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 2x7u_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 QIKASFK 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 0.000 175.321 175.328 -0.011 0.000 0.993 4 H CA 0.000 56.040 56.048 -0.014 0.000 1.023 4 H CB 0.000 29.692 29.762 -0.116 0.000 1.292 5 W N 4.145 125.227 121.300 -0.362 0.000 2.112 5 W HA 0.587 5.206 4.660 -0.068 0.000 0.349 5 W C -0.352 176.068 176.519 -0.165 0.000 1.289 5 W CA 0.233 57.454 57.345 -0.207 0.000 1.256 5 W CB -0.102 29.131 29.460 -0.379 0.000 1.148 5 W HN 0.786 nan 8.180 nan 0.000 0.590 6 G N 0.815 109.760 108.800 0.242 0.000 2.793 6 G HA2 0.389 4.304 3.960 -0.075 0.000 0.248 6 G HA3 0.389 4.304 3.960 -0.075 0.000 0.248 6 G C -1.685 173.169 174.900 -0.077 0.000 1.198 6 G CA -0.675 44.401 45.100 -0.039 0.000 0.865 6 G HN 0.452 nan 8.290 nan 0.000 0.534 7 Y N 0.786 121.054 120.300 -0.054 0.000 2.588 7 Y HA 0.438 4.942 4.550 -0.077 0.000 0.247 7 Y C 1.593 177.394 175.900 -0.165 0.000 1.157 7 Y CA -0.231 57.818 58.100 -0.084 0.000 1.215 7 Y CB 0.986 39.385 38.460 -0.101 0.000 1.245 7 Y HN 0.627 nan 8.280 nan 0.000 0.534 8 G N 0.307 109.072 108.800 -0.058 0.000 2.616 8 G HA2 0.145 4.060 3.960 -0.075 0.000 0.268 8 G HA3 0.145 4.060 3.960 -0.075 0.000 0.268 8 G C 0.965 175.836 174.900 -0.048 0.000 1.213 8 G CA -0.310 44.765 45.100 -0.041 0.000 0.926 8 G HN 0.183 nan 8.290 nan 0.000 0.523 9 K N -0.918 119.431 120.400 -0.084 0.000 2.152 9 K HA -0.138 4.137 4.320 -0.075 0.000 0.206 9 K C 1.737 178.184 176.600 -0.255 0.000 1.048 9 K CA 2.076 58.239 56.287 -0.207 0.000 0.933 9 K CB -0.385 31.909 32.500 -0.344 0.000 0.721 9 K HN 0.635 nan 8.250 nan 0.000 0.447 10 H N -0.931 118.115 119.070 -0.041 0.000 2.595 10 H HA 0.185 4.695 4.556 -0.076 0.000 0.265 10 H C 0.329 175.282 175.328 -0.625 0.000 0.953 10 H CA 0.837 56.710 56.048 -0.292 0.000 1.197 10 H CB 0.183 29.834 29.762 -0.185 0.000 1.438 10 H HN 0.476 nan 8.280 nan 0.000 0.531 11 N N 0.002 118.617 118.700 -0.142 0.000 2.241 11 N HA 0.118 4.813 4.740 -0.075 0.000 0.238 11 N C 0.647 176.250 175.510 0.155 0.000 1.244 11 N CA 0.170 53.209 53.050 -0.019 0.000 0.880 11 N CB 0.075 38.583 38.487 0.035 0.000 1.179 11 N HN 0.174 nan 8.380 nan 0.000 0.513 12 G N 1.253 110.089 108.800 0.060 0.000 2.588 12 G HA2 0.304 4.219 3.960 -0.075 0.000 0.278 12 G HA3 0.304 4.219 3.960 -0.075 0.000 0.278 12 G C -1.510 172.909 174.900 -0.801 0.000 1.307 12 G CA -1.181 43.794 45.100 -0.209 0.000 1.016 12 G HN -0.071 nan 8.290 nan 0.000 0.503 13 P HA -0.135 nan 4.420 nan 0.000 0.217 13 P C 1.564 178.428 177.300 -0.726 0.000 1.151 13 P CA 1.140 63.178 63.100 -1.769 0.000 0.849 13 P CB 0.244 31.257 31.700 -1.145 0.000 0.787 14 E N -1.891 118.038 120.200 -0.452 0.000 2.338 14 E HA -0.152 4.153 4.350 -0.075 0.000 0.197 14 E C 1.635 178.109 176.600 -0.209 0.000 1.007 14 E CA 0.976 57.201 56.400 -0.292 0.000 0.849 14 E CB -0.548 28.948 29.700 -0.340 0.000 0.774 14 E HN 0.554 nan 8.360 nan 0.000 0.506 15 H N -1.969 117.050 119.070 -0.085 0.000 2.604 15 H HA 0.007 4.518 4.556 -0.075 0.000 0.273 15 H C 1.511 176.914 175.328 0.126 0.000 0.971 15 H CA 0.044 56.108 56.048 0.027 0.000 1.249 15 H CB 0.062 29.842 29.762 0.030 0.000 1.449 15 H HN 0.196 nan 8.280 nan 0.000 0.512 16 W N 2.146 123.528 121.300 0.137 0.000 2.308 16 W HA -0.215 4.398 4.660 -0.078 0.000 0.301 16 W C 2.538 179.129 176.519 0.119 0.000 1.220 16 W CA 1.631 59.046 57.345 0.116 0.000 1.240 16 W CB -1.447 28.018 29.460 0.009 0.000 1.142 16 W HN 0.584 nan 8.180 nan 0.000 0.521 17 H N -0.492 118.742 119.070 0.273 0.000 2.460 17 H HA -0.121 4.390 4.556 -0.075 0.000 0.297 17 H C 1.898 177.284 175.328 0.095 0.000 1.103 17 H CA 2.156 58.301 56.048 0.161 0.000 1.292 17 H CB -0.701 29.111 29.762 0.083 0.000 1.376 17 H HN 0.072 nan 8.280 nan 0.000 0.531 18 K N -0.008 120.073 120.400 -0.531 0.000 2.057 18 K HA -0.120 4.155 4.320 -0.075 0.000 0.207 18 K C 1.440 177.889 176.600 -0.250 0.000 1.049 18 K CA 1.548 57.596 56.287 -0.399 0.000 0.931 18 K CB 0.090 32.389 32.500 -0.335 0.000 0.714 18 K HN 0.408 nan 8.250 nan 0.000 0.440 19 D N -0.793 119.424 120.400 -0.305 0.000 2.305 19 D HA 0.014 4.609 4.640 -0.075 0.000 0.206 19 D C -0.315 175.359 176.300 -1.043 0.000 0.974 19 D CA 0.779 54.362 54.000 -0.695 0.000 0.871 19 D CB 0.415 40.647 40.800 -0.948 0.000 0.947 19 D HN 0.040 nan 8.370 nan 0.000 0.516 20 F N -0.299 119.629 119.950 -0.037 0.000 2.809 20 F HA 0.298 4.781 4.527 -0.074 0.000 0.369 20 F C -1.881 173.931 175.800 0.020 0.000 1.225 20 F CA -2.015 55.961 58.000 -0.040 0.000 1.201 20 F CB 1.851 40.782 39.000 -0.116 0.000 1.527 20 F HN -0.258 nan 8.300 nan 0.000 0.565 21 P HA -0.227 nan 4.420 nan 0.000 0.217 21 P C 2.036 179.415 177.300 0.131 0.000 1.148 21 P CA 1.290 64.466 63.100 0.128 0.000 0.834 21 P CB 0.432 32.176 31.700 0.072 0.000 0.783 22 I N -1.058 119.585 120.570 0.122 0.000 2.800 22 I HA -0.249 3.877 4.170 -0.075 0.000 0.266 22 I C 1.749 177.927 176.117 0.101 0.000 1.249 22 I CA 0.771 62.127 61.300 0.093 0.000 1.458 22 I CB -0.229 37.814 38.000 0.071 0.000 1.093 22 I HN -0.090 nan 8.210 nan 0.000 0.466 23 A N 0.595 123.503 122.820 0.147 0.000 2.032 23 A HA -0.213 4.062 4.320 -0.075 0.000 0.221 23 A C 1.932 179.578 177.584 0.103 0.000 1.165 23 A CA 1.434 53.566 52.037 0.157 0.000 0.645 23 A CB -0.341 18.813 19.000 0.256 0.000 0.807 23 A HN 0.498 nan 8.150 nan 0.000 0.453 24 K N 0.046 120.495 120.400 0.081 0.000 2.570 24 K HA 0.250 4.525 4.320 -0.075 0.000 0.210 24 K C 0.834 177.455 176.600 0.035 0.000 1.048 24 K CA 0.054 56.361 56.287 0.033 0.000 1.167 24 K CB 0.482 32.982 32.500 0.001 0.000 0.892 24 K HN 0.391 nan 8.250 nan 0.000 0.480 25 G N 0.790 109.620 108.800 0.050 0.000 2.588 25 G HA2 -0.014 3.901 3.960 -0.075 0.000 0.278 25 G HA3 -0.014 3.901 3.960 -0.075 0.000 0.278 25 G C 0.539 175.465 174.900 0.044 0.000 1.307 25 G CA -0.356 44.773 45.100 0.047 0.000 1.016 25 G HN 0.103 nan 8.290 nan 0.000 0.503 26 E N -0.412 119.816 120.200 0.047 0.000 2.442 26 E HA 0.035 4.340 4.350 -0.075 0.000 0.195 26 E C 0.957 177.599 176.600 0.070 0.000 1.030 26 E CA 0.346 56.775 56.400 0.048 0.000 0.869 26 E CB 0.418 30.145 29.700 0.044 0.000 0.857 26 E HN 0.217 nan 8.360 nan 0.000 0.505 27 R N 1.379 121.932 120.500 0.088 0.000 2.772 27 R HA 0.221 4.516 4.340 -0.075 0.000 0.358 27 R C -0.120 176.273 176.300 0.154 0.000 1.143 27 R CA -0.191 55.988 56.100 0.132 0.000 1.153 27 R CB 0.590 30.971 30.300 0.136 0.000 1.329 27 R HN 0.045 nan 8.270 nan 0.000 0.615 28 Q N 0.406 120.279 119.800 0.121 0.000 2.306 28 Q HA 0.370 4.665 4.340 -0.075 0.000 0.241 28 Q C -0.098 175.976 176.000 0.124 0.000 0.948 28 Q CA 0.095 55.968 55.803 0.116 0.000 0.886 28 Q CB 1.870 30.656 28.738 0.080 0.000 1.227 28 Q HN 0.014 nan 8.270 nan 0.000 0.457 29 S N 2.143 117.909 115.700 0.110 0.000 2.600 29 S HA 0.662 5.087 4.470 -0.075 0.000 0.300 29 S C -2.308 172.251 174.600 -0.068 0.000 1.087 29 S CA -1.127 57.069 58.200 -0.007 0.000 0.965 29 S CB 2.036 65.194 63.200 -0.071 0.000 1.089 29 S HN 0.459 nan 8.310 nan 0.000 0.496 30 P HA 0.540 nan 4.420 nan 0.000 0.293 30 P C -0.991 176.139 177.300 -0.283 0.000 1.304 30 P CA -0.410 62.348 63.100 -0.569 0.000 0.767 30 P CB 0.672 31.834 31.700 -0.897 0.000 1.247 31 V N -4.453 115.322 119.914 -0.231 0.000 3.206 31 V HA 0.554 4.629 4.120 -0.075 0.000 0.305 31 V C -1.078 174.957 176.094 -0.098 0.000 1.257 31 V CA -1.064 61.134 62.300 -0.169 0.000 1.057 31 V CB 1.399 33.039 31.823 -0.305 0.000 1.075 31 V HN 0.471 nan 8.190 nan 0.000 0.443 32 D N 0.583 120.908 120.400 -0.124 0.000 2.256 32 D HA 0.489 5.084 4.640 -0.075 0.000 0.250 32 D C -0.410 175.787 176.300 -0.173 0.000 1.093 32 D CA -0.224 53.709 54.000 -0.111 0.000 0.882 32 D CB 1.034 41.769 40.800 -0.108 0.000 1.185 32 D HN 0.670 nan 8.370 nan 0.000 0.437 33 I N 3.646 124.095 120.570 -0.201 0.000 2.307 33 I HA 0.140 4.265 4.170 -0.075 0.000 0.287 33 I C 0.066 175.977 176.117 -0.344 0.000 1.054 33 I CA -0.567 60.520 61.300 -0.354 0.000 1.218 33 I CB 0.928 38.588 38.000 -0.565 0.000 1.398 33 I HN 0.383 nan 8.210 nan 0.000 0.475 34 D N 5.592 125.848 120.400 -0.239 0.000 2.339 34 D HA 0.022 4.617 4.640 -0.075 0.000 0.241 34 D C 1.405 177.640 176.300 -0.108 0.000 1.183 34 D CA -0.151 53.771 54.000 -0.129 0.000 0.859 34 D CB 1.497 42.255 40.800 -0.069 0.000 1.067 34 D HN 0.666 nan 8.370 nan 0.000 0.484 35 T N 1.755 116.277 114.554 -0.053 0.000 2.897 35 T HA -0.204 4.101 4.350 -0.075 0.000 0.271 35 T C 1.270 175.960 174.700 -0.016 0.000 1.084 35 T CA 1.204 63.305 62.100 0.002 0.000 1.123 35 T CB -0.285 68.637 68.868 0.091 0.000 0.865 35 T HN 0.468 nan 8.240 nan 0.000 0.496 36 H N 1.217 120.278 119.070 -0.016 0.000 2.497 36 H HA 0.176 4.686 4.556 -0.075 0.000 0.282 36 H C 2.576 177.895 175.328 -0.015 0.000 1.003 36 H CA 1.570 57.614 56.048 -0.006 0.000 1.307 36 H CB -0.005 29.751 29.762 -0.010 0.000 1.437 36 H HN 0.649 nan 8.280 nan 0.000 0.544 37 T N -2.707 111.894 114.554 0.079 0.000 3.040 37 T HA 0.378 4.683 4.350 -0.075 0.000 0.250 37 T C 1.124 175.827 174.700 0.005 0.000 1.058 37 T CA 0.085 62.202 62.100 0.028 0.000 0.988 37 T CB 0.068 68.938 68.868 0.002 0.000 0.993 37 T HN 0.254 nan 8.240 nan 0.000 0.519 38 A N 2.941 125.758 122.820 -0.004 0.000 2.506 38 A HA 0.520 4.795 4.320 -0.075 0.000 0.320 38 A C 0.477 178.082 177.584 0.035 0.000 1.424 38 A CA -0.966 51.082 52.037 0.018 0.000 1.044 38 A CB -0.090 18.910 19.000 -0.000 0.000 1.140 38 A HN 0.679 nan 8.150 nan 0.000 0.538 39 K N 1.728 122.141 120.400 0.022 0.000 2.107 39 K HA 0.375 4.650 4.320 -0.075 0.000 0.251 39 K C -0.479 176.123 176.600 0.003 0.000 1.012 39 K CA -0.626 55.668 56.287 0.011 0.000 0.920 39 K CB 0.742 33.247 32.500 0.009 0.000 1.033 39 K HN 0.450 nan 8.250 nan 0.000 0.478 40 Y N 1.196 121.431 120.300 -0.108 0.000 2.359 40 Y HA 0.128 4.633 4.550 -0.075 0.000 0.330 40 Y C -0.994 174.865 175.900 -0.069 0.000 1.143 40 Y CA -0.348 57.674 58.100 -0.129 0.000 1.318 40 Y CB 0.960 39.339 38.460 -0.135 0.000 1.234 40 Y HN 0.782 nan 8.280 nan 0.000 0.522 41 D N 8.569 128.446 120.400 -0.873 0.000 2.462 41 D HA 0.321 4.916 4.640 -0.075 0.000 0.245 41 D C -2.087 173.663 176.300 -0.917 0.000 1.122 41 D CA -2.529 51.031 54.000 -0.734 0.000 0.864 41 D CB 1.797 42.426 40.800 -0.285 0.000 1.098 41 D HN 0.367 nan 8.370 nan 0.000 0.541 42 P HA -0.155 nan 4.420 nan 0.000 0.218 42 P C 1.120 178.343 177.300 -0.129 0.000 1.149 42 P CA 0.762 63.651 63.100 -0.352 0.000 0.817 42 P CB 0.109 31.735 31.700 -0.124 0.000 0.785 43 S N -0.643 114.976 115.700 -0.134 0.000 2.500 43 S HA -0.069 4.356 4.470 -0.075 0.000 0.239 43 S C 1.051 175.636 174.600 -0.025 0.000 0.989 43 S CA 0.221 58.388 58.200 -0.056 0.000 0.951 43 S CB -1.431 61.739 63.200 -0.050 0.000 0.759 43 S HN 0.085 nan 8.310 nan 0.000 0.523 44 L N 1.896 123.098 121.223 -0.036 0.000 2.360 44 L HA 0.335 4.630 4.340 -0.075 0.000 0.276 44 L C 0.317 177.231 176.870 0.073 0.000 1.121 44 L CA -0.434 54.430 54.840 0.041 0.000 0.845 44 L CB 0.582 42.673 42.059 0.053 0.000 1.143 44 L HN 0.056 nan 8.230 nan 0.000 0.452 45 K N 3.969 124.418 120.400 0.082 0.000 2.109 45 K HA 0.416 4.691 4.320 -0.075 0.000 0.243 45 K C -2.331 174.330 176.600 0.102 0.000 1.006 45 K CA -1.470 54.858 56.287 0.070 0.000 0.917 45 K CB 0.185 32.706 32.500 0.035 0.000 1.081 45 K HN 0.245 nan 8.250 nan 0.000 0.468 46 P HA -0.062 nan 4.420 nan 0.000 0.266 46 P C -0.916 176.414 177.300 0.050 0.000 1.195 46 P CA -0.230 62.913 63.100 0.072 0.000 0.768 46 P CB 0.383 32.101 31.700 0.029 0.000 0.838 47 L N 3.374 124.638 121.223 0.068 0.000 2.319 47 L HA 0.237 4.532 4.340 -0.075 0.000 0.280 47 L C -0.011 176.800 176.870 -0.099 0.000 1.099 47 L CA 0.518 55.323 54.840 -0.058 0.000 0.828 47 L CB 0.220 42.209 42.059 -0.117 0.000 1.150 47 L HN 0.272 nan 8.230 nan 0.000 0.442 48 S N 5.076 120.694 115.700 -0.137 0.000 2.520 48 S HA 0.498 4.923 4.470 -0.075 0.000 0.324 48 S C -0.692 173.780 174.600 -0.214 0.000 1.069 48 S CA -0.572 57.542 58.200 -0.143 0.000 1.121 48 S CB 0.642 63.780 63.200 -0.102 0.000 0.971 48 S HN 0.427 nan 8.310 nan 0.000 0.463 49 V N 5.358 125.109 119.914 -0.271 0.000 2.328 49 V HA 0.432 4.508 4.120 -0.075 0.000 0.278 49 V C -0.101 175.752 176.094 -0.402 0.000 1.021 49 V CA -0.509 61.517 62.300 -0.457 0.000 0.838 49 V CB 1.384 32.836 31.823 -0.618 0.000 0.999 49 V HN 0.879 nan 8.190 nan 0.000 0.447 50 S N 5.251 120.777 115.700 -0.289 0.000 2.516 50 S HA 0.446 4.871 4.470 -0.075 0.000 0.268 50 S C -0.232 174.441 174.600 0.122 0.000 1.251 50 S CA -0.383 57.760 58.200 -0.095 0.000 1.153 50 S CB 0.175 63.355 63.200 -0.034 0.000 1.009 50 S HN 0.659 nan 8.310 nan 0.000 0.479 51 Y N 1.487 121.765 120.300 -0.037 0.000 2.481 51 Y HA 0.114 4.621 4.550 -0.072 0.000 0.247 51 Y C 1.889 177.776 175.900 -0.023 0.000 1.151 51 Y CA -1.311 56.765 58.100 -0.039 0.000 1.238 51 Y CB -0.229 38.202 38.460 -0.049 0.000 1.179 51 Y HN 0.587 nan 8.280 nan 0.000 0.524 52 D N -0.223 120.253 120.400 0.127 0.000 2.309 52 D HA -0.215 4.381 4.640 -0.075 0.000 0.212 52 D C 1.264 177.604 176.300 0.066 0.000 0.968 52 D CA 0.887 54.931 54.000 0.073 0.000 0.882 52 D CB 0.132 40.956 40.800 0.039 0.000 0.918 52 D HN 0.293 nan 8.370 nan 0.000 0.503 53 Q N 0.300 120.145 119.800 0.075 0.000 2.280 53 Q HA 0.330 4.625 4.340 -0.075 0.000 0.201 53 Q C -0.064 175.984 176.000 0.081 0.000 0.890 53 Q CA -0.180 55.663 55.803 0.066 0.000 0.947 53 Q CB 0.496 29.267 28.738 0.055 0.000 1.081 53 Q HN 0.321 nan 8.270 nan 0.000 0.502 54 A N 0.202 123.074 122.820 0.086 0.000 2.520 54 A HA 0.285 4.560 4.320 -0.075 0.000 0.245 54 A C -0.220 177.500 177.584 0.228 0.000 1.072 54 A CA 0.298 52.402 52.037 0.112 0.000 0.761 54 A CB 0.271 19.274 19.000 0.006 0.000 1.004 54 A HN 0.225 nan 8.150 nan 0.000 0.499 55 T N 2.861 117.600 114.554 0.308 0.000 2.893 55 T HA 0.415 4.720 4.350 -0.075 0.000 0.324 55 T C 0.361 175.232 174.700 0.285 0.000 1.082 55 T CA -0.072 62.176 62.100 0.247 0.000 0.983 55 T CB 0.386 69.344 68.868 0.149 0.000 1.005 55 T HN 0.912 nan 8.240 nan 0.000 0.475 56 S N 3.754 119.539 115.700 0.143 0.000 2.565 56 S HA 0.460 4.885 4.470 -0.075 0.000 0.276 56 S C 0.894 175.399 174.600 -0.158 0.000 1.326 56 S CA -0.766 57.247 58.200 -0.313 0.000 1.045 56 S CB 0.753 63.829 63.200 -0.207 0.000 0.918 56 S HN 0.578 nan 8.310 nan 0.000 0.505 57 L N 1.433 122.526 121.223 -0.217 0.000 2.590 57 L HA 0.408 4.703 4.340 -0.075 0.000 0.181 57 L C 1.129 177.972 176.870 -0.044 0.000 1.134 57 L CA -0.072 54.715 54.840 -0.089 0.000 0.850 57 L CB -0.069 41.948 42.059 -0.071 0.000 1.172 57 L HN 0.870 nan 8.230 nan 0.000 0.498 58 R N -0.435 120.016 120.500 -0.082 0.000 2.766 58 R HA 0.631 4.926 4.340 -0.075 0.000 0.270 58 R C -1.483 174.722 176.300 -0.158 0.000 1.035 58 R CA -0.732 55.349 56.100 -0.031 0.000 0.911 58 R CB 2.108 32.381 30.300 -0.045 0.000 1.243 58 R HN -0.011 nan 8.270 nan 0.000 0.460 59 I N 1.645 122.097 120.570 -0.197 0.000 2.582 59 I HA 0.584 4.709 4.170 -0.075 0.000 0.292 59 I C -1.830 174.176 176.117 -0.185 0.000 1.066 59 I CA -1.324 59.769 61.300 -0.346 0.000 1.053 59 I CB 1.996 39.562 38.000 -0.722 0.000 1.241 59 I HN 0.735 nan 8.210 nan 0.000 0.421 60 L N 4.861 126.014 121.223 -0.117 0.000 2.568 60 L HA 