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 1cvb_1_A DATA FIRST_RESID 5 DATA SEQUENCE WGYGKHNGPE HWHKDFPIAK GERQSPVDID THTAKYDPSL KPLSVSYDQA DATA SEQUENCE TSLRILNNGH AFNVEFDDSQ DKAVLKGGPL DGTYRLIQFH FHWGSLDGQG DATA SEQUENCE SEHTVDKKKY AAELHLVHWN TXKYGDFGKA VQQPDGLAVL GIFLKVGSAK DATA SEQUENCE PGLQKVVDVL DSIKTKGKSA DFTNFDPRGL LPESLDYWTY PGSLVTPPLL DATA SEQUENCE ECVTWIVLKE PISVSSEQVL KFRKLNFNGE GEPEELMVDN WRPAQPLKNR DATA SEQUENCE QIKASF 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.454 176.519 -0.108 0.000 1.175 5 W CA 0.000 57.319 57.345 -0.044 0.000 1.226 5 W CB 0.000 29.296 29.460 -0.273 0.000 1.126 6 G N 1.459 110.364 108.800 0.176 0.000 2.510 6 G HA2 0.481 4.429 3.960 -0.019 0.000 0.277 6 G HA3 0.481 4.429 3.960 -0.019 0.000 0.277 6 G C -2.026 172.772 174.900 -0.169 0.000 1.223 6 G CA -0.409 44.553 45.100 -0.229 0.000 0.887 6 G HN 0.483 nan 8.290 nan 0.000 0.485 7 Y N 0.789 121.029 120.300 -0.101 0.000 2.682 7 Y HA 0.471 5.002 4.550 -0.032 0.000 0.251 7 Y C 1.550 177.358 175.900 -0.154 0.000 1.172 7 Y CA -0.234 57.812 58.100 -0.089 0.000 1.186 7 Y CB 0.914 39.322 38.460 -0.088 0.000 1.216 7 Y HN 0.669 nan 8.280 nan 0.000 0.540 8 G N 0.174 108.941 108.800 -0.054 0.000 2.621 8 G HA2 0.116 4.065 3.960 -0.019 0.000 0.271 8 G HA3 0.116 4.065 3.960 -0.019 0.000 0.271 8 G C 0.866 175.729 174.900 -0.062 0.000 1.236 8 G CA -0.282 44.790 45.100 -0.047 0.000 0.958 8 G HN 0.072 nan 8.290 nan 0.000 0.512 9 K N -1.018 119.325 120.400 -0.095 0.000 2.148 9 K HA -0.047 4.262 4.320 -0.019 0.000 0.204 9 K C 1.952 178.330 176.600 -0.370 0.000 1.050 9 K CA 1.592 57.740 56.287 -0.232 0.000 0.942 9 K CB -0.334 31.975 32.500 -0.319 0.000 0.724 9 K HN 0.653 nan 8.250 nan 0.000 0.446 10 H N -1.315 117.708 119.070 -0.078 0.000 2.595 10 H HA 0.158 4.701 4.556 -0.022 0.000 0.265 10 H C 0.431 175.445 175.328 -0.524 0.000 0.953 10 H CA 0.858 56.750 56.048 -0.259 0.000 1.197 10 H CB 0.312 29.974 29.762 -0.166 0.000 1.438 10 H HN 0.334 nan 8.280 nan 0.000 0.531 11 N N -0.276 118.327 118.700 -0.162 0.000 2.160 11 N HA 0.089 4.818 4.740 -0.019 0.000 0.226 11 N C 0.828 176.428 175.510 0.149 0.000 1.256 11 N CA 0.246 53.271 53.050 -0.042 0.000 0.890 11 N CB -0.089 38.404 38.487 0.009 0.000 1.116 11 N HN 0.138 nan 8.380 nan 0.000 0.517 12 G N 1.630 110.455 108.800 0.042 0.000 2.750 12 G HA2 0.174 4.122 3.960 -0.019 0.000 0.250 12 G HA3 0.174 4.122 3.960 -0.019 0.000 0.250 12 G C -1.395 173.189 174.900 -0.526 0.000 1.230 12 G CA -0.723 44.307 45.100 -0.116 0.000 0.883 12 G HN -0.011 nan 8.290 nan 0.000 0.573 13 P HA -0.157 nan 4.420 nan 0.000 0.217 13 P C 1.745 178.584 177.300 -0.770 0.000 1.148 13 P CA 1.581 63.692 63.100 -1.649 0.000 0.834 13 P CB 0.134 31.140 31.700 -1.158 0.000 0.783 14 E N -1.361 118.598 120.200 -0.401 0.000 2.472 14 E HA -0.205 4.134 4.350 -0.019 0.000 0.200 14 E C 1.166 177.678 176.600 -0.146 0.000 1.046 14 E CA 1.293 57.552 56.400 -0.235 0.000 0.871 14 E CB -1.027 28.531 29.700 -0.236 0.000 0.806 14 E HN 0.468 nan 8.360 nan 0.000 0.533 15 H N -1.610 117.438 119.070 -0.037 0.000 2.750 15 H HA 0.067 4.612 4.556 -0.018 0.000 0.263 15 H C 1.032 176.441 175.328 0.135 0.000 0.964 15 H CA 0.057 56.136 56.048 0.052 0.000 1.205 15 H CB 0.035 29.835 29.762 0.064 0.000 1.454 15 H HN 0.169 nan 8.280 nan 0.000 0.503 16 W N 2.085 123.478 121.300 0.154 0.000 2.331 16 W HA -0.174 4.475 4.660 -0.018 0.000 0.291 16 W C 2.394 178.999 176.519 0.143 0.000 1.214 16 W CA 1.483 58.919 57.345 0.153 0.000 1.228 16 W CB -1.339 28.148 29.460 0.044 0.000 1.135 16 W HN 0.585 nan 8.180 nan 0.000 0.537 17 H N -0.748 118.495 119.070 0.288 0.000 2.457 17 H HA -0.077 4.468 4.556 -0.019 0.000 0.297 17 H C 1.855 177.247 175.328 0.108 0.000 1.092 17 H CA 1.916 58.065 56.048 0.168 0.000 1.309 17 H CB -0.696 29.114 29.762 0.081 0.000 1.382 17 H HN 0.051 nan 8.280 nan 0.000 0.535 18 K N -0.015 120.126 120.400 -0.432 0.000 2.148 18 K HA -0.109 4.200 4.320 -0.019 0.000 0.204 18 K C 1.158 177.638 176.600 -0.200 0.000 1.050 18 K CA 1.505 57.603 56.287 -0.314 0.000 0.942 18 K CB 0.181 32.502 32.500 -0.297 0.000 0.724 18 K HN 0.490 nan 8.250 nan 0.000 0.446 19 D N -0.965 119.285 120.400 -0.250 0.000 2.394 19 D HA 0.037 4.666 4.640 -0.019 0.000 0.226 19 D C -0.238 175.529 176.300 -0.889 0.000 0.990 19 D CA 0.718 54.369 54.000 -0.582 0.000 0.902 19 D CB 0.518 40.867 40.800 -0.752 0.000 1.038 19 D HN 0.023 nan 8.370 nan 0.000 0.499 20 F N 0.418 120.351 119.950 -0.028 0.000 2.686 20 F HA 0.311 4.825 4.527 -0.022 0.000 0.365 20 F C -1.922 173.896 175.800 0.031 0.000 1.196 20 F CA -1.953 56.029 58.000 -0.031 0.000 1.198 20 F CB 1.855 40.793 39.000 -0.103 0.000 1.454 20 F HN -0.246 nan 8.300 nan 0.000 0.539 21 P HA -0.190 nan 4.420 nan 0.000 0.218 21 P C 2.030 179.407 177.300 0.128 0.000 1.146 21 P CA 1.274 64.446 63.100 0.120 0.000 0.813 21 P CB 0.453 32.191 31.700 0.063 0.000 0.778 22 I N -0.990 119.657 120.570 0.128 0.000 2.850 22 I HA -0.236 3.922 4.170 -0.019 0.000 0.266 22 I C 1.832 178.016 176.117 0.111 0.000 1.257 22 I CA 0.644 62.004 61.300 0.100 0.000 1.465 22 I CB -0.223 37.827 38.000 0.082 0.000 1.091 22 I HN -0.097 nan 8.210 nan 0.000 0.467 23 A N 1.307 124.221 122.820 0.156 0.000 1.986 23 A HA -0.220 4.089 4.320 -0.019 0.000 0.220 23 A C 1.759 179.411 177.584 0.113 0.000 1.171 23 A CA 1.800 53.939 52.037 0.171 0.000 0.640 23 A CB -0.330 18.834 19.000 0.272 0.000 0.811 23 A HN 0.582 nan 8.150 nan 0.000 0.451 24 K N -0.185 120.269 120.400 0.090 0.000 2.699 24 K HA 0.338 4.646 4.320 -0.019 0.000 0.210 24 K C 0.588 177.213 176.600 0.042 0.000 1.076 24 K CA 0.192 56.505 56.287 0.044 0.000 1.109 24 K CB 0.162 32.664 32.500 0.003 0.000 0.862 24 K HN 0.225 nan 8.250 nan 0.000 0.470 25 G N 1.205 110.039 108.800 0.057 0.000 2.588 25 G HA2 0.021 3.970 3.960 -0.019 0.000 0.278 25 G HA3 0.021 3.970 3.960 -0.019 0.000 0.278 25 G C 0.546 175.478 174.900 0.052 0.000 1.307 25 G CA -0.393 44.739 45.100 0.053 0.000 1.016 25 G HN 0.110 nan 8.290 nan 0.000 0.503 26 E N -0.500 119.732 120.200 0.053 0.000 2.299 26 E HA -0.051 4.287 4.350 -0.019 0.000 0.193 26 E C 1.416 178.064 176.600 0.079 0.000 0.998 26 E CA 0.509 56.943 56.400 0.056 0.000 0.851 26 E CB 0.192 29.921 29.700 0.049 0.000 0.795 26 E HN 0.656 nan 8.360 nan 0.000 0.492 27 R N 0.767 121.325 120.500 0.097 0.000 2.795 27 R HA 0.249 4.577 4.340 -0.019 0.000 0.320 27 R C -0.165 176.239 176.300 0.173 0.000 1.223 27 R CA -0.370 55.816 56.100 0.144 0.000 1.305 27 R CB 0.369 30.754 30.300 0.140 0.000 1.318 27 R HN -0.216 nan 8.270 nan 0.000 0.636 28 Q N 0.974 120.863 119.800 0.148 0.000 2.259 28 Q HA 0.364 4.692 4.340 -0.019 0.000 0.246 28 Q C -0.479 175.628 176.000 0.179 0.000 0.920 28 Q CA -0.133 55.759 55.803 0.149 0.000 0.895 28 Q CB 2.124 30.923 28.738 0.100 0.000 1.220 28 Q HN 0.380 nan 8.270 nan 0.000 0.439 29 S N 2.255 118.063 115.700 0.180 0.000 2.600 29 S HA 0.661 5.120 4.470 -0.019 0.000 0.300 29 S C -2.344 172.253 174.600 -0.004 0.000 1.087 29 S CA -1.153 57.109 58.200 0.104 0.000 0.965 29 S CB 2.045 65.350 63.200 0.176 0.000 1.089 29 S HN 0.457 nan 8.310 nan 0.000 0.496 30 P HA 0.545 nan 4.420 nan 0.000 0.282 30 P C -0.945 176.186 177.300 -0.282 0.000 1.287 30 P CA -0.445 62.350 63.100 -0.508 0.000 0.792 30 P CB 0.665 31.921 31.700 -0.740 0.000 1.163 31 V N -4.297 115.431 119.914 -0.310 0.000 3.206 31 V HA 0.568 4.676 4.120 -0.019 0.000 0.305 31 V C -1.174 174.846 176.094 -0.123 0.000 1.257 31 V CA -1.076 61.106 62.300 -0.197 0.000 1.057 31 V CB 1.525 33.154 31.823 -0.324 0.000 1.075 31 V HN 0.471 nan 8.190 nan 0.000 0.443 32 D N 0.896 121.214 120.400 -0.136 0.000 2.249 32 D HA 0.486 5.115 4.640 -0.019 0.000 0.246 32 D C -0.404 175.788 176.300 -0.181 0.000 1.114 32 D CA -0.242 53.687 54.000 -0.119 0.000 0.854 32 D CB 1.054 41.793 40.800 -0.102 0.000 1.132 32 D HN 0.678 nan 8.370 nan 0.000 0.461 33 I N 3.538 123.975 120.570 -0.221 0.000 2.291 33 I HA 0.122 4.281 4.170 -0.019 0.000 0.290 33 I C 0.006 175.911 176.117 -0.352 0.000 1.050 33 I CA -0.575 60.494 61.300 -0.385 0.000 1.245 33 I CB 0.906 38.516 38.000 -0.649 0.000 1.405 33 I HN 0.393 nan 8.210 nan 0.000 0.478 34 D N 5.394 125.643 120.400 -0.252 0.000 2.365 34 D HA 0.010 4.639 4.640 -0.019 0.000 0.237 34 D C 1.440 177.631 176.300 -0.181 0.000 1.190 34 D CA -0.219 53.692 54.000 -0.150 0.000 0.867 34 D CB 1.270 42.030 40.800 -0.067 0.000 1.050 34 D HN 0.657 nan 8.370 nan 0.000 0.491 35 T N 1.363 115.782 114.554 -0.226 0.000 2.977 35 T HA -0.168 4.170 4.350 -0.019 0.000 0.271 35 T C 1.179 175.736 174.700 -0.239 0.000 1.105 35 T CA 1.195 63.170 62.100 -0.208 0.000 1.116 35 T CB -0.362 68.411 68.868 -0.158 0.000 0.878 35 T HN 0.494 nan 8.240 nan 0.000 0.509 36 H N -0.173 118.906 119.070 0.015 0.000 2.547 36 H HA 0.267 4.812 4.556 -0.019 0.000 0.272 36 H C 2.258 177.591 175.328 0.008 0.000 0.971 36 H CA 1.159 57.219 56.048 0.019 0.000 1.245 36 H CB 0.200 29.967 29.762 0.009 0.000 1.440 36 H HN 0.323 nan 8.280 nan 0.000 0.540 37 T N -0.004 114.596 114.554 0.076 0.000 3.044 37 T HA 0.253 4.592 4.350 -0.019 0.000 0.255 37 T C 1.152 175.861 174.700 0.016 0.000 1.073 37 T CA 0.383 62.505 62.100 0.036 0.000 1.125 37 T CB -0.116 68.760 68.868 0.013 0.000 0.908 37 T HN 0.385 nan 8.240 nan 0.000 0.480 38 A N 2.240 125.059 122.820 -0.000 0.000 2.540 38 A HA 0.276 4.585 4.320 -0.019 0.000 0.239 38 A C 0.477 178.087 177.584 0.042 0.000 1.061 38 A CA 0.216 52.269 52.037 0.025 0.000 0.758 38 A CB 0.160 19.200 19.000 0.067 0.000 0.991 38 A HN 0.025 nan 8.150 nan 0.000 0.502 39 K N 2.211 122.636 120.400 0.042 0.000 2.253 39 K HA 0.169 4.478 4.320 -0.019 0.000 0.277 39 K C -1.138 175.468 176.600 0.010 0.000 1.053 39 K CA -0.391 55.916 56.287 0.033 0.000 0.892 39 K CB 0.737 33.249 32.500 0.021 0.000 1.102 39 K HN 0.665 nan 8.250 nan 0.000 0.469 40 Y N 3.426 123.674 120.300 -0.087 0.000 2.605 40 Y HA -0.019 4.520 4.550 -0.019 0.000 0.336 40 Y C -0.207 175.644 175.900 -0.081 0.000 1.111 40 Y CA -0.056 57.964 58.100 -0.133 0.000 1.422 40 Y CB 0.300 38.683 38.460 -0.128 0.000 1.193 40 Y HN 0.434 nan 8.280 nan 0.000 0.526 41 D N 9.368 129.334 120.400 -0.724 0.000 2.441 41 D HA 0.264 4.892 4.640 -0.019 0.000 0.231 41 D C -2.008 173.801 176.300 -0.818 0.000 1.073 41 D CA -2.560 51.109 54.000 -0.552 0.000 0.850 41 D CB 1.711 42.352 40.800 -0.265 0.000 1.062 41 D HN 0.360 nan 8.370 nan 0.000 0.524 42 P HA -0.081 nan 4.420 nan 0.000 0.229 42 P C 0.919 178.100 177.300 -0.197 0.000 1.160 42 P CA 0.494 63.349 63.100 -0.409 0.000 0.777 42 P CB 0.185 31.833 31.700 -0.086 0.000 0.814 43 S N -1.551 114.047 115.700 -0.171 0.000 2.603 43 S HA 0.057 4.516 4.470 -0.019 0.000 0.220 43 S C 0.771 175.329 174.600 -0.070 0.000 0.967 43 S CA -0.278 57.870 58.200 -0.086 0.000 0.920 43 S CB -0.905 62.259 63.200 -0.060 0.000 0.773 43 S HN -0.085 nan 8.310 nan 0.000 0.529 44 L N 2.803 123.961 121.223 -0.108 0.000 2.360 44 L HA 0.419 4.748 4.340 -0.019 0.000 0.276 44 L C 0.166 177.034 176.870 -0.003 0.000 1.121 44 L CA 0.374 55.186 54.840 -0.046 0.000 0.845 44 L CB 0.676 42.675 42.059 -0.100 0.000 1.143 44 L HN 0.174 nan 8.230 nan 0.000 0.452 45 K N 5.017 125.447 120.400 0.050 0.000 2.087 45 K HA 0.494 4.802 4.320 -0.019 0.000 0.255 45 K C -2.272 174.394 176.600 0.110 0.000 0.988 45 K CA -1.583 54.733 56.287 0.049 0.000 0.915 45 K CB 0.369 32.883 32.500 0.023 0.000 1.043 45 K HN 0.347 nan 8.250 nan 0.000 0.457 46 P HA 0.050 nan 4.420 nan 0.000 0.271 46 P C -0.589 176.738 177.300 0.045 0.000 1.218 46 P CA -0.211 62.946 63.100 0.094 0.000 0.780 46 P CB 0.469 32.191 31.700 0.037 0.000 0.901 47 L N 1.311 122.559 121.223 0.041 0.000 2.439 47 L HA 0.221 4.549 4.340 -0.019 0.000 0.269 47 L C 0.840 177.639 176.870 -0.119 0.000 1.179 47 L CA 0.438 55.209 54.840 -0.115 0.000 0.828 47 L CB 0.514 42.455 42.059 -0.198 0.000 1.106 47 L HN 0.371 nan 8.230 nan 0.000 0.467 48 S N 2.188 117.785 115.700 -0.171 0.000 2.664 48 S HA 0.436 4.894 4.470 -0.019 0.000 0.262 48 S C -0.818 173.634 174.600 -0.246 0.000 1.229 48 S CA -0.628 57.471 58.200 -0.168 0.000 1.151 48 S CB 0.701 63.827 63.200 -0.123 0.000 1.054 48 S HN 0.256 nan 8.310 nan 0.000 0.483 49 V N 4.839 124.569 119.914 -0.307 0.000 2.318 49 V HA 0.458 4.567 4.120 -0.019 0.000 0.271 49 V C -0.116 175.700 176.094 -0.463 0.000 1.030 49 V CA -0.509 61.479 62.300 -0.521 0.000 0.844 49 V CB 1.167 32.636 31.823 -0.591 0.000 1.015 49 V HN 0.833 nan 8.190 nan 0.000 0.460 50 S N 5.355 120.807 115.700 -0.414 0.000 2.577 50 S HA 0.516 4.974 4.470 -0.019 0.000 0.294 50 S C -0.491 174.104 174.600 -0.009 0.000 1.161 50 S CA -0.406 57.685 58.200 -0.181 0.000 1.143 50 S CB 0.316 63.463 63.200 -0.087 0.000 0.991 50 S HN 0.647 nan 8.310 nan 0.000 0.475 51 Y N 1.479 121.756 120.300 -0.039 0.000 2.682 51 Y HA 0.154 4.694 4.550 -0.016 0.000 0.251 51 Y C 1.663 177.554 175.900 -0.015 0.000 1.172 51 Y CA -1.643 56.435 58.100 -0.036 0.000 1.186 51 Y CB -0.204 38.226 38.460 -0.050 0.000 1.216 51 Y HN 0.615 nan 8.280 nan 0.000 0.540 52 D N -0.384 120.086 120.400 0.117 0.000 2.219 52 D HA -0.199 4.430 4.640 -0.019 0.000 0.205 52 D C 1.161 177.501 176.300 0.068 0.000 0.970 52 D CA 1.054 55.095 54.000 0.068 0.000 0.851 52 D CB 0.230 41.049 40.800 0.031 0.000 0.943 52 D HN 0.242 nan 8.370 nan 0.000 0.488 53 Q N 0.446 120.293 119.800 0.078 0.000 2.220 53 Q HA 0.361 4.690 4.340 -0.019 0.000 0.205 53 Q C -0.222 175.836 176.000 0.097 0.000 0.865 53 Q CA -0.261 55.585 55.803 0.071 0.000 0.960 53 Q CB 0.500 29.271 28.738 0.055 0.000 1.097 53 Q HN 0.360 nan 8.270 nan 0.000 0.493 54 A N 0.081 122.974 122.820 0.121 0.000 2.531 54 A HA 0.316 4.624 4.320 -0.019 0.000 0.236 54 A C -0.183 177.543 177.584 0.237 0.000 1.062 54 A CA 0.382 52.522 52.037 0.173 0.000 0.760 54 A CB 0.246 19.333 19.000 0.145 0.000 0.995 54 A HN 0.244 nan 8.150 nan 0.000 0.501 55 T N 2.315 117.063 114.554 0.323 0.000 2.892 55 T HA 0.485 4.823 4.350 -0.019 0.000 0.311 55 T C -0.008 174.799 174.700 0.178 0.000 1.033 55 T CA -0.192 62.031 62.100 0.206 0.000 0.991 55 T CB 0.793 69.738 68.868 0.128 0.000 0.981 55 T HN 0.906 nan 8.240 nan 0.000 0.457 56 S N 3.393 119.062 115.700 -0.051 0.000 2.554 56 S HA 0.615 5.073 4.470 -0.019 0.000 0.278 56 S C 0.770 175.249 174.600 -0.202 0.000 1.242 56 S CA -0.956 56.967 58.200 -0.462 0.000 1.051 56 S CB 1.082 63.967 63.200 -0.525 0.000 0.986 56 S HN 0.576 nan 8.310 nan 0.000 0.502 57 L N 0.964 122.067 121.223 -0.199 0.000 2.435 57 L HA 0.382 4.711 4.340 -0.019 0.000 0.195 57 L C 0.875 177.725 176.870 -0.034 0.000 1.072 57 L CA 0.022 54.813 54.840 -0.081 0.000 0.833 57 L CB -0.090 41.938 42.059 -0.052 0.000 1.081 57 L HN 0.821 nan 8.230 nan 0.000 0.485 58 R N -0.739 119.732 120.500 -0.049 0.000 2.762 58 R HA 0.615 4.944 4.340 -0.019 0.000 0.271 58 R C -1.374 174.872 176.300 -0.090 0.000 1.038 58 R CA -0.691 55.409 56.100 0.001 0.000 0.906 58 R CB 1.628 31.911 30.300 -0.030 0.000 1.259 58 R HN -0.047 nan 8.270 nan 0.000 0.457 59 I N 1.475 121.959 120.570 -0.143 0.000 2.582 59 I HA 0.649 4.808 4.170 -0.019 0.000 0.292 59 I C -1.583 174.427 176.117 -0.178 0.000 1.066 59 I CA -1.289 59.842 61.300 -0.282 0.000 1.053 59 I CB 1.850 39.472 38.000 -0.629 0.000 1.241 59 I HN 0.747 nan 8.210 nan 0.000 0.421 60 L N 4.976 126.121 121.223 -0.131 0.000 2.465 60 L HA 0.646 4.975 4.340 -0.019 0.000 0.257 60 L C -1.922 174.913 176.870 -0.058 0.000 0.988 60 L CA -0.806 53.977 54.840 -0.095 0.000 0.827 60 L CB 2.080 44.086 42.059 -0.087 0.000 1.397 60 L HN 0.559 nan 8.230 nan 0.000 0.410 61 N N 1.901 120.565 118.700 -0.060 0.000 2.485 61 N HA 0.215 4.943 4.740 -0.019 0.000 0.243 61 N C -0.240 175.219 175.510 -0.086 0.000 0.987 61 N CA -0.427 52.598 53.050 -0.042 0.000 0.940 61 N CB 1.023 39.491 38.487 -0.033 0.000 1.122 61 N HN 0.868 nan 8.380 nan 0.000 0.509 62 N N 3.027 121.626 118.700 -0.167 0.000 2.336 62 N HA 0.152 4.881 4.740 -0.019 0.000 0.189 62 N C 1.054 176.438 175.510 -0.209 0.000 1.113 62 N CA 0.441 53.356 53.050 -0.224 0.000 0.858 62 N CB 0.085 38.357 38.487 -0.358 0.000 0.970 62 N HN 0.649 nan 8.380 nan 0.000 0.471 63 G N 0.340 109.069 108.800 -0.118 0.000 2.175 63 G HA2 -0.308 3.640 3.960 -0.019 0.000 0.244 63 G HA3 -0.308 3.640 3.960 -0.019 0.000 0.244 63 G C 0.598 175.607 174.900 0.181 0.000 0.982 63 G CA 0.538 45.655 45.100 0.028 0.000 0.641 63 G HN 0.734 nan 8.290 nan 0.000 0.527 64 H N -1.370 117.786 119.070 0.143 0.000 3.622 64 H HA 0.709 5.267 4.556 0.003 0.000 0.259 64 H C 0.723 176.151 175.328 0.168 0.000 1.145 64 H CA 0.865 57.076 56.048 0.271 0.000 1.178 64 H CB 0.319 30.209 29.762 0.215 0.000 1.542 64 H HN 1.518 nan 8.280 nan 0.000 0.586 65 A N 1.117 123.887 122.820 -0.083 0.000 2.410 65 A HA 0.441 4.749 4.320 -0.019 0.000 0.300 65 A C -2.055 175.529 177.584 0.000 0.000 1.077 65 A CA -0.616 51.403 52.037 -0.030 0.000 0.610 65 A CB 0.191 19.123 19.000 -0.114 0.000 1.371 65 A HN 0.245 nan 8.150 nan 0.000 0.510 66 F N 0.476 120.429 119.950 0.006 0.000 2.482 66 F HA 0.778 5.281 4.527 -0.040 0.000 0.331 66 F C -0.513 175.245 175.800 -0.070 0.000 1.115 66 F CA -0.833 57.109 58.000 -0.097 0.000 0.955 66 F CB 1.313 40.214 39.000 -0.165 0.000 1.136 66 F HN 0.498 nan 8.300 nan 0.000 0.452 67 N N 2.696 121.370 118.700 -0.044 0.000 2.342 67 N HA 0.554 5.282 4.740 -0.019 0.000 0.293 67 N C -1.652 173.725 175.510 -0.221 0.000 1.026 67 N CA -1.028 51.943 53.050 -0.132 0.000 0.857 67 N CB 2.814 41.240 38.487 -0.102 0.000 1.256 67 N HN 0.427 nan 8.380 nan 0.000 0.484 68 V N 2.215 121.851 119.914 -0.463 0.000 2.350 68 V HA 0.210 4.318 4.120 -0.019 0.000 0.276 68 V C -0.025 