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 2hkk_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTKYGDFGKA VQQPDGLAVL GIFLKVGSAK DATA SEQUENCE PGLQKVVDVL DSIKTKGKSA DFTNFDPRGL LPESLDYWTY PGSLTTPPLL 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.316 175.328 -0.021 0.000 0.993 4 H CA 0.000 56.033 56.048 -0.025 0.000 1.023 4 H CB 0.000 29.730 29.762 -0.054 0.000 1.292 5 W N 1.594 122.976 121.300 0.138 0.000 2.148 5 W HA 0.480 5.149 4.660 0.014 0.000 0.347 5 W C -0.436 176.064 176.519 -0.032 0.000 1.288 5 W CA 0.450 57.818 57.345 0.038 0.000 1.252 5 W CB -0.230 29.122 29.460 -0.180 0.000 1.156 5 W HN 0.687 nan 8.180 nan 0.000 0.580 6 G N 1.459 110.370 108.800 0.184 0.000 2.793 6 G HA2 0.404 4.348 3.960 -0.026 0.000 0.248 6 G HA3 0.404 4.348 3.960 -0.026 0.000 0.248 6 G C -1.682 173.155 174.900 -0.105 0.000 1.198 6 G CA -0.716 44.272 45.100 -0.187 0.000 0.865 6 G HN 0.481 nan 8.290 nan 0.000 0.534 7 Y N 0.677 120.948 120.300 -0.049 0.000 2.641 7 Y HA 0.435 4.962 4.550 -0.039 0.000 0.248 7 Y C 1.585 177.427 175.900 -0.098 0.000 1.170 7 Y CA -0.138 57.944 58.100 -0.030 0.000 1.201 7 Y CB 1.058 39.489 38.460 -0.048 0.000 1.232 7 Y HN 0.639 nan 8.280 nan 0.000 0.537 8 G N 0.087 108.889 108.800 0.004 0.000 2.563 8 G HA2 0.109 4.053 3.960 -0.026 0.000 0.283 8 G HA3 0.109 4.053 3.960 -0.026 0.000 0.283 8 G C 0.810 175.691 174.900 -0.032 0.000 1.309 8 G CA -0.322 44.779 45.100 0.002 0.000 1.022 8 G HN 0.101 nan 8.290 nan 0.000 0.501 9 K N -1.079 119.275 120.400 -0.077 0.000 2.103 9 K HA -0.113 4.191 4.320 -0.026 0.000 0.207 9 K C 1.892 178.315 176.600 -0.296 0.000 1.048 9 K CA 1.800 57.952 56.287 -0.226 0.000 0.930 9 K CB -0.242 32.024 32.500 -0.389 0.000 0.716 9 K HN 0.648 nan 8.250 nan 0.000 0.444 10 H N -1.671 117.348 119.070 -0.085 0.000 2.622 10 H HA 0.182 4.721 4.556 -0.028 0.000 0.269 10 H C 0.196 175.108 175.328 -0.694 0.000 0.977 10 H CA 0.660 56.509 56.048 -0.332 0.000 1.179 10 H CB 0.355 30.005 29.762 -0.186 0.000 1.458 10 H HN 0.351 nan 8.280 nan 0.000 0.531 11 N N -0.444 118.113 118.700 -0.239 0.000 2.167 11 N HA 0.107 4.832 4.740 -0.026 0.000 0.234 11 N C 0.615 176.231 175.510 0.177 0.000 1.312 11 N CA 0.189 53.190 53.050 -0.082 0.000 0.861 11 N CB 0.020 38.504 38.487 -0.004 0.000 1.217 11 N HN 0.152 nan 8.380 nan 0.000 0.504 12 G N 1.151 110.006 108.800 0.092 0.000 2.563 12 G HA2 0.335 4.279 3.960 -0.026 0.000 0.283 12 G HA3 0.335 4.279 3.960 -0.026 0.000 0.283 12 G C -1.517 172.964 174.900 -0.698 0.000 1.309 12 G CA -1.249 43.778 45.100 -0.122 0.000 1.022 12 G HN -0.098 nan 8.290 nan 0.000 0.501 13 P HA -0.179 nan 4.420 nan 0.000 0.218 13 P C 1.781 178.587 177.300 -0.823 0.000 1.150 13 P CA 1.694 63.684 63.100 -1.850 0.000 0.841 13 P CB 0.144 31.166 31.700 -1.130 0.000 0.784 14 E N -1.492 118.426 120.200 -0.469 0.000 2.347 14 E HA -0.207 4.128 4.350 -0.026 0.000 0.196 14 E C 1.259 177.747 176.600 -0.187 0.000 1.008 14 E CA 1.232 57.462 56.400 -0.284 0.000 0.852 14 E CB -0.906 28.613 29.700 -0.302 0.000 0.783 14 E HN 0.466 nan 8.360 nan 0.000 0.505 15 H N -1.461 117.569 119.070 -0.066 0.000 2.654 15 H HA 0.051 4.592 4.556 -0.024 0.000 0.264 15 H C 1.105 176.521 175.328 0.147 0.000 0.954 15 H CA 0.125 56.203 56.048 0.049 0.000 1.199 15 H CB 0.049 29.847 29.762 0.059 0.000 1.446 15 H HN 0.221 nan 8.280 nan 0.000 0.516 16 W N 1.877 123.267 121.300 0.150 0.000 2.350 16 W HA -0.141 4.504 4.660 -0.025 0.000 0.289 16 W C 2.410 179.009 176.519 0.133 0.000 1.215 16 W CA 1.371 58.804 57.345 0.146 0.000 1.236 16 W CB -1.193 28.301 29.460 0.057 0.000 1.130 16 W HN 0.570 nan 8.180 nan 0.000 0.541 17 H N -0.778 118.458 119.070 0.276 0.000 2.457 17 H HA -0.047 4.494 4.556 -0.025 0.000 0.297 17 H C 1.852 177.236 175.328 0.094 0.000 1.092 17 H CA 1.877 58.023 56.048 0.162 0.000 1.309 17 H CB -0.612 29.198 29.762 0.081 0.000 1.382 17 H HN 0.025 nan 8.280 nan 0.000 0.535 18 K N 0.153 120.231 120.400 -0.536 0.000 2.026 18 K HA -0.115 4.190 4.320 -0.026 0.000 0.208 18 K C 1.412 177.868 176.600 -0.240 0.000 1.048 18 K CA 1.573 57.636 56.287 -0.373 0.000 0.929 18 K CB 0.089 32.382 32.500 -0.344 0.000 0.713 18 K HN 0.359 nan 8.250 nan 0.000 0.439 19 D N -0.620 119.605 120.400 -0.291 0.000 2.249 19 D HA -0.003 4.621 4.640 -0.026 0.000 0.205 19 D C -0.186 175.589 176.300 -0.875 0.000 0.962 19 D CA 0.854 54.477 54.000 -0.628 0.000 0.860 19 D CB 0.329 40.606 40.800 -0.872 0.000 0.955 19 D HN 0.053 nan 8.370 nan 0.000 0.505 20 F N 0.577 120.513 119.950 -0.023 0.000 2.564 20 F HA 0.282 4.792 4.527 -0.028 0.000 0.361 20 F C -1.667 174.156 175.800 0.038 0.000 1.161 20 F CA -2.016 55.973 58.000 -0.017 0.000 1.198 20 F CB 1.729 40.681 39.000 -0.079 0.000 1.424 20 F HN -0.229 nan 8.300 nan 0.000 0.517 21 P HA -0.212 nan 4.420 nan 0.000 0.218 21 P C 1.891 179.274 177.300 0.138 0.000 1.146 21 P CA 1.320 64.500 63.100 0.132 0.000 0.813 21 P CB 0.662 32.407 31.700 0.074 0.000 0.778 22 I N -0.637 120.014 120.570 0.135 0.000 2.850 22 I HA -0.203 3.951 4.170 -0.026 0.000 0.266 22 I C 2.034 178.221 176.117 0.117 0.000 1.257 22 I CA 0.619 61.984 61.300 0.107 0.000 1.465 22 I CB -0.240 37.813 38.000 0.087 0.000 1.091 22 I HN -0.116 nan 8.210 nan 0.000 0.467 23 A N 0.490 123.409 122.820 0.166 0.000 2.032 23 A HA -0.230 4.075 4.320 -0.026 0.000 0.221 23 A C 2.007 179.659 177.584 0.113 0.000 1.165 23 A CA 1.532 53.673 52.037 0.174 0.000 0.645 23 A CB -0.331 18.833 19.000 0.273 0.000 0.807 23 A HN 0.463 nan 8.150 nan 0.000 0.453 24 K N -0.165 120.289 120.400 0.091 0.000 2.493 24 K HA 0.234 4.539 4.320 -0.026 0.000 0.207 24 K C 0.962 177.586 176.600 0.040 0.000 1.033 24 K CA 0.082 56.392 56.287 0.038 0.000 1.161 24 K CB 0.460 32.962 32.500 0.003 0.000 0.873 24 K HN 0.410 nan 8.250 nan 0.000 0.491 25 G N 0.871 109.706 108.800 0.058 0.000 2.525 25 G HA2 -0.031 3.914 3.960 -0.026 0.000 0.276 25 G HA3 -0.031 3.914 3.960 -0.026 0.000 0.276 25 G C 0.521 175.452 174.900 0.051 0.000 1.388 25 G CA -0.299 44.833 45.100 0.054 0.000 1.050 25 G HN 0.079 nan 8.290 nan 0.000 0.520 26 E N -0.628 119.604 120.200 0.054 0.000 2.447 26 E HA 0.013 4.348 4.350 -0.026 0.000 0.195 26 E C 1.257 177.904 176.600 0.078 0.000 1.028 26 E CA 0.244 56.677 56.400 0.055 0.000 0.876 26 E CB 0.381 30.110 29.700 0.048 0.000 0.885 26 E HN 0.632 nan 8.360 nan 0.000 0.500 27 R N 0.472 121.030 120.500 0.097 0.000 2.638 27 R HA 0.267 4.591 4.340 -0.026 0.000 0.269 27 R C -0.196 176.208 176.300 0.173 0.000 1.393 27 R CA -0.419 55.768 56.100 0.145 0.000 1.531 27 R CB 0.320 30.707 30.300 0.145 0.000 1.327 27 R HN -0.245 nan 8.270 nan 0.000 0.709 28 Q N 0.918 120.805 119.800 0.146 0.000 2.306 28 Q HA 0.394 4.718 4.340 -0.026 0.000 0.241 28 Q C -0.433 175.671 176.000 0.174 0.000 0.948 28 Q CA -0.117 55.773 55.803 0.146 0.000 0.886 28 Q CB 2.089 30.886 28.738 0.098 0.000 1.227 28 Q HN 0.379 nan 8.270 nan 0.000 0.457 29 S N 2.030 117.831 115.700 0.169 0.000 2.600 29 S HA 0.655 5.109 4.470 -0.026 0.000 0.300 29 S C -2.342 172.245 174.600 -0.021 0.000 1.087 29 S CA -1.144 57.099 58.200 0.072 0.000 0.965 29 S CB 2.043 65.314 63.200 0.118 0.000 1.089 29 S HN 0.448 nan 8.310 nan 0.000 0.496 30 P HA 0.476 nan 4.420 nan 0.000 0.279 30 P C -0.929 176.184 177.300 -0.312 0.000 1.282 30 P CA -0.416 62.334 63.100 -0.584 0.000 0.788 30 P CB 0.543 31.760 31.700 -0.805 0.000 1.139 31 V N -4.216 115.495 119.914 -0.338 0.000 3.130 31 V HA 0.544 4.649 4.120 -0.026 0.000 0.310 31 V C -0.830 175.171 176.094 -0.155 0.000 1.158 31 V CA -1.103 61.058 62.300 -0.233 0.000 1.029 31 V CB 1.514 33.104 31.823 -0.389 0.000 1.057 31 V HN 0.401 nan 8.190 nan 0.000 0.436 32 D N 1.174 121.489 120.400 -0.142 0.000 2.351 32 D HA 0.405 5.029 4.640 -0.026 0.000 0.251 32 D C -0.288 175.900 176.300 -0.187 0.000 1.137 32 D CA -0.000 53.926 54.000 -0.123 0.000 0.879 32 D CB 0.816 41.555 40.800 -0.103 0.000 1.181 32 D HN 0.637 nan 8.370 nan 0.000 0.448 33 I N 3.348 123.784 120.570 -0.223 0.000 2.281 33 I HA 0.124 4.278 4.170 -0.026 0.000 0.293 33 I C 0.003 175.906 176.117 -0.357 0.000 1.085 33 I CA -0.440 60.628 61.300 -0.387 0.000 1.257 33 I CB 0.848 38.443 38.000 -0.676 0.000 1.430 33 I HN 0.395 nan 8.210 nan 0.000 0.489 34 D N 4.299 124.551 120.400 -0.248 0.000 2.352 34 D HA 0.037 4.662 4.640 -0.026 0.000 0.245 34 D C 1.600 177.801 176.300 -0.164 0.000 1.224 34 D CA -0.146 53.762 54.000 -0.153 0.000 0.879 34 D CB 0.984 41.741 40.800 -0.070 0.000 1.057 34 D HN 0.657 nan 8.370 nan 0.000 0.491 35 T N 1.116 115.551 114.554 -0.198 0.000 2.881 35 T HA -0.224 4.110 4.350 -0.026 0.000 0.270 35 T C 1.349 175.942 174.700 -0.179 0.000 1.068 35 T CA 1.005 63.006 62.100 -0.164 0.000 1.131 35 T CB -0.187 68.597 68.868 -0.139 0.000 0.871 35 T HN 0.509 nan 8.240 nan 0.000 0.479 36 H N 0.219 119.311 119.070 0.037 0.000 2.539 36 H HA 0.243 4.784 4.556 -0.026 0.000 0.267 36 H C 1.531 176.872 