0.652 4.947 4.340 -0.075 0.000 0.257 60 L C -1.356 175.524 176.870 0.016 0.000 1.024 60 L CA -0.704 54.102 54.840 -0.057 0.000 0.854 60 L CB 1.339 43.365 42.059 -0.055 0.000 1.460 60 L HN 0.495 nan 8.230 nan 0.000 0.409 61 N N 1.171 119.877 118.700 0.010 0.000 2.476 61 N HA 0.283 4.978 4.740 -0.075 0.000 0.257 61 N C -0.598 174.911 175.510 -0.002 0.000 0.970 61 N CA -0.355 52.721 53.050 0.044 0.000 0.938 61 N CB 0.972 39.475 38.487 0.027 0.000 1.144 61 N HN 0.865 nan 8.380 nan 0.000 0.500 62 N N 2.934 121.631 118.700 -0.006 0.000 2.268 62 N HA 0.169 4.864 4.740 -0.075 0.000 0.204 62 N C 1.060 176.415 175.510 -0.259 0.000 1.124 62 N CA 0.319 53.325 53.050 -0.074 0.000 0.838 62 N CB 0.092 38.582 38.487 0.005 0.000 0.994 62 N HN 0.682 nan 8.380 nan 0.000 0.489 63 G N 0.026 108.724 108.800 -0.169 0.000 2.225 63 G HA2 -0.309 3.606 3.960 -0.075 0.000 0.254 63 G HA3 -0.309 3.606 3.960 -0.075 0.000 0.254 63 G C 0.645 175.481 174.900 -0.105 0.000 0.988 63 G CA 0.543 45.528 45.100 -0.192 0.000 0.625 63 G HN 0.553 nan 8.290 nan 0.000 0.527 64 H N -0.237 118.948 119.070 0.191 0.000 2.855 64 H HA 0.663 5.180 4.556 -0.065 0.000 0.259 64 H C 1.307 176.757 175.328 0.202 0.000 0.972 64 H CA 1.434 57.665 56.048 0.305 0.000 1.213 64 H CB 0.905 30.813 29.762 0.244 0.000 1.451 64 H HN 1.345 nan 8.280 nan 0.000 0.484 65 A N 0.681 123.610 122.820 0.183 0.000 2.429 65 A HA 0.393 4.668 4.320 -0.075 0.000 0.295 65 A C -1.871 175.824 177.584 0.185 0.000 1.032 65 A CA -0.685 51.418 52.037 0.110 0.000 0.572 65 A CB -0.159 18.797 19.000 -0.074 0.000 1.487 65 A HN 0.104 nan 8.150 nan 0.000 0.632 66 F N 0.500 120.545 119.950 0.159 0.000 2.482 66 F HA 0.864 5.363 4.527 -0.046 0.000 0.331 66 F C -0.565 175.257 175.800 0.037 0.000 1.115 66 F CA -1.167 56.857 58.000 0.039 0.000 0.955 66 F CB 1.225 40.202 39.000 -0.038 0.000 1.136 66 F HN 0.343 nan 8.300 nan 0.000 0.452 67 N N 2.042 120.781 118.700 0.064 0.000 2.370 67 N HA 0.598 5.293 4.740 -0.075 0.000 0.303 67 N C -1.435 173.952 175.510 -0.206 0.000 1.103 67 N CA -0.796 52.212 53.050 -0.069 0.000 0.848 67 N CB 2.424 40.867 38.487 -0.072 0.000 1.235 67 N HN 0.548 nan 8.380 nan 0.000 0.496 68 V N 1.592 121.217 119.914 -0.482 0.000 2.326 68 V HA 0.259 4.335 4.120 -0.075 0.000 0.281 68 V C -0.006 175.755 176.094 -0.556 0.000 1.015 68 V CA -0.640 61.230 62.300 -0.716 0.000 0.823 68 V CB 0.766 31.802 31.823 -1.311 0.000 1.009 68 V HN 0.546 nan 8.190 nan 0.000 0.436 69 E N 3.917 123.878 120.200 -0.399 0.000 2.283 69 E HA 0.625 4.930 4.350 -0.075 0.000 0.271 69 E C -1.360 175.009 176.600 -0.386 0.000 1.031 69 E CA -0.356 55.902 56.400 -0.236 0.000 0.868 69 E CB 1.690 31.302 29.700 -0.148 0.000 1.094 69 E HN 0.467 nan 8.360 nan 0.000 0.401 70 F N 0.256 120.171 119.950 -0.058 0.000 2.593 70 F HA 0.152 4.638 4.527 -0.068 0.000 0.320 70 F C 0.044 175.852 175.800 0.013 0.000 1.060 70 F CA -1.162 56.836 58.000 -0.003 0.000 0.940 70 F CB 1.374 40.374 39.000 -0.001 0.000 1.268 70 F HN 0.317 nan 8.300 nan 0.000 0.475 71 D N 1.477 122.008 120.400 0.218 0.000 2.358 71 D HA 0.074 4.669 4.640 -0.075 0.000 0.258 71 D C -0.257 176.152 176.300 0.181 0.000 1.223 71 D CA -0.079 54.011 54.000 0.151 0.000 0.886 71 D CB 0.404 41.273 40.800 0.115 0.000 1.120 71 D HN 0.525 nan 8.370 nan 0.000 0.482 72 D N 1.732 122.245 120.400 0.189 0.000 2.892 72 D HA -0.013 4.582 4.640 -0.075 0.000 0.291 72 D C 0.418 176.875 176.300 0.262 0.000 1.341 72 D CA -0.316 53.833 54.000 0.248 0.000 0.844 72 D CB -0.174 40.870 40.800 0.407 0.000 1.093 72 D HN 0.235 nan 8.370 nan 0.000 0.480 73 S N -0.917 114.887 115.700 0.173 0.000 2.503 73 S HA 0.068 4.493 4.470 -0.075 0.000 0.217 73 S C 0.727 175.400 174.600 0.120 0.000 0.999 73 S CA 0.028 58.319 58.200 0.151 0.000 0.914 73 S CB 0.184 63.446 63.200 0.104 0.000 0.782 73 S HN 0.298 nan 8.310 nan 0.000 0.520 74 Q N 0.092 119.949 119.800 0.095 0.000 2.544 74 Q HA 0.386 4.681 4.340 -0.075 0.000 0.291 74 Q C -1.588 174.428 176.000 0.027 0.000 1.068 74 Q CA -0.926 54.910 55.803 0.055 0.000 0.785 74 Q CB 1.092 29.859 28.738 0.048 0.000 1.481 74 Q HN 0.043 nan 8.270 nan 0.000 0.430 75 D N 1.316 121.714 120.400 -0.002 0.000 3.032 75 D HA 0.045 4.640 4.640 -0.075 0.000 0.241 75 D C 0.299 176.601 176.300 0.003 0.000 1.196 75 D CA 0.407 54.391 54.000 -0.026 0.000 0.927 75 D CB 0.284 41.057 40.800 -0.045 0.000 1.129 75 D HN 0.315 nan 8.370 nan 0.000 0.458 76 K N 0.279 120.694 120.400 0.025 0.000 2.031 76 K HA 0.049 4.324 4.320 -0.075 0.000 0.205 76 K C 0.880 177.514 176.600 0.056 0.000 1.049 76 K CA 0.638 56.951 56.287 0.043 0.000 0.939 76 K CB 0.396 32.933 32.500 0.062 0.000 0.717 76 K HN 0.068 nan 8.250 nan 0.000 0.438 77 A N 1.742 124.593 122.820 0.051 0.000 2.323 77 A HA 0.473 4.748 4.320 -0.075 0.000 0.305 77 A C -0.475 177.192 177.584 0.139 0.000 1.275 77 A CA -0.709 51.384 52.037 0.095 0.000 0.804 77 A CB 0.713 19.635 19.000 -0.130 0.000 1.152 77 A HN 0.039 nan 8.150 nan 0.000 0.487 78 V N 0.395 120.421 119.914 0.187 0.000 3.102 78 V HA 0.924 4.999 4.120 -0.075 0.000 0.312 78 V C -1.084 175.052 176.094 0.069 0.000 1.135 78 V CA -1.053 61.318 62.300 0.118 0.000 1.022 78 V CB 1.780 33.610 31.823 0.011 0.000 1.056 78 V HN 0.934 nan 8.190 nan 0.000 0.436 79 L N 2.620 123.815 121.223 -0.047 0.000 2.385 79 L HA 0.880 5.175 4.340 -0.075 0.000 0.273 79 L C -0.372 176.407 176.870 -0.151 0.000 0.990 79 L CA -0.006 54.694 54.840 -0.233 0.000 0.821 79 L CB 1.540 43.225 42.059 -0.623 0.000 1.279 79 L HN 1.110 nan 8.230 nan 0.000 0.412 80 K N 2.938 123.242 120.400 -0.159 0.000 2.428 80 K HA 0.926 5.201 4.320 -0.075 0.000 0.279 80 K C -0.094 176.433 176.600 -0.121 0.000 1.041 80 K CA -0.631 55.599 56.287 -0.095 0.000 0.887 80 K CB 0.801 33.272 32.500 -0.048 0.000 1.535 80 K HN 0.973 nan 8.250 nan 0.000 0.417 81 G N -0.563 108.192 108.800 -0.074 0.000 2.593 81 G HA2 0.143 4.058 3.960 -0.075 0.000 0.237 81 G HA3 0.143 4.058 3.960 -0.075 0.000 0.237 81 G C 0.611 175.467 174.900 -0.074 0.000 1.312 81 G CA 0.552 45.616 45.100 -0.060 0.000 0.896 81 G HN 1.776 nan 8.290 nan 0.000 0.574 82 G N -0.678 108.107 108.800 -0.025 0.000 2.611 82 G HA2 -0.068 3.847 3.960 -0.075 0.000 0.301 82 G HA3 -0.068 3.847 3.960 -0.075 0.000 0.301 82 G C -0.430 174.491 174.900 0.035 0.000 1.233 82 G CA 1.790 46.906 45.100 0.026 0.000 0.993 82 G HN 1.601 nan 8.290 nan 0.000 0.553 83 P HA 0.315 nan 4.420 nan 0.000 0.268 83 P C 0.624 177.907 177.300 -0.029 0.000 1.329 83 P CA 0.008 63.115 63.100 0.012 0.000 0.899 83 P CB 0.057 31.782 31.700 0.041 0.000 1.378 84 L N 0.312 121.492 121.223 -0.072 0.000 2.418 84 L HA 0.355 4.650 4.340 -0.075 0.000 0.265 84 L C 0.445 177.348 176.870 0.055 0.000 1.143 84 L CA -0.342 54.473 54.840 -0.042 0.000 0.809 84 L CB 0.311 42.274 42.059 -0.160 0.000 1.124 84 L HN -0.225 nan 8.230 nan 0.000 0.456 85 D N 1.269 121.758 120.400 0.149 0.000 2.217 85 D HA 0.463 5.058 4.640 -0.075 0.000 0.243 85 D C 0.548 176.895 176.300 0.078 0.000 1.054 85 D CA 0.495 54.545 54.000 0.084 0.000 0.838 85 D CB 1.827 42.658 40.800 0.052 0.000 1.162 85 D HN 0.743 nan 8.370 nan 0.000 0.472 86 G N 2.642 111.447 108.800 0.009 0.000 2.578 86 G HA2 -0.240 3.675 3.960 -0.075 0.000 0.275 86 G HA3 -0.240 3.675 3.960 -0.075 0.000 0.275 86 G C -0.087 174.806 174.900 -0.011 0.000 1.271 86 G CA 0.018 45.094 45.100 -0.039 0.000 0.941 86 G HN 0.534 nan 8.290 nan 0.000 0.564 87 T N 0.197 114.690 114.554 -0.101 0.000 2.929 87 T HA 0.615 4.920 4.350 -0.075 0.000 0.284 87 T C -1.065 173.508 174.700 -0.212 0.000 1.014 87 T CA 0.099 62.145 62.100 -0.090 0.000 1.051 87 T CB 1.524 70.312 68.868 -0.133 0.000 1.028 87 T