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 2x53_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 2.708 123.269 120.570 -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 5.370 125.744 120.400 -0.043 0.000 2.235 4 K HA 0.433 4.753 4.320 0.000 0.000 0.266 4 K C -1.097 175.319 176.600 -0.306 0.000 0.980 4 K CA -0.611 55.578 56.287 -0.162 0.000 0.849 4 K CB 1.664 34.113 32.500 -0.085 0.000 1.098 4 K HN 0.563 nan 8.250 nan 0.000 0.445 5 N N 2.286 120.700 118.700 -0.477 0.000 2.408 5 N HA 0.331 5.071 4.740 0.000 0.000 0.280 5 N C -0.102 175.111 175.510 -0.495 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 0.369 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 4.668 4.527 0.000 0.000 0.278 6 F C 1.419 177.216 175.800 -0.004 0.000 0.975 6 F CA 0.006 58.069 58.000 0.104 0.000 1.292 6 F CB 0.200 39.221 39.000 0.036 0.000 1.112 6 F HN 0.257 nan 8.300 nan 0.000 0.703 7 T N 2.515 117.007 114.554 -0.103 0.000 3.843 7 T HA 0.307 4.657 4.350 0.000 0.000 0.227 7 T C -0.940 173.238 174.700 -0.869 0.000 1.043 7 T CA 0.386 62.241 62.100 -0.409 0.000 1.012 7 T CB -1.474 67.148 68.868 -0.410 0.000 1.279 7 T HN -0.132 nan 8.240 nan 0.000 0.730 8 F N 0.576 120.505 119.950 -0.035 0.000 2.613 8 F HA 0.515 5.042 4.527 0.000 0.000 0.310 8 F C -0.132 175.763 175.800 0.157 0.000 1.085 8 F CA -2.452 55.524 58.000 -0.040 0.000 0.945 8 F CB 1.211 39.996 39.000 -0.358 0.000 1.298 8 F HN 0.264 nan 8.300 nan 0.000 0.455 9 F N 0.801 120.912 119.950 0.269 0.000 2.471 9 F HA 0.577 5.104 4.527 0.000 0.000 0.353 9 F C -0.143 175.870 175.800 0.355 0.000 1.113 9 F CA -0.149 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 0.289 nan 8.300 nan 0.000 0.578 10 S N 6.728 122.457 115.700 0.047 0.000 2.448 10 S HA 0.278 4.748 4.470 0.000 0.000 0.320 10 S C -1.830 172.623 174.600 -0.245 0.000 1.071 10 S CA -0.864 57.218 58.200 -0.197 0.000 1.113 10 S CB 1.406 64.562 63.200 -0.072 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 1.054 64.080 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 -1.692 116.961 118.700 -0.078 0.000 2.273 12 N HA 0.096 4.836 4.740 0.000 0.000 0.231 12 N C -0.190 175.295 175.510 -0.040 0.000 1.134 12 N CA 0.111 53.134 53.050 -0.045 0.000 0.856 12 N CB 0.166 38.612 38.487 -0.069 0.000 1.068 12 N HN -0.113 nan 8.380 nan 0.000 0.510 13 S N -0.691 114.996 115.700 -0.023 0.000 3.358 13 S HA -0.182 4.288 4.470 0.000 0.000 0.309 13 S C 1.369 175.948 174.600 -0.034 0.000 1.247 13 S CA 1.720 59.919 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 -3.512 110.984 114.554 -0.097 0.000 2.966 14 T HA 0.307 4.657 4.350 0.000 0.000 0.254 14 T C 1.094 175.670 174.700 -0.207 0.000 0.961 14 T CA 0.398 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 1.704 121.678 120.200 -0.376 0.000 2.038 15 E HA 0.041 4.391 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 1.361 57.300 56.400 -0.768 0.000 0.803 15 E CB -0.244 28.726 29.700 -1.218 0.000 0.750 15 E HN 0.657 nan 8.360 nan 0.000 0.448 16 F N 0.922 120.828 119.950 -0.074 0.000 2.449 16 F HA 0.322 4.849 4.527 0.000 0.000 0.344 16 F C -2.200 173.606 175.800 0.010 0.000 1.180 16 F CA -2.871 55.084 58.000 -0.074 0.000 1.209 16 F CB 0.525 39.491 39.000 -0.057 0.000 1.440 16 F HN -0.152 nan 8.300 nan 0.000 0.526 17 P HA 0.202 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 -0.231 62.972 63.100 0.170 0.000 0.789 17 P CB 2.491 34.254 31.700 0.105 0.000 0.933 18 V N 2.636 122.713 119.914 0.273 0.000 2.370 18 V HA 0.755 4.875 4.120 0.000 0.000 0.279 18 V C 0.064 176.237 176.094 0.132 0.000 1.029 18 V CA -0.160 62.312 62.300 0.286 0.000 0.870 18 V CB 0.781 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 3.726 112.570 108.800 0.072 0.000 2.461 19 G HA2 0.419 4.379 3.960 0.000 0.000 0.329 19 G HA3 0.419 4.379 3.960 0.000 0.000 0.329 19 G C 0.915 175.797 174.900 -0.029 0.000 1.170 19 G CA 0.048 45.165 45.100 0.029 0.000 0.935 19 G HN 1.445 nan 8.290 nan 0.000 0.492 20 S N 0.420 116.127 115.700 0.011 0.000 2.419 20 S HA -0.196 4.274 4.470 0.000 0.000 0.235 20 S C 1.935 176.537 174.600 0.004 0.000 1.019 20 S CA 1.816 60.032 58.200 0.027 0.000 0.982 20 S CB -0.368 62.868 63.200 0.061 0.000 0.789 20 S HN 0.711 nan 8.310 nan 0.000 0.490 21 N N 2.422 121.110 118.700 -0.019 0.000 2.300 21 N HA -0.066 4.674 4.740 0.000 0.000 0.179 21 N C 1.160 176.604 175.510 -0.110 0.000 1.016 21 N CA 1.506 54.542 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 0.607 119.167 118.700 -0.233 0.000 2.142 22 N HA -0.086 4.654 4.740 0.000 0.000 0.186 22 N C 0.761 176.019 175.510 -0.421 0.000 1.023 22 N CA 1.291 54.054 53.050 -0.479 0.000 0.852 22 N CB -0.058 37.854 38.487 -0.959 0.000 0.998 22 N HN 0.162 nan 8.380 nan 0.000 0.424 23 D N -0.227 119.971 120.400 -0.338 0.000 2.194 23 D HA 0.021 4.661 4.640 0.000 0.000 0.204 23 D C 2.099 178.154 176.300 -0.407 0.000 0.964 23 D CA 0.596 54.312 54.000 -0.474 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 0.857 109.592 108.800 -0.110 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 0.707 45.830 45.100 0.039 0.000 0.771 24 G HN 0.252 nan 8.290 nan 0.000 0.551 25 K N -0.476 119.877 120.400 -0.079 0.000 2.057 25 K HA 0.025 4.345 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 0.935 57.173 56.287 -0.080 0.000 0.935 25 K CB -0.269 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 0.261 121.351 121.223 -0.222 0.000 2.046 26 L HA -0.182 4.158 4.340 0.000 0.000 0.208 26 L C 1.846 178.609 176.870 -0.178 0.000 1.077 26 L CA 1.772 56.457 54.840 -0.259 0.000 0.747 26 L CB -0.490 41.317 42.059 -0.420 0.000 0.896 26 L HN 0.118 nan 8.230 nan 0.000 0.432 27 Y N -0.947 119.320 120.300 -0.054 0.000 2.373 27 Y HA -0.064 4.486 4.550 0.000 0.000 0.293 27 Y C 2.422 178.288 175.900 -0.058 0.000 1.129 27 Y CA 1.092 59.163 58.100 -0.048 0.000 1.226 27 Y CB -0.791 37.650 38.460 -0.032 0.000 1.000 27 Y HN 0.207 nan 8.280 nan 0.000 0.549 28 M N -1.435 118.193 119.600 0.047 0.000 2.419 28 M HA -0.124 4.356 4.480 0.000 0.000 0.264 28 M C 1.693 177.969 176.300 -0.040 0.000 1.082 28 M CA 1.383 56.661 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 -0.595 118.988 119.600 -0.029 0.000 2.435 29 M HA -0.009 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 0.888 56.173 55.300 -0.025 0.000 1.140 29 M CB 0.069 32.651 32.600 -0.031 0.000 1.372 29 M HN 0.222 nan 8.290 nan 0.000 0.456 30 L N -1.215 120.014 121.223 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 -0.951 41.144 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 1.054 175.747 174.700 -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 -0.007 0.000 0.889 31 T HN 0.646 nan 8.240 nan 0.000 0.506 32 G N 2.402 111.192 108.800 -0.016 0.000 2.368 32 G HA2 -0.217 3.743 3.960 0.000 0.000 0.290 32 G HA3 -0.217 3.743 3.960 0.000 0.000 0.290 32 G C -0.152 174.728 174.900 -0.033 0.000 1.098 32 G CA 0.460 45.546 45.100 -0.023 0.000 1.073 32 G HN 0.798 nan 8.290 nan 0.000 0.511 33 M N -0.781 118.788 119.600 -0.052 0.000 2.602 33 M HA 0.834 5.314 4.480 0.000 0.000 0.312 33 M C -0.249 175.978 176.300 -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 34.568 32.600 -0.064 0.000 1.723 33 M HN 0.156 nan 8.290 nan 0.000 0.459 34 D N 0.916 121.252 120.400 -0.107 0.000 2.588 34 D HA 0.243 4.883 4.640 0.000 0.000 0.268 34 D C -0.063 176.129 176.300 -0.180 0.000 1.176 34 D CA -0.333 53.579 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 -1.098 119.223 120.300 0.034 0.000 2.578 35 Y HA 0.198 4.748 4.550 0.000 0.000 0.297 35 Y C 1.628 177.556 175.900 0.047 0.000 1.176 35 Y CA 0.223 58.348 58.100 0.042 0.000 1.315 35 Y CB 0.058 38.542 38.460 0.039 0.000 1.031 35 Y HN 0.081 nan 8.280 nan 0.000 0.524 36 R N -1.102 119.481 120.500 0.140 0.000 2.432 36 R HA 0.178 4.518 4.340 0.000 0.000 0.260 36 R C 0.432 176.776 176.300 0.072 0.000 0.935 36 R