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 1znp_1_B DATA FIRST_RESID 6 DATA SEQUENCE SAQAIIRELG LEPHPEGGFY HQTFRDKAGG ERGHSTAIYY LLEKGVRSHW DATA SEQUENCE HRVTDAVEVW HYYAGAPIAL HLSQDGREVQ TFTLGPAILE GERPQVIVPA DATA SEQUENCE NCWQSAESLG DFTLVGCTVS PGFAFSSFVX AEPGWSPGD 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.369 174.600 -0.385 0.000 1.055 6 S CA 0.000 58.113 58.200 -0.145 0.000 1.107 6 S CB 0.000 63.143 63.200 -0.096 0.000 0.593 7 A N 3.888 126.381 122.820 -0.545 0.000 1.869 7 A HA -0.183 4.137 4.320 0.000 0.000 0.218 7 A C 2.031 179.364 177.584 -0.418 0.000 1.203 7 A CA 2.224 53.860 52.037 -0.669 0.000 0.638 7 A CB -1.286 17.456 19.000 -0.430 0.000 0.831 7 A HN 0.940 nan 8.150 nan 0.000 0.450 8 Q N -1.057 118.568 119.800 -0.292 0.000 2.197 8 Q HA -0.248 4.092 4.340 0.000 0.000 0.211 8 Q C 2.327 178.185 176.000 -0.237 0.000 0.993 8 Q CA 1.658 57.309 55.803 -0.253 0.000 0.883 8 Q CB -0.433 28.199 28.738 -0.177 0.000 0.916 8 Q HN 0.743 nan 8.270 nan 0.000 0.418 9 A N 0.273 122.959 122.820 -0.222 0.000 2.014 9 A HA -0.081 4.239 4.320 0.000 0.000 0.218 9 A C 1.925 179.382 177.584 -0.212 0.000 1.163 9 A CA 0.719 52.643 52.037 -0.188 0.000 0.652 9 A CB -0.277 18.629 19.000 -0.157 0.000 0.808 9 A HN 0.286 nan 8.150 nan 0.000 0.449 10 I N -0.404 120.002 120.570 -0.273 0.000 2.406 10 I HA -0.160 4.010 4.170 0.000 0.000 0.249 10 I C 2.094 178.060 176.117 -0.251 0.000 1.122 10 I CA 0.888 62.022 61.300 -0.276 0.000 1.431 10 I CB -0.141 37.646 38.000 -0.356 0.000 1.087 10 I HN 0.281 nan 8.210 nan 0.000 0.424 11 I N 0.427 120.836 120.570 -0.268 0.000 2.394 11 I HA -0.259 3.911 4.170 0.000 0.000 0.251 11 I C 2.737 178.728 176.117 -0.210 0.000 1.136 11 I CA 1.113 62.261 61.300 -0.253 0.000 1.425 11 I CB -0.384 37.381 38.000 -0.392 0.000 1.079 11 I HN 0.240 nan 8.210 nan 0.000 0.425 12 R N 1.177 121.556 120.500 -0.202 0.000 2.075 12 R HA -0.191 4.149 4.340 0.000 0.000 0.226 12 R C 2.198 178.403 176.300 -0.158 0.000 1.114 12 R CA 1.515 57.516 56.100 -0.164 0.000 0.972 12 R CB -0.093 30.120 30.300 -0.145 0.000 0.869 12 R HN 0.133 nan 8.270 nan 0.000 0.437 13 E N 0.736 120.836 120.200 -0.167 0.000 2.153 13 E HA -0.118 4.232 4.350 0.000 0.000 0.194 13 E C 1.660 178.151 176.600 -0.182 0.000 0.988 13 E CA 1.300 57.604 56.400 -0.160 0.000 0.811 13 E CB -0.037 29.566 29.700 -0.163 0.000 0.746 13 E HN 0.465 nan 8.360 nan 0.000 0.466 14 L N -1.535 119.559 121.223 -0.214 0.000 2.590 14 L HA 0.312 4.652 4.340 0.000 0.000 0.227 14 L C 1.143 177.840 176.870 -0.289 0.000 1.099 14 L CA 0.229 54.927 54.840 -0.237 0.000 0.872 14 L CB 0.141 42.030 42.059 -0.284 0.000 1.088 14 L HN 0.353 nan 8.230 nan 0.000 0.479 15 G N 1.601 110.254 108.800 -0.244 0.000 2.272 15 G HA2 -0.248 3.712 3.960 0.000 0.000 0.280 15 G HA3 -0.248 3.712 3.960 0.000 0.000 0.280 15 G C -0.184 174.608 174.900 -0.180 0.000 1.067 15 G CA -0.304 44.645 45.100 -0.252 0.000 0.902 15 G HN 0.067 nan 8.290 nan 0.000 0.500 16 L N 0.129 121.305 121.223 -0.079 0.000 2.439 16 L HA 0.556 4.896 4.340 0.000 0.000 0.269 16 L C 0.800 177.748 176.870 0.130 0.000 1.179 16 L CA 0.444 55.325 54.840 0.069 0.000 0.828 16 L CB 0.787 42.906 42.059 0.099 0.000 1.106 16 L HN 0.435 nan 8.230 nan 0.000 0.467 17 E N 2.935 123.284 120.200 0.248 0.000 2.369 17 E HA 0.410 4.760 4.350 0.000 0.000 0.270 17 E C -2.470 174.424 176.600 0.491 0.000 0.909 17 E CA -2.168 54.425 56.400 0.322 0.000 0.775 17 E CB 1.980 31.782 29.700 0.170 0.000 1.270 17 E HN 0.309 nan 8.360 nan 0.000 0.445 18 P HA -0.110 nan 4.420 nan 0.000 0.262 18 P C -0.962 176.462 177.300 0.206 0.000 1.182 18 P CA 0.634 63.799 63.100 0.108 0.000 0.761 18 P CB 0.270 32.010 31.700 0.066 0.000 0.795 19 H N 5.507 124.608 119.070 0.050 0.000 2.479 19 H HA 0.242 4.798 4.556 0.000 0.000 0.335 19 H C -1.680 173.598 175.328 -0.083 0.000 1.142 19 H CA -2.208 53.815 56.048 -0.042 0.000 1.234 19 H CB 1.240 30.933 29.762 -0.116 0.000 1.503 19 H HN 0.214 nan 8.280 nan 0.000 0.510 20 P HA -0.179 nan 4.420 nan 0.000 0.216 20 P C 0.827 178.257 177.300 0.217 0.000 1.150 20 P CA 1.824 64.907 63.100 -0.029 0.000 0.843 20 P CB 0.149 31.754 31.700 -0.159 0.000 0.787 21 E N -1.046 119.419 120.200 0.443 0.000 2.489 21 E HA 0.268 4.618 4.350 0.000 0.000 0.193 21 E C 0.738 177.495 176.600 0.262 0.000 1.057 21 E CA 0.313 56.892 56.400 0.298 0.000 0.866 21 E CB -0.218 29.519 29.700 0.062 0.000 0.916 21 E HN 0.103 nan 8.360 nan 0.000 0.500 22 G N -0.385 108.541 108.800 0.211 0.000 2.440 22 G HA2 0.286 4.246 3.960 0.000 0.000 0.684 22 G HA3 0.286 4.246 3.960 0.000 0.000 0.684 22 G C 0.290 175.231 174.900 0.068 0.000 1.309 22 G CA -0.542 44.640 45.100 0.137 0.000 