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 1fj1_1_D DATA FIRST_RESID 1 DATA SEQUENCE QIQLVQSGPE LKKPGETVKI ScKASGYTFT DYSMYWVKQA PGKGLKRMGW DATA SEQUENCE INTETGEPTY ADDFKGRFAL SLDTSASTAY LHISNLKNED TATYFcARGL DATA SEQUENCE DSWGQGTSVT VSSAKTTPPS VYPLAPGCGD TTGSSVTLGc LVKGYFPESV DATA SEQUENCE TVTWNSGSLS SSVHTFPALL QSGLYTMSSS VTVPSSTWPS QTVTcSVAHP DATA SEQUENCE ASSTTVDKKL EPS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.043 176.000 0.072 0.000 1.003 1 Q CA 0.000 55.832 55.803 0.048 0.000 1.022 1 Q CB 0.000 28.762 28.738 0.041 0.000 1.108 2 I N -0.167 120.450 120.570 0.079 0.000 2.371 2 I HA 0.510 4.680 4.170 0.000 0.000 0.290 2 I C -0.474 175.698 176.117 0.092 0.000 1.028 2 I CA -0.184 61.188 61.300 0.120 0.000 1.345 2 I CB 0.825 38.872 38.000 0.078 0.000 1.407 2 I HN 0.363 nan 8.210 nan 0.000 0.501 3 Q N 6.090 125.966 119.800 0.128 0.000 2.426 3 Q HA 0.632 4.972 4.340 0.000 0.000 0.278 3 Q C -2.030 174.039 176.000 0.116 0.000 1.007 3 Q CA -1.075 54.786 55.803 0.096 0.000 0.850 3 Q CB 2.352 31.132 28.738 0.070 0.000 1.427 3 Q HN 0.774 nan 8.270 nan 0.000 0.391 4 L N 2.194 123.473 121.223 0.092 0.000 2.342 4 L HA 0.690 5.030 4.340 0.000 0.000 0.276 4 L C -0.638 176.275 176.870 0.071 0.000 0.997 4 L CA -1.159 53.729 54.840 0.080 0.000 0.838 4 L CB 1.844 43.930 42.059 0.045 0.000 1.224 4 L HN 0.624 nan 8.230 nan 0.000 0.416 5 V N 2.699 122.648 119.914 0.058 0.000 2.555 5 V HA 0.571 4.691 4.120 0.000 0.000 0.302 5 V C -0.523 175.608 176.094 0.061 0.000 1.038 5 V CA -0.214 62.123 62.300 0.061 0.000 0.887 5 V CB 1.975 33.828 31.823 0.049 0.000 0.991 5 V HN 0.847 nan 8.190 nan 0.000 0.434 6 Q N 3.214 123.061 119.800 0.079 0.000 2.241 6 Q HA 0.572 4.912 4.340 0.000 0.000 0.262 6 Q C 0.148 176.202 176.000 0.091 0.000 1.014 6 Q CA -0.555 55.309 55.803 0.102 0.000 0.885 6 Q CB 1.970 30.788 28.738 0.133 0.000 1.311 6 Q HN 1.048 nan 8.270 nan 0.000 0.461 7 S N -0.238 115.528 115.700 0.109 0.000 2.580 7 S HA 0.339 4.810 4.470 0.000 0.000 0.266 7 S C 0.569 175.213 174.600 0.074 0.000 1.354 7 S CA -0.405 57.849 58.200 0.091 0.000 1.008 7 S CB 0.448 63.714 63.200 0.110 0.000 0.898 7 S HN 0.703 nan 8.310 nan 0.000 0.555 8 G N 0.588 109.421 108.800 0.055 0.000 2.653 8 G HA2 0.469 4.429 3.960 0.000 0.000 0.265 8 G HA3 0.469 4.429 3.960 0.000 0.000 0.265 8 G C -2.467 172.457 174.900 0.040 0.000 1.237 8 G CA -1.554 43.571 45.100 0.040 0.000 0.946 8 G HN 0.722 nan 8.290 nan 0.000 0.522 9 P HA 0.112 nan 4.420 nan 0.000 0.264 9 P C -0.661 176.655 177.300 0.026 0.000 1.193 9 P CA 0.444 63.559 63.100 0.026 0.000 0.763 9 P CB 1.000 32.706 31.700 0.010 0.000 0.810 10 E N 2.092 122.315 120.200 0.039 0.000 2.195 10 E HA 0.440 4.790 4.350 0.000 0.000 0.271 10 E C -0.723 175.900 176.600 0.039 0.000 0.923 10 E CA -0.956 55.465 56.400 0.035 0.000 0.790 10 E CB 2.224 31.947 29.700 0.037 0.000 1.155 10 E HN 0.303 nan 8.360 nan 0.000 0.402 11 L N 2.729 123.974 121.223 0.036 0.000 2.372 11 L HA 0.406 4.746 4.340 0.000 0.000 0.273 11 L C -1.180 175.728 176.870 0.063 0.000 0.989 11 L CA -0.378 54.495 54.840 0.055 0.000 0.841 11 L CB 0.738 42.825 42.059 0.046 0.000 1.225 11 L HN 0.204 nan 8.230 nan 0.000 0.414 12 K N 3.738 124.180 120.400 0.071 0.000 2.350 12 K HA 0.560 4.880 4.320 0.000 0.000 0.241 12 K C -0.830 175.810 176.600 0.067 0.000 0.994 12 K CA -0.843 55.476 56.287 0.053 0.000 0.839 12 K CB 2.166 34.680 32.500 0.024 0.000 1.244 12 K HN 0.513 nan 8.250 nan 0.000 0.443 13 K N 1.566 121.992 120.400 0.044 0.000 2.098 13 K HA 0.352 4.672 4.320 0.000 0.000 0.261 13 K C -2.384 174.229 176.600 0.020 0.000 0.987 13 K CA -1.830 54.480 56.287 0.038 0.000 0.916 13 K CB 0.542 33.057 32.500 0.025 0.000 1.039 13 K HN 0.203 nan 8.250 nan 0.000 0.455 14 P HA -0.116 nan 4.420 nan 0.000 0.264 14 P C 0.584 177.878 177.300 -0.010 0.000 1.179 14 P CA 1.024 64.128 63.100 0.006 0.000 0.763 14 P CB 0.430 32.133 31.700 0.006 0.000 0.806 15 G N 0.952 109.737 108.800 -0.025 0.000 2.234 15 G HA2 -0.265 3.695 3.960 0.000 0.000 0.260 15 G HA3 -0.265 3.695 3.960 0.000 0.000 0.260 15 G C 0.355 175.227 174.900 -0.047 0.000 0.987 15 G CA 0.067 45.144 45.100 -0.038 0.000 0.625 15 G HN 0.552 nan 8.290 nan 0.000 0.532 16 E N 0.025 120.200 120.200 -0.042 0.000 2.855 16 E HA 0.567 4.917 4.350 0.000 0.000 0.259 16 E C 0.051 176.601 176.600 -0.084 0.000 1.390 16 E CA 0.323 56.696 56.400 -0.046 0.000 1.069 16 E CB 0.441 30.126 29.700 -0.026 0.000 1.172 16 E HN 0.181 nan 8.360 nan 0.000 0.668 17 T N 0.247 114.753 114.554 -0.080 0.000 2.893 17 T HA 0.468 4.818 4.350 0.000 0.000 0.291 17 T C -1.313 173.324 174.700 -0.104 0.000 1.028 17 T CA -0.607 61.413 62.100 -0.133 0.000 0.995 17 T CB 1.782 70.608 68.868 -0.070 0.000 1.051 17 T HN 0.171 nan 8.240 nan 0.000 0.470 18 V N 2.111 121.931 119.914 -0.158 0.000 2.876 18 V HA 0.781 4.902 4.120 0.000 0.000 0.312 18 V C -1.392 174.641 176.094 -0.101 0.000 1.085 18 V CA -0.852 61.386 62.300 -0.104 0.000 0.945 18 V CB 2.042 33.801 31.823 -0.105 0.000 1.017 18 V HN 0.826 nan 8.190 nan 0.000 0.428 19 K N 6.128 126.507 120.400 -0.035 0.000 2.535 19 K HA 0.616 4.936 4.320 0.000 0.000 0.253 19 K C -1.377 175.253 176.600 0.051 0.000 0.953 19 K CA -0.495 55.795 56.287 0.004 0.000 0.863 19 K CB 1.294 33.794 32.500 -0.000 0.000 1.111 19 K HN 0.697 nan 8.250 nan 0.000 0.431 20 I N 3.366 123.952 120.570 0.026 0.000 2.385 20 I HA 0.208 4.378 4.170 0.000 0.000 0.294 20 I C 0.152 176.428 176.117 0.265 0.000 0.988 20 I CA -0.520 60.841 61.300 0.101 0.000 1.265 20 I CB 1.819 39.831 38.000 0.021 0.000 1.388 20 I HN 0.649 nan 8.210 nan 0.000 0.480 21 S N 5.048 120.921 115.700 0.289 0.000 2.578 21 S HA 0.612 5.082 4.470 0.000 0.000 0.301 21 S C -0.760 173.949 174.600 0.182 0.000 1.091 21 S CA -0.722 57.589 58.200 0.185 0.000 1.032 21 S CB 1.916 65.223 63.200 0.178 0.000 1.064 21 S HN 0.766 nan 8.310 nan 0.000 0.508 22 c N 3.581 122.221 118.600 0.065 0.000 2.478 22 c HA 0.612 5.182 4.570 0.000 0.000 0.334 22 c C -0.549 173.517 174.090 -0.039 0.000 1.106 22 c CA -0.579 55.781 56.329 0.051 0.000 1.363 22 c CB -0.077 42.435 42.510 0.005 0.000 1.941 22 c HN 1.081 nan 8.230 nan 0.000 0.436 23 K N 4.534 124.914 120.400 -0.033 0.000 2.211 23 K HA 0.709 5.029 4.320 0.000 0.000 0.275 23 K C -0.175 176.415 176.600 -0.015 0.000 1.024 23 K CA -0.078 56.166 56.287 -0.071 0.000 0.887 23 K CB 1.273 33.737 32.500 -0.060 0.000 1.084 23 K HN 0.849 nan 8.250 nan 0.000 0.463 24 A N 2.792 125.591 122.820 -0.035 0.000 2.292 24 A HA 0.502 4.823 4.320 0.000 0.000 0.319 24 A C -0.749 176.797 177.584 -0.063 0.000 1.206 24 A CA -0.536 51.536 52.037 0.057 0.000 0.835 24 A CB 0.818 19.937 19.000 0.197 0.000 1.164 24 A HN 0.774 nan 8.150 nan 0.000 0.505 25 S N 0.901 116.611 115.700 0.016 0.000 2.546 25 S HA 0.739 5.210 4.470 0.000 0.000 0.274 25 S C 0.393 175.039 174.600 0.076 0.000 1.121 25 S CA 0.194 58.384 58.200 -0.016 0.000 0.887 25 S CB 1.366 64.567 63.200 0.002 0.000 1.094 25 S HN 2.592 nan 8.310 nan 0.000 0.474 26 G N 0.434 109.264 108.800 0.050 0.000 2.176 26 G HA2 -0.103 3.857 3.960 0.000 0.000 0.232 26 G HA3 -0.103 3.857 3.960 0.000 0.000 0.232 26 G C -0.294 174.735 174.900 0.216 0.000 0.986 26 G CA 0.676 45.850 45.100 0.123 0.000 0.643 26 G HN 2.120 nan 8.290 nan 0.000 0.522 27 Y N -1.962 118.380 120.300 0.070 0.000 2.725 27 Y HA 0.713 5.263 4.550 0.000 