175.328 0.021 0.000 0.982 36 H CA 0.956 57.026 56.048 0.037 0.000 1.146 36 H CB 0.257 30.033 29.762 0.024 0.000 1.382 36 H HN 0.457 nan 8.280 nan 0.000 0.577 37 T N -0.278 114.323 114.554 0.079 0.000 3.000 37 T HA 0.245 4.579 4.350 -0.026 0.000 0.248 37 T C 1.149 175.868 174.700 0.033 0.000 1.034 37 T CA 0.146 62.273 62.100 0.046 0.000 1.060 37 T CB 0.326 69.203 68.868 0.015 0.000 0.983 37 T HN 0.297 nan 8.240 nan 0.000 0.482 38 A N 2.057 124.893 122.820 0.027 0.000 2.477 38 A HA 0.461 4.765 4.320 -0.026 0.000 0.246 38 A C 0.189 177.810 177.584 0.061 0.000 1.078 38 A CA 0.003 52.078 52.037 0.063 0.000 0.770 38 A CB 0.162 19.243 19.000 0.135 0.000 1.011 38 A HN 0.283 nan 8.150 nan 0.000 0.494 39 K N 2.011 122.438 120.400 0.045 0.000 2.221 39 K HA 0.325 4.629 4.320 -0.026 0.000 0.258 39 K C -0.921 175.673 176.600 -0.010 0.000 0.944 39 K CA -0.601 55.701 56.287 0.025 0.000 0.823 39 K CB 0.912 33.423 32.500 0.018 0.000 1.113 39 K HN 0.722 nan 8.250 nan 0.000 0.431 40 Y N 3.089 123.307 120.300 -0.136 0.000 2.717 40 Y HA -0.064 4.470 4.550 -0.026 0.000 0.330 40 Y C -0.301 175.532 175.900 -0.111 0.000 1.217 40 Y CA 0.391 58.378 58.100 -0.189 0.000 1.506 40 Y CB 0.584 38.936 38.460 -0.179 0.000 1.268 40 Y HN 0.531 nan 8.280 nan 0.000 0.561 41 D N 8.570 128.491 120.400 -0.800 0.000 2.453 41 D HA 0.278 4.903 4.640 -0.026 0.000 0.238 41 D C -2.177 173.577 176.300 -0.910 0.000 1.088 41 D CA -2.541 51.074 54.000 -0.642 0.000 0.854 41 D CB 1.865 42.490 40.800 -0.291 0.000 1.076 41 D HN 0.348 nan 8.370 nan 0.000 0.533 42 P HA -0.053 nan 4.420 nan 0.000 0.229 42 P C 1.093 178.271 177.300 -0.203 0.000 1.160 42 P CA 0.584 63.410 63.100 -0.457 0.000 0.777 42 P CB 0.207 31.807 31.700 -0.167 0.000 0.814 43 S N -1.670 113.922 115.700 -0.181 0.000 2.603 43 S HA 0.042 4.497 4.470 -0.026 0.000 0.220 43 S C 0.712 175.273 174.600 -0.066 0.000 0.967 43 S CA -0.050 58.096 58.200 -0.090 0.000 0.920 43 S CB -0.905 62.254 63.200 -0.068 0.000 0.773 43 S HN -0.118 nan 8.310 nan 0.000 0.529 44 L N 2.777 123.945 121.223 -0.092 0.000 2.360 44 L HA 0.450 4.775 4.340 -0.026 0.000 0.276 44 L C 0.336 177.211 176.870 0.009 0.000 1.121 44 L CA 0.226 55.053 54.840 -0.021 0.000 0.845 44 L CB 0.368 42.415 42.059 -0.020 0.000 1.143 44 L HN 0.121 nan 8.230 nan 0.000 0.452 45 K N 4.881 125.299 120.400 0.029 0.000 2.219 45 K HA 0.289 4.593 4.320 -0.026 0.000 0.258 45 K C -2.175 174.459 176.600 0.058 0.000 1.008 45 K CA -1.120 55.185 56.287 0.029 0.000 0.928 45 K CB 0.051 32.559 32.500 0.012 0.000 0.983 45 K HN 0.347 nan 8.250 nan 0.000 0.484 46 P HA -0.022 nan 4.420 nan 0.000 0.269 46 P C -0.642 176.681 177.300 0.038 0.000 1.209 46 P CA -0.127 63.006 63.100 0.055 0.000 0.776 46 P CB 0.458 32.173 31.700 0.024 0.000 0.876 47 L N 2.065 123.325 121.223 0.061 0.000 2.380 47 L HA 0.220 4.544 4.340 -0.026 0.000 0.273 47 L C 0.412 177.230 176.870 -0.086 0.000 1.138 47 L CA 0.190 55.005 54.840 -0.042 0.000 0.832 47 L CB 0.660 42.684 42.059 -0.059 0.000 1.124 47 L HN 0.369 nan 8.230 nan 0.000 0.454 48 S N 3.937 119.557 115.700 -0.135 0.000 2.640 48 S HA 0.461 4.915 4.470 -0.026 0.000 0.320 48 S C -0.790 173.679 174.600 -0.219 0.000 1.097 48 S CA -0.630 57.484 58.200 -0.143 0.000 1.092 48 S CB 0.966 64.103 63.200 -0.104 0.000 0.988 48 S HN 0.332 nan 8.310 nan 0.000 0.470 49 V N 5.251 125.003 119.914 -0.271 0.000 2.311 49 V HA 0.438 4.543 4.120 -0.026 0.000 0.275 49 V C -0.128 175.715 176.094 -0.418 0.000 1.022 49 V CA -0.553 61.470 62.300 -0.461 0.000 0.830 49 V CB 1.168 32.662 31.823 -0.549 0.000 1.012 49 V HN 0.870 nan 8.190 nan 0.000 0.452 50 S N 4.773 120.280 115.700 -0.321 0.000 2.475 50 S HA 0.456 4.910 4.470 -0.026 0.000 0.249 50 S C 0.111 174.751 174.600 0.065 0.000 1.298 50 S CA -0.429 57.698 58.200 -0.122 0.000 1.125 50 S CB 0.062 63.230 63.200 -0.054 0.000 1.054 50 S HN 0.745 nan 8.310 nan 0.000 0.484 51 Y N 1.113 121.393 120.300 -0.033 0.000 2.507 51 Y HA 0.025 4.561 4.550 -0.023 0.000 0.254 51 Y C 1.759 177.652 175.900 -0.012 0.000 1.171 51 Y CA -0.698 57.383 58.100 -0.030 0.000 1.238 51 Y CB 0.375 38.812 38.460 -0.037 0.000 1.148 51 Y HN 0.561 nan 8.280 nan 0.000 0.525 52 D N 0.469 120.945 120.400 0.127 0.000 2.123 52 D HA -0.255 4.369 4.640 -0.026 0.000 0.196 52 D C 1.414 177.756 176.300 0.070 0.000 0.992 52 D CA 1.195 55.239 54.000 0.072 0.000 0.833 52 D CB -0.144 40.678 40.800 0.037 0.000 0.954 52 D HN 0.298 nan 8.370 nan 0.000 0.455 53 Q N 0.463 120.309 119.800 0.076 0.000 2.222 53 Q HA 0.369 4.693 4.340 -0.026 0.000 0.206 53 Q C -0.455 175.600 176.000 0.092 0.000 0.877 53 Q CA -0.279 55.565 55.803 0.069 0.000 0.958 53 Q CB 0.214 28.984 28.738 0.053 0.000 1.075 53 Q HN 0.348 nan 8.270 nan 0.000 0.483 54 A N 0.101 122.988 122.820 0.112 0.000 2.540 54 A HA 0.289 4.594 4.320 -0.026 0.000 0.239 54 A C -0.168 177.566 177.584 0.250 0.000 1.061 54 A CA 0.340 52.471 52.037 0.156 0.000 0.758 54 A CB 0.225 19.279 19.000 0.091 0.000 0.991 54 A HN 0.258 nan 8.150 nan 0.000 0.502 55 T N 2.726 117.482 114.554 0.337 0.000 2.977 55 T HA 0.423 4.758 4.350 -0.026 0.000 0.346 55 T C 0.295 175.122 174.700 0.212 0.000 1.140 55 T CA -0.065 62.177 62.100 0.236 0.000 1.040 55 T CB 0.316 69.270 68.868 0.143 0.000 1.046 55 T HN 0.920 nan 8.240 nan 0.000 0.494 56 S N 3.077 118.765 115.700 -0.021 0.000 2.585 56 S HA 0.481 4.935 4.470 -0.026 0.000 0.273 56 S C 0.848 175.324 174.600 -0.206 0.000 1.339 56 S CA -0.780 57.118 58.200 -0.503 0.000 1.028 56 S CB 0.835 63.731 63.200 -0.507 0.000 0.906 56 S HN 0.583 nan 8.310 nan 0.000 0.528 57 L N 0.387 121.485 121.223 -0.209 0.000 2.641 57 L HA 0.387 4.712 4.340 -0.026 0.000 0.207 57 L C 0.618 177.461 176.870 -0.044 0.000 1.049 57 L CA -0.161 54.628 54.840 -0.085 0.000 0.866 57 L CB 0.025 42.051 42.059 -0.055 0.000 1.264 57 L HN 0.856 nan 8.230 nan 0.000 0.483 58 R N -0.535 119.928 120.500 -0.062 0.000 2.728 58 R HA 0.552 4.876 4.340 -0.026 0.000 0.274 58 R C -1.490 174.743 176.300 -0.112 0.000 1.030 58 R CA -0.596 55.491 56.100 -0.023 0.000 0.876 58 R CB 1.551 31.826 30.300 -0.042 0.000 1.259 58 R HN -0.023 nan 8.270 nan 0.000 0.468 59 I N 1.509 121.978 120.570 -0.168 0.000 2.433 59 I HA 0.591 4.745 4.170 -0.026 0.000 0.292 59 I C -1.580 174.419 176.117 -0.196 0.000 1.001 59 I CA -1.493 59.623 61.300 -0.307 0.000 1.119 59 I CB 1.787 39.390 38.000 -0.661 0.000 1.289 59 I HN 0.699 nan 8.210 nan 0.000 0.438 60 L N 8.150 129.289 121.223 -0.139 0.000 2.409 60 L HA 0.518 4.842 4.340 -0.026 0.000 0.272 60 L C -1.076 175.763 176.870 -0.051 0.000 0.980 60 L CA -0.298 54.484 54.840 -0.096 0.000 0.826 60 L CB 1.611 43.615 42.059 -0.091 0.000 1.268 60 L HN 0.574 nan 8.230 nan 0.000 0.407 61 N N 2.863 121.532 118.700 -0.052 0.000 2.408 61 N HA 0.131 4.856 4.740 -0.026 0.000 0.257 61 N C -0.153 175.312 175.510 -0.075 0.000 1.064 61 N CA -0.088 52.947 53.050 -0.025 0.000 0.952 61 N CB 0.686 39.160 38.487 -0.021 0.000 1.093 61 N HN 0.791 nan 8.380 nan 0.000 0.490 62 N N 2.817 121.427 118.700 -0.150 0.000 2.235 62 N HA 0.173 4.897 4.740 -0.026 0.000 0.209 62 N C 0.988 176.360 175.510 -0.231 0.000 1.122 62 N CA 0.165 53.082 53.050 -0.221 0.000 0.845 62 N CB 0.121 38.414 38.487 -0.324 0.000 1.004 62 N HN 0.617 nan 8.380 nan 0.000 0.499 63 G N 0.578 109.312 108.800 -0.110 0.000 2.179 63 G HA2 -0.349 3.595 3.960 -0.026 0.000 0.260 63 G HA3 -0.349 3.595 3.960 -0.026 0.000 0.260 63 G C 0.655 175.658 174.900 0.172 0.000 0.977 63 G CA 0.738 45.851 45.100 0.022 0.000 0.641 63 G HN 0.756 nan 8.290 nan 0.000 0.533 64 H N -2.074 117.096 119.070 0.166 0.000 3.436 64 H HA 0.705 5.263 4.556 0.004 0.000 0.244 64 H C 0.840 176.332 175.328 0.272 0.000 1.009 64 H CA 0.940 57.175 56.048 0.311 0.000 1.129 64 H CB 0.291 30.151 29.762 0.164 0.000 1.473 64 H HN 1.332 nan 8.280 nan 0.000 0.510 65 A N 1.206 124.016 122.820 -0.017 0.000 2.524 65 A HA 0.516 4.820 4.320 -0.026 0.000 0.303 65 A C -1.927 175.688 177.584 0.051 0.000 1.195 65 A CA -0.618 51.434 52.037 0.025 0.000 0.651 65 A CB 0.661 19.649 19.000 -0.020 0.000 1.323 65 A HN 0.249 nan 8.150 nan 0.000 0.479 66 F N 0.076 120.083 119.950 0.096 0.000 2.495 66 F HA 0.725 5.223 4.527 -0.048 0.000 0.327 66 F C -0.540 175.246 175.800 -0.023 0.000 1.103 66 F CA -0.899 57.077 58.000 -0.041 0.000 0.949 66 F CB 1.142 40.065 39.000 -0.129 0.000 1.142 66 F HN 0.463 nan 8.300 nan 0.000 0.457 67 N N 2.452 121.165 118.700 0.021 0.000 2.408 67 N HA 0.485 5.209 4.740 -0.026 0.000 0.280 67 N C -1.454 173.946 175.510 -0.183 0.000 1.002 67 N CA -0.924 52.083 53.050 -0.072 0.000 0.907 67 N CB 2.370 40.810 38.487 -0.079 0.000 1.161 67 N HN 0.440 nan 8.380 nan 0.000 0.488 68 V N 2.694 122.345 119.914 -0.439 0.000 2.385 68 V HA 0.132 4.236 4.120 -0.026 0.000 0.269 68 V C 0.093 175.914 176.094 -0.455 0.000 1.043 68 V CA -0.285 61.633 62.300 -0.638 0.000 0.906 68 V CB 0.552 31.644 31.823 -1.219 