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 1xwk_1_C DATA FIRST_RESID 1 DATA SEQUENCE PMILGYWDIR GLAHAIRLLL EYTDSSYEEK KYTMGDAPDY DRSQWLNEKF DATA SEQUENCE KLGLDFPNLP YLIDGAHKIT QSNAILCYIA RKHNLCGETE EEKIRVDILE DATA SEQUENCE NQTMDNHMQL GMICYNPEFE KLKPKYLEEL PEKLKLYSEF LGKRPWFAGN DATA SEQUENCE KITFVDFLVY DVLDLHRIFE PKCLDAFPNL KDFISRFEGL EKISAYMKSS DATA SEQUENCE RFLPRPVFSK MAVWGNK 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.366 177.300 0.111 0.000 1.155 1 P CA 0.000 63.147 63.100 0.079 0.000 0.800 1 P CB 0.000 31.734 31.700 0.057 0.000 0.726 2 M N 1.138 120.826 119.600 0.147 0.000 2.232 2 M HA 0.331 4.812 4.480 0.001 0.000 0.321 2 M C 0.543 176.949 176.300 0.176 0.000 1.101 2 M CA 0.098 55.495 55.300 0.163 0.000 1.181 2 M CB 0.415 33.115 32.600 0.167 0.000 1.432 2 M HN 0.423 nan 8.290 nan 0.000 0.457 3 I N 3.007 123.667 120.570 0.149 0.000 2.500 3 I HA 0.361 4.532 4.170 0.001 0.000 0.286 3 I C -1.879 174.275 176.117 0.061 0.000 1.063 3 I CA -1.007 60.374 61.300 0.135 0.000 1.062 3 I CB 1.362 39.448 38.000 0.144 0.000 1.223 3 I HN 0.566 nan 8.210 nan 0.000 0.435 4 L N 8.447 129.664 121.223 -0.011 0.000 2.262 4 L HA 0.744 5.085 4.340 0.001 0.000 0.288 4 L C 0.022 176.693 176.870 -0.332 0.000 1.035 4 L CA 0.127 54.857 54.840 -0.183 0.000 0.820 4 L CB 1.017 42.974 42.059 -0.170 0.000 1.204 4 L HN 0.651 nan 8.230 nan 0.000 0.424 5 G N 3.622 111.902 108.800 -0.867 0.000 2.356 5 G HA2 0.490 4.451 3.960 0.001 0.000 0.298 5 G HA3 0.490 4.451 3.960 0.001 0.000 0.298 5 G C -1.673 172.900 174.900 -0.546 0.000 1.145 5 G CA -0.088 44.431 45.100 -0.969 0.000 0.850 5 G HN 0.610 nan 8.290 nan 0.000 0.487 6 Y N 0.240 120.317 120.300 -0.371 0.000 2.925 6 Y HA 0.446 4.996 4.550 0.001 0.000 0.349 6 Y C -1.173 174.608 175.900 -0.199 0.000 1.342 6 Y CA -2.026 55.849 58.100 -0.375 0.000 1.093 6 Y CB 0.584 38.923 38.460 -0.202 0.000 1.571 6 Y HN 0.647 nan 8.280 nan 0.000 0.438 7 W N 1.737 122.673 121.300 -0.607 0.000 2.086 7 W HA 0.232 4.893 4.660 0.001 0.000 0.355 7 W C 0.533 176.986 176.519 -0.109 0.000 1.313 7 W CA -0.047 57.096 57.345 -0.337 0.000 1.358 7 W CB 0.359 29.517 29.460 -0.505 0.000 1.166 7 W HN 0.402 nan 8.180 nan 0.000 0.630 8 D N 2.447 122.999 120.400 0.254 0.000 2.982 8 D HA 0.114 4.754 4.640 0.001 0.000 0.238 8 D C -0.454 175.924 176.300 0.131 0.000 1.168 8 D CA 0.203 54.301 54.000 0.162 0.000 0.947 8 D CB -0.910 39.968 40.800 0.131 0.000 1.147 8 D HN 0.319 nan 8.370 nan 0.000 0.450 9 I N -3.890 116.781 120.570 0.167 0.000 3.354 9 I HA 0.483 4.653 4.170 0.001 0.000 0.316 9 I C 1.084 177.338 176.117 0.228 0.000 1.182 9 I CA -1.251 60.130 61.300 0.135 0.000 0.942 9 I CB 1.979 40.039 38.000 0.100 0.000 1.299 9 I HN -0.290 nan 8.210 nan 0.000 0.473 10 R N 1.178 121.756 120.500 0.130 0.000 2.060 10 R HA 0.256 4.597 4.340 0.001 0.000 0.218 10 R C 1.354 177.827 176.300 0.289 0.000 1.200 10 R CA 1.656 57.824 56.100 0.113 0.000 0.935 10 R CB -1.007 29.201 30.300 -0.154 0.000 0.814 10 R HN 1.119 nan 8.270 nan 0.000 0.460 11 G N 0.576 109.505 108.800 0.214 0.000 2.651 11 G HA2 -0.376 3.584 3.960 0.001 0.000 0.315 11 G HA3 -0.376 3.584 3.960 0.001 0.000 0.315 11 G C 0.767 175.831 174.900 0.273 0.000 1.258 11 G CA 0.641 45.971 45.100 0.383 0.000 1.002 11 G HN 0.398 nan 8.290 nan 0.000 0.551 12 L N 1.121 122.451 121.223 0.178 0.000 2.313 12 L HA 0.230 4.571 4.340 0.001 0.000 0.214 12 L C 3.272 179.947 176.870 -0.324 0.000 1.119 12 L CA 1.313 56.072 54.840 -0.136 0.000 0.809 12 L CB -0.473 41.505 42.059 -0.135 0.000 0.933 12 L HN 0.683 nan 8.230 nan 0.000 0.449 13 A N -1.138 121.317 122.820 -0.607 0.000 2.119 13 A HA -0.192 4.129 4.320 0.001 0.000 0.216 13 A C 1.889 179.425 177.584 -0.080 0.000 1.152 13 A CA 0.780 52.534 52.037 -0.472 0.000 0.708 13 A CB -0.540 18.100 19.000 -0.599 0.000 0.805 13 A HN 0.374 nan 8.150 nan 0.000 0.460 14 H N 0.700 119.746 119.070 -0.041 0.000 2.254 14 H HA -0.138 4.419 4.556 0.001 0.000 0.294 14 H C 2.346 177.770 175.328 0.161 0.000 1.071 14 H CA 2.380 58.487 56.048 0.098 0.000 1.228 14 H CB -0.409 29.430 29.762 0.128 0.000 1.358 14 H HN 0.386 nan 8.280 nan 0.000 0.495 15 A N 0.358 123.284 122.820 0.176 0.000 1.986 15 A HA -0.171 4.150 4.320 0.001 0.000 0.220 15 A C 2.677 180.306 177.584 0.075 0.000 1.171 15 A CA 1.882 54.041 52.037 0.204 0.000 0.640 15 A CB -0.929 18.204 19.000 0.221 0.000 0.811 15 A HN 0.526 nan 8.150 nan 0.000 0.451 16 I N -1.180 119.361 120.570 -0.048 0.000 2.163 16 I HA -0.269 3.901 4.170 0.001 0.000 0.240 16 I C 2.777 178.770 176.117 -0.207 0.000 1.081 16 I CA 1.492 62.696 61.300 -0.159 0.000 1.353 16 I CB -0.421 37.458 38.000 -0.203 0.000 1.054 16 I HN 0.286 nan 8.210 nan 0.000 0.407 17 R N 0.741 121.141 120.500 -0.166 0.000 2.083 17 R HA -0.163 4.178 4.340 0.001 0.000 0.237 17 R C 2.348 178.505 176.300 -0.237 0.000 1.137 17 R CA 1.403 57.381 56.100 -0.203 0.000 0.951 17 R CB -0.504 29.803 30.300 0.012 0.000 0.851 17 R HN 0.341 nan 8.270 nan 0.000 0.434 18 L N 0.306 121.499 121.223 -0.050 0.000 2.012 18 L HA -0.220 4.120 4.340 0.001 0.000 0.210 18 L C 2.459 179.460 176.870 0.218 0.000 1.073 18 L CA 0.873 55.799 54.840 0.143 0.000 0.748 18 L CB -0.518 41.845 42.059 0.506 0.000 0.891 18 L HN 0.198 nan 8.230 nan 0.000 0.431 19 L N -0.049 121.137 121.223 -0.062 0.000 1.994 19 L HA -0.219 4.122 4.340 0.001 0.000 0.208 19 L C 2.424 179.133 176.870 -0.268 0.000 1.071 19 L CA 1.672 56.190 54.840 -0.538 0.000 0.745 19 L CB -0.470 41.128 42.059 -0.769 0.000 0.892 19 L HN 0.069 nan 8.230 nan 0.000 0.431 20 L N -0.599 120.446 121.223 -0.296 0.000 2.051 20 L HA -0.263 4.078 4.340 0.001 0.000 0.214 20 L C 2.697 179.479 176.870 -0.146 0.000 1.076 20 L CA 1.427 56.090 54.840 -0.295 0.000 0.758 20 L CB -0.646 41.052 42.059 -0.602 0.000 0.890 20 L HN 0.377 nan 8.230 nan 0.000 0.433 21 E N -0.794 119.313 120.200 -0.155 0.000 2.047 21 E HA -0.257 4.094 4.350 0.001 0.000 0.191 21 E C 1.999 178.575 176.600 -0.041 0.000 0.987 21 E CA 1.371 57.700 56.400 -0.117 0.000 0.799 21 E CB -0.423 29.030 29.700 -0.412 0.000 0.752 21 E HN 0.524 nan 8.360 nan 0.000 0.449 22 Y N 1.948 122.185 120.300 -0.106 0.000 2.403 22 Y HA -0.183 4.368 4.550 0.001 0.000 0.291 22 Y C 2.102 177.911 175.900 -0.153 0.000 1.143 22 Y CA 1.942 59.998 58.100 -0.073 0.000 1.257 22 Y CB 0.007 38.529 38.460 0.104 0.000 0.984 22 Y HN 0.043 nan 8.280 nan 0.000 0.550 23 T N -4.203 110.255 114.554 -0.160 0.000 3.086 23 T HA 0.105 4.455 4.350 0.001 0.000 0.250 23 T C 0.527 175.059 174.700 -0.280 0.000 1.074 23 T CA 0.411 62.256 62.100 -0.424 0.000 0.988 23 T CB -0.142 68.225 68.868 -0.835 0.000 0.988 23 T HN 0.351 nan 8.240 nan 0.000 0.530 24 D N 0.965 121.274 120.400 -0.152 0.000 2.945 24 D HA -0.129 4.512 4.640 0.001 0.000 0.225 24 D C -0.560 175.745 176.300 0.008 0.000 1.158 24 D CA 0.598 54.562 54.000 -0.060 0.000 0.805 24 D CB -1.538 39.221 40.800 -0.067 0.000 1.098 24 D HN 0.497 nan 8.370 nan 0.000 0.426 25 S N -0.037 115.680 115.700 0.028 0.000 2.562 25 S HA 0.150 4.620 4.470 0.001 0.000 0.281 25 S C 0.472 175.196 174.600 0.207 0.000 1.333 25 S CA -0.121 58.145 58.200 0.109 0.000 1.052 25 S CB 1.694 64.934 63.200 0.067 0.000 0.884 25 S HN 0.261 nan 8.310 nan 0.000 0.506 26 S N 3.219 119.010 115.700 0.151 0.000 2.422 26 S HA 0.507 4.978 4.470 0.001 0.000 0.283 26 S C -0.795 173.918 174.600 0.189 0.000 1.163 26 S CA -0.570 57.693 58.200 0.104 0.000 1.054 26 S CB -0.607 62.629 63.200 0.060 0.000 0.967 26 S HN 0.610 nan 8.310 nan 0.000 0.499 27 Y N 1.702 122.009 120.300 0.011 0.000 2.670 27 Y