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 3bbj_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXVPXTRFDS ATEVVRVGEN RYAVELDPGY LIGTAXNGGY LXTVLQRSAL DATA SEQUENCE AESDHLHAVS SSYHFHRPAS SGPAEIETRV LKRGRTVTTV QTTLFQEGRT DATA SEQUENCE ILTGTLATAT LDPHAEPRYA APQPAIPPQH QCRRVDPXXX XXXDDGFLAR DATA SEQUENCE VDVDFSPDSY AALARERTVT TPELCGYVDL SARDGGSAKD PLAFLPLAVD DATA SEQUENCE ALPPIVSLLV DWSWAPTVEL TWHLRAIPEP GPLAFRSTCA LVSDGWFDEN DATA SEQUENCE VDLWDARGRL VAQSRQLARV GR 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.901 174.900 0.001 0.000 0.946 0 G CA 0.000 45.101 45.100 0.001 0.000 0.502 6 R N -0.288 120.300 120.500 0.147 0.000 2.083 6 R HA -0.063 4.277 4.340 -0.000 0.000 0.237 6 R C 2.059 178.527 176.300 0.280 0.000 1.137 6 R CA 2.117 58.329 56.100 0.185 0.000 0.951 6 R CB -0.585 29.820 30.300 0.174 0.000 0.851 6 R HN 0.587 nan 8.270 nan 0.000 0.434 7 F N 2.122 122.183 119.950 0.185 0.000 2.120 7 F HA -0.280 4.247 4.527 -0.000 0.000 0.300 7 F C 1.665 177.538 175.800 0.122 0.000 1.095 7 F CA 2.082 60.202 58.000 0.200 0.000 1.249 7 F CB -0.274 38.819 39.000 0.155 0.000 0.995 7 F HN 0.123 nan 8.300 nan 0.000 0.480 8 D N -0.427 120.046 120.400 0.123 0.000 2.123 8 D HA -0.161 4.478 4.640 -0.000 0.000 0.196 8 D C 2.467 178.738 176.300 -0.047 0.000 0.992 8 D CA 1.747 55.752 54.000 0.009 0.000 0.833 8 D CB -0.474 40.376 40.800 0.084 0.000 0.954 8 D HN 0.297 nan 8.370 nan 0.000 0.455 9 S N 0.275 115.984 115.700 0.014 0.000 2.362 9 S HA 0.005 4.475 4.470 -0.000 0.000 0.221 9 S C 2.113 176.722 174.600 0.015 0.000 1.032 9 S CA 0.807 59.019 58.200 0.021 0.000 0.973 9 S CB -0.070 63.162 63.200 0.054 0.000 0.849 9 S HN 0.338 nan 8.310 nan 0.000 0.465 10 A N 1.387 124.239 122.820 0.053 0.000 1.972 10 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 10 A C 2.143 179.738 177.584 0.019 0.000 1.169 10 A CA 1.944 54.053 52.037 0.119 0.000 0.635 10 A CB -0.871 18.290 19.000 0.268 0.000 0.810 10 A HN 0.594 nan 8.150 nan 0.000 0.446 11 T N -0.863 113.553 114.554 -0.229 0.000 3.145 11 T HA 0.213 4.563 4.350 -0.000 0.000 0.255 11 T C 0.368 174.897 174.700 -0.285 0.000 1.039 11 T CA 0.097 61.943 62.100 -0.424 0.000 0.928 11 T CB -0.433 67.946 68.868 -0.815 0.000 1.029 11 T HN 0.695 nan 8.240 nan 0.000 0.554 12 E N 1.611 121.716 120.200 -0.158 0.000 2.366 12 E HA 0.437 4.787 4.350 -0.000 0.000 0.266 12 E C -0.309 176.258 176.600 -0.054 0.000 1.051 12 E CA -1.049 55.296 56.400 -0.091 0.000 0.884 12 E CB 1.480 31.154 29.700 -0.043 0.000 1.006 12 E HN 0.261 nan 8.360 nan 0.000 0.417 13 V N -0.035 119.864 119.914 -0.025 0.000 2.604 13 V HA 0.577 4.696 4.120 -0.000 0.000 0.305 13 V C -0.352 175.815 176.094 0.122 0.000 1.043 13 V CA -1.033 61.287 62.300 0.034 0.000 0.888 13 V CB 1.569 33.385 31.823 -0.013 0.000 0.995 13 V HN 0.556 nan 8.190 nan 0.000 0.429 14 V N 4.252 124.256 119.914 0.149 0.000 2.435 14 V HA 0.519 4.638 4.120 -0.000 0.000 0.290 14 V C 0.430 176.600 176.094 0.127 0.000 1.030 14 V CA -0.682 61.692 62.300 0.124 0.000 0.881 14 V CB 1.548 33.404 31.823 0.056 0.000 0.983 14 V HN 1.023 nan 8.190 nan 0.000 0.445 15 R N 3.061 123.571 120.500 0.017 0.000 2.296 15 R HA 0.276 4.616 4.340 -0.000 0.000 0.323 15 R C 0.649 176.805 176.300 -0.239 0.000 1.067 15 R CA -0.049 55.825 56.100 -0.377 0.000 0.946 15 R CB 0.956 31.026 30.300 -0.384 0.000 0.991 15 R HN 0.747 nan 8.270 nan 0.000 0.448 16 V N 1.299 121.059 119.914 -0.257 0.000 3.660 16 V HA 0.499 4.619 4.120 -0.000 0.000 0.276 16 V C 0.622 176.627 176.094 -0.148 0.000 1.317 16 V CA 0.663 62.878 62.300 -0.143 0.000 1.097 16 V CB 0.238 32.011 31.823 -0.082 0.000 0.863 16 V HN 0.829 nan 8.190 nan 0.000 0.438 17 G N -0.304 108.367 108.800 -0.216 0.000 2.341 17 G HA2 0.318 4.278 3.960 -0.000 0.000 0.299 17 G HA3 0.318 4.278 3.960 -0.000 0.000 0.299 17 G C -1.616 173.169 174.900 -0.191 0.000 1.274 17 G CA -0.527 44.476 45.100 -0.161 0.000 0.853 17 G HN 0.151 nan 8.290 nan 0.000 0.493 18 E N 1.041 121.171 120.200 -0.117 0.000 2.265 18 E HA 0.208 4.558 4.350 -0.000 0.000 0.272 18 E C 0.105 176.667 176.600 -0.063 0.000 1.067 18 E CA 0.022 56.372 56.400 -0.084 0.000 0.900 18 E CB -0.035 29.636 29.700 -0.048 0.000 1.017 18 E HN 0.434 nan 8.360 nan 0.000 0.431 19 N N 3.486 122.165 118.700 -0.035 0.000 2.725 19 N HA -0.200 4.540 4.740 -0.000 0.000 0.249 19 N C -1.100 174.454 175.510 0.074 0.000 1.103 19 N CA 0.796 53.888 53.050 0.070 0.000 0.707 19 N CB -0.584 37.940 38.487 0.062 0.000 1.043 19 N HN 0.541 nan 8.380 nan 0.000 0.553 20 R N 0.212 120.657 120.500 -0.092 0.000 2.515 20 R HA 0.407 4.747 4.340 -0.000 0.000 0.291 20 R C -1.171 174.964 176.300 -0.275 0.000 1.046 20 R CA -0.314 55.745 56.100 -0.068 0.000 0.914 20 R CB 1.096 31.340 30.300 -0.095 0.000 1.191 20 R HN 0.048 nan 8.270 nan 0.000 0.435 21 Y N -0.076 120.236 120.300 0.019 0.000 2.512 21 Y HA 0.666 5.216 4.550 -0.000 0.000 0.348 21 Y C 0.105 176.018 175.900 0.021 0.000 0.990 21 Y CA -0.827 57.282 58.100 0.015 0.000 1.033 21 Y CB 2.380 40.848 38.460 0.014 0.000 1.259 21 Y HN 0.639 nan 8.280 nan 0.000 0.461 22 A N 1.564 124.474 122.820 0.151 0.000 2.340 22 A HA 0.880 5.199 4.320 -0.000 0.000 0.331 22 A C -1.409 176.232 177.584 0.095 0.000 1.140 22 A CA -0.773 51.324 52.037 0.099 0.000 0.801 22 A CB 1.584 20.616 19.000 0.055 0.000 1.234 22 A HN 0.654 nan 8.150 nan 0.000 0.469 23 V N 1.038 120.997 119.914 0.074 0.000 3.048 23 V HA 0.484 4.604 4.120 -0.000 0.000 0.303 23 V C -1.445 174.688 176.094 0.065 0.000 1.214 23 V CA -0.630 61.701 62.300 0.051 0.000 0.984 23 V CB 2.216 34.048 31.823 0.016 0.000 1.054 23 V HN 0.954 nan 8.190 nan 0.000 0.430 24 E N 4.729 124.972 120.200 0.072 0.000 2.133 24 E HA 0.431 4.781 4.350 -0.000 0.000 0.274 24 E C -1.077 175.618 176.600 0.158 0.000 0.930 24 E CA -0.393 56.066 56.400 0.098 0.000 0.770 24 E CB 1.693 31.446 29.700 0.087 0.000 1.104 24 E HN 0.576 nan 8.360 nan 0.000 0.403 25 L N 3.070 124.401 121.223 0.179 0.000 2.281 25 L HA 0.169 4.509 4.340 -0.000 0.000 0.285 25 L C 0.642 177.620 176.870 0.181 0.000 1.074 25 L CA -0.476 54.535 54.840 0.285 0.000 0.817 25 L CB 0.491 42.705 42.059 0.258 0.000 1.168 25 L HN 0.294 nan 8.230 nan 0.000 0.434 26 D N 6.544 127.028 120.400 0.140 0.000 2.339 26 D HA 0.099 4.739 4.640 -0.000 0.000 0.256 26 D C -1.416 174.923 176.300 0.064 0.000 1.214 26 D CA -1.766 52.295 54.000 0.103 0.000 0.877 26 D CB 1.737 42.653 40.800 0.193 0.000 1.111 26 D HN 0.286 nan 8.370 nan 0.000 0.478 27 P HA -0.058 nan 4.420 nan 0.000 0.225 27 P C 1.291 178.601 177.300 0.016 0.000 1.148 27 P CA 0.483 63.608 63.100 0.043 0.000 0.779 27 P CB 0.149 31.871 31.700 0.037 0.000 0.780 28 G N -0.898 107.891 108.800 -0.018 0.000 2.501 28 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.220 28 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.220 28 G C 0.748 175.473 174.900 -0.292 0.000 1.114 28 G CA 0.332 45.334 45.100 -0.163 0.000 0.757 28 G HN 0.291 nan 8.290 nan 0.000 0.559 29 Y N -0.001 120.254 120.300 -0.076 0.000 2.532 29 Y HA 0.430 4.980 4.550 -0.000 0.000 0.283 29 Y C 0.973 176.919 175.900 0.077 0.000 1.181 29 Y CA -0.696 57.421 58.100 0.027 0.000 1.256 29 Y CB 0.114 38.378 38.460 -0.326 0.000 1.112 29 Y HN -0.048 nan 8.280 nan 0.000 0.521 30 L N 1.226 122.531 121.223 0.137 0.000 2.380 30 L HA 0.195 4.534 4.340 -0.000 0.000 0.273 30 L C -0.009 176.940 176.870 0.130 0.000 1.138 30 L CA 0.033 54.937 54.840 0.106 0.000 0.832 30 L CB 0.927 43.028 42.059 0.069 0.000 1.124 30 L HN 0.149 nan 8.230 nan 0.000 0.454 31 I N 3.734 124.357 120.570 0.087 0.000 2.523 31 I HA 0.355 4.524 4.170 -0.000 0.000 0.281 31 I C 0.816 176.980 176.117 0.078 0.000 1.126 31 I CA 0.017 61.372 61.300 0.091 0.000 1.187 31 I CB 0.244 38.268 38.000 0.041 0.000 1.478 31 I HN 0.937 nan 8.210 nan 0.000 0.522 32 G N 3.567 112.410 108.800 0.071 0.000 2.662 32 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.236 32 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.236 32 G C 0.707 175.638 174.900 0.052 0.000 1.212 32 G CA 0.196 45.331 45.100 0.058 0.000 0.968 32 G HN 0.420 nan 8.290 nan 0.000 0.576 33 T N -0.375 114.209 114.554 0.049 0.000 3.065 33 T HA 0.683 5.033 4.350 -0.000 0.000 0.252 33 T C 1.098 175.828 174.700 0.050 0.000 1.099 33 T CA 1.735 63.862 62.100 0.045 0.000 1.063 33 T CB 0.186 69.077 68.868 0.038 0.000 0.948 33 T HN 1.970 nan 8.240 nan 0.000 0.506 37 G N 1.521 110.284 108.800 -0.062 0.000 2.422 37 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.218 37 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.218 37 G C 1.267 176.210 174.900 0.073 0.000 1.146 37 G CA 1.438 46.596 45.100 0.097 0.000 0.769 37 G HN 0.658 nan 8.290 nan 0.000 0.547 38 G N -0.201 108.579 108.800 -0.033 0.000 2.422 38 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 38 