175.826 176.094 -0.404 0.000 1.028 68 V CA -0.424 61.509 62.300 -0.611 0.000 0.860 68 V CB 0.871 32.035 31.823 -1.098 0.000 0.990 68 V HN 0.660 nan 8.190 nan 0.000 0.453 69 E N 3.888 123.910 120.200 -0.296 0.000 2.214 69 E HA 0.660 4.998 4.350 -0.019 0.000 0.274 69 E C -1.361 175.068 176.600 -0.284 0.000 0.977 69 E CA -0.385 55.927 56.400 -0.146 0.000 0.827 69 E CB 1.882 31.529 29.700 -0.087 0.000 1.130 69 E HN 0.511 nan 8.360 nan 0.000 0.394 70 F N 0.475 120.421 119.950 -0.007 0.000 2.561 70 F HA 0.178 4.694 4.527 -0.018 0.000 0.321 70 F C 0.137 175.964 175.800 0.045 0.000 1.065 70 F CA -1.119 56.897 58.000 0.027 0.000 0.934 70 F CB 1.357 40.367 39.000 0.016 0.000 1.215 70 F HN 0.297 nan 8.300 nan 0.000 0.471 71 D N 1.904 122.447 120.400 0.238 0.000 2.342 71 D HA 0.058 4.687 4.640 -0.019 0.000 0.260 71 D C -0.282 176.135 176.300 0.195 0.000 1.278 71 D CA -0.020 54.082 54.000 0.170 0.000 0.910 71 D CB 0.233 41.109 40.800 0.126 0.000 1.079 71 D HN 0.509 nan 8.370 nan 0.000 0.496 72 D N 1.345 121.877 120.400 0.220 0.000 2.894 72 D HA -0.004 4.625 4.640 -0.019 0.000 0.273 72 D C 0.462 176.931 176.300 0.282 0.000 1.328 72 D CA -0.376 53.778 54.000 0.256 0.000 0.845 72 D CB -0.232 40.823 40.800 0.425 0.000 1.072 72 D HN 0.174 nan 8.370 nan 0.000 0.484 73 S N -1.173 114.640 115.700 0.188 0.000 2.517 73 S HA 0.127 4.586 4.470 -0.019 0.000 0.214 73 S C 0.696 175.370 174.600 0.123 0.000 0.991 73 S CA -0.124 58.174 58.200 0.164 0.000 0.906 73 S CB 0.261 63.532 63.200 0.118 0.000 0.789 73 S HN 0.273 nan 8.310 nan 0.000 0.513 74 Q N 0.196 120.052 119.800 0.094 0.000 2.501 74 Q HA 0.347 4.676 4.340 -0.019 0.000 0.288 74 Q C -1.902 174.110 176.000 0.019 0.000 1.051 74 Q CA -0.880 54.954 55.803 0.051 0.000 0.788 74 Q CB 1.280 30.046 28.738 0.048 0.000 1.469 74 Q HN 0.008 nan 8.270 nan 0.000 0.416 75 D N 1.628 122.023 120.400 -0.008 0.000 2.662 75 D HA 0.045 4.674 4.640 -0.019 0.000 0.228 75 D C 0.258 176.559 176.300 0.002 0.000 1.093 75 D CA 0.576 54.557 54.000 -0.031 0.000 1.075 75 D CB 0.290 41.064 40.800 -0.043 0.000 1.122 75 D HN 0.277 nan 8.370 nan 0.000 0.475 76 K N 0.208 120.622 120.400 0.023 0.000 2.168 76 K HA 0.201 4.509 4.320 -0.019 0.000 0.201 76 K C 0.633 177.274 176.600 0.069 0.000 1.049 76 K CA 0.392 56.709 56.287 0.050 0.000 0.974 76 K CB 0.593 33.136 32.500 0.072 0.000 0.792 76 K HN 0.140 nan 8.250 nan 0.000 0.463 77 A N 1.841 124.699 122.820 0.063 0.000 2.323 77 A HA 0.481 4.789 4.320 -0.019 0.000 0.305 77 A C -0.530 177.171 177.584 0.194 0.000 1.275 77 A CA -0.666 51.462 52.037 0.152 0.000 0.804 77 A CB 0.556 19.484 19.000 -0.120 0.000 1.152 77 A HN 0.034 nan 8.150 nan 0.000 0.487 78 V N 0.579 120.615 119.914 0.203 0.000 3.102 78 V HA 0.812 4.921 4.120 -0.019 0.000 0.312 78 V C -0.825 175.271 176.094 0.005 0.000 1.135 78 V CA -1.042 61.326 62.300 0.114 0.000 1.022 78 V CB 2.016 33.837 31.823 -0.005 0.000 1.056 78 V HN 0.778 nan 8.190 nan 0.000 0.436 79 L N 2.548 123.728 121.223 -0.071 0.000 2.381 79 L HA 0.761 5.090 4.340 -0.019 0.000 0.274 79 L C -0.626 176.149 176.870 -0.158 0.000 0.988 79 L CA -0.395 54.287 54.840 -0.263 0.000 0.824 79 L CB 1.748 43.435 42.059 -0.620 0.000 1.263 79 L HN 1.157 nan 8.230 nan 0.000 0.410 80 K N 2.827 123.125 120.400 -0.171 0.000 2.507 80 K HA 0.869 5.177 4.320 -0.019 0.000 0.284 80 K C -0.117 176.402 176.600 -0.134 0.000 1.038 80 K CA -0.313 55.915 56.287 -0.099 0.000 0.903 80 K CB 1.594 34.062 32.500 -0.052 0.000 1.531 80 K HN 0.685 nan 8.250 nan 0.000 0.430 81 G N -0.562 108.184 108.800 -0.091 0.000 2.642 81 G HA2 0.174 4.123 3.960 -0.019 0.000 0.231 81 G HA3 0.174 4.123 3.960 -0.019 0.000 0.231 81 G C 0.566 175.401 174.900 -0.109 0.000 1.338 81 G CA 0.280 45.332 45.100 -0.080 0.000 0.883 81 G HN 1.806 nan 8.290 nan 0.000 0.570 82 G N -0.892 107.869 108.800 -0.064 0.000 2.574 82 G HA2 -0.014 3.934 3.960 -0.019 0.000 0.286 82 G HA3 -0.014 3.934 3.960 -0.019 0.000 0.286 82 G C -0.370 174.522 174.900 -0.013 0.000 1.212 82 G CA 1.561 46.636 45.100 -0.042 0.000 0.979 82 G HN 1.564 nan 8.290 nan 0.000 0.557 83 P HA 0.213 nan 4.420 nan 0.000 0.245 83 P C 0.902 178.174 177.300 -0.047 0.000 1.206 83 P CA 0.345 63.438 63.100 -0.012 0.000 0.781 83 P CB 0.023 31.727 31.700 0.007 0.000 0.994 84 L N 0.493 121.656 121.223 -0.101 0.000 2.436 84 L HA 0.310 4.639 4.340 -0.019 0.000 0.265 84 L C 0.397 177.282 176.870 0.025 0.000 1.168 84 L CA -0.002 54.800 54.840 -0.064 0.000 0.815 84 L CB 0.163 42.112 42.059 -0.183 0.000 1.109 84 L HN -0.214 nan 8.230 nan 0.000 0.462 85 D N 1.860 122.324 120.400 0.106 0.000 2.471 85 D HA 0.523 5.151 4.640 -0.019 0.000 0.245 85 D C 0.293 176.642 176.300 0.081 0.000 1.116 85 D CA 0.357 54.400 54.000 0.072 0.000 0.853 85 D CB 1.887 42.715 40.800 0.046 0.000 1.123 85 D HN 0.783 nan 8.370 nan 0.000 0.540 86 G N 2.018 110.835 108.800 0.028 0.000 2.685 86 G HA2 -0.165 3.783 3.960 -0.019 0.000 0.387 86 G HA3 -0.165 3.783 3.960 -0.019 0.000 0.387 86 G C -0.412 174.491 174.900 0.005 0.000 1.324 86 G CA -0.908 44.169 45.100 -0.040 0.000 0.878 86 G HN 0.391 nan 8.290 nan 0.000 0.527 87 T N 0.763 115.256 114.554 -0.103 0.000 2.837 87 T HA 0.601 4.939 4.350 -0.019 0.000 0.285 87 T C -0.858 173.705 174.700 -0.228 0.000 0.984 87 T CA 0.129 62.179 62.100 -0.083 0.000 1.049 87 T CB 1.156 69.950 68.868 -0.123 0.000 0.947 87 T HN 0.495 nan 8.240 nan 0.000 0.472 88 Y N 1.657 121.858 120.300 -0.166 0.000 2.341 88 Y HA 0.464 5.002 4.550 -0.021 0.000 0.338 88 Y C 0.785 176.579 175.900 -0.178 0.000 0.965 88 Y CA -1.071 56.930 58.100 -0.165 0.000 1.108 88 Y CB 1.275 39.676 38.460 -0.099 0.000 1.180 88 Y HN 0.371 nan 8.280 nan 0.000 0.458 89 R N 2.717 123.022 120.500 -0.325 0.000 2.312 89 R HA 0.397 4.726 4.340 -0.019 0.000 0.311 89 R C -0.988 175.181 176.300 -0.218 0.000 1.004 89 R CA -1.140 54.735 56.100 -0.375 0.000 0.902 89 R CB 1.324 31.161 30.300 -0.772 0.000 1.073 89 R HN 0.552 nan 8.270 nan 0.000 0.457 90 L N 4.188 125.354 121.223 -0.095 0.000 2.462 90 L HA 0.087 4.415 4.340 -0.019 0.000 0.272 90 L C 0.563 177.364 176.870 -0.115 0.000 1.166 90 L CA 0.824 55.476 54.840 -0.313 0.000 0.880 90 L CB 0.503 42.222 42.059 -0.566 0.000 1.142 90 L HN 0.800 nan 8.230 nan 0.000 0.473 91 I N 2.321 122.897 120.570 0.010 0.000 3.718 91 I HA 0.189 4.348 4.170 -0.019 0.000 0.297 91 I C -0.397 175.826 176.117 0.176 0.000 1.220 91 I CA 0.019 61.436 61.300 0.194 0.000 1.381 91 I CB 0.315 38.511 38.000 0.327 0.000 1.238 91 I HN 0.887 nan 8.210 nan 0.000 0.448 92 Q N 0.558 120.425 119.800 0.111 0.000 2.702 92 Q HA 0.398 4.727 4.340 -0.019 0.000 0.289 92 Q C -1.284 174.813 176.000 0.162 0.000 0.923 92 Q CA -0.759 55.142 55.803 0.163 0.000 0.787 92 Q CB 1.370 30.144 28.738 0.059 0.000 1.476 92 Q HN 0.170 nan 8.270 nan 0.000 0.402 93 F N -0.934 119.089 119.950 0.122 0.000 2.578 93 F HA 0.922 5.442 4.527 -0.012 0.000 0.311 93 F C -1.014 174.718 175.800 -0.113 0.000 1.094 93 F CA -0.529 57.427 58.000 -0.072 0.000 0.923 93 F CB 1.915 40.863 39.000 -0.086 0.000 1.230 93 F HN 0.891 nan 8.300 nan 0.000 0.450 94 H N 0.066 119.180 119.070 0.073 0.000 2.933 94 H HA 0.675 5.224 4.556 -0.012 0.000 0.310 94 H C -2.217 172.932 175.328 -0.298 0.000 1.351 94 H CA -1.079 54.860 56.048 -0.182 0.000 1.137 94 H CB 1.812 31.464 29.762 -0.184 0.000 1.853 94 H HN 0.627 nan 8.280 nan 0.000 0.539 95 F N -0.452 119.437 119.950 -0.101 0.000 2.640 95 F HA 0.508 5.019 4.527 -0.026 0.000 0.324 95 F C -0.036 175.749 175.800 -0.025 0.000 1.077 95 F CA -0.751 57.278 58.000 0.048 0.000 0.965 95 F CB 1.681 40.833 39.000 0.253 0.000 1.351 95 F HN 0.436 nan 8.300 nan 0.000 0.487 96 H N 0.101 119.548 119.070 0.629 0.000 2.744 96 H HA 0.327 4.875 4.556 -0.014 0.000 0.339 96 H C -1.512 174.176 175.328 0.599 0.000 1.004 96 H CA -0.927 55.364 56.048 0.406 0.000 1.257 96 H CB 1.853 31.810 29.762 0.324 0.000 1.552 96 H HN 0.839 nan 8.280 nan 0.000 0.522 97 W N 2.137 123.704 121.300 0.446 0.000 3.039 97 W HA 0.742 5.380 4.660 -0.037 0.000 0.354 97 W C -0.719 176.052 176.519 0.421 0.000 1.206 97 W CA -1.355 56.221 57.345 0.385 0.000 1.134 97 W CB 0.562 30.264 29.460 0.403 0.000 1.493 97 W HN 0.655 nan 8.180 nan 0.000 0.591 98 G N -0.353 108.773 108.800 0.544 0.000 2.667 98 G HA2 0.429 4.378 3.960 -0.019 0.000 0.310 98 G HA3 0.429 4.378 3.960 -0.019 0.000 0.310 98 G C 0.144 175.289 174.900 0.410 0.000 1.259 98 G CA -0.436 44.935 45.100 0.451 0.000 1.019 98 G HN 0.841 nan 8.290 nan 0.000 0.496 99 S N -1.263 114.627 115.700 0.317 0.000 2.470 99 S HA 0.217 4.676 4.470 -0.019 0.000 0.225 99 S C 0.599 175.312 174.600 0.188 0.000 1.006 99 S CA 0.315 58.659 58.200 0.240 0.000 0.934 99 S CB -0.088 63.228 63.200 0.193 0.000 0.778 99 S HN 0.188 nan 8.310 nan 0.000 0.517 100 L N 1.625 122.955 121.223 0.179 0.000 2.309 100 L HA 0.525 