CA 0.200 56.363 56.100 0.104 0.000 1.080 36 R CB 0.607 30.958 30.300 0.085 0.000 1.155 36 R HN 0.016 nan 8.270 nan 0.000 0.531 37 T N 0.114 114.701 114.554 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 -0.711 61.412 62.100 0.038 0.000 1.011 37 T CB 1.380 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 -0.608 119.971 120.570 0.016 0.000 3.264 38 I HA 0.755 4.925 4.170 0.000 0.000 0.315 38 I C -1.528 174.561 176.117 -0.046 0.000 1.154 38 I CA -1.308 59.983 61.300 -0.015 0.000 0.962 38 I CB 1.916 39.907 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 -0.769 175.431 176.300 -0.166 0.000 0.958 39 R CA -0.628 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 2.347 122.746 120.500 -0.168 0.000 2.604 40 R HA 0.418 4.758 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 1.909 32.102 30.300 -0.178 0.000 1.205 40 R HN 0.477 nan 8.270 nan 0.000 0.450 41 K N 2.339 122.520 120.400 -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 -0.586 0.000 0.806 41 K CB 1.338 33.261 32.500 -0.961 0.000 1.194 41 K HN 0.394 nan 8.250 nan 0.000 0.434 42 D N 4.590 124.740 120.400 -0.417 0.000 2.411 42 D HA 0.110 4.750 4.640 0.000 0.000 0.225 42 D C 0.260 176.408 176.300 -0.254 0.000 1.156 42 D CA -0.110 53.760 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 1.833 123.144 121.300 0.019 0.000 2.402 43 W HA -0.112 4.548 4.660 0.000 0.000 0.286 43 W C 1.089 177.618 176.519 0.018 0.000 1.221 43 W CA 0.181 57.534 57.345 0.014 0.000 1.257 43 W CB 0.071 29.538 29.460 0.013 0.000 1.120 43 W HN 0.223 nan 8.180 nan 0.000 0.551 44 S N -1.225 114.598 115.700 0.205 0.000 2.548 44 S HA 0.557 5.027 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 1.781 65.053 63.200 0.119 0.000 1.070 44 S HN -0.122 nan 8.310 nan 0.000 0.480 45 S N 3.443 119.172 115.700 0.047 0.000 2.537 45 S HA 0.300 4.770 4.470 0.000 0.000 0.286 45 S C -2.255 172.352 174.600 0.011 0.000 1.299 45 S CA -0.397 57.817 58.200 0.023 0.000 1.067 45 S CB -0.274 62.930 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 -0.161 62.878 63.100 -0.102 0.000 0.776 46 P CB 0.375 31.920 31.700 -0.258 0.000 0.876 47 L N 3.041 124.195 121.223 -0.115 0.000 2.322 47 L HA 0.403 4.743 4.340 0.000 0.000 0.281 47 L C 0.221 177.031 176.870 -0.100 0.000 1.014 47 L CA -0.710 54.081 54.840 -0.081 0.000 0.815 47 L CB 1.127 43.160 42.059 -0.044 0.000 1.247 47 L HN 0.260 nan 8.230 nan 0.000 0.421 48 N N 2.019 120.670 118.700 -0.082 0.000 2.422 48 N HA 0.391 5.131 4.740 0.000 0.000 0.266 48 N C -0.550 174.930 175.510 -0.050 0.000 1.007 48 N CA -0.313 52.691 53.050 -0.075 0.000 0.941 48 N CB 1.832 40.276 38.487 -0.070 0.000 1.115 48 N HN 0.572 nan 8.380 nan 0.000 0.492 49 T N -1.004 113.524 114.554 -0.043 0.000 2.965 49 T HA 0.702 5.052 4.350 0.000 0.000 0.306 49 T C 0.506 175.192 174.700 -0.024 0.000 0.991 49 T CA -0.347 61.736 62.100 -0.028 0.000 1.001 49 T CB 1.588 70.443 68.868 -0.022 0.000 0.984 49 T HN 0.675 nan 8.240 nan 0.000 0.446 50 A N 3.510 126.318 122.820 -0.020 0.000 5.483 50 A HA -0.186 4.134 4.320 0.000 0.000 0.309 50 A C 0.568 178.140 177.584 -0.020 0.000 1.898 50 A CA 1.032 53.059 52.037 -0.017 0.000 0.716 50 A CB -1.632 17.362 19.000 -0.011 0.000 1.309 50 A HN 1.123 nan 8.150 nan 0.000 0.380 51 L N 1.676 122.890 121.223 -0.015 0.000 2.796 51 L HA 0.313 4.653 4.340 0.000 0.000 0.235 51 L C -0.013 176.848 176.870 -0.015 0.000 1.344 51 L CA -0.078 54.752 54.840 -0.016 0.000 1.245 51 L CB -0.937 41.116 42.059 -0.010 0.000 1.556 51 L HN 0.489 nan 8.230 nan 0.000 0.423 52 N N 0.231 118.916 118.700 -0.024 0.000 2.405 52 N HA 0.349 5.090 4.740 0.000 0.000 0.274 52 N C -1.561 173.914 175.510 -0.058 0.000 1.170 52 N CA -0.398 52.638 53.050 -0.025 0.000 0.848 52 N CB 3.511 41.990 38.487 -0.014 0.000 1.629 52 N HN -0.126 nan 8.380 nan 0.000 0.481 53 V N 1.402 121.268 119.914 -0.081 0.000 2.444 53 V HA 0.307 4.427 4.120 0.000 0.000 0.294 53 V C -0.650 175.313 176.094 -0.219 0.000 1.022 53 V CA -0.431 61.751 62.300 -0.196 0.000 0.850 53 V CB 1.589 33.234 31.823 -0.297 0.000 0.992 53 V HN 0.673 nan 8.190 nan 0.000 0.426 54 Q N 5.590 125.260 119.800 -0.216 0.000 2.340 54 Q HA 0.393 4.733 4.340 0.000 0.000 0.259 54 Q C -1.748 174.141 176.000 -0.185 0.000 0.964 54 Q CA -0.634 55.099 55.803 -0.117 0.000 0.900 54 Q CB 1.072 29.787 28.738 -0.038 0.000 1.228 54 Q HN 0.796 nan 8.270 nan 0.000 0.449 55 Y N 3.040 123.383 120.300 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 0.980 39.506 38.460 0.110 0.000 1.136 55 Y HN 0.758 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 -0.105 4.245 4.350 0.000 0.000 0.261 56 T C 0.645 175.429 174.700 0.140 0.000 1.040 56 T CA 1.237 63.406 62.100 0.114 0.000 1.145 56 T CB -0.023 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 0.223 nan 8.380 nan 0.000 0.561 58 T N 0.998 115.664 114.554 0.187 0.000 2.824 58 T HA 0.514 4.864 4.350 0.000 0.000 0.282 58 T C -0.487 174.191 174.700 -0.037 0.000 0.993 58 T CA -0.337 61.793 62.100 0.051 0.000 0.967 58 T CB 1.193 70.071 68.868 0.016 0.000 0.960 58 T HN 0.199 nan 8.240 nan 0.000 0.441 59 S N 2.717 118.377 115.700 -0.065 0.000 2.475 59 S HA 0.701 5.171 4.470 0.000 0.000 0.298 59 S C -0.416 173.925 174.600 -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 63.895 63.200 0.313 0.000 1.028 59 S HN 0.519 nan 8.310 nan 0.000 0.489 60 I N 2.809 122.892 120.570 -0.813 0.000 2.647 60 I HA 0.485 4.655 4.170 0.000 0.000 0.295 60 I C -1.082 174.513 176.117 -0.870 0.000 1.078 60 I CA -0.628 60.125 61.300 -0.912 0.000 1.048 60 I CB 1.915 39.176 38.000 -1.231 0.000 1.239 60 I HN 0.458 nan 8.210 nan 0.000 0.421 61 I N 5.075 125.394 120.570 -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 -0.093 0.000 1.007 61 I CA -0.349 60.842 61.300 -0.181 0.000 1.142 61 I CB 1.661 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 4.495 127.347 122.820 0.053 0.000 2.340 62 A HA 0.666 4.986 4.320 0.000 0.000 0.297 62 A C 0.633 178.328 177.584 0.185 0.000 1.195 62 A CA -0.092 52.034 52.037 0.148 0.000 0.769 62 A CB 0.909 20.076 19.000 0.278 0.000 1.163 62 A HN 1.096 nan 8.150 nan 0.000 0.472 63 G N 1.219 110.091 108.800 0.121 0.000 2.221 63 G HA2 0.151 4.111 3.960 0.000 0.000 0.265 63 G HA3 0.151 4.111 3.960 0.000 0.000 0.265 63 G C 1.566 176.524 174.900 0.098 0.000 1.041 63 G CA 1.196 46.365 45.100 0.116 0.000 0.807 63 G HN 2.792 nan 8.290 nan 0.000 0.502 64 G N -1.742 107.103 108.800 0.076 0.000 2.176 64 G HA2 -0.227 3.733 3.960 0.000 0.000 0.253 64 G HA3 -0.227 3.733 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 0.150 0.000 0.641 64 G HN 1.103 nan 8.290 nan 0.000 0.530 65 R N -0.000 120.625 120.500 0.209 0.000 2.198 65 R HA 0.428 4.768 4.340 0.000 0.000 0.339 65 R C -0.564 175.891 176.300 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 30.964 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 -0.813 175.147 175.900 0.100 0.000 1.016 66 Y CA -0.820 57.260 58.100 -0.034 0.000 1.196 66 Y CB 0.360 38.755 38.460 -0.109 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 -1.382 174.039 175.800 -0.631 0.000 1.085 67 F CA -1.259 56.424 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 2.590 122.651 120.200 -0.232 0.000 2.195 68 E HA 0.534 4.884 4.350 0.000 0.000 0.271 68 E C -1.358 175.249 176.600 0.012 0.000 0.923 68 E CA -0.982 55.321 56.400 -0.161 0.000 0.790 68 E CB 2.717 32.371 29.700 -0.077 0.000 1.155 68 E HN 0.644 nan 8.360 nan 0.000 0.402 69 L N 4.424 125.655 121.223 0.013 0.000 2.283 69 L HA 0.391 4.731 4.340 0.000 0.000 0.281 69 L C -0.706 176.229 176.870 0.109 0.000 1.033 69 L CA -0.389 54.494 54.840 0.072 0.000 0.848 69 L CB 0.211 42.294 42.059 0.038 0.000 1.226 69 L HN 0.320 nan 8.230 nan 0.000 0.429 70 L N 4.007 125.288 121.223 0.097 0.000 2.295 70 L HA 0.376 4.716 4.340 0.000 0.000 0.281 70 L C 0.105 177.030 176.870 0.091 0.000 1.018 