0.000 0.995 68 V HN 0.661 nan 8.190 nan 0.000 0.467 69 E N 4.137 124.139 120.200 -0.330 0.000 2.242 69 E HA 0.640 4.975 4.350 -0.026 0.000 0.275 69 E C -1.278 175.148 176.600 -0.290 0.000 1.002 69 E CA -0.380 55.923 56.400 -0.162 0.000 0.841 69 E CB 1.710 31.346 29.700 -0.107 0.000 1.109 69 E HN 0.497 nan 8.360 nan 0.000 0.394 70 F N 0.461 120.404 119.950 -0.012 0.000 2.561 70 F HA 0.181 4.694 4.527 -0.025 0.000 0.321 70 F C 0.047 175.875 175.800 0.046 0.000 1.065 70 F CA -1.118 56.899 58.000 0.028 0.000 0.934 70 F CB 1.476 40.491 39.000 0.025 0.000 1.215 70 F HN 0.329 nan 8.300 nan 0.000 0.471 71 D N 1.365 121.904 120.400 0.230 0.000 2.339 71 D HA 0.091 4.716 4.640 -0.026 0.000 0.256 71 D C 0.046 176.469 176.300 0.205 0.000 1.214 71 D CA -0.088 54.016 54.000 0.172 0.000 0.877 71 D CB 0.515 41.388 40.800 0.122 0.000 1.111 71 D HN 0.522 nan 8.370 nan 0.000 0.478 72 D N 1.004 121.541 120.400 0.228 0.000 2.462 72 D HA -0.052 4.572 4.640 -0.026 0.000 0.221 72 D C 0.825 177.299 176.300 0.291 0.000 1.173 72 D CA -0.154 54.014 54.000 0.280 0.000 0.831 72 D CB -0.440 40.648 40.800 0.481 0.000 1.001 72 D HN 0.215 nan 8.370 nan 0.000 0.499 73 S N -0.420 115.400 115.700 0.201 0.000 2.603 73 S HA -0.025 4.429 4.470 -0.026 0.000 0.229 73 S C 0.719 175.400 174.600 0.135 0.000 0.972 73 S CA -0.101 58.201 58.200 0.170 0.000 0.935 73 S CB -0.571 62.699 63.200 0.117 0.000 0.769 73 S HN 0.576 nan 8.310 nan 0.000 0.536 74 Q N -1.051 118.816 119.800 0.113 0.000 2.687 74 Q HA 0.388 4.712 4.340 -0.026 0.000 0.295 74 Q C -2.227 173.792 176.000 0.032 0.000 0.920 74 Q CA -1.077 54.766 55.803 0.067 0.000 0.766 74 Q CB 0.102 28.873 28.738 0.054 0.000 1.467 74 Q HN -0.099 nan 8.270 nan 0.000 0.415 75 D N 1.265 121.665 120.400 0.001 0.000 2.357 75 D HA 0.151 4.776 4.640 -0.026 0.000 0.265 75 D C -0.249 176.053 176.300 0.002 0.000 1.334 75 D CA 0.515 54.499 54.000 -0.026 0.000 0.984 75 D CB 0.785 41.561 40.800 -0.040 0.000 1.077 75 D HN 0.406 nan 8.370 nan 0.000 0.514 76 K N 0.921 121.329 120.400 0.014 0.000 2.847 76 K HA 0.353 4.657 4.320 -0.026 0.000 0.251 76 K C 0.294 176.926 176.600 0.054 0.000 1.299 76 K CA -0.389 55.922 56.287 0.040 0.000 0.926 76 K CB 0.236 32.774 32.500 0.063 0.000 1.824 76 K HN 0.185 nan 8.250 nan 0.000 0.388 77 A N 2.708 125.559 122.820 0.052 0.000 2.350 77 A HA 0.427 4.732 4.320 -0.026 0.000 0.293 77 A C -0.205 177.474 177.584 0.159 0.000 1.231 77 A CA -0.361 51.747 52.037 0.119 0.000 0.883 77 A CB -0.444 18.486 19.000 -0.117 0.000 1.133 77 A HN 0.210 nan 8.150 nan 0.000 0.533 78 V N 1.371 121.393 119.914 0.181 0.000 2.876 78 V HA 0.732 4.836 4.120 -0.026 0.000 0.312 78 V C -0.552 175.545 176.094 0.006 0.000 1.085 78 V CA -1.005 61.349 62.300 0.089 0.000 0.945 78 V CB 1.785 33.604 31.823 -0.006 0.000 1.017 78 V HN 0.695 nan 8.190 nan 0.000 0.428 79 L N 4.205 125.377 121.223 -0.084 0.000 2.313 79 L HA 0.732 5.056 4.340 -0.026 0.000 0.283 79 L C -0.196 176.578 176.870 -0.160 0.000 1.013 79 L CA -0.402 54.272 54.840 -0.277 0.000 0.816 79 L CB 1.623 43.284 42.059 -0.663 0.000 1.236 79 L HN 1.102 nan 8.230 nan 0.000 0.419 80 K N 2.790 123.095 120.400 -0.158 0.000 2.430 80 K HA 0.882 5.187 4.320 -0.026 0.000 0.268 80 K C -0.064 176.464 176.600 -0.120 0.000 1.043 80 K CA -0.214 56.019 56.287 -0.091 0.000 0.899 80 K CB 1.777 34.250 32.500 -0.045 0.000 1.472 80 K HN 0.618 nan 8.250 nan 0.000 0.451 81 G N -0.512 108.243 108.800 -0.075 0.000 2.642 81 G HA2 0.141 4.086 3.960 -0.026 0.000 0.231 81 G HA3 0.141 4.086 3.960 -0.026 0.000 0.231 81 G C 0.612 175.463 174.900 -0.082 0.000 1.338 81 G CA 0.331 45.394 45.100 -0.061 0.000 0.883 81 G HN 1.775 nan 8.290 nan 0.000 0.570 82 G N -0.659 108.129 108.800 -0.021 0.000 2.622 82 G HA2 -0.094 3.850 3.960 -0.026 0.000 0.307 82 G HA3 -0.094 3.850 3.960 -0.026 0.000 0.307 82 G C -0.277 174.638 174.900 0.026 0.000 1.226 82 G CA 1.815 46.945 45.100 0.049 0.000 0.997 82 G HN 1.575 nan 8.290 nan 0.000 0.551 83 P HA 0.232 nan 4.420 nan 0.000 0.249 83 P C 0.697 177.972 177.300 -0.041 0.000 1.229 83 P CA 0.436 63.533 63.100 -0.004 0.000 0.788 83 P CB 0.010 31.713 31.700 0.004 0.000 1.072 84 L N 0.265 121.439 121.223 -0.082 0.000 2.334 84 L HA 0.345 4.669 4.340 -0.026 0.000 0.277 84 L C 0.053 176.948 176.870 0.042 0.000 1.075 84 L CA -0.389 54.419 54.840 -0.053 0.000 0.804 84 L CB 0.509 42.464 42.059 -0.172 0.000 1.174 84 L HN -0.269 nan 8.230 nan 0.000 0.438 85 D N 1.522 121.993 120.400 0.118 0.000 2.256 85 D HA 0.592 5.217 4.640 -0.026 0.000 0.240 85 D C 0.411 176.762 176.300 0.085 0.000 1.062 85 D CA 0.673 54.720 54.000 0.077 0.000 0.832 85 D CB 1.745 42.572 40.800 0.044 0.000 1.135 85 D HN 0.758 nan 8.370 nan 0.000 0.484 86 G N 1.989 110.803 108.800 0.023 0.000 2.542 86 G HA2 -0.163 3.781 3.960 -0.026 0.000 0.235 86 G HA3 -0.163 3.781 3.960 -0.026 0.000 0.235 86 G C -0.520 174.377 174.900 -0.005 0.000 1.286 86 G CA -0.497 44.580 45.100 -0.037 0.000 0.904 86 G HN 0.542 nan 8.290 nan 0.000 0.577 87 T N 0.524 115.011 114.554 -0.112 0.000 2.824 87 T HA 0.629 4.963 4.350 -0.026 0.000 0.282 87 T C -1.141 173.429 174.700 -0.217 0.000 0.993 87 T CA -0.104 61.943 62.100 -0.089 0.000 0.967 87 T CB 1.480 70.272 68.868 -0.126 0.000 0.960 87 T HN 0.521 nan 8.240 nan 0.000 0.441 88 Y N 1.534 121.727 120.300 -0.178 0.000 2.328 88 Y HA 0.474 5.007 4.550 -0.027 0.000 0.336 88 Y C 0.811 176.592 175.900 -0.199 0.000 0.960 88 Y CA -1.117 56.872 58.100 -0.186 0.000 1.134 88 Y CB 1.421 39.806 38.460 -0.124 0.000 1.166 88 Y HN 0.299 nan 8.280 nan 0.000 0.464 89 R N 2.708 123.002 120.500 -0.345 0.000 2.297 89 R HA 0.285 4.610 4.340 -0.026 0.000 0.308 89 R C -0.891 175.311 176.300 -0.164 0.000 1.029 89 R CA -1.049 54.835 56.100 -0.361 0.000 0.929 89 R CB 1.012 30.837 30.300 -0.791 0.000 1.046 89 R HN 0.534 nan 8.270 nan 0.000 0.461 90 L N 4.705 125.910 121.223 -0.029 0.000 2.534 90 L HA 0.004 4.329 4.340 -0.026 0.000 0.271 90 L C 0.600 177.410 176.870 -0.100 0.000 1.178 90 L CA 0.954 55.629 54.840 -0.275 0.000 0.907 90 L CB 0.328 42.081 42.059 -0.510 0.000 1.164 90 L HN 0.788 nan 8.230 nan 0.000 0.482 91 I N 2.594 123.174 120.570 0.017 0.000 3.718 91 I HA 0.166 4.320 4.170 -0.026 0.000 0.297 91 I C -0.227 176.002 176.117 0.187 0.000 1.220 91 I CA 0.053 61.472 61.300 0.199 0.000 1.381 91 I CB 0.300 38.487 38.000 0.310 0.000 1.238 91 I HN 0.884 nan 8.210 nan 0.000 0.448 92 Q N 0.410 120.286 119.800 0.128 0.000 2.633 92 Q HA 0.410 4.734 4.340 -0.026 0.000 0.289 92 Q C -1.209 174.909 176.000 0.197 0.000 0.940 92 Q CA -0.791 55.121 55.803 0.181 0.000 0.785 92 Q CB 1.409 30.183 28.738 0.061 0.000 1.467 92 Q HN 0.167 nan 8.270 nan 0.000 0.401 93 F N -1.206 118.856 119.950 0.186 0.000 2.588 93 F HA 0.925 5.440 4.527 -0.019 0.000 0.314 93 F C -0.813 174.985 175.800 -0.003 0.000 1.069 93 F CA -0.631 57.381 58.000 0.020 0.000 0.931 93 F CB 1.936 40.906 39.000 -0.050 0.000 1.260 93 F HN 0.870 nan 8.300 nan 0.000 0.465 94 H N -0.550 118.574 119.070 0.089 0.000 2.960 94 H HA 0.626 5.169 4.556 -0.020 0.000 0.323 94 H C -2.270 172.880 175.328 -0.298 0.000 1.326 94 H CA -1.145 54.817 56.048 -0.143 0.000 1.124 94 H CB 1.700 31.399 29.762 -0.105 0.000 1.853 94 H HN 0.653 nan 8.280 nan 0.000 0.536 95 F N -0.164 119.735 119.950 -0.084 0.000 2.611 95 F HA 0.479 4.986 4.527 -0.033 0.000 0.324 95 F C 0.236 176.075 175.800 0.065 0.000 1.061 95 F CA -0.681 57.377 58.000 0.098 0.000 0.954 95 F CB 1.796 41.008 39.000 0.354 0.000 1.301 95 F HN 0.411 nan 8.300 nan 0.000 0.482 96 H N 0.006 119.408 119.070 0.554 0.000 2.538 96 H HA 0.384 4.928 4.556 -0.021 0.000 0.353 96 H C -1.435 174.228 175.328 0.557 0.000 1.109 96 H CA -0.893 55.388 56.048 0.388 0.000 1.192 96 H CB 2.133 32.084 29.762 0.316 0.000 1.555 96 H HN 0.822 nan 8.280 nan 0.000 0.518 97 W N 1.356 122.914 121.300 0.429 0.000 3.018 97 W HA 0.676 5.311 4.660 -0.043 0.000 0.352 97 W C -0.818 175.909 176.519 0.347 0.000 1.230 97 W CA -1.335 56.211 57.345 0.335 0.000 1.162 97 W CB 0.511 30.181 29.460 0.351 0.000 1.483 97 W HN 0.692 nan 8.180 nan 0.000 0.584 98 G N -0.223 108.864 108.800 0.477 0.000 2.601 98 G HA2 0.423 4.368 3.960 -0.026 0.000 0.317 98 G HA3 0.423 4.368 3.960 -0.026 0.000 0.317 98 G C 0.245 175.374 174.900 0.382 0.000 1.246 98 G CA -0.409 44.923 45.100 0.387 0.000 1.012 98 G HN 0.924 nan 8.290 nan 0.000 0.494 99 S N -1.391 114.490 115.700 0.303 0.000 2.501 99 S HA 0.253 4.708 4.470 -0.026 0.000 0.220 99 S C 0.572 175.279 174.600 0.179 0.000 0.997 99 S CA 0.208 58.548 58.200 0.234 0.000 0.919 99 S CB -0.077 63.241 63.200 0.196 0.000 0.778 99 S HN 0.192 nan 8.310 nan 0.000 0.523 100 L N 1.534 122.857 121.223 0.166 0.000 2.350 100 L HA 0.513 4.837 4.340 -0.026 0.000 0.260 100 L C 0.161 177.084 176.870 0.088 0.000 1.015 100 L CA -0.415 54.490 54.840 0.108 0.000 0.821 100 L CB 1.383 43.495 42.059 0.088 0.000 1.370 100 L HN -0.065 