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 2vf3_1_B DATA FIRST_RESID -1 DATA SEQUENCE SHMIKVLSPA KINLGLWVLG RLPSGYHEIL TLYQEIPFYD EIYIREGVLR DATA SEQUENCE VETNIGIPQE ENLVYKGLRE FERITGIEIN YSIFIQKNIP PGAGLGGGSS DATA SEQUENCE NLAVVLKKVN ELLGSPLSEE ELRELVGSIS ADAPFFLLGK SAIGRGKGEV DATA SEQUENCE LEPVETEISG KITLVIPQVS SSTGRVYSSL REEHFVTPEY AEEKIQRIIS DATA SEQUENCE GEVEEIENVL GDIARELYPE INEVYRFVEY LGFKPFVSGS GSTVYFFGGA DATA SEQUENCE SEELKKAAKM RGWKVVELEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.565 174.600 -0.059 0.000 1.055 -1 S CA 0.000 58.184 58.200 -0.028 0.000 1.107 -1 S CB 0.000 63.205 63.200 0.008 0.000 0.593 0 H N 3.059 122.149 119.070 0.034 0.000 3.195 0 H HA 0.342 4.910 4.556 0.020 0.000 0.241 0 H C 0.442 175.805 175.328 0.059 0.000 1.823 0 H CA 0.189 56.261 56.048 0.040 0.000 1.466 0 H CB -0.170 29.614 29.762 0.037 0.000 1.819 0 H HN 0.218 nan 8.280 nan 0.000 0.575 1 M N 3.800 123.464 119.600 0.107 0.000 2.260 1 M HA 0.053 4.545 4.480 0.020 0.000 0.348 1 M C -0.239 176.125 176.300 0.106 0.000 1.342 1 M CA 0.256 55.626 55.300 0.117 0.000 1.040 1 M CB -0.424 32.241 32.600 0.108 0.000 1.810 1 M HN 0.615 nan 8.290 nan 0.000 0.453 2 I N 3.293 123.920 120.570 0.094 0.000 2.474 2 I HA 0.476 4.658 4.170 0.020 0.000 0.294 2 I C -0.583 175.525 176.117 -0.015 0.000 1.005 2 I CA -1.046 60.275 61.300 0.035 0.000 1.113 2 I CB 1.767 39.773 38.000 0.011 0.000 1.289 2 I HN 0.408 nan 8.210 nan 0.000 0.436 3 K N 4.990 125.346 120.400 -0.073 0.000 2.227 3 K HA 0.570 4.902 4.320 0.020 0.000 0.280 3 K C -1.078 175.407 176.600 -0.191 0.000 1.041 3 K CA -0.472 55.692 56.287 -0.205 0.000 0.905 3 K CB 2.006 34.388 32.500 -0.197 0.000 1.068 3 K HN 0.591 nan 8.250 nan 0.000 0.470 4 V N 5.067 124.844 119.914 -0.229 0.000 2.841 4 V HA 0.434 4.566 4.120 0.020 0.000 0.310 4 V C -0.801 175.165 176.094 -0.214 0.000 1.090 4 V CA -0.991 61.194 62.300 -0.192 0.000 0.930 4 V CB 2.172 33.907 31.823 -0.147 0.000 1.014 4 V HN 0.595 nan 8.190 nan 0.000 0.425 5 L N 3.923 125.021 121.223 -0.209 0.000 2.325 5 L HA 0.615 4.967 4.340 0.020 0.000 0.279 5 L C 0.164 176.978 176.870 -0.094 0.000 1.054 5 L CA -0.100 54.619 54.840 -0.202 0.000 0.804 5 L CB 1.815 43.622 42.059 -0.420 0.000 1.200 5 L HN 0.632 nan 8.230 nan 0.000 0.436 6 S N 4.375 120.048 115.700 -0.044 0.000 2.718 6 S HA 0.483 4.965 4.470 0.020 0.000 0.294 6 S C -2.475 172.077 174.600 -0.080 0.000 1.157 6 S CA -1.477 56.659 58.200 -0.108 0.000 1.121 6 S CB 0.925 64.010 63.200 -0.191 0.000 1.015 6 S HN 0.290 nan 8.310 nan 0.000 0.479 7 P HA 0.374 nan 4.420 nan 0.000 0.276 7 P C -0.470 176.736 177.300 -0.157 0.000 1.244 7 P CA -0.394 62.672 63.100 -0.056 0.000 0.801 7 P CB 0.863 32.628 31.700 0.109 0.000 1.006 8 A N 2.141 124.905 122.820 -0.093 0.000 2.246 8 A HA 0.638 4.970 4.320 0.020 0.000 0.291 8 A C 0.070 177.866 177.584 0.353 0.000 1.103 8 A CA -0.132 51.940 52.037 0.059 0.000 0.844 8 A CB 0.178 19.203 19.000 0.041 0.000 1.136 8 A HN 0.613 nan 8.150 nan 0.000 0.500 9 K N -0.525 120.117 120.400 0.403 0.000 2.443 9 K HA 0.732 5.064 4.320 0.020 0.000 0.251 9 K C -0.800 175.859 176.600 0.098 0.000 0.972 9 K CA -0.434 56.023 56.287 0.283 0.000 0.833 9 K CB 1.145 33.800 32.500 0.257 0.000 1.317 9 K HN 0.840 nan 8.250 nan 0.000 0.441 10 I N -1.281 119.263 120.570 -0.042 0.000 2.648 10 I HA 0.545 4.727 4.170 0.020 0.000 0.304 10 I C -1.275 174.750 176.117 -0.153 0.000 1.009 10 I CA -1.166 60.032 61.300 -0.170 0.000 1.114 10 I CB 2.073 39.758 38.000 -0.524 0.000 1.293 10 I HN 0.526 nan 8.210 nan 0.000 0.449 11 N N 4.860 123.489 118.700 -0.118 0.000 2.419 11 N HA 0.415 5.167 4.740 0.020 0.000 0.264 11 N C -0.749 174.716 175.510 -0.074 0.000 1.031 11 N CA -0.398 52.563 53.050 -0.148 0.000 0.951 11 N CB 1.369 39.760 38.487 -0.159 0.000 1.101 11 N HN 0.534 nan 8.380 nan 0.000 0.488 12 L N 2.578 123.748 121.223 -0.088 0.000 2.536 12 L HA 0.444 4.796 4.340 0.020 0.000 0.242 12 L C 0.709 177.558 176.870 -0.035 0.000 1.280 12 L CA -0.453 54.386 54.840 -0.000 0.000 1.221 12 L CB -0.873 41.193 42.059 0.011 0.000 1.449 12 L HN 0.737 nan 8.230 nan 0.000 0.405 13 G N 1.545 110.258 108.800 -0.144 0.000 2.911 13 G HA2 -0.033 3.939 3.960 0.020 0.000 0.686 13 G HA3 -0.033 3.939 3.960 0.020 0.000 0.686 13 G C -1.605 172.880 174.900 -0.692 0.000 1.136 13 G CA -0.883 43.922 45.100 -0.492 0.000 0.764 13 G HN 0.305 nan 8.290 nan 0.000 0.626 14 L N 1.923 122.472 121.223 -1.124 0.000 2.445 14 L HA 0.920 5.272 4.340 0.020 0.000 0.262 14 L C -1.026 175.255 176.870 -0.982 0.000 0.974 14 L CA -1.053 53.345 54.840 -0.738 0.000 0.822 14 L CB 1.593 43.415 42.059 -0.396 0.000 1.339 14 L HN 0.716 nan 8.230 nan 0.000 0.409 15 W N 4.733 126.011 121.300 -0.037 0.000 2.839 15 W HA 0.532 5.204 4.660 0.020 0.000 0.334 15 W C -1.137 175.383 176.519 0.001 0.000 1.064 15 W CA -0.833 56.513 57.345 0.002 0.000 1.236 15 W CB 2.069 31.566 29.460 0.063 0.000 1.405 15 W HN 0.131 nan 8.180 nan 0.000 0.478 16 V N 4.892 124.868 119.914 0.103 0.000 2.406 16 V HA 0.131 4.263 4.120 0.020 0.000 0.272 16 V C 0.780 176.995 176.094 0.202 0.000 1.043 16 V CA -0.045 62.282 62.300 0.046 0.000 0.915 16 V CB 1.267 32.915 31.823 -0.291 0.000 0.988 16 V HN 0.537 nan 8.190 nan 0.000 0.466 17 L N 3.750 125.172 121.223 0.332 0.000 2.408 17 L HA 0.569 4.921 4.340 0.020 0.000 0.215 17 L C 1.085 178.265 176.870 0.516 0.000 1.081 17 L CA 0.799 55.866 54.840 0.378 0.000 0.840 17 L CB 0.116 42.328 42.059 0.256 0.000 1.002 17 L HN 0.856 nan 8.230 nan 0.000 0.468 18 G N -0.117 109.078 108.800 0.658 0.000 2.324 18 G HA2 0.246 4.218 3.960 0.020 0.000 0.293 18 G HA3 0.246 4.218 3.960 0.020 0.000 0.293 18 G C -1.570 173.613 174.900 0.472 0.000 1.297 18 G CA -0.939 44.458 45.100 0.494 0.000 0.853 18 G HN -0.119 nan 8.290 nan 0.000 0.535 19 R N -0.238 120.379 120.500 0.195 0.000 2.294 19 R HA 0.612 4.964 4.340 0.020 0.000 0.319 19 R C -0.135 176.169 176.300 0.006 0.000 0.984 19 R CA -0.527 55.588 56.100 0.026 0.000 0.861 19 R CB 1.358 31.634 30.300 -0.040 0.000 1.104 19 R HN 0.392 nan 8.270 nan 0.000 0.451 20 L N 4.086 125.307 121.223 -0.004 0.000 2.387 20 L HA 0.380 4.732 4.340 0.020 0.000 0.266 20 L C -1.413 175.466 176.870 0.014 0.000 1.059 20 L CA -2.062 52.796 54.840 0.031 0.000 0.801 20 L CB 1.130 43.232 42.059 0.073 0.000 1.223 20 L HN 0.396 nan 8.230 nan 0.000 0.456 21 P HA -0.056 nan 4.420 nan 0.000 0.228 21 P C 1.171 178.492 177.300 0.035 0.000 1.151 21 P CA 0.689 63.799 63.100 0.018 0.000 0.770 21 P CB 0.217 31.928 31.700 0.018 0.000 0.786 22 S N -0.465 115.283 115.700 0.080 0.000 2.383 22 S HA -0.076 4.406 4.470 0.020 0.000 0.229 22 S C 1.640 176.311 174.600 0.118 0.000 1.030 22 S CA 1.342 59.637 58.200 0.159 0.000 1.002 22 S CB -1.038 62.370 63.200 0.346 0.000 0.829 22 S HN 0.305 nan 8.310 nan 0.000 0.467 23 G N 1.284 110.095 108.800 0.018 0.000 3.161 23 G HA2 0.452 4.424 3.960 0.020 0.000 0.293 23 G HA3 0.452 4.424 3.960 0.020 0.000 0.293 23 G C -0.603 174.216 174.900 -0.136 0.000 0.893 23 G CA -0.540 44.541 45.100 -0.032 0.000 1.756 23 G HN 0.199 nan 8.290 nan 0.000 0.549 24 Y N 0.624 120.855 120.300 -0.116 0.000 2.550 24 Y HA 0.065 4.627 4.550 0.020 0.000 0.343 24 Y C 1.425 177.164 175.900 -0.268 0.000 1.245 24 Y CA -0.135 57.889 58.100 -0.127 0.000 1.462 24 Y CB 0.164 38.597 38.460 -0.045 0.000 1.340 24 Y HN 0.666 nan 8.280 nan 0.000 0.604 25 H N -0.084 119.083 119.070 0.161 0.000 2.991 25 H HA -0.199 4.369 4.556 0.020 0.000 0.236 25 H C 0.057 175.527 175.328 0.237 0.000 0.736 25 H CA 0.727 56.911 56.048 0.227 0.000 1.490 25 H CB -0.333 29.590 29.762 0.269 0.000 1.298 25 H HN 0.516 nan 8.280 nan 0.000 0.472 26 E N 3.687 124.086 120.200 0.331 0.000 2.313 26 E HA 0.405 4.767 4.350 0.020 0.000 0.276 26 E C 0.036 176.801 176.600 0.274 0.000 1.031 26 E CA -0.694 55.857 56.400 0.253 0.000 0.857 26 E CB 0.662 30.483 29.700 0.202 0.000 1.040 26 E HN 0.609 nan 8.360 nan 0.000 0.408 27 I N 1.039 121.739 120.570 0.218 0.000 3.074 27 I HA 0.551 4.733 4.170 0.020 0.000 0.310 27 I C -1.654 174.560 176.117 0.160 0.000 1.153 27 I CA -1.206 60.213 61.300 0.198 0.000 0.993 27 I CB 1.798 39.904 38.000 0.177 0.000 1.237 27 I HN 0.428 nan 8.210 nan 0.000 0.443 28 L N 2.205 123.543 121.223 0.191 0.000 2.365 28 L HA 0.720 5.072 4.340 0.020 0.000 0.273 28 L C -0.619 176.373 176.870 0.203 0.000 1.000 28 L CA -0.211 54.730 54.840 0.169 0.000 0.819 28 L CB 2.169 44.328 42.059 0.166 0.000 1.284 28 L HN 0.892 nan 8.230 nan 0.000 0.418 29 T N 3.073 117.644 114.554 0.028 0.000 2.889 29 T HA 0.450 4.812 4.350 0.020 0.000 0.315 29 T C -1.828 172.745 174.700 -0.212 0.000 1.291 29 T CA -0.455 61.576 62.100 -0.115 0.000 1.028 29 T CB 1.499 70.126 68.868 -0.403 0.000 1.235 29 T HN 0.326 nan 8.240 nan 0.000 0.491 30 L N 4.834 125.953 121.223 -0.173 0.000 2.272 30 L HA 0.564 4.916 4.340 0.020 0.000 0.284 30 L C -1.296 175.385 176.870 -0.314 0.000 1.045 30 L CA -0.472 54.262 54.840 -0.176 0.000 0.842 30 L CB -0.250 41.786 42.059 -0.038 0.000 1.224 30 L HN 0.638 nan 8.230 nan 0.000 0.430 31 Y N 3.302 123.376 120.300 -0.377 0.000 2.442 31 Y HA 0.438 5.000 4.550 0.019 0.000 0.330 31 Y C 0.443 176.024 175.900 -0.533 0.000 1.129 31 Y CA 0.137 57.788 58.100 -0.749 0.000 1.365 31 Y CB 0.666 38.055 38.460 -1.785 0.000 1.233 31 Y HN 0.553 nan 8.280 nan 0.000 0.529 32 Q N 3.187 122.879 119.800 -0.179 0.000 2.309 32 Q HA 0.216 4.568 4.340 0.020 0.000 0.270 32 Q