HN 0.494 nan 8.240 nan 0.000 0.485 88 Y N 1.088 121.269 120.300 -0.198 0.000 2.346 88 Y HA 0.423 4.927 4.550 -0.076 0.000 0.332 88 Y C 0.506 176.288 175.900 -0.196 0.000 0.985 88 Y CA -1.012 56.961 58.100 -0.211 0.000 1.112 88 Y CB 1.352 39.718 38.460 -0.157 0.000 1.170 88 Y HN 0.369 nan 8.280 nan 0.000 0.447 89 R N 2.754 123.078 120.500 -0.293 0.000 2.308 89 R HA 0.374 4.670 4.340 -0.075 0.000 0.305 89 R C -0.796 175.506 176.300 0.003 0.000 1.053 89 R CA -1.021 54.944 56.100 -0.225 0.000 0.957 89 R CB 1.082 31.081 30.300 -0.502 0.000 1.022 89 R HN 0.535 nan 8.270 nan 0.000 0.461 90 L N 4.078 125.357 121.223 0.092 0.000 2.455 90 L HA 0.084 4.379 4.340 -0.075 0.000 0.272 90 L C 0.512 177.356 176.870 -0.044 0.000 1.174 90 L CA 0.850 55.604 54.840 -0.144 0.000 0.869 90 L CB 0.540 42.368 42.059 -0.386 0.000 1.130 90 L HN 0.816 nan 8.230 nan 0.000 0.474 91 I N 2.017 122.580 120.570 -0.012 0.000 4.433 91 I HA 0.206 4.331 4.170 -0.075 0.000 0.322 91 I C -0.537 175.641 176.117 0.101 0.000 1.284 91 I CA 0.085 61.438 61.300 0.088 0.000 1.269 91 I CB 0.268 38.277 38.000 0.015 0.000 1.219 91 I HN 0.920 nan 8.210 nan 0.000 0.436 92 Q N 0.641 120.478 119.800 0.062 0.000 2.900 92 Q HA 0.351 4.646 4.340 -0.075 0.000 0.297 92 Q C -1.450 174.624 176.000 0.123 0.000 0.889 92 Q CA -0.808 55.062 55.803 0.111 0.000 0.777 92 Q CB 1.114 29.851 28.738 -0.001 0.000 1.518 92 Q HN 0.131 nan 8.270 nan 0.000 0.430 93 F N -1.167 118.860 119.950 0.128 0.000 2.626 93 F HA 0.944 5.427 4.527 -0.075 0.000 0.311 93 F C -0.928 174.832 175.800 -0.067 0.000 1.088 93 F CA -0.568 57.409 58.000 -0.038 0.000 0.949 93 F CB 1.767 40.701 39.000 -0.109 0.000 1.322 93 F HN 0.922 nan 8.300 nan 0.000 0.461 94 H N -0.786 118.308 119.070 0.040 0.000 2.928 94 H HA 0.681 5.190 4.556 -0.078 0.000 0.285 94 H C -2.198 172.817 175.328 -0.523 0.000 1.438 94 H CA -1.193 54.710 56.048 -0.243 0.000 1.176 94 H CB 1.761 31.415 29.762 -0.180 0.000 1.864 94 H HN 0.657 nan 8.280 nan 0.000 0.567 95 F N -0.558 119.241 119.950 -0.252 0.000 2.629 95 F HA 0.513 4.991 4.527 -0.080 0.000 0.316 95 F C -0.034 175.693 175.800 -0.122 0.000 1.081 95 F CA -0.683 57.245 58.000 -0.119 0.000 0.954 95 F CB 2.008 40.952 39.000 -0.093 0.000 1.337 95 F HN 0.409 nan 8.300 nan 0.000 0.474 96 H N -0.109 119.230 119.070 0.447 0.000 2.679 96 H HA 0.409 4.925 4.556 -0.066 0.000 0.360 96 H C -1.555 174.095 175.328 0.536 0.000 1.105 96 H CA -0.883 55.322 56.048 0.262 0.000 1.196 96 H CB 2.391 32.264 29.762 0.184 0.000 1.636 96 H HN 0.808 nan 8.280 nan 0.000 0.531 97 W N 1.287 122.842 121.300 0.425 0.000 3.025 97 W HA 0.670 5.273 4.660 -0.095 0.000 0.343 97 W C -0.929 175.862 176.519 0.454 0.000 1.246 97 W CA -1.279 56.313 57.345 0.412 0.000 1.178 97 W CB 0.495 30.224 29.460 0.447 0.000 1.463 97 W HN 0.711 nan 8.180 nan 0.000 0.578 98 G N -0.251 108.909 108.800 0.601 0.000 2.667 98 G HA2 0.435 4.350 3.960 -0.075 0.000 0.310 98 G HA3 0.435 4.350 3.960 -0.075 0.000 0.310 98 G C 0.200 175.362 174.900 0.437 0.000 1.259 98 G CA -0.459 44.953 45.100 0.520 0.000 1.019 98 G HN 0.939 nan 8.290 nan 0.000 0.496 99 S N -1.328 114.576 115.700 0.340 0.000 2.522 99 S HA 0.182 4.607 4.470 -0.075 0.000 0.227 99 S C 0.724 175.445 174.600 0.201 0.000 0.986 99 S CA 0.402 58.754 58.200 0.254 0.000 0.929 99 S CB -0.877 62.444 63.200 0.202 0.000 0.769 99 S HN 0.835 nan 8.310 nan 0.000 0.529 100 L N -2.676 118.666 121.223 0.198 0.000 2.518 100 L HA 0.667 4.963 4.340 -0.075 0.000 0.257 100 L C -0.678 176.268 176.870 0.127 0.000 0.980 100 L CA -1.070 53.852 54.840 0.136 0.000 0.837 100 L CB 0.848 42.970 42.059 0.105 0.000 1.410 100 L HN -0.297 nan 8.230 nan 0.000 0.410 101 D N 1.753 122.206 120.400 0.088 0.000 2.280 101 D HA -0.117 4.478 4.640 -0.075 0.000 0.206 101 D C 1.971 178.304 176.300 0.055 0.000 0.988 101 D CA 2.151 56.194 54.000 0.071 0.000 0.886 101 D CB 0.081 40.905 40.800 0.040 0.000 0.914 101 D HN 0.895 nan 8.370 nan 0.000 0.473 102 G N -0.420 108.404 108.800 0.040 0.000 2.422 102 G HA2 -0.173 3.743 3.960 -0.075 0.000 0.218 102 G HA3 -0.173 3.743 3.960 -0.075 0.000 0.218 102 G C 0.708 175.596 174.900 -0.021 0.000 1.140 102 G CA 0.397 45.498 45.100 0.002 0.000 0.775 102 G HN 0.374 nan 8.290 nan 0.000 0.545 103 Q N -1.801 118.007 119.800 0.013 0.000 2.495 103 Q HA 0.607 4.902 4.340 -0.075 0.000 0.283 103 Q C 0.251 176.253 176.000 0.003 0.000 1.097 103 Q CA -0.237 55.524 55.803 -0.069 0.000 0.836 103 Q CB 1.966 30.657 28.738 -0.078 0.000 1.426 103 Q HN 0.338 nan 8.270 nan 0.000 0.459 104 G N 0.581 109.271 108.800 -0.182 0.000 3.768 104 G HA2 -0.142 3.773 3.960 -0.075 0.000 0.214 104 G HA3 -0.142 3.773 3.960 -0.075 0.000 0.214 104 G C -0.008 174.919 174.900 0.047 0.000 1.058 104 G CA 0.190 45.327 45.100 0.062 0.000 0.890 104 G HN 0.989 nan 8.290 nan 0.000 0.393 105 S N 0.506 116.233 115.700 0.044 0.000 2.614 105 S HA 0.585 5.011 4.470 -0.075 0.000 0.265 105 S C 0.824 175.436 174.600 0.019 0.000 1.303 105 S CA 0.616 58.932 58.200 0.193 0.000 1.000 105 S CB 2.037 65.480 63.200 0.406 0.000 0.935 105 S HN 0.372 nan 8.310 nan 0.000 0.551 106 E N 0.406 120.686 120.200 0.132 0.000 2.079 106 E HA 0.050 4.355 4.350 -0.075 0.000 0.191 106 E C -0.029 176.536 176.600 -0.059 0.000 0.961 106 E CA 0.462 56.861 56.400 -0.002 0.000 0.823 106 E CB -0.165 29.488 29.700 -0.079 0.000 0.789 106 E HN 0.760 nan 8.360 nan 0.000 0.459 107 H N 0.482 119.660 119.070 0.181 0.000 2.603 107 H HA 0.177 4.688 4.556 -0.076 0.000 0.370 107 H C 0.059 175.503 175.328 0.194 0.000 1.225 107 H CA 0.413 56.568 56.048 0.178 0.000 1.410 107 H CB 1.003 30.936 29.762 0.285 0.000 1.495 107 H HN 0.009 nan 8.280 nan 0.000 0.602 108 T N -1.463 113.205 114.554 0.190 0.000 2.903 108 T HA 0.568 4.873 4.350 -0.075 0.000 0.299 108 T C -1.003 173.670 174.700 -0.044 0.000 1.093 108 T CA -1.020 61.085 62.100 0.009 0.000 1.002 108 T CB 1.140 69.964 68.868 -0.074 0.000 1.127 108 T HN 0.278 nan 8.240 nan 0.000 0.488 109 V N 2.542 122.386 119.914 -0.117 0.000 2.357 109 V HA 0.345 4.420 4.120 -0.075 0.000 0.284 109 V C -0.317 175.704 176.094 -0.122 0.000 1.018 109 V CA -0.573 61.640 62.300 -0.145 0.000 0.841 109 V CB 0.783 32.572 31.823 -0.056 0.000 0.991 109 V HN 1.128 nan 8.190 nan 0.000 0.437 110 D N 4.978 125.305 120.400 -0.122 0.000 2.686 110 D HA -0.179 4.416 4.640 -0.075 0.000 0.235 110 D C 0.951 177.197 176.300 -0.090 0.000 1.160 110 D CA 0.806 54.759 54.000 -0.079 0.000 0.645 110 D CB -0.398 40.388 40.800 -0.023 0.000 1.039 110 D HN 0.796 nan 8.370 nan 0.000 0.423 111 K N -2.471 117.867 120.400 -0.105 0.000 3.446 111 K HA -0.214 4.061 4.320 -0.075 0.000 0.312 111 K C 0.076 176.596 176.600 -0.134 0.000 1.329 111 K CA 1.000 57.222 56.287 -0.107 0.000 0.935 111 K CB -1.306 31.140 32.500 -0.090 0.000 1.281 111 K HN 0.487 nan 8.250 nan 0.000 0.457 112 K N 1.573 121.872 120.400 -0.168 0.000 2.213 112 K HA 0.304 4.579 4.320 -0.075 0.000 0.270 112 K C 0.179 176.594 176.600 -0.309 0.000 1.002 112 K CA -0.445 55.693 56.287 -0.248 0.000 0.868 112 K CB 1.486 33.804 32.500 -0.303 0.000 1.093 112 K HN -0.012 nan 8.250 nan 0.000 0.454 113 K N 2.039 122.266 120.400 -0.288 0.000 2.098 113 K HA 0.295 4.570 4.320 -0.075 0.000 0.261 113 K C -0.693 175.724 176.600 -0.304 0.000 0.987 113 K CA -0.527 55.620 56.287 -0.233 0.000 0.916 113 K CB 0.747 33.115 32.500 -0.220 0.000 1.039 113 K HN 0.333 nan 8.250 nan 0.000 0.455 114 Y N -0.555 119.666 120.300 -0.132 0.000 2.596 114 Y HA 0.257 4.761 4.550 -0.076 0.000 0.326 114 Y C 1.221 177.146 175.900 0.042 0.000 1.167 114 Y CA -0.433 57.642 58.100 -0.041 0.000 1.246 114 Y CB 1.160 39.623 38.460 0.004 0.000 