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 38 G C 1.619 176.537 174.900 0.029 0.000 1.146 38 G CA 1.088 46.159 45.100 -0.049 0.000 0.769 38 G HN 0.446 nan 8.290 nan 0.000 0.547 39 Y N 1.154 121.449 120.300 -0.007 0.000 2.181 39 Y HA 0.077 4.627 4.550 -0.000 0.000 0.288 39 Y C 1.626 177.483 175.900 -0.073 0.000 1.146 39 Y CA 0.385 58.467 58.100 -0.030 0.000 1.164 39 Y CB -0.277 38.136 38.460 -0.078 0.000 0.982 39 Y HN 0.031 nan 8.280 nan 0.000 0.515 43 V N 2.333 122.076 119.914 -0.285 0.000 2.427 43 V HA 0.027 4.147 4.120 -0.000 0.000 0.248 43 V C 2.308 178.307 176.094 -0.158 0.000 1.051 43 V CA 1.657 63.795 62.300 -0.269 0.000 1.048 43 V CB -0.520 31.087 31.823 -0.361 0.000 0.666 43 V HN 0.408 nan 8.190 nan 0.000 0.456 44 L N -0.616 120.547 121.223 -0.100 0.000 2.072 44 L HA -0.200 4.140 4.340 -0.000 0.000 0.205 44 L C 2.574 179.445 176.870 0.002 0.000 1.079 44 L CA 1.719 56.546 54.840 -0.022 0.000 0.752 44 L CB -0.563 41.548 42.059 0.088 0.000 0.906 44 L HN 0.396 nan 8.230 nan 0.000 0.436 45 Q N 0.278 120.115 119.800 0.063 0.000 2.096 45 Q HA -0.225 4.114 4.340 -0.000 0.000 0.204 45 Q C 2.361 178.358 176.000 -0.005 0.000 0.982 45 Q CA 1.505 57.357 55.803 0.082 0.000 0.850 45 Q CB 0.101 28.941 28.738 0.170 0.000 0.901 45 Q HN 0.386 nan 8.270 nan 0.000 0.422 46 R N -0.016 120.451 120.500 -0.056 0.000 2.083 46 R HA -0.138 4.202 4.340 -0.000 0.000 0.237 46 R C 2.695 178.872 176.300 -0.205 0.000 1.137 46 R CA 1.712 57.750 56.100 -0.103 0.000 0.951 46 R CB -0.416 29.809 30.300 -0.125 0.000 0.851 46 R HN 0.390 nan 8.270 nan 0.000 0.434 47 S N 0.597 116.115 115.700 -0.303 0.000 2.382 47 S HA -0.104 4.366 4.470 -0.000 0.000 0.228 47 S C 2.218 176.603 174.600 -0.358 0.000 1.027 47 S CA 1.029 58.876 58.200 -0.588 0.000 0.991 47 S CB -0.157 62.706 63.200 -0.561 0.000 0.823 47 S HN 0.373 nan 8.310 nan 0.000 0.469 48 A N 2.133 124.851 122.820 -0.170 0.000 1.873 48 A HA 0.195 4.515 4.320 -0.000 0.000 0.215 48 A C 2.345 179.891 177.584 -0.063 0.000 1.186 48 A CA 1.384 53.368 52.037 -0.088 0.000 0.616 48 A CB -0.882 18.088 19.000 -0.050 0.000 0.823 48 A HN 0.540 nan 8.150 nan 0.000 0.442 49 L N -0.712 120.479 121.223 -0.054 0.000 2.201 49 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 49 L C 2.937 179.788 176.870 -0.032 0.000 1.105 49 L CA 0.788 55.612 54.840 -0.028 0.000 0.775 49 L CB -0.461 41.594 42.059 -0.006 0.000 0.913 49 L HN 0.434 nan 8.230 nan 0.000 0.440 50 A N -0.608 122.175 122.820 -0.061 0.000 2.067 50 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 50 A C 1.998 179.607 177.584 0.041 0.000 1.158 50 A CA 1.227 53.257 52.037 -0.011 0.000 0.661 50 A CB -0.156 18.818 19.000 -0.043 0.000 0.801 50 A HN 0.306 nan 8.150 nan 0.000 0.452 51 E N -0.268 119.943 120.200 0.018 0.000 2.474 51 E HA 0.135 4.485 4.350 -0.000 0.000 0.195 51 E C -0.052 176.554 176.600 0.010 0.000 1.039 51 E CA 0.098 56.524 56.400 0.043 0.000 0.881 51 E CB 0.305 30.037 29.700 0.054 0.000 0.970 51 E HN 0.351 nan 8.360 nan 0.000 0.486 52 S N 1.190 116.886 115.700 -0.008 0.000 2.537 52 S HA 0.135 4.605 4.470 -0.000 0.000 0.301 52 S C 0.587 175.147 174.600 -0.067 0.000 1.092 52 S CA -0.732 57.455 58.200 -0.022 0.000 1.048 52 S CB 1.101 64.305 63.200 0.007 0.000 1.053 52 S HN 0.104 nan 8.310 nan 0.000 0.501 53 D N 1.439 121.750 120.400 -0.149 0.000 2.355 53 D HA -0.016 4.624 4.640 -0.000 0.000 0.218 53 D C -0.044 176.036 176.300 -0.366 0.000 1.004 53 D CA 0.431 54.275 54.000 -0.261 0.000 0.880 53 D CB -0.051 40.545 40.800 -0.341 0.000 0.911 53 D HN 0.479 nan 8.370 nan 0.000 0.528 54 H N 0.253 119.290 119.070 -0.055 0.000 2.616 54 H HA 0.318 4.874 4.556 -0.000 0.000 0.353 54 H C 1.257 176.503 175.328 -0.137 0.000 1.170 54 H CA -0.683 55.313 56.048 -0.086 0.000 1.212 54 H CB 2.729 32.453 29.762 -0.064 0.000 1.653 54 H HN -0.112 nan 8.280 nan 0.000 0.537 55 L N 0.528 121.675 121.223 -0.126 0.000 2.249 55 L HA 0.042 4.382 4.340 -0.000 0.000 0.207 55 L C 0.120 176.772 176.870 -0.364 0.000 1.090 55 L CA 0.818 55.440 54.840 -0.363 0.000 0.802 55 L CB -0.059 41.581 42.059 -0.699 0.000 0.947 55 L HN 0.483 nan 8.230 nan 0.000 0.453 56 H N -1.338 117.763 119.070 0.051 0.000 2.679 56 H HA 0.549 5.105 4.556 -0.000 0.000 0.367 56 H C -0.307 175.013 175.328 -0.014 0.000 1.162 56 H CA -0.755 55.309 56.048 0.025 0.000 1.181 56 H CB 1.563 31.333 29.762 0.015 0.000 1.693 56 H HN -0.012 nan 8.280 nan 0.000 0.538 57 A N 2.256 125.139 122.820 0.105 0.000 2.506 57 A HA 0.309 4.629 4.320 -0.000 0.000 0.320 57 A C 0.638 178.105 177.584 -0.195 0.000 1.424 57 A CA -0.429 51.580 52.037 -0.047 0.000 1.044 57 A CB -0.400 18.592 19.000 -0.013 0.000 1.140 57 A HN 0.614 nan 8.150 nan 0.000 0.538 58 V N 1.663 121.475 119.914 -0.170 0.000 2.500 58 V HA 0.024 4.143 4.120 -0.000 0.000 0.243 58 V C 0.924 176.865 176.094 -0.255 0.000 1.039 58 V CA 1.612 63.800 62.300 -0.187 0.000 1.053 58 V CB 0.054 31.817 31.823 -0.099 0.000 0.695 58 V HN 0.689 nan 8.190 nan 0.000 0.463 59 S N -0.062 115.492 115.700 -0.243 0.000 2.647 59 S HA 0.570 5.039 4.470 -0.000 0.000 0.300 59 S C -0.553 173.812 174.600 -0.391 0.000 1.129 59 S CA -0.366 57.699 58.200 -0.224 0.000 1.029 59 S CB 1.885 65.103 63.200 0.030 0.000 1.007 59 S HN 0.288 nan 8.310 nan 0.000 0.484 60 S N 2.589 117.925 115.700 -0.607 0.000 2.596 60 S HA 0.584 5.054 4.470 -0.000 0.000 0.318 60 S C -0.296 174.015 174.600 -0.481 0.000 1.097 60 S CA -0.858 57.009 58.200 -0.555 0.000 1.080 60 S CB 1.286 64.206 63.200 -0.467 0.000 0.991 60 S HN 0.729 nan 8.310 nan 0.000 0.471 61 S N 2.740 118.143 115.700 -0.494 0.000 2.449 61 S HA 0.763 5.233 4.470 -0.000 0.000 0.310 61 S C -1.280 173.063 174.600 -0.429 0.000 1.096 61 S CA -0.656 57.356 58.200 -0.313 0.000 1.095 61 S CB 0.471 63.579 63.200 -0.154 0.000 1.007 61 S HN 0.563 nan 8.310 nan 0.000 0.474 62 Y N 1.017 121.252 120.300 -0.109 0.000 2.406 62 Y HA 0.433 4.983 4.550 -0.000 0.000 0.340 62 Y C 0.323 176.040 175.900 -0.305 0.000 0.975 62 Y CA -0.749 57.225 58.100 -0.209 0.000 1.056 62 Y CB 1.786 40.078 38.460 -0.279 0.000 1.210 62 Y HN 0.712 nan 8.280 nan 0.000 0.448 63 H N 3.876 122.831 119.070 -0.192 0.000 2.539 63 H HA 0.329 4.885 4.556 -0.000 0.000 0.332 63 H C -1.412 173.560 175.328 -0.594 0.000 1.031 63 H CA -0.768 55.143 56.048 -0.228 0.000 1.206 63 H CB 1.358 31.006 29.762 -0.189 0.000 1.446 63 H HN 0.497 nan 8.280 nan 0.000 0.496 64 F N 3.319 123.113 119.950 -0.259 0.000 2.371 64 F HA 0.159 4.686 4.527 -0.000 0.000 0.363 64 F C 1.489 177.136 175.800 -0.255 0.000 1.122 64 F CA -0.448 57.404 58.000 -0.247 0.000 1.129 64 F CB 0.684 39.611 39.000 -0.122 0.000 1.173 64 F HN 0.583 nan 8.300 nan 0.000 0.489 65 H N 2.553 121.702 119.070 0.132 0.000 2.388 65 H HA 0.307 4.863 4.556 -0.000 0.000 0.304 65 H C 0.482 175.854 175.328 0.074 0.000 1.049 65 H CA 0.718 56.816 56.048 0.083 0.000 1.371 65 H CB 0.419 30.191 29.762 0.016 0.000 1.436 65 H HN 0.412 nan 8.280 nan 0.000 0.544 66 R N 0.211 120.816 120.500 0.174 0.000 2.739 66 R HA 0.330 4.670 4.340 -0.000 0.000 0.271 66 R C -2.738 173.625 176.300 0.104 0.000 1.010 66 R CA -1.830 54.337 56.100 0.113 0.000 0.897 66 R CB 2.133 32.487 30.300 0.090 0.000 1.236 66 R HN 0.034 nan 8.270 nan 0.000 0.466 67 P HA 0.194 nan 4.420 nan 0.000 0.275 67 P C -1.151 176.195 177.300 0.076 0.000 1.228 67 P CA -0.289 62.857 63.100 0.077 0.000 0.786 67 P CB 1.254 32.985 31.700 0.052 0.000 0.927 68 A N 2.472 125.344 122.820 0.086 0.000 2.295 68 A HA 0.632 4.952 4.320 -0.000 0.000 0.318 68 A C 0.185 177.820 177.584 0.084 0.000 1.134 68 A CA -0.363 51.726 52.037 0.087 0.000 0.827 68 A CB 0.540 19.601 19.000 0.101 0.000 1.136 68 A HN 0.520 nan 8.150 nan 0.000 0.493 69 S N -0.246 115.503 115.700 0.081 0.000 2.739 69 S HA 0.650 5.119 4.470 -0.000 0.000 0.306 69 S C 0.568 175.220 174.600 0.086 0.000 1.115 69 S CA -0.173 58.072 58.200 0.075 0.000 0.985 69 S CB 1.397 64.633 63.200 0.061 0.000 1.133 69 S HN 1.167 nan 8.310 nan 0.000 0.541 70 S N 0.303 116.050 115.700 0.078 0.000 2.596 70 S HA 0.666 5.136 4.470 -0.000 0.000 0.260 70 S C 0.678 175.326 174.600 0.079 0.000 1.336 70 S CA 0.095 58.345 58.200 0.083 0.000 0.993 70 S CB -0.223 63.017 63.200 0.067 0.000 0.923 70 S HN 1.818 nan 8.310 nan 0.000 0.567 71 G N 0.044 108.894 108.800 0.084 0.000 2.566 71 G HA2 0.032 3.992 3.960 -0.000 0.000 0.599 71 G HA3 0.032 3.992 3.960 -0.000 0.000 0.599 71 G C -3.323 171.627 174.900 0.084 0.000 1.292 71 G CA -0.595 44.550 45.100 0.074 0.000 0.922 71 G HN 0.786 nan 8.290 nan 0.000 0.514 72 P HA 0.478 nan 4.420 nan 0.000 0.268 72 P C 0.005 177.355 177.300 0.084 0.000 1.208 72 P CA 1.036 64.180 63.100 0.073 0.000 0.777 72 P CB 1.241 32.976 31.700 0.059 0.000 0.875 73 A N 1.385 124.259 122.820 0.089 0.000 2.609 73 A HA 0.656 4.976 4.320 -0.000 0.000 0.291 73 A C -1.030 176.624 