C -0.971 175.107 176.000 0.131 0.000 1.023 32 Q CA -0.652 55.162 55.803 0.018 0.000 0.758 32 Q CB 1.213 29.938 28.738 -0.022 0.000 1.247 32 Q HN 0.692 nan 8.270 nan 0.000 0.455 33 E N 4.439 124.842 120.200 0.339 0.000 2.360 33 E HA 0.315 4.677 4.350 0.020 0.000 0.269 33 E C -0.641 176.042 176.600 0.137 0.000 1.022 33 E CA -0.296 56.295 56.400 0.319 0.000 0.887 33 E CB 0.476 30.338 29.700 0.270 0.000 0.990 33 E HN 0.702 nan 8.360 nan 0.000 0.426 34 I N 1.543 122.163 120.570 0.084 0.000 2.693 34 I HA 0.464 4.646 4.170 0.020 0.000 0.303 34 I C -2.301 173.729 176.117 -0.146 0.000 1.025 34 I CA -2.953 58.337 61.300 -0.017 0.000 1.086 34 I CB 2.084 40.062 38.000 -0.037 0.000 1.268 34 I HN 0.289 nan 8.210 nan 0.000 0.440 35 P HA 0.143 nan 4.420 nan 0.000 0.226 35 P C -1.050 175.964 177.300 -0.477 0.000 1.783 35 P CA 0.403 63.264 63.100 -0.398 0.000 0.980 35 P CB -0.643 31.033 31.700 -0.039 0.000 1.967 36 F N 2.781 122.221 119.950 -0.850 0.000 2.562 36 F HA 0.489 5.030 4.527 0.023 0.000 0.319 36 F C -1.780 173.707 175.800 -0.523 0.000 1.154 36 F CA -2.122 55.598 58.000 -0.467 0.000 0.931 36 F CB 1.239 40.092 39.000 -0.244 0.000 1.198 36 F HN -0.083 nan 8.300 nan 0.000 0.444 37 Y N 3.347 123.551 120.300 -0.160 0.000 2.442 37 Y HA 0.386 4.947 4.550 0.019 0.000 0.344 37 Y C -0.175 175.548 175.900 -0.294 0.000 0.976 37 Y CA -1.212 56.751 58.100 -0.227 0.000 1.040 37 Y CB 1.352 39.752 38.460 -0.099 0.000 1.228 37 Y HN 0.406 nan 8.280 nan 0.000 0.451 38 D N 2.252 122.566 120.400 -0.143 0.000 2.339 38 D HA 0.159 4.811 4.640 0.020 0.000 0.245 38 D C -0.486 175.766 176.300 -0.080 0.000 1.115 38 D CA -0.099 53.822 54.000 -0.132 0.000 0.917 38 D CB 0.967 41.661 40.800 -0.176 0.000 1.192 38 D HN 0.550 nan 8.370 nan 0.000 0.428 39 E N 1.234 121.390 120.200 -0.073 0.000 2.145 39 E HA 0.446 4.808 4.350 0.020 0.000 0.270 39 E C -0.326 176.176 176.600 -0.162 0.000 0.906 39 E CA -0.515 55.804 56.400 -0.135 0.000 0.761 39 E CB 1.815 31.464 29.700 -0.086 0.000 1.116 39 E HN 0.292 nan 8.360 nan 0.000 0.408 40 I N 2.991 123.399 120.570 -0.270 0.000 2.406 40 I HA 0.270 4.452 4.170 0.020 0.000 0.290 40 I C -0.946 175.004 176.117 -0.277 0.000 0.999 40 I CA -0.952 60.245 61.300 -0.171 0.000 1.124 40 I CB 0.868 38.795 38.000 -0.122 0.000 1.289 40 I HN 0.423 nan 8.210 nan 0.000 0.441 41 Y N 6.456 126.811 120.300 0.092 0.000 2.353 41 Y HA 0.505 5.066 4.550 0.019 0.000 0.340 41 Y C 0.125 176.076 175.900 0.085 0.000 0.972 41 Y CA -0.564 57.592 58.100 0.092 0.000 1.157 41 Y CB 1.031 39.568 38.460 0.130 0.000 1.157 41 Y HN 0.360 nan 8.280 nan 0.000 0.495 42 I N 5.485 126.147 120.570 0.153 0.000 2.337 42 I HA 0.399 4.581 4.170 0.020 0.000 0.285 42 I C -0.232 175.996 176.117 0.184 0.000 1.041 42 I CA -0.436 60.937 61.300 0.121 0.000 1.199 42 I CB 0.646 38.645 38.000 -0.002 0.000 1.370 42 I HN 0.532 nan 8.210 nan 0.000 0.470 43 R N 4.602 125.232 120.500 0.216 0.000 2.664 43 R HA 0.411 4.763 4.340 0.020 0.000 0.286 43 R C -0.492 175.933 176.300 0.208 0.000 0.967 43 R CA -0.893 55.323 56.100 0.193 0.000 0.933 43 R CB 1.907 32.281 30.300 0.124 0.000 1.146 43 R HN 0.506 nan 8.270 nan 0.000 0.468 44 E N 0.825 121.105 120.200 0.134 0.000 2.417 44 E HA 0.275 4.637 4.350 0.020 0.000 0.261 44 E C 0.225 176.808 176.600 -0.027 0.000 1.000 44 E CA 0.239 56.618 56.400 -0.035 0.000 0.919 44 E CB 0.911 30.608 29.700 -0.004 0.000 0.955 44 E HN 0.777 nan 8.360 nan 0.000 0.455 45 G N 0.983 109.735 108.800 -0.079 0.000 2.333 45 G HA2 0.086 4.058 3.960 0.020 0.000 0.288 45 G HA3 0.086 4.058 3.960 0.020 0.000 0.288 45 G C -0.873 174.014 174.900 -0.022 0.000 1.286 45 G CA -0.947 44.135 45.100 -0.031 0.000 0.865 45 G HN 0.364 nan 8.290 nan 0.000 0.506 46 V N 0.732 120.651 119.914 0.007 0.000 2.872 46 V HA 0.261 4.393 4.120 0.020 0.000 0.307 46 V C 1.180 177.312 176.094 0.062 0.000 1.072 46 V CA -0.195 62.121 62.300 0.027 0.000 1.148 46 V CB 1.298 33.139 31.823 0.029 0.000 0.954 46 V HN 0.810 nan 8.190 nan 0.000 0.490 47 L N 5.848 127.122 121.223 0.086 0.000 2.774 47 L HA 0.170 4.522 4.340 0.020 0.000 0.279 47 L C 0.200 177.172 176.870 0.169 0.000 1.137 47 L CA 0.972 55.898 54.840 0.143 0.000 1.021 47 L CB -0.628 41.527 42.059 0.159 0.000 1.366 47 L HN 0.544 nan 8.230 nan 0.000 0.471 48 R N 3.680 124.268 120.500 0.147 0.000 2.561 48 R HA 0.609 4.961 4.340 0.020 0.000 0.297 48 R C -1.661 174.707 176.300 0.113 0.000 0.969 48 R CA -0.723 55.439 56.100 0.103 0.000 0.879 48 R CB 1.964 32.317 30.300 0.088 0.000 1.178 48 R HN 0.292 nan 8.270 nan 0.000 0.445 49 V N 5.001 124.948 119.914 0.054 0.000 2.357 49 V HA 0.346 4.478 4.120 0.020 0.000 0.281 49 V C -0.244 175.829 176.094 -0.035 0.000 1.015 49 V CA -0.710 61.611 62.300 0.036 0.000 0.827 49 V CB 1.363 33.234 31.823 0.081 0.000 1.018 49 V HN 0.752 nan 8.190 nan 0.000 0.432 50 E N 2.708 122.892 120.200 -0.026 0.000 2.299 50 E HA 0.847 5.209 4.350 0.020 0.000 0.265 50 E C -0.441 175.925 176.600 -0.391 0.000 0.911 50 E CA -0.857 55.491 56.400 -0.086 0.000 0.789 50 E CB 2.524 32.274 29.700 0.084 0.000 1.246 50 E HN 0.513 nan 8.360 nan 0.000 0.427 51 T N -1.461 112.867 114.554 -0.378 0.000 2.883 51 T HA 0.300 4.662 4.350 0.020 0.000 0.284 51 T C 0.363 174.832 174.700 -0.384 0.000 1.041 51 T CA -0.787 60.985 62.100 -0.546 0.000 1.007 51 T CB 0.997 69.702 68.868 -0.271 0.000 1.220 51 T HN 0.609 nan 8.240 nan 0.000 0.552 52 N N 0.098 118.653 118.700 -0.242 0.000 2.235 52 N HA 0.124 4.876 4.740 0.020 0.000 0.209 52 N C 0.927 176.446 175.510 0.016 0.000 1.122 52 N CA -0.221 52.859 53.050 0.050 0.000 0.845 52 N CB -0.478 38.125 38.487 0.193 0.000 1.004 52 N HN 0.872 nan 8.380 nan 0.000 0.499 53 I N -5.780 114.769 120.570 -0.034 0.000 4.102 53 I HA 0.537 4.719 4.170 0.020 0.000 0.325 53 I C 0.741 176.845 176.117 -0.021 0.000 1.471 53 I CA -0.383 60.906 61.300 -0.019 0.000 1.133 53 I CB 0.316 38.301 38.000 -0.025 0.000 1.184 53 I HN -0.054 nan 8.210 nan 0.000 0.451 54 G N 2.742 111.527 108.800 -0.025 0.000 2.198 54 G HA2 -0.265 3.707 3.960 0.020 0.000 0.260 54 G HA3 -0.265 3.707 3.960 0.020 0.000 0.260 54 G C 0.075 174.957 174.900 -0.030 0.000 1.025 54 G CA 0.171 45.259 45.100 -0.021 0.000 0.769 54 G HN 0.531 nan 8.290 nan 0.000 0.507 55 I N 1.588 122.130 120.570 -0.046 0.000 2.581 55 I HA 0.137 4.319 4.170 0.020 0.000 0.285 55 I C -1.359 174.728 176.117 -0.051 0.000 1.129 55 I CA -1.563 59.710 61.300 -0.044 0.000 1.397 55 I CB 0.593 38.561 38.000 -0.054 0.000 1.399 55 I HN -0.048 nan 8.210 nan 0.000 0.537 56 P HA -0.055 nan 4.420 nan 0.000 0.265 56 P C 0.414 177.665 177.300 -0.082 0.000 1.193 56 P CA -0.003 63.064 63.100 -0.055 0.000 0.765 56 P CB 0.565 32.244 31.700 -0.035 0.000 0.823 57 Q N 2.394 122.108 119.800 -0.144 0.000 2.152 57 Q HA -0.273 4.079 4.340 0.020 0.000 0.206 57 Q C 1.630 177.474 176.000 -0.260 0.000 0.985 57 Q CA 1.724 57.366 55.803 -0.268 0.000 0.863 57 Q CB -0.033 28.438 28.738 -0.444 0.000 0.904 57 Q HN 0.545 nan 8.270 nan 0.000 0.422 58 E N -0.413 119.692 120.200 -0.158 0.000 2.482 58 E HA -0.123 4.239 4.350 0.020 0.000 0.196 58 E C 0.810 177.452 176.600 0.069 0.000 1.047 58 E CA 0.569 56.970 56.400 0.002 0.000 0.869 58 E CB 0.289 29.994 29.700 0.008 0.000 0.836 58 E HN 0.416 nan 8.360 nan 0.000 0.520 59 E N -0.078 120.141 120.200 0.030 0.000 2.476 59 E HA 0.030 4.392 4.350 0.020 0.000 0.199 59 E C 0.054 176.684 176.600 0.051 0.000 1.021 59 E CA -0.260 56.164 56.400 0.041 0.000 0.907 59 E CB 0.240 29.951 29.700 0.017 0.000 0.974 59 E HN 0.053 nan 8.360 nan 0.000 0.489 60 N N 1.840 120.576 118.700 0.061 0.000 2.430 60 N HA 0.045 4.797 4.740 0.020 0.000 0.265 60 N C 1.041 176.610 175.510 0.099 0.000 1.100 60 N CA 0.046 53.131 53.050 0.059 0.000 0.961 60 N CB 0.954 39.462 38.487 0.035 0.000 1.075 60 N HN 0.110 nan 8.380 nan 0.000 0.478 61 L N 3.141 124.399 121.223 0.058 0.000 2.127 61 L HA -0.183 4.169 4.340 0.020 0.000 0.211 61 L C 2.003 178.903 176.870 0.050 0.000 1.089 61 L CA 0.874 55.746 54.840 0.054 0.000 0.757 61 L CB -0.287 41.794 42.059 0.036 0.000 0.899 61 L HN 0.395 nan 8.230 nan 0.000 0.434 62 V N -1.077 118.863 119.914 0.044 0.000 2.358 62 V HA -0.311 3.821 4.120 0.020 0.000 0.246 62 V C 2.240 178.380 176.094 0.077 0.000 1.047 62 V CA 1.705 64.025 62.300 0.034 0.000 1.035 62 V CB -0.671 31.157 31.823 0.009 0.000 0.658 62 V HN 0.339 nan 8.190 nan 0.000 0.452 63 Y N 1.307 121.603 120.300 -0.007 0.000 2.114 63 Y HA -0.224 4.338 4.550 0.020 0.000 0.284 63 Y C 2.552 178.466 175.900 0.024 0.000 1.143 63 Y CA 1.783 59.888 58.100 0.009 0.000 1.135 63 Y CB -0.318 38.147 38.460 0.008 0.000 0.980 63 Y HN 0.140 nan 8.280 nan 0.000 0.499 64 K N -0.615 119.817 120.400 0.052 0.000 2.044 64 K HA -0.212 4.120 4.320 0.020 0.000 0.210 64 K C 2.330 178.904 176.600 -0.042 0.000 1.049 64 K CA 1.432 57.709 56.287 -0.015 0.000 0.927 64 K CB -0.878 31.654 32.500 0.054 0.000 0.713 64 K HN 0.514 nan 8.250 nan 0.000 0.443 65 G N 1.387 110.185 108.800 -0.004 0.000 2.440 65 G HA2 -0.230 3.743 3.960 0.020 0.000 0.218 65 G HA3 -0.230 3.743 3.960 0.020 0.000 0.218 65 G C 1.503 176.418 174.900 0.026 0.000 1.154 65 G CA 0.613 45.725 45.100 0.021 0.000 0.767 65 G HN 0.108 nan 8.290 nan 0.000 0.552 66 L N -0.351 120.844 121.223 -0.046 0.000 2.109 66 L HA 0.027 4.379 4.340 0.020 0.000 0.207 66 L C 3.198 180.039 176.870 -0.049 0.000 1.086 66 L CA 0.463 55.270 54.840 -0.054 0.000 0.760 66 L CB -0.232 41.773 42.059 -0.091 