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 3obb_1_A DATA FIRST_RESID 2 DATA SEQUENCE KQIAFIGLGH XGAPXATNLL KAGYLLNVFD LVQSAVDGLV AAGASAARSA DATA SEQUENCE RDAVQGADVV ISXLPASQHV EGLYLDDDGL LAHIAPXTLV LECSTIAPTS DATA SEQUENCE ARKIHAAARE RGLAXLDAPV SGGTAGAAAG TLTFXVGGDA EALEKARPLF DATA SEQUENCE EAXGRNIFHA GPDGAGQVAK VCNNQLLAVL XIGTAEAXAL GVANGLEAKV DATA SEQUENCE LAEIXRRSSG GNWALEVYNP WPGVXENAPA SRDYSGGFXA QLXAKDLGLA DATA SEQUENCE QEAAQASASS TPXGSLALSL YRLLLKQGYA ERDFSVVQKL FDPTQ 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.689 176.600 0.148 0.000 0.988 2 K CA 0.000 56.375 56.287 0.146 0.000 0.838 2 K CB 0.000 32.596 32.500 0.159 0.000 1.064 3 Q N 2.371 122.219 119.800 0.080 0.000 2.323 3 Q HA 0.359 4.699 4.340 -0.000 0.000 0.257 3 Q C -1.210 174.817 176.000 0.046 0.000 1.022 3 Q CA -0.137 55.706 55.803 0.066 0.000 0.919 3 Q CB 0.386 29.149 28.738 0.041 0.000 1.220 3 Q HN 0.427 nan 8.270 nan 0.000 0.427 4 I N 3.288 123.893 120.570 0.057 0.000 2.392 4 I HA 0.536 4.705 4.170 -0.000 0.000 0.295 4 I C -0.307 175.850 176.117 0.067 0.000 0.985 4 I CA -0.367 60.951 61.300 0.030 0.000 1.221 4 I CB 1.791 39.797 38.000 0.010 0.000 1.366 4 I HN 0.716 nan 8.210 nan 0.000 0.467 5 A N 6.302 129.151 122.820 0.047 0.000 2.276 5 A HA 0.657 4.977 4.320 -0.000 0.000 0.316 5 A C -1.084 176.563 177.584 0.104 0.000 1.229 5 A CA -0.279 51.803 52.037 0.076 0.000 0.851 5 A CB 0.154 19.175 19.000 0.035 0.000 1.165 5 A HN 0.488 nan 8.150 nan 0.000 0.513 6 F N 2.878 122.849 119.950 0.035 0.000 2.427 6 F HA 0.609 5.136 4.527 0.000 0.000 0.348 6 F C -0.721 175.119 175.800 0.066 0.000 1.125 6 F CA -0.859 57.167 58.000 0.044 0.000 0.989 6 F CB 1.326 40.348 39.000 0.037 0.000 1.165 6 F HN 0.406 nan 8.300 nan 0.000 0.442 7 I N 4.912 125.552 120.570 0.117 0.000 2.330 7 I HA 0.642 4.812 4.170 -0.000 0.000 0.289 7 I C 0.090 176.317 176.117 0.183 0.000 1.001 7 I CA -0.321 61.075 61.300 0.160 0.000 1.193 7 I CB 1.366 39.398 38.000 0.053 0.000 1.345 7 I HN 0.761 nan 8.210 nan 0.000 0.461 8 G N 6.019 114.950 108.800 0.219 0.000 3.373 8 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.685 8 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.685 8 G C -0.714 174.340 174.900 0.257 0.000 1.166 8 G CA -0.986 44.225 45.100 0.186 0.000 1.063 8 G HN 0.542 nan 8.290 nan 0.000 0.481 9 L N 2.696 123.987 121.223 0.112 0.000 3.100 9 L HA 0.493 4.833 4.340 -0.000 0.000 0.259 9 L C 1.517 178.416 176.870 0.050 0.000 1.316 9 L CA -0.024 54.849 54.840 0.055 0.000 0.992 9 L CB 0.332 42.381 42.059 -0.017 0.000 1.390 9 L HN 0.702 nan 8.230 nan 0.000 0.550 10 G N -1.712 107.145 108.800 0.096 0.000 2.582 10 G HA2 0.098 4.058 3.960 -0.000 0.000 0.232 10 G HA3 0.098 4.058 3.960 -0.000 0.000 0.232 10 G C -0.013 174.979 174.900 0.153 0.000 1.458 10 G CA -0.380 44.788 45.100 0.112 0.000 1.062 10 G HN 0.297 nan 8.290 nan 0.000 0.566 14 A N 1.671 124.461 122.820 -0.050 0.000 1.851 14 A HA 0.260 4.580 4.320 -0.000 0.000 0.216 14 A C -0.192 177.305 177.584 -0.145 0.000 1.195 14 A CA 2.154 54.121 52.037 -0.117 0.000 0.622 14 A CB -1.502 17.469 19.000 -0.048 0.000 0.831 14 A HN 0.449 nan 8.150 nan 0.000 0.444 18 T N 1.515 115.946 114.554 -0.205 0.000 2.746 18 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 18 T C 1.754 176.436 174.700 -0.029 0.000 1.039 18 T CA 1.640 63.686 62.100 -0.090 0.000 1.142 18 T CB -0.364 68.463 68.868 -0.069 0.000 0.866 18 T HN 0.457 nan 8.240 nan 0.000 0.444 19 N N 1.283 119.976 118.700 -0.011 0.000 2.166 19 N HA 0.012 4.752 4.740 -0.000 0.000 0.186 19 N C 1.898 177.464 175.510 0.093 0.000 1.019 19 N CA 0.799 53.877 53.050 0.047 0.000 0.856 19 N CB -0.462 38.068 38.487 0.073 0.000 0.993 19 N HN 0.365 nan 8.380 nan 0.000 0.426 20 L N 0.831 122.113 121.223 0.099 0.000 2.012 20 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 20 L C 2.350 179.359 176.870 0.233 0.000 1.073 20 L CA 0.928 55.886 54.840 0.195 0.000 0.748 20 L CB -0.577 41.555 42.059 0.121 0.000 0.891 20 L HN 0.146 nan 8.230 nan 0.000 0.431 21 L N -0.209 121.081 121.223 0.112 0.000 2.043 21 L HA -0.273 4.067 4.340 -0.000 0.000 0.212 21 L C 2.643 179.545 176.870 0.053 0.000 1.075 21 L CA 1.620 56.505 54.840 0.076 0.000 0.752 21 L CB -0.437 41.638 42.059 0.026 0.000 0.891 21 L HN 0.251 nan 8.230 nan 0.000 0.432 22 K N -0.182 120.247 120.400 0.048 0.000 2.148 22 K HA -0.084 4.236 4.320 -0.000 0.000 0.204 22 K C 2.059 178.674 176.600 0.025 0.000 1.050 22 K CA 1.173 57.477 56.287 0.029 0.000 0.942 22 K CB -0.245 32.272 32.500 0.029 0.000 0.724 22 K HN 0.271 nan 8.250 nan 0.000 0.446 23 A N 0.320 123.176 122.820 0.061 0.000 2.172 23 A HA 0.067 4.386 4.320 -0.000 0.000 0.216 23 A C 1.557 179.061 177.584 -0.134 0.000 1.154 23 A CA 1.266 53.320 52.037 0.028 0.000 0.701 23 A CB -0.501 18.604 19.000 0.175 0.000 0.789 23 A HN 0.445 nan 8.150 nan 0.000 0.465 24 G N -3.159 105.580 108.800 -0.102 0.000 2.163 24 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.213 24 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.213 24 G C 0.013 174.771 174.900 -0.237 0.000 0.991 24 G CA 0.026 45.020 45.100 -0.177 0.000 0.653 24 G HN 0.424 nan 8.290 nan 0.000 0.518 25 Y N 0.194 120.498 120.300 0.005 0.000 2.357 25 Y HA 0.564 5.114 4.550 -0.000 0.000 0.340 25 Y C 1.449 177.356 175.900 0.012 0.000 1.260 25 Y CA -0.419 57.686 58.100 0.009 0.000 1.425 25 Y CB 0.555 39.026 38.460 0.017 0.000 1.326 25 Y HN 0.091 nan 8.280 nan 0.000 0.580 26 L N 4.123 125.456 121.223 0.182 0.000 2.276 26 L HA 0.397 4.737 4.340 -0.000 0.000 0.286 26 L C -0.720 176.223 176.870 0.121 0.000 1.061 26 L CA -0.322 54.584 54.840 0.111 0.000 0.807 26 L CB 0.395 42.499 42.059 0.074 0.000 1.177 26 L HN 0.379 nan 8.230 nan 0.000 0.429 27 L N 3.526 124.807 121.223 0.097 0.000 2.365 27 L HA 0.452 4.792 4.340 -0.000 0.000 0.273 27 L C -0.631 176.288 176.870 0.082 0.000 1.000 27 L CA -0.606 54.294 54.840 0.100 0.000 0.819 27 L CB 2.104 44.222 42.059 0.098 0.000 1.284 27 L HN 0.640 nan 8.230 nan 0.000 0.418 28 N N 1.712 120.466 118.700 0.089 0.000 2.421 28 N HA 0.516 5.256 4.740 -0.000 0.000 0.285 28 N C -0.648 174.938 175.510 0.127 0.000 1.027 28 N CA -0.555 52.547 53.050 0.087 0.000 0.918 28 N CB 2.340 40.867 38.487 0.066 0.000 1.152 28 N HN 0.383 nan 8.380 nan 0.000 0.485 29 V N -0.482 119.511 119.914 0.131 0.000 2.815 29 V HA 0.749 4.869 4.120 -0.000 0.000 0.314 29 V C -0.959 175.274 176.094 0.231 0.000 1.064 29 V CA -0.905 61.496 62.300 0.168 0.000 0.952 29 V CB 1.492 33.371 31.823 0.093 0.000 1.020 29 V HN 0.632 nan 8.190 nan 0.000 0.439 30 F N 1.798 121.790 119.950 0.069 0.000 2.596 30 F HA 0.788 5.315 4.527 -0.000 0.000 0.311 30 F C -1.022 174.806 175.800 0.048 0.000 1.116 30 F CA -0.113 57.909 58.000 0.038 0.000 0.957 30 F CB 2.093 41.098 39.000 0.009 0.000 1.250 30 F HN 0.915 nan 8.300 nan 0.000 0.444 31 D N 3.216 123.085 120.400 -0.885 0.000 2.602 31 D HA 0.341 4.981 4.640 -0.000 0.000 0.236 31 D C -0.252 175.473 176.300 -0.959 0.000 1.209 31 D CA -0.525 53.080 54.000 -0.659 0.000 0.831 31 D CB 1.737 42.374 40.800 -0.272 0.000 1.478 31 D HN 0.400 nan 8.370 nan 0.000 0.438 32 L N 1.153 122.086 121.223 -0.483 0.000 2.291 32 L HA 0.207 4.547 4.340 -0.000 0.000 0.214 32 L C 0.034 176.791 176.870 -0.188 0.000 1.120 32 L CA 0.991 55.661 54.840 -0.282 0.000 0.799 32 L CB -0.158 41.843 42.059 -0.096 0.000 0.925 32 L HN 0.336 nan 8.230 nan 0.000 0.446 33 V N -0.508 119.302 119.914 -0.174 0.000 2.370 33 V HA 0.136 4.256 4.120 -0.000 0.000 0.279 33 V C 1.133 177.159 176.094 -0.113 0.000 1.029 33 V CA -0.521 61.718 62.300 -0.101 0.000 0.870 33 V CB 1.413 33.201 31.823 -0.057 0.000 0.984 33 V HN 0.186 nan 8.190 nan 0.000 0.451 34 Q N 4.428 124.181 119.800 -0.078 0.000 2.124 34 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 34 Q C 2.233 178.205 176.000 -0.047 0.000 0.977 34 Q CA 2.326 58.091 55.803 -0.062 0.000 0.850 34 Q CB -0.206 28.514 28.738 -0.029 0.000 0.901 34 Q HN 0.965 nan 8.270 nan 0.000 0.429 35 S N -0.600 115.079 115.700 -0.035 0.000 2.383 35 S HA -0.078 4.392 4.470 -0.000 0.000 0.227 35 S C 2.109 176.692 174.600 -0.028 0.000 1.026 35 S CA 0.975 59.161 58.200 -0.023 0.000 0.981 35 S CB -0.757 62.435 63.200 -0.013 0.000 0.818 35 S HN 0.467 nan 8.310 nan 0.000 0.472 36 A N 1.656 124.453 122.820 -0.039 0.000 1.908 36 A HA 0.021 4.341 4.320 -0.000 0.000 0.218 36 A C 2.438 179.990 177.584 -0.053 0.000 1.181 36 A CA 1.810 53.823 52.037 -0.041 0.000 0.627 36 A CB -1.229 17.744 19.000 -0.046 0.000 0.818 36 A HN 0.467 nan 8.150 nan 0.000 0.445 37 V N 0.713 120.584 119.914 -0.073 0.000 2.295 37 V HA -0.248 3.871 4.120 -0.000 0.000 0.246 37 V C 2.167 178.242 176.094 -0.031 0.000 1.049 37 V CA 2.292 64.555 62.300 -0.061 0.000 1.024 37 V CB -0.825 30.951 31.823 -0.079 0.000 0.648 37 V HN 0.521 nan 8.190 nan 0.000 0.447 38 D N 0.637 121.021 120.400 -0.026 0.000 2.144 38 D HA -0.125 4.515 4.640 -0.000 0.000 0.199 38 D C 2.203 178.495 176.300 -0.014 0.000 0.984 38 D CA 1.604 55.596 54.000 -0.014 0.000 0.834 38 D