4.853 4.340 -0.019 0.000 0.261 100 L C 0.273 177.207 176.870 0.106 0.000 1.021 100 L CA -0.510 54.402 54.840 0.120 0.000 0.823 100 L CB 1.283 43.398 42.059 0.095 0.000 1.366 100 L HN -0.075 nan 8.230 nan 0.000 0.423 101 D N 1.024 121.464 120.400 0.066 0.000 2.310 101 D HA -0.052 4.577 4.640 -0.019 0.000 0.212 101 D C 1.692 178.004 176.300 0.020 0.000 0.965 101 D CA 1.094 55.121 54.000 0.046 0.000 0.879 101 D CB 0.272 41.086 40.800 0.024 0.000 0.921 101 D HN 0.831 nan 8.370 nan 0.000 0.510 102 G N -0.038 108.768 108.800 0.011 0.000 2.744 102 G HA2 -0.074 3.875 3.960 -0.019 0.000 0.211 102 G HA3 -0.074 3.875 3.960 -0.019 0.000 0.211 102 G C 0.599 175.462 174.900 -0.061 0.000 1.143 102 G CA 0.238 45.322 45.100 -0.027 0.000 0.788 102 G HN 0.389 nan 8.290 nan 0.000 0.534 103 Q N -3.863 115.912 119.800 -0.041 0.000 2.648 103 Q HA 0.590 4.918 4.340 -0.019 0.000 0.300 103 Q C 0.181 176.091 176.000 -0.150 0.000 0.954 103 Q CA -0.500 55.200 55.803 -0.170 0.000 0.757 103 Q CB 1.351 30.024 28.738 -0.109 0.000 1.482 103 Q HN 0.440 nan 8.270 nan 0.000 0.437 104 G N 0.411 108.895 108.800 -0.526 0.000 3.006 104 G HA2 -0.205 3.743 3.960 -0.019 0.000 0.195 104 G HA3 -0.205 3.743 3.960 -0.019 0.000 0.195 104 G C 0.181 174.994 174.900 -0.145 0.000 1.034 104 G CA 0.057 45.015 45.100 -0.237 0.000 0.807 104 G HN 1.189 nan 8.290 nan 0.000 0.469 105 S N 0.535 116.190 115.700 -0.075 0.000 2.589 105 S HA 0.574 5.032 4.470 -0.019 0.000 0.265 105 S C 0.949 175.573 174.600 0.040 0.000 1.342 105 S CA 0.656 58.962 58.200 0.177 0.000 1.005 105 S CB 1.800 65.266 63.200 0.443 0.000 0.909 105 S HN 0.229 nan 8.310 nan 0.000 0.555 106 E N 0.855 121.168 120.200 0.188 0.000 2.065 106 E HA 0.069 4.408 4.350 -0.019 0.000 0.191 106 E C 0.086 176.663 176.600 -0.037 0.000 0.960 106 E CA 0.855 57.294 56.400 0.065 0.000 0.824 106 E CB -0.416 29.295 29.700 0.018 0.000 0.793 106 E HN 0.811 nan 8.360 nan 0.000 0.459 107 H N 0.226 119.403 119.070 0.180 0.000 2.562 107 H HA 0.226 4.770 4.556 -0.020 0.000 0.352 107 H C 0.121 175.617 175.328 0.281 0.000 1.125 107 H CA 0.248 56.414 56.048 0.198 0.000 1.379 107 H CB 1.036 30.951 29.762 0.256 0.000 1.464 107 H HN -0.004 nan 8.280 nan 0.000 0.563 108 T N -0.885 113.788 114.554 0.198 0.000 2.907 108 T HA 0.588 4.927 4.350 -0.019 0.000 0.292 108 T C -0.860 173.800 174.700 -0.066 0.000 1.043 108 T CA -0.998 61.100 62.100 -0.002 0.000 1.003 108 T CB 1.210 70.031 68.868 -0.078 0.000 1.084 108 T HN 0.271 nan 8.240 nan 0.000 0.483 109 V N 2.736 122.560 119.914 -0.151 0.000 2.326 109 V HA 0.356 4.464 4.120 -0.019 0.000 0.281 109 V C -0.330 175.677 176.094 -0.146 0.000 1.015 109 V CA -0.541 61.653 62.300 -0.178 0.000 0.823 109 V CB 0.555 32.309 31.823 -0.115 0.000 1.009 109 V HN 1.122 nan 8.190 nan 0.000 0.436 110 D N 4.482 124.794 120.400 -0.146 0.000 2.772 110 D HA -0.173 4.455 4.640 -0.019 0.000 0.233 110 D C 1.066 177.316 176.300 -0.083 0.000 1.143 110 D CA 0.982 54.931 54.000 -0.085 0.000 0.700 110 D CB -0.418 40.356 40.800 -0.043 0.000 1.076 110 D HN 0.805 nan 8.370 nan 0.000 0.430 111 K N -2.605 117.734 120.400 -0.101 0.000 3.553 111 K HA -0.247 4.061 4.320 -0.019 0.000 0.303 111 K C 0.522 177.040 176.600 -0.136 0.000 1.327 111 K CA 1.368 57.596 56.287 -0.099 0.000 0.983 111 K CB -1.360 31.097 32.500 -0.072 0.000 1.275 111 K HN 0.602 nan 8.250 nan 0.000 0.453 112 K N 2.345 122.640 120.400 -0.175 0.000 2.276 112 K HA 0.186 4.495 4.320 -0.019 0.000 0.283 112 K C -0.482 175.908 176.600 -0.351 0.000 1.044 112 K CA -0.152 55.972 56.287 -0.271 0.000 0.944 112 K CB 0.645 32.953 32.500 -0.321 0.000 1.012 112 K HN -0.052 nan 8.250 nan 0.000 0.472 113 K N 3.654 123.837 120.400 -0.362 0.000 2.182 113 K HA 0.223 4.531 4.320 -0.019 0.000 0.262 113 K C -1.005 175.348 176.600 -0.412 0.000 0.957 113 K CA -0.733 55.361 56.287 -0.321 0.000 0.842 113 K CB 1.113 33.448 32.500 -0.276 0.000 1.099 113 K HN 0.416 nan 8.250 nan 0.000 0.438 114 Y N -0.017 120.193 120.300 -0.150 0.000 2.432 114 Y HA 0.188 4.725 4.550 -0.020 0.000 0.322 114 Y C 1.495 177.402 175.900 0.012 0.000 1.246 114 Y CA -0.267 57.804 58.100 -0.048 0.000 1.268 114 Y CB 1.219 39.698 38.460 0.032 0.000 1.276 114 Y HN 0.773 nan 8.280 nan 0.000 0.499 115 A N 1.389 124.342 122.820 0.221 0.000 1.917 115 A HA 0.203 4.511 4.320 -0.019 0.000 0.219 115 A C 0.912 178.646 177.584 0.251 0.000 1.182 115 A CA 2.079 54.219 52.037 0.171 0.000 0.633 115 A CB -0.623 18.455 19.000 0.130 0.000 0.819 115 A HN 0.842 nan 8.150 nan 0.000 0.448 116 A N -2.310 120.709 122.820 0.332 0.000 2.536 116 A HA 0.668 4.977 4.320 -0.019 0.000 0.293 116 A C -0.996 176.862 177.584 0.456 0.000 1.119 116 A CA -0.023 52.276 52.037 0.437 0.000 0.654 116 A CB 0.697 19.998 19.000 0.501 0.000 1.291 116 A HN 0.284 nan 8.150 nan 0.000 0.439 117 E N -0.184 120.299 120.200 0.472 0.000 2.291 117 E HA 0.491 4.830 4.350 -0.019 0.000 0.276 117 E C -2.075 174.614 176.600 0.149 0.000 0.896 117 E CA -0.633 55.938 56.400 0.286 0.000 0.774 117 E CB 1.750 31.599 29.700 0.249 0.000 1.227 117 E HN 0.762 nan 8.360 nan 0.000 0.413 118 L N 4.873 126.097 121.223 0.002 0.000 2.276 118 L HA 0.415 4.743 4.340 -0.019 0.000 0.286 118 L C -1.466 175.311 176.870 -0.155 0.000 1.061 118 L CA 0.006 54.668 54.840 -0.297 0.000 0.807 118 L CB 0.714 42.578 42.059 -0.324 0.000 1.177 118 L HN 0.616 nan 8.230 nan 0.000 0.429 119 H N 5.535 124.466 119.070 -0.232 0.000 2.587 119 H HA 0.485 5.028 4.556 -0.021 0.000 0.325 119 H C -1.035 174.161 175.328 -0.220 0.000 1.012 119 H CA -0.843 55.122 56.048 -0.139 0.000 1.213 119 H CB 1.406 31.136 29.762 -0.052 0.000 1.431 119 H HN 0.496 nan 8.280 nan 0.000 0.492 120 L N 4.563 125.817 121.223 0.052 0.000 2.262 120 L HA 0.268 4.596 4.340 -0.019 0.000 0.288 120 L C -0.491 176.339 176.870 -0.065 0.000 1.035 120 L CA -0.677 54.160 54.840 -0.005 0.000 0.820 120 L CB 1.210 43.304 42.059 0.059 0.000 1.204 120 L HN 0.383 nan 8.230 nan 0.000 0.424 121 V N 2.912 122.747 119.914 -0.132 0.000 2.432 121 V HA 0.355 4.463 4.120 -0.019 0.000 0.275 121 V C -0.444 175.518 176.094 -0.219 0.000 1.043 121 V CA -0.600 61.671 62.300 -0.049 0.000 0.925 121 V CB 0.674 32.578 31.823 0.134 0.000 0.985 121 V HN 0.634 nan 8.190 nan 0.000 0.466 122 H N 3.319 122.480 119.070 0.152 0.000 2.690 122 H HA 0.641 5.187 4.556 -0.017 0.000 0.368 122 H C -0.779 174.786 175.328 0.396 0.000 1.150 122 H CA -0.782 55.377 56.048 0.186 0.000 1.174 122 H CB 1.591 31.418 29.762 0.107 0.000 1.684 122 H HN 0.795 nan 8.280 nan 0.000 0.538 123 W N 1.396 122.943 121.300 0.412 0.000 2.656 123 W HA 0.411 5.058 4.660 -0.020 0.000 0.327 123 W C -0.771 175.791 176.519 0.070 0.000 1.041 123 W CA -0.917 56.613 57.345 0.307 0.000 1.229 123 W CB 0.940 30.582 29.460 0.302 0.000 1.397 123 W HN 0.473 nan 8.180 nan 0.000 0.479 124 N N 3.627 122.346 118.700 0.032 0.000 2.429 124 N HA -0.036 4.692 4.740 -0.019 0.000 0.271 124 N C 0.678 176.143 175.510 -0.075 0.000 1.272 124 N CA 0.729 53.445 53.050 -0.557 0.000 0.921 124 N CB 0.799 38.994 38.487 -0.487 0.000 1.128 124 N HN 0.559 nan 8.380 nan 0.000 0.481 128 Y N 1.686 122.033 120.300 0.078 0.000 2.466 128 Y HA 0.353 4.891 4.550 -0.019 0.000 0.272 128 Y C 1.859 177.797 175.900 0.064 0.000 1.169 128 Y CA 0.644 58.779 58.100 0.058 0.000 1.285 128 Y CB 0.902 39.377 38.460 0.025 0.000 1.078 128 Y HN 0.465 nan 8.280 nan 0.000 0.523 129 G N 0.681 109.638 108.800 0.262 0.000 2.507 129 G HA2 -0.364 3.584 3.960 -0.019 0.000 0.240 129 G HA3 -0.364 3.584 3.960 -0.019 0.000 0.240 129 G C -0.049 174.881 174.900 0.049 0.000 1.119 129 G CA 0.804 46.022 45.100 0.197 0.000 0.664 129 G HN 0.531 nan 8.290 nan 0.000 0.516 130 D N -2.137 118.114 120.400 -0.247 0.000 2.602 130 D HA 0.566 5.194 4.640 -0.019 0.000 0.236 130 D C 0.600 176.379 176.300 -0.868 0.000 1.209 130 D CA -0.321 53.284 54.000 -0.659 0.000 0.831 130 D CB 0.164 40.797 40.800 -0.278 0.000 1.478 130 D HN 0.256 nan 8.370 nan 0.000 0.438 131 F N 1.366 120.557 119.950 -1.265 0.000 2.091 131 F HA -0.031 4.487 4.527 -0.015 0.000 0.299 131 F C 2.181 177.756 175.800 -0.375 0.000 1.103 131 F CA 2.563 60.045 58.000 -0.865 0.000 1.228 131 F CB -0.467 38.145 39.000 -0.647 0.000 0.984 131 F HN 0.535 nan 8.300 nan 0.000 0.477 132 G N 0.462 109.133 108.800 -0.215 0.000 2.469 132 G HA2 -0.277 3.672 3.960 -0.019 0.000 0.219 132 G HA3 -0.277 3.672 3.960 -0.019 0.000 0.219 132 G C 1.744 176.493 174.900 -0.252 0.000 1.150 132 G CA 1.017 46.007 45.100 -0.183 0.000 0.763 132 G HN 0.273 nan 8.290 nan 0.000 0.561 133 K N 0.590 120.849 120.400 -0.235 0.000 2.137 133 K HA 0.218 4.527 4.320 -0.019 0.000 0.202 133 K C 2.902 179.314 176.600 -0.314 0.000 1.052 133 K CA 0.881 57.045 56.287 -0.205 0.000 0.961 133 K CB -0.479 31.964 32.500 -0.096 0.000 0.741 133 K HN 0.256 nan 8.250 nan 0.000 0.452 