177.584 0.115 0.000 1.096 73 A CA -0.565 51.536 52.037 0.108 0.000 0.684 73 A CB 1.619 20.681 19.000 0.104 0.000 1.282 73 A HN 0.568 nan 8.150 nan 0.000 0.412 74 E N 0.935 121.231 120.200 0.161 0.000 2.266 74 E HA 0.692 5.042 4.350 -0.000 0.000 0.268 74 E C -1.492 175.266 176.600 0.263 0.000 0.879 74 E CA -0.507 55.993 56.400 0.166 0.000 0.762 74 E CB 1.740 31.501 29.700 0.102 0.000 1.199 74 E HN 0.515 nan 8.360 nan 0.000 0.422 75 I N 0.939 121.650 120.570 0.236 0.000 2.474 75 I HA 0.322 4.492 4.170 -0.000 0.000 0.294 75 I C -0.211 176.079 176.117 0.288 0.000 1.005 75 I CA -0.749 60.710 61.300 0.264 0.000 1.113 75 I CB 2.025 40.128 38.000 0.172 0.000 1.289 75 I HN 0.518 nan 8.210 nan 0.000 0.436 76 E N 4.166 124.558 120.200 0.320 0.000 2.191 76 E HA 0.412 4.762 4.350 -0.000 0.000 0.263 76 E C -0.885 175.840 176.600 0.208 0.000 0.881 76 E CA -0.522 56.033 56.400 0.258 0.000 0.757 76 E CB 1.621 31.509 29.700 0.314 0.000 1.147 76 E HN 0.699 nan 8.360 nan 0.000 0.414 77 T N 1.697 116.360 114.554 0.181 0.000 2.952 77 T HA 0.646 4.996 4.350 -0.000 0.000 0.286 77 T C -0.315 174.440 174.700 0.091 0.000 1.024 77 T CA -0.932 61.244 62.100 0.126 0.000 1.029 77 T CB 1.626 70.576 68.868 0.137 0.000 1.094 77 T HN 0.452 nan 8.240 nan 0.000 0.515 78 R N 1.280 121.815 120.500 0.058 0.000 2.523 78 R HA 0.487 4.826 4.340 -0.000 0.000 0.278 78 R C -1.866 174.447 176.300 0.022 0.000 1.150 78 R CA -0.603 55.520 56.100 0.039 0.000 0.987 78 R CB 1.795 32.116 30.300 0.035 0.000 1.232 78 R HN 0.636 nan 8.270 nan 0.000 0.424 79 V N 6.773 126.699 119.914 0.020 0.000 2.470 79 V HA 0.101 4.220 4.120 -0.000 0.000 0.276 79 V C 1.356 177.453 176.094 0.005 0.000 1.040 79 V CA 0.063 62.369 62.300 0.011 0.000 1.008 79 V CB 1.208 33.038 31.823 0.012 0.000 0.990 79 V HN 0.803 nan 8.190 nan 0.000 0.477 80 L N 2.951 124.173 121.223 -0.001 0.000 2.202 80 L HA 0.285 4.625 4.340 -0.000 0.000 0.205 80 L C 0.934 177.802 176.870 -0.003 0.000 1.083 80 L CA 0.833 55.670 54.840 -0.005 0.000 0.790 80 L CB 0.064 42.114 42.059 -0.014 0.000 0.942 80 L HN 0.474 nan 8.230 nan 0.000 0.452 81 K N 0.187 120.587 120.400 -0.000 0.000 2.561 81 K HA 0.365 4.685 4.320 -0.000 0.000 0.254 81 K C -1.586 175.023 176.600 0.015 0.000 0.942 81 K CA -0.352 55.937 56.287 0.004 0.000 0.818 81 K CB 2.502 35.001 32.500 -0.001 0.000 1.306 81 K HN -0.131 nan 8.250 nan 0.000 0.435 82 R N 1.275 121.785 120.500 0.018 0.000 2.562 82 R HA 0.771 5.111 4.340 -0.000 0.000 0.298 82 R C -0.499 175.826 176.300 0.042 0.000 0.961 82 R CA -0.543 55.574 56.100 0.029 0.000 0.881 82 R CB 1.562 31.867 30.300 0.008 0.000 1.159 82 R HN 0.767 nan 8.270 nan 0.000 0.450 83 G N 0.201 109.055 108.800 0.089 0.000 2.684 83 G HA2 0.396 4.356 3.960 -0.000 0.000 0.290 83 G HA3 0.396 4.356 3.960 -0.000 0.000 0.290 83 G C 0.114 175.123 174.900 0.182 0.000 1.425 83 G CA -0.183 44.975 45.100 0.096 0.000 0.822 83 G HN 0.626 nan 8.290 nan 0.000 0.482 84 R N -0.962 119.609 120.500 0.120 0.000 2.120 84 R HA 0.104 4.444 4.340 -0.000 0.000 0.234 84 R C 2.141 178.560 176.300 0.198 0.000 1.123 84 R CA 2.750 58.931 56.100 0.136 0.000 0.975 84 R CB -1.154 29.185 30.300 0.066 0.000 0.866 84 R HN 0.560 nan 8.270 nan 0.000 0.446 85 T N -1.727 112.865 114.554 0.063 0.000 3.085 85 T HA 0.330 4.680 4.350 -0.000 0.000 0.241 85 T C 0.045 174.501 174.700 -0.405 0.000 0.988 85 T CA 0.734 62.757 62.100 -0.130 0.000 1.117 85 T CB 0.699 69.521 68.868 -0.076 0.000 0.978 85 T HN 0.157 nan 8.240 nan 0.000 0.454 86 V N 2.271 122.077 119.914 -0.180 0.000 2.540 86 V HA 0.572 4.691 4.120 -0.000 0.000 0.302 86 V C -0.653 175.460 176.094 0.031 0.000 1.035 86 V CA -0.669 61.533 62.300 -0.164 0.000 0.873 86 V CB 1.857 33.622 31.823 -0.097 0.000 0.992 86 V HN 0.199 nan 8.190 nan 0.000 0.428 87 T N 2.738 117.358 114.554 0.111 0.000 2.840 87 T HA 0.427 4.777 4.350 -0.000 0.000 0.287 87 T C -0.203 174.525 174.700 0.046 0.000 0.991 87 T CA -0.343 61.834 62.100 0.130 0.000 0.964 87 T CB 1.437 70.427 68.868 0.205 0.000 0.954 87 T HN 0.661 nan 8.240 nan 0.000 0.438 88 T N 3.225 117.785 114.554 0.011 0.000 2.771 88 T HA 0.573 4.923 4.350 -0.000 0.000 0.281 88 T C -0.227 174.461 174.700 -0.020 0.000 0.982 88 T CA -0.497 61.591 62.100 -0.020 0.000 0.978 88 T CB 0.858 69.707 68.868 -0.032 0.000 0.930 88 T HN 0.337 nan 8.240 nan 0.000 0.447 89 V N 3.986 123.880 119.914 -0.035 0.000 2.540 89 V HA 0.459 4.579 4.120 -0.000 0.000 0.302 89 V C -0.031 176.034 176.094 -0.047 0.000 1.035 89 V CA -0.985 61.298 62.300 -0.029 0.000 0.873 89 V CB 1.790 33.599 31.823 -0.023 0.000 0.992 89 V HN 0.804 nan 8.190 nan 0.000 0.428 90 Q N 2.173 121.955 119.800 -0.029 0.000 2.230 90 Q HA 0.630 4.970 4.340 -0.000 0.000 0.253 90 Q C -0.763 175.231 176.000 -0.009 0.000 0.919 90 Q CA -0.211 55.572 55.803 -0.032 0.000 0.908 90 Q CB 1.828 30.556 28.738 -0.017 0.000 1.245 90 Q HN 0.839 nan 8.270 nan 0.000 0.437 91 T N 2.178 116.723 114.554 -0.015 0.000 3.032 91 T HA 0.482 4.832 4.350 -0.000 0.000 0.312 91 T C -1.423 173.284 174.700 0.013 0.000 1.078 91 T CA -0.314 61.795 62.100 0.015 0.000 1.028 91 T CB 1.566 70.429 68.868 -0.008 0.000 1.091 91 T HN 0.591 nan 8.240 nan 0.000 0.457 92 T N 4.637 119.217 114.554 0.044 0.000 2.863 92 T HA 0.645 4.994 4.350 -0.000 0.000 0.285 92 T C -1.067 173.579 174.700 -0.091 0.000 1.009 92 T CA -0.619 61.439 62.100 -0.069 0.000 0.989 92 T CB 1.503 70.285 68.868 -0.143 0.000 1.004 92 T HN 0.562 nan 8.240 nan 0.000 0.455 93 L N 3.364 124.450 121.223 -0.227 0.000 2.307 93 L HA 0.736 5.076 4.340 -0.000 0.000 0.284 93 L C -1.686 175.001 176.870 -0.304 0.000 1.023 93 L CA -0.397 54.370 54.840 -0.121 0.000 0.810 93 L CB 0.251 42.268 42.059 -0.070 0.000 1.231 93 L HN 0.539 nan 8.230 nan 0.000 0.423 94 F N 3.306 123.281 119.950 0.042 0.000 2.522 94 F HA 0.668 5.195 4.527 -0.000 0.000 0.324 94 F C -0.061 175.764 175.800 0.042 0.000 1.077 94 F CA -0.479 57.546 58.000 0.041 0.000 0.944 94 F CB 1.842 40.861 39.000 0.032 0.000 1.175 94 F HN 0.428 nan 8.300 nan 0.000 0.468 95 Q N 1.565 121.494 119.800 0.217 0.000 2.268 95 Q HA 0.260 4.599 4.340 -0.000 0.000 0.266 95 Q C -1.044 175.030 176.000 0.123 0.000 1.006 95 Q CA -0.520 55.370 55.803 0.145 0.000 0.824 95 Q CB 1.591 30.394 28.738 0.107 0.000 1.306 95 Q HN 0.805 nan 8.270 nan 0.000 0.424 96 E N 2.070 122.329 120.200 0.098 0.000 2.360 96 E HA -0.301 4.049 4.350 -0.000 0.000 0.238 96 E C 0.412 177.060 176.600 0.080 0.000 1.186 96 E CA 0.617 57.062 56.400 0.074 0.000 0.719 96 E CB -1.557 28.180 29.700 0.061 0.000 1.236 96 E HN 1.146 nan 8.360 nan 0.000 0.386 97 G N 0.049 108.908 108.800 0.098 0.000 2.168 97 G HA2 -0.384 3.575 3.960 -0.000 0.000 0.263 97 G HA3 -0.384 3.575 3.960 -0.000 0.000 0.263 97 G C 0.206 175.201 174.900 0.158 0.000 0.977 97 G CA 0.883 46.043 45.100 0.100 0.000 0.659 97 G HN 0.325 nan 8.290 nan 0.000 0.533 98 R N -0.102 120.506 120.500 0.179 0.000 2.637 98 R HA 0.531 4.871 4.340 -0.000 0.000 0.291 98 R C -0.411 175.970 176.300 0.135 0.000 0.963 98 R CA -0.582 55.607 56.100 0.148 0.000 0.901 98 R CB 1.247 31.597 30.300 0.084 0.000 1.160 98 R HN 0.109 nan 8.270 nan 0.000 0.457 99 T N 3.730 118.299 114.554 0.025 0.000 2.799 99 T HA 0.086 4.435 4.350 -0.000 0.000 0.296 99 T C 1.446 176.103 174.700 -0.072 0.000 0.947 99 T CA -0.114 61.849 62.100 -0.229 0.000 1.141 99 T CB 0.353 69.050 68.868 -0.286 0.000 0.891 99 T HN 0.311 nan 8.240 nan 0.000 0.533 100 I N 2.556 123.068 120.570 -0.097 0.000 2.364 100 I HA 0.289 4.459 4.170 -0.000 0.000 0.241 100 I C 0.468 176.599 176.117 0.022 0.000 1.082 100 I CA 0.775 62.078 61.300 0.006 0.000 1.401 100 I CB -0.468 37.530 38.000 -0.004 0.000 1.126 100 I HN 0.411 nan 8.210 nan 0.000 0.429 101 L N -1.016 120.165 121.223 -0.070 0.000 2.505 101 L HA 0.502 4.841 4.340 -0.000 0.000 0.259 101 L C -0.721 176.068 176.870 -0.136 0.000 0.952 101 L CA -0.032 54.683 54.840 -0.208 0.000 0.840 101 L CB 2.071 43.935 42.059 -0.326 0.000 1.358 101 L HN 0.002 nan 8.230 nan 0.000 0.409 102 T N 2.529 117.013 114.554 -0.117 0.000 2.881 102 T HA 0.851 5.201 4.350 -0.000 0.000 0.290 102 T C -0.549 174.136 174.700 -0.026 0.000 1.000 102 T CA 0.049 62.137 62.100 -0.020 0.000 0.978 102 T CB 1.041 69.959 68.868 0.083 0.000 0.997 102 T HN 0.989 nan 8.240 nan 0.000 0.443 103 G N 2.152 110.920 108.800 -0.055 0.000 2.482 103 G HA2 0.626 4.585 3.960 -0.000 0.000 0.317 103 G HA3 0.626 4.585 3.960 -0.000 0.000 0.317 103 G C -0.956 173.794 174.900 -0.251 0.000 1.241 103 G CA -0.555 44.368 45.100 -0.294 0.000 0.967 103 G HN 0.738 nan 8.290 nan 0.000 0.482 104 T N 1.265 115.625 114.554 -0.324 0.000 2.841 104 T HA 0.531 4.881 4.350 -0.000 0.000 0.285 104 T C -0.875 173.659 174.700 -0.277 0.000 0.991 104 T CA -0.261 61.711 62.100 -0.213 0.000 0.966 104 T CB 1.298 70.085 68.868 -0.134 0.000 0.962 