1.347 114 Y HN 0.721 nan 8.280 nan 0.000 0.515 115 A N 0.737 123.710 122.820 0.255 0.000 1.978 115 A HA 0.293 4.568 4.320 -0.075 0.000 0.220 115 A C 0.789 178.550 177.584 0.294 0.000 1.170 115 A CA 1.919 54.081 52.037 0.208 0.000 0.636 115 A CB -0.610 18.488 19.000 0.162 0.000 0.810 115 A HN 0.850 nan 8.150 nan 0.000 0.448 116 A N -2.145 120.899 122.820 0.373 0.000 2.515 116 A HA 0.640 4.915 4.320 -0.075 0.000 0.292 116 A C -1.013 176.866 177.584 0.491 0.000 1.065 116 A CA -0.110 52.214 52.037 0.477 0.000 0.641 116 A CB 0.534 19.878 19.000 0.574 0.000 1.306 116 A HN 0.255 nan 8.150 nan 0.000 0.441 117 E N -0.299 120.201 120.200 0.501 0.000 2.331 117 E HA 0.562 4.867 4.350 -0.075 0.000 0.275 117 E C -2.058 174.695 176.600 0.255 0.000 0.895 117 E CA -0.677 55.946 56.400 0.372 0.000 0.753 117 E CB 1.954 31.850 29.700 0.326 0.000 1.216 117 E HN 0.818 nan 8.360 nan 0.000 0.434 118 L N 4.093 125.390 121.223 0.123 0.000 2.307 118 L HA 0.436 4.731 4.340 -0.075 0.000 0.284 118 L C -1.551 175.274 176.870 -0.076 0.000 1.023 118 L CA -0.197 54.533 54.840 -0.183 0.000 0.810 118 L CB 1.198 43.135 42.059 -0.203 0.000 1.231 118 L HN 0.625 nan 8.230 nan 0.000 0.423 119 H N 5.831 124.701 119.070 -0.335 0.000 2.638 119 H HA 0.439 4.951 4.556 -0.073 0.000 0.317 119 H C -0.998 174.167 175.328 -0.272 0.000 1.006 119 H CA -0.827 55.064 56.048 -0.262 0.000 1.222 119 H CB 1.343 30.910 29.762 -0.326 0.000 1.419 119 H HN 0.491 nan 8.280 nan 0.000 0.489 120 L N 4.743 125.970 121.223 0.006 0.000 2.255 120 L HA 0.250 4.545 4.340 -0.075 0.000 0.289 120 L C -0.377 176.430 176.870 -0.104 0.000 1.046 120 L CA -0.713 54.119 54.840 -0.013 0.000 0.816 120 L CB 1.054 43.161 42.059 0.079 0.000 1.197 120 L HN 0.361 nan 8.230 nan 0.000 0.427 121 V N 3.107 122.930 119.914 -0.152 0.000 2.407 121 V HA 0.333 4.408 4.120 -0.075 0.000 0.278 121 V C -0.466 175.495 176.094 -0.221 0.000 1.037 121 V CA -0.561 61.693 62.300 -0.077 0.000 0.900 121 V CB 0.938 32.827 31.823 0.111 0.000 0.983 121 V HN 0.635 nan 8.190 nan 0.000 0.459 122 H N 3.349 122.505 119.070 0.143 0.000 2.747 122 H HA 0.641 5.154 4.556 -0.072 0.000 0.371 122 H C -0.762 174.816 175.328 0.416 0.000 1.161 122 H CA -0.768 55.409 56.048 0.214 0.000 1.167 122 H CB 1.489 31.327 29.762 0.127 0.000 1.732 122 H HN 0.765 nan 8.280 nan 0.000 0.544 123 W N 0.911 122.455 121.300 0.407 0.000 2.689 123 W HA 0.445 5.059 4.660 -0.076 0.000 0.340 123 W C -0.665 175.918 176.519 0.107 0.000 1.060 123 W CA -0.945 56.613 57.345 0.354 0.000 1.218 123 W CB 0.818 30.540 29.460 0.437 0.000 1.410 123 W HN 0.448 nan 8.180 nan 0.000 0.528 124 N N 2.401 121.089 118.700 -0.021 0.000 2.438 124 N HA -0.055 4.640 4.740 -0.075 0.000 0.267 124 N C 1.507 176.842 175.510 -0.291 0.000 1.222 124 N CA 0.809 53.471 53.050 -0.647 0.000 0.930 124 N CB 1.143 39.382 38.487 -0.413 0.000 1.083 124 N HN 0.520 nan 8.380 nan 0.000 0.476 125 T N 1.025 115.252 114.554 -0.545 0.000 2.977 125 T HA -0.193 4.112 4.350 -0.075 0.000 0.271 125 T C 1.512 176.108 174.700 -0.173 0.000 1.105 125 T CA 1.197 63.056 62.100 -0.401 0.000 1.116 125 T CB -0.098 68.524 68.868 -0.411 0.000 0.878 125 T HN 0.698 nan 8.240 nan 0.000 0.509 126 K N -0.117 120.108 120.400 -0.292 0.000 2.362 126 K HA -0.063 4.212 4.320 -0.075 0.000 0.200 126 K C 0.919 177.325 176.600 -0.323 0.000 1.046 126 K CA 0.786 56.875 56.287 -0.330 0.000 0.952 126 K CB -0.413 31.807 32.500 -0.467 0.000 0.753 126 K HN 0.379 nan 8.250 nan 0.000 0.466 127 Y N 0.797 121.138 120.300 0.067 0.000 2.470 127 Y HA 0.261 4.766 4.550 -0.075 0.000 0.284 127 Y C 1.784 177.782 175.900 0.162 0.000 1.188 127 Y CA -0.032 58.127 58.100 0.100 0.000 1.269 127 Y CB 0.330 38.845 38.460 0.092 0.000 1.094 127 Y HN 0.378 nan 8.280 nan 0.000 0.518 128 G N 0.031 109.018 108.800 0.313 0.000 2.746 128 G HA2 -0.362 3.553 3.960 -0.075 0.000 0.236 128 G HA3 -0.362 3.553 3.960 -0.075 0.000 0.236 128 G C 0.234 175.384 174.900 0.416 0.000 1.172 128 G CA 0.935 46.222 45.100 0.311 0.000 0.736 128 G HN 0.438 nan 8.290 nan 0.000 0.519 129 D N -1.887 118.644 120.400 0.219 0.000 2.753 129 D HA 0.397 4.992 4.640 -0.075 0.000 0.224 129 D C 0.755 176.708 176.300 -0.578 0.000 1.213 129 D CA -0.352 53.457 54.000 -0.317 0.000 0.833 129 D CB 1.150 41.867 40.800 -0.139 0.000 1.607 129 D HN -0.010 nan 8.370 nan 0.000 0.463 130 F N 2.814 121.996 119.950 -1.281 0.000 2.120 130 F HA -0.016 4.467 4.527 -0.073 0.000 0.300 130 F C 2.017 177.593 175.800 -0.373 0.000 1.095 130 F CA 2.542 59.981 58.000 -0.935 0.000 1.249 130 F CB -0.408 38.029 39.000 -0.938 0.000 0.995 130 F HN 0.541 nan 8.300 nan 0.000 0.480 131 G N 0.314 108.896 108.800 -0.364 0.000 2.440 131 G HA2 -0.261 3.654 3.960 -0.075 0.000 0.218 131 G HA3 -0.261 3.654 3.960 -0.075 0.000 0.218 131 G C 1.792 176.511 174.900 -0.302 0.000 1.154 131 G CA 0.887 45.796 45.100 -0.320 0.000 0.767 131 G HN 0.322 nan 8.290 nan 0.000 0.552 132 K N 0.634 120.901 120.400 -0.222 0.000 2.116 132 K HA 0.151 4.426 4.320 -0.075 0.000 0.203 132 K C 2.953 179.377 176.600 -0.293 0.000 1.052 132 K CA 0.808 56.982 56.287 -0.187 0.000 0.952 132 K CB -0.271 32.195 32.500 -0.056 0.000 0.729 132 K HN 0.259 nan 8.250 nan 0.000 0.446 133 A N 2.059 124.746 122.820 -0.221 0.000 1.865 133 A HA -0.169 4.107 4.320 -0.075 0.000 0.217 133 A C 2.431 179.847 177.584 -0.280 0.000 1.191 133 A CA 2.266 54.201 52.037 -0.171 0.000 0.623 133 A CB -1.109 17.989 19.000 0.163 0.000 0.826 133 A HN 0.189 nan 8.150 nan 0.000 0.444 134 V N -2.406 117.264 119.914 -0.406 0.000 2.828 134 V HA -0.247 3.829 4.120 -0.075 0.000 0.260 134 V C 1.579 177.526 176.094 -0.246 0.000 1.101 134 V CA 2.232 64.327 62.300 -0.342 0.000 1.123 134 V CB -1.137 30.407 31.823 -0.466 0.000 0.704 134 V HN 0.652 nan 8.190 nan 0.000 0.493 135 Q N -0.013 119.626 119.800 -0.269 0.000 2.246 135 Q HA 0.250 4.545 4.340 -0.075 0.000 0.202 135 Q C -0.049 175.811 176.000 -0.233 0.000 0.883 135 Q CA -0.044 55.632 55.803 -0.213 0.000 0.952 135 Q CB 0.339 28.963 28.738 -0.190 0.000 1.078 135 Q HN 0.657 nan 8.270 nan 0.000 0.493 136 Q N -0.479 119.145 119.800 -0.294 0.000 2.342 136 Q HA 0.232 4.528 4.340 -0.075 0.000 0.267 136 Q C -2.073 173.856 176.000 -0.119 0.000 1.038 136 Q CA -2.170 53.453 55.803 -0.300 0.000 0.832 136 Q CB 1.584 29.878 28.738 -0.738 0.000 1.323 136 Q HN -0.115 nan 8.270 nan 0.000 0.448 137 P HA -0.168 nan 4.420 nan 0.000 0.216 137 P C 0.283 177.617 177.300 0.056 0.000 1.150 137 P CA 1.520 64.630 63.100 0.017 0.000 0.843 137 P CB 0.305 32.028 31.700 0.037 0.000 0.787 138 D N -2.005 118.465 120.400 0.116 0.000 2.643 138 D HA 0.129 4.724 4.640 -0.075 0.000 0.244 138 D C 1.483 177.971 176.300 0.313 0.000 1.257 138 D CA -0.277 53.842 54.000 0.198 0.000 0.831 138 D CB -0.947 39.984 40.800 0.220 0.000 1.043 138 D HN 0.050 nan 8.370 nan 0.000 0.488 139 G N 0.155 109.072 108.800 0.195 0.000 2.464 139 G HA2 0.147 4.062 3.960 -0.075 0.000 0.217 139 G HA3 0.147 4.062 3.960 -0.075 0.000 0.217 139 G C 0.654 175.759 174.900 0.343 0.000 1.138 139 G CA 0.255 45.490 45.100 0.225 0.000 0.793 139 G HN 0.299 nan 8.290 nan 0.000 0.539 140 L N -0.472 120.923 121.223 0.287 0.000 2.354 140 L HA 0.758 5.053 4.340 -0.075 0.000 0.264 140 L C -0.702 176.212 176.870 0.073 0.000 1.008 140 L CA -1.208 53.807 54.840 0.293 0.000 0.819 140 L CB 2.524 44.665 42.059 0.137 0.000 1.339 140 L HN -0.023 nan 8.230 nan 0.000 0.420 141 A N 1.803 124.599 122.820 -0.039 0.000 2.357 141 A HA 0.736 5.011 4.320 -0.075 0.000 0.295 141 A C -1.099 176.347 177.584 -0.229 0.000 1.121 141 A CA -0.438 51.362 52.037 -0.394 0.000 0.742 141 A CB 1.462 19.932 19.000 -0.884 0.000 