0.000 0.910 66 L HN 0.064 nan 8.230 nan 0.000 0.437 67 R N 0.077 120.452 120.500 -0.209 0.000 2.073 67 R HA -0.187 4.165 4.340 0.020 0.000 0.234 67 R C 2.102 178.372 176.300 -0.049 0.000 1.134 67 R CA 1.258 57.242 56.100 -0.192 0.000 0.952 67 R CB -0.594 29.500 30.300 -0.344 0.000 0.850 67 R HN 0.231 nan 8.270 nan 0.000 0.433 68 E N 0.388 120.571 120.200 -0.028 0.000 2.130 68 E HA -0.174 4.188 4.350 0.020 0.000 0.196 68 E C 1.725 178.352 176.600 0.046 0.000 0.998 68 E CA 1.084 57.489 56.400 0.008 0.000 0.806 68 E CB -0.401 29.306 29.700 0.013 0.000 0.738 68 E HN 0.282 nan 8.360 nan 0.000 0.459 69 F N 0.998 120.916 119.950 -0.053 0.000 2.134 69 F HA -0.135 4.404 4.527 0.020 0.000 0.299 69 F C 2.103 177.887 175.800 -0.027 0.000 1.097 69 F CA 1.800 59.779 58.000 -0.035 0.000 1.264 69 F CB 0.026 39.006 39.000 -0.032 0.000 1.001 69 F HN 0.061 nan 8.300 nan 0.000 0.479 70 E N -0.256 120.081 120.200 0.227 0.000 2.077 70 E HA -0.245 4.117 4.350 0.020 0.000 0.193 70 E C 2.207 178.823 176.600 0.027 0.000 0.989 70 E CA 0.843 57.319 56.400 0.127 0.000 0.800 70 E CB -0.274 29.476 29.700 0.084 0.000 0.746 70 E HN 0.273 nan 8.360 nan 0.000 0.452 71 R N 0.509 121.011 120.500 0.003 0.000 2.316 71 R HA -0.034 4.318 4.340 0.020 0.000 0.202 71 R C 1.670 177.942 176.300 -0.046 0.000 1.029 71 R CA 0.553 56.642 56.100 -0.019 0.000 1.018 71 R CB 0.148 30.438 30.300 -0.017 0.000 0.888 71 R HN 0.230 nan 8.270 nan 0.000 0.471 72 I N -1.915 118.602 120.570 -0.088 0.000 3.445 72 I HA -0.071 4.111 4.170 0.020 0.000 0.288 72 I C 1.930 177.950 176.117 -0.162 0.000 1.198 72 I CA 0.585 61.805 61.300 -0.134 0.000 1.417 72 I CB 0.420 38.308 38.000 -0.186 0.000 1.205 72 I HN -0.013 nan 8.210 nan 0.000 0.448 73 T N -0.846 113.585 114.554 -0.205 0.000 3.037 73 T HA 0.164 4.526 4.350 0.020 0.000 0.251 73 T C 1.475 176.134 174.700 -0.067 0.000 1.079 73 T CA 0.855 62.843 62.100 -0.187 0.000 1.067 73 T CB 0.035 68.705 68.868 -0.330 0.000 0.948 73 T HN 0.542 nan 8.240 nan 0.000 0.496 74 G N 1.440 110.220 108.800 -0.034 0.000 2.196 74 G HA2 -0.250 3.722 3.960 0.020 0.000 0.268 74 G HA3 -0.250 3.722 3.960 0.020 0.000 0.268 74 G C 0.238 175.156 174.900 0.030 0.000 0.975 74 G CA 0.631 45.731 45.100 -0.000 0.000 0.648 74 G HN 0.623 nan 8.290 nan 0.000 0.538 75 I N 0.757 121.363 120.570 0.060 0.000 2.638 75 I HA 0.248 4.431 4.170 0.020 0.000 0.286 75 I C 0.413 176.599 176.117 0.115 0.000 1.088 75 I CA -0.545 60.815 61.300 0.100 0.000 1.397 75 I CB 0.774 38.869 38.000 0.157 0.000 1.414 75 I HN -0.064 nan 8.210 nan 0.000 0.566 76 E N 5.516 125.768 120.200 0.086 0.000 2.105 76 E HA 0.214 4.576 4.350 0.020 0.000 0.285 76 E C -0.480 176.169 176.600 0.082 0.000 1.055 76 E CA -0.562 55.879 56.400 0.069 0.000 0.843 76 E CB 0.945 30.666 29.700 0.034 0.000 1.067 76 E HN 0.262 nan 8.360 nan 0.000 0.398 77 I N 3.312 123.943 120.570 0.102 0.000 2.329 77 I HA 0.036 4.219 4.170 0.020 0.000 0.295 77 I C 0.362 176.518 176.117 0.066 0.000 1.109 77 I CA -0.020 61.356 61.300 0.128 0.000 1.297 77 I CB -0.861 37.205 38.000 0.111 0.000 1.433 77 I HN 0.195 nan 8.210 nan 0.000 0.509 78 N N 6.461 125.117 118.700 -0.073 0.000 3.271 78 N HA 0.263 5.015 4.740 0.020 0.000 0.303 78 N C -1.232 174.006 175.510 -0.453 0.000 1.415 78 N CA -0.179 52.745 53.050 -0.211 0.000 1.159 78 N CB 0.273 38.627 38.487 -0.221 0.000 1.432 78 N HN 0.375 nan 8.380 nan 0.000 0.521 79 Y N -0.531 119.777 120.300 0.013 0.000 2.442 79 Y HA 0.385 4.947 4.550 0.020 0.000 0.344 79 Y C -0.086 175.836 175.900 0.037 0.000 0.976 79 Y CA -0.952 57.156 58.100 0.015 0.000 1.040 79 Y CB 2.019 40.469 38.460 -0.018 0.000 1.228 79 Y HN -0.040 nan 8.280 nan 0.000 0.451 80 S N 4.481 120.307 115.700 0.211 0.000 2.456 80 S HA 0.671 5.153 4.470 0.020 0.000 0.316 80 S C -1.038 173.669 174.600 0.178 0.000 1.089 80 S CA -0.571 57.724 58.200 0.159 0.000 1.101 80 S CB 0.027 63.294 63.200 0.112 0.000 0.995 80 S HN 0.396 nan 8.310 nan 0.000 0.468 81 I N 4.571 125.237 120.570 0.161 0.000 2.378 81 I HA 0.456 4.638 4.170 0.020 0.000 0.291 81 I C -0.723 175.510 176.117 0.194 0.000 0.992 81 I CA -0.703 60.689 61.300 0.153 0.000 1.154 81 I CB 1.129 39.177 38.000 0.081 0.000 1.315 81 I HN 0.577 nan 8.210 nan 0.000 0.448 82 F N 7.306 127.320 119.950 0.107 0.000 2.449 82 F HA 0.611 5.149 4.527 0.019 0.000 0.342 82 F C -0.564 175.330 175.800 0.157 0.000 1.127 82 F CA -0.628 57.439 58.000 0.112 0.000 0.975 82 F CB 1.224 40.274 39.000 0.083 0.000 1.146 82 F HN 0.262 nan 8.300 nan 0.000 0.444 83 I N 5.935 126.167 120.570 -0.563 0.000 2.354 83 I HA 0.253 4.435 4.170 0.020 0.000 0.286 83 I C -0.421 175.434 176.117 -0.437 0.000 1.007 83 I CA -0.581 60.520 61.300 -0.332 0.000 1.167 83 I CB 1.442 39.298 38.000 -0.240 0.000 1.320 83 I HN 0.481 nan 8.210 nan 0.000 0.458 84 Q N 6.469 126.240 119.800 -0.048 0.000 2.307 84 Q HA 0.168 4.520 4.340 0.020 0.000 0.261 84 Q C -0.594 175.384 176.000 -0.037 0.000 1.051 84 Q CA -0.236 55.600 55.803 0.055 0.000 0.911 84 Q CB 0.847 29.735 28.738 0.250 0.000 1.227 84 Q HN 0.347 nan 8.270 nan 0.000 0.418 85 K N 3.265 123.622 120.400 -0.071 0.000 2.250 85 K HA 0.179 4.511 4.320 0.020 0.000 0.280 85 K C 0.011 176.572 176.600 -0.065 0.000 1.098 85 K CA -0.234 55.996 56.287 -0.096 0.000 0.916 85 K CB 0.728 33.168 32.500 -0.100 0.000 1.209 85 K HN 0.495 nan 8.250 nan 0.000 0.461 86 N N 1.605 120.239 118.700 -0.109 0.000 2.409 86 N HA 0.061 4.813 4.740 0.020 0.000 0.174 86 N C 0.574 175.975 175.510 -0.181 0.000 1.037 86 N CA 0.305 53.309 53.050 -0.078 0.000 0.898 86 N CB 0.547 39.003 38.487 -0.051 0.000 1.010 86 N HN 0.456 nan 8.380 nan 0.000 0.445 87 I N 3.519 123.853 120.570 -0.395 0.000 2.363 87 I HA 0.161 4.343 4.170 0.020 0.000 0.292 87 I C -2.242 173.811 176.117 -0.106 0.000 1.075 87 I CA -1.650 59.416 61.300 -0.390 0.000 1.333 87 I CB 0.640 38.360 38.000 -0.466 0.000 1.415 87 I HN -0.284 nan 8.210 nan 0.000 0.502 88 P HA 0.180 nan 4.420 nan 0.000 0.271 88 P C -2.433 174.870 177.300 0.004 0.000 1.216 88 P CA -1.087 62.029 63.100 0.027 0.000 0.771 88 P CB -0.084 31.658 31.700 0.070 0.000 0.864 89 P HA 0.140 nan 4.420 nan 0.000 0.271 89 P C 0.911 178.207 177.300 -0.007 0.000 1.216 89 P CA 0.702 63.796 63.100 -0.010 0.000 0.776 89 P CB 0.270 31.962 31.700 -0.014 0.000 0.881 90 G N 2.154 110.954 108.800 -0.000 0.000 2.148 90 G HA2 -0.256 3.716 3.960 0.020 0.000 0.254 90 G HA3 -0.256 3.716 3.960 0.020 0.000 0.254 90 G C 0.863 175.750 174.900 -0.022 0.000 0.981 90 G CA 0.243 45.334 45.100 -0.015 0.000 0.670 90 G HN 0.726 nan 8.290 nan 0.000 0.528 91 A N -0.236 122.589 122.820 0.009 0.000 2.238 91 A HA 0.590 4.922 4.320 0.020 0.000 0.210 91 A C 2.433 180.043 177.584 0.043 0.000 1.179 91 A CA 1.636 53.687 52.037 0.023 0.000 0.827 91 A CB -0.327 18.709 19.000 0.059 0.000 0.856 91 A HN 2.408 nan 8.150 nan 0.000 0.488 92 G N -0.851 107.980 108.800 0.051 0.000 2.147 92 G HA2 -0.224 3.748 3.960 0.020 0.000 0.244 92 G HA3 -0.224 3.748 3.960 0.020 0.000 0.244 92 G C 0.504 175.462 174.900 0.097 0.000 1.005 92 G CA 0.491 45.634 45.100 0.072 0.000 0.713 92 G HN 0.512 nan 8.290 nan 0.000 0.515 93 L N -0.323 120.962 121.223 0.104 0.000 2.693 93 L HA 0.411 4.763 4.340 0.020 0.000 0.235 93 L C 2.009 178.987 176.870 0.181 0.000 1.127 93 L CA 0.441 55.359 54.840 0.130 0.000 0.914 93 L CB 0.109 42.247 42.059 0.131 0.000 1.193 93 L HN 0.960 nan 8.230 nan 0.000 0.502 94 G N 0.511 109.415 108.800 0.173 0.000 2.176 94 G HA2 -0.274 3.698 3.960 0.020 0.000 0.252 94 G HA3 -0.274 3.698 3.960 0.020 0.000 0.252 94 G C 0.949 175.885 174.900 0.061 0.000 1.024 94 G CA 0.256 45.500 45.100 0.239 0.000 0.755 94 G HN 0.464 nan 8.290 nan 0.000 0.507 95 G N 0.230 109.010 108.800 -0.033 0.000 2.440 95 G HA2 0.124 4.096 3.960 0.020 0.000 0.218 95 G HA3 0.124 4.096 3.960 0.020 0.000 0.218 95 G C 1.760 176.558 174.900 -0.169 0.000 1.154 95 G CA 1.650 46.655 45.100 -0.157 0.000 0.767 95 G HN 1.424 nan 8.290 nan 0.000 0.552 96 G N 0.187 108.938 108.800 -0.082 0.000 2.421 96 G HA2 -0.032 3.940 3.960 0.020 0.000 0.217 96 G HA3 -0.032 3.940 3.960 0.020 0.000 0.217 96 G C 2.071 176.936 174.900 -0.058 0.000 1.143 96 G CA 1.261 46.323 45.100 -0.064 0.000 0.784 96 G HN 0.413 nan 8.290 nan 0.000 0.541 97 S N 0.377 116.069 115.700 -0.014 0.000 2.383 97 S HA -0.084 4.398 4.470 0.020 0.000 0.227 97 S C 2.553 177.125 174.600 -0.047 0.000 1.026 97 S CA 1.214 59.452 58.200 0.064 0.000 0.981 97 S CB -0.219 63.126 63.200 0.242 0.000 0.818 97 S HN 0.387 nan 8.310 nan 0.000 0.472 98 S N 1.862 117.274 115.700 -0.480 0.000 2.348 98 S HA -0.143 4.339 4.470 0.020 0.000 0.221 98 S C 1.707 176.058 174.600 -0.414 0.000 1.033 98 S CA 1.473 59.079 58.200 -0.990 0.000 1.010 98 S CB -0.645 61.723 63.200 -1.387 0.000 0.891 98 S HN 0.589 nan 8.310 nan 0.000 0.442 99 N N 0.773 119.296 118.700 -0.295 0.000 2.018 99 N HA -0.182 4.570 4.740 0.020 0.000 0.196 99 N C 1.790 177.225 175.510 -0.124 0.000 1.043 99 N CA 1.554 54.492 53.050 -0.185 0.000 0.856 99 N CB -0.412 37.987 38.487 -0.146 0.000 1.042 99 N HN 0.291 nan 8.380 nan 0.000 0.423 100 L N 1.498 122.670 121.223 -0.084 0.000 1.978 100 L HA -0.250 4.102 4.340 0.020 0.000 0.218 100 L C 2.222 179.071 176.870 -0.034 0.000 1.075 100 L CA 2.133 56.951 54.840 -0.037 0.000 0.767 100 L CB -0.984 41.077 42.059 0.003 0.000 0.890 100 L HN 0.157 nan 8.230 nan 0.000 0.434 101 A N -0.831 121.978 122.820 -0.019 0.000 1.908 101 A HA -0.172 