0.931 22 G HN 0.909 nan 8.290 nan 0.000 0.612 23 G N -1.421 107.273 108.800 -0.177 0.000 2.750 23 G HA2 0.325 4.285 3.960 0.000 0.000 0.228 23 G HA3 0.325 4.285 3.960 0.000 0.000 0.228 23 G C -0.380 174.194 174.900 -0.544 0.000 1.367 23 G CA 0.350 45.242 45.100 -0.348 0.000 0.871 23 G HN 1.808 nan 8.290 nan 0.000 0.560 24 F N -0.005 119.988 119.950 0.072 0.000 2.551 24 F HA 0.784 5.311 4.527 0.000 0.000 0.316 24 F C 0.386 176.411 175.800 0.375 0.000 1.089 24 F CA -0.233 57.903 58.000 0.226 0.000 0.915 24 F CB 2.099 41.161 39.000 0.104 0.000 1.186 24 F HN 0.876 nan 8.300 nan 0.000 0.456 25 Y N -0.126 120.420 120.300 0.409 0.000 2.728 25 Y HA 0.805 5.355 4.550 0.000 0.000 0.330 25 Y C -1.908 174.199 175.900 0.346 0.000 1.234 25 Y CA -1.301 57.032 58.100 0.388 0.000 1.070 25 Y CB 2.121 40.830 38.460 0.416 0.000 1.300 25 Y HN 0.700 nan 8.280 nan 0.000 0.467 26 H N 0.821 119.718 119.070 -0.288 0.000 3.154 26 H HA 0.236 4.792 4.556 0.000 0.000 0.330 26 H C -1.818 173.403 175.328 -0.178 0.000 1.033 26 H CA -0.577 55.233 56.048 -0.397 0.000 1.393 26 H CB 1.891 31.608 29.762 -0.075 0.000 1.951 26 H HN 0.862 nan 8.280 nan 0.000 0.466 27 Q N 3.206 122.538 119.800 -0.780 0.000 2.307 27 Q HA 0.218 4.558 4.340 0.000 0.000 0.259 27 Q C 0.308 175.990 176.000 -0.529 0.000 0.998 27 Q CA 0.513 56.058 55.803 -0.429 0.000 0.923 27 Q CB 0.778 29.385 28.738 -0.219 0.000 1.196 27 Q HN 0.840 nan 8.270 nan 0.000 0.416 28 T N 1.727 116.143 114.554 -0.229 0.000 3.069 28 T HA 0.250 4.600 4.350 0.000 0.000 0.252 28 T C -0.233 174.529 174.700 0.103 0.000 1.053 28 T CA -0.215 61.846 62.100 -0.064 0.000 0.964 28 T CB 0.146 68.972 68.868 -0.070 0.000 1.005 28 T HN 0.423 nan 8.240 nan 0.000 0.532 29 F N 0.767 120.642 119.950 -0.126 0.000 2.669 29 F HA 0.564 5.091 4.527 0.000 0.000 0.315 29 F C -1.679 174.089 175.800 -0.055 0.000 1.109 29 F CA -1.368 56.586 58.000 -0.077 0.000 1.028 29 F CB 1.473 40.429 39.000 -0.074 0.000 1.287 29 F HN 0.003 nan 8.300 nan 0.000 0.452 30 R N 4.799 124.778 120.500 -0.868 0.000 2.539 30 R HA 0.232 4.572 4.340 0.000 0.000 0.295 30 R C -1.459 174.214 176.300 -1.046 0.000 1.138 30 R CA -0.606 55.029 56.100 -0.776 0.000 0.936 30 R CB 0.940 31.040 30.300 -0.333 0.000 1.182 30 R HN 0.740 nan 8.270 nan 0.000 0.459 31 D N 3.106 122.781 120.400 -1.209 0.000 2.533 31 D HA -0.049 4.591 4.640 0.000 0.000 0.236 31 D C 0.387 176.515 176.300 -0.287 0.000 1.137 31 D CA 0.378 54.031 54.000 -0.579 0.000 0.867 31 D CB 1.177 41.918 40.800 -0.098 0.000 1.170 31 D HN 0.428 nan 8.370 nan 0.000 0.474 32 K N 1.973 122.287 120.400 -0.143 0.000 2.366 32 K HA 0.059 4.379 4.320 0.000 0.000 0.198 32 K C 0.412 176.942 176.600 -0.117 0.000 1.044 32 K CA 0.156 56.378 56.287 -0.108 0.000 0.973 32 K CB -0.022 32.450 32.500 -0.046 0.000 0.767 32 K HN 0.419 nan 8.250 nan 0.000 0.475 33 A N -0.163 122.583 122.820 -0.124 0.000 2.295 33 A HA 0.589 4.909 4.320 0.000 0.000 0.318 33 A C 0.604 177.839 177.584 -0.582 0.000 1.134 33 A CA 0.175 52.085 52.037 -0.211 0.000 0.827 33 A CB 0.669 19.640 19.000 -0.049 0.000 1.136 33 A HN 0.321 nan 8.150 nan 0.000 0.493 34 G N 0.082 108.480 108.800 -0.671 0.000 2.270 34 G HA2 0.430 4.390 3.960 0.000 0.000 0.224 34 G HA3 0.430 4.390 3.960 0.000 0.000 0.224 34 G C 1.366 176.078 174.900 -0.314 0.000 1.079 34 G CA 0.465 45.094 45.100 -0.785 0.000 0.807 34 G HN 3.052 nan 8.290 nan 0.000 0.492 35 G N -0.818 107.861 108.800 -0.200 0.000 2.855 35 G HA2 0.072 4.032 3.960 0.000 0.000 0.352 35 G HA3 0.072 4.032 3.960 0.000 0.000 0.352 35 G C 0.554 175.385 174.900 -0.116 0.000 1.415 35 G CA 0.708 45.735 45.100 -0.121 0.000 0.871 35 G HN 0.984 nan 8.290 nan 0.000 0.543 36 E N 0.049 120.200 120.200 -0.083 0.000 2.097 36 E HA -0.147 4.203 4.350 0.000 0.000 0.196 36 E C 2.774 179.323 176.600 -0.086 0.000 1.000 36 E CA 2.033 58.388 56.400 -0.074 0.000 0.804 36 E CB -0.150 29.519 29.700 -0.053 0.000 0.740 36 E HN 0.557 nan 8.360 nan 0.000 0.454 37 R N -0.739 119.710 120.500 -0.085 0.000 2.115 37 R HA 0.099 4.439 4.340 0.000 0.000 0.230 37 R C 0.930 177.163 176.300 -0.112 0.000 1.111 37 R CA 0.727 56.775 56.100 -0.086 0.000 0.976 37 R CB -0.302 29.953 30.300 -0.074 0.000 0.870 37 R HN 0.238 nan 8.270 nan 0.000 0.445 38 G N -0.617 108.098 108.800 -0.142 0.000 2.730 38 G HA2 -0.262 3.698 3.960 0.000 0.000 0.686 38 G HA3 -0.262 3.698 3.960 0.000 0.000 0.686 38 G C -0.209 174.621 174.900 -0.118 0.000 1.343 38 G CA -0.087 44.898 45.100 -0.190 0.000 0.826 38 G HN 0.464 nan 8.290 nan 0.000 0.582 39 H N 0.458 119.500 119.070 -0.046 0.000 2.421 39 H HA 0.233 4.789 4.556 0.000 0.000 0.298 39 H C 1.870 177.205 175.328 0.012 0.000 1.087 39 H CA 1.991 