70 L CA -0.586 54.309 54.840 0.091 0.000 0.841 70 L CB 0.931 43.029 42.059 0.064 0.000 1.218 70 L HN 0.642 nan 8.230 nan 0.000 0.424 71 N N 1.596 120.358 118.700 0.103 0.000 2.705 71 N HA -0.230 4.510 4.740 0.000 0.000 0.255 71 N C -0.375 175.196 175.510 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 0.812 121.103 120.200 0.152 0.000 2.092 72 E HA 0.296 4.646 4.350 0.000 0.000 0.271 72 E C -0.862 175.863 176.600 0.209 0.000 0.919 72 E CA -0.366 56.136 56.400 0.170 0.000 0.760 72 E CB 0.894 30.706 29.700 0.185 0.000 1.106 72 E HN 0.144 nan 8.360 nan 0.000 0.408 73 T N 3.676 118.311 114.554 0.136 0.000 2.799 73 T HA 0.435 4.785 4.350 0.000 0.000 0.286 73 T C -0.587 174.188 174.700 0.124 0.000 0.973 73 T CA -0.601 61.562 62.100 0.105 0.000 1.035 73 T CB 1.006 69.906 68.868 0.053 0.000 0.932 73 T HN 0.232 nan 8.240 nan 0.000 0.469 74 V N 2.773 122.766 119.914 0.132 0.000 2.384 74 V HA 0.650 4.770 4.120 0.000 0.000 0.287 74 V C 0.432 176.566 176.094 0.067 0.000 1.020 74 V CA -1.192 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 6.397 129.248 122.820 0.052 0.000 2.401 75 A HA 0.758 5.078 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 0.154 19.171 19.000 0.027 0.000 1.035 75 A HN 0.810 nan 8.150 nan 0.000 0.491 76 L N 1.449 122.680 121.223 0.013 0.000 2.322 76 L HA 0.522 4.862 4.340 0.000 0.000 0.269 76 L C 0.416 177.290 176.870 0.006 0.000 1.012 76 L CA -0.841 54.004 54.840 0.008 0.000 0.815 76 L CB 1.615 43.668 42.059 -0.009 0.000 1.295 76 L HN 0.759 nan 8.230 nan 0.000 0.438 77 K N 0.514 120.919 120.400 0.008 0.000 2.205 77 K HA 0.425 4.745 4.320 0.000 0.000 0.279 77 K C 0.051 176.651 176.600 0.000 0.000 1.027 77 K CA -0.383 55.909 56.287 0.009 0.000 0.932 77 K CB 1.280 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 2.510 111.310 108.800 -0.000 0.000 2.527 78 G HA2 0.069 4.029 3.960 0.000 0.000 0.248 78 G HA3 0.069 4.029 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 0.999 nan 8.290 nan 0.000 0.570 79 D N -1.033 119.362 120.400 -0.008 0.000 2.701 79 D HA -0.155 4.485 4.640 0.000 0.000 0.235 79 D C 0.303 176.601 176.300 -0.004 0.000 1.155 79 D CA 1.567 55.563 54.000 -0.007 0.000 0.649 79 D CB -0.760 40.038 40.800 -0.003 0.000 1.050 79 D HN 0.398 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 -0.004 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 2.833 122.729 119.914 -0.031 0.000 2.318 81 V HA 0.347 4.467 4.120 0.000 0.000 0.271 81 V C -0.653 175.349 176.094 -0.153 0.000 1.030 81 V CA -0.680 61.544 62.300 -0.126 0.000 0.844 81 V CB 0.282 32.031 31.823 -0.123 0.000 1.015 81 V HN 0.734 nan 8.190 nan 0.000 0.460 82 N N 4.150 122.734 118.700 -0.194 0.000 2.422 82 N HA 0.448 5.188 4.740 0.000 0.000 0.266 82 N C -1.152 174.213 175.510 -0.242 0.000 1.007 82 N CA -0.409 52.577 53.050 -0.108 0.000 0.941 82 N CB 0.858 39.313 38.487 -0.052 0.000 1.115 82 N HN 0.566 nan 8.380 nan 0.000 0.492 83 Y N 2.492 122.798 120.300 0.009 0.000 2.454 83 Y HA 0.296 4.846 4.550 0.000 0.000 0.345 83 Y C 0.066 175.941 175.900 -0.042 0.000 0.970 83 Y CA -0.887 57.187 58.100 -0.043 0.000 1.204 83 Y CB 0.484 38.970 38.460 0.042 0.000 1.122 83 Y HN 0.302 nan 8.280 nan 0.000 0.514 84 I N 4.663 125.135 120.570 -0.162 0.000 2.396 84 I HA 0.140 4.310 4.170 0.000 0.000 0.289 84 I C -0.103 175.761 176.117 -0.421 0.000 1.056 84 I CA -0.538 60.603 61.300 -0.265 0.000 1.365 84 I CB -0.275 37.448 38.000 -0.461 0.000 1.407 84 I HN 0.581 nan 8.210 nan 0.000 0.509 85 H N 3.643 122.675 119.070 -0.062 0.000 2.529 85 H HA 0.701 5.257 4.556 0.000 0.000 0.348 85 H C -0.058 175.433 175.328 0.273 0.000 1.152 85 H CA -0.644 55.470 56.048 0.110 0.000 1.202 85 H CB 1.798 31.612 29.762 0.088 0.000 1.562 85 H HN 0.721 nan 8.280 nan 0.000 0.515 86 A N 2.957 126.070 122.820 0.487 0.000 2.260 86 A HA 0.391 4.711 4.320 0.000 0.000 0.314 86 A C -0.546 177.156 177.584 0.196 0.000 1.257 86 A CA -0.833 51.406 52.037 0.337 0.000 0.871 86 A CB 0.118 19.347 19.000 0.382 0.000 1.166 86 A HN 0.758 nan 8.150 nan 0.000 0.522 87 N N 2.536 121.281 118.700 0.074 0.000 2.407 87 N HA 0.451 5.191 4.740 0.000 0.000 0.277 87 N C -1.244 174.236 175.510 -0.050 0.000 0.995 87 N CA -0.111 52.957 53.050 0.030 0.000 0.903 87 N CB 1.872 40.371 38.487 0.020 0.000 1.218 87 N HN 0.553 nan 8.380 nan 0.000 0.487 88 I N 1.137 121.690 120.570 -0.029 0.000 2.355 88 I HA 0.181 4.352 4.170 0.000 0.000 0.288 88 I C -0.391 175.707 176.117 -0.033 0.000 0.999 88 I CA -0.559 60.707 61.300 -0.056 0.000 1.163 88 I CB 1.413 39.397 38.000 -0.026 0.000 1.316 88 I HN 0.257 nan 8.210 nan 0.000 0.454 89 D N 6.919 127.293 120.400 -0.043 0.000 2.469 89 D HA 0.307 4.947 4.640 0.000 0.000 0.251 89 D C 0.609 176.892 176.300 -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 42.272 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 2.330 179.196 176.870 -0.007 0.000 1.134 90 L CA 1.298 56.133 54.840 -0.008 0.000 0.807 90 L CB -0.459 41.601 42.059 0.002 0.000 0.927 90 L HN 0.473 nan 8.230 nan 0.000 0.447 91 T N -3.968 110.580 114.554 -0.010 0.000 2.951 91 T HA -0.114 4.236 4.350 0.000 0.000 0.268 91 T C 1.270 175.964 174.700 -0.009 0.000 1.073 91 T CA 0.390 62.486 62.100 -0.008 0.000 1.134 91 T CB -0.104 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 1.948 121.740 119.800 -0.014 0.000 3.026 92 Q HA 0.240 4.580 4.340 0.000 0.000 0.258 92 Q C 1.142 177.133 176.000 -0.015 0.000 1.388 92 Q CA 0.023 55.816 55.803 -0.016 0.000 1.000 92 Q CB 0.039 28.763 28.738 -0.024 0.000 1.634 92 Q HN 0.436 nan 8.270 nan 0.000 0.571 93 T N 0.917 115.467 114.554 -0.008 0.000 2.649 93 T HA -0.278 4.072 4.350 0.000 0.000 0.268 93 T C 1.569 176.266 174.700 -0.004 0.000 1.036 93 T CA 2.089 64.187 62.100 -0.003 0.000 1.157 93 T CB 0.225 69.094 68.868 0.002 0.000 0.861 93 T HN 0.642 nan 8.240 nan 0.000 0.445 94 A N 1.237 124.053 122.820 -0.006 0.000 1.930 94 A HA 0.053 4.373 4.320 0.000 0.000 0.215 94 A C 1.163 178.739 177.584 -0.013 0.000 1.176 94 A CA 0.744 52.777 52.037 -0.005 0.000 0.632 94 A CB 0.101 19.099 19.000 -0.003 0.000 0.819 94 A HN 0.507 nan 8.150 nan 0.000 0.445 95 N N -0.189 118.497 118.700 -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 52.134 53.050 -0.038 0.000 0.780 95 N CB 1.458 39.927 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 0.436 177.654 177.300 -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 -0.208 0.000 2.513 97 V HA 0.486 4.606 4.120 0.000 0.000 0.299 97 V C 0.296 176.261 176.094 -0.215 0.000 1.035 97 V CA -0.424 61.677 62.300 -0.333 0.000 0.889 97 V CB 1.567 32.943 31.823 -0.744 0.000 0.988 97 V HN 0.207 nan 8.190 nan 0.000 0.440 98 S N 4.715 120.320 115.700 -0.158 0.000 2.564 98 S HA 0.814 5.284 4.470 0.000 0.000 0.274 98 S C -1.262 173.337 174.600 -0.003 0.000 1.124 98 S CA -0.890 57.273 58.200 -0.063 0.000 0.869 98 S CB 1.661 64.841 63.200 -0.033 0.000 1.105 98 S HN 0.470 nan 8.310 nan 0.000 0.472 99 L N 2.341 123.597 121.223 0.055 0.000 2.331 99 L HA 0.819 5.159 4.340 0.000 0.000 0.275 99 L C -0.009 176.931 176.870 0.117 0.000 1.022 99 L CA -0.648 54.273 54.840 0.135 0.000 0.812 99 L CB 2.080 44.252 42.059 0.188 0.000 1.257 99 L HN 1.014 nan 8.230 nan 0.000 0.435 100 S N 0.872 116.657 115.700 0.142 0.000 2.569 100 S HA 0.850 5.320 4.470 0.000 0.000 0.280 100 S C -0.857 173.828 174.600 0.143 0.000 1.111 100 S CA -0.818 57.446 58.200 0.106 0.000 0.887 100 S CB 2.168 65.396 63.200 0.047 0.000 1.095 100 S HN 0.717 nan 8.310 nan 0.000 0.476 101 A N 1.778 124.663 122.820 0.109 0.000 2.267 101 A HA 0.727 5.047 4.320 0.000 0.000 0.315 101 A C -0.225 177.429 177.584 0.116 0.000 1.297 101 A CA -0.627 51.479 52.037 0.115 0.000 0.865 101 A CB 0.328 19.371 19.000 0.072 0.000 1.165 101 A HN 0.833 nan 8.150 nan 0.000 0.513 102 E N 0.858 121.174 120.200 0.194 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 