4.160 4.320 0.020 0.000 0.218 101 A C 2.391 179.953 177.584 -0.035 0.000 1.181 101 A CA 2.832 54.872 52.037 0.006 0.000 0.627 101 A CB -1.487 17.564 19.000 0.086 0.000 0.818 101 A HN 0.695 nan 8.150 nan 0.000 0.445 102 V N -2.166 117.701 119.914 -0.078 0.000 2.453 102 V HA -0.113 4.019 4.120 0.020 0.000 0.247 102 V C 2.125 178.155 176.094 -0.107 0.000 1.048 102 V CA 2.139 64.385 62.300 -0.091 0.000 1.049 102 V CB -0.964 30.792 31.823 -0.112 0.000 0.672 102 V HN 0.203 nan 8.190 nan 0.000 0.457 103 V N 0.161 120.006 119.914 -0.115 0.000 2.307 103 V HA -0.139 3.993 4.120 0.020 0.000 0.245 103 V C 2.625 178.616 176.094 -0.172 0.000 1.045 103 V CA 2.176 64.393 62.300 -0.139 0.000 1.024 103 V CB -0.702 31.051 31.823 -0.117 0.000 0.651 103 V HN 0.483 nan 8.190 nan 0.000 0.449 104 L N -0.007 121.136 121.223 -0.133 0.000 2.201 104 L HA -0.114 4.238 4.340 0.020 0.000 0.212 104 L C 2.369 179.178 176.870 -0.102 0.000 1.105 104 L CA 1.748 56.503 54.840 -0.141 0.000 0.775 104 L CB -0.740 41.302 42.059 -0.028 0.000 0.913 104 L HN 0.295 nan 8.230 nan 0.000 0.440 105 K N -0.302 120.055 120.400 -0.071 0.000 2.103 105 K HA -0.222 4.110 4.320 0.020 0.000 0.204 105 K C 2.217 178.760 176.600 -0.094 0.000 1.052 105 K CA 1.190 57.446 56.287 -0.052 0.000 0.945 105 K CB 0.140 32.615 32.500 -0.043 0.000 0.722 105 K HN -0.004 nan 8.250 nan 0.000 0.443 106 K N 0.353 120.668 120.400 -0.141 0.000 2.062 106 K HA -0.040 4.292 4.320 0.020 0.000 0.205 106 K C 1.795 178.243 176.600 -0.254 0.000 1.051 106 K CA 1.075 57.259 56.287 -0.173 0.000 0.941 106 K CB -0.115 32.274 32.500 -0.184 0.000 0.719 106 K HN -0.028 nan 8.250 nan 0.000 0.440 107 V N 1.446 121.146 119.914 -0.357 0.000 2.295 107 V HA -0.263 3.869 4.120 0.020 0.000 0.246 107 V C 2.107 177.990 176.094 -0.351 0.000 1.049 107 V CA 2.137 64.125 62.300 -0.520 0.000 1.024 107 V CB -0.814 30.621 31.823 -0.646 0.000 0.648 107 V HN 0.485 nan 8.190 nan 0.000 0.447 108 N N 0.440 118.986 118.700 -0.256 0.000 2.037 108 N HA -0.256 4.496 4.740 0.020 0.000 0.196 108 N C 1.788 177.308 175.510 0.018 0.000 1.034 108 N CA 2.358 55.426 53.050 0.029 0.000 0.861 108 N CB -0.227 38.351 38.487 0.153 0.000 1.039 108 N HN 0.605 nan 8.380 nan 0.000 0.427 109 E N -0.385 119.793 120.200 -0.037 0.000 2.058 109 E HA -0.180 4.182 4.350 0.020 0.000 0.194 109 E C 2.100 178.685 176.600 -0.025 0.000 0.997 109 E CA 1.188 57.571 56.400 -0.028 0.000 0.801 109 E CB -0.216 29.455 29.700 -0.047 0.000 0.746 109 E HN 0.400 nan 8.360 nan 0.000 0.450 110 L N 0.407 121.590 121.223 -0.067 0.000 2.141 110 L HA -0.136 4.216 4.340 0.020 0.000 0.209 110 L C 1.964 178.869 176.870 0.058 0.000 1.094 110 L CA 0.735 55.562 54.840 -0.021 0.000 0.763 110 L CB -0.095 41.904 42.059 -0.100 0.000 0.908 110 L HN 0.134 nan 8.230 nan 0.000 0.437 111 L N -0.266 120.993 121.223 0.058 0.000 2.645 111 L HA 0.217 4.569 4.340 0.020 0.000 0.234 111 L C 1.132 178.060 176.870 0.097 0.000 1.165 111 L CA 0.352 55.261 54.840 0.116 0.000 0.944 111 L CB -0.465 41.695 42.059 0.168 0.000 1.149 111 L HN 0.443 nan 8.230 nan 0.000 0.446 112 G N -0.779 108.060 108.800 0.064 0.000 2.132 112 G HA2 -0.286 3.686 3.960 0.020 0.000 0.228 112 G HA3 -0.286 3.686 3.960 0.020 0.000 0.228 112 G C 0.458 175.387 174.900 0.049 0.000 1.000 112 G CA 0.037 45.166 45.100 0.048 0.000 0.693 112 G HN 0.273 nan 8.290 nan 0.000 0.515 113 S N -0.956 114.781 115.700 0.062 0.000 3.711 113 S HA -0.168 4.314 4.470 0.020 0.000 0.374 113 S C -0.222 174.416 174.600 0.063 0.000 0.969 113 S CA 0.854 59.093 58.200 0.064 0.000 1.198 113 S CB -0.764 62.456 63.200 0.034 0.000 0.903 113 S HN 0.763 nan 8.310 nan 0.000 0.493 114 P HA 0.022 nan 4.420 nan 0.000 0.222 114 P C 0.351 177.639 177.300 -0.021 0.000 1.147 114 P CA 0.790 63.910 63.100 0.034 0.000 0.790 114 P CB 0.127 31.855 31.700 0.047 0.000 0.780 115 L N 0.144 121.367 121.223 0.000 0.000 2.322 115 L HA 0.270 4.622 4.340 0.020 0.000 0.279 115 L C 1.155 178.025 176.870 0.001 0.000 1.036 115 L CA -0.918 53.902 54.840 -0.033 0.000 0.807 115 L CB 1.501 43.534 42.059 -0.043 0.000 1.226 115 L HN -0.074 nan 8.230 nan 0.000 0.433 116 S N 0.396 116.088 115.700 -0.014 0.000 2.617 116 S HA 0.055 4.537 4.470 0.020 0.000 0.259 116 S C 0.944 175.545 174.600 0.001 0.000 1.301 116 S CA -0.453 57.743 58.200 -0.005 0.000 0.984 116 S CB 1.236 64.429 63.200 -0.011 0.000 0.954 116 S HN 0.747 nan 8.310 nan 0.000 0.572 117 E N 0.851 121.052 120.200 0.001 0.000 2.049 117 E HA -0.288 4.074 4.350 0.020 0.000 0.198 117 E C 1.873 178.473 176.600 -0.000 0.000 1.007 117 E CA 2.071 58.472 56.400 0.001 0.000 0.809 117 E CB -0.480 29.219 29.700 -0.002 0.000 0.749 117 E HN 0.910 nan 8.360 nan 0.000 0.450 118 E N 0.107 120.305 120.200 -0.004 0.000 2.085 118 E HA -0.209 4.153 4.350 0.020 0.000 0.194 118 E C 2.001 178.595 176.600 -0.010 0.000 0.994 118 E CA 1.414 57.811 56.400 -0.006 0.000 0.801 118 E CB 0.004 29.699 29.700 -0.009 0.000 0.743 118 E HN 0.330 nan 8.360 nan 0.000 0.453 119 E N 0.087 120.278 120.200 -0.016 0.000 2.072 119 E HA -0.175 4.187 4.350 0.020 0.000 0.191 119 E C 2.160 178.750 176.600 -0.017 0.000 0.985 119 E CA 0.806 57.189 56.400 -0.028 0.000 0.801 119 E CB -0.067 29.603 29.700 -0.050 0.000 0.750 119 E HN 0.216 nan 8.360 nan 0.000 0.452 120 L N 1.418 122.645 121.223 0.006 0.000 1.994 120 L HA -0.175 4.177 4.340 0.020 0.000 0.208 120 L C 2.409 179.297 176.870 0.030 0.000 1.071 120 L CA 1.782 56.646 54.840 0.040 0.000 0.745 120 L CB -0.361 41.731 42.059 0.056 0.000 0.892 120 L HN -0.082 nan 8.230 nan 0.000 0.431 121 R N -0.476 120.034 120.500 0.016 0.000 2.096 121 R HA -0.228 4.124 4.340 0.020 0.000 0.240 121 R C 2.229 178.535 176.300 0.009 0.000 1.139 121 R CA 2.202 58.309 56.100 0.011 0.000 0.952 121 R CB -0.260 30.043 30.300 0.004 0.000 0.854 121 R HN 0.537 nan 8.270 nan 0.000 0.436 122 E N 0.341 120.542 120.200 0.001 0.000 2.106 122 E HA -0.201 4.161 4.350 0.020 0.000 0.192 122 E C 2.051 178.651 176.600 -0.000 0.000 0.984 122 E CA 1.166 57.563 56.400 -0.005 0.000 0.806 122 E CB -0.111 29.580 29.700 -0.014 0.000 0.750 122 E HN 0.345 nan 8.360 nan 0.000 0.458 123 L N 0.905 122.131 121.223 0.005 0.000 1.970 123 L HA -0.202 4.150 4.340 0.020 0.000 0.212 123 L C 2.595 179.485 176.870 0.033 0.000 1.071 123 L CA 1.634 56.484 54.840 0.017 0.000 0.751 123 L CB -0.344 41.734 42.059 0.032 0.000 0.889 123 L HN 0.158 nan 8.230 nan 0.000 0.432 124 V N -2.380 117.560 119.914 0.042 0.000 2.358 124 V HA -0.098 4.034 4.120 0.020 0.000 0.246 124 V C 2.396 178.516 176.094 0.043 0.000 1.047 124 V CA 1.706 64.034 62.300 0.047 0.000 1.035 124 V CB -2.005 29.849 31.823 0.051 0.000 0.658 124 V HN 0.489 nan 8.190 nan 0.000 0.452 125 G N 0.831 109.649 108.800 0.029 0.000 2.450 125 G HA2 -0.304 3.668 3.960 0.020 0.000 0.220 125 G HA3 -0.304 3.668 3.960 0.020 0.000 0.220 125 G C 1.833 176.734 174.900 0.002 0.000 1.130 125 G CA 1.682 46.792 45.100 0.016 0.000 0.760 125 G HN 0.900 nan 8.290 nan 0.000 0.557 126 S N -0.205 115.498 115.700 0.005 0.000 2.489 126 S HA 0.129 4.611 4.470 0.020 0.000 0.228 126 S C 2.181 176.802 174.600 0.036 0.000 0.995 126 S CA 0.661 58.864 58.200 0.004 0.000 0.934 126 S CB -0.152 63.050 63.200 0.003 0.000 0.771 126 S HN 0.355 nan 8.310 nan 0.000 0.522 127 I N 0.547 121.146 120.570 0.048 0.000 2.628 127 I HA 0.180 4.362 4.170 0.020 0.000 0.255 127 I C 1.044 177.216 176.117 0.091 0.000 1.119 127 I CA 0.445 61.785 61.300 0.066 0.000 1.448 127 I CB 0.282 38.316 38.000 0.057 0.000 1.133 127 I HN 0.314 nan 8.210 nan 0.000 0.438 128 S N -0.475 115.279 115.700 0.090 0.000 2.572 128 S HA 0.597 5.079 4.470 0.020 0.000 0.274 128 S C 0.449 175.112 174.600 0.105 0.000 1.150 128 S CA -0.263 58.008 58.200 0.119 0.000 0.944 128 S CB 1.708 64.982 63.200 0.123 0.000 1.071 128 S HN 0.175 nan 8.310 nan 0.000 0.479 129 A N 3.372 126.265 122.820 0.122 0.000 2.019 129 A HA -0.014 4.318 4.320 0.020 0.000 0.219 129 A C 1.555 179.211 177.584 0.120 0.000 1.164 129 A CA 1.879 53.971 52.037 0.092 0.000 0.644 129 A CB -0.734 18.326 19.000 0.100 0.000 0.805 129 A HN 0.826 nan 8.150 nan 0.000 0.449 130 D N -0.075 120.417 120.400 0.153 0.000 2.178 130 D HA -0.017 4.635 4.640 0.020 0.000 0.201 130 D C 2.188 178.540 176.300 0.085 0.000 0.980 130 D CA 1.259 55.331 54.000 0.120 0.000 0.842 130 D CB -0.204 40.728 40.800 0.221 0.000 0.948 130 D HN 0.406 nan 8.370 nan 0.000 0.472 131 A N 1.077 123.985 122.820 0.146 0.000 1.883 131 A HA -0.114 4.218 4.320 0.020 0.000 0.217 131 A C -0.223 177.431 177.584 0.116 0.000 1.186 131 A CA 1.241 53.392 52.037 0.190 0.000 0.624 131 A CB -1.531 17.544 19.000 0.125 0.000 0.822 131 A HN 0.204 nan 8.150 nan 0.000 0.444 132 P HA -0.169 nan 4.420 nan 0.000 0.219 132 P C 1.334 178.588 177.300 -0.076 0.000 1.146 132 P CA 0.957 64.055 63.100 -0.004 0.000 0.808 132 P CB -0.175 31.527 31.700 0.004 0.000 0.779 133 F N -0.229 119.506 119.950 -0.358 0.000 2.161 133 F HA -0.145 4.393 4.527 0.019 0.000 0.300 133 F C 1.492 177.016 175.800 -0.459 0.000 1.089 133 F CA 1.308 58.957 58.000 -0.585 0.000 1.282 133 F CB -0.913 37.337 39.000 -1.249 0.000 1.010 133 F HN -0.208 nan 8.300 nan 0.000 0.485 134 F N 0.339 120.074 119.950 -0.359 0.000 2.816 134 F HA 0.084 4.622 4.527 0.019 0.000 0.302 134 F C 1.580 177.215 175.800 -0.276 0.000 1.178 134 F CA 0.404 58.181 58.000 -0.373 0.000 1.421 134 F CB -0.683 38.219 39.000 -0.165 0.000 1.114 134 F HN 0.003 nan 8.300 nan 