58.038 56.048 -0.002 0.000 1.330 39 H CB 0.158 29.939 29.762 0.033 0.000 1.388 39 H HN 1.086 nan 8.280 nan 0.000 0.526 40 S N -0.872 114.894 115.700 0.110 0.000 2.615 40 S HA 0.378 4.848 4.470 0.000 0.000 0.268 40 S C -0.715 173.883 174.600 -0.003 0.000 1.146 40 S CA -0.538 57.721 58.200 0.099 0.000 0.818 40 S CB 2.289 65.604 63.200 0.191 0.000 1.111 40 S HN 0.223 nan 8.310 nan 0.000 0.465 41 T N -1.352 113.234 114.554 0.053 0.000 2.906 41 T HA 0.926 5.276 4.350 0.000 0.000 0.295 41 T C -0.390 174.381 174.700 0.117 0.000 1.075 41 T CA -0.523 61.588 62.100 0.018 0.000 1.005 41 T CB 1.378 70.243 68.868 -0.006 0.000 1.136 41 T HN 1.849 nan 8.240 nan 0.000 0.498 42 A N 1.463 124.358 122.820 0.126 0.000 2.454 42 A HA 0.925 5.245 4.320 0.000 0.000 0.302 42 A C -1.115 176.439 177.584 -0.051 0.000 1.079 42 A CA -0.982 51.082 52.037 0.045 0.000 0.731 42 A CB 1.145 20.180 19.000 0.059 0.000 1.299 42 A HN 0.952 nan 8.150 nan 0.000 0.413 43 I N 0.151 120.658 120.570 -0.105 0.000 2.841 43 I HA 0.273 4.443 4.170 0.000 0.000 0.298 43 I C -1.562 174.540 176.117 -0.025 0.000 1.304 43 I CA -0.391 60.868 61.300 -0.068 0.000 1.019 43 I CB 2.364 40.351 38.000 -0.022 0.000 1.282 43 I HN 0.753 nan 8.210 nan 0.000 0.432 44 Y N 3.616 124.014 120.300 0.163 0.000 2.323 44 Y HA 0.457 5.007 4.550 0.000 0.000 0.331 44 Y C -0.810 175.255 175.900 0.276 0.000 1.092 44 Y CA -0.335 57.897 58.100 0.220 0.000 1.150 44 Y CB 1.558 40.142 38.460 0.206 0.000 1.200 44 Y HN 0.397 nan 8.280 nan 0.000 0.472 45 Y N 4.277 124.712 120.300 0.226 0.000 2.470 45 Y HA 0.624 5.174 4.550 0.000 0.000 0.341 45 Y C -2.018 173.978 175.900 0.160 0.000 1.021 45 Y CA -1.692 56.484 58.100 0.127 0.000 1.025 45 Y CB 1.521 39.902 38.460 -0.131 0.000 1.266 45 Y HN 0.598 nan 8.280 nan 0.000 0.448 46 L N 6.689 127.735 121.223 -0.295 0.000 2.431 46 L HA 0.724 5.064 4.340 0.000 0.000 0.266 46 L C -2.087 174.645 176.870 -0.230 0.000 0.978 46 L CA -0.559 54.193 54.840 -0.146 0.000 0.822 46 L CB 1.708 43.807 42.059 0.067 0.000 1.310 46 L HN 0.711 nan 8.230 nan 0.000 0.409 47 L N 3.687 124.867 121.223 -0.073 0.000 2.354 47 L HA 0.626 4.966 4.340 0.000 0.000 0.269 47 L C -0.635 176.327 176.870 0.152 0.000 1.005 47 L CA -0.592 54.250 54.840 0.003 0.000 0.819 47 L CB 2.251 44.310 42.059 0.001 0.000 1.311 47 L HN 0.630 nan 8.230 nan 0.000 0.423 48 E N 0.505 120.805 120.200 0.165 0.000 2.339 48 E HA 0.313 4.663 4.350 0.000 0.000 0.262 48 E C -1.176 175.505 176.600 0.136 0.000 0.934 48 E CA -1.218 55.296 56.400 0.190 0.000 0.802 48 E CB 2.041 31.864 29.700 0.205 0.000 1.275 48 E HN 0.249 nan 8.360 nan 0.000 0.427 49 K N 0.627 121.102 120.400 0.125 0.000 2.466 49 K HA 0.064 4.384 4.320 0.000 0.000 0.278 49 K C 0.535 177.187 176.600 0.086 0.000 1.048 49 K CA 1.584 57.924 56.287 0.089 0.000 1.088 49 K CB -0.417 32.132 32.500 0.081 0.000 0.884 49 K HN 0.683 nan 8.250 nan 0.000 0.478 50 G N 2.514 111.355 108.800 0.070 0.000 4.315 50 G HA2 -0.318 3.642 3.960 0.000 0.000 0.280 50 G HA3 -0.318 3.642 3.960 0.000 0.000 0.280 50 G C 0.051 174.995 174.900 0.073 0.000 1.649 50 G CA -0.266 44.875 45.100 0.067 0.000 1.108 50 G HN 1.283 nan 8.290 nan 0.000 0.667 51 V N 4.315 124.287 119.914 0.096 0.000 2.613 51 V HA 0.418 4.538 4.120 0.000 0.000 0.289 51 V C 0.724 176.865 176.094 0.078 0.000 0.985 51 V CA 1.729 64.087 62.300 0.097 0.000 1.181 51 V CB -0.950 30.937 31.823 0.107 0.000 0.883 51 V HN 1.317 nan 8.190 nan 0.000 0.465 52 R N 4.258 124.802 120.500 0.075 0.000 3.018 52 R HA 0.735 5.075 4.340 0.000 0.000 0.243 52 R C -0.247 176.127 176.300 0.124 0.000 1.315 52 R CA -0.382 55.752 56.100 0.057 0.000 1.039 52 R CB 0.711 31.004 30.300 -0.012 0.000 1.315 52 R HN 0.449 nan 8.270 nan 0.000 0.492 53 S N -0.296 115.495 115.700 0.151 0.000 2.465 53 S HA 0.299 4.769 4.470 0.000 0.000 0.279 53 S C -0.835 173.847 174.600 0.137 0.000 1.201 53 S CA -0.479 57.883 58.200 0.269 0.000 1.053 53 S CB -0.245 63.210 63.200 0.425 0.000 0.953 53 S HN 0.498 nan 8.310 nan 0.000 0.488 54 H N 2.344 121.523 119.070 0.181 0.000 2.508 54 H HA 0.289 4.845 4.556 0.000 0.000 0.358 54 H C -0.509 175.031 175.328 0.354 0.000 1.212 54 H CA -0.239 55.927 56.048 0.196 0.000 1.356 54 H CB 0.379 30.284 29.762 0.238 0.000 1.525 54 H HN 0.675 nan 8.280 nan 0.000 0.578 55 W N 3.467 125.071 121.300 0.507 0.000 2.347 55 W HA 0.108 4.768 4.660 0.000 0.000 0.333 55 W C 0.671 177.587 176.519 0.662 0.000 1.383 55 W CA 0.849 58.520 57.345 0.544 0.000 1.283 55 W CB 0.053 29.792 29.460 0.465 0.000 1.253 55 W HN 0.594 nan 8.180 nan 0.000 0.563 56 H N 0.914 120.454 119.070 0.784 0.000 2.902 56 H HA 0.701 5.257 4.556 0.000 0.000 0.297 56 H C -1.068 174.416 