nan 8.230 nan 0.000 0.416 101 D N 1.412 121.843 120.400 0.052 0.000 2.218 101 D HA -0.090 4.534 4.640 -0.026 0.000 0.204 101 D C 1.681 177.981 176.300 0.001 0.000 0.976 101 D CA 1.399 55.417 54.000 0.030 0.000 0.853 101 D CB 0.238 41.045 40.800 0.012 0.000 0.939 101 D HN 0.839 nan 8.370 nan 0.000 0.481 102 G N -0.105 108.689 108.800 -0.009 0.000 2.956 102 G HA2 -0.021 3.923 3.960 -0.026 0.000 0.207 102 G HA3 -0.021 3.923 3.960 -0.026 0.000 0.207 102 G C 0.414 175.260 174.900 -0.089 0.000 1.162 102 G CA 0.031 45.101 45.100 -0.051 0.000 0.796 102 G HN 0.377 nan 8.290 nan 0.000 0.527 103 Q N -3.430 116.319 119.800 -0.084 0.000 2.534 103 Q HA 0.599 4.924 4.340 -0.026 0.000 0.290 103 Q C 0.068 175.917 176.000 -0.252 0.000 0.991 103 Q CA -0.502 55.156 55.803 -0.240 0.000 0.783 103 Q CB 1.468 30.122 28.738 -0.141 0.000 1.470 103 Q HN 0.362 nan 8.270 nan 0.000 0.406 104 G N 0.618 109.008 108.800 -0.682 0.000 3.505 104 G HA2 -0.156 3.789 3.960 -0.026 0.000 0.210 104 G HA3 -0.156 3.789 3.960 -0.026 0.000 0.210 104 G C 0.070 174.788 174.900 -0.303 0.000 1.047 104 G CA 0.089 44.944 45.100 -0.408 0.000 0.884 104 G HN 1.161 nan 8.290 nan 0.000 0.434 105 S N 0.523 116.111 115.700 -0.187 0.000 2.593 105 S HA 0.587 5.042 4.470 -0.026 0.000 0.269 105 S C 0.833 175.443 174.600 0.017 0.000 1.334 105 S CA 0.700 58.964 58.200 0.107 0.000 1.015 105 S CB 2.062 65.475 63.200 0.355 0.000 0.912 105 S HN 0.391 nan 8.310 nan 0.000 0.541 106 E N 0.706 121.020 120.200 0.191 0.000 2.065 106 E HA 0.042 4.376 4.350 -0.026 0.000 0.191 106 E C -0.119 176.486 176.600 0.008 0.000 0.960 106 E CA 0.382 56.850 56.400 0.113 0.000 0.824 106 E CB -0.222 29.499 29.700 0.035 0.000 0.793 106 E HN 0.785 nan 8.360 nan 0.000 0.459 107 H N 0.857 120.043 119.070 0.192 0.000 2.771 107 H HA 0.102 4.642 4.556 -0.026 0.000 0.364 107 H C 0.116 175.594 175.328 0.249 0.000 1.133 107 H CA 0.555 56.722 56.048 0.197 0.000 1.423 107 H CB 0.783 30.696 29.762 0.251 0.000 1.425 107 H HN 0.046 nan 8.280 nan 0.000 0.606 108 T N -1.032 113.628 114.554 0.177 0.000 2.916 108 T HA 0.609 4.943 4.350 -0.026 0.000 0.292 108 T C -0.797 173.863 174.700 -0.067 0.000 1.055 108 T CA -1.043 61.060 62.100 0.005 0.000 1.009 108 T CB 1.284 70.115 68.868 -0.062 0.000 1.118 108 T HN 0.274 nan 8.240 nan 0.000 0.497 109 V N 2.409 122.228 119.914 -0.157 0.000 2.326 109 V HA 0.340 4.445 4.120 -0.026 0.000 0.281 109 V C -0.534 175.468 176.094 -0.153 0.000 1.015 109 V CA -0.665 61.519 62.300 -0.194 0.000 0.823 109 V CB 0.655 32.399 31.823 -0.132 0.000 1.009 109 V HN 1.110 nan 8.190 nan 0.000 0.436 110 D N 5.096 125.407 120.400 -0.148 0.000 2.686 110 D HA -0.181 4.443 4.640 -0.026 0.000 0.235 110 D C 1.074 177.324 176.300 -0.085 0.000 1.160 110 D CA 0.900 54.848 54.000 -0.086 0.000 0.645 110 D CB -0.435 40.342 40.800 -0.039 0.000 1.039 110 D HN 0.819 nan 8.370 nan 0.000 0.423 111 K N -2.745 117.596 120.400 -0.097 0.000 3.547 111 K HA -0.264 4.041 4.320 -0.026 0.000 0.309 111 K C 0.586 177.111 176.600 -0.125 0.000 1.324 111 K CA 1.270 57.502 56.287 -0.091 0.000 0.988 111 K CB -1.276 31.184 32.500 -0.065 0.000 1.261 111 K HN 0.577 nan 8.250 nan 0.000 0.444 112 K N 2.516 122.816 120.400 -0.167 0.000 2.379 112 K HA 0.101 4.405 4.320 -0.026 0.000 0.284 112 K C -0.424 175.993 176.600 -0.305 0.000 1.044 112 K CA 0.220 56.353 56.287 -0.256 0.000 0.974 112 K CB 0.436 32.734 32.500 -0.335 0.000 0.962 112 K HN 0.000 nan 8.250 nan 0.000 0.474 113 K N 3.629 123.848 120.400 -0.301 0.000 2.183 113 K HA 0.172 4.477 4.320 -0.026 0.000 0.274 113 K C -0.830 175.568 176.600 -0.338 0.000 1.009 113 K CA -0.533 55.585 56.287 -0.281 0.000 0.888 113 K CB 0.806 33.131 32.500 -0.291 0.000 1.078 113 K HN 0.373 nan 8.250 nan 0.000 0.459 114 Y N 0.121 120.299 120.300 -0.203 0.000 2.392 114 Y HA 0.172 4.706 4.550 -0.027 0.000 0.323 114 Y C 1.433 177.304 175.900 -0.047 0.000 1.291 114 Y CA -0.112 57.926 58.100 -0.103 0.000 1.345 114 Y CB 1.048 39.488 38.460 -0.033 0.000 1.320 114 Y HN 0.728 nan 8.280 nan 0.000 0.518 115 A N 0.835 123.769 122.820 0.189 0.000 2.015 115 A HA 0.362 4.666 4.320 -0.026 0.000 0.219 115 A C 0.814 178.518 177.584 0.200 0.000 1.163 115 A CA 1.592 53.705 52.037 0.127 0.000 0.646 115 A CB -0.526 18.530 19.000 0.094 0.000 0.806 115 A HN 0.740 nan 8.150 nan 0.000 0.448 116 A N -1.715 121.273 122.820 0.280 0.000 2.536 116 A HA 0.683 4.987 4.320 -0.026 0.000 0.293 116 A C -1.049 176.781 177.584 0.409 0.000 1.119 116 A CA -0.199 52.068 52.037 0.383 0.000 0.654 116 A CB 0.759 20.009 19.000 0.415 0.000 1.291 116 A HN 0.219 nan 8.150 nan 0.000 0.439 117 E N -0.172 120.291 120.200 0.438 0.000 2.291 117 E HA 0.488 4.822 4.350 -0.026 0.000 0.276 117 E C -2.089 174.604 176.600 0.154 0.000 0.896 117 E CA -0.628 55.940 56.400 0.279 0.000 0.774 117 E CB 1.754 31.596 29.700 0.236 0.000 1.227 117 E HN 0.767 nan 8.360 nan 0.000 0.413 118 L N 4.676 125.909 121.223 0.017 0.000 2.289 118 L HA 0.430 4.754 4.340 -0.026 0.000 0.285 118 L C -1.466 175.289 176.870 -0.192 0.000 1.049 118 L CA -0.042 54.613 54.840 -0.308 0.000 0.804 118 L CB 0.874 42.751 42.059 -0.304 0.000 1.195 118 L HN 0.626 nan 8.230 nan 0.000 0.428 119 H N 5.532 124.438 119.070 -0.274 0.000 2.587 119 H HA 0.477 5.016 4.556 -0.028 0.000 0.325 119 H C -1.021 174.192 175.328 -0.192 0.000 1.012 119 H CA -0.838 55.108 56.048 -0.171 0.000 1.213 119 H CB 1.333 30.991 29.762 -0.174 0.000 1.431 119 H HN 0.503 nan 8.280 nan 0.000 0.492 120 L N 4.640 125.912 121.223 0.082 0.000 2.262 120 L HA 0.282 4.607 4.340 -0.026 0.000 0.288 120 L C -0.477 176.371 176.870 -0.037 0.000 1.035 120 L CA -0.674 54.194 54.840 0.048 0.000 0.820 120 L CB 1.119 43.258 42.059 0.133 0.000 1.204 120 L HN 0.361 nan 8.230 nan 0.000 0.424 121 V N 2.749 122.594 119.914 -0.116 0.000 2.394 121 V HA 0.399 4.503 4.120 -0.026 0.000 0.282 121 V C -0.545 175.453 176.094 -0.158 0.000 1.031 121 V CA -0.658 61.637 62.300 -0.009 0.000 0.881 121 V CB 1.018 32.946 31.823 0.175 0.000 0.982 121 V HN 0.638 nan 8.190 nan 0.000 0.451 122 H N 3.356 122.525 119.070 0.164 0.000 2.717 122 H HA 0.606 5.148 4.556 -0.023 0.000 0.366 122 H C -0.795 174.755 175.328 0.371 0.000 1.132 122 H CA -0.665 55.496 56.048 0.188 0.000 1.180 122 H CB 1.539 31.360 29.762 0.097 0.000 1.678 122 H HN 0.791 nan 8.280 nan 0.000 0.537 123 W N 1.454 122.982 121.300 0.380 0.000 2.606 123 W HA 0.427 5.071 4.660 -0.027 0.000 0.332 123 W C -0.578 175.977 176.519 0.061 0.000 1.052 123 W CA -0.939 56.572 57.345 0.275 0.000 1.223 123 W CB 0.841 30.458 29.460 0.261 0.000 1.383 123 W HN 0.464 nan 8.180 nan 0.000 0.524 124 N N 2.573 121.279 118.700 0.010 0.000 2.434 124 N HA -0.081 4.644 4.740 -0.026 0.000 0.268 124 N C 1.527 176.945 175.510 -0.153 0.000 1.256 124 N CA 0.918 53.629 53.050 -0.566 0.000 0.914 124 N CB 1.117 39.321 38.487 -0.471 0.000 1.088 124 N HN 0.537 nan 8.380 nan 0.000 0.478 125 T N 0.678 115.012 114.554 -0.368 0.000 2.977 125 T HA -0.144 4.191 4.350 -0.026 0.000 0.271 125 T C 1.870 176.509 174.700 -0.101 0.000 1.105 125 T CA 1.715 63.697 62.100 -0.197 0.000 1.116 125 T CB -0.242 68.460 68.868 -0.276 0.000 0.878 125 T HN 0.533 nan 8.240 nan 0.000 0.509 126 K N 0.627 120.842 120.400 -0.309 0.000 2.280 126 K HA 0.022 4.326 4.320 -0.026 0.000 0.202 126 K C 1.609 177.957 176.600 -0.420 0.000 1.047 126 K CA 1.242 57.271 56.287 -0.430 0.000 0.942 126 K CB -1.334 30.764 32.500 -0.670 0.000 0.739 126 K HN 0.864 nan 8.250 nan 0.000 0.457 127 Y N -1.126 119.219 120.300 0.076 0.000 2.458 127 Y HA 0.296 4.831 4.550 -0.026 0.000 0.256 127 Y C 2.151 178.100 175.900 0.081 0.000 1.159 127 Y CA -0.114 58.025 58.100 0.064 0.000 1.261 127 Y CB 0.696 39.171 38.460 0.026 0.000 1.119 127 Y HN 0.386 nan 8.280 nan 0.000 0.524 128 G N 1.011 109.983 108.800 0.287 0.000 2.708 128 G HA2 -0.362 3.583 3.960 -0.026 0.000 0.229 128 G HA3 -0.362 3.583 3.960 -0.026 0.000 0.229 128 G C -0.103 174.836 174.900 0.064 0.000 1.236 128 G CA 0.789 46.017 45.100 0.214 0.000 0.749 128 G HN 0.497 nan 8.290 nan 0.000 0.515 129 D N -1.887 118.363 120.400 -0.250 0.000 2.615 129 D HA 0.549 5.174 4.640 -0.026 0.000 0.267 129 D C 0.596 176.362 176.300 -0.890 0.000 1.236 129 D CA -0.232 53.233 54.000 -0.892 0.000 0.839 129 D CB -0.081 40.459 40.800 -0.433 0.000 1.380 129 D HN 0.295 nan 8.370 nan 0.000 0.433 130 F N 0.906 120.090 119.950 -1.276 0.000 2.095 130 F HA 0.036 4.551 4.527 -0.021 0.000 0.298 130 F C 2.195 177.798 175.800 -0.328 0.000 1.104 130 F CA 2.615 60.168 58.000 -0.745 0.000 1.232 130 F CB -0.398 38.250 39.000 -0.585 0.000 0.987 130 F HN 0.511 nan 8.300 nan 0.000 0.475 131 G N 0.307 109.021 108.800 -0.143 0.000 2.440 131 G HA2 -0.257 3.688 3.960 -0.026 0.000 0.218 131 G HA3 -0.257 3.688 3.960 -0.026 0.000 0.218 131 G C 1.772 176.551 174.900 -0.201 0.000 1.154 131 G CA 0.788 45.814 45.100 -0.122 0.000 0.767 131 G HN 0.207 nan 