134 A N 1.844 124.486 122.820 -0.297 0.000 1.902 134 A HA -0.132 4.177 4.320 -0.019 0.000 0.217 134 A C 2.226 179.576 177.584 -0.390 0.000 1.181 134 A CA 1.905 53.768 52.037 -0.290 0.000 0.623 134 A CB -0.882 18.132 19.000 0.023 0.000 0.818 134 A HN 0.169 nan 8.150 nan 0.000 0.443 135 V N -2.549 117.060 119.914 -0.508 0.000 3.383 135 V HA -0.115 3.993 4.120 -0.019 0.000 0.272 135 V C 1.281 177.203 176.094 -0.287 0.000 1.181 135 V CA 2.006 64.041 62.300 -0.441 0.000 1.171 135 V CB -1.002 30.476 31.823 -0.574 0.000 0.800 135 V HN 0.624 nan 8.190 nan 0.000 0.515 136 Q N -0.092 119.527 119.800 -0.302 0.000 2.219 136 Q HA 0.296 4.624 4.340 -0.019 0.000 0.209 136 Q C -0.094 175.748 176.000 -0.264 0.000 0.854 136 Q CA -0.053 55.607 55.803 -0.238 0.000 0.960 136 Q CB 0.542 29.155 28.738 -0.209 0.000 1.116 136 Q HN 0.664 nan 8.270 nan 0.000 0.500 137 Q N 0.010 119.611 119.800 -0.331 0.000 2.377 137 Q HA 0.238 4.566 4.340 -0.019 0.000 0.271 137 Q C -2.031 173.883 176.000 -0.143 0.000 1.077 137 Q CA -2.085 53.531 55.803 -0.312 0.000 0.820 137 Q CB 1.532 29.860 28.738 -0.683 0.000 1.347 137 Q HN -0.093 nan 8.270 nan 0.000 0.444 138 P HA -0.133 nan 4.420 nan 0.000 0.220 138 P C 0.252 177.575 177.300 0.040 0.000 1.148 138 P CA 1.352 64.451 63.100 -0.002 0.000 0.803 138 P CB 0.386 32.096 31.700 0.015 0.000 0.782 139 D N -1.322 119.135 120.400 0.094 0.000 2.501 139 D HA 0.114 4.742 4.640 -0.019 0.000 0.226 139 D C 1.662 178.158 176.300 0.328 0.000 1.198 139 D CA -0.357 53.761 54.000 0.197 0.000 0.830 139 D CB -0.927 40.002 40.800 0.216 0.000 1.014 139 D HN 0.017 nan 8.370 nan 0.000 0.496 140 G N 0.499 109.405 108.800 0.177 0.000 2.418 140 G HA2 0.031 3.979 3.960 -0.019 0.000 0.217 140 G HA3 0.031 3.979 3.960 -0.019 0.000 0.217 140 G C 0.726 175.796 174.900 0.284 0.000 1.158 140 G CA 0.429 45.621 45.100 0.153 0.000 0.771 140 G HN 0.298 nan 8.290 nan 0.000 0.545 141 L N -0.497 120.854 121.223 0.213 0.000 2.333 141 L HA 0.721 5.049 4.340 -0.019 0.000 0.263 141 L C -0.758 176.120 176.870 0.012 0.000 1.014 141 L CA -1.100 53.870 54.840 0.216 0.000 0.820 141 L CB 2.443 44.542 42.059 0.067 0.000 1.352 141 L HN 0.079 nan 8.230 nan 0.000 0.421 142 A N 2.050 124.825 122.820 -0.074 0.000 2.357 142 A HA 0.724 5.032 4.320 -0.019 0.000 0.295 142 A C -1.090 176.379 177.584 -0.192 0.000 1.121 142 A CA -0.420 51.392 52.037 -0.375 0.000 0.742 142 A CB 1.374 19.879 19.000 -0.824 0.000 1.181 142 A HN 0.329 nan 8.150 nan 0.000 0.454 143 V N 3.614 123.276 119.914 -0.420 0.000 2.448 143 V HA 0.382 4.490 4.120 -0.019 0.000 0.295 143 V C -0.086 175.894 176.094 -0.191 0.000 1.025 143 V CA -0.458 61.614 62.300 -0.381 0.000 0.859 143 V CB 1.585 32.828 31.823 -0.968 0.000 0.988 143 V HN 0.815 nan 8.190 nan 0.000 0.431 144 L N 4.332 125.574 121.223 0.030 0.000 2.260 144 L HA 0.641 4.969 4.340 -0.019 0.000 0.289 144 L C 0.784 177.754 176.870 0.167 0.000 1.057 144 L CA 0.009 54.892 54.840 0.072 0.000 0.811 144 L CB 0.998 43.122 42.059 0.107 0.000 1.184 144 L HN 0.841 nan 8.230 nan 0.000 0.429 145 G N 5.759 114.677 108.800 0.196 0.000 2.372 145 G HA2 0.657 4.605 3.960 -0.019 0.000 0.323 145 G HA3 0.657 4.605 3.960 -0.019 0.000 0.323 145 G C -0.793 174.057 174.900 -0.085 0.000 1.152 145 G CA -0.380 44.841 45.100 0.203 0.000 0.906 145 G HN 0.508 nan 8.290 nan 0.000 0.460 146 I N 1.722 122.217 120.570 -0.126 0.000 2.466 146 I HA 0.323 4.482 4.170 -0.019 0.000 0.289 146 I C -0.860 175.152 176.117 -0.175 0.000 1.026 146 I CA -0.669 60.529 61.300 -0.169 0.000 1.078 146 I CB 2.053 40.025 38.000 -0.048 0.000 1.249 146 I HN 0.248 nan 8.210 nan 0.000 0.429 147 F N 6.067 125.992 119.950 -0.041 0.000 2.399 147 F HA 0.442 4.957 4.527 -0.020 0.000 0.342 147 F C -0.083 175.664 175.800 -0.088 0.000 1.106 147 F CA -0.496 57.398 58.000 -0.176 0.000 1.196 147 F CB 0.738 39.282 39.000 -0.760 0.000 1.163 147 F HN 0.175 nan 8.300 nan 0.000 0.547 148 L N 3.484 124.858 121.223 0.252 0.000 2.333 148 L HA 0.447 4.775 4.340 -0.019 0.000 0.280 148 L C -0.550 176.474 176.870 0.258 0.000 1.004 148 L CA -0.595 54.377 54.840 0.220 0.000 0.820 148 L CB 1.670 43.871 42.059 0.237 0.000 1.247 148 L HN 0.613 nan 8.230 nan 0.000 0.416 149 K N 2.371 122.895 120.400 0.206 0.000 2.259 149 K HA 0.784 5.092 4.320 -0.019 0.000 0.249 149 K C -1.131 175.531 176.600 0.103 0.000 0.942 149 K CA -0.895 55.522 56.287 0.217 0.000 0.816 149 K CB 1.934 34.590 32.500 0.261 0.000 1.155 149 K HN 0.143 nan 8.250 nan 0.000 0.428 150 V N 2.203 122.159 119.914 0.069 0.000 2.488 150 V HA 0.497 4.605 4.120 -0.019 0.000 0.277 150 V C 0.615 176.724 176.094 0.025 0.000 1.046 150 V CA 0.822 63.136 62.300 0.022 0.000 0.986 150 V CB 0.282 32.109 31.823 0.006 0.000 0.989 150 V HN 1.088 nan 8.190 nan 0.000 0.475 151 G N 3.708 112.516 108.800 0.014 0.000 2.947 151 G HA2 0.226 4.174 3.960 -0.019 0.000 0.115 151 G HA3 0.226 4.174 3.960 -0.019 0.000 0.115 151 G C -0.371 174.533 174.900 0.006 0.000 1.214 151 G CA -0.128 44.980 45.100 0.015 0.000 1.324 151 G HN 0.556 nan 8.290 nan 0.000 0.645 152 S N 0.799 116.506 115.700 0.012 0.000 2.601 152 S HA 0.627 5.086 4.470 -0.019 0.000 0.271 152 S C 0.689 175.294 174.600 0.008 0.000 1.305 152 S CA 0.197 58.402 58.200 0.009 0.000 1.022 152 S CB 1.334 64.543 63.200 0.014 0.000 0.940 152 S HN 1.244 nan 8.310 nan 0.000 0.525 153 A N 1.753 124.576 122.820 0.005 0.000 2.466 153 A HA 0.350 4.658 4.320 -0.019 0.000 0.238 153 A C 0.228 177.827 177.584 0.024 0.000 1.074 153 A CA -0.023 52.018 52.037 0.006 0.000 0.774 153 A CB -0.038 18.966 19.000 0.006 0.000 1.015 153 A HN 0.607 nan 8.150 nan 0.000 0.498 154 K N 2.691 123.112 120.400 0.036 0.000 2.347 154 K HA 0.457 4.766 4.320 -0.019 0.000 0.262 154 K C -2.337 174.312 176.600 0.081 0.000 1.052 154 K CA -2.089 54.236 56.287 0.064 0.000 0.946 154 K CB 1.165 33.719 32.500 0.089 0.000 1.220 154 K HN 0.283 nan 8.250 nan 0.000 0.450 155 P HA -0.136 nan 4.420 nan 0.000 0.215 155 P C 0.985 178.356 177.300 0.118 0.000 1.157 155 P CA 1.322 64.468 63.100 0.076 0.000 0.874 155 P CB 0.202 31.934 31.700 0.054 0.000 0.790 156 G N -0.498 108.377 108.800 0.126 0.000 2.501 156 G HA2 -0.224 3.724 3.960 -0.019 0.000 0.220 156 G HA3 -0.224 3.724 3.960 -0.019 0.000 0.220 156 G C 1.316 176.421 174.900 0.342 0.000 1.114 156 G CA 0.415 45.621 45.100 0.177 0.000 0.757 156 G HN 0.258 nan 8.290 nan 0.000 0.559 157 L N -0.340 121.061 121.223 0.297 0.000 2.477 157 L HA 0.317 4.646 4.340 -0.019 0.000 0.220 157 L C 2.419 179.455 176.870 0.277 0.000 1.106 157 L CA 1.105 56.155 54.840 0.350 0.000 0.851 157 L CB -0.060 42.154 42.059 0.259 0.000 0.994 157 L HN 0.188 nan 8.230 nan 0.000 0.462 158 Q N 0.351 120.275 119.800 0.208 0.000 2.135 158 Q HA -0.233 4.096 4.340 -0.019 0.000 0.204 158 Q C 2.122 178.223 176.000 0.169 0.000 0.981 158 Q CA 1.888 57.778 55.803 0.145 0.000 0.856 158 Q CB -0.109 28.690 28.738 0.102 0.000 0.902 158 Q HN 0.483 nan 8.270 nan 0.000 0.425 159 K N -1.084 119.472 120.400 0.261 0.000 2.103 159 K HA -0.128 4.180 4.320 -0.019 0.000 0.207 159 K C 1.889 178.671 176.600 0.304 0.000 1.048 159 K CA 1.460 57.924 56.287 0.295 0.000 0.930 159 K CB -0.041 32.699 32.500 0.400 0.000 0.716 159 K HN 0.100 nan 8.250 nan 0.000 0.444 160 V N 0.400 120.462 119.914 0.246 0.000 2.323 160 V HA -0.184 3.924 4.120 -0.019 0.000 0.244 160 V C 2.191 178.207 176.094 -0.131 0.000 1.041 160 V CA 1.223 63.526 62.300 0.005 0.000 1.025 160 V CB -0.149 31.699 31.823 0.041 0.000 0.656 160 V HN 0.068 nan 8.190 nan 0.000 0.451 161 V N 0.442 120.339 119.914 -0.027 0.000 2.287 161 V HA -0.299 3.810 4.120 -0.019 0.000 0.248 161 V C 2.281 178.314 176.094 -0.102 0.000 1.053 161 V CA 2.337 64.594 62.300 -0.071 0.000 1.027 161 V CB -0.688 31.135 31.823 0.000 0.000 0.646 161 V HN 0.572 nan 8.190 nan 0.000 0.447 162 D N -0.728 119.649 120.400 -0.038 0.000 2.218 162 D HA -0.116 4.512 4.640 -0.019 0.000 0.204 162 D C 1.904 178.168 176.300 -0.060 0.000 0.976 162 D CA 1.068 55.050 54.000 -0.029 0.000 0.853 162 D CB -0.049 40.764 40.800 0.022 0.000 0.939 162 D HN 0.367 nan 8.370 nan 0.000 0.481 163 V N 0.487 120.343 119.914 -0.097 0.000 3.406 163 V HA -0.002 4.106 4.120 -0.019 0.000 0.263 163 V C 2.155 178.102 176.094 -0.245 0.000 1.172 163 V CA 0.289 62.508 62.300 -0.136 0.000 1.140 163 V CB -0.083 31.672 31.823 -0.114 0.000 0.784 163 V HN 0.153 nan 8.190 nan 0.000 0.467 164 L N -0.331 120.698 121.223 -0.323 0.000 2.081 164 L HA -0.208 4.121 4.340 -0.019 0.000 0.212 164 L C 2.304 179.027 176.870 -0.244 0.000 1.080 164 L CA 1.847 56.454 54.840 -0.388 0.000 0.754 164 L CB -0.725 41.066 42.059 -0.447 0.000 0.893 164 L HN 0.345 nan 8.230 nan 0.000 0.433 165 D N -0.281 120.019 120.400 -0.167 0.000 2.149 165 D HA -0.154 4.475 4.640 -0.019 0.000 0.198 165 D C 2.296 178.535 176.300 -0.102 0.000 