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 2gfq_1_A DATA FIRST_RESID -12 DATA SEQUENCE HSSGRENLYF QGHXKVIXTT KVDKASXNIX NKLIENFGFK ETEYVFEGNP DATA SEQUENCE VYKRGDVLIL TTNDEXIYYD YLDREIENQL GFKPEIIAFA SRHSSKQKLP DATA SEQUENCE ALTTHVTGNW GKAXYGGKDE SFAVAIPSAX KLSLLKXSEL NDLGWTVCYE DATA SEQUENCE ATHHGPTELE VPSFFIEIGS SEEEWINDRA GEIIAETIIY VLDNYEKGRS DATA SEQUENCE KFKVALGIGG GHYAPKQTKR ALEGDLAFGH ILPKYAQPVS RDVXIKALNR DATA SEQUENCE FGEKVEAIYV DWKGSRGETR QLAKSLAQEL GLEFIKDG 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 -12 H HA 0.000 nan 4.556 nan 0.000 0.296 -12 H C 0.000 175.382 175.328 0.089 0.000 0.993 -12 H CA 0.000 56.052 56.048 0.007 0.000 1.023 -12 H CB 0.000 29.763 29.762 0.002 0.000 1.292 -11 S N 0.806 116.616 115.700 0.184 0.000 2.589 -11 S HA 0.099 4.568 4.470 -0.000 0.000 0.265 -11 S C 1.166 175.877 174.600 0.186 0.000 1.342 -11 S CA 0.040 58.326 58.200 0.144 0.000 1.005 -11 S CB 1.402 64.660 63.200 0.098 0.000 0.909 -11 S HN 0.577 nan 8.310 nan 0.000 0.555 -10 S N 1.878 117.667 115.700 0.148 0.000 2.370 -10 S HA -0.029 4.441 4.470 -0.000 0.000 0.226 -10 S C 2.158 176.846 174.600 0.145 0.000 1.033 -10 S CA 1.316 59.608 58.200 0.152 0.000 1.011 -10 S CB -1.255 62.013 63.200 0.113 0.000 0.852 -10 S HN 0.954 nan 8.310 nan 0.000 0.457 -9 G N 1.714 110.583 108.800 0.115 0.000 2.476 -9 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.218 -9 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.218 -9 G C 1.493 176.462 174.900 0.115 0.000 1.164 -9 G CA 0.672 45.831 45.100 0.098 0.000 0.768 -9 G HN 0.420 nan 8.290 nan 0.000 0.560 -8 R N 0.236 120.821 120.500 0.141 0.000 2.092 -8 R HA 0.022 4.361 4.340 -0.000 0.000 0.231 -8 R C 2.577 178.985 176.300 0.180 0.000 1.119 -8 R CA 1.221 57.414 56.100 0.156 0.000 0.970 -8 R CB -0.221 30.191 30.300 0.185 0.000 0.864 -8 R HN 0.474 nan 8.270 nan 0.000 0.440 -7 E N 0.413 120.755 120.200 0.237 0.000 2.077 -7 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 -7 E C 1.648 178.393 176.600 0.241 0.000 0.989 -7 E CA 0.816 57.382 56.400 0.277 0.000 0.800 -7 E CB -0.043 29.887 29.700 0.384 0.000 0.746 -7 E HN 0.276 nan 8.360 nan 0.000 0.452 -6 N N 0.500 119.311 118.700 0.185 0.000 2.289 -6 N HA -0.107 4.633 4.740 -0.000 0.000 0.184 -6 N C 1.760 177.316 175.510 0.077 0.000 1.016 -6 N CA 0.820 53.952 53.050 0.137 0.000 0.872 -6 N CB 0.055 38.605 38.487 0.105 0.000 0.973 -6 N HN 0.189 nan 8.380 nan 0.000 0.433 -5 L N -1.244 120.018 121.223 0.065 0.000 2.168 -5 L HA -0.049 4.291 4.340 -0.000 0.000 0.203 -5 L C 2.149 178.995 176.870 -0.039 0.000 1.078 -5 L CA 0.533 55.385 54.840 0.019 0.000 0.780 -5 L CB -0.395 41.686 42.059 0.038 0.000 0.939 -5 L HN 0.046 nan 8.230 nan 0.000 0.451 -4 Y N -0.056 120.114 120.300 -0.217 0.000 2.242 -4 Y HA -0.135 4.414 4.550 -0.000 0.000 0.291 -4 Y C 1.352 176.900 175.900 -0.587 0.000 1.137 -4 Y CA 1.418 59.240 58.100 -0.465 0.000 1.181 -4 Y CB 0.109 38.144 38.460 -0.707 0.000 0.989 -4 Y HN -0.005 nan 8.280 nan 0.000 0.527 -3 F N 1.292 121.166 119.950 -0.128 0.000 2.850 -3 F HA 0.180 4.706 4.527 -0.001 0.000 0.306 -3 F C 0.324 175.961 175.800 -0.273 0.000 1.162 -3 F CA -0.876 56.934 58.000 -0.317 0.000 1.327 -3 F CB -0.267 38.498 39.000 -0.391 0.000 0.953 -3 F HN -0.004 nan 8.300 nan 0.000 0.507 -2 Q N 0.417 120.171 119.800 -0.076 0.000 2.392 -2 Q HA 0.511 4.851 4.340 -0.000 0.000 0.262 -2 Q C 0.748 176.679 176.000 -0.116 0.000 1.003 -2 Q CA 0.302 56.061 55.803 -0.074 0.000 0.888 -2 Q CB 1.073 29.767 28.738 -0.074 0.000 1.260 -2 Q HN 0.416 nan 8.270 nan 0.000 0.435 -1 G N 0.782 109.505 108.800 -0.129 0.000 2.542 -1 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.235 -1 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.235 -1 G C -0.596 174.181 174.900 -0.206 0.000 1.286 -1 G CA -0.132 44.842 45.100 -0.210 0.000 0.904 -1 G HN 0.886 nan 8.290 nan 0.000 0.577 3 V N 4.867 124.732 119.914 -0.082 0.000 2.398 3 V HA 0.489 4.609 4.120 -0.000 0.000 0.286 3 V C 0.269 176.207 176.094 -0.261 0.000 1.026 3 V CA -0.638 61.566 62.300 -0.159 0.000 0.868 3 V CB 1.119 32.808 31.823 -0.224 0.000 0.982 3 V HN 0.586 nan 8.190 nan 0.000 0.443 7 T N -0.487 114.088 114.554 0.035 0.000 2.933 7 T HA 0.493 4.842 4.350 -0.000 0.000 0.305 7 T C 0.628 175.358 174.700 0.050 0.000 1.092 7 T CA -0.725 61.419 62.100 0.072 0.000 1.008 7 T CB 1.741 70.668 68.868 0.098 0.000 1.102 7 T HN 0.757 nan 8.240 nan 0.000 0.469 8 K N 1.816 122.254 120.400 0.064 0.000 2.211 8 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 8 K C 1.831 178.458 176.600 0.045 0.000 1.047 8 K CA 1.657 57.976 56.287 0.053 0.000 0.935 8 K CB -0.170 32.366 32.500 0.059 0.000 0.728 8 K HN 0.554 nan 8.250 nan 0.000 0.452 9 V N -1.577 118.365 119.914 0.045 0.000 3.623 9 V HA 0.050 4.169 4.120 -0.000 0.000 0.271 9 V C 0.178 176.277 176.094 0.008 0.000 1.248 9 V CA 0.254 62.577 62.300 0.039 0.000 1.156 9 V CB -0.177 31.677 31.823 0.051 0.000 0.870 9 V HN 0.047 nan 8.190 nan 0.000 0.453 10 D N 0.608 120.999 120.400 -0.015 0.000 2.440 10 D HA 0.292 4.931 4.640 -0.000 0.000 0.239 10 D C 0.757 177.019 176.300 -0.063 0.000 1.084 10 D CA -0.397 53.546 54.000 -0.095 0.000 0.843 10 D CB 2.000 42.735 40.800 -0.109 0.000 1.097 10 D HN 0.157 nan 8.370 nan 0.000 0.531 11 K N 1.942 122.324 120.400 -0.031 0.000 2.147 11 K HA -0.105 4.214 4.320 -0.000 0.000 0.205 11 K C 1.805 178.462 176.600 0.095 0.000 1.049 11 K CA 1.254 57.599 56.287 0.095 0.000 0.936 11 K CB 0.178 32.837 32.500 0.265 0.000 0.722 11 K HN 0.435 nan 8.250 nan 0.000 0.446 12 A N 1.080 123.906 122.820 0.010 0.000 1.873 12 A HA -0.096 4.224 4.320 -0.000 0.000 0.215 12 A C 1.583 179.173 177.584 0.010 0.000 1.186 12 A CA 0.994 53.061 52.037 0.050 0.000 0.616 12 A CB -0.454 18.513 19.000 -0.055 0.000 0.823 12 A HN 0.252 nan 8.150 nan 0.000 0.442 19 K N 1.213 121.624 120.400 0.018 0.000 2.097 19 K HA 0.131 4.451 4.320 -0.000 0.000 0.205 19 K C 1.745 178.475 176.600 0.217 0.000 1.050 19 K CA 0.784 57.135 56.287 0.106 0.000 0.938 19 K CB -0.297 32.276 32.500 0.122 0.000 0.718 19 K HN 0.347 nan 8.250 nan 0.000 0.442 20 L N 0.545 121.822 121.223 0.090 0.000 2.017 20 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 20 L C 2.434 179.440 176.870 0.228 0.000 1.073 20 L CA 1.136 56.048 54.840 0.120 0.000 0.745 20 L CB -0.391 41.478 42.059 -0.315 0.000 0.894 20 L HN 0.066 nan 8.230 nan 0.000 0.432 21 I N -0.486 120.054 120.570 -0.050 0.000 2.252 21 I HA -0.279 3.890 4.170 -0.000 0.000 0.245 21 I C 2.597 178.779 176.117 0.110 0.000 1.102 21 I CA 1.277 62.567 61.300 -0.017 0.000 1.385 21 I CB -0.255 37.592 38.000 -0.256 0.000 1.064 21 I HN 0.344 nan 8.210 nan 0.000 0.414 22 E N 0.881 121.132 120.200 0.085 0.000 2.150 22 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 22 E C 1.312 177.948 176.600 0.059 0.000 0.985 22 E CA 1.216 57.656 56.400 0.067 0.000 0.814 22 E CB 0.231 29.958 29.700 0.046 0.000 0.752 22 E HN 0.437 nan 8.360 nan 0.000 0.466 23 N N -1.545 117.212 118.700 0.095 0.000 2.193 23 N HA 0.076 4.815 4.740 -0.000 0.000 0.210 23 N C -0.107 175.178 175.510 -0.376 0.000 1.215 23 N CA 0.141 53.091 53.050 -0.166 0.000 0.901 23 N CB 0.580 38.867 38.487 -0.334 0.000 1.060 23 N HN 0.091 nan 8.380 nan 0.000 0.508 24 F N -0.183 119.857 119.950 0.150 0.000 2.688 24 F HA 0.377 4.904 4.527 -0.000 0.000 0.310 24 F C 1.312 177.133 175.800 0.035 0.000 1.098 24 F CA -0.125 57.952 58.000 0.129 0.000 1.228 24 F CB 0.795 39.931 39.000 0.227 0.000 1.042 24 F HN -0.019 nan 8.300 nan 0.000 0.557 25 G N 0.679 109.593 108.800 0.190 0.000 2.171 25 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.238 25 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.238 25 G C 0.000 174.919 174.900 0.032 0.000 1.039 25 G CA -0.608 44.539 45.100 0.078 0.000 0.759 25 G HN 0.177 nan 8.290 nan 0.000 0.501 26 F N 0.946 120.979 119.950 0.140 0.000 2.459 26 F HA 0.469 4.996 4.527 -0.001 0.000 0.346 26 F C 1.262 177.173 175.800 0.185 0.000 1.128 26 F CA 0.639 58.735 58.000 0.160 0.000 1.268 26 F CB 0.872 39.966 39.000 0.157 0.000 1.161 26 F HN 0.325 nan 8.300 nan 0.000 0.583 27 K N 1.611 122.232 120.400 0.368 0.000 2.221 27 K HA 0.511 4.831 4.320 -0.000 0.000 0.243 27 K C -0.932 175.879 176.600 0.352 0.000 0.968 27 K CA -0.948 55.518 56.287 0.297 0.000 0.846 27 K CB 1.537 34.145 32.500 0.180 0.000 1.141 27 K HN 0.528 nan 8.250 nan 0.000 0.434 28 E N 0.913 121.252 120.200 0.231 0.000 2.373 28 E HA 0.086 4.436 4.350 -0.000 0.000 0.263 28 E C -0.255 176.380 176.600 0.059 0.000 1.073 28 E CA -0.133 56.292 56.400 0.041 0.000 0.894 28 E CB 1.268 30.990 29.700 0.036 0.000 1.008 28 E HN 0.755 nan 8.360 nan 0.000 0.420 29 T N -1.635 112.921 114.554 0.004 0.000 2.858 29 T HA 0.252 4.602 4.350 -0.000 0.000 0.285 29 T C 0.455 175.156 174.700 0.001 0.000 1.052 29 T CA -0.927 61.220 62.100 0.079 0.000 1.009 29 T CB 1.290 70.296 68.868 0.231 0.000 1.241 29 T HN 0.273 nan 8.240 nan 0.000 0.542 30 E N -0.343 119.811 120.200 -0.076 0.000 2.476 30 E HA 0.133 4.482 4.350 -0.000 0.000 0.191 30 E C -0.686 175.819 176.600 -0.158 0.000 1.064 30 E CA 0.119 56.440 56.400 -0.131 0.000 0.866 30 E CB -0.118 29.485 29.700 -0.162 0.000 0.952 30 E HN 0.577 nan 8.360 nan 0.000 0.492 31 Y N 0.256 120.546 120.300 -0.017 0.000 2.376 