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 2x54_1_P 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 0.000 174.701 174.700 0.002 0.000 1.109 2 T CA 0.000 62.101 62.100 0.001 0.000 1.349 2 T CB 0.000 68.871 68.868 0.004 0.000 0.612 3 I N 2.707 123.268 120.570 -0.015 0.000 2.359 3 I HA 0.502 4.672 4.170 0.000 0.000 0.294 3 I C 0.221 176.310 176.117 -0.048 0.000 0.987 3 I CA -0.925 60.360 61.300 -0.025 0.000 1.225 3 I CB 1.485 39.453 38.000 -0.052 0.000 1.366 3 I HN 0.378 nan 8.210 nan 0.000 0.466 4 K N 5.372 125.746 120.400 -0.043 0.000 2.235 4 K HA 0.433 4.753 4.320 0.000 0.000 0.266 4 K C -1.097 175.320 176.600 -0.306 0.000 0.980 4 K CA -0.611 55.579 56.287 -0.162 0.000 0.849 4 K CB 1.663 34.112 32.500 -0.085 0.000 1.098 4 K HN 0.562 nan 8.250 nan 0.000 0.445 5 N N 2.287 120.700 118.700 -0.477 0.000 2.408 5 N HA 0.331 5.071 4.740 0.000 0.000 0.280 5 N C -0.101 175.112 175.510 -0.494 0.000 1.002 5 N CA -0.331 52.448 53.050 -0.451 0.000 0.907 5 N CB 0.855 38.764 38.487 -0.963 0.000 1.161 5 N HN 0.370 nan 8.380 nan 0.000 0.488 6 F N -0.444 119.617 119.950 0.185 0.000 2.532 6 F HA 0.141 4.669 4.527 0.000 0.000 0.278 6 F C 1.414 177.212 175.800 -0.004 0.000 0.975 6 F CA 0.006 58.068 58.000 0.105 0.000 1.292 6 F CB 0.205 39.227 39.000 0.036 0.000 1.112 6 F HN 0.257 nan 8.300 nan 0.000 0.703 7 T N 2.518 117.011 114.554 -0.103 0.000 3.843 7 T HA 0.308 4.658 4.350 0.000 0.000 0.227 7 T C -0.941 173.237 174.700 -0.869 0.000 1.043 7 T CA 0.384 62.239 62.100 -0.408 0.000 1.012 7 T CB -1.468 67.154 68.868 -0.410 0.000 1.279 7 T HN -0.132 nan 8.240 nan 0.000 0.730 8 F N 0.578 120.507 119.950 -0.035 0.000 2.613 8 F HA 0.515 5.042 4.527 0.000 0.000 0.310 8 F C -0.132 175.762 175.800 0.157 0.000 1.085 8 F CA -2.449 55.527 58.000 -0.040 0.000 0.945 8 F CB 1.212 39.997 39.000 -0.358 0.000 1.298 8 F HN 0.265 nan 8.300 nan 0.000 0.455 9 F N 0.799 120.911 119.950 0.269 0.000 2.471 9 F HA 0.578 5.105 4.527 0.000 0.000 0.353 9 F C -0.143 175.870 175.800 0.354 0.000 1.113 9 F CA -0.150 57.997 58.000 0.245 0.000 1.262 9 F CB 0.656 39.746 39.000 0.149 0.000 1.146 9 F HN 0.288 nan 8.300 nan 0.000 0.578 10 S N 6.724 122.453 115.700 0.048 0.000 2.448 10 S HA 0.278 4.748 4.470 0.000 0.000 0.320 10 S C -1.830 172.624 174.600 -0.244 0.000 1.071 10 S CA -0.864 57.218 58.200 -0.196 0.000 1.113 10 S CB 1.405 64.563 63.200 -0.071 0.000 0.972 10 S HN 0.572 nan 8.310 nan 0.000 0.465 11 P HA -0.042 nan 4.420 nan 0.000 0.216 11 P C 0.493 177.795 177.300 0.004 0.000 1.150 11 P CA 1.055 64.082 63.100 -0.122 0.000 0.837 11 P CB 0.159 31.749 31.700 -0.184 0.000 0.786 12 N N -1.691 116.962 118.700 -0.078 0.000 2.273 12 N HA 0.096 4.836 4.740 0.000 0.000 0.231 12 N C -0.191 175.295 175.510 -0.040 0.000 1.134 12 N CA 0.110 53.133 53.050 -0.045 0.000 0.856 12 N CB 0.165 38.611 38.487 -0.069 0.000 1.068 12 N HN -0.113 nan 8.380 nan 0.000 0.510 13 S N -0.690 114.996 115.700 -0.023 0.000 3.358 13 S HA -0.182 4.288 4.470 0.000 0.000 0.309 13 S C 1.368 175.948 174.600 -0.034 0.000 1.247 13 S CA 1.719 59.918 58.200 -0.000 0.000 0.961 13 S CB -1.689 61.527 63.200 0.026 0.000 1.074 13 S HN 0.734 nan 8.310 nan 0.000 0.625 14 T N -3.516 110.980 114.554 -0.097 0.000 2.966 14 T HA 0.306 4.657 4.350 0.000 0.000 0.254 14 T C 1.095 175.671 174.700 -0.207 0.000 0.961 14 T CA 0.397 62.430 62.100 -0.112 0.000 0.915 14 T CB 0.147 68.958 68.868 -0.096 0.000 1.186 14 T HN 0.177 nan 8.240 nan 0.000 0.505 15 E N 1.708 121.683 120.200 -0.376 0.000 2.038 15 E HA 0.040 4.390 4.350 0.000 0.000 0.195 15 E C -0.349 175.739 176.600 -0.853 0.000 1.000 15 E CA 1.364 57.303 56.400 -0.769 0.000 0.803 15 E CB -0.245 28.724 29.700 -1.218 0.000 0.750 15 E HN 0.657 nan 8.360 nan 0.000 0.448 16 F N 0.924 120.830 119.950 -0.074 0.000 2.449 16 F HA 0.322 4.849 4.527 0.000 0.000 0.344 16 F C -2.200 173.607 175.800 0.010 0.000 1.180 16 F CA -2.873 55.083 58.000 -0.074 0.000 1.209 16 F CB 0.524 39.490 39.000 -0.057 0.000 1.440 16 F HN -0.152 nan 8.300 nan 0.000 0.526 17 P HA 0.201 nan 4.420 nan 0.000 0.279 17 P C -0.569 176.912 177.300 0.302 0.000 1.239 17 P CA -0.230 62.972 63.100 0.170 0.000 0.789 17 P CB 2.492 34.255 31.700 0.105 0.000 0.933 18 V N 2.639 122.717 119.914 0.273 0.000 2.370 18 V HA 0.754 4.874 4.120 0.000 0.000 0.279 18 V C 0.065 176.238 176.094 0.132 0.000 1.029 18 V CA -0.161 62.311 62.300 0.286 0.000 0.870 18 V CB 0.780 32.742 31.823 0.231 0.000 0.984 18 V HN 0.724 nan 8.190 nan 0.000 0.451 19 G N 3.729 112.572 108.800 0.072 0.000 2.434 19 G HA2 0.419 4.379 3.960 0.000 0.000 0.330 19 G HA3 0.419 4.379 3.960 0.000 0.000 0.330 19 G C 0.916 175.799 174.900 -0.029 0.000 1.155 19 G CA 0.049 45.166 45.100 0.029 0.000 0.917 19 G HN 1.445 nan 8.290 nan 0.000 0.493 20 S N 0.426 116.133 115.700 0.011 0.000 2.419 20 S HA -0.196 4.274 4.470 0.000 0.000 0.235 20 S C 1.935 176.538 174.600 0.004 0.000 1.019 20 S CA 1.819 60.035 58.200 0.026 0.000 0.982 20 S CB -0.369 62.868 63.200 0.061 0.000 0.789 20 S HN 0.712 nan 8.310 nan 0.000 0.490 21 N N 2.420 121.109 118.700 -0.019 0.000 2.300 21 N HA -0.066 4.674 4.740 0.000 0.000 0.179 21 N C 1.161 176.605 175.510 -0.111 0.000 1.016 21 N CA 1.506 54.543 53.050 -0.023 0.000 0.876 21 N CB -1.316 37.170 38.487 -0.002 0.000 0.979 21 N HN 0.664 nan 8.380 nan 0.000 0.432 22 N N 0.608 119.168 118.700 -0.233 0.000 2.142 22 N HA -0.086 4.654 4.740 0.000 0.000 0.186 22 N C 0.761 176.018 175.510 -0.421 0.000 1.023 22 N CA 1.293 54.056 53.050 -0.479 0.000 0.852 22 N CB -0.058 37.853 38.487 -0.960 0.000 0.998 22 N HN 0.162 nan 8.380 nan 0.000 0.424 23 D N -0.228 119.969 120.400 -0.338 0.000 2.194 23 D HA 0.021 4.661 4.640 0.000 0.000 0.204 23 D C 2.098 178.154 176.300 -0.407 0.000 0.964 23 D CA 0.594 54.309 54.000 -0.475 0.000 0.846 23 D CB -0.532 40.056 40.800 -0.353 0.000 0.962 23 D HN 0.293 nan 8.370 nan 0.000 0.490 24 G N 0.861 109.595 108.800 -0.109 0.000 2.446 24 G HA2 -0.286 3.674 3.960 0.000 0.000 0.217 24 G HA3 -0.286 3.674 3.960 0.000 0.000 0.217 24 G C 1.630 176.519 174.900 -0.018 0.000 1.168 24 G CA 0.709 45.832 45.100 0.039 0.000 0.771 24 G HN 0.252 nan 8.290 nan 0.000 0.551 25 K N -0.475 119.878 120.400 -0.079 0.000 2.057 25 K HA 0.026 4.346 4.320 0.000 0.000 0.206 25 K C 2.383 178.911 176.600 -0.121 0.000 1.050 25 K CA 0.933 57.172 56.287 -0.080 0.000 0.935 25 K CB -0.268 32.186 32.500 -0.076 0.000 0.715 25 K HN 0.281 nan 8.250 nan 0.000 0.439 26 L N 0.259 121.349 121.223 -0.222 0.000 2.046 26 L HA -0.182 4.159 4.340 0.000 0.000 0.208 26 L C 1.843 178.606 176.870 -0.178 0.000 1.077 26 L CA 1.772 56.457 54.840 -0.258 0.000 0.747 26 L CB -0.487 41.320 42.059 -0.419 0.000 0.896 26 L HN 0.118 nan 8.230 nan 0.000 0.432 27 Y N -0.952 119.316 120.300 -0.054 0.000 2.373 27 Y HA -0.062 4.488 4.550 0.000 0.000 0.293 27 Y C 2.420 178.286 175.900 -0.058 0.000 1.129 27 Y CA 1.085 59.157 58.100 -0.048 0.000 1.226 27 Y CB -0.790 37.651 38.460 -0.032 0.000 1.000 27 Y HN 0.207 nan 8.280 nan 0.000 0.549 28 M N -1.435 118.194 119.600 0.047 0.000 2.419 28 M HA -0.124 4.357 4.480 0.000 0.000 0.264 28 M C 1.692 177.968 176.300 -0.040 0.000 1.082 28 M CA 1.384 56.662 55.300 -0.037 0.000 1.119 28 M CB -0.190 32.328 32.600 -0.137 0.000 1.398 28 M HN 0.247 nan 8.290 nan 0.000 0.453 29 M N -0.594 118.989 119.600 -0.029 0.000 2.435 29 M HA -0.010 4.471 4.480 0.000 0.000 0.265 29 M C 1.734 178.029 176.300 -0.009 0.000 1.104 29 M CA 0.889 56.174 55.300 -0.025 0.000 1.140 29 M CB 0.069 32.650 32.600 -0.031 0.000 1.372 29 M HN 0.222 nan 8.290 nan 0.000 0.456 30 L N -1.216 120.013 121.223 0.010 0.000 2.022 30 L HA -0.081 4.259 4.340 0.000 0.000 0.204 30 L C 2.533 179.411 176.870 0.013 0.000 1.076 30 L CA 1.256 56.109 54.840 0.022 0.000 0.749 30 L CB -0.950 41.145 42.059 0.059 0.000 0.903 30 L HN 0.154 nan 8.230 nan 0.000 0.439 31 T N -0.563 114.001 114.554 0.017 0.000 3.007 31 T HA 0.019 4.369 4.350 0.000 0.000 0.270 31 T C 1.054 175.746 174.700 -0.013 0.000 1.107 31 T CA 0.860 62.959 62.100 -0.002 0.000 1.118 31 T CB -0.482 68.382 68.868 -0.008 0.000 0.889 31 T HN 0.646 nan 8.240 nan 0.000 0.506 32 G N 2.401 111.192 108.800 -0.016 0.000 2.368 32 G HA2 -0.217 3.744 3.960 0.000 0.000 0.290 32 G HA3 -0.217 3.744 3.960 0.000 0.000 0.290 32 G C -0.153 174.727 174.900 -0.033 0.000 1.098 32 G CA 0.459 45.545 45.100 -0.023 0.000 1.073 32 G HN 0.799 nan 8.290 nan 0.000 0.511 33 M N -0.777 118.791 119.600 -0.053 0.000 2.602 33 M HA 0.834 5.314 4.480 0.000 0.000 0.312 33 M C -0.250 175.978 176.300 -0.121 0.000 1.181 33 M CA -0.924 54.334 55.300 -0.069 0.000 0.910 33 M CB 2.007 34.569 32.600 -0.064 0.000 1.723 33 M HN 0.156 nan 8.290 nan 0.000 0.459 34 D N 0.917 121.253 120.400 -0.108 0.000 2.588 34 D HA 0.243 4.883 4.640 0.000 0.000 0.268 34 D C -0.062 176.130 176.300 -0.181 0.000 1.176 34 D CA -0.334 53.578 54.000 -0.147 0.000 1.080 34 D CB 0.169 40.955 40.800 -0.023 0.000 1.186 34 D HN 0.692 nan 8.370 nan 0.000 0.619 35 Y N -1.095 119.225 120.300 0.034 0.000 2.578 35 Y HA 0.197 4.748 4.550 0.000 0.000 0.297 35 Y C 1.629 177.557 175.900 0.047 0.000 1.176 35 Y CA 0.226 58.352 58.100 0.042 0.000 1.315 