0.000 0.573 135 L N -1.351 119.799 121.223 -0.121 0.000 2.554 135 L HA 0.067 4.420 4.340 0.020 0.000 0.225 135 L C 1.713 178.497 176.870 -0.143 0.000 1.104 135 L CA 0.384 55.171 54.840 -0.089 0.000 0.866 135 L CB 0.053 42.082 42.059 -0.049 0.000 1.047 135 L HN 0.209 nan 8.230 nan 0.000 0.468 136 L N -1.349 119.712 121.223 -0.271 0.000 2.435 136 L HA 0.372 4.724 4.340 0.020 0.000 0.195 136 L C 1.419 178.068 176.870 -0.368 0.000 1.072 136 L CA 0.559 55.240 54.840 -0.264 0.000 0.833 136 L CB -0.246 41.677 42.059 -0.226 0.000 1.081 136 L HN 0.317 nan 8.230 nan 0.000 0.485 137 G N 0.730 109.046 108.800 -0.807 0.000 2.601 137 G HA2 -0.331 3.641 3.960 0.020 0.000 0.261 137 G HA3 -0.331 3.641 3.960 0.020 0.000 0.261 137 G C 0.114 174.810 174.900 -0.340 0.000 1.289 137 G CA 0.279 44.905 45.100 -0.791 0.000 0.920 137 G HN 0.376 nan 8.290 nan 0.000 0.571 138 K N -2.839 117.531 120.400 -0.051 0.000 1.844 138 K HA -0.182 4.150 4.320 0.020 0.000 0.160 138 K C 0.481 177.257 176.600 0.294 0.000 1.448 138 K CA 1.712 58.062 56.287 0.104 0.000 0.446 138 K CB -1.745 30.791 32.500 0.060 0.000 0.635 138 K HN 1.419 nan 8.250 nan 0.000 0.848 139 S N 0.323 116.167 115.700 0.240 0.000 2.482 139 S HA 0.758 5.240 4.470 0.020 0.000 0.303 139 S C -1.035 173.720 174.600 0.258 0.000 1.091 139 S CA -0.363 57.977 58.200 0.233 0.000 1.057 139 S CB 2.052 65.321 63.200 0.115 0.000 1.031 139 S HN 0.693 nan 8.310 nan 0.000 0.485 140 A N 2.386 125.353 122.820 0.246 0.000 2.517 140 A HA 0.677 5.009 4.320 0.020 0.000 0.297 140 A C -0.817 176.841 177.584 0.122 0.000 1.050 140 A CA -0.793 51.374 52.037 0.216 0.000 0.694 140 A CB 0.678 19.899 19.000 0.369 0.000 1.277 140 A HN 0.790 nan 8.150 nan 0.000 0.400 141 I N 1.924 122.544 120.570 0.083 0.000 2.556 141 I HA 0.384 4.566 4.170 0.020 0.000 0.284 141 I C 1.079 177.251 176.117 0.092 0.000 1.114 141 I CA 0.376 61.697 61.300 0.036 0.000 1.418 141 I CB 1.077 39.089 38.000 0.021 0.000 1.394 141 I HN 0.700 nan 8.210 nan 0.000 0.552 142 G N 6.292 115.107 108.800 0.026 0.000 2.368 142 G HA2 0.684 4.656 3.960 0.020 0.000 0.320 142 G HA3 0.684 4.656 3.960 0.020 0.000 0.320 142 G C -0.447 174.492 174.900 0.066 0.000 1.158 142 G CA -0.582 44.600 45.100 0.136 0.000 0.912 142 G HN 0.593 nan 8.290 nan 0.000 0.456 143 R N 0.640 121.199 120.500 0.098 0.000 3.018 143 R HA 0.786 5.138 4.340 0.020 0.000 0.243 143 R C 1.037 177.388 176.300 0.084 0.000 1.315 143 R CA 0.058 56.205 56.100 0.079 0.000 1.039 143 R CB 1.538 31.874 30.300 0.061 0.000 1.315 143 R HN 0.976 nan 8.270 nan 0.000 0.492 144 G N 1.085 109.931 108.800 0.076 0.000 2.602 144 G HA2 -0.407 3.565 3.960 0.020 0.000 0.310 144 G HA3 -0.407 3.565 3.960 0.020 0.000 0.310 144 G C 0.279 175.232 174.900 0.088 0.000 1.183 144 G CA 0.759 45.899 45.100 0.066 0.000 0.979 144 G HN 0.532 nan 8.290 nan 0.000 0.545 145 K N 1.785 122.220 120.400 0.058 0.000 2.374 145 K HA 0.450 4.782 4.320 0.020 0.000 0.196 145 K C 1.648 178.332 176.600 0.139 0.000 1.023 145 K CA 0.948 57.288 56.287 0.089 0.000 1.103 145 K CB 0.550 33.012 32.500 -0.064 0.000 0.848 145 K HN 1.640 nan 8.250 nan 0.000 0.528 146 G N 1.489 110.375 108.800 0.142 0.000 2.428 146 G HA2 -0.248 3.724 3.960 0.020 0.000 0.199 146 G HA3 -0.248 3.724 3.960 0.020 0.000 0.199 146 G C 0.877 175.923 174.900 0.242 0.000 1.005 146 G CA 0.155 45.398 45.100 0.237 0.000 0.671 146 G HN 0.335 nan 8.290 nan 0.000 0.485 147 E N 1.345 121.619 120.200 0.124 0.000 2.418 147 E HA 0.118 4.480 4.350 0.020 0.000 0.197 147 E C 0.544 177.187 176.600 0.072 0.000 1.026 147 E CA 0.883 57.328 56.400 0.076 0.000 0.862 147 E CB -0.063 29.650 29.700 0.022 0.000 0.799 147 E HN 0.448 nan 8.360 nan 0.000 0.518 148 V N 2.510 122.475 119.914 0.084 0.000 2.348 148 V HA 0.293 4.425 4.120 0.020 0.000 0.270 148 V C 0.048 176.199 176.094 0.095 0.000 1.037 148 V CA -0.403 61.938 62.300 0.068 0.000 0.872 148 V CB 0.779 32.632 31.823 0.050 0.000 1.002 148 V HN 0.119 nan 8.190 nan 0.000 0.464 149 L N 4.527 125.804 121.223 0.090 0.000 2.346 149 L HA 0.653 5.005 4.340 0.020 0.000 0.274 149 L C -0.040 176.883 176.870 0.089 0.000 1.007 149 L CA -0.293 54.618 54.840 0.119 0.000 0.818 149 L CB 2.153 44.293 42.059 0.135 0.000 1.284 149 L HN 0.619 nan 8.230 nan 0.000 0.424 150 E N 4.433 124.690 120.200 0.095 0.000 2.279 150 E HA 0.386 4.748 4.350 0.020 0.000 0.252 150 E C -2.605 174.043 176.600 0.079 0.000 0.894 150 E CA -1.925 54.515 56.400 0.068 0.000 0.785 150 E CB 1.941 31.668 29.700 0.046 0.000 1.237 150 E HN 0.213 nan 8.360 nan 0.000 0.418 151 P HA -0.031 nan 4.420 nan 0.000 0.265 151 P C -0.771 176.564 177.300 0.058 0.000 1.193 151 P CA -0.004 63.143 63.100 0.078 0.000 0.765 151 P CB 0.749 32.481 31.700 0.053 0.000 0.823 152 V N -0.376 119.576 119.914 0.063 0.000 3.130 152 V HA 0.575 4.707 4.120 0.020 0.000 0.310 152 V C -0.654 175.465 176.094 0.042 0.000 1.158 152 V CA -1.068 61.257 62.300 0.042 0.000 1.029 152 V CB 2.421 34.263 31.823 0.031 0.000 1.057 152 V HN 0.313 nan 8.190 nan 0.000 0.436 153 E N 1.817 122.033 120.200 0.028 0.000 2.113 153 E HA 0.546 4.908 4.350 0.020 0.000 0.273 153 E C -0.296 176.314 176.600 0.017 0.000 0.924 153 E CA -0.462 55.954 56.400 0.026 0.000 0.764 153 E CB 1.891 31.602 29.700 0.020 0.000 1.104 153 E HN 1.001 nan 8.360 nan 0.000 0.406 154 T N 0.066 114.632 114.554 0.021 0.000 2.927 154 T HA 0.251 4.613 4.350 0.020 0.000 0.281 154 T C 0.595 175.299 174.700 0.006 0.000 0.998 154 T CA -0.863 61.243 62.100 0.010 0.000 1.019 154 T CB 1.286 70.163 68.868 0.015 0.000 1.061 154 T HN 0.231 nan 8.240 nan 0.000 0.518 155 E N 0.983 121.178 120.200 -0.008 0.000 2.423 155 E HA 0.300 4.662 4.350 0.020 0.000 0.198 155 E C -0.148 176.441 176.600 -0.018 0.000 1.038 155 E CA -0.166 56.227 56.400 -0.011 0.000 1.011 155 E CB -0.178 29.510 29.700 -0.019 0.000 1.118 155 E HN 0.642 nan 8.360 nan 0.000 0.451 156 I N 1.571 122.136 120.570 -0.009 0.000 2.365 156 I HA 0.124 4.306 4.170 0.020 0.000 0.291 156 I C 0.332 176.478 176.117 0.049 0.000 1.004 156 I CA -0.196 61.104 61.300 -0.001 0.000 1.311 156 I CB 1.028 39.037 38.000 0.015 0.000 1.401 156 I HN -0.097 nan 8.210 nan 0.000 0.491 157 S N 3.526 119.267 115.700 0.067 0.000 2.567 157 S HA 0.938 5.420 4.470 0.020 0.000 0.270 157 S C -0.381 174.284 174.600 0.108 0.000 1.152 157 S CA -0.271 57.976 58.200 0.078 0.000 0.835 157 S CB 1.763 64.992 63.200 0.048 0.000 1.115 157 S HN 1.337 nan 8.310 nan 0.000 0.459 158 G N 1.230 110.084 108.800 0.091 0.000 2.428 158 G HA2 0.012 3.984 3.960 0.020 0.000 0.202 158 G HA3 0.012 3.984 3.960 0.020 0.000 0.202 158 G C -1.475 173.473 174.900 0.080 0.000 1.247 158 G CA -0.795 44.360 45.100 0.091 0.000 1.020 158 G HN 0.895 nan 8.290 nan 0.000 0.529 159 K N 0.076 120.518 120.400 0.071 0.000 2.379 159 K HA 0.513 4.845 4.320 0.020 0.000 0.284 159 K C -0.126 176.435 176.600 -0.066 0.000 1.044 159 K CA 0.276 56.558 56.287 -0.009 0.000 0.974 159 K CB 0.873 33.362 32.500 -0.019 0.000 0.962 159 K HN 0.401 nan 8.250 nan 0.000 0.474 160 I N 2.146 122.593 120.570 -0.205 0.000 2.465 160 I HA 0.177 4.359 4.170 0.020 0.000 0.291 160 I C -0.343 175.483 176.117 -0.485 0.000 1.014 160 I CA -0.647 60.405 61.300 -0.413 0.000 1.093 160 I CB 2.308 40.059 38.000 -0.415 0.000 1.267 160 I HN 0.512 nan 8.210 nan 0.000 0.431 161 T N 6.621 120.714 114.554 -0.769 0.000 2.829 161 T HA 0.623 4.985 4.350 0.020 0.000 0.280 161 T C -0.285 174.072 174.700 -0.572 0.000 0.999 161 T CA -0.572 61.078 62.100 -0.750 0.000 0.983 161 T CB 1.441 69.657 68.868 -1.086 0.000 0.968 161 T HN 0.255 nan 8.240 nan 0.000 0.446 162 L N 2.419 123.438 121.223 -0.340 0.000 2.331 162 L HA 0.812 5.164 4.340 0.020 0.000 0.275 162 L C -0.793 176.011 176.870 -0.109 0.000 1.022 162 L CA -1.233 53.497 54.840 -0.184 0.000 0.812 162 L CB 1.775 43.714 42.059 -0.200 0.000 1.257 162 L HN 0.331 nan 8.230 nan 0.000 0.435 163 V N 3.971 123.863 119.914 -0.037 0.000 2.462 163 V HA 0.408 4.540 4.120 0.020 0.000 0.288 163 V C -0.312 175.733 176.094 -0.082 0.000 1.020 163 V CA -0.217 62.078 62.300 -0.009 0.000 0.857 163 V CB 1.757 33.606 31.823 0.044 0.000 1.013 163 V HN 0.524 nan 8.190 nan 0.000 0.431 164 I N 7.657 128.204 120.570 -0.038 0.000 2.355 164 I HA 0.439 4.621 4.170 0.020 0.000 0.288 164 I C -2.078 174.012 176.117 -0.044 0.000 0.999 164 I CA -1.884 59.391 61.300 -0.043 0.000 1.163 164 I CB 2.263 40.276 38.000 0.020 0.000 1.316 164 I HN 0.387 nan 8.210 nan 0.000 0.454 165 P HA 0.161 nan 4.420 nan 0.000 0.277 165 P C -0.295 177.040 177.300 0.058 0.000 1.276 165 P CA -0.220 62.839 63.100 -0.068 0.000 0.788 165 P CB 0.807 32.395 31.700 -0.186 0.000 1.114 166 Q N -0.735 119.140 119.800 0.125 0.000 2.137 166 Q HA 0.030 4.382 4.340 0.020 0.000 0.198 166 Q C 0.836 176.836 176.000 -0.000 0.000 0.960 166 Q CA 0.499 56.345 55.803 0.072 0.000 0.847 166 Q CB -0.832 27.957 28.738 0.085 0.000 0.915 166 Q HN 0.189 nan 8.270 nan 0.000 0.448 167 V N 1.097 120.991 119.914 -0.034 0.000 2.617 167 V HA -0.037 4.095 4.120 0.020 0.000 0.304 167 V C -0.103 175.859 176.094 -0.220 0.000 1.040 167 V CA 0.311 62.531 62.300 -0.133 0.000 1.149 167 V CB 1.206 32.920 31.823 -0.181 0.000 0.914 167 V HN 0.196 nan 8.190 nan 0.000 0.487 168 S N 5.071 120.639 115.700 -0.220 0.000 2.422 168 S HA 0.305 4.787 4.470 0.020 0.000 0.298 168 S C 0.029 174.415 174.600 -0.356 0.000 1.118 168 S CA -0.203 57.878 58.200 -0.199 0.000 1.083 168 S CB 0.765 63.912 63.200 -0.089 0.000 0.971 168 S HN 1.099 nan 8.310 nan 0.000 0.478 169 S N 4.208 119.685 115.700 -0.372 0.000 2.481 169 S HA 0.171 4.653 4.470 0.020 0.000 0.276 169 S C 0.275 174.859 174.600 -0.027 0.000 1.247 169 S CA -0.428 57.546 58.200 -0.376 0.000 1.053 169 S CB 0.406 63.490 63.200 -0.193 0.000 0.925 169 S HN 0.683 nan 8.310 nan 0.000 0.491 170 S N 4.559 120.357 115.700 0.163 0.000 2.498 170 S HA 0.101 4.583 4.470 0.020 0.000 0.314 170 S C 1.623 176.325 174.600 0.171 0.000 1.141 170 S CA 0.039 58.341 58.200 0.170 0.000 1.087 170 S CB -0.116 63.202 63.200 0.196 0.000 1.178 170 S HN 0.953 nan 8.310 nan 0.000 0.533 171 T N 4.213 118.852 114.554 0.142 0.000 2.699 171 T HA -0.133 4.229 4.350 0.020 0.000 0.268 171 T C 1.975 176.822 174.700 0.245 0.000 1.036 171 T CA 2.340 64.552 62.100 0.188 0.000 1.147 171 T CB -0.972 68.013 68.868 0.195 0.000 0.862 171 T HN 0.761 nan 8.240 nan 0.000 0.446 172 G N 0.693 109.588 108.800 0.158 0.000 2.469 172 G HA2 -0.281 3.691 3.960 0.020 0.000 0.219 172 G HA3 -0.281 3.691 3.960 0.020 0.000 0.219 172 G C 1.778 176.753 174.900 0.125 0.000 1.150 172 G CA 1.069 46.242 45.100 0.122 0.000 0.763 172 G HN 0.593 nan 8.290 nan 0.000 0.561 173 R N -0.384 120.182 120.500 0.110 0.000 2.115 173 R HA 0.042 4.394 4.340 0.020 0.000 0.230 173 R C 2.585 178.907 176.300 0.038 0.000 1.111 173 R CA 1.016 57.157 56.100 0.068 0.000 0.976 173 R CB -0.202 30.132 30.300 0.057 0.000 0.870 173 R HN 0.283 nan 8.270 nan 0.000 0.445 174 V N -0.131 119.814 119.914 0.051 0.000 2.255 174 V HA -0.233 3.899 4.120 0.020 0.000 0.243 174 V C 1.707 177.753 176.094 -0.079 0.000 1.038 174 V CA 1.707 63.980 62.300 -0.046 0.000 1.008 174 V CB -0.666 31.116 31.823 -0.069 0.000 0.645 174 V HN 0.323 nan 8.190 nan 0.000 0.449 175 Y N 0.819 121.071 120.300 -0.080 0.000 2.241 175 Y HA -0.250 4.312 4.550 0.020 0.000 0.286 175 Y C 2.794 178.668 175.900 -0.044 0.000 1.166 175 Y CA 1.843 59.862 58.100 -0.135 0.000 1.203 175 Y CB -0.348 38.048 38.460 -0.107 0.000 0.977 175 Y HN 0.197 nan 8.280 nan 0.000 0.529 176 S N -1.555 114.236 115.700 0.151 0.000 2.453 176 S HA -0.123 4.359 4.470 0.020 0.000 0.231 176 S C 1.927 176.578 174.600 0.084 0.000 1.005 176 S CA 1.098 59.371 58.200 0.121 0.000 0.949 176 S CB -0.180 63.071 63.200 0.086 0.000 0.774 176 S HN 0.274 nan 8.310 nan 0.000 0.510 177 S N 0.977 116.702 115.700 0.041 0.000 2.593 177 S HA 0.258 4.740 4.470 0.020 0.000 0.217 177 S C 0.219 174.874 174.600 0.092 0.000 0.966 177 S CA -0.242 57.979 58.200 0.036 0.000 0.914 177 S CB -0.161 63.028 63.200 -0.019 0.000 0.776 177 S HN 0.228 nan 8.310 nan 0.000 0.523 178 L N 3.669 124.948 121.223 0.093 0.000 2.638 178 L HA 0.166 4.518 4.340 0.020 0.000 0.273 178 L C 0.419 177.463 176.870 0.290 0.000 1.147 178 L CA 0.570 55.525 54.840 0.191 0.000 0.941 178 L CB -0.254 41.802 42.059 -0.006 0.000 1.251 178 L HN 0.114 nan 8.230 nan 0.000 0.479 179 R N 3.043 123.681 120.500 0.229 0.000 2.583 179 R HA 0.214 4.566 4.340 0.020 0.000 0.268 179 R C 1.112 177.464 176.300 0.086 0.000 1.101 179 R CA -0.710 55.351 56.100 -0.065 0.000 1.180 179 R CB 0.517 30.588 30.300 -0.383 0.000 1.128 179 R HN 0.490 nan 8.270 nan 0.000 0.568 180 E N 1.306 121.569 120.200 0.105 0.000 2.106 180 E HA -0.186 4.176 4.350 0.020 0.000 0.192 180 E C 1.188 177.920 176.600 0.221 0.000 0.984 180 E CA 1.336 57.857 56.400 0.202 0.000 0.806 180 E CB -0.042 29.671 29.700 0.021 0.000 0.750 180 E HN 0.530 nan 8.360 nan 0.000 0.458 181 E N -0.015 120.177 120.200 -0.012 0.000 2.515 181 E HA -0.086 4.276 4.350 0.020 0.000 0.201 181 E C 1.432 178.055 176.600 0.039 0.000 1.071 181 E CA 0.436 56.824 56.400 -0.020 0.000 0.880 181 E CB -0.234 29.414 29.700 -0.087 0.000 0.828 181 E HN 0.532 nan 8.360 nan 0.000 0.540 182 H N -1.716 117.423 119.070 0.115 0.000 2.525 182 H HA 0.088 4.656 4.556 0.020 0.000 0.275 182 H C -0.065 175.225 175.328 -0.063 0.000 0.984 182 H CA -0.528 55.496 56.048 -0.039 0.000 1.264 182 H CB 0.248 29.892 29.762 -0.196 0.000 1.432 182 H HN 0.049 nan 8.280 nan 0.000 0.549 183 F N 1.663 121.706 119.950 0.155 0.000 2.459 183 F HA 0.192 4.731 4.527 0.021 0.000 0.346 183 F C 0.716 176.585 175.800 0.115 0.000 1.128 183 F CA -0.700 57.386 58.000 0.143 0.000 1.268 183 F CB 0.583 39.657 39.000 0.124 0.000 1.161 183 F HN -0.169 nan 8.300 nan 0.000 0.583 184 V N -1.593 118.505 119.914 0.307 0.000 3.126 184 V HA 0.742 4.874 4.120 0.020 0.000 0.314 184 V C -0.167 176.062 176.094 0.225 0.000 1.138 184 V CA -1.081 61.345 62.300 0.210 0.000 1.034 184 V CB 1.278 33.250 31.823 0.249 0.000 1.075 184 V HN 0.815 nan 8.190 nan 0.000 0.442 185 T N -0.854 113.799 114.554 0.166 0.000 2.899 185 T HA 0.396 4.758 4.350 0.020 0.000 0.295 185 T C -1.365 173.416 174.700 0.135 0.000 1.033 185 T CA -0.870 61.314 62.100 0.140 0.000 1.084 185 T CB 0.994 69.921 68.868 0.099 0.000 0.979 185 T HN 0.705 nan 8.240 nan 0.000 0.532 186 P HA -0.062 nan 4.420 nan 0.000 0.218 186 P C 1.093 178.384 177.300 -0.015 0.000 1.149 186 P CA 1.025 64.152 63.100 0.045 0.000 0.817 186 P CB 0.148 31.875 31.700 0.044 0.000 0.785 187 E N -0.798 119.407 120.200 0.007 0.000 2.085 187 E HA -0.216 4.146 4.350 0.020 0.000 0.194 187 E C 2.115 178.684 176.600 -0.052 0.000 0.994 187 E CA 1.156 57.544 56.400 -0.020 0.000 0.801 187 E CB -1.268 28.439 29.700 0.012 0.000 0.743 187 E HN 0.319 nan 8.360 nan 0.000 0.453 188 Y N 0.903 121.135 120.300 -0.113 0.000 2.097 188 Y HA -0.254 4.308 4.550 0.020 0.000 0.282 188 Y C 2.214 177.911 175.900 -0.338 0.000 1.152 188 Y CA 1.808 59.812 58.100 -0.160 0.000 1.136 188 Y CB -0.682 37.721 38.460 -0.096 0.000 0.975 188 Y HN 0.027 nan 8.280 nan 0.000 0.498 189 A N 0.488 122.994 122.820 -0.524 0.000 1.940 189 A HA -0.182 4.150 4.320 0.020 0.000 0.219 189 A C 2.100 179.179 177.584 -0.841 0.000 1.176 189 A CA 1.866 53.283 52.037 -1.032 0.000 0.631 189 A CB -0.631 18.037 19.000 -0.553 0.000 0.814 189 A HN 0.605 nan 8.150 nan 0.000 0.446 190 E N -0.405 119.529 120.200 -0.444 0.000 2.077 190 E HA -0.211 4.151 4.350 0.020 0.000 0.193 190 E C 1.976 178.381 176.600 -0.324 0.000 0.989 190 E CA 1.495 57.711 56.400 -0.307 0.000 0.800 190 E CB -0.279 29.320 29.700 -0.168 0.000 0.746 190 E HN 0.744 nan 8.360 nan 0.000 0.452 191 E N 1.539 121.531 120.200 -0.347 0.000 2.058 191 E HA -0.178 4.184 4.350 0.020 0.000 0.194 191 E C 1.873 178.255 176.600 -0.362 0.000 0.997 191 E CA 1.389 57.609 56.400 -0.301 0.000 0.801 191 E CB 0.032 29.577 29.700 -0.258 0.000 0.746 191 E HN -0.018 nan 8.360 nan 0.000 0.450 192 K N 0.279 120.325 120.400 -0.590 0.000 2.044 192 K HA -0.147 4.185 4.320 0.020 0.000 0.210 192 K C 2.359 178.756 176.600 -0.338 0.000 1.049 192 K CA 1.569 57.543 56.287 -0.521 0.000 0.927 192 K CB -0.583 31.411 32.500 -0.844 0.000 0.713 192 K HN 0.336 nan 8.250 nan 0.000 0.443 193 I N 1.500 121.817 120.570 -0.422 0.000 2.226 193 I HA -0.260 3.922 4.170 0.020 0.000 0.245 193 I C 2.477 178.520 176.117 -0.123 0.000 1.100 193 I CA 1.065 62.249 61.300 -0.193 0.000 1.374 193 I CB -0.299 37.598 38.000 -0.172 0.000 1.057 193 I HN 0.177 nan 8.210 nan 0.000 0.413 194 Q N 0.710 120.422 119.800 -0.147 0.000 2.170 194 Q HA -0.164 4.188 4.340 0.020 0.000 0.203 194 Q C 2.271 178.220 176.000 -0.084 0.000 0.976 194 Q CA 1.385 57.128 55.803 -0.100 0.000 0.858 194 Q CB -0.325 28.354 28.738 -0.099 0.000 0.907 194 Q HN 0.535 nan 8.270 nan 0.000 0.433 195 R N 0.035 120.475 120.500 -0.100 0.000 2.073 195 R HA -0.046 4.306 4.340 0.020 0.000 0.234 195 R C 2.465 178.728 176.300 -0.062 0.000 1.134 195 R CA 1.125 57.180 56.100 -0.075 0.000 0.952 195 R CB -0.388 29.865 30.300 -0.079 0.000 0.850 195 R HN 0.225 nan 8.270 nan 0.000 0.433 196 I N 0.799 121.336 120.570 -0.056 0.000 2.127 196 I HA -0.313 3.869 4.170 0.020 0.000 0.241 196 I C 2.295 178.380 176.117 -0.052 0.000 1.075 196 I CA 1.482 62.752 61.300 -0.051 0.000 1.334 196 I CB -0.357 37.640 38.000 -0.005 0.000 1.040 196 I HN 0.124 nan 8.210 nan 0.000 0.405 197 I N 0.728 121.274 120.570 -0.039 0.000 2.194 197 I HA -0.328 3.854 4.170 0.020 0.000 0.246 197 I C 2.556 178.653 176.117 -0.034 0.000 1.093 197 I CA 1.852 63.134 61.300 -0.029 0.000 1.355 197 I CB -0.499 37.486 38.000 -0.024 0.000 1.046 197 I HN 0.345 nan 8.210 nan 0.000 0.413 198 S N 0.495 116.170 115.700 -0.041 0.000 2.595 198 S HA 0.079 4.561 4.470 0.020 0.000 0.235 198 S C 1.585 176.157 174.600 -0.047 0.000 0.974 198 S CA 0.594 58.771 58.200 -0.039 0.000 0.942 198 S CB -0.210 62.966 63.200 -0.039 0.000 0.766 198 S HN 0.710 nan 8.310 nan 0.000 0.536 199 G N 0.476 109.237 108.800 -0.064 0.000 2.176 199 G HA2 -0.218 3.754 3.960 0.020 0.000 0.232 199 G HA3 -0.218 3.754 3.960 0.020 0.000 0.232 199 G C -0.226 174.602 174.900 -0.120 0.000 0.986 199 G CA 0.023 45.068 45.100 -0.091 0.000 0.643 199 G HN 0.610 nan 8.290 nan 0.000 0.522 200 E N 1.212 121.353 120.200 -0.097 0.000 1.892 200 E HA 0.355 4.717 4.350 0.020 0.000 0.271 200 E C 1.836 178.369 176.600 -0.112 0.000 1.146 200 E CA 0.104 56.453 56.400 -0.086 0.000 1.096 200 E CB 0.689 30.359 29.700 -0.049 0.000 1.155 200 E HN 0.645 nan 8.360 nan 0.000 0.458 201 V N 0.235 120.025 119.914 -0.206 0.000 2.913 201 V HA -0.232 3.900 4.120 0.020 0.000 0.260 201 V C 1.964 177.978 176.094 -0.134 0.000 1.098 201 V CA 1.390 63.497 62.300 -0.322 0.000 1.121 201 V CB -0.403 30.936 31.823 -0.807 0.000 0.714 201 V HN 0.522 nan 8.190 nan 0.000 0.487 202 E N 0.788 121.006 120.200 0.031 