8.290 nan 0.000 0.552 132 K N 0.618 120.903 120.400 -0.191 0.000 2.167 132 K HA 0.184 4.488 4.320 -0.026 0.000 0.203 132 K C 2.889 179.334 176.600 -0.258 0.000 1.052 132 K CA 0.905 57.091 56.287 -0.167 0.000 0.956 132 K CB -0.402 32.055 32.500 -0.071 0.000 0.735 132 K HN 0.256 nan 8.250 nan 0.000 0.451 133 A N 1.426 124.099 122.820 -0.244 0.000 1.933 133 A HA -0.120 4.185 4.320 -0.026 0.000 0.218 133 A C 2.043 179.411 177.584 -0.360 0.000 1.175 133 A CA 1.747 53.642 52.037 -0.237 0.000 0.628 133 A CB -0.682 18.327 19.000 0.016 0.000 0.814 133 A HN 0.159 nan 8.150 nan 0.000 0.444 134 V N -2.671 116.968 119.914 -0.459 0.000 3.590 134 V HA -0.001 4.103 4.120 -0.026 0.000 0.272 134 V C 1.058 176.995 176.094 -0.262 0.000 1.233 134 V CA 1.413 63.478 62.300 -0.392 0.000 1.182 134 V CB -1.049 30.478 31.823 -0.494 0.000 0.901 134 V HN 0.609 nan 8.190 nan 0.000 0.485 135 Q N -0.038 119.597 119.800 -0.275 0.000 2.219 135 Q HA 0.301 4.625 4.340 -0.026 0.000 0.209 135 Q C -0.184 175.666 176.000 -0.249 0.000 0.854 135 Q CA -0.067 55.606 55.803 -0.216 0.000 0.960 135 Q CB 0.636 29.261 28.738 -0.189 0.000 1.116 135 Q HN 0.663 nan 8.270 nan 0.000 0.500 136 Q N 0.280 119.886 119.800 -0.323 0.000 2.377 136 Q HA 0.246 4.571 4.340 -0.026 0.000 0.271 136 Q C -2.060 173.842 176.000 -0.164 0.000 1.077 136 Q CA -2.151 53.446 55.803 -0.343 0.000 0.820 136 Q CB 1.530 29.784 28.738 -0.806 0.000 1.347 136 Q HN -0.102 nan 8.270 nan 0.000 0.444 137 P HA -0.120 nan 4.420 nan 0.000 0.221 137 P C 0.119 177.437 177.300 0.030 0.000 1.150 137 P CA 1.247 64.339 63.100 -0.012 0.000 0.800 137 P CB 0.359 32.066 31.700 0.012 0.000 0.787 138 D N -1.285 119.164 120.400 0.082 0.000 2.643 138 D HA 0.154 4.778 4.640 -0.026 0.000 0.244 138 D C 1.556 178.030 176.300 0.289 0.000 1.257 138 D CA -0.532 53.577 54.000 0.183 0.000 0.831 138 D CB -0.930 40.001 40.800 0.218 0.000 1.043 138 D HN 0.014 nan 8.370 nan 0.000 0.488 139 G N 0.155 109.042 108.800 0.144 0.000 2.421 139 G HA2 0.115 4.060 3.960 -0.026 0.000 0.217 139 G HA3 0.115 4.060 3.960 -0.026 0.000 0.217 139 G C 0.611 175.674 174.900 0.272 0.000 1.143 139 G CA 0.298 45.482 45.100 0.141 0.000 0.784 139 G HN 0.305 nan 8.290 nan 0.000 0.541 140 L N -0.378 120.989 121.223 0.241 0.000 2.354 140 L HA 0.748 5.072 4.340 -0.026 0.000 0.264 140 L C -0.687 176.224 176.870 0.068 0.000 1.008 140 L CA -1.155 53.830 54.840 0.243 0.000 0.819 140 L CB 2.486 44.580 42.059 0.058 0.000 1.339 140 L HN 0.025 nan 8.230 nan 0.000 0.420 141 A N 1.893 124.685 122.820 -0.047 0.000 2.359 141 A HA 0.788 5.092 4.320 -0.026 0.000 0.303 141 A C -1.133 176.305 177.584 -0.244 0.000 1.066 141 A CA -0.471 51.318 52.037 -0.415 0.000 0.730 141 A CB 1.697 20.149 19.000 -0.913 0.000 1.211 141 A HN 0.344 nan 8.150 nan 0.000 0.439 142 V N 3.556 123.176 119.914 -0.490 0.000 2.448 142 V HA 0.373 4.478 4.120 -0.026 0.000 0.295 142 V C -0.139 175.794 176.094 -0.267 0.000 1.025 142 V CA -0.521 61.513 62.300 -0.443 0.000 0.859 142 V CB 1.610 32.798 31.823 -1.058 0.000 0.988 142 V HN 0.833 nan 8.190 nan 0.000 0.431 143 L N 4.463 125.678 121.223 -0.013 0.000 2.260 143 L HA 0.652 4.976 4.340 -0.026 0.000 0.289 143 L C 0.673 177.629 176.870 0.144 0.000 1.057 143 L CA 0.016 54.873 54.840 0.028 0.000 0.811 143 L CB 0.914 43.012 42.059 0.065 0.000 1.184 143 L HN 0.836 nan 8.230 nan 0.000 0.429 144 G N 6.163 115.073 108.800 0.184 0.000 2.343 144 G HA2 0.633 4.577 3.960 -0.026 0.000 0.319 144 G HA3 0.633 4.577 3.960 -0.026 0.000 0.319 144 G C -0.808 174.043 174.900 -0.082 0.000 1.126 144 G CA -0.431 44.798 45.100 0.217 0.000 0.889 144 G HN 0.568 nan 8.290 nan 0.000 0.457 145 I N 1.545 122.043 120.570 -0.120 0.000 2.499 145 I HA 0.314 4.469 4.170 -0.026 0.000 0.288 145 I C -0.844 175.160 176.117 -0.189 0.000 1.048 145 I CA -0.683 60.514 61.300 -0.172 0.000 1.062 145 I CB 2.155 40.129 38.000 -0.042 0.000 1.238 145 I HN 0.241 nan 8.210 nan 0.000 0.426 146 F N 5.748 125.655 119.950 -0.072 0.000 2.389 146 F HA 0.406 4.917 4.527 -0.027 0.000 0.337 146 F C -0.038 175.690 175.800 -0.119 0.000 1.112 146 F CA -0.391 57.473 58.000 -0.227 0.000 1.192 146 F CB 0.644 39.110 39.000 -0.890 0.000 1.185 146 F HN 0.148 nan 8.300 nan 0.000 0.552 147 L N 3.138 124.494 121.223 0.221 0.000 2.333 147 L HA 0.445 4.770 4.340 -0.026 0.000 0.280 147 L C -0.328 176.690 176.870 0.246 0.000 1.004 147 L CA -0.693 54.264 54.840 0.196 0.000 0.820 147 L CB 1.702 43.878 42.059 0.196 0.000 1.247 147 L HN 0.605 nan 8.230 nan 0.000 0.416 148 K N 1.893 122.418 120.400 0.210 0.000 2.281 148 K HA 0.819 5.124 4.320 -0.026 0.000 0.242 148 K C -1.185 175.468 176.600 0.088 0.000 0.971 148 K CA -0.929 55.480 56.287 0.205 0.000 0.834 148 K CB 1.954 34.604 32.500 0.250 0.000 1.181 148 K HN 0.162 nan 8.250 nan 0.000 0.435 149 V N 1.683 121.628 119.914 0.052 0.000 2.461 149 V HA 0.505 4.609 4.120 -0.026 0.000 0.275 149 V C 0.505 176.607 176.094 0.013 0.000 1.047 149 V CA 0.604 62.909 62.300 0.009 0.000 0.955 149 V CB 0.300 32.120 31.823 -0.007 0.000 0.988 149 V HN 1.099 nan 8.190 nan 0.000 0.471 150 G N 3.549 112.352 108.800 0.004 0.000 3.074 150 G HA2 0.214 4.158 3.960 -0.026 0.000 0.127 150 G HA3 0.214 4.158 3.960 -0.026 0.000 0.127 150 G C -0.302 174.598 174.900 0.000 0.000 1.216 150 G CA -0.162 44.942 45.100 0.007 0.000 1.390 150 G HN 0.536 nan 8.290 nan 0.000 0.676 151 S N 1.026 116.730 115.700 0.006 0.000 2.576 151 S HA 0.582 5.036 4.470 -0.026 0.000 0.276 151 S C 0.734 175.335 174.600 0.001 0.000 1.339 151 S CA 0.192 58.394 58.200 0.004 0.000 1.039 151 S CB 1.246 64.452 63.200 0.010 0.000 0.902 151 S HN 1.225 nan 8.310 nan 0.000 0.516 152 A N 2.101 124.920 122.820 -0.002 0.000 2.520 152 A HA 0.269 4.573 4.320 -0.026 0.000 0.235 152 A C 0.294 177.887 177.584 0.015 0.000 1.065 152 A CA 0.041 52.076 52.037 -0.003 0.000 0.764 152 A CB -0.050 18.949 19.000 -0.001 0.000 1.002 152 A HN 0.582 nan 8.150 nan 0.000 0.502 153 K N 2.912 123.326 120.400 0.023 0.000 2.268 153 K HA 0.435 4.740 4.320 -0.026 0.000 0.276 153 K C -2.216 174.426 176.600 0.070 0.000 1.080 153 K CA -2.226 54.092 56.287 0.051 0.000 0.910 153 K CB 1.016 33.558 32.500 0.071 0.000 1.163 153 K HN 0.289 nan 8.250 nan 0.000 0.465 154 P HA -0.127 nan 4.420 nan 0.000 0.216 154 P C 0.863 178.227 177.300 0.105 0.000 1.153 154 P CA 1.217 64.358 63.100 0.067 0.000 0.858 154 P CB 0.244 31.972 31.700 0.047 0.000 0.789 155 G N -0.973 107.896 108.800 0.115 0.000 2.625 155 G HA2 -0.162 3.782 3.960 -0.026 0.000 0.214 155 G HA3 -0.162 3.782 3.960 -0.026 0.000 0.214 155 G C 1.254 176.353 174.900 0.332 0.000 1.132 155 G CA 0.142 45.336 45.100 0.157 0.000 0.782 155 G HN 0.236 nan 8.290 nan 0.000 0.538 156 L N -0.490 120.906 121.223 0.290 0.000 2.513 156 L HA 0.323 4.648 4.340 -0.026 0.000 0.222 156 L C 2.460 179.497 176.870 0.278 0.000 1.096 156 L CA 0.900 55.946 54.840 0.343 0.000 0.857 156 L CB 0.115 42.314 42.059 0.233 0.000 1.026 156 L HN 0.165 nan 8.230 nan 0.000 0.469 157 Q N 0.344 120.269 119.800 0.208 0.000 2.135 157 Q HA -0.236 4.089 4.340 -0.026 0.000 0.204 157 Q C 2.080 178.186 176.000 0.176 0.000 0.981 157 Q CA 1.902 57.793 55.803 0.146 0.000 0.856 157 Q CB -0.071 28.727 28.738 0.101 0.000 0.902 157 Q HN 0.450 nan 8.270 nan 0.000 0.425 158 K N -1.099 119.465 120.400 0.272 0.000 2.103 158 K HA -0.134 4.171 4.320 -0.026 0.000 0.207 158 K C 1.941 178.761 176.600 0.367 0.000 1.048 158 K CA 1.493 57.969 56.287 0.315 0.000 0.930 158 K CB -0.141 32.604 32.500 0.409 0.000 0.716 158 K HN 0.071 nan 8.250 nan 0.000 0.444 159 V N 0.541 120.640 119.914 0.309 0.000 2.307 159 V HA -0.212 3.893 4.120 -0.026 0.000 0.245 159 V C 2.188 178.194 176.094 -0.146 0.000 1.045 159 V CA 1.415 63.715 62.300 0.001 0.000 1.024 159 V CB -0.258 31.586 31.823 0.034 0.000 0.651 159 V HN 0.090 nan 8.190 nan 0.000 0.449 160 V N 0.371 120.280 119.914 -0.009 0.000 2.324 160 V HA -0.291 3.814 4.120 -0.026 0.000 0.250 160 V C 2.227 178.271 176.094 -0.082 0.000 1.060 160 V CA 2.312 64.587 62.300 -0.042 0.000 1.042 160 V CB -0.665 31.175 31.823 0.029 0.000 0.650 160 V HN 0.588 nan 8.190 nan 0.000 0.450 161 D N -0.823 119.565 120.400 -0.020 0.000 2.269 161 D HA -0.081 4.543 4.640 -0.026 0.000 0.208 161 D C 1.936 178.209 176.300 -0.046 0.000 0.963 161 D CA 0.911 54.901 54.000 -0.016 0.000 0.864 161 D CB 0.107 40.926 40.800 0.031 0.000 0.936 161 D HN 0.360 nan 8.370 nan 0.000 0.505 162 V N 0.722 120.590 119.914 -0.076 0.000 3.306 162 V HA -0.025 4.080 4.120 -0.026 0.000 0.264 162 V C 2.158 178.109 176.094 -0.239 0.000 1.149 162 V CA 0.395 62.624 62.300 -0.117 0.000 1.143 162 V CB -0.122 31.654 31.823 -0.079 0.000 0.767 162 V HN 0.151 nan 8.190 nan 0.000 0.476 163 L N -0.482 120.550 121.223 -0.317 0.000 2.131 163 L HA -0.159 4.166 4.340 -0.026 0.000 0.210 163 L C 2.260 178.991 176.870 -0.233 0.000 1.092 163 L CA 1.563 56.172 54.840 -0.385 0.000 0.759 