1.533 31.250 29.700 0.028 0.000 1.228 102 E HN 0.669 nan 8.360 nan 0.000 0.417 103 T N -1.787 112.858 114.554 0.151 0.000 3.035 103 T HA 0.186 4.536 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 0.471 62.672 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 0.006 0.000 2.593 104 A HA 0.640 4.960 4.320 0.000 0.000 0.290 104 A C -0.975 176.271 177.584 -0.564 0.000 1.126 104 A CA -0.943 50.841 52.037 -0.421 0.000 0.695 104 A CB 0.899 19.770 19.000 -0.214 0.000 1.290 104 A HN 0.124 nan 8.150 nan 0.000 0.414 105 N N 1.500 119.703 118.700 -0.829 0.000 2.415 105 N HA 0.076 4.816 4.740 0.000 0.000 0.250 105 N C -0.733 174.767 175.510 -0.017 0.000 1.127 105 N CA -0.009 52.846 53.050 -0.326 0.000 0.945 105 N CB 0.025 38.331 38.487 -0.303 0.000 1.196 105 N HN 0.487 nan 8.380 nan 0.000 0.499 106 N N 1.479 120.347 118.700 0.281 0.000 2.320 106 N HA 0.034 4.774 4.740 0.000 0.000 0.237 106 N C -0.580 175.017 175.510 0.146 0.000 1.129 106 N CA -0.085 53.023 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 0.291 nan 8.380 nan 0.000 0.504 107 S N 1.868 117.685 115.700 0.195 0.000 2.544 107 S HA -0.018 4.452 4.470 0.000 0.000 0.290 107 S C 1.402 176.055 174.600 0.089 0.000 1.276 107 S CA -0.262 58.031 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 1.884 120.632 118.700 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 0.453 53.529 53.050 0.042 0.000 0.881 108 N CB -0.391 38.107 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 -0.009 0.000 1.021 109 G CA 0.474 45.632 45.100 0.098 0.000 0.798 109 G HN 0.324 nan 8.290 nan 0.000 0.507 110 V N 0.948 120.816 119.914 -0.078 0.000 2.485 110 V HA 0.142 4.262 4.120 0.000 0.000 0.287 110 V C 0.877 176.650 176.094 -0.535 0.000 1.022 110 V CA 0.056 62.236 62.300 -0.200 0.000 1.067 110 V CB 1.428 33.182 31.823 -0.114 0.000 0.967 110 V HN 0.415 nan 8.190 nan 0.000 0.479 111 D N 5.161 125.176 120.400 -0.642 0.000 2.455 111 D HA 0.077 4.717 4.640 0.000 0.000 0.234 111 D C 1.171 177.173 176.300 -0.496 0.000 1.224 111 D CA -0.230 53.165 54.000 -1.007 0.000 0.999 111 D CB 0.473 40.983 40.800 -0.484 0.000 1.072 111 D HN 0.602 nan 8.370 nan 0.000 0.514 112 I N 0.330 120.649 120.570 -0.419 0.000 2.928 112 I HA -0.030 4.140 4.170 0.000 0.000 0.266 112 I C 1.110 177.221 176.117 -0.010 0.000 1.234 112 I CA 0.290 61.523 61.300 -0.113 0.000 1.483 112 I CB -0.060 37.926 38.000 -0.023 0.000 1.097 112 I HN 0.016 nan 8.210 nan 0.000 0.455 113 N N 1.415 120.149 118.700 0.057 0.000 2.424 113 N HA -0.002 4.738 4.740 0.000 0.000 0.178 113 N C 1.050 176.590 175.510 0.050 0.000 1.060 113 N CA 0.591 53.697 53.050 0.094 0.000 0.901 113 N CB -0.104 38.487 38.487 0.174 0.000 0.979 113 N HN 0.530 nan 8.380 nan 0.000 0.451 114 N N -0.464 118.249 118.700 0.022 0.000 2.397 114 N HA 0.117 4.857 4.740 0.000 0.000 0.190 114 N C 0.841 176.347 175.510 -0.007 0.000 1.099 114 N CA 0.332 53.391 53.050 0.015 0.000 0.876 114 N CB 1.557 40.060 38.487 0.028 0.000 1.143 114 N HN 0.094 nan 8.380 nan 0.000 0.468 115 G N 0.010 108.788 108.800 -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 44.799 45.100 -0.037 0.000 0.847 115 G HN 0.099 nan 8.290 nan 0.000 0.532 116 S N -1.658 114.020 115.700 -0.037 0.000 2.669 116 S HA 0.848 5.318 4.470 0.000 0.000 0.270 116 S C 0.444 175.016 174.600 -0.046 0.000 1.225 116 S CA 0.366 58.546 58.200 -0.034 0.000 0.991 116 S CB 1.261 64.447 63.200 -0.022 0.000 0.987 116 S HN 2.589 nan 8.310 nan 0.000 0.552 117 G N -0.887 107.889 108.800 -0.039 0.000 2.440 117 G HA2 0.181 4.141 3.960 0.000 0.000 0.684 117 G HA3 0.181 4.141 3.960 0.000 0.000 0.684 117 G C -1.341 173.536 174.900 -0.039 0.000 1.309 117 G CA -0.538 44.537 45.100 -0.042 0.000 0.931 117 G HN 1.315 nan 8.290 nan 0.000 0.612 118 V N 0.914 120.809 119.914 -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 6.618 127.840 121.223 -0.001 0.000 2.290 119 L HA 0.464 4.804 4.340 0.000 0.000 0.284 119 L C -0.076 176.834 176.870 0.067 0.000 1.078 119 L CA 0.286 55.145 54.840 0.031 0.000 0.815 119 L CB 0.463 42.561 42.059 0.065 0.000 1.162 119 L HN 0.571 nan 8.230 nan 0.000 0.435 120 K N 4.835 125.289 120.400 0.090 0.000 2.323 120 K HA 0.666 4.986 4.320 0.000 0.000 0.259 120 K C -1.612 175.117 176.600 0.215 0.000 0.947 120 K CA -0.736 55.639 56.287 0.145 0.000 0.819 120 K CB 2.490 35.046 32.500 0.092 0.000 1.109 120 K HN 0.447 nan 8.250 nan 0.000 0.429 121 V N 3.697 123.772 119.914 0.268 0.000 2.612 121 V HA 0.202 4.322 4.120 0.000 0.000 0.301 121 V C -0.993 175.206 176.094 0.175 0.000 1.059 121 V CA -0.816 61.616 62.300 0.221 0.000 0.886 121 V CB 1.453 33.391 31.823 0.190 0.000 1.007 121 V HN 1.047 nan 8.190 nan 0.000 0.426 122 C N 7.125 126.401 119.300 -0.040 0.000 2.585 122 C HA 0.530 4.990 4.460 0.000 0.000 0.406 122 C C 1.137 176.113 174.990 -0.023 0.000 1.312 122 C CA 0.205 59.028 59.018 -0.326 0.000 1.924 122 C CB -0.532 26.919 27.740 -0.481 0.000 2.578 122 C HN 0.977 nan 8.230 nan 0.000 0.580 123 F N 1.703 121.589 119.950 -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 -0.350 57.613 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 0.860 120.957 120.400 -0.504 0.000 2.756 124 D HA 0.535 5.175 4.640 0.000 0.000 0.226 124 D C -1.181 174.954 176.300 -0.275 0.000 1.186 124 D CA -0.236 53.579 54.000 -0.308 0.000 0.845 124 D CB 3.019 43.628 40.800 -0.319 0.000 1.610 124 D HN 0.094 nan 8.370 nan 0.000 0.465 125 I N 1.733 122.178 120.570 -0.208 0.000 2.411 125 I HA 0.337 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 1.851 39.651 38.000 -0.333 0.000 1.261 125 I HN -0.054 nan 8.210 nan 0.000 0.448 126 V N 4.928 124.705 119.914 -0.229 0.000 2.334 126 V HA 0.353 4.473 4.120 0.000 0.000 0.281 126 V C 0.206 176.211 176.094 -0.149 0.000 1.016 126 V CA -0.427 61.782 62.300 -0.151 0.000 0.832 126 V CB 1.572 33.329 31.823 -0.109 0.000 0.999 126 V HN 0.685 nan 8.190 nan 0.000 0.439 127 T N 3.997 118.478 114.554 -0.121 0.000 2.837 127 T HA 0.575 4.925 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 -0.342 61.700 62.100 -0.096 0.000 1.049 127 T CB 1.305 70.121 68.868 -0.086 0.000 0.947 127 T HN 0.889 nan 8.240 nan 0.000 0.472 128 T N -0.495 114.028 114.554 -0.052 0.000 2.942 128 T HA 0.781 5.131 4.350 0.000 0.000 0.289 128 T C 0.369 175.052 174.700 -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 -0.167 115.519 115.700 -0.023 0.000 2.667 129 S HA 0.652 5.122 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 -0.284 57.906 58.200 -0.017 0.000 0.992 129 S CB 0.397 63.587 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 4.058 3.960 0.000 0.000 0.216 130 G HA3 0.098 4.058 3.960 0.000 0.000 0.216 130 G C 1.164 176.059 174.900 -0.008 0.000 1.133 130 G CA 1.047 46.142 45.100 -0.008 0.000 0.791 130 G HN 0.932 nan 8.290 nan 0.000 0.538 131 T N -3.878 110.670 114.554 -0.011 0.000 2.978 131 T HA 0.524 4.874 4.350 0.000 0.000 0.248 131 T C 0.987 175.678 174.700 -0.014 0.000 1.018 131 T CA 0.963 63.057 62.100 -0.011 0.000 1.026 131 T CB 1.077 69.939 68.868 -0.010 0.000 1.032 131 T HN 0.610 nan 8.240 nan 0.000 0.485 132 G N 0.586 109.375 108.800 -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 -1.732 173.150 174.900 -0.030 0.000 1.286 132 G CA -0.428 44.658 45.100 -0.024 0.000 0.825 132 G HN 0.229 nan 8.290 nan 0.000 0.479 133 V N 1.322 121.214 119.914 -0.037 0.000 2.508 133 V HA 0.350 4.470 4.120 0.000 0.000 0.281 133 V C 1.699 177.769 176.094 -0.040 0.000 1.041 133 V CA 0.927 63.200 62.300 -0.045 0.000 1.016 133 V CB 0.817 32.605 31.823 -0.057 0.000 0.984 133 V HN 1.112 nan 8.190 nan 0.000 0.478 134 T N 0.028 114.557 114.554 -0.041 0.000 3.042 134 T HA 0.180 4.530 4.350 0.000 0.000 0.245 134 T C 0.630 175.307 174.700 -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 0.835 nan 8.240 nan 0.000 0.467 135 S N -0.164 115.508 115.700 -0.048 0.000 2.565 135 S