CB -0.601 40.193 40.800 -0.011 0.000 0.955 38 D HN 0.486 nan 8.370 nan 0.000 0.465 39 G N 1.146 109.935 108.800 -0.019 0.000 2.440 39 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.218 39 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.218 39 G C 1.575 176.460 174.900 -0.026 0.000 1.154 39 G CA 0.215 45.303 45.100 -0.020 0.000 0.767 39 G HN 0.195 nan 8.290 nan 0.000 0.552 40 L N 0.456 121.659 121.223 -0.034 0.000 2.109 40 L HA 0.016 4.356 4.340 -0.000 0.000 0.207 40 L C 3.159 180.018 176.870 -0.020 0.000 1.086 40 L CA 0.902 55.718 54.840 -0.040 0.000 0.760 40 L CB -0.843 41.182 42.059 -0.057 0.000 0.910 40 L HN 0.130 nan 8.230 nan 0.000 0.437 41 V N 0.337 120.245 119.914 -0.010 0.000 2.343 41 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 41 V C 2.842 178.935 176.094 -0.002 0.000 1.051 41 V CA 1.543 63.843 62.300 -0.000 0.000 1.036 41 V CB -0.980 30.846 31.823 0.005 0.000 0.654 41 V HN 0.472 nan 8.190 nan 0.000 0.451 42 A N -0.041 122.776 122.820 -0.005 0.000 1.978 42 A HA -0.114 4.206 4.320 -0.000 0.000 0.220 42 A C 2.197 179.778 177.584 -0.005 0.000 1.170 42 A CA 2.022 54.057 52.037 -0.004 0.000 0.636 42 A CB -0.565 18.432 19.000 -0.005 0.000 0.810 42 A HN 0.631 nan 8.150 nan 0.000 0.448 43 A N -2.325 120.490 122.820 -0.008 0.000 2.251 43 A HA 0.443 4.763 4.320 -0.000 0.000 0.209 43 A C 1.590 179.172 177.584 -0.003 0.000 1.187 43 A CA 1.163 53.195 52.037 -0.008 0.000 0.823 43 A CB -0.608 18.383 19.000 -0.016 0.000 0.846 43 A HN 1.806 nan 8.150 nan 0.000 0.486 44 G N -2.335 106.465 108.800 -0.000 0.000 2.205 44 G HA2 0.192 4.152 3.960 -0.000 0.000 0.180 44 G HA3 0.192 4.152 3.960 -0.000 0.000 0.180 44 G C 0.401 175.309 174.900 0.012 0.000 1.004 44 G CA 0.019 45.123 45.100 0.006 0.000 0.670 44 G HN 1.389 nan 8.290 nan 0.000 0.496 45 A N 0.333 123.159 122.820 0.010 0.000 2.366 45 A HA 0.742 5.062 4.320 -0.000 0.000 0.249 45 A C 0.814 178.412 177.584 0.024 0.000 1.084 45 A CA 0.878 52.927 52.037 0.019 0.000 0.794 45 A CB 0.447 19.453 19.000 0.011 0.000 1.034 45 A HN 1.247 nan 8.150 nan 0.000 0.491 46 S N 0.272 115.993 115.700 0.035 0.000 2.541 46 S HA 0.619 5.088 4.470 -0.000 0.000 0.283 46 S C 0.135 174.765 174.600 0.050 0.000 1.196 46 S CA -0.162 58.060 58.200 0.036 0.000 1.062 46 S CB 1.564 64.785 63.200 0.034 0.000 1.009 46 S HN 1.218 nan 8.310 nan 0.000 0.502 47 A N 1.617 124.468 122.820 0.052 0.000 2.331 47 A HA 0.731 5.051 4.320 -0.000 0.000 0.283 47 A C 0.291 177.930 177.584 0.092 0.000 1.142 47 A CA -0.612 51.471 52.037 0.077 0.000 0.812 47 A CB 0.099 19.139 19.000 0.067 0.000 1.074 47 A HN 1.069 nan 8.150 nan 0.000 0.497 48 A N 1.963 124.868 122.820 0.142 0.000 2.294 48 A HA 0.608 4.927 4.320 -0.000 0.000 0.330 48 A C 1.024 178.691 177.584 0.138 0.000 1.133 48 A CA -0.676 51.425 52.037 0.105 0.000 0.836 48 A CB 0.538 19.588 19.000 0.083 0.000 1.190 48 A HN 0.909 nan 8.150 nan 0.000 0.492 49 R N -0.076 120.428 120.500 0.007 0.000 2.115 49 R HA 0.005 4.344 4.340 -0.000 0.000 0.230 49 R C 0.369 176.489 176.300 -0.299 0.000 1.111 49 R CA 1.536 57.611 56.100 -0.042 0.000 0.976 49 R CB -0.127 30.122 30.300 -0.085 0.000 0.870 49 R HN 0.914 nan 8.270 nan 0.000 0.445 50 S N -3.679 111.631 115.700 -0.650 0.000 2.669 50 S HA 0.442 4.912 4.470 -0.000 0.000 0.266 50 S C 0.365 174.385 174.600 -0.968 0.000 1.149 50 S CA -0.533 56.766 58.200 -1.502 0.000 0.842 50 S CB 0.823 63.548 63.200 -0.790 0.000 1.160 50 S HN -0.040 nan 8.310 nan 0.000 0.487 51 A N 1.558 123.890 122.820 -0.814 0.000 1.865 51 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 51 A C 2.159 179.611 177.584 -0.221 0.000 1.191 51 A CA 1.969 53.832 52.037 -0.290 0.000 0.623 51 A CB -1.226 17.660 19.000 -0.189 0.000 0.826 51 A HN 0.921 nan 8.150 nan 0.000 0.444 52 R N 0.018 120.380 120.500 -0.230 0.000 2.083 52 R HA -0.174 4.165 4.340 -0.000 0.000 0.237 52 R C 1.874 178.059 176.300 -0.193 0.000 1.137 52 R CA 1.762 57.760 56.100 -0.170 0.000 0.951 52 R CB -1.006 29.206 30.300 -0.146 0.000 0.851 52 R HN 0.515 nan 8.270 nan 0.000 0.434 53 D N 0.795 121.066 120.400 -0.215 0.000 2.158 53 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 53 D C 1.960 178.195 176.300 -0.108 0.000 0.995 53 D CA 1.743 55.645 54.000 -0.164 0.000 0.846 53 D CB -0.052 40.654 40.800 -0.157 0.000 0.941 53 D HN 0.373 nan 8.370 nan 0.000 0.456 54 A N 0.158 122.921 122.820 -0.094 0.000 1.845 54 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 54 A C 2.538 180.110 177.584 -0.020 0.000 1.195 54 A CA 2.299 54.321 52.037 -0.025 0.000 0.616 54 A CB -1.353 17.659 19.000 0.020 0.000 0.832 54 A HN 0.433 nan 8.150 nan 0.000 0.443 55 V N -2.250 117.642 119.914 -0.036 0.000 3.026 55 V HA -0.154 3.966 4.120 -0.000 0.000 0.265 55 V C 1.260 177.339 176.094 -0.025 0.000 1.121 55 V CA 1.894 64.181 62.300 -0.021 0.000 1.142 55 V CB -0.934 30.880 31.823 -0.015 0.000 0.730 55 V HN 0.510 nan 8.190 nan 0.000 0.503 56 Q N 1.331 121.101 119.800 -0.051 0.000 2.307 56 Q HA 0.244 4.584 4.340 -0.000 0.000 0.216 56 Q C 1.349 177.330 176.000 -0.033 0.000 0.931 56 Q CA 0.922 56.691 55.803 -0.057 0.000 0.953 56 Q CB 0.205 28.881 28.738 -0.103 0.000 1.006 56 Q HN 0.861 nan 8.270 nan 0.000 0.472 57 G N -1.396 107.394 108.800 -0.016 0.000 3.941 57 G HA2 0.319 4.279 3.960 -0.000 0.000 0.222 57 G HA3 0.319 4.279 3.960 -0.000 0.000 0.222 57 G C 0.045 174.947 174.900 0.003 0.000 1.118 57 G CA 0.239 45.336 45.100 -0.005 0.000 0.880 57 G HN 0.299 nan 8.290 nan 0.000 0.546 58 A N 0.551 123.372 122.820 0.003 0.000 2.327 58 A HA 0.546 4.866 4.320 -0.000 0.000 0.283 58 A C 0.826 178.410 177.584 0.000 0.000 1.127 58 A CA -0.185 51.855 52.037 0.005 0.000 0.810 58 A CB 0.643 19.645 19.000 0.004 0.000 1.066 58 A HN 0.059 nan 8.150 nan 0.000 0.492 59 D N 0.244 120.643 120.400 -0.001 0.000 2.194 59 D HA 0.025 4.665 4.640 -0.000 0.000 0.204 59 D C 0.461 176.741 176.300 -0.033 0.000 0.964 59 D CA 1.695 55.689 54.000 -0.011 0.000 0.846 59 D CB 0.385 41.184 40.800 -0.002 0.000 0.962 59 D HN 0.383 nan 8.370 nan 0.000 0.490 60 V N 0.240 120.128 119.914 -0.044 0.000 2.851 60 V HA 0.364 4.483 4.120 -0.000 0.000 0.307 60 V C -1.505 174.551 176.094 -0.064 0.000 1.129 60 V CA -0.722 61.532 62.300 -0.075 0.000 0.932 60 V CB 2.451 34.191 31.823 -0.138 0.000 1.024 60 V HN -0.237 nan 8.190 nan 0.000 0.426 61 V N 7.624 127.502 119.914 -0.059 0.000 2.398 61 V HA 0.579 4.699 4.120 -0.000 0.000 0.286 61 V C -0.110 175.921 176.094 -0.105 0.000 1.026 61 V CA -0.356 61.914 62.300 -0.050 0.000 0.868 61 V CB 1.443 33.274 31.823 0.013 0.000 0.982 61 V HN 0.751 nan 8.190 nan 0.000 0.443 62 I N 4.665 125.104 120.570 -0.219 0.000 2.382 62 I HA 0.485 4.654 4.170 -0.000 0.000 0.286 62 I C 0.469 176.277 176.117 -0.514 0.000 1.002 62 I CA -0.064 61.002 61.300 -0.391 0.000 1.135 62 I CB 1.895 39.527 38.000 -0.613 0.000 1.288 62 I HN 0.725 nan 8.210 nan 0.000 0.448 66 P HA 0.086 nan 4.420 nan 0.000 0.220 66 P C -0.123 177.243 177.300 0.109 0.000 1.152 66 P CA 0.563 63.735 63.100 0.120 0.000 0.812 66 P CB 0.356 32.121 31.700 0.110 0.000 0.792 67 A N -0.636 122.276 122.820 0.152 0.000 2.317 67 A HA 0.464 4.784 4.320 -0.000 0.000 0.327 67 A C 1.525 179.175 177.584 0.110 0.000 1.178 67 A CA -0.200 51.893 52.037 0.093 0.000 0.817 67 A CB 1.073 20.064 19.000 -0.015 0.000 1.189 67 A HN -0.050 nan 8.150 nan 0.000 0.489 68 S N 0.663 116.400 115.700 0.062 0.000 2.370 68 S HA -0.134 4.336 4.470 -0.000 0.000 0.226 68 S C 1.225 175.867 174.600 0.070 0.000 1.033 68 S CA 1.886 60.122 58.200 0.059 0.000 1.011 68 S CB -0.179 63.041 63.200 0.033 0.000 0.852 68 S HN 0.702 nan 8.310 nan 0.000 0.457 69 Q N -0.770 119.061 119.800 0.052 0.000 2.220 69 Q HA 0.170 4.510 4.340 -0.000 0.000 0.205 69 Q C 0.730 176.794 176.000 0.107 0.000 0.865 69 Q CA -0.027 55.812 55.803 0.059 0.000 0.960 69 Q CB 0.055 28.806 28.738 0.022 0.000 1.097 69 Q HN 0.561 nan 8.270 nan 0.000 0.493 70 H N 0.526 119.622 119.070 0.044 0.000 2.329 70 H HA 0.052 4.608 4.556 -0.000 0.000 0.306 70 H C 2.061 177.428 175.328 0.065 0.000 1.062 70 H CA 0.651 56.728 56.048 0.048 0.000 1.364 70 H CB 0.142 29.933 29.762 0.048 0.000 1.409 70 H HN -0.044 nan 8.280 nan 0.000 0.519 71 V N 0.921 120.968 119.914 0.222 0.000 2.332 71 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 71 V C 2.444 178.680 176.094 0.237 0.000 1.055 71 V CA 2.218 64.641 62.300 0.205 0.000 1.038 71 V CB -0.269 31.665 31.823 0.184 0.000 0.651 71 V HN 0.451 nan 8.190 nan 0.000 0.450 72 E N -0.205 120.096 120.200 0.169 0.000 2.051 72 E HA -0.116 4.233 4.350 -0.000 0.000 0.189 72 E C 2.300 178.979 176.600 0.132 0.000 0.979 72 E CA 1.010 57.494 56.400 0.141 0.000 0.803 72 E CB -0.387 29.365 29.700 0.087 0.000 0.761 72 E HN 0.579 nan 8.360 nan 0.000 0.451 73 G N 1.545 110.412 108.800 0.112 0.000 2.450 73 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.220 73 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.220 73 G C 1.510 176.449 174.900 0.066 0.000 1.130 73 G CA 0.893 46.046 45.100 0.089 0.000 0.760 73 G HN 