31 Y HA 0.266 4.816 4.550 -0.001 0.000 0.325 31 Y C 0.562 176.531 175.900 0.115 0.000 1.199 31 Y CA -0.967 57.177 58.100 0.073 0.000 1.206 31 Y CB 1.475 40.011 38.460 0.127 0.000 1.229 31 Y HN -0.251 nan 8.280 nan 0.000 0.480 32 V N 0.304 120.406 119.914 0.313 0.000 2.962 32 V HA 0.707 4.827 4.120 -0.000 0.000 0.313 32 V C -1.642 174.639 176.094 0.311 0.000 1.099 32 V CA -1.187 61.254 62.300 0.235 0.000 0.971 32 V CB 2.264 34.166 31.823 0.132 0.000 1.028 32 V HN 0.618 nan 8.190 nan 0.000 0.430 33 F N 2.312 122.323 119.950 0.101 0.000 2.573 33 F HA 0.663 5.190 4.527 -0.000 0.000 0.316 33 F C 0.406 176.253 175.800 0.079 0.000 1.148 33 F CA -0.280 57.767 58.000 0.078 0.000 0.940 33 F CB 1.784 40.812 39.000 0.046 0.000 1.214 33 F HN 0.836 nan 8.300 nan 0.000 0.448 34 E N 3.897 123.720 120.200 -0.629 0.000 2.440 34 E HA -0.239 4.111 4.350 -0.000 0.000 0.246 34 E C 1.117 177.648 176.600 -0.116 0.000 1.165 34 E CA 1.418 57.585 56.400 -0.388 0.000 0.726 34 E CB -1.551 27.908 29.700 -0.401 0.000 1.271 34 E HN 1.463 nan 8.360 nan 0.000 0.397 35 G N -0.576 108.191 108.800 -0.055 0.000 2.162 35 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.260 35 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.260 35 G C 0.129 175.052 174.900 0.038 0.000 0.976 35 G CA 0.459 45.559 45.100 -0.000 0.000 0.655 35 G HN 0.312 nan 8.290 nan 0.000 0.533 36 N N 0.793 119.536 118.700 0.072 0.000 2.384 36 N HA 0.581 5.321 4.740 -0.000 0.000 0.301 36 N C -2.821 172.763 175.510 0.124 0.000 1.133 36 N CA -1.548 51.566 53.050 0.108 0.000 0.853 36 N CB 1.843 40.414 38.487 0.140 0.000 1.241 36 N HN -0.016 nan 8.380 nan 0.000 0.502 37 P HA 0.076 nan 4.420 nan 0.000 0.269 37 P C -0.417 176.883 177.300 0.000 0.000 1.215 37 P CA -0.147 62.939 63.100 -0.023 0.000 0.780 37 P CB 0.641 32.225 31.700 -0.193 0.000 0.898 38 V N 3.585 123.487 119.914 -0.020 0.000 2.427 38 V HA 0.283 4.403 4.120 -0.000 0.000 0.286 38 V C -0.289 175.760 176.094 -0.076 0.000 1.034 38 V CA -0.240 62.109 62.300 0.082 0.000 0.893 38 V CB 0.207 32.171 31.823 0.235 0.000 0.982 38 V HN 0.394 nan 8.190 nan 0.000 0.452 39 Y N 3.149 123.558 120.300 0.181 0.000 2.496 39 Y HA 0.682 5.232 4.550 -0.000 0.000 0.331 39 Y C 0.225 176.354 175.900 0.381 0.000 1.140 39 Y CA -0.763 57.485 58.100 0.248 0.000 1.166 39 Y CB 1.649 40.194 38.460 0.143 0.000 1.249 39 Y HN 0.485 nan 8.280 nan 0.000 0.479 40 K N 1.904 122.671 120.400 0.613 0.000 2.498 40 K HA 0.527 4.847 4.320 -0.000 0.000 0.254 40 K C -1.511 175.172 176.600 0.137 0.000 0.933 40 K CA -0.946 55.579 56.287 0.396 0.000 0.806 40 K CB 1.706 34.369 32.500 0.272 0.000 1.301 40 K HN 0.733 nan 8.250 nan 0.000 0.432 41 R N 3.232 123.609 120.500 -0.206 0.000 2.625 41 R HA 0.250 4.590 4.340 -0.000 0.000 0.286 41 R C 0.129 176.267 176.300 -0.270 0.000 1.406 41 R CA 0.675 56.473 56.100 -0.502 0.000 1.052 41 R CB 0.768 30.261 30.300 -1.346 0.000 1.203 41 R HN 0.982 nan 8.270 nan 0.000 0.502 42 G N 4.339 113.036 108.800 -0.170 0.000 2.634 42 G HA2 -0.447 3.512 3.960 -0.000 0.000 0.318 42 G HA3 -0.447 3.512 3.960 -0.000 0.000 0.318 42 G C 0.291 175.120 174.900 -0.119 0.000 1.207 42 G CA 0.866 45.885 45.100 -0.136 0.000 0.987 42 G HN 0.758 nan 8.290 nan 0.000 0.547 43 D N 0.580 120.922 120.400 -0.097 0.000 2.328 43 D HA 0.317 4.957 4.640 -0.000 0.000 0.221 43 D C 0.771 177.040 176.300 -0.050 0.000 1.072 43 D CA 0.436 54.389 54.000 -0.079 0.000 0.850 43 D CB 0.106 40.873 40.800 -0.056 0.000 0.922 43 D HN 0.529 nan 8.370 nan 0.000 0.516 44 V N 1.064 120.960 119.914 -0.031 0.000 2.435 44 V HA 0.396 4.515 4.120 -0.000 0.000 0.290 44 V C 0.057 176.249 176.094 0.163 0.000 1.030 44 V CA -0.790 61.538 62.300 0.047 0.000 0.881 44 V CB 1.796 33.658 31.823 0.064 0.000 0.983 44 V HN 0.099 nan 8.190 nan 0.000 0.445 45 L N 5.295 126.609 121.223 0.152 0.000 2.342 45 L HA 0.657 4.997 4.340 -0.000 0.000 0.271 45 L C -0.751 176.199 176.870 0.134 0.000 1.008 45 L CA -0.659 54.301 54.840 0.200 0.000 0.818 45 L CB 2.323 44.428 42.059 0.076 0.000 1.296 45 L HN 0.440 nan 8.230 nan 0.000 0.427 46 I N 2.921 123.573 120.570 0.136 0.000 2.362 46 I HA 0.362 4.531 4.170 -0.000 0.000 0.289 46 I C -0.881 175.267 176.117 0.052 0.000 0.994 46 I CA -0.494 60.796 61.300 -0.016 0.000 1.158 46 I CB 1.650 39.551 38.000 -0.165 0.000 1.315 46 I HN 0.243 nan 8.210 nan 0.000 0.451 47 L N 5.564 126.752 121.223 -0.058 0.000 2.333 47 L HA 0.637 4.976 4.340 -0.000 0.000 0.269 47 L C -0.126 176.780 176.870 0.059 0.000 1.010 47 L CA -0.186 54.633 54.840 -0.034 0.000 0.818 47 L CB 2.202 44.020 42.059 -0.403 0.000 1.306 47 L HN 0.467 nan 8.230 nan 0.000 0.430 48 T N 0.251 114.945 114.554 0.234 0.000 2.881 48 T HA 0.452 4.802 4.350 -0.000 0.000 0.291 48 T C -0.218 174.655 174.700 0.287 0.000 0.990 48 T CA -0.484 61.739 62.100 0.205 0.000 0.976 48 T CB 1.645 70.609 68.868 0.160 0.000 0.970 48 T HN 0.600 nan 8.240 nan 0.000 0.438 49 T N 1.301 116.011 114.554 0.260 0.000 2.897 49 T HA 0.332 4.682 4.350 -0.000 0.000 0.278 49 T C 0.854 175.647 174.700 0.155 0.000 0.981 49 T CA -0.709 61.539 62.100 0.246 0.000 0.973 49 T CB 0.576 69.676 68.868 0.388 0.000 1.092 49 T HN 0.466 nan 8.240 nan 0.000 0.543 50 N N 1.001 119.772 118.700 0.119 0.000 2.254 50 N HA 0.192 4.931 4.740 -0.000 0.000 0.190 50 N C -0.355 175.203 175.510 0.079 0.000 1.107 50 N CA 0.147 53.245 53.050 0.079 0.000 0.869 50 N CB 0.604 39.117 38.487 0.043 0.000 0.983 50 N HN 0.599 nan 8.380 nan 0.000 0.487 51 D N 0.048 120.513 120.400 0.107 0.000 2.758 51 D HA 0.196 4.835 4.640 -0.000 0.000 0.279 51 D C 0.069 176.466 176.300 0.161 0.000 1.111 51 D CA -0.480 53.587 54.000 0.112 0.000 1.109 51 D CB 1.802 42.651 40.800 0.083 0.000 1.428 51 D HN -0.180 nan 8.370 nan 0.000 0.586 55 Y N 0.665 120.995 120.300 0.050 0.000 2.458 55 Y HA 0.315 4.865 4.550 -0.000 0.000 0.256 55 Y C 0.978 176.920 175.900 0.070 0.000 1.159 55 Y CA -0.129 57.983 58.100 0.020 0.000 1.261 55 Y CB 0.268 38.722 38.460 -0.010 0.000 1.119 55 Y HN 0.195 nan 8.280 nan 0.000 0.524 56 Y N 2.490 122.861 120.300 0.118 0.000 2.851 56 Y HA 0.059 4.608 4.550 -0.000 0.000 0.369 56 Y C 0.064 176.008 175.900 0.073 0.000 1.226 56 Y CA -1.190 56.992 58.100 0.137 0.000 1.949 56 Y CB -0.515 38.061 38.460 0.193 0.000 2.059 56 Y HN 0.073 nan 8.280 nan 0.000 0.420 57 D N 1.310 121.822 120.400 0.186 0.000 2.478 57 D HA -0.153 4.486 4.640 -0.000 0.000 0.234 57 D C 0.180 176.511 176.300 0.052 0.000 1.154 57 D CA 1.175 55.105 54.000 -0.118 0.000 0.874 57 D CB 0.302 40.845 40.800 -0.428 0.000 1.198 57 D HN 0.645 nan 8.370 nan 0.000 0.455 58 Y N -1.660 118.764 120.300 0.206 0.000 4.490 58 Y HA -0.292 4.258 4.550 -0.000 0.000 0.233 58 Y C 1.518 177.542 175.900 0.207 0.000 1.101 58 Y CA -0.138 58.070 58.100 0.179 0.000 2.010 58 Y CB -1.807 36.746 38.460 0.155 0.000 1.622 58 Y HN 0.296 nan 8.280 nan 0.000 0.675 59 L N 1.999 123.361 121.223 0.231 0.000 2.043 59 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 59 L C 2.279 179.102 176.870 -0.078 0.000 1.075 59 L CA 2.673 57.446 54.840 -0.112 0.000 0.752 59 L CB -0.553 41.339 42.059 -0.279 0.000 0.891 59 L HN 0.454 nan 8.230 nan 0.000 0.432 60 D N -0.816 119.570 120.400 -0.023 0.000 2.123 60 D HA -0.267 4.373 4.640 -0.000 0.000 0.196 60 D C 2.064 178.346 176.300 -0.030 0.000 0.992 60 D CA 1.571 55.535 54.000 -0.061 0.000 0.833 60 D CB -0.630 40.158 40.800 -0.020 0.000 0.954 60 D HN 0.420 nan 8.370 nan 0.000 0.455 61 R N 0.261 120.805 120.500 0.073 0.000 2.117 61 R HA -0.096 4.244 4.340 -0.000 0.000 0.243 61 R C 2.260 178.602 176.300 0.070 0.000 1.143 61 R CA 1.313 57.461 56.100 0.081 0.000 0.968 61 R CB -0.130 30.252 30.300 0.138 0.000 0.863 61 R HN 0.249 nan 8.270 nan 0.000 0.444 62 E N 0.544 120.821 120.200 0.129 0.000 2.158 62 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 62 E C 2.057 178.748 176.600 0.152 0.000 0.982 62 E CA 0.710 57.222 56.400 0.187 0.000 0.823 62 E CB -0.003 29.914 29.700 0.360 0.000 0.766 62 E HN 0.365 nan 8.360 nan 0.000 0.468 63 I N 1.211 121.756 120.570 -0.041 0.000 2.226 63 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 63 I C 2.150 178.011 176.117 -0.426 0.000 1.100 63 I CA 1.243 62.330 61.300 -0.355 0.000 1.374 63 I CB -0.227 37.383 38.000 -0.649 0.000 1.057 63 I HN 0.068 nan 8.210 nan 0.000 0.413 64 E N 0.602 120.622 120.200 -0.299 0.000 2.085 64 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 64 E C 1.969 178.525 176.600 -0.073 0.000 0.994 64 E CA 1.383 57.666 56.400 -0.196 0.000 0.801 64 E CB -0.281 29.362 29.700 -0.095 0.000 0.743 64 E HN 0.454 nan 8.360 nan 0.000 0.453 65 N N 0.434 119.128 118.700 -0.010 0.000 2.216 65 N HA -0.160 4.580 4.740 -0.000 0.000 0.183 65 N C 1.671 177.223 175.510 0.070 0.000 1.017 65 N CA 1.043 54.117 53.050 0.040 0.000 0.861 65 N CB 0.212 38.732 38.487 0.056 0.000 0.986 65 N HN 0.273 nan 8.380 nan 0.000 0.428 66 Q N -0.407 119.448 119.800 0.093 0.000 2.297 66 Q HA 0.155 4.495 4.340 -0.000 0.000 0.203 66 Q C 1.429 177.540 176.000 0.185 0.000 0.931 66 Q CA 0.555 56.455 55.803 0.161 0.000 0.885 66 Q CB 0.673 29.567 28.738 0.261 0.000 0.991 66 Q HN 0.352 nan 8.270 nan 0.000 0.498 67 L N -1.939 119.316 121.223 0.052 0.000 2.920 67 L HA 0.342 4.682 4.340 -0.000 0.000 0.257 67 L C 0.883 177.834 176.870 