HA 0.628 5.098 4.470 0.000 0.000 0.269 135 S C -1.367 173.195 174.600 -0.063 0.000 1.153 135 S CA -0.804 57.366 58.200 -0.050 0.000 0.835 135 S CB 1.937 65.109 63.200 -0.045 0.000 1.122 135 S HN 0.217 nan 8.310 nan 0.000 0.462 136 T N 1.652 116.172 114.554 -0.058 0.000 2.881 136 T HA 0.639 4.989 4.350 0.000 0.000 0.290 136 T C -1.234 173.436 174.700 -0.051 0.000 1.000 136 T CA -0.728 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 3.764 124.128 120.400 -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 -2.250 54.010 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 -0.247 177.059 177.300 0.009 0.000 1.244 138 P CA -0.572 62.536 63.100 0.013 0.000 0.801 138 P CB 0.775 32.492 31.700 0.029 0.000 1.006 139 I N 1.449 122.035 120.570 0.026 0.000 2.575 139 I HA 0.061 4.231 4.170 0.000 0.000 0.285 139 I C 0.757 176.891 176.117 0.028 0.000 1.085 139 I CA -0.529 60.789 61.300 0.030 0.000 1.403 139 I CB 0.863 38.888 38.000 0.041 0.000 1.409 139 I HN 0.085 nan 8.210 nan 0.000 0.557 140 V N 6.780 126.706 119.914 0.020 0.000 2.673 140 V HA -0.055 4.065 4.120 0.000 0.000 0.303 140 V C 0.566 176.665 176.094 0.009 0.000 1.046 140 V CA -0.219 62.087 62.300 0.011 0.000 1.126 140 V CB 0.117 31.946 31.823 0.009 0.000 0.934 140 V HN 0.678 nan 8.190 nan 0.000 0.487 141 Q N 2.852 122.650 119.800 -0.003 0.000 2.390 141 Q HA 0.295 4.635 4.340 0.000 0.000 0.249 141 Q C -0.214 175.780 176.000 -0.010 0.000 0.996 141 Q CA -0.237 55.560 55.803 -0.010 0.000 0.899 141 Q CB 0.969 29.691 28.738 -0.027 0.000 1.216 141 Q HN 0.785 nan 8.270 nan 0.000 0.465 142 T N 1.659 116.210 114.554 -0.006 0.000 2.780 142 T HA 0.264 4.614 4.350 0.000 0.000 0.294 142 T C 0.004 174.697 174.700 -0.012 0.000 0.949 142 T CA -0.332 61.764 62.100 -0.006 0.000 1.074 142 T CB 0.765 69.634 68.868 0.001 0.000 0.910 142 T HN 0.297 nan 8.240 nan 0.000 0.501 143 S N 2.785 118.477 115.700 -0.012 0.000 2.566 143 S HA 0.405 4.875 4.470 0.000 0.000 0.324 143 S C 0.058 174.651 174.600 -0.011 0.000 1.081 143 S CA -0.824 57.367 58.200 -0.015 0.000 1.105 143 S CB 1.007 64.198 63.200 -0.015 0.000 0.981 143 S HN 0.673 nan 8.310 nan 0.000 0.464 144 T N 4.976 119.522 114.554 -0.012 0.000 2.743 144 T HA 0.544 4.894 4.350 0.000 0.000 0.292 144 T C -0.271 174.424 174.700 -0.009 0.000 0.972 144 T CA -0.345 61.750 62.100 -0.009 0.000 0.967 144 T CB -0.033 68.830 68.868 -0.008 0.000 0.926 144 T HN 0.371 nan 8.240 nan 0.000 0.459 145 L N 2.208 123.427 121.223 -0.007 0.000 2.354 145 L HA 0.518 4.858 4.340 0.000 0.000 0.264 145 L C 1.040 177.907 176.870 -0.004 0.000 1.008 145 L CA -0.984 53.852 54.840 -0.006 0.000 0.819 145 L CB 1.893 43.948 42.059 -0.007 0.000 1.339 145 L HN 0.395 nan 8.230 nan 0.000 0.420 146 D N -0.089 120.308 120.400 -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 0.946 54.944 54.000 -0.002 0.000 0.864 146 D CB 0.727 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 -1.415 173.181 174.600 -0.006 0.000 1.148 147 S CA -0.767 57.429 58.200 -0.005 0.000 0.914 147 S CB 0.569 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 3.127 123.692 120.570 -0.008 0.000 2.436 148 I HA 0.423 4.593 4.170 0.000 0.000 0.289 148 I C -0.214 175.897 176.117 -0.010 0.000 1.010 148 I CA -0.604 60.691 61.300 -0.009 0.000 1.098 148 I CB 2.146 40.140 38.000 -0.009 0.000 1.266 148 I HN 0.560 nan 8.210 nan 0.000 0.434 149 S N 6.306 122.001 115.700 -0.009 0.000 2.461 149 S HA 0.632 5.102 4.470 0.000 0.000 0.322 149 S C -0.952 173.642 174.600 -0.010 0.000 1.063 149 S CA -0.447 57.747 58.200 -0.010 0.000 1.120 149 S CB 0.901 64.096 63.200 -0.009 0.000 0.968 149 S HN 0.442 nan 8.310 nan 0.000 0.467 150 V N 5.280 125.188 119.914 -0.011 0.000 2.962 150 V HA 0.547 4.668 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 -0.725 61.568 62.300 -0.011 0.000 0.971 150 V CB 2.276 34.093 31.823 -0.011 0.000 1.028 150 V HN 0.949 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 0.795 53.839 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 0.717 nan 8.380 nan 0.000 0.441 152 D N -0.081 120.312 120.400 -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 -0.302 53.691 54.000 -0.010 0.000 0.873 152 D CB 2.988 43.783 40.800 -0.009 0.000 1.515 152 D HN -0.047 nan 8.370 nan 0.000 0.468 153 M N 0.717 120.311 119.600 -0.010 0.000 2.378 153 M HA 0.300 4.780 4.480 0.000 0.000 0.289 153 M C -1.814 174.481 176.300 -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 3.678 118.227 114.554 -0.008 0.000 2.815 154 T HA 0.535 4.885 4.350 0.000 0.000 0.289 154 T C -0.911 173.785 174.700 -0.008 0.000 1.000 154 T CA -0.497 61.598 62.100 -0.007 0.000 0.958 154 T CB 1.226 70.090 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 1.328 177.418 176.094 -0.006 0.000 1.029 155 V CA -0.386 61.910 62.300 -0.006 0.000 0.870 155 V CB 1.470 33.290 31.823 -0.006 0.000 0.984 155 V HN 1.066 nan 8.190 nan 0.000 0.451 156 S N 3.017 118.713 115.700 -0.006 0.000 2.470 156 S HA 0.129 4.599 4.470 0.000 0.000 0.222 156 S C 1.273 175.870 174.600 -0.005 0.000 1.024 156 S CA 0.478 58.674 58.200 -0.006 0.000 0.931 156 S CB 0.310 63.505 63.200 -0.008 0.000 0.791 156 S HN 0.804 nan 8.310 nan 0.000 0.513 157 G N 0.927 109.724 108.800 -0.005 0.000 2.992 157 G HA2 0.603 4.563 3.960 0.000 0.000 0.201 157 G HA3 0.603 4.563 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 -0.120 44.978 45.100 -0.003 0.000 0.800 157 G HN 0.470 nan 8.290 nan 0.000 0.700 158 S N -0.842 114.857 115.700 -0.002 0.000 2.533 158 S HA 0.456 4.926 4.470 0.000 0.000 0.271 158 S C -1.060 173.540 174.600 -0.001 0.000 1.143 158 S CA -0.432 57.767 58.200 -0.001 0.000 0.891 158 S CB 1.771 64.972 63.200 0.001 0.000 1.105 158 S HN 0.395 nan 8.310 nan 0.000 0.468 159 I N 2.212 122.781 120.570 -0.001 0.000 2.342 159 I HA 0.283 4.453 4.170 0.000 0.000 0.291 159 I C -0.261 175.855 176.117 -0.001 0.000 1.010 159 I CA -0.341 60.958 61.300 -0.002 0.000 1.308 159 I CB 0.938 38.937 38.000 -0.003 0.000 1.400 159 I HN 0.557 nan 8.210 nan 0.000 0.488 160 D N 6.753 127.152 120.400 -0.000 0.000 2.373 160 D HA 0.416 5.056 4.640 0.000 0.000 0.227 160 D C -0.552 175.748 176.300 -0.001 0.000 1.091 160 D CA -0.394 53.607 54.000 0.001 0.000 0.840 160 D CB 1.100 41.902 40.800 0.003 0.000 1.060 160 D HN 0.304 nan 8.370 nan 0.000 0.502 161 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 -2.376 173.714 176.094 -0.005 0.000 1.064 161 V CA -2.105 60.192 62.300 -0.005 0.000 0.979 161 V CB 1.089 32.907 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 0.772 32.463 31.700 -0.014 0.000 0.858 163 V N 3.640 123.555 119.914 0.002 0.000 2.588 163 V HA 0.363 4.483 4.120 0.000 0.000 0.304 163 V C -0.128 175.988 176.094 0.036 0.000 1.042 163 V CA -0.529 61.779 62.300 0.013 0.000 0.877 163 V CB 1.630 33.467 31.823 0.023 0.000 0.996 163 V HN 0.474 nan 8.190 nan 0.000 0.425 164 Q N 2.084 121.918 119.800 0.057 0.000 2.356 164 Q HA 0.689 5.029 4.340 0.000 0.000 0.270 164 Q C -0.627 175.575 176.000 0.338 0.000 1.058 164 Q CA -0.608 55.289 55.803 0.156 0.000 0.802 164 Q CB 2.910 31.697 28.738 0.080 0.000 1.303 164 Q HN 0.947 nan 8.270 nan 0.000 0.444 165 T N -0.517 114.222 114.554 0.309 0.000 2.887 165 T HA 0.789 5.139 4.350 0.000 0.000 0.288 165 T C -1.007 173.719 174.700 0.043 0.000 1.021 165 T CA -0.824 61.398 62.100 0.204 0.000 1.000 165 T CB 1.521 70.446 68.868 0.095 0.000 1.034 165 T HN 0.391 nan 8.240 nan 0.000 0.467 166 L N 1.224 122.314 121.223 -0.222 0.000 2.526 166 L HA 0.660 5.000 4.340 0.000 0.000 0.263 166 L C -0.940 175.794 176.870 -0.227 0.000 0.943 166 L CA -0.143 54.475 54.840 -0.370 0.000 0.859 166 L CB 2.489 43.963 42.059 -0.975 0.000 1.313 166 L HN 0.929 nan 8.230 nan 0.000 0.406 167 T N 4.092 118.576 114.554 -0.116 0.000 2.771 167 T HA 0.675 5.025 4.350 0.000 0.000 0.281 167 T C -0.777 173.906 174.700 -0.028 0.000 0.982 167 