104 T HN 0.224 nan 8.240 nan 0.000 0.438 105 L N 2.730 123.829 121.223 -0.207 0.000 2.349 105 L HA 0.707 5.047 4.340 -0.000 0.000 0.278 105 L C 0.245 177.035 176.870 -0.133 0.000 0.996 105 L CA -0.743 53.975 54.840 -0.204 0.000 0.825 105 L CB 1.554 43.510 42.059 -0.171 0.000 1.243 105 L HN 0.779 nan 8.230 nan 0.000 0.412 106 A N 1.806 124.544 122.820 -0.138 0.000 2.350 106 A HA 0.589 4.909 4.320 -0.000 0.000 0.293 106 A C 0.374 177.902 177.584 -0.093 0.000 1.231 106 A CA -0.187 51.791 52.037 -0.099 0.000 0.883 106 A CB -0.262 18.681 19.000 -0.096 0.000 1.133 106 A HN 0.693 nan 8.150 nan 0.000 0.533 107 T N 0.082 114.603 114.554 -0.055 0.000 2.859 107 T HA 0.821 5.170 4.350 -0.000 0.000 0.281 107 T C -0.203 174.439 174.700 -0.096 0.000 1.005 107 T CA 0.055 62.137 62.100 -0.029 0.000 1.025 107 T CB 1.618 70.507 68.868 0.036 0.000 0.977 107 T HN 1.763 nan 8.240 nan 0.000 0.458 108 A N 1.987 124.741 122.820 -0.110 0.000 2.568 108 A HA 0.787 5.107 4.320 -0.000 0.000 0.291 108 A C -0.476 177.069 177.584 -0.065 0.000 1.159 108 A CA -1.051 50.809 52.037 -0.295 0.000 0.679 108 A CB 1.146 20.003 19.000 -0.238 0.000 1.285 108 A HN 0.813 nan 8.150 nan 0.000 0.428 109 T N 1.827 116.355 114.554 -0.043 0.000 2.821 109 T HA 0.527 4.876 4.350 -0.000 0.000 0.307 109 T C -0.285 174.531 174.700 0.195 0.000 1.034 109 T CA -0.073 62.090 62.100 0.104 0.000 0.953 109 T CB -0.066 68.852 68.868 0.082 0.000 0.968 109 T HN 0.434 nan 8.240 nan 0.000 0.462 110 L N 2.511 123.966 121.223 0.388 0.000 2.418 110 L HA 0.415 4.755 4.340 -0.000 0.000 0.265 110 L C 0.645 177.577 176.870 0.104 0.000 1.143 110 L CA -0.896 54.018 54.840 0.124 0.000 0.809 110 L CB 0.589 42.623 42.059 -0.042 0.000 1.124 110 L HN 0.507 nan 8.230 nan 0.000 0.456 111 D N 2.791 123.220 120.400 0.048 0.000 2.316 111 D HA 0.158 4.797 4.640 -0.000 0.000 0.245 111 D C -1.666 174.627 176.300 -0.011 0.000 1.171 111 D CA -1.936 52.090 54.000 0.042 0.000 0.856 111 D CB 1.536 42.371 40.800 0.058 0.000 1.090 111 D HN 0.165 nan 8.370 nan 0.000 0.476 112 P HA -0.083 nan 4.420 nan 0.000 0.220 112 P C 0.241 177.418 177.300 -0.205 0.000 1.148 112 P CA 1.224 64.213 63.100 -0.186 0.000 0.803 112 P CB 0.114 31.623 31.700 -0.318 0.000 0.782 113 H N -1.594 117.494 119.070 0.030 0.000 2.586 113 H HA 0.438 4.994 4.556 -0.000 0.000 0.273 113 H C 0.698 176.039 175.328 0.022 0.000 0.997 113 H CA -0.376 55.688 56.048 0.026 0.000 1.177 113 H CB 0.025 29.803 29.762 0.027 0.000 1.471 113 H HN 0.052 nan 8.280 nan 0.000 0.538 114 A N 1.371 124.254 122.820 0.104 0.000 2.511 114 A HA 0.106 4.425 4.320 -0.000 0.000 0.242 114 A C 0.146 177.765 177.584 0.058 0.000 1.069 114 A CA 0.037 52.117 52.037 0.072 0.000 0.763 114 A CB 0.259 19.285 19.000 0.044 0.000 1.001 114 A HN 0.426 nan 8.150 nan 0.000 0.498 115 E N 1.725 121.957 120.200 0.053 0.000 2.227 115 E HA 0.433 4.783 4.350 -0.000 0.000 0.268 115 E C -2.480 174.141 176.600 0.034 0.000 0.907 115 E CA -1.820 54.606 56.400 0.042 0.000 0.786 115 E CB 1.080 30.806 29.700 0.043 0.000 1.191 115 E HN 0.514 nan 8.360 nan 0.000 0.411 116 P HA 0.071 nan 4.420 nan 0.000 0.265 116 P C 0.359 177.681 177.300 0.038 0.000 1.193 116 P CA -0.212 62.903 63.100 0.025 0.000 0.765 116 P CB 0.705 32.402 31.700 -0.004 0.000 0.823 117 R N 1.233 121.772 120.500 0.064 0.000 2.161 117 R HA 0.057 4.397 4.340 -0.000 0.000 0.213 117 R C 0.082 176.474 176.300 0.154 0.000 1.055 117 R CA 0.948 57.101 56.100 0.087 0.000 0.996 117 R CB -0.275 30.074 30.300 0.081 0.000 0.901 117 R HN 0.613 nan 8.270 nan 0.000 0.456 118 Y N -1.008 119.303 120.300 0.019 0.000 2.519 118 Y HA 0.504 5.053 4.550 -0.000 0.000 0.336 118 Y C -1.921 173.997 175.900 0.031 0.000 1.089 118 Y CA -1.258 56.856 58.100 0.022 0.000 1.025 118 Y CB 1.836 40.306 38.460 0.016 0.000 1.318 118 Y HN -0.017 nan 8.280 nan 0.000 0.452 119 A N 3.852 126.006 122.820 -1.110 0.000 2.456 119 A HA 0.806 5.126 4.320 -0.000 0.000 0.288 119 A C -1.228 175.884 177.584 -0.787 0.000 1.042 119 A CA -0.198 51.426 52.037 -0.687 0.000 0.738 119 A CB 0.489 19.337 19.000 -0.254 0.000 1.266 119 A HN 1.453 nan 8.150 nan 0.000 0.407 120 A N 3.530 126.082 122.820 -0.447 0.000 2.425 120 A HA 0.700 5.020 4.320 -0.000 0.000 0.242 120 A C -1.824 175.734 177.584 -0.042 0.000 1.077 120 A CA -0.882 51.081 52.037 -0.123 0.000 0.781 120 A CB -0.536 18.522 19.000 0.096 0.000 1.020 120 A HN 0.682 nan 8.150 nan 0.000 0.494 121 P HA 0.117 nan 4.420 nan 0.000 0.275 121 P C -0.545 176.734 177.300 -0.035 0.000 1.227 121 P CA -0.342 62.740 63.100 -0.030 0.000 0.781 121 P CB 0.520 32.196 31.700 -0.039 0.000 0.906 122 Q N 3.513 123.231 119.800 -0.137 0.000 2.315 122 Q HA 0.101 4.441 4.340 -0.000 0.000 0.289 122 Q C -1.891 173.852 176.000 -0.428 0.000 1.044 122 Q CA -1.206 54.302 55.803 -0.493 0.000 0.920 122 Q CB -0.067 28.174 28.738 -0.828 0.000 1.214 122 Q HN 0.317 nan 8.270 nan 0.000 0.392 123 P HA 0.052 nan 4.420 nan 0.000 0.269 123 P C -1.429 175.678 177.300 -0.322 0.000 1.215 123 P CA -0.140 62.780 63.100 -0.300 0.000 0.780 123 P CB 0.530 32.085 31.700 -0.242 0.000 0.898 124 A N 2.974 125.674 122.820 -0.200 0.000 2.491 124 A HA 0.317 4.636 4.320 -0.000 0.000 0.261 124 A C 0.059 177.530 177.584 -0.189 0.000 1.101 124 A CA 0.233 52.168 52.037 -0.171 0.000 0.772 124 A CB -0.943 17.993 19.000 -0.107 0.000 1.043 124 A HN 0.467 nan 8.150 nan 0.000 0.501 125 I N 4.251 124.699 120.570 -0.203 0.000 2.499 125 I HA 0.295 4.465 4.170 -0.000 0.000 0.288 125 I C -2.204 173.858 176.117 -0.092 0.000 1.048 125 I CA -2.056 59.124 61.300 -0.200 0.000 1.062 125 I CB 2.187 39.975 38.000 -0.354 0.000 1.238 125 I HN 0.460 nan 8.210 nan 0.000 0.426 126 P HA 0.133 nan 4.420 nan 0.000 0.267 126 P C -2.494 174.820 177.300 0.024 0.000 1.201 126 P CA -0.667 62.409 63.100 -0.039 0.000 0.775 126 P CB -0.275 31.397 31.700 -0.047 0.000 0.854 127 P HA 0.008 nan 4.420 nan 0.000 0.270 127 P C 0.817 177.910 177.300 -0.345 0.000 1.223 127 P CA -0.127 62.854 63.100 -0.198 0.000 0.785 127 P CB 0.415 31.918 31.700 -0.328 0.000 0.923 128 Q N 1.159 120.592 119.800 -0.611 0.000 2.181 128 Q HA -0.251 4.088 4.340 -0.000 0.000 0.205 128 Q C 1.828 177.671 176.000 -0.263 0.000 0.980 128 Q CA 1.455 56.868 55.803 -0.650 0.000 0.862 128 Q CB -0.251 27.968 28.738 -0.865 0.000 0.905 128 Q HN 0.607 nan 8.270 nan 0.000 0.429 129 H N -1.266 117.707 119.070 -0.162 0.000 2.462 129 H HA -0.043 4.513 4.556 -0.000 0.000 0.292 129 H C 1.020 176.315 175.328 -0.054 0.000 1.049 129 H CA 1.063 57.056 56.048 -0.092 0.000 1.334 129 H CB -0.034 29.681 29.762 -0.079 0.000 1.404 129 H HN 0.409 nan 8.280 nan 0.000 0.544 130 Q N 0.504 120.057 119.800 -0.411 0.000 2.403 130 Q HA 0.149 4.489 4.340 -0.000 0.000 0.203 130 Q C 0.343 176.290 176.000 -0.089 0.000 0.932 130 Q CA -0.163 55.520 55.803 -0.201 0.000 0.945 130 Q CB 0.524 29.109 28.738 -0.255 0.000 1.045 130 Q HN 0.344 nan 8.270 nan 0.000 0.511 131 C N 0.480 119.745 119.300 -0.059 0.000 2.347 131 C HA 0.515 4.975 4.460 -0.000 0.000 0.366 131 C C 0.418 175.431 174.990 0.038 0.000 1.241 131 C CA -0.727 58.309 59.018 0.031 0.000 2.360 131 C CB 0.923 28.725 27.740 0.104 0.000 2.290 131 C HN 0.346 nan 8.230 nan 0.000 0.587 132 R N 0.719 121.280 120.500 0.102 0.000 2.621 132 R HA 0.544 4.883 4.340 -0.000 0.000 0.292 132 R C -0.851 175.615 176.300 0.277 0.000 0.969 132 R CA -0.484 55.657 56.100 0.068 0.000 0.887 132 R CB 1.084 31.276 30.300 -0.181 0.000 1.180 132 R HN 0.817 nan 8.270 nan 0.000 0.450 133 R N 3.471 124.102 120.500 0.217 0.000 2.445 133 R HA 0.297 4.636 4.340 -0.000 0.000 0.308 133 R C -0.879 175.612 176.300 0.319 0.000 0.961 133 R CA -0.628 55.641 56.100 0.283 0.000 0.862 133 R CB 1.691 32.078 30.300 0.145 0.000 1.144 133 R HN 0.367 nan 8.270 nan 0.000 0.447 134 V N 3.148 123.296 119.914 0.391 0.000 2.509 134 V HA 0.040 4.160 4.120 -0.000 0.000 0.297 134 V C 0.497 176.695 176.094 0.173 0.000 1.014 134 V CA 1.023 63.505 62.300 0.304 0.000 1.127 134 V CB 0.426 32.364 31.823 0.192 0.000 0.925 134 V HN 0.933 nan 8.190 nan 0.000 0.480 135 D N 6.589 127.076 120.400 0.146 0.000 2.295 135 D HA 0.603 5.242 4.640 -0.000 0.000 0.248 135 D C -1.268 175.069 176.300 0.062 0.000 1.154 135 D CA -1.005 53.044 54.000 0.083 0.000 0.857 135 D CB 0.851 41.690 40.800 0.065 0.000 1.117 135 D HN 0.648 nan 8.370 nan 0.000 0.468 144 D N -0.222 120.157 120.400 -0.035 0.000 2.463 144 D HA 0.575 5.215 4.640 -0.000 0.000 0.224 144 D C 1.098 177.358 176.300 -0.066 0.000 1.174 144 D CA 0.797 54.766 54.000 -0.052 0.000 0.829 144 D CB 0.766 41.544 40.800 -0.037 0.000 0.993 144 D HN 0.899 nan 8.370 nan 0.000 0.497 145 G N -1.254 107.515 108.800 -0.052 0.000 2.736 145 G HA2 0.402 4.362 3.960 -0.000 0.000 0.229 145 G HA3 0.402 4.362 3.960 -0.000 0.000 0.229 145 G C 0.675 175.535 174.900 -0.067 0.000 1.380 