175.328 0.261 0.000 1.406 56 H CA -1.596 54.715 56.048 0.438 0.000 1.134 56 H CB 1.323 31.273 29.762 0.313 0.000 1.833 56 H HN 0.590 nan 8.280 nan 0.000 0.527 57 R N 0.276 120.686 120.500 -0.149 0.000 2.629 57 R HA 0.540 4.880 4.340 0.000 0.000 0.266 57 R C -1.991 174.258 176.300 -0.085 0.000 1.051 57 R CA -1.009 54.928 56.100 -0.273 0.000 0.895 57 R CB 1.733 31.605 30.300 -0.713 0.000 1.246 57 R HN 0.239 nan 8.270 nan 0.000 0.459 58 V N 2.873 122.793 119.914 0.010 0.000 2.320 58 V HA 0.102 4.222 4.120 0.000 0.000 0.265 58 V C 1.658 177.704 176.094 -0.079 0.000 1.048 58 V CA 0.089 62.413 62.300 0.040 0.000 0.865 58 V CB 0.799 32.699 31.823 0.127 0.000 1.043 58 V HN 1.075 nan 8.190 nan 0.000 0.474 59 T N 0.900 115.377 114.554 -0.128 0.000 2.737 59 T HA -0.205 4.145 4.350 0.000 0.000 0.269 59 T C 0.852 175.493 174.700 -0.100 0.000 1.040 59 T CA 1.810 63.826 62.100 -0.142 0.000 1.142 59 T CB -0.208 68.576 68.868 -0.140 0.000 0.861 59 T HN 0.747 nan 8.240 nan 0.000 0.456 60 D N 0.619 120.968 120.400 -0.085 0.000 2.599 60 D HA 0.597 5.237 4.640 0.000 0.000 0.249 60 D C -0.070 176.205 176.300 -0.041 0.000 1.313 60 D CA -0.409 53.554 54.000 -0.062 0.000 0.815 60 D CB 0.030 40.791 40.800 -0.065 0.000 1.077 60 D HN 0.675 nan 8.370 nan 0.000 0.492 61 A N -0.501 122.302 122.820 -0.027 0.000 2.606 61 A HA 0.641 4.961 4.320 0.000 0.000 0.293 61 A C -1.166 176.436 177.584 0.030 0.000 1.082 61 A CA -0.763 51.276 52.037 0.003 0.000 0.685 61 A CB 1.613 20.616 19.000 0.006 0.000 1.284 61 A HN 0.018 nan 8.150 nan 0.000 0.408 62 V N 1.008 120.947 119.914 0.043 0.000 2.567 62 V HA 0.498 4.618 4.120 0.000 0.000 0.289 62 V C 0.231 176.373 176.094 0.081 0.000 1.049 62 V CA -0.131 62.203 62.300 0.057 0.000 0.969 62 V CB 1.462 33.313 31.823 0.048 0.000 0.995 62 V HN 0.912 nan 8.190 nan 0.000 0.471 63 E N 3.081 123.344 120.200 0.104 0.000 2.224 63 E HA 0.558 4.908 4.350 0.000 0.000 0.265 63 E C -1.760 174.924 176.600 0.139 0.000 0.878 63 E CA -0.530 55.941 56.400 0.118 0.000 0.759 63 E CB 2.063 31.854 29.700 0.152 0.000 1.164 63 E HN 0.440 nan 8.360 nan 0.000 0.414 64 V N 4.922 124.881 119.914 0.074 0.000 2.370 64 V HA 0.304 4.424 4.120 0.000 0.000 0.279 64 V C -0.727 175.288 176.094 -0.131 0.000 1.029 64 V CA -0.591 61.696 62.300 -0.021 0.000 0.870 64 V CB 0.485 32.268 31.823 -0.065 0.000 0.984 64 V HN 0.666 nan 8.190 nan 0.000 0.451 65 W N 3.614 124.700 121.300 -0.356 0.000 2.365 65 W HA 0.583 5.243 4.660 0.000 0.000 0.316 65 W C 0.081 176.296 176.519 -0.507 0.000 1.164 65 W CA -0.134 57.034 57.345 -0.295 0.000 1.204 65 W CB 0.663 30.013 29.460 -0.184 0.000 1.213 65 W HN 0.570 nan 8.180 nan 0.000 0.539 66 H N 1.675 120.737 119.070 -0.013 0.000 2.609 66 H HA 0.195 4.751 4.556 0.000 0.000 0.344 66 H C -1.154 174.010 175.328 -0.272 0.000 1.040 66 H CA -1.074 54.898 56.048 -0.126 0.000 1.216 66 H CB 0.943 30.576 29.762 -0.216 0.000 1.529 66 H HN 0.396 nan 8.280 nan 0.000 0.519 67 Y N 3.104 123.380 120.300 -0.040 0.000 2.359 67 Y HA 0.080 4.630 4.550 0.000 0.000 0.330 67 Y C -0.553 175.400 175.900 0.088 0.000 1.143 67 Y CA 0.241 58.337 58.100 -0.006 0.000 1.318 67 Y CB 0.331 38.824 38.460 0.055 0.000 1.234 67 Y HN 0.668 nan 8.280 nan 0.000 0.522 68 Y N 3.272 123.164 120.300 -0.681 0.000 2.736 68 Y HA 0.629 5.179 4.550 0.000 0.000 0.272 68 Y C 0.483 175.976 175.900 -0.678 0.000 1.118 68 Y CA -0.010 57.824 58.100 -0.445 0.000 1.248 68 Y CB -0.011 38.381 38.460 -0.114 0.000 1.437 68 Y HN 0.639 nan 8.280 nan 0.000 0.481 69 A N -0.978 121.451 122.820 -0.652 0.000 2.612 69 A HA 0.662 4.982 4.320 0.000 0.000 0.293 69 A C 0.149 177.640 177.584 -0.155 0.000 1.075 69 A CA -0.177 51.709 52.037 -0.252 0.000 0.680 69 A CB 0.688 19.731 19.000 0.072 0.000 1.279 69 A HN 0.887 nan 8.150 nan 0.000 0.411 70 G N -0.755 108.008 108.800 -0.063 0.000 2.660 70 G HA2 0.473 4.433 3.960 0.000 0.000 0.215 70 G HA3 0.473 4.433 3.960 0.000 0.000 0.215 70 G C 0.517 175.362 174.900 -0.091 0.000 1.345 70 G CA 0.151 44.980 45.100 -0.451 0.000 0.877 70 G HN 2.502 nan 8.290 nan 0.000 0.549 71 A N 1.506 124.177 122.820 -0.250 0.000 2.429 71 A HA 0.675 4.995 4.320 0.000 0.000 0.242 71 A C -0.811 176.805 177.584 0.054 0.000 1.088 71 A CA 0.387 52.376 52.037 -0.079 0.000 0.784 71 A CB -0.167 18.767 19.000 -0.111 0.000 1.038 71 A HN 0.906 nan 8.150 nan 0.000 0.501 72 P HA 0.429 nan 4.420 nan 0.000 0.277 72 P C -0.683 176.643 177.300 0.043 0.000 1.271 72 P CA -0.077 63.030 63.100 0.011 0.000 0.795 72 P CB 0.811 32.467 31.700 -0.074 0.000 1.101 73 I N -0.605 119.992 120.570 0.045 0.000 2.740 73 I HA 0.445 4.615 4.170 0.000 0.000 0.303 73 I C -0.064 176.015 176.117 -0.063 0.000 1.044 73 