HA 0.735 5.285 4.550 0.001 0.000 0.334 27 Y C -0.846 175.065 175.900 0.018 0.000 1.185 27 Y CA -1.190 56.920 58.100 0.015 0.000 1.053 27 Y CB 0.650 39.112 38.460 0.004 0.000 1.298 27 Y HN 0.464 nan 8.280 nan 0.000 0.459 28 E N 0.543 120.847 120.200 0.172 0.000 2.412 28 E HA 0.530 4.881 4.350 0.001 0.000 0.255 28 E C -1.487 175.254 176.600 0.235 0.000 0.933 28 E CA -1.317 55.133 56.400 0.082 0.000 0.823 28 E CB 2.550 32.283 29.700 0.056 0.000 1.352 28 E HN 0.661 nan 8.360 nan 0.000 0.406 29 E N 0.825 121.101 120.200 0.126 0.000 2.275 29 E HA 0.223 4.574 4.350 0.001 0.000 0.270 29 E C -1.238 175.365 176.600 0.005 0.000 0.882 29 E CA -0.802 55.656 56.400 0.096 0.000 0.758 29 E CB 2.104 31.887 29.700 0.138 0.000 1.195 29 E HN 0.031 nan 8.360 nan 0.000 0.419 30 K N 3.366 123.728 120.400 -0.064 0.000 2.356 30 K HA 0.201 4.522 4.320 0.001 0.000 0.243 30 K C -1.002 175.419 176.600 -0.299 0.000 1.072 30 K CA -0.349 55.836 56.287 -0.171 0.000 1.014 30 K CB 0.036 32.470 32.500 -0.111 0.000 1.523 30 K HN 0.218 nan 8.250 nan 0.000 0.455 31 K N 3.092 123.370 120.400 -0.203 0.000 2.297 31 K HA 0.169 4.489 4.320 0.001 0.000 0.286 31 K C -0.709 175.763 176.600 -0.213 0.000 1.053 31 K CA -0.323 55.895 56.287 -0.115 0.000 0.940 31 K CB 0.576 33.079 32.500 0.005 0.000 1.019 31 K HN 0.333 nan 8.250 nan 0.000 0.475 32 Y N 0.764 121.077 120.300 0.021 0.000 2.342 32 Y HA 0.194 4.745 4.550 0.001 0.000 0.334 32 Y C 0.506 176.600 175.900 0.324 0.000 1.067 32 Y CA -0.567 57.603 58.100 0.118 0.000 1.128 32 Y CB 1.819 40.200 38.460 -0.131 0.000 1.200 32 Y HN 0.449 nan 8.280 nan 0.000 0.464 33 T N 4.810 119.627 114.554 0.437 0.000 2.795 33 T HA 0.382 4.732 4.350 0.001 0.000 0.282 33 T C -0.400 174.502 174.700 0.337 0.000 0.980 33 T CA -0.694 61.601 62.100 0.326 0.000 1.012 33 T CB 0.719 69.701 68.868 0.189 0.000 0.936 33 T HN 0.543 nan 8.240 nan 0.000 0.457 34 M N 2.798 122.504 119.600 0.177 0.000 2.264 34 M HA 0.545 5.026 4.480 0.001 0.000 0.352 34 M C 0.666 177.016 176.300 0.083 0.000 1.173 34 M CA -0.458 54.869 55.300 0.044 0.000 1.075 34 M CB 0.672 33.113 32.600 -0.264 0.000 1.621 34 M HN 0.787 nan 8.290 nan 0.000 0.457 35 G N 3.077 111.942 108.800 0.108 0.000 2.636 35 G HA2 0.125 4.086 3.960 0.001 0.000 0.246 35 G HA3 0.125 4.086 3.960 0.001 0.000 0.246 35 G C -0.712 174.238 174.900 0.084 0.000 1.216 35 G CA -0.458 44.692 45.100 0.083 0.000 0.854 35 G HN 0.781 nan 8.290 nan 0.000 0.572 36 D N -0.463 119.945 120.400 0.013 0.000 2.384 36 D HA 0.454 5.095 4.640 0.001 0.000 0.244 36 D C 1.015 177.145 176.300 -0.283 0.000 1.251 36 D CA 0.573 54.547 54.000 -0.043 0.000 0.961 36 D CB 0.719 41.489 40.800 -0.050 0.000 1.116 36 D HN 0.572 nan 8.370 nan 0.000 0.484 37 A N 1.075 123.619 122.820 -0.460 0.000 2.448 37 A HA 0.225 4.546 4.320 0.001 0.000 0.239 37 A C -1.338 176.009 177.584 -0.395 0.000 1.080 37 A CA -0.538 51.025 52.037 -0.790 0.000 0.779 37 A CB -0.118 18.582 19.000 -0.500 0.000 1.026 37 A HN 0.626 nan 8.150 nan 0.000 0.499 38 P HA 0.076 nan 4.420 nan 0.000 0.252 38 P C -0.083 176.975 177.300 -0.405 0.000 1.218 38 P CA 0.707 63.560 63.100 -0.411 0.000 0.807 38 P CB 0.246 31.835 31.700 -0.184 0.000 1.072 39 D N -0.720 119.505 120.400 -0.292 0.000 2.149 39 D HA -0.095 4.545 4.640 0.001 0.000 0.201 39 D C -0.175 176.118 176.300 -0.012 0.000 0.972 39 D CA 0.724 54.655 54.000 -0.114 0.000 0.835 39 D CB -0.569 40.200 40.800 -0.052 0.000 0.966 39 D HN -0.030 nan 8.370 nan 0.000 0.476 40 Y N 0.294 120.587 120.300 -0.012 0.000 3.234 40 Y HA -0.231 4.319 4.550 0.001 0.000 0.207 40 Y C -0.140 175.754 175.900 -0.011 0.000 1.316 40 Y CA -0.253 57.827 58.100 -0.034 0.000 1.309 40 Y CB -2.644 35.783 38.460 -0.055 0.000 1.408 40 Y HN 0.029 nan 8.280 nan 0.000 0.544 41 D N 0.686 121.159 120.400 0.121 0.000 2.662 41 D HA -0.010 4.631 4.640 0.001 0.000 0.237 41 D C 1.097 177.498 176.300 0.168 0.000 1.154 41 D CA 0.742 54.816 54.000 0.123 0.000 0.861 41 D CB 0.629 41.486 40.800 0.095 0.000 1.146 41 D HN 0.443 nan 8.370 nan 0.000 0.518 42 R N 1.893 122.516 120.500 0.205 0.000 2.334 42 R HA 0.017 4.357 4.340 0.001 0.000 0.212 42 R C 2.256 178.773 176.300 0.361 0.000 0.897 42 R CA 0.547 56.851 56.100 0.340 0.000 1.056 42 R CB 0.097 30.627 30.300 0.382 0.000 1.046 42 R HN 0.547 nan 8.270 nan 0.000 0.513 43 S N 1.235 117.074 115.700 0.231 0.000 2.421 43 S HA -0.379 4.091 4.470 0.001 0.000 0.239 43 S C 1.970 176.700 174.600 0.215 0.000 1.054 43 S CA 1.670 59.977 58.200 0.178 0.000 1.035 43 S CB -0.299 62.979 63.200 0.130 0.000 0.840 43 S HN 0.419 nan 8.310 nan 0.000 0.475 44 Q N -0.227 119.758 119.800 0.308 0.000 2.135 44 Q HA -0.149 4.192 4.340 0.001 0.000 0.204 44 Q C 1.921 178.213 176.000 0.487 0.000 0.981 44 Q CA 1.709 57.737 55.803 0.375 0.000 0.856 44 Q CB -0.241 28.756 28.738 0.432 0.000 0.902 44 Q HN 0.940 nan 8.270 nan 0.000 0.425 45 W N -0.026 121.367 121.300 0.155 0.000 2.525 45 W HA -0.031 4.629 4.660 0.001 0.000 0.288 45 W C 1.221 177.646 176.519 -0.157 0.000 1.200 45 W CA 0.160 57.327 57.345 -0.296 0.000 1.349 45 W CB -0.003 29.019 29.460 -0.729 0.000 1.102 45 W HN 0.098 nan 8.180 nan 0.000 0.558 46 L N 1.702 122.773 121.223 -0.254 0.000 2.083 46 L HA -0.265 4.076 4.340 0.001 0.000 0.209 46 L C 1.896 178.630 176.870 -0.226 0.000 1.083 46 L CA 1.291 55.911 54.840 -0.367 0.000 0.752 46 L CB -1.070 40.940 42.059 -0.083 0.000 0.899 46 L HN -0.008 nan 8.230 nan 0.000 0.433 47 N N -0.269 118.388 118.700 -0.073 0.000 2.512 47 N HA -0.128 4.613 4.740 0.001 0.000 0.183 47 N C 1.463 176.950 175.510 -0.038 0.000 1.073 47 N CA 0.855 53.896 53.050 -0.015 0.000 0.911 47 N CB 0.139 38.657 38.487 0.050 0.000 0.964 47 N HN 0.485 nan 8.380 nan 0.000 0.447 48 E N -0.303 119.826 120.200 -0.119 0.000 2.421 48 E HA 0.075 4.425 4.350 0.001 0.000 0.209 48 E C 1.402 177.779 176.600 -0.371 0.000 0.871 48 E CA -0.152 56.186 56.400 -0.103 0.000 1.064 48 E CB 0.495 30.277 29.700 0.137 0.000 1.075 48 E HN 0.117 nan 8.360 nan 0.000 0.513 49 K N 0.536 120.399 120.400 -0.895 0.000 2.090 49 K HA -0.209 4.112 4.320 0.001 0.000 0.218 49 K C 0.971 176.981 176.600 -0.983 0.000 1.055 49 K CA 1.843 57.236 56.287 -1.489 0.000 0.941 49 K CB -0.162 31.227 32.500 -1.851 0.000 0.722 49 K HN 0.061 nan 8.250 nan 0.000 0.458 50 F N -0.012 119.726 119.950 -0.352 0.000 2.693 50 F HA 0.155 4.682 4.527 0.001 0.000 0.303 50 F C 1.366 177.070 175.800 -0.161 0.000 1.097 50 F CA -0.198 57.670 58.000 -0.220 0.000 1.330 50 F CB 0.638 39.531 39.000 -0.178 0.000 1.067 50 F HN -0.126 nan 8.300 nan 0.000 0.565 51 K N 0.161 120.528 120.400 -0.055 0.000 2.361 51 K HA 0.268 4.589 4.320 0.001 0.000 0.194 51 K C 1.532 178.100 176.600 -0.053 0.000 1.032 51 K CA 0.388 56.656 56.287 -0.031 0.000 1.048 51 K CB 0.097 32.585 32.500 -0.019 0.000 0.842 51 K HN 0.386 nan 8.250 nan 0.000 0.526 52 L N 0.292 121.449 121.223 -0.110 0.000 2.554 52 L HA 0.091 4.431 4.340 0.001 0.000 0.226 52 L C 1.038 177.849 176.870 -0.099 0.000 1.137 52 L CA 0.589 55.356 54.840 -0.121 0.000 0.863 52 L CB -0.461 41.454 42.059 -0.241 0.000 0.985 52 L HN 0.351 nan 8.230 nan 0.000 0.451 53 G N 0.533 109.284 108.800 -0.080 0.000 2.143 53 G HA2 -0.275 3.686 3.960 0.001 0.000 0.248 53 G HA3 -0.275 3.686 3.960 0.001 0.000 0.248 53 G C 0.246 175.102 174.900 -0.074 0.000 0.991 53 G CA -0.177 44.886 45.100 -0.062 0.000 0.689 53 G HN 0.227 nan 8.290 nan 0.000 0.522 54 L N 0.241 121.403 121.223 -0.102 0.000 2.439 54 L HA 0.254 4.595 4.340 0.001 0.000 0.269 54 L C 1.452 178.266 176.870 -0.093 0.000 1.179 54 L CA -0.418 54.371 