 66 Y CB 0.607 38.986 38.460 -0.135 0.000 1.219 66 Y HN 0.542 nan 8.280 nan 0.000 0.497 67 F N 1.854 121.360 119.950 -0.741 0.000 2.665 67 F HA 0.566 5.093 4.527 -0.000 0.000 0.308 67 F C -1.627 173.780 175.800 -0.655 0.000 1.112 67 F CA -1.250 56.412 58.000 -0.563 0.000 0.972 67 F CB 1.155 39.993 39.000 -0.270 0.000 1.295 67 F HN 0.390 nan 8.300 nan 0.000 0.440 68 E N 2.977 123.033 120.200 -0.239 0.000 2.191 68 E HA 0.582 4.932 4.350 -0.000 0.000 0.274 68 E C -1.292 175.316 176.600 0.014 0.000 0.948 68 E CA -0.995 55.318 56.400 -0.145 0.000 0.802 68 E CB 2.590 32.254 29.700 -0.059 0.000 1.137 68 E HN 0.634 nan 8.360 nan 0.000 0.397 69 L N 4.411 125.647 121.223 0.022 0.000 2.277 69 L HA 0.363 4.703 4.340 -0.000 0.000 0.284 69 L C -0.737 176.195 176.870 0.103 0.000 1.028 69 L CA -0.417 54.463 54.840 0.068 0.000 0.835 69 L CB 0.313 42.395 42.059 0.037 0.000 1.215 69 L HN 0.358 nan 8.230 nan 0.000 0.425 70 L N 4.486 125.763 121.223 0.090 0.000 2.313 70 L HA 0.357 4.697 4.340 -0.000 0.000 0.273 70 L C -0.010 176.913 176.870 0.087 0.000 1.028 70 L CA -0.466 54.427 54.840 0.087 0.000 0.871 70 L CB 0.588 42.684 42.059 0.061 0.000 1.242 70 L HN 0.629 nan 8.230 nan 0.000 0.434 71 N N 1.067 119.830 118.700 0.104 0.000 2.740 71 N HA -0.224 4.516 4.740 -0.000 0.000 0.248 71 N C -0.307 175.262 175.510 0.098 0.000 1.062 71 N CA 0.558 53.662 53.050 0.091 0.000 0.704 71 N CB -0.806 37.717 38.487 0.061 0.000 0.968 71 N HN 0.570 nan 8.380 nan 0.000 0.547 72 E N 0.565 120.851 120.200 0.144 0.000 2.089 72 E HA 0.287 4.637 4.350 -0.000 0.000 0.284 72 E C -0.676 176.038 176.600 0.190 0.000 1.023 72 E CA -0.340 56.151 56.400 0.152 0.000 0.819 72 E CB 0.606 30.400 29.700 0.156 0.000 1.076 72 E HN 0.194 nan 8.360 nan 0.000 0.396 73 T N 3.389 118.017 114.554 0.123 0.000 2.856 73 T HA 0.411 4.761 4.350 -0.000 0.000 0.292 73 T C -0.372 174.397 174.700 0.116 0.000 0.980 73 T CA -0.665 61.492 62.100 0.096 0.000 1.091 73 T CB 1.047 69.945 68.868 0.050 0.000 0.936 73 T HN 0.219 nan 8.240 nan 0.000 0.503 74 V N 2.566 122.552 119.914 0.120 0.000 2.409 74 V HA 0.618 4.738 4.120 -0.000 0.000 0.291 74 V C 0.489 176.622 176.094 0.065 0.000 1.020 74 V CA -1.236 61.139 62.300 0.125 0.000 0.848 74 V CB 1.237 33.188 31.823 0.213 0.000 0.990 74 V HN 1.133 nan 8.190 nan 0.000 0.430 75 A N 6.367 129.220 122.820 0.055 0.000 2.440 75 A HA 0.683 5.003 4.320 -0.000 0.000 0.251 75 A C -0.435 177.167 177.584 0.030 0.000 1.089 75 A CA 0.038 52.095 52.037 0.034 0.000 0.779 75 A CB 0.052 19.072 19.000 0.032 0.000 1.022 75 A HN 0.798 nan 8.150 nan 0.000 0.492 76 L N 1.682 122.914 121.223 0.015 0.000 2.333 76 L HA 0.496 4.836 4.340 -0.000 0.000 0.269 76 L C 0.454 177.329 176.870 0.008 0.000 1.010 76 L CA -0.729 54.115 54.840 0.008 0.000 0.818 76 L CB 1.794 43.847 42.059 -0.010 0.000 1.306 76 L HN 0.758 nan 8.230 nan 0.000 0.430 77 K N 0.633 121.039 120.400 0.010 0.000 2.205 77 K HA 0.388 4.708 4.320 -0.000 0.000 0.279 77 K C 0.053 176.655 176.600 0.002 0.000 1.027 77 K CA -0.445 55.848 56.287 0.011 0.000 0.932 77 K CB 1.250 33.763 32.500 0.021 0.000 1.032 77 K HN 0.780 nan 8.250 nan 0.000 0.466 78 G N 2.895 111.696 108.800 0.002 0.000 2.343 78 G HA2 0.037 3.997 3.960 -0.000 0.000 0.254 78 G HA3 0.037 3.997 3.960 -0.000 0.000 0.254 78 G C -0.265 174.634 174.900 -0.001 0.000 1.277 78 G CA 0.074 45.173 45.100 -0.002 0.000 0.909 78 G HN 1.033 nan 8.290 nan 0.000 0.502 79 D N -0.590 119.806 120.400 -0.006 0.000 2.697 79 D HA -0.173 4.467 4.640 -0.000 0.000 0.238 79 D C 0.161 176.459 176.300 -0.003 0.000 1.152 79 D CA 1.549 55.546 54.000 -0.006 0.000 0.666 79 D CB -0.915 39.883 40.800 -0.004 0.000 1.037 79 D HN 0.574 nan 8.370 nan 0.000 0.423 80 S N -0.812 114.884 115.700 -0.006 0.000 2.596 80 S HA 0.610 5.080 4.470 -0.000 0.000 0.270 80 S C -0.988 173.600 174.600 -0.020 0.000 1.155 80 S CA -0.694 57.506 58.200 0.001 0.000 0.827 80 S CB 1.779 64.989 63.200 0.017 0.000 1.130 80 S HN 0.164 nan 8.310 nan 0.000 0.467 81 V N 4.789 124.692 119.914 -0.017 0.000 2.284 81 V HA 0.362 4.482 4.120 -0.000 0.000 0.260 81 V C 0.229 176.255 176.094 -0.113 0.000 1.084 81 V CA -0.768 61.477 62.300 -0.092 0.000 0.894 81 V CB -0.094 31.673 31.823 -0.093 0.000 1.119 81 V HN 0.701 nan 8.190 nan 0.000 0.484 82 N N 3.288 121.909 118.700 -0.132 0.000 2.525 82 N HA 0.303 5.043 4.740 -0.000 0.000 0.271 82 N C -1.029 174.341 175.510 -0.233 0.000 1.194 82 N CA -0.018 52.991 53.050 -0.069 0.000 0.964 82 N CB 1.318 39.781 38.487 -0.039 0.000 1.126 82 N HN 0.510 nan 8.380 nan 0.000 0.452 83 Y N 1.561 121.845 120.300 -0.028 0.000 2.338 83 Y HA 0.328 4.878 4.550 -0.000 0.000 0.328 83 Y C 0.169 175.955 175.900 -0.189 0.000 0.965 83 Y CA -0.914 57.115 58.100 -0.119 0.000 1.208 83 Y CB 0.968 39.416 38.460 -0.020 0.000 1.132 83 Y HN 0.240 nan 8.280 nan 0.000 0.469 84 I N 4.347 124.755 120.570 -0.270 0.000 2.379 84 I HA 0.144 4.314 4.170 -0.000 0.000 0.290 84 I C -0.095 175.697 176.117 -0.541 0.000 1.063 84 I CA -0.349 60.736 61.300 -0.358 0.000 1.351 84 I CB -0.441 37.271 38.000 -0.480 0.000 1.410 84 I HN 0.616 nan 8.210 nan 0.000 0.505 85 H N 3.659 122.716 119.070 -0.022 0.000 2.529 85 H HA 0.678 5.234 4.556 -0.000 0.000 0.348 85 H C -0.021 175.488 175.328 0.301 0.000 1.152 85 H CA -0.606 55.527 56.048 0.143 0.000 1.202 85 H CB 1.813 31.633 29.762 0.098 0.000 1.562 85 H HN 0.740 nan 8.280 nan 0.000 0.515 86 A N 2.943 126.052 122.820 0.483 0.000 2.249 86 A HA 0.323 4.643 4.320 -0.000 0.000 0.314 86 A C -0.603 177.080 177.584 0.165 0.000 1.290 86 A CA -0.896 51.321 52.037 0.300 0.000 0.893 86 A CB -0.040 19.145 19.000 0.307 0.000 1.165 86 A HN 0.729 nan 8.150 nan 0.000 0.530 87 N N 2.826 121.561 118.700 0.058 0.000 2.469 87 N HA 0.393 5.133 4.740 -0.000 0.000 0.253 87 N C -1.070 174.410 175.510 -0.050 0.000 0.970 87 N CA -0.022 53.040 53.050 0.020 0.000 0.940 87 N CB 1.551 40.048 38.487 0.017 0.000 1.128 87 N HN 0.557 nan 8.380 nan 0.000 0.503 88 I N 1.159 121.714 120.570 -0.025 0.000 2.330 88 I HA 0.148 4.318 4.170 -0.000 0.000 0.286 88 I C -0.219 175.885 176.117 -0.020 0.000 1.025 88 I CA -0.563 60.711 61.300 -0.043 0.000 1.197 88 I CB 0.968 38.964 38.000 -0.007 0.000 1.358 88 I HN 0.230 nan 8.210 nan 0.000 0.467 89 D N 6.497 126.877 120.400 -0.033 0.000 2.461 89 D HA 0.323 4.963 4.640 -0.000 0.000 0.240 89 D C 0.762 177.052 176.300 -0.018 0.000 1.094 89 D CA -0.392 53.596 54.000 -0.021 0.000 0.868 89 D CB 1.278 42.064 40.800 -0.023 0.000 1.062 89 D HN 0.399 nan 8.370 nan 0.000 0.530 90 L N 2.212 123.431 121.223 -0.007 0.000 2.265 90 L HA -0.096 4.244 4.340 -0.000 0.000 0.215 90 L C 2.424 179.294 176.870 -0.001 0.000 1.117 90 L CA 1.426 56.267 54.840 -0.000 0.000 0.782 90 L CB -0.637 41.429 42.059 0.010 0.000 0.914 90 L HN 0.510 nan 8.230 nan 0.000 0.441 91 T N -3.377 111.174 114.554 -0.005 0.000 2.867 91 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 91 T C 1.145 175.842 174.700 -0.005 0.000 1.057 91 T CA 0.513 62.610 62.100 -0.004 0.000 