1.181 141 A HN 0.341 nan 8.150 nan 0.000 0.454 142 V N 3.448 123.073 119.914 -0.483 0.000 2.384 142 V HA 0.354 4.429 4.120 -0.075 0.000 0.287 142 V C -0.458 175.449 176.094 -0.312 0.000 1.020 142 V CA -0.513 61.515 62.300 -0.454 0.000 0.850 142 V CB 1.395 32.601 31.823 -1.028 0.000 0.987 142 V HN 0.802 nan 8.190 nan 0.000 0.436 143 L N 5.671 126.860 121.223 -0.057 0.000 2.268 143 L HA 0.732 5.027 4.340 -0.075 0.000 0.289 143 L C 0.630 177.534 176.870 0.057 0.000 1.064 143 L CA 0.372 55.205 54.840 -0.013 0.000 0.824 143 L CB 0.531 42.625 42.059 0.058 0.000 1.202 143 L HN 0.682 nan 8.230 nan 0.000 0.433 144 G N 6.188 115.048 108.800 0.099 0.000 2.356 144 G HA2 0.618 4.533 3.960 -0.075 0.000 0.298 144 G HA3 0.618 4.533 3.960 -0.075 0.000 0.298 144 G C -0.820 174.035 174.900 -0.075 0.000 1.145 144 G CA -0.428 44.766 45.100 0.157 0.000 0.850 144 G HN 0.607 nan 8.290 nan 0.000 0.487 145 I N 1.324 121.835 120.570 -0.098 0.000 2.534 145 I HA 0.297 4.422 4.170 -0.075 0.000 0.288 145 I C -0.863 175.168 176.117 -0.142 0.000 1.077 145 I CA -0.653 60.554 61.300 -0.154 0.000 1.051 145 I CB 2.179 40.166 38.000 -0.022 0.000 1.234 145 I HN 0.251 nan 8.210 nan 0.000 0.425 146 F N 5.778 125.722 119.950 -0.010 0.000 2.382 146 F HA 0.413 4.895 4.527 -0.076 0.000 0.331 146 F C -0.076 175.706 175.800 -0.030 0.000 1.121 146 F CA -0.451 57.472 58.000 -0.128 0.000 1.183 146 F CB 0.591 39.161 39.000 -0.716 0.000 1.207 146 F HN 0.130 nan 8.300 nan 0.000 0.555 147 L N 2.922 124.327 121.223 0.302 0.000 2.325 147 L HA 0.415 4.710 4.340 -0.075 0.000 0.281 147 L C -0.445 176.597 176.870 0.286 0.000 1.004 147 L CA -0.718 54.282 54.840 0.267 0.000 0.823 147 L CB 1.605 43.845 42.059 0.303 0.000 1.236 147 L HN 0.591 nan 8.230 nan 0.000 0.415 148 K N 2.381 122.926 120.400 0.242 0.000 2.259 148 K HA 0.765 5.040 4.320 -0.075 0.000 0.252 148 K C -1.093 175.590 176.600 0.137 0.000 0.936 148 K CA -0.868 55.569 56.287 0.251 0.000 0.810 148 K CB 2.026 34.709 32.500 0.305 0.000 1.143 148 K HN 0.153 nan 8.250 nan 0.000 0.427 149 V N 2.652 122.624 119.914 0.098 0.000 2.508 149 V HA 0.428 4.503 4.120 -0.075 0.000 0.281 149 V C 0.702 176.820 176.094 0.040 0.000 1.041 149 V CA 0.983 63.311 62.300 0.046 0.000 1.016 149 V CB 0.214 32.051 31.823 0.025 0.000 0.984 149 V HN 1.105 nan 8.190 nan 0.000 0.478 150 G N 3.683 112.500 108.800 0.027 0.000 2.825 150 G HA2 0.199 4.114 3.960 -0.075 0.000 0.100 150 G HA3 0.199 4.114 3.960 -0.075 0.000 0.100 150 G C -0.175 174.735 174.900 0.016 0.000 1.195 150 G CA -0.074 45.041 45.100 0.025 0.000 1.317 150 G HN 0.543 nan 8.290 nan 0.000 0.632 151 S N 0.429 116.141 115.700 0.021 0.000 2.589 151 S HA 0.568 4.993 4.470 -0.075 0.000 0.265 151 S C 0.666 175.275 174.600 0.015 0.000 1.342 151 S CA 0.309 58.519 58.200 0.016 0.000 1.005 151 S CB 1.021 64.233 63.200 0.020 0.000 0.909 151 S HN 1.222 nan 8.310 nan 0.000 0.555 152 A N 1.597 124.424 122.820 0.011 0.000 2.354 152 A HA 0.483 4.758 4.320 -0.075 0.000 0.269 152 A C -0.049 177.551 177.584 0.028 0.000 1.109 152 A CA -0.364 51.678 52.037 0.010 0.000 0.800 152 A CB 0.170 19.173 19.000 0.004 0.000 1.045 152 A HN 0.546 nan 8.150 nan 0.000 0.489 153 K N 3.248 123.671 120.400 0.039 0.000 2.263 153 K HA 0.408 4.683 4.320 -0.075 0.000 0.282 153 K C -2.195 174.452 176.600 0.078 0.000 1.089 153 K CA -2.164 54.162 56.287 0.066 0.000 0.907 153 K CB 0.857 33.412 32.500 0.092 0.000 1.148 153 K HN 0.308 nan 8.250 nan 0.000 0.470 154 P HA -0.148 nan 4.420 nan 0.000 0.215 154 P C 0.896 178.263 177.300 0.112 0.000 1.157 154 P CA 1.325 64.469 63.100 0.072 0.000 0.874 154 P CB 0.204 31.935 31.700 0.052 0.000 0.790 155 G N -0.872 108.002 108.800 0.124 0.000 2.535 155 G HA2 -0.192 3.723 3.960 -0.075 0.000 0.218 155 G HA3 -0.192 3.723 3.960 -0.075 0.000 0.218 155 G C 1.273 176.386 174.900 0.355 0.000 1.122 155 G CA 0.203 45.412 45.100 0.182 0.000 0.769 155 G HN 0.237 nan 8.290 nan 0.000 0.549 156 L N -0.496 120.897 121.223 0.285 0.000 2.529 156 L HA 0.267 4.562 4.340 -0.075 0.000 0.223 156 L C 2.448 179.464 176.870 0.244 0.000 1.113 156 L CA 0.590 55.618 54.840 0.313 0.000 0.861 156 L CB -0.051 42.134 42.059 0.211 0.000 1.012 156 L HN 0.012 nan 8.230 nan 0.000 0.461 157 Q N 0.435 120.352 119.800 0.194 0.000 2.096 157 Q HA -0.317 3.978 4.340 -0.075 0.000 0.208 157 Q C 2.147 178.247 176.000 0.167 0.000 0.993 157 Q CA 2.102 57.987 55.803 0.137 0.000 0.862 157 Q CB -0.302 28.500 28.738 0.107 0.000 0.915 157 Q HN 0.559 nan 8.270 nan 0.000 0.416 158 K N 0.043 120.599 120.400 0.260 0.000 2.063 158 K HA -0.131 4.144 4.320 -0.075 0.000 0.208 158 K C 2.071 178.872 176.600 0.334 0.000 1.048 158 K CA 1.348 57.808 56.287 0.288 0.000 0.928 158 K CB 0.049 32.775 32.500 0.376 0.000 0.713 158 K HN 0.014 nan 8.250 nan 0.000 0.442 159 V N 1.102 121.201 119.914 0.308 0.000 2.237 159 V HA -0.245 3.830 4.120 -0.075 0.000 0.245 159 V C 2.348 178.402 176.094 -0.066 0.000 1.046 159 V CA 1.897 64.252 62.300 0.093 0.000 1.007 159 V CB -0.383 31.512 31.823 0.119 0.000 0.638 159 V HN 0.430 nan 8.190 nan 0.000 0.445 160 V N -0.076 119.835 119.914 -0.006 0.000 2.594 160 V HA -0.236 3.839 4.120 -0.075 0.000 0.253 160 V C 2.088 178.135 176.094 -0.078 0.000 1.069 160 V CA 2.454 64.710 62.300 -0.073 0.000 1.082 160 V CB -1.076 30.727 31.823 -0.035 0.000 0.680 160 V HN 0.676 nan 8.190 nan 0.000 0.469 161 D N 0.553 120.946 120.400 -0.012 0.000 2.264 161 D HA -0.115 4.480 4.640 -0.075 0.000 0.208 161 D C 1.683 177.970 176.300 -0.020 0.000 0.966 161 D CA 1.396 55.394 54.000 -0.004 0.000 0.864 161 D CB 0.016 40.839 40.800 0.039 0.000 0.933 161 D HN 0.372 nan 8.370 nan 0.000 0.499 162 V N 0.299 120.190 119.914 -0.038 0.000 3.174 162 V HA -0.003 4.072 4.120 -0.075 0.000 0.254 162 V C 2.442 178.445 176.094 -0.152 0.000 1.120 162 V CA 0.319 62.584 62.300 -0.059 0.000 1.114 162 V CB -0.268 31.548 31.823 -0.012 0.000 0.756 162 V HN 0.311 nan 8.190 nan 0.000 0.467 163 L N 0.609 121.685 121.223 -0.246 0.000 2.064 163 L HA -0.290 4.005 4.340 -0.075 0.000 0.216 163 L C 2.287 179.052 176.870 -0.175 0.000 1.077 163 L CA 2.301 56.963 54.840 -0.298 0.000 0.766 163 L CB -0.761 41.077 42.059 -0.368 0.000 0.890 163 L HN 0.416 nan 8.230 nan 0.000 0.435 164 D N -0.275 120.053 120.400 -0.120 0.000 2.351 164 D HA -0.123 4.472 4.640 -0.075 0.000 0.216 164 D C 1.977 178.238 176.300 -0.065 0.000 0.968 164 D CA 1.020 54.972 54.000 -0.079 0.000 0.899 164 D CB 0.147 40.912 40.800 -0.058 0.000 0.907 164 D HN 0.363 nan 8.370 nan 0.000 0.514 165 S N -0.512 115.144 115.700 -0.074 0.000 2.556 165 S HA 0.050 4.475 4.470 -0.075 0.000 0.216 165 S C 1.210 175.773 174.600 -0.062 0.000 0.970 165 S CA -0.354 57.812 58.200 -0.055 0.000 0.912 165 S CB -0.433 62.742 63.200 -0.042 0.000 0.790 165 S HN 0.446 nan 8.310 nan 0.000 0.504 166 I N -2.612 117.907 120.570 -0.085 0.000 2.913 166 I HA 0.544 4.669 4.170 -0.075 0.000 0.334 166 I C 0.787 176.864 176.117 -0.066 0.000 1.449 166 I CA -0.778 60.476 61.300 -0.077 0.000 0.867 166 I CB 0.579 38.519 38.000 -0.100 0.000 1.918 166 I HN -0.132 nan 8.210 nan 0.000 0.556 167 K N 1.682 122.050 120.400 -0.053 0.000 2.032 167 K HA -0.045 4.230 4.320 -0.075 0.000 0.209 167 K C 0.995 177.586 176.600 -0.016 0.000 1.048 167 K CA 2.078 58.343 56.287 -0.037 0.000 0.927 167 K CB 0.023 32.506 32.500 -0.028 0.000 0.712 167 K HN 0.749 nan 8.250 nan 0.000 0.441 168 T N -1.005 113.541 114.554 -0.014 0.000 2.928 168 T HA 0.182 4.487 4.350 -0.075 0.000 0.284 168 T C -0.390 174.305 174.700 -0.008 0.000 1.008 168 T CA -1.072 61.026 62.100 -0.003 0.000 1.057 168 T CB 1.529 70.394 68.868 -0.004 0.000 1.018 168 T HN 