0.269 nan 8.290 nan 0.000 0.557 74 L N -1.135 120.122 121.223 0.058 0.000 2.044 74 L HA 0.141 4.481 4.340 -0.000 0.000 0.205 74 L C 2.525 179.350 176.870 -0.076 0.000 1.075 74 L CA 1.535 56.347 54.840 -0.047 0.000 0.747 74 L CB -0.379 41.601 42.059 -0.131 0.000 0.903 74 L HN 0.273 nan 8.230 nan 0.000 0.435 75 Y N -1.362 118.936 120.300 -0.003 0.000 2.395 75 Y HA 0.003 4.552 4.550 -0.000 0.000 0.293 75 Y C 2.087 177.976 175.900 -0.019 0.000 1.123 75 Y CA 0.948 59.039 58.100 -0.015 0.000 1.227 75 Y CB 0.248 38.694 38.460 -0.024 0.000 1.012 75 Y HN 0.130 nan 8.280 nan 0.000 0.552 76 L N -1.338 119.968 121.223 0.139 0.000 2.537 76 L HA 0.031 4.371 4.340 -0.000 0.000 0.224 76 L C 0.905 177.798 176.870 0.038 0.000 1.065 76 L CA 0.185 55.072 54.840 0.079 0.000 0.860 76 L CB -0.007 42.095 42.059 0.071 0.000 1.086 76 L HN -0.044 nan 8.230 nan 0.000 0.482 77 D N 0.697 121.116 120.400 0.031 0.000 2.411 77 D HA -0.177 4.463 4.640 -0.000 0.000 0.226 77 D C 0.285 176.586 176.300 0.002 0.000 0.988 77 D CA 1.127 55.138 54.000 0.017 0.000 0.938 77 D CB -0.089 40.722 40.800 0.019 0.000 0.883 77 D HN 0.261 nan 8.370 nan 0.000 0.525 78 D N -0.858 119.536 120.400 -0.011 0.000 3.134 78 D HA -0.118 4.522 4.640 -0.000 0.000 0.210 78 D C -1.325 174.948 176.300 -0.044 0.000 1.050 78 D CA 0.846 54.831 54.000 -0.026 0.000 0.954 78 D CB -0.730 40.061 40.800 -0.015 0.000 1.069 78 D HN 0.404 nan 8.370 nan 0.000 0.442 79 D N -1.036 119.331 120.400 -0.055 0.000 3.595 79 D HA 0.461 5.101 4.640 -0.000 0.000 0.253 79 D C 0.681 176.946 176.300 -0.058 0.000 1.395 79 D CA -0.079 53.887 54.000 -0.057 0.000 0.820 79 D CB 0.061 40.850 40.800 -0.018 0.000 1.431 79 D HN 0.535 nan 8.370 nan 0.000 0.690 80 G N 0.486 109.196 108.800 -0.150 0.000 2.860 80 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.553 80 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.553 80 G C 0.225 175.093 174.900 -0.054 0.000 1.439 80 G CA -0.110 44.938 45.100 -0.087 0.000 0.879 80 G HN 0.415 nan 8.290 nan 0.000 0.545 81 L N -0.142 121.048 121.223 -0.056 0.000 2.249 81 L HA 0.289 4.629 4.340 -0.000 0.000 0.207 81 L C 2.865 179.741 176.870 0.010 0.000 1.090 81 L CA 0.695 55.491 54.840 -0.074 0.000 0.802 81 L CB -0.266 41.606 42.059 -0.313 0.000 0.947 81 L HN 0.634 nan 8.230 nan 0.000 0.453 82 L N -0.232 121.042 121.223 0.084 0.000 2.083 82 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 82 L C 2.792 179.657 176.870 -0.007 0.000 1.083 82 L CA 1.056 55.953 54.840 0.096 0.000 0.752 82 L CB -0.759 41.366 42.059 0.110 0.000 0.899 82 L HN 0.329 nan 8.230 nan 0.000 0.433 83 A N -1.077 121.686 122.820 -0.095 0.000 1.948 83 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 83 A C 0.884 178.294 177.584 -0.289 0.000 1.177 83 A CA 1.269 53.175 52.037 -0.218 0.000 0.636 83 A CB -0.697 18.109 19.000 -0.323 0.000 0.815 83 A HN 0.374 nan 8.150 nan 0.000 0.449 84 H N -0.512 118.552 119.070 -0.010 0.000 2.562 84 H HA 0.596 5.152 4.556 -0.000 0.000 0.314 84 H C 0.055 175.380 175.328 -0.006 0.000 1.079 84 H CA 0.210 56.249 56.048 -0.016 0.000 1.349 84 H CB 0.591 30.332 29.762 -0.035 0.000 1.432 84 H HN 0.526 nan 8.280 nan 0.000 0.479 85 I N -1.182 119.455 120.570 0.113 0.000 3.383 85 I HA 0.673 4.843 4.170 -0.000 0.000 0.322 85 I C -0.036 176.105 176.117 0.041 0.000 1.296 85 I CA -1.100 60.236 61.300 0.059 0.000 0.933 85 I CB 1.141 39.162 38.000 0.036 0.000 1.286 85 I HN 0.466 nan 8.210 nan 0.000 0.464 86 A N -0.197 122.638 122.820 0.025 0.000 1.936 86 A HA 0.791 5.110 4.320 -0.000 0.000 0.197 86 A C -2.155 175.436 177.584 0.013 0.000 2.189 86 A CA 0.069 52.117 52.037 0.017 0.000 1.491 86 A CB -1.547 17.459 19.000 0.009 0.000 1.021 86 A HN 0.703 nan 8.150 nan 0.000 0.537 90 L N 5.176 126.372 121.223 -0.045 0.000 2.319 90 L HA 0.691 5.030 4.340 -0.000 0.000 0.280 90 L C -0.508 176.319 176.870 -0.071 0.000 1.099 90 L CA -0.467 54.333 54.840 -0.066 0.000 0.828 90 L CB 0.859 42.857 42.059 -0.102 0.000 1.150 90 L HN 0.535 nan 8.230 nan 0.000 0.442 91 V N 6.138 126.010 119.914 -0.069 0.000 2.417 91 V HA 0.304 4.424 4.120 -0.000 0.000 0.291 91 V C -0.278 175.757 176.094 -0.099 0.000 1.024 91 V CA -0.696 61.560 62.300 -0.073 0.000 0.861 91 V CB 1.666 33.446 31.823 -0.073 0.000 0.985 91 V HN 0.435 nan 8.190 nan 0.000 0.436 92 L N 4.494 125.659 121.223 -0.098 0.000 2.301 92 L HA 0.504 4.843 4.340 -0.000 0.000 0.278 92 L C 0.179 177.022 176.870 -0.045 0.000 1.022 92 L CA -0.280 54.524 54.840 -0.060 0.000 0.854 92 L CB 0.992 42.992 42.059 -0.099 0.000 1.226 92 L HN 0.564 nan 8.230 nan 0.000 0.429 93 E N 2.004 122.168 120.200 -0.060 0.000 2.046 93 E HA 0.208 4.558 4.350 -0.000 0.000 0.279 93 E C -0.257 176.361 176.600 0.030 0.000 0.989 93 E CA 0.010 56.377 56.400 -0.054 0.000 0.798 93 E CB 0.932 30.506 29.700 -0.211 0.000 1.086 93 E HN 0.634 nan 8.360 nan 0.000 0.399 94 C N 2.537 121.878 119.300 0.067 0.000 3.104 94 C HA 0.282 4.742 4.460 -0.000 0.000 0.284 94 C C 0.906 175.952 174.990 0.094 0.000 1.326 94 C CA -0.382 58.712 59.018 0.127 0.000 1.725 94 C CB -0.693 27.171 27.740 0.206 0.000 2.156 94 C HN 0.468 nan 8.230 nan 0.000 0.638 95 S N 1.307 117.053 115.700 0.077 0.000 2.589 95 S HA 0.208 4.678 4.470 -0.000 0.000 0.265 95 S C 0.354 174.987 174.600 0.055 0.000 1.342 95 S CA 0.422 58.668 58.200 0.076 0.000 1.005 95 S CB 0.419 63.671 63.200 0.088 0.000 0.909 95 S HN 0.474 nan 8.310 nan 0.000 0.555 96 T N 2.766 117.350 114.554 0.049 0.000 2.743 96 T HA 0.581 4.931 4.350 -0.000 0.000 0.292 96 T C 0.047 174.768 174.700 0.035 0.000 0.972 96 T CA -0.355 61.763 62.100 0.031 0.000 0.967 96 T CB -0.520 68.359 68.868 0.018 0.000 0.926 96 T HN 0.538 nan 8.240 nan 0.000 0.459 97 I N -0.391 120.196 120.570 0.029 0.000 3.095 97 I HA 0.893 5.062 4.170 -0.000 0.000 0.310 97 I C -0.196 175.933 176.117 0.021 0.000 1.196 97 I CA -1.904 59.415 61.300 0.030 0.000 0.985 97 I CB 1.715 39.739 38.000 0.040 0.000 1.250 97 I HN 0.546 nan 8.210 nan 0.000 0.446 98 A N 3.946 126.777 122.820 0.018 0.000 2.546 98 A HA 0.319 4.639 4.320 -0.000 0.000 0.243 98 A C -1.739 175.856 177.584 0.017 0.000 1.063 98 A CA -0.653 51.391 52.037 0.013 0.000 0.757 98 A CB -0.650 18.357 19.000 0.011 0.000 0.991 98 A HN 0.744 nan 8.150 nan 0.000 0.503 99 P HA -0.176 nan 4.420 nan 0.000 0.216 99 P C 1.661 178.973 177.300 0.021 0.000 1.154 99 P CA 2.170 65.280 63.100 0.017 0.000 0.865 99 P CB -0.001 31.701 31.700 0.003 0.000 0.789 100 T N -0.908 113.654 114.554 0.014 0.000 2.652 100 T HA -0.205 4.145 4.350 -0.000 0.000 0.267 100 T C 1.994 176.708 174.700 0.023 0.000 1.039 100 T CA 2.076 64.185 62.100 0.015 0.000 1.153 100 T CB -1.162 67.712 68.868 0.010 0.000 0.863 100 T HN 0.171 nan 8.240 nan 0.000 0.428 101 S N 1.073 116.787 115.700 0.023 0.000 2.370 101 S HA -0.138 4.332 4.470 -0.000 0.000 0.226 101 S C 2.346 176.961 174.600 0.026 0.000 1.033 101 S CA 1.521 59.736 58.200 0.026 0.000 1.011 101 S CB -0.560 62.656 63.200 0.027 0.000 0.852 101 S HN 0.518 nan 8.310 nan 0.000 0.457 102 A N 1.479 124.321 122.820 0.038 0.000 1.933 102 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 102 A C 2.291 179.963 177.584 0.147 0.000 1.175 102 A CA 1.355 53.432 52.037 0.065 0.000 0.628 102 A CB -0.581 18.478 19.000 0.099 0.000 0.814 102 A HN 0.643 nan 8.150 nan 0.000 0.444 103 R N -0.644 119.922 120.500 0.110 0.000 2.075 103 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 103 R C 2.324 178.675 176.300 0.085 0.000 1.126 103 R CA 1.613 57.773 56.100 0.099 0.000 0.963 103 R CB -0.255 30.064 30.300 0.031 0.000 0.858 103 R HN 0.555 nan 8.270 nan 0.000 0.435 104 K N 1.153 121.582 120.400 0.048 0.000 2.009 104 K HA -0.152 4.168 4.320 -0.000 0.000 0.210 104 K C 1.900 178.511 176.600 0.018 0.000 1.049 104 K CA 1.548 57.853 56.287 0.030 0.000 0.929 104 K CB -0.154 32.360 32.500 0.023 0.000 0.714 104 K HN 0.053 nan 8.250 nan 0.000 0.440 105 I N 0.226 120.790 120.570 -0.011 0.000 2.226 105 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 105 I C 2.413 178.473 176.117 -0.095 0.000 1.100 105 I CA 1.243 62.490 61.300 -0.088 0.000 1.374 105 I CB -0.477 37.397 38.000 -0.210 0.000 1.057 105 I HN 0.342 nan 8.210 nan 0.000 0.413 106 H N 0.721 119.746 119.070 -0.075 0.000 2.319 106 H HA -0.183 4.373 4.556 -0.000 0.000 0.297 106 H C 2.339 177.644 175.328 -0.040 0.000 1.097 106 H CA 1.956 57.968 56.048 -0.060 0.000 1.285 106 H CB -0.098 29.641 29.762 -0.039 0.000 1.368 106 H HN 0.401 nan 8.280 nan 0.000 0.495 107 A N 0.824 123.706 122.820 0.104 0.000 1.898 107 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 107 A C 2.700 180.300 177.584 0.027 0.000 1.181 107 A CA 1.582 53.651 52.037 0.053 0.000 0.620 107 A CB -0.737 18.284 19.000 0.036 0.000 0.819 107 A HN 0.451 nan 8.150 nan 0.000 0.442 108 A N -0.032 122.797 122.820 0.014 0.000 1.902 108 A HA 0.171 4.491 4.320 -0.000 0.000 0.217 108 A C 2.509 180.092 177.584 -0.001 0.000 1.181 108 A CA 2.033 54.073 52.037 0.005 0.000 0.623 108 A CB -1.047 17.956 19.000 0.005 0.000 0.818 108 A HN 1.049 nan 8.150 