1.136 91 T CB -0.215 68.649 68.868 -0.006 0.000 0.874 91 T HN 0.205 nan 8.240 nan 0.000 0.466 92 Q N 3.031 122.825 119.800 -0.010 0.000 2.664 92 Q HA 0.182 4.522 4.340 -0.000 0.000 0.223 92 Q C 1.472 177.466 176.000 -0.011 0.000 1.298 92 Q CA 0.373 56.168 55.803 -0.012 0.000 0.965 92 Q CB 0.226 28.953 28.738 -0.020 0.000 1.510 92 Q HN 0.769 nan 8.270 nan 0.000 0.567 93 T N -1.995 112.557 114.554 -0.004 0.000 2.833 93 T HA -0.164 4.186 4.350 -0.000 0.000 0.269 93 T C 1.665 176.364 174.700 -0.001 0.000 1.054 93 T CA 1.191 63.292 62.100 0.001 0.000 1.135 93 T CB 0.133 69.004 68.868 0.005 0.000 0.869 93 T HN 0.423 nan 8.240 nan 0.000 0.466 94 A N 2.270 125.088 122.820 -0.004 0.000 1.874 94 A HA 0.164 4.484 4.320 -0.000 0.000 0.214 94 A C 1.410 178.987 177.584 -0.012 0.000 1.189 94 A CA 0.518 52.553 52.037 -0.004 0.000 0.615 94 A CB -0.033 18.966 19.000 -0.003 0.000 0.830 94 A HN 0.565 nan 8.150 nan 0.000 0.443 95 N N -0.108 118.580 118.700 -0.021 0.000 2.762 95 N HA 0.197 4.937 4.740 -0.000 0.000 0.252 95 N C -2.441 173.037 175.510 -0.053 0.000 1.269 95 N CA -0.962 52.066 53.050 -0.037 0.000 0.799 95 N CB 1.684 40.151 38.487 -0.033 0.000 1.173 95 N HN 0.229 nan 8.380 nan 0.000 0.516 96 P HA -0.032 nan 4.420 nan 0.000 0.217 96 P C 0.556 177.780 177.300 -0.128 0.000 1.151 96 P CA 0.708 63.764 63.100 -0.073 0.000 0.828 96 P CB 0.630 32.299 31.700 -0.052 0.000 0.788 97 V N 1.604 121.391 119.914 -0.213 0.000 2.432 97 V HA 0.350 4.470 4.120 -0.000 0.000 0.275 97 V C 0.526 176.477 176.094 -0.239 0.000 1.043 97 V CA -0.218 61.868 62.300 -0.356 0.000 0.925 97 V CB 0.956 32.294 31.823 -0.808 0.000 0.985 97 V HN 0.246 nan 8.190 nan 0.000 0.466 98 S N 5.336 120.932 115.700 -0.173 0.000 2.549 98 S HA 0.834 5.304 4.470 -0.000 0.000 0.280 98 S C -1.102 173.483 174.600 -0.025 0.000 1.109 98 S CA -0.898 57.255 58.200 -0.078 0.000 0.905 98 S CB 1.721 64.896 63.200 -0.041 0.000 1.081 98 S HN 0.425 nan 8.310 nan 0.000 0.477 99 L N 2.164 123.407 121.223 0.032 0.000 2.334 99 L HA 0.840 5.180 4.340 -0.000 0.000 0.272 99 L C -0.176 176.761 176.870 0.112 0.000 1.020 99 L CA -0.578 54.330 54.840 0.113 0.000 0.812 99 L CB 2.143 44.297 42.059 0.159 0.000 1.264 99 L HN 1.030 nan 8.230 nan 0.000 0.439 100 S N 0.683 116.472 115.700 0.147 0.000 2.543 100 S HA 0.764 5.234 4.470 -0.000 0.000 0.271 100 S C -0.915 173.781 174.600 0.159 0.000 1.148 100 S CA -0.816 57.460 58.200 0.127 0.000 0.914 100 S CB 1.859 65.116 63.200 0.094 0.000 1.096 100 S HN 0.721 nan 8.310 nan 0.000 0.471 101 A N 2.444 125.338 122.820 0.123 0.000 2.260 101 A HA 0.689 5.009 4.320 -0.000 0.000 0.312 101 A C -0.013 177.656 177.584 0.141 0.000 1.321 101 A CA -0.526 51.584 52.037 0.121 0.000 0.928 101 A CB 0.054 19.098 19.000 0.072 0.000 1.158 101 A HN 0.835 nan 8.150 nan 0.000 0.542 102 E N 0.890 121.227 120.200 0.228 0.000 2.235 102 E HA 0.379 4.729 4.350 -0.000 0.000 0.265 102 E C 1.113 177.852 176.600 0.232 0.000 0.940 102 E CA -0.070 56.441 56.400 0.186 0.000 0.819 102 E CB 1.374 31.145 29.700 0.118 0.000 1.206 102 E HN 0.720 nan 8.360 nan 0.000 0.409 103 T N -1.077 113.563 114.554 0.144 0.000 2.708 103 T HA -0.040 4.310 4.350 -0.000 0.000 0.266 103 T C 0.812 175.624 174.700 0.188 0.000 1.037 103 T CA 0.797 62.987 62.100 0.149 0.000 1.146 103 T CB 0.033 68.942 68.868 0.069 0.000 0.865 103 T HN 0.410 nan 8.240 nan 0.000 0.435 104 A N 0.788 123.603 122.820 -0.008 0.000 2.435 104 A HA 0.626 4.946 4.320 -0.000 0.000 0.296 104 A C -0.455 176.796 177.584 -0.554 0.000 1.147 104 A CA -0.892 50.931 52.037 -0.356 0.000 0.775 104 A CB 0.900 19.780 19.000 -0.199 0.000 1.340 104 A HN 0.234 nan 8.150 nan 0.000 0.427 105 N N 1.734 119.912 118.700 -0.870 0.000 2.400 105 N HA 0.018 4.758 4.740 -0.000 0.000 0.267 105 N C -0.837 174.629 175.510 -0.073 0.000 1.208 105 N CA 0.121 52.947 53.050 -0.373 0.000 0.951 105 N CB -0.058 38.222 38.487 -0.344 0.000 1.227 105 N HN 0.492 nan 8.380 nan 0.000 0.488 106 N N 1.870 120.579 118.700 0.015 0.000 2.671 106 N HA 0.040 4.780 4.740 -0.000 0.000 0.303 106 N C -0.722 174.748 175.510 -0.067 0.000 1.351 106 N CA -0.106 52.856 53.050 -0.147 0.000 0.991 106 N CB 0.357 38.658 38.487 -0.309 0.000 1.307 106 N HN 0.235 nan 8.380 nan 0.000 0.512 107 S N 1.572 117.330 115.700 0.096 0.000 2.430 107 S HA 0.022 4.492 4.470 -0.000 0.000 0.282 107 S C 1.469 176.104 174.600 0.058 0.000 1.186 107 S CA -0.598 57.678 58.200 0.126 0.000 1.060 107 S CB 0.394 63.681 63.200 0.144 0.000 0.966 107 S HN 0.532 nan 8.310 nan 0.000 0.501 108 N N 2.992 121.719 118.700 0.044 0.000 2.336 108 N HA 0.085 4.825 4.740 -0.000 0.000 0.177 108 N C 1.120 176.649 175.510 0.031 0.000 1.018 108 N CA 0.741 53.803 53.050 0.018 0.000 0.878 108 N CB -0.644 37.838 38.487 -0.008 0.000 0.997 108 N HN 0.730 nan 8.380 nan 0.000 0.433 109 G N -0.257 108.584 108.800 0.068 0.000 2.246 109 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.273 109 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.273 109 G C -0.382 174.504 174.900 -0.022 0.000 1.055 109 G CA 0.283 45.443 45.100 0.100 0.000 0.851 109 G HN 0.357 nan 8.290 nan 0.000 0.500 110 V N 0.902 120.761 119.914 -0.090 0.000 2.521 110 V HA 0.161 4.281 4.120 -0.000 0.000 0.286 110 V C 0.874 176.643 176.094 -0.542 0.000 1.034 110 V CA -0.191 61.983 62.300 -0.210 0.000 1.045 110 V CB 1.489 33.242 31.823 -0.116 0.000 0.974 110 V HN 0.428 nan 8.190 nan 0.000 0.480 111 D N 4.827 124.834 120.400 -0.656 0.000 2.367 111 D HA 0.093 4.733 4.640 -0.000 0.000 0.255 111 D C 1.049 177.079 176.300 -0.449 0.000 1.300 111 D CA -0.073 53.342 54.000 -0.974 0.000 0.959 111 D CB 0.716 41.225 40.800 -0.485 0.000 1.064 111 D HN 0.589 nan 8.370 nan 0.000 0.509 112 I N 0.986 121.355 120.570 -0.336 0.000 2.703 112 I HA -0.009 4.161 4.170 -0.000 0.000 0.259 112 I C 1.456 177.589 176.117 0.026 0.000 1.151 112 I CA 0.021 61.283 61.300 -0.063 0.000 1.470 112 I CB -0.088 37.924 38.000 0.021 0.000 1.112 112 I HN 0.036 nan 8.210 nan 0.000 0.437 113 N N 1.892 120.662 118.700 0.116 0.000 2.331 113 N HA -0.082 4.658 4.740 -0.000 0.000 0.180 113 N C 1.201 176.749 175.510 0.063 0.000 1.019 113 N CA 1.134 54.254 53.050 0.116 0.000 0.881 113 N CB -0.251 38.343 38.487 0.179 0.000 0.972 113 N HN 0.596 nan 8.380 nan 0.000 0.435 114 N N -0.193 118.533 118.700 0.043 0.000 2.591 114 N HA 0.053 4.793 4.740 -0.000 0.000 0.200 114 N C 1.098 176.608 175.510 0.001 0.000 1.040 114 N CA 0.429 53.494 53.050 0.025 0.000 0.911 114 N CB 0.427 38.934 38.487 0.032 0.000 1.259 114 N HN 0.058 nan 8.380 nan 0.000 0.438 115 G N 0.480 109.261 108.800 -0.031 0.000 2.820 115 G HA2 0.455 4.415 3.960 -0.000 0.000 0.291 115 G HA3 0.455 4.415 3.960 -0.000 0.000 0.291 115 G C -0.275 174.600 174.900 -0.041 0.000 1.323 115 G CA -0.262 44.817 45.100 -0.036 0.000 1.055 115 G HN 0.206 nan 8.290 nan 0.000 0.520 116 S N -1.809 113.870 115.700 -0.035 0.000 2.669 116 S HA 0.844 5.314 4.470 -0.000 0.000 0.270 116 S C 0.438 175.011 174.600 -0.045 0.000 1.225 116 S CA 