0.000 2.204 202 E HA -0.249 4.113 4.350 0.020 0.000 0.195 202 E C 1.654 178.357 176.600 0.173 0.000 0.990 202 E CA 1.513 58.022 56.400 0.181 0.000 0.821 202 E CB -0.509 29.261 29.700 0.116 0.000 0.750 202 E HN 0.702 nan 8.360 nan 0.000 0.477 203 E N 0.942 121.192 120.200 0.083 0.000 2.478 203 E HA 0.056 4.418 4.350 0.020 0.000 0.198 203 E C 0.865 177.567 176.600 0.171 0.000 1.046 203 E CA 0.083 56.548 56.400 0.108 0.000 0.870 203 E CB -0.128 29.598 29.700 0.042 0.000 0.818 203 E HN 0.419 nan 8.360 nan 0.000 0.527 204 I N 2.667 123.279 120.570 0.070 0.000 2.648 204 I HA -0.083 4.099 4.170 0.020 0.000 0.284 204 I C 0.821 177.041 176.117 0.172 0.000 1.153 204 I CA 0.579 61.892 61.300 0.023 0.000 1.426 204 I CB 0.269 38.022 38.000 -0.411 0.000 1.381 204 I HN 0.011 nan 8.210 nan 0.000 0.571 205 E N 5.240 125.466 120.200 0.045 0.000 2.430 205 E HA 0.530 4.892 4.350 0.020 0.000 0.279 205 E C -1.348 175.030 176.600 -0.371 0.000 1.003 205 E CA -1.131 55.264 56.400 -0.009 0.000 0.801 205 E CB 2.084 31.864 29.700 0.133 0.000 1.313 205 E HN 0.410 nan 8.360 nan 0.000 0.459 206 N N 1.312 119.838 118.700 -0.290 0.000 2.752 206 N HA 0.046 4.798 4.740 0.020 0.000 0.268 206 N C -0.735 174.591 175.510 -0.305 0.000 1.190 206 N CA -0.399 52.418 53.050 -0.389 0.000 0.897 206 N CB 1.934 40.258 38.487 -0.271 0.000 1.515 206 N HN 0.405 nan 8.380 nan 0.000 0.567 207 V N 4.510 124.213 119.914 -0.352 0.000 2.490 207 V HA -0.097 4.035 4.120 0.020 0.000 0.250 207 V C 1.985 177.823 176.094 -0.426 0.000 1.061 207 V CA 1.635 63.715 62.300 -0.367 0.000 1.064 207 V CB -0.355 31.241 31.823 -0.379 0.000 0.670 207 V HN 0.664 nan 8.190 nan 0.000 0.461 208 L N 0.025 120.997 121.223 -0.419 0.000 2.046 208 L HA -0.069 4.283 4.340 0.020 0.000 0.208 208 L C 2.668 179.371 176.870 -0.278 0.000 1.077 208 L CA 1.718 56.312 54.840 -0.410 0.000 0.747 208 L CB -1.343 40.447 42.059 -0.448 0.000 0.896 208 L HN 0.464 nan 8.230 nan 0.000 0.432 209 G N -0.098 108.567 108.800 -0.224 0.000 2.440 209 G HA2 -0.279 3.693 3.960 0.020 0.000 0.218 209 G HA3 -0.279 3.693 3.960 0.020 0.000 0.218 209 G C 1.114 175.891 174.900 -0.205 0.000 1.154 209 G CA 1.026 46.029 45.100 -0.163 0.000 0.767 209 G HN 0.312 nan 8.290 nan 0.000 0.552 210 D N 0.644 120.897 120.400 -0.245 0.000 2.123 210 D HA -0.092 4.560 4.640 0.020 0.000 0.196 210 D C 2.503 178.662 176.300 -0.235 0.000 0.992 210 D CA 0.655 54.502 54.000 -0.255 0.000 0.833 210 D CB -0.237 40.415 40.800 -0.246 0.000 0.954 210 D HN 0.403 nan 8.370 nan 0.000 0.455 211 I N 0.980 121.390 120.570 -0.266 0.000 2.252 211 I HA -0.195 3.987 4.170 0.020 0.000 0.245 211 I C 2.456 178.474 176.117 -0.164 0.000 1.102 211 I CA 0.908 62.073 61.300 -0.225 0.000 1.385 211 I CB -0.186 37.649 38.000 -0.276 0.000 1.064 211 I HN -0.086 nan 8.210 nan 0.000 0.414 212 A N 0.845 123.592 122.820 -0.123 0.000 1.933 212 A HA -0.215 4.117 4.320 0.020 0.000 0.218 212 A C 2.376 179.972 177.584 0.020 0.000 1.175 212 A CA 1.541 53.585 52.037 0.013 0.000 0.628 212 A CB -0.591 18.450 19.000 0.067 0.000 0.814 212 A HN 0.313 nan 8.150 nan 0.000 0.444 213 R N -0.092 120.362 120.500 -0.076 0.000 2.120 213 R HA -0.133 4.219 4.340 0.020 0.000 0.234 213 R C 1.981 178.225 176.300 -0.093 0.000 1.123 213 R CA 1.551 57.591 56.100 -0.100 0.000 0.975 213 R CB -0.222 29.941 30.300 -0.229 0.000 0.866 213 R HN 0.762 nan 8.270 nan 0.000 0.446 214 E N 0.418 120.547 120.200 -0.118 0.000 2.112 214 E HA -0.103 4.259 4.350 0.020 0.000 0.190 214 E C 2.034 178.550 176.600 -0.140 0.000 0.979 214 E CA 0.730 57.064 56.400 -0.111 0.000 0.814 214 E CB -0.042 29.595 29.700 -0.105 0.000 0.762 214 E HN 0.306 nan 8.360 nan 0.000 0.460 215 L N -0.007 121.083 121.223 -0.221 0.000 2.044 215 L HA -0.058 4.294 4.340 0.020 0.000 0.205 215 L C 0.492 177.067 176.870 -0.492 0.000 1.075 215 L CA 0.816 55.401 54.840 -0.425 0.000 0.747 215 L CB -0.105 41.558 42.059 -0.659 0.000 0.903 215 L HN 0.091 nan 8.230 nan 0.000 0.435 216 Y N -0.888 119.390 120.300 -0.037 0.000 2.478 216 Y HA 0.285 4.847 4.550 0.020 0.000 0.329 216 Y C -1.705 174.180 175.900 -0.025 0.000 0.967 216 Y CA -2.682 55.404 58.100 -0.024 0.000 1.255 216 Y CB 0.327 38.774 38.460 -0.022 0.000 1.103 216 Y HN -0.129 nan 8.280 nan 0.000 0.497 217 P HA -0.250 nan 4.420 nan 0.000 0.215 217 P C 1.311 178.660 177.300 0.081 0.000 1.157 217 P CA 2.097 65.236 63.100 0.064 0.000 0.874 217 P CB 0.319 32.052 31.700 0.055 0.000 0.790 218 E N -0.161 120.103 120.200 0.106 0.000 2.164 218 E HA -0.234 4.128 4.350 0.020 0.000 0.206 218 E C 1.952 178.567 176.600 0.025 0.000 1.032 218 E CA 1.432 57.894 56.400 0.103 0.000 0.832 218 E CB -1.401 28.365 29.700 0.111 0.000 0.742 218 E HN 0.297 nan 8.360 nan 0.000 0.460 219 I N 1.215 121.802 120.570 0.028 0.000 2.353 219 I HA -0.180 4.002 4.170 0.020 0.000 0.248 219 I C 2.424 178.534 176.117 -0.011 0.000 1.119 219 I CA 1.075 62.359 61.300 -0.026 0.000 1.417 219 I CB -0.341 37.670 38.000 0.018 0.000 1.078 219 I HN 0.106 nan 8.210 nan 0.000 0.421 220 N N 1.228 119.935 118.700 0.013 0.000 2.142 220 N HA -0.191 4.561 4.740 0.020 0.000 0.186 220 N C 1.705 177.268 175.510 0.088 0.000 1.023 220 N CA 1.439 54.502 53.050 0.023 0.000 0.852 220 N CB 0.013 38.494 38.487 -0.010 0.000 0.998 220 N HN 0.259 nan 8.380 nan 0.000 0.424 221 E N -0.519 119.727 120.200 0.076 0.000 2.086 221 E HA -0.189 4.173 4.350 0.020 0.000 0.200 221 E C 1.917 178.553 176.600 0.060 0.000 1.012 221 E CA 1.589 58.063 56.400 0.123 0.000 0.812 221 E CB -0.118 29.691 29.700 0.182 0.000 0.743 221 E HN 0.158 nan 8.360 nan 0.000 0.453 222 V N 0.469 120.258 119.914 -0.209 0.000 2.295 222 V HA -0.285 3.847 4.120 0.020 0.000 0.246 222 V C 2.024 178.061 176.094 -0.095 0.000 1.049 222 V CA 2.033 64.043 62.300 -0.483 0.000 1.024 222 V CB -0.629 30.767 31.823 -0.711 0.000 0.648 222 V HN 0.327 nan 8.190 nan 0.000 0.447 223 Y N 1.038 121.259 120.300 -0.131 0.000 2.145 223 Y HA -0.228 4.336 4.550 0.022 0.000 0.286 223 Y C 2.806 178.685 175.900 -0.035 0.000 1.145 223 Y CA 1.714 59.760 58.100 -0.090 0.000 1.148 223 Y CB -0.086 38.318 38.460 -0.092 0.000 0.981 223 Y HN 0.026 nan 8.280 nan 0.000 0.507 224 R N -0.287 120.355 120.500 0.237 0.000 2.073 224 R HA -0.201 4.151 4.340 0.020 0.000 0.234 224 R C 2.209 178.604 176.300 0.158 0.000 1.134 224 R CA 1.609 57.816 56.100 0.178 0.000 0.952 224 R CB -1.692 28.716 30.300 0.181 0.000 0.850 224 R HN 0.454 nan 8.270 nan 0.000 0.433 225 F N 1.284 121.274 119.950 0.066 0.000 2.126 225 F HA -0.215 4.322 4.527 0.017 0.000 0.299 225 F C 2.244 178.109 175.800 0.108 0.000 1.096 225 F CA 1.228 59.307 58.000 0.132 0.000 1.255 225 F CB -0.277 38.865 39.000 0.237 0.000 0.997 225 F HN -0.260 nan 8.300 nan 0.000 0.479 226 V N 0.119 120.032 119.914 -0.002 0.000 2.332 226 V HA -0.311 3.821 4.120 0.020 0.000 0.248 226 V C 2.297 178.216 176.094 -0.293 0.000 1.055 226 V CA 2.253 64.412 62.300 -0.235 0.000 1.038 226 V CB -0.739 30.911 31.823 -0.288 0.000 0.651 226 V HN 0.346 nan 8.190 nan 0.000 0.450 227 E N -0.724 119.316 120.200 -0.268 0.000 2.058 227 E HA -0.283 4.079 4.350 0.020 0.000 0.194 227 E C 2.128 178.613 176.600 -0.192 0.000 0.997 227 E CA 1.869 58.128 56.400 -0.234 0.000 0.801 227 E CB -0.319 29.279 29.700 -0.169 0.000 0.746 227 E HN 0.788 nan 8.360 nan 0.000 0.450 228 Y N 1.207 121.353 120.300 -0.258 0.000 2.241 228 Y HA -0.201 4.360 4.550 0.019 0.000 0.286 228 Y C 1.743 177.434 175.900 -0.347 0.000 1.166 228 Y CA 1.300 59.236 58.100 -0.272 0.000 1.203 228 Y CB -0.150 38.149 38.460 -0.268 0.000 0.977 228 Y HN -0.028 nan 8.280 nan 0.000 0.529 229 L N 0.019 120.905 121.223 -0.561 0.000 2.552 229 L HA 0.108 4.460 4.340 0.020 0.000 0.227 229 L C 1.737 178.261 176.870 -0.576 0.000 1.146 229 L CA 0.843 55.338 54.840 -0.576 0.000 0.858 229 L CB -0.645 41.233 42.059 -0.301 0.000 0.969 229 L HN 0.561 nan 8.230 nan 0.000 0.451 230 G N -0.622 107.857 108.800 -0.535 0.000 2.130 230 G HA2 -0.261 3.711 3.960 0.020 0.000 0.216 230 G HA3 -0.261 3.711 3.960 0.020 0.000 0.216 230 G C -0.120 174.343 174.900 -0.729 0.000 0.999 230 G CA -0.512 44.236 45.100 -0.586 0.000 0.686 230 G HN 0.162 nan 8.290 nan 0.000 0.515 231 F N -0.364 119.366 119.950 -0.368 0.000 2.538 231 F HA 0.690 5.226 4.527 0.015 0.000 0.325 231 F C 0.485 176.078 175.800 -0.346 0.000 1.066 231 F CA -1.381 56.422 58.000 -0.330 0.000 0.946 231 F CB 1.760 40.434 39.000 -0.544 0.000 1.199 231 F HN -0.038 nan 8.300 nan 0.000 0.473 232 K N 4.934 125.292 120.400 -0.070 0.000 2.310 232 K HA 0.301 4.633 4.320 0.020 0.000 0.290 232 K C -2.670 173.561 176.600 -0.615 0.000 1.077 232 K CA -1.761 54.324 56.287 -0.337 0.000 0.922 232 K CB 0.392 32.739 32.500 -0.254 0.000 1.057 232 K HN 0.137 nan 8.250 nan 0.000 0.479 233 P HA 0.288 nan 4.420 nan 0.000 0.276 233 P C -1.023 175.612 177.300 -1.109 0.000 1.244 233 P CA -0.271 62.329 63.100 -0.835 0.000 0.801 233 P CB 0.608 31.719 31.700 -0.982 0.000 1.006 234 F N -1.341 118.381 119.950 -0.380 0.000 2.645 234 F HA 0.428 4.966 4.527 0.019 0.000 0.310 234 F C -0.415 175.126 175.800 -0.432 0.000 1.102 234 F CA -0.950 56.791 58.000 -0.432 0.000 0.952 234 F CB 1.588 40.096 39.000 -0.819 0.000 1.326 234 F HN -0.064 nan 8.300 nan 0.000 0.456 235 V N 0.946 120.877 119.914 0.028 0.000 2.604 235 V HA 0.609 4.742 4.120 0.020 0.000 0.305 235 V C -0.387 175.828 176.094 0.201 0.000 1.043 235 V CA -0.771 61.584 62.300 0.091 0.000 0.888 235 V CB 1.752 