0.000 0.333 27 Y C -0.157 175.818 175.900 0.124 0.000 1.242 27 Y CA -0.764 57.393 58.100 0.095 0.000 1.059 27 Y CB 0.419 38.943 38.460 0.107 0.000 1.306 27 Y HN 0.106 nan 8.280 nan 0.000 0.454 28 T N 3.803 118.442 114.554 0.142 0.000 2.776 28 T HA 0.073 4.423 4.350 0.000 0.000 0.292 28 T C 0.590 175.286 174.700 -0.006 0.000 0.921 28 T CA -0.065 62.052 62.100 0.028 0.000 1.038 28 T CB -0.351 68.571 68.868 0.091 0.000 0.910 28 T HN 0.632 nan 8.240 nan 0.000 0.536 29 F N 3.798 123.509 119.950 -0.398 0.000 2.106 29 F HA -0.260 4.267 4.527 0.000 0.000 0.299 29 F C 2.437 178.261 175.800 0.039 0.000 1.082 29 F CA 1.898 59.737 58.000 -0.267 0.000 1.244 29 F CB -0.523 38.354 39.000 -0.204 0.000 0.997 29 F HN 0.491 nan 8.300 nan 0.000 0.486 30 T N -0.730 113.825 114.554 0.002 0.000 3.072 30 T HA -0.102 4.248 4.350 0.000 0.000 0.266 30 T C 1.175 175.817 174.700 -0.097 0.000 1.127 30 T CA 1.201 63.251 62.100 -0.083 0.000 1.107 30 T CB -0.398 68.479 68.868 0.014 0.000 0.910 30 T HN 0.269 nan 8.240 nan 0.000 0.513 31 D N -0.190 120.180 120.400 -0.051 0.000 2.340 31 D HA 0.115 4.756 4.640 0.000 0.000 0.220 31 D C -0.552 175.410 176.300 -0.563 0.000 1.039 31 D CA 0.514 54.365 54.000 -0.249 0.000 0.866 31 D CB 0.269 40.922 40.800 -0.245 0.000 0.913 31 D HN 0.428 nan 8.370 nan 0.000 0.523 32 Y N -0.772 119.513 120.300 -0.024 0.000 2.504 32 Y HA 0.180 4.730 4.550 0.000 0.000 0.344 32 Y C 1.378 177.205 175.900 -0.121 0.000 1.023 32 Y CA -0.811 57.247 58.100 -0.071 0.000 1.020 32 Y CB 1.807 40.210 38.460 -0.094 0.000 1.282 32 Y HN -0.357 nan 8.280 nan 0.000 0.454 33 S N 1.591 117.325 115.700 0.057 0.000 2.359 33 S HA -0.196 4.274 4.470 0.000 0.000 0.222 33 S C 0.197 174.779 174.600 -0.030 0.000 1.038 33 S CA 1.847 60.044 58.200 -0.005 0.000 1.051 33 S CB -0.367 62.720 63.200 -0.189 0.000 0.944 33 S HN 0.759 nan 8.310 nan 0.000 0.433 34 M N -0.546 119.024 119.600 -0.049 0.000 4.042 34 M HA -0.117 4.363 4.480 0.000 0.000 0.157 34 M C -2.053 174.139 176.300 -0.179 0.000 1.531 34 M CA 0.284 55.531 55.300 -0.088 0.000 1.096 34 M CB -1.385 31.180 32.600 -0.058 0.000 1.346 34 M HN 0.208 nan 8.290 nan 0.000 0.196 35 Y N 3.107 123.285 120.300 -0.202 0.000 2.453 35 Y HA 0.756 5.306 4.550 0.000 0.000 0.326 35 Y C -0.160 175.541 175.900 -0.332 0.000 1.186 35 Y CA 0.162 58.187 58.100 -0.125 0.000 1.200 35 Y CB 1.223 39.573 38.460 -0.183 0.000 1.247 35 Y HN 0.687 nan 8.280 nan 0.000 0.482 36 W N 1.071 122.453 121.300 0.137 0.000 2.702 36 W HA 0.724 5.384 4.660 0.000 0.000 0.331 36 W C -1.534 175.053 176.519 0.113 0.000 1.049 36 W CA -0.719 56.694 57.345 0.113 0.000 1.230 36 W CB 1.761 31.267 29.460 0.076 0.000 1.408 36 W HN 0.067 nan 8.180 nan 0.000 0.492 37 V N 3.154 123.316 119.914 0.414 0.000 2.638 37 V HA 0.370 4.490 4.120 0.000 0.000 0.306 37 V C -0.421 175.906 176.094 0.388 0.000 1.052 37 V CA -1.577 60.931 62.300 0.345 0.000 0.885 37 V CB 1.746 33.801 31.823 0.386 0.000 0.999 37 V HN 0.419 nan 8.190 nan 0.000 0.424 38 K N 3.547 124.071 120.400 0.207 0.000 2.183 38 K HA 0.439 4.759 4.320 0.000 0.000 0.274 38 K C -0.601 176.056 176.600 0.096 0.000 1.009 38 K CA -0.519 55.812 56.287 0.073 0.000 0.888 38 K CB 1.060 33.603 32.500 0.072 0.000 1.078 38 K HN 0.641 nan 8.250 nan 0.000 0.459 39 Q N 3.212 123.020 119.800 0.014 0.000 2.454 39 Q HA 0.330 4.670 4.340 0.000 0.000 0.255 39 Q C -1.594 174.403 176.000 -0.006 0.000 1.034 39 Q CA -0.407 55.449 55.803 0.088 0.000 0.736 39 Q CB 1.681 30.587 28.738 0.281 0.000 1.210 39 Q HN 0.763 nan 8.270 nan 0.000 0.500 40 A N 4.584 127.418 122.820 0.023 0.000 2.312 40 A HA 0.717 5.037 4.320 0.000 0.000 0.326 40 A C -2.416 175.192 177.584 0.040 0.000 1.172 40 A CA -1.604 50.448 52.037 0.026 0.000 0.821 40 A CB 0.579 19.613 19.000 0.057 0.000 1.166 40 A HN 0.421 nan 8.150 nan 0.000 0.493 41 P HA 0.269 nan 4.420 nan 0.000 0.262 41 P C 1.056 178.381 177.300 0.042 0.000 1.199 41 P CA 1.988 65.112 63.100 0.041 0.000 0.763 41 P CB 0.716 32.443 31.700 0.045 0.000 0.790 42 G N 2.227 111.048 108.800 0.035 0.000 2.284 42 G HA2 -0.222 3.739 3.960 0.000 0.000 0.230 42 G HA3 -0.222 3.739 3.960 0.000 0.000 0.230 42 G C 0.132 175.053 174.900 0.035 0.000 1.021 42 G CA -0.077 45.043 45.100 0.033 0.000 0.619 42 G HN 0.501 nan 8.290 nan 0.000 0.510 43 K N 0.701 121.126 120.400 0.042 0.000 2.139 43 K HA 0.718 5.038 4.320 0.000 0.000 0.243 43 K C 1.239 177.864 176.600 0.042 0.000 0.983 43 K CA 0.205 56.521 56.287 0.048 0.000 0.890 43 K CB 1.200 33.739 32.500 0.066 0.000 1.090 43 K HN 0.326 nan 8.250 nan 0.000 0.445 44 G N 0.216 109.041 108.800 0.041 0.000 3.372 44 G HA2 0.332 4.292 3.960 0.000 0.000 0.178 44 G HA3 0.332 4.292 3.960 0.000 0.000 0.178 44 G C -0.756 174.171 174.900 0.044 0.000 1.817 44 G CA -0.460 44.655 45.100 0.026 0.000 0.996 44 G HN 0.319 nan 8.290 nan 0.000 0.559 45 L N 0.891 122.139 121.223 0.043 0.000 2.322 45 L HA 0.519 4.859 4.340 0.000 0.000 0.281 45 L C -0.639 176.300 176.870 0.116 0.000 1.014 45 L CA -0.774 54.114 54.840 0.080 0.000 0.815 45 L CB 1.984 44.066 42.059 0.038 0.000 1.247 45 L HN 0.137 nan 8.230 nan 0.000 0.421 46 K N 3.431 123.924 120.400 0.154 0.000 2.443 46 K HA 0.386 4.706 4.320 0.000 0.000 0.252 46 K C -0.808 175.888 176.600 0.161 0.000 0.933 46 K CA -0.761 55.630 56.287 0.173 0.000 0.792 46 K CB 2.796 35.433 32.500 0.228 0.000 1.185 46 K HN 0.506 nan 8.250 nan 0.000 0.425 47 R N 3.241 123.838 120.500 0.162 0.000 2.401 47 R HA 0.149 4.489 4.340 0.000 0.000 0.299 47 R C 0.775 177.105 176.300 0.050 0.000 1.064 47 R CA 0.285 56.477 56.100 0.154 0.000 1.000 47 R CB 0.467 30.888 30.300 0.202 0.000 0.973 47 R HN 0.621 nan 8.270 nan 0.000 0.438 48 M N 2.075 121.600 119.600 -0.126 0.000 2.447 48 M HA 0.239 4.719 4.480 0.000 0.000 0.266 48 M C 0.899 177.142 176.300 -0.095 0.000 1.120 48 M CA 0.964 55.881 55.300 -0.639 0.000 1.166 48 M CB 0.740 32.867 32.600 -0.789 0.000 1.349 48 M HN 0.832 nan 8.290 nan 0.000 0.463 49 G N -0.573 108.283 108.800 0.094 0.000 2.315 49 G HA2 0.340 4.300 3.960 0.000 0.000 0.294 49 G HA3 0.340 4.300 3.960 0.000 0.000 0.294 49 G C -2.762 172.230 174.900 0.154 0.000 1.300 49 G CA -0.773 44.381 45.100 0.090 0.000 0.843 49 G HN 0.391 nan 8.290 nan 0.000 0.527 50 W N -0.468 120.690 121.300 -0.238 0.000 3.075 50 W HA 0.846 5.506 4.660 0.000 0.000 0.334 50 W C -2.055 174.271 176.519 -0.322 0.000 1.243 50 W CA -1.588 55.499 57.345 -0.429 0.000 1.170 50 W CB 1.069 29.854 29.460 -1.126 0.000 1.452 50 W HN 0.754 nan 8.180 nan 0.000 0.572 51 I N 3.573 124.041 120.570 -0.170 0.000 2.545 51 I HA 0.331 4.501 4.170 0.000 0.000 0.292 51 I C -0.656 175.475 176.117 0.022 0.000 1.040 51 I CA -0.942 60.208 61.300 -0.251 0.000 1.068 51 I CB 1.517 39.482 38.000 -0.058 0.000 1.251 51 I HN 0.611 nan 8.210 nan 0.000 0.424 52 N N 4.698 123.374 118.700 -0.039 0.000 2.431 52 N HA 0.034 4.774 4.740 0.000 0.000 0.265 52 N C 0.518 176.031 175.510 0.005 0.000 1.184 52 N CA 0.529 53.633 53.050 0.090 0.000 0.943 52 N CB 1.337 39.866 38.487 0.070 0.000 1.080 52 N HN 0.719 nan 8.380 nan 0.000 0.477 53 T N 2.565 117.092 114.554 -0.046 0.000 2.995 53 T HA -0.093 4.257 4.350 0.000 0.000 0.269 53 T C 1.384 176.035 174.700 -0.081 0.000 1.091 53 T CA 0.917 62.918 62.100 -0.164 0.000 1.128 53 T CB 0.110 68.730 68.868 -0.413 0.000 0.891 53 T HN 0.675 nan 8.240 nan 0.000 0.492 54 E N 0.218 120.394 