T CA -0.362 61.712 62.100 -0.043 0.000 0.978 167 T CB 1.353 70.214 68.868 -0.012 0.000 0.930 167 T HN 0.359 nan 8.240 nan 0.000 0.447 168 V N 3.805 123.724 119.914 0.008 0.000 2.409 168 V HA 0.333 4.453 4.120 0.000 0.000 0.291 168 V C 0.045 176.186 176.094 0.078 0.000 1.020 168 V CA -0.891 61.433 62.300 0.040 0.000 0.848 168 V CB 1.724 33.577 31.823 0.049 0.000 0.990 168 V HN 0.754 nan 8.190 nan 0.000 0.430 169 E N 3.527 123.770 120.200 0.071 0.000 1.932 169 E HA 0.309 4.659 4.350 0.000 0.000 0.259 169 E C 1.132 177.786 176.600 0.090 0.000 1.099 169 E CA -0.086 56.358 56.400 0.075 0.000 0.970 169 E CB 1.305 31.037 29.700 0.052 0.000 1.143 169 E HN 0.786 nan 8.360 nan 0.000 0.441 170 A N 2.394 125.280 122.820 0.108 0.000 2.024 170 A HA 0.105 4.425 4.320 0.000 0.000 0.220 170 A C 1.166 178.810 177.584 0.100 0.000 1.164 170 A CA 1.249 53.359 52.037 0.122 0.000 0.643 170 A CB -0.257 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 -2.122 106.715 108.800 0.062 0.000 2.570 171 G HA2 0.077 4.037 3.960 0.000 0.000 0.686 171 G HA3 0.077 4.037 3.960 0.000 0.000 0.686 171 G C -0.072 174.809 174.900 -0.032 0.000 1.257 171 G CA -0.195 44.920 45.100 0.026 0.000 0.846 171 G HN 0.804 nan 8.290 nan 0.000 0.627 172 N N -0.839 117.819 118.700 -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 2.723 55.688 53.050 -0.142 0.000 0.786 172 N CB -1.098 37.242 38.487 -0.245 0.000 1.137 172 N HN 2.680 nan 8.380 nan 0.000 0.566 173 G N -0.568 108.189 108.800 -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 -0.061 174.836 174.900 -0.006 0.000 0.984 173 G CA 0.337 45.413 45.100 -0.041 0.000 0.633 173 G HN 0.412 nan 8.290 nan 0.000 0.525 174 L N 1.296 122.512 121.223 -0.011 0.000 2.367 174 L HA 0.695 5.035 4.340 0.000 0.000 0.275 174 L C 0.257 177.204 176.870 0.129 0.000 1.129 174 L CA -0.019 54.855 54.840 0.056 0.000 0.839 174 L CB 1.297 43.384 42.059 0.046 0.000 1.133 174 L HN 0.361 nan 8.230 nan 0.000 0.453 175 Q N 4.897 124.819 119.800 0.205 0.000 2.353 175 Q HA 0.580 4.920 4.340 0.000 0.000 0.268 175 Q C -1.914 174.267 176.000 0.301 0.000 1.045 175 Q CA -0.739 55.199 55.803 0.226 0.000 0.811 175 Q CB 1.568 30.440 28.738 0.223 0.000 1.305 175 Q HN 0.722 nan 8.270 nan 0.000 0.447 176 L N 2.695 124.053 121.223 0.226 0.000 2.341 176 L HA 0.490 4.830 4.340 0.000 0.000 0.278 176 L C -0.501 176.440 176.870 0.120 0.000 1.005 176 L CA -0.873 54.070 54.840 0.172 0.000 0.818 176 L CB 1.917 44.053 42.059 0.127 0.000 1.259 176 L HN 0.534 nan 8.230 nan 0.000 0.418 177 Q N 4.057 123.930 119.800 0.121 0.000 2.381 177 Q HA 0.450 4.790 4.340 0.000 0.000 0.263 177 Q C -1.599 174.416 176.000 0.024 0.000 1.030 177 Q CA -0.727 55.133 55.803 0.095 0.000 0.772 177 Q CB 1.621 30.487 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 0.184 177.115 176.870 0.101 0.000 1.035 178 L CA -0.141 54.698 54.840 -0.002 0.000 0.806 178 L CB 1.886 43.902 42.059 -0.071 0.000 1.214 178 L HN 0.378 nan 8.230 nan 0.000 0.426 179 T N 2.720 117.362 114.554 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 1.131 70.042 68.868 0.071 0.000 0.944 179 T HN 0.417 nan 8.240 nan 0.000 0.442 180 K N 3.322 123.807 120.400 0.141 0.000 2.274 180 K HA 0.483 4.803 4.320 0.000 0.000 0.262 180 K C -0.835 175.722 176.600 -0.071 0.000 0.961 180 K CA -0.752 55.491 56.287 -0.074 0.000 0.833 180 K CB 0.768 33.028 32.500 -0.400 0.000 1.102 180 K HN 0.423 nan 8.250 nan 0.000 0.436 181 K N 2.883 123.242 120.400 -0.068 0.000 2.324 181 K HA 0.169 4.489 4.320 0.000 0.000 0.253 181 K C -0.252 176.324 176.600 -0.041 0.000 0.932 181 K CA -0.859 55.403 56.287 -0.041 0.000 0.799 181 K CB 1.433 33.921 32.500 -0.020 0.000 1.154 181 K HN 0.806 nan 8.250 nan 0.000 0.425 182 N N 1.738 120.416 118.700 -0.036 0.000 2.753 182 N HA -0.271 4.470 4.740 0.000 0.000 0.251 182 N C -0.277 175.205 175.510 -0.047 0.000 1.097 182 N CA 1.378 54.409 53.050 -0.032 0.000 0.786 182 N CB -1.159 37.318 38.487 -0.017 0.000 1.137 182 N HN 0.970 nan 8.380 nan 0.000 0.566 183 N N -1.852 116.801 118.700 -0.079 0.000 2.753 183 N HA -0.240 4.500 4.740 0.000 0.000 0.251 183 N C 0.035 175.494 175.510 -0.084 0.000 1.097 183 N CA 1.863 54.848 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 0.755 nan 8.380 nan 0.000 0.566 184 D N -1.452 118.917 120.400 -0.052 0.000 3.081 184 D HA 0.186 4.827 4.640 0.000 0.000 0.243 184 D C -0.226 176.105 176.300 0.052 0.000 1.388 184 D CA -0.014 53.995 54.000 0.015 0.000 1.245 184 D CB -0.082 40.735 40.800 0.029 0.000 1.319 184 D HN 0.134 nan 8.370 nan 0.000 0.377 185 L N 2.545 123.800 121.223 0.053 0.000 2.361 185 L HA 0.467 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 1.122 43.203 42.059 0.037 0.000 1.155 185 L HN -0.076 nan 8.230 nan 0.000 0.452 186 V N 6.890 126.568 119.914 -0.393 0.000 2.495 186 V HA 0.482 4.602 4.120 0.000 0.000 0.298 186 V C 0.025 175.893 176.094 -0.377 0.000 1.031 186 V CA -0.546 61.481 62.300 -0.456 0.000 0.871 186 V CB 1.710 33.019 31.823 -0.856 0.000 0.988 186 V HN 0.591 nan 8.190 nan 0.000 0.432 187 I N 4.502 124.960 120.570 -0.188 0.000 2.389 187 I HA 0.435 4.605 4.170 0.000 0.000 0.288 187 I C -0.617 175.441 176.117 -0.100 0.000 0.999 187 I CA -0.749 60.469 61.300 -0.137 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 61.581 62.300 -0.206 0.000 0.881 188 V CB 1.401 33.092 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 1.328 31.605 30.300 -0.040 0.000 1.151 189 R HN 0.500 nan 8.270 nan 0.000 0.450 190 F N 3.145 122.917 119.950 -0.297 0.000 2.412 190 F HA 0.408 4.935 4.527 -0.000 0.000 0.348 190 F C 0.202 175.652 175.800 -0.583 0.000 1.102 190 F CA 0.018 57.894 58.000 -0.206 0.000 1.196 190 F CB 0.466 39.481 39.000 0.024 0.000 1.144 190 F HN 0.318 nan 8.300 nan 0.000 0.541 191 F N -0.228 119.907 119.950 0.308 0.000 2.726 191 F HA 0.756 5.283 4.527 -0.000 0.000 0.324 191 F C 0.619 176.510 175.800 0.152 0.000 1.140 191 F CA -0.691 57.422 58.000 0.188 0.000 0.964 191 F CB 1.112 40.185 39.000 0.122 0.000 1.399 191 F HN 0.721 nan 8.300 nan 0.000 0.491 192 G N 0.572 109.571 108.800 0.331 0.000 2.632 192 G HA2 0.124 4.084 3.960 0.000 0.000 0.224 192 G HA3 0.124 4.084 3.960 0.000 0.000 0.224 192 G C -1.189 173.787 174.900 0.125 0.000 1.341 192 G CA -0.467 44.740 45.100 0.179 0.000 0.880 192 G HN 0.938 nan 8.290 nan 0.000 0.566 193 S N -1.135 114.600 115.700 0.058 0.000 2.614 193 S HA 0.588 5.058 4.470 0.000 0.000 0.275 193 S C -0.158 174.410 174.600 -0.053 0.000 1.161 193 S CA -0.298 57.916 58.200 0.022 0.000 0.969 193 S CB 1.997 65.209 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 0.240 176.174 176.094 -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 -0.472 0.000 0.988 194 V HN 1.026 nan 8.190 nan 0.000 0.469 195 S N 2.044 117.564 115.700 -0.299 0.000 2.570 195 S HA 0.518 4.988 4.470 0.000 0.000 0.270 195 S C -0.522 173.899 174.600 -0.297 0.000 1.149 195 S CA -0.847 57.192 58.200 -0.268 0.000 0.837 195 S CB 1.176 64.266 63.200 -0.183 0.000 1.124 195 S HN 0.879 nan 8.310 nan 0.000 0.465 196 N N -0.542 117.992 118.700 -0.275 0.000 2.696 196 N HA -0.179 4.561 4.740 0.000 0.000 0.256 196 N C -1.095 174.206 175.510 -0.347 0.000 1.031 196 N CA 0.899 53.785 53.050 -0.272 0.000 0.730 196 N CB -1.377 36.983 38.487 -0.211 0.000 0.894 196 N HN 0.754 nan 8.380 nan 0.000 0.544 197 I N -0.122 120.190 120.570 -0.430 0.000 2.894 197 I HA 0.364 4.534 4.170 0.000 0.000 0.302 197 I C -1.061 174.802 176.117 -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 39.567 38.000 -0.791 0.000 1.242 197 I HN 0.114 nan 8.210 nan 0.000 0.430 198 Q N 4.375 123.963 119.800 -0.354 0.000 2.387 198 Q HA 0.473 4.813 4.340 0.000 0.000 0.273 198 Q C -1.107 175.017 176.000 0.206 0.000 1.089 198 Q CA -1.186 54.525 55.803 -0.153 0.000 0.824 198 Q CB 2.065 30.541 28.738 -0.437 0.000 1.367 198 Q HN 0.524 nan 8.270 nan 0.000 0.443 