145 G CA -0.207 44.875 45.100 -0.029 0.000 1.040 145 G HN 0.191 nan 8.290 nan 0.000 0.568 146 F N 0.067 119.960 119.950 -0.094 0.000 2.154 146 F HA -0.069 4.457 4.527 -0.000 0.000 0.301 146 F C 2.371 178.131 175.800 -0.067 0.000 1.087 146 F CA 1.487 59.431 58.000 -0.095 0.000 1.274 146 F CB -0.123 38.883 39.000 0.010 0.000 1.009 146 F HN 0.094 nan 8.300 nan 0.000 0.485 147 L N -0.242 120.887 121.223 -0.157 0.000 2.353 147 L HA -0.138 4.202 4.340 -0.000 0.000 0.220 147 L C 2.395 179.115 176.870 -0.250 0.000 1.133 147 L CA 0.827 55.551 54.840 -0.194 0.000 0.798 147 L CB -0.947 41.114 42.059 0.002 0.000 0.922 147 L HN 0.278 nan 8.230 nan 0.000 0.445 148 A N -0.776 121.888 122.820 -0.259 0.000 2.238 148 A HA 0.032 4.352 4.320 -0.000 0.000 0.210 148 A C 2.067 179.481 177.584 -0.284 0.000 1.179 148 A CA 0.124 52.033 52.037 -0.214 0.000 0.827 148 A CB -0.090 18.816 19.000 -0.157 0.000 0.856 148 A HN 0.200 nan 8.150 nan 0.000 0.488 149 R N -0.212 120.012 120.500 -0.460 0.000 2.246 149 R HA 0.091 4.430 4.340 -0.000 0.000 0.199 149 R C 0.397 176.511 176.300 -0.311 0.000 0.984 149 R CA 1.034 56.864 56.100 -0.450 0.000 1.015 149 R CB -0.628 29.242 30.300 -0.717 0.000 0.930 149 R HN 0.494 nan 8.270 nan 0.000 0.475 150 V N -1.390 118.310 119.914 -0.357 0.000 2.876 150 V HA 0.520 4.640 4.120 -0.000 0.000 0.312 150 V C -1.061 174.951 176.094 -0.136 0.000 1.085 150 V CA -1.292 60.886 62.300 -0.203 0.000 0.945 150 V CB 2.991 34.712 31.823 -0.169 0.000 1.017 150 V HN -0.195 nan 8.190 nan 0.000 0.428 151 D N 2.265 122.620 120.400 -0.075 0.000 2.349 151 D HA 0.611 5.251 4.640 -0.000 0.000 0.232 151 D C -0.782 175.512 176.300 -0.010 0.000 1.071 151 D CA 0.012 53.991 54.000 -0.035 0.000 0.832 151 D CB 1.950 42.734 40.800 -0.028 0.000 1.086 151 D HN 0.526 nan 8.370 nan 0.000 0.504 152 V N 3.531 123.430 119.914 -0.026 0.000 2.376 152 V HA 0.226 4.346 4.120 -0.000 0.000 0.287 152 V C -0.331 175.648 176.094 -0.191 0.000 1.015 152 V CA -0.861 61.364 62.300 -0.125 0.000 0.834 152 V CB 1.869 33.557 31.823 -0.225 0.000 1.001 152 V HN 0.338 nan 8.190 nan 0.000 0.428 153 D N 4.583 124.922 120.400 -0.100 0.000 2.233 153 D HA 0.505 5.145 4.640 -0.000 0.000 0.240 153 D C -0.670 175.575 176.300 -0.092 0.000 1.074 153 D CA 0.035 54.036 54.000 0.001 0.000 0.838 153 D CB 1.908 42.780 40.800 0.121 0.000 1.124 153 D HN 0.261 nan 8.370 nan 0.000 0.475 154 F N 0.683 120.785 119.950 0.254 0.000 2.450 154 F HA 0.185 4.712 4.527 -0.000 0.000 0.332 154 F C 1.380 177.254 175.800 0.124 0.000 1.093 154 F CA -1.019 57.107 58.000 0.210 0.000 1.003 154 F CB 1.205 40.369 39.000 0.273 0.000 1.151 154 F HN 0.117 nan 8.300 nan 0.000 0.474 155 S N 2.285 118.112 115.700 0.211 0.000 2.559 155 S HA 0.052 4.522 4.470 -0.000 0.000 0.282 155 S C -1.964 172.734 174.600 0.164 0.000 1.336 155 S CA -0.858 57.410 58.200 0.115 0.000 1.037 155 S CB 0.753 63.970 63.200 0.029 0.000 0.853 155 S HN 0.427 nan 8.310 nan 0.000 0.523 156 P HA -0.133 nan 4.420 nan 0.000 0.216 156 P C 0.864 178.229 177.300 0.107 0.000 1.157 156 P CA 1.496 64.641 63.100 0.076 0.000 0.880 156 P CB -0.052 31.660 31.700 0.019 0.000 0.791 157 D N -1.373 119.073 120.400 0.076 0.000 2.144 157 D HA -0.090 4.549 4.640 -0.000 0.000 0.199 157 D C 2.042 178.393 176.300 0.084 0.000 0.984 157 D CA 1.193 55.232 54.000 0.065 0.000 0.834 157 D CB -0.636 40.186 40.800 0.037 0.000 0.955 157 D HN 0.101 nan 8.370 nan 0.000 0.465 158 S N -0.419 115.355 115.700 0.123 0.000 2.368 158 S HA -0.150 4.320 4.470 -0.000 0.000 0.224 158 S C 1.805 176.427 174.600 0.036 0.000 1.029 158 S CA 0.419 58.697 58.200 0.130 0.000 0.988 158 S CB -0.311 63.057 63.200 0.280 0.000 0.838 158 S HN 0.329 nan 8.310 nan 0.000 0.462 159 Y N 2.519 122.809 120.300 -0.016 0.000 2.145 159 Y HA -0.149 4.401 4.550 -0.000 0.000 0.286 159 Y C 2.476 178.316 175.900 -0.101 0.000 1.145 159 Y CA 1.073 59.102 58.100 -0.118 0.000 1.148 159 Y CB -0.843 37.626 38.460 0.015 0.000 0.981 159 Y HN 0.214 nan 8.280 nan 0.000 0.507 160 A N 0.338 123.293 122.820 0.224 0.000 1.940 160 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 160 A C 2.401 179.988 177.584 0.006 0.000 1.176 160 A CA 2.091 54.202 52.037 0.124 0.000 0.631 160 A CB -1.490 17.566 19.000 0.093 0.000 0.814 160 A HN 0.615 nan 8.150 nan 0.000 0.446 161 A N -0.259 122.548 122.820 -0.022 0.000 1.841 161 A HA -0.009 4.310 4.320 -0.000 0.000 0.214 161 A C 2.165 179.680 177.584 -0.116 0.000 1.195 161 A CA 1.418 53.424 52.037 -0.052 0.000 0.611 161 A CB -0.701 18.281 19.000 -0.030 0.000 0.835 161 A HN 0.456 nan 8.150 nan 0.000 0.443 162 L N -0.628 120.469 121.223 -0.210 0.000 2.043 162 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 162 L C 2.849 179.552 176.870 -0.279 0.000 1.075 162 L CA 1.221 55.885 54.840 -0.292 0.000 0.752 162 L CB -0.438 41.311 42.059 -0.517 0.000 0.891 162 L HN 0.450 nan 8.230 nan 0.000 0.432 163 A N -0.973 121.665 122.820 -0.304 0.000 2.235 163 A HA -0.036 4.284 4.320 -0.000 0.000 0.208 163 A C 1.412 178.930 177.584 -0.109 0.000 1.172 163 A CA 0.416 52.323 52.037 -0.218 0.000 0.786 163 A CB -0.245 18.656 19.000 -0.165 0.000 0.804 163 A HN 0.315 nan 8.150 nan 0.000 0.479 164 R N -1.095 119.348 120.500 -0.096 0.000 3.651 164 R HA -0.164 4.175 4.340 -0.000 0.000 0.292 164 R C 0.159 176.439 176.300 -0.033 0.000 1.161 164 R CA 1.415 57.479 56.100 -0.061 0.000 0.787 164 R CB -3.218 27.042 30.300 -0.066 0.000 1.249 164 R HN 0.918 nan 8.270 nan 0.000 0.476 165 E N -0.799 119.391 120.200 -0.016 0.000 2.444 165 E HA 0.198 4.548 4.350 -0.000 0.000 0.191 165 E C 0.698 177.303 176.600 0.007 0.000 1.041 165 E CA -0.091 56.313 56.400 0.006 0.000 0.883 165 E CB 0.451 30.173 29.700 0.037 0.000 1.024 165 E HN 0.426 nan 8.360 nan 0.000 0.470 166 R N -0.092 120.406 120.500 -0.002 0.000 2.707 166 R HA 0.225 4.565 4.340 -0.000 0.000 0.272 166 R C -1.208 175.088 176.300 -0.007 0.000 1.011 166 R CA -0.480 55.620 56.100 0.000 0.000 0.893 166 R CB 1.920 32.224 30.300 0.007 0.000 1.233 166 R HN -0.114 nan 8.270 nan 0.000 0.464 167 T N 2.519 117.070 114.554 -0.005 0.000 2.723 167 T HA 0.301 4.651 4.350 -0.000 0.000 0.297 167 T C -0.570 174.127 174.700 -0.005 0.000 0.925 167 T CA -0.294 61.802 62.100 -0.007 0.000 1.030 167 T CB 0.273 69.138 68.868 -0.005 0.000 0.905 167 T HN 0.272 nan 8.240 nan 0.000 0.502 168 V N 6.564 126.473 119.914 -0.009 0.000 2.461 168 V HA 0.258 4.378 4.120 -0.000 0.000 0.275 168 V C 1.179 177.270 176.094 -0.004 0.000 1.047 168 V CA -0.072 62.224 62.300 -0.006 0.000 0.955 168 V CB 1.355 33.170 31.823 -0.012 0.000 0.988 168 V HN 1.036 nan 8.190 nan 0.000 0.471 169 T N 2.363 116.917 114.554 0.001 0.000 3.252 169 T HA 0.080 4.430 4.350 -0.000 0.000 0.233 169 T C 0.766 175.470 174.700 0.006 0.000 0.975 169 T CA 0.666 62.768 62.100 0.003 0.000 1.318 169 T CB 0.186 69.057 68.868 0.005 0.000 1.014 169 T HN 0.749 nan 8.240 nan 0.000 0.418 170 T N 2.688 117.249 114.554 0.011 0.000 2.744 170 T HA 0.473 4.822 4.350 -0.000 0.000 0.291 170 T C -2.861 171.851 174.700 0.021 0.000 0.957 170 T CA -1.870 60.240 62.100 0.017 0.000 1.002 170 T CB 1.013 69.894 68.868 0.022 0.000 0.919 170 T HN 0.028 nan 8.240 nan 0.000 0.468 171 P HA 0.310 nan 4.420 nan 0.000 0.274 171 P C -0.571 176.757 177.300 0.047 0.000 1.291 171 P CA 0.092 63.205 63.100 0.022 0.000 0.815 171 P CB 0.414 32.118 31.700 0.007 0.000 0.897 172 E N 3.369 123.603 120.200 0.057 0.000 2.343 172 E HA 0.523 4.873 4.350 -0.000 0.000 0.278 172 E C -1.600 175.069 176.600 0.114 0.000 0.910 172 E CA -0.754 55.697 56.400 0.085 0.000 0.757 172 E CB 1.671 31.410 29.700 0.065 0.000 1.218 172 E HN 0.324 nan 8.360 nan 0.000 0.435 173 L N 3.238 124.571 121.223 0.183 0.000 2.422 173 L HA 0.689 5.029 4.340 -0.000 0.000 0.264 173 L C -0.663 176.358 176.870 0.253 0.000 0.984 173 L CA -0.906 54.106 54.840 0.286 0.000 0.819 173 L CB 1.862 44.188 42.059 0.444 0.000 1.330 173 L HN 0.818 nan 8.230 nan 0.000 0.410 174 C N 0.249 119.570 119.300 0.035 0.000 3.241 174 C HA 1.064 5.524 4.460 -0.000 0.000 0.312 174 C C 0.138 174.633 174.990 -0.826 0.000 1.350 174 C CA 0.078 58.777 59.018 -0.531 0.000 1.415 174 C CB 1.148 28.695 27.740 -0.323 0.000 1.770 174 C HN 1.173 nan 8.230 nan 0.000 0.466 175 G N 0.197 108.146 108.800 -1.417 0.000 2.441 175 G HA2 0.467 4.427 3.960 -0.000 0.000 0.222 175 G HA3 0.467 4.427 3.960 -0.000 0.000 0.222 175 G C -2.277 171.941 174.900 -1.137 0.000 1.254 175 G CA -0.417 44.119 45.100 -0.939 0.000 0.959 175 G HN 1.002 nan 8.290 nan 0.000 0.474 176 Y N -1.373 118.837 120.300 -0.149 0.000 2.499 176 Y HA 0.779 5.329 4.550 -0.000 0.000 0.347 176 Y C 0.119 176.175 175.900 0.260 0.000 0.987 176 Y CA -0.876 57.284 58.100 0.100 0.000 1.044 176 Y CB 2.418 40.893 38.460 0.026 0.000 1.245 176 Y HN 0.599 nan 8.280 nan 0.000 0.461 177 V N 2.170 122.316 