I CA -1.283 60.026 61.300 0.015 0.000 1.064 73 I CB 2.147 40.183 38.000 0.061 0.000 1.249 73 I HN 0.305 nan 8.210 nan 0.000 0.433 74 A N 6.902 129.655 122.820 -0.112 0.000 2.280 74 A HA 0.565 4.885 4.320 0.000 0.000 0.320 74 A C -0.879 176.411 177.584 -0.491 0.000 1.366 74 A CA -0.325 51.570 52.037 -0.238 0.000 0.938 74 A CB 0.344 19.257 19.000 -0.145 0.000 1.157 74 A HN 0.659 nan 8.150 nan 0.000 0.536 75 L N 4.828 125.741 121.223 -0.517 0.000 2.280 75 L HA 0.419 4.759 4.340 0.000 0.000 0.287 75 L C -0.663 175.865 176.870 -0.571 0.000 1.023 75 L CA -0.599 53.881 54.840 -0.601 0.000 0.819 75 L CB 0.751 42.455 42.059 -0.593 0.000 1.212 75 L HN 0.716 nan 8.230 nan 0.000 0.420 76 H N 6.441 125.398 119.070 -0.187 0.000 2.467 76 H HA 0.466 5.022 4.556 0.000 0.000 0.326 76 H C -0.714 174.664 175.328 0.084 0.000 1.094 76 H CA -0.563 55.469 56.048 -0.026 0.000 1.253 76 H CB 1.918 31.658 29.762 -0.037 0.000 1.439 76 H HN 0.452 nan 8.280 nan 0.000 0.479 77 L N 1.737 123.135 121.223 0.292 0.000 2.386 77 L HA 0.331 4.671 4.340 0.000 0.000 0.271 77 L C 0.037 177.116 176.870 0.347 0.000 0.993 77 L CA -0.598 54.427 54.840 0.308 0.000 0.819 77 L CB 2.279 44.438 42.059 0.166 0.000 1.294 77 L HN 0.448 nan 8.230 nan 0.000 0.414 78 S N 1.144 117.090 115.700 0.409 0.000 2.721 78 S HA 0.171 4.641 4.470 0.000 0.000 0.264 78 S C 0.259 175.059 174.600 0.332 0.000 1.161 78 S CA -0.454 57.925 58.200 0.298 0.000 1.113 78 S CB 1.516 64.823 63.200 0.178 0.000 1.079 78 S HN 0.701 nan 8.310 nan 0.000 0.479 79 Q N 2.888 122.816 119.800 0.212 0.000 2.119 79 Q HA -0.056 4.284 4.340 0.000 0.000 0.201 79 Q C 1.096 177.204 176.000 0.180 0.000 0.972 79 Q CA 2.495 58.396 55.803 0.164 0.000 0.847 79 Q CB 0.092 28.891 28.738 0.102 0.000 0.903 79 Q HN 0.837 nan 8.270 nan 0.000 0.433 80 D N -2.809 117.699 120.400 0.179 0.000 2.398 80 D HA 0.182 4.822 4.640 0.000 0.000 0.210 80 D C 0.892 177.325 176.300 0.222 0.000 1.094 80 D CA 0.584 54.684 54.000 0.166 0.000 0.839 80 D CB -0.050 40.807 40.800 0.095 0.000 0.963 80 D HN 0.297 nan 8.370 nan 0.000 0.506 81 G N 0.425 109.391 108.800 0.277 0.000 2.143 81 G HA2 -0.318 3.642 3.960 0.000 0.000 0.248 81 G HA3 -0.318 3.642 3.960 0.000 0.000 0.248 81 G C 1.116 176.002 174.900 -0.024 0.000 0.991 81 G CA 0.459 45.661 45.100 0.170 0.000 0.689 81 G HN 0.339 nan 8.290 nan 0.000 0.522 82 R N -0.152 120.330 120.500 -0.030 0.000 2.411 82 R HA 0.163 4.503 4.340 0.000 0.000 0.176 82 R C 0.697 176.937 176.300 -0.100 0.000 1.072 82 R CA 0.880 56.928 56.100 -0.086 0.000 1.132 82 R CB -0.269 30.012 30.300 -0.032 0.000 1.203 82 R HN 0.612 nan 8.270 nan 0.000 0.537 83 E N 2.289 122.468 120.200 -0.036 0.000 2.313 83 E HA 0.365 4.716 4.350 0.000 0.000 0.272 83 E C -0.480 176.127 176.600 0.011 0.000 1.038 83 E CA -0.413 55.976 56.400 -0.020 0.000 0.863 83 E CB 2.247 31.950 29.700 0.004 0.000 1.060 83 E HN -0.106 nan 8.360 nan 0.000 0.402 84 V N 1.395 121.326 119.914 0.028 0.000 2.925 84 V HA 0.275 4.395 4.120 0.000 0.000 0.311 84 V C -1.622 174.541 176.094 0.114 0.000 1.104 84 V CA -0.598 61.766 62.300 0.107 0.000 0.954 84 V CB 2.142 34.051 31.823 0.144 0.000 1.022 84 V HN 0.721 nan 8.190 nan 0.000 0.427 85 Q N 3.136 123.024 119.800 0.146 0.000 2.337 85 Q HA 0.612 4.952 4.340 0.000 0.000 0.266 85 Q C -1.043 175.028 176.000 0.118 0.000 1.023 85 Q CA -0.592 55.270 55.803 0.099 0.000 0.829 85 Q CB 2.235 31.020 28.738 0.079 0.000 1.306 85 Q HN 0.735 nan 8.270 nan 0.000 0.449 86 T N 2.410 117.002 114.554 0.063 0.000 2.758 86 T HA 0.475 4.825 4.350 0.000 0.000 0.285 86 T C -1.263 173.408 174.700 -0.049 0.000 0.981 86 T CA -0.337 61.772 62.100 0.015 0.000 0.965 86 T CB 0.285 69.200 68.868 0.080 0.000 0.927 86 T HN 0.287 nan 8.240 nan 0.000 0.448 87 F N 2.046 121.879 119.950 -0.195 0.000 2.492 87 F HA 0.490 5.017 4.527 0.000 0.000 0.327 87 F C 0.426 176.112 175.800 -0.190 0.000 1.079 87 F CA -0.902 56.999 58.000 -0.164 0.000 0.967 87 F CB 1.863 40.763 39.000 -0.166 0.000 1.169 87 F HN 0.344 nan 8.300 nan 0.000 0.472 88 T N 6.273 121.011 114.554 0.307 0.000 2.781 88 T HA 0.306 4.656 4.350 0.000 0.000 0.305 88 T C -0.742 174.062 174.700 0.174 0.000 1.001 88 T CA -0.318 61.858 62.100 0.127 0.000 0.950 88 T CB 0.283 69.174 68.868 0.038 0.000 0.955 88 T HN 0.402 nan 8.240 nan 0.000 0.471 89 L N 4.740 125.979 121.223 0.027 0.000 2.312 89 L HA 0.681 5.021 4.340 0.000 0.000 0.287 89 L C 0.346 177.192 176.870 -0.041 0.000 1.091 89 L CA 0.549 55.368 54.840 -0.034 0.000 0.846 89 L CB -0.522 41.503 42.059 -0.055 0.000 1.219 89 L HN 0.734 nan 8.230 nan 0.000 0.439 90 G N 4.269 112.983 108.800 -0.143 0.000 2.600 90 G HA2 0.443 4.403 3.960 0.000 0.000 0.293 