54.840 -0.085 0.000 0.828 54 L CB 0.384 42.383 42.059 -0.101 0.000 1.106 54 L HN 0.055 nan 8.230 nan 0.000 0.467 55 D N 1.556 121.904 120.400 -0.087 0.000 2.110 55 D HA -0.060 4.581 4.640 0.001 0.000 0.202 55 D C 0.197 176.215 176.300 -0.470 0.000 0.975 55 D CA 1.826 55.673 54.000 -0.255 0.000 0.839 55 D CB 0.193 40.883 40.800 -0.182 0.000 0.996 55 D HN 0.277 nan 8.370 nan 0.000 0.464 56 F N 0.760 120.720 119.950 0.016 0.000 2.449 56 F HA 0.315 4.842 4.527 0.001 0.000 0.329 56 F C -2.280 173.532 175.800 0.019 0.000 1.245 56 F CA -2.142 55.876 58.000 0.031 0.000 1.193 56 F CB 1.136 40.156 39.000 0.033 0.000 1.425 56 F HN -0.343 nan 8.300 nan 0.000 0.544 57 P HA -0.115 nan 4.420 nan 0.000 0.255 57 P C -0.127 177.262 177.300 0.149 0.000 1.141 57 P CA 0.943 64.016 63.100 -0.044 0.000 0.767 57 P CB 0.311 31.718 31.700 -0.487 0.000 0.726 58 N N 2.353 121.235 118.700 0.303 0.000 3.339 58 N HA 0.467 5.208 4.740 0.001 0.000 0.275 58 N C -1.970 173.595 175.510 0.091 0.000 1.514 58 N CA -0.490 52.728 53.050 0.280 0.000 0.879 58 N CB 0.829 39.422 38.487 0.177 0.000 1.557 58 N HN 0.069 nan 8.380 nan 0.000 0.524 59 L N 1.641 122.829 121.223 -0.058 0.000 2.431 59 L HA 0.567 4.908 4.340 0.001 0.000 0.266 59 L C -2.224 174.702 176.870 0.093 0.000 0.978 59 L CA -1.475 53.262 54.840 -0.172 0.000 0.822 59 L CB 2.667 44.331 42.059 -0.660 0.000 1.310 59 L HN 0.452 nan 8.230 nan 0.000 0.409 60 P HA 0.231 nan 4.420 nan 0.000 0.276 60 P C -1.797 175.473 177.300 -0.050 0.000 1.244 60 P CA -0.200 62.832 63.100 -0.114 0.000 0.801 60 P CB 0.970 32.452 31.700 -0.364 0.000 1.006 61 Y N 0.052 120.293 120.300 -0.098 0.000 2.477 61 Y HA 0.728 5.279 4.550 0.001 0.000 0.347 61 Y C -1.768 174.109 175.900 -0.038 0.000 0.981 61 Y CA -1.825 56.242 58.100 -0.055 0.000 1.033 61 Y CB 1.130 39.578 38.460 -0.018 0.000 1.245 61 Y HN 0.234 nan 8.280 nan 0.000 0.455 62 L N 4.736 126.059 121.223 0.166 0.000 2.362 62 L HA 0.708 5.048 4.340 0.001 0.000 0.275 62 L C -1.526 175.437 176.870 0.156 0.000 0.998 62 L CA -0.991 53.904 54.840 0.092 0.000 0.820 62 L CB 1.587 43.649 42.059 0.005 0.000 1.270 62 L HN 0.781 nan 8.230 nan 0.000 0.415 63 I N 4.221 124.899 120.570 0.180 0.000 2.411 63 I HA 0.317 4.487 4.170 0.001 0.000 0.284 63 I C -1.063 175.142 176.117 0.146 0.000 1.012 63 I CA -0.420 60.976 61.300 0.159 0.000 1.119 63 I CB 1.612 39.727 38.000 0.192 0.000 1.261 63 I HN 0.511 nan 8.210 nan 0.000 0.448 64 D N 5.836 126.329 120.400 0.156 0.000 2.458 64 D HA 0.439 5.080 4.640 0.001 0.000 0.258 64 D C 0.760 177.157 176.300 0.162 0.000 1.134 64 D CA 0.520 54.645 54.000 0.210 0.000 0.915 64 D CB 0.930 41.959 40.800 0.381 0.000 1.028 64 D HN 0.799 nan 8.370 nan 0.000 0.508 65 G N 3.245 112.103 108.800 0.097 0.000 2.620 65 G HA2 -0.378 3.582 3.960 0.001 0.000 0.315 65 G HA3 -0.378 3.582 3.960 0.001 0.000 0.315 65 G C 1.182 176.075 174.900 -0.012 0.000 1.179 65 G CA 0.824 45.947 45.100 0.039 0.000 0.971 65 G HN 0.909 nan 8.290 nan 0.000 0.544 66 A N -0.034 122.721 122.820 -0.108 0.000 2.169 66 A HA 0.411 4.732 4.320 0.001 0.000 0.212 66 A C 0.978 178.442 177.584 -0.200 0.000 1.153 66 A CA 1.308 53.239 52.037 -0.177 0.000 0.756 66 A CB -0.232 18.617 19.000 -0.251 0.000 0.813 66 A HN 0.757 nan 8.150 nan 0.000 0.471 67 H N 0.352 119.416 119.070 -0.010 0.000 2.723 67 H HA 0.416 4.973 4.556 0.001 0.000 0.294 67 H C -0.730 174.536 175.328 -0.102 0.000 1.079 67 H CA -0.233 55.763 56.048 -0.086 0.000 1.411 67 H CB 0.705 30.367 29.762 -0.167 0.000 1.439 67 H HN 0.020 nan 8.280 nan 0.000 0.474 68 K N 3.836 124.253 120.400 0.027 0.000 2.265 68 K HA 0.464 4.785 4.320 0.001 0.000 0.267 68 K C -0.774 175.812 176.600 -0.023 0.000 0.994 68 K CA -0.182 56.109 56.287 0.006 0.000 0.860 68 K CB 1.297 33.792 32.500 -0.008 0.000 1.099 68 K HN 0.482 nan 8.250 nan 0.000 0.448 69 I N 1.751 122.307 120.570 -0.023 0.000 2.689 69 I HA 0.478 4.649 4.170 0.001 0.000 0.299 69 I C -0.034 176.109 176.117 0.043 0.000 1.059 69 I CA -0.813 60.461 61.300 -0.044 0.000 1.055 69 I CB 2.476 40.363 38.000 -0.189 0.000 1.243 69 I HN 0.682 nan 8.210 nan 0.000 0.425 70 T N 0.591 115.175 114.554 0.050 0.000 2.831 70 T HA 0.551 4.902 4.350 0.001 0.000 0.287 70 T C -1.103 173.612 174.700 0.025 0.000 1.070 70 T CA -0.728 61.418 62.100 0.077 0.000 1.010 70 T CB 1.877 70.825 68.868 0.133 0.000 1.264 70 T HN 0.496 nan 8.240 nan 0.000 0.532 71 Q N 0.522 120.334 119.800 0.019 0.000 2.584 71 Q HA -0.148 4.193 4.340 0.001 0.000 0.235 71 Q C 1.315 177.290 176.000 -0.041 0.000 1.360 71 Q CA 0.700 56.495 55.803 -0.014 0.000 0.626 71 Q CB -1.713 27.007 28.738 -0.030 0.000 0.753 71 Q HN 1.255 nan 8.270 nan 0.000 0.316 72 S N 1.591 117.258 115.700 -0.055 0.000 2.378 72 S HA -0.297 4.174 4.470 0.001 0.000 0.229 72 S C 1.256 175.813 174.600 -0.072 0.000 1.052 72 S CA 1.865 60.014 58.200 -0.085 0.000 1.084 72 S CB -0.104 63.035 63.200 -0.102 0.000 0.950 72 S HN 0.637 nan 8.310 nan 0.000 0.440 73 N N 2.536 121.214 118.700 -0.038 0.000 2.289 73 N HA 0.130 4.870 4.740 0.001 0.000 0.184 73 N C 1.857 177.314 175.510 -0.089 0.000 1.016 73 N CA 1.298 54.339 53.050 -0.016 0.000 0.872 73 N CB -0.937 37.579 38.487 0.047 0.000 0.973 73 N HN 0.673 nan 8.380 nan 0.000 0.433 74 A N 0.804 123.579 122.820 -0.075 0.000 1.872 74 A HA -0.004 4.316 4.320 0.001 0.000 0.214 74 A C 2.248 179.770 177.584 -0.103 0.000 1.187 74 A CA 0.746 52.733 52.037 -0.083 0.000 0.614 74 A CB -0.547 18.417 19.000 -0.059 0.000 0.826 74 A HN 0.197 nan 8.150 nan 0.000 0.442 75 I N -0.166 120.345 120.570 -0.098 0.000 2.226 75 I HA -0.264 3.907 4.170 0.001 0.000 0.245 75 I C 2.374 178.418 176.117 -0.123 0.000 1.100 75 I CA 1.052 62.303 61.300 -0.082 0.000 1.374 75 I CB -0.367 37.578 38.000 -0.092 0.000 1.057 75 I HN 0.295 nan 8.210 nan 0.000 0.413 76 L N -0.066 121.020 121.223 -0.228 0.000 2.017 76 L HA -0.268 4.073 4.340 0.001 0.000 0.208 76 L C 2.764 179.238 176.870 -0.660 0.000 1.073 76 L CA 1.425 56.023 54.840 -0.403 0.000 0.745 76 L CB -0.706 41.128 42.059 -0.375 0.000 0.894 76 L HN 0.411 nan 8.230 nan 0.000 0.432 77 C N -1.478 117.388 119.300 -0.723 0.000 2.425 77 C HA -0.209 4.251 4.460 0.001 0.000 0.277 77 C C 2.702 177.529 174.990 -0.272 0.000 1.280 77 C CA 0.190 58.831 59.018 -0.629 0.000 1.744 77 C CB -0.920 26.590 27.740 -0.384 0.000 1.989 77 C HN 0.517 nan 8.230 nan 0.000 0.491 78 Y N 1.919 122.050 120.300 -0.282 0.000 2.081 78 Y HA -0.207 4.344 4.550 0.001 0.000 0.280 78 Y C 2.155 177.955 175.900 -0.166 0.000 1.163 78 Y CA 1.602 59.581 58.100 -0.201 0.000 1.135 78 Y CB -0.539 37.815 38.460 -0.176 0.000 0.970 78 Y HN 0.304 nan 8.280 nan 0.000 0.498 79 I N -0.110 120.337 120.570 -0.204 0.000 2.163 79 I HA -0.275 3.896 4.170 0.001 0.000 0.240 79 I C 2.680 178.710 176.117 -0.145 0.000 1.081 79 I CA 1.237 62.404 61.300 -0.221 0.000 1.353 79 I CB -0.875 37.025 38.000 -0.167 0.000 1.054 79 I HN 0.281 nan 8.210 nan 0.000 0.407 80 A N 0.658 123.357 122.820 -0.201 0.000 1.978 80 A HA -0.214 4.106 4.320 0.001 0.000 0.220 80 A C 2.393 179.949 177.584 -0.046 0.000 1.170 80 A CA 1.475 53.452 52.037 -0.099 0.000 0.636 80 A CB -0.622 18.308 19.000 -0.117 0.000 0.810 80 A HN 0.319 nan 8.150 nan 0.000 0.448 81 R N -0.297 120.125 120.500 -0.130 0.000 2.096 81 R HA -0.096 4.245 4.340 0.001 0.000 0.235 81 R C 1.850 178.057 176.300 -0.156 0.000 1.127 81 R CA 1.536 57.564 56.100 -0.119 0.000 0.968 81 R CB -0.215 30.001 30.300 -0.139 0.000 0.861 81 R HN 0.523 nan 8.270 nan 0.000 0.440 82 K N -0.558 119.695 120.400 -0.244 0.000 2.362 82 K HA -0.092 4.228 4.320 