119.914 0.387 0.000 3.007 177 V HA 0.744 4.864 4.120 -0.000 0.000 0.311 177 V C -1.647 174.604 176.094 0.261 0.000 1.120 177 V CA -0.220 62.221 62.300 0.234 0.000 0.980 177 V CB 2.177 34.057 31.823 0.095 0.000 1.033 177 V HN 0.915 nan 8.190 nan 0.000 0.429 178 D N 2.234 122.754 120.400 0.201 0.000 2.742 178 D HA 0.319 4.959 4.640 -0.000 0.000 0.262 178 D C -1.090 175.114 176.300 -0.160 0.000 1.240 178 D CA -0.449 53.583 54.000 0.054 0.000 0.752 178 D CB 1.696 42.482 40.800 -0.023 0.000 1.290 178 D HN 0.585 nan 8.370 nan 0.000 0.420 179 L N 1.327 122.193 121.223 -0.596 0.000 2.483 179 L HA 0.165 4.505 4.340 -0.000 0.000 0.276 179 L C 1.070 177.802 176.870 -0.229 0.000 1.213 179 L CA -0.030 54.535 54.840 -0.459 0.000 0.843 179 L CB 0.503 42.193 42.059 -0.615 0.000 1.107 179 L HN 0.403 nan 8.230 nan 0.000 0.487 180 S N 1.707 117.311 115.700 -0.161 0.000 2.576 180 S HA 0.238 4.708 4.470 -0.000 0.000 0.276 180 S C 1.058 175.605 174.600 -0.088 0.000 1.339 180 S CA -0.283 57.849 58.200 -0.115 0.000 1.039 180 S CB 1.544 64.672 63.200 -0.120 0.000 0.902 180 S HN 0.709 nan 8.310 nan 0.000 0.516 181 A N 2.484 125.264 122.820 -0.066 0.000 1.908 181 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 181 A C 2.252 179.811 177.584 -0.043 0.000 1.181 181 A CA 1.767 53.775 52.037 -0.049 0.000 0.627 181 A CB -0.932 18.046 19.000 -0.037 0.000 0.818 181 A HN 0.993 nan 8.150 nan 0.000 0.445 182 R N -0.412 120.059 120.500 -0.048 0.000 2.117 182 R HA -0.203 4.137 4.340 -0.000 0.000 0.243 182 R C 0.648 176.924 176.300 -0.039 0.000 1.143 182 R CA 2.056 58.129 56.100 -0.044 0.000 0.968 182 R CB -0.316 29.950 30.300 -0.057 0.000 0.863 182 R HN 0.401 nan 8.270 nan 0.000 0.444 183 D N -1.873 118.500 120.400 -0.044 0.000 2.340 183 D HA 0.143 4.783 4.640 -0.000 0.000 0.220 183 D C 0.738 177.040 176.300 0.002 0.000 1.039 183 D CA 1.091 55.080 54.000 -0.018 0.000 0.866 183 D CB 1.109 41.901 40.800 -0.015 0.000 0.913 183 D HN 0.561 nan 8.370 nan 0.000 0.523 184 G N -1.116 107.675 108.800 -0.014 0.000 2.273 184 G HA2 0.177 4.137 3.960 -0.000 0.000 0.162 184 G HA3 0.177 4.137 3.960 -0.000 0.000 0.162 184 G C 0.736 175.621 174.900 -0.025 0.000 1.006 184 G CA 0.005 45.100 45.100 -0.008 0.000 0.704 184 G HN 0.709 nan 8.290 nan 0.000 0.487 185 G N -0.533 108.238 108.800 -0.049 0.000 2.627 185 G HA2 0.278 4.238 3.960 -0.000 0.000 0.214 185 G HA3 0.278 4.238 3.960 -0.000 0.000 0.214 185 G C 0.266 175.102 174.900 -0.107 0.000 1.331 185 G CA 0.543 45.605 45.100 -0.064 0.000 0.891 185 G HN 1.830 nan 8.290 nan 0.000 0.539 186 S N -0.041 115.599 115.700 -0.101 0.000 2.558 186 S HA 0.491 4.961 4.470 -0.000 0.000 0.291 186 S C 1.249 175.751 174.600 -0.164 0.000 1.306 186 S CA 0.896 59.013 58.200 -0.139 0.000 1.056 186 S CB -0.106 63.050 63.200 -0.073 0.000 0.836 186 S HN 2.230 nan 8.310 nan 0.000 0.504 187 A N 4.620 127.262 122.820 -0.296 0.000 2.567 187 A HA 0.121 4.440 4.320 -0.000 0.000 0.240 187 A C 1.154 178.702 177.584 -0.060 0.000 1.053 187 A CA 0.298 52.177 52.037 -0.264 0.000 0.755 187 A CB 0.084 18.811 19.000 -0.456 0.000 0.978 187 A HN 0.991 nan 8.150 nan 0.000 0.507 188 K N 0.625 121.033 120.400 0.013 0.000 2.262 188 K HA -0.009 4.311 4.320 -0.000 0.000 0.200 188 K C -0.250 176.397 176.600 0.079 0.000 1.049 188 K CA 0.869 57.184 56.287 0.047 0.000 0.979 188 K CB 0.282 32.815 32.500 0.055 0.000 0.773 188 K HN 0.746 nan 8.250 nan 0.000 0.474 189 D N 0.835 121.308 120.400 0.121 0.000 2.432 189 D HA 0.123 4.762 4.640 -0.000 0.000 0.265 189 D C -1.927 174.489 176.300 0.193 0.000 1.160 189 D CA -2.513 51.576 54.000 0.149 0.000 0.911 189 D CB 1.332 42.230 40.800 0.163 0.000 1.052 189 D HN -0.181 nan 8.370 nan 0.000 0.508 190 P HA -0.148 nan 4.420 nan 0.000 0.217 190 P C 1.774 179.201 177.300 0.211 0.000 1.148 190 P CA 0.637 63.871 63.100 0.223 0.000 0.828 190 P CB 0.564 32.364 31.700 0.167 0.000 0.783 191 L N -0.610 120.722 121.223 0.182 0.000 2.083 191 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 191 L C 2.648 179.655 176.870 0.227 0.000 1.083 191 L CA 1.622 56.577 54.840 0.191 0.000 0.752 191 L CB -0.988 41.187 42.059 0.194 0.000 0.899 191 L HN -0.043 nan 8.230 nan 0.000 0.433 192 A N -1.019 121.957 122.820 0.260 0.000 2.016 192 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 192 A C 2.040 179.880 177.584 0.427 0.000 1.162 192 A CA 0.834 53.058 52.037 0.312 0.000 0.662 192 A CB -0.536 18.649 19.000 0.307 0.000 0.812 192 A HN 0.428 nan 8.150 nan 0.000 0.450 193 F N 0.414 120.460 119.950 0.161 0.000 2.416 193 F HA 0.116 4.642 4.527 -0.000 0.000 0.296 193 F C 1.607 177.335 175.800 -0.119 0.000 1.099 193 F CA 0.343 58.299 58.000 -0.073 0.000 1.427 193 F CB -0.313 38.537 39.000 -0.251 0.000 1.079 193 F HN 0.111 nan 8.300 nan 0.000 0.536 194 L N 1.452 122.483 121.223 -0.319 0.000 2.013 194 L HA -0.197 4.142 4.340 -0.000 0.000 0.212 194 L C -0.261 176.104 176.870 -0.842 0.000 1.073 194 L CA 1.668 56.128 54.840 -0.633 0.000 0.753 194 L CB -2.213 39.565 42.059 -0.470 0.000 0.890 194 L HN 0.116 nan 8.230 nan 0.000 0.432 195 P HA -0.193 nan 4.420 nan 0.000 0.220 195 P C 1.707 178.789 177.300 -0.364 0.000 1.148 195 P CA 1.232 64.053 63.100 -0.466 0.000 0.803 195 P CB 0.041 31.740 31.700 -0.002 0.000 0.782 196 L N 0.235 121.304 121.223 -0.257 0.000 2.068 196 L HA 0.129 4.468 4.340 -0.000 0.000 0.204 196 L C 2.493 179.169 176.870 -0.325 0.000 1.076 196 L CA 1.889 56.651 54.840 -0.130 0.000 0.753 196 L CB -1.763 40.393 42.059 0.162 0.000 0.910 196 L HN -0.099 nan 8.230 nan 0.000 0.439 197 A N -0.115 122.241 122.820 -0.773 0.000 1.903 197 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 197 A C 2.319 179.628 177.584 -0.459 0.000 1.191 197 A CA 3.031 54.618 52.037 -0.749 0.000 0.638 197 A CB -1.658 16.687 19.000 -1.093 0.000 0.823 197 A HN 0.653 nan 8.150 nan 0.000 0.451 198 V N -2.634 116.971 119.914 -0.516 0.000 2.720 198 V HA -0.080 4.040 4.120 -0.000 0.000 0.256 198 V C 1.202 177.133 176.094 -0.272 0.000 1.082 198 V CA 2.559 64.619 62.300 -0.401 0.000 1.101 198 V CB -0.499 31.019 31.823 -0.509 0.000 0.693 198 V HN 0.451 nan 8.190 nan 0.000 0.479 199 D N -0.223 120.029 120.400 -0.248 0.000 2.623 199 D HA 0.521 5.161 4.640 -0.000 0.000 0.252 199 D C 1.112 177.337 176.300 -0.126 0.000 1.294 199 D CA 0.579 54.468 54.000 -0.185 0.000 0.824 199 D CB 0.465 41.151 40.800 -0.190 0.000 1.070 199 D HN 0.500 nan 8.370 nan 0.000 0.487 200 A N 0.003 122.785 122.820 -0.064 0.000 2.465 200 A HA 0.351 4.670 4.320 -0.000 0.000 0.255 200 A C 0.366 178.016 177.584 0.109 0.000 1.274 200 A CA -0.109 52.033 52.037 0.175 0.000 0.920 200 A CB 0.008 19.140 19.000 0.220 0.000 1.033 200 A HN 0.251 nan 8.150 nan 0.000 0.516 201 L N -0.086 121.108 121.223 -0.049 0.000 2.332 201 L HA 0.457 4.797 4.340 -0.000 0.000 0.269 201 L C -2.421 174.484 176.870 0.059 0.000 1.016 201 L CA -2.504 52.287 54.840 -0.082 0.000 0.809 201 L CB 0.820 42.697 42.059 -0.303 0.000 1.280 201 L HN -0.049 nan 8.230 nan 0.000 0.447 202 P HA 0.149 nan 4.420 nan 0.000 0.268 202 P C -2.520 174.843 177.300 0.104 0.000 1.205 202 P CA -0.893 62.307 63.100 0.166 0.000 0.771 202 P CB -0.253 31.554 31.700 0.178 0.000 0.858 203 P HA 0.006 nan 4.420 nan 0.000 0.264 203 P C 0.869 178.133 177.300 -0.059 0.000 1.193 203 P CA 0.001 63.083 63.100 -0.029 0.000 0.763 203 P CB 0.229 31.769 31.700 -0.267 0.000 0.810 204 I N 5.241 125.787 120.570 -0.040 0.000 2.423 204 I HA -0.178 3.992 4.170 -0.000 0.000 0.254 204 I C 1.817 177.803 176.117 -0.218 0.000 1.151 204 I CA 1.418 62.688 61.300 -0.050 0.000 1.421 204 I CB -0.386 37.639 38.000 0.043 0.000 1.079 204 I HN 0.155 nan 8.210 nan 0.000 0.431 205 V N -0.355 119.201 119.914 -0.596 0.000 2.913 205 V HA -0.203 3.917 4.120 -0.000 0.000 0.260 205 V C 2.360 178.271 176.094 -0.305 0.000 1.098 205 V CA 1.865 63.711 62.300 -0.757 0.000 1.121 205 V CB -0.528 30.289 31.823 -1.676 0.000 0.714 205 V HN 0.545 nan 8.190 nan 0.000 0.487 206 S N 0.432 116.100 115.700 -0.054 0.000 2.400 206 S HA -0.144 4.326 4.470 -0.000 0.000 0.232 206 S C 1.705 176.329 174.600 0.040 0.000 1.025 206 S CA 1.682 60.022 58.200 0.234 0.000 0.993 206 S CB -0.308 63.039 63.200 0.246 0.000 0.808 206 S HN 0.618 nan 8.310 nan 0.000 0.478 207 L N 0.229 121.437 121.223 -0.025 0.000 2.291 207 L HA 0.048 4.388 4.340 -0.000 0.000 0.214 207 L C 1.739 178.583 176.870 -0.043 0.000 1.120 207 L CA 0.807 55.626 54.840 -0.036 0.000 0.799 207 L CB -0.378 41.663 42.059 -0.030 0.000 0.925 207 L HN 0.301 nan 8.230 nan 0.000 0.446 208 L N -1.218 119.967 121.223 -0.062 0.000 2.537 208 L HA 0.179 4.519 4.340 -0.000 0.000 0.224 208 L C 0.336 177.175 176.870 -0.052 0.000 1.065 208 L CA -0.050 54.753 54.840 -0.061 0.000 0.860 208 L CB 0.721 42.729 42.059 -0.085 0.000 1.086 208 L HN 0.085 nan 8.230 nan 0.000 0.482 