0.134 0.000 1.150 67 L CA 0.309 55.185 54.840 0.059 0.000 0.959 67 L CB 0.975 42.892 42.059 -0.236 0.000 1.321 67 L HN 0.324 nan 8.230 nan 0.000 0.555 68 G N 1.406 110.228 108.800 0.037 0.000 2.141 68 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.242 68 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.242 68 G C 0.012 175.018 174.900 0.177 0.000 0.982 68 G CA 0.428 45.611 45.100 0.140 0.000 0.662 68 G HN 0.355 nan 8.290 nan 0.000 0.527 69 F N -1.369 118.551 119.950 -0.050 0.000 2.629 69 F HA 0.860 5.387 4.527 -0.000 0.000 0.316 69 F C -0.383 175.370 175.800 -0.079 0.000 1.081 69 F CA -2.033 55.933 58.000 -0.057 0.000 0.954 69 F CB 1.379 40.324 39.000 -0.092 0.000 1.337 69 F HN 0.092 nan 8.300 nan 0.000 0.474 70 K N 3.530 123.986 120.400 0.094 0.000 2.234 70 K HA 0.493 4.813 4.320 -0.000 0.000 0.277 70 K C -2.707 174.022 176.600 0.214 0.000 1.038 70 K CA -1.976 54.325 56.287 0.024 0.000 0.888 70 K CB 0.965 33.501 32.500 0.060 0.000 1.091 70 K HN 0.456 nan 8.250 nan 0.000 0.467 71 P HA -0.007 nan 4.420 nan 0.000 0.271 71 P C -0.133 177.250 177.300 0.138 0.000 1.218 71 P CA -0.013 63.221 63.100 0.223 0.000 0.780 71 P CB 1.213 32.945 31.700 0.054 0.000 0.901 72 E N 1.782 122.071 120.200 0.149 0.000 2.150 72 E HA -0.050 4.300 4.350 -0.000 0.000 0.193 72 E C 0.378 177.034 176.600 0.093 0.000 0.985 72 E CA 0.609 57.086 56.400 0.129 0.000 0.814 72 E CB 0.173 29.937 29.700 0.106 0.000 0.752 72 E HN 0.444 nan 8.360 nan 0.000 0.466 73 I N -0.125 120.477 120.570 0.053 0.000 2.908 73 I HA 0.291 4.460 4.170 -0.000 0.000 0.300 73 I C -1.782 174.276 176.117 -0.097 0.000 1.385 73 I CA -0.814 60.487 61.300 0.001 0.000 1.004 73 I CB 1.886 39.880 38.000 -0.010 0.000 1.309 73 I HN -0.161 nan 8.210 nan 0.000 0.449 74 I N 5.919 126.378 120.570 -0.185 0.000 2.436 74 I HA 0.572 4.741 4.170 -0.000 0.000 0.289 74 I C -0.156 175.600 176.117 -0.601 0.000 1.010 74 I CA -0.575 60.450 61.300 -0.459 0.000 1.098 74 I CB 1.937 39.531 38.000 -0.677 0.000 1.266 74 I HN 0.602 nan 8.210 nan 0.000 0.434 75 A N 6.950 129.338 122.820 -0.720 0.000 2.253 75 A HA 0.662 4.981 4.320 -0.000 0.000 0.316 75 A C -0.858 176.166 177.584 -0.933 0.000 1.327 75 A CA -0.290 51.097 52.037 -1.083 0.000 0.917 75 A CB -0.074 18.428 19.000 -0.830 0.000 1.162 75 A HN 0.547 nan 8.150 nan 0.000 0.535 76 F N 2.294 121.671 119.950 -0.955 0.000 2.421 76 F HA 0.450 4.977 4.527 -0.001 0.000 0.358 76 F C 1.032 176.369 175.800 -0.772 0.000 1.115 76 F CA 0.083 57.498 58.000 -0.975 0.000 1.160 76 F CB 1.334 39.226 39.000 -1.847 0.000 1.123 76 F HN 0.638 nan 8.300 nan 0.000 0.508 77 A N 3.386 125.997 122.820 -0.347 0.000 2.269 77 A HA 0.588 4.908 4.320 -0.000 0.000 0.302 77 A C 0.012 177.516 177.584 -0.134 0.000 1.266 77 A CA -0.159 51.751 52.037 -0.212 0.000 0.894 77 A CB 0.555 19.449 19.000 -0.178 0.000 1.147 77 A HN 0.639 nan 8.150 nan 0.000 0.537 78 S N 1.715 117.380 115.700 -0.058 0.000 2.618 78 S HA 0.656 5.126 4.470 -0.000 0.000 0.277 78 S C -0.203 174.396 174.600 -0.003 0.000 1.138 78 S CA -0.885 57.317 58.200 0.004 0.000 0.844 78 S CB 1.079 64.389 63.200 0.184 0.000 1.127 78 S HN 1.029 nan 8.310 nan 0.000 0.474 79 R N 1.505 121.909 120.500 -0.160 0.000 2.528 79 R HA 0.495 4.835 4.340 -0.000 0.000 0.271 79 R C -0.911 175.385 176.300 -0.007 0.000 1.056 79 R CA -0.404 55.486 56.100 -0.350 0.000 1.117 79 R CB 0.338 29.855 30.300 -1.305 0.000 1.085 79 R HN 0.746 nan 8.270 nan 0.000 0.530 80 H N -0.045 119.084 119.070 0.098 0.000 2.489 80 H HA 0.310 4.866 4.556 -0.000 0.000 0.343 80 H C -1.510 174.033 175.328 0.357 0.000 1.086 80 H CA -0.355 55.817 56.048 0.207 0.000 1.198 80 H CB 1.949 31.869 29.762 0.262 0.000 1.490 80 H HN 0.666 nan 8.280 nan 0.000 0.504 81 S N 3.903 119.431 115.700 -0.286 0.000 2.473 81 S HA 0.648 5.117 4.470 -0.000 0.000 0.307 81 S C -1.128 173.259 174.600 -0.355 0.000 1.094 81 S CA -0.463 57.714 58.200 -0.039 0.000 1.070 81 S CB 0.680 63.961 63.200 0.135 0.000 1.019 81 S HN 0.685 nan 8.310 nan 0.000 0.480 82 S N 2.903 118.509 115.700 -0.157 0.000 2.556 82 S HA 0.464 4.933 4.470 -0.000 0.000 0.271 82 S C 0.347 174.906 174.600 -0.069 0.000 1.135 82 S CA -0.713 57.419 58.200 -0.113 0.000 0.858 82 S CB 1.193 64.388 63.200 -0.008 0.000 1.114 82 S HN 0.691 nan 8.310 nan 0.000 0.468 83 K N 1.562 121.925 120.400 -0.061 0.000 2.211 83 K HA 0.046 4.366 4.320 -0.000 0.000 0.203 83 K C 0.402 176.966 176.600 -0.059 0.000 1.050 83 K CA 0.966 57.220 56.287 -0.056 0.000 0.945 83 K CB -0.285 32.188 32.500 -0.046 0.000 0.732 83 K HN 0.628 nan 8.250 nan 0.000 0.451 84 Q N 0.861 120.632 119.800 -0.049 0.000 2.340 84 Q HA 0.107 4.446 4.340 -0.000 0.000 0.249 84 Q C -0.320 175.630 176.000 -0.084 0.000 0.957 84 Q CA 0.093 55.863 55.803 -0.054 0.000 0.882 84 Q CB 0.649 29.368 28.738 -0.032 0.000 1.235 84 Q HN -0.078 nan 8.270 nan 0.000 0.439 85 K N 2.164 122.504 120.400 -0.100 0.000 2.480 85 K HA 0.100 4.419 4.320 -0.000 0.000 0.241 85 K C -0.847 175.650 176.600 -0.172 0.000 1.261 85 K CA -0.188 56.016 56.287 -0.138 0.000 1.193 85 K CB -0.185 32.243 32.500 -0.119 0.000 1.598 85 K HN 0.237 nan 8.250 nan 0.000 0.278 86 L N 3.425 124.536 121.223 -0.187 0.000 2.277 86 L HA 0.352 4.691 4.340 -0.000 0.000 0.284 86 L C -2.662 174.008 176.870 -0.333 0.000 1.028 86 L CA -2.417 52.279 54.840 -0.240 0.000 0.835 86 L CB 0.647 42.560 42.059 -0.243 0.000 1.215 86 L HN 0.124 nan 8.230 nan 0.000 0.425 87 P HA 0.503 nan 4.420 nan 0.000 0.287 87 P C -1.343 175.588 177.300 -0.615 0.000 1.294 87 P CA -0.250 62.259 63.100 -0.985 0.000 0.776 87 P CB 1.472 32.142 31.700 -1.716 0.000 0.889 88 A N 3.968 126.592 122.820 -0.327 0.000 2.594 88 A HA 0.740 5.060 4.320 -0.000 0.000 0.295 88 A C -1.558 176.167 177.584 0.234 0.000 1.071 88 A CA -0.713 51.337 52.037 0.021 0.000 0.685 88 A CB 1.206 20.164 19.000 -0.070 0.000 1.285 88 A HN 0.422 nan 8.150 nan 0.000 0.405 89 L N 2.045 123.414 121.223 0.243 0.000 2.342 89 L HA 0.666 5.005 4.340 -0.000 0.000 0.276 89 L C 0.170 177.133 176.870 0.156 0.000 0.997 89 L CA -0.386 54.596 54.840 0.235 0.000 0.838 89 L CB 1.968 44.163 42.059 0.227 0.000 1.224 89 L HN 0.952 nan 8.230 nan 0.000 0.416 90 T N -1.337 113.321 114.554 0.172 0.000 2.887 90 T HA 0.727 5.076 4.350 -0.000 0.000 0.292 90 T C -0.513 174.317 174.700 0.217 0.000 1.087 90 T CA -0.774 61.425 62.100 0.165 0.000 1.009 90 T CB 2.512 71.478 68.868 0.163 0.000 1.203 90 T HN 0.368 nan 8.240 nan 0.000 0.518 91 T N 0.406 115.106 114.554 0.244 0.000 2.956 91 T HA 0.700 5.050 4.350 -0.000 0.000 0.312 91 T C -1.710 173.242 174.700 0.419 0.000 1.151 91 T CA -0.523 61.769 62.100 0.319 0.000 1.024 91 T CB 0.943 69.975 68.868 0.273 0.000 1.140 91 T HN 1.285 nan 8.240 nan 0.000 0.473 92 H N 0.010 119.251 119.070 0.285 0.000 2.967 92 H HA 0.769 5.325 4.556 -0.001 0.000 0.318 92 H C -1.736 173.688 175.328 0.160 0.000 1.375 92 H CA -0.986 55.177 56.048 0.191 0.000 1.132 92 H CB 0.826 30.662 29.762 0.122 0.000 1.848 92 H HN 0.520 nan 8.280 nan 0.000 0.524 93 V N 1.387 121.342 119.914 0.068 0.000 2.713 93 V HA 0.605 4.725 4.120 -0.000 0.000 0.307 93 V C 0.010 176.135 176.094 0.052 0.000 1.052 93 V CA 0.211 62.490 62.300 -0.035 0.000 0.967 93 V CB 1.742 33.420 31.823 -0.240 0.000 1.019 93 V HN 1.198 nan 8.190 nan 0.000 0.459 94 T N 2.189 116.723 114.554 -0.033 0.000 2.918 94 T HA 0.893 5.242 4.350 -0.000 0.000 0.283 94 T C 0.045 174.749 174.700 0.007 0.000 1.001 94 T CA 0.035 62.079 62.100 -0.093 0.000 1.041 94 T CB 1.383 70.089 68.868 -0.270 0.000 1.028 94 T HN 1.822 nan 8.240 nan 0.000 0.511 95 G N 0.680 109.418 108.800 -0.103 0.000 2.347 95 G HA2 0.369 4.329 3.960 -0.000 0.000 0.303 95 G HA3 0.369 4.329 3.960 -0.000 0.000 0.303 95 G C -2.077 172.593 174.900 -0.383 0.000 1.481 95 G CA -1.255 43.677 45.100 -0.281 0.000 0.914 95 G HN 0.861 nan 8.290 nan 0.000 0.638 96 N N -0.044 118.242 118.700 -0.689 0.000 2.504 96 N HA 0.361 5.101 4.740 -0.000 0.000 0.280 96 N C 0.352 175.542 175.510 -0.533 0.000 1.052 96 N CA -0.836 51.965 53.050 -0.415 0.000 0.887 96 N CB 1.603 39.927 38.487 -0.272 0.000 1.323 96 N HN 0.631 nan 8.380 nan 0.000 0.509 97 W N 1.625 122.907 121.300 -0.030 0.000 2.392 97 W HA 0.034 4.694 4.660 -0.001 0.000 0.279 97 W C 1.562 178.100 176.519 0.032 0.000 1.225 97 W CA 0.479 57.884 57.345 0.101 0.000 1.233 97 W CB 0.277 29.817 29.460 0.133 0.000 1.122 97 W HN 0.568 nan 8.180 nan 0.000 0.561 98 G N -0.862 108.053 108.800 0.191 0.000 3.366 98 G HA2 0.258 4.217 3.960 -0.000 0.000 0.179 98 G HA3 0.258 4.217 3.960 -0.000 0.000 0.179 98 G C -0.798 174.124 174.900 0.037 0.000 1.143 98 G CA -0.795 44.375 45.100 0.117 0.000 0.810 98 G HN -0.291 nan 8.290 nan 0.000 0.697 99 K N 0.980 121.407 120.400 0.045 0.000 2.401 99 K HA 0.508 4.828 4.320 -0.000 0.000 0.278 99 K C 0.348 176.950 176.600 0.004 0.000 1.018 99 K CA -0.014 56.280 56.287 0.011 0.000 0.981 99 K CB 1.387 33.895 32.500 0.014 0.000 0.933 99 K HN 0.498 nan 8.250 nan 0.000 0.477 103 G N -0.265 108.534 108.800 -0.002 0.000 2.629 103 G HA2 0.451 4.411 3.960 -0.000 0.000 0.686 103 G HA3 0.451 4.411 3.960 -0.000 0.000 0.686 103 G C 0.107 174.974 174.900 -0.055 0.000 1.232 103 G CA -0.241 44.859 45.100 0.000 0.000 0.803 103 G HN 1.493 nan 8.290 nan 0.000 0.638 104 G N 0.185 108.962 108.800 -0.040 0.000 2.741 104 G HA2 0.155 4.115 3.960 -0.000 0.000 0.222 104 G HA3 0.155 4.115 3.960 -0.000 0.000 0.222 104 G C -0.081 174.765 174.900 -0.089 0.000 1.364 104 G CA 0.556 45.598 45.100 -0.097 0.000 0.866 104 G HN 1.248 nan 8.290 nan 0.000 0.555 105 K N 0.314 120.638 120.400 -0.127 0.000 2.156 105 K HA 0.428 4.747 4.320 -0.000 0.000 0.250 105 K C -0.590 175.919 176.600 -0.152 0.000 0.955 105 K CA -0.912 55.310 56.287 -0.109 0.000 0.855 105 K CB 1.013 33.459 32.500 -0.090 0.000 1.101 105 K HN 0.519 nan 8.250 nan 0.000 0.434 106 D N 2.351 122.685 120.400 -0.110 0.000 2.443 106 D HA -0.042 4.597 4.640 -0.000 0.000 0.239 106 D C -0.088 176.109 176.300 -0.171 0.000 1.136 106 D CA 0.682 54.613 54.000 -0.115 0.000 0.879 106 D CB 0.376 41.143 40.800 -0.056 0.000 1.195 106 D HN 0.499 nan 8.370 nan 0.000 0.443 107 E N -0.293 119.773 120.200 -0.224 0.000 2.269 107 E HA -0.188 4.162 4.350 -0.000 0.000 0.223 107 E C -0.726 175.618 176.600 -0.426 0.000 1.244 107 E CA 0.463 56.713 56.400 -0.251 0.000 0.713 107 E CB -0.964 28.720 29.700 -0.027 0.000 1.178 107 E HN 0.241 nan 8.360 nan 0.000 0.370 108 S N -0.677 114.524 115.700 -0.832 0.000 2.588 108 S HA 0.828 5.298 4.470 -0.000 0.000 0.275 108 S C -0.836 173.037 174.600 -1.211 0.000 1.130 108 S CA -0.791 56.988 58.200 -0.702 0.000 0.855 108 S CB 1.370 64.380 63.200 -0.317 0.000 1.116 108 S HN 0.237 nan 8.310 nan 0.000 0.472 109 F N 0.764 120.586 119.950 -0.214 0.000 2.581 109 F HA 0.692 5.218 4.527 -0.001 0.000 0.311 109 F C 0.392 176.142 175.800 -0.083 0.000 1.113 109 F CA -0.894 56.952 58.000 -0.256 0.000 0.935 109 F CB 1.345 40.019 39.000 -0.543 0.000 1.232 109 F HN 0.731 nan 8.300 nan 0.000 0.445 110 A N 1.408 124.318 122.820 0.150 0.000 2.327 110 A HA 0.592 4.911 4.320 -0.000 0.000 0.255 110 A C -0.447 177.260 177.584 0.206 0.000 1.099 110 A CA -0.491 51.628 52.037 0.136 0.000 0.801 110 A CB 0.271 19.328 19.000 0.096 0.000 1.062 110 A HN 0.568 nan 8.150 nan 0.000 0.496 111 V N 1.404 121.398 119.914 0.135 0.000 2.455 111 V HA 0.416 4.536 4.120 -0.000 0.000 0.273 111 V C 0.964 177.061 176.094 0.005 0.000 1.045 111 V CA 0.090 62.453 62.300 0.105 0.000 0.976 111 V CB 0.170 32.053 31.823 0.101 0.000 0.993 111 V HN 1.042 nan 8.190 nan 0.000 0.475 112 A N 5.450 128.172 122.820 -0.164 0.000 2.351 112 A HA 0.683 5.002 4.320 -0.000 0.000 0.257 112 A C -0.340 177.153 177.584 -0.152 0.000 1.087 112 A CA -0.231 51.599 52.037 -0.346 0.000 0.798 112 A CB 0.388 18.850 19.000 -0.896 0.000 1.033 112 A HN 0.796 nan 8.150 nan 0.000 0.488 113 I N 3.197 123.697 120.570 -0.116 0.000 2.668 113 I HA 0.403 4.573 4.170 -0.000 0.000 0.276 113 I C -2.158 173.897 176.117 -0.103 0.000 1.139 113 I CA -2.360 58.895 61.300 -0.075 0.000 1.133 113 I CB 1.326 39.265 38.000 -0.101 0.000 1.327 113 I HN 0.313 nan 8.210 nan 0.000 0.520 114 P HA -0.156 nan 4.420 nan 0.000 0.215 114 P C 1.686 179.013 177.300 0.046 0.000 1.153 114 P CA 1.839 64.957 63.100 0.030 0.000 0.853 114 P CB 0.158 31.932 31.700 0.123 0.000 0.788 115 S N -0.461 115.331 115.700 0.153 0.000 2.356 115 S HA -0.063 4.406 4.470 -0.000 0.000 0.223 115 S C 1.373 176.049 174.600 0.127 0.000 1.032 115 S CA 0.802 59.204 58.200 0.337 0.000 1.005 115 S CB -1.489 61.960 63.200 0.415 0.000 0.867 115 S HN 0.198 nan 8.310 nan 0.000 0.449 119 L N 1.709 122.928 121.223 -0.007 0.000 2.131 119 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 119 L C 2.030 178.960 176.870 0.100 0.000 1.092 119 L CA 1.615 56.541 54.840 0.143 0.000 0.759 119 L CB -0.302 41.914 42.059 0.263 0.000 0.903 119 L HN 0.188 nan 8.230 nan 0.000 0.435 120 S N 0.201 115.905 115.700 0.007 0.000 2.356 120 S HA -0.155 4.314 4.470 -0.000 0.000 0.223 120 S C 1.973 176.565 174.600 -0.013 0.000 1.032 120 S CA 1.240 59.456 58.200 0.027 0.000 1.005 120 S CB -0.347 62.873 63.200 0.032 0.000 0.867 120 S HN 0.297 nan 8.310 nan 0.000 0.449 121 L N 0.970 122.135 121.223 -0.097 0.000 2.012 121 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 121 L C 2.343 179.158 176.870 -0.092 0.000 1.073 121 L CA 1.197 55.949 54.840 -0.145 0.000 0.748 121 L CB -0.681 41.194 42.059 -0.308 0.000 0.891 121 L HN 0.292 nan 8.230 nan 0.000 0.431 122 L N -0.492 120.688 121.223 -0.071 0.000 2.017 122 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 122 L C 1.664 178.498 176.870 -0.061 0.000 1.073 122 L CA 0.782 55.592 54.840 -0.049 0.000 0.745 122 L CB -0.358 41.697 42.059 -0.007 0.000 0.894 122 L HN 0.142 nan 8.230 nan 0.000 0.432 126 E N 1.554 121.721 120.200 -0.057 0.000 2.077 126 E HA -0.045 4.305 4.350 -0.000 0.000 0.193 126 E C 1.393 177.958 176.600 -0.059 0.000 0.989 126 E CA 1.199 57.561 56.400 -0.063 0.000 0.800 126 E CB -0.091 29.554 29.700 -0.092 0.000 0.746 126 E HN 0.470 nan 8.360 nan 0.000 0.452 127 L N 0.913 122.100 121.223 -0.060 0.000 2.492 127 L HA 0.024 4.363 4.340 -0.000 0.000 0.223 127 L C 0.994 177.826 176.870 -0.063 0.000 1.132 127 L CA -0.249 54.558 54.840 -0.055 0.000 0.850 127 L CB -0.253 41.780 42.059 -0.043 0.000 0.966 127 L HN 0.037 nan 8.230 nan 0.000 0.454 128 N N 1.740 120.404 118.700 -0.060 0.000 2.400 128 N HA -0.056 4.684 4.740 -0.000 0.000 0.267 128 N C 0.123 175.579 175.510 -0.090 0.000 1.208 128 N CA 0.015 53.017 53.050 -0.080 0.000 0.951 128 N CB 0.370 38.835 38.487 -0.037 0.000 1.227 128 N HN 0.144 nan 8.380 nan 0.000 0.488 129 D N 2.779 123.102 120.400 -0.128 0.000 2.463 129 D HA 0.030 4.670 4.640 -0.000 0.000 0.224 129 D C 0.930 177.129 176.300 -0.167 0.000 1.174 129 D CA 0.001 53.931 54.000 -0.116 0.000 0.829 129 D CB -0.200 40.543 40.800 -0.095 0.000 0.993 129 D HN 0.466 nan 8.370 nan 0.000 0.497 130 L N -0.437 120.625 121.223 -0.269 0.000 2.590 130 L HA 0.329 4.669 4.340 -0.000 0.000 0.227 130 L C 1.603 178.385 176.870 -0.146 0.000 1.099 130 L CA 0.392 54.976 54.840 -0.426 0.000 0.872 130 L CB 0.152 41.499 42.059 -1.185 0.000 1.088 130 L HN 0.261 nan 8.230 nan 0.000 0.479 131 G N -0.817 107.975 108.800 -0.014 0.000 2.153 131 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.252 131 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.252 131 G C -0.199 174.882 174.900 0.302 0.000 0.994 131 G CA -0.203 44.972 45.100 0.125 0.000 0.698 131 G HN 0.138 nan 8.290 nan 0.000 0.521 132 W N 0.310 121.602 121.300 -0.013 0.000 2.253 132 W HA 0.650 5.310 4.660 -0.000 0.000 0.348 132 W C 0.877 177.380 176.519 -0.027 0.000 1.229 132 W CA -0.635 56.700 57.345 -0.017 0.000 1.335 132 W CB 0.082 29.541 29.460 -0.002 0.000 1.165 132 W HN 0.014 nan 8.180 nan 0.000 0.631 133 T N 2.101 116.749 114.554 0.157 0.000 2.794 133 T HA 0.322 4.672 4.350 -0.000 0.000 0.296 133 T C -0.291 174.453 174.700 0.074 0.000 0.949 133 T CA -0.356 61.776 62.100 0.055 0.000 1.101 133 T CB 0.403 69.240 68.868 -0.053 0.000 0.905 133 T HN 0.053 nan 8.240 nan 0.000 0.516 134 V N 4.743 124.687 119.914 0.050 0.000 2.350 134 V HA 0.580 4.700 4.120 -0.000 0.000 0.276 134 V C 0.374 176.458 176.094 -0.016 0.000 1.028 134 V CA -0.648 61.670 62.300 0.030 0.000 0.860 134 V CB 0.255 32.087 31.823 0.013 0.000 0.990 134 V HN 1.225 nan 8.190 nan 0.000 0.453 135 C N 3.156 122.449 119.300 -0.013 0.000 3.311 135 C HA 0.693 5.153 4.460 -0.000 0.000 0.325 135 C C -0.727 174.260 174.990 -0.006 0.000 1.352 135 C CA -1.312 57.689 59.018 -0.030 0.000 1.308 135 C CB 0.791 28.567 27.740 0.059 0.000 1.619 135 C HN 0.630 nan 8.230 nan 0.000 0.469 136 Y N 1.290 121.605 120.300 0.025 0.000 2.385 136 Y HA 0.433 4.983 4.550 -0.000 0.000 0.346 136 Y C 1.121 177.016 175.900 -0.007 0.000 1.270 136 Y CA 0.666 58.776 58.100 0.018 0.000 1.472 136 Y CB 0.473 38.898 38.460 -0.058 0.000 1.354 136 Y HN 0.683 nan 8.280 nan 0.000 0.611 137 E N 0.177 120.473 120.200 0.160 0.000 2.235 137 E HA 0.637 4.986 4.350 -0.000 0.000 0.265 137 E C -0.740 175.731 176.600 -0.215 0.000 0.940 137 E CA -1.240 55.018 56.400 -0.237 0.000 0.819 137 E CB 1.480 30.925 29.700 -0.426 0.000 1.206 137 E HN 0.716 nan 8.360 nan 0.000 0.409 138 A N 1.151 123.681 122.820 -0.483 0.000 2.536 138 A HA 0.041 4.361 4.320 -0.000 0.000 0.234 138 A C 0.173 177.829 177.584 0.119 0.000 1.076 138 A CA 0.085 52.017 52.037 -0.175 0.000 0.769 138 A CB -0.140 18.738 19.000 -0.204 0.000 1.020 138 A HN 0.545 nan 8.150 nan 0.000 0.508 139 T N 3.874 118.616 114.554 0.313 0.000 2.831 139 T HA 0.404 4.754 4.350 -0.000 0.000 0.291 139 T C 0.098 175.017 174.700 0.365 0.000 0.981 139 T CA 1.191 63.508 62.100 0.361 0.000 1.174 139 T CB -0.639 68.465 68.868 0.394 0.000 0.929 139 T HN 0.896 nan 8.240 nan 0.000 0.532 140 H N 1.820 120.932 119.070 0.070 0.000 3.037 140 H HA 0.368 4.924 4.556 -0.001 0.000 0.336 140 H C -0.302 175.058 175.328 0.052 0.000 1.323 140 H CA -0.728 55.356 56.048 0.059 0.000 1.159 140 H CB 0.729 30.533 29.762 0.069 0.000 1.882 140 H HN 0.911 nan 8.280 nan 0.000 0.535 141 H N -0.965 118.028 119.070 -0.128 0.000 4.187 141 H HA -0.123 4.433 4.556 -0.000 0.000 0.212 141 H C 0.243 175.401 175.328 -0.283 0.000 0.768 141 H CA 0.301 56.214 56.048 -0.225 0.000 1.046 141 H CB -0.697 28.803 29.762 -0.437 0.000 1.414 141 H HN 1.043 nan 8.280 nan 0.000 0.310 142 G N 0.436 109.114 108.800 -0.203 0.000 2.557 142 G HA2 0.581 4.540 3.960 -0.000 0.000 0.302 142 G HA3 0.581 4.540 3.960 -0.000 0.000 0.302 142 G C -2.670 172.031 