0.001 0.000 0.200 82 K C 0.706 176.955 176.600 -0.586 0.000 1.046 82 K CA 0.860 56.899 56.287 -0.412 0.000 0.952 82 K CB 0.107 32.297 32.500 -0.515 0.000 0.753 82 K HN 0.448 nan 8.250 nan 0.000 0.466 83 H N -0.784 118.232 119.070 -0.090 0.000 2.767 83 H HA 0.173 4.730 4.556 0.001 0.000 0.260 83 H C -0.578 174.741 175.328 -0.015 0.000 1.172 83 H CA -0.324 55.697 56.048 -0.045 0.000 1.048 83 H CB 0.307 30.051 29.762 -0.030 0.000 1.697 83 H HN 0.153 nan 8.280 nan 0.000 0.606 84 N N 1.276 120.004 118.700 0.047 0.000 2.738 84 N HA -0.171 4.570 4.740 0.001 0.000 0.249 84 N C 0.041 175.599 175.510 0.080 0.000 1.047 84 N CA 0.130 53.209 53.050 0.048 0.000 0.707 84 N CB -0.886 37.622 38.487 0.035 0.000 0.937 84 N HN 0.367 nan 8.380 nan 0.000 0.545 85 L N -1.888 119.397 121.223 0.102 0.000 2.959 85 L HA 0.252 4.592 4.340 0.001 0.000 0.259 85 L C 1.267 178.280 176.870 0.238 0.000 1.185 85 L CA -0.199 54.720 54.840 0.131 0.000 0.998 85 L CB 0.753 42.881 42.059 0.115 0.000 1.337 85 L HN 0.409 nan 8.230 nan 0.000 0.555 86 C N 1.203 120.623 119.300 0.201 0.000 2.673 86 C HA 0.567 5.028 4.460 0.001 0.000 0.274 86 C C 1.279 176.397 174.990 0.213 0.000 1.276 86 C CA 0.477 59.670 59.018 0.292 0.000 1.701 86 C CB -1.754 26.070 27.740 0.138 0.000 1.836 86 C HN 0.716 nan 8.230 nan 0.000 0.596 87 G N 0.772 109.654 108.800 0.138 0.000 2.675 87 G HA2 -0.081 3.880 3.960 0.001 0.000 0.686 87 G HA3 -0.081 3.880 3.960 0.001 0.000 0.686 87 G C -0.260 174.683 174.900 0.071 0.000 1.215 87 G CA 0.029 45.186 45.100 0.093 0.000 0.777 87 G HN 0.450 nan 8.290 nan 0.000 0.638 88 E N -0.741 119.493 120.200 0.057 0.000 3.100 88 E HA 0.164 4.515 4.350 0.001 0.000 0.191 88 E C 1.811 178.435 176.600 0.041 0.000 1.097 88 E CA 0.357 56.784 56.400 0.046 0.000 1.339 88 E CB 0.086 29.811 29.700 0.041 0.000 1.330 88 E HN 0.956 nan 8.360 nan 0.000 0.511 89 T N 0.003 114.581 114.554 0.040 0.000 2.701 89 T HA 0.007 4.358 4.350 0.001 0.000 0.303 89 T C 1.128 175.850 174.700 0.037 0.000 1.030 89 T CA 0.002 62.123 62.100 0.035 0.000 1.010 89 T CB 1.251 70.139 68.868 0.033 0.000 1.007 89 T HN -0.020 nan 8.240 nan 0.000 0.532 90 E N 0.148 120.368 120.200 0.033 0.000 2.015 90 E HA -0.127 4.223 4.350 0.001 0.000 0.191 90 E C 2.152 178.776 176.600 0.040 0.000 0.991 90 E CA 1.414 57.834 56.400 0.034 0.000 0.802 90 E CB -0.530 29.187 29.700 0.028 0.000 0.759 90 E HN 0.704 nan 8.360 nan 0.000 0.447 91 E N 0.541 120.764 120.200 0.038 0.000 2.171 91 E HA -0.222 4.128 4.350 0.001 0.000 0.197 91 E C 1.981 178.612 176.600 0.052 0.000 0.997 91 E CA 1.150 57.576 56.400 0.044 0.000 0.810 91 E CB -0.073 29.649 29.700 0.036 0.000 0.738 91 E HN 0.477 nan 8.360 nan 0.000 0.467 92 E N 0.280 120.509 120.200 0.049 0.000 2.047 92 E HA -0.157 4.194 4.350 0.001 0.000 0.191 92 E C 2.069 178.707 176.600 0.062 0.000 0.987 92 E CA 0.916 57.349 56.400 0.054 0.000 0.799 92 E CB -0.026 29.706 29.700 0.053 0.000 0.752 92 E HN 0.164 nan 8.360 nan 0.000 0.449 93 K N 0.441 120.877 120.400 0.061 0.000 2.147 93 K HA -0.105 4.216 4.320 0.001 0.000 0.205 93 K C 2.096 178.735 176.600 0.066 0.000 1.049 93 K CA 0.812 57.140 56.287 0.067 0.000 0.936 93 K CB -0.043 32.494 32.500 0.061 0.000 0.722 93 K HN 0.134 nan 8.250 nan 0.000 0.446 94 I N 0.858 121.467 120.570 0.065 0.000 2.133 94 I HA -0.287 3.883 4.170 0.001 0.000 0.238 94 I C 2.329 178.503 176.117 0.094 0.000 1.074 94 I CA 1.331 62.672 61.300 0.068 0.000 1.342 94 I CB -0.265 37.776 38.000 0.068 0.000 1.053 94 I HN 0.111 nan 8.210 nan 0.000 0.404 95 R N 0.298 120.880 120.500 0.136 0.000 2.117 95 R HA -0.159 4.182 4.340 0.001 0.000 0.243 95 R C 2.232 178.621 176.300 0.148 0.000 1.143 95 R CA 1.433 57.674 56.100 0.234 0.000 0.968 95 R CB -0.696 29.724 30.300 0.200 0.000 0.863 95 R HN 0.254 nan 8.270 nan 0.000 0.444 96 V N 1.540 121.495 119.914 0.067 0.000 2.261 96 V HA -0.254 3.867 4.120 0.001 0.000 0.246 96 V C 1.763 177.861 176.094 0.006 0.000 1.047 96 V CA 1.985 64.273 62.300 -0.020 0.000 1.015 96 V CB -0.455 31.363 31.823 -0.008 0.000 0.642 96 V HN 0.270 nan 8.190 nan 0.000 0.446 97 D N 0.076 120.506 120.400 0.049 0.000 2.092 97 D HA -0.156 4.485 4.640 0.001 0.000 0.193 97 D C 2.107 178.414 176.300 0.012 0.000 0.994 97 D CA 1.606 55.633 54.000 0.046 0.000 0.828 97 D CB -0.243 40.583 40.800 0.042 0.000 0.963 97 D HN 0.395 nan 8.370 nan 0.000 0.450 98 I N 0.673 121.242 120.570 -0.001 0.000 2.099 98 I HA -0.277 3.894 4.170 0.001 0.000 0.239 98 I C 2.579 178.640 176.117 -0.092 0.000 1.066 98 I CA 0.923 62.184 61.300 -0.065 0.000 1.324 98 I CB -0.321 37.617 38.000 -0.103 0.000 1.037 98 I HN -0.011 nan 8.210 nan 0.000 0.401 99 L N 0.291 121.481 121.223 -0.054 0.000 2.046 99 L HA -0.227 4.114 4.340 0.001 0.000 0.208 99 L C 2.639 179.480 176.870 -0.048 0.000 1.077 99 L CA 1.400 56.200 54.840 -0.066 0.000 0.747 99 L CB -0.671 41.376 42.059 -0.021 0.000 0.896 99 L HN 0.328 nan 8.230 nan 0.000 0.432 100 E N 0.384 120.564 120.200 -0.034 0.000 2.147 100 E HA -0.272 4.079 4.350 0.001 0.000 0.199 100 E C 1.750 178.370 176.600 0.033 0.000 1.005 100 E CA 1.681 58.100 56.400 0.032 0.000 0.810 100 E CB 0.110 29.881 29.700 0.118 0.000 0.736 100 E HN 0.528 nan 8.360 nan 0.000 0.460 101 N N -0.411 118.290 118.700 0.001 0.000 2.387 101 N HA -0.101 4.639 4.740 0.001 0.000 0.176 101 N C 1.825 177.318 175.510 -0.029 0.000 1.022 101 N CA 0.572 53.615 53.050 -0.010 0.000 0.883 101 N CB -0.190 38.284 38.487 -0.022 0.000 1.019 101 N HN 0.111 nan 8.380 nan 0.000 0.435 102 Q N 1.449 121.209 119.800 -0.067 0.000 2.030 102 Q HA -0.136 4.204 4.340 0.001 0.000 0.204 102 Q C 2.047 178.040 176.000 -0.011 0.000 0.986 102 Q CA 2.614 58.357 55.803 -0.100 0.000 0.843 102 Q CB -0.847 27.758 28.738 -0.222 0.000 0.904 102 Q HN 0.497 nan 8.270 nan 0.000 0.420 103 T N -1.633 112.942 114.554 0.036 0.000 2.720 103 T HA -0.252 4.099 4.350 0.001 0.000 0.268 103 T C 1.723 176.485 174.700 0.105 0.000 1.037 103 T CA 1.788 63.948 62.100 0.100 0.000 1.144 103 T CB -0.478 68.426 68.868 0.059 0.000 0.864 103 T HN 0.321 nan 8.240 nan 0.000 0.444 104 M N 2.038 121.675 119.600 0.061 0.000 2.202 104 M HA -0.048 4.433 4.480 0.001 0.000 0.262 104 M C 1.277 177.633 176.300 0.094 0.000 1.063 104 M CA 1.484 56.820 55.300 0.059 0.000 1.097 104 M CB -0.868 31.746 32.600 0.022 0.000 1.382 104 M HN 0.136 nan 8.290 nan 0.000 0.413 105 D N -0.106 120.329 120.400 0.058 0.000 2.075 105 D HA -0.101 4.539 4.640 0.001 0.000 0.196 105 D C 1.662 178.005 176.300 0.071 0.000 0.985 105 D CA 1.684 55.708 54.000 0.040 0.000 0.834 105 D CB -0.662 40.130 40.800 -0.012 0.000 0.987 105 D HN 0.535 nan 8.370 nan 0.000 0.452 106 N N -0.862 117.883 118.700 0.075 0.000 2.192 106 N HA -0.223 4.518 4.740 0.001 0.000 0.188 106 N C 1.659 177.272 175.510 0.173 0.000 1.013 106 N CA 0.988 54.094 53.050 0.095 0.000 0.863 106 N CB -0.054 38.501 38.487 0.114 0.000 0.990 106 N HN 0.292 nan 8.380 nan 0.000 0.430 107 H N 0.179 119.314 119.070 0.108 0.000 2.284 107 H HA 0.022 4.579 4.556 0.001 0.000 0.304 107 H C 1.922 177.321 175.328 0.119 0.000 1.069 107 H CA 1.410 57.540 56.048 0.137 0.000 1.327 107 H CB 0.068 29.902 29.762 0.121 0.000 1.387 107 H HN 0.005 nan 8.280 nan 0.000 0.498 108 M N 0.951 120.699 119.600 0.246 0.000 2.195 108 M HA -0.201 4.279 4.480 0.001 0.000 0.260 108 M C 2.070 178.396 176.300 0.042 0.000 1.066 108 M CA 1.481 56.855 55.300 0.123 0.000 1.089 108 M CB -0.808 31.849 32.600 0.095 0.000 1.377 108 M HN 0.493 nan 8.290 nan 0.000 0.411 109 Q N -0.883 118.958 119.800 0.068 0.000 2.030 109 Q HA -0.209 4.131 