35 Y CB 0.057 38.541 38.460 0.039 0.000 1.031 35 Y HN 0.081 nan 8.280 nan 0.000 0.524 36 R N -1.100 119.484 120.500 0.140 0.000 2.432 36 R HA 0.178 4.518 4.340 0.000 0.000 0.260 36 R C 0.431 176.775 176.300 0.072 0.000 0.935 36 R CA 0.200 56.363 56.100 0.104 0.000 1.080 36 R CB 0.606 30.957 30.300 0.085 0.000 1.155 36 R HN 0.016 nan 8.270 nan 0.000 0.531 37 T N 0.111 114.699 114.554 0.056 0.000 2.804 37 T HA 0.589 4.940 4.350 0.000 0.000 0.290 37 T C -1.435 173.285 174.700 0.033 0.000 1.099 37 T CA -0.710 61.412 62.100 0.038 0.000 1.011 37 T CB 1.381 70.257 68.868 0.015 0.000 1.291 37 T HN 0.082 nan 8.240 nan 0.000 0.523 38 I N -0.609 119.970 120.570 0.016 0.000 3.264 38 I HA 0.754 4.925 4.170 0.000 0.000 0.315 38 I C -1.530 174.559 176.117 -0.046 0.000 1.154 38 I CA -1.308 59.983 61.300 -0.015 0.000 0.962 38 I CB 1.918 39.908 38.000 -0.015 0.000 1.265 38 I HN 0.520 nan 8.210 nan 0.000 0.463 39 R N 2.583 123.030 120.500 -0.088 0.000 2.480 39 R HA 0.603 4.943 4.340 0.000 0.000 0.306 39 R C -0.770 175.431 176.300 -0.166 0.000 0.958 39 R CA -0.629 55.411 56.100 -0.101 0.000 0.861 39 R CB 1.920 32.172 30.300 -0.080 0.000 1.171 39 R HN 0.716 nan 8.270 nan 0.000 0.445 40 R N 2.348 122.747 120.500 -0.168 0.000 2.604 40 R HA 0.417 4.757 4.340 0.000 0.000 0.281 40 R C -1.484 174.662 176.300 -0.257 0.000 1.020 40 R CA -0.712 55.249 56.100 -0.231 0.000 0.899 40 R CB 1.908 32.101 30.300 -0.178 0.000 1.205 40 R HN 0.477 nan 8.270 nan 0.000 0.450 41 K N 2.340 122.521 120.400 -0.365 0.000 2.565 41 K HA 0.303 4.623 4.320 0.000 0.000 0.249 41 K C -1.703 174.516 176.600 -0.634 0.000 0.958 41 K CA -0.478 55.458 56.287 -0.585 0.000 0.806 41 K CB 1.337 33.261 32.500 -0.960 0.000 1.194 41 K HN 0.394 nan 8.250 nan 0.000 0.434 42 D N 4.591 124.741 120.400 -0.417 0.000 2.411 42 D HA 0.110 4.750 4.640 0.000 0.000 0.225 42 D C 0.261 176.409 176.300 -0.254 0.000 1.156 42 D CA -0.110 53.759 54.000 -0.218 0.000 0.874 42 D CB 0.233 41.001 40.800 -0.053 0.000 1.034 42 D HN 0.592 nan 8.370 nan 0.000 0.502 43 W N 1.834 123.145 121.300 0.019 0.000 2.402 43 W HA -0.113 4.547 4.660 0.000 0.000 0.286 43 W C 1.090 177.620 176.519 0.018 0.000 1.221 43 W CA 0.182 57.536 57.345 0.014 0.000 1.257 43 W CB 0.069 29.537 29.460 0.013 0.000 1.120 43 W HN 0.223 nan 8.180 nan 0.000 0.551 44 S N -1.227 114.596 115.700 0.205 0.000 2.548 44 S HA 0.558 5.028 4.470 0.000 0.000 0.286 44 S C -0.364 174.284 174.600 0.080 0.000 1.098 44 S CA -1.038 57.236 58.200 0.123 0.000 0.930 44 S CB 1.782 65.054 63.200 0.119 0.000 1.070 44 S HN -0.122 nan 8.310 nan 0.000 0.480 45 S N 3.439 119.167 115.700 0.047 0.000 2.537 45 S HA 0.301 4.771 4.470 0.000 0.000 0.286 45 S C -2.256 172.351 174.600 0.011 0.000 1.299 45 S CA -0.398 57.816 58.200 0.023 0.000 1.067 45 S CB -0.270 62.934 63.200 0.007 0.000 0.864 45 S HN 0.595 nan 8.310 nan 0.000 0.494 46 P HA 0.198 nan 4.420 nan 0.000 0.269 46 P C -0.938 176.298 177.300 -0.107 0.000 1.209 46 P CA -0.163 62.876 63.100 -0.102 0.000 0.776 46 P CB 0.376 31.921 31.700 -0.258 0.000 0.876 47 L N 3.036 124.191 121.223 -0.114 0.000 2.322 47 L HA 0.404 4.744 4.340 0.000 0.000 0.281 47 L C 0.221 177.030 176.870 -0.100 0.000 1.014 47 L CA -0.710 54.082 54.840 -0.081 0.000 0.815 47 L CB 1.129 43.161 42.059 -0.044 0.000 1.247 47 L HN 0.260 nan 8.230 nan 0.000 0.421 48 N N 2.013 120.664 118.700 -0.082 0.000 2.422 48 N HA 0.392 5.132 4.740 0.000 0.000 0.266 48 N C -0.553 174.927 175.510 -0.050 0.000 1.007 48 N CA -0.315 52.690 53.050 -0.075 0.000 0.941 48 N CB 1.835 40.279 38.487 -0.071 0.000 1.115 48 N HN 0.572 nan 8.380 nan 0.000 0.492 49 T N -1.006 113.522 114.554 -0.043 0.000 2.965 49 T HA 0.703 5.053 4.350 0.000 0.000 0.306 49 T C 0.508 175.193 174.700 -0.024 0.000 0.991 49 T CA -0.348 61.735 62.100 -0.028 0.000 1.001 49 T CB 1.590 70.445 68.868 -0.022 0.000 0.984 49 T HN 0.675 nan 8.240 nan 0.000 0.446 50 A N 3.509 126.317 122.820 -0.020 0.000 5.483 50 A HA -0.186 4.134 4.320 0.000 0.000 0.309 50 A C 0.571 178.143 177.584 -0.020 0.000 1.898 50 A CA 1.037 53.064 52.037 -0.017 0.000 0.716 50 A CB -1.632 17.361 19.000 -0.011 0.000 1.309 50 A HN 1.123 nan 8.150 nan 0.000 0.380 51 L N 1.674 122.888 121.223 -0.015 0.000 2.796 51 L HA 0.312 4.652 4.340 0.000 0.000 0.235 51 L C -0.012 176.849 176.870 -0.015 0.000 1.344 51 L CA -0.078 54.752 54.840 -0.016 0.000 1.245 51 L CB -0.939 41.114 42.059 -0.010 0.000 1.556 51 L HN 0.489 nan 8.230 nan 0.000 0.423 52 N N 0.229 118.914 118.700 -0.024 0.000 2.405 52 N HA 0.349 5.090 4.740 0.000 0.000 0.274 52 N C -1.562 173.913 175.510 -0.058 0.000 1.170 52 N CA -0.398 52.638 53.050 -0.025 0.000 0.848 52 N CB 3.510 41.988 38.487 -0.014 0.000 1.629 52 N HN -0.126 nan 8.380 nan 0.000 0.481 53 V N 1.401 121.266 119.914 -0.081 0.000 2.444 53 V HA 0.307 4.427 4.120 0.000 0.000 0.294 53 V C -0.651 175.312 176.094 -0.219 0.000 1.022 53 V CA -0.431 61.751 62.300 -0.197 0.000 0.850 53 V CB 1.590 33.234 31.823 -0.298 0.000 0.992 53 V HN 0.673 nan 8.190 nan 0.000 0.426 54 Q N 5.589 125.259 119.800 -0.216 0.000 2.340 54 Q HA 0.393 4.733 4.340 0.000 0.000 0.259 54 Q C -1.749 174.140 176.000 -0.185 0.000 0.964 54 Q CA -0.634 55.099 55.803 -0.116 0.000 0.900 54 Q CB 1.075 29.790 28.738 -0.038 0.000 1.228 54 Q HN 0.796 nan 8.270 nan 0.000 0.449 55 Y N 3.045 123.388 120.300 0.071 0.000 2.539 55 Y HA 0.033 4.583 4.550 0.000 0.000 0.352 55 Y C 1.701 177.642 175.900 0.067 0.000 1.004 55 Y CA 0.115 58.263 58.100 0.079 0.000 1.278 55 Y CB 0.978 39.504 38.460 0.110 0.000 1.136 55 Y HN 0.759 nan 8.280 nan 0.000 0.528 56 T N -1.349 113.294 114.554 0.149 0.000 2.732 56 T HA -0.106 4.244 4.350 0.000 0.000 0.261 56 T C 0.646 175.430 174.700 0.140 0.000 1.040 56 T CA 1.241 63.409 62.100 0.114 0.000 1.145 56 T CB -0.024 68.890 68.868 0.075 0.000 0.866 56 T HN 0.420 nan 8.240 nan 0.000 0.427 57 N N 0.876 119.682 118.700 0.177 0.000 2.827 57 N HA 0.259 4.999 4.740 0.000 0.000 0.240 57 N C -2.028 173.643 175.510 0.269 0.000 1.352 57 N CA -0.241 52.938 53.050 0.215 0.000 0.760 57 N CB 1.279 39.897 38.487 0.218 0.000 1.426 57 N HN 0.224 nan 8.380 nan 0.000 0.561 58 T N 0.996 115.662 114.554 0.187 0.000 2.824 58 T HA 0.515 4.865 4.350 0.000 0.000 0.282 58 T C -0.487 174.190 174.700 -0.037 0.000 0.993 58 T CA -0.337 61.793 62.100 0.051 0.000 0.967 58 T CB 1.194 70.071 68.868 0.016 0.000 0.960 58 T HN 0.198 nan 8.240 nan 0.000 0.441 59 S N 2.715 118.376 115.700 -0.065 0.000 2.475 59 S HA 0.701 5.171 4.470 0.000 0.000 0.298 59 S C -0.417 173.924 174.600 -0.432 0.000 1.119 59 S CA -0.661 57.435 58.200 -0.173 0.000 1.085 59 S CB 0.508 63.896 63.200 0.313 0.000 1.028 59 S HN 0.519 nan 8.310 nan 0.000 0.489 60 I N 2.814 122.896 120.570 -0.813 0.000 2.647 60 I HA 0.485 4.655 4.170 0.000 0.000 0.295 60 I C -1.081 174.514 176.117 -0.871 0.000 1.078 60 I CA -0.629 60.124 61.300 -0.913 0.000 1.048 60 I CB 1.915 39.175 38.000 -1.232 0.000 1.239 60 I HN 0.458 nan 8.210 nan 0.000 0.421 61 I N 5.076 125.394 120.570 -0.419 0.000 2.382 61 I HA 0.597 4.767 4.170 0.000 0.000 0.285 61 I C -0.192 175.869 176.117 -0.094 0.000 1.007 61 I CA -0.349 60.842 61.300 -0.181 0.000 1.142 61 I CB 1.662 39.630 38.000 -0.052 0.000 1.289 61 I HN 0.602 nan 8.210 nan 0.000 0.453 62 A N 4.497 127.348 122.820 0.052 0.000 2.340 62 A HA 0.666 4.986 4.320 0.000 0.000 0.297 62 A C 0.632 178.327 177.584 0.185 0.000 1.195 62 A CA -0.092 52.033 52.037 0.148 0.000 0.769 62 A CB 0.906 20.073 19.000 0.278 0.000 1.163 62 A HN 1.096 nan 8.150 nan 0.000 0.472 63 G N 1.218 110.090 108.800 0.121 0.000 2.221 63 G HA2 0.151 4.112 3.960 0.000 0.000 0.265 63 G HA3 0.151 4.112 3.960 0.000 0.000 0.265 63 G C 1.565 176.524 174.900 0.098 0.000 1.041 63 G CA 1.195 46.364 45.100 0.116 0.000 0.807 63 G HN 2.791 nan 8.290 nan 0.000 0.502 64 G N -1.741 107.104 108.800 0.076 0.000 2.176 64 G HA2 -0.227 3.734 3.960 0.000 0.000 0.253 64 G HA3 -0.227 3.734 3.960 0.000 0.000 0.253 64 G C 0.444 175.481 174.900 0.227 0.000 0.979 64 G CA 0.700 45.890 45.100 0.149 0.000 0.641 64 G HN 1.103 nan 8.290 nan 0.000 0.530 65 R N 0.001 120.626 120.500 0.209 0.000 2.198 65 R HA 0.428 4.769 4.340 0.000 0.000 0.339 65 R C -0.566 175.889 176.300 0.258 0.000 1.020 65 R CA -0.997 55.255 56.100 0.253 0.000 0.864 65 R CB 0.512 30.965 30.300 0.254 0.000 1.105 65 R HN 0.339 nan 8.270 nan 0.000 0.463 66 Y N 5.166 125.517 120.300 0.085 0.000 2.365 66 Y HA 0.344 4.894 4.550 0.000 0.000 0.340 66 Y C -0.812 175.148 175.900 0.100 0.000 1.016 66 Y CA -0.818 57.262 58.100 -0.034 0.000 1.196 66 Y CB 0.359 38.754 38.460 -0.108 0.000 1.167 66 Y HN 0.528 nan 8.280 nan 0.000 0.509 67 F N 2.598 122.150 119.950 -0.663 0.000 2.613 67 F HA 0.659 5.186 4.527 0.000 0.000 0.310 67 F C -1.381 174.040 175.800 -0.632 0.000 1.085 67 F CA -1.260 56.423 58.000 -0.528 0.000 0.945 67 F CB 1.410 40.261 39.000 -0.248 0.000 1.298 67 F HN 0.336 nan 8.300 nan 0.000 0.455 68 E N 2.591 122.652 120.200 -0.232 0.000 2.195 68 E HA 0.533 4.883 4.350 0.000 0.000 0.271 68 E C -1.357 175.250 176.600 0.012 0.000 0.923 68 E CA -0.981 55.322 56.400 -0.161 0.000 0.790 68 E CB 2.714 32.367 29.700 -0.077 0.000 1.155 