174.900 -0.332 0.000 1.311 142 G CA -0.791 44.167 45.100 -0.237 0.000 1.030 142 G HN 0.380 nan 8.290 nan 0.000 0.509 143 P HA 0.213 nan 4.420 nan 0.000 0.278 143 P C 0.458 177.679 177.300 -0.131 0.000 1.258 143 P CA -0.016 63.000 63.100 -0.140 0.000 0.811 143 P CB 1.520 33.191 31.700 -0.049 0.000 1.063 144 T N -4.095 110.376 114.554 -0.139 0.000 2.969 144 T HA 0.123 4.473 4.350 -0.000 0.000 0.250 144 T C 0.470 175.103 174.700 -0.111 0.000 1.021 144 T CA 0.103 62.126 62.100 -0.128 0.000 1.003 144 T CB -0.233 68.521 68.868 -0.190 0.000 1.040 144 T HN 0.188 nan 8.240 nan 0.000 0.492 145 E N 2.232 122.312 120.200 -0.201 0.000 2.028 145 E HA 0.457 4.807 4.350 -0.000 0.000 0.275 145 E C -0.787 175.721 176.600 -0.153 0.000 1.171 145 E CA -0.029 56.214 56.400 -0.262 0.000 1.186 145 E CB 0.155 29.434 29.700 -0.701 0.000 1.256 145 E HN 0.606 nan 8.360 nan 0.000 0.474 146 L N 1.352 122.564 121.223 -0.019 0.000 2.436 146 L HA 0.276 4.615 4.340 -0.000 0.000 0.268 146 L C 0.995 177.905 176.870 0.067 0.000 0.974 146 L CA -0.564 54.303 54.840 0.045 0.000 0.826 146 L CB 2.180 44.288 42.059 0.082 0.000 1.291 146 L HN -0.002 nan 8.230 nan 0.000 0.406 147 E N 1.206 121.451 120.200 0.076 0.000 2.276 147 E HA 0.036 4.385 4.350 -0.000 0.000 0.193 147 E C 0.577 177.223 176.600 0.076 0.000 0.983 147 E CA 0.534 56.983 56.400 0.080 0.000 0.861 147 E CB 0.457 30.207 29.700 0.083 0.000 0.817 147 E HN 0.457 nan 8.360 nan 0.000 0.485 148 V N 0.534 120.486 119.914 0.063 0.000 2.775 148 V HA 0.325 4.444 4.120 -0.000 0.000 0.299 148 V C -2.505 173.628 176.094 0.066 0.000 1.062 148 V CA -2.252 60.083 62.300 0.058 0.000 1.063 148 V CB 0.509 32.350 31.823 0.030 0.000 0.994 148 V HN -0.176 nan 8.190 nan 0.000 0.483 149 P HA 0.343 nan 4.420 nan 0.000 0.271 149 P C -0.448 176.898 177.300 0.077 0.000 1.216 149 P CA 0.239 63.380 63.100 0.070 0.000 0.776 149 P CB 0.840 32.579 31.700 0.065 0.000 0.881 150 S N 1.421 117.196 115.700 0.125 0.000 2.596 150 S HA 0.880 5.349 4.470 -0.000 0.000 0.270 150 S C -1.323 173.472 174.600 0.324 0.000 1.155 150 S CA -0.786 57.530 58.200 0.193 0.000 0.827 150 S CB 1.246 64.607 63.200 0.267 0.000 1.130 150 S HN 0.376 nan 8.310 nan 0.000 0.467 151 F N -1.495 118.497 119.950 0.071 0.000 2.654 151 F HA 0.813 5.340 4.527 -0.001 0.000 0.308 151 F C -1.863 174.015 175.800 0.130 0.000 1.108 151 F CA -1.918 56.121 58.000 0.066 0.000 0.957 151 F CB 0.468 39.451 39.000 -0.028 0.000 1.309 151 F HN 0.580 nan 8.300 nan 0.000 0.446 152 F N 2.921 122.776 119.950 -0.160 0.000 2.385 152 F HA 0.641 5.167 4.527 -0.001 0.000 0.336 152 F C -0.098 175.654 175.800 -0.080 0.000 1.100 152 F CA -0.778 57.072 58.000 -0.250 0.000 1.116 152 F CB 1.657 40.332 39.000 -0.541 0.000 1.166 152 F HN 0.626 nan 8.300 nan 0.000 0.511 153 I N 3.528 124.098 120.570 -0.000 0.000 2.499 153 I HA 0.382 4.552 4.170 -0.000 0.000 0.288 153 I C -1.393 174.802 176.117 0.129 0.000 1.048 153 I CA -0.109 61.268 61.300 0.128 0.000 1.062 153 I CB 1.308 39.380 38.000 0.121 0.000 1.238 153 I HN 0.660 nan 8.210 nan 0.000 0.426 154 E N 6.997 127.321 120.200 0.206 0.000 2.367 154 E HA 0.530 4.879 4.350 -0.000 0.000 0.273 154 E C -1.360 175.391 176.600 0.252 0.000 0.903 154 E CA -0.853 55.687 56.400 0.233 0.000 0.764 154 E CB 3.155 33.051 29.700 0.327 0.000 1.252 154 E HN 0.461 nan 8.360 nan 0.000 0.446 155 I N 1.444 122.181 120.570 0.278 0.000 2.354 155 I HA 0.465 4.635 4.170 -0.000 0.000 0.292 155 I C 0.319 176.718 176.117 0.470 0.000 0.989 155 I CA -0.440 61.087 61.300 0.378 0.000 1.188 155 I CB 1.671 39.931 38.000 0.434 0.000 1.342 155 I HN 0.496 nan 8.210 nan 0.000 0.457 156 G N 2.595 111.617 108.800 0.369 0.000 2.473 156 G HA2 0.531 4.491 3.960 -0.000 0.000 0.321 156 G HA3 0.531 4.491 3.960 -0.000 0.000 0.321 156 G C -0.211 174.703 174.900 0.022 0.000 1.200 156 G CA -0.331 45.005 45.100 0.394 0.000 0.963 156 G HN 0.534 nan 8.290 nan 0.000 0.483 157 S N -0.901 114.751 115.700 -0.080 0.000 2.847 157 S HA 0.352 4.822 4.470 -0.000 0.000 0.254 157 S C 0.486 175.000 174.600 -0.145 0.000 1.039 157 S CA 0.174 58.423 58.200 0.081 0.000 1.113 157 S CB 0.292 63.515 63.200 0.039 0.000 1.092 157 S HN 1.143 nan 8.310 nan 0.000 0.620 158 S N 0.050 115.353 115.700 -0.662 0.000 2.638 158 S HA 0.515 4.984 4.470 -0.000 0.000 0.274 158 S C 0.401 173.844 174.600 -1.928 0.000 1.157 158 S CA -0.649 56.855 58.200 -1.160 0.000 0.826 158 S CB 1.485 64.332 63.200 -0.588 0.000 1.139 158 S HN 0.077 nan 8.310 nan 0.000 0.474 159 E N 0.681 119.903 120.200 -1.630 0.000 2.097 159 E HA -0.249 4.101 4.350 -0.000 0.000 0.196 159 E C 1.496 177.868 176.600 -0.380 0.000 1.000 159 E CA 1.941 57.848 56.400 -0.821 0.000 0.804 159 E CB -0.250 29.279 29.700 -0.285 0.000 0.740 159 E HN 0.762 nan 8.360 nan 0.000 0.454 160 E N -0.316 119.679 120.200 -0.341 0.000 2.118 160 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 160 E C 1.946 178.512 176.600 -0.057 0.000 0.992 160 E CA 1.532 57.844 56.400 -0.146 0.000 0.804 160 E CB 0.054 29.674 29.700 -0.133 0.000 0.741 160 E HN 0.292 nan 8.360 nan 0.000 0.458 161 E N -0.533 119.564 120.200 -0.172 0.000 2.086 161 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 161 E C 1.639 178.401 176.600 0.271 0.000 0.975 161 E CA 0.628 57.057 56.400 0.047 0.000 0.813 161 E CB -0.194 29.342 29.700 -0.272 0.000 0.768 161 E HN 0.334 nan 8.360 nan 0.000 0.457 162 W N 1.123 122.493 121.300 0.116 0.000 2.325 162 W HA -0.100 4.560 4.660 -0.001 0.000 0.299 162 W C 1.904 178.493 176.519 0.118 0.000 1.215 162 W CA 0.801 58.218 57.345 0.118 0.000 1.244 162 W CB -0.955 28.554 29.460 0.082 0.000 1.140 162 W HN 0.175 nan 8.180 nan 0.000 0.523 163 I N -1.429 119.321 120.570 0.301 0.000 3.875 163 I HA 0.179 4.348 4.170 -0.000 0.000 0.329 163 I C 0.641 176.855 176.117 0.162 0.000 1.295 163 I CA -0.130 61.292 61.300 0.204 0.000 1.129 163 I CB -0.620 37.474 38.000 0.156 0.000 1.008 163 I HN -0.271 nan 8.210 nan 0.000 0.413 164 N N 3.002 121.824 118.700 0.204 0.000 2.452 164 N HA -0.116 4.623 4.740 -0.000 0.000 0.266 164 N C 0.557 176.128 175.510 0.101 0.000 1.209 164 N CA 0.689 53.839 53.050 0.166 0.000 0.929 164 N CB 1.098 39.749 38.487 0.274 0.000 1.063 164 N HN 0.381 nan 8.380 nan 0.000 0.472 165 D N 3.154 123.590 120.400 0.059 0.000 2.117 165 D HA -0.191 4.449 4.640 -0.000 0.000 0.197 165 D C 1.792 178.100 176.300 0.014 0.000 0.987 165 D CA 1.270 55.294 54.000 0.040 0.000 0.829 165 D CB 0.256 41.072 40.800 0.027 0.000 0.961 165 D HN 0.520 nan 8.370 nan 0.000 0.460 166 R N 0.454 120.935 120.500 -0.031 0.000 2.081 166 R HA 0.043 4.383 4.340 -0.000 0.000 0.235 166 R C 1.974 178.217 176.300 -0.096 0.000 1.131 166 R CA 1.761 57.813 56.100 -0.079 0.000 0.960 166 R CB -0.975 29.238 30.300 -0.146 0.000 0.856 166 R HN 0.199 nan 8.270 nan 0.000 0.436 167 A N -0.359 122.390 122.820 -0.118 0.000 1.902 167 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 167 A C 2.395 180.013 177.584 0.057 0.000 1.181 167 A CA 1.681 53.684 52.037 -0.056 0.000 0.623 167 A CB -1.409 17.653 19.000 0.104 0.000 0.818 167 A HN 0.529 nan 8.150 nan 0.000 0.443 168 G N -0.411 108.435 108.800 0.077 0.000 2.440 168 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.218 168 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.218 168 G C 1.475 176.418 174.900 0.072 0.000 1.154 168 G CA 1.420 46.569 45.100 0.081 0.000 0.767 168 G HN 0.587 nan 8.290 nan 0.000 0.552 169 E N 0.606 120.846 120.200 0.067 0.000 2.072 169 E HA -0.026 4.324 4.350 -0.000 0.000 0.191 169 E C 2.416 179.076 176.600 0.100 0.000 0.985 169 E CA 0.641 57.103 56.400 0.103 0.000 0.801 169 E CB -0.377 29.368 29.700 0.075 0.000 0.750 169 E HN 0.503 nan 8.360 nan 0.000 0.452 170 I N 0.449 121.045 120.570 0.043 0.000 2.163 170 I HA -0.267 3.903 4.170 -0.000 0.000 0.243 170 I C 1.952 178.103 176.117 0.056 0.000 1.085 170 I CA 0.743 62.064 61.300 0.034 0.000 1.347 170 I CB -0.288 37.702 38.000 -0.015 0.000 1.044 170 I HN 0.215 nan 8.210 nan 0.000 0.408 171 I N 0.918 121.523 120.570 0.060 0.000 2.252 171 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 171 I C 2.862 178.987 176.117 0.013 0.000 1.102 171 I CA 1.595 62.929 61.300 0.056 0.000 1.385 171 I CB -1.629 36.413 38.000 0.069 0.000 1.064 171 I HN 0.182 nan 8.210 nan 0.000 0.414 172 A N 0.707 123.526 122.820 -0.001 0.000 1.883 172 A HA -0.222 4.097 4.320 -0.000 0.000 0.217 172 A C 2.271 179.705 177.584 -0.250 0.000 1.186 172 A CA 1.709 53.672 52.037 -0.124 0.000 0.624 172 A CB -0.678 18.317 19.000 -0.008 0.000 0.822 172 A HN 0.472 nan 8.150 nan 0.000 0.444 173 E N -1.017 119.198 120.200 0.025 0.000 2.077 173 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 173 E C 2.116 178.769 176.600 0.089 0.000 0.989 173 E CA 1.556 58.052 56.400 0.161 0.000 0.800 173 E CB -0.292 29.567 29.700 0.265 0.000 0.746 173 E HN 0.618 nan 8.360 nan 0.000 0.452 174 T N 1.419 116.017 114.554 0.074 0.000 2.708 174 T HA -0.127 4.222 4.350 -0.000 0.000 0.266 174 T C 1.994 176.780 174.700 0.143 0.000 1.037 174 T CA 0.906 63.077 62.100 0.118 0.000 1.146 174 T CB -0.201 68.726 68.868 0.099 0.000 0.865 174 T HN 0.105 nan 8.240 nan 0.000 0.435 175 I N 0.873 121.480 120.570 0.062 0.000 2.163 175 I HA -0.177 3.992 4.170 -0.000 0.000 0.243 175 I C 2.293 178.435 176.117 