90 G HA3 0.443 4.403 3.960 0.000 0.000 0.293 90 G C -2.842 171.799 174.900 -0.431 0.000 1.408 90 G CA -0.379 44.446 45.100 -0.459 0.000 0.782 90 G HN 0.258 nan 8.290 nan 0.000 0.482 91 P HA 0.154 nan 4.420 nan 0.000 0.245 91 P C 0.962 178.182 177.300 -0.133 0.000 1.203 91 P CA 0.611 63.549 63.100 -0.270 0.000 0.792 91 P CB 0.625 32.176 31.700 -0.248 0.000 0.997 92 A N 1.423 124.157 122.820 -0.143 0.000 3.065 92 A HA 0.068 4.388 4.320 0.000 0.000 0.262 92 A C 1.558 179.117 177.584 -0.041 0.000 1.901 92 A CA -0.080 51.912 52.037 -0.075 0.000 1.475 92 A CB -1.521 17.435 19.000 -0.073 0.000 0.984 92 A HN -0.041 nan 8.150 nan 0.000 0.618 93 I N -0.293 120.263 120.570 -0.024 0.000 2.290 93 I HA -0.277 3.893 4.170 0.000 0.000 0.253 93 I C 1.670 177.787 176.117 -0.000 0.000 1.112 93 I CA 1.721 63.021 61.300 -0.000 0.000 1.377 93 I CB -0.851 37.155 38.000 0.010 0.000 1.060 93 I HN 0.576 nan 8.210 nan 0.000 0.428 94 L N 0.158 121.377 121.223 -0.007 0.000 2.700 94 L HA 0.121 4.461 4.340 0.000 0.000 0.234 94 L C 0.941 177.803 176.870 -0.014 0.000 1.156 94 L CA 0.091 54.927 54.840 -0.007 0.000 0.946 94 L CB -0.069 41.986 42.059 -0.005 0.000 1.216 94 L HN 0.106 nan 8.230 nan 0.000 0.493 95 E N 0.382 120.571 120.200 -0.018 0.000 2.734 95 E HA 0.226 4.576 4.350 0.000 0.000 0.211 95 E C 1.141 177.725 176.600 -0.027 0.000 0.991 95 E CA 0.404 56.789 56.400 -0.024 0.000 1.065 95 E CB 1.158 30.840 29.700 -0.029 0.000 1.047 95 E HN 0.339 nan 8.360 nan 0.000 0.470 96 G N 1.883 110.669 108.800 -0.024 0.000 2.148 96 G HA2 -0.293 3.667 3.960 0.000 0.000 0.254 96 G HA3 -0.293 3.667 3.960 0.000 0.000 0.254 96 G C 0.066 174.957 174.900 -0.015 0.000 0.981 96 G CA 0.373 45.452 45.100 -0.035 0.000 0.670 96 G HN 0.305 nan 8.290 nan 0.000 0.528 97 E N -0.497 119.710 120.200 0.012 0.000 2.232 97 E HA 0.768 5.118 4.350 0.000 0.000 0.265 97 E C 0.118 176.783 176.600 0.109 0.000 1.001 97 E CA -0.955 55.478 56.400 0.055 0.000 0.870 97 E CB 0.956 30.642 29.700 -0.023 0.000 1.175 97 E HN 0.073 nan 8.360 nan 0.000 0.407 98 R N 1.369 121.970 120.500 0.168 0.000 2.564 98 R HA 0.223 4.563 4.340 0.000 0.000 0.284 98 R C -2.324 173.967 176.300 -0.016 0.000 1.031 98 R CA -1.918 54.251 56.100 0.115 0.000 0.904 98 R CB 1.559 32.011 30.300 0.253 0.000 1.199 98 R HN 0.378 nan 8.270 nan 0.000 0.443 99 P HA 0.011 nan 4.420 nan 0.000 0.249 99 P C -0.351 176.970 177.300 0.035 0.000 1.229 99 P CA 0.438 63.568 63.100 0.050 0.000 0.788 99 P CB 1.014 32.788 31.700 0.122 0.000 1.072 100 Q N 0.395 120.147 119.800 -0.080 0.000 2.263 100 Q HA 0.500 4.840 4.340 0.000 0.000 0.266 100 Q C -2.088 173.733 176.000 -0.299 0.000 1.002 100 Q CA -0.716 54.991 55.803 -0.159 0.000 0.790 100 Q CB 2.993 31.691 28.738 -0.068 0.000 1.272 100 Q HN -0.118 nan 8.270 nan 0.000 0.435 101 V N 5.215 124.923 119.914 -0.343 0.000 2.686 101 V HA 0.574 4.694 4.120 0.000 0.000 0.306 101 V C -1.304 174.670 176.094 -0.200 0.000 1.065 101 V CA -0.620 61.424 62.300 -0.427 0.000 0.894 101 V CB 1.750 33.059 31.823 -0.857 0.000 1.004 101 V HN 0.817 nan 8.190 nan 0.000 0.424 102 I N 6.687 127.184 120.570 -0.122 0.000 2.352 102 I HA 0.388 4.558 4.170 0.000 0.000 0.290 102 I C -0.168 175.954 176.117 0.008 0.000 1.036 102 I CA -0.410 60.874 61.300 -0.026 0.000 1.336 102 I CB 1.574 39.572 38.000 -0.003 0.000 1.407 102 I HN 0.398 nan 8.210 nan 0.000 0.497 103 V N 9.002 128.952 119.914 0.059 0.000 2.333 103 V HA 0.287 4.407 4.120 0.000 0.000 0.274 103 V C -2.065 174.069 176.094 0.067 0.000 1.028 103 V CA -1.769 60.573 62.300 0.071 0.000 0.851 103 V CB 0.958 32.859 31.823 0.129 0.000 1.000 103 V HN 0.565 nan 8.190 nan 0.000 0.456 104 P HA 0.158 nan 4.420 nan 0.000 0.270 104 P C -0.126 177.188 177.300 0.024 0.000 1.223 104 P CA -0.039 63.084 63.100 0.038 0.000 0.785 104 P CB 0.516 32.239 31.700 0.037 0.000 0.923 105 A N 2.464 125.291 122.820 0.012 0.000 2.540 105 A HA 0.012 4.332 4.320 0.000 0.000 0.239 105 A C 1.180 178.738 177.584 -0.043 0.000 1.061 105 A CA 0.525 52.556 52.037 -0.011 0.000 0.758 105 A CB -1.224 17.768 19.000 -0.013 0.000 0.991 105 A HN 0.889 nan 8.150 nan 0.000 0.502 106 N N -0.659 117.989 118.700 -0.086 0.000 2.753 106 N HA -0.210 4.530 4.740 0.000 0.000 0.251 106 N C -0.056 175.328 175.510 -0.211 0.000 1.097 106 N CA 0.715 53.663 53.050 -0.170 0.000 0.786 106 N CB -1.284 37.118 38.487 -0.141 0.000 1.137 106 N HN 0.917 nan 8.380 nan 0.000 0.566 107 C N 1.403 120.633 119.300 -0.117 0.000 2.347 107 C HA 0.461 4.921 4.460 0.000 0.000 0.353 107 C C 0.744 175.731 174.990 -0.005 0.000 1.273 107 C CA -0.796 58.200 59.018 -0.038 0.000 1.861 107 C CB -0.829 26.942 27.740 0.051 0.000 2.420 107 C HN 0.339 nan 