0.317 58.498 58.200 -0.031 0.000 0.991 116 S CB 1.232 64.419 63.200 -0.021 0.000 0.987 116 S HN 2.469 nan 8.310 nan 0.000 0.552 117 G N -1.063 107.716 108.800 -0.036 0.000 2.371 117 G HA2 0.222 4.182 3.960 -0.000 0.000 0.663 117 G HA3 0.222 4.182 3.960 -0.000 0.000 0.663 117 G C -1.453 173.427 174.900 -0.032 0.000 1.311 117 G CA -0.493 44.584 45.100 -0.039 0.000 0.985 117 G HN 1.421 nan 8.290 nan 0.000 0.566 118 V N 0.516 120.413 119.914 -0.029 0.000 2.370 118 V HA 0.622 4.742 4.120 -0.000 0.000 0.283 118 V C 0.258 176.345 176.094 -0.011 0.000 1.023 118 V CA -0.697 61.593 62.300 -0.018 0.000 0.857 118 V CB 1.333 33.145 31.823 -0.018 0.000 0.985 118 V HN 0.981 nan 8.190 nan 0.000 0.443 119 L N 6.288 127.518 121.223 0.012 0.000 2.260 119 L HA 0.478 4.818 4.340 -0.000 0.000 0.289 119 L C -0.042 176.872 176.870 0.074 0.000 1.057 119 L CA 0.281 55.150 54.840 0.048 0.000 0.811 119 L CB 0.411 42.530 42.059 0.101 0.000 1.184 119 L HN 0.575 nan 8.230 nan 0.000 0.429 120 K N 4.596 125.043 120.400 0.078 0.000 2.274 120 K HA 0.711 5.031 4.320 -0.000 0.000 0.262 120 K C -1.590 175.130 176.600 0.199 0.000 0.961 120 K CA -0.731 55.622 56.287 0.110 0.000 0.833 120 K CB 2.489 34.993 32.500 0.005 0.000 1.102 120 K HN 0.431 nan 8.250 nan 0.000 0.436 121 V N 3.593 123.694 119.914 0.311 0.000 2.697 121 V HA 0.172 4.292 4.120 -0.000 0.000 0.300 121 V C -1.102 175.182 176.094 0.317 0.000 1.115 121 V CA -0.831 61.654 62.300 0.308 0.000 0.912 121 V CB 1.453 33.411 31.823 0.225 0.000 1.024 121 V HN 1.045 nan 8.190 nan 0.000 0.431 122 C N 6.950 126.333 119.300 0.138 0.000 2.593 122 C HA 0.571 5.031 4.460 -0.000 0.000 0.409 122 C C 1.177 176.193 174.990 0.043 0.000 1.304 122 C CA 0.380 59.271 59.018 -0.211 0.000 2.007 122 C CB -0.377 27.160 27.740 -0.339 0.000 2.614 122 C HN 0.980 nan 8.230 nan 0.000 0.585 123 F N 1.243 121.140 119.950 -0.088 0.000 2.784 123 F HA 0.499 5.026 4.527 -0.000 0.000 0.316 123 F C -0.038 175.740 175.800 -0.038 0.000 1.026 123 F CA -0.355 57.615 58.000 -0.051 0.000 1.188 123 F CB -0.018 38.945 39.000 -0.061 0.000 0.999 123 F HN 0.403 nan 8.300 nan 0.000 0.605 124 D N 0.917 121.004 120.400 -0.522 0.000 2.964 124 D HA 0.515 5.155 4.640 -0.000 0.000 0.234 124 D C -1.221 174.890 176.300 -0.315 0.000 1.223 124 D CA -0.232 53.582 54.000 -0.309 0.000 0.889 124 D CB 2.454 43.121 40.800 -0.221 0.000 1.609 124 D HN 0.145 nan 8.370 nan 0.000 0.523 125 I N 2.492 122.920 120.570 -0.237 0.000 2.330 125 I HA 0.400 4.570 4.170 -0.000 0.000 0.289 125 I C -0.491 175.468 176.117 -0.263 0.000 1.001 125 I CA -0.965 60.126 61.300 -0.349 0.000 1.193 125 I CB 1.706 39.470 38.000 -0.394 0.000 1.345 125 I HN 0.016 nan 8.210 nan 0.000 0.461 126 V N 5.043 124.801 119.914 -0.261 0.000 2.334 126 V HA 0.300 4.420 4.120 -0.000 0.000 0.281 126 V C 0.188 176.183 176.094 -0.166 0.000 1.016 126 V CA -0.450 61.746 62.300 -0.172 0.000 0.832 126 V CB 1.391 33.139 31.823 -0.125 0.000 0.999 126 V HN 0.730 nan 8.190 nan 0.000 0.439 127 T N 4.220 118.693 114.554 -0.135 0.000 2.743 127 T HA 0.514 4.864 4.350 -0.000 0.000 0.293 127 T C 0.378 175.034 174.700 -0.073 0.000 0.945 127 T CA -0.304 61.733 62.100 -0.105 0.000 1.030 127 T CB 0.837 69.650 68.868 -0.092 0.000 0.912 127 T HN 0.882 nan 8.240 nan 0.000 0.483 128 T N -0.018 114.501 114.554 -0.058 0.000 2.930 128 T HA 0.794 5.144 4.350 -0.000 0.000 0.290 128 T C 0.257 174.939 174.700 -0.030 0.000 1.052 128 T CA -0.912 61.163 62.100 -0.042 0.000 1.017 128 T CB 1.741 70.587 68.868 -0.037 0.000 1.137 128 T HN 0.529 nan 8.240 nan 0.000 0.511 129 S N 0.026 115.711 115.700 -0.024 0.000 2.753 129 S HA 0.688 5.158 4.470 -0.000 0.000 0.302 129 S C 1.643 176.235 174.600 -0.014 0.000 1.104 129 S CA -0.326 57.864 58.200 -0.018 0.000 0.968 129 S CB 0.565 63.755 63.200 -0.017 0.000 1.278 129 S HN 1.099 nan 8.310 nan 0.000 0.549 130 G N 0.237 109.030 108.800 -0.010 0.000 2.422 130 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.218 130 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.218 130 G C 1.340 176.235 174.900 -0.009 0.000 1.140 130 G CA 1.394 46.489 45.100 -0.008 0.000 0.775 130 G HN 0.910 nan 8.290 nan 0.000 0.545 131 T N -2.107 112.441 114.554 -0.011 0.000 2.818 131 T HA 0.473 4.823 4.350 -0.000 0.000 0.246 131 T C 1.252 175.943 174.700 -0.015 0.000 1.036 131 T CA 1.063 63.156 62.100 -0.011 0.000 1.160 131 T CB 0.087 68.948 68.868 -0.011 0.000 0.869 131 T HN 0.492 nan 8.240 nan 0.000 0.419 132 G N 0.446 109.235 108.800 -0.018 0.000 2.911 132 G HA2 0.535 4.495 3.960 -0.000 0.000 0.299 132 G HA3 0.535 4.495 3.960 -0.000 0.000 0.299 132 G C -1.360 173.522 174.900 -0.030 0.000 1.283 132 G CA -0.583 44.503 45.100 -0.024 0.000 0.805 132 G HN 0.348 nan 8.290 nan 0.000 0.548 133 V N 1.371 121.262 119.914 -0.038 0.000 2.521 133 V HA 0.252 4.372 4.120 -0.000 0.000 0.286 133 V C 1.693 177.761 176.094 -0.043 0.000 1.034 133 V CA 0.919 63.190 62.300 -0.047 0.000 1.045 133 V CB 0.619 32.406 31.823 -0.060 0.000 0.974 133 V HN 1.027 nan 8.190 nan 0.000 0.480 134 T N 0.631 115.158 114.554 -0.044 0.000 3.004 134 T HA 0.154 4.504 4.350 -0.000 0.000 0.243 134 T C 0.653 175.327 174.700 -0.042 0.000 1.020 134 T CA 0.565 62.642 62.100 -0.039 0.000 1.145 134 T CB 0.249 69.096 68.868 -0.035 0.000 0.876 134 T HN 0.819 nan 8.240 nan 0.000 0.449 135 S N -0.423 115.245 115.700 -0.052 0.000 2.550 135 S HA 0.608 5.078 4.470 -0.000 0.000 0.270 135 S C -1.097 173.460 174.600 -0.070 0.000 1.145 135 S CA -0.751 57.417 58.200 -0.055 0.000 0.852 135 S CB 1.942 65.113 63.200 -0.048 0.000 1.119 135 S HN 0.326 nan 8.310 nan 0.000 0.465 136 T N 0.922 115.436 114.554 -0.066 0.000 2.848 136 T HA 0.622 4.972 4.350 -0.000 0.000 0.285 136 T C -1.526 173.136 174.700 -0.063 0.000 0.995 136 T CA -0.538 61.517 62.100 -0.074 0.000 0.970 136 T CB 1.140 69.965 68.868 -0.071 0.000 0.976 136 T HN 0.793 nan 8.240 nan 0.000 0.441 137 K N 5.551 125.905 120.400 -0.076 0.000 2.463 137 K HA 0.581 4.901 4.320 -0.000 0.000 0.255 137 K C -2.819 173.750 176.600 -0.052 0.000 0.942 137 K CA -2.240 54.012 56.287 -0.059 0.000 0.814 137 K CB 1.818 34.279 32.500 -0.064 0.000 1.122 137 K HN 0.333 nan 8.250 nan 0.000 0.425 138 P HA 0.190 nan 4.420 nan 0.000 0.282 138 P C -0.185 177.118 177.300 0.005 0.000 1.249 138 P CA -0.622 62.479 63.100 0.001 0.000 0.806 138 P CB 0.697 32.413 31.700 0.025 0.000 0.984 139 I N 2.649 123.231 120.570 0.020 0.000 2.618 139 I HA -0.022 4.148 4.170 -0.000 0.000 0.284 139 I C 0.985 177.121 176.117 0.033 0.000 1.146 139 I CA -0.172 61.148 61.300 0.033 0.000 1.425 139 I CB 0.594 38.625 38.000 0.050 0.000 1.383 139 I HN 0.200 nan 8.210 nan 0.000 0.562 140 V N 5.100 125.029 119.914 0.025 0.000 2.557 140 V HA 0.006 4.126 4.120 -0.000 0.000 0.301 140 V C 0.386 176.489 176.094 0.016 0.000 1.026 140 V CA -0.563 61.747 62.300 0.016 0.000 1.137 140 V CB -0.291 31.539 31.823 0.013 0.000 0.917 140 V HN 0.746 nan 8.190 nan 0.000 0.484 141 Q N 3.474 123.276 119.800 0.003 0.000 2.472 141 Q HA 