68 E HN 0.644 nan 8.360 nan 0.000 0.402 69 L N 4.430 125.660 121.223 0.013 0.000 2.283 69 L HA 0.390 4.730 4.340 0.000 0.000 0.281 69 L C -0.703 176.232 176.870 0.109 0.000 1.033 69 L CA -0.388 54.495 54.840 0.072 0.000 0.848 69 L CB 0.207 42.289 42.059 0.038 0.000 1.226 69 L HN 0.320 nan 8.230 nan 0.000 0.429 70 L N 4.011 125.292 121.223 0.097 0.000 2.295 70 L HA 0.376 4.716 4.340 0.000 0.000 0.281 70 L C 0.107 177.032 176.870 0.091 0.000 1.018 70 L CA -0.585 54.309 54.840 0.091 0.000 0.841 70 L CB 0.927 43.024 42.059 0.064 0.000 1.218 70 L HN 0.642 nan 8.230 nan 0.000 0.424 71 N N 1.595 120.357 118.700 0.103 0.000 2.705 71 N HA -0.230 4.510 4.740 0.000 0.000 0.255 71 N C -0.374 175.196 175.510 0.100 0.000 1.008 71 N CA 0.431 53.534 53.050 0.089 0.000 0.742 71 N CB -0.550 37.973 38.487 0.060 0.000 0.906 71 N HN 0.573 nan 8.380 nan 0.000 0.541 72 E N 0.811 121.102 120.200 0.152 0.000 2.081 72 E HA 0.296 4.646 4.350 0.000 0.000 0.276 72 E C -0.861 175.864 176.600 0.209 0.000 0.950 72 E CA -0.366 56.136 56.400 0.170 0.000 0.776 72 E CB 0.895 30.706 29.700 0.185 0.000 1.094 72 E HN 0.144 nan 8.360 nan 0.000 0.402 73 T N 3.674 118.310 114.554 0.136 0.000 2.799 73 T HA 0.435 4.785 4.350 0.000 0.000 0.286 73 T C -0.588 174.186 174.700 0.124 0.000 0.973 73 T CA -0.601 61.562 62.100 0.105 0.000 1.035 73 T CB 1.007 69.907 68.868 0.053 0.000 0.932 73 T HN 0.233 nan 8.240 nan 0.000 0.469 74 V N 2.770 122.763 119.914 0.132 0.000 2.384 74 V HA 0.650 4.771 4.120 0.000 0.000 0.287 74 V C 0.431 176.565 176.094 0.067 0.000 1.020 74 V CA -1.193 61.184 62.300 0.128 0.000 0.850 74 V CB 1.267 33.214 31.823 0.206 0.000 0.987 74 V HN 1.090 nan 8.190 nan 0.000 0.436 75 A N 6.395 129.247 122.820 0.052 0.000 2.401 75 A HA 0.759 5.079 4.320 0.000 0.000 0.259 75 A C -0.418 177.183 177.584 0.028 0.000 1.103 75 A CA -0.156 51.900 52.037 0.031 0.000 0.789 75 A CB 0.156 19.172 19.000 0.027 0.000 1.035 75 A HN 0.810 nan 8.150 nan 0.000 0.491 76 L N 1.446 122.677 121.223 0.013 0.000 2.322 76 L HA 0.522 4.862 4.340 0.000 0.000 0.269 76 L C 0.415 177.289 176.870 0.006 0.000 1.012 76 L CA -0.841 54.004 54.840 0.008 0.000 0.815 76 L CB 1.616 43.670 42.059 -0.009 0.000 1.295 76 L HN 0.759 nan 8.230 nan 0.000 0.438 77 K N 0.516 120.921 120.400 0.008 0.000 2.205 77 K HA 0.425 4.745 4.320 0.000 0.000 0.279 77 K C 0.050 176.650 176.600 0.000 0.000 1.027 77 K CA -0.383 55.909 56.287 0.009 0.000 0.932 77 K CB 1.281 33.791 32.500 0.018 0.000 1.032 77 K HN 0.776 nan 8.250 nan 0.000 0.466 78 G N 2.514 111.313 108.800 -0.000 0.000 2.527 78 G HA2 0.070 4.030 3.960 0.000 0.000 0.248 78 G HA3 0.070 4.030 3.960 0.000 0.000 0.248 78 G C -0.464 174.434 174.900 -0.004 0.000 1.231 78 G CA -0.217 44.880 45.100 -0.005 0.000 0.838 78 G HN 0.998 nan 8.290 nan 0.000 0.570 79 D N -1.033 119.363 120.400 -0.008 0.000 2.701 79 D HA -0.155 4.485 4.640 0.000 0.000 0.235 79 D C 0.303 176.600 176.300 -0.004 0.000 1.155 79 D CA 1.568 55.564 54.000 -0.007 0.000 0.649 79 D CB -0.762 40.036 40.800 -0.003 0.000 1.050 79 D HN 0.399 nan 8.370 nan 0.000 0.425 80 S N -1.577 114.117 115.700 -0.010 0.000 2.618 80 S HA 0.651 5.121 4.470 0.000 0.000 0.277 80 S C -0.626 173.956 174.600 -0.030 0.000 1.138 80 S CA -0.879 57.318 58.200 -0.005 0.000 0.844 80 S CB 2.357 65.563 63.200 0.010 0.000 1.127 80 S HN -0.034 nan 8.310 nan 0.000 0.474 81 V N 2.833 122.728 119.914 -0.031 0.000 2.318 81 V HA 0.347 4.467 4.120 0.000 0.000 0.271 81 V C -0.652 175.350 176.094 -0.153 0.000 1.030 81 V CA -0.680 61.545 62.300 -0.126 0.000 0.844 81 V CB 0.283 32.032 31.823 -0.124 0.000 1.015 81 V HN 0.734 nan 8.190 nan 0.000 0.460 82 N N 4.149 122.733 118.700 -0.194 0.000 2.422 82 N HA 0.448 5.188 4.740 0.000 0.000 0.266 82 N C -1.153 174.212 175.510 -0.242 0.000 1.007 82 N CA -0.409 52.576 53.050 -0.108 0.000 0.941 82 N CB 0.859 39.315 38.487 -0.052 0.000 1.115 82 N HN 0.566 nan 8.380 nan 0.000 0.492 83 Y N 2.490 122.796 120.300 0.009 0.000 2.454 83 Y HA 0.296 4.846 4.550 0.000 0.000 0.345 83 Y C 0.065 175.940 175.900 -0.042 0.000 0.970 83 Y CA -0.886 57.188 58.100 -0.042 0.000 1.204 83 Y CB 0.487 38.973 38.460 0.042 0.000 1.122 83 Y HN 0.301 nan 8.280 nan 0.000 0.514 84 I N 4.665 125.138 120.570 -0.162 0.000 2.396 84 I HA 0.141 4.311 4.170 0.000 0.000 0.289 84 I C -0.105 175.760 176.117 -0.420 0.000 1.056 84 I CA -0.542 60.599 61.300 -0.264 0.000 1.365 84 I CB -0.266 37.457 38.000 -0.461 0.000 1.407 84 I HN 0.582 nan 8.210 nan 0.000 0.509 85 H N 3.638 122.671 119.070 -0.061 0.000 2.529 85 H HA 0.702 5.258 4.556 0.000 0.000 0.348 85 H C -0.061 175.431 175.328 0.273 0.000 1.152 85 H CA -0.645 55.469 56.048 0.110 0.000 1.202 85 H CB 1.800 31.615 29.762 0.088 0.000 1.562 85 H HN 0.721 nan 8.280 nan 0.000 0.515 86 A N 2.950 126.062 122.820 0.488 0.000 2.260 86 A HA 0.391 4.711 4.320 0.000 0.000 0.314 86 A C -0.547 177.154 177.584 0.196 0.000 1.257 86 A CA -0.834 51.405 52.037 0.337 0.000 0.871 86 A CB 0.117 19.347 19.000 0.382 0.000 1.166 86 A HN 0.757 nan 8.150 nan 0.000 0.522 87 N N 2.541 121.285 118.700 0.074 0.000 2.417 87 N HA 0.451 5.191 4.740 0.000 0.000 0.274 87 N C -1.243 174.238 175.510 -0.049 0.000 0.987 87 N CA -0.110 52.958 53.050 0.030 0.000 0.912 87 N CB 1.871 40.370 38.487 0.020 0.000 1.177 87 N HN 0.553 nan 8.380 nan 0.000 0.490 88 I N 1.139 121.691 120.570 -0.029 0.000 2.355 88 I HA 0.181 4.351 4.170 0.000 0.000 0.288 88 I C -0.391 175.706 176.117 -0.032 0.000 0.999 88 I CA -0.559 60.707 61.300 -0.056 0.000 1.163 88 I CB 1.414 39.399 38.000 -0.026 0.000 1.316 88 I HN 0.257 nan 8.210 nan 0.000 0.454 89 D N 6.920 127.294 120.400 -0.043 0.000 2.469 89 D HA 0.307 4.947 4.640 0.000 0.000 0.251 89 D C 0.608 176.892 176.300 -0.027 0.000 1.173 89 D CA -0.402 53.580 54.000 -0.030 0.000 0.882 89 D CB 1.490 42.273 40.800 -0.030 0.000 1.129 89 D HN 0.418 nan 8.370 nan 0.000 0.549 90 L N 2.274 123.487 121.223 -0.016 0.000 2.362 90 L HA -0.070 4.270 4.340 0.000 0.000 0.219 90 L C 2.330 179.195 176.870 -0.007 0.000 1.134 90 L CA 1.297 56.132 54.840 -0.008 0.000 0.807 90 L CB -0.459 41.602 42.059 0.002 0.000 0.927 90 L HN 0.472 nan 8.230 nan 0.000 0.447 91 T N -3.971 110.577 114.554 -0.010 0.000 2.951 91 T HA -0.113 4.237 4.350 0.000 0.000 0.268 91 T C 1.271 175.965 174.700 -0.009 0.000 1.073 91 T CA 0.390 62.485 62.100 -0.008 0.000 1.134 91 T CB -0.103 68.759 68.868 -0.009 0.000 0.884 91 T HN 0.134 nan 8.240 nan 0.000 0.479 92 Q N 1.948 121.739 119.800 -0.014 0.000 3.026 92 Q HA 0.240 4.580 4.340 0.000 0.000 0.258 92 Q C 1.144 177.135 176.000 -0.015 0.000 1.388 92 Q CA 0.022 55.815 55.803 -0.016 0.000 1.000 92 Q CB 0.034 28.758 28.738 -0.024 0.000 1.634 92 Q HN 0.436 nan 8.270 nan 0.000 0.571 93 T N 0.920 115.470 114.554 -0.008 0.000 2.649 93 T HA -0.279 4.071 4.350 0.000 0.000 0.268 93 T C 1.570 176.267 174.700 -0.004 0.000 1.036 93 T CA 2.094 64.193 62.100 -0.003 0.000 1.157 93 T CB 0.223 69.092 68.868 0.002 0.000 0.861 93 T HN 0.642 nan 8.240 nan 0.000 0.445 94 A N 1.238 124.055 122.820 -0.006 0.000 1.930 94 A HA 0.052 4.372 4.320 0.000 0.000 0.215 94 A C 1.164 178.740 177.584 -0.013 0.000 1.176 94 A CA 0.749 52.783 52.037 -0.005 0.000 0.632 94 A CB 0.099 19.097 19.000 -0.003 0.000 0.819 94 A HN 0.508 nan 8.150 nan 0.000 0.445 95 N N -0.195 118.491 118.700 -0.022 0.000 2.750 95 N HA 0.187 4.927 4.740 0.000 0.000 0.253 95 N C -2.523 172.953 175.510 -0.056 0.000 1.408 95 N CA -0.893 52.135 53.050 -0.038 0.000 0.780 95 N CB 1.460 39.928 38.487 -0.031 0.000 1.191 95 N HN 0.221 nan 8.380 nan 0.000 0.511 96 P HA -0.011 nan 4.420 nan 0.000 0.225 96 P C 0.435 177.653 177.300 -0.136 0.000 1.156 96 P CA 0.644 63.696 63.100 -0.080 0.000 0.787 96 P CB 0.737 32.400 31.700 -0.062 0.000 0.802 97 V N 0.750 120.539 119.914 -0.209 0.000 2.513 97 V HA 0.486 4.606 4.120 0.000 0.000 0.299 97 V C 0.297 176.261 176.094 -0.216 0.000 1.035 97 V CA -0.423 61.676 62.300 -0.333 0.000 0.889 97 V CB 1.566 32.942 31.823 -0.745 0.000 0.988 97 V HN 0.208 nan 8.190 nan 0.000 0.440 98 S N 4.709 120.313 115.700 -0.158 0.000 2.564 98 S HA 0.814 5.284 4.470 0.000 0.000 0.274 98 S C -1.261 173.337 174.600 -0.003 0.000 1.124 98 S CA -0.890 57.272 58.200 -0.063 0.000 0.869 98 S CB 1.660 64.840 63.200 -0.033 0.000 1.105 98 S HN 0.470 nan 8.310 nan 0.000 0.472 99 L N 2.338 123.594 121.223 0.056 0.000 2.331 99 L HA 0.819 5.160 4.340 0.000 0.000 0.275 99 L C -0.009 176.932 176.870 0.117 0.000 1.022 99 L CA -0.648 54.273 54.840 0.135 0.000 0.812 99 L CB 2.079 44.250 42.059 0.188 0.000 1.257 99 L HN 1.013 nan 8.230 nan 0.000 0.435 100 S N 0.867 116.653 115.700 0.142 0.000 2.569 100 S HA 0.849 5.319 4.470 0.000 0.000 0.280 100 S C -0.858 173.828 174.600 0.143 0.000 1.111 100 S CA -0.818 57.446 58.200 0.106 0.000 0.887 100 S CB 2.167 65.395 63.200 0.047 0.000 1.095 100 S HN 0.717 nan 8.310 nan 0.000 0.476 101 A N 1.777 124.662 122.820 0.109 0.000 2.267 101 A HA 0.727 5.047 4.320 0.000 0.000 0.315 101 A C -0.224 177.429 177.584 0.116 0.000 1.297 101 A CA -0.627 51.480 52.037 0.115 0.000 0.865 101 A CB 0.325 19.368 19.000 0.072 0.000 1.165 101 A HN 0.833 nan 8.150 nan 0.000 0.513 102 E