nan 0.000 0.443 109 A N -0.149 122.659 122.820 -0.019 0.000 1.908 109 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 109 A C 2.268 179.852 177.584 0.001 0.000 1.181 109 A CA 1.735 53.757 52.037 -0.025 0.000 0.627 109 A CB -0.493 18.460 19.000 -0.078 0.000 0.818 109 A HN 0.560 nan 8.150 nan 0.000 0.445 110 R N -0.983 119.529 120.500 0.020 0.000 2.073 110 R HA -0.138 4.202 4.340 -0.000 0.000 0.234 110 R C 2.109 178.417 176.300 0.014 0.000 1.134 110 R CA 1.405 57.519 56.100 0.024 0.000 0.952 110 R CB -0.312 30.008 30.300 0.034 0.000 0.850 110 R HN 0.564 nan 8.270 nan 0.000 0.433 111 E N 0.647 120.853 120.200 0.011 0.000 2.492 111 E HA -0.207 4.143 4.350 -0.000 0.000 0.204 111 E C 1.399 178.001 176.600 0.003 0.000 1.073 111 E CA 1.149 57.553 56.400 0.007 0.000 0.887 111 E CB 0.001 29.704 29.700 0.006 0.000 0.813 111 E HN 0.170 nan 8.360 nan 0.000 0.562 112 R N -2.227 118.275 120.500 0.003 0.000 2.521 112 R HA 0.169 4.509 4.340 -0.000 0.000 0.289 112 R C 0.815 177.116 176.300 0.003 0.000 0.936 112 R CA 0.801 56.902 56.100 0.001 0.000 1.089 112 R CB 0.577 30.877 30.300 -0.001 0.000 1.348 112 R HN 0.157 nan 8.270 nan 0.000 0.536 113 G N 1.497 110.299 108.800 0.005 0.000 2.144 113 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.218 113 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.218 113 G C -0.300 174.603 174.900 0.005 0.000 0.988 113 G CA 0.094 45.197 45.100 0.005 0.000 0.659 113 G HN 0.140 nan 8.290 nan 0.000 0.522 114 L N 0.664 121.889 121.223 0.004 0.000 2.325 114 L HA 0.778 5.118 4.340 -0.000 0.000 0.279 114 L C 1.065 177.935 176.870 -0.000 0.000 1.054 114 L CA -0.436 54.403 54.840 -0.002 0.000 0.804 114 L CB 1.548 43.603 42.059 -0.006 0.000 1.200 114 L HN 0.290 nan 8.230 nan 0.000 0.436 118 D N 1.957 122.497 120.400 0.234 0.000 2.280 118 D HA 0.485 5.125 4.640 -0.000 0.000 0.243 118 D C -0.168 176.222 176.300 0.150 0.000 1.129 118 D CA -0.384 53.705 54.000 0.148 0.000 0.848 118 D CB 2.526 43.439 40.800 0.189 0.000 1.107 118 D HN 0.593 nan 8.370 nan 0.000 0.471 119 A N 4.003 126.913 122.820 0.150 0.000 3.410 119 A HA 0.353 4.672 4.320 -0.000 0.000 0.276 119 A C -2.568 175.143 177.584 0.211 0.000 0.995 119 A CA -1.086 51.057 52.037 0.177 0.000 0.934 119 A CB 0.557 19.689 19.000 0.221 0.000 1.191 119 A HN 0.432 nan 8.150 nan 0.000 0.511 120 P HA 0.222 nan 4.420 nan 0.000 0.270 120 P C -0.138 177.136 177.300 -0.044 0.000 1.223 120 P CA 0.233 63.355 63.100 0.036 0.000 0.785 120 P CB 1.480 33.183 31.700 0.006 0.000 0.923 121 V N 0.484 120.322 119.914 -0.127 0.000 2.914 121 V HA 0.575 4.695 4.120 -0.000 0.000 0.314 121 V C -0.433 175.508 176.094 -0.255 0.000 1.084 121 V CA -0.426 61.695 62.300 -0.298 0.000 0.963 121 V CB 2.196 33.785 31.823 -0.390 0.000 1.025 121 V HN 0.788 nan 8.190 nan 0.000 0.432 122 S N 2.895 118.422 115.700 -0.288 0.000 2.541 122 S HA 0.948 5.418 4.470 -0.000 0.000 0.280 122 S C -0.480 173.983 174.600 -0.228 0.000 1.112 122 S CA 0.459 58.495 58.200 -0.273 0.000 0.925 122 S CB 1.415 64.463 63.200 -0.255 0.000 1.067 122 S HN 2.341 nan 8.310 nan 0.000 0.479 123 G N 1.537 110.208 108.800 -0.214 0.000 2.381 123 G HA2 0.377 4.337 3.960 -0.000 0.000 0.672 123 G HA3 0.377 4.337 3.960 -0.000 0.000 0.672 123 G C -0.084 174.768 174.900 -0.079 0.000 1.324 123 G CA -0.307 44.736 45.100 -0.094 0.000 0.975 123 G HN 1.224 nan 8.290 nan 0.000 0.593 124 G N -1.497 107.315 108.800 0.019 0.000 2.547 124 G HA2 0.551 4.511 3.960 -0.000 0.000 0.291 124 G HA3 0.551 4.511 3.960 -0.000 0.000 0.291 124 G C 1.260 176.156 174.900 -0.007 0.000 1.211 124 G CA 1.051 46.179 45.100 0.047 0.000 0.950 124 G HN 1.339 nan 8.290 nan 0.000 0.504 125 T N 0.232 114.769 114.554 -0.029 0.000 2.714 125 T HA -0.233 4.116 4.350 -0.000 0.000 0.268 125 T C 2.634 177.282 174.700 -0.087 0.000 1.036 125 T CA 2.572 64.562 62.100 -0.183 0.000 1.148 125 T CB -0.390 68.226 68.868 -0.421 0.000 0.856 125 T HN 0.641 nan 8.240 nan 0.000 0.462 126 A N 0.485 123.299 122.820 -0.010 0.000 1.898 126 A HA 0.182 4.502 4.320 -0.000 0.000 0.216 126 A C 2.600 180.194 177.584 0.016 0.000 1.181 126 A CA 1.856 53.902 52.037 0.015 0.000 0.620 126 A CB -1.246 17.785 19.000 0.051 0.000 0.819 126 A HN 0.547 nan 8.150 nan 0.000 0.442 127 G N -0.467 108.345 108.800 0.021 0.000 2.418 127 G HA2 0.023 3.983 3.960 -0.000 0.000 0.217 127 G HA3 0.023 3.983 3.960 -0.000 0.000 0.217 127 G C 1.753 176.651 174.900 -0.003 0.000 1.158 127 G CA 1.435 46.543 45.100 0.013 0.000 0.771 127 G HN 0.770 nan 8.290 nan 0.000 0.545 128 A N 1.245 124.051 122.820 -0.023 0.000 1.883 128 A HA 0.215 4.535 4.320 -0.000 0.000 0.217 128 A C 2.826 180.411 177.584 0.001 0.000 1.186 128 A CA 2.431 54.459 52.037 -0.014 0.000 0.624 128 A CB -0.855 18.127 19.000 -0.031 0.000 0.822 128 A HN 0.792 nan 8.150 nan 0.000 0.444 129 A N -0.301 122.511 122.820 -0.014 0.000 1.873 129 A HA 0.196 4.516 4.320 -0.000 0.000 0.215 129 A C 2.465 180.057 177.584 0.012 0.000 1.186 129 A CA 2.030 54.062 52.037 -0.007 0.000 0.616 129 A CB -0.974 18.017 19.000 -0.016 0.000 0.823 129 A HN 1.110 nan 8.150 nan 0.000 0.442 130 A N -1.802 121.029 122.820 0.019 0.000 2.066 130 A HA 0.355 4.675 4.320 -0.000 0.000 0.218 130 A C 1.901 179.512 177.584 0.045 0.000 1.157 130 A CA 1.475 53.529 52.037 0.030 0.000 0.670 130 A CB -0.983 18.036 19.000 0.031 0.000 0.804 130 A HN 2.008 nan 8.150 nan 0.000 0.453 131 G N -1.200 107.633 108.800 0.055 0.000 2.149 131 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.235 131 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.235 131 G C 0.558 175.514 174.900 0.094 0.000 1.018 131 G CA 1.166 46.320 45.100 0.090 0.000 0.728 131 G HN 1.402 nan 8.290 nan 0.000 0.508 132 T N -1.673 112.919 114.554 0.064 0.000 3.182 132 T HA 0.585 4.935 4.350 -0.000 0.000 0.277 132 T C 1.081 175.798 174.700 0.030 0.000 1.013 132 T CA -0.325 61.810 62.100 0.058 0.000 0.900 132 T CB 0.359 69.259 68.868 0.052 0.000 1.098 132 T HN 0.451 nan 8.240 nan 0.000 0.543 133 L N 2.604 123.820 121.223 -0.013 0.000 2.506 133 L HA 0.260 4.600 4.340 -0.000 0.000 0.281 133 L C 1.102 177.875 176.870 -0.162 0.000 1.228 133 L CA -0.025 54.722 54.840 -0.156 0.000 0.850 133 L CB 0.405 42.246 42.059 -0.363 0.000 1.110 133 L HN 0.309 nan 8.230 nan 0.000 0.496 134 T N 1.311 115.750 114.554 -0.192 0.000 2.837 134 T HA 0.510 4.860 4.350 -0.000 0.000 0.285 134 T C -0.366 174.172 174.700 -0.269 0.000 0.984 134 T CA -0.435 61.607 62.100 -0.097 0.000 1.049 134 T CB 0.422 69.346 68.868 0.093 0.000 0.947 134 T HN 0.220 nan 8.240 nan 0.000 0.472 138 G N 1.492 110.393 108.800 0.169 0.000 2.400 138 G HA2 0.942 4.902 3.960 -0.000 0.000 0.333 138 G HA3 0.942 4.902 3.960 -0.000 0.000 0.333 138 G C 0.080 175.077 174.900 0.161 0.000 1.143 138 G CA 0.087 45.276 45.100 0.149 0.000 0.914 138 G HN 1.812 nan 8.290 nan 0.000 0.480 139 G N 0.827 109.708 108.800 0.134 0.000 2.334 139 G HA2 0.201 4.161 3.960 -0.000 0.000 0.315 139 G HA3 0.201 4.161 3.960 -0.000 0.000 0.315 139 G C -1.406 173.594 174.900 0.167 0.000 1.284 139 G CA -0.920 44.239 45.100 0.098 0.000 0.985 139 G HN 0.667 nan 8.290 nan 0.000 0.504 140 D N 0.661 121.117 120.400 0.093 0.000 2.389 140 D HA 0.495 5.134 4.640 -0.000 0.000 0.247 140 D C 1.566 177.887 176.300 0.036 0.000 1.128 140 D CA 0.624 54.672 54.000 0.080 0.000 0.884 140 D CB 1.455 42.282 40.800 0.045 0.000 1.194 140 D HN 0.832 nan 8.370 nan 0.000 0.441 141 A N 3.218 126.084 122.820 0.076 0.000 1.917 141 A HA -0.261 4.058 4.320 -0.000 0.000 0.219 141 A C 1.869 179.431 177.584 -0.036 0.000 1.182 141 A CA 1.452 53.485 52.037 -0.007 0.000 0.633 141 A CB -0.425 18.625 19.000 0.083 0.000 0.819 141 A HN 0.688 nan 8.150 nan 0.000 0.448 142 E N -0.606 119.592 120.200 -0.003 0.000 2.048 142 E HA -0.259 4.091 4.350 -0.000 0.000 0.202 142 E C 2.373 178.958 176.600 -0.025 0.000 1.021 142 E CA 1.441 57.835 56.400 -0.009 0.000 0.825 142 E CB -0.326 29.375 29.700 0.001 0.000 0.756 142 E HN 0.624 nan 8.360 nan 0.000 0.454 143 A N 0.962 123.770 122.820 -0.020 0.000 1.969 143 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 143 A C 2.123 179.681 177.584 -0.042 0.000 1.169 143 A CA 0.983 53.004 52.037 -0.026 0.000 0.635 143 A CB -0.464 18.537 19.000 0.002 0.000 0.810 143 A HN 0.241 nan 8.150 nan 0.000 0.445 144 L N -0.189 121.000 121.223 -0.057 0.000 2.046 144 L HA -0.143 4.196 4.340 -0.000 0.000 0.208 144 L C 2.096 178.944 176.870 -0.038 0.000 1.077 144 L CA 2.275 57.086 54.840 -0.047 0.000 0.747 144 L CB -0.610 41.312 42.059 -0.228 0.000 0.896 144 L HN 0.304 nan 8.230 nan 0.000 0.432 145 E N 0.213 120.381 120.200 -0.053 0.000 2.077 145 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 145 E C 2.241 178.809 176.600 -0.053 0.000 0.989 145 E CA 1.314 57.691 56.400 -0.039 0.000 0.800 145 E CB -0.242 29.442 29.700 -0.027 0.000 0.746 145 E HN 0.520 nan 8.360 nan 0.000 0.452 146 K N 0.390 120.750 120.400 -0.066 0.000 2.057 146 K HA -0.042 4.277 4.320 -0.000 0.000 0.207 146 K C 1.998 178.507 176.600 -0.152 0.000 1.049 146 K