0.990 165 D CA 1.386 55.319 54.000 -0.112 0.000 0.839 165 D CB 0.039 40.792 40.800 -0.079 0.000 0.948 165 D HN 0.200 nan 8.370 nan 0.000 0.460 166 S N -0.051 115.582 115.700 -0.112 0.000 2.481 166 S HA -0.017 4.441 4.470 -0.019 0.000 0.231 166 S C 1.616 176.154 174.600 -0.104 0.000 0.996 166 S CA 0.221 58.365 58.200 -0.093 0.000 0.942 166 S CB 0.089 63.238 63.200 -0.085 0.000 0.768 166 S HN 0.462 nan 8.310 nan 0.000 0.520 167 I N -1.796 118.690 120.570 -0.140 0.000 3.241 167 I HA 0.462 4.621 4.170 -0.019 0.000 0.333 167 I C 0.924 176.969 176.117 -0.120 0.000 1.534 167 I CA -0.466 60.755 61.300 -0.132 0.000 0.979 167 I CB 0.361 38.257 38.000 -0.173 0.000 1.497 167 I HN -0.146 nan 8.210 nan 0.000 0.530 168 K N 1.656 121.996 120.400 -0.100 0.000 2.103 168 K HA -0.084 4.224 4.320 -0.019 0.000 0.207 168 K C 0.948 177.517 176.600 -0.050 0.000 1.048 168 K CA 1.984 58.224 56.287 -0.079 0.000 0.930 168 K CB 0.020 32.485 32.500 -0.059 0.000 0.716 168 K HN 0.723 nan 8.250 nan 0.000 0.444 169 T N -1.852 112.678 114.554 -0.041 0.000 2.948 169 T HA 0.241 4.580 4.350 -0.019 0.000 0.285 169 T C -0.541 174.145 174.700 -0.023 0.000 1.019 169 T CA -1.093 60.995 62.100 -0.021 0.000 1.013 169 T CB 1.695 70.557 68.868 -0.011 0.000 1.117 169 T HN 0.055 nan 8.240 nan 0.000 0.533 170 K N 0.049 120.444 120.400 -0.008 0.000 2.416 170 K HA 0.379 4.687 4.320 -0.019 0.000 0.283 170 K C 1.298 177.884 176.600 -0.024 0.000 1.037 170 K CA 0.990 57.269 56.287 -0.014 0.000 0.995 170 K CB -0.442 32.061 32.500 0.004 0.000 0.938 170 K HN 1.102 nan 8.250 nan 0.000 0.475 171 G N 3.193 111.972 108.800 -0.036 0.000 2.213 171 G HA2 -0.195 3.754 3.960 -0.019 0.000 0.236 171 G HA3 -0.195 3.754 3.960 -0.019 0.000 0.236 171 G C -0.304 174.572 174.900 -0.040 0.000 0.991 171 G CA -0.249 44.830 45.100 -0.035 0.000 0.629 171 G HN 0.549 nan 8.290 nan 0.000 0.517 172 K N 1.315 121.688 120.400 -0.045 0.000 2.237 172 K HA 0.606 4.915 4.320 -0.019 0.000 0.270 172 K C 0.427 176.988 176.600 -0.065 0.000 1.015 172 K CA 0.633 56.889 56.287 -0.052 0.000 0.949 172 K CB 1.542 34.008 32.500 -0.057 0.000 0.976 172 K HN 0.893 nan 8.250 nan 0.000 0.472 173 S N -0.843 114.819 115.700 -0.064 0.000 2.579 173 S HA 0.829 5.288 4.470 -0.019 0.000 0.272 173 S C -1.398 173.164 174.600 -0.063 0.000 1.141 173 S CA -1.020 57.137 58.200 -0.073 0.000 0.843 173 S CB 2.139 65.303 63.200 -0.061 0.000 1.122 173 S HN 0.686 nan 8.310 nan 0.000 0.468 174 A N 1.047 123.828 122.820 -0.066 0.000 2.547 174 A HA 0.676 4.985 4.320 -0.019 0.000 0.297 174 A C -1.398 176.192 177.584 0.009 0.000 1.056 174 A CA -0.812 51.205 52.037 -0.034 0.000 0.688 174 A CB 0.875 19.849 19.000 -0.044 0.000 1.282 174 A HN 0.775 nan 8.150 nan 0.000 0.400 175 D N 0.463 120.879 120.400 0.026 0.000 2.571 175 D HA 0.241 4.869 4.640 -0.019 0.000 0.231 175 D C -0.906 175.481 176.300 0.145 0.000 1.133 175 D CA 1.602 55.632 54.000 0.049 0.000 0.862 175 D CB 0.235 41.047 40.800 0.020 0.000 1.179 175 D HN 0.374 nan 8.370 nan 0.000 0.474 176 F N 1.696 121.592 119.950 -0.089 0.000 3.065 176 F HA 0.104 4.627 4.527 -0.007 0.000 0.383 176 F C -0.367 175.384 175.800 -0.082 0.000 1.259 176 F CA -0.517 57.426 58.000 -0.095 0.000 1.217 176 F CB 0.507 39.414 39.000 -0.154 0.000 2.042 176 F HN 0.136 nan 8.300 nan 0.000 0.641 177 T N -0.854 113.584 114.554 -0.194 0.000 2.943 177 T HA 0.414 4.752 4.350 -0.019 0.000 0.284 177 T C 0.278 174.857 174.700 -0.201 0.000 1.015 177 T CA -0.357 61.648 62.100 -0.159 0.000 1.042 177 T CB 1.479 70.302 68.868 -0.076 0.000 1.055 177 T HN 0.500 nan 8.240 nan 0.000 0.500 178 N N -1.098 117.535 118.700 -0.112 0.000 2.776 178 N HA -0.173 4.555 4.740 -0.019 0.000 0.249 178 N C -1.113 174.354 175.510 -0.071 0.000 1.111 178 N CA 0.446 53.452 53.050 -0.073 0.000 0.711 178 N CB -1.772 36.674 38.487 -0.067 0.000 1.065 178 N HN 0.671 nan 8.380 nan 0.000 0.556 179 F N 1.403 121.225 119.950 -0.214 0.000 2.410 179 F HA 0.390 4.910 4.527 -0.011 0.000 0.349 179 F C 0.025 175.891 175.800 0.110 0.000 1.117 179 F CA -1.003 56.918 58.000 -0.132 0.000 1.104 179 F CB 0.875 39.750 39.000 -0.209 0.000 1.122 179 F HN -0.047 nan 8.300 nan 0.000 0.483 180 D N 8.696 128.661 120.400 -0.725 0.000 2.427 180 D HA 0.266 4.895 4.640 -0.019 0.000 0.226 180 D C -1.717 174.243 176.300 -0.566 0.000 1.076 180 D CA -2.384 51.373 54.000 -0.404 0.000 0.849 180 D CB 1.740 42.393 40.800 -0.245 0.000 1.052 180 D HN 0.303 nan 8.370 nan 0.000 0.515 181 P HA -0.120 nan 4.420 nan 0.000 0.223 181 P C 1.084 178.399 177.300 0.026 0.000 1.144 181 P CA 0.524 63.645 63.100 0.035 0.000 0.783 181 P CB 0.421 32.137 31.700 0.027 0.000 0.771 182 R N -0.264 120.260 120.500 0.041 0.000 2.200 182 R HA -0.033 4.296 4.340 -0.019 0.000 0.234 182 R C 2.495 178.801 176.300 0.009 0.000 1.127 182 R CA 1.301 57.438 56.100 0.062 0.000 0.989 182 R CB -1.012 29.314 30.300 0.044 0.000 0.869 182 R HN 0.260 nan 8.270 nan 0.000 0.459 183 G N 0.282 109.057 108.800 -0.042 0.000 2.679 183 G HA2 -0.097 3.851 3.960 -0.019 0.000 0.212 183 G HA3 -0.097 3.851 3.960 -0.019 0.000 0.212 183 G C 1.133 176.067 174.900 0.056 0.000 1.137 183 G CA 0.143 45.238 45.100 -0.009 0.000 0.787 183 G HN 0.181 nan 8.290 nan 0.000 0.534 184 L N -0.073 121.188 121.223 0.062 0.000 2.640 184 L HA 0.397 4.726 4.340 -0.019 0.000 0.230 184 L C 0.555 177.450 176.870 0.042 0.000 1.123 184 L CA -0.246 54.640 54.840 0.076 0.000 0.900 184 L CB 0.092 42.170 42.059 0.031 0.000 1.146 184 L HN 0.020 nan 8.230 nan 0.000 0.484 185 L N 1.665 122.908 121.223 0.033 0.000 2.350 185 L HA 0.334 4.663 4.340 -0.019 0.000 0.275 185 L C -1.799 175.078 176.870 0.013 0.000 1.099 185 L CA -1.839 53.012 54.840 0.019 0.000 0.808 185 L CB 0.515 42.582 42.059 0.014 0.000 1.149 185 L HN -0.122 nan 8.230 nan 0.000 0.442 186 P HA 0.068 nan 4.420 nan 0.000 0.279 186 P C 0.210 177.501 177.300 -0.015 0.000 1.282 186 P CA -0.470 62.630 63.100 -0.001 0.000 0.788 186 P CB 0.855 32.550 31.700 -0.008 0.000 1.139 187 E N -0.279 119.910 120.200 -0.019 0.000 2.047 187 E HA -0.073 4.265 4.350 -0.019 0.000 0.191 187 E C 0.536 177.112 176.600 -0.039 0.000 0.987 187 E CA 0.659 57.044 56.400 -0.026 0.000 0.799 187 E CB -0.040 29.645 29.700 -0.025 0.000 0.752 187 E HN 0.380 nan 8.360 nan 0.000 0.449 188 S N -0.586 115.081 115.700 -0.054 0.000 2.617 188 S HA 0.302 4.760 4.470 -0.019 0.000 0.283 188 S C 0.308 174.868 174.600 -0.066 0.000 1.189 188 S CA -0.727 57.429 58.200 -0.074 0.000 1.036 188 S CB 1.023 64.153 63.200 -0.117 0.000 1.014 188 S HN 0.309 nan 8.310 nan 0.000 0.522 189 L N 2.643 123.836 121.223 -0.050 0.000 2.965 189 L HA 0.335 4.664 4.340 -0.019 0.000 0.254 189 L C -0.305 176.603 176.870 0.064 0.000 1.220 189 L CA -0.271 54.567 54.840 -0.002 0.000 1.023 189 L CB 0.060 42.117 42.059 -0.002 0.000 1.355 189 L HN 0.547 nan 8.230 nan 0.000 0.545 190 D N 1.225 121.582 120.400 -0.071 0.000 2.414 190 D HA 0.274 4.902 4.640 -0.019 0.000 0.242 190 D C -0.428 175.816 176.300 -0.093 0.000 1.129 190 D CA 0.640 54.544 54.000 -0.159 0.000 0.885 190 D CB 0.975 41.486 40.800 -0.480 0.000 1.198 190 D HN 0.123 nan 8.370 nan 0.000 0.437 191 Y N -1.483 118.778 120.300 -0.066 0.000 2.689 191 Y HA 0.640 5.179 4.550 -0.019 0.000 0.333 191 Y C -1.379 174.509 175.900 -0.019 0.000 1.190 191 Y CA -1.437 56.625 58.100 -0.064 0.000 1.063 191 Y CB 1.186 39.649 38.460 0.005 0.000 1.294 191 Y HN 0.226 nan 8.280 nan 0.000 0.466 192 W N 0.612 122.174 121.300 0.437 0.000 2.689 192 W HA 0.639 5.286 4.660 -0.020 0.000 0.340 192 W C -0.898 175.860 176.519 0.399 0.000 1.060 192 W CA -0.778 56.752 57.345 0.309 0.000 1.218 192 W CB 2.332 31.945 29.460 0.255 0.000 1.410 192 W HN 0.692 nan 8.180 nan 0.000 0.528 193 T N 2.743 117.643 114.554 0.576 0.000 2.993 193 T HA 0.617 4.955 4.350 -0.019 0.000 0.312 193 T C -1.772 173.188 174.700 0.432 0.000 1.115 193 T CA -0.234 62.125 62.100 0.432 0.000 1.027 193 T CB 1.193 70.268 68.868 0.345 0.000 1.116 193 T HN 0.319 nan 8.240 nan 0.000 0.464 194 Y N 2.048 122.481 120.300 0.221 0.000 2.641 194 Y HA 0.750 5.288 4.550 -0.020 0.000 0.333 194 Y C -3.311 172.720 175.900 0.219 0.000 1.174 194 Y CA -2.622 55.587 58.100 0.183 0.000 1.057 194 Y CB 0.627 39.179 38.460 0.155 0.000 1.322 194 Y HN 0.393 nan 8.280 nan 0.000 0.457 195 P HA 0.500 nan 4.420 nan 0.000 0.287 195 P C -0.305 177.062 177.300 0.112 0.000 1.294 195 P CA 0.397 63.520 63.100 0.040 0.000 0.776 195 P CB 1.482 33.244 31.700 0.104 0.000 0.889 196 G N 1.608 110.454 108.800 0.076 0.000 3.085 196 G HA2 0.690 4.638 3.960 -0.019 0.000 0.264 196 G HA3 0.690 4.638 3.960 -0.019 0.000 0.264 196 G C -0.930 174.125 174.900 0.259 0.000 1.206 196 G CA -0.452 44.832 45.100 0.306 0.000 0.809 196 G HN 0.577 nan 8.290 nan 0.000 0.592 197 S N -1.623 114.311 115.700 0.391 0.000 2.806 197 S HA 0.736 