4.340 0.001 0.000 0.204 109 Q C 2.083 178.179 176.000 0.159 0.000 0.986 109 Q CA 1.469 57.325 55.803 0.088 0.000 0.843 109 Q CB -0.573 28.198 28.738 0.056 0.000 0.904 109 Q HN 0.378 nan 8.270 nan 0.000 0.420 110 L N 0.795 122.105 121.223 0.144 0.000 1.989 110 L HA -0.087 4.253 4.340 0.001 0.000 0.211 110 L C 2.187 178.951 176.870 -0.176 0.000 1.071 110 L CA 2.380 57.190 54.840 -0.049 0.000 0.749 110 L CB -1.149 40.810 42.059 -0.167 0.000 0.890 110 L HN 0.238 nan 8.230 nan 0.000 0.431 111 G N -0.770 107.905 108.800 -0.208 0.000 2.469 111 G HA2 -0.337 3.624 3.960 0.001 0.000 0.219 111 G HA3 -0.337 3.624 3.960 0.001 0.000 0.219 111 G C 1.574 176.347 174.900 -0.211 0.000 1.150 111 G CA 1.256 46.122 45.100 -0.391 0.000 0.763 111 G HN 0.431 nan 8.290 nan 0.000 0.561 112 M N 0.389 119.924 119.600 -0.108 0.000 2.080 112 M HA -0.044 4.437 4.480 0.001 0.000 0.260 112 M C 2.665 178.985 176.300 0.035 0.000 1.068 112 M CA 1.819 57.094 55.300 -0.042 0.000 1.109 112 M CB -0.448 32.146 32.600 -0.009 0.000 1.342 112 M HN 0.509 nan 8.290 nan 0.000 0.405 113 I N -2.594 118.003 120.570 0.044 0.000 2.500 113 I HA -0.151 4.019 4.170 0.001 0.000 0.252 113 I C 2.082 178.369 176.117 0.282 0.000 1.142 113 I CA 1.133 62.496 61.300 0.104 0.000 1.451 113 I CB -0.575 37.431 38.000 0.010 0.000 1.093 113 I HN 0.181 nan 8.210 nan 0.000 0.430 114 C N 0.417 119.816 119.300 0.166 0.000 2.449 114 C HA -0.025 4.436 4.460 0.001 0.000 0.283 114 C C 2.188 177.137 174.990 -0.068 0.000 1.453 114 C CA 0.670 59.747 59.018 0.098 0.000 1.779 114 C CB -1.634 26.061 27.740 -0.074 0.000 1.779 114 C HN 0.612 nan 8.230 nan 0.000 0.546 115 Y N -0.784 119.434 120.300 -0.137 0.000 2.444 115 Y HA 0.218 4.768 4.550 0.001 0.000 0.249 115 Y C 1.155 177.035 175.900 -0.034 0.000 1.134 115 Y CA -0.154 57.868 58.100 -0.130 0.000 1.261 115 Y CB 0.010 38.360 38.460 -0.182 0.000 1.143 115 Y HN 0.175 nan 8.280 nan 0.000 0.523 116 N N 1.598 120.397 118.700 0.165 0.000 2.458 116 N HA 0.050 4.791 4.740 0.001 0.000 0.270 116 N C -2.118 173.481 175.510 0.148 0.000 1.102 116 N CA -1.640 51.492 53.050 0.138 0.000 0.967 116 N CB 1.535 40.097 38.487 0.126 0.000 1.078 116 N HN -0.029 nan 8.380 nan 0.000 0.471 117 P HA -0.103 nan 4.420 nan 0.000 0.216 117 P C -0.068 177.306 177.300 0.123 0.000 1.150 117 P CA 1.385 64.542 63.100 0.096 0.000 0.843 117 P CB 0.257 31.999 31.700 0.070 0.000 0.787 118 E N -1.993 118.273 120.200 0.110 0.000 2.365 118 E HA -0.017 4.334 4.350 0.001 0.000 0.188 118 E C 1.099 177.763 176.600 0.107 0.000 1.102 118 E CA -0.323 56.133 56.400 0.092 0.000 0.927 118 E CB -0.854 28.878 29.700 0.053 0.000 1.073 118 E HN 0.239 nan 8.360 nan 0.000 0.467 119 F N 2.140 122.105 119.950 0.025 0.000 2.085 119 F HA -0.359 4.169 4.527 0.001 0.000 0.299 119 F C 2.090 177.905 175.800 0.024 0.000 1.096 119 F CA 1.965 59.980 58.000 0.025 0.000 1.227 119 F CB 0.138 39.163 39.000 0.041 0.000 0.983 119 F HN 0.022 nan 8.300 nan 0.000 0.482 120 E N 0.530 120.805 120.200 0.125 0.000 2.118 120 E HA -0.246 4.105 4.350 0.001 0.000 0.195 120 E C 2.205 178.748 176.600 -0.095 0.000 0.992 120 E CA 1.664 58.073 56.400 0.016 0.000 0.804 120 E CB -0.314 29.461 29.700 0.124 0.000 0.741 120 E HN 0.522 nan 8.360 nan 0.000 0.458 121 K N -0.664 119.703 120.400 -0.055 0.000 2.062 121 K HA -0.082 4.238 4.320 0.001 0.000 0.205 121 K C 1.718 178.268 176.600 -0.084 0.000 1.051 121 K CA 0.754 57.011 56.287 -0.050 0.000 0.941 121 K CB 0.012 32.504 32.500 -0.013 0.000 0.719 121 K HN 0.057 nan 8.250 nan 0.000 0.440 122 L N 1.709 122.860 121.223 -0.121 0.000 2.156 122 L HA -0.059 4.281 4.340 0.001 0.000 0.208 122 L C 2.233 179.004 176.870 -0.165 0.000 1.095 122 L CA 1.459 56.230 54.840 -0.114 0.000 0.770 122 L CB -0.613 41.391 42.059 -0.092 0.000 0.914 122 L HN 0.147 nan 8.230 nan 0.000 0.439 123 K N 0.058 120.240 120.400 -0.364 0.000 2.059 123 K HA -0.229 4.092 4.320 0.001 0.000 0.212 123 K C -0.381 176.157 176.600 -0.103 0.000 1.050 123 K CA 1.962 58.027 56.287 -0.370 0.000 0.927 123 K CB -1.012 31.135 32.500 -0.588 0.000 0.714 123 K HN 0.201 nan 8.250 nan 0.000 0.447 124 P HA -0.233 nan 4.420 nan 0.000 0.216 124 P C 0.823 178.137 177.300 0.024 0.000 1.157 124 P CA 1.611 64.701 63.100 -0.017 0.000 0.880 124 P CB -0.002 31.683 31.700 -0.024 0.000 0.791 125 K N -1.509 118.905 120.400 0.023 0.000 2.025 125 K HA -0.193 4.128 4.320 0.001 0.000 0.207 125 K C 2.276 178.919 176.600 0.072 0.000 1.049 125 K CA 1.153 57.459 56.287 0.033 0.000 0.933 125 K CB -0.838 31.671 32.500 0.015 0.000 0.714 125 K HN 0.024 nan 8.250 nan 0.000 0.438 126 Y N 1.520 121.792 120.300 -0.046 0.000 2.102 126 Y HA -0.288 4.262 4.550 0.001 0.000 0.280 126 Y C 1.824 177.724 175.900 0.001 0.000 1.178 126 Y CA 1.811 59.888 58.100 -0.038 0.000 1.146 126 Y CB -0.065 38.353 38.460 -0.069 0.000 0.968 126 Y HN 0.052 nan 8.280 nan 0.000 0.504 127 L N 0.055 121.473 121.223 0.325 0.000 2.083 127 L HA -0.215 4.125 4.340 0.001 0.000 0.209 127 L C 2.523 179.470 176.870 0.128 0.000 1.083 127 L CA 1.755 56.745 54.840 0.250 0.000 0.752 127 L CB -0.591 41.577 42.059 0.181 0.000 0.899 127 L HN 0.334 nan 8.230 nan 0.000 0.433 128 E N 0.425 120.673 120.200 0.079 0.000 2.204 128 E HA -0.230 4.120 4.350 0.001 0.000 0.195 128 E C 1.788 178.398 176.600 0.016 0.000 0.990 128 E CA 1.219 57.644 56.400 0.041 0.000 0.821 128 E CB 0.200 29.914 29.700 0.023 0.000 0.750 128 E HN 0.575 nan 8.360 nan 0.000 0.477 129 E N 0.105 120.295 120.200 -0.017 0.000 2.140 129 E HA -0.095 4.256 4.350 0.001 0.000 0.191 129 E C 2.096 178.645 176.600 -0.084 0.000 0.973 129 E CA 0.174 56.531 56.400 -0.072 0.000 0.829 129 E CB -0.058 29.556 29.700 -0.143 0.000 0.781 129 E HN 0.133 nan 8.360 nan 0.000 0.466 130 L N 2.178 123.356 121.223 -0.076 0.000 2.054 130 L HA -0.209 4.131 4.340 0.001 0.000 0.220 130 L C -0.971 175.893 176.870 -0.011 0.000 1.081 130 L CA 2.315 57.122 54.840 -0.056 0.000 0.780 130 L CB -1.101 41.014 42.059 0.094 0.000 0.893 130 L HN 0.005 nan 8.230 nan 0.000 0.438 131 P HA -0.236 nan 4.420 nan 0.000 0.216 131 P C 1.481 178.836 177.300 0.092 0.000 1.157 131 P CA 1.884 65.078 63.100 0.158 0.000 0.880 131 P CB -0.014 31.781 31.700 0.159 0.000 0.791 132 E N 0.219 120.432 120.200 0.021 0.000 2.106 132 E HA -0.187 4.163 4.350 0.001 0.000 0.192 132 E C 1.745 178.288 176.600 -0.094 0.000 0.984 132 E CA 1.603 57.989 56.400 -0.023 0.000 0.806 132 E CB -0.616 29.062 29.700 -0.037 0.000 0.750 132 E HN 0.087 nan 8.360 nan 0.000 0.458 133 K N -0.283 120.047 120.400 -0.116 0.000 1.991 133 K HA -0.157 4.164 4.320 0.001 0.000 0.212 133 K C 2.042 178.577 176.600 -0.109 0.000 1.049 133 K CA 1.449 57.653 56.287 -0.138 0.000 0.932 133 K CB -0.333 32.071 32.500 -0.160 0.000 0.717 133 K HN 0.125 nan 8.250 nan 0.000 0.441 134 L N 1.893 123.007 121.223 -0.182 0.000 2.012 134 L HA -0.205 4.136 4.340 0.001 0.000 0.210 134 L C 2.358 178.870 176.870 -0.597 0.000 1.073 134 L CA 1.723 56.353 54.840 -0.350 0.000 0.748 134 L CB -0.782 41.004 42.059 -0.455 0.000 0.891 134 L HN 0.178 nan 8.230 nan 0.000 0.431 135 K N -0.426 119.600 120.400 -0.623 0.000 2.113 135 K HA -0.205 4.116 4.320 0.001 0.000 0.208 135 K C 2.130 178.615 176.600 -0.193 0.000 1.047 135 K CA 1.371 57.402 56.287 -0.428 0.000 0.928 135 K CB -0.166 32.310 32.500 -0.040 0.000 0.716 135 K HN 0.280 nan 8.250 nan 0.000 0.446 136 L N -0.145 120.974 121.223 -0.173 0.000 2.042 136 L HA -0.217 4.123 4.340 0.001 0.000 0.210 136 L C 2.326 179.120 176.870 -0.126 0.000 1.076 136 L CA 1.458 56.188 54.840 -0.183 0.000 0.749 136 L CB -0.598 