0.278 4.618 4.340 -0.000 0.000 0.227 141 Q C 0.213 176.210 176.000 -0.005 0.000 1.156 141 Q CA -0.094 55.706 55.803 -0.004 0.000 0.924 141 Q CB 0.392 29.117 28.738 -0.021 0.000 1.354 141 Q HN 0.923 nan 8.270 nan 0.000 0.525 142 T N 1.406 115.961 114.554 0.002 0.000 2.853 142 T HA 0.135 4.485 4.350 -0.000 0.000 0.298 142 T C 0.215 174.912 174.700 -0.005 0.000 0.978 142 T CA -0.091 62.010 62.100 0.002 0.000 1.152 142 T CB 0.530 69.404 68.868 0.010 0.000 0.914 142 T HN 0.269 nan 8.240 nan 0.000 0.539 143 S N 3.059 118.755 115.700 -0.006 0.000 2.532 143 S HA 0.289 4.759 4.470 -0.000 0.000 0.256 143 S C 0.235 174.831 174.600 -0.006 0.000 1.298 143 S CA -0.845 57.349 58.200 -0.010 0.000 1.166 143 S CB 0.642 63.835 63.200 -0.012 0.000 1.022 143 S HN 0.706 nan 8.310 nan 0.000 0.480 144 T N 4.557 119.108 114.554 -0.006 0.000 2.761 144 T HA 0.480 4.830 4.350 -0.000 0.000 0.296 144 T C -0.096 174.602 174.700 -0.004 0.000 0.934 144 T CA -0.102 61.997 62.100 -0.002 0.000 1.091 144 T CB -0.033 68.835 68.868 0.001 0.000 0.896 144 T HN 0.352 nan 8.240 nan 0.000 0.515 145 L N 2.220 123.441 121.223 -0.003 0.000 2.350 145 L HA 0.468 4.808 4.340 -0.000 0.000 0.260 145 L C 1.136 178.004 176.870 -0.002 0.000 1.015 145 L CA -0.902 53.936 54.840 -0.003 0.000 0.821 145 L CB 2.048 44.104 42.059 -0.005 0.000 1.370 145 L HN 0.449 nan 8.230 nan 0.000 0.416 146 D N -0.309 120.090 120.400 -0.002 0.000 2.202 146 D HA 0.015 4.655 4.640 -0.000 0.000 0.214 146 D C 0.139 176.438 176.300 -0.003 0.000 0.967 146 D CA 0.923 54.922 54.000 -0.001 0.000 0.871 146 D CB 0.834 41.635 40.800 0.000 0.000 1.020 146 D HN 0.332 nan 8.370 nan 0.000 0.474 147 S N -0.938 114.760 115.700 -0.004 0.000 2.541 147 S HA 0.605 5.075 4.470 -0.000 0.000 0.271 147 S C -1.336 173.260 174.600 -0.007 0.000 1.133 147 S CA -0.718 57.479 58.200 -0.006 0.000 0.876 147 S CB 0.980 64.177 63.200 -0.006 0.000 1.105 147 S HN 0.079 nan 8.310 nan 0.000 0.470 148 I N 2.682 123.247 120.570 -0.009 0.000 2.466 148 I HA 0.414 4.584 4.170 -0.000 0.000 0.289 148 I C -0.256 175.854 176.117 -0.011 0.000 1.026 148 I CA -0.557 60.737 61.300 -0.010 0.000 1.078 148 I CB 2.173 40.167 38.000 -0.010 0.000 1.249 148 I HN 0.536 nan 8.210 nan 0.000 0.429 149 S N 6.078 121.771 115.700 -0.011 0.000 2.474 149 S HA 0.543 5.013 4.470 -0.000 0.000 0.320 149 S C -0.897 173.696 174.600 -0.012 0.000 1.067 149 S CA -0.460 57.733 58.200 -0.012 0.000 1.127 149 S CB 0.683 63.876 63.200 -0.011 0.000 0.971 149 S HN 0.425 nan 8.310 nan 0.000 0.472 150 V N 5.776 125.682 119.914 -0.013 0.000 2.769 150 V HA 0.525 4.645 4.120 -0.000 0.000 0.312 150 V C 0.365 176.451 176.094 -0.014 0.000 1.061 150 V CA -0.676 61.617 62.300 -0.013 0.000 0.931 150 V CB 2.017 33.832 31.823 -0.013 0.000 1.010 150 V HN 0.936 nan 8.190 nan 0.000 0.433 151 N N 2.680 121.372 118.700 -0.013 0.000 2.176 151 N HA 0.086 4.826 4.740 -0.000 0.000 0.187 151 N C -0.171 175.331 175.510 -0.013 0.000 1.043 151 N CA 1.003 54.046 53.050 -0.013 0.000 0.851 151 N CB 0.235 38.715 38.487 -0.011 0.000 1.018 151 N HN 0.719 nan 8.380 nan 0.000 0.436 152 D N -0.073 120.320 120.400 -0.012 0.000 2.671 152 D HA 0.371 5.011 4.640 -0.000 0.000 0.232 152 D C -0.654 175.639 176.300 -0.011 0.000 1.114 152 D CA -0.256 53.737 54.000 -0.011 0.000 0.858 152 D CB 2.985 43.779 40.800 -0.010 0.000 1.544 152 D HN -0.051 nan 8.370 nan 0.000 0.471 153 M N 0.546 120.140 119.600 -0.011 0.000 2.501 153 M HA 0.315 4.795 4.480 -0.000 0.000 0.293 153 M C -1.640 174.655 176.300 -0.009 0.000 1.192 153 M CA -0.341 54.953 55.300 -0.010 0.000 0.886 153 M CB 2.616 35.209 32.600 -0.011 0.000 1.710 153 M HN 0.181 nan 8.290 nan 0.000 0.457 154 T N 2.716 117.265 114.554 -0.009 0.000 2.890 154 T HA 0.537 4.887 4.350 -0.000 0.000 0.295 154 T C -1.076 173.619 174.700 -0.007 0.000 0.993 154 T CA -0.533 61.562 62.100 -0.008 0.000 0.979 154 T CB 1.365 70.228 68.868 -0.007 0.000 0.967 154 T HN 0.389 nan 8.240 nan 0.000 0.441 155 V N 3.237 123.147 119.914 -0.007 0.000 2.417 155 V HA 0.397 4.517 4.120 -0.000 0.000 0.291 155 V C 1.231 177.322 176.094 -0.005 0.000 1.024 155 V CA -0.506 61.790 62.300 -0.006 0.000 0.861 155 V CB 1.670 33.489 31.823 -0.005 0.000 0.985 155 V HN 1.048 nan 8.190 nan 0.000 0.436 156 S N 2.674 118.371 115.700 -0.005 0.000 2.483 156 S HA 0.151 4.621 4.470 -0.000 0.000 0.221 156 S C 1.292 175.889 174.600 -0.004 0.000 1.030 156 S CA 0.467 58.664 58.200 -0.005 0.000 0.925 156 S CB 0.366 63.562 63.200 -0.006 0.000 0.795 156 S HN 0.829 nan 8.310 nan 0.000 0.511 157 G N 0.968 109.766 108.800 -0.003 0.000 2.756 157 G HA2 0.601 4.561 3.960 -0.000 0.000 0.203 157 G HA3 0.601 4.561 3.960 -0.000 0.000 0.203 157 G C -0.360 174.540 174.900 -0.001 0.000 2.015 157 G CA -0.031 45.068 45.100 -0.002 0.000 0.835 157 G HN 0.482 nan 8.290 nan 0.000 0.648 158 S N -1.093 114.607 115.700 -0.000 0.000 2.542 158 S HA 0.443 4.913 4.470 -0.000 0.000 0.276 158 S C -1.190 173.410 174.600 0.000 0.000 1.148 158 S CA -0.482 57.719 58.200 0.001 0.000 0.886 158 S CB 1.674 64.875 63.200 0.002 0.000 1.109 158 S HN 0.381 nan 8.310 nan 0.000 0.458 159 I N 2.004 122.574 120.570 -0.001 0.000 2.353 159 I HA 0.293 4.463 4.170 -0.000 0.000 0.293 159 I C -0.288 175.829 176.117 -0.000 0.000 0.992 159 I CA -0.337 60.962 61.300 -0.002 0.000 1.268 159 I CB 1.106 39.104 38.000 -0.004 0.000 1.387 159 I HN 0.577 nan 8.210 nan 0.000 0.478 160 D N 6.657 127.057 120.400 -0.000 0.000 2.467 160 D HA 0.349 4.989 4.640 -0.000 0.000 0.220 160 D C -0.540 175.759 176.300 -0.001 0.000 1.103 160 D CA -0.411 53.589 54.000 0.001 0.000 0.886 160 D CB 0.789 41.592 40.800 0.004 0.000 1.025 160 D HN 0.287 nan 8.370 nan 0.000 0.514 161 V N 2.141 122.053 119.914 -0.003 0.000 2.617 161 V HA 0.696 4.816 4.120 -0.000 0.000 0.298 161 V C -2.262 173.827 176.094 -0.007 0.000 1.048 161 V CA -2.082 60.214 62.300 -0.008 0.000 0.964 161 V CB 1.008 32.823 31.823 -0.012 0.000 1.004 161 V HN 0.371 nan 8.190 nan 0.000 0.466 162 P HA 0.311 nan 4.420 nan 0.000 0.267 162 P C -0.623 176.670 177.300 -0.012 0.000 1.205 162 P CA 0.040 63.135 63.100 -0.009 0.000 0.765 162 P CB 0.751 32.443 31.700 -0.013 0.000 0.828 163 V N 4.363 124.279 119.914 0.004 0.000 2.483 163 V HA 0.370 4.490 4.120 -0.000 0.000 0.295 163 V C 0.148 176.265 176.094 0.039 0.000 1.035 163 V CA -0.443 61.866 62.300 0.016 0.000 0.896 163 V CB 1.454 33.293 31.823 0.027 0.000 0.986 163 V HN 0.473 nan 8.190 nan 0.000 0.447 164 Q N 2.106 121.946 119.800 0.066 0.000 2.304 164 Q HA 0.514 4.854 4.340 -0.000 0.000 0.270 164 Q C -0.751 175.465 176.000 0.360 0.000 1.035 164 Q CA -0.512 55.396 55.803 0.174 0.000 0.781 164 Q CB 2.706 31.501 28.738 0.094 0.000 1.261 164 Q HN 0.964 nan 8.270 nan 0.000 0.444 165 T N -0.024 114.703 114.554 0.287 0.000 2.895 165 T HA 0.794 5.144 4.350 -0.000 0.000 0.283 165 T C -0.637 174.075 174.700 0.020 0.000 1.014 165 T CA -0.771 61.438 62.100 0.181 0.000 1.037 165 T CB 1.477 70.397 68.868 0.087 0.000 1.006 165 T HN 0.385 nan 8.240 