0.106 nan 8.240 nan 0.000 0.493 169 K N 0.675 121.073 120.400 -0.004 0.000 2.491 169 K HA 0.250 4.525 4.320 -0.075 0.000 0.279 169 K C 1.309 177.887 176.600 -0.037 0.000 1.026 169 K CA 1.045 57.317 56.287 -0.025 0.000 1.070 169 K CB -0.721 31.756 32.500 -0.037 0.000 0.887 169 K HN 1.141 nan 8.250 nan 0.000 0.481 170 G N 3.100 111.875 108.800 -0.043 0.000 2.232 170 G HA2 -0.193 3.722 3.960 -0.075 0.000 0.226 170 G HA3 -0.193 3.722 3.960 -0.075 0.000 0.226 170 G C -0.374 174.505 174.900 -0.035 0.000 0.996 170 G CA -0.212 44.863 45.100 -0.042 0.000 0.626 170 G HN 0.579 nan 8.290 nan 0.000 0.509 171 K N 1.284 121.665 120.400 -0.032 0.000 2.326 171 K HA 0.681 4.956 4.320 -0.075 0.000 0.275 171 K C 0.050 176.626 176.600 -0.041 0.000 1.018 171 K CA 0.254 56.520 56.287 -0.034 0.000 0.962 171 K CB 1.417 33.896 32.500 -0.036 0.000 0.953 171 K HN 0.265 nan 8.250 nan 0.000 0.475 172 S N -0.379 115.296 115.700 -0.041 0.000 2.651 172 S HA 0.841 5.266 4.470 -0.075 0.000 0.279 172 S C -1.405 173.171 174.600 -0.039 0.000 1.148 172 S CA -0.804 57.368 58.200 -0.047 0.000 0.837 172 S CB 2.187 65.362 63.200 -0.041 0.000 1.138 172 S HN 0.708 nan 8.310 nan 0.000 0.478 173 A N 1.050 123.848 122.820 -0.037 0.000 2.594 173 A HA 0.582 4.858 4.320 -0.075 0.000 0.296 173 A C -1.601 175.998 177.584 0.024 0.000 1.061 173 A CA -0.694 51.339 52.037 -0.007 0.000 0.689 173 A CB 1.021 20.020 19.000 -0.002 0.000 1.280 173 A HN 0.701 nan 8.150 nan 0.000 0.406 174 D N 0.397 120.820 120.400 0.037 0.000 2.455 174 D HA 0.282 4.877 4.640 -0.075 0.000 0.241 174 D C -1.284 175.100 176.300 0.140 0.000 1.138 174 D CA 0.903 54.934 54.000 0.052 0.000 0.877 174 D CB 0.341 41.155 40.800 0.022 0.000 1.187 174 D HN 0.333 nan 8.370 nan 0.000 0.451 175 F N 3.210 123.107 119.950 -0.088 0.000 2.959 175 F HA 0.164 4.659 4.527 -0.054 0.000 0.379 175 F C -0.329 175.427 175.800 -0.072 0.000 1.215 175 F CA -0.517 57.428 58.000 -0.091 0.000 1.190 175 F CB 0.787 39.691 39.000 -0.160 0.000 1.574 175 F HN 0.174 nan 8.300 nan 0.000 0.575 176 T N 0.108 114.543 114.554 -0.198 0.000 2.943 176 T HA 0.347 4.652 4.350 -0.075 0.000 0.284 176 T C 0.259 174.860 174.700 -0.165 0.000 1.015 176 T CA -0.589 61.428 62.100 -0.137 0.000 1.042 176 T CB 1.418 70.245 68.868 -0.069 0.000 1.055 176 T HN 0.495 nan 8.240 nan 0.000 0.500 177 N N -0.595 118.073 118.700 -0.055 0.000 2.747 177 N HA -0.176 4.519 4.740 -0.075 0.000 0.249 177 N C -0.870 174.650 175.510 0.016 0.000 1.107 177 N CA 0.408 53.449 53.050 -0.015 0.000 0.707 177 N CB -1.705 36.760 38.487 -0.037 0.000 1.054 177 N HN 0.731 nan 8.380 nan 0.000 0.555 178 F N 1.952 121.854 119.950 -0.080 0.000 2.404 178 F HA 0.335 4.828 4.527 -0.057 0.000 0.345 178 F C 0.372 176.310 175.800 0.229 0.000 1.110 178 F CA -1.058 56.966 58.000 0.040 0.000 1.130 178 F CB 0.826 39.912 39.000 0.144 0.000 1.129 178 F HN -0.095 nan 8.300 nan 0.000 0.500 179 D N 8.621 128.673 120.400 -0.581 0.000 2.412 179 D HA 0.283 4.878 4.640 -0.075 0.000 0.224 179 D C -1.745 174.212 176.300 -0.572 0.000 1.093 179 D CA -2.582 51.204 54.000 -0.356 0.000 0.850 179 D CB 1.555 42.227 40.800 -0.213 0.000 1.046 179 D HN 0.296 nan 8.370 nan 0.000 0.507 180 P HA -0.101 nan 4.420 nan 0.000 0.225 180 P C 0.981 178.334 177.300 0.089 0.000 1.148 180 P CA 0.460 63.575 63.100 0.024 0.000 0.779 180 P CB 0.412 32.053 31.700 -0.098 0.000 0.780 181 R N -0.202 120.354 120.500 0.094 0.000 2.189 181 R HA 0.006 4.301 4.340 -0.075 0.000 0.223 181 R C 2.363 178.684 176.300 0.035 0.000 1.092 181 R CA 1.158 57.325 56.100 0.111 0.000 0.989 181 R CB -0.872 29.470 30.300 0.069 0.000 0.876 181 R HN 0.232 nan 8.270 nan 0.000 0.457 182 G N 0.060 108.845 108.800 -0.025 0.000 2.956 182 G HA2 -0.032 3.883 3.960 -0.075 0.000 0.207 182 G HA3 -0.032 3.883 3.960 -0.075 0.000 0.207 182 G C 1.023 175.967 174.900 0.074 0.000 1.162 182 G CA 0.021 45.123 45.100 0.003 0.000 0.796 182 G HN 0.171 nan 8.290 nan 0.000 0.527 183 L N -0.114 121.162 121.223 0.088 0.000 2.766 183 L HA 0.405 4.700 4.340 -0.075 0.000 0.242 183 L C 0.326 177.243 176.870 0.078 0.000 1.136 183 L CA -0.111 54.796 54.840 0.112 0.000 0.933 183 L CB 0.243 42.356 42.059 0.089 0.000 1.241 183 L HN 0.055 nan 8.230 nan 0.000 0.522 184 L N 1.424 122.683 121.223 0.060 0.000 2.357 184 L HA 0.436 4.731 4.340 -0.075 0.000 0.273 184 L C -1.956 174.927 176.870 0.022 0.000 1.080 184 L CA -1.764 53.095 54.840 0.033 0.000 0.803 184 L CB 0.803 42.867 42.059 0.009 0.000 1.174 184 L HN -0.165 nan 8.230 nan 0.000 0.443 185 P HA 0.181 nan 4.420 nan 0.000 0.282 185 P C -0.109 177.181 177.300 -0.016 0.000 1.287 185 P CA -0.474 62.628 63.100 0.005 0.000 0.792 185 P CB 1.111 32.812 31.700 0.002 0.000 1.163 186 E N -0.542 119.646 120.200 -0.020 0.000 2.047 186 E HA -0.068 4.237 4.350 -0.075 0.000 0.191 186 E C 0.914 177.483 176.600 -0.052 0.000 0.987 186 E CA 1.052 57.432 56.400 -0.032 0.000 0.799 186 E CB -0.249 29.432 29.700 -0.030 0.000 0.752 186 E HN 0.331 nan 8.360 nan 0.000 0.449 187 S N -0.162 115.497 115.700 -0.069 0.000 2.562 187 S HA 0.206 4.631 4.470 -0.075 0.000 0.275 187 S C 0.509 175.052 174.600 -0.095 0.000 1.281 187 S CA -0.496 57.644 58.200 -0.100 0.000 1.045 187 S CB 0.656 63.763 63.200 -0.154 0.000 0.962 187 S HN 0.162 nan 8.310 nan 0.000 0.503 188 L N 2.524 123.696 121.223 -0.084 0.000 2.728 188 L HA 0.273 4.568 4.340 -0.075 0.000 0.238 188 L C -0.157 176.724 176.870 0.019 0.000 1.143 188 L CA -0.231 54.589 54.840 -0.034 0.000 0.937 188 L CB -0.004 42.043 42.059 -0.020 0.000 1.225 188 L HN 0.552 nan 8.230 nan 0.000 0.507 189 D N 1.231 121.537 120.400 -0.156 0.000 2.472 189 D HA 0.145 4.740 4.640 -0.075 0.000 0.237 189 D C -0.427 175.752 176.300 -0.201 0.000 1.141 189 D CA 0.876 54.679 54.000 -0.327 0.000 0.875 189 D CB 0.479 40.751 40.800 -0.880 0.000 1.192 189 D HN 0.130 nan 8.370 nan 0.000 0.450 190 Y N -1.266 118.964 120.300 -0.116 0.000 2.670 190 Y HA 0.637 5.143 4.550 -0.074 0.000 0.334 190 Y C -1.536 174.350 175.900 -0.024 0.000 1.185 190 Y CA -1.453 56.584 58.100 -0.105 0.000 1.053 190 Y CB 1.022 39.467 38.460 -0.024 0.000 1.298 190 Y HN 0.230 nan 8.280 nan 0.000 0.459 191 W N 0.584 122.157 121.300 0.455 0.000 2.706 191 W HA 0.671 5.285 4.660 -0.076 0.000 0.346 191 W C -0.828 175.946 176.519 0.425 0.000 1.071 191 W CA -0.780 56.754 57.345 0.314 0.000 1.206 191 W CB 2.282 31.890 29.460 0.247 0.000 1.413 191 W HN 0.728 nan 8.180 nan 0.000 0.542 192 T N 2.076 116.978 114.554 0.581 0.000 2.982 192 T HA 0.612 4.917 4.350 -0.075 0.000 0.321 192 T C -1.782 173.184 174.700 0.443 0.000 1.229 192 T CA -0.242 62.136 62.100 0.462 0.000 1.044 192 T CB 1.246 70.345 68.868 0.385 0.000 1.184 192 T HN 0.334 nan 8.240 nan 0.000 0.477 193 Y N 1.819 122.255 120.300 0.227 0.000 2.656 193 Y HA 0.802 5.307 4.550 -0.076 0.000 0.334 193 Y C -3.291 172.743 175.900 0.223 0.000 1.179 193 Y CA -2.494 55.717 58.100 0.186 0.000 1.050 193 Y CB 0.726 39.277 38.460 0.151 0.000 1.308 193 Y HN 0.389 nan 8.280 nan 0.000 0.456 194 P HA 0.525 nan 4.420 nan 0.000 0.293 194 P C -0.555 176.856 177.300 0.185 0.000 1.300 194 P CA 0.318 63.473 63.100 0.092 0.000 0.792 194 P CB 1.984 33.760 31.700 0.127 0.000 0.925 195 G N 1.967 110.871 108.800 0.173 0.000 3.039 195 G HA2 0.660 4.575 3.960 -0.075 0.000 0.202 195 G HA3 0.660 4.575 3.960 -0.075 0.000 0.202 195 G C -0.914 174.184 174.900 0.331 0.000 1.151 195 G CA -0.372 44.935 45.100 0.344 0.000 0.836 195 G HN 0.635 nan 8.290 nan 0.000 0.598 196 S N -1.474 114.498 115.700 0.452 0.000 2.720 196 S HA 0.712 5.137 4.470 -0.075 0.000 0.287 196 S C -0.527 174.312 174.600 0.400 0.000 1.168 196 S CA -0.793 57.592 