N 0.860 121.176 120.200 0.193 0.000 2.263 102 E HA 0.380 4.730 4.350 0.000 0.000 0.264 102 E C 0.692 177.434 176.600 0.238 0.000 0.923 102 E CA -0.241 56.250 56.400 0.151 0.000 0.802 102 E CB 1.534 31.251 29.700 0.029 0.000 1.228 102 E HN 0.669 nan 8.360 nan 0.000 0.417 103 T N -1.783 112.861 114.554 0.151 0.000 3.035 103 T HA 0.185 4.535 4.350 0.000 0.000 0.268 103 T C 0.601 175.409 174.700 0.180 0.000 1.109 103 T CA 0.472 62.673 62.100 0.168 0.000 1.119 103 T CB 0.093 69.008 68.868 0.078 0.000 0.900 103 T HN 0.424 nan 8.240 nan 0.000 0.503 104 A N 0.854 123.678 122.820 0.007 0.000 2.593 104 A HA 0.640 4.960 4.320 0.000 0.000 0.290 104 A C -0.977 176.269 177.584 -0.563 0.000 1.126 104 A CA -0.944 50.841 52.037 -0.421 0.000 0.695 104 A CB 0.900 19.771 19.000 -0.214 0.000 1.290 104 A HN 0.124 nan 8.150 nan 0.000 0.414 105 N N 1.498 119.702 118.700 -0.828 0.000 2.415 105 N HA 0.076 4.816 4.740 0.000 0.000 0.250 105 N C -0.735 174.765 175.510 -0.017 0.000 1.127 105 N CA -0.010 52.844 53.050 -0.325 0.000 0.945 105 N CB 0.028 38.333 38.487 -0.303 0.000 1.196 105 N HN 0.487 nan 8.380 nan 0.000 0.499 106 N N 1.481 120.350 118.700 0.281 0.000 2.320 106 N HA 0.034 4.774 4.740 0.000 0.000 0.237 106 N C -0.581 175.017 175.510 0.146 0.000 1.129 106 N CA -0.085 53.024 53.050 0.097 0.000 0.854 106 N CB 0.237 38.661 38.487 -0.106 0.000 1.083 106 N HN 0.292 nan 8.380 nan 0.000 0.504 107 S N 1.867 117.684 115.700 0.195 0.000 2.544 107 S HA -0.018 4.452 4.470 0.000 0.000 0.290 107 S C 1.401 176.054 174.600 0.089 0.000 1.276 107 S CA -0.263 58.030 58.200 0.155 0.000 1.075 107 S CB 0.375 63.641 63.200 0.111 0.000 0.849 107 S HN 0.528 nan 8.310 nan 0.000 0.494 108 N N 1.883 120.631 118.700 0.080 0.000 2.250 108 N HA 0.140 4.880 4.740 0.000 0.000 0.190 108 N C 0.997 176.531 175.510 0.040 0.000 1.116 108 N CA 0.452 53.528 53.050 0.043 0.000 0.881 108 N CB -0.390 38.108 38.487 0.019 0.000 1.006 108 N HN 0.768 nan 8.380 nan 0.000 0.491 109 G N 0.259 109.103 108.800 0.074 0.000 2.258 109 G HA2 -0.268 3.692 3.960 0.000 0.000 0.274 109 G HA3 -0.268 3.692 3.960 0.000 0.000 0.274 109 G C -0.257 174.638 174.900 -0.008 0.000 1.021 109 G CA 0.474 45.633 45.100 0.098 0.000 0.798 109 G HN 0.324 nan 8.290 nan 0.000 0.507 110 V N 0.947 120.814 119.914 -0.078 0.000 2.529 110 V HA 0.143 4.263 4.120 0.000 0.000 0.292 110 V C 0.876 176.649 176.094 -0.535 0.000 1.028 110 V CA 0.054 62.234 62.300 -0.200 0.000 1.074 110 V CB 1.430 33.185 31.823 -0.114 0.000 0.958 110 V HN 0.415 nan 8.190 nan 0.000 0.481 111 D N 5.158 125.173 120.400 -0.642 0.000 2.455 111 D HA 0.078 4.718 4.640 0.000 0.000 0.234 111 D C 1.172 177.174 176.300 -0.496 0.000 1.224 111 D CA -0.231 53.164 54.000 -1.007 0.000 0.999 111 D CB 0.474 40.983 40.800 -0.485 0.000 1.072 111 D HN 0.602 nan 8.370 nan 0.000 0.514 112 I N 0.329 120.647 120.570 -0.420 0.000 2.928 112 I HA -0.030 4.140 4.170 0.000 0.000 0.266 112 I C 1.107 177.218 176.117 -0.010 0.000 1.234 112 I CA 0.293 61.525 61.300 -0.113 0.000 1.483 112 I CB -0.059 37.927 38.000 -0.023 0.000 1.097 112 I HN 0.016 nan 8.210 nan 0.000 0.455 113 N N 1.410 120.144 118.700 0.056 0.000 2.424 113 N HA -0.001 4.739 4.740 0.000 0.000 0.178 113 N C 1.049 176.588 175.510 0.049 0.000 1.060 113 N CA 0.587 53.693 53.050 0.094 0.000 0.901 113 N CB -0.102 38.489 38.487 0.173 0.000 0.979 113 N HN 0.529 nan 8.380 nan 0.000 0.451 114 N N -0.465 118.248 118.700 0.022 0.000 2.397 114 N HA 0.117 4.857 4.740 0.000 0.000 0.190 114 N C 0.839 176.345 175.510 -0.007 0.000 1.099 114 N CA 0.331 53.390 53.050 0.015 0.000 0.876 114 N CB 1.562 40.066 38.487 0.027 0.000 1.143 114 N HN 0.094 nan 8.380 nan 0.000 0.468 115 G N 0.010 108.787 108.800 -0.037 0.000 2.921 115 G HA2 0.457 4.417 3.960 0.000 0.000 0.291 115 G HA3 0.457 4.417 3.960 0.000 0.000 0.291 115 G C -0.793 174.081 174.900 -0.044 0.000 1.370 115 G CA -0.279 44.798 45.100 -0.037 0.000 0.847 115 G HN 0.099 nan 8.290 nan 0.000 0.532 116 S N -1.656 114.022 115.700 -0.037 0.000 2.669 116 S HA 0.847 5.317 4.470 0.000 0.000 0.270 116 S C 0.446 175.018 174.600 -0.046 0.000 1.225 116 S CA 0.368 58.548 58.200 -0.034 0.000 0.991 116 S CB 1.259 64.445 63.200 -0.022 0.000 0.987 116 S HN 2.590 nan 8.310 nan 0.000 0.552 117 G N -0.889 107.888 108.800 -0.039 0.000 2.440 117 G HA2 0.180 4.140 3.960 0.000 0.000 0.684 117 G HA3 0.180 4.140 3.960 0.000 0.000 0.684 117 G C -1.339 173.537 174.900 -0.039 0.000 1.309 117 G CA -0.538 44.537 45.100 -0.042 0.000 0.931 117 G HN 1.316 nan 8.290 nan 0.000 0.612 118 V N 0.914 120.808 119.914 -0.033 0.000 2.407 118 V HA 0.581 4.701 4.120 0.000 0.000 0.278 118 V C 0.540 176.624 176.094 -0.017 0.000 1.037 118 V CA -0.601 61.685 62.300 -0.023 0.000 0.900 118 V CB 1.286 33.097 31.823 -0.021 0.000 0.983 118 V HN 0.991 nan 8.190 nan 0.000 0.459 119 L N 6.621 127.843 121.223 -0.001 0.000 2.290 119 L HA 0.464 4.804 4.340 0.000 0.000 0.284 119 L C -0.075 176.835 176.870 0.067 0.000 1.078 119 L CA 0.285 55.144 54.840 0.031 0.000 0.815 119 L CB 0.463 42.561 42.059 0.066 0.000 1.162 119 L HN 0.571 nan 8.230 nan 0.000 0.435 120 K N 4.838 125.292 120.400 0.090 0.000 2.358 120 K HA 0.666 4.986 4.320 0.000 0.000 0.260 120 K C -1.611 175.118 176.600 0.215 0.000 0.956 120 K CA -0.735 55.640 56.287 0.145 0.000 0.834 120 K CB 2.489 35.044 32.500 0.093 0.000 1.102 120 K HN 0.447 nan 8.250 nan 0.000 0.431 121 V N 3.699 123.774 119.914 0.268 0.000 2.612 121 V HA 0.202 4.322 4.120 0.000 0.000 0.301 121 V C -0.994 175.205 176.094 0.175 0.000 1.059 121 V CA -0.816 61.617 62.300 0.221 0.000 0.886 121 V CB 1.453 33.390 31.823 0.190 0.000 1.007 121 V HN 1.047 nan 8.190 nan 0.000 0.426 122 C N 7.123 126.399 119.300 -0.040 0.000 2.585 122 C HA 0.531 4.991 4.460 0.000 0.000 0.406 122 C C 1.136 176.112 174.990 -0.023 0.000 1.312 122 C CA 0.204 59.027 59.018 -0.326 0.000 1.924 122 C CB -0.526 26.925 27.740 -0.482 0.000 2.578 122 C HN 0.977 nan 8.230 nan 0.000 0.580 123 F N 1.701 121.587 119.950 -0.106 0.000 2.834 123 F HA 0.534 5.061 4.527 0.000 0.000 0.332 123 F C -0.031 175.745 175.800 -0.040 0.000 1.056 123 F CA -0.349 57.614 58.000 -0.062 0.000 1.178 123 F CB -0.012 38.946 39.000 -0.070 0.000 1.037 123 F HN 0.349 nan 8.300 nan 0.000 0.580 124 D N 0.859 120.956 120.400 -0.505 0.000 2.756 124 D HA 0.535 5.175 4.640 0.000 0.000 0.226 124 D C -1.181 174.953 176.300 -0.275 0.000 1.186 124 D CA -0.236 53.578 54.000 -0.308 0.000 0.845 124 D CB 3.018 43.626 40.800 -0.320 0.000 1.610 124 D HN 0.094 nan 8.370 nan 0.000 0.465 125 I N 1.735 122.180 120.570 -0.208 0.000 2.411 125 I HA 0.336 4.507 4.170 0.000 0.000 0.284 125 I C -0.660 175.319 176.117 -0.230 0.000 1.012 125 I CA -0.864 60.251 61.300 -0.308 0.000 1.119 125 I CB 1.849 39.650 38.000 -0.333 0.000 1.261 125 I HN -0.054 nan 8.210 nan 0.000 0.448 126 V N 4.927 124.704 119.914 -0.229 0.000 2.357 126 V HA 0.354 4.474 4.120 0.000 0.000 0.284 126 V C 0.207 176.212 176.094 -0.149 0.000 1.018 126 V CA -0.427 61.782 62.300 -0.151 0.000 0.841 126 V CB 1.571 33.328 31.823 -0.109 0.000 0.991 126 V HN 0.685 nan 8.190 nan 0.000 0.437 127 T N 3.996 118.477 114.554 -0.121 0.000 2.837 127 T HA 0.576 4.926 4.350 0.000 0.000 0.285 127 T C 0.366 175.026 174.700 -0.067 0.000 0.984 127 T CA -0.343 61.699 62.100 -0.096 0.000 1.049 127 T CB 1.306 70.122 68.868 -0.086 0.000 0.947 127 T HN 0.889 nan 8.240 nan 0.000 0.472 128 T N -0.496 114.027 114.554 -0.052 0.000 2.942 128 T HA 0.781 5.131 4.350 0.000 0.000 0.289 128 T C 0.368 175.051 174.700 -0.028 0.000 1.044 128 T CA -0.850 61.227 62.100 -0.038 0.000 1.023 128 T CB 1.641 70.490 68.868 -0.032 0.000 1.123 128 T HN 0.569 nan 8.240 nan 0.000 0.512 129 S N -0.164 115.522 115.700 -0.023 0.000 2.667 129 S HA 0.653 5.123 4.470 0.000 0.000 0.292 129 S C 1.616 176.208 174.600 -0.013 0.000 1.108 129 S CA -0.285 57.905 58.200 -0.017 0.000 0.992 129 S CB 0.395 63.586 63.200 -0.016 0.000 1.269 129 S HN 1.144 nan 8.310 nan 0.000 0.528 130 G N -0.243 108.551 108.800 -0.010 0.000 2.572 130 G HA2 0.098 4.059 3.960 0.000 0.000 0.216 130 G HA3 0.098 4.059 3.960 0.000 0.000 0.216 130 G C 1.163 176.058 174.900 -0.008 0.000 1.133 130 G CA 1.045 46.141 45.100 -0.008 0.000 0.791 130 G HN 0.932 nan 8.290 nan 0.000 0.538 131 T N -3.880 110.667 114.554 -0.011 0.000 2.978 131 T HA 0.524 4.874 4.350 0.000 0.000 0.248 131 T C 0.986 175.677 174.700 -0.014 0.000 1.018 131 T CA 0.963 63.056 62.100 -0.011 0.000 1.026 131 T CB 1.079 69.941 68.868 -0.010 0.000 1.032 131 T HN 0.611 nan 8.240 nan 0.000 0.485 132 G N 0.585 109.374 108.800 -0.018 0.000 2.490 132 G HA2 0.478 4.438 3.960 0.000 0.000 0.308 132 G HA3 0.478 4.438 3.960 0.000 0.000 0.308 132 G C -1.733 173.149 174.900 -0.030 0.000 1.286 132 G CA -0.428 44.658 45.100 -0.024 0.000 0.825 132 G HN 0.230 nan 8.290 nan 0.000 0.479 133 V N 1.324 121.216 119.914 -0.037 0.000 2.508 133 V HA 0.350 4.470 4.120 0.000 0.000 0.281 133 V C 1.700 177.770 176.094 -0.040 0.000 1.041 133 V CA 0.928 63.201 62.300 -0.045 0.000 1.016 133 V CB 0.814 32.603 31.823 -0.057 0.000 0.984 133 V HN 1.112 nan 8.190 nan 0.000 0.478 134 T N 0.035 114.564 114.554 -0.041 0.000 