nan 0.000 0.468 166 L N 1.535 122.639 121.223 -0.199 0.000 2.482 166 L HA 0.632 4.972 4.340 -0.000 0.000 0.263 166 L C -0.898 175.835 176.870 -0.228 0.000 0.957 166 L CA -0.239 54.356 54.840 -0.407 0.000 0.836 166 L CB 2.731 44.090 42.059 -1.167 0.000 1.324 166 L HN 0.941 nan 8.230 nan 0.000 0.406 167 T N 3.527 117.993 114.554 -0.146 0.000 3.064 167 T HA 0.438 4.788 4.350 -0.000 0.000 0.367 167 T C -0.764 173.907 174.700 -0.048 0.000 1.202 167 T CA -0.309 61.750 62.100 -0.068 0.000 1.133 167 T CB 0.818 69.662 68.868 -0.039 0.000 1.074 167 T HN 0.232 nan 8.240 nan 0.000 0.519 168 V N 3.480 123.370 119.914 -0.040 0.000 2.406 168 V HA 0.252 4.372 4.120 -0.000 0.000 0.272 168 V C 0.424 176.543 176.094 0.042 0.000 1.043 168 V CA -0.722 61.578 62.300 0.001 0.000 0.915 168 V CB 1.170 32.995 31.823 0.003 0.000 0.988 168 V HN 0.670 nan 8.190 nan 0.000 0.466 169 E N 4.094 124.325 120.200 0.052 0.000 1.893 169 E HA 0.241 4.591 4.350 -0.000 0.000 0.269 169 E C 1.144 177.795 176.600 0.086 0.000 1.129 169 E CA 0.007 56.447 56.400 0.065 0.000 0.904 169 E CB 1.230 30.960 29.700 0.050 0.000 1.077 169 E HN 0.770 nan 8.360 nan 0.000 0.407 170 A N 3.006 125.886 122.820 0.098 0.000 2.032 170 A HA 0.032 4.352 4.320 -0.000 0.000 0.221 170 A C 1.190 178.836 177.584 0.104 0.000 1.165 170 A CA 1.406 53.510 52.037 0.112 0.000 0.645 170 A CB -0.340 18.737 19.000 0.128 0.000 0.807 170 A HN 0.756 nan 8.150 nan 0.000 0.453 171 G N -2.561 106.284 108.800 0.074 0.000 2.541 171 G HA2 0.060 4.020 3.960 -0.000 0.000 0.686 171 G HA3 0.060 4.020 3.960 -0.000 0.000 0.686 171 G C 0.059 174.956 174.900 -0.004 0.000 1.286 171 G CA -0.041 45.085 45.100 0.044 0.000 0.894 171 G HN 0.761 nan 8.290 nan 0.000 0.575 172 N N -0.911 117.766 118.700 -0.039 0.000 2.857 172 N HA -0.254 4.486 4.740 -0.000 0.000 0.242 172 N C 1.550 176.998 175.510 -0.102 0.000 0.983 172 N CA 3.232 56.220 53.050 -0.103 0.000 0.934 172 N CB -1.026 37.350 38.487 -0.186 0.000 1.115 172 N HN 2.649 nan 8.380 nan 0.000 0.593 173 G N -0.500 108.271 108.800 -0.049 0.000 2.164 173 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.154 173 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.154 173 G C -0.418 174.488 174.900 0.011 0.000 1.014 173 G CA 0.124 45.209 45.100 -0.025 0.000 0.683 173 G HN 0.345 nan 8.290 nan 0.000 0.500 174 L N 1.197 122.438 121.223 0.030 0.000 2.307 174 L HA 0.819 5.159 4.340 -0.000 0.000 0.282 174 L C 0.020 176.972 176.870 0.136 0.000 1.051 174 L CA -0.565 54.336 54.840 0.101 0.000 0.804 174 L CB 1.667 43.804 42.059 0.129 0.000 1.197 174 L HN 0.259 nan 8.230 nan 0.000 0.431 175 Q N 4.601 124.515 119.800 0.190 0.000 2.353 175 Q HA 0.613 4.953 4.340 -0.000 0.000 0.268 175 Q C -1.960 174.173 176.000 0.221 0.000 1.045 175 Q CA -0.721 55.194 55.803 0.186 0.000 0.811 175 Q CB 1.697 30.550 28.738 0.192 0.000 1.305 175 Q HN 0.724 nan 8.270 nan 0.000 0.447 176 L N 2.665 123.970 121.223 0.137 0.000 2.362 176 L HA 0.454 4.794 4.340 -0.000 0.000 0.275 176 L C -0.494 176.417 176.870 0.068 0.000 0.998 176 L CA -0.776 54.100 54.840 0.060 0.000 0.820 176 L CB 2.043 44.093 42.059 -0.015 0.000 1.270 176 L HN 0.475 nan 8.230 nan 0.000 0.415 177 Q N 4.080 123.940 119.800 0.100 0.000 2.425 177 Q HA 0.463 4.803 4.340 -0.000 0.000 0.254 177 Q C -1.429 174.602 176.000 0.052 0.000 1.032 177 Q CA -0.688 55.175 55.803 0.100 0.000 0.798 177 Q CB 1.483 30.358 28.738 0.229 0.000 1.210 177 Q HN 0.516 nan 8.270 nan 0.000 0.491 178 L N 2.274 123.505 121.223 0.013 0.000 2.325 178 L HA 0.535 4.875 4.340 -0.000 0.000 0.279 178 L C 0.177 177.154 176.870 0.178 0.000 1.054 178 L CA -0.062 54.831 54.840 0.089 0.000 0.804 178 L CB 1.841 43.944 42.059 0.074 0.000 1.200 178 L HN 0.376 nan 8.230 nan 0.000 0.436 179 T N 2.277 116.960 114.554 0.214 0.000 3.008 179 T HA 0.260 4.610 4.350 -0.000 0.000 0.328 179 T C -0.497 174.281 174.700 0.129 0.000 1.020 179 T CA -0.724 61.489 62.100 0.188 0.000 1.043 179 T CB 0.770 69.697 68.868 0.099 0.000 1.010 179 T HN 0.392 nan 8.240 nan 0.000 0.466 180 K N 3.408 123.880 120.400 0.118 0.000 2.234 180 K HA 0.415 4.735 4.320 -0.000 0.000 0.277 180 K C -0.697 175.846 176.600 -0.094 0.000 1.038 180 K CA -0.617 55.595 56.287 -0.126 0.000 0.888 180 K CB 0.605 32.780 32.500 -0.540 0.000 1.091 180 K HN 0.412 nan 8.250 nan 0.000 0.467 181 K N 3.187 123.539 120.400 -0.080 0.000 2.345 181 K HA 0.150 4.470 4.320 -0.000 0.000 0.255 181 K C -0.372 176.193 176.600 -0.057 0.000 0.934 181 K CA -0.744 55.513 56.287 -0.050 0.000 0.801 181 K CB 1.322 33.809 32.500 -0.022 0.000 1.137 181 K HN 0.804 nan 8.250 nan 0.000 0.424 182 N N 2.420 121.088 118.700 -0.052 0.000 2.741 182 N HA -0.245 4.495 4.740 -0.000 0.000 0.250 182 N C -0.760 174.709 175.510 -0.068 0.000 1.115 182 N CA 0.933 53.953 53.050 -0.050 0.000 0.724 182 N CB -1.048 37.417 38.487 -0.037 0.000 1.090 182 N HN 0.946 nan 8.380 nan 0.000 0.558 183 N N -1.747 116.894 118.700 -0.100 0.000 2.693 183 N HA -0.275 4.465 4.740 -0.000 0.000 0.249 183 N C 0.032 175.479 175.510 -0.106 0.000 1.119 183 N CA 1.530 54.505 53.050 -0.125 0.000 0.717 183 N CB -0.646 37.784 38.487 -0.096 0.000 1.071 183 N HN 0.786 nan 8.380 nan 0.000 0.555 184 D N -0.667 119.678 120.400 -0.091 0.000 3.018 184 D HA 0.139 4.779 4.640 -0.000 0.000 0.198 184 D C -0.094 176.201 176.300 -0.009 0.000 1.474 184 D CA -0.210 53.767 54.000 -0.039 0.000 1.429 184 D CB 0.083 40.857 40.800 -0.043 0.000 1.289 184 D HN 0.069 nan 8.370 nan 0.000 0.310 185 L N 2.508 123.745 121.223 0.023 0.000 2.319 185 L HA 0.512 4.852 4.340 -0.000 0.000 0.280 185 L C -1.163 175.597 176.870 -0.184 0.000 1.099 185 L CA -0.123 54.707 54.840 -0.017 0.000 0.828 185 L CB 1.167 43.271 42.059 0.074 0.000 1.150 185 L HN 0.006 nan 8.230 nan 0.000 0.442 186 V N 6.700 126.383 119.914 -0.386 0.000 2.588 186 V HA 0.458 4.578 4.120 -0.000 0.000 0.304 186 V C -0.083 175.859 176.094 -0.252 0.000 1.042 186 V CA -0.567 61.519 62.300 -0.357 0.000 0.877 186 V CB 1.696 33.205 31.823 -0.523 0.000 0.996 186 V HN 0.565 nan 8.190 nan 0.000 0.425 187 I N 4.540 125.066 120.570 -0.074 0.000 2.354 187 I HA 0.377 4.547 4.170 -0.000 0.000 0.286 187 I C -0.396 175.729 176.117 0.013 0.000 1.007 187 I CA -0.710 60.574 61.300 -0.027 0.000 1.167 187 I CB 1.814 39.800 38.000 -0.023 0.000 1.320 187 I HN 0.316 nan 8.210 nan 0.000 0.458 188 V N 7.328 127.243 119.914 0.001 0.000 2.461 188 V HA 0.334 4.454 4.120 -0.000 0.000 0.275 188 V C 0.358 176.316 176.094 -0.227 0.000 1.047 188 V CA -0.487 61.753 62.300 -0.099 0.000 0.955 188 V CB 0.953 32.682 31.823 -0.156 0.000 0.988 188 V HN 0.650 nan 8.190 nan 0.000 0.471 189 R N 4.149 124.546 120.500 -0.172 0.000 2.265 189 R HA 0.485 4.825 4.340 -0.000 0.000 0.328 189 R C -1.146 174.989 176.300 -0.275 0.000 0.969 189 R CA -0.398 55.603 56.100 -0.164 0.000 0.832 189 R CB 1.211 31.566 30.300 0.091 0.000 1.139 189 R HN 0.520 nan 8.270 nan 0.000 0.457 190 F N 3.505 123.308 119.950 -0.246 0.000 2.427 190 F HA 0.334 4.861 4.527 -0.000 