0.043 0.000 1.085 175 I CA 1.054 62.391 61.300 0.061 0.000 1.347 175 I CB -0.404 37.573 38.000 -0.039 0.000 1.044 175 I HN 0.199 nan 8.210 nan 0.000 0.408 176 I N 0.131 120.667 120.570 -0.056 0.000 2.142 176 I HA -0.335 3.835 4.170 -0.000 0.000 0.240 176 I C 2.625 178.790 176.117 0.080 0.000 1.078 176 I CA 1.919 63.194 61.300 -0.041 0.000 1.343 176 I CB -1.303 36.560 38.000 -0.228 0.000 1.046 176 I HN 0.279 nan 8.210 nan 0.000 0.405 177 Y N 1.630 121.950 120.300 0.033 0.000 2.128 177 Y HA -0.239 4.310 4.550 -0.000 0.000 0.284 177 Y C 2.586 178.533 175.900 0.079 0.000 1.154 177 Y CA 1.829 59.968 58.100 0.064 0.000 1.149 177 Y CB -0.435 38.066 38.460 0.068 0.000 0.976 177 Y HN -0.109 nan 8.280 nan 0.000 0.505 178 V N 0.575 120.557 119.914 0.114 0.000 2.307 178 V HA -0.322 3.798 4.120 -0.000 0.000 0.245 178 V C 2.463 178.606 176.094 0.082 0.000 1.045 178 V CA 2.085 64.417 62.300 0.052 0.000 1.024 178 V CB -0.755 31.131 31.823 0.105 0.000 0.651 178 V HN 0.466 nan 8.190 nan 0.000 0.449 179 L N -0.204 121.085 121.223 0.110 0.000 2.131 179 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 179 L C 2.126 179.075 176.870 0.131 0.000 1.092 179 L CA 1.390 56.343 54.840 0.188 0.000 0.759 179 L CB -0.667 41.460 42.059 0.113 0.000 0.903 179 L HN 0.351 nan 8.230 nan 0.000 0.435 180 D N -0.558 119.837 120.400 -0.007 0.000 2.317 180 D HA -0.071 4.569 4.640 -0.000 0.000 0.211 180 D C 1.582 177.783 176.300 -0.165 0.000 0.966 180 D CA 0.769 54.721 54.000 -0.080 0.000 0.876 180 D CB 0.101 40.854 40.800 -0.077 0.000 0.927 180 D HN 0.342 nan 8.370 nan 0.000 0.519 181 N N -0.728 117.839 118.700 -0.222 0.000 2.168 181 N HA -0.039 4.701 4.740 -0.000 0.000 0.216 181 N C 1.426 176.827 175.510 -0.182 0.000 1.259 181 N CA -0.029 52.849 53.050 -0.286 0.000 0.902 181 N CB 0.589 38.732 38.487 -0.573 0.000 1.079 181 N HN 0.267 nan 8.380 nan 0.000 0.507 182 Y N 1.744 121.938 120.300 -0.177 0.000 2.352 182 Y HA 0.121 4.671 4.550 -0.001 0.000 0.292 182 Y C 1.771 177.599 175.900 -0.120 0.000 1.136 182 Y CA 0.997 59.030 58.100 -0.111 0.000 1.227 182 Y CB -0.484 37.924 38.460 -0.086 0.000 0.991 182 Y HN -0.095 nan 8.280 nan 0.000 0.545 183 E N 0.888 120.563 120.200 -0.874 0.000 2.072 183 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 183 E C 1.944 178.322 176.600 -0.370 0.000 0.985 183 E CA 1.525 57.495 56.400 -0.718 0.000 0.801 183 E CB -0.074 29.217 29.700 -0.682 0.000 0.750 183 E HN 0.534 nan 8.360 nan 0.000 0.452 184 K N -0.350 119.870 120.400 -0.299 0.000 2.242 184 K HA 0.047 4.367 4.320 -0.000 0.000 0.200 184 K C 1.978 178.439 176.600 -0.231 0.000 1.050 184 K CA 0.691 56.846 56.287 -0.220 0.000 0.981 184 K CB 0.339 32.734 32.500 -0.174 0.000 0.795 184 K HN 0.086 nan 8.250 nan 0.000 0.477 185 G N 1.936 110.591 108.800 -0.241 0.000 2.848 185 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.208 185 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.208 185 G C 1.192 175.720 174.900 -0.619 0.000 1.152 185 G CA -0.115 44.821 45.100 -0.273 0.000 0.789 185 G HN 0.279 nan 8.290 nan 0.000 0.531 186 R N 0.269 120.401 120.500 -0.615 0.000 2.317 186 R HA 0.122 4.462 4.340 -0.000 0.000 0.208 186 R C 2.061 177.953 176.300 -0.679 0.000 0.914 186 R CA 0.978 56.509 56.100 -0.948 0.000 1.060 186 R CB -0.293 29.840 30.300 -0.279 0.000 1.015 186 R HN 0.234 nan 8.270 nan 0.000 0.498 187 S N 1.226 116.657 115.700 -0.448 0.000 2.442 187 S HA -0.169 4.300 4.470 -0.000 0.000 0.236 187 S C 1.759 176.247 174.600 -0.187 0.000 1.007 187 S CA 1.139 59.193 58.200 -0.244 0.000 0.965 187 S CB -0.047 63.049 63.200 -0.173 0.000 0.773 187 S HN 0.488 nan 8.310 nan 0.000 0.504 188 K N -0.544 119.709 120.400 -0.244 0.000 2.374 188 K HA 0.249 4.569 4.320 -0.000 0.000 0.196 188 K C -0.737 175.948 176.600 0.143 0.000 1.023 188 K CA -0.400 55.860 56.287 -0.046 0.000 1.103 188 K CB 0.100 32.598 32.500 -0.003 0.000 0.848 188 K HN 0.220 nan 8.250 nan 0.000 0.528 189 F N 2.020 121.962 119.950 -0.014 0.000 2.418 189 F HA 0.261 4.788 4.527 -0.001 0.000 0.341 189 F C 0.445 176.222 175.800 -0.038 0.000 1.120 189 F CA -0.976 57.010 58.000 -0.023 0.000 1.232 189 F CB 0.684 39.676 39.000 -0.012 0.000 1.175 189 F HN -0.224 nan 8.300 nan 0.000 0.569 190 K N 2.299 122.776 120.400 0.128 0.000 2.367 190 K HA 0.510 4.829 4.320 -0.000 0.000 0.263 190 K C -1.454 175.109 176.600 -0.061 0.000 1.000 190 K CA -0.436 55.858 56.287 0.013 0.000 0.891 190 K CB 1.151 33.634 32.500 -0.030 0.000 1.117 190 K HN 0.442 nan 8.250 nan 0.000 0.443 191 V N 3.393 123.289 119.914 -0.029 0.000 2.488 191 V HA 0.434 4.554 4.120 -0.000 0.000 0.277 191 V C 0.042 176.062 176.094 -0.123 0.000 1.046 191 V CA -0.267 62.012 62.300 -0.036 0.000 0.986 191 V CB 0.919 32.768 31.823 0.043 0.000 0.989 191 V HN 0.895 nan 8.190 nan 0.000 0.475 192 A N 5.129 127.857 122.820 -0.152 0.000 2.449 192 A HA 0.801 5.120 4.320 -0.000 0.000 0.302 192 A C -1.052 176.633 177.584 0.168 0.000 1.048 192 A CA -0.704 51.248 52.037 -0.143 0.000 0.708 192 A CB 1.505 20.266 19.000 -0.399 0.000 1.274 192 A HN 0.815 nan 8.150 nan 0.000 0.410 193 L N 2.013 123.354 121.223 0.198 0.000 2.331 193 L HA 0.654 4.994 4.340 -0.000 0.000 0.278 193 L C 0.551 177.697 176.870 0.460 0.000 1.106 193 L CA 0.490 55.594 54.840 0.441 0.000 0.824 193 L CB 0.978 43.214 42.059 0.295 0.000 1.142 193 L HN 0.773 nan 8.230 nan 0.000 0.443 194 G N 6.096 115.196 108.800 0.501 0.000 2.388 194 G HA2 0.661 4.621 3.960 -0.000 0.000 0.330 194 G HA3 0.661 4.621 3.960 -0.000 0.000 0.330 194 G C -1.037 173.963 174.900 0.167 0.000 1.142 194 G CA -0.517 44.824 45.100 0.401 0.000 0.908 194 G HN 0.644 nan 8.290 nan 0.000 0.473 195 I N 1.176 121.832 120.570 0.142 0.000 2.534 195 I HA 0.662 4.832 4.170 -0.000 0.000 0.288 195 I C 0.363 176.443 176.117 -0.062 0.000 1.077 195 I CA -0.325 60.955 61.300 -0.034 0.000 1.051 195 I CB 2.097 40.069 38.000 -0.046 0.000 1.234 195 I HN 1.037 nan 8.210 nan 0.000 0.425 196 G N 3.462 112.181 108.800 -0.136 0.000 2.570 196 G HA2 0.442 4.402 3.960 -0.000 0.000 0.686 196 G HA3 0.442 4.402 3.960 -0.000 0.000 0.686 196 G C -0.258 174.591 174.900 -0.084 0.000 1.257 196 G CA -0.182 44.844 45.100 -0.122 0.000 0.846 196 G HN 1.576 nan 8.290 nan 0.000 0.627 197 G N -1.097 107.665 108.800 -0.064 0.000 2.796 197 G HA2 0.523 4.482 3.960 -0.000 0.000 0.571 197 G HA3 0.523 4.482 3.960 -0.000 0.000 0.571 197 G C 1.092 175.977 174.900 -0.023 0.000 1.370 197 G CA 0.736 45.822 45.100 -0.023 0.000 0.856 197 G HN 2.509 nan 8.290 nan 0.000 0.538 198 G N -2.197 106.626 108.800 0.039 0.000 2.508 198 G HA2 0.475 4.435 3.960 -0.000 0.000 0.278 198 G HA3 0.475 4.435 3.960 -0.000 0.000 0.278 198 G C 0.870 175.816 174.900 0.077 0.000 1.389 198 G CA 0.967 46.134 45.100 0.112 0.000 1.050 198 G HN 1.436 nan 8.290 nan 0.000 0.522 199 H N -1.519 117.551 119.070 -0.000 0.000 2.421 199 H HA -0.051 4.504 4.556 -0.001 0.000 0.298 199 H C 1.296 176.319 175.328 -0.509 0.000 1.087 199 H CA 1.616 57.515 56.048 -0.248 0.000 1.330 199 H CB -0.041 29.380 29.762 -0.568 0.000 1.388 199 H HN 0.417 nan 8.280 nan 0.000 0.526 200 Y N -0.506 119.802 120.300 0.014 0.000 2.493 200 Y HA 0.416 4.966 4.550 -0.000 0.000 0.275 200 Y C 1.208 177.092 175.900 -0.028 0.000 1.183 200 Y CA 0.144 58.222 58.100 -0.037 0.000 1.258 200 Y CB -0.345 38.120 38.460 0.008 0.000 1.108 200 Y HN 0.304 nan 8.280 nan 0.000 0.521 201 A N 1.066 123.894 122.820 0.012 0.000 2.415 201 A HA -0.224 4.095 4.320 -0.000 0.000 0.292 201 A C -1.440 176.153 177.584 0.016 0.000 1.452 201 A CA 0.572 52.590 52.037 -0.032 0.000 0.750 201 A CB -1.212 17.726 19.000 -0.104 0.000 1.099 201 A HN 0.362 nan 8.150 nan 0.000 0.391 202 P HA -0.180 nan 4.420 nan 0.000 0.216 202 P C 1.361 178.680 177.300 0.031 0.000 1.153 202 P CA 1.574 64.704 63.100 0.051 0.000 0.848 202 P CB 0.030 31.767 31.700 0.062 0.000 0.787 203 K N -0.347 120.075 120.400 0.037 0.000 2.103 203 K HA -0.109 4.211 4.320 -0.000 0.000 0.204 203 K C 2.424 178.999 176.600 -0.042 0.000 1.052 203 K CA 1.266 57.596 56.287 0.071 0.000 0.945 203 K CB -0.285 32.331 32.500 0.193 0.000 0.722 203 K HN 0.076 nan 8.250 nan 0.000 0.443 204 Q N 0.220 119.878 119.800 -0.236 0.000 2.084 204 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 204 Q C 2.092 178.011 176.000 -0.135 0.000 0.978 204 Q CA 1.968 57.338 55.803 -0.722 0.000 0.844 204 Q CB -0.490 27.476 28.738 -1.287 0.000 0.898 204 Q HN 0.224 nan 8.270 nan 0.000 0.426 205 T N 0.629 115.208 114.554 0.042 0.000 2.674 205 T HA -0.197 4.153 4.350 -0.000 0.000 0.265 205 T C 1.653 176.355 174.700 0.004 0.000 1.039 205 T CA 1.520 63.641 62.100 0.035 0.000 1.150 205 T CB -0.223 68.645 68.868 -0.000 0.000 0.864 205 T HN 0.269 nan 8.240 nan 0.000 0.427 206 K N 0.604 121.012 120.400 0.014 0.000 2.044 206 K HA -0.164 4.156 4.320 -0.000 0.000 0.210 206 K C 2.501 179.123 176.600 0.037 0.000 1.049 206 K CA 1.128 57.428 56.287 0.022 0.000 0.927 206 K CB 0.027 32.549 32.500 0.036 0.000 0.713 206 K HN 0.037 nan 8.250 nan 0.000 0.443 207 R N 0.055 120.590 120.500 0.059 0.000 2.081 207 R HA -0.078 4.261 4.340 -0.000 0.000 0.235 207 R C 2.256 178.609 176.300 0.087 0.000 1.131 207 R CA 1.383 57.530 56.100 0.078 0.000 0.960 207 R CB -0.898 29.446 30.300 0.072 0.000 0.856 207 R HN 0.344 nan 8.270 