41.276 42.059 -0.310 0.000 0.893 136 L HN 0.228 nan 8.230 nan 0.000 0.432 137 Y N -0.627 119.601 120.300 -0.120 0.000 2.200 137 Y HA -0.257 4.293 4.550 0.001 0.000 0.290 137 Y C 3.097 179.080 175.900 0.138 0.000 1.137 137 Y CA 1.718 59.832 58.100 0.025 0.000 1.163 137 Y CB -0.546 37.845 38.460 -0.115 0.000 0.988 137 Y HN 0.143 nan 8.280 nan 0.000 0.518 138 S N -0.109 115.654 115.700 0.106 0.000 2.353 138 S HA -0.203 4.267 4.470 0.001 0.000 0.222 138 S C 2.044 176.709 174.600 0.108 0.000 1.035 138 S CA 1.592 59.837 58.200 0.076 0.000 1.025 138 S CB -0.246 62.960 63.200 0.010 0.000 0.902 138 S HN 0.406 nan 8.310 nan 0.000 0.440 139 E N 0.368 120.625 120.200 0.095 0.000 2.085 139 E HA -0.138 4.212 4.350 0.001 0.000 0.194 139 E C 1.780 178.477 176.600 0.161 0.000 0.994 139 E CA 1.023 57.484 56.400 0.101 0.000 0.801 139 E CB -0.648 29.094 29.700 0.070 0.000 0.743 139 E HN 0.635 nan 8.360 nan 0.000 0.453 140 F N 1.515 121.479 119.950 0.023 0.000 2.069 140 F HA -0.192 4.335 4.527 0.001 0.000 0.298 140 F C 2.320 178.173 175.800 0.087 0.000 1.113 140 F CA 1.043 59.078 58.000 0.058 0.000 1.214 140 F CB -0.667 38.373 39.000 0.067 0.000 0.978 140 F HN 0.009 nan 8.300 nan 0.000 0.474 141 L N 0.108 121.370 121.223 0.064 0.000 2.017 141 L HA 0.116 4.456 4.340 0.001 0.000 0.208 141 L C 1.896 178.620 176.870 -0.244 0.000 1.073 141 L CA 1.750 56.385 54.840 -0.343 0.000 0.745 141 L CB -1.305 40.378 42.059 -0.626 0.000 0.894 141 L HN 0.491 nan 8.230 nan 0.000 0.432 142 G N -0.576 108.161 108.800 -0.106 0.000 2.622 142 G HA2 -0.410 3.551 3.960 0.001 0.000 0.307 142 G HA3 -0.410 3.551 3.960 0.001 0.000 0.307 142 G C 0.779 175.620 174.900 -0.100 0.000 1.226 142 G CA 0.524 45.582 45.100 -0.070 0.000 0.997 142 G HN 0.283 nan 8.290 nan 0.000 0.551 143 K N 1.832 122.176 120.400 -0.093 0.000 2.437 143 K HA 0.185 4.506 4.320 0.001 0.000 0.198 143 K C 1.303 177.828 176.600 -0.126 0.000 1.024 143 K CA 0.063 56.294 56.287 -0.093 0.000 1.148 143 K CB 0.217 32.681 32.500 -0.061 0.000 0.860 143 K HN 0.475 nan 8.250 nan 0.000 0.515 144 R N 1.380 121.777 120.500 -0.171 0.000 2.490 144 R HA 0.085 4.425 4.340 0.001 0.000 0.278 144 R C -1.345 174.803 176.300 -0.254 0.000 1.069 144 R CA -1.362 54.628 56.100 -0.183 0.000 1.080 144 R CB 0.367 30.549 30.300 -0.198 0.000 1.030 144 R HN -0.097 nan 8.270 nan 0.000 0.491 145 P HA -0.101 nan 4.420 nan 0.000 0.220 145 P C -0.588 176.196 177.300 -0.860 0.000 1.152 145 P CA 1.187 63.969 63.100 -0.529 0.000 0.812 145 P CB 0.357 31.803 31.700 -0.423 0.000 0.792 146 W N -2.726 118.541 121.300 -0.055 0.000 3.029 146 W HA 0.408 5.069 4.660 0.001 0.000 0.339 146 W C 1.039 177.466 176.519 -0.154 0.000 1.198 146 W CA -0.903 56.438 57.345 -0.007 0.000 1.148 146 W CB 0.152 29.662 29.460 0.082 0.000 1.451 146 W HN -0.335 nan 8.180 nan 0.000 0.564 147 F N 1.042 121.164 119.950 0.286 0.000 2.146 147 F HA -0.155 4.372 4.527 0.001 0.000 0.298 147 F C 2.304 178.069 175.800 -0.058 0.000 1.096 147 F CA 2.139 60.145 58.000 0.010 0.000 1.275 147 F CB -0.692 38.321 39.000 0.022 0.000 1.008 147 F HN 0.509 nan 8.300 nan 0.000 0.480 148 A N -0.510 122.440 122.820 0.216 0.000 1.969 148 A HA 0.333 4.653 4.320 0.001 0.000 0.218 148 A C 1.667 179.289 177.584 0.064 0.000 1.169 148 A CA 1.782 53.883 52.037 0.108 0.000 0.635 148 A CB -0.953 18.105 19.000 0.097 0.000 0.810 148 A HN 0.512 nan 8.150 nan 0.000 0.445 149 G N -1.601 107.260 108.800 0.102 0.000 2.530 149 G HA2 -0.014 3.947 3.960 0.001 0.000 0.081 149 G HA3 -0.014 3.947 3.960 0.001 0.000 0.081 149 G C 0.175 175.160 174.900 0.141 0.000 1.062 149 G CA 0.151 45.291 45.100 0.066 0.000 1.108 149 G HN 0.184 nan 8.290 nan 0.000 0.466 150 N N 0.467 119.248 118.700 0.135 0.000 2.446 150 N HA 0.172 4.913 4.740 0.001 0.000 0.179 150 N C 0.471 176.170 175.510 0.315 0.000 1.054 150 N CA 0.599 53.760 53.050 0.185 0.000 0.905 150 N CB 0.235 38.786 38.487 0.107 0.000 0.973 150 N HN 0.166 nan 8.380 nan 0.000 0.448 151 K N 0.882 121.416 120.400 0.224 0.000 2.156 151 K HA 0.336 4.657 4.320 0.001 0.000 0.254 151 K C -0.693 175.872 176.600 -0.059 0.000 0.950 151 K CA -0.744 55.612 56.287 0.114 0.000 0.849 151 K CB 2.433 34.968 32.500 0.059 0.000 1.100 151 K HN -0.014 nan 8.250 nan 0.000 0.434 152 I N 1.957 122.235 120.570 -0.488 0.000 2.575 152 I HA 0.109 4.280 4.170 0.001 0.000 0.285 152 I C -0.299 175.665 176.117 -0.254 0.000 1.085 152 I CA 0.419 61.246 61.300 -0.789 0.000 1.403 152 I CB 0.753 37.921 38.000 -1.386 0.000 1.409 152 I HN 0.746 nan 8.210 nan 0.000 0.557 153 T N 2.887 117.379 114.554 -0.103 0.000 2.838 153 T HA 0.305 4.656 4.350 0.001 0.000 0.292 153 T C 0.546 175.306 174.700 0.099 0.000 1.113 153 T CA -0.558 61.552 62.100 0.017 0.000 1.008 153 T CB 1.094 69.956 68.868 -0.010 0.000 1.259 153 T HN 0.580 nan 8.240 nan 0.000 0.520 154 F N 1.040 121.009 119.950 0.031 0.000 2.269 154 F HA -0.005 4.523 4.527 0.001 0.000 0.301 154 F C 2.022 177.932 175.800 0.183 0.000 1.082 154 F CA 0.924 58.917 58.000 -0.011 0.000 1.360 154 F CB -1.321 37.586 39.000 -0.155 0.000 1.041 154 F HN 0.354 nan 8.300 nan 0.000 0.512 155 V N -1.374 118.145 119.914 -0.658 0.000 2.594 155 V HA -0.222 3.898 4.120 0.001 0.000 0.253 155 V C 1.780 177.889 176.094 0.026 0.000 1.069 155 V CA 2.045 64.116 62.300 -0.381 0.000 1.082 155 V CB -0.950 30.632 31.823 -0.401 0.000 0.680 155 V HN 0.356 nan 8.190 nan 0.000 0.469 156 D N 0.227 120.764 120.400 0.228 0.000 2.218 156 D HA -0.105 4.535 4.640 0.001 0.000 0.204 156 D C 1.874 178.324 176.300 0.251 0.000 0.976 156 D CA 1.469 55.730 54.000 0.435 0.000 0.853 156 D CB -0.113 41.009 40.800 0.537 0.000 0.939 156 D HN 0.577 nan 8.370 nan 0.000 0.481 157 F N 0.847 120.833 119.950 0.061 0.000 2.206 157 F HA 0.008 4.536 4.527 0.001 0.000 0.298 157 F C 2.418 178.246 175.800 0.046 0.000 1.090 157 F CA 0.394 58.394 58.000 -0.000 0.000 1.323 157 F CB -0.547 38.524 39.000 0.119 0.000 1.028 157 F HN -0.112 nan 8.300 nan 0.000 0.492 158 L N -0.928 120.434 121.223 0.231 0.000 2.027 158 L HA -0.163 4.177 4.340 0.001 0.000 0.206 158 L C 2.351 179.233 176.870 0.020 0.000 1.074 158 L CA 0.690 55.601 54.840 0.118 0.000 0.745 158 L CB -0.819 41.285 42.059 0.075 0.000 0.898 158 L HN -0.067 nan 8.230 nan 0.000 0.433 159 V N -0.820 119.055 119.914 -0.065 0.000 2.407 159 V HA -0.334 3.786 4.120 0.001 0.000 0.248 159 V C 2.200 178.219 176.094 -0.124 0.000 1.055 159 V CA 1.878 64.010 62.300 -0.280 0.000 1.049 159 V CB -0.696 30.723 31.823 -0.673 0.000 0.662 159 V HN 0.432 nan 8.190 nan 0.000 0.455 160 Y N 1.495 121.783 120.300 -0.019 0.000 2.089 160 Y HA -0.304 4.247 4.550 0.001 0.000 0.282 160 Y C 2.533 178.447 175.900 0.024 0.000 1.139 160 Y CA 2.295 60.403 58.100 0.015 0.000 1.123 160 Y CB -0.441 37.676 38.460 -0.571 0.000 0.980 160 Y HN 0.335 nan 8.280 nan 0.000 0.493 161 D N -0.068 120.245 120.400 -0.144 0.000 2.133 161 D HA -0.209 4.432 4.640 0.001 0.000 0.192 161 D C 2.152 178.403 176.300 -0.082 0.000 1.001 161 D CA 1.871 55.819 54.000 -0.086 0.000 0.844 161 D CB -0.403 40.504 40.800 0.178 0.000 0.944 161 D HN 0.314 nan 8.370 nan 0.000 0.447 162 V N 0.495 120.392 119.914 -0.029 0.000 2.261 162 V HA -0.221 3.900 4.120 0.001 0.000 0.246 162 V C 2.799 178.914 176.094 0.036 0.000 1.047 162 V CA 1.431 63.751 62.300 0.033 0.000 1.015 162 V CB -0.530 31.261 31.823 -0.054 0.000 0.642 162 V HN 0.287 nan 8.190 nan 0.000 0.446 163 L N -0.007 121.134 121.223 -0.136 0.000 2.079 163 L HA -0.226 4.115 4.340 0.001 0.000 0.210 163 L C 2.339 179.201 176.870 -0.013 0.000 1.081 163 L CA 2.054 