5.195 4.470 -0.019 0.000 0.306 197 S C -0.572 174.245 174.600 0.361 0.000 1.167 197 S CA -0.774 57.584 58.200 0.264 0.000 0.847 197 S CB 0.965 64.275 63.200 0.184 0.000 1.216 197 S HN 0.576 nan 8.310 nan 0.000 0.532 198 L N 1.477 122.812 121.223 0.187 0.000 2.436 198 L HA 0.321 4.650 4.340 -0.019 0.000 0.265 198 L C 1.444 178.447 176.870 0.222 0.000 1.168 198 L CA -0.617 54.345 54.840 0.204 0.000 0.815 198 L CB 1.064 43.169 42.059 0.077 0.000 1.109 198 L HN 0.759 nan 8.230 nan 0.000 0.462 199 V N -2.257 117.832 119.914 0.292 0.000 3.649 199 V HA 0.119 4.228 4.120 -0.019 0.000 0.275 199 V C 0.664 176.879 176.094 0.202 0.000 1.281 199 V CA 0.469 62.920 62.300 0.253 0.000 1.143 199 V CB -0.433 31.538 31.823 0.247 0.000 0.892 199 V HN 0.888 nan 8.190 nan 0.000 0.441 200 T N -3.029 111.506 114.554 -0.032 0.000 2.906 200 T HA 0.669 5.007 4.350 -0.019 0.000 0.295 200 T C -3.282 170.885 174.700 -0.889 0.000 1.075 200 T CA -2.274 59.495 62.100 -0.551 0.000 1.005 200 T CB 2.053 70.686 68.868 -0.392 0.000 1.136 200 T HN 0.040 nan 8.240 nan 0.000 0.498 201 P HA 0.107 nan 4.420 nan 0.000 0.266 201 P C -1.620 175.055 177.300 -1.041 0.000 1.186 201 P CA -0.934 61.086 63.100 -1.800 0.000 0.767 201 P CB -0.003 29.898 31.700 -2.999 0.000 0.820 202 P HA -0.064 nan 4.420 nan 0.000 0.236 202 P C 0.318 177.365 177.300 -0.422 0.000 1.172 202 P CA 0.577 63.313 63.100 -0.608 0.000 0.759 202 P CB -0.298 31.294 31.700 -0.179 0.000 0.843 203 L N -3.161 117.824 121.223 -0.398 0.000 3.839 203 L HA -0.211 4.117 4.340 -0.019 0.000 0.416 203 L C 0.424 177.258 176.870 -0.061 0.000 1.195 203 L CA 0.020 54.751 54.840 -0.182 0.000 0.946 203 L CB -2.385 39.575 42.059 -0.166 0.000 1.891 203 L HN 0.074 nan 8.230 nan 0.000 0.963 204 L N 0.834 122.016 121.223 -0.067 0.000 2.525 204 L HA -0.013 4.316 4.340 -0.019 0.000 0.278 204 L C 1.263 178.131 176.870 -0.003 0.000 1.218 204 L CA 0.463 55.281 54.840 -0.038 0.000 0.878 204 L CB 0.145 42.162 42.059 -0.069 0.000 1.127 204 L HN 0.188 nan 8.230 nan 0.000 0.492 205 E N 2.831 123.036 120.200 0.008 0.000 2.122 205 E HA 0.076 4.415 4.350 -0.019 0.000 0.288 205 E C 0.271 176.874 176.600 0.005 0.000 1.260 205 E CA -0.230 56.190 56.400 0.034 0.000 1.344 205 E CB 0.067 29.797 29.700 0.051 0.000 1.337 205 E HN 0.733 nan 8.360 nan 0.000 0.484 206 C N -1.431 117.857 119.300 -0.021 0.000 3.386 206 C HA 0.391 4.839 4.460 -0.019 0.000 0.279 206 C C 0.485 175.440 174.990 -0.058 0.000 1.508 206 C CA -0.630 58.361 59.018 -0.046 0.000 1.801 206 C CB -0.992 26.691 27.740 -0.094 0.000 2.798 206 C HN 0.147 nan 8.230 nan 0.000 0.605 207 V N 1.905 121.763 119.914 -0.094 0.000 2.483 207 V HA 0.497 4.605 4.120 -0.019 0.000 0.295 207 V C 0.137 176.069 176.094 -0.269 0.000 1.035 207 V CA 0.343 62.494 62.300 -0.249 0.000 0.896 207 V CB 1.723 33.255 31.823 -0.486 0.000 0.986 207 V HN 0.440 nan 8.190 nan 0.000 0.447 208 T N 4.135 118.485 114.554 -0.340 0.000 2.801 208 T HA 0.345 4.684 4.350 -0.019 0.000 0.306 208 T C -0.651 173.801 174.700 -0.414 0.000 1.020 208 T CA -0.092 61.836 62.100 -0.288 0.000 0.948 208 T CB 0.149 68.874 68.868 -0.239 0.000 0.962 208 T HN 0.573 nan 8.240 nan 0.000 0.465 209 W N 3.464 124.546 121.300 -0.364 0.000 2.315 209 W HA 0.591 5.237 4.660 -0.023 0.000 0.316 209 W C 0.019 176.422 176.519 -0.193 0.000 1.211 209 W CA -0.843 56.306 57.345 -0.326 0.000 1.201 209 W CB 0.660 29.808 29.460 -0.520 0.000 1.184 209 W HN 0.451 nan 8.180 nan 0.000 0.544 210 I N 4.612 125.257 120.570 0.126 0.000 2.495 210 I HA 0.176 4.334 4.170 -0.019 0.000 0.277 210 I C -0.805 175.404 176.117 0.152 0.000 1.045 210 I CA -0.878 60.453 61.300 0.051 0.000 1.135 210 I CB 0.681 38.535 38.000 -0.243 0.000 1.241 210 I HN -0.066 nan 8.210 nan 0.000 0.469 211 V N 6.669 126.738 119.914 0.258 0.000 2.364 211 V HA 0.345 4.454 4.120 -0.019 0.000 0.272 211 V C 0.447 176.706 176.094 0.277 0.000 1.036 211 V CA -0.565 61.858 62.300 0.206 0.000 0.880 211 V CB 1.190 33.125 31.823 0.187 0.000 0.991 211 V HN 0.493 nan 8.190 nan 0.000 0.460 212 L N 4.254 125.542 121.223 0.110 0.000 2.426 212 L HA 0.292 4.621 4.340 -0.019 0.000 0.271 212 L C 1.641 178.571 176.870 0.100 0.000 1.169 212 L CA -0.077 54.803 54.840 0.067 0.000 0.836 212 L CB 0.507 42.569 42.059 0.005 0.000 1.112 212 L HN 0.685 nan 8.230 nan 0.000 0.465 213 K N 2.015 122.330 120.400 -0.142 0.000 2.062 213 K HA -0.082 4.227 4.320 -0.019 0.000 0.205 213 K C 0.681 177.277 176.600 -0.007 0.000 1.051 213 K CA 0.883 57.021 56.287 -0.249 0.000 0.941 213 K CB 0.244 32.238 32.500 -0.845 0.000 0.719 213 K HN 0.634 nan 8.250 nan 0.000 0.440 214 E N 2.366 122.523 120.200 -0.071 0.000 2.152 214 E HA 0.135 4.473 4.350 -0.019 0.000 0.285 214 E C -2.404 174.209 176.600 0.023 0.000 1.043 214 E CA -2.460 53.924 56.400 -0.027 0.000 0.839 214 E CB 1.015 30.675 29.700 -0.065 0.000 1.069 214 E HN 0.097 nan 8.360 nan 0.000 0.399 215 P HA 0.213 nan 4.420 nan 0.000 0.278 215 P C -0.285 177.042 177.300 0.045 0.000 1.258 215 P CA -0.412 62.705 63.100 0.028 0.000 0.811 215 P CB 0.895 32.554 31.700 -0.067 0.000 1.063 216 I N -1.756 118.852 120.570 0.063 0.000 2.707 216 I HA 0.655 4.814 4.170 -0.019 0.000 0.309 216 I C -0.102 176.064 176.117 0.082 0.000 1.001 216 I CA -0.933 60.408 61.300 0.068 0.000 1.129 216 I CB 2.041 40.087 38.000 0.078 0.000 1.308 216 I HN 0.303 nan 8.210 nan 0.000 0.466 217 S N 4.308 120.049 115.700 0.068 0.000 2.537 217 S HA 0.840 5.298 4.470 -0.019 0.000 0.301 217 S C -0.369 174.257 174.600 0.043 0.000 1.092 217 S CA -0.480 57.757 58.200 0.062 0.000 1.048 217 S CB 1.763 64.994 63.200 0.052 0.000 1.053 217 S HN 1.049 nan 8.310 nan 0.000 0.501 218 V N -0.330 119.596 119.914 0.019 0.000 3.040 218 V HA 0.891 5.000 4.120 -0.019 0.000 0.312 218 V C 0.007 176.077 176.094 -0.041 0.000 1.115 218 V CA -0.734 61.552 62.300 -0.024 0.000 0.998 218 V CB 1.259 33.030 31.823 -0.086 0.000 1.042 218 V HN 1.201 nan 8.190 nan 0.000 0.433 219 S N 1.048 116.715 115.700 -0.055 0.000 2.632 219 S HA 0.332 4.791 4.470 -0.019 0.000 0.267 219 S C 1.390 175.938 174.600 -0.087 0.000 1.276 219 S CA 0.314 58.484 58.200 -0.051 0.000 0.998 219 S CB 1.304 64.481 63.200 -0.039 0.000 0.953 219 S HN 1.622 nan 8.310 nan 0.000 0.547 220 S N 0.965 116.627 115.700 -0.063 0.000 2.382 220 S HA -0.169 4.290 4.470 -0.019 0.000 0.228 220 S C 1.803 176.349 174.600 -0.090 0.000 1.027 220 S CA 1.476 59.635 58.200 -0.068 0.000 0.991 220 S CB -0.808 62.370 63.200 -0.038 0.000 0.823 220 S HN 0.813 nan 8.310 nan 0.000 0.469 221 E N 1.042 121.196 120.200 -0.076 0.000 2.150 221 E HA -0.180 4.159 4.350 -0.019 0.000 0.193 221 E C 2.105 178.637 176.600 -0.113 0.000 0.985 221 E CA 0.932 57.286 56.400 -0.076 0.000 0.814 221 E CB -0.708 28.963 29.700 -0.049 0.000 0.752 221 E HN 0.686 nan 8.360 nan 0.000 0.466 222 Q N 0.746 120.457 119.800 -0.148 0.000 1.990 222 Q HA -0.067 4.261 4.340 -0.019 0.000 0.200 222 Q C 2.479 178.227 176.000 -0.420 0.000 0.980 222 Q CA 1.545 57.218 55.803 -0.217 0.000 0.832 222 Q CB -0.236 28.389 28.738 -0.188 0.000 0.897 222 Q HN 0.211 nan 8.270 nan 0.000 0.427 223 V N 1.034 120.642 119.914 -0.510 0.000 2.490 223 V HA -0.228 3.880 4.120 -0.019 0.000 0.250 223 V C 2.007 177.851 176.094 -0.417 0.000 1.061 223 V CA 1.334 63.188 62.300 -0.744 0.000 1.064 223 V CB -0.340 31.187 31.823 -0.494 0.000 0.670 223 V HN 0.368 nan 8.190 nan 0.000 0.461 224 L N -0.382 120.707 121.223 -0.223 0.000 2.042 224 L HA -0.226 4.102 4.340 -0.019 0.000 0.210 224 L C 2.697 179.517 176.870 -0.083 0.000 1.076 224 L CA 2.156 56.934 54.840 -0.104 0.000 0.749 224 L CB -0.459 41.558 42.059 -0.069 0.000 0.893 224 L HN 0.328 nan 8.230 nan 0.000 0.432 225 K N -0.967 119.372 120.400 -0.101 0.000 2.209 225 K HA -0.166 4.143 4.320 -0.019 0.000 0.204 225 K C 1.965 178.537 176.600 -0.045 0.000 1.048 225 K CA 1.083 57.332 56.287 -0.065 0.000 0.940 225 K CB -0.120 32.339 32.500 -0.069 0.000 0.729 225 K HN 0.111 nan 8.250 nan 0.000 0.451 226 F N 1.383 121.078 119.950 -0.425 0.000 2.171 226 F HA -0.089 4.434 4.527 -0.006 0.000 0.300 226 F C 1.961 177.535 175.800 -0.376 0.000 1.090 226 F CA 1.105 58.677 58.000 -0.714 0.000 1.293 226 F CB -0.424 37.762 39.000 -1.357 0.000 1.013 226 F HN -0.082 nan 8.300 nan 0.000 0.486 227 R N 0.066 120.600 120.500 0.057 0.000 2.339 227 R HA -0.064 4.264 4.340 -0.019 0.000 0.199 227 R C 1.474 177.856 176.300 0.136 0.000 1.018 227 R CA 0.500 56.748 56.100 0.248 0.000 1.036 227 R CB -0.194 30.218 30.300 0.187 0.000 0.899 227 R HN 0.248 nan 8.270 nan 0.000 0.473 228 K N -0.071 120.363 120.400 0.055 0.000 2.404 228 K HA 0.073 4.381 4.320 -0.019 0.000 0.194 228 K C -0.106 176.494 176.600 -0.000 0.000 1.023 228 K CA -0.114 56.183 56.287 0.016 0.000 1.094 228 K CB 0.341 32.831 32.500 -0.016 0.000 0.841 228 K HN -0.070 nan 8.250 nan 0.000 