nan 0.000 0.436 208 A N 0.845 123.761 122.820 0.161 0.000 1.969 208 A HA -0.048 4.272 4.320 -0.000 0.000 0.218 208 A C 2.325 179.885 177.584 -0.040 0.000 1.169 208 A CA 0.937 53.028 52.037 0.089 0.000 0.635 208 A CB -0.389 18.721 19.000 0.183 0.000 0.810 208 A HN 0.187 nan 8.150 nan 0.000 0.445 209 L N -1.309 119.892 121.223 -0.036 0.000 2.179 209 L HA -0.061 4.278 4.340 -0.000 0.000 0.208 209 L C 2.245 179.102 176.870 -0.022 0.000 1.096 209 L CA 1.174 55.986 54.840 -0.047 0.000 0.779 209 L CB -0.227 41.805 42.059 -0.045 0.000 0.922 209 L HN 0.449 nan 8.230 nan 0.000 0.443 210 E N -0.925 119.272 120.200 -0.004 0.000 2.413 210 E HA 0.143 4.493 4.350 -0.000 0.000 0.203 210 E C 0.954 177.561 176.600 0.012 0.000 0.957 210 E CA 0.285 56.689 56.400 0.007 0.000 0.950 210 E CB 0.684 30.394 29.700 0.017 0.000 0.957 210 E HN 0.410 nan 8.360 nan 0.000 0.497 211 G N 0.127 108.931 108.800 0.006 0.000 3.247 211 G HA2 0.115 4.075 3.960 -0.000 0.000 0.226 211 G HA3 0.115 4.075 3.960 -0.000 0.000 0.226 211 G C -0.393 174.503 174.900 -0.008 0.000 1.220 211 G CA -0.325 44.781 45.100 0.009 0.000 0.875 211 G HN -0.143 nan 8.290 nan 0.000 0.606 212 D N -0.229 120.169 120.400 -0.003 0.000 2.367 212 D HA 0.130 4.770 4.640 -0.000 0.000 0.207 212 D C 0.997 177.247 176.300 -0.083 0.000 1.034 212 D CA -0.005 54.003 54.000 0.013 0.000 0.861 212 D CB 0.367 41.211 40.800 0.073 0.000 0.943 212 D HN 0.059 nan 8.370 nan 0.000 0.515 213 L N 1.220 122.352 121.223 -0.150 0.000 2.499 213 L HA 0.185 4.525 4.340 -0.000 0.000 0.273 213 L C 0.400 177.046 176.870 -0.372 0.000 1.195 213 L CA -0.137 54.507 54.840 -0.327 0.000 0.882 213 L CB 0.518 42.279 42.059 -0.496 0.000 1.133 213 L HN -0.098 nan 8.230 nan 0.000 0.483 214 A N 4.991 127.575 122.820 -0.393 0.000 2.323 214 A HA 0.626 4.946 4.320 -0.000 0.000 0.305 214 A C -0.776 176.663 177.584 -0.241 0.000 1.275 214 A CA -0.489 51.400 52.037 -0.246 0.000 0.804 214 A CB 0.243 19.143 19.000 -0.166 0.000 1.152 214 A HN 0.465 nan 8.150 nan 0.000 0.487 215 F N 1.587 121.517 119.950 -0.034 0.000 2.389 215 F HA 0.512 5.038 4.527 -0.001 0.000 0.337 215 F C 1.438 177.167 175.800 -0.119 0.000 1.112 215 F CA 1.259 59.175 58.000 -0.140 0.000 1.192 215 F CB 1.526 40.211 39.000 -0.524 0.000 1.185 215 F HN 0.643 nan 8.300 nan 0.000 0.552 216 G N 0.506 109.396 108.800 0.150 0.000 2.968 216 G HA2 0.081 4.041 3.960 -0.000 0.000 0.206 216 G HA3 0.081 4.041 3.960 -0.000 0.000 0.206 216 G C -0.159 174.484 174.900 -0.429 0.000 2.051 216 G CA -0.265 44.610 45.100 -0.374 0.000 0.773 216 G HN 0.500 nan 8.290 nan 0.000 0.741 217 H N 0.115 118.965 119.070 -0.367 0.000 2.815 217 H HA 0.325 4.881 4.556 -0.000 0.000 0.350 217 H C -0.422 175.033 175.328 0.212 0.000 1.080 217 H CA 0.684 56.719 56.048 -0.021 0.000 1.433 217 H CB 1.221 30.955 29.762 -0.046 0.000 1.432 217 H HN 0.060 nan 8.280 nan 0.000 0.592 218 I N 3.753 124.548 120.570 0.374 0.000 2.499 218 I HA 0.022 4.192 4.170 -0.000 0.000 0.288 218 I C -0.704 175.579 176.117 0.278 0.000 1.048 218 I CA -0.807 60.607 61.300 0.190 0.000 1.062 218 I CB 2.183 40.130 38.000 -0.088 0.000 1.238 218 I HN 0.160 nan 8.210 nan 0.000 0.426 219 L N 10.117 131.297 121.223 -0.070 0.000 2.287 219 L HA 0.602 4.942 4.340 -0.000 0.000 0.280 219 L C -2.435 174.135 176.870 -0.501 0.000 1.055 219 L CA -1.995 52.451 54.840 -0.657 0.000 0.863 219 L CB 0.427 41.857 42.059 -1.049 0.000 1.245 219 L HN 0.238 nan 8.230 nan 0.000 0.432 220 P HA 0.123 nan 4.420 nan 0.000 0.276 220 P C 0.059 177.047 177.300 -0.519 0.000 1.252 220 P CA -0.449 62.357 63.100 -0.491 0.000 0.802 220 P CB 1.177 32.483 31.700 -0.656 0.000 1.035 221 K N 1.175 121.392 120.400 -0.305 0.000 2.113 221 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 221 K C 2.012 178.508 176.600 -0.174 0.000 1.047 221 K CA 1.853 58.017 56.287 -0.205 0.000 0.928 221 K CB -0.669 31.776 32.500 -0.092 0.000 0.716 221 K HN 0.536 nan 8.250 nan 0.000 0.446 222 Y N -1.736 118.524 120.300 -0.066 0.000 2.483 222 Y HA 0.055 4.605 4.550 -0.001 0.000 0.291 222 Y C 1.591 177.472 175.900 -0.032 0.000 1.143 222 Y CA 0.626 58.702 58.100 -0.039 0.000 1.289 222 Y CB -0.556 37.891 38.460 -0.021 0.000 0.983 222 Y HN -0.004 nan 8.280 nan 0.000 0.556 223 A N 0.039 122.631 122.820 -0.379 0.000 2.267 223 A HA 0.164 4.484 4.320 -0.000 0.000 0.213 223 A C 0.851 178.312 177.584 -0.207 0.000 1.192 223 A CA -0.359 51.542 52.037 -0.227 0.000 0.851 223 A CB -0.220 18.543 19.000 -0.396 0.000 0.881 223 A HN 0.541 nan 8.150 nan 0.000 0.494 224 Q N 0.857 120.519 119.800 -0.231 0.000 2.260 224 Q HA 0.376 4.716 4.340 -0.000 0.000 0.242 224 Q C -2.446 173.497 176.000 -0.095 0.000 0.932 224 Q CA -2.159 53.530 55.803 -0.191 0.000 0.891 224 Q CB 0.913 29.521 28.738 -0.217 0.000 1.222 224 Q HN 0.238 nan 8.270 nan 0.000 0.453 225 P HA 0.172 nan 4.420 nan 0.000 0.278 225 P C -1.022 176.247 177.300 -0.052 0.000 1.258 225 P CA -0.403 62.646 63.100 -0.084 0.000 0.811 225 P CB 0.970 32.635 31.700 -0.058 0.000 1.063 226 V N -1.922 117.960 119.914 -0.053 0.000 3.001 226 V HA 0.724 4.843 4.120 -0.000 0.000 0.314 226 V C 0.188 176.303 176.094 0.035 0.000 1.099 226 V CA -0.989 61.327 62.300 0.027 0.000 0.989 226 V CB 1.210 33.081 31.823 0.079 0.000 1.040 226 V HN 0.723 nan 8.190 nan 0.000 0.434 227 S N 2.030 117.774 115.700 0.073 0.000 2.600 227 S HA 0.304 4.774 4.470 -0.000 0.000 0.265 227 S C 1.079 175.718 174.600 0.065 0.000 1.325 227 S CA 0.266 58.501 58.200 0.059 0.000 1.002 227 S CB 0.898 64.138 63.200 0.067 0.000 0.921 227 S HN 1.086 nan 8.310 nan 0.000 0.554 228 R N 0.509 121.035 120.500 0.045 0.000 2.091 228 R HA -0.168 4.171 4.340 -0.000 0.000 0.238 228 R C 0.899 177.238 176.300 0.064 0.000 1.136 228 R CA 2.136 58.263 56.100 0.044 0.000 0.959 228 R CB -0.683 29.633 30.300 0.028 0.000 0.856 228 R HN 0.765 nan 8.270 nan 0.000 0.437 229 D N 0.188 120.630 120.400 0.071 0.000 2.144 229 D HA -0.049 4.590 4.640 -0.000 0.000 0.200 229 D C 0.943 177.316 176.300 0.120 0.000 0.978 229 D CA 0.596 54.645 54.000 0.081 0.000 0.833 229 D CB -0.119 40.725 40.800 0.072 0.000 0.961 229 D HN 0.006 nan 8.370 nan 0.000 0.470 233 K N 1.851 122.282 120.400 0.051 0.000 2.032 233 K HA -0.090 4.230 4.320 -0.000 0.000 0.209 233 K C 2.062 178.590 176.600 -0.120 0.000 1.048 233 K CA 1.919 58.239 56.287 0.055 0.000 0.927 233 K CB -0.122 32.497 32.500 0.198 0.000 0.712 233 K HN 0.406 nan 8.250 nan 0.000 0.441 234 A N 1.394 123.929 122.820 -0.474 0.000 1.902 234 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 234 A C 2.108 179.645 177.584 -0.079 0.000 1.181 234 A CA 1.301 52.787 52.037 -0.918 0.000 0.623 234 A CB -0.638 17.666 19.000 -1.160 0.000 0.818 234 A HN 0.192 nan 8.150 nan 0.000 0.443 235 L N -0.152 121.102 121.223 0.051 0.000 2.265 235 L HA -0.133 4.207 4.340 -0.000 0.000 0.215 235 L C 1.319 178.263 176.870 0.124 0.000 1.117 235 L CA 0.756 55.652 54.840 0.093 0.000 0.782 235 L CB -0.368 41.686 42.059 -0.009 0.000 0.914 235 L HN 0.355 nan 8.230 nan 0.000 0.441 236 N N 0.022 118.789 118.700 0.112 0.000 2.314 236 N HA 0.025 4.765 4.740 -0.000 0.000 0.200 236 N C 0.297 175.918 175.510 0.184 0.000 1.135 236 N CA 0.343 53.467 53.050 0.124 0.000 0.835 236 N CB 0.353 38.889 38.487 0.082 0.000 0.989 236 N HN 0.164 nan 8.380 nan 0.000 0.478 237 R N 0.184 120.848 120.500 0.273 0.000 2.903 237 R HA 0.274 4.614 4.340 -0.000 0.000 0.363 237 R C -0.828 175.661 176.300 0.315 0.000 1.161 237 R CA -0.284 55.969 56.100 0.254 0.000 1.109 237 R CB -0.501 29.898 30.300 0.164 0.000 1.399 237 R HN 0.026 nan 8.270 nan 0.000 0.587 238 F N -1.523 118.497 119.950 0.117 0.000 2.469 238 F HA 0.367 4.894 4.527 -0.001 0.000 0.332 238 F C 1.645 177.487 175.800 0.070 0.000 1.103 238 F CA -0.800 57.252 58.000 0.087 0.000 0.979 238 F CB 2.111 41.152 39.000 0.067 0.000 1.137 238 F HN 0.159 nan 8.300 nan 0.000 0.463 239 G N 1.550 110.467 108.800 0.195 0.000 2.813 239 G HA2 0.076 4.035 3.960 -0.000 0.000 0.209 239 G HA3 0.076 4.035 3.960 -0.000 0.000 0.209 239 G C -0.043 174.948 174.900 0.153 0.000 1.150 239 G CA 0.157 45.346 45.100 0.148 0.000 0.785 239 G HN 0.583 nan 8.290 nan 0.000 0.535 240 E N -0.262 120.056 120.200 0.197 0.000 2.248 240 E HA 0.311 4.660 4.350 -0.000 0.000 0.267 240 E C -0.683 176.008 176.600 0.152 0.000 0.877 240 E CA -0.839 55.655 56.400 0.157 0.000 0.759 240 E CB 2.087 31.880 29.700 0.156 0.000 1.182 240 E HN 0.013 nan 8.360 nan 0.000 0.418 241 K N 2.115 122.561 120.400 0.076 0.000 2.491 241 K HA 0.023 4.343 4.320 -0.000 0.000 0.279 241 K C -0.424 176.141 176.600 -0.058 0.000 1.026 241 K CA -0.161 56.134 56.287 0.014 0.000 1.070 241 K CB 0.380 32.883 32.500 0.005 0.000 0.887 241 K HN 0.253 nan 8.250 nan 0.000 0.481 242 V N 5.035 124.830 119.914 -0.198 0.000 2.655 242 V HA -0.030 4.089 4.120 -0.000 0.000 0.300 242 V C 0.869 176.857 176.094 -0.176 0.000 1.044 242 V CA 0.511 62.602 62.300 -0.349 0.000 1.095 242 V CB 1.059 32.501 31.823 -0.636 0.000 0.952 242 V HN 0.941 nan 8.190 nan 0.000 0.485 243 E N 2.457 122.574 120.200 -0.138 0.000 2.474 243 E HA 0.490 4.839 4.350 -0.000 0.000 0.215 243 E C 0.276 176.844 176.600 -0.053 0.000 0.867 243 E CA 0.409 56.766 56.400 -0.072 0.000 1.135 243 E CB 1.248 30.920 29.700 -0.045 0.000 1.147 243 E HN 0.786 nan 8.360 