56.844 54.840 -0.083 0.000 0.752 163 L CB -0.697 41.324 42.059 -0.063 0.000 0.896 163 L HN 0.435 nan 8.230 nan 0.000 0.433 164 D N 0.410 120.698 120.400 -0.186 0.000 2.078 164 D HA -0.178 4.463 4.640 0.001 0.000 0.193 164 D C 2.334 178.609 176.300 -0.041 0.000 0.990 164 D CA 1.159 55.046 54.000 -0.188 0.000 0.827 164 D CB -0.062 40.418 40.800 -0.533 0.000 0.975 164 D HN 0.143 nan 8.370 nan 0.000 0.451 165 L N -0.525 120.657 121.223 -0.068 0.000 2.137 165 L HA -0.235 4.105 4.340 0.001 0.000 0.213 165 L C 2.116 178.941 176.870 -0.075 0.000 1.085 165 L CA 1.426 56.219 54.840 -0.077 0.000 0.760 165 L CB -0.577 41.386 42.059 -0.160 0.000 0.893 165 L HN 0.292 nan 8.230 nan 0.000 0.434 166 H N -0.964 118.116 119.070 0.016 0.000 2.512 166 H HA -0.039 4.518 4.556 0.001 0.000 0.279 166 H C 2.267 177.682 175.328 0.146 0.000 0.999 166 H CA 0.799 56.892 56.048 0.075 0.000 1.283 166 H CB 0.087 29.869 29.762 0.032 0.000 1.421 166 H HN 0.308 nan 8.280 nan 0.000 0.554 167 R N 0.768 121.395 120.500 0.212 0.000 2.119 167 R HA -0.016 4.325 4.340 0.001 0.000 0.222 167 R C 1.499 177.911 176.300 0.187 0.000 1.088 167 R CA 1.235 57.447 56.100 0.187 0.000 0.984 167 R CB -0.393 30.000 30.300 0.156 0.000 0.884 167 R HN 0.293 nan 8.270 nan 0.000 0.447 168 I N 0.548 121.235 120.570 0.195 0.000 2.202 168 I HA -0.207 3.964 4.170 0.001 0.000 0.242 168 I C 2.306 178.631 176.117 0.347 0.000 1.091 168 I CA 1.331 62.775 61.300 0.240 0.000 1.368 168 I CB -0.345 37.804 38.000 0.249 0.000 1.058 168 I HN 0.044 nan 8.210 nan 0.000 0.410 169 F N 1.485 121.505 119.950 0.118 0.000 2.146 169 F HA -0.161 4.367 4.527 0.001 0.000 0.298 169 F C 1.260 177.079 175.800 0.033 0.000 1.096 169 F CA 1.222 59.184 58.000 -0.064 0.000 1.275 169 F CB 0.318 39.065 39.000 -0.421 0.000 1.008 169 F HN 0.010 nan 8.300 nan 0.000 0.480 170 E N -0.821 119.530 120.200 0.252 0.000 2.649 170 E HA 0.267 4.617 4.350 0.001 0.000 0.310 170 E C -2.303 174.403 176.600 0.177 0.000 1.036 170 E CA -2.190 54.318 56.400 0.179 0.000 0.772 170 E CB 1.121 30.963 29.700 0.237 0.000 1.513 170 E HN -0.114 nan 8.360 nan 0.000 0.384 171 P HA -0.205 nan 4.420 nan 0.000 0.216 171 P C 0.331 177.702 177.300 0.117 0.000 1.154 171 P CA 1.565 64.739 63.100 0.124 0.000 0.865 171 P CB 0.265 32.023 31.700 0.096 0.000 0.789 172 K N -0.922 119.540 120.400 0.103 0.000 2.525 172 K HA -0.032 4.288 4.320 0.001 0.000 0.192 172 K C 2.048 178.713 176.600 0.109 0.000 1.029 172 K CA 0.794 57.134 56.287 0.088 0.000 1.029 172 K CB -0.752 31.786 32.500 0.063 0.000 0.814 172 K HN 0.361 nan 8.250 nan 0.000 0.503 173 C N -0.047 119.347 119.300 0.156 0.000 2.398 173 C HA -0.092 4.368 4.460 0.001 0.000 0.276 173 C C 1.950 177.098 174.990 0.264 0.000 1.222 173 C CA 0.303 59.444 59.018 0.205 0.000 1.746 173 C CB -0.950 26.931 27.740 0.234 0.000 2.039 173 C HN 0.220 nan 8.230 nan 0.000 0.470 174 L N 1.728 123.098 121.223 0.244 0.000 2.478 174 L HA 0.068 4.409 4.340 0.001 0.000 0.223 174 L C 2.011 178.997 176.870 0.194 0.000 1.140 174 L CA 1.324 56.354 54.840 0.317 0.000 0.842 174 L CB -1.335 40.871 42.059 0.244 0.000 0.953 174 L HN 0.311 nan 8.230 nan 0.000 0.452 175 D N 0.593 121.040 120.400 0.078 0.000 2.172 175 D HA -0.211 4.430 4.640 0.001 0.000 0.196 175 D C 2.093 178.309 176.300 -0.140 0.000 0.999 175 D CA 1.577 55.571 54.000 -0.009 0.000 0.856 175 D CB -0.011 40.783 40.800 -0.010 0.000 0.934 175 D HN 0.344 nan 8.370 nan 0.000 0.453 176 A N -0.629 121.962 122.820 -0.382 0.000 2.238 176 A HA 0.110 4.431 4.320 0.001 0.000 0.208 176 A C 0.051 177.102 177.584 -0.889 0.000 1.177 176 A CA -0.022 51.599 52.037 -0.693 0.000 0.804 176 A CB -0.226 18.236 19.000 -0.896 0.000 0.823 176 A HN 0.104 nan 8.150 nan 0.000 0.482 177 F N -0.010 119.967 119.950 0.045 0.000 2.564 177 F HA 0.329 4.857 4.527 0.001 0.000 0.368 177 F C -1.644 174.186 175.800 0.050 0.000 1.127 177 F CA -2.628 55.401 58.000 0.047 0.000 1.170 177 F CB 1.096 40.131 39.000 0.059 0.000 1.397 177 F HN -0.027 nan 8.300 nan 0.000 0.493 178 P HA -0.252 nan 4.420 nan 0.000 0.214 178 P C 1.040 178.403 177.300 0.105 0.000 1.163 178 P CA 2.198 65.350 63.100 0.087 0.000 0.889 178 P CB 0.074 31.799 31.700 0.042 0.000 0.790 179 N N -0.044 118.716 118.700 0.100 0.000 2.258 179 N HA -0.148 4.593 4.740 0.001 0.000 0.187 179 N C 2.017 177.593 175.510 0.110 0.000 1.012 179 N CA 0.789 53.879 53.050 0.066 0.000 0.870 179 N CB -0.978 37.526 38.487 0.028 0.000 0.977 179 N HN 0.166 nan 8.380 nan 0.000 0.434 180 L N 0.070 121.400 121.223 0.177 0.000 2.131 180 L HA 0.020 4.361 4.340 0.001 0.000 0.206 180 L C 2.579 179.618 176.870 0.282 0.000 1.087 180 L CA 0.874 55.847 54.840 0.223 0.000 0.767 180 L CB -0.219 41.969 42.059 0.215 0.000 0.917 180 L HN 0.191 nan 8.230 nan 0.000 0.441 181 K N 0.023 120.553 120.400 0.217 0.000 2.026 181 K HA -0.170 4.150 4.320 0.001 0.000 0.208 181 K C 1.665 178.357 176.600 0.153 0.000 1.048 181 K CA 1.539 57.936 56.287 0.184 0.000 0.929 181 K CB -0.062 32.517 32.500 0.133 0.000 0.713 181 K HN 0.225 nan 8.250 nan 0.000 0.439 182 D N 0.307 120.773 120.400 0.111 0.000 2.144 182 D HA -0.179 4.461 4.640 0.001 0.000 0.199 182 D C 1.579 177.898 176.300 0.032 0.000 0.984 182 D CA 0.848 54.874 54.000 0.044 0.000 0.834 182 D CB -0.247 40.555 40.800 0.004 0.000 0.955 182 D HN 0.142 nan 8.370 nan 0.000 0.465 183 F N 1.329 121.259 119.950 -0.035 0.000 2.134 183 F HA -0.116 4.412 4.527 0.001 0.000 0.299 183 F C 2.058 177.917 175.800 0.098 0.000 1.097 183 F CA 1.133 59.108 58.000 -0.043 0.000 1.264 183 F CB -0.192 38.806 39.000 -0.003 0.000 1.001 183 F HN -0.137 nan 8.300 nan 0.000 0.479 184 I N -0.439 120.236 120.570 0.175 0.000 2.315 184 I HA -0.275 3.896 4.170 0.001 0.000 0.248 184 I C 2.400 178.552 176.117 0.058 0.000 1.117 184 I CA 1.218 62.621 61.300 0.172 0.000 1.404 184 I CB -0.699 37.502 38.000 0.335 0.000 1.071 184 I HN 0.117 nan 8.210 nan 0.000 0.419 185 S N 0.519 116.237 115.700 0.030 0.000 2.348 185 S HA -0.215 4.256 4.470 0.001 0.000 0.221 185 S C 2.080 176.637 174.600 -0.071 0.000 1.033 185 S CA 1.331 59.529 58.200 -0.004 0.000 1.010 185 S CB -0.369 62.829 63.200 -0.004 0.000 0.891 185 S HN 0.353 nan 8.310 nan 0.000 0.442 186 R N -0.043 120.374 120.500 -0.138 0.000 2.105 186 R HA -0.113 4.228 4.340 0.001 0.000 0.239 186 R C 2.060 178.284 176.300 -0.127 0.000 1.135 186 R CA 1.418 57.404 56.100 -0.190 0.000 0.967 186 R CB -0.347 29.725 30.300 -0.380 0.000 0.861 186 R HN 0.434 nan 8.270 nan 0.000 0.442 187 F N 1.211 120.944 119.950 -0.362 0.000 2.128 187 F HA -0.033 4.494 4.527 0.001 0.000 0.295 187 F C 1.711 177.304 175.800 -0.344 0.000 1.100 187 F CA 1.514 59.288 58.000 -0.378 0.000 1.260 187 F CB 0.063 38.619 39.000 -0.739 0.000 1.009 187 F HN 0.027 nan 8.300 nan 0.000 0.476 188 E N -0.370 119.697 120.200 -0.221 0.000 2.274 188 E HA -0.058 4.292 4.350 0.001 0.000 0.194 188 E C 2.271 178.758 176.600 -0.188 0.000 0.996 188 E CA 0.638 56.909 56.400 -0.216 0.000 0.840 188 E CB -0.448 29.232 29.700 -0.033 0.000 0.772 188 E HN 0.553 nan 8.360 nan 0.000 0.491 189 G N 1.054 109.765 108.800 -0.148 0.000 2.598 189 G HA2 -0.072 3.889 3.960 0.001 0.000 0.215 189 G HA3 -0.072 3.889 3.960 0.001 0.000 0.215 189 G C 0.654 175.492 174.900 -0.103 0.000 1.131 189 G CA -0.153 44.888 45.100 -0.100 0.000 0.785 189 G HN 0.055 nan 8.290 nan 0.000 0.539 190 L N 1.004 122.127 121.223 -0.166 0.000 2.462 190 L HA 0.079 4.420 4.340 0.001 0.000 0.272 190 L C 1.710 178.518 176.870 -0.103 0.000 1.166 190 L CA -0.300 54.470 54.840 -0.117 0.000 0.880 190 L CB 0.898 42.842 