163 L CB -0.732 41.054 42.059 -0.455 0.000 0.903 163 L HN 0.326 nan 8.230 nan 0.000 0.435 164 D N -0.079 120.226 120.400 -0.158 0.000 2.182 164 D HA -0.164 4.461 4.640 -0.026 0.000 0.201 164 D C 2.308 178.551 176.300 -0.095 0.000 0.986 164 D CA 1.755 55.692 54.000 -0.104 0.000 0.847 164 D CB 0.048 40.805 40.800 -0.072 0.000 0.942 164 D HN 0.370 nan 8.370 nan 0.000 0.467 165 S N -0.054 115.581 115.700 -0.107 0.000 2.562 165 S HA -0.031 4.423 4.470 -0.026 0.000 0.221 165 S C 1.387 175.927 174.600 -0.100 0.000 0.975 165 S CA -0.137 58.011 58.200 -0.087 0.000 0.918 165 S CB -0.391 62.765 63.200 -0.073 0.000 0.772 165 S HN 0.419 nan 8.310 nan 0.000 0.531 166 I N -2.194 118.295 120.570 -0.136 0.000 3.176 166 I HA 0.521 4.675 4.170 -0.026 0.000 0.339 166 I C 0.941 176.992 176.117 -0.111 0.000 1.505 166 I CA -0.779 60.443 61.300 -0.130 0.000 0.969 166 I CB 0.516 38.409 38.000 -0.178 0.000 1.636 166 I HN -0.053 nan 8.210 nan 0.000 0.523 167 K N 1.621 121.970 120.400 -0.085 0.000 2.097 167 K HA -0.050 4.255 4.320 -0.026 0.000 0.206 167 K C 0.683 177.262 176.600 -0.035 0.000 1.049 167 K CA 1.911 58.160 56.287 -0.062 0.000 0.933 167 K CB 0.082 32.554 32.500 -0.047 0.000 0.717 167 K HN 0.711 nan 8.250 nan 0.000 0.442 168 T N -1.627 112.910 114.554 -0.029 0.000 2.942 168 T HA 0.244 4.578 4.350 -0.026 0.000 0.289 168 T C -0.724 173.970 174.700 -0.009 0.000 1.044 168 T CA -1.118 60.977 62.100 -0.008 0.000 1.023 168 T CB 1.804 70.670 68.868 -0.004 0.000 1.123 168 T HN 0.074 nan 8.240 nan 0.000 0.512 169 K N 0.222 120.627 120.400 0.008 0.000 2.491 169 K HA 0.290 4.594 4.320 -0.026 0.000 0.279 169 K C 1.391 177.977 176.600 -0.023 0.000 1.026 169 K CA 1.385 57.669 56.287 -0.004 0.000 1.070 169 K CB -0.711 31.794 32.500 0.008 0.000 0.887 169 K HN 1.116 nan 8.250 nan 0.000 0.481 170 G N 3.133 111.910 108.800 -0.039 0.000 2.234 170 G HA2 -0.200 3.745 3.960 -0.026 0.000 0.235 170 G HA3 -0.200 3.745 3.960 -0.026 0.000 0.235 170 G C -0.293 174.580 174.900 -0.044 0.000 0.997 170 G CA -0.206 44.869 45.100 -0.042 0.000 0.623 170 G HN 0.545 nan 8.290 nan 0.000 0.514 171 K N 1.427 121.800 120.400 -0.046 0.000 2.237 171 K HA 0.591 4.895 4.320 -0.026 0.000 0.270 171 K C 0.492 177.051 176.600 -0.068 0.000 1.015 171 K CA 0.659 56.914 56.287 -0.053 0.000 0.949 171 K CB 1.475 33.941 32.500 -0.056 0.000 0.976 171 K HN 0.865 nan 8.250 nan 0.000 0.472 172 S N -0.500 115.159 115.700 -0.068 0.000 2.588 172 S HA 0.839 5.293 4.470 -0.026 0.000 0.275 172 S C -1.273 173.284 174.600 -0.072 0.000 1.130 172 S CA -0.988 57.163 58.200 -0.081 0.000 0.855 172 S CB 2.167 65.325 63.200 -0.070 0.000 1.116 172 S HN 0.617 nan 8.310 nan 0.000 0.472 173 A N 1.078 123.849 122.820 -0.080 0.000 2.475 173 A HA 0.696 5.000 4.320 -0.026 0.000 0.301 173 A C -1.162 176.422 177.584 0.001 0.000 1.059 173 A CA -0.823 51.188 52.037 -0.043 0.000 0.710 173 A CB 0.885 19.854 19.000 -0.051 0.000 1.288 173 A HN 0.816 nan 8.150 nan 0.000 0.408 174 D N 0.514 120.929 120.400 0.024 0.000 2.525 174 D HA 0.214 4.838 4.640 -0.026 0.000 0.235 174 D C -1.135 175.254 176.300 0.149 0.000 1.137 174 D CA 1.522 55.551 54.000 0.048 0.000 0.868 174 D CB 0.410 41.222 40.800 0.020 0.000 1.180 174 D HN 0.335 nan 8.370 nan 0.000 0.465 175 F N 1.794 121.687 119.950 -0.095 0.000 2.872 175 F HA 0.075 4.594 4.527 -0.013 0.000 0.363 175 F C -0.197 175.554 175.800 -0.083 0.000 1.357 175 F CA -0.515 57.424 58.000 -0.100 0.000 1.174 175 F CB 0.479 39.377 39.000 -0.170 0.000 1.860 175 F HN 0.068 nan 8.300 nan 0.000 0.615 176 T N -1.508 112.949 114.554 -0.161 0.000 2.927 176 T HA 0.362 4.697 4.350 -0.026 0.000 0.281 176 T C 0.386 174.989 174.700 -0.162 0.000 0.998 176 T CA -0.433 61.590 62.100 -0.128 0.000 1.019 176 T CB 1.309 70.138 68.868 -0.065 0.000 1.061 176 T HN 0.435 nan 8.240 nan 0.000 0.518 177 N N -1.437 117.216 118.700 -0.078 0.000 2.714 177 N HA -0.191 4.534 4.740 -0.026 0.000 0.250 177 N C -0.907 174.570 175.510 -0.056 0.000 1.117 177 N CA 0.492 53.512 53.050 -0.050 0.000 0.719 177 N CB -1.840 36.614 38.487 -0.056 0.000 1.081 177 N HN 0.653 nan 8.380 nan 0.000 0.557 178 F N 1.549 121.381 119.950 -0.196 0.000 2.410 178 F HA 0.330 4.847 4.527 -0.017 0.000 0.348 178 F C 0.298 176.177 175.800 0.132 0.000 1.106 178 F CA -0.941 56.996 58.000 -0.106 0.000 1.163 178 F CB 0.739 39.642 39.000 -0.162 0.000 1.129 178 F HN -0.029 nan 8.300 nan 0.000 0.516 179 D N 8.618 128.557 120.400 -0.768 0.000 2.412 179 D HA 0.275 4.899 4.640 -0.026 0.000 0.224 179 D C -1.817 174.132 176.300 -0.584 0.000 1.093 179 D CA -2.459 51.283 54.000 -0.430 0.000 0.850 179 D CB 1.672 42.315 40.800 -0.261 0.000 1.046 179 D HN 0.291 nan 8.370 nan 0.000 0.507 180 P HA -0.034 nan 4.420 nan 0.000 0.230 180 P C 1.064 178.419 177.300 0.092 0.000 1.158 180 P CA 0.310 63.438 63.100 0.047 0.000 0.769 180 P CB 0.442 32.122 31.700 -0.034 0.000 0.807 181 R N -0.104 120.455 120.500 0.097 0.000 2.193 181 R HA -0.024 4.300 4.340 -0.026 0.000 0.229 181 R C 2.393 178.711 176.300 0.030 0.000 1.110 181 R CA 1.328 57.487 56.100 0.099 0.000 0.988 181 R CB -0.987 29.349 30.300 0.060 0.000 0.871 181 R HN 0.236 nan 8.270 nan 0.000 0.458 182 G N 0.113 108.898 108.800 -0.025 0.000 2.848 182 G HA2 -0.076 3.869 3.960 -0.026 0.000 0.208 182 G HA3 -0.076 3.869 3.960 -0.026 0.000 0.208 182 G C 1.107 176.048 174.900 0.069 0.000 1.152 182 G CA 0.087 45.187 45.100 0.001 0.000 0.789 182 G HN 0.176 nan 8.290 nan 0.000 0.531 183 L N -0.094 121.178 121.223 0.082 0.000 2.693 183 L HA 0.392 4.716 4.340 -0.026 0.000 0.235 183 L C 0.410 177.321 176.870 0.067 0.000 1.127 183 L CA -0.170 54.731 54.840 0.103 0.000 0.914 183 L CB 0.175 42.276 42.059 0.071 0.000 1.193 183 L HN 0.047 nan 8.230 nan 0.000 0.502 184 L N 1.805 123.058 121.223 0.051 0.000 2.334 184 L HA 0.374 4.698 4.340 -0.026 0.000 0.277 184 L C -1.879 175.001 176.870 0.017 0.000 1.075 184 L CA -1.785 53.071 54.840 0.026 0.000 0.804 184 L CB 0.625 42.687 42.059 0.006 0.000 1.174 184 L HN -0.148 nan 8.230 nan 0.000 0.438 185 P HA 0.159 nan 4.420 nan 0.000 0.279 185 P C -0.071 177.221 177.300 -0.014 0.000 1.282 185 P CA -0.478 62.623 63.100 0.002 0.000 0.788 185 P CB 0.935 32.635 31.700 -0.001 0.000 1.139 186 E N -0.477 119.712 120.200 -0.019 0.000 2.031 186 E HA -0.072 4.262 4.350 -0.026 0.000 0.193 186 E C 0.868 177.443 176.600 -0.041 0.000 0.994 186 E CA 1.060 57.443 56.400 -0.027 0.000 0.800 186 E CB -0.470 29.214 29.700 -0.026 0.000 0.752 186 E HN 0.323 nan 8.360 nan 0.000 0.447 187 S N 0.132 115.800 115.700 -0.054 0.000 2.545 187 S HA 0.196 4.651 4.470 -0.026 0.000 0.275 187 S C 0.572 175.134 174.600 -0.063 0.000 1.299 187 S CA -0.472 57.684 58.200 -0.073 0.000 1.048 187 S CB 0.594 63.723 63.200 -0.118 0.000 0.938 187 S HN 0.157 nan 8.310 nan 0.000 0.496 188 L N 3.051 124.248 121.223 -0.042 0.000 2.685 188 L HA 0.267 4.592 4.340 -0.026 0.000 0.233 188 L C -0.048 176.868 176.870 0.076 0.000 1.173 188 L CA -0.270 54.574 54.840 0.007 0.000 0.961 188 L CB -0.124 41.942 42.059 0.011 0.000 1.217 188 L HN 0.538 nan 8.230 nan 0.000 0.478 189 D N 1.286 121.647 120.400 -0.065 0.000 2.488 189 D HA 0.156 4.781 4.640 -0.026 0.000 0.238 189 D C -0.454 175.774 176.300 -0.120 0.000 1.138 189 D CA 0.804 54.703 54.000 -0.168 0.000 0.873 189 D CB 0.577 41.063 40.800 -0.523 0.000 1.183 189 D HN 0.128 nan 8.370 nan 0.000 0.458 190 Y N -1.107 119.152 120.300 -0.070 0.000 2.638 190 Y HA 0.582 5.117 4.550 -0.025 0.000 0.335 190 Y C -1.405 174.451 175.900 -0.073 0.000 1.155 190 Y CA -1.504 56.540 58.100 -0.094 0.000 1.046 190 Y CB 0.924 39.380 38.460 -0.008 0.000 1.303 190 Y HN 0.229 nan 8.280 nan 0.000 0.460 191 W N 1.101 122.667 121.300 0.443 0.000 2.512 191 W HA 0.613 5.257 4.660 -0.027 0.000 0.335 191 W C -0.603 176.180 176.519 0.439 0.000 1.088 191 W CA -0.694 56.853 57.345 0.336 0.000 1.236 191 W CB 2.277 31.896 29.460 0.266 0.000 1.307 191 W HN 0.708 nan 8.180 nan 0.000 0.567 192 T N 2.761 117.672 114.554 0.595 0.000 2.912 192 T HA 0.654 4.988 4.350 -0.026 0.000 0.299 192 T C -1.591 173.367 174.700 0.430 0.000 1.052 192 T CA -0.248 62.119 62.100 0.445 0.000 0.996 192 T CB 1.256 70.331 68.868 0.345 0.000 1.070 192 T HN 0.328 nan 8.240 nan 0.000 0.465 193 Y N 2.309 122.751 120.300 0.236 0.000 2.624 193 Y HA 0.780 5.314 4.550 -0.027 0.000 0.334 193 Y C -3.244 172.793 175.900 0.228 0.000 1.155 193 Y CA -2.528 55.690 58.100 0.196 0.000 1.046 193 Y CB 0.976 39.537 38.460 0.169 0.000 1.316 193 Y HN 0.385 nan 8.280 nan 0.000 0.457 194 P HA 0.541 nan 4.420 nan 0.000 0.286 194 P C -0.495 176.885 177.300 0.134 0.000 1.269 194 P CA 0.318 63.451 63.100 0.055 0.000 0.787 194 P CB 1.980 33.745 31.700 0.109 0.000 0.920 195 G N 1.476 110.351 108.800 0.124 0.000 2.793 195 G HA2 0.618 4.562 3.960 -0.026 0.000 0.248 195 G HA3 0.618 4.562 3.960 -0.026 0.000 0.248 195 G C -1.099 173.970 174.900 0.282 0.000 