0.000 0.352 190 F C 0.120 175.613 175.800 -0.511 0.000 1.100 190 F CA 0.330 58.227 58.000 -0.170 0.000 1.191 190 F CB 0.450 39.456 39.000 0.009 0.000 1.128 190 F HN 0.315 nan 8.300 nan 0.000 0.533 191 F N 0.312 120.427 119.950 0.275 0.000 2.662 191 F HA 0.732 5.259 4.527 -0.000 0.000 0.312 191 F C 0.517 176.402 175.800 0.141 0.000 1.113 191 F CA -0.667 57.435 58.000 0.171 0.000 0.951 191 F CB 1.616 40.680 39.000 0.107 0.000 1.344 191 F HN 0.717 nan 8.300 nan 0.000 0.462 192 G N 0.743 109.736 108.800 0.321 0.000 2.482 192 G HA2 0.170 4.130 3.960 -0.000 0.000 0.214 192 G HA3 0.170 4.130 3.960 -0.000 0.000 0.214 192 G C -1.202 173.773 174.900 0.125 0.000 1.271 192 G CA -0.498 44.710 45.100 0.180 0.000 0.944 192 G HN 0.994 nan 8.290 nan 0.000 0.568 193 S N -0.970 114.770 115.700 0.067 0.000 2.680 193 S HA 0.505 4.975 4.470 -0.000 0.000 0.262 193 S C -0.323 174.259 174.600 -0.030 0.000 1.138 193 S CA 0.157 58.375 58.200 0.030 0.000 1.072 193 S CB 1.610 64.827 63.200 0.028 0.000 1.097 193 S HN 1.617 nan 8.310 nan 0.000 0.468 194 V N 4.403 124.270 119.914 -0.078 0.000 2.614 194 V HA 0.737 4.857 4.120 -0.000 0.000 0.291 194 V C -0.099 175.864 176.094 -0.218 0.000 1.049 194 V CA 0.427 62.610 62.300 -0.195 0.000 1.038 194 V CB 1.141 32.744 31.823 -0.367 0.000 0.980 194 V HN 1.011 nan 8.190 nan 0.000 0.481 195 S N 3.495 119.052 115.700 -0.239 0.000 2.541 195 S HA 0.546 5.016 4.470 -0.000 0.000 0.271 195 S C -0.580 173.871 174.600 -0.249 0.000 1.133 195 S CA -0.651 57.416 58.200 -0.222 0.000 0.876 195 S CB 1.244 64.355 63.200 -0.148 0.000 1.105 195 S HN 1.015 nan 8.310 nan 0.000 0.470 196 N N -0.410 118.139 118.700 -0.251 0.000 2.648 196 N HA -0.146 4.594 4.740 -0.000 0.000 0.265 196 N C -1.270 174.043 175.510 -0.327 0.000 1.100 196 N CA 0.929 53.826 53.050 -0.255 0.000 0.715 196 N CB -1.259 37.111 38.487 -0.196 0.000 0.881 196 N HN 0.809 nan 8.380 nan 0.000 0.548 197 I N 0.034 120.357 120.570 -0.412 0.000 2.752 197 I HA 0.346 4.516 4.170 -0.000 0.000 0.295 197 I C -0.973 174.886 176.117 -0.431 0.000 1.219 197 I CA -0.338 60.662 61.300 -0.500 0.000 1.030 197 I CB 1.941 39.495 38.000 -0.743 0.000 1.259 197 I HN 0.175 nan 8.210 nan 0.000 0.423 198 Q N 4.461 124.050 119.800 -0.352 0.000 2.297 198 Q HA 0.506 4.846 4.340 -0.000 0.000 0.269 198 Q C -1.026 175.082 176.000 0.181 0.000 1.051 198 Q CA -1.197 54.508 55.803 -0.163 0.000 0.869 198 Q CB 1.890 30.371 28.738 -0.428 0.000 1.346 198 Q HN 0.507 nan 8.270 nan 0.000 0.457 199 K N -0.347 120.188 120.400 0.225 0.000 2.412 199 K HA 0.334 4.654 4.320 -0.000 0.000 0.281 199 K C 0.556 177.082 176.600 -0.124 0.000 1.027 199 K CA 0.457 56.825 56.287 0.135 0.000 0.989 199 K CB 0.224 32.819 32.500 0.160 0.000 0.935 199 K HN 0.829 nan 8.250 nan 0.000 0.475 200 G N 2.364 110.665 108.800 -0.831 0.000 2.179 200 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 200 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 200 G C -0.761 173.812 174.900 -0.545 0.000 0.977 200 G CA -0.105 44.216 45.100 -1.299 0.000 0.641 200 G HN 0.693 nan 8.290 nan 0.000 0.533 201 W N 1.003 122.089 121.300 -0.358 0.000 2.365 201 W HA 0.629 5.289 4.660 -0.000 0.000 0.316 201 W C 0.604 177.049 176.519 -0.124 0.000 1.164 201 W CA -0.747 56.494 57.345 -0.173 0.000 1.204 201 W CB 0.564 29.957 29.460 -0.112 0.000 1.213 201 W HN 0.223 nan 8.180 nan 0.000 0.539 202 N N 2.661 121.411 118.700 0.083 0.000 2.492 202 N HA 0.148 4.888 4.740 -0.000 0.000 0.260 202 N C -0.268 175.330 175.510 0.146 0.000 1.215 202 N CA 0.037 53.130 53.050 0.071 0.000 0.923 202 N CB 0.441 38.964 38.487 0.060 0.000 1.092 202 N HN 0.272 nan 8.380 nan 0.000 0.448 203 M N 2.475 122.140 119.600 0.107 0.000 2.146 203 M HA 0.054 4.534 4.480 -0.000 0.000 0.352 203 M C 1.630 178.022 176.300 0.153 0.000 1.343 203 M CA -0.346 55.020 55.300 0.109 0.000 1.115 203 M CB 1.059 33.718 32.600 0.098 0.000 1.657 203 M HN 0.787 nan 8.290 nan 0.000 0.471 204 S N 2.666 118.440 115.700 0.123 0.000 2.381 204 S HA -0.145 4.325 4.470 -0.000 0.000 0.230 204 S C 1.154 175.840 174.600 0.142 0.000 1.052 204 S CA 1.188 59.461 58.200 0.123 0.000 1.068 204 S CB -1.044 62.191 63.200 0.060 0.000 0.918 204 S HN 0.872 nan 8.310 nan 0.000 0.448 205 G N 1.299 110.177 108.800 0.131 0.000 2.468 205 G HA2 0.409 4.369 3.960 -0.000 0.000 0.264 205 G HA3 0.409 4.369 3.960 -0.000 0.000 0.264 205 G C -0.169 174.860 174.900 0.214 0.000 1.460 205 G CA -0.057 45.122 45.100 0.132 0.000 1.060 205 G HN 0.437 nan 8.290 nan 0.000 0.543 206 T N 0.155 114.813 114.554 0.175 0.000 2.937 206 T HA 0.111 4.461 4.350 -0.000 0.000 0.316 206 T C -0.591 174.325 174.700 0.359 0.000 1.079 206 T CA 0.336 62.559 62.100 0.205 0.000 1.131 206 T CB 0.528 69.466 68.868 0.116 0.000 1.000 206 T HN 0.308 nan 8.240 nan 0.000 0.549 207 W N 1.196 122.513 121.300 0.029 0.000 2.436 207 W HA 0.485 5.145 4.660 -0.000 0.000 0.347 207 W C -0.365 176.174 176.519 0.033 0.000 1.136 207 W CA -1.316 56.052 57.345 0.037 0.000 1.286 207 W CB 0.344 29.828 29.460 0.039 0.000 1.253 207 W HN 0.327 nan 8.180 nan 0.000 0.617 208 V N 3.201 123.241 119.914 0.210 0.000 2.585 208 V HA -0.075 4.045 4.120 -0.000 0.000 0.296 208 V C -0.038 176.167 176.094 0.186 0.000 1.035 208 V CA -0.331 62.053 62.300 0.140 0.000 1.084 208 V CB -0.306 31.575 31.823 0.097 0.000 0.953 208 V HN 0.348 nan 8.190 nan 0.000 0.483 209 D N 3.144 123.635 120.400 0.152 0.000 2.423 209 D HA 0.099 4.739 4.640 -0.000 0.000 0.238 209 D C 1.181 177.623 176.300 0.236 0.000 1.142 209 D CA -0.074 54.033 54.000 0.178 0.000 0.884 209 D CB 0.472 41.360 40.800 0.146 0.000 1.199 209 D HN 0.458 nan 8.370 nan 0.000 0.438 210 R N 1.932 122.548 120.500 0.194 0.000 2.119 210 R HA -0.142 4.198 4.340 -0.000 0.000 0.246 210 R C -0.857 175.547 176.300 0.173 0.000 1.146 210 R CA 1.386 57.587 56.100 0.168 0.000 0.962 210 R CB -0.717 29.657 30.300 0.124 0.000 0.863 210 R HN 0.426 nan 8.270 nan 0.000 0.442 211 P HA -0.066 nan 4.420 nan 0.000 0.230 211 P C 0.181 177.482 177.300 0.003 0.000 1.158 211 P CA 1.142 64.300 63.100 0.097 0.000 0.769 211 P CB 0.106 31.862 31.700 0.093 0.000 0.807 212 F N -1.251 118.758 119.950 0.098 0.000 2.704 212 F HA 0.213 4.740 4.527 -0.000 0.000 0.304 212 F C 1.234 177.148 175.800 0.190 0.000 1.094 212 F CA -0.417 57.664 58.000 0.136 0.000 1.275 212 F CB 0.184 39.262 39.000 0.129 0.000 1.073 212 F HN -0.390 nan 8.300 nan 0.000 0.586 213 R N 2.438 123.106 120.500 0.280 0.000 2.442 213 R HA 0.152 4.492 4.340 -0.000 0.000 0.291 213 R C -2.356 174.059 176.300 0.191 0.000 1.069 213 R CA -1.416 54.804 56.100 0.200 0.000 1.022 213 R CB -0.109 30.282 30.300 0.152 0.000 0.976 213 R HN -0.071 nan 8.270 nan 0.000 0.443 214 P HA 0.142 nan 4.420 nan 0.000 0.280 214 P C -0.324 177.041 177.300 0.108 0.000 1.272 214 P CA -0.350 62.863 63.100 0.187 0.000 0.819 214 P CB 1.002 32.800 31.700 0.162 0.000 1.122 215 A N 0.498 123.382 122.820 0.106 0.000 1.929 215 A HA 0.295 4.615 4.320 -0.000 0.000 0.216 215 A C 1.203 178.819 177.584 