CA 1.328 57.564 56.287 -0.086 0.000 0.931 146 K CB -0.143 32.311 32.500 -0.078 0.000 0.714 146 K HN 0.080 nan 8.250 nan 0.000 0.440 147 A N 1.108 123.796 122.820 -0.220 0.000 2.119 147 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 147 A C 1.943 179.222 177.584 -0.509 0.000 1.153 147 A CA 0.850 52.602 52.037 -0.475 0.000 0.692 147 A CB -0.390 18.196 19.000 -0.690 0.000 0.799 147 A HN 0.222 nan 8.150 nan 0.000 0.458 148 R N 0.284 120.668 120.500 -0.193 0.000 2.097 148 R HA -0.153 4.187 4.340 -0.000 0.000 0.236 148 R C -0.988 175.266 176.300 -0.077 0.000 1.135 148 R CA 2.228 58.299 56.100 -0.047 0.000 0.934 148 R CB -1.237 29.069 30.300 0.010 0.000 0.846 148 R HN 0.350 nan 8.270 nan 0.000 0.431 149 P HA -0.147 nan 4.420 nan 0.000 0.218 149 P C 0.960 178.249 177.300 -0.020 0.000 1.146 149 P CA 1.272 64.373 63.100 0.002 0.000 0.813 149 P CB -0.034 31.700 31.700 0.056 0.000 0.778 150 L N -2.862 118.226 121.223 -0.224 0.000 2.095 150 L HA -0.066 4.274 4.340 -0.000 0.000 0.204 150 L C 2.359 179.070 176.870 -0.265 0.000 1.080 150 L CA 1.189 55.819 54.840 -0.351 0.000 0.759 150 L CB -0.769 40.938 42.059 -0.587 0.000 0.914 150 L HN -0.060 nan 8.230 nan 0.000 0.439 151 F N 0.462 120.221 119.950 -0.318 0.000 2.146 151 F HA -0.189 4.337 4.527 -0.001 0.000 0.298 151 F C 2.518 178.221 175.800 -0.162 0.000 1.096 151 F CA 0.794 58.471 58.000 -0.539 0.000 1.275 151 F CB -0.156 38.466 39.000 -0.630 0.000 1.008 151 F HN 0.097 nan 8.300 nan 0.000 0.480 152 E N 0.685 120.953 120.200 0.114 0.000 2.204 152 E HA -0.091 4.259 4.350 -0.000 0.000 0.195 152 E C 1.182 177.860 176.600 0.130 0.000 0.990 152 E CA 0.350 56.818 56.400 0.114 0.000 0.821 152 E CB -0.135 29.610 29.700 0.075 0.000 0.750 152 E HN 0.316 nan 8.360 nan 0.000 0.477 156 R N -1.099 119.494 120.500 0.155 0.000 3.007 156 R HA 0.262 4.601 4.340 -0.000 0.000 0.162 156 R C -0.271 176.036 176.300 0.012 0.000 1.083 156 R CA -0.088 56.058 56.100 0.077 0.000 1.093 156 R CB -0.079 30.255 30.300 0.056 0.000 1.305 156 R HN 0.407 nan 8.270 nan 0.000 0.511 157 N N 1.306 119.988 118.700 -0.030 0.000 2.458 157 N HA 0.228 4.968 4.740 -0.000 0.000 0.270 157 N C -1.080 174.260 175.510 -0.283 0.000 1.102 157 N CA 0.219 53.128 53.050 -0.235 0.000 0.967 157 N CB 1.230 39.585 38.487 -0.220 0.000 1.078 157 N HN 0.249 nan 8.380 nan 0.000 0.471 158 I N 3.179 123.477 120.570 -0.453 0.000 2.420 158 I HA 0.321 4.491 4.170 -0.000 0.000 0.282 158 I C -0.753 175.106 176.117 -0.431 0.000 1.019 158 I CA -0.483 60.629 61.300 -0.313 0.000 1.130 158 I CB 0.593 38.482 38.000 -0.185 0.000 1.262 158 I HN 0.231 nan 8.210 nan 0.000 0.454 159 F N 3.951 123.893 119.950 -0.012 0.000 2.436 159 F HA 0.343 4.869 4.527 -0.001 0.000 0.340 159 F C 0.546 176.379 175.800 0.055 0.000 1.113 159 F CA -0.736 57.274 58.000 0.017 0.000 1.022 159 F CB 0.956 39.957 39.000 0.002 0.000 1.128 159 F HN 0.410 nan 8.300 nan 0.000 0.466 160 H N 3.022 122.174 119.070 0.138 0.000 2.969 160 H HA 0.416 4.972 4.556 -0.000 0.000 0.269 160 H C 0.528 175.902 175.328 0.078 0.000 1.223 160 H CA -0.807 55.286 56.048 0.075 0.000 1.400 160 H CB 1.006 30.799 29.762 0.051 0.000 1.500 160 H HN 0.738 nan 8.280 nan 0.000 0.486 161 A N 3.207 126.112 122.820 0.142 0.000 2.014 161 A HA 0.364 4.684 4.320 -0.000 0.000 0.218 161 A C 1.323 178.836 177.584 -0.118 0.000 1.163 161 A CA 1.077 53.116 52.037 0.004 0.000 0.652 161 A CB -0.030 18.979 19.000 0.016 0.000 0.808 161 A HN 0.894 nan 8.150 nan 0.000 0.449 162 G N -2.219 106.447 108.800 -0.224 0.000 2.368 162 G HA2 0.325 4.285 3.960 -0.000 0.000 0.269 162 G HA3 0.325 4.285 3.960 -0.000 0.000 0.269 162 G C -3.196 171.593 174.900 -0.185 0.000 1.291 162 G CA -0.091 44.843 45.100 -0.278 0.000 0.903 162 G HN 0.094 nan 8.290 nan 0.000 0.483 163 P HA 0.278 nan 4.420 nan 0.000 0.312 163 P C -0.695 176.523 177.300 -0.136 0.000 1.307 163 P CA -0.240 62.809 63.100 -0.087 0.000 0.738 163 P CB 0.171 31.817 31.700 -0.090 0.000 1.422 164 D N -0.994 119.246 120.400 -0.267 0.000 2.533 164 D HA 0.246 4.886 4.640 -0.000 0.000 0.236 164 D C 1.578 177.698 176.300 -0.300 0.000 1.137 164 D CA 1.963 55.603 54.000 -0.599 0.000 0.867 164 D CB -0.541 39.830 40.800 -0.716 0.000 1.170 164 D HN 0.722 nan 8.370 nan 0.000 0.474 165 G N 1.886 110.589 108.800 -0.162 0.000 2.225 165 G HA2 -0.353 3.606 3.960 -0.000 0.000 0.254 165 G HA3 -0.353 3.606 3.960 -0.000 0.000 0.254 165 G C 1.185 176.084 174.900 -0.002 0.000 0.988 165 G CA 0.723 45.825 45.100 0.003 0.000 0.625 165 G HN 0.716 nan 8.290 nan 0.000 0.527 166 A N 0.426 123.232 122.820 -0.023 0.000 2.014 166 A HA 0.418 4.738 4.320 -0.000 0.000 0.218 166 A C 2.667 180.251 177.584 0.000 0.000 1.163 166 A CA 2.045 54.068 52.037 -0.023 0.000 0.652 166 A CB -0.789 18.183 19.000 -0.046 0.000 0.808 166 A HN 1.567 nan 8.150 nan 0.000 0.449 167 G N -0.870 107.952 108.800 0.037 0.000 2.404 167 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.215 167 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.215 167 G C 1.513 176.424 174.900 0.017 0.000 1.174 167 G CA 0.864 45.990 45.100 0.044 0.000 0.780 167 G HN 0.452 nan 8.290 nan 0.000 0.537 168 Q N 0.298 120.113 119.800 0.025 0.000 2.124 168 Q HA -0.037 4.303 4.340 -0.000 0.000 0.202 168 Q C 2.937 178.929 176.000 -0.014 0.000 0.977 168 Q CA 0.898 56.706 55.803 0.008 0.000 0.850 168 Q CB -0.722 28.028 28.738 0.020 0.000 0.901 168 Q HN 0.425 nan 8.270 nan 0.000 0.429 169 V N 1.275 121.179 119.914 -0.017 0.000 2.307 169 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 169 V C 2.416 178.481 176.094 -0.048 0.000 1.045 169 V CA 1.756 64.038 62.300 -0.031 0.000 1.024 169 V CB -1.134 30.669 31.823 -0.033 0.000 0.651 169 V HN 0.318 nan 8.190 nan 0.000 0.449 170 A N 0.181 122.969 122.820 -0.054 0.000 1.902 170 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 170 A C 2.225 179.752 177.584 -0.096 0.000 1.181 170 A CA 2.321 54.309 52.037 -0.081 0.000 0.623 170 A CB -0.496 18.453 19.000 -0.085 0.000 0.818 170 A HN 0.475 nan 8.150 nan 0.000 0.443 171 K N 0.311 120.664 120.400 -0.079 0.000 2.026 171 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 171 K C 1.862 178.403 176.600 -0.100 0.000 1.048 171 K CA 2.131 58.360 56.287 -0.097 0.000 0.929 171 K CB -0.814 31.643 32.500 -0.071 0.000 0.713 171 K HN 0.511 nan 8.250 nan 0.000 0.439 172 V N -1.359 118.512 119.914 -0.071 0.000 2.548 172 V HA -0.169 3.951 4.120 -0.000 0.000 0.249 172 V C 2.163 178.215 176.094 -0.069 0.000 1.055 172 V CA 1.675 63.937 62.300 -0.063 0.000 1.065 172 V CB -0.981 30.819 31.823 -0.040 0.000 0.681 172 V HN 0.367 nan 8.190 nan 0.000 0.462 173 C N 1.010 120.267 119.300 -0.072 0.000 2.446 173 C HA -0.073 4.387 4.460 -0.000 0.000 0.277 173 C C 2.747 177.680 174.990 -0.094 0.000 1.275 173 C CA 1.911 60.886 59.018 -0.072 0.000 1.727 173 C CB -1.648 26.048 27.740 -0.073 0.000 2.010 173 C HN 0.838 nan 8.230 nan 0.000 0.486 174 N N 1.273 119.898 118.700 -0.126 0.000 2.084 174 N HA -0.124 4.616 4.740 -0.000 0.000 0.190 174 N C 1.342 176.742 175.510 -0.183 0.000 1.030 174 N CA 1.789 54.739 53.050 -0.168 0.000 0.849 174 N CB -0.251 38.111 38.487 -0.209 0.000 1.012 174 N HN 0.376 nan 8.380 nan 0.000 0.423 175 N N 0.086 118.677 118.700 -0.181 0.000 2.244 175 N HA -0.128 4.612 4.740 -0.000 0.000 0.183 175 N C 1.446 176.884 175.510 -0.120 0.000 1.016 175 N CA 0.562 53.496 53.050 -0.193 0.000 0.866 175 N CB -0.268 38.102 38.487 -0.194 0.000 0.980 175 N HN 0.450 nan 8.380 nan 0.000 0.430 176 Q N -0.039 119.713 119.800 -0.081 0.000 2.084 176 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 176 Q C 1.841 177.834 176.000 -0.013 0.000 0.978 176 Q CA 0.973 56.755 55.803 -0.035 0.000 0.844 176 Q CB -0.109 28.614 28.738 -0.025 0.000 0.898 176 Q HN 0.264 nan 8.270 nan 0.000 0.426 177 L N 0.673 121.873 121.223 -0.038 0.000 2.046 177 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 177 L C 2.133 179.003 176.870 -0.000 0.000 1.077 177 L CA 1.427 56.255 54.840 -0.021 0.000 0.747 177 L CB -0.834 41.197 42.059 -0.046 0.000 0.896 177 L HN 0.406 nan 8.230 nan 0.000 0.432 178 L N 0.052 121.245 121.223 -0.049 0.000 2.042 178 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 178 L C 2.460 179.420 176.870 0.149 0.000 1.076 178 L CA 2.197 57.031 54.840 -0.009 0.000 0.749 178 L CB -1.267 40.686 42.059 -0.178 0.000 0.893 178 L HN 0.293 nan 8.230 nan 0.000 0.432 179 A N -1.201 121.696 122.820 0.129 0.000 1.898 179 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 179 A C 2.264 180.009 177.584 0.268 0.000 1.181 179 A CA 1.875 54.068 52.037 0.260 0.000 0.620 179 A CB -1.088 18.014 19.000 0.170 0.000 0.819 179 A HN 0.305 nan 8.150 nan 0.000 0.442 180 V N 0.831 120.845 119.914 0.167 0.000 2.295 180 V HA -0.152 3.968 4.120 -0.000 0.000 0.246 180 V C 1.636 177.809 176.094 0.132 0.000 1.049 180 V CA 1.562 63.944 62.300 0.135 0.000 1.024 180 V CB -1.421 30.452 31.823 0.084 0.000 0.648 180 V HN 0.672 nan 8.190 nan 0.000 0.447 184 G N 1.602 110.425 108.800 0.038 0.000 2.513 184 