1.198 195 G CA -0.327 44.962 45.100 0.315 0.000 0.865 195 G HN 0.670 nan 8.290 nan 0.000 0.534 196 S N -1.334 114.626 115.700 0.433 0.000 2.697 196 S HA 0.723 5.177 4.470 -0.026 0.000 0.289 196 S C -0.464 174.354 174.600 0.363 0.000 1.149 196 S CA -0.755 57.613 58.200 0.280 0.000 0.850 196 S CB 1.134 64.449 63.200 0.192 0.000 1.151 196 S HN 0.690 nan 8.310 nan 0.000 0.491 197 L N 1.663 122.993 121.223 0.179 0.000 2.485 197 L HA 0.209 4.533 4.340 -0.026 0.000 0.275 197 L C 1.774 178.761 176.870 0.196 0.000 1.207 197 L CA 0.172 55.120 54.840 0.181 0.000 0.855 197 L CB 0.363 42.449 42.059 0.046 0.000 1.114 197 L HN 1.084 nan 8.230 nan 0.000 0.485 198 T N -3.422 111.293 114.554 0.268 0.000 3.086 198 T HA 0.065 4.400 4.350 -0.026 0.000 0.250 198 T C 0.568 175.339 174.700 0.119 0.000 1.074 198 T CA 0.087 62.326 62.100 0.232 0.000 0.988 198 T CB -0.282 68.749 68.868 0.271 0.000 0.988 198 T HN 0.710 nan 8.240 nan 0.000 0.530 199 T N -0.250 114.223 114.554 -0.136 0.000 2.885 199 T HA 0.614 4.949 4.350 -0.026 0.000 0.285 199 T C -3.311 170.744 174.700 -1.075 0.000 1.019 199 T CA -2.574 59.081 62.100 -0.740 0.000 1.010 199 T CB 1.614 70.153 68.868 -0.547 0.000 1.022 199 T HN -0.213 nan 8.240 nan 0.000 0.466 200 P HA 0.108 nan 4.420 nan 0.000 0.263 200 P C -1.989 174.577 177.300 -1.223 0.000 1.175 200 P CA -0.711 61.232 63.100 -1.929 0.000 0.761 200 P CB 0.047 30.001 31.700 -2.909 0.000 0.794 201 P HA 0.295 nan 4.420 nan 0.000 0.270 201 P C -0.025 177.030 177.300 -0.408 0.000 1.754 201 P CA -0.157 62.379 63.100 -0.940 0.000 1.202 201 P CB 0.036 31.511 31.700 -0.374 0.000 1.592 202 L N -1.810 119.216 121.223 -0.329 0.000 4.065 202 L HA -0.137 4.187 4.340 -0.026 0.000 0.392 202 L C -0.200 176.630 176.870 -0.066 0.000 1.141 202 L CA -0.012 54.706 54.840 -0.204 0.000 0.943 202 L CB -1.489 40.459 42.059 -0.186 0.000 2.111 202 L HN 0.095 nan 8.230 nan 0.000 0.627 203 L N 0.829 122.009 121.223 -0.072 0.000 2.416 203 L HA 0.069 4.393 4.340 -0.026 0.000 0.272 203 L C 1.166 178.034 176.870 -0.003 0.000 1.161 203 L CA 0.360 55.176 54.840 -0.039 0.000 0.845 203 L CB 0.379 42.396 42.059 -0.070 0.000 1.119 203 L HN 0.146 nan 8.230 nan 0.000 0.464 204 E N 2.700 122.905 120.200 0.009 0.000 2.110 204 E HA 0.108 4.443 4.350 -0.026 0.000 0.300 204 E C -0.227 176.378 176.600 0.007 0.000 1.278 204 E CA -0.228 56.193 56.400 0.036 0.000 1.365 204 E CB 0.060 29.791 29.700 0.051 0.000 1.283 204 E HN 0.635 nan 8.360 nan 0.000 0.490 205 C N 0.676 119.966 119.300 -0.016 0.000 3.386 205 C HA 0.245 4.689 4.460 -0.026 0.000 0.279 205 C C 0.499 175.460 174.990 -0.047 0.000 1.508 205 C CA -0.593 58.399 59.018 -0.043 0.000 1.801 205 C CB -0.500 27.183 27.740 -0.095 0.000 2.798 205 C HN 0.232 nan 8.230 nan 0.000 0.605 206 V N 1.757 121.626 119.914 -0.075 0.000 2.435 206 V HA 0.391 4.495 4.120 -0.026 0.000 0.290 206 V C 0.176 176.122 176.094 -0.246 0.000 1.030 206 V CA 0.304 62.465 62.300 -0.232 0.000 0.881 206 V CB 1.693 33.234 31.823 -0.470 0.000 0.983 206 V HN 0.371 nan 8.190 nan 0.000 0.445 207 T N 4.714 119.093 114.554 -0.291 0.000 2.727 207 T HA 0.275 4.610 4.350 -0.026 0.000 0.298 207 T C -0.466 173.983 174.700 -0.418 0.000 0.942 207 T CA -0.021 61.911 62.100 -0.280 0.000 0.997 207 T CB 0.040 68.759 68.868 -0.248 0.000 0.917 207 T HN 0.565 nan 8.240 nan 0.000 0.487 208 W N 3.492 124.572 121.300 -0.368 0.000 2.315 208 W HA 0.557 5.199 4.660 -0.030 0.000 0.316 208 W C 0.031 176.409 176.519 -0.235 0.000 1.211 208 W CA -0.745 56.388 57.345 -0.353 0.000 1.201 208 W CB 0.557 29.661 29.460 -0.594 0.000 1.184 208 W HN 0.458 nan 8.180 nan 0.000 0.544 209 I N 4.522 125.124 120.570 0.054 0.000 2.476 209 I HA 0.204 4.358 4.170 -0.026 0.000 0.281 209 I C -0.907 175.264 176.117 0.091 0.000 1.040 209 I CA -0.849 60.430 61.300 -0.035 0.000 1.094 209 I CB 0.995 38.778 38.000 -0.361 0.000 1.219 209 I HN -0.084 nan 8.210 nan 0.000 0.450 210 V N 6.954 127.001 119.914 0.222 0.000 2.357 210 V HA 0.375 4.479 4.120 -0.026 0.000 0.284 210 V C 0.336 176.574 176.094 0.239 0.000 1.018 210 V CA -0.595 61.798 62.300 0.154 0.000 0.841 210 V CB 1.613 33.495 31.823 0.098 0.000 0.991 210 V HN 0.501 nan 8.190 nan 0.000 0.437 211 L N 4.303 125.567 121.223 0.068 0.000 2.416 211 L HA 0.253 4.577 4.340 -0.026 0.000 0.272 211 L C 1.682 178.612 176.870 0.101 0.000 1.161 211 L CA 0.025 54.898 54.840 0.055 0.000 0.845 211 L CB 0.568 42.623 42.059 -0.006 0.000 1.119 211 L HN 0.706 nan 8.230 nan 0.000 0.464 212 K N 2.442 122.782 120.400 -0.100 0.000 2.057 212 K HA -0.094 4.210 4.320 -0.026 0.000 0.206 212 K C 0.713 177.351 176.600 0.063 0.000 1.050 212 K CA 0.896 57.099 56.287 -0.140 0.000 0.935 212 K CB 0.210 32.271 32.500 -0.732 0.000 0.715 212 K HN 0.625 nan 8.250 nan 0.000 0.439 213 E N 2.495 122.675 120.200 -0.035 0.000 2.223 213 E HA 0.117 4.451 4.350 -0.026 0.000 0.282 213 E C -2.355 174.273 176.600 0.047 0.000 1.046 213 E CA -2.478 53.923 56.400 0.001 0.000 0.857 213 E CB 0.904 30.576 29.700 -0.046 0.000 1.055 213 E HN 0.141 nan 8.360 nan 0.000 0.409 214 P HA 0.135 nan 4.420 nan 0.000 0.276 214 P C -0.204 177.131 177.300 0.058 0.000 1.244 214 P CA -0.275 62.852 63.100 0.044 0.000 0.801 214 P CB 0.724 32.429 31.700 0.009 0.000 1.006 215 I N -1.367 119.243 120.570 0.066 0.000 2.499 215 I HA 0.494 4.649 4.170 -0.026 0.000 0.296 215 I C 0.001 176.166 176.117 0.080 0.000 0.992 215 I CA -0.728 60.614 61.300 0.070 0.000 1.297 215 I CB 1.366 39.414 38.000 0.080 0.000 1.410 215 I HN 0.210 nan 8.210 nan 0.000 0.507 216 S N 5.083 120.821 115.700 0.063 0.000 2.489 216 S HA 0.755 5.209 4.470 -0.026 0.000 0.291 216 S C -0.181 174.437 174.600 0.029 0.000 1.151 216 S CA -0.676 57.556 58.200 0.053 0.000 1.082 216 S CB 1.521 64.748 63.200 0.045 0.000 1.019 216 S HN 0.850 nan 8.310 nan 0.000 0.492 217 V N -0.331 119.584 119.914 0.002 0.000 2.960 217 V HA 0.888 4.993 4.120 -0.026 0.000 0.315 217 V C 0.143 176.202 176.094 -0.060 0.000 1.087 217 V CA -0.938 61.334 62.300 -0.047 0.000 0.982 217 V CB 1.333 33.080 31.823 -0.127 0.000 1.039 217 V HN 1.090 nan 8.190 nan 0.000 0.437 218 S N 1.067 116.724 115.700 -0.072 0.000 2.617 218 S HA 0.268 4.722 4.470 -0.026 0.000 0.269 218 S C 1.326 175.872 174.600 -0.090 0.000 1.292 218 S CA 0.406 58.569 58.200 -0.062 0.000 1.010 218 S CB 1.226 64.399 63.200 -0.045 0.000 0.944 218 S HN 1.328 nan 8.310 nan 0.000 0.536 219 S N 1.113 116.775 115.700 -0.063 0.000 2.383 219 S HA -0.162 4.293 4.470 -0.026 0.000 0.229 219 S C 1.889 176.442 174.600 -0.078 0.000 1.030 219 S CA 1.621 59.782 58.200 -0.064 0.000 1.002 219 S CB -0.745 62.434 63.200 -0.035 0.000 0.829 219 S HN 0.830 nan 8.310 nan 0.000 0.467 220 E N 0.967 121.127 120.200 -0.066 0.000 2.106 220 E HA -0.182 4.152 4.350 -0.026 0.000 0.192 220 E C 2.096 178.640 176.600 -0.094 0.000 0.984 220 E CA 0.910 57.272 56.400 -0.063 0.000 0.806 220 E CB -0.729 28.947 29.700 -0.040 0.000 0.750 220 E HN 0.666 nan 8.360 nan 0.000 0.458 221 Q N 0.843 120.565 119.800 -0.129 0.000 2.050 221 Q HA -0.105 4.220 4.340 -0.026 0.000 0.202 221 Q C 2.544 178.316 176.000 -0.380 0.000 0.980 221 Q CA 1.951 57.632 55.803 -0.202 0.000 0.840 221 Q CB -0.147 28.465 28.738 -0.209 0.000 0.898 221 Q HN 0.188 nan 8.270 nan 0.000 0.424 222 V N 0.981 120.639 119.914 -0.426 0.000 2.407 222 V HA -0.247 3.858 4.120 -0.026 0.000 0.248 222 V C 2.224 178.157 176.094 -0.269 0.000 1.055 222 V CA 1.381 63.362 62.300 -0.533 0.000 1.049 222 V CB -0.665 30.963 31.823 -0.325 0.000 0.662 222 V HN 0.320 nan 8.190 nan 0.000 0.455 223 L N -0.372 120.766 121.223 -0.142 0.000 2.079 223 L HA -0.235 4.089 4.340 -0.026 0.000 0.210 223 L C 2.667 179.517 176.870 -0.034 0.000 1.081 223 L CA 1.837 56.645 54.840 -0.054 0.000 0.752 223 L CB -0.504 41.533 42.059 -0.036 0.000 0.896 223 L HN 0.299 nan 8.230 nan 0.000 0.433 224 K N -1.070 119.300 120.400 -0.049 0.000 2.097 224 K HA -0.136 4.168 4.320 -0.026 0.000 0.205 224 K C 2.020 178.623 176.600 0.004 0.000 1.050 224 K CA 1.068 57.342 56.287 -0.022 0.000 0.938 224 K CB -0.157 32.324 32.500 -0.031 0.000 0.718 224 K HN 0.037 nan 8.250 nan 0.000 0.442 225 F N 1.648 121.369 119.950 -0.381 0.000 2.120 225 F HA -0.190 4.331 4.527 -0.011 0.000 0.300 225 F C 2.009 177.641 175.800 -0.280 0.000 1.095 225 F CA 1.394 59.009 58.000 -0.642 0.000 1.249 225 F CB -0.426 37.791 39.000 -1.305 0.000 0.995 225 F HN -0.039 nan 8.300 nan 0.000 0.480 226 R N -0.031 120.528 120.500 0.099 0.000 2.316 226 R HA -0.063 4.262 4.340 -0.026 0.000 0.202 226 R C 1.707 178.091 176.300 0.141 0.000 1.029 226 R CA 0.506 56.756 56.100 0.251 0.000 1.018 226 R CB -0.242 30.178 30.300 0.200 0.000 0.888 226 R HN 0.303 nan 8.270 nan 0.000 0.471 227 K N 0.399 120.839 120.400 0.068 0.000 2.361 227 K HA 0.102 4.407 4.320 -0.026 0.000 0.196 227 K C 0.543 177.151 176.600 0.014 0.000 1.039 227 K CA 0.099 56.402 56.287 0.028 0.000 1.001 