33.600 31.823 0.041 0.000 0.995 235 V HN 0.780 nan 8.190 nan 0.000 0.429 236 S N 2.987 118.841 115.700 0.258 0.000 2.617 236 S HA 0.724 5.206 4.470 0.020 0.000 0.283 236 S C 0.816 175.459 174.600 0.072 0.000 1.189 236 S CA 0.581 58.898 58.200 0.195 0.000 1.036 236 S CB 1.118 64.411 63.200 0.156 0.000 1.014 236 S HN 1.894 nan 8.310 nan 0.000 0.522 237 G N 2.974 111.793 108.800 0.032 0.000 2.652 237 G HA2 -0.296 3.676 3.960 0.020 0.000 0.318 237 G HA3 -0.296 3.676 3.960 0.020 0.000 0.318 237 G C 0.530 175.410 174.900 -0.033 0.000 1.295 237 G CA 0.640 45.750 45.100 0.018 0.000 0.999 237 G HN 1.846 nan 8.290 nan 0.000 0.548 238 S N 0.791 116.481 115.700 -0.016 0.000 2.526 238 S HA 0.574 5.056 4.470 0.020 0.000 0.247 238 S C 1.050 175.643 174.600 -0.011 0.000 1.076 238 S CA 0.752 58.917 58.200 -0.059 0.000 1.105 238 S CB -0.100 63.066 63.200 -0.056 0.000 0.793 238 S HN 2.710 nan 8.310 nan 0.000 0.458 239 G N 0.779 109.578 108.800 -0.002 0.000 2.746 239 G HA2 -0.153 3.819 3.960 0.020 0.000 0.685 239 G HA3 -0.153 3.819 3.960 0.020 0.000 0.685 239 G C 0.291 175.184 174.900 -0.011 0.000 1.350 239 G CA -0.336 44.763 45.100 -0.001 0.000 0.837 239 G HN 0.348 nan 8.290 nan 0.000 0.564 240 S N -0.479 115.199 115.700 -0.036 0.000 2.503 240 S HA 0.195 4.677 4.470 0.020 0.000 0.217 240 S C 1.427 176.009 174.600 -0.030 0.000 0.999 240 S CA 1.191 59.352 58.200 -0.065 0.000 0.914 240 S CB 0.127 63.263 63.200 -0.107 0.000 0.782 240 S HN 0.943 nan 8.310 nan 0.000 0.520 241 T N 2.755 117.317 114.554 0.015 0.000 2.888 241 T HA 0.256 4.618 4.350 0.020 0.000 0.301 241 T C -0.139 174.610 174.700 0.082 0.000 1.001 241 T CA 0.129 62.253 62.100 0.041 0.000 1.147 241 T CB 0.898 69.812 68.868 0.077 0.000 0.931 241 T HN -0.103 nan 8.240 nan 0.000 0.541 242 V N 5.306 125.244 119.914 0.040 0.000 2.472 242 V HA 0.542 4.674 4.120 0.020 0.000 0.290 242 V C -0.477 175.674 176.094 0.095 0.000 1.037 242 V CA -0.759 61.565 62.300 0.040 0.000 0.908 242 V CB 0.580 32.392 31.823 -0.018 0.000 0.985 242 V HN 0.871 nan 8.190 nan 0.000 0.454 243 Y N 3.729 124.037 120.300 0.013 0.000 2.605 243 Y HA 0.920 5.481 4.550 0.018 0.000 0.343 243 Y C -0.939 174.978 175.900 0.028 0.000 1.036 243 Y CA -1.949 56.092 58.100 -0.098 0.000 1.065 243 Y CB 1.785 40.115 38.460 -0.217 0.000 1.288 243 Y HN 0.561 nan 8.280 nan 0.000 0.481 244 F N -1.193 118.686 119.950 -0.117 0.000 2.645 244 F HA 0.680 5.216 4.527 0.015 0.000 0.310 244 F C -2.010 173.663 175.800 -0.212 0.000 1.102 244 F CA -2.197 55.725 58.000 -0.130 0.000 0.952 244 F CB 1.137 40.011 39.000 -0.210 0.000 1.326 244 F HN 0.331 nan 8.300 nan 0.000 0.456 245 F N 2.086 122.228 119.950 0.321 0.000 2.541 245 F HA 0.678 5.217 4.527 0.019 0.000 0.351 245 F C 0.721 176.635 175.800 0.190 0.000 1.209 245 F CA -0.039 58.074 58.000 0.188 0.000 1.277 245 F CB 0.422 39.564 39.000 0.238 0.000 1.632 245 F HN 0.942 nan 8.300 nan 0.000 0.619 246 G N 0.001 108.816 108.800 0.025 0.000 2.349 246 G HA2 0.468 4.440 3.960 0.020 0.000 0.294 246 G HA3 0.468 4.440 3.960 0.020 0.000 0.294 246 G C -0.896 173.911 174.900 -0.155 0.000 1.380 246 G CA -0.429 44.709 45.100 0.064 0.000 0.811 246 G HN 0.576 nan 8.290 nan 0.000 0.519 247 G N -0.968 107.841 108.800 0.016 0.000 2.504 247 G HA2 0.699 4.671 3.960 0.020 0.000 0.288 247 G HA3 0.699 4.671 3.960 0.020 0.000 0.288 247 G C 0.374 175.317 174.900 0.070 0.000 1.182 247 G CA 0.537 45.633 45.100 -0.007 0.000 0.894 247 G HN 1.586 nan 8.290 nan 0.000 0.521 248 A N 0.637 123.484 122.820 0.044 0.000 2.409 248 A HA 0.566 4.898 4.320 0.020 0.000 0.267 248 A C 0.931 178.600 177.584 0.141 0.000 1.127 248 A CA 0.134 52.249 52.037 0.131 0.000 0.795 248 A CB 0.046 19.088 19.000 0.069 0.000 1.061 248 A HN 1.476 nan 8.150 nan 0.000 0.502 249 S N 1.974 117.785 115.700 0.185 0.000 2.672 249 S HA 0.322 4.804 4.470 0.020 0.000 0.276 249 S C 0.661 175.346 174.600 0.141 0.000 1.207 249 S CA -0.446 57.849 58.200 0.159 0.000 1.002 249 S CB 0.906 64.210 63.200 0.174 0.000 0.998 249 S HN 0.630 nan 8.310 nan 0.000 0.542 250 E N 1.120 121.386 120.200 0.111 0.000 2.085 250 E HA -0.198 4.164 4.350 0.020 0.000 0.194 250 E C 1.810 178.485 176.600 0.124 0.000 0.994 250 E CA 1.624 58.083 56.400 0.098 0.000 0.801 250 E CB -0.524 29.220 29.700 0.073 0.000 0.743 250 E HN 0.931 nan 8.360 nan 0.000 0.453 251 E N 0.253 120.542 120.200 0.149 0.000 2.097 251 E HA -0.217 4.145 4.350 0.020 0.000 0.196 251 E C 2.171 178.956 176.600 0.308 0.000 1.000 251 E CA 1.061 57.585 56.400 0.207 0.000 0.804 251 E CB -0.089 29.736 29.700 0.210 0.000 0.740 251 E HN 0.107 nan 8.360 nan 0.000 0.454 252 L N 1.364 122.787 121.223 0.333 0.000 2.027 252 L HA -0.149 4.203 4.340 0.020 0.000 0.206 252 L C 2.017 179.047 176.870 0.266 0.000 1.074 252 L CA 1.879 56.984 54.840 0.441 0.000 0.745 252 L CB -0.322 41.973 42.059 0.394 0.000 0.898 252 L HN -0.039 nan 8.230 nan 0.000 0.433 253 K N -0.297 120.211 120.400 0.181 0.000 2.103 253 K HA -0.249 4.083 4.320 0.020 0.000 0.207 253 K C 2.187 178.820 176.600 0.054 0.000 1.048 253 K CA 1.826 58.179 56.287 0.109 0.000 0.930 253 K CB -0.233 32.317 32.500 0.083 0.000 0.716 253 K HN 0.376 nan 8.250 nan 0.000 0.444 254 K N 1.023 121.454 120.400 0.052 0.000 2.007 254 K HA -0.085 4.247 4.320 0.020 0.000 0.206 254 K C 2.191 178.740 176.600 -0.085 0.000 1.047 254 K CA 1.177 57.462 56.287 -0.002 0.000 0.937 254 K CB -0.127 32.387 32.500 0.023 0.000 0.718 254 K HN 0.088 nan 8.250 nan 0.000 0.438 255 A N 1.050 123.808 122.820 -0.104 0.000 1.972 255 A HA -0.097 4.235 4.320 0.020 0.000 0.219 255 A C 2.266 179.516 177.584 -0.556 0.000 1.169 255 A CA 1.822 53.645 52.037 -0.356 0.000 0.635 255 A CB -0.695 17.973 19.000 -0.553 0.000 0.810 255 A HN 0.522 nan 8.150 nan 0.000 0.446 256 A N -0.048 122.597 122.820 -0.292 0.000 1.855 256 A HA -0.140 4.192 4.320 0.020 0.000 0.215 256 A C 2.095 179.524 177.584 -0.257 0.000 1.191 256 A CA 1.763 53.669 52.037 -0.218 0.000 0.613 256 A CB -0.452 18.631 19.000 0.139 0.000 0.829 256 A HN 0.509 nan 8.150 nan 0.000 0.442 257 K N -1.573 118.738 120.400 -0.148 0.000 2.103 257 K HA -0.169 4.163 4.320 0.020 0.000 0.207 257 K C 2.024 178.516 176.600 -0.179 0.000 1.048 257 K CA 1.768 57.984 56.287 -0.119 0.000 0.930 257 K CB -0.228 32.232 32.500 -0.068 0.000 0.716 257 K HN 0.459 nan 8.250 nan 0.000 0.444 258 M N 0.441 119.892 119.600 -0.247 0.000 2.156 258 M HA -0.070 4.422 4.480 0.020 0.000 0.264 258 M C 1.834 177.926 176.300 -0.346 0.000 1.067 258 M CA 1.621 56.766 55.300 -0.258 0.000 1.131 258 M CB 0.095 32.541 32.600 -0.257 0.000 1.368 258 M HN -0.182 nan 8.290 nan 0.000 0.416 259 R N 0.015 120.157 120.500 -0.596 0.000 2.300 259 R HA 0.302 4.654 4.340 0.020 0.000 0.199 259 R C 0.152 176.098 176.300 -0.589 0.000 0.920 259 R CA 0.832 56.490 56.100 -0.738 0.000 1.046 259 R CB -0.068 29.417 30.300 -1.359 0.000 0.984 259 R HN 0.518 nan 8.270 nan 0.000 0.493 260 G N 0.570 109.113 108.800 -0.427 0.000 2.473 260 G HA2 -0.178 3.794 3.960 0.020 0.000 0.289 260 G HA3 -0.178 3.794 3.960 0.020 0.000 0.289 260 G C -1.082 173.848 174.900 0.051 0.000 1.084 260 G CA -0.033 44.979 45.100 -0.145 0.000 1.215 260 G HN 0.085 nan 8.290 nan 0.000 0.527 261 W N 0.805 122.086 121.300 -0.032 0.000 2.656 261 W HA 0.596 5.266 4.660 0.017 0.000 0.327 261 W C 0.333 176.844 176.519 -0.013 0.000 1.041 261 W CA -2.234 55.099 57.345 -0.021 0.000 1.229 261 W CB 1.483 30.929 29.460 -0.024 0.000 1.397 261 W HN 0.354 nan 8.180 nan 0.000 0.479 262 K N 1.590 122.118 120.400 0.213 0.000 2.298 262 K HA 0.469 4.801 4.320 0.020 0.000 0.280 262 K C -0.877 175.774 176.600 0.085 0.000 1.032 262 K CA -0.089 56.265 56.287 0.112 0.000 0.958 262 K CB 0.867 33.416 32.500 0.082 0.000 0.978 262 K HN 0.275 nan 8.250 nan 0.000 0.472 263 V N 4.905 124.842 119.914 0.039 0.000 2.487 263 V HA 0.350 4.482 4.120 0.020 0.000 0.298 263 V C -0.949 175.084 176.094 -0.101 0.000 1.028 263 V CA -0.876 61.427 62.300 0.004 0.000 0.860 263 V CB 1.844 33.706 31.823 0.066 0.000 0.991 263 V HN 0.511 nan 8.190 nan 0.000 0.427 264 V N 4.856 124.647 119.914 -0.204 0.000 2.483 264 V HA 0.489 4.621 4.120 0.020 0.000 0.297 264 V C -0.379 175.532 176.094 -0.305 0.000 1.027 264 V CA -0.736 61.359 62.300 -0.342 0.000 0.855 264 V CB 1.899 33.317 31.823 -0.676 0.000 0.995 264 V HN 0.950 nan 8.190 nan 0.000 0.424 265 E N 5.777 125.834 120.200 -0.239 0.000 2.166 265 E HA 0.787 5.149 4.350 0.020 0.000 0.275 265 E C -1.311 175.174 176.600 -0.191 0.000 0.941 265 E CA -0.659 55.614 56.400 -0.212 0.000 0.784 265 E CB 2.406 32.024 29.700 -0.137 0.000 1.115 265 E HN 0.477 nan 8.360 nan 0.000 0.399 266 L N 1.223 122.328 121.223 -0.196 0.000 2.303 266 L HA 0.622 4.974 4.340 0.020 0.000 0.256 266 L C -0.519 176.287 176.870 -0.107 0.000 1.034 266 L CA -0.969 53.783 54.840 -0.147 0.000 0.832 266 L CB 2.101 44.054 42.059 -0.175 0.000 1.403 266 L HN 0.516 nan 8.230 nan 0.000 0.419 267 E N 0.621 120.786 120.200 -0.059 0.000 2.304 267 E HA 0.620 4.982 4.350 0.020 0.000 0.277 267 E C -1.720 174.879 176.600 -0.002 0.000 0.898 267 E CA -0.448 55.937 56.400 -0.025 0.000 0.764 267 E CB 1.956 31.651 29.700 -0.008 0.000 1.216 267 E HN 0.450 nan 8.360 nan 0.000 0.419 268 L N 0.000 121.232 121.223 0.016 0.000 2.949 268 L HA 0.000 4.352 4.340 0.020 0.000 0.249 268 L CA 0.000 54.859 54.840 0.032 0.000 0.813 268 L CB 0.000 42.087 42.059 0.047 0.000 0.961 268 L HN 0.000 nan 8.230 nan 0.000 0.502