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.219 184 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.219 184 G C 1.394 176.267 174.900 -0.045 0.000 1.160 184 G CA 2.329 47.418 45.100 -0.018 0.000 0.767 184 G HN 0.335 nan 8.290 nan 0.000 0.571 185 T N 1.585 116.150 114.554 0.018 0.000 2.708 185 T HA 0.050 4.400 4.350 -0.000 0.000 0.266 185 T C 2.820 177.526 174.700 0.010 0.000 1.037 185 T CA 1.588 63.703 62.100 0.026 0.000 1.146 185 T CB -0.423 68.495 68.868 0.083 0.000 0.865 185 T HN 0.401 nan 8.240 nan 0.000 0.435 186 A N 1.993 124.831 122.820 0.030 0.000 1.902 186 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 186 A C 2.252 179.736 177.584 -0.166 0.000 1.181 186 A CA 1.944 54.029 52.037 0.080 0.000 0.623 186 A CB -0.594 18.540 19.000 0.223 0.000 0.818 186 A HN 0.771 nan 8.150 nan 0.000 0.443 187 E N 0.147 120.002 120.200 -0.575 0.000 2.152 187 E HA 0.187 4.537 4.350 -0.000 0.000 0.192 187 E C 1.237 177.626 176.600 -0.351 0.000 0.983 187 E CA 0.553 56.418 56.400 -0.892 0.000 0.818 187 E CB -0.376 28.703 29.700 -1.034 0.000 0.758 187 E HN 0.520 nan 8.360 nan 0.000 0.467 191 L N 1.570 122.758 121.223 -0.058 0.000 1.989 191 L HA 0.090 4.429 4.340 -0.000 0.000 0.211 191 L C 2.265 179.086 176.870 -0.082 0.000 1.071 191 L CA 3.240 58.047 54.840 -0.056 0.000 0.749 191 L CB -1.066 40.950 42.059 -0.071 0.000 0.890 191 L HN 0.452 nan 8.230 nan 0.000 0.431 192 G N -1.038 107.686 108.800 -0.128 0.000 2.459 192 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.217 192 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.217 192 G C 1.540 176.344 174.900 -0.161 0.000 1.183 192 G CA 1.238 46.253 45.100 -0.141 0.000 0.776 192 G HN 0.349 nan 8.290 nan 0.000 0.552 193 V N 1.564 121.325 119.914 -0.256 0.000 2.407 193 V HA -0.111 4.009 4.120 -0.000 0.000 0.248 193 V C 3.267 179.308 176.094 -0.089 0.000 1.055 193 V CA 1.892 64.042 62.300 -0.250 0.000 1.049 193 V CB -0.767 30.754 31.823 -0.503 0.000 0.662 193 V HN 0.482 nan 8.190 nan 0.000 0.455 194 A N -0.283 122.510 122.820 -0.044 0.000 2.067 194 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 194 A C 1.785 179.366 177.584 -0.006 0.000 1.158 194 A CA 1.338 53.381 52.037 0.011 0.000 0.661 194 A CB -0.391 18.631 19.000 0.037 0.000 0.801 194 A HN 0.588 nan 8.150 nan 0.000 0.452 195 N N -0.986 117.695 118.700 -0.031 0.000 2.238 195 N HA 0.221 4.961 4.740 -0.000 0.000 0.222 195 N C 0.829 176.319 175.510 -0.034 0.000 1.133 195 N CA 0.826 53.860 53.050 -0.028 0.000 0.854 195 N CB 0.835 39.303 38.487 -0.032 0.000 1.041 195 N HN 0.565 nan 8.380 nan 0.000 0.510 196 G N 0.484 109.261 108.800 -0.038 0.000 2.163 196 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.213 196 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.213 196 G C -0.290 174.579 174.900 -0.051 0.000 0.991 196 G CA -0.384 44.695 45.100 -0.034 0.000 0.653 196 G HN 0.135 nan 8.290 nan 0.000 0.518 197 L N 1.246 122.421 121.223 -0.081 0.000 2.399 197 L HA 0.540 4.880 4.340 -0.000 0.000 0.266 197 L C 0.778 177.574 176.870 -0.123 0.000 1.114 197 L CA -0.541 54.240 54.840 -0.099 0.000 0.804 197 L CB 0.966 42.953 42.059 -0.120 0.000 1.146 197 L HN 0.243 nan 8.230 nan 0.000 0.451 198 E N 0.987 121.124 120.200 -0.105 0.000 2.289 198 E HA 0.215 4.565 4.350 -0.000 0.000 0.278 198 E C 0.547 177.043 176.600 -0.173 0.000 1.032 198 E CA 0.097 56.432 56.400 -0.108 0.000 0.854 198 E CB 1.222 30.883 29.700 -0.064 0.000 1.046 198 E HN 0.735 nan 8.360 nan 0.000 0.409 199 A N 4.615 127.284 122.820 -0.253 0.000 1.917 199 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 199 A C 1.806 179.264 177.584 -0.209 0.000 1.182 199 A CA 1.630 53.422 52.037 -0.408 0.000 0.633 199 A CB -0.171 18.422 19.000 -0.678 0.000 0.819 199 A HN 0.565 nan 8.150 nan 0.000 0.448 200 K N -0.648 119.688 120.400 -0.106 0.000 2.148 200 K HA -0.008 4.312 4.320 -0.000 0.000 0.204 200 K C 1.834 178.397 176.600 -0.061 0.000 1.050 200 K CA 1.151 57.403 56.287 -0.058 0.000 0.942 200 K CB -0.200 32.285 32.500 -0.026 0.000 0.724 200 K HN 0.353 nan 8.250 nan 0.000 0.446 201 V N 1.402 121.273 119.914 -0.071 0.000 2.323 201 V HA -0.219 3.901 4.120 -0.000 0.000 0.244 201 V C 2.122 178.174 176.094 -0.071 0.000 1.041 201 V CA 1.296 63.559 62.300 -0.062 0.000 1.025 201 V CB -0.364 31.424 31.823 -0.058 0.000 0.656 201 V HN 0.248 nan 8.190 nan 0.000 0.451 202 L N 1.105 122.268 121.223 -0.101 0.000 2.042 202 L HA -0.110 4.229 4.340 -0.000 0.000 0.210 202 L C 2.466 179.285 176.870 -0.086 0.000 1.076 202 L CA 2.401 57.178 54.840 -0.105 0.000 0.749 202 L CB -0.975 40.992 42.059 -0.153 0.000 0.893 202 L HN 0.221 nan 8.230 nan 0.000 0.432 203 A N -0.765 122.002 122.820 -0.089 0.000 1.883 203 A HA -0.303 4.017 4.320 -0.000 0.000 0.217 203 A C 2.362 179.923 177.584 -0.037 0.000 1.186 203 A CA 2.028 54.032 52.037 -0.054 0.000 0.624 203 A CB -0.839 18.137 19.000 -0.040 0.000 0.822 203 A HN 0.656 nan 8.150 nan 0.000 0.444 204 E N -0.324 119.853 120.200 -0.038 0.000 2.072 204 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 204 E C 0.694 177.278 176.600 -0.026 0.000 0.985 204 E CA 0.231 56.614 56.400 -0.028 0.000 0.801 204 E CB -0.184 29.500 29.700 -0.027 0.000 0.750 204 E HN 0.648 nan 8.360 nan 0.000 0.452 208 R N 0.767 121.266 120.500 -0.003 0.000 2.317 208 R HA 0.328 4.668 4.340 -0.000 0.000 0.208 208 R C -0.192 176.108 176.300 0.001 0.000 0.914 208 R CA 0.346 56.445 56.100 -0.001 0.000 1.060 208 R CB 1.104 31.401 30.300 -0.005 0.000 1.015 208 R HN 0.064 nan 8.270 nan 0.000 0.498 209 S N -0.822 114.879 115.700 0.000 0.000 2.837 209 S HA 0.092 4.562 4.470 -0.000 0.000 0.314 209 S C 1.062 175.665 174.600 0.005 0.000 1.098 209 S CA -0.542 57.658 58.200 0.000 0.000 0.903 209 S CB 1.478 64.674 63.200 -0.006 0.000 1.310 209 S HN 0.192 nan 8.310 nan 0.000 0.581 210 S N 0.329 116.031 115.700 0.003 0.000 2.507 210 S HA 0.007 4.476 4.470 -0.000 0.000 0.235 210 S C 1.551 176.156 174.600 0.009 0.000 0.988 210 S CA 0.815 59.019 58.200 0.006 0.000 0.944 210 S CB -0.814 62.388 63.200 0.003 0.000 0.762 210 S HN 0.848 nan 8.310 nan 0.000 0.526 211 G N 1.172 109.975 108.800 0.006 0.000 2.920 211 G HA2 0.389 4.348 3.960 -0.000 0.000 0.208 211 G HA3 0.389 4.348 3.960 -0.000 0.000 0.208 211 G C 0.624 175.537 174.900 0.022 0.000 1.159 211 G CA -0.077 45.028 45.100 0.009 0.000 0.784 211 G HN 0.692 nan 8.290 nan 0.000 0.535 212 G N 0.477 109.291 108.800 0.024 0.000 2.414 212 G HA2 0.392 4.352 3.960 -0.000 0.000 0.236 212 G HA3 0.392 4.352 3.960 -0.000 0.000 0.236 212 G C -0.137 174.799 174.900 0.060 0.000 1.293 212 G CA 0.170 45.291 45.100 0.036 0.000 0.869 212 G HN 0.701 nan 8.290 nan 0.000 0.556 213 N N -0.444 118.306 118.700 0.082 0.000 3.116 213 N HA 0.137 4.877 4.740 -0.000 0.000 0.244 213 N C 0.211 175.838 175.510 0.194 0.000 1.485 213 N CA -0.937 52.196 53.050 0.138 0.000 0.884 213 N CB 0.403 38.974 38.487 0.140 0.000 1.415 213 N HN 0.419 nan 8.380 nan 0.000 0.524 214 W N 0.903 122.233 121.300 0.050 0.000 2.321 214 W HA -0.056 4.604 4.660 0.000 0.000 0.306 214 W C 2.052 178.634 176.519 0.105 0.000 1.217 214 W CA 3.151 60.536 57.345 0.068 0.000 1.257 214 W CB -0.553 28.939 29.460 0.053 0.000 1.145 214 W HN 0.768 nan 8.180 nan 0.000 0.509 215 A N -0.054 122.978 122.820 0.354 0.000 1.908 215 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 215 A C 2.046 179.661 177.584 0.053 0.000 1.181 215 A CA 1.858 54.022 52.037 0.212 0.000 0.627 215 A CB -1.057 18.099 19.000 0.261 0.000 0.818 215 A HN 0.399 nan 8.150 nan 0.000 0.445 216 L N -0.731 120.525 121.223 0.055 0.000 2.217 216 L HA -0.098 4.242 4.340 -0.000 0.000 0.211 216 L C 2.450 179.298 176.870 -0.038 0.000 1.107 216 L CA 0.792 55.642 54.840 0.017 0.000 0.783 216 L CB -0.306 41.770 42.059 0.028 0.000 0.919 216 L HN 0.365 nan 8.230 nan 0.000 0.442 217 E N -0.799 119.352 120.200 -0.082 0.000 2.158 217 E HA -0.064 4.286 4.350 -0.000 0.000 0.191 217 E C 1.619 178.104 176.600 -0.191 0.000 0.982 217 E CA 1.036 57.364 56.400 -0.119 0.000 0.823 217 E CB 0.460 30.091 29.700 -0.115 0.000 0.766 217 E HN 0.259 nan 8.360 nan 0.000 0.468 218 V N -1.421 118.304 119.914 -0.314 0.000 3.443 218 V HA 0.092 4.212 4.120 -0.000 0.000 0.277 218 V C -0.888 175.028 176.094 -0.298 0.000 1.648 218 V CA -0.108 61.967 62.300 -0.376 0.000 1.058 218 V CB 0.790 32.243 31.823 -0.617 0.000 0.877 218 V HN 0.165 nan 8.190 nan 0.000 0.417 219 Y N 1.323 121.406 120.300 -0.361 0.000 2.813 219 Y HA 0.388 4.937 4.550 -0.000 0.000 0.269 219 Y C 0.216 176.066 175.900 -0.084 0.000 0.963 219 Y CA -0.550 57.418 58.100 -0.219 0.000 1.147 219 Y CB 0.411 38.706 38.460 -0.275 0.000 1.174 219 Y HN 0.180 nan 8.280 nan 0.000 0.606 220 N N 3.292 122.021 118.700 0.048 0.000 2.475 220 N HA 0.082 4.821 4.740 -0.000 0.000 0.267 220 N C -1.829 173.764 175.510 0.138 0.000 1.169 220 N CA -0.924 52.182 53.050 0.094 0.000 0.947 220 N CB 1.490 40.013 38.487 0.060 0.000 1.061 220 N HN 0.243 nan 8.380 nan 0.000 0.466 221 P HA -0.021 nan 4.420 nan 0.000 0.237 221 P C 0.112 177.577 177.300 