0.523 229 L N 1.447 122.682 121.223 0.020 0.000 2.453 229 L HA 0.095 4.423 4.340 -0.019 0.000 0.261 229 L C -0.054 176.792 176.870 -0.039 0.000 1.179 229 L CA 0.389 55.226 54.840 -0.004 0.000 0.813 229 L CB 0.531 42.632 42.059 0.069 0.000 1.110 229 L HN 0.096 nan 8.230 nan 0.000 0.466 230 N N 1.158 119.828 118.700 -0.051 0.000 2.314 230 N HA 0.267 4.996 4.740 -0.019 0.000 0.304 230 N C 0.007 175.500 175.510 -0.029 0.000 1.073 230 N CA -0.605 52.420 53.050 -0.042 0.000 0.822 230 N CB 1.455 39.946 38.487 0.007 0.000 1.280 230 N HN 0.356 nan 8.380 nan 0.000 0.489 231 F N 0.564 120.540 119.950 0.043 0.000 2.270 231 F HA -0.028 4.467 4.527 -0.054 0.000 0.295 231 F C 1.718 177.515 175.800 -0.005 0.000 1.087 231 F CA 0.213 58.226 58.000 0.022 0.000 1.365 231 F CB -0.198 38.819 39.000 0.029 0.000 1.056 231 F HN 0.504 nan 8.300 nan 0.000 0.506 232 N N 0.965 119.784 118.700 0.198 0.000 2.371 232 N HA 0.106 4.834 4.740 -0.019 0.000 0.243 232 N C 0.388 175.929 175.510 0.052 0.000 1.287 232 N CA 0.442 53.550 53.050 0.098 0.000 0.911 232 N CB 0.678 39.213 38.487 0.081 0.000 1.142 232 N HN 0.122 nan 8.380 nan 0.000 0.451 233 G N -0.630 108.187 108.800 0.028 0.000 2.477 233 G HA2 0.136 4.085 3.960 -0.019 0.000 0.304 233 G HA3 0.136 4.085 3.960 -0.019 0.000 0.304 233 G C -0.490 174.415 174.900 0.008 0.000 1.175 233 G CA -0.616 44.490 45.100 0.010 0.000 0.907 233 G HN 0.761 nan 8.290 nan 0.000 0.509 234 E N -0.349 119.850 120.200 -0.001 0.000 2.465 234 E HA 0.319 4.658 4.350 -0.019 0.000 0.260 234 E C 1.217 177.817 176.600 -0.001 0.000 0.980 234 E CA 0.900 57.298 56.400 -0.003 0.000 0.927 234 E CB 0.018 29.712 29.700 -0.009 0.000 0.934 234 E HN 1.090 nan 8.360 nan 0.000 0.459 235 G N 3.637 112.438 108.800 0.001 0.000 2.176 235 G HA2 -0.276 3.672 3.960 -0.019 0.000 0.252 235 G HA3 -0.276 3.672 3.960 -0.019 0.000 0.252 235 G C -0.326 174.577 174.900 0.005 0.000 1.024 235 G CA 0.509 45.610 45.100 0.002 0.000 0.755 235 G HN 0.588 nan 8.290 nan 0.000 0.507 236 E N -0.008 120.198 120.200 0.009 0.000 2.320 236 E HA 0.517 4.855 4.350 -0.019 0.000 0.264 236 E C -2.580 174.032 176.600 0.020 0.000 0.923 236 E CA -2.402 54.005 56.400 0.013 0.000 0.796 236 E CB 1.684 31.393 29.700 0.015 0.000 1.262 236 E HN 0.081 nan 8.360 nan 0.000 0.428 237 P HA -0.062 nan 4.420 nan 0.000 0.262 237 P C -0.686 176.640 177.300 0.043 0.000 1.182 237 P CA 0.311 63.428 63.100 0.029 0.000 0.761 237 P CB 0.381 32.097 31.700 0.027 0.000 0.795 238 E N 2.090 122.315 120.200 0.043 0.000 2.324 238 E HA 0.032 4.370 4.350 -0.019 0.000 0.271 238 E C -0.394 176.254 176.600 0.079 0.000 1.028 238 E CA -0.103 56.329 56.400 0.054 0.000 0.890 238 E CB 0.331 30.055 29.700 0.040 0.000 1.004 238 E HN 0.372 nan 8.360 nan 0.000 0.431 239 E N 5.619 125.886 120.200 0.112 0.000 2.235 239 E HA 0.188 4.527 4.350 -0.019 0.000 0.252 239 E C -0.776 175.920 176.600 0.160 0.000 0.886 239 E CA -0.582 55.925 56.400 0.179 0.000 0.767 239 E CB 0.768 30.625 29.700 0.261 0.000 1.205 239 E HN 0.563 nan 8.360 nan 0.000 0.421 240 L N 4.050 125.336 121.223 0.105 0.000 2.485 240 L HA 0.123 4.452 4.340 -0.019 0.000 0.275 240 L C 0.817 177.575 176.870 -0.186 0.000 1.207 240 L CA 0.460 55.306 54.840 0.010 0.000 0.855 240 L CB 0.438 42.535 42.059 0.062 0.000 1.114 240 L HN 0.581 nan 8.230 nan 0.000 0.485 241 M N 5.864 125.216 119.600 -0.413 0.000 2.319 241 M HA 0.360 4.828 4.480 -0.019 0.000 0.343 241 M C -0.878 175.240 176.300 -0.305 0.000 1.364 241 M CA -0.392 54.328 55.300 -0.966 0.000 1.292 241 M CB 0.013 32.230 32.600 -0.638 0.000 1.432 241 M HN 0.450 nan 8.290 nan 0.000 0.448 242 V N 1.008 120.750 119.914 -0.285 0.000 3.114 242 V HA 0.559 4.668 4.120 -0.019 0.000 0.308 242 V C -0.414 175.630 176.094 -0.083 0.000 1.168 242 V CA -0.925 61.330 62.300 -0.076 0.000 1.015 242 V CB 1.950 33.869 31.823 0.160 0.000 1.050 242 V HN 0.762 nan 8.190 nan 0.000 0.433 243 D N 2.072 122.448 120.400 -0.041 0.000 2.723 243 D HA -0.154 4.474 4.640 -0.019 0.000 0.236 243 D C 0.303 176.292 176.300 -0.518 0.000 1.138 243 D CA 1.388 55.341 54.000 -0.079 0.000 0.676 243 D CB -0.911 39.847 40.800 -0.069 0.000 1.069 243 D HN 1.070 nan 8.370 nan 0.000 0.430 244 N N 0.505 118.874 118.700 -0.552 0.000 3.091 244 N HA 0.058 4.786 4.740 -0.019 0.000 0.301 244 N C 0.132 175.352 175.510 -0.483 0.000 1.325 244 N CA -0.430 51.925 53.050 -1.158 0.000 1.143 244 N CB -0.536 37.511 38.487 -0.733 0.000 1.450 244 N HN 0.506 nan 8.380 nan 0.000 0.542 245 W N -0.596 120.570 121.300 -0.223 0.000 2.902 245 W HA 0.588 5.237 4.660 -0.019 0.000 0.346 245 W C -0.744 175.931 176.519 0.260 0.000 1.139 245 W CA -1.100 56.321 57.345 0.125 0.000 1.139 245 W CB 0.902 30.418 29.460 0.094 0.000 1.439 245 W HN -0.117 nan 8.180 nan 0.000 0.558 246 R N 2.160 122.972 120.500 0.520 0.000 2.637 246 R HA 0.495 4.823 4.340 -0.019 0.000 0.291 246 R C -2.497 174.001 176.300 0.331 0.000 0.963 246 R CA -1.720 54.545 56.100 0.276 0.000 0.901 246 R CB 2.031 32.463 30.300 0.221 0.000 1.160 246 R HN 0.069 nan 8.270 nan 0.000 0.457 247 P HA 0.046 nan 4.420 nan 0.000 0.269 247 P C -0.961 176.385 177.300 0.078 0.000 1.209 247 P CA -0.119 63.094 63.100 0.189 0.000 0.776 247 P CB 0.782 32.536 31.700 0.090 0.000 0.876 248 A N 3.248 126.094 122.820 0.043 0.000 2.531 248 A HA 0.138 4.447 4.320 -0.019 0.000 0.236 248 A C 0.357 177.925 177.584 -0.028 0.000 1.062 248 A CA 0.171 52.193 52.037 -0.025 0.000 0.760 248 A CB -0.279 18.696 19.000 -0.042 0.000 0.995 248 A HN 0.458 nan 8.150 nan 0.000 0.501 249 Q N 0.682 120.457 119.800 -0.042 0.000 2.240 249 Q HA 0.497 4.825 4.340 -0.019 0.000 0.260 249 Q C -2.547 173.429 176.000 -0.039 0.000 1.018 249 Q CA -2.054 53.733 55.803 -0.027 0.000 0.898 249 Q CB 0.194 28.933 28.738 0.002 0.000 1.301 249 Q HN 0.491 nan 8.270 nan 0.000 0.469 250 P HA 0.036 nan 4.420 nan 0.000 0.271 250 P C 0.422 177.707 177.300 -0.026 0.000 1.220 250 P CA -0.256 62.827 63.100 -0.029 0.000 0.768 250 P CB 0.510 32.199 31.700 -0.018 0.000 0.848 251 L N 3.494 124.690 121.223 -0.044 0.000 2.217 251 L HA -0.013 4.316 4.340 -0.019 0.000 0.211 251 L C 0.447 177.316 176.870 -0.001 0.000 1.107 251 L CA 1.142 55.954 54.840 -0.045 0.000 0.783 251 L CB -1.128 40.882 42.059 -0.082 0.000 0.919 251 L HN 0.381 nan 8.230 nan 0.000 0.442 252 K N 1.692 122.091 120.400 -0.000 0.000 3.730 252 K HA -0.336 3.972 4.320 -0.019 0.000 0.276 252 K C 0.830 177.443 176.600 0.021 0.000 0.904 252 K CA 0.710 57.004 56.287 0.011 0.000 0.741 252 K CB -1.917 30.596 32.500 0.022 0.000 1.542 252 K HN 0.882 nan 8.250 nan 0.000 0.446 253 N N -2.197 116.512 118.700 0.015 0.000 2.430 253 N HA -0.300 4.428 4.740 -0.019 0.000 0.206 253 N C -0.256 175.273 175.510 0.032 0.000 1.257 253 N CA 1.123 54.186 53.050 0.022 0.000 2.683 253 N CB -0.871 37.631 38.487 0.025 0.000 0.842 253 N HN 0.405 nan 8.380 nan 0.000 0.455 254 R N 1.972 122.501 120.500 0.049 0.000 2.767 254 R HA -0.002 4.326 4.340 -0.019 0.000 0.264 254 R C 0.123 176.456 176.300 0.055 0.000 0.987 254 R CA 0.985 57.130 56.100 0.076 0.000 1.114 254 R CB 0.107 30.483 30.300 0.128 0.000 0.976 254 R HN 0.452 nan 8.270 nan 0.000 0.437 255 Q N 1.869 121.717 119.800 0.079 0.000 2.340 255 Q HA 0.365 4.693 4.340 -0.019 0.000 0.268 255 Q C -1.118 174.945 176.000 0.106 0.000 1.031 255 Q CA -0.605 55.236 55.803 0.064 0.000 0.804 255 Q CB 1.399 30.171 28.738 0.057 0.000 1.286 255 Q HN 0.495 nan 8.270 nan 0.000 0.448 256 I N 3.942 124.554 120.570 0.070 0.000 2.304 256 I HA 0.317 4.475 4.170 -0.019 0.000 0.291 256 I C -0.325 175.869 176.117 0.129 0.000 1.018 256 I CA -0.467 60.902 61.300 0.114 0.000 1.260 256 I CB 1.121 39.119 38.000 -0.003 0.000 1.390 256 I HN 0.387 nan 8.210 nan 0.000 0.475 257 K N 5.067 125.575 120.400 0.181 0.000 2.123 257 K HA 0.800 5.109 4.320 -0.019 0.000 0.259 257 K C -0.581 176.104 176.600 0.141 0.000 0.960 257 K CA -0.624 55.730 56.287 0.112 0.000 0.872 257 K CB 2.214 34.755 32.500 0.068 0.000 1.079 257 K HN 0.672 nan 8.250 nan 0.000 0.440 258 A N 0.645 123.447 122.820 -0.030 0.000 2.350 258 A HA 0.323 4.631 4.320 -0.019 0.000 0.324 258 A C 0.508 177.859 177.584 -0.388 0.000 1.118 258 A CA -0.693 51.183 52.037 -0.269 0.000 0.783 258 A CB 1.161 19.841 19.000 -0.533 0.000 1.236 258 A HN 0.760 nan 8.150 nan 0.000 0.457 259 S N 0.494 115.888 115.700 -0.510 0.000 2.575 259 S HA 0.340 4.799 4.470 -0.019 0.000 0.215 259 S C 0.220 174.849 174.600 0.048 0.000 0.966 259 S CA 0.270 58.209 58.200 -0.434 0.000 0.911 259 S CB -0.797 61.811 63.200 -0.987 0.000 0.780 259 S HN 1.060 nan 8.310 nan 0.000 0.514 260 F N 0.000 119.976 119.950 0.043 0.000 2.286 260 F HA 0.000 4.515 4.527 -0.020 0.000 0.279 260 F CA 0.000 58.036 58.000 0.060 0.000 1.383 260 F CB 0.000 38.914 39.000 -0.143 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574