nan 0.000 0.534 244 A N 1.148 123.926 122.820 -0.070 0.000 2.572 244 A HA 0.665 4.985 4.320 -0.000 0.000 0.295 244 A C -1.382 176.209 177.584 0.010 0.000 1.072 244 A CA -0.632 51.395 52.037 -0.016 0.000 0.691 244 A CB 1.194 20.180 19.000 -0.024 0.000 1.291 244 A HN 0.075 nan 8.150 nan 0.000 0.404 245 I N 1.667 122.290 120.570 0.088 0.000 2.362 245 I HA 0.313 4.482 4.170 -0.000 0.000 0.289 245 I C -1.056 175.104 176.117 0.071 0.000 0.994 245 I CA -0.485 60.899 61.300 0.140 0.000 1.158 245 I CB 1.483 39.619 38.000 0.227 0.000 1.315 245 I HN 0.759 nan 8.210 nan 0.000 0.451 246 Y N 7.164 127.472 120.300 0.014 0.000 2.341 246 Y HA 0.644 5.194 4.550 -0.000 0.000 0.337 246 Y C -1.110 174.778 175.900 -0.020 0.000 1.014 246 Y CA -0.620 57.469 58.100 -0.017 0.000 1.111 246 Y CB 1.429 40.035 38.460 0.242 0.000 1.194 246 Y HN 0.241 nan 8.280 nan 0.000 0.462 247 V N 6.137 125.568 119.914 -0.805 0.000 2.483 247 V HA 0.155 4.275 4.120 -0.000 0.000 0.297 247 V C -0.823 174.909 176.094 -0.603 0.000 1.027 247 V CA -1.010 61.000 62.300 -0.482 0.000 0.855 247 V CB 1.534 33.281 31.823 -0.128 0.000 0.995 247 V HN 0.782 nan 8.190 nan 0.000 0.424 248 D N 4.263 124.469 120.400 -0.324 0.000 2.367 248 D HA -0.035 4.605 4.640 -0.000 0.000 0.255 248 D C 0.823 177.115 176.300 -0.013 0.000 1.300 248 D CA -0.010 53.933 54.000 -0.095 0.000 0.959 248 D CB 0.445 41.266 40.800 0.036 0.000 1.064 248 D HN 0.682 nan 8.370 nan 0.000 0.509 249 W N 4.405 125.615 121.300 -0.149 0.000 2.353 249 W HA -0.166 4.494 4.660 -0.001 0.000 0.319 249 W C 1.173 177.663 176.519 -0.049 0.000 1.207 249 W CA 0.827 58.120 57.345 -0.086 0.000 1.291 249 W CB 0.169 29.589 29.460 -0.067 0.000 1.159 249 W HN 0.398 nan 8.180 nan 0.000 0.478 250 K N -0.548 119.934 120.400 0.137 0.000 2.362 250 K HA -0.053 4.266 4.320 -0.000 0.000 0.200 250 K C 1.856 178.436 176.600 -0.034 0.000 1.046 250 K CA 1.008 57.319 56.287 0.041 0.000 0.952 250 K CB -0.548 32.008 32.500 0.093 0.000 0.753 250 K HN 0.131 nan 8.250 nan 0.000 0.466 251 G N 0.278 109.055 108.800 -0.037 0.000 3.233 251 G HA2 0.021 3.981 3.960 -0.000 0.000 0.227 251 G HA3 0.021 3.981 3.960 -0.000 0.000 0.227 251 G C -0.109 174.723 174.900 -0.114 0.000 1.175 251 G CA -0.150 44.919 45.100 -0.053 0.000 0.781 251 G HN 0.003 nan 8.290 nan 0.000 0.542 252 S N -0.171 115.418 115.700 -0.185 0.000 2.568 252 S HA 0.575 5.045 4.470 -0.000 0.000 0.293 252 S C -0.336 174.101 174.600 -0.271 0.000 1.089 252 S CA -0.864 57.192 58.200 -0.241 0.000 0.945 252 S CB 2.014 65.036 63.200 -0.297 0.000 1.077 252 S HN 0.169 nan 8.310 nan 0.000 0.485 253 R N 0.941 121.303 120.500 -0.230 0.000 2.490 253 R HA 0.238 4.578 4.340 -0.000 0.000 0.280 253 R C 1.637 177.783 176.300 -0.257 0.000 1.077 253 R CA 0.013 55.992 56.100 -0.203 0.000 1.065 253 R CB 0.002 30.214 30.300 -0.147 0.000 1.003 253 R HN 0.932 nan 8.270 nan 0.000 0.470 254 G N 2.559 111.221 108.800 -0.230 0.000 2.529 254 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.219 254 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.219 254 G C 1.153 175.939 174.900 -0.189 0.000 1.177 254 G CA 1.189 46.147 45.100 -0.236 0.000 0.773 254 G HN 0.809 nan 8.290 nan 0.000 0.573 255 E N -0.409 119.711 120.200 -0.133 0.000 2.110 255 E HA -0.117 4.232 4.350 -0.000 0.000 0.193 255 E C 2.261 178.796 176.600 -0.109 0.000 0.988 255 E CA 1.604 57.946 56.400 -0.098 0.000 0.804 255 E CB -0.751 28.907 29.700 -0.071 0.000 0.745 255 E HN 0.358 nan 8.360 nan 0.000 0.458 256 T N 1.595 116.064 114.554 -0.141 0.000 2.851 256 T HA -0.105 4.245 4.350 -0.000 0.000 0.262 256 T C 1.941 176.559 174.700 -0.137 0.000 1.043 256 T CA 1.460 63.477 62.100 -0.138 0.000 1.140 256 T CB -0.205 68.561 68.868 -0.170 0.000 0.872 256 T HN 0.359 nan 8.240 nan 0.000 0.446 257 R N 1.154 121.516 120.500 -0.229 0.000 2.092 257 R HA -0.013 4.327 4.340 -0.000 0.000 0.231 257 R C 2.072 178.328 176.300 -0.074 0.000 1.119 257 R CA 0.971 56.932 56.100 -0.231 0.000 0.970 257 R CB -0.387 29.459 30.300 -0.756 0.000 0.864 257 R HN 0.257 nan 8.270 nan 0.000 0.440 258 Q N 1.165 120.900 119.800 -0.107 0.000 2.119 258 Q HA -0.097 4.242 4.340 -0.000 0.000 0.201 258 Q C 2.208 178.175 176.000 -0.056 0.000 0.972 258 Q CA 1.055 56.836 55.803 -0.038 0.000 0.847 258 Q CB -0.354 28.365 28.738 -0.032 0.000 0.903 258 Q HN 0.318 nan 8.270 nan 0.000 0.433 259 L N 0.781 121.973 121.223 -0.051 0.000 2.017 259 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 259 L C 2.143 178.998 176.870 -0.025 0.000 1.073 259 L CA 2.180 56.998 54.840 -0.038 0.000 0.745 259 L CB -0.941 41.100 42.059 -0.031 0.000 0.894 259 L HN 0.111 nan 8.230 nan 0.000 0.432 260 A N -0.402 122.426 122.820 0.014 0.000 1.883 260 A HA -0.306 4.013 4.320 -0.000 0.000 0.217 260 A C 2.488 180.079 177.584 0.012 0.000 1.186 260 A CA 2.221 54.324 52.037 0.110 0.000 0.624 260 A CB -0.718 18.439 19.000 0.261 0.000 0.822 260 A HN 0.544 nan 8.150 nan 0.000 0.444 261 K N -0.668 119.566 120.400 -0.275 0.000 2.057 261 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 261 K C 2.393 178.744 176.600 -0.415 0.000 1.049 261 K CA 1.516 57.258 56.287 -0.908 0.000 0.931 261 K CB -0.220 31.728 32.500 -0.919 0.000 0.714 261 K HN 0.433 nan 8.250 nan 0.000 0.440 262 S N 0.429 116.001 115.700 -0.212 0.000 2.368 262 S HA -0.042 4.428 4.470 -0.000 0.000 0.224 262 S C 1.891 176.445 174.600 -0.077 0.000 1.029 262 S CA 0.803 58.929 58.200 -0.122 0.000 0.988 262 S CB -0.156 62.998 63.200 -0.077 0.000 0.838 262 S HN 0.324 nan 8.310 nan 0.000 0.462 263 L N 0.991 122.184 121.223 -0.049 0.000 2.093 263 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 263 L C 2.911 179.780 176.870 -0.002 0.000 1.085 263 L CA 1.091 55.924 54.840 -0.013 0.000 0.755 263 L CB -0.691 41.375 42.059 0.012 0.000 0.904 263 L HN 0.416 nan 8.230 nan 0.000 0.435 264 A N -0.328 122.498 122.820 0.010 0.000 1.892 264 A HA -0.334 3.986 4.320 -0.000 0.000 0.218 264 A C 2.228 179.818 177.584 0.011 0.000 1.188 264 A CA 2.204 54.273 52.037 0.054 0.000 0.631 264 A CB -0.685 18.419 19.000 0.174 0.000 0.822 264 A HN 0.513 nan 8.150 nan 0.000 0.447 265 Q N -0.578 119.199 119.800 -0.037 0.000 2.050 265 Q HA -0.253 4.087 4.340 -0.000 0.000 0.202 265 Q C 2.122 178.110 176.000 -0.020 0.000 0.980 265 Q CA 1.982 57.765 55.803 -0.034 0.000 0.840 265 Q CB -0.247 28.453 28.738 -0.063 0.000 0.898 265 Q HN 0.789 nan 8.270 nan 0.000 0.424 266 E N -0.058 120.129 120.200 -0.023 0.000 2.085 266 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 266 E C 1.673 178.270 176.600 -0.006 0.000 0.994 266 E CA 1.334 57.726 56.400 -0.013 0.000 0.801 266 E CB -0.060 29.633 29.700 -0.012 0.000 0.743 266 E HN 0.470 nan 8.360 nan 0.000 0.453 267 L N -0.608 120.614 121.223 -0.003 0.000 2.592 267 L HA 0.236 4.575 4.340 -0.000 0.000 0.227 267 L C 1.126 177.995 176.870 -0.002 0.000 1.127 267 L CA 0.244 55.083 54.840 -0.002 0.000 0.884 267 L CB 0.327 42.384 42.059 -0.004 0.000 1.065 267 L HN 0.374 nan 8.230 nan 0.000 0.457 268 G N 1.333 110.134 108.800 0.002 0.000 2.256 268 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.272 268 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.272 268 G C -0.178 174.726 174.900 0.007 0.000 1.076 268 G CA -0.040 45.062 45.100 0.004 0.000 0.882 268 G HN 0.242 nan 8.290 nan 0.000 0.497 269 L N -0.680 120.555 121.223 0.019 0.000 2.334 269 L HA 0.582 4.922 4.340 -0.000 0.000 0.273 269 L C 0.804 177.713 176.870 0.066 0.000 1.013 269 L CA -1.088 53.767 54.840 0.026 0.000 0.816 269 L CB 1.633 43.704 42.059 0.020 0.000 1.278 269 L HN 0.289 nan 8.230 nan 0.000 0.431 270 E N 1.303 121.538 120.200 0.059 0.000 2.384 270 E HA 0.046 4.396 4.350 -0.000 0.000 0.266 270 E C -1.511 175.184 176.600 0.159 0.000 1.012 270 E CA -0.230 56.222 56.400 0.087 0.000 0.901 270 E CB 0.704 30.431 29.700 0.046 0.000 0.967 270 E HN 0.339 nan 8.360 nan 0.000 0.435 271 F N 5.851 125.810 119.950 0.015 0.000 2.411 271 F HA 0.406 4.933 4.527 -0.000 0.000 0.352 271 F C -0.801 175.012 175.800 0.022 0.000 1.123 271 F CA -0.740 57.275 58.000 0.024 0.000 1.044 271 F CB 0.590 39.601 39.000 0.018 0.000 1.135 271 F HN 0.314 nan 8.300 nan 0.000 0.461 272 I N 6.573 126.855 120.570 -0.480 0.000 2.382 272 I HA 0.303 4.473 4.170 -0.000 0.000 0.286 272 I C -0.642 175.092 176.117 -0.638 0.000 1.002 272 I CA -0.759 60.344 61.300 -0.329 0.000 1.135 272 I CB 1.559 39.553 38.000 -0.010 0.000 1.288 272 I HN 0.471 nan 8.210 nan 0.000 0.448 273 K N 5.316 125.433 120.400 -0.471 0.000 2.316 273 K HA 0.257 4.577 4.320 -0.000 0.000 0.267 273 K C -1.054 175.390 176.600 -0.260 0.000 1.025 273 K CA -0.544 55.495 56.287 -0.413 0.000 0.896 273 K CB 0.971 33.292 32.500 -0.297 0.000 1.124 273 K HN 0.417 nan 8.250 nan 0.000 0.451 274 D N 3.510 123.743 120.400 -0.279 0.000 2.396 274 D HA 0.381 5.021 4.640 -0.000 0.000 0.225 274 D C 0.161 176.454 176.300 -0.012 0.000 1.121 274 D CA 0.799 54.742 54.000 -0.095 0.000 0.853 274 D CB 1.163 41.959 40.800 -0.007 0.000 1.043 274 D HN 0.875 nan 8.370 nan 0.000 0.500 275 G N 0.000 108.791 108.800 -0.014 0.000 5.446 275 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 275 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 275 G CA 0.000 45.110 45.100 0.016 0.000 0.502 275 G HN 0.000 nan 8.290 nan 0.000 0.925