3.042 134 T HA 0.179 4.529 4.350 0.000 0.000 0.245 134 T C 0.631 175.308 174.700 -0.039 0.000 1.029 134 T CA 0.537 62.616 62.100 -0.035 0.000 1.120 134 T CB 0.306 69.155 68.868 -0.031 0.000 0.917 134 T HN 0.834 nan 8.240 nan 0.000 0.467 135 S N -0.164 115.507 115.700 -0.048 0.000 2.565 135 S HA 0.628 5.099 4.470 0.000 0.000 0.269 135 S C -1.366 173.196 174.600 -0.063 0.000 1.153 135 S CA -0.804 57.366 58.200 -0.050 0.000 0.835 135 S CB 1.939 65.112 63.200 -0.045 0.000 1.122 135 S HN 0.217 nan 8.310 nan 0.000 0.462 136 T N 1.650 116.169 114.554 -0.058 0.000 2.881 136 T HA 0.638 4.988 4.350 0.000 0.000 0.290 136 T C -1.235 173.435 174.700 -0.051 0.000 1.000 136 T CA -0.729 61.334 62.100 -0.062 0.000 0.978 136 T CB 1.608 70.444 68.868 -0.053 0.000 0.997 136 T HN 0.752 nan 8.240 nan 0.000 0.443 137 K N 3.764 124.127 120.400 -0.061 0.000 2.507 137 K HA 0.515 4.835 4.320 0.000 0.000 0.252 137 K C -2.805 173.773 176.600 -0.037 0.000 0.943 137 K CA -2.248 54.011 56.287 -0.045 0.000 0.808 137 K CB 1.805 34.275 32.500 -0.051 0.000 1.142 137 K HN 0.257 nan 8.250 nan 0.000 0.426 138 P HA 0.163 nan 4.420 nan 0.000 0.276 138 P C -0.248 177.058 177.300 0.009 0.000 1.244 138 P CA -0.573 62.535 63.100 0.013 0.000 0.801 138 P CB 0.778 32.495 31.700 0.029 0.000 1.006 139 I N 1.443 122.029 120.570 0.026 0.000 2.575 139 I HA 0.061 4.231 4.170 0.000 0.000 0.285 139 I C 0.756 176.890 176.117 0.028 0.000 1.085 139 I CA -0.531 60.787 61.300 0.030 0.000 1.403 139 I CB 0.868 38.893 38.000 0.041 0.000 1.409 139 I HN 0.085 nan 8.210 nan 0.000 0.557 140 V N 6.774 126.700 119.914 0.020 0.000 2.673 140 V HA -0.055 4.065 4.120 0.000 0.000 0.303 140 V C 0.565 176.664 176.094 0.009 0.000 1.046 140 V CA -0.218 62.089 62.300 0.010 0.000 1.126 140 V CB 0.115 31.943 31.823 0.009 0.000 0.934 140 V HN 0.678 nan 8.190 nan 0.000 0.487 141 Q N 2.852 122.651 119.800 -0.003 0.000 2.390 141 Q HA 0.295 4.636 4.340 0.000 0.000 0.249 141 Q C -0.213 175.780 176.000 -0.011 0.000 0.996 141 Q CA -0.238 55.559 55.803 -0.010 0.000 0.899 141 Q CB 0.972 29.694 28.738 -0.027 0.000 1.216 141 Q HN 0.786 nan 8.270 nan 0.000 0.465 142 T N 1.654 116.205 114.554 -0.006 0.000 2.780 142 T HA 0.264 4.614 4.350 0.000 0.000 0.294 142 T C 0.006 174.698 174.700 -0.012 0.000 0.949 142 T CA -0.331 61.765 62.100 -0.006 0.000 1.074 142 T CB 0.766 69.635 68.868 0.001 0.000 0.910 142 T HN 0.297 nan 8.240 nan 0.000 0.501 143 S N 2.779 118.471 115.700 -0.012 0.000 2.566 143 S HA 0.405 4.875 4.470 0.000 0.000 0.324 143 S C 0.055 174.649 174.600 -0.011 0.000 1.081 143 S CA -0.824 57.367 58.200 -0.015 0.000 1.105 143 S CB 1.009 64.200 63.200 -0.015 0.000 0.981 143 S HN 0.673 nan 8.310 nan 0.000 0.464 144 T N 4.975 119.521 114.554 -0.012 0.000 2.753 144 T HA 0.544 4.894 4.350 0.000 0.000 0.297 144 T C -0.271 174.423 174.700 -0.009 0.000 0.981 144 T CA -0.345 61.750 62.100 -0.009 0.000 0.956 144 T CB -0.034 68.829 68.868 -0.008 0.000 0.936 144 T HN 0.371 nan 8.240 nan 0.000 0.463 145 L N 2.207 123.426 121.223 -0.007 0.000 2.354 145 L HA 0.519 4.859 4.340 0.000 0.000 0.264 145 L C 1.041 177.909 176.870 -0.004 0.000 1.008 145 L CA -0.984 53.852 54.840 -0.006 0.000 0.819 145 L CB 1.891 43.945 42.059 -0.007 0.000 1.339 145 L HN 0.394 nan 8.230 nan 0.000 0.420 146 D N -0.090 120.308 120.400 -0.004 0.000 2.197 146 D HA 0.001 4.641 4.640 0.000 0.000 0.212 146 D C 0.236 176.534 176.300 -0.003 0.000 0.963 146 D CA 0.945 54.944 54.000 -0.002 0.000 0.864 146 D CB 0.726 41.526 40.800 -0.001 0.000 1.009 146 D HN 0.343 nan 8.370 nan 0.000 0.479 147 S N -0.908 114.790 115.700 -0.004 0.000 2.543 147 S HA 0.594 5.064 4.470 0.000 0.000 0.271 147 S C -1.416 173.181 174.600 -0.006 0.000 1.148 147 S CA -0.768 57.429 58.200 -0.005 0.000 0.914 147 S CB 0.570 63.767 63.200 -0.005 0.000 1.096 147 S HN 0.092 nan 8.310 nan 0.000 0.471 148 I N 3.132 123.697 120.570 -0.008 0.000 2.436 148 I HA 0.423 4.593 4.170 0.000 0.000 0.289 148 I C -0.212 175.900 176.117 -0.010 0.000 1.010 148 I CA -0.604 60.691 61.300 -0.009 0.000 1.098 148 I CB 2.143 40.137 38.000 -0.009 0.000 1.266 148 I HN 0.560 nan 8.210 nan 0.000 0.434 149 S N 6.310 122.005 115.700 -0.009 0.000 2.461 149 S HA 0.632 5.102 4.470 0.000 0.000 0.322 149 S C -0.949 173.645 174.600 -0.010 0.000 1.063 149 S CA -0.447 57.747 58.200 -0.010 0.000 1.120 149 S CB 0.902 64.097 63.200 -0.009 0.000 0.968 149 S HN 0.442 nan 8.310 nan 0.000 0.467 150 V N 5.281 125.188 119.914 -0.011 0.000 2.962 150 V HA 0.547 4.667 4.120 0.000 0.000 0.313 150 V C -0.043 176.044 176.094 -0.012 0.000 1.099 150 V CA -0.726 61.568 62.300 -0.011 0.000 0.971 150 V CB 2.277 34.094 31.823 -0.011 0.000 1.028 150 V HN 0.950 nan 8.190 nan 0.000 0.430 151 N N 1.823 120.517 118.700 -0.011 0.000 2.240 151 N HA 0.153 4.893 4.740 0.000 0.000 0.187 151 N C -0.255 175.248 175.510 -0.012 0.000 1.042 151 N CA 0.798 53.841 53.050 -0.011 0.000 0.861 151 N CB 0.222 38.703 38.487 -0.010 0.000 1.026 151 N HN 0.718 nan 8.380 nan 0.000 0.441 152 D N -0.082 120.311 120.400 -0.011 0.000 2.601 152 D HA 0.352 4.992 4.640 0.000 0.000 0.230 152 D C -0.733 175.561 176.300 -0.010 0.000 1.106 152 D CA -0.303 53.691 54.000 -0.010 0.000 0.873 152 D CB 2.988 43.782 40.800 -0.009 0.000 1.515 152 D HN -0.047 nan 8.370 nan 0.000 0.468 153 M N 0.718 120.312 119.600 -0.010 0.000 2.378 153 M HA 0.299 4.779 4.480 0.000 0.000 0.289 153 M C -1.815 174.480 176.300 -0.008 0.000 1.136 153 M CA -0.263 55.031 55.300 -0.009 0.000 0.917 153 M CB 2.386 34.980 32.600 -0.010 0.000 1.669 153 M HN 0.145 nan 8.290 nan 0.000 0.461 154 T N 3.680 118.230 114.554 -0.008 0.000 2.815 154 T HA 0.535 4.885 4.350 0.000 0.000 0.289 154 T C -0.909 173.786 174.700 -0.008 0.000 1.000 154 T CA -0.497 61.599 62.100 -0.007 0.000 0.958 154 T CB 1.223 70.087 68.868 -0.007 0.000 0.944 154 T HN 0.447 nan 8.240 nan 0.000 0.442 155 V N 3.636 123.546 119.914 -0.007 0.000 2.370 155 V HA 0.299 4.419 4.120 0.000 0.000 0.279 155 V C 1.327 177.418 176.094 -0.006 0.000 1.029 155 V CA -0.386 61.910 62.300 -0.006 0.000 0.870 155 V CB 1.471 33.291 31.823 -0.006 0.000 0.984 155 V HN 1.066 nan 8.190 nan 0.000 0.451 156 S N 3.019 118.715 115.700 -0.006 0.000 2.470 156 S HA 0.129 4.599 4.470 0.000 0.000 0.222 156 S C 1.274 175.871 174.600 -0.005 0.000 1.024 156 S CA 0.478 58.675 58.200 -0.006 0.000 0.931 156 S CB 0.308 63.503 63.200 -0.008 0.000 0.791 156 S HN 0.803 nan 8.310 nan 0.000 0.513 157 G N 0.930 109.727 108.800 -0.005 0.000 2.992 157 G HA2 0.602 4.562 3.960 0.000 0.000 0.201 157 G HA3 0.602 4.562 3.960 0.000 0.000 0.201 157 G C -0.486 174.413 174.900 -0.002 0.000 2.057 157 G CA -0.119 44.979 45.100 -0.003 0.000 0.800 157 G HN 0.470 nan 8.290 nan 0.000 0.700 158 S N -0.841 114.858 115.700 -0.002 0.000 2.533 158 S HA 0.456 4.926 4.470 0.000 0.000 0.271 158 S C -1.057 173.542 174.600 -0.001 0.000 1.143 158 S CA -0.433 57.767 58.200 -0.001 0.000 0.891 158 S CB 1.770 64.971 63.200 0.001 0.000 1.105 158 S HN 0.396 nan 8.310 nan 0.000 0.468 159 I N 2.214 122.784 120.570 -0.001 0.000 2.342 159 I HA 0.282 4.452 4.170 0.000 0.000 0.291 159 I C -0.257 175.860 176.117 -0.001 0.000 1.010 159 I CA -0.340 60.959 61.300 -0.002 0.000 1.308 159 I CB 0.931 38.929 38.000 -0.003 0.000 1.400 159 I HN 0.557 nan 8.210 nan 0.000 0.488 160 D N 6.757 127.157 120.400 -0.000 0.000 2.359 160 D HA 0.416 5.056 4.640 0.000 0.000 0.230 160 D C -0.549 175.750 176.300 -0.001 0.000 1.118 160 D CA -0.394 53.606 54.000 0.001 0.000 0.844 160 D CB 1.099 41.900 40.800 0.003 0.000 1.059 160 D HN 0.305 nan 8.370 nan 0.000 0.493 161 V N 1.821 121.734 119.914 -0.002 0.000 2.850 161 V HA 0.775 4.895 4.120 0.000 0.000 0.315 161 V C -2.376 173.715 176.094 -0.005 0.000 1.064 161 V CA -2.104 60.193 62.300 -0.005 0.000 0.979 161 V CB 1.087 32.906 31.823 -0.008 0.000 1.039 161 V HN 0.420 nan 8.190 nan 0.000 0.452 162 P HA 0.374 nan 4.420 nan 0.000 0.268 162 P C -0.912 176.382 177.300 -0.011 0.000 1.205 162 P CA -0.002 63.093 63.100 -0.008 0.000 0.771 162 P CB 0.771 32.463 31.700 -0.014 0.000 0.858 163 V N 3.645 123.560 119.914 0.002 0.000 2.588 163 V HA 0.362 4.482 4.120 0.000 0.000 0.304 163 V C -0.126 175.990 176.094 0.036 0.000 1.042 163 V CA -0.528 61.780 62.300 0.013 0.000 0.877 163 V CB 1.625 33.462 31.823 0.023 0.000 0.996 163 V HN 0.474 nan 8.190 nan 0.000 0.425 164 Q N 2.087 121.921 119.800 0.057 0.000 2.353 164 Q HA 0.690 5.030 4.340 0.000 0.000 0.268 164 Q C -0.625 175.578 176.000 0.338 0.000 1.045 164 Q CA -0.608 55.289 55.803 0.157 0.000 0.811 164 Q CB 2.911 31.698 28.738 0.080 0.000 1.305 164 Q HN 0.946 nan 8.270 nan 0.000 0.447 165 T N -0.522 114.217 114.554 0.309 0.000 2.887 165 T HA 0.789 5.139 4.350 0.000 0.000 0.288 165 T C -1.009 173.717 174.700 0.043 0.000 1.021 165 T CA -0.824 61.398 62.100 0.204 0.000 1.000 165 T CB 1.523 70.447 68.868 0.095 0.000 1.034 165 T HN 0.391 nan 8.240 nan 0.000 0.467 166 L N 1.217 122.307 121.223 -0.222 0.000 2.526 166 L HA 0.660 5.000 4.340 0.000 0.000 0.263 166 L C -0.943 175.791 176.870 -0.227 0.000 0.943 166 L CA -0.142 54.476 54.840 -0.370 0.000 0.859 166 L CB 2.488 43.962 42.059 -0.975 0.000 1.313 166 