120.200 -0.040 0.000 2.122 54 E HA -0.076 4.274 4.350 0.000 0.000 0.190 54 E C 2.035 178.644 176.600 0.015 0.000 0.977 54 E CA 1.417 57.811 56.400 -0.009 0.000 0.820 54 E CB 0.189 29.880 29.700 -0.016 0.000 0.770 54 E HN 0.575 nan 8.360 nan 0.000 0.462 55 T N -4.452 110.109 114.554 0.013 0.000 2.971 55 T HA 0.340 4.690 4.350 0.000 0.000 0.252 55 T C 1.408 176.117 174.700 0.016 0.000 1.022 55 T CA 0.678 62.788 62.100 0.016 0.000 0.980 55 T CB 0.936 69.810 68.868 0.009 0.000 1.044 55 T HN 0.292 nan 8.240 nan 0.000 0.501 56 G N 1.497 110.305 108.800 0.014 0.000 2.175 56 G HA2 -0.257 3.703 3.960 0.000 0.000 0.244 56 G HA3 -0.257 3.703 3.960 0.000 0.000 0.244 56 G C -0.140 174.738 174.900 -0.036 0.000 0.982 56 G CA 0.193 45.302 45.100 0.014 0.000 0.641 56 G HN 0.852 nan 8.290 nan 0.000 0.527 57 E N 2.260 122.422 120.200 -0.062 0.000 2.351 57 E HA 0.348 4.698 4.350 0.000 0.000 0.266 57 E C -2.095 174.347 176.600 -0.264 0.000 1.031 57 E CA -1.191 55.137 56.400 -0.120 0.000 0.911 57 E CB 0.913 30.552 29.700 -0.102 0.000 0.986 57 E HN 0.305 nan 8.360 nan 0.000 0.446 58 P HA 0.154 nan 4.420 nan 0.000 0.296 58 P C -1.203 175.658 177.300 -0.730 0.000 1.310 58 P CA -0.613 62.145 63.100 -0.570 0.000 0.900 58 P CB 1.853 33.273 31.700 -0.467 0.000 1.111 59 T N 1.912 115.828 114.554 -1.064 0.000 2.881 59 T HA 0.532 4.882 4.350 0.000 0.000 0.291 59 T C -1.108 173.184 174.700 -0.680 0.000 0.990 59 T CA -0.442 61.169 62.100 -0.815 0.000 0.976 59 T CB 0.068 68.339 68.868 -0.995 0.000 0.970 59 T HN 0.139 nan 8.240 nan 0.000 0.438 60 Y N 2.305 122.534 120.300 -0.119 0.000 2.403 60 Y HA 0.681 5.231 4.550 0.000 0.000 0.323 60 Y C 0.928 176.887 175.900 0.100 0.000 1.226 60 Y CA -0.930 57.180 58.100 0.018 0.000 1.235 60 Y CB 1.178 39.679 38.460 0.069 0.000 1.248 60 Y HN 0.909 nan 8.280 nan 0.000 0.489 61 A N 0.971 124.007 122.820 0.360 0.000 2.316 61 A HA 0.231 4.551 4.320 0.000 0.000 0.284 61 A C 0.736 178.494 177.584 0.290 0.000 1.115 61 A CA -0.615 51.620 52.037 0.330 0.000 0.812 61 A CB 0.213 19.456 19.000 0.404 0.000 1.064 61 A HN 0.888 nan 8.150 nan 0.000 0.489 62 D N 0.973 121.481 120.400 0.181 0.000 2.170 62 D HA -0.175 4.465 4.640 0.000 0.000 0.193 62 D C 0.523 176.823 176.300 -0.001 0.000 1.004 62 D CA 1.974 56.030 54.000 0.093 0.000 0.860 62 D CB -0.090 40.749 40.800 0.065 0.000 0.931 62 D HN 0.619 nan 8.370 nan 0.000 0.448 63 D N -0.957 119.383 120.400 -0.101 0.000 2.378 63 D HA -0.048 4.592 4.640 0.000 0.000 0.227 63 D C 0.342 176.136 176.300 -0.843 0.000 1.012 63 D CA 0.262 53.996 54.000 -0.443 0.000 0.905 63 D CB -0.197 40.251 40.800 -0.587 0.000 0.895 63 D HN 0.271 nan 8.370 nan 0.000 0.532 64 F N 0.411 120.324 119.950 -0.062 0.000 2.881 64 F HA 0.235 4.762 4.527 0.000 0.000 0.343 64 F C 0.638 176.442 175.800 0.006 0.000 1.233 64 F CA -0.673 57.203 58.000 -0.208 0.000 1.262 64 F CB 0.442 39.185 39.000 -0.427 0.000 0.980 64 F HN -0.461 nan 8.300 nan 0.000 0.506 65 K N 0.313 120.776 120.400 0.105 0.000 2.118 65 K HA 0.703 5.023 4.320 0.000 0.000 0.267 65 K C 0.929 177.559 176.600 0.051 0.000 0.991 65 K CA 0.516 56.816 56.287 0.023 0.000 0.916 65 K CB 1.369 33.881 32.500 0.019 0.000 1.041 65 K HN 0.417 nan 8.250 nan 0.000 0.455 66 G N 2.629 111.399 108.800 -0.049 0.000 3.692 66 G HA2 -0.335 3.625 3.960 0.000 0.000 0.265 66 G HA3 -0.335 3.625 3.960 0.000 0.000 0.265 66 G C 0.797 175.655 174.900 -0.069 0.000 1.733 66 G CA -0.044 45.033 45.100 -0.038 0.000 1.144 66 G HN 0.556 nan 8.290 nan 0.000 0.602 67 R N 0.420 120.857 120.500 -0.105 0.000 2.328 67 R HA 0.202 4.542 4.340 0.000 0.000 0.207 67 R C 0.201 176.169 176.300 -0.553 0.000 1.056 67 R CA 0.693 56.582 56.100 -0.353 0.000 1.016 67 R CB -0.213 29.772 30.300 -0.526 0.000 0.872 67 R HN 0.276 nan 8.270 nan 0.000 0.471 68 F N 0.070 119.963 119.950 -0.095 0.000 2.450 68 F HA 0.572 5.099 4.527 0.000 0.000 0.332 68 F C 0.242 175.995 175.800 -0.079 0.000 1.093 68 F CA -1.180 56.782 58.000 -0.064 0.000 1.003 68 F CB 1.561 40.595 39.000 0.057 0.000 1.151 68 F HN -0.189 nan 8.300 nan 0.000 0.474 69 A N 2.798 125.791 122.820 0.287 0.000 2.455 69 A HA 0.818 5.138 4.320 0.000 0.000 0.300 69 A C -2.040 175.710 177.584 0.276 0.000 1.040 69 A CA -0.580 51.656 52.037 0.333 0.000 0.697 69 A CB 1.294 20.428 19.000 0.223 0.000 1.265 69 A HN 0.570 nan 8.150 nan 0.000 0.407 70 L N 2.170 123.562 121.223 0.281 0.000 2.325 70 L HA 0.751 5.091 4.340 0.000 0.000 0.281 70 L C 0.531 177.458 176.870 0.095 0.000 1.004 70 L CA 0.232 55.111 54.840 0.066 0.000 0.823 70 L CB 1.495 43.507 42.059 -0.078 0.000 1.236 70 L HN 0.960 nan 8.230 nan 0.000 0.415 71 S N 3.389 119.178 115.700 0.149 0.000 2.697 71 S HA 0.992 5.462 4.470 0.000 0.000 0.289 71 S C -1.040 173.736 174.600 0.292 0.000 1.149 71 S CA -0.789 57.517 58.200 0.176 0.000 0.850 71 S CB 2.188 65.467 63.200 0.132 0.000 1.151 71 S HN 0.450 nan 8.310 nan 0.000 0.491 72 L N -1.533 119.858 121.223 0.279 0.000 2.469 72 L HA 0.826 5.166 4.340 0.000 0.000 0.256 72 L C -1.516 175.518 176.870 0.273 0.000 1.006 72 L CA -0.574 54.459 54.840 0.322 0.000 0.832 72 L CB 1.594 43.864 42.059 0.352 0.000 1.421 72 L HN 0.721 nan 8.230 nan 0.000 0.410 73 D N 0.065 120.595 120.400 0.217 0.000 2.434 73 D HA 0.277 4.917 4.640 0.000 0.000 0.275 73 D C 0.380 176.678 176.300 -0.003 0.000 1.172 73 D CA -0.130 53.952 54.000 0.136 0.000 0.916 73 D CB 1.349 42.268 40.800 0.200 0.000 1.041 73 D HN 0.747 nan 8.370 nan 0.000 0.501 74 T N 0.451 115.050 114.554 0.076 0.000 2.778 74 T HA -0.191 4.160 4.350 0.000 0.000 0.269 74 T C 1.942 176.609 174.700 -0.055 0.000 1.050 74 T CA 1.983 64.124 62.100 0.068 0.000 1.137 74 T CB 0.014 68.988 68.868 0.177 0.000 0.860 74 T HN 0.518 nan 8.240 nan 0.000 0.468 75 S N 1.119 116.801 115.700 -0.029 0.000 2.442 75 S HA 0.081 4.551 4.470 0.000 0.000 0.236 75 S C 1.815 176.360 174.600 -0.091 0.000 1.007 75 S CA 0.849 59.024 58.200 -0.041 0.000 0.965 75 S CB -0.225 62.966 63.200 -0.014 0.000 0.773 75 S HN 0.495 nan 8.310 nan 0.000 0.504 76 A N 0.037 122.770 122.820 -0.146 0.000 2.538 76 A HA 0.667 4.988 4.320 0.000 0.000 0.269 76 A C 0.868 178.237 177.584 -0.358 0.000 1.231 76 A CA 0.174 52.103 52.037 -0.179 0.000 0.948 76 A CB -0.203 18.738 19.000 -0.099 0.000 1.110 76 A HN 0.625 nan 8.150 nan 0.000 0.529 77 S N 0.442 115.769 115.700 -0.622 0.000 3.550 77 S HA -0.132 4.338 4.470 0.000 0.000 0.372 77 S C 0.130 174.024 174.600 -1.175 0.000 0.966 77 S CA 1.198 58.621 58.200 -1.296 0.000 1.229 77 S CB -1.680 61.132 63.200 -0.647 0.000 0.917 77 S HN 0.737 nan 8.310 nan 0.000 0.496 78 T N 1.118 115.111 114.554 -0.934 0.000 2.886 78 T HA 0.736 5.086 4.350 0.000 0.000 0.292 78 T C -0.015 174.477 174.700 -0.348 0.000 1.012 78 T CA 0.092 61.882 62.100 -0.516 0.000 0.982 78 T CB 1.938 70.548 68.868 -0.431 0.000 1.018 78 T HN 0.556 nan 8.240 nan 0.000 0.451 79 A N 2.383 125.109 122.820 -0.156 0.000 2.330 79 A HA 0.922 5.243 4.320 0.000 0.000 0.329 79 A C -1.769 175.762 177.584 -0.089 0.000 1.135 79 A CA -0.617 51.490 52.037 0.117 0.000 0.817 79 A CB 0.915 20.177 19.000 0.437 0.000 1.269 79 A HN 0.775 nan 8.150 nan 0.000 0.469 80 Y N -0.697 119.807 120.300 0.341 0.000 2.524 80 Y HA 0.568 5.118 4.550 0.000 0.000 0.347 80 Y C -0.637 175.118 175.900 -0.242 0.000 1.005 80 Y CA -0.779 57.384 58.100 0.105 0.000 1.025 80 Y CB 2.266 40.754 38.460 0.048 0.000 