209 V N -5.282 114.609 119.914 -0.039 0.000 3.178 209 V HA 0.509 4.629 4.120 -0.000 0.000 0.302 209 V C -1.689 174.426 176.094 0.035 0.000 1.262 209 V CA -1.103 61.184 62.300 -0.021 0.000 1.030 209 V CB 2.245 34.036 31.823 -0.053 0.000 1.074 209 V HN -0.157 nan 8.190 nan 0.000 0.438 210 D N 3.521 123.909 120.400 -0.020 0.000 2.304 210 D HA 0.520 5.160 4.640 -0.000 0.000 0.247 210 D C -0.538 175.752 176.300 -0.016 0.000 1.089 210 D CA 0.466 54.414 54.000 -0.085 0.000 0.910 210 D CB 1.317 42.046 40.800 -0.118 0.000 1.199 210 D HN 0.888 nan 8.370 nan 0.000 0.426 211 W N -0.423 120.761 121.300 -0.193 0.000 3.363 211 W HA 0.318 4.977 4.660 -0.000 0.000 0.306 211 W C -1.078 175.322 176.519 -0.197 0.000 1.253 211 W CA -0.808 56.376 57.345 -0.268 0.000 1.195 211 W CB 0.377 29.643 29.460 -0.322 0.000 1.366 211 W HN 0.132 nan 8.180 nan 0.000 0.551 212 S N 0.920 116.640 115.700 0.035 0.000 2.524 212 S HA 0.158 4.628 4.470 -0.000 0.000 0.222 212 S C -0.263 174.609 174.600 0.453 0.000 1.040 212 S CA 0.280 58.538 58.200 0.097 0.000 0.915 212 S CB 0.379 63.666 63.200 0.146 0.000 0.831 212 S HN 0.484 nan 8.310 nan 0.000 0.492 213 W N -0.076 121.500 121.300 0.460 0.000 3.129 213 W HA 0.790 5.450 4.660 -0.000 0.000 0.333 213 W C -1.260 175.333 176.519 0.124 0.000 1.141 213 W CA -1.384 56.147 57.345 0.309 0.000 1.224 213 W CB 0.900 30.428 29.460 0.114 0.000 1.393 213 W HN -0.092 nan 8.180 nan 0.000 0.499 214 A N 4.389 127.255 122.820 0.077 0.000 3.453 214 A HA 0.432 4.752 4.320 -0.000 0.000 0.262 214 A C -2.562 174.955 177.584 -0.112 0.000 1.026 214 A CA -0.990 50.915 52.037 -0.219 0.000 0.938 214 A CB 0.074 18.530 19.000 -0.906 0.000 1.246 214 A HN 0.299 nan 8.150 nan 0.000 0.546 215 P HA 0.282 nan 4.420 nan 0.000 0.279 215 P C -0.013 177.151 177.300 -0.225 0.000 1.239 215 P CA 0.386 63.425 63.100 -0.101 0.000 0.789 215 P CB 0.943 32.627 31.700 -0.025 0.000 0.933 216 T N 2.045 116.367 114.554 -0.386 0.000 2.901 216 T HA 0.109 4.459 4.350 -0.000 0.000 0.301 216 T C 1.562 176.056 174.700 -0.343 0.000 1.012 216 T CA -0.253 61.537 62.100 -0.517 0.000 1.135 216 T CB 0.675 68.971 68.868 -0.954 0.000 0.936 216 T HN 0.110 nan 8.240 nan 0.000 0.539 217 V N 1.211 121.039 119.914 -0.144 0.000 2.581 217 V HA 0.224 4.344 4.120 -0.000 0.000 0.240 217 V C 0.836 177.007 176.094 0.127 0.000 1.054 217 V CA 0.788 63.130 62.300 0.069 0.000 1.076 217 V CB 0.119 32.083 31.823 0.235 0.000 0.748 217 V HN 0.775 nan 8.190 nan 0.000 0.474 218 E N 0.056 120.271 120.200 0.025 0.000 2.321 218 E HA 0.450 4.800 4.350 -0.000 0.000 0.278 218 E C -2.027 174.579 176.600 0.010 0.000 0.902 218 E CA -0.470 55.900 56.400 -0.050 0.000 0.758 218 E CB 2.653 32.166 29.700 -0.312 0.000 1.213 218 E HN 0.229 nan 8.360 nan 0.000 0.426 219 L N 2.650 123.963 121.223 0.149 0.000 2.410 219 L HA 0.615 4.955 4.340 -0.000 0.000 0.270 219 L C -1.274 175.694 176.870 0.163 0.000 0.983 219 L CA -0.224 54.707 54.840 0.152 0.000 0.822 219 L CB 2.212 44.414 42.059 0.238 0.000 1.285 219 L HN 0.466 nan 8.230 nan 0.000 0.409 220 T N 4.399 118.994 114.554 0.068 0.000 2.848 220 T HA 0.579 4.928 4.350 -0.000 0.000 0.285 220 T C -1.467 173.200 174.700 -0.055 0.000 0.995 220 T CA -0.344 61.734 62.100 -0.037 0.000 0.970 220 T CB 0.957 69.745 68.868 -0.133 0.000 0.976 220 T HN 0.650 nan 8.240 nan 0.000 0.441 221 W N 3.464 124.563 121.300 -0.335 0.000 3.033 221 W HA 0.582 5.242 4.660 -0.000 0.000 0.336 221 W C -1.631 174.593 176.519 -0.492 0.000 1.173 221 W CA -0.807 56.321 57.345 -0.361 0.000 1.185 221 W CB 0.922 30.300 29.460 -0.138 0.000 1.425 221 W HN 0.561 nan 8.180 nan 0.000 0.536 222 H N 3.243 122.293 119.070 -0.033 0.000 2.538 222 H HA 0.416 4.971 4.556 -0.000 0.000 0.353 222 H C -0.817 174.433 175.328 -0.131 0.000 1.109 222 H CA -0.946 54.936 56.048 -0.277 0.000 1.192 222 H CB 3.086 32.768 29.762 -0.134 0.000 1.555 222 H HN 0.359 nan 8.280 nan 0.000 0.518 223 L N 3.365 124.473 121.223 -0.192 0.000 2.260 223 L HA 0.248 4.587 4.340 -0.000 0.000 0.289 223 L C 0.810 177.682 176.870 0.003 0.000 1.057 223 L CA -0.157 54.690 54.840 0.012 0.000 0.811 223 L CB 0.447 42.464 42.059 -0.071 0.000 1.184 223 L HN 0.431 nan 8.230 nan 0.000 0.429 224 R N 3.976 124.493 120.500 0.028 0.000 2.254 224 R HA 0.566 4.905 4.340 -0.000 0.000 0.193 224 R C -0.190 176.096 176.300 -0.024 0.000 0.929 224 R CA 0.560 56.655 56.100 -0.009 0.000 1.038 224 R CB 0.017 30.308 30.300 -0.015 0.000 1.009 224 R HN 0.632 nan 8.270 nan 0.000 0.512 225 A N 0.677 123.481 122.820 -0.027 0.000 2.608 225 A HA 0.510 4.830 4.320 -0.000 0.000 0.292 225 A C -1.092 176.456 177.584 -0.061 0.000 1.066 225 A CA -0.751 51.261 52.037 -0.042 0.000 0.676 225 A CB 1.081 20.072 19.000 -0.014 0.000 1.277 225 A HN -0.032 nan 8.150 nan 0.000 0.413 226 I N 2.816 123.328 120.570 -0.097 0.000 2.517 226 I HA 0.254 4.423 4.170 -0.000 0.000 0.285 226 I C -1.927 174.174 176.117 -0.027 0.000 1.106 226 I CA -1.467 59.770 61.300 -0.106 0.000 1.402 226 I CB 0.049 37.966 38.000 -0.137 0.000 1.399 226 I HN 0.372 nan 8.210 nan 0.000 0.535 227 P HA 0.247 nan 4.420 nan 0.000 0.284 227 P C -0.316 177.014 177.300 0.049 0.000 1.253 227 P CA -0.548 62.576 63.100 0.041 0.000 0.800 227 P CB 1.275 33.011 31.700 0.060 0.000 0.961 228 E N 3.019 123.252 120.200 0.055 0.000 2.366 228 E HA 0.231 4.581 4.350 -0.000 0.000 0.266 228 E C -1.863 174.779 176.600 0.070 0.000 1.051 228 E CA -1.600 54.834 56.400 0.056 0.000 0.884 228 E CB -0.267 29.466 29.700 0.054 0.000 1.006 228 E HN 0.394 nan 8.360 nan 0.000 0.417 229 P HA 0.217 nan 4.420 nan 0.000 0.268 229 P C 0.052 177.390 177.300 0.063 0.000 1.208 229 P CA 0.162 63.300 63.100 0.063 0.000 0.777 229 P CB 0.550 32.278 31.700 0.047 0.000 0.875 230 G N 1.455 110.293 108.800 0.062 0.000 2.355 230 G HA2 0.080 4.040 3.960 -0.000 0.000 0.619 230 G HA3 0.080 4.040 3.960 -0.000 0.000 0.619 230 G C -3.327 171.636 174.900 0.104 0.000 1.337 230 G CA -1.027 44.111 45.100 0.062 0.000 0.993 230 G HN 0.454 nan 8.290 nan 0.000 0.599 231 P HA 0.387 nan 4.420 nan 0.000 0.266 231 P C -0.098 177.359 177.300 0.262 0.000 1.195 231 P CA 0.050 63.257 63.100 0.179 0.000 0.768 231 P CB 0.537 32.328 31.700 0.151 0.000 0.838 232 L N 1.893 123.290 121.223 0.290 0.000 2.289 232 L HA 0.529 4.869 4.340 -0.000 0.000 0.285 232 L C 0.860 177.881 176.870 0.252 0.000 1.049 232 L CA -0.970 54.025 54.840 0.258 0.000 0.804 232 L CB 1.175 43.343 42.059 0.182 0.000 1.195 232 L HN 0.355 nan 8.230 nan 0.000 0.428 233 A N 3.698 126.624 122.820 0.177 0.000 2.401 233 A HA 0.603 4.923 4.320 -0.000 0.000 0.259 233 A C -0.636 177.055 177.584 0.179 0.000 1.103 233 A CA -0.104 51.843 52.037 -0.150 0.000 0.789 233 A CB 0.043 18.931 19.000 -0.187 0.000 1.035 233 A HN 0.584 nan 8.150 nan 0.000 0.491 234 F N 0.474 120.415 119.950 -0.016 0.000 2.603 234 F HA 0.871 5.398 4.527 -0.000 0.000 0.317 234 F C -0.454 175.435 175.800 0.149 0.000 1.066 234 F CA -1.231 56.838 58.000 0.115 0.000 0.941 234 F CB 1.701 40.701 39.000 -0.000 0.000 1.291 234 F HN 0.638 nan 8.300 nan 0.000 0.472 235 R N 1.959 122.748 120.500 0.481 0.000 2.522 235 R HA 0.569 4.908 4.340 -0.000 0.000 0.283 235 R C -1.963 174.550 176.300 0.355 0.000 1.074 235 R CA -0.486 55.819 56.100 0.341 0.000 0.925 235 R CB 2.017 32.500 30.300 0.304 0.000 1.205 235 R HN 0.990 nan 8.270 nan 0.000 0.436 236 S N 2.413 118.310 115.700 0.328 0.000 2.519 236 S HA 0.616 5.085 4.470 -0.000 0.000 0.309 236 S C -0.781 173.919 174.600 0.167 0.000 1.100 236 S CA -0.258 58.077 58.200 0.225 0.000 1.059 236 S CB 1.401 64.731 63.200 0.216 0.000 1.008 236 S HN 0.700 nan 8.310 nan 0.000 0.478 237 T N 0.583 115.215 114.554 0.130 0.000 2.838 237 T HA 0.774 5.124 4.350 -0.000 0.000 0.292 237 T C -0.788 173.971 174.700 0.100 0.000 1.113 237 T CA -0.842 61.322 62.100 0.106 0.000 1.008 237 T CB 1.184 70.111 68.868 0.098 0.000 1.259 237 T HN 1.029 nan 8.240 nan 0.000 0.520 238 C N 0.518 119.871 119.300 0.087 0.000 2.931 238 C HA 0.806 5.266 4.460 -0.000 0.000 0.370 238 C C 1.005 176.040 174.990 0.075 0.000 1.071 238 C CA 0.241 59.318 59.018 0.098 0.000 1.266 238 C CB 0.404 28.209 27.740 0.108 0.000 1.691 238 C HN 1.317 nan 8.230 nan 0.000 0.511 239 A N 3.752 126.617 122.820 0.074 0.000 2.085 239 A HA 0.582 4.902 4.320 -0.000 0.000 0.208 239 A C 0.040 177.657 177.584 0.055 0.000 1.191 239 A CA 0.520 52.591 52.037 0.056 0.000 0.799 239 A CB 0.090 19.119 19.000 0.048 0.000 0.877 239 A HN 1.152 nan 8.150 nan 0.000 0.473 240 L N -0.548 120.719 121.223 0.074 0.000 2.526 240 L HA 0.561 4.900 4.340 -0.000 0.000 0.263 240 L C -1.830 175.111 176.870 0.119 0.000 0.943 240 L CA -0.376 54.510 54.840 0.077 0.000 0.859 240 L CB 2.406 44.503 42.059 0.063 0.000 1.313 240 L HN -0.122 nan 8.230 nan 0.000 0.406 241 V N 3.572 123.545 119.914 0.099 0.000 2.376 241 V HA 0.832 