0.275 0.000 1.178 221 P CA 0.378 63.626 63.100 0.245 0.000 0.766 221 P CB 0.106 31.939 31.700 0.221 0.000 0.876 222 W N 2.626 123.970 121.300 0.074 0.000 2.332 222 W HA 0.309 4.969 4.660 -0.000 0.000 0.306 222 W C -2.679 173.839 176.519 -0.002 0.000 1.149 222 W CA -2.487 54.892 57.345 0.056 0.000 1.271 222 W CB 0.898 30.376 29.460 0.031 0.000 1.243 222 W HN -0.092 nan 8.180 nan 0.000 0.459 223 P HA 0.047 nan 4.420 nan 0.000 0.264 223 P C 0.628 177.910 177.300 -0.030 0.000 1.183 223 P CA 2.124 65.087 63.100 -0.230 0.000 0.763 223 P CB 0.590 32.095 31.700 -0.325 0.000 0.807 224 G N 0.914 109.697 108.800 -0.029 0.000 2.253 224 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.251 224 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.251 224 G C 0.420 175.357 174.900 0.061 0.000 0.998 224 G CA 0.124 45.240 45.100 0.026 0.000 0.621 224 G HN 0.512 nan 8.290 nan 0.000 0.524 228 N N 1.392 120.033 118.700 -0.097 0.000 2.398 228 N HA 0.159 4.899 4.740 -0.000 0.000 0.188 228 N C 0.333 175.746 175.510 -0.162 0.000 1.122 228 N CA 0.501 53.485 53.050 -0.109 0.000 0.866 228 N CB 0.193 38.628 38.487 -0.087 0.000 0.970 228 N HN 0.066 nan 8.380 nan 0.000 0.462 229 A N 0.941 123.640 122.820 -0.203 0.000 2.302 229 A HA 0.508 4.828 4.320 -0.000 0.000 0.285 229 A C -1.324 176.094 177.584 -0.276 0.000 1.105 229 A CA -1.408 50.443 52.037 -0.311 0.000 0.816 229 A CB 0.545 19.365 19.000 -0.299 0.000 1.067 229 A HN 0.016 nan 8.150 nan 0.000 0.489 230 P HA -0.199 nan 4.420 nan 0.000 0.217 230 P C 1.494 178.542 177.300 -0.421 0.000 1.148 230 P CA 2.209 65.192 63.100 -0.196 0.000 0.828 230 P CB 0.130 31.833 31.700 0.004 0.000 0.783 231 A N -0.910 121.610 122.820 -0.501 0.000 2.019 231 A HA -0.132 4.187 4.320 -0.000 0.000 0.219 231 A C 2.136 179.338 177.584 -0.636 0.000 1.164 231 A CA 1.783 53.277 52.037 -0.906 0.000 0.644 231 A CB -1.231 17.535 19.000 -0.390 0.000 0.805 231 A HN 0.154 nan 8.150 nan 0.000 0.449 232 S N -0.775 114.706 115.700 -0.364 0.000 2.593 232 S HA 0.059 4.528 4.470 -0.000 0.000 0.217 232 S C 1.028 175.502 174.600 -0.209 0.000 0.966 232 S CA 0.450 58.506 58.200 -0.239 0.000 0.914 232 S CB -0.069 63.040 63.200 -0.153 0.000 0.776 232 S HN 0.810 nan 8.310 nan 0.000 0.523 233 R N 0.418 120.769 120.500 -0.249 0.000 2.688 233 R HA 0.340 4.680 4.340 -0.000 0.000 0.396 233 R C -1.011 175.188 176.300 -0.168 0.000 1.081 233 R CA -0.380 55.623 56.100 -0.162 0.000 1.093 233 R CB -0.510 29.726 30.300 -0.106 0.000 1.338 233 R HN -0.162 nan 8.270 nan 0.000 0.613 234 D N 1.089 121.334 120.400 -0.258 0.000 2.870 234 D HA -0.232 4.408 4.640 -0.000 0.000 0.228 234 D C -0.833 175.456 176.300 -0.018 0.000 1.147 234 D CA 1.266 55.181 54.000 -0.141 0.000 0.757 234 D CB -0.893 39.891 40.800 -0.026 0.000 1.091 234 D HN 0.689 nan 8.370 nan 0.000 0.429 235 Y N -2.467 117.801 120.300 -0.053 0.000 3.825 235 Y HA -0.336 4.213 4.550 -0.000 0.000 0.221 235 Y C 1.096 177.008 175.900 0.020 0.000 1.195 235 Y CA 0.857 58.943 58.100 -0.025 0.000 1.699 235 Y CB -2.365 36.050 38.460 -0.074 0.000 1.531 235 Y HN 0.243 nan 8.280 nan 0.000 0.640 236 S N -0.207 115.542 115.700 0.081 0.000 2.584 236 S HA 0.720 5.189 4.470 -0.000 0.000 0.273 236 S C 1.058 175.722 174.600 0.107 0.000 1.311 236 S CA -0.092 58.162 58.200 0.090 0.000 1.034 236 S CB 1.898 65.129 63.200 0.051 0.000 0.939 236 S HN 1.607 nan 8.310 nan 0.000 0.513 237 G N 2.047 110.926 108.800 0.130 0.000 2.539 237 G HA2 0.236 4.196 3.960 -0.000 0.000 0.256 237 G HA3 0.236 4.196 3.960 -0.000 0.000 0.256 237 G C 0.807 175.856 174.900 0.249 0.000 1.233 237 G CA 0.357 45.559 45.100 0.169 0.000 0.936 237 G HN 2.502 nan 8.290 nan 0.000 0.571 238 G N -0.954 108.025 108.800 0.298 0.000 2.591 238 G HA2 0.158 4.118 3.960 -0.000 0.000 0.298 238 G HA3 0.158 4.118 3.960 -0.000 0.000 0.298 238 G C 0.457 175.693 174.900 0.560 0.000 1.195 238 G CA 1.502 46.875 45.100 0.455 0.000 0.989 238 G HN 2.247 nan 8.290 nan 0.000 0.551 242 Q N 0.248 119.983 119.800 -0.107 0.000 2.084 242 Q HA 0.026 4.366 4.340 -0.000 0.000 0.202 242 Q C 0.727 176.612 176.000 -0.192 0.000 0.978 242 Q CA 0.984 56.724 55.803 -0.104 0.000 0.844 242 Q CB -0.171 28.526 28.738 -0.069 0.000 0.898 242 Q HN 0.690 nan 8.270 nan 0.000 0.426 246 K N 0.862 121.206 120.400 -0.094 0.000 2.002 246 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 246 K C 1.106 177.680 176.600 -0.043 0.000 1.048 246 K CA 2.232 58.486 56.287 -0.055 0.000 0.930 246 K CB -0.376 32.093 32.500 -0.051 0.000 0.714 246 K HN 0.356 nan 8.250 nan 0.000 0.438 247 D N 1.012 121.382 120.400 -0.050 0.000 2.123 247 D HA -0.166 4.474 4.640 -0.000 0.000 0.196 247 D C 1.928 178.202 176.300 -0.043 0.000 0.992 247 D CA 0.700 54.680 54.000 -0.034 0.000 0.833 247 D CB -0.126 40.663 40.800 -0.018 0.000 0.954 247 D HN 0.125 nan 8.370 nan 0.000 0.455 248 L N 0.535 121.723 121.223 -0.057 0.000 2.083 248 L HA -0.010 4.330 4.340 -0.000 0.000 0.209 248 L C 2.449 179.311 176.870 -0.013 0.000 1.083 248 L CA 1.493 56.314 54.840 -0.032 0.000 0.752 248 L CB -1.471 40.574 42.059 -0.023 0.000 0.899 248 L HN 0.066 nan 8.230 nan 0.000 0.433 249 G N -0.867 107.924 108.800 -0.015 0.000 2.402 249 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.216 249 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.216 249 G C 1.713 176.609 174.900 -0.006 0.000 1.162 249 G CA 0.567 45.663 45.100 -0.006 0.000 0.777 249 G HN 0.358 nan 8.290 nan 0.000 0.539 250 L N 0.718 121.935 121.223 -0.010 0.000 2.083 250 L HA -0.092 4.248 4.340 -0.000 0.000 0.209 250 L C 3.404 180.268 176.870 -0.010 0.000 1.083 250 L CA 1.025 55.861 54.840 -0.008 0.000 0.752 250 L CB -0.476 41.578 42.059 -0.008 0.000 0.899 250 L HN 0.309 nan 8.230 nan 0.000 0.433 251 A N -0.611 122.200 122.820 -0.014 0.000 1.902 251 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 251 A C 2.265 179.844 177.584 -0.007 0.000 1.181 251 A CA 1.263 53.291 52.037 -0.015 0.000 0.623 251 A CB -0.363 18.625 19.000 -0.019 0.000 0.818 251 A HN 0.393 nan 8.150 nan 0.000 0.443 252 Q N 0.026 119.825 119.800 -0.002 0.000 2.135 252 Q HA -0.194 4.146 4.340 -0.000 0.000 0.204 252 Q C 1.825 177.825 176.000 0.000 0.000 0.981 252 Q CA 1.735 57.539 55.803 0.002 0.000 0.856 252 Q CB -0.425 28.317 28.738 0.006 0.000 0.902 252 Q HN 0.814 nan 8.270 nan 0.000 0.425 253 E N 0.454 120.653 120.200 -0.001 0.000 2.072 253 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 253 E C 1.939 178.538 176.600 -0.002 0.000 0.985 253 E CA 0.859 57.259 56.400 -0.001 0.000 0.801 253 E CB -0.070 29.630 29.700 0.000 0.000 0.750 253 E HN 0.315 nan 8.360 nan 0.000 0.452 254 A N 1.624 124.441 122.820 -0.005 0.000 1.933 254 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 254 A C 2.389 179.968 177.584 -0.008 0.000 1.175 254 A CA 1.585 53.617 52.037 -0.008 0.000 0.628 254 A CB -0.482 18.511 19.000 -0.012 0.000 0.814 254 A HN 0.278 nan 8.150 nan 0.000 0.444 255 A N -1.118 121.699 122.820 -0.006 0.000 1.898 255 A HA -0.179 4.140 4.320 -0.000 0.000 0.216 255 A C 2.191 179.773 177.584 -0.003 0.000 1.181 255 A CA 1.702 53.736 52.037 -0.005 0.000 0.620 255 A CB -0.471 18.527 19.000 -0.002 0.000 0.819 255 A HN 0.514 nan 8.150 nan 0.000 0.442 256 Q N 0.101 119.900 119.800 -0.002 0.000 2.124 256 Q HA -0.125 4.214 4.340 -0.000 0.000 0.202 256 Q C 2.124 178.123 176.000 -0.002 0.000 0.977 256 Q CA 1.805 57.607 55.803 -0.001 0.000 0.850 256 Q CB -0.439 28.299 28.738 0.000 0.000 0.901 256 Q HN 0.551 nan 8.270 nan 0.000 0.429 257 A N 0.439 123.257 122.820 -0.003 0.000 2.015 257 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 257 A C 1.998 179.578 177.584 -0.006 0.000 1.163 257 A CA 1.819 53.853 52.037 -0.004 0.000 0.646 257 A CB -0.283 18.714 19.000 -0.004 0.000 0.806 257 A HN 0.523 nan 8.150 nan 0.000 0.448 258 S N -2.868 112.828 115.700 -0.007 0.000 2.559 258 S HA 0.516 4.986 4.470 -0.000 0.000 0.226 258 S C 0.869 175.465 174.600 -0.007 0.000 1.000 258 S CA 0.995 59.190 58.200 -0.009 0.000 0.948 258 S CB 0.114 63.307 63.200 -0.012 0.000 0.870 258 S HN 1.945 nan 8.310 nan 0.000 0.497 259 A N 0.728 123.545 122.820 -0.005 0.000 2.832 259 A HA -0.141 4.178 4.320 -0.000 0.000 0.280 259 A C 0.466 178.048 177.584 -0.004 0.000 1.464 259 A CA 0.715 52.749 52.037 -0.004 0.000 0.804 259 A CB -2.614 16.384 19.000 -0.003 0.000 1.020 259 A HN 0.655 nan 8.150 nan 0.000 0.563 260 S N 0.362 116.059 115.700 -0.005 0.000 2.545 260 S HA 0.477 4.947 4.470 -0.000 0.000 0.275 260 S C 0.498 175.097 174.600 -0.002 0.000 1.299 260 S CA 0.397 58.594 58.200 -0.005 0.000 1.048 260 S CB 1.494 64.689 63.200 -0.008 0.000 0.938 260 S HN 1.108 nan 8.310 nan 0.000 0.496 261 S N 2.415 118.115 115.700 -0.001 0.000 2.465 261 S HA 0.370 4.840 4.470 -0.000 0.000 0.279 261 S C 0.267 174.869 174.600 0.004 0.000 1.201 261 S CA -0.703 57.499 58.200 0.002 0.000 1.053 261 S CB -0.104 63.098 63.200 0.003 0.000 0.953 261 S HN 0.788 nan 8.310 nan 0.000 0.488 262 T N 3.843 118.401 114.554 0.007 0.000 3.466 262 T HA 0.438 4.788 4.350 -0.000 0.000 