L HN 0.929 nan 8.230 nan 0.000 0.406 167 T N 4.092 118.577 114.554 -0.116 0.000 2.771 167 T HA 0.675 5.025 4.350 0.000 0.000 0.281 167 T C -0.779 173.904 174.700 -0.028 0.000 0.982 167 T CA -0.362 61.712 62.100 -0.043 0.000 0.978 167 T CB 1.355 70.216 68.868 -0.012 0.000 0.930 167 T HN 0.359 nan 8.240 nan 0.000 0.447 168 V N 3.807 123.726 119.914 0.008 0.000 2.409 168 V HA 0.333 4.453 4.120 0.000 0.000 0.291 168 V C 0.044 176.185 176.094 0.078 0.000 1.020 168 V CA -0.891 61.433 62.300 0.040 0.000 0.848 168 V CB 1.723 33.576 31.823 0.049 0.000 0.990 168 V HN 0.754 nan 8.190 nan 0.000 0.430 169 E N 3.526 123.769 120.200 0.071 0.000 1.932 169 E HA 0.310 4.660 4.350 0.000 0.000 0.259 169 E C 1.131 177.785 176.600 0.090 0.000 1.099 169 E CA -0.087 56.358 56.400 0.075 0.000 0.970 169 E CB 1.307 31.039 29.700 0.052 0.000 1.143 169 E HN 0.786 nan 8.360 nan 0.000 0.441 170 A N 2.396 125.281 122.820 0.108 0.000 2.024 170 A HA 0.105 4.425 4.320 0.000 0.000 0.220 170 A C 1.165 178.809 177.584 0.100 0.000 1.164 170 A CA 1.250 53.360 52.037 0.122 0.000 0.643 170 A CB -0.256 18.829 19.000 0.142 0.000 0.806 170 A HN 0.680 nan 8.150 nan 0.000 0.451 171 G N -2.126 106.711 108.800 0.062 0.000 2.570 171 G HA2 0.077 4.038 3.960 0.000 0.000 0.686 171 G HA3 0.077 4.038 3.960 0.000 0.000 0.686 171 G C -0.071 174.809 174.900 -0.032 0.000 1.257 171 G CA -0.194 44.921 45.100 0.026 0.000 0.846 171 G HN 0.804 nan 8.290 nan 0.000 0.627 172 N N -0.840 117.818 118.700 -0.070 0.000 2.753 172 N HA -0.233 4.507 4.740 0.000 0.000 0.251 172 N C 1.662 177.090 175.510 -0.137 0.000 1.097 172 N CA 2.721 55.686 53.050 -0.143 0.000 0.786 172 N CB -1.098 37.242 38.487 -0.246 0.000 1.137 172 N HN 2.681 nan 8.380 nan 0.000 0.566 173 G N -0.562 108.195 108.800 -0.071 0.000 2.195 173 G HA2 -0.308 3.652 3.960 0.000 0.000 0.246 173 G HA3 -0.308 3.652 3.960 0.000 0.000 0.246 173 G C -0.061 174.835 174.900 -0.006 0.000 0.984 173 G CA 0.337 45.413 45.100 -0.041 0.000 0.633 173 G HN 0.413 nan 8.290 nan 0.000 0.525 174 L N 1.295 122.511 121.223 -0.011 0.000 2.367 174 L HA 0.695 5.035 4.340 0.000 0.000 0.275 174 L C 0.255 177.203 176.870 0.129 0.000 1.129 174 L CA -0.018 54.856 54.840 0.056 0.000 0.839 174 L CB 1.298 43.385 42.059 0.046 0.000 1.133 174 L HN 0.361 nan 8.230 nan 0.000 0.453 175 Q N 4.896 124.819 119.800 0.205 0.000 2.353 175 Q HA 0.580 4.920 4.340 0.000 0.000 0.268 175 Q C -1.916 174.265 176.000 0.301 0.000 1.045 175 Q CA -0.740 55.198 55.803 0.226 0.000 0.811 175 Q CB 1.571 30.442 28.738 0.223 0.000 1.305 175 Q HN 0.722 nan 8.270 nan 0.000 0.447 176 L N 2.698 124.056 121.223 0.226 0.000 2.341 176 L HA 0.489 4.830 4.340 0.000 0.000 0.278 176 L C -0.502 176.440 176.870 0.120 0.000 1.005 176 L CA -0.872 54.071 54.840 0.172 0.000 0.818 176 L CB 1.917 44.052 42.059 0.127 0.000 1.259 176 L HN 0.535 nan 8.230 nan 0.000 0.418 177 Q N 4.063 123.936 119.800 0.121 0.000 2.381 177 Q HA 0.450 4.790 4.340 0.000 0.000 0.263 177 Q C -1.597 174.418 176.000 0.024 0.000 1.030 177 Q CA -0.727 55.133 55.803 0.095 0.000 0.772 177 Q CB 1.617 30.483 28.738 0.213 0.000 1.232 177 Q HN 0.523 nan 8.270 nan 0.000 0.476 178 L N 2.577 123.777 121.223 -0.038 0.000 2.295 178 L HA 0.535 4.875 4.340 0.000 0.000 0.285 178 L C 0.185 177.116 176.870 0.101 0.000 1.035 178 L CA -0.141 54.697 54.840 -0.002 0.000 0.806 178 L CB 1.884 43.901 42.059 -0.071 0.000 1.214 178 L HN 0.377 nan 8.230 nan 0.000 0.426 179 T N 2.719 117.361 114.554 0.146 0.000 2.815 179 T HA 0.368 4.718 4.350 0.000 0.000 0.289 179 T C -0.519 174.259 174.700 0.130 0.000 1.000 179 T CA -0.729 61.468 62.100 0.161 0.000 0.958 179 T CB 1.130 70.041 68.868 0.071 0.000 0.944 179 T HN 0.418 nan 8.240 nan 0.000 0.442 180 K N 3.323 123.808 120.400 0.141 0.000 2.274 180 K HA 0.483 4.803 4.320 0.000 0.000 0.262 180 K C -0.835 175.723 176.600 -0.071 0.000 0.961 180 K CA -0.752 55.491 56.287 -0.074 0.000 0.833 180 K CB 0.767 33.028 32.500 -0.399 0.000 1.102 180 K HN 0.423 nan 8.250 nan 0.000 0.436 181 K N 2.886 123.245 120.400 -0.068 0.000 2.324 181 K HA 0.169 4.489 4.320 0.000 0.000 0.253 181 K C -0.253 176.323 176.600 -0.041 0.000 0.932 181 K CA -0.859 55.404 56.287 -0.041 0.000 0.799 181 K CB 1.433 33.922 32.500 -0.020 0.000 1.154 181 K HN 0.806 nan 8.250 nan 0.000 0.425 182 N N 1.739 120.418 118.700 -0.036 0.000 2.753 182 N HA -0.271 4.469 4.740 0.000 0.000 0.251 182 N C -0.276 175.206 175.510 -0.047 0.000 1.097 182 N CA 1.379 54.410 53.050 -0.032 0.000 0.786 182 N CB -1.158 37.319 38.487 -0.017 0.000 1.137 182 N HN 0.970 nan 8.380 nan 0.000 0.566 183 N N -1.854 116.799 118.700 -0.079 0.000 2.753 183 N HA -0.240 4.500 4.740 0.000 0.000 0.251 183 N C 0.034 175.494 175.510 -0.084 0.000 1.097 183 N CA 1.864 54.849 53.050 -0.108 0.000 0.786 183 N CB -1.034 37.405 38.487 -0.080 0.000 1.137 183 N HN 0.754 nan 8.380 nan 0.000 0.566 184 D N -1.451 118.918 120.400 -0.052 0.000 3.081 184 D HA 0.186 4.827 4.640 0.000 0.000 0.243 184 D C -0.227 176.104 176.300 0.051 0.000 1.388 184 D CA -0.014 53.995 54.000 0.015 0.000 1.245 184 D CB -0.083 40.734 40.800 0.029 0.000 1.319 184 D HN 0.134 nan 8.370 nan 0.000 0.377 185 L N 2.547 123.801 121.223 0.053 0.000 2.361 185 L HA 0.466 4.807 4.340 0.000 0.000 0.278 185 L C -1.049 175.711 176.870 -0.183 0.000 1.113 185 L CA -0.156 54.674 54.840 -0.016 0.000 0.849 185 L CB 1.120 43.202 42.059 0.037 0.000 1.155 185 L HN -0.076 nan 8.230 nan 0.000 0.452 186 V N 6.888 126.567 119.914 -0.393 0.000 2.495 186 V HA 0.482 4.602 4.120 0.000 0.000 0.298 186 V C 0.026 175.894 176.094 -0.377 0.000 1.031 186 V CA -0.546 61.480 62.300 -0.455 0.000 0.871 186 V CB 1.711 33.021 31.823 -0.856 0.000 0.988 186 V HN 0.591 nan 8.190 nan 0.000 0.432 187 I N 4.498 124.956 120.570 -0.187 0.000 2.389 187 I HA 0.435 4.605 4.170 0.000 0.000 0.288 187 I C -0.616 175.441 176.117 -0.100 0.000 0.999 187 I CA -0.750 60.468 61.300 -0.136 0.000 1.129 187 I CB 2.019 39.960 38.000 -0.098 0.000 1.288 187 I HN 0.287 nan 8.210 nan 0.000 0.444 188 V N 7.175 127.009 119.914 -0.132 0.000 2.394 188 V HA 0.419 4.539 4.120 0.000 0.000 0.282 188 V C 0.115 175.990 176.094 -0.365 0.000 1.031 188 V CA -0.596 61.580 62.300 -0.206 0.000 0.881 188 V CB 1.403 33.093 31.823 -0.221 0.000 0.982 188 V HN 0.656 nan 8.190 nan 0.000 0.451 189 R N 4.077 124.408 120.500 -0.282 0.000 2.343 189 R HA 0.537 4.877 4.340 0.000 0.000 0.320 189 R C -1.267 174.800 176.300 -0.389 0.000 0.956 189 R CA -0.394 55.522 56.100 -0.307 0.000 0.836 189 R CB 1.326 31.602 30.300 -0.039 0.000 1.151 189 R HN 0.499 nan 8.270 nan 0.000 0.450 190 F N 3.144 122.917 119.950 -0.296 0.000 2.412 190 F HA 0.408 4.935 4.527 0.000 0.000 0.348 190 F C 0.203 175.653 175.800 -0.583 0.000 1.102 190 F CA 0.020 57.897 58.000 -0.206 0.000 1.196 190 F CB 0.465 39.480 39.000 0.024 0.000 1.144 190 F HN 0.318 nan 8.300 nan 0.000 0.541 191 F N -0.230 119.905 119.950 0.308 0.000 2.726 191 F HA 0.755 5.282 4.527 0.000 0.000 0.324 191 F C 0.618 176.509 175.800 0.152 0.000 1.140 191 F CA -0.690 57.423 58.000 0.189 0.000 0.964 191 F CB 1.112 40.185 39.000 0.122 0.000 1.399 191 F HN 0.722 nan 8.300 nan 0.000 0.491 192 G N 0.573 109.572 108.800 0.331 0.000 2.632 192 G HA2 0.125 4.085 3.960 0.000 0.000 0.224 192 G HA3 0.125 4.085 3.960 0.000 0.000 0.224 192 G C -1.188 173.787 174.900 0.125 0.000 1.341 192 G CA -0.467 44.740 45.100 0.179 0.000 0.880 192 G HN 0.939 nan 8.290 nan 0.000 0.566 193 S N -1.138 114.597 115.700 0.058 0.000 2.614 193 S HA 0.588 5.058 4.470 0.000 0.000 0.275 193 S C -0.159 174.409 174.600 -0.053 0.000 1.161 193 S CA -0.297 57.916 58.200 0.022 0.000 0.969 193 S CB 1.998 65.210 63.200 0.020 0.000 1.059 193 S HN 1.207 nan 8.310 nan 0.000 0.482 194 V N 3.383 123.234 119.914 -0.104 0.000 2.509 194 V HA 0.827 4.947 4.120 0.000 0.000 0.284 194 V C 0.239 176.173 176.094 -0.267 0.000 1.047 194 V CA -0.303 61.846 62.300 -0.252 0.000 0.952 194 V CB 1.307 32.847 31.823 -0.471 0.000 0.988 194 V HN 1.026 nan 8.190 nan 0.000 0.469 195 S N 2.046 117.566 115.700 -0.299 0.000 2.570 195 S HA 0.518 4.988 4.470 0.000 0.000 0.270 195 S C -0.523 173.899 174.600 -0.297 0.000 1.149 195 S CA -0.846 57.193 58.200 -0.268 0.000 0.837 195 S CB 1.177 64.267 63.200 -0.183 0.000 1.124 195 S HN 0.879 nan 8.310 nan 0.000 0.465 196 N N -0.542 117.993 118.700 -0.275 0.000 2.696 196 N HA -0.179 4.561 4.740 0.000 0.000 0.256 196 N C -1.094 174.208 175.510 -0.348 0.000 1.031 196 N CA 0.900 53.786 53.050 -0.272 0.000 0.730 196 N CB -1.379 36.981 38.487 -0.211 0.000 0.894 196 N HN 0.754 nan 8.380 nan 0.000 0.544 197 I N -0.128 120.184 120.570 -0.430 0.000 2.894 197 I HA 0.365 4.535 4.170 0.000 0.000 0.302 197 I C -1.062 174.800 176.117 -0.424 0.000 1.188 197 I CA -0.446 60.548 61.300 -0.510 0.000 1.014 197 I CB 2.042 39.568 38.000 -0.791 0.000 1.242 197 I HN 0.115 nan 8.210 nan 0.000 0.430 198 Q N 4.364 123.951 119.800 -0.354 0.000 2.387 198 Q HA 0.473 4.813 4.340 0.000 0.000 0.273 198 Q C -1.109 175.014 176.000 0.206 0.000 1.089 198 Q CA -1.186 54.525 55.803 -0.153 0.000 0.824 198 Q CB 2.068 30.544 28.738 -0.437 0.000 1.367 198 Q HN 0.524 nan 8.270 nan 0.000 