42.059 -0.193 0.000 1.142 190 L HN 0.295 nan 8.230 nan 0.000 0.473 191 E N 3.085 123.248 120.200 -0.061 0.000 2.072 191 E HA -0.311 4.040 4.350 0.001 0.000 0.218 191 E C 1.673 178.235 176.600 -0.063 0.000 1.051 191 E CA 2.304 58.667 56.400 -0.062 0.000 0.880 191 E CB 0.147 29.811 29.700 -0.061 0.000 0.783 191 E HN 0.550 nan 8.360 nan 0.000 0.473 192 K N -0.260 120.097 120.400 -0.072 0.000 2.209 192 K HA -0.119 4.202 4.320 0.001 0.000 0.204 192 K C 2.078 178.679 176.600 0.002 0.000 1.048 192 K CA 0.884 57.143 56.287 -0.046 0.000 0.940 192 K CB 0.011 32.449 32.500 -0.103 0.000 0.729 192 K HN 0.221 nan 8.250 nan 0.000 0.451 193 I N 0.343 120.882 120.570 -0.052 0.000 2.193 193 I HA -0.225 3.945 4.170 0.001 0.000 0.240 193 I C 2.417 178.491 176.117 -0.072 0.000 1.084 193 I CA 1.213 62.451 61.300 -0.102 0.000 1.365 193 I CB -1.282 36.448 38.000 -0.451 0.000 1.064 193 I HN 0.118 nan 8.210 nan 0.000 0.410 194 S N 0.774 116.403 115.700 -0.118 0.000 2.368 194 S HA -0.251 4.220 4.470 0.001 0.000 0.226 194 S C 2.258 176.802 174.600 -0.093 0.000 1.044 194 S CA 2.044 60.176 58.200 -0.113 0.000 1.062 194 S CB -0.325 62.820 63.200 -0.092 0.000 0.931 194 S HN 0.485 nan 8.310 nan 0.000 0.440 195 A N 0.244 123.038 122.820 -0.044 0.000 1.883 195 A HA -0.136 4.185 4.320 0.001 0.000 0.217 195 A C 2.087 179.677 177.584 0.010 0.000 1.186 195 A CA 2.018 54.045 52.037 -0.017 0.000 0.624 195 A CB -1.420 17.583 19.000 0.005 0.000 0.822 195 A HN 0.793 nan 8.150 nan 0.000 0.444 196 Y N 0.199 120.455 120.300 -0.073 0.000 2.207 196 Y HA -0.202 4.348 4.550 0.001 0.000 0.287 196 Y C 2.246 178.070 175.900 -0.125 0.000 1.156 196 Y CA 2.010 60.093 58.100 -0.029 0.000 1.182 196 Y CB -0.382 38.099 38.460 0.035 0.000 0.979 196 Y HN 0.311 nan 8.280 nan 0.000 0.521 197 M N -0.330 119.009 119.600 -0.434 0.000 2.296 197 M HA -0.180 4.300 4.480 0.001 0.000 0.265 197 M C 1.634 177.566 176.300 -0.613 0.000 1.064 197 M CA 1.662 56.348 55.300 -1.024 0.000 1.109 197 M CB -0.136 31.949 32.600 -0.858 0.000 1.396 197 M HN 0.076 nan 8.290 nan 0.000 0.430 198 K N 0.075 120.296 120.400 -0.297 0.000 2.444 198 K HA 0.057 4.378 4.320 0.001 0.000 0.193 198 K C 0.875 177.418 176.600 -0.095 0.000 1.024 198 K CA -0.015 56.179 56.287 -0.155 0.000 1.077 198 K CB 0.162 32.603 32.500 -0.098 0.000 0.833 198 K HN 0.308 nan 8.250 nan 0.000 0.517 199 S N -0.243 115.388 115.700 -0.116 0.000 2.686 199 S HA 0.067 4.537 4.470 0.001 0.000 0.270 199 S C 1.333 175.924 174.600 -0.015 0.000 1.194 199 S CA -0.265 57.908 58.200 -0.045 0.000 0.990 199 S CB 1.492 64.690 63.200 -0.003 0.000 1.029 199 S HN 0.144 nan 8.310 nan 0.000 0.560 200 S N 0.160 115.870 115.700 0.017 0.000 2.470 200 S HA 0.042 4.513 4.470 0.001 0.000 0.225 200 S C 1.666 176.298 174.600 0.054 0.000 1.006 200 S CA -0.142 58.080 58.200 0.036 0.000 0.934 200 S CB -0.477 62.743 63.200 0.032 0.000 0.778 200 S HN 0.720 nan 8.310 nan 0.000 0.517 201 R N 0.050 120.588 120.500 0.063 0.000 2.115 201 R HA 0.143 4.484 4.340 0.001 0.000 0.230 201 R C 0.193 176.548 176.300 0.092 0.000 1.111 201 R CA 0.445 56.623 56.100 0.130 0.000 0.976 201 R CB -0.522 29.957 30.300 0.299 0.000 0.870 201 R HN 0.456 nan 8.270 nan 0.000 0.445 202 F N 2.261 122.009 119.950 -0.337 0.000 2.514 202 F HA -0.072 4.456 4.527 0.001 0.000 0.399 202 F C 0.026 175.803 175.800 -0.038 0.000 1.011 202 F CA -0.123 57.659 58.000 -0.363 0.000 1.109 202 F CB 0.248 39.014 39.000 -0.391 0.000 0.980 202 F HN -0.119 nan 8.300 nan 0.000 0.538 203 L N 10.847 131.922 121.223 -0.247 0.000 2.435 203 L HA 0.471 4.811 4.340 0.001 0.000 0.253 203 L C -2.041 174.614 176.870 -0.359 0.000 1.087 203 L CA -1.799 52.917 54.840 -0.205 0.000 0.950 203 L CB 0.782 42.851 42.059 0.017 0.000 1.304 203 L HN 0.375 nan 8.230 nan 0.000 0.453 204 P HA 0.128 nan 4.420 nan 0.000 0.261 204 P C 0.027 177.119 177.300 -0.346 0.000 1.268 204 P CA 0.189 62.939 63.100 -0.583 0.000 0.833 204 P CB 0.639 31.956 31.700 -0.637 0.000 1.231 205 R N -0.395 119.958 120.500 -0.246 0.000 2.663 205 R HA 0.470 4.811 4.340 0.001 0.000 0.267 205 R C -2.920 173.303 176.300 -0.128 0.000 1.038 205 R CA -1.904 54.082 56.100 -0.189 0.000 0.886 205 R CB 1.576 31.771 30.300 -0.176 0.000 1.249 205 R HN -0.191 nan 8.270 nan 0.000 0.463 206 P HA 0.017 nan 4.420 nan 0.000 0.269 206 P C 0.445 177.634 177.300 -0.185 0.000 1.209 206 P CA -0.348 62.656 63.100 -0.159 0.000 0.776 206 P CB 0.746 32.372 31.700 -0.124 0.000 0.876 207 V N 1.137 120.883 119.914 -0.280 0.000 2.358 207 V HA -0.139 3.982 4.120 0.001 0.000 0.246 207 V C 0.776 176.545 176.094 -0.543 0.000 1.047 207 V CA 1.827 63.859 62.300 -0.448 0.000 1.035 207 V CB -0.775 30.729 31.823 -0.532 0.000 0.658 207 V HN 0.417 nan 8.190 nan 0.000 0.452 208 F N -0.966 118.994 119.950 0.018 0.000 2.661 208 F HA 0.566 5.094 4.527 0.002 0.000 0.347 208 F C 0.850 176.607 175.800 -0.072 0.000 1.086 208 F CA -0.873 57.157 58.000 0.050 0.000 1.016 208 F CB 0.848 39.859 39.000 0.019 0.000 1.368 208 F HN -0.075 nan 8.300 nan 0.000 0.505 209 S N 0.023 115.812 115.700 0.147 0.000 2.626 209 S HA 0.201 4.672 4.470 0.001 0.000 0.257 209 S C 0.809 175.269 174.600 -0.234 0.000 1.288 209 S CA -0.462 57.659 58.200 -0.132 0.000 0.980 209 S CB 0.461 63.487 63.200 -0.289 0.000 0.975 209 S HN 0.626 nan 8.310 nan 0.000 0.577 210 K N -0.006 120.223 120.400 -0.284 0.000 2.209 210 K HA -0.000 4.320 4.320 0.001 0.000 0.204 210 K C 2.004 178.345 176.600 -0.433 0.000 1.048 210 K CA 1.405 57.547 56.287 -0.242 0.000 0.940 210 K CB -0.471 31.990 32.500 -0.065 0.000 0.729 210 K HN 0.595 nan 8.250 nan 0.000 0.451 211 M N 0.903 120.066 119.600 -0.729 0.000 2.460 211 M HA -0.016 4.464 4.480 0.001 0.000 0.263 211 M C 0.941 176.902 176.300 -0.565 0.000 1.071 211 M CA 0.271 55.087 55.300 -0.807 0.000 1.096 211 M CB -0.278 31.950 32.600 -0.621 0.000 1.408 211 M HN 0.013 nan 8.290 nan 0.000 0.463 212 A N 0.496 122.874 122.820 -0.737 0.000 2.466 212 A HA 0.217 4.538 4.320 0.001 0.000 0.238 212 A C 1.206 178.541 177.584 -0.415 0.000 1.074 212 A CA -0.323 51.200 52.037 -0.857 0.000 0.774 212 A CB 0.392 18.926 19.000 -0.778 0.000 1.015 212 A HN 0.120 nan 8.150 nan 0.000 0.498 213 V N 0.087 119.795 119.914 -0.343 0.000 3.174 213 V HA 0.052 4.173 4.120 0.001 0.000 0.254 213 V C 0.330 176.248 176.094 -0.293 0.000 1.120 213 V CA 0.888 63.044 62.300 -0.240 0.000 1.114 213 V CB -0.687 31.043 31.823 -0.154 0.000 0.756 213 V HN 0.792 nan 8.190 nan 0.000 0.467 214 W N -0.866 120.123 121.300 -0.519 0.000 2.915 214 W HA 0.576 5.236 4.660 0.001 0.000 0.337 214 W C 0.875 177.308 176.519 -0.144 0.000 1.102 214 W CA 0.057 57.129 57.345 -0.456 0.000 1.224 214 W CB 1.728 30.742 29.460 -0.743 0.000 1.416 214 W HN 0.144 nan 8.180 nan 0.000 0.503 215 G N 3.307 111.605 108.800 -0.836 0.000 2.233 215 G HA2 -0.483 3.477 3.960 0.001 0.000 0.270 215 G HA3 -0.483 3.477 3.960 0.001 0.000 0.270 215 G C 0.628 175.369 174.900 -0.266 0.000 1.011 215 G CA 0.981 45.673 45.100 -0.680 0.000 0.762 215 G HN 0.915 nan 8.290 nan 0.000 0.511 216 N N -1.130 117.417 118.700 -0.256 0.000 2.512 216 N HA 0.190 4.931 4.740 0.001 0.000 0.183 216 N C 0.914 176.316 175.510 -0.180 0.000 1.073 216 N CA 1.159 54.093 53.050 -0.193 0.000 0.911 216 N CB 0.183 38.544 38.487 -0.210 0.000 0.964 216 N HN 0.543 nan 8.380 nan 0.000 0.447 217 K N 0.000 120.264 120.400 -0.226 0.000 2.780 217 K HA 0.000 4.321 4.320 0.001 0.000 0.191 217 K CA 0.000 56.176 56.287 -0.185 0.000 0.838 217 K CB 0.000 32.405 32.500 -0.158 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543