1.275 80 Y HN 0.604 nan 8.280 nan 0.000 0.460 81 L N 3.540 124.510 121.223 -0.421 0.000 2.319 81 L HA 0.508 4.848 4.340 0.000 0.000 0.281 81 L C -1.275 175.445 176.870 -0.249 0.000 1.005 81 L CA -0.497 53.917 54.840 -0.710 0.000 0.828 81 L CB 0.728 41.925 42.059 -1.436 0.000 1.227 81 L HN 0.757 nan 8.230 nan 0.000 0.415 82 H N 5.440 124.392 119.070 -0.197 0.000 2.504 82 H HA 0.646 5.202 4.556 0.000 0.000 0.322 82 H C -1.264 173.958 175.328 -0.175 0.000 1.055 82 H CA -0.558 55.398 56.048 -0.153 0.000 1.231 82 H CB 0.878 30.576 29.762 -0.107 0.000 1.417 82 H HN 0.648 nan 8.280 nan 0.000 0.472 83 I N 5.528 125.704 120.570 -0.655 0.000 2.382 83 I HA 0.221 4.391 4.170 0.000 0.000 0.285 83 I C -0.195 175.450 176.117 -0.787 0.000 1.007 83 I CA -0.673 60.193 61.300 -0.724 0.000 1.142 83 I CB 1.369 39.082 38.000 -0.479 0.000 1.289 83 I HN 0.653 nan 8.210 nan 0.000 0.453 84 S N 4.100 119.312 115.700 -0.812 0.000 2.651 84 S HA 0.387 4.857 4.470 0.000 0.000 0.291 84 S C 0.284 174.691 174.600 -0.322 0.000 1.141 84 S CA -0.671 57.239 58.200 -0.483 0.000 1.027 84 S CB 1.543 64.579 63.200 -0.274 0.000 1.043 84 S HN 0.869 nan 8.310 nan 0.000 0.530 85 N N 0.145 118.728 118.700 -0.194 0.000 2.708 85 N HA -0.141 4.600 4.740 0.000 0.000 0.255 85 N C -0.937 174.491 175.510 -0.137 0.000 1.046 85 N CA -0.126 52.843 53.050 -0.135 0.000 0.715 85 N CB -1.178 37.237 38.487 -0.119 0.000 0.895 85 N HN 0.689 nan 8.380 nan 0.000 0.545 86 L N 0.923 122.072 121.223 -0.124 0.000 2.514 86 L HA 0.042 4.382 4.340 0.000 0.000 0.280 86 L C 0.739 177.593 176.870 -0.027 0.000 1.223 86 L CA 0.881 55.673 54.840 -0.080 0.000 0.864 86 L CB 0.350 42.378 42.059 -0.052 0.000 1.118 86 L HN 0.231 nan 8.230 nan 0.000 0.494 87 K N 1.877 122.283 120.400 0.010 0.000 2.395 87 K HA 0.322 4.642 4.320 0.000 0.000 0.247 87 K C 0.343 176.986 176.600 0.072 0.000 0.973 87 K CA -1.014 55.294 56.287 0.035 0.000 0.828 87 K CB 1.427 33.949 32.500 0.037 0.000 1.272 87 K HN 0.370 nan 8.250 nan 0.000 0.439 88 N N 1.422 120.164 118.700 0.070 0.000 2.192 88 N HA -0.183 4.558 4.740 0.000 0.000 0.188 88 N C 0.717 176.294 175.510 0.110 0.000 1.013 88 N CA 1.516 54.619 53.050 0.089 0.000 0.863 88 N CB 0.070 38.600 38.487 0.072 0.000 0.990 88 N HN 0.514 nan 8.380 nan 0.000 0.430 89 E N 0.835 121.100 120.200 0.108 0.000 2.401 89 E HA -0.101 4.250 4.350 0.000 0.000 0.199 89 E C 0.832 177.547 176.600 0.192 0.000 1.023 89 E CA 0.684 57.162 56.400 0.129 0.000 0.859 89 E CB -0.107 29.662 29.700 0.115 0.000 0.780 89 E HN 0.353 nan 8.360 nan 0.000 0.523 90 D N -0.315 120.212 120.400 0.213 0.000 2.348 90 D HA -0.043 4.597 4.640 0.000 0.000 0.211 90 D C 0.448 176.935 176.300 0.312 0.000 0.998 90 D CA 0.505 54.697 54.000 0.319 0.000 0.873 90 D CB -0.112 40.846 40.800 0.263 0.000 0.925 90 D HN 0.147 nan 8.370 nan 0.000 0.524 91 T N -0.158 114.520 114.554 0.207 0.000 2.799 91 T HA 0.478 4.829 4.350 0.000 0.000 0.296 91 T C -0.064 174.718 174.700 0.136 0.000 0.947 91 T CA -0.102 62.109 62.100 0.185 0.000 1.141 91 T CB 0.669 69.629 68.868 0.152 0.000 0.891 91 T HN 0.126 nan 8.240 nan 0.000 0.533 92 A N 3.789 126.669 122.820 0.100 0.000 2.462 92 A HA 0.626 4.946 4.320 0.000 0.000 0.299 92 A C -0.425 177.060 177.584 -0.164 0.000 1.047 92 A CA -0.963 51.034 52.037 -0.066 0.000 0.581 92 A CB 0.448 19.341 19.000 -0.178 0.000 1.466 92 A HN 0.762 nan 8.150 nan 0.000 0.616 93 T N 0.918 115.300 114.554 -0.287 0.000 2.797 93 T HA 0.652 5.002 4.350 0.000 0.000 0.279 93 T C -1.479 172.933 174.700 -0.480 0.000 0.991 93 T CA 0.230 62.158 62.100 -0.287 0.000 0.979 93 T CB 0.380 69.114 68.868 -0.224 0.000 0.943 93 T HN 0.364 nan 8.240 nan 0.000 0.444 94 Y N 1.883 122.117 120.300 -0.110 0.000 2.409 94 Y HA 0.678 5.228 4.550 0.000 0.000 0.339 94 Y C -0.340 175.521 175.900 -0.066 0.000 1.033 94 Y CA -1.131 57.010 58.100 0.068 0.000 1.094 94 Y CB 1.159 39.743 38.460 0.208 0.000 1.210 94 Y HN 0.540 nan 8.280 nan 0.000 0.456 95 F N 1.276 121.493 119.950 0.446 0.000 2.577 95 F HA 0.666 5.193 4.527 0.000 0.000 0.318 95 F C -0.287 175.529 175.800 0.028 0.000 1.065 95 F CA -1.161 57.021 58.000 0.303 0.000 0.929 95 F CB 1.481 40.755 39.000 0.457 0.000 1.237 95 F HN 0.550 nan 8.300 nan 0.000 0.468 96 c N 0.820 119.348 118.600 -0.120 0.000 2.454 96 c HA 1.024 5.594 4.570 0.000 0.000 0.336 96 c C -0.344 173.447 174.090 -0.498 0.000 1.189 96 c CA -0.826 55.060 56.329 -0.739 0.000 1.877 96 c CB 0.571 42.374 42.510 -1.177 0.000 2.348 96 c HN 1.108 nan 8.230 nan 0.000 0.508 97 A N 2.062 124.518 122.820 -0.607 0.000 2.572 97 A HA 0.938 5.259 4.320 0.000 0.000 0.295 97 A C -0.991 176.324 177.584 -0.449 0.000 1.072 97 A CA -0.566 51.029 52.037 -0.737 0.000 0.691 97 A CB 1.593 19.718 19.000 -1.459 0.000 1.291 97 A HN 1.122 nan 8.150 nan 0.000 0.404 98 R N 0.947 121.174 120.500 -0.454 0.000 2.621 98 R HA 0.564 4.904 4.340 0.000 0.000 0.284 98 R C 0.566 176.561 176.300 -0.509 0.000 0.998 98 R CA 0.581 56.457 56.100 -0.373 0.000 0.895 98 R CB 1.554 31.619 30.300 -0.392 0.000 1.195 98 R HN 2.521 nan 8.270 nan 0.000 0.450 99 G N 2.441 110.954 108.800 -0.478 0.000 2.596 99 G HA2 -0.326 3.634 3.960 0.000 0.000 0.295 99 G HA3 -0.326 3.634 3.960 0.000 0.000 0.295 99 G C -0.158 174.523 174.900 -0.365 0.000 1.240 99 G CA 0.238 45.043 45.100 -0.491 0.000 0.985 99 G HN 0.453 nan 8.290 nan 0.000 0.555 100 L N 1.720 122.768 121.223 -0.291 0.000 2.749 100 L HA 0.308 4.648 4.340 0.000 0.000 0.242 100 L C 1.788 178.597 176.870 -0.102 0.000 1.103 100 L CA 1.732 56.465 54.840 -0.178 0.000 0.906 100 L CB 0.251 42.232 42.059 -0.130 0.000 1.228 100 L HN 0.768 nan 8.230 nan 0.000 0.517 101 D N -2.336 117.969 120.400 -0.158 0.000 2.462 101 D HA 0.163 4.803 4.640 0.000 0.000 0.221 101 D C -0.188 176.075 176.300 -0.061 0.000 1.173 101 D CA 0.100 54.050 54.000 -0.082 0.000 0.831 101 D CB 0.375 41.111 40.800 -0.108 0.000 1.001 101 D HN 0.011 nan 8.370 nan 0.000 0.499 102 S N -0.074 115.552 115.700 -0.124 0.000 2.571 102 S HA 0.576 5.046 4.470 0.000 0.000 0.284 102 S C -1.470 173.046 174.600 -0.140 0.000 1.128 102 S CA -0.834 57.309 58.200 -0.096 0.000 0.970 102 S CB 1.186 64.255 63.200 -0.218 0.000 1.039 102 S HN 0.189 nan 8.310 nan 0.000 0.485 103 W N 0.879 122.125 121.300 -0.091 0.000 3.138 103 W HA 0.639 5.299 4.660 0.000 0.000 0.331 103 W C 0.528 177.060 176.519 0.023 0.000 1.166 103 W CA -0.503 56.808 57.345 -0.056 0.000 1.212 103 W CB 1.396 30.792 29.460 -0.106 0.000 1.399 103 W HN 0.904 nan 8.180 nan 0.000 0.514 104 G N 1.416 110.393 108.800 0.294 0.000 2.653 104 G HA2 0.206 4.166 3.960 0.000 0.000 0.265 104 G HA3 0.206 4.166 3.960 0.000 0.000 0.265 104 G C 0.680 175.795 174.900 0.360 0.000 1.237 104 G CA -0.289 44.955 45.100 0.240 0.000 0.946 104 G HN 0.530 nan 8.290 nan 0.000 0.522 105 Q N -0.283 119.662 119.800 0.242 0.000 2.451 105 Q HA 0.235 4.575 4.340 0.000 0.000 0.206 105 Q C 0.871 177.000 176.000 0.216 0.000 0.947 105 Q CA 0.894 56.840 55.803 0.237 0.000 0.937 105 Q CB -0.354 28.461 28.738 0.129 0.000 1.025 105 Q HN 1.786 nan 8.270 nan 0.000 0.511 106 G N 1.074 109.926 108.800 0.087 0.000 2.716 106 G HA2 -0.164 3.796 3.960 0.000 0.000 0.686 106 G HA3 -0.164 3.796 3.960 0.000 0.000 0.686 106 G C -0.614 174.168 174.900 -0.198 0.000 1.337 106 G CA -0.145 44.683 45.100 -0.454 0.000 0.829 106 G HN 0.663 nan 8.290 nan 0.000 0.599 107 T N -1.441 113.023 114.554 -0.150 0.000 2.879 107 T HA 0.695 5.046 4.350 0.000 0.000 0.290 107 T C 0.164 174.889 174.700 0.041 0.000 0.993 107 T CA 0.591 62.692 62.100 0.001 0.000 0.975 107 T CB 1.735 70.661 68.868 0.096 0.000 0.981 107 T HN 1.912 nan 8.240 nan 0.000 0.439 108 S N 3.169 118.884 115.700 0.024 0.000 2.499 108 S HA 0.557 5.027 4.470 0.000 0.000 0.275 108 S C -0.294 174.369 174.600 0.105 0.000 1.257 108 S CA -0.498 57.730 58.200 0.047 0.000 1.050 108 S CB -0.036 63.171 63.200 0.012 0.000 0.937 108 S HN 0.702 nan 8.310 nan 0.000 0.490 109 V N 5.442 125.460 119.914 0.173 0.000 2.448 109 V HA 0.467 4.587 4.120 0.000 0.000 0.295 109 V C -0.070 176.114 176.094 0.151 0.000 1.025 109 V CA -0.656 61.751 62.300 0.179 0.000 0.859 109 V CB 1.985 33.979 31.823 0.285 0.000 0.988 109 V HN 0.936 nan 8.190 nan 0.000 0.431 110 T N 4.309 118.930 114.554 0.112 0.000 2.786 110 T HA 0.513 4.863 4.350 0.000 0.000 0.283 110 T C -0.383 174.402 174.700 0.141 0.000 0.992 110 T CA -0.378 61.795 62.100 0.122 0.000 0.954 110 T CB 1.535 70.451 68.868 0.081 0.000 0.934 110 T HN 0.315 nan 8.240 nan 0.000 0.440 111 V N 3.424 123.430 119.914 0.154 0.000 2.370 111 V HA 0.796 4.916 4.120 0.000 0.000 0.279 111 V C 0.138 176.328 176.094 0.160 0.000 1.029 111 V CA -0.212 62.168 62.300 0.134 0.000 0.870 111 V CB 1.185 33.071 31.823 0.105 0.000 0.984 111 V HN 0.974 nan 8.190 nan 0.000 0.451 112 S N 3.101 118.897 115.700 0.159 0.000 2.597 112 S HA 0.339 4.810 4.470 0.000 0.000 0.274 112 S C 0.487 175.130 174.600 0.071 0.000 1.132 112 S CA 0.013 58.295 58.200 0.136 0.000 0.835 112 S CB 2.028 65.388 63.200 0.267 0.000 1.092 112 S HN 0.514 nan 8.310 nan 0.000 0.457 113 S N 1.253 116.943 115.700 -0.017 0.000 2.486 113 S HA 0.385 4.855 4.470 0.000 0.000 0.220 113 S C 1.055 175.592 174.600 -0.105 0.000 1.011 113 S CA 0.415 58.590 58.200 -0.043 0.000 0.921 113 S CB -0.237 62.931 63.200 -0.053 0.000 0.785 113 S HN 1.083 nan 8.310 nan 0.000 0.517 114 A N 2.393 125.053 122.820 -0.267 0.000 2.536 114 A HA 0.312 4.632 4.320 0.000 0.000 0.234 114 A C 0.223 177.684 177.584 -0.204 0.000 1.076 114 A CA 0.053 51.807 52.037 -0.473 0.000 0.769 114 A CB 0.013 18.231 19.000 -1.303 0.000 1.020 114 A HN 0.379 nan 8.150 nan 0.000 0.508 115 K N 0.496 120.837 120.400 -0.098 0.000 2.259 115 K HA 0.596 4.916 4.320 0.000 0.000 0.252 115 K C -0.340 176.403 176.600 0.239 0.000 0.936 115 K CA -0.445 55.900 56.287 0.097 0.000 0.810 115 K CB 0.452 32.980 32.500 0.047 0.000 1.143 115 K HN 0.386 nan 8.250 nan 0.000 0.427 116 T N 2.413 117.147 114.554 0.299 0.000 2.872 116 T HA 0.043 4.393 4.350 0.000 0.000 0.292 116 T C -0.359 174.500 174.700 0.265 0.000 1.036 116 T CA 0.445 62.729 62.100 0.307 0.000 1.136 116 T CB -0.258 68.700 68.868 0.151 0.000 1.052 116 T HN 0.631 nan 8.240 nan 0.000 0.512 117 T N 5.967 120.735 114.554 0.356 0.000 3.237 117 T HA 0.399 4.749 4.350 0.000 0.000 0.319 117 T C -2.599 172.316 174.700 0.359 0.000 1.037 117 T CA -0.991 61.276 62.100 0.278 0.000 1.048 117 T CB 2.107 71.112 68.868 0.227 0.000 1.081 117 T HN 0.337 nan 8.240 nan 0.000 0.455 118 P HA 0.296 nan 4.420 nan 0.000 0.272 118 P C -2.564 174.819 177.300 0.140 0.000 1.240 118 P CA -1.258 62.010 63.100 0.279 0.000 0.791 118 P CB 0.015 31.816 31.700 0.168 0.000 0.978 119 P HA 0.132 nan 4.420 nan 0.000 0.289 119 P C -0.542 176.716 177.300 -0.069 0.000 1.299 119 P CA -0.285 62.797 63.100 -0.030 0.000 0.766 119 P CB 0.458 32.014 31.700 -0.239 0.000 1.226 120 S N -0.763 114.851 115.700 -0.144 0.000 2.317 120 S HA 0.194 4.664 4.470 0.000 0.000 0.144 120 S C -0.357 173.849 174.600 -0.657 0.000 1.660 120 S CA -0.547 57.429 58.200 -0.372 0.000 1.273 120 S CB -0.203 62.795 63.200 -0.338 0.000 1.330 120 S HN 0.177 nan 8.310 nan 0.000 0.395 121 V N 3.368 123.042 119.914 -0.401 0.000 2.486 121 V HA -0.025 4.095 4.120 0.000 0.000 0.290 121 V C -0.554 175.343 176.094 -0.328 0.000 0.991 121 V CA 0.655 62.778 62.300 -0.295 0.000 1.142 121 V CB -1.138 30.571 31.823 -0.190 0.000 0.926 121 V HN 0.637 nan 8.190 nan 0.000 0.472 122 Y N 6.964 127.279 120.300 0.024 0.000 2.328 122 Y HA 0.417 4.967 4.550 0.000 0.000 0.337 122 Y C -1.668 174.259 175.900 0.046 0.000 0.966 122 Y CA -2.880 55.241 58.100 0.035 0.000 1.136 122 Y CB 1.704 40.188 38.460 0.039 0.000 1.170 122 Y HN 0.455 nan 8.280 nan 0.000 0.470 123 P HA 0.041 nan 4.420 nan 0.000 0.267 123 P C -0.899 176.490 177.300 0.147 0.000 1.200 123 P CA 0.199 63.393 63.100 0.156 0.000 0.772 123 P CB 1.400 33.187 31.700 0.146 0.000 0.855 124 L N 2.181 123.480 121.223 0.126 0.000 2.342 124 L HA 0.682 5.022 4.340 0.000 0.000 0.276 124 L C 0.134 177.022 176.870 0.030 0.000 0.997 124 L CA -0.566 54.324 54.840 0.082 0.000 0.838 124 L CB 1.571 43.681 42.059 0.085 0.000 1.224 124 L HN 0.442 nan 8.230 nan 0.000 0.416 125 A N 3.650 126.492 122.820 0.036 0.000 2.515 125 A HA 0.785 5.106 4.320 0.000 0.000 0.298 125 A C -1.972 175.641 177.584 0.049 0.000 1.059 125 A CA -1.142 50.902 52.037 0.012 0.000 0.698 125 A CB 1.333 20.394 19.000 0.101 0.000 1.289 125 A HN 0.583 nan 8.150 nan 0.000 0.404 126 P HA -0.074 nan 4.420 nan 0.000 0.222 126 P C 0.807 178.148 177.300 0.069 0.000 1.147 126 P CA 2.590 65.728 63.100 0.062 0.000 0.958 126 P CB -0.080 31.682 31.700 0.103 0.000 0.788 127 G N -1.934 106.925 108.800 0.098 0.000 3.190 127 G HA2 -0.064 3.896 3.960 0.000 0.000 0.686 127 G HA3 -0.064 3.896 3.960 0.000 0.000 0.686 127 G C 0.016 174.953 174.900 0.063 0.000 1.033 127 G CA -0.860 44.285 45.100 0.075 0.000 0.797 127 G HN 0.645 nan 8.290 nan 0.000 0.567 128 C N 1.603 120.936 119.300 0.056 0.000 2.348 128 C HA 0.491 4.952 4.460 0.000 0.000 0.391 128 C C 2.057 177.067 174.990 0.033 0.000 1.463 128 C CA 0.916 59.959 59.018 0.042 0.000 1.550 128 C CB -0.017 27.742 27.740 0.032 0.000 2.539 128 C HN 2.924 nan 8.230 nan 0.000 0.588 129 G N 2.273 111.091 108.800 0.029 0.000 2.176 129 G HA2 -0.230 3.730 3.960 0.000 0.000 0.232 129 G HA3 -0.230 3.730 3.960 0.000 0.000 0.232 129 G C 0.013 174.928 174.900 0.024 0.000 0.986 129 G CA 0.814 45.928 45.100 0.023 0.000 0.643 129 G HN 0.893 nan 8.290 nan 0.000 0.522 130 D N -0.526 119.893 120.400 0.032 0.000 2.101 130 D HA 0.549 5.189 4.640 0.000 0.000 0.286 130 D C 0.796 177.114 176.300 0.030 0.000 1.145 130 D CA 1.976 55.995 54.000 0.031 0.000 0.883 130 D CB 0.465 41.288 40.800 0.038 0.000 0.935 130 D HN 0.666 nan 8.370 nan 0.000 0.313 131 T N -1.121 113.456 114.554 0.038 0.000 3.353 131 T HA 0.197 4.547 4.350 0.000 0.000 0.420 131 T C -1.548 173.178 174.700 0.042 0.000 1.673 131 T CA -0.322 61.800 62.100 0.035 0.000 1.085 131 T CB -0.360 68.523 68.868 0.025 0.000 1.616 131 T HN 0.281 nan 8.240 nan 0.000 0.467 132 T N 1.779 116.360 114.554 0.046 0.000 2.794 132 T HA 0.580 4.930 4.350 0.000 0.000 0.296 132 T C 0.985 175.706 174.700 0.035 0.000 0.949 132 T CA 0.047 62.178 62.100 0.052 0.000 1.101 132 T CB 1.193 70.099 68.868 0.063 0.000 0.905 132 T HN 1.123 nan 8.240 nan 0.000 0.516 133 G N 1.189 110.007 108.800 0.030 0.000 4.699 133 G HA2 0.420 4.381 3.960 0.000 0.000 0.308 133 G HA3 0.420 4.381 3.960 0.000 0.000 0.308 133 G C 0.528 175.439 174.900 0.018 0.000 1.399 133 G CA -0.023 45.090 45.100 0.021 0.000 1.221 133 G HN 1.342 nan 8.290 nan 0.000 0.596 134 S N -0.658 115.054 115.700 0.021 0.000 1.906 134 S HA -0.239 4.231 4.470 0.000 0.000 0.229 