199 K N -0.196 120.360 120.400 0.259 0.000 2.484 199 K HA 0.236 4.556 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 0.689 57.056 56.287 0.134 0.000 1.029 199 K CB 0.063 32.691 32.500 0.214 0.000 0.902 199 K HN 0.834 nan 8.250 nan 0.000 0.481 200 G N 2.224 110.452 108.800 -0.953 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 -0.678 173.909 174.900 -0.521 0.000 0.982 200 G CA -0.001 44.401 45.100 -1.163 0.000 0.632 200 G HN 0.684 nan 8.290 nan 0.000 0.529 201 W N 1.146 122.233 121.300 -0.356 0.000 2.316 201 W HA 0.619 5.279 4.660 0.000 0.000 0.321 201 W C 0.627 177.056 176.519 -0.151 0.000 1.203 201 W CA -0.757 56.478 57.345 -0.184 0.000 1.214 201 W CB 0.422 29.810 29.460 -0.120 0.000 1.169 201 W HN 0.248 nan 8.180 nan 0.000 0.561 202 N N 2.643 121.383 118.700 0.067 0.000 2.513 202 N HA 0.095 4.835 4.740 0.000 0.000 0.268 202 N C -0.003 175.580 175.510 0.121 0.000 1.180 202 N CA -0.376 52.702 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 0.126 nan 8.380 nan 0.000 0.455 203 M N 2.050 121.702 119.600 0.087 0.000 2.238 203 M HA 0.017 4.497 4.480 0.000 0.000 0.347 203 M C 1.401 177.776 176.300 0.126 0.000 1.173 203 M CA 0.145 55.494 55.300 0.082 0.000 1.147 203 M CB 0.633 33.279 32.600 0.076 0.000 1.547 203 M HN 0.720 nan 8.290 nan 0.000 0.455 204 S N 0.804 116.556 115.700 0.087 0.000 2.603 204 S HA 0.078 4.548 4.470 0.000 0.000 0.229 204 S C 0.909 175.573 174.600 0.107 0.000 0.972 204 S CA 0.313 58.571 58.200 0.097 0.000 0.935 204 S CB -0.390 62.835 63.200 0.041 0.000 0.769 204 S HN 0.840 nan 8.310 nan 0.000 0.536 205 G N 0.732 109.610 108.800 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 44.585 45.100 0.125 0.000 1.020 205 G HN 0.286 nan 8.290 nan 0.000 0.586 206 T N 0.968 115.624 114.554 0.170 0.000 2.916 206 T HA 0.178 4.528 4.350 0.000 0.000 0.303 206 T C -0.671 174.240 174.700 0.352 0.000 1.025 206 T CA 0.185 62.402 62.100 0.196 0.000 1.142 206 T CB 0.519 69.456 68.868 0.115 0.000 0.947 206 T HN 0.258 nan 8.240 nan 0.000 0.544 207 W N 1.928 123.252 121.300 0.039 0.000 2.215 207 W HA 0.419 5.079 4.660 -0.000 0.000 0.342 207 W C -0.157 176.393 176.519 0.051 0.000 1.237 207 W CA -1.316 56.059 57.345 0.049 0.000 1.283 207 W CB 0.087 29.575 29.460 0.047 0.000 1.131 207 W HN 0.292 nan 8.180 nan 0.000 0.606 208 V N 3.653 123.715 119.914 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 0.174 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 3.369 123.876 120.400 0.178 0.000 2.472 209 D HA 0.032 4.672 4.640 0.000 0.000 0.237 209 D C 1.213 177.667 176.300 0.256 0.000 1.141 209 D CA 0.080 54.202 54.000 0.203 0.000 0.875 209 D CB 0.431 41.344 40.800 0.188 0.000 1.192 209 D HN 0.472 nan 8.370 nan 0.000 0.450 210 R N 2.555 123.177 120.500 0.203 0.000 2.134 210 R HA -0.181 4.159 4.340 0.000 0.000 0.248 210 R C -0.904 175.502 176.300 0.177 0.000 1.143 210 R CA 1.577 57.782 56.100 0.174 0.000 0.957 210 R CB -0.784 29.593 30.300 0.128 0.000 0.867 210 R HN 0.382 nan 8.270 nan 0.000 0.441 211 P HA -0.101 nan 4.420 nan 0.000 0.228 211 P C 0.205 177.492 177.300 -0.022 0.000 1.151 211 P CA 1.236 64.382 63.100 0.076 0.000 0.770 211 P CB 0.056 31.790 31.700 0.057 0.000 0.786 212 F N -1.481 118.537 119.950 0.112 0.000 2.678 212 F HA 0.201 4.728 4.527 0.000 0.000 0.305 212 F C 1.195 177.125 175.800 0.217 0.000 1.090 212 F CA -0.406 57.687 58.000 0.155 0.000 1.272 212 F CB 0.135 39.224 39.000 0.149 0.000 1.060 212 F HN -0.391 nan 8.300 nan 0.000 0.576 213 R N 2.752 123.428 120.500 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 -0.065 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 -0.225 62.957 63.100 0.136 0.000 0.802 214 P CB 1.127 32.828 31.700 0.002 0.000 1.035 215 A N 1.158 124.031 122.820 0.088 0.000 1.968 215 A HA 0.294 4.614 4.320 0.000 0.000 0.217 215 A C 1.185 178.793 177.584 0.040 0.000 1.169 215 A CA 1.538 53.611 52.037 0.060 0.000 0.638 215 A CB -0.794 18.241 19.000 0.059 0.000 0.812 215 A HN 0.744 nan 8.150 nan 0.000 0.446 216 A N -1.383 121.458 122.820 0.036 0.000 2.413 216 A HA 0.582 4.902 4.320 0.000 0.000 0.307 216 A C -0.171 177.404 177.584 -0.014 0.000 1.087 216 A CA -0.321 51.725 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 -0.023 0.000 2.644 217 V HA 0.141 4.261 4.120 0.000 0.000 0.305 217 V C -0.591 175.468 176.094 -0.059 0.000 1.053 217 V CA 0.717 62.993 62.300 -0.041 0.000 1.186 217 V CB 0.511 32.325 31.823 -0.014 0.000 0.895 217 V HN 0.769 nan 8.190 nan 0.000 0.490 218 Q N 4.993 124.726 119.800 -0.111 0.000 2.333 218 Q HA 0.432 4.772 4.340 0.000 0.000 0.268 218 Q C -0.607 175.362 176.000 -0.052 0.000 1.007 218 Q CA -0.227 55.499 55.803 -0.129 0.000 0.810 218 Q CB 1.899 30.434 28.738 -0.337 0.000 1.264 218 Q HN 0.782 nan 8.270 nan 0.000 0.452 219 S N 3.401 119.095 115.700 -0.011 0.000 2.430 219 S HA 0.494 4.964 4.470 0.000 0.000 0.289 219 S C 0.053 174.681 174.600 0.047 0.000 1.143 219 S CA -0.508 57.731 58.200 0.065 0.000 1.067 219 S CB 0.275 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 3.759 125.077 121.223 0.158 0.000 2.298 220 L HA 0.484 4.824 4.340 0.000 0.000 0.284 220 L C -0.400 176.560 176.870 0.151 0.000 1.013 220 L CA -0.974 53.966 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 2.402 122.318 119.914 0.003 0.000 2.555 221 V HA 0.543 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 -0.086 62.106 62.300 -0.180 0.000 1.026 221 V CB 1.042 32.767 31.823 -0.164 0.000 0.981 221 V HN 0.906 nan 8.190 nan 0.000 0.480 222 G N 2.480 110.698 108.800 -0.970 0.000 2.630 222 G HA2 0.584 4.544 3.960 0.000 0.000 0.296 222 G HA3 0.584 4.544 3.960 0.000 0.000 0.296 222 G C -1.492 172.813 174.900 -0.991 0.000 1.285 222 G CA -0.461 43.868 45.100 -1.286 0.000 0.958 222 G HN 0.747 nan 8.290 nan 0.000 0.479 223 H N -0.016 118.741 119.070 -0.523 0.000 2.679 223 H HA 0.443 4.999 4.556 0.000 0.000 0.360 223 H C -1.191 174.100 175.328 -0.062 0.000 1.105 223 H CA -0.614 55.288 56.048 -0.244 0.000 1.196 223 H CB 1.769 31.470 29.762 -0.102 0.000 1.636 223 H HN 0.198 nan 8.280 nan 0.000 0.531 224 F N 2.614 122.315 119.950 -0.415 0.000 2.438 224 F HA 0.281 4.808 4.527 0.000 0.000 0.360 224 F C 1.070 176.665 175.800 -0.343 0.000 1.118 224 F CA -0.353 57.507 58.000 -0.233 0.000 1.164 224 F CB 0.560 39.488 39.000 -0.121 0.000 1.131 224 F HN 0.538 nan 8.300 nan 0.000 0.527 225 A N 3.080 125.968 122.820 0.113 0.000 2.561 225 A HA 0.390 4.710 4.320 0.000 0.000 0.251 225 A C 1.364 179.021 177.584 0.122 0.000 1.062 225 A CA 0.611 52.737 52.037 0.150 0.000 0.761 225 A CB -0.857 18.237 19.000 0.157 0.000 0.986 225 A HN 1.598 nan 8.150 nan 0.000 0.510 226 G N 2.389 111.280 108.800 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 0.730 45.902 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 4.882 4.340 0.000 0.000 0.257 227 R C -0.467 175.939 176.300 0.177 0.000 1.107 227 R CA -0.895 55.258 56.100 0.088 0.000 0.999 227 R CB 0.794 31.120 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 -0.107 176.317 176.300 0.206 0.000 1.093 228 D CA 0.459 54.584 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 0.502 nan 8.370 nan 0.000 0.507 229 T N -1.465 113.200 114.554 0.185 0.000 2.928 229 T HA 0.654 5.005 4.350 0.000 0.000 0.284 229 T C 0.375 175.255 174.700 0.300 0.000 1.008 229 T CA -0.671 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 0.944 116.808 115.700 0.272 0.000 2.704 230 S HA 0.921 5.391 4.470 0.000 0.000 0.296 230 S C -0.992 173.651 174.600 0.071 0.000 1.138 230 S CA -1.063 57.163 58.200 0.044 0.000 0.875 230 S CB 1.389 64.592 63.200 0.005 0.000 1.151 230 S HN 1.150 nan 8.310 nan 0.000 0.500 231 F N -1.770 117.992 119.950 -0.315 0.000 2.715 231 F HA 0.815 5.342 4.527 0.000 0.000 0.318 231 F C -0.872 174.734 175.800 -0.324 0.000 1.141 231 F CA -0.947 56.817 58.000 -0.393 0.000 0.950 231 F CB 1.237 