8.230 nan 0.000 0.542 108 W N 4.606 125.989 121.300 0.138 0.000 2.209 108 W HA 0.379 5.039 4.660 0.000 0.000 0.344 108 W C 0.561 177.298 176.519 0.364 0.000 1.285 108 W CA 0.397 57.900 57.345 0.263 0.000 1.267 108 W CB 0.434 30.090 29.460 0.326 0.000 1.167 108 W HN 0.733 nan 8.180 nan 0.000 0.574 109 Q N 1.180 121.348 119.800 0.613 0.000 2.426 109 Q HA 0.706 5.046 4.340 0.000 0.000 0.278 109 Q C -1.091 174.862 176.000 -0.078 0.000 1.007 109 Q CA -1.173 54.749 55.803 0.199 0.000 0.850 109 Q CB 2.137 30.866 28.738 -0.015 0.000 1.427 109 Q HN 0.362 nan 8.270 nan 0.000 0.391 110 S N 0.071 115.519 115.700 -0.419 0.000 2.565 110 S HA 1.001 5.471 4.470 0.000 0.000 0.269 110 S C -1.267 173.173 174.600 -0.267 0.000 1.153 110 S CA -0.266 57.651 58.200 -0.470 0.000 0.835 110 S CB 1.788 64.163 63.200 -1.376 0.000 1.122 110 S HN 1.441 nan 8.310 nan 0.000 0.462 111 A N 0.728 123.481 122.820 -0.111 0.000 2.601 111 A HA 0.873 5.193 4.320 0.000 0.000 0.291 111 A C -1.693 175.900 177.584 0.014 0.000 1.075 111 A CA -0.722 51.259 52.037 -0.094 0.000 0.671 111 A CB 1.619 20.475 19.000 -0.240 0.000 1.277 111 A HN 1.251 nan 8.150 nan 0.000 0.417 112 E N 0.325 120.534 120.200 0.016 0.000 2.352 112 E HA 0.499 4.849 4.350 0.000 0.000 0.280 112 E C -0.985 175.640 176.600 0.041 0.000 0.930 112 E CA -0.500 55.925 56.400 0.042 0.000 0.765 112 E CB 1.551 31.270 29.700 0.032 0.000 1.219 112 E HN 0.610 nan 8.360 nan 0.000 0.434 113 S N 1.453 117.187 115.700 0.057 0.000 2.562 113 S HA 0.141 4.611 4.470 0.000 0.000 0.281 113 S C 0.577 175.195 174.600 0.030 0.000 1.333 113 S CA -0.481 57.749 58.200 0.051 0.000 1.052 113 S CB 0.101 63.340 63.200 0.065 0.000 0.884 113 S HN 0.453 nan 8.310 nan 0.000 0.506 114 L N 4.968 126.199 121.223 0.014 0.000 2.629 114 L HA 0.422 4.762 4.340 0.000 0.000 0.230 114 L C 1.057 177.925 176.870 -0.002 0.000 1.151 114 L CA 0.611 55.455 54.840 0.006 0.000 0.924 114 L CB -0.457 41.599 42.059 -0.004 0.000 1.137 114 L HN 0.833 nan 8.230 nan 0.000 0.457 115 G N -2.534 106.263 108.800 -0.006 0.000 2.846 115 G HA2 0.226 4.186 3.960 0.000 0.000 0.299 115 G HA3 0.226 4.186 3.960 0.000 0.000 0.299 115 G C -0.085 174.821 174.900 0.011 0.000 1.242 115 G CA -0.210 44.880 45.100 -0.016 0.000 0.800 115 G HN -0.066 nan 8.290 nan 0.000 0.538 116 D N -0.559 119.850 120.400 0.014 0.000 2.104 116 D HA 0.047 4.687 4.640 0.000 0.000 0.194 116 D C 0.741 177.170 176.300 0.215 0.000 0.994 116 D CA 2.121 56.190 54.000 0.116 0.000 0.830 116 D CB -0.128 40.777 40.800 0.175 0.000 0.959 116 D HN 0.325 nan 8.370 nan 0.000 0.452 117 F N -2.077 117.902 119.950 0.048 0.000 2.713 117 F HA 0.571 5.098 4.527 0.000 0.000 0.311 117 F C -1.554 174.284 175.800 0.064 0.000 1.141 117 F CA -0.998 57.031 58.000 0.048 0.000 0.939 117 F CB 1.465 40.483 39.000 0.030 0.000 1.325 117 F HN -0.397 nan 8.300 nan 0.000 0.453 118 T N 3.386 118.050 114.554 0.185 0.000 2.991 118 T HA 0.452 4.802 4.350 0.000 0.000 0.303 118 T C -1.653 173.198 174.700 0.250 0.000 1.015 118 T CA -0.478 61.678 62.100 0.094 0.000 1.007 118 T CB 1.644 70.582 68.868 0.116 0.000 1.034 118 T HN 0.887 nan 8.240 nan 0.000 0.446 119 L N 5.071 126.424 121.223 0.216 0.000 2.296 119 L HA 0.823 5.163 4.340 0.000 0.000 0.286 119 L C -0.342 176.573 176.870 0.075 0.000 1.023 119 L CA -0.642 54.316 54.840 0.196 0.000 0.812 119 L CB 0.788 42.987 42.059 0.234 0.000 1.223 119 L HN 0.627 nan 8.230 nan 0.000 0.421 120 V N 1.702 121.669 119.914 0.089 0.000 3.164 120 V HA 0.970 5.090 4.120 0.000 0.000 0.313 120 V C -0.156 175.828 176.094 -0.184 0.000 1.188 120 V CA -0.515 61.704 62.300 -0.135 0.000 1.058 120 V CB 1.647 33.507 31.823 0.062 0.000 1.110 120 V HN 0.756 nan 8.190 nan 0.000 0.453 121 G N -1.223 107.264 108.800 -0.520 0.000 2.542 121 G HA2 0.616 4.576 3.960 0.000 0.000 0.311 121 G HA3 0.616 4.576 3.960 0.000 0.000 0.311 121 G C -1.284 173.548 174.900 -0.113 0.000 1.298 121 G CA -0.537 44.437 45.100 -0.210 0.000 0.973 121 G HN 0.999 nan 8.290 nan 0.000 0.487 122 C N 1.495 120.707 119.300 -0.147 0.000 2.396 122 C HA 0.789 5.249 4.460 0.000 0.000 0.321 122 C C 0.293 175.239 174.990 -0.073 0.000 1.233 122 C CA -0.723 58.151 59.018 -0.239 0.000 1.440 122 C CB 0.762 28.158 27.740 -0.573 0.000 2.110 122 C HN 0.916 nan 8.230 nan 0.000 0.473 123 T N 0.528 115.120 114.554 0.063 0.000 2.797 123 T HA 0.732 5.082 4.350 0.000 0.000 0.279 123 T C -0.777 173.967 174.700 0.073 0.000 0.991 123 T CA -0.523 61.635 62.100 0.097 0.000 0.979 123 T CB 1.188 70.173 68.868 0.195 0.000 0.943 123 T HN 0.382 nan 8.240 nan 0.000 0.444 124 V N 3.113 123.071 119.914 0.074 0.000 2.407 124 V HA 0.385 4.505 4.120 0.000 0.000 0.291 124 V C 1.216 