0.443 199 K N -0.199 120.357 120.400 0.259 0.000 2.484 199 K HA 0.239 4.559 4.320 0.000 0.000 0.280 199 K C 0.625 177.151 176.600 -0.125 0.000 1.013 199 K CA 0.687 57.054 56.287 0.134 0.000 1.029 199 K CB 0.067 32.695 32.500 0.214 0.000 0.902 199 K HN 0.834 nan 8.250 nan 0.000 0.481 200 G N 2.221 110.448 108.800 -0.955 0.000 2.199 200 G HA2 -0.252 3.708 3.960 0.000 0.000 0.254 200 G HA3 -0.252 3.708 3.960 0.000 0.000 0.254 200 G C -0.678 173.910 174.900 -0.521 0.000 0.982 200 G CA -0.001 44.400 45.100 -1.164 0.000 0.632 200 G HN 0.684 nan 8.290 nan 0.000 0.529 201 W N 1.149 122.236 121.300 -0.356 0.000 2.316 201 W HA 0.619 5.279 4.660 0.000 0.000 0.321 201 W C 0.628 177.056 176.519 -0.151 0.000 1.203 201 W CA -0.753 56.482 57.345 -0.184 0.000 1.214 201 W CB 0.421 29.809 29.460 -0.120 0.000 1.169 201 W HN 0.249 nan 8.180 nan 0.000 0.561 202 N N 2.643 121.384 118.700 0.067 0.000 2.513 202 N HA 0.096 4.836 4.740 0.000 0.000 0.268 202 N C -0.006 175.577 175.510 0.121 0.000 1.180 202 N CA -0.376 52.701 53.050 0.045 0.000 0.948 202 N CB 0.416 38.931 38.487 0.047 0.000 1.083 202 N HN 0.125 nan 8.380 nan 0.000 0.455 203 M N 2.054 121.706 119.600 0.086 0.000 2.238 203 M HA 0.017 4.497 4.480 0.000 0.000 0.347 203 M C 1.404 177.779 176.300 0.126 0.000 1.173 203 M CA 0.143 55.492 55.300 0.082 0.000 1.147 203 M CB 0.635 33.281 32.600 0.076 0.000 1.547 203 M HN 0.721 nan 8.290 nan 0.000 0.455 204 S N 0.815 116.568 115.700 0.087 0.000 2.603 204 S HA 0.075 4.545 4.470 0.000 0.000 0.229 204 S C 0.910 175.574 174.600 0.107 0.000 0.972 204 S CA 0.321 58.579 58.200 0.097 0.000 0.935 204 S CB -0.392 62.833 63.200 0.041 0.000 0.769 204 S HN 0.840 nan 8.310 nan 0.000 0.536 205 G N 0.727 109.605 108.800 0.129 0.000 2.940 205 G HA2 0.498 4.458 3.960 0.000 0.000 0.164 205 G HA3 0.498 4.458 3.960 0.000 0.000 0.164 205 G C -0.635 174.386 174.900 0.201 0.000 1.326 205 G CA -0.590 44.586 45.100 0.125 0.000 1.020 205 G HN 0.286 nan 8.290 nan 0.000 0.586 206 T N 0.969 115.625 114.554 0.170 0.000 2.916 206 T HA 0.177 4.527 4.350 0.000 0.000 0.303 206 T C -0.670 174.242 174.700 0.352 0.000 1.025 206 T CA 0.186 62.404 62.100 0.196 0.000 1.142 206 T CB 0.516 69.453 68.868 0.115 0.000 0.947 206 T HN 0.258 nan 8.240 nan 0.000 0.544 207 W N 1.930 123.254 121.300 0.039 0.000 2.215 207 W HA 0.419 5.079 4.660 0.000 0.000 0.342 207 W C -0.156 176.394 176.519 0.051 0.000 1.237 207 W CA -1.317 56.058 57.345 0.049 0.000 1.283 207 W CB 0.085 29.573 29.460 0.047 0.000 1.131 207 W HN 0.292 nan 8.180 nan 0.000 0.606 208 V N 3.650 123.712 119.914 0.246 0.000 2.585 208 V HA -0.098 4.022 4.120 0.000 0.000 0.296 208 V C 0.214 176.435 176.094 0.211 0.000 1.035 208 V CA -0.293 62.112 62.300 0.175 0.000 1.084 208 V CB -0.277 31.634 31.823 0.146 0.000 0.953 208 V HN 0.299 nan 8.190 nan 0.000 0.483 209 D N 3.367 123.874 120.400 0.178 0.000 2.472 209 D HA 0.032 4.672 4.640 0.000 0.000 0.237 209 D C 1.213 177.666 176.300 0.256 0.000 1.141 209 D CA 0.081 54.202 54.000 0.203 0.000 0.875 209 D CB 0.431 41.343 40.800 0.188 0.000 1.192 209 D HN 0.473 nan 8.370 nan 0.000 0.450 210 R N 2.559 123.181 120.500 0.203 0.000 2.134 210 R HA -0.181 4.159 4.340 0.000 0.000 0.248 210 R C -0.903 175.503 176.300 0.177 0.000 1.143 210 R CA 1.582 57.786 56.100 0.174 0.000 0.957 210 R CB -0.788 29.589 30.300 0.128 0.000 0.867 210 R HN 0.383 nan 8.270 nan 0.000 0.441 211 P HA -0.102 nan 4.420 nan 0.000 0.228 211 P C 0.208 177.495 177.300 -0.022 0.000 1.151 211 P CA 1.240 64.385 63.100 0.076 0.000 0.770 211 P CB 0.054 31.788 31.700 0.057 0.000 0.786 212 F N -1.480 118.537 119.950 0.112 0.000 2.678 212 F HA 0.200 4.728 4.527 0.000 0.000 0.305 212 F C 1.197 177.127 175.800 0.217 0.000 1.090 212 F CA -0.405 57.688 58.000 0.155 0.000 1.272 212 F CB 0.132 39.221 39.000 0.149 0.000 1.060 212 F HN -0.391 nan 8.300 nan 0.000 0.576 213 R N 2.753 123.428 120.500 0.292 0.000 2.442 213 R HA 0.141 4.481 4.340 0.000 0.000 0.291 213 R C -2.339 174.071 176.300 0.183 0.000 1.069 213 R CA -1.449 54.772 56.100 0.203 0.000 1.022 213 R CB -0.180 30.210 30.300 0.151 0.000 0.976 213 R HN -0.064 nan 8.270 nan 0.000 0.443 214 P HA 0.082 nan 4.420 nan 0.000 0.276 214 P C -0.296 177.053 177.300 0.081 0.000 1.252 214 P CA -0.226 62.956 63.100 0.136 0.000 0.802 214 P CB 1.128 32.830 31.700 0.002 0.000 1.035 215 A N 1.158 124.030 122.820 0.088 0.000 1.968 215 A HA 0.294 4.614 4.320 0.000 0.000 0.217 215 A C 1.187 178.795 177.584 0.040 0.000 1.169 215 A CA 1.539 53.612 52.037 0.060 0.000 0.638 215 A CB -0.797 18.238 19.000 0.059 0.000 0.812 215 A HN 0.744 nan 8.150 nan 0.000 0.446 216 A N -1.381 121.461 122.820 0.036 0.000 2.413 216 A HA 0.582 4.902 4.320 0.000 0.000 0.307 216 A C -0.169 177.406 177.584 -0.014 0.000 1.087 216 A CA -0.322 51.724 52.037 0.015 0.000 0.750 216 A CB 0.818 19.832 19.000 0.023 0.000 1.296 216 A HN 0.897 nan 8.150 nan 0.000 0.423 217 V N 1.882 121.782 119.914 -0.022 0.000 2.644 217 V HA 0.140 4.260 4.120 0.000 0.000 0.305 217 V C -0.590 175.468 176.094 -0.059 0.000 1.053 217 V CA 0.718 62.993 62.300 -0.041 0.000 1.186 217 V CB 0.508 32.323 31.823 -0.014 0.000 0.895 217 V HN 0.769 nan 8.190 nan 0.000 0.490 218 Q N 4.995 124.729 119.800 -0.111 0.000 2.333 218 Q HA 0.431 4.771 4.340 0.000 0.000 0.268 218 Q C -0.605 175.364 176.000 -0.052 0.000 1.007 218 Q CA -0.227 55.499 55.803 -0.129 0.000 0.810 218 Q CB 1.898 30.433 28.738 -0.337 0.000 1.264 218 Q HN 0.782 nan 8.270 nan 0.000 0.452 219 S N 3.401 119.094 115.700 -0.011 0.000 2.430 219 S HA 0.494 4.964 4.470 0.000 0.000 0.289 219 S C 0.053 174.682 174.600 0.047 0.000 1.143 219 S CA -0.508 57.731 58.200 0.065 0.000 1.067 219 S CB 0.276 63.416 63.200 -0.099 0.000 0.964 219 S HN 0.352 nan 8.310 nan 0.000 0.485 220 L N 3.758 125.076 121.223 0.158 0.000 2.298 220 L HA 0.483 4.824 4.340 0.000 0.000 0.284 220 L C -0.402 176.559 176.870 0.151 0.000 1.013 220 L CA -0.974 53.965 54.840 0.166 0.000 0.824 220 L CB 1.328 43.538 42.059 0.252 0.000 1.221 220 L HN 0.294 nan 8.230 nan 0.000 0.418 221 V N 2.401 122.317 119.914 0.004 0.000 2.555 221 V HA 0.542 4.663 4.120 0.000 0.000 0.286 221 V C 0.829 176.756 176.094 -0.279 0.000 1.044 221 V CA -0.087 62.105 62.300 -0.180 0.000 1.026 221 V CB 1.039 32.764 31.823 -0.164 0.000 0.981 221 V HN 0.906 nan 8.190 nan 0.000 0.480 222 G N 2.482 110.700 108.800 -0.970 0.000 2.630 222 G HA2 0.584 4.545 3.960 0.000 0.000 0.296 222 G HA3 0.584 4.545 3.960 0.000 0.000 0.296 222 G C -1.492 172.814 174.900 -0.990 0.000 1.285 222 G CA -0.461 43.868 45.100 -1.285 0.000 0.958 222 G HN 0.747 nan 8.290 nan 0.000 0.479 223 H N -0.019 118.738 119.070 -0.522 0.000 2.679 223 H HA 0.443 4.999 4.556 0.000 0.000 0.360 223 H C -1.193 174.098 175.328 -0.062 0.000 1.105 223 H CA -0.615 55.287 56.048 -0.243 0.000 1.196 223 H CB 1.771 31.472 29.762 -0.102 0.000 1.636 223 H HN 0.197 nan 8.280 nan 0.000 0.531 224 F N 2.615 122.315 119.950 -0.415 0.000 2.438 224 F HA 0.282 4.809 4.527 0.000 0.000 0.360 224 F C 1.071 176.665 175.800 -0.343 0.000 1.118 224 F CA -0.353 57.507 58.000 -0.233 0.000 1.164 224 F CB 0.559 39.487 39.000 -0.121 0.000 1.131 224 F HN 0.538 nan 8.300 nan 0.000 0.527 225 A N 3.082 125.970 122.820 0.113 0.000 2.561 225 A HA 0.389 4.709 4.320 0.000 0.000 0.251 225 A C 1.365 179.022 177.584 0.122 0.000 1.062 225 A CA 0.614 52.740 52.037 0.150 0.000 0.761 225 A CB -0.860 18.234 19.000 0.157 0.000 0.986 225 A HN 1.598 nan 8.150 nan 0.000 0.510 226 G N 2.391 111.283 108.800 0.153 0.000 2.148 226 G HA2 -0.233 3.727 3.960 0.000 0.000 0.254 226 G HA3 -0.233 3.727 3.960 0.000 0.000 0.254 226 G C 0.297 175.260 174.900 0.105 0.000 0.981 226 G CA 0.731 45.903 45.100 0.120 0.000 0.670 226 G HN 0.978 nan 8.290 nan 0.000 0.528 227 R N -1.063 119.502 120.500 0.107 0.000 2.930 227 R HA 0.542 4.883 4.340 0.000 0.000 0.257 227 R C -0.466 175.940 176.300 0.177 0.000 1.107 227 R CA -0.895 55.258 56.100 0.088 0.000 0.999 227 R CB 0.793 31.119 30.300 0.043 0.000 1.209 227 R HN -0.039 nan 8.270 nan 0.000 0.486 228 D N 0.717 121.214 120.400 0.162 0.000 2.363 228 D HA 0.029 4.669 4.640 0.000 0.000 0.214 228 D C -0.109 176.314 176.300 0.205 0.000 1.093 228 D CA 0.457 54.582 54.000 0.208 0.000 0.837 228 D CB 0.512 41.388 40.800 0.127 0.000 0.948 228 D HN 0.501 nan 8.370 nan 0.000 0.507 229 T N -1.467 113.198 114.554 0.185 0.000 2.928 229 T HA 0.655 5.005 4.350 0.000 0.000 0.284 229 T C 0.376 175.255 174.700 0.300 0.000 1.008 229 T CA -0.670 61.583 62.100 0.255 0.000 1.057 229 T CB 2.129 71.157 68.868 0.266 0.000 1.018 229 T HN -0.041 nan 8.240 nan 0.000 0.493 230 S N 0.949 116.813 115.700 0.272 0.000 2.704 230 S HA 0.922 5.392 4.470 0.000 0.000 0.296 230 S C -0.991 173.651 174.600 0.070 0.000 1.138 230 S CA -1.063 57.163 58.200 0.044 0.000 0.875 230 S CB 1.388 64.591 63.200 0.005 0.000 1.151 230 S HN 1.151 nan 8.310 nan 0.000 0.500 231 F N -1.773 117.988 119.950 -0.315 0.000 2.715 231 F HA 0.814 5.341 4.527 0.000 0.000 0.318 231 F C -0.874 174.731 175.800 -0.324 0.000 1.141 231 F CA -0.948 56.816 58.000 -0.393 0.000 0.950 231 F CB 1.238 39.814 39.000 -0.708 0.000 1.374 231 F HN 1.040 nan 