134 S C 0.909 175.521 174.600 0.019 0.000 1.003 134 S CA 1.895 60.106 58.200 0.018 0.000 1.559 134 S CB -1.331 61.876 63.200 0.011 0.000 2.023 134 S HN 0.933 nan 8.310 nan 0.000 0.555 135 S N 0.026 115.735 115.700 0.015 0.000 2.599 135 S HA 0.819 5.290 4.470 0.000 0.000 0.287 135 S C -0.799 173.806 174.600 0.009 0.000 1.105 135 S CA 0.015 58.218 58.200 0.006 0.000 0.899 135 S CB 2.074 65.269 63.200 -0.010 0.000 1.100 135 S HN 1.273 nan 8.310 nan 0.000 0.482 136 V N 1.447 121.356 119.914 -0.008 0.000 2.760 136 V HA 0.724 4.844 4.120 0.000 0.000 0.309 136 V C -1.174 174.857 176.094 -0.106 0.000 1.077 136 V CA -0.115 62.170 62.300 -0.024 0.000 0.910 136 V CB 2.125 33.971 31.823 0.039 0.000 1.008 136 V HN 0.921 nan 8.190 nan 0.000 0.424 137 T N 7.953 122.437 114.554 -0.116 0.000 2.797 137 T HA 0.717 5.067 4.350 0.000 0.000 0.279 137 T C -0.532 174.037 174.700 -0.218 0.000 0.991 137 T CA -0.220 61.785 62.100 -0.159 0.000 0.979 137 T CB 1.061 69.881 68.868 -0.080 0.000 0.943 137 T HN 0.597 nan 8.240 nan 0.000 0.444 138 L N 1.547 122.580 121.223 -0.316 0.000 2.303 138 L HA 0.951 5.291 4.340 0.000 0.000 0.256 138 L C 0.479 177.204 176.870 -0.241 0.000 1.034 138 L CA -0.880 53.763 54.840 -0.328 0.000 0.832 138 L CB 2.459 44.191 42.059 -0.544 0.000 1.403 138 L HN 0.847 nan 8.230 nan 0.000 0.419 139 G N -0.713 108.076 108.800 -0.018 0.000 2.554 139 G HA2 0.563 4.523 3.960 0.000 0.000 0.306 139 G HA3 0.563 4.523 3.960 0.000 0.000 0.306 139 G C -2.235 172.911 174.900 0.411 0.000 1.320 139 G CA -0.334 44.920 45.100 0.257 0.000 0.800 139 G HN 0.596 nan 8.290 nan 0.000 0.481 140 c N -0.761 118.079 118.600 0.400 0.000 2.797 140 c HA 0.746 5.317 4.570 0.000 0.000 0.306 140 c C -0.848 173.347 174.090 0.176 0.000 1.207 140 c CA -0.577 55.883 56.329 0.218 0.000 1.507 140 c CB 1.196 43.740 42.510 0.056 0.000 2.028 140 c HN 0.746 nan 8.230 nan 0.000 0.475 141 L N 3.384 124.702 121.223 0.159 0.000 2.296 141 L HA 0.708 5.049 4.340 0.000 0.000 0.286 141 L C -0.559 176.397 176.870 0.144 0.000 1.023 141 L CA 0.041 54.986 54.840 0.175 0.000 0.812 141 L CB 1.524 43.717 42.059 0.223 0.000 1.223 141 L HN 0.514 nan 8.230 nan 0.000 0.421 142 V N 5.871 125.867 119.914 0.137 0.000 2.250 142 V HA 0.388 4.508 4.120 0.000 0.000 0.268 142 V C 0.178 176.423 176.094 0.251 0.000 1.043 142 V CA -0.712 61.647 62.300 0.100 0.000 0.814 142 V CB 0.585 32.414 31.823 0.009 0.000 1.072 142 V HN 0.735 nan 8.190 nan 0.000 0.451 143 K N 2.460 122.999 120.400 0.232 0.000 2.095 143 K HA 0.617 4.937 4.320 0.000 0.000 0.252 143 K C 0.986 177.734 176.600 0.245 0.000 0.977 143 K CA 0.230 56.671 56.287 0.256 0.000 0.900 143 K CB 1.452 34.123 32.500 0.284 0.000 1.060 143 K HN 0.793 nan 8.250 nan 0.000 0.449 144 G N 2.545 111.450 108.800 0.175 0.000 2.366 144 G HA2 -0.277 3.683 3.960 0.000 0.000 0.299 144 G HA3 -0.277 3.683 3.960 0.000 0.000 0.299 144 G C -0.611 174.398 174.900 0.182 0.000 1.020 144 G CA 1.287 46.465 45.100 0.129 0.000 1.026 144 G HN 0.653 nan 8.290 nan 0.000 0.512 145 Y N -2.461 117.898 120.300 0.099 0.000 2.675 145 Y HA 0.907 5.457 4.550 0.000 0.000 0.328 145 Y C -0.417 175.663 175.900 0.299 0.000 1.092 145 Y CA -2.987 55.174 58.100 0.102 0.000 1.190 145 Y CB 1.380 39.757 38.460 -0.138 0.000 1.350 145 Y HN 0.571 nan 8.280 nan 0.000 0.525 146 F N 1.337 121.497 119.950 0.351 0.000 2.714 146 F HA 0.484 5.012 4.527 0.000 0.000 0.313 146 F C -3.035 173.063 175.800 0.496 0.000 1.104 146 F CA -1.656 56.548 58.000 0.340 0.000 1.005 146 F CB 1.707 40.766 39.000 0.098 0.000 1.268 146 F HN 0.485 nan 8.300 nan 0.000 0.449 147 P HA 0.185 nan 4.420 nan 0.000 0.323 147 P C -0.779 176.476 177.300 -0.075 0.000 1.309 147 P CA -0.050 62.366 63.100 -1.139 0.000 0.739 147 P CB 0.791 31.874 31.700 -1.028 0.000 1.454 148 E N -0.502 119.604 120.200 -0.155 0.000 2.392 148 E HA 0.280 4.630 4.350 0.000 0.000 0.259 148 E C -0.415 176.185 176.600 0.001 0.000 1.108 148 E CA 0.369 56.649 56.400 -0.199 0.000 0.916 148 E CB -0.004 29.421 29.700 -0.457 0.000 0.989 148 E HN 0.513 nan 8.360 nan 0.000 0.432 149 S N 0.094 115.810 115.700 0.027 0.000 2.781 149 S HA -0.006 4.464 4.470 0.000 0.000 0.861 149 S C -1.231 173.383 174.600 0.024 0.000 0.712 149 S CA 0.146 58.359 58.200 0.023 0.000 1.587 149 S CB -1.414 61.801 63.200 0.026 0.000 1.129 149 S HN 0.802 nan 8.310 nan 0.000 0.528 150 V N 1.956 121.830 119.914 -0.067 0.000 3.077 150 V HA 0.950 5.070 4.120 0.000 0.000 0.299 150 V C -0.342 175.685 176.094 -0.113 0.000 1.276 150 V CA -0.304 61.901 62.300 -0.158 0.000 0.993 150 V CB 1.990 33.547 31.823 -0.443 0.000 1.076 150 V HN 0.899 nan 8.190 nan 0.000 0.434 151 T N 3.271 117.760 114.554 -0.108 0.000 2.833 151 T HA 0.626 4.976 4.350 0.000 0.000 0.297 151 T C -0.450 174.173 174.700 -0.128 0.000 1.015 151 T CA -0.406 61.640 62.100 -0.090 0.000 0.963 151 T CB 1.304 70.134 68.868 -0.063 0.000 0.955 151 T HN 0.832 nan 8.240 nan 0.000 0.449 152 V N 4.937 124.774 119.914 -0.129 0.000 2.370 152 V HA 0.598 4.718 4.120 0.000 0.000 0.279 152 V C 0.483 176.442 176.094 -0.226 0.000 1.029 152 V CA -0.620 61.549 62.300 -0.220 0.000 0.870 152 V CB 1.010 32.728 31.823 -0.175 0.000 0.984 152 V HN 1.073 nan 8.190 nan 0.000 0.451 153 T N 1.031 115.383 114.554 -0.337 0.000 2.907 153 T HA 0.754 5.104 4.350 0.000 0.000 0.292 153 T C -1.162 173.318 174.700 -0.368 0.000 1.043 153 T CA -0.753 61.221 62.100 -0.210 0.000 1.003 153 T CB 1.795 70.610 68.868 -0.087 0.000 1.084 153 T HN 0.477 nan 8.240 nan 0.000 0.483 154 W N 0.410 121.695 121.300 -0.025 0.000 2.799 154 W HA 0.668 5.328 4.660 0.000 0.000 0.349 154 W C -0.721 175.790 176.519 -0.014 0.000 1.100 154 W CA -0.713 56.620 57.345 -0.022 0.000 1.174 154 W CB 1.449 30.889 29.460 -0.033 0.000 1.427 154 W HN 0.608 nan 8.180 nan 0.000 0.547 155 N N 1.056 119.906 118.700 0.250 0.000 2.558 155 N HA 0.482 5.222 4.740 0.000 0.000 0.285 155 N C -1.076 174.526 175.510 0.154 0.000 1.112 155 N CA -0.585 52.553 53.050 0.147 0.000 0.857 155 N CB 1.761 40.303 38.487 0.092 0.000 1.376 155 N HN 0.382 nan 8.380 nan 0.000 0.526 156 S N -0.216 115.555 115.700 0.118 0.000 2.745 156 S HA 0.812 5.282 4.470 0.000 0.000 0.306 156 S C 0.109 174.754 174.600 0.075 0.000 1.137 156 S CA -1.035 57.226 58.200 0.101 0.000 0.900 156 S CB 1.259 64.494 63.200 0.057 0.000 1.176 156 S HN 0.364 nan 8.310 nan 0.000 0.520 157 G N 0.187 109.036 108.800 0.081 0.000 2.349 157 G HA2 0.478 4.438 3.960 0.000 0.000 0.281 157 G HA3 0.478 4.438 3.960 0.000 0.000 0.281 157 G C -0.005 174.920 174.900 0.041 0.000 1.182 157 G CA 0.295 45.432 45.100 0.063 0.000 0.899 157 G HN 1.723 nan 8.290 nan 0.000 0.455 158 S N 0.849 116.566 115.700 0.028 0.000 3.223 158 S HA -0.196 4.275 4.470 0.000 0.000 0.856 158 S C 0.501 175.104 174.600 0.004 0.000 1.079 158 S CA -0.324 57.885 58.200 0.015 0.000 1.166 158 S CB -0.961 62.247 63.200 0.013 0.000 0.818 158 S HN 1.252 nan 8.310 nan 0.000 0.256 159 L N 4.237 125.459 121.223 -0.003 0.000 2.972 159 L HA -0.163 4.177 4.340 0.000 0.000 0.312 159 L C 1.700 178.552 176.870 -0.031 0.000 1.169 159 L CA 0.947 55.779 54.840 -0.013 0.000 0.873 159 L CB -0.398 41.651 42.059 -0.017 0.000 1.237 159 L HN 0.867 nan 8.230 nan 0.000 0.510 160 S N 1.092 116.771 115.700 -0.035 0.000 2.500 160 S HA 0.018 4.488 4.470 0.000 0.000 0.174 160 S C 1.453 175.995 174.600 -0.097 0.000 0.857 160 