0.053 0.000 1.176 215 A CA 1.723 53.803 52.037 0.071 0.000 0.628 215 A CB -0.999 18.041 19.000 0.066 0.000 0.816 215 A HN 0.733 nan 8.150 nan 0.000 0.444 216 A N -1.500 121.351 122.820 0.052 0.000 2.435 216 A HA 0.588 4.908 4.320 -0.000 0.000 0.296 216 A C -0.208 177.378 177.584 0.004 0.000 1.147 216 A CA -0.204 51.849 52.037 0.027 0.000 0.775 216 A CB 0.731 19.748 19.000 0.029 0.000 1.340 216 A HN 0.926 nan 8.150 nan 0.000 0.427 217 V N 1.718 121.625 119.914 -0.013 0.000 2.458 217 V HA 0.157 4.277 4.120 -0.000 0.000 0.287 217 V C -0.531 175.534 176.094 -0.050 0.000 1.009 217 V CA 0.356 62.635 62.300 -0.034 0.000 1.091 217 V CB 0.295 32.104 31.823 -0.023 0.000 0.960 217 V HN 0.710 nan 8.190 nan 0.000 0.476 218 Q N 5.111 124.853 119.800 -0.097 0.000 2.340 218 Q HA 0.378 4.718 4.340 -0.000 0.000 0.259 218 Q C -0.207 175.750 176.000 -0.072 0.000 0.964 218 Q CA -0.081 55.651 55.803 -0.119 0.000 0.900 218 Q CB 1.634 30.199 28.738 -0.288 0.000 1.228 218 Q HN 0.800 nan 8.270 nan 0.000 0.449 219 S N 3.809 119.491 115.700 -0.030 0.000 2.400 219 S HA 0.395 4.865 4.470 -0.000 0.000 0.295 219 S C 0.139 174.760 174.600 0.034 0.000 1.113 219 S CA -0.443 57.788 58.200 0.051 0.000 1.064 219 S CB 0.154 63.286 63.200 -0.113 0.000 0.990 219 S HN 0.370 nan 8.310 nan 0.000 0.502 220 L N 3.887 125.187 121.223 0.128 0.000 2.305 220 L HA 0.477 4.817 4.340 -0.000 0.000 0.284 220 L C -0.425 176.512 176.870 0.111 0.000 1.013 220 L CA -0.915 53.995 54.840 0.117 0.000 0.819 220 L CB 1.467 43.614 42.059 0.146 0.000 1.227 220 L HN 0.306 nan 8.230 nan 0.000 0.417 221 V N 2.466 122.359 119.914 -0.035 0.000 2.530 221 V HA 0.610 4.730 4.120 -0.000 0.000 0.282 221 V C 0.773 176.593 176.094 -0.456 0.000 1.048 221 V CA -0.198 61.950 62.300 -0.252 0.000 0.997 221 V CB 1.091 32.788 31.823 -0.209 0.000 0.987 221 V HN 0.896 nan 8.190 nan 0.000 0.477 222 G N 2.316 110.385 108.800 -1.219 0.000 3.013 222 G HA2 0.611 4.571 3.960 -0.000 0.000 0.278 222 G HA3 0.611 4.571 3.960 -0.000 0.000 0.278 222 G C -1.418 172.788 174.900 -1.156 0.000 1.353 222 G CA -0.439 43.651 45.100 -1.684 0.000 1.043 222 G HN 0.732 nan 8.290 nan 0.000 0.523 223 H N -0.713 117.916 119.070 -0.736 0.000 2.894 223 H HA 0.397 4.953 4.556 -0.000 0.000 0.367 223 H C -1.293 173.977 175.328 -0.096 0.000 1.144 223 H CA -0.577 55.288 56.048 -0.306 0.000 1.180 223 H CB 1.916 31.585 29.762 -0.154 0.000 1.758 223 H HN 0.219 nan 8.280 nan 0.000 0.541 224 F N 2.422 122.130 119.950 -0.403 0.000 2.413 224 F HA 0.326 4.853 4.527 -0.000 0.000 0.359 224 F C 1.061 176.712 175.800 -0.249 0.000 1.122 224 F CA -0.368 57.504 58.000 -0.213 0.000 1.160 224 F CB 0.679 39.589 39.000 -0.151 0.000 1.146 224 F HN 0.500 nan 8.300 nan 0.000 0.514 225 A N 2.898 125.801 122.820 0.138 0.000 2.548 225 A HA 0.406 4.726 4.320 -0.000 0.000 0.247 225 A C 1.366 179.029 177.584 0.133 0.000 1.067 225 A CA 0.609 52.745 52.037 0.165 0.000 0.757 225 A CB -0.714 18.373 19.000 0.145 0.000 0.996 225 A HN 1.554 nan 8.150 nan 0.000 0.504 226 G N 2.210 111.099 108.800 0.149 0.000 2.179 226 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.260 226 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.260 226 G C 0.402 175.364 174.900 0.102 0.000 0.977 226 G CA 0.758 45.925 45.100 0.111 0.000 0.641 226 G HN 0.958 nan 8.290 nan 0.000 0.533 227 R N -0.535 120.036 120.500 0.117 0.000 3.029 227 R HA 0.594 4.934 4.340 -0.000 0.000 0.239 227 R C 0.017 176.422 176.300 0.175 0.000 1.351 227 R CA -0.183 55.970 56.100 0.089 0.000 1.052 227 R CB 0.506 30.822 30.300 0.025 0.000 1.354 227 R HN 0.153 nan 8.270 nan 0.000 0.499 228 D N -1.152 119.340 120.400 0.153 0.000 2.479 228 D HA 0.003 4.643 4.640 -0.000 0.000 0.218 228 D C -0.229 176.194 176.300 0.206 0.000 1.177 228 D CA -0.217 53.920 54.000 0.228 0.000 0.830 228 D CB 0.214 41.096 40.800 0.136 0.000 1.014 228 D HN 0.458 nan 8.370 nan 0.000 0.503 229 T N -1.052 113.589 114.554 0.146 0.000 2.875 229 T HA 0.632 4.982 4.350 -0.000 0.000 0.284 229 T C 0.303 175.190 174.700 0.312 0.000 0.995 229 T CA -0.607 61.614 62.100 0.200 0.000 1.060 229 T CB 1.822 70.762 68.868 0.119 0.000 0.967 229 T HN 0.120 nan 8.240 nan 0.000 0.476 230 S N 1.550 117.445 115.700 0.324 0.000 2.671 230 S HA 0.911 5.381 4.470 -0.000 0.000 0.299 230 S C -0.869 173.864 174.600 0.222 0.000 1.116 230 S CA -1.074 57.231 58.200 0.175 0.000 0.912 230 S CB 1.352 64.601 63.200 0.081 0.000 1.130 230 S HN 1.084 nan 8.310 nan 0.000 0.501 231 F N -1.507 118.295 119.950 -0.247 0.000 2.664 231 F HA 0.788 5.315 4.527 -0.000 0.000 0.317 231 F C -0.901 174.702 175.800 -0.329 0.000 1.108 231 F CA -0.904 56.888 58.000 -0.347 0.000 0.957 231 F CB 1.474 40.110 39.000 -0.606 0.000 1.365 231 F HN 1.011 nan 8.300 nan 0.000 0.475 232 H N 1.440 120.302 119.070 -0.347 0.000 2.954 232 H HA 0.650 5.206 4.556 -0.000 0.000 0.361 232 H C -2.110 173.158 175.328 -0.100 0.000 1.122 232 H CA -1.058 54.827 56.048 -0.273 0.000 1.217 232 H CB 2.166 31.811 29.762 -0.195 0.000 1.776 232 H HN 0.964 nan 8.280 nan 0.000 0.533 233 I N 0.738 121.298 120.570 -0.016 0.000 2.433 233 I HA 0.363 4.533 4.170 -0.000 0.000 0.292 233 I C -0.927 175.263 176.117 0.122 0.000 1.001 233 I CA -0.685 60.651 61.300 0.060 0.000 1.119 233 I CB 1.771 39.933 38.000 0.271 0.000 1.289 233 I HN 0.285 nan 8.210 nan 0.000 0.438 234 D N 7.048 127.538 120.400 0.151 0.000 2.380 234 D HA 0.395 5.035 4.640 -0.000 0.000 0.230 234 D C -0.115 176.209 176.300 0.039 0.000 1.154 234 D CA 0.185 54.264 54.000 0.132 0.000 0.859 234 D CB 1.067 42.000 40.800 0.222 0.000 1.045 234 D HN 0.516 nan 8.370 nan 0.000 0.495 235 I N 3.406 123.950 120.570 -0.045 0.000 2.278 235 I HA 0.062 4.232 4.170 -0.000 0.000 0.296 235 I C 0.635 176.684 176.117 -0.113 0.000 1.121 235 I CA -0.602 60.628 61.300 -0.116 0.000 1.267 235 I CB -0.036 37.844 38.000 -0.201 0.000 1.447 235 I HN 0.055 nan 8.210 nan 0.000 0.509 236 N N 7.765 126.405 118.700 -0.101 0.000 2.415 236 N HA 0.082 4.822 4.740 -0.000 0.000 0.248 236 N C -1.622 173.853 175.510 -0.057 0.000 1.271 236 N CA -1.154 51.851 53.050 -0.074 0.000 0.913 236 N CB 0.392 38.826 38.487 -0.088 0.000 1.129 236 N HN 0.221 nan 8.380 nan 0.000 0.444 237 P HA -0.096 nan 4.420 nan 0.000 0.222 237 P C 0.715 178.043 177.300 0.048 0.000 1.147 237 P CA 1.052 64.166 63.100 0.023 0.000 0.790 237 P CB 0.082 31.802 31.700 0.034 0.000 0.780 238 N N -1.034 117.689 118.700 0.039 0.000 2.461 238 N HA 0.019 4.759 4.740 -0.000 0.000 0.188 238 N C 1.330 176.937 175.510 0.161 0.000 1.134 238 N CA 1.017 54.140 53.050 0.123 0.000 0.878 238 N CB -0.796 37.799 38.487 0.180 0.000 0.972 238 N HN 0.205 nan 8.380 nan 0.000 0.456 239 G N 0.061 108.868 108.800 0.013 0.000 2.194 239 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.236 239 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.236 239 G C 0.011 174.698 174.900 -0.356 0.000 0.987 239 G CA 0.287 45.392 45.100 0.009 0.000 0.635 239 G HN 0.788 nan 8.290 nan 0.000 0.520 240 S N 0.261 115.436 