8.300 nan 0.000 0.477 232 H N 0.563 119.435 119.070 -0.331 0.000 3.012 232 H HA 0.725 5.281 4.556 0.000 0.000 0.367 232 H C -1.991 173.274 175.328 -0.105 0.000 1.211 232 H CA -1.000 54.893 56.048 -0.258 0.000 1.139 232 H CB 2.235 31.894 29.762 -0.172 0.000 1.838 232 H HN 1.033 nan 8.280 nan 0.000 0.550 233 I N -0.111 120.489 120.570 0.049 0.000 2.740 233 I HA 0.498 4.668 4.170 0.000 0.000 0.303 233 I C -1.220 175.031 176.117 0.224 0.000 1.044 233 I CA -0.808 60.547 61.300 0.091 0.000 1.064 233 I CB 2.293 40.427 38.000 0.224 0.000 1.249 233 I HN 0.300 nan 8.210 nan 0.000 0.433 234 D N 5.232 125.756 120.400 0.206 0.000 2.303 234 D HA 0.511 5.151 4.640 0.000 0.000 0.236 234 D C -0.489 175.845 176.300 0.056 0.000 1.068 234 D CA 0.072 54.178 54.000 0.176 0.000 0.830 234 D CB 2.040 42.996 40.800 0.260 0.000 1.109 234 D HN 0.497 nan 8.370 nan 0.000 0.496 235 I N 3.111 123.668 120.570 -0.023 0.000 2.291 235 I HA 0.132 4.302 4.170 0.000 0.000 0.292 235 I C 0.394 176.441 176.117 -0.118 0.000 1.064 235 I CA -0.601 60.639 61.300 -0.099 0.000 1.269 235 I CB 0.327 38.215 38.000 -0.186 0.000 1.418 235 I HN 0.050 nan 8.210 nan 0.000 0.485 236 N N 8.278 126.907 118.700 -0.118 0.000 2.513 236 N HA 0.185 4.925 4.740 0.000 0.000 0.274 236 N C -1.744 173.717 175.510 -0.081 0.000 1.189 236 N CA -1.447 51.542 53.050 -0.102 0.000 0.975 236 N CB 0.929 39.334 38.487 -0.137 0.000 1.157 236 N HN 0.244 nan 8.380 nan 0.000 0.465 237 P HA -0.129 nan 4.420 nan 0.000 0.220 237 P C 0.760 178.077 177.300 0.029 0.000 1.144 237 P CA 1.185 64.287 63.100 0.003 0.000 0.800 237 P CB 0.138 31.848 31.700 0.016 0.000 0.772 238 N N -1.204 117.501 118.700 0.008 0.000 2.515 238 N HA 0.017 4.757 4.740 0.000 0.000 0.185 238 N C 1.347 176.931 175.510 0.123 0.000 1.109 238 N CA 1.190 54.289 53.050 0.082 0.000 0.903 238 N CB -0.940 37.611 38.487 0.108 0.000 0.969 238 N HN 0.216 nan 8.380 nan 0.000 0.450 239 G N -0.575 108.215 108.800 -0.016 0.000 2.213 239 G HA2 -0.282 3.679 3.960 0.000 0.000 0.226 239 G HA3 -0.282 3.679 3.960 0.000 0.000 0.226 239 G C 0.111 174.825 174.900 -0.310 0.000 0.992 239 G CA 0.284 45.395 45.100 0.019 0.000 0.632 239 G HN 0.864 nan 8.290 nan 0.000 0.511 240 S N 0.079 115.219 115.700 -0.933 0.000 2.579 240 S HA 0.663 5.134 4.470 0.000 0.000 0.275 240 S C 0.132 174.390 174.600 -0.569 0.000 1.345 240 S CA -0.139 57.209 58.200 -1.420 0.000 1.031 240 S CB 1.459 63.663 63.200 -1.660 0.000 0.892 240 S HN 0.698 nan 8.310 nan 0.000 0.529 241 I N 1.817 122.152 120.570 -0.393 0.000 2.418 241 I HA 0.288 4.458 4.170 0.000 0.000 0.287 241 I C -0.312 175.761 176.117 -0.074 0.000 1.008 241 I CA -0.455 60.769 61.300 -0.126 0.000 1.104 241 I CB 2.097 40.098 38.000 0.001 0.000 1.264 241 I HN 0.624 nan 8.210 nan 0.000 0.438 242 T N 5.012 119.542 114.554 -0.041 0.000 2.795 242 T HA 0.171 4.521 4.350 0.000 0.000 0.282 242 T C -0.565 174.062 174.700 -0.121 0.000 0.980 242 T CA -0.377 61.662 62.100 -0.101 0.000 1.012 242 T CB 1.165 69.969 68.868 -0.108 0.000 0.936 242 T HN 0.453 nan 8.240 nan 0.000 0.457 243 W N 3.794 124.881 121.300 -0.354 0.000 2.304 243 W HA 0.235 4.895 4.660 0.000 0.000 0.313 243 W C -1.198 174.993 176.519 -0.546 0.000 1.323 243 W CA -0.890 56.270 57.345 -0.308 0.000 1.223 243 W CB 0.534 29.872 29.460 -0.203 0.000 1.237 243 W HN 0.879 nan 8.180 nan 0.000 0.535 244 W N 4.670 125.447 121.300 -0.872 0.000 2.407 244 W HA 0.271 4.931 4.660 0.000 0.000 0.370 244 W C 0.899 176.952 176.519 -0.777 0.000 0.928 244 W CA -0.465 56.402 57.345 -0.798 0.000 2.005 244 W CB 0.432 29.262 29.460 -1.049 0.000 1.171 244 W HN 0.396 nan 8.180 nan 0.000 0.572 245 G N 0.580 108.735 108.800 -1.074 0.000 2.532 245 G HA2 0.593 4.554 3.960 0.000 0.000 0.291 245 G HA3 0.593 4.554 3.960 0.000 0.000 0.291 245 G C -0.093 174.900 174.900 0.154 0.000 1.349 245 G CA -0.395 44.482 45.100 -0.373 0.000 1.038 245 G HN 0.089 nan 8.290 nan 0.000 0.518 246 A N -0.525 122.503 122.820 0.347 0.000 2.327 246 A HA 0.459 4.780 4.320 0.000 0.000 0.255 246 A C 0.429 178.234 177.584 0.368 0.000 1.099 246 A CA -0.502 51.715 52.037 0.299 0.000 0.801 246 A CB 0.020 19.141 19.000 0.202 0.000 1.062 246 A HN 0.572 nan 8.150 nan 0.000 0.496 247 N N -0.020 118.793 118.700 0.187 0.000 2.492 247 N HA 0.290 5.030 4.740 0.000 0.000 0.262 247 N C -0.639 174.860 175.510 -0.018 0.000 1.202 247 N CA 0.527 53.616 53.050 0.065 0.000 0.926 247 N CB 0.249 38.735 38.487 -0.002 0.000 1.078 247 N HN 0.474 nan 8.380 nan 0.000 0.454 248 I N 1.215 121.702 120.570 -0.138 0.000 2.433 248 I HA 0.183 4.353 4.170 0.000 0.000 0.292 248 I C 0.222 176.213 176.117 -0.209 0.000 1.001 248 I CA -1.120 60.061 61.300 -0.199 0.000 1.119 248 I CB 1.602 39.424 38.000 -0.297 0.000 1.289 248 I HN 0.490 nan 8.210 nan 0.000 0.438 249 D N 5.111 125.408 120.400 -0.173 0.000 2.447 249 D HA 0.100 4.740 4.640 0.000 0.000 0.265 249 D C 1.075 177.280 176.300 -0.158 0.000 1.250 249 D CA -0.621 53.287 54.000 -0.153 0.000 1.046 249 D CB 0.582 41.310 40.800 -0.119 0.000 1.095 249 D HN 0.615 nan 8.370 nan 0.000 0.555 250 K N -1.068 119.253 120.400 -0.132 0.000 2.089 250 K HA -0.132 4.188 4.320 0.000 0.000 0.210 250 K C 0.338 176.870 176.600 -0.112 0.000 1.048 250 K CA 1.117 57.334 56.287 -0.118 0.000 0.926 250 K CB -1.181 31.262 32.500 -0.094 0.000 0.714 250 K HN 0.359 nan 8.250 nan 0.000 0.448 251 T N 4.219 118.709 114.554 -0.108 0.000 2.793 251 T HA 0.144 4.494 4.350 0.000 0.000 0.289 251 T C -2.422 172.207 174.700 -0.119 0.000 0.956 251 T CA -1.144 60.896 62.100 -0.099 0.000 1.177 251 T CB 0.880 69.694 68.868 -0.090 0.000 0.897 251 T HN 0.185 nan 8.240 nan 0.000 0.533 252 P HA 0.384 nan 4.420 nan 0.000 0.275 252 P C -0.546 176.699 177.300 -0.091 0.000 1.227 252 P CA -0.427 62.612 63.100 -0.101 0.000 0.781 252 P CB 0.514 32.173 31.700 -0.069 0.000 0.906 253 I N 1.193 121.706 120.570 -0.096 0.000 2.436 253 I HA 0.492 4.662 4.170 0.000 0.000 0.289 253 I C 0.372 176.546 176.117 0.096 0.000 1.010 253 I CA -1.292 59.972 61.300 -0.061 0.000 1.098 253 I CB 1.845 39.672 38.000 -0.289 0.000 1.266 253 I HN 0.269 nan 8.210 nan 0.000 0.434 254 A N 4.189 127.086 122.820 0.129 0.000 2.511 254 A HA 0.438 4.758 4.320 0.000 0.000 0.242 254 A C 0.397 178.129 177.584 0.246 0.000 1.069 254 A CA 0.118 52.253 52.037 0.163 0.000 0.763 254 A CB -0.208 18.878 19.000 0.142 0.000 1.001 254 A HN 0.764 nan 8.150 nan 0.000 0.498 255 T N 1.694 116.353 114.554 0.174 0.000 2.786 255 T HA 0.781 5.131 4.350 0.000 0.000 0.283 255 T C -0.309 174.499 174.700 0.180 0.000 0.992 255 T CA -0.982 61.204 62.100 0.143 0.000 0.954 255 T CB 1.258 70.084 68.868 -0.069 0.000 0.934 255 T HN 0.680 nan 8.240 nan 0.000 0.440 256 R N 1.276 121.890 120.500 0.190 0.000 2.855 256 R HA 0.940 5.280 4.340 0.000 0.000 0.266 256 R C -0.076 176.336 176.300 0.186 0.000 1.034 256 R CA -0.653 55.515 56.100 0.112 0.000 0.944 256 R CB 1.877 32.224 30.300 0.077 0.000 1.219 256 R HN 1.282 nan 8.270 nan 0.000 0.474 257 G N 0.792 109.654 108.800 0.103 0.000 2.317 257 G HA2 -0.020 3.940 3.960 0.000 0.000 0.445 257 G HA3 -0.020 3.940 3.960 0.000 0.000 0.445 257 G C -1.808 173.077 174.900 -0.026 0.000 1.486 257 G CA -1.038 44.130 45.100 0.114 0.000 0.991 257 G HN 0.386 nan 8.290 nan 0.000 0.660 258 N N -0.151 118.508 118.700 -0.068 0.000 2.483 258 N HA 0.659 5.399 4.740 0.000 0.000 0.267 258 N C 0.228 175.670 175.510 -0.114 0.000 0.998 258 N CA 0.422 53.392 53.050 -0.134 0.000 0.918 258 N CB 1.966 40.397 38.487 -0.094 0.000 1.215 258 N HN 0.967 nan 8.380 nan 0.000 0.500 259 G N 0.243 108.945 108.800 -0.163 0.000 2.461 259 G HA2 0.574 4.534 3.960 0.000 0.000 0.323 259 G HA3 0.574 4.534 3.960 0.000 0.000 0.323 259 G C -0.801 174.057 174.900 -0.070 0.000 1.229 259 G CA -0.386 44.663 45.100 -0.086 0.000 0.941 259 G HN 0.382 nan 8.290 nan 0.000 0.477 260 S N -0.075 115.587 115.700 -0.064 0.000 2.532 260 S HA 0.820 5.290 4.470 0.000 0.000 0.301 260 S C -1.123 173.442 174.600 -0.059 0.000 1.083 260 S CA -0.510 57.616 58.200 -0.123 0.000 1.025 260 S CB 1.337 64.416 63.200 -0.202 0.000 1.056 260 S HN 0.824 nan 8.310 nan 0.000 0.494 261 Y N -0.820 119.343 120.300 -0.228 0.000 2.609 261 Y HA 0.799 5.349 4.550 0.000 0.000 0.336 261 Y C -2.049 173.717 175.900 -0.224 0.000 1.129 261 Y CA -1.725 56.239 58.100 -0.227 0.000 1.040 261 Y CB 0.493 38.911 38.460 -0.071 0.000 1.310 261 Y HN 0.404 nan 8.280 nan 0.000 0.460 262 F N 2.485 122.537 119.950 0.169 0.000 2.421 262 F HA 0.525 5.052 4.527 0.000 0.000 0.337 262 F C 0.982 176.895 175.800 0.188 0.000 1.105 262 F CA -1.084 56.961 58.000 0.075 0.000 1.049 262 F CB 1.461 40.490 39.000 0.048 0.000 1.139 262 F HN 0.603 nan 8.300 nan 0.000 0.479 263 I N 1.215 121.966 120.570 0.302 0.000 2.277 263 I HA -0.119 4.051 4.170 0.000 0.000 0.243 263 I C 1.082 177.297 176.117 0.163 0.000 1.094 263 I CA 0.981 62.426 61.300 0.241 0.000 1.393 263 I CB -0.121 37.958 38.000 0.130 0.000 1.078 263 I HN 0.482 nan 8.210 nan 0.000 0.417 264 K N 0.000 120.465 120.400 0.109 0.000 2.780 264 K HA 0.000 4.320 4.320 0.000 0.000 0.191 264 K CA 0.000 56.309 56.287 0.036 0.000 0.838 264 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543