39.813 39.000 -0.707 0.000 1.374 231 F HN 1.040 nan 8.300 nan 0.000 0.477 232 H N 0.555 119.427 119.070 -0.330 0.000 3.012 232 H HA 0.724 5.280 4.556 0.000 0.000 0.367 232 H C -1.993 173.272 175.328 -0.105 0.000 1.211 232 H CA -1.001 54.892 56.048 -0.258 0.000 1.139 232 H CB 2.232 31.891 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 -1.221 175.031 176.117 0.224 0.000 1.044 233 I CA -0.808 60.547 61.300 0.091 0.000 1.064 233 I CB 2.294 40.428 38.000 0.224 0.000 1.249 233 I HN 0.300 nan 8.210 nan 0.000 0.433 234 D N 5.243 125.767 120.400 0.206 0.000 2.303 234 D HA 0.511 5.151 4.640 0.000 0.000 0.236 234 D C -0.487 175.847 176.300 0.056 0.000 1.068 234 D CA 0.073 54.178 54.000 0.176 0.000 0.830 234 D CB 2.039 42.994 40.800 0.260 0.000 1.109 234 D HN 0.497 nan 8.370 nan 0.000 0.496 235 I N 3.112 123.669 120.570 -0.023 0.000 2.291 235 I HA 0.131 4.301 4.170 0.000 0.000 0.292 235 I C 0.397 176.443 176.117 -0.118 0.000 1.064 235 I CA -0.602 60.639 61.300 -0.099 0.000 1.269 235 I CB 0.325 38.213 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 0.184 4.924 4.740 0.000 0.000 0.274 236 N C -1.743 173.719 175.510 -0.081 0.000 1.189 236 N CA -1.445 51.544 53.050 -0.102 0.000 0.975 236 N CB 0.923 39.328 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 0.759 178.076 177.300 0.029 0.000 1.144 237 P CA 1.188 64.289 63.100 0.003 0.000 0.800 237 P CB 0.137 31.847 31.700 0.016 0.000 0.772 238 N N -1.205 117.499 118.700 0.008 0.000 2.515 238 N HA 0.017 4.757 4.740 0.000 0.000 0.185 238 N C 1.347 176.930 175.510 0.123 0.000 1.109 238 N CA 1.189 54.288 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 0.217 nan 8.380 nan 0.000 0.450 239 G N -0.577 108.214 108.800 -0.015 0.000 2.213 239 G HA2 -0.282 3.678 3.960 0.000 0.000 0.226 239 G HA3 -0.282 3.678 3.960 0.000 0.000 0.226 239 G C 0.112 174.826 174.900 -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 0.080 115.221 115.700 -0.932 0.000 2.579 240 S HA 0.664 5.134 4.470 0.000 0.000 0.275 240 S C 0.131 174.390 174.600 -0.569 0.000 1.345 240 S CA -0.140 57.208 58.200 -1.420 0.000 1.031 240 S CB 1.462 63.666 63.200 -1.659 0.000 0.892 240 S HN 0.698 nan 8.310 nan 0.000 0.529 241 I N 1.815 122.149 120.570 -0.393 0.000 2.418 241 I HA 0.288 4.458 4.170 0.000 0.000 0.287 241 I C -0.313 175.760 176.117 -0.074 0.000 1.008 241 I CA -0.456 60.769 61.300 -0.126 0.000 1.104 241 I CB 2.099 40.100 38.000 0.001 0.000 1.264 241 I HN 0.624 nan 8.210 nan 0.000 0.438 242 T N 5.013 119.542 114.554 -0.041 0.000 2.795 242 T HA 0.170 4.521 4.350 0.000 0.000 0.282 242 T C -0.563 174.064 174.700 -0.121 0.000 0.980 242 T CA -0.377 61.662 62.100 -0.101 0.000 1.012 242 T CB 1.161 69.965 68.868 -0.107 0.000 0.936 242 T HN 0.453 nan 8.240 nan 0.000 0.457 243 W N 3.797 124.884 121.300 -0.354 0.000 2.304 243 W HA 0.234 4.894 4.660 0.000 0.000 0.313 243 W C -1.197 174.994 176.519 -0.547 0.000 1.323 243 W CA -0.888 56.272 57.345 -0.308 0.000 1.223 243 W CB 0.533 29.871 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 -0.871 0.000 2.407 244 W HA 0.271 4.931 4.660 0.000 0.000 0.370 244 W C 0.898 176.951 176.519 -0.777 0.000 0.928 244 W CA -0.464 56.402 57.345 -0.798 0.000 2.005 244 W CB 0.432 29.262 29.460 -1.050 0.000 1.171 244 W HN 0.396 nan 8.180 nan 0.000 0.572 245 G N 0.578 108.734 108.800 -1.073 0.000 2.532 245 G HA2 0.594 4.554 3.960 0.000 0.000 0.291 245 G HA3 0.594 4.554 3.960 0.000 0.000 0.291 245 G C -0.093 174.900 174.900 0.155 0.000 1.349 245 G CA -0.394 44.483 45.100 -0.372 0.000 1.038 245 G HN 0.089 nan 8.290 nan 0.000 0.518 246 A N -0.527 122.502 122.820 0.348 0.000 2.327 246 A HA 0.460 4.780 4.320 0.000 0.000 0.255 246 A C 0.428 178.233 177.584 0.368 0.000 1.099 246 A CA -0.502 51.715 52.037 0.300 0.000 0.801 246 A CB 0.019 19.140 19.000 0.202 0.000 1.062 246 A HN 0.572 nan 8.150 nan 0.000 0.496 247 N N -0.019 118.793 118.700 0.187 0.000 2.492 247 N HA 0.290 5.030 4.740 0.000 0.000 0.262 247 N C -0.640 174.859 175.510 -0.018 0.000 1.202 247 N CA 0.526 53.615 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 0.473 nan 8.380 nan 0.000 0.454 248 I N 1.219 121.706 120.570 -0.138 0.000 2.433 248 I HA 0.183 4.353 4.170 0.000 0.000 0.292 248 I C 0.224 176.216 176.117 -0.209 0.000 1.001 248 I CA -1.120 60.060 61.300 -0.199 0.000 1.119 248 I CB 1.598 39.419 38.000 -0.298 0.000 1.289 248 I HN 0.490 nan 8.210 nan 0.000 0.438 249 D N 5.120 125.416 120.400 -0.173 0.000 2.447 249 D HA 0.099 4.739 4.640 0.000 0.000 0.265 249 D C 1.078 177.283 176.300 -0.158 0.000 1.250 249 D CA -0.619 53.289 54.000 -0.153 0.000 1.046 249 D CB 0.582 41.311 40.800 -0.119 0.000 1.095 249 D HN 0.616 nan 8.370 nan 0.000 0.555 250 K N -1.068 119.252 120.400 -0.132 0.000 2.089 250 K HA -0.133 4.187 4.320 0.000 0.000 0.210 250 K C 0.337 176.870 176.600 -0.112 0.000 1.048 250 K CA 1.121 57.337 56.287 -0.118 0.000 0.926 250 K CB -1.183 31.261 32.500 -0.094 0.000 0.714 250 K HN 0.359 nan 8.250 nan 0.000 0.448 251 T N 4.221 118.710 114.554 -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 -1.145 60.895 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 0.383 nan 4.420 nan 0.000 0.275 252 P C -0.545 176.700 177.300 -0.091 0.000 1.227 252 P CA -0.426 62.613 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 1.197 121.709 120.570 -0.096 0.000 2.436 253 I HA 0.491 4.661 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 1.846 39.673 38.000 -0.288 0.000 1.266 253 I HN 0.269 nan 8.210 nan 0.000 0.434 254 A N 4.189 127.087 122.820 0.129 0.000 2.511 254 A HA 0.437 4.757 4.320 0.000 0.000 0.242 254 A C 0.397 178.128 177.584 0.246 0.000 1.069 254 A CA 0.120 52.255 52.037 0.163 0.000 0.763 254 A CB -0.209 18.877 19.000 0.142 0.000 1.001 254 A HN 0.764 nan 8.150 nan 0.000 0.498 255 T N 1.695 116.354 114.554 0.174 0.000 2.786 255 T HA 0.781 5.131 4.350 0.000 0.000 0.283 255 T C -0.309 174.498 174.700 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 70.085 68.868 -0.069 0.000 0.934 255 T HN 0.680 nan 8.240 nan 0.000 0.440 256 R N 1.275 121.889 120.500 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 55.514 56.100 0.112 0.000 0.944 256 R CB 1.878 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 0.793 109.655 108.800 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 -0.149 118.510 118.700 -0.068 0.000 2.483 258 N HA 0.659 5.399 4.740 0.000 0.000 0.267 258 N C 0.229 175.671 175.510 -0.114 0.000 0.998 258 N CA 0.422 53.392 53.050 -0.134 0.000 0.918 258 N CB 1.965 40.396 38.487 -0.094 0.000 1.215 258 N HN 0.967 nan 8.380 nan 0.000 0.500 259 G N 0.242 108.945 108.800 -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 -0.800 174.058 174.900 -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 -0.077 115.585 115.700 -0.064 0.000 2.532 260 S HA 0.820 5.290 4.470 0.000 0.000 0.301 260 S C -1.122 173.442 174.600 -0.059 0.000 1.083 260 S CA -0.511 57.616 58.200 -0.123 0.000 1.025 260 S CB 1.338 64.417 63.200 -0.202 0.000 1.056 260 S HN 0.824 nan 8.310 nan 0.000 0.494 261 Y N -0.827 119.336 120.300 -0.228 0.000 2.609 261 Y HA 0.799 5.349 4.550 0.000 0.000 0.336 261 Y C -2.050 173.715 175.900 -0.224 0.000 1.129 261 Y CA -1.726 56.238 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 2.472 122.524 119.950 0.170 0.000 2.421 262 F HA 0.526 5.053 4.527 0.000 0.000 0.337 262 F C 0.980 176.893 175.800 0.188 0.000 1.105 262 F CA -1.089 56.956 58.000 0.075 0.000 1.049 262 F CB 1.464 40.493 39.000 0.048 0.000 1.139 262 F HN 0.603 nan 8.300 nan 0.000 0.479 263 I N 1.217 121.968 120.570 0.302 0.000 2.277 263 I HA -0.119 4.051 4.170 0.000 0.000 0.243 263 I C 1.083 177.297 176.117 0.163 0.000 1.094 263 I CA 0.981 62.425 61.300 0.241 0.000 1.393 263 I CB -0.120 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 0.037 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