115.700 -0.874 0.000 2.531 240 S HA 0.606 5.076 4.470 -0.000 0.000 0.279 240 S C 0.053 174.302 174.600 -0.584 0.000 1.305 240 S CA -0.244 57.130 58.200 -1.376 0.000 1.058 240 S CB 1.365 63.713 63.200 -1.419 0.000 0.899 240 S HN 0.648 nan 8.310 nan 0.000 0.493 241 I N 3.086 123.392 120.570 -0.440 0.000 2.330 241 I HA 0.254 4.424 4.170 -0.000 0.000 0.286 241 I C 0.153 176.235 176.117 -0.058 0.000 1.025 241 I CA -0.177 61.037 61.300 -0.144 0.000 1.197 241 I CB 1.136 39.117 38.000 -0.031 0.000 1.358 241 I HN 0.584 nan 8.210 nan 0.000 0.467 242 T N 5.365 119.917 114.554 -0.003 0.000 2.744 242 T HA 0.137 4.487 4.350 -0.000 0.000 0.291 242 T C -0.436 174.264 174.700 -0.001 0.000 0.957 242 T CA -0.418 61.680 62.100 -0.003 0.000 1.002 242 T CB 0.704 69.596 68.868 0.041 0.000 0.919 242 T HN 0.476 nan 8.240 nan 0.000 0.468 243 W N 3.783 124.942 121.300 -0.235 0.000 2.216 243 W HA 0.210 4.870 4.660 -0.000 0.000 0.326 243 W C -1.261 174.973 176.519 -0.474 0.000 1.319 243 W CA -0.831 56.391 57.345 -0.206 0.000 1.213 243 W CB 0.483 29.866 29.460 -0.128 0.000 1.171 243 W HN 0.860 nan 8.180 nan 0.000 0.557 244 W N 4.718 125.514 121.300 -0.839 0.000 1.832 244 W HA 0.294 4.954 4.660 -0.000 0.000 0.297 244 W C 0.659 176.794 176.519 -0.639 0.000 0.891 244 W CA -0.407 56.547 57.345 -0.652 0.000 2.000 244 W CB 0.311 29.320 29.460 -0.752 0.000 1.081 244 W HN 0.408 nan 8.180 nan 0.000 0.499 245 G N 0.470 108.715 108.800 -0.925 0.000 2.671 245 G HA2 0.665 4.625 3.960 -0.000 0.000 0.275 245 G HA3 0.665 4.625 3.960 -0.000 0.000 0.275 245 G C -0.362 174.693 174.900 0.258 0.000 1.368 245 G CA -0.538 44.408 45.100 -0.257 0.000 1.044 245 G HN 0.080 nan 8.290 nan 0.000 0.543 246 A N -0.386 122.656 122.820 0.369 0.000 2.351 246 A HA 0.465 4.785 4.320 -0.000 0.000 0.257 246 A C 0.254 178.031 177.584 0.321 0.000 1.087 246 A CA -0.527 51.679 52.037 0.283 0.000 0.798 246 A CB 0.021 19.119 19.000 0.164 0.000 1.033 246 A HN 0.529 nan 8.150 nan 0.000 0.488 247 N N 0.551 119.349 118.700 0.163 0.000 2.411 247 N HA 0.166 4.906 4.740 -0.000 0.000 0.265 247 N C -0.684 174.796 175.510 -0.049 0.000 1.266 247 N CA 0.730 53.804 53.050 0.040 0.000 0.889 247 N CB -0.018 38.462 38.487 -0.013 0.000 1.069 247 N HN 0.511 nan 8.380 nan 0.000 0.476 248 I N 1.653 122.132 120.570 -0.151 0.000 2.377 248 I HA 0.152 4.322 4.170 -0.000 0.000 0.293 248 I C 0.597 176.586 176.117 -0.212 0.000 0.987 248 I CA -0.919 60.258 61.300 -0.206 0.000 1.185 248 I CB 1.236 39.065 38.000 -0.286 0.000 1.341 248 I HN 0.534 nan 8.210 nan 0.000 0.455 249 D N 5.150 125.447 120.400 -0.172 0.000 2.403 249 D HA 0.157 4.797 4.640 -0.000 0.000 0.278 249 D C 0.785 176.996 176.300 -0.150 0.000 1.230 249 D CA -0.361 53.548 54.000 -0.151 0.000 1.062 249 D CB 0.552 41.281 40.800 -0.118 0.000 1.119 249 D HN 0.303 nan 8.370 nan 0.000 0.557 250 K N -1.244 119.083 120.400 -0.122 0.000 2.209 250 K HA -0.024 4.296 4.320 -0.000 0.000 0.204 250 K C 0.211 176.752 176.600 -0.098 0.000 1.048 250 K CA 0.950 57.173 56.287 -0.107 0.000 0.940 250 K CB -0.463 31.985 32.500 -0.086 0.000 0.729 250 K HN 0.411 nan 8.250 nan 0.000 0.451 251 T N 4.225 118.721 114.554 -0.097 0.000 2.799 251 T HA 0.121 4.471 4.350 -0.000 0.000 0.296 251 T C -2.387 172.254 174.700 -0.099 0.000 0.947 251 T CA -1.272 60.776 62.100 -0.087 0.000 1.141 251 T CB 0.979 69.799 68.868 -0.081 0.000 0.891 251 T HN 0.042 nan 8.240 nan 0.000 0.533 252 P HA 0.491 nan 4.420 nan 0.000 0.292 252 P C -0.881 176.388 177.300 -0.050 0.000 1.287 252 P CA -0.659 62.397 63.100 -0.074 0.000 0.800 252 P CB 0.565 32.233 31.700 -0.053 0.000 0.945 253 I N 1.970 122.514 120.570 -0.043 0.000 2.378 253 I HA 0.458 4.628 4.170 -0.000 0.000 0.291 253 I C 0.622 176.806 176.117 0.113 0.000 0.992 253 I CA -1.009 60.299 61.300 0.013 0.000 1.154 253 I CB 1.552 39.504 38.000 -0.080 0.000 1.315 253 I HN 0.294 nan 8.210 nan 0.000 0.448 254 A N 4.227 127.117 122.820 0.117 0.000 2.545 254 A HA 0.424 4.744 4.320 -0.000 0.000 0.253 254 A C 0.460 178.140 177.584 0.160 0.000 1.074 254 A CA 0.029 52.142 52.037 0.128 0.000 0.760 254 A CB -0.508 18.561 19.000 0.116 0.000 1.005 254 A HN 0.754 nan 8.150 nan 0.000 0.506 255 T N 2.051 116.671 114.554 0.110 0.000 2.770 255 T HA 0.747 5.097 4.350 -0.000 0.000 0.283 255 T C -0.316 174.458 174.700 0.123 0.000 0.988 255 T CA -0.939 61.199 62.100 0.063 0.000 0.957 255 T CB 1.071 69.865 68.868 -0.125 0.000 0.930 255 T HN 0.631 nan 8.240 nan 0.000 0.443 256 R N 1.646 122.206 120.500 0.100 0.000 2.725 256 R HA 0.904 5.244 4.340 -0.000 0.000 0.277 256 R C -0.130 176.199 176.300 0.049 0.000 0.987 256 R CA -0.732 55.386 56.100 0.029 0.000 0.901 256 R CB 2.202 32.508 30.300 0.010 0.000 1.207 256 R HN 1.175 nan 8.270 nan 0.000 0.463 257 G N 1.142 109.997 108.800 0.092 0.000 2.347 257 G HA2 0.123 4.083 3.960 -0.000 0.000 0.303 257 G HA3 0.123 4.083 3.960 -0.000 0.000 0.303 257 G C -1.877 173.151 174.900 0.213 0.000 1.481 257 G CA -0.935 44.258 45.100 0.154 0.000 0.914 257 G HN 0.363 nan 8.290 nan 0.000 0.638 258 N N -0.716 118.048 118.700 0.107 0.000 2.354 258 N HA 0.726 5.466 4.740 -0.000 0.000 0.287 258 N C -0.023 175.516 175.510 0.048 0.000 1.016 258 N CA 0.261 53.334 53.050 0.038 0.000 0.871 258 N CB 2.190 40.679 38.487 0.003 0.000 1.299 258 N HN 0.977 nan 8.380 nan 0.000 0.482 259 G N 0.124 108.937 108.800 0.020 0.000 2.666 259 G HA2 0.507 4.467 3.960 -0.000 0.000 0.303 259 G HA3 0.507 4.467 3.960 -0.000 0.000 0.303 259 G C -0.984 173.940 174.900 0.040 0.000 1.412 259 G CA -0.401 44.723 45.100 0.041 0.000 0.979 259 G HN 0.391 nan 8.290 nan 0.000 0.507 260 S N 0.459 116.162 115.700 0.005 0.000 2.509 260 S HA 0.812 5.282 4.470 -0.000 0.000 0.297 260 S C -0.956 173.630 174.600 -0.024 0.000 1.118 260 S CA -0.497 57.669 58.200 -0.056 0.000 1.074 260 S CB 1.041 64.153 63.200 -0.147 0.000 1.038 260 S HN 0.822 nan 8.310 nan 0.000 0.498 261 Y N -0.417 119.757 120.300 -0.211 0.000 2.609 261 Y HA 0.779 5.329 4.550 -0.000 0.000 0.336 261 Y C -2.062 173.736 175.900 -0.169 0.000 1.129 261 Y CA -1.717 56.253 58.100 -0.217 0.000 1.040 261 Y CB 0.534 38.948 38.460 -0.077 0.000 1.310 261 Y HN 0.385 nan 8.280 nan 0.000 0.460 262 F N 3.002 122.995 119.950 0.072 0.000 2.420 262 F HA 0.531 5.058 4.527 -0.000 0.000 0.342 262 F C 0.926 176.783 175.800 0.094 0.000 1.113 262 F CA -1.238 56.755 58.000 -0.012 0.000 1.059 262 F CB 1.372 40.374 39.000 0.004 0.000 1.128 262 F HN 0.605 nan 8.300 nan 0.000 0.475 263 I N 1.156 121.851 120.570 0.209 0.000 2.206 263 I HA -0.117 4.053 4.170 -0.000 0.000 0.239 263 I C 1.248 177.441 176.117 0.127 0.000 1.078 263 I CA 0.824 62.233 61.300 0.182 0.000 1.367 263 I CB -0.167 37.883 38.000 0.084 0.000 1.078 263 I HN 0.468 nan 8.210 nan 0.000 0.413 264 K N 0.000 120.437 120.400 0.062 0.000 2.780 264 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 264 K CA 0.000 56.293 56.287 0.009 0.000 0.838 264 K CB 0.000 32.471 32.500 -0.049 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543