227 K CB 0.200 32.698 32.500 -0.003 0.000 0.795 227 K HN 0.052 nan 8.250 nan 0.000 0.495 228 L N 1.346 122.587 121.223 0.030 0.000 2.479 228 L HA -0.014 4.310 4.340 -0.026 0.000 0.270 228 L C 0.132 176.989 176.870 -0.021 0.000 1.236 228 L CA 0.270 55.119 54.840 0.014 0.000 0.823 228 L CB 0.255 42.367 42.059 0.089 0.000 1.098 228 L HN 0.152 nan 8.230 nan 0.000 0.500 229 N N 0.075 118.756 118.700 -0.032 0.000 2.321 229 N HA 0.275 5.000 4.740 -0.026 0.000 0.299 229 N C 0.191 175.697 175.510 -0.008 0.000 1.048 229 N CA -0.596 52.434 53.050 -0.033 0.000 0.836 229 N CB 1.534 40.030 38.487 0.014 0.000 1.269 229 N HN 0.431 nan 8.380 nan 0.000 0.486 230 F N 0.472 120.458 119.950 0.061 0.000 2.206 230 F HA -0.080 4.408 4.527 -0.065 0.000 0.298 230 F C 1.705 177.511 175.800 0.009 0.000 1.090 230 F CA 0.183 58.206 58.000 0.038 0.000 1.323 230 F CB 0.130 39.160 39.000 0.050 0.000 1.028 230 F HN 0.524 nan 8.300 nan 0.000 0.492 231 N N 1.146 119.970 118.700 0.206 0.000 2.381 231 N HA 0.156 4.881 4.740 -0.026 0.000 0.254 231 N C 0.193 175.739 175.510 0.061 0.000 1.264 231 N CA 0.140 53.255 53.050 0.108 0.000 0.942 231 N CB 0.606 39.145 38.487 0.088 0.000 1.190 231 N HN 0.029 nan 8.380 nan 0.000 0.495 232 G N -0.889 107.931 108.800 0.033 0.000 2.528 232 G HA2 0.122 4.067 3.960 -0.026 0.000 0.289 232 G HA3 0.122 4.067 3.960 -0.026 0.000 0.289 232 G C -0.396 174.511 174.900 0.011 0.000 1.192 232 G CA -0.577 44.531 45.100 0.014 0.000 0.921 232 G HN 0.735 nan 8.290 nan 0.000 0.512 233 E N -0.548 119.653 120.200 0.002 0.000 2.452 233 E HA 0.271 4.605 4.350 -0.026 0.000 0.261 233 E C 1.376 177.977 176.600 0.002 0.000 0.987 233 E CA 1.013 57.413 56.400 -0.001 0.000 0.926 233 E CB 0.069 29.764 29.700 -0.007 0.000 0.934 233 E HN 1.069 nan 8.360 nan 0.000 0.452 234 G N 3.403 112.205 108.800 0.003 0.000 2.162 234 G HA2 -0.300 3.645 3.960 -0.026 0.000 0.260 234 G HA3 -0.300 3.645 3.960 -0.026 0.000 0.260 234 G C -0.039 174.865 174.900 0.008 0.000 0.976 234 G CA 0.633 45.735 45.100 0.004 0.000 0.655 234 G HN 0.599 nan 8.290 nan 0.000 0.533 235 E N 0.380 120.587 120.200 0.012 0.000 2.232 235 E HA 0.493 4.827 4.350 -0.026 0.000 0.265 235 E C -2.396 174.218 176.600 0.024 0.000 1.001 235 E CA -2.168 54.243 56.400 0.017 0.000 0.870 235 E CB 1.024 30.736 29.700 0.021 0.000 1.175 235 E HN 0.093 nan 8.360 nan 0.000 0.407 236 P HA -0.043 nan 4.420 nan 0.000 0.266 236 P C -0.847 176.481 177.300 0.046 0.000 1.195 236 P CA 0.202 63.321 63.100 0.033 0.000 0.768 236 P CB 0.392 32.111 31.700 0.032 0.000 0.838 237 E N 2.113 122.340 120.200 0.046 0.000 2.299 237 E HA 0.020 4.354 4.350 -0.026 0.000 0.272 237 E C -0.463 176.184 176.600 0.078 0.000 1.043 237 E CA -0.117 56.315 56.400 0.054 0.000 0.895 237 E CB 0.293 30.017 29.700 0.041 0.000 1.011 237 E HN 0.344 nan 8.360 nan 0.000 0.432 238 E N 5.672 125.936 120.200 0.107 0.000 2.235 238 E HA 0.192 4.526 4.350 -0.026 0.000 0.252 238 E C -0.817 175.859 176.600 0.127 0.000 0.886 238 E CA -0.595 55.906 56.400 0.168 0.000 0.767 238 E CB 0.761 30.612 29.700 0.251 0.000 1.205 238 E HN 0.570 nan 8.360 nan 0.000 0.421 239 L N 4.485 125.755 121.223 0.077 0.000 2.499 239 L HA 0.129 4.453 4.340 -0.026 0.000 0.273 239 L C 0.906 177.614 176.870 -0.270 0.000 1.195 239 L CA 0.307 55.134 54.840 -0.021 0.000 0.882 239 L CB 0.447 42.530 42.059 0.041 0.000 1.133 239 L HN 0.610 nan 8.230 nan 0.000 0.483 240 M N 6.283 125.588 119.600 -0.492 0.000 2.869 240 M HA 0.263 4.728 4.480 -0.026 0.000 0.299 240 M C -0.698 175.347 176.300 -0.425 0.000 1.508 240 M CA -0.205 54.426 55.300 -1.115 0.000 1.551 240 M CB -0.222 32.010 32.600 -0.614 0.000 1.384 240 M HN 0.457 nan 8.290 nan 0.000 0.491 241 V N 0.718 120.415 119.914 -0.361 0.000 3.130 241 V HA 0.562 4.666 4.120 -0.026 0.000 0.310 241 V C -0.280 175.813 176.094 -0.002 0.000 1.158 241 V CA -0.967 61.294 62.300 -0.065 0.000 1.029 241 V CB 1.931 33.847 31.823 0.156 0.000 1.057 241 V HN 0.713 nan 8.190 nan 0.000 0.436 242 D N 2.118 122.555 120.400 0.061 0.000 2.689 242 D HA -0.157 4.467 4.640 -0.026 0.000 0.237 242 D C 0.228 176.371 176.300 -0.261 0.000 1.148 242 D CA 1.370 55.450 54.000 0.132 0.000 0.656 242 D CB -0.899 39.973 40.800 0.119 0.000 1.050 242 D HN 1.056 nan 8.370 nan 0.000 0.426 243 N N 0.374 118.847 118.700 -0.378 0.000 3.052 243 N HA 0.059 4.784 4.740 -0.026 0.000 0.302 243 N C -0.128 175.058 175.510 -0.541 0.000 1.332 243 N CA -0.550 51.868 53.050 -1.052 0.000 1.129 243 N CB -0.429 37.669 38.487 -0.649 0.000 1.436 243 N HN 0.412 nan 8.380 nan 0.000 0.536 244 W N -0.586 120.555 121.300 -0.265 0.000 2.736 244 W HA 0.534 5.178 4.660 -0.028 0.000 0.335 244 W C -0.430 176.232 176.519 0.238 0.000 1.059 244 W CA -1.113 56.284 57.345 0.087 0.000 1.226 244 W CB 0.697 30.205 29.460 0.080 0.000 1.416 244 W HN -0.122 nan 8.180 nan 0.000 0.505 245 R N 4.143 124.894 120.500 0.418 0.000 2.357 245 R HA 0.369 4.694 4.340 -0.026 0.000 0.296 245 R C -2.051 174.413 176.300 0.273 0.000 1.052 245 R CA -1.364 54.868 56.100 0.219 0.000 0.988 245 R CB 1.259 31.709 30.300 0.249 0.000 1.025 245 R HN 0.181 nan 8.270 nan 0.000 0.469 246 P HA 0.083 nan 4.420 nan 0.000 0.274 246 P C -1.011 176.346 177.300 0.096 0.000 1.256 246 P CA -0.377 62.883 63.100 0.266 0.000 0.795 246 P CB 0.550 32.352 31.700 0.169 0.000 1.038 247 A N 1.538 124.397 122.820 0.064 0.000 2.540 247 A HA 0.122 4.426 4.320 -0.026 0.000 0.239 247 A C 0.436 178.000 177.584 -0.032 0.000 1.061 247 A CA 0.301 52.323 52.037 -0.025 0.000 0.758 247 A CB -0.508 18.470 19.000 -0.037 0.000 0.991 247 A HN 0.428 nan 8.150 nan 0.000 0.502 248 Q N 0.941 120.710 119.800 -0.052 0.000 2.297 248 Q HA 0.479 4.803 4.340 -0.026 0.000 0.269 248 Q C -2.561 173.413 176.000 -0.042 0.000 1.051 248 Q CA -2.147 53.635 55.803 -0.035 0.000 0.869 248 Q CB 0.411 29.144 28.738 -0.009 0.000 1.346 248 Q HN 0.471 nan 8.270 nan 0.000 0.457 249 P HA -0.042 nan 4.420 nan 0.000 0.264 249 P C 0.561 177.844 177.300 -0.029 0.000 1.193 249 P CA -0.018 63.064 63.100 -0.030 0.000 0.763 249 P CB 0.458 32.147 31.700 -0.019 0.000 0.810 250 L N 3.888 125.084 121.223 -0.046 0.000 2.141 250 L HA -0.077 4.247 4.340 -0.026 0.000 0.209 250 L C 0.641 177.509 176.870 -0.004 0.000 1.094 250 L CA 1.414 56.224 54.840 -0.049 0.000 0.763 250 L CB -0.775 41.237 42.059 -0.078 0.000 0.908 250 L HN 0.350 nan 8.230 nan 0.000 0.437 251 K N 1.124 121.523 120.400 -0.001 0.000 3.150 251 K HA -0.290 4.014 4.320 -0.026 0.000 0.267 251 K C 0.244 176.856 176.600 0.020 0.000 1.028 251 K CA 0.889 57.184 56.287 0.013 0.000 0.753 251 K CB -2.527 29.989 32.500 0.026 0.000 1.288 251 K HN 0.808 nan 8.250 nan 0.000 0.473 252 N N -1.386 117.321 118.700 0.012 0.000 2.713 252 N HA -0.252 4.472 4.740 -0.026 0.000 0.251 252 N C -0.101 175.430 175.510 0.034 0.000 1.117 252 N CA 1.195 54.256 53.050 0.018 0.000 0.770 252 N CB -0.615 37.883 38.487 0.019 0.000 1.137 252 N HN 0.481 nan 8.380 nan 0.000 0.566 253 R N 1.036 121.563 120.500 0.045 0.000 2.738 253 R HA 0.226 4.550 4.340 -0.026 0.000 0.268 253 R C 0.204 176.541 176.300 0.062 0.000 1.062 253 R CA 0.337 56.484 56.100 0.077 0.000 1.158 253 R CB 0.449 30.825 30.300 0.128 0.000 1.046 253 R HN 0.210 nan 8.270 nan 0.000 0.493 254 Q N 1.541 121.394 119.800 0.089 0.000 2.333 254 Q HA 0.373 4.698 4.340 -0.026 0.000 0.267 254 Q C -0.736 175.337 176.000 0.122 0.000 1.012 254 Q CA -0.545 55.304 55.803 0.076 0.000 0.824 254 Q CB 2.159 30.934 28.738 0.063 0.000 1.290 254 Q HN 0.441 nan 8.270 nan 0.000 0.449 255 I N 2.982 123.609 120.570 0.096 0.000 2.315 255 I HA 0.268 4.422 4.170 -0.026 0.000 0.291 255 I C -0.240 175.976 176.117 0.164 0.000 1.006 255 I CA -0.426 60.970 61.300 0.160 0.000 1.265 255 I CB 0.900 38.938 38.000 0.064 0.000 1.387 255 I HN 0.303 nan 8.210 nan 0.000 0.475 256 K N 5.108 125.627 120.400 0.199 0.000 2.138 256 K HA 0.763 5.068 4.320 -0.026 0.000 0.263 256 K C -0.520 176.157 176.600 0.127 0.000 0.965 256 K CA -0.606 55.749 56.287 0.113 0.000 0.868 256 K CB 2.000 34.537 32.500 0.060 0.000 1.083 256 K HN 0.659 nan 8.250 nan 0.000 0.443 257 A N 0.780 123.572 122.820 -0.048 0.000 2.324 257 A HA 0.284 4.588 4.320 -0.026 0.000 0.330 257 A C 0.712 178.041 177.584 -0.426 0.000 1.165 257 A CA -0.632 51.193 52.037 -0.353 0.000 0.813 257 A CB 0.889 19.444 19.000 -0.741 0.000 1.197 257 A HN 0.795 nan 8.150 nan 0.000 0.484 258 S N 0.643 115.998 115.700 -0.575 0.000 2.593 258 S HA 0.287 4.741 4.470 -0.026 0.000 0.217 258 S C 0.243 174.850 174.600 0.013 0.000 0.966 258 S CA 0.322 58.252 58.200 -0.449 0.000 0.914 258 S CB -0.763 61.776 63.200 -1.101 0.000 0.776 258 S HN 0.975 nan 8.310 nan 0.000 0.523 259 F N 0.000 119.926 119.950 -0.041 0.000 2.286 259 F HA 0.000 4.511 4.527 -0.026 0.000 0.279 259 F CA 0.000 57.929 58.000 -0.118 0.000 1.383 259 F CB 0.000 38.870 39.000 -0.216 0.000 1.145 259 F HN 0.000 nan 8.300 nan 0.000 0.574