4.952 4.120 -0.000 0.000 0.287 241 V C -0.425 175.731 176.094 0.103 0.000 1.015 241 V CA -0.249 62.123 62.300 0.121 0.000 0.834 241 V CB 1.349 33.196 31.823 0.041 0.000 1.001 241 V HN 0.768 nan 8.190 nan 0.000 0.428 242 S N 3.243 119.033 115.700 0.151 0.000 2.535 242 S HA 0.499 4.969 4.470 -0.000 0.000 0.272 242 S C -0.346 174.380 174.600 0.211 0.000 1.149 242 S CA -0.294 57.988 58.200 0.136 0.000 0.888 242 S CB 1.495 64.757 63.200 0.104 0.000 1.110 242 S HN 0.945 nan 8.310 nan 0.000 0.463 243 D N 2.690 123.191 120.400 0.168 0.000 2.751 243 D HA -0.151 4.488 4.640 -0.000 0.000 0.233 243 D C 0.917 177.353 176.300 0.226 0.000 1.149 243 D CA 2.835 56.960 54.000 0.208 0.000 0.682 243 D CB -1.337 39.614 40.800 0.251 0.000 1.068 243 D HN 1.788 nan 8.370 nan 0.000 0.429 244 G N -2.328 106.535 108.800 0.105 0.000 2.148 244 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.254 244 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.254 244 G C 0.054 174.865 174.900 -0.147 0.000 0.981 244 G CA 0.364 45.429 45.100 -0.058 0.000 0.670 244 G HN 0.329 nan 8.290 nan 0.000 0.528 245 W N -0.226 121.117 121.300 0.072 0.000 2.761 245 W HA 0.771 5.430 4.660 -0.000 0.000 0.340 245 W C 0.054 176.654 176.519 0.134 0.000 1.072 245 W CA -1.275 56.101 57.345 0.053 0.000 1.215 245 W CB 1.090 30.550 29.460 -0.001 0.000 1.420 245 W HN 0.375 nan 8.180 nan 0.000 0.519 246 F N 0.373 120.421 119.950 0.162 0.000 2.613 246 F HA 0.578 5.105 4.527 -0.000 0.000 0.310 246 F C -0.805 175.024 175.800 0.049 0.000 1.085 246 F CA -1.553 56.483 58.000 0.059 0.000 0.945 246 F CB 1.302 40.280 39.000 -0.038 0.000 1.298 246 F HN 0.297 nan 8.300 nan 0.000 0.455 247 D N 0.997 121.474 120.400 0.129 0.000 2.177 247 D HA 0.263 4.903 4.640 -0.000 0.000 0.247 247 D C -1.293 175.086 176.300 0.133 0.000 1.063 247 D CA -0.247 53.766 54.000 0.022 0.000 0.867 247 D CB 2.393 43.216 40.800 0.038 0.000 1.168 247 D HN 0.887 nan 8.370 nan 0.000 0.445 248 E N 2.128 122.350 120.200 0.036 0.000 2.220 248 E HA 0.196 4.546 4.350 -0.000 0.000 0.256 248 E C -1.230 175.395 176.600 0.042 0.000 0.881 248 E CA -0.811 55.647 56.400 0.097 0.000 0.766 248 E CB 0.701 30.472 29.700 0.117 0.000 1.187 248 E HN 0.304 nan 8.360 nan 0.000 0.419 249 N N 4.111 122.850 118.700 0.065 0.000 2.501 249 N HA 0.239 4.978 4.740 -0.000 0.000 0.245 249 N C -1.115 174.433 175.510 0.063 0.000 0.974 249 N CA -0.353 52.730 53.050 0.056 0.000 0.941 249 N CB 1.943 40.469 38.487 0.066 0.000 1.122 249 N HN 0.156 nan 8.380 nan 0.000 0.507 250 V N 2.234 122.167 119.914 0.032 0.000 2.384 250 V HA 0.286 4.405 4.120 -0.000 0.000 0.287 250 V C -0.240 175.839 176.094 -0.025 0.000 1.020 250 V CA -0.727 61.589 62.300 0.027 0.000 0.850 250 V CB 1.802 33.606 31.823 -0.032 0.000 0.987 250 V HN 0.461 nan 8.190 nan 0.000 0.436 251 D N 4.629 125.008 120.400 -0.034 0.000 2.185 251 D HA 0.649 5.289 4.640 -0.000 0.000 0.247 251 D C -0.612 175.453 176.300 -0.392 0.000 1.027 251 D CA -0.190 53.624 54.000 -0.310 0.000 0.861 251 D CB 2.577 43.102 40.800 -0.459 0.000 1.202 251 D HN 0.297 nan 8.370 nan 0.000 0.453 252 L N 1.370 122.267 121.223 -0.543 0.000 2.362 252 L HA 0.505 4.845 4.340 -0.000 0.000 0.275 252 L C -0.528 176.085 176.870 -0.428 0.000 0.998 252 L CA -0.875 53.793 54.840 -0.287 0.000 0.820 252 L CB 2.146 44.106 42.059 -0.164 0.000 1.270 252 L HN 0.185 nan 8.230 nan 0.000 0.415 253 W N 1.534 122.841 121.300 0.011 0.000 2.706 253 W HA 0.299 4.959 4.660 -0.000 0.000 0.346 253 W C -0.361 176.180 176.519 0.036 0.000 1.071 253 W CA -0.623 56.731 57.345 0.015 0.000 1.206 253 W CB 2.340 31.797 29.460 -0.006 0.000 1.413 253 W HN 0.511 nan 8.180 nan 0.000 0.542 254 D N -0.275 120.282 120.400 0.262 0.000 2.466 254 D HA 0.346 4.986 4.640 -0.000 0.000 0.262 254 D C 1.149 177.565 176.300 0.193 0.000 1.177 254 D CA -0.411 53.704 54.000 0.191 0.000 1.035 254 D CB 0.213 41.091 40.800 0.129 0.000 1.105 254 D HN 0.298 nan 8.370 nan 0.000 0.551 255 A N -0.013 122.900 122.820 0.154 0.000 1.997 255 A HA -0.248 4.071 4.320 -0.000 0.000 0.221 255 A C 1.955 179.602 177.584 0.105 0.000 1.172 255 A CA 2.086 54.200 52.037 0.129 0.000 0.645 255 A CB -0.827 18.229 19.000 0.093 0.000 0.813 255 A HN 0.674 nan 8.150 nan 0.000 0.454 256 R N -1.076 119.485 120.500 0.101 0.000 2.356 256 R HA 0.303 4.642 4.340 -0.000 0.000 0.234 256 R C 0.992 177.345 176.300 0.089 0.000 0.929 256 R CA 0.816 56.965 56.100 0.081 0.000 1.084 256 R CB -0.774 29.567 30.300 0.069 0.000 1.105 256 R HN 0.868 nan 8.270 nan 0.000 0.515 257 G N 1.637 110.511 108.800 0.123 0.000 2.153 257 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.252 257 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.252 257 G C -0.250 174.798 174.900 0.247 0.000 0.994 257 G CA -0.109 45.065 45.100 0.124 0.000 0.698 257 G HN 0.271 nan 8.290 nan 0.000 0.521 258 R N -0.407 120.238 120.500 0.241 0.000 2.308 258 R HA 0.428 4.768 4.340 -0.000 0.000 0.305 258 R C 0.400 176.842 176.300 0.237 0.000 1.053 258 R CA -1.004 55.223 56.100 0.212 0.000 0.957 258 R CB 1.241 31.607 30.300 0.110 0.000 1.022 258 R HN 0.298 nan 8.270 nan 0.000 0.461 259 L N 4.446 125.758 121.223 0.148 0.000 2.462 259 L HA -0.031 4.308 4.340 -0.000 0.000 0.272 259 L C 1.004 177.790 176.870 -0.140 0.000 1.166 259 L CA 0.533 55.231 54.840 -0.236 0.000 0.880 259 L CB 0.877 42.819 42.059 -0.195 0.000 1.142 259 L HN 0.585 nan 8.230 nan 0.000 0.473 260 V N 1.932 121.736 119.914 -0.184 0.000 3.473 260 V HA 0.707 4.827 4.120 -0.000 0.000 0.253 260 V C 0.483 176.577 176.094 -0.001 0.000 1.340 260 V CA 0.462 62.727 62.300 -0.059 0.000 1.103 260 V CB -0.151 31.664 31.823 -0.013 0.000 0.881 260 V HN 0.874 nan 8.190 nan 0.000 0.451 261 A N 0.299 123.067 122.820 -0.086 0.000 2.455 261 A HA 0.825 5.144 4.320 -0.000 0.000 0.300 261 A C -1.044 176.514 177.584 -0.043 0.000 1.040 261 A CA -0.514 51.559 52.037 0.059 0.000 0.697 261 A CB 1.717 20.695 19.000 -0.037 0.000 1.265 261 A HN 0.417 nan 8.150 nan 0.000 0.407 262 Q N 0.894 120.763 119.800 0.116 0.000 2.309 262 Q HA 0.599 4.939 4.340 -0.000 0.000 0.270 262 Q C -0.887 175.208 176.000 0.158 0.000 1.023 262 Q CA -0.390 55.457 55.803 0.073 0.000 0.758 262 Q CB 2.210 31.008 28.738 0.099 0.000 1.247 262 Q HN 0.643 nan 8.270 nan 0.000 0.455 263 S N 2.427 118.178 115.700 0.085 0.000 2.513 263 S HA 0.681 5.151 4.470 -0.000 0.000 0.299 263 S C -1.314 173.314 174.600 0.048 0.000 1.087 263 S CA -0.632 57.623 58.200 0.090 0.000 1.012 263 S CB 1.120 64.330 63.200 0.016 0.000 1.044 263 S HN 0.612 nan 8.310 nan 0.000 0.485 264 R N 2.681 123.205 120.500 0.040 0.000 2.538 264 R HA 0.435 4.775 4.340 -0.000 0.000 0.292 264 R C -1.314 174.980 176.300 -0.010 0.000 1.008 264 R CA -0.524 55.585 56.100 0.015 0.000 0.896 264 R CB 1.279 31.593 30.300 0.023 0.000 1.187 264 R HN 0.813 nan 8.270 nan 0.000 0.440 265 Q N 3.502 123.271 119.800 -0.050 0.000 2.377 265 Q HA 0.507 4.846 4.340 -0.000 0.000 0.271 265 Q C -1.565 174.338 176.000 -0.162 0.000 1.077 265 Q CA -1.104 54.638 55.803 -0.101 0.000 0.820 265 Q CB 2.397 31.045 28.738 -0.150 0.000 1.347 265 Q HN 0.395 nan 8.270 nan 0.000 0.444 266 L N 1.742 122.871 121.223 -0.158 0.000 2.307 266 L HA 0.898 5.238 4.340 -0.000 0.000 0.284 266 L C -1.394 175.353 176.870 -0.205 0.000 1.023 266 L CA -0.293 54.452 54.840 -0.158 0.000 0.810 266 L CB 1.710 43.736 42.059 -0.055 0.000 1.231 266 L HN 0.943 nan 8.230 nan 0.000 0.423 267 A N 4.411 126.986 122.820 -0.409 0.000 2.556 267 A HA 0.839 5.159 4.320 -0.000 0.000 0.294 267 A C -0.973 176.375 177.584 -0.394 0.000 1.091 267 A CA -0.891 50.839 52.037 -0.511 0.000 0.704 267 A CB 1.478 19.916 19.000 -0.937 0.000 1.300 267 A HN 0.543 nan 8.150 nan 0.000 0.406 268 R N -0.166 120.145 120.500 -0.314 0.000 2.560 268 R HA 0.613 4.953 4.340 -0.000 0.000 0.270 268 R C -0.872 175.385 176.300 -0.073 0.000 1.074 268 R CA -0.412 55.506 56.100 -0.304 0.000 1.140 268 R CB 1.459 31.654 30.300 -0.174 0.000 1.073 268 R HN 0.797 nan 8.270 nan 0.000 0.527 269 V N 0.154 119.951 119.914 -0.195 0.000 2.851 269 V HA 0.836 4.955 4.120 -0.000 0.000 0.307 269 V C -0.746 174.808 176.094 -0.899 0.000 1.129 269 V CA -0.103 61.942 62.300 -0.425 0.000 0.932 269 V CB 2.128 33.802 31.823 -0.249 0.000 1.024 269 V HN 0.938 nan 8.190 nan 0.000 0.426 270 G N 5.351 113.240 108.800 -1.518 0.000 2.506 270 G HA2 0.635 4.594 3.960 -0.000 0.000 0.292 270 G HA3 0.635 4.594 3.960 -0.000 0.000 0.292 270 G C -1.823 172.379 174.900 -1.164 0.000 1.425 270 G CA -0.854 43.352 45.100 -1.491 0.000 0.788 270 G HN 0.723 nan 8.290 nan 0.000 0.490 271 R N 0.000 120.253 120.500 -0.411 0.000 2.786 271 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 271 R CA 0.000 56.051 56.100 -0.081 0.000 0.921 271 R CB 0.000 30.270 30.300 -0.050 0.000 0.687 271 R HN 0.000 nan 8.270 nan 0.000 0.535