S CA 0.274 58.430 58.200 -0.073 0.000 0.905 160 S CB -0.085 63.082 63.200 -0.054 0.000 0.819 160 S HN 0.994 nan 8.310 nan 0.000 0.557 161 S N 1.474 117.127 115.700 -0.077 0.000 2.737 161 S HA -0.291 4.180 4.470 0.000 0.000 0.276 161 S C 1.075 175.582 174.600 -0.156 0.000 1.330 161 S CA 1.468 59.616 58.200 -0.087 0.000 1.391 161 S CB -2.918 60.244 63.200 -0.063 0.000 1.758 161 S HN 1.664 nan 8.310 nan 0.000 0.734 162 S N 0.548 116.123 115.700 -0.208 0.000 2.942 162 S HA 0.516 4.986 4.470 0.000 0.000 0.244 162 S C 0.257 174.601 174.600 -0.428 0.000 1.011 162 S CA 0.011 58.026 58.200 -0.309 0.000 1.102 162 S CB -0.253 62.788 63.200 -0.264 0.000 0.812 162 S HN 0.643 nan 8.310 nan 0.000 0.486 163 V N 3.306 123.021 119.914 -0.332 0.000 2.432 163 V HA 0.287 4.408 4.120 0.000 0.000 0.271 163 V C -0.163 175.785 176.094 -0.244 0.000 1.046 163 V CA -0.416 61.726 62.300 -0.264 0.000 0.945 163 V CB 0.299 32.089 31.823 -0.055 0.000 0.992 163 V HN 0.550 nan 8.190 nan 0.000 0.471 164 H N 2.395 121.376 119.070 -0.148 0.000 2.539 164 H HA 0.436 4.992 4.556 0.000 0.000 0.332 164 H C -0.126 174.962 175.328 -0.401 0.000 1.031 164 H CA -0.439 55.420 56.048 -0.316 0.000 1.206 164 H CB 1.840 31.378 29.762 -0.373 0.000 1.446 164 H HN 0.528 nan 8.280 nan 0.000 0.496 165 T N 5.485 119.878 114.554 -0.269 0.000 2.756 165 T HA 0.286 4.636 4.350 0.000 0.000 0.290 165 T C 0.003 174.493 174.700 -0.351 0.000 0.985 165 T CA -0.491 61.496 62.100 -0.188 0.000 0.955 165 T CB -0.214 68.630 68.868 -0.040 0.000 0.930 165 T HN 0.185 nan 8.240 nan 0.000 0.451 166 F N 4.602 124.603 119.950 0.084 0.000 2.420 166 F HA 0.381 4.908 4.527 0.000 0.000 0.352 166 F C -1.776 174.054 175.800 0.050 0.000 1.108 166 F CA -2.583 55.449 58.000 0.054 0.000 1.162 166 F CB 0.263 39.296 39.000 0.055 0.000 1.118 166 F HN 0.330 nan 8.300 nan 0.000 0.510 167 P HA 0.130 nan 4.420 nan 0.000 0.267 167 P C -0.724 176.647 177.300 0.118 0.000 1.200 167 P CA -0.226 62.934 63.100 0.101 0.000 0.772 167 P CB 0.584 32.325 31.700 0.068 0.000 0.855 168 A N 2.599 125.457 122.820 0.064 0.000 2.407 168 A HA 0.430 4.751 4.320 0.000 0.000 0.248 168 A C -0.564 177.075 177.584 0.091 0.000 1.082 168 A CA 0.209 52.285 52.037 0.064 0.000 0.785 168 A CB -0.375 18.577 19.000 -0.079 0.000 1.020 168 A HN 0.450 nan 8.150 nan 0.000 0.489 169 L N 1.170 122.486 121.223 0.154 0.000 2.354 169 L HA 0.468 4.808 4.340 0.000 0.000 0.269 169 L C -0.655 176.352 176.870 0.227 0.000 1.005 169 L CA -0.527 54.411 54.840 0.165 0.000 0.819 169 L CB 1.806 43.926 42.059 0.102 0.000 1.311 169 L HN 0.618 nan 8.230 nan 0.000 0.423 170 L N 3.132 124.460 121.223 0.176 0.000 2.268 170 L HA 0.458 4.798 4.340 0.000 0.000 0.289 170 L C -0.469 176.387 176.870 -0.025 0.000 1.064 170 L CA -0.123 54.729 54.840 0.021 0.000 0.824 170 L CB 0.591 42.630 42.059 -0.034 0.000 1.202 170 L HN 0.687 nan 8.230 nan 0.000 0.433 171 Q N 3.415 123.186 119.800 -0.047 0.000 2.368 171 Q HA 0.469 4.809 4.340 0.000 0.000 0.263 171 Q C 0.119 176.080 176.000 -0.063 0.000 1.009 171 Q CA 0.035 55.818 55.803 -0.034 0.000 0.818 171 Q CB 1.004 29.740 28.738 -0.002 0.000 1.239 171 Q HN 0.688 nan 8.270 nan 0.000 0.464 172 S N 2.447 118.110 115.700 -0.062 0.000 3.484 172 S HA -0.187 4.283 4.470 0.000 0.000 0.384 172 S C 1.021 175.556 174.600 -0.108 0.000 0.932 172 S CA 0.936 59.094 58.200 -0.069 0.000 1.293 172 S CB -2.379 60.794 63.200 -0.045 0.000 0.919 172 S HN 2.122 nan 8.310 nan 0.000 0.540 173 G N 0.270 108.980 108.800 -0.150 0.000 2.302 173 G HA2 -0.307 3.653 3.960 0.000 0.000 0.263 173 G HA3 -0.307 3.653 3.960 0.000 0.000 0.263 173 G C 0.073 174.786 174.900 -0.311 0.000 0.995 173 G CA 0.651 45.616 45.100 -0.224 0.000 0.622 173 G HN 1.314 nan 8.290 nan 0.000 0.538 174 L N -1.006 120.069 121.223 -0.247 0.000 2.354 174 L HA 0.628 4.968 4.340 0.000 0.000 0.264 174 L C 0.304 177.002 176.870 -0.287 0.000 1.008 174 L CA -1.563 53.124 54.840 -0.255 0.000 0.819 174 L CB 1.389 43.386 42.059 -0.103 0.000 1.339 174 L HN 0.084 nan 8.230 nan 0.000 0.420 175 Y N -0.022 120.123 120.300 -0.258 0.000 2.330 175 Y HA 0.367 4.917 4.550 0.000 0.000 0.341 175 Y C 0.437 176.081 175.900 -0.428 0.000 1.278 175 Y CA 0.125 57.947 58.100 -0.465 0.000 1.453 175 Y CB 1.282 39.188 38.460 -0.924 0.000 1.342 175 Y HN 0.439 nan 8.280 nan 0.000 0.590 176 T N 2.762 117.331 114.554 0.024 0.000 3.193 176 T HA 0.493 4.843 4.350 0.000 0.000 0.332 176 T C -1.042 173.788 174.700 0.217 0.000 1.208 176 T CA -0.908 61.289 62.100 0.163 0.000 1.080 176 T CB 1.134 70.074 68.868 0.120 0.000 1.180 176 T HN 0.551 nan 8.240 nan 0.000 0.469 177 M N 0.658 120.435 119.600 0.294 0.000 2.779 177 M HA 0.957 5.437 4.480 0.000 0.000 0.277 177 M C -0.741 175.689 176.300 0.217 0.000 1.284 177 M CA -0.756 54.690 55.300 0.242 0.000 0.801 177 M CB 1.693 34.445 32.600 0.253 0.000 1.712 177 M HN 0.528 nan 8.290 nan 0.000 0.453 178 S N -0.730 115.124 115.700 0.257 0.000 2.625 178 S HA 0.914 5.384 4.470 0.000 0.000 0.271 178 S C -1.170 173.697 174.600 0.446 0.000 1.161 178 S CA -0.458 57.905 58.200 0.271 0.000 0.820 178 S CB 1.478 64.773 63.200 0.159 0.000 1.137 178 S HN 1.249 nan 8.310 nan 0.000 0.470 179 S N 0.074 116.046 115.700 0.454 0.000 2.540 179 S HA 0.775 5.245 4.470 0.000 0.000 0.275 179 S C -1.139 173.787 174.600 0.542 0.000 1.123 179 S CA -0.395 58.118 58.200 0.523 0.000 0.907 179 S CB 1.754 65.238 63.200 0.474 0.000 1.081 179 S HN 1.031 nan 8.310 nan 0.000 0.476 180 S N 2.045 117.998 115.700 0.422 0.000 2.607 180 S HA 0.906 5.377 4.470 0.000 0.000 0.303 180 S C -1.411 173.042 174.600 -0.244 0.000 1.086 180 S CA -0.500 57.803 58.200 0.172 0.000 0.995 180 S CB 1.612 65.042 63.200 0.384 0.000 1.084 180 S HN 1.098 nan 8.310 nan 0.000 0.507 181 V N 3.059 122.687 119.914 -0.477 0.000 2.789 181 V HA 0.683 4.803 4.120 0.000 0.000 0.300 181 V C -0.837 174.986 176.094 -0.452 0.000 1.184 181 V CA -0.001 61.899 62.300 -0.666 0.000 0.930 181 V CB 1.823 32.868 31.823 -1.296 0.000 1.041 181 V HN 1.114 nan 8.190 nan 0.000 0.430 182 T N 4.059 118.417 114.554 -0.327 0.000 2.807 182 T HA 0.849 5.199 4.350 0.000 0.000 0.279 182 T C -1.146 173.439 174.700 -0.191 0.000 0.993 182 T CA -0.482 61.485 62.100 -0.222 0.000 0.970 182 T CB 1.579 70.365 68.868 -0.136 0.000 0.950 182 T HN 0.906 nan 8.240 nan 0.000 0.441 183 V N 3.829 123.653 119.914 -0.149 0.000 3.160 183 V HA 0.651 4.771 4.120 0.000 0.000 0.310 183 V C -2.577 173.500 176.094 -0.028 0.000 1.181 183 V CA -2.711 59.535 62.300 -0.090 0.000 1.047 183 V CB 2.712 34.479 31.823 -0.092 0.000 1.068 183 V HN 0.807 nan 8.190 nan 0.000 0.441 184 P HA 0.061 nan 4.420 nan 0.000 0.263 184 P C 0.457 177.794 177.300 0.061 0.000 1.195 184 P CA 0.354 63.468 63.100 0.023 0.000 0.762 184 P CB 0.459 32.172 31.700 0.023 0.000 0.799 185 S N 1.047 116.783 115.700 0.060 0.000 2.641 185 S HA -0.120 4.350 4.470 0.000 0.000 0.239 185 S C 1.362 176.017 174.600 0.092 0.000 0.972 185 S CA 1.129 59.385 58.200 0.093 0.000 0.954 185 S CB -0.936 62.306 63.200 0.069 0.000 0.767 185 S HN 0.522 nan 8.310 nan 0.000 0.539 186 S N 0.504 116.249 115.700 0.075 0.000 2.591 186 S HA 0.024 4.495 4.470 0.000 0.000 0.235 186 S C 1.562 176.202 174.600 0.067 0.000 1.074 186 S CA 0.424 58.655 58.200 0.053 0.000 0.925 186 S CB -1.181 62.038 63.200 0.032 0.000 0.818 186 S HN 0.390 nan 8.310 nan 0.000 0.535 187 T