177.364 176.094 0.090 0.000 1.018 124 V CA -0.602 61.753 62.300 0.092 0.000 0.842 124 V CB 1.140 33.047 31.823 0.140 0.000 0.996 124 V HN 1.101 nan 8.190 nan 0.000 0.426 125 S N 6.020 121.769 115.700 0.082 0.000 2.436 125 S HA 0.058 4.528 4.470 0.000 0.000 0.208 125 S C -1.705 172.938 174.600 0.072 0.000 1.063 125 S CA 0.835 59.084 58.200 0.081 0.000 1.120 125 S CB -0.449 62.791 63.200 0.066 0.000 1.053 125 S HN 0.671 nan 8.310 nan 0.000 0.407 126 P HA 0.157 nan 4.420 nan 0.000 0.259 126 P C -0.189 177.119 177.300 0.014 0.000 1.211 126 P CA 0.314 63.434 63.100 0.034 0.000 0.810 126 P CB -0.251 31.455 31.700 0.011 0.000 0.815 127 G N 4.385 113.190 108.800 0.007 0.000 2.368 127 G HA2 -0.189 3.771 3.960 0.000 0.000 0.247 127 G HA3 -0.189 3.771 3.960 0.000 0.000 0.247 127 G C -0.172 174.730 174.900 0.002 0.000 0.855 127 G CA -0.367 44.730 45.100 -0.005 0.000 0.943 127 G HN 0.416 nan 8.290 nan 0.000 0.374 128 F N 2.576 122.459 119.950 -0.113 0.000 2.563 128 F HA 0.415 4.942 4.527 0.000 0.000 0.363 128 F C 0.496 176.182 175.800 -0.189 0.000 1.123 128 F CA 0.462 58.367 58.000 -0.159 0.000 1.307 128 F CB 0.694 39.562 39.000 -0.221 0.000 1.115 128 F HN 0.738 nan 8.300 nan 0.000 0.592 129 A N 6.078 128.305 122.820 -0.988 0.000 2.437 129 A HA 0.433 4.753 4.320 0.000 0.000 0.293 129 A C -0.317 176.781 177.584 -0.810 0.000 1.038 129 A CA -0.669 51.007 52.037 -0.602 0.000 0.708 129 A CB 0.149 18.981 19.000 -0.280 0.000 1.251 129 A HN 0.813 nan 8.150 nan 0.000 0.409 130 F N 1.653 121.431 119.950 -0.287 0.000 2.408 130 F HA -0.161 4.366 4.527 0.000 0.000 0.300 130 F C 2.559 178.339 175.800 -0.032 0.000 1.090 130 F CA 1.904 59.847 58.000 -0.096 0.000 1.427 130 F CB 0.306 39.325 39.000 0.033 0.000 1.070 130 F HN 0.627 nan 8.300 nan 0.000 0.549 131 S N -2.311 113.420 115.700 0.052 0.000 2.660 131 S HA 0.025 4.495 4.470 0.000 0.000 0.223 131 S C 1.061 175.639 174.600 -0.036 0.000 0.963 131 S CA 0.522 58.738 58.200 0.027 0.000 0.932 131 S CB -0.174 63.027 63.200 0.001 0.000 0.775 131 S HN 0.125 nan 8.310 nan 0.000 0.531 132 S N 0.256 115.895 115.700 -0.102 0.000 2.900 132 S HA 0.395 4.865 4.470 0.000 0.000 0.253 132 S C -0.655 173.893 174.600 -0.086 0.000 1.029 132 S CA -0.685 57.433 58.200 -0.136 0.000 1.096 132 S CB 0.038 63.105 63.200 -0.222 0.000 1.067 132 S HN 0.592 nan 8.310 nan 0.000 0.610 133 F N 2.377 122.232 119.950 -0.159 0.000 2.436 133 F HA 0.734 5.261 4.527 0.000 0.000 0.340 133 F C -0.373 175.467 175.800 0.067 0.000 1.113 133 F CA -0.554 57.440 58.000 -0.011 0.000 1.022 133 F CB 0.894 39.983 39.000 0.149 0.000 1.128 133 F HN -0.133 nan 8.300 nan 0.000 0.466 137 E N 1.033 121.180 120.200 -0.089 0.000 2.414 137 E HA 0.314 4.664 4.350 0.000 0.000 0.263 137 E C -2.299 174.397 176.600 0.160 0.000 1.000 137 E CA -1.264 55.157 56.400 0.035 0.000 0.914 137 E CB -0.235 29.472 29.700 0.012 0.000 0.948 137 E HN 0.336 nan 8.360 nan 0.000 0.444 138 P HA -0.018 nan 4.420 nan 0.000 0.267 138 P C 0.872 178.302 177.300 0.217 0.000 1.201 138 P CA 1.103 64.331 63.100 0.214 0.000 0.775 138 P CB 0.440 32.226 31.700 0.142 0.000 0.854 139 G N 0.078 109.022 108.800 0.241 0.000 2.267 139 G HA2 -0.266 3.694 3.960 0.000 0.000 0.257 139 G HA3 -0.266 3.694 3.960 0.000 0.000 0.257 139 G C 0.025 175.027 174.900 0.170 0.000 0.998 139 G CA -0.032 45.171 45.100 0.172 0.000 0.620 139 G HN 0.568 nan 8.290 nan 0.000 0.529 140 W N 1.611 122.916 121.300 0.009 0.000 2.150 140 W HA 0.618 5.278 4.660 0.000 0.000 0.341 140 W C 0.430 176.838 176.519 -0.185 0.000 1.276 140 W CA 0.606 57.881 57.345 -0.116 0.000 1.238 140 W CB 1.068 30.414 29.460 -0.190 0.000 1.128 140 W HN 0.477 nan 8.180 nan 0.000 0.581 141 S N 4.952 119.836 115.700 -1.360 0.000 2.533 141 S HA 0.446 4.916 4.470 0.000 0.000 0.271 141 S C -2.787 170.450 174.600 -2.273 0.000 1.143 141 S CA -1.480 55.816 58.200 -1.506 0.000 0.891 141 S CB 1.286 64.108 63.200 -0.630 0.000 1.105 141 S HN 0.227 nan 8.310 nan 0.000 0.468 142 P HA 0.208 nan 4.420 nan 0.000 0.259 142 P C 0.840 177.660 177.300 -0.799 0.000 1.163 142 P CA 1.740 64.010 63.100 -1.384 0.000 0.760 142 P CB 0.209 31.380 31.700 -0.882 0.000 0.762 143 G N 2.463 110.938 108.800 -0.541 0.000 2.436 143 G HA2 -0.162 3.798 3.960 0.000 0.000 0.204 143 G HA3 -0.162 3.798 3.960 0.000 0.000 0.204 143 G C 0.127 174.878 174.900 -0.249 0.000 1.026 143 G CA -0.336 44.578 45.100 -0.311 0.000 0.658 143 G HN 0.477 nan 8.290 nan 0.000 0.499 144 D N 0.000 120.152 120.400 -0.414 0.000 6.856 144 D HA 0.000 4.640 4.640 0.000 0.000 0.175 144 D CA 0.000 53.872 54.000 -0.214 0.000 0.868 144 D CB 0.000 40.575 40.800 -0.375 0.000 0.688 144 D HN 0.000 nan 8.370 nan 0.000 0.683