0.297 262 T C -2.507 172.204 174.700 0.019 0.000 1.640 262 T CA -1.507 60.599 62.100 0.011 0.000 1.631 262 T CB 0.489 69.362 68.868 0.010 0.000 0.928 262 T HN 0.406 nan 8.240 nan 0.000 0.688 266 S N 0.914 116.643 115.700 0.048 0.000 2.372 266 S HA -0.108 4.362 4.470 -0.000 0.000 0.227 266 S C 2.192 176.829 174.600 0.061 0.000 1.044 266 S CA 1.491 59.720 58.200 0.048 0.000 1.050 266 S CB -0.409 62.811 63.200 0.034 0.000 0.901 266 S HN 0.296 nan 8.310 nan 0.000 0.447 267 L N 1.015 122.275 121.223 0.062 0.000 2.046 267 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 267 L C 2.664 179.592 176.870 0.096 0.000 1.077 267 L CA 1.515 56.396 54.840 0.068 0.000 0.747 267 L CB -0.807 41.290 42.059 0.063 0.000 0.896 267 L HN 0.391 nan 8.230 nan 0.000 0.432 268 A N -0.118 122.778 122.820 0.126 0.000 1.917 268 A HA -0.288 4.032 4.320 -0.000 0.000 0.219 268 A C 2.129 179.874 177.584 0.268 0.000 1.182 268 A CA 1.995 54.156 52.037 0.206 0.000 0.633 268 A CB -0.831 18.312 19.000 0.239 0.000 0.819 268 A HN 0.451 nan 8.150 nan 0.000 0.448 269 L N 0.067 121.405 121.223 0.191 0.000 2.046 269 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 269 L C 2.492 179.447 176.870 0.142 0.000 1.077 269 L CA 2.604 57.548 54.840 0.174 0.000 0.747 269 L CB -0.788 41.327 42.059 0.094 0.000 0.896 269 L HN 0.299 nan 8.230 nan 0.000 0.432 270 S N -0.377 115.378 115.700 0.092 0.000 2.383 270 S HA -0.171 4.299 4.470 -0.000 0.000 0.229 270 S C 1.924 176.546 174.600 0.037 0.000 1.030 270 S CA 1.779 60.013 58.200 0.056 0.000 1.002 270 S CB -0.464 62.760 63.200 0.040 0.000 0.829 270 S HN 0.479 nan 8.310 nan 0.000 0.467 271 L N -0.699 120.539 121.223 0.025 0.000 2.109 271 L HA -0.064 4.276 4.340 -0.000 0.000 0.207 271 L C 2.207 178.984 176.870 -0.155 0.000 1.086 271 L CA 1.187 55.981 54.840 -0.077 0.000 0.760 271 L CB -0.595 41.406 42.059 -0.098 0.000 0.910 271 L HN 0.273 nan 8.230 nan 0.000 0.437 272 Y N 0.368 120.687 120.300 0.033 0.000 2.224 272 Y HA -0.187 4.363 4.550 -0.000 0.000 0.289 272 Y C 2.805 178.715 175.900 0.015 0.000 1.146 272 Y CA 1.253 59.371 58.100 0.031 0.000 1.182 272 Y CB -0.254 38.231 38.460 0.042 0.000 0.983 272 Y HN 0.029 nan 8.280 nan 0.000 0.524 273 R N -0.911 119.666 120.500 0.128 0.000 2.115 273 R HA -0.137 4.202 4.340 -0.000 0.000 0.230 273 R C 1.938 178.252 176.300 0.024 0.000 1.111 273 R CA 0.897 57.038 56.100 0.069 0.000 0.976 273 R CB -0.571 29.758 30.300 0.049 0.000 0.870 273 R HN 0.277 nan 8.270 nan 0.000 0.445 274 L N 0.905 122.126 121.223 -0.004 0.000 2.046 274 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 274 L C 2.277 179.130 176.870 -0.027 0.000 1.077 274 L CA 1.513 56.333 54.840 -0.033 0.000 0.747 274 L CB -0.724 41.296 42.059 -0.066 0.000 0.896 274 L HN 0.148 nan 8.230 nan 0.000 0.432 275 L N -1.522 119.695 121.223 -0.012 0.000 2.083 275 L HA -0.245 4.095 4.340 -0.000 0.000 0.209 275 L C 2.391 179.302 176.870 0.069 0.000 1.083 275 L CA 0.979 55.864 54.840 0.075 0.000 0.752 275 L CB -0.445 41.655 42.059 0.067 0.000 0.899 275 L HN 0.272 nan 8.230 nan 0.000 0.433 276 L N -0.745 120.506 121.223 0.046 0.000 2.056 276 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 276 L C 2.674 179.517 176.870 -0.046 0.000 1.078 276 L CA 0.884 55.732 54.840 0.014 0.000 0.749 276 L CB -0.677 41.398 42.059 0.027 0.000 0.901 276 L HN 0.194 nan 8.230 nan 0.000 0.433 277 K N 0.588 120.960 120.400 -0.047 0.000 2.103 277 K HA -0.205 4.115 4.320 -0.000 0.000 0.207 277 K C 1.921 178.445 176.600 -0.125 0.000 1.048 277 K CA 1.376 57.622 56.287 -0.069 0.000 0.930 277 K CB -0.537 31.931 32.500 -0.054 0.000 0.716 277 K HN 0.465 nan 8.250 nan 0.000 0.444 278 Q N -0.728 118.968 119.800 -0.174 0.000 2.472 278 Q HA 0.058 4.398 4.340 -0.000 0.000 0.208 278 Q C 0.604 176.253 176.000 -0.585 0.000 0.958 278 Q CA 0.618 56.216 55.803 -0.340 0.000 0.932 278 Q CB 0.290 28.833 28.738 -0.326 0.000 1.007 278 Q HN 0.556 nan 8.270 nan 0.000 0.508 279 G N -0.218 108.342 108.800 -0.400 0.000 2.144 279 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 279 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 279 G C -0.007 174.731 174.900 -0.270 0.000 0.988 279 G CA -0.210 44.688 45.100 -0.336 0.000 0.659 279 G HN 0.339 nan 8.290 nan 0.000 0.522 280 Y N 0.418 120.703 120.300 -0.024 0.000 2.532 280 Y HA 0.574 5.124 4.550 -0.000 0.000 0.283 280 Y C 2.421 178.324 175.900 0.004 0.000 1.181 280 Y CA 0.090 58.180 58.100 -0.017 0.000 1.256 280 Y CB -0.301 38.131 38.460 -0.046 0.000 1.112 280 Y HN 0.371 nan 8.280 nan 0.000 0.521 281 A N 0.378 123.260 122.820 0.104 0.000 1.917 281 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 281 A C 1.882 179.495 177.584 0.049 0.000 1.182 281 A CA 1.916 53.989 52.037 0.060 0.000 0.633 281 A CB -0.243 18.765 19.000 0.014 0.000 0.819 281 A HN 0.465 nan 8.150 nan 0.000 0.448 282 E N -0.540 119.697 120.200 0.061 0.000 2.463 282 E HA 0.058 4.408 4.350 -0.000 0.000 0.193 282 E C 0.008 176.661 176.600 0.089 0.000 1.041 282 E CA -0.311 56.117 56.400 0.046 0.000 0.879 282 E CB 0.234 29.951 29.700 0.028 0.000 0.997 282 E HN 0.460 nan 8.360 nan 0.000 0.478 283 R N 1.602 122.183 120.500 0.134 0.000 2.560 283 R HA 0.120 4.459 4.340 -0.000 0.000 0.270 283 R C 0.034 176.445 176.300 0.185 0.000 1.074 283 R CA -0.437 55.757 56.100 0.157 0.000 1.140 283 R CB 0.401 30.777 30.300 0.127 0.000 1.073 283 R HN 0.035 nan 8.270 nan 0.000 0.527 284 D N 0.591 121.146 120.400 0.258 0.000 2.472 284 D HA -0.111 4.528 4.640 -0.000 0.000 0.237 284 D C 1.158 177.678 176.300 0.368 0.000 1.141 284 D CA -0.117 54.110 54.000 0.379 0.000 0.875 284 D CB 0.418 41.478 40.800 0.433 0.000 1.192 284 D HN 0.410 nan 8.370 nan 0.000 0.450 285 F N 1.786 121.880 119.950 0.240 0.000 2.333 285 F HA -0.085 4.442 4.527 -0.000 0.000 0.300 285 F C 2.025 178.023 175.800 0.330 0.000 1.083 285 F CA 0.791 58.950 58.000 0.265 0.000 1.395 285 F CB -1.579 37.511 39.000 0.149 0.000 1.056 285 F HN 0.285 nan 8.300 nan 0.000 0.529 286 S N -0.027 115.472 115.700 -0.335 0.000 2.547 286 S HA -0.092 4.378 4.470 -0.000 0.000 0.235 286 S C 1.928 176.415 174.600 -0.189 0.000 0.980 286 S CA 0.628 58.722 58.200 -0.177 0.000 0.941 286 S CB -1.136 62.088 63.200 0.040 0.000 0.763 286 S HN 0.327 nan 8.310 nan 0.000 0.532 287 V N 1.319 120.976 119.914 -0.430 0.000 2.982 287 V HA -0.105 4.014 4.120 -0.000 0.000 0.265 287 V C 2.212 177.895 176.094 -0.685 0.000 1.122 287 V CA 1.519 63.171 62.300 -1.080 0.000 1.143 287 V CB -0.603 30.769 31.823 -0.752 0.000 0.726 287 V HN 0.558 nan 8.190 nan 0.000 0.507 288 V N 0.119 119.817 119.914 -0.361 0.000 2.546 288 V HA -0.336 3.783 4.120 -0.000 0.000 0.254 288 V C 2.431 178.396 176.094 -0.215 0.000 1.076 288 V CA 2.615 64.728 62.300 -0.312 0.000 1.087 288 V CB -0.344 31.322 31.823 -0.261 0.000 0.674 288 V HN 0.775 nan 8.190 nan 0.000 0.470 289 Q N 0.529 120.237 119.800 -0.153 0.000 2.173 289 Q HA -0.271 4.069 4.340 -0.000 0.000 0.208 289 Q C 2.116 178.046 176.000 -0.117 0.000 0.989 289 Q CA 2.171 57.981 55.803 0.012 0.000 0.872 289 Q CB -0.336 28.411 28.738 0.015 0.000 0.909 289 Q HN 0.644 nan 8.270 nan 0.000 0.420 290 K N -0.393 119.792 120.400 -0.358 0.000 2.147 290 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 290 K C 2.022 178.448 176.600 -0.290 0.000 1.049 290 K CA 1.077 57.166 56.287 -0.329 0.000 0.936 290 K CB -0.196 32.023 32.500 -0.469 0.000 0.722 290 K HN 0.298 nan 8.250 nan 0.000 0.446 291 L N -0.223 120.730 121.223 -0.451 0.000 2.081 291 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 291 L C 1.853 178.355 176.870 -0.614 0.000 1.080 291 L CA 1.633 56.088 54.840 -0.640 0.000 0.754 291 L CB -0.370 41.061 42.059 -1.047 0.000 0.893 291 L HN 0.163 nan 8.230 nan 0.000 0.433 292 F N -1.946 117.988 119.950 -0.028 0.000 2.678 292 F HA 0.118 4.645 4.527 -0.000 0.000 0.291 292 F C 0.846 176.685 175.800 0.066 0.000 1.123 292 F CA -0.528 57.491 58.000 0.030 0.000 1.395 292 F CB 0.209 39.249 39.000 0.066 0.000 1.121 292 F HN -0.081 nan 8.300 nan 0.000 0.592 293 D N 2.063 122.556 120.400 0.154 0.000 2.392 293 D HA 0.195 4.835 4.640 -0.000 0.000 0.228 293 D C -1.717 174.593 176.300 0.017 0.000 1.074 293 D CA -2.663 51.396 54.000 0.099 0.000 0.838 293 D CB 1.582 42.288 40.800 -0.158 0.000 1.067 293 D HN -0.081 nan 8.370 nan 0.000 0.511 294 P HA -0.032 nan 4.420 nan 0.000 0.227 294 P C 0.760 178.068 177.300 0.013 0.000 1.161 294 P CA 0.679 63.798 63.100 0.032 0.000 0.788 294 P CB 0.020 31.753 31.700 0.055 0.000 0.822 295 T N -3.392 111.171 114.554 0.014 0.000 3.287 295 T HA 0.204 4.554 4.350 -0.000 0.000 0.253 295 T C 0.614 175.289 174.700 -0.042 0.000 0.975 295 T CA -0.413 61.689 62.100 0.004 0.000 0.912 295 T CB -0.313 68.578 68.868 0.039 0.000 1.071 295 T HN 0.036 nan 8.240 nan 0.000 0.578 296 Q N 0.000 119.763 119.800 -0.062 0.000 2.315 296 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 296 Q CA 0.000 55.754 55.803 -0.083 0.000 1.022 296 Q CB 0.000 28.666 28.738 -0.121 0.000 1.108 296 Q HN 0.000 nan 8.270 nan 0.000 0.481