N 0.978 115.585 114.554 0.089 0.000 3.139 187 T HA 0.068 4.419 4.350 0.000 0.000 0.267 187 T C -0.443 174.381 174.700 0.207 0.000 1.164 187 T CA 0.692 62.857 62.100 0.109 0.000 1.075 187 T CB -0.601 68.323 68.868 0.093 0.000 0.904 187 T HN 0.652 nan 8.240 nan 0.000 0.540 188 W N 0.948 122.247 121.300 -0.002 0.000 3.571 188 W HA 0.352 5.012 4.660 0.000 0.000 0.294 188 W C -2.570 173.952 176.519 0.005 0.000 1.257 188 W CA -1.780 55.568 57.345 0.005 0.000 1.206 188 W CB 1.369 30.830 29.460 0.001 0.000 1.325 188 W HN -0.311 nan 8.180 nan 0.000 0.546 189 P HA -0.035 nan 4.420 nan 0.000 0.253 189 P C 1.069 178.028 177.300 -0.568 0.000 1.281 189 P CA 0.735 62.921 63.100 -1.524 0.000 0.792 189 P CB 0.473 31.175 31.700 -1.664 0.000 1.193 190 S N -1.212 114.326 115.700 -0.270 0.000 2.571 190 S HA -0.083 4.387 4.470 0.000 0.000 0.245 190 S C 1.000 175.560 174.600 -0.067 0.000 0.976 190 S CA 0.858 58.981 58.200 -0.128 0.000 0.954 190 S CB -0.251 62.914 63.200 -0.058 0.000 0.756 190 S HN 0.175 nan 8.310 nan 0.000 0.535 191 Q N -0.459 119.312 119.800 -0.049 0.000 3.164 191 Q HA 0.413 4.753 4.340 0.000 0.000 0.347 191 Q C -0.841 175.205 176.000 0.076 0.000 0.880 191 Q CA -0.186 55.643 55.803 0.044 0.000 0.809 191 Q CB 1.113 29.921 28.738 0.117 0.000 2.267 191 Q HN 0.399 nan 8.270 nan 0.000 0.363 192 T N -1.485 113.186 114.554 0.195 0.000 3.483 192 T HA 0.549 4.899 4.350 0.000 0.000 0.329 192 T C -0.538 174.341 174.700 0.299 0.000 1.014 192 T CA -0.755 61.505 62.100 0.267 0.000 1.056 192 T CB 0.473 69.434 68.868 0.155 0.000 1.090 192 T HN 0.438 nan 8.240 nan 0.000 0.460 193 V N 0.417 120.563 119.914 0.388 0.000 2.581 193 V HA 1.021 5.141 4.120 0.000 0.000 0.303 193 V C -0.158 176.113 176.094 0.295 0.000 1.041 193 V CA -0.518 61.947 62.300 0.274 0.000 0.907 193 V CB 1.257 33.155 31.823 0.124 0.000 0.994 193 V HN 1.364 nan 8.190 nan 0.000 0.442 194 T N 0.896 115.623 114.554 0.288 0.000 2.993 194 T HA 0.554 4.904 4.350 0.000 0.000 0.312 194 T C -0.215 174.463 174.700 -0.037 0.000 1.115 194 T CA -0.359 61.836 62.100 0.159 0.000 1.027 194 T CB 0.702 69.620 68.868 0.084 0.000 1.116 194 T HN 1.693 nan 8.240 nan 0.000 0.464 195 c N 1.166 119.548 118.600 -0.364 0.000 2.401 195 c HA 0.879 5.449 4.570 0.000 0.000 0.365 195 c C 0.658 174.468 174.090 -0.467 0.000 1.250 195 c CA -0.606 55.179 56.329 -0.907 0.000 2.131 195 c CB 0.397 42.110 42.510 -1.328 0.000 2.445 195 c HN 1.003 nan 8.230 nan 0.000 0.550 196 S N 2.617 118.049 115.700 -0.447 0.000 2.542 196 S HA 0.504 4.974 4.470 0.000 0.000 0.245 196 S C -0.532 173.911 174.600 -0.262 0.000 1.325 196 S CA -0.343 57.699 58.200 -0.264 0.000 1.176 196 S CB 0.005 63.099 63.200 -0.177 0.000 1.045 196 S HN 0.778 nan 8.310 nan 0.000 0.481 197 V N 3.807 123.575 119.914 -0.244 0.000 2.649 197 V HA 0.719 4.839 4.120 0.000 0.000 0.292 197 V C 0.575 176.572 176.094 -0.161 0.000 1.055 197 V CA -0.222 61.946 62.300 -0.221 0.000 1.023 197 V CB 1.159 32.844 31.823 -0.230 0.000 0.992 197 V HN 0.926 nan 8.190 nan 0.000 0.480 198 A N 3.056 125.792 122.820 -0.140 0.000 2.353 198 A HA 0.524 4.844 4.320 0.000 0.000 0.299 198 A C -0.499 177.067 177.584 -0.030 0.000 1.089 198 A CA -0.495 51.495 52.037 -0.078 0.000 0.736 198 A CB 0.595 19.555 19.000 -0.067 0.000 1.195 198 A HN 0.999 nan 8.150 nan 0.000 0.447 199 H N 4.354 123.344 119.070 -0.133 0.000 2.369 199 H HA 0.251 4.808 4.556 0.000 0.000 0.228 199 H C -1.926 173.360 175.328 -0.069 0.000 1.548 199 H CA -2.239 53.734 56.048 -0.125 0.000 1.275 199 H CB 0.609 30.296 29.762 -0.126 0.000 1.549 199 H HN 0.411 nan 8.280 nan 0.000 0.542 200 P HA -0.281 nan 4.420 nan 0.000 0.219 200 P C 1.313 178.505 177.300 -0.179 0.000 1.149 200 P CA 1.917 64.966 63.100 -0.085 0.000 0.835 200 P CB 0.250 31.924 31.700 -0.043 0.000 0.778 201 A N -0.351 122.260 122.820 -0.349 0.000 1.873 201 A HA -0.168 4.152 4.320 0.000 0.000 0.215 201 A C 2.231 179.560 177.584 -0.426 0.000 1.186 201 A CA 2.282 54.067 52.037 -0.421 0.000 0.616 201 A CB -1.402 17.282 19.000 -0.527 0.000 0.823 201 A HN 0.355 nan 8.150 nan 0.000 0.442 202 S N -2.042 113.267 115.700 -0.651 0.000 2.593 202 S HA 0.192 4.662 4.470 0.000 0.000 0.217 202 S C 0.962 175.486 174.600 -0.127 0.000 0.966 202 S CA 1.039 59.082 58.200 -0.261 0.000 0.914 202 S CB -0.037 63.116 63.200 -0.077 0.000 0.776 202 S HN 1.192 nan 8.310 nan 0.000 0.523 203 S N 0.662 116.277 115.700 -0.141 0.000 2.829 203 S HA -0.224 4.246 4.470 0.000 0.000 0.267 203 S C 0.651 175.226 174.600 -0.042 0.000 1.293 203 S CA 1.484 59.641 58.200 -0.072 0.000 1.375 203 S CB -2.455 60.715 63.200 -0.051 0.000 1.700 203 S HN 1.209 nan 8.310 nan 0.000 0.668 204 T N -1.013 113.523 114.554 -0.028 0.000 2.810 204 T HA 0.686 5.036 4.350 0.000 0.000 0.277 204 T C 0.159 174.856 174.700 -0.005 0.000 0.973 204 T CA 0.523 62.620 62.100 -0.006 0.000 0.949 204 T CB 1.715 70.593 68.868 0.016 0.000 1.075 204 T HN 0.935 nan 8.240 nan 0.000 0.537 205 T N -1.539 113.004 114.554 -0.018 0.000 2.749 205 T HA 0.563 4.913 4.350 0.000 0.000 0.310 205 T C -2.084 172.584 174.700 -0.053 0.000 1.496 205 T CA -0.650 61.425 62.100 -0.041 0.000 1.006 205 T CB 1.395 70.236 68.868 -0.045 0.000 1.457 205 T HN 0.855 nan 8.240 nan 0.000 0.497 206 V N 2.255 122.121 119.914 -0.079 0.000 2.969 206 V HA 0.527 4.647 4.120 0.000 0.000 0.304 206 V C -1.377 174.658 176.094 -0.099 0.000 1.192 206 V CA -0.937 61.313 62.300 -0.083 0.000 0.962 206 V CB 2.315 34.078 31.823 -0.100 0.000 1.045 206 V HN 0.994 nan 8.190 nan 0.000 0.428 207 D N 2.620 122.974 120.400 -0.076 0.000 2.248 207 D HA 0.632 5.273 4.640 0.000 0.000 0.246 207 D C -0.837 175.428 176.300 -0.058 0.000 1.027 207 D CA -0.592 53.362 54.000 -0.076 0.000 0.853 207 D CB 2.765 43.536 40.800 -0.047 0.000 1.243 207 D HN 0.380 nan 8.370 nan 0.000 0.462 208 K N 1.617 121.981 120.400 -0.059 0.000 2.541 208 K HA 0.226 4.546 4.320 0.000 0.000 0.250 208 K C -1.145 175.475 176.600 0.033 0.000 0.950 208 K CA -0.645 55.634 56.287 -0.014 0.000 0.805 208 K CB 1.445 33.930 32.500 -0.025 0.000 1.166 208 K HN 0.117 nan 8.250 nan 0.000 0.430 209 K N 4.893 125.337 120.400 0.074 0.000 2.276 209 K HA 0.274 4.594 4.320 0.000 0.000 0.285 209 K C -0.470 176.242 176.600 0.186 0.000 1.062 209 K CA -0.639 55.726 56.287 0.129 0.000 0.918 209 K CB 0.526 33.092 32.500 0.111 0.000 1.055 209 K HN 0.490 nan 8.250 nan 0.000 0.477 210 L N 4.326 125.705 121.223 0.260 0.000 2.433 210 L HA 0.128 4.468 4.340 0.000 0.000 0.284 210 L C 0.005 177.198 176.870 0.538 0.000 1.120 210 L CA 0.401 55.432 54.840 0.318 0.000 0.879 210 L CB 0.140 42.305 42.059 0.177 0.000 1.232 210 L HN 0.674 nan 8.230 nan 0.000 0.454 211 E N 6.724 127.154 120.200 0.382 0.000 2.146 211 E HA 0.379 4.729 4.350 0.000 0.000 0.282 211 E C -1.872 174.944 176.600 0.360 0.000 0.989 211 E CA -1.557 55.027 56.400 0.307 0.000 0.799 211 E CB 1.078 30.873 29.700 0.159 0.000 1.088 211 E HN 0.343 nan 8.360 nan 0.000 0.397 212 P HA 0.039 nan 4.420 nan 0.000 0.278 212 P C -0.533 176.855 177.300 0.146 0.000 1.268 212 P CA -0.286 62.947 63.100 0.222 0.000 0.813 212 P CB 0.563 32.079 31.700 -0.306 0.000 1.180 213 S N 0.000 115.768 115.700 0.113 0.000 2.498 213 S HA 0.000 4.470 4.470 0.000 0.000 0.327 213 S CA 0.000 58.246 58.200 0.076 0.000 1.107 213 S CB 0.000 63.255 63.200 0.092 0.000 0.593 213 S HN 0.000 nan 8.310 nan 0.000 0.517