58.200 0.308 0.000 0.832 196 S CB 0.920 64.225 63.200 0.174 0.000 1.166 196 S HN 0.632 nan 8.310 nan 0.000 0.493 197 L N 1.557 122.897 121.223 0.194 0.000 2.461 197 L HA 0.257 4.552 4.340 -0.075 0.000 0.272 197 L C 1.687 178.668 176.870 0.184 0.000 1.197 197 L CA 0.043 54.990 54.840 0.179 0.000 0.836 197 L CB 0.418 42.483 42.059 0.009 0.000 1.105 197 L HN 1.079 nan 8.230 nan 0.000 0.477 198 T N -2.994 111.713 114.554 0.255 0.000 3.188 198 T HA 0.082 4.387 4.350 -0.075 0.000 0.250 198 T C 0.461 175.226 174.700 0.108 0.000 1.077 198 T CA 0.128 62.348 62.100 0.200 0.000 0.967 198 T CB -0.390 68.608 68.868 0.216 0.000 1.006 198 T HN 0.774 nan 8.240 nan 0.000 0.552 199 T N -1.482 112.969 114.554 -0.173 0.000 2.900 199 T HA 0.618 4.923 4.350 -0.075 0.000 0.303 199 T C -3.464 170.565 174.700 -1.119 0.000 1.142 199 T CA -2.177 59.446 62.100 -0.795 0.000 1.007 199 T CB 1.757 70.254 68.868 -0.618 0.000 1.156 199 T HN -0.223 nan 8.240 nan 0.000 0.490 200 P HA 0.117 nan 4.420 nan 0.000 0.264 200 P C -1.658 174.906 177.300 -1.226 0.000 1.179 200 P CA -0.954 60.991 63.100 -1.925 0.000 0.763 200 P CB 0.109 30.065 31.700 -2.906 0.000 0.806 201 P HA 0.005 nan 4.420 nan 0.000 0.242 201 P C 0.302 177.286 177.300 -0.526 0.000 1.197 201 P CA 0.403 62.977 63.100 -0.878 0.000 0.765 201 P CB -0.112 31.374 31.700 -0.356 0.000 0.936 202 L N -2.842 118.094 121.223 -0.479 0.000 3.976 202 L HA -0.210 4.085 4.340 -0.075 0.000 0.418 202 L C 0.461 177.275 176.870 -0.094 0.000 1.177 202 L CA 0.035 54.735 54.840 -0.233 0.000 0.968 202 L CB -2.241 39.712 42.059 -0.177 0.000 1.933 202 L HN 0.082 nan 8.230 nan 0.000 0.976 203 L N 0.719 121.881 121.223 -0.102 0.000 2.514 203 L HA -0.023 4.272 4.340 -0.075 0.000 0.280 203 L C 1.302 178.170 176.870 -0.003 0.000 1.223 203 L CA 0.478 55.288 54.840 -0.050 0.000 0.864 203 L CB 0.142 42.154 42.059 -0.079 0.000 1.118 203 L HN 0.161 nan 8.230 nan 0.000 0.494 204 E N 2.263 122.473 120.200 0.017 0.000 2.232 204 E HA 0.065 4.370 4.350 -0.075 0.000 0.296 204 E C 0.184 176.804 176.600 0.033 0.000 1.372 204 E CA -0.249 56.182 56.400 0.052 0.000 1.527 204 E CB -0.004 29.733 29.700 0.063 0.000 1.424 204 E HN 0.691 nan 8.360 nan 0.000 0.485 205 C N -1.323 117.983 119.300 0.011 0.000 2.742 205 C HA 0.448 4.863 4.460 -0.075 0.000 0.283 205 C C 0.385 175.365 174.990 -0.017 0.000 1.451 205 C CA -0.731 58.280 59.018 -0.011 0.000 1.785 205 C CB -1.226 26.483 27.740 -0.053 0.000 2.664 205 C HN 0.088 nan 8.230 nan 0.000 0.544 206 V N 1.427 121.322 119.914 -0.032 0.000 2.487 206 V HA 0.439 4.514 4.120 -0.075 0.000 0.298 206 V C 0.071 176.026 176.094 -0.231 0.000 1.028 206 V CA 0.209 62.394 62.300 -0.193 0.000 0.860 206 V CB 1.802 33.403 31.823 -0.369 0.000 0.991 206 V HN 0.444 nan 8.190 nan 0.000 0.427 207 T N 4.649 119.027 114.554 -0.294 0.000 2.727 207 T HA 0.297 4.602 4.350 -0.075 0.000 0.298 207 T C -0.544 173.903 174.700 -0.422 0.000 0.942 207 T CA -0.006 61.935 62.100 -0.264 0.000 0.997 207 T CB 0.042 68.775 68.868 -0.224 0.000 0.917 207 T HN 0.557 nan 8.240 nan 0.000 0.487 208 W N 3.847 124.907 121.300 -0.400 0.000 2.316 208 W HA 0.547 5.160 4.660 -0.078 0.000 0.311 208 W C 0.031 176.416 176.519 -0.223 0.000 1.217 208 W CA -0.765 56.345 57.345 -0.393 0.000 1.199 208 W CB 0.510 29.525 29.460 -0.741 0.000 1.202 208 W HN 0.445 nan 8.180 nan 0.000 0.528 209 I N 4.953 125.540 120.570 0.029 0.000 2.466 209 I HA 0.208 4.333 4.170 -0.075 0.000 0.279 209 I C -0.772 175.398 176.117 0.089 0.000 1.033 209 I CA -0.895 60.400 61.300 -0.008 0.000 1.123 209 I CB 0.789 38.612 38.000 -0.294 0.000 1.237 209 I HN -0.077 nan 8.210 nan 0.000 0.460 210 V N 6.814 126.867 119.914 0.231 0.000 2.398 210 V HA 0.378 4.453 4.120 -0.075 0.000 0.286 210 V C 0.390 176.621 176.094 0.230 0.000 1.026 210 V CA -0.630 61.772 62.300 0.170 0.000 0.868 210 V CB 1.769 33.699 31.823 0.177 0.000 0.982 210 V HN 0.498 nan 8.190 nan 0.000 0.443 211 L N 4.303 125.561 121.223 0.060 0.000 2.426 211 L HA 0.271 4.566 4.340 -0.075 0.000 0.271 211 L C 1.700 178.601 176.870 0.052 0.000 1.169 211 L CA -0.018 54.841 54.840 0.032 0.000 0.836 211 L CB 0.602 42.648 42.059 -0.022 0.000 1.112 211 L HN 0.738 nan 8.230 nan 0.000 0.465 212 K N 2.451 122.729 120.400 -0.203 0.000 2.025 212 K HA -0.105 4.170 4.320 -0.075 0.000 0.207 212 K C 0.643 177.250 176.600 0.013 0.000 1.049 212 K CA 0.990 57.075 56.287 -0.336 0.000 0.933 212 K CB 0.215 32.236 32.500 -0.800 0.000 0.714 212 K HN 0.651 nan 8.250 nan 0.000 0.438 213 E N 2.484 122.649 120.200 -0.059 0.000 2.194 213 E HA 0.154 4.459 4.350 -0.075 0.000 0.284 213 E C -2.370 174.265 176.600 0.058 0.000 1.035 213 E CA -2.455 53.950 56.400 0.008 0.000 0.836 213 E CB 1.041 30.712 29.700 -0.049 0.000 1.070 213 E HN 0.123 nan 8.360 nan 0.000 0.401 214 P HA 0.137 nan 4.420 nan 0.000 0.276 214 P C -0.235 177.115 177.300 0.083 0.000 1.244 214 P CA -0.283 62.863 63.100 0.077 0.000 0.801 214 P CB 0.857 32.574 31.700 0.028 0.000 1.006 215 I N -1.902 118.725 120.570 0.096 0.000 2.664 215 I HA 0.552 4.677 4.170 -0.075 0.000 0.308 215 I C 0.162 176.345 176.117 0.109 0.000 0.984 215 I CA -0.813 60.543 61.300 0.094 0.000 1.213 215 I CB 1.651 39.713 38.000 0.104 0.000 1.379 215 I HN 0.173 nan 8.210 nan 0.000 0.501 216 S N 3.943 119.696 115.700 0.089 0.000 2.489 216 S HA 0.731 5.156 4.470 -0.075 0.000 0.291 216 S C -0.514 174.126 174.600 0.065 0.000 1.151 216 S CA -0.509 57.740 58.200 0.081 0.000 1.082 216 S CB 1.147 64.385 63.200 0.064 0.000 1.019 216 S HN 0.833 nan 8.310 nan 0.000 0.492 217 V N 2.528 122.471 119.914 0.048 0.000 2.876 217 V HA 0.865 4.940 4.120 -0.075 0.000 0.312 217 V C 0.059 176.139 176.094 -0.024 0.000 1.085 217 V CA -0.747 61.556 62.300 0.005 0.000 0.945 217 V CB 1.307 33.113 31.823 -0.029 0.000 1.017 217 V HN 0.992 nan 8.190 nan 0.000 0.428 218 S N 1.987 117.660 115.700 -0.045 0.000 2.600 218 S HA 0.252 4.677 4.470 -0.075 0.000 0.265 218 S C 1.368 175.917 174.600 -0.085 0.000 1.325 218 S CA 0.524 58.694 58.200 -0.049 0.000 1.002 218 S CB 1.259 64.433 63.200 -0.043 0.000 0.921 218 S HN 1.435 nan 8.310 nan 0.000 0.554 219 S N 0.779 116.441 115.700 -0.064 0.000 2.368 219 S HA -0.154 4.271 4.470 -0.075 0.000 0.225 219 S C 1.681 176.217 174.600 -0.107 0.000 1.030 219 S CA 1.665 59.821 58.200 -0.074 0.000 0.999 219 S CB -0.860 62.314 63.200 -0.043 0.000 0.844 219 S HN 0.812 nan 8.310 nan 0.000 0.459 220 E N 0.618 120.764 120.200 -0.091 0.000 2.058 220 E HA -0.225 4.080 4.350 -0.075 0.000 0.194 220 E C 2.431 178.937 176.600 -0.157 0.000 0.997 220 E CA 1.458 57.798 56.400 -0.099 0.000 0.801 220 E CB -0.263 29.396 29.700 -0.069 0.000 0.746 220 E HN 0.656 nan 8.360 nan 0.000 0.450 221 Q N 0.444 120.133 119.800 -0.184 0.000 2.050 221 Q HA -0.149 4.146 4.340 -0.075 0.000 0.202 221 Q C 2.489 178.159 176.000 -0.550 0.000 0.980 221 Q CA 1.619 57.254 55.803 -0.280 0.000 0.840 221 Q CB -0.125 28.477 28.738 -0.227 0.000 0.898 221 Q HN 0.172 nan 8.270 nan 0.000 0.424 222 V N 0.892 120.465 119.914 -0.568 0.000 2.407 222 V HA -0.243 3.832 4.120 -0.075 0.000 0.248 222 V C 2.135 177.874 176.094 -0.590 0.000 1.055 222 V CA 1.270 63.080 62.300 -0.818 0.000 1.049 222 V CB -0.514 31.058 31.823 -0.419 0.000 0.662 222 V HN 0.257 nan 8.190 nan 0.000 0.455 223 L N -0.081 120.953 121.223 -0.316 0.000 2.187 223 L HA -0.145 4.150 4.340 -0.075 0.000 0.213 223 L C 2.446 179.211 176.870 -0.175 0.000 1.100 223 L CA 1.672 56.403 54.840 -0.181 0.000 0.765 223 L CB -0.870 41.123 42.059 -0.111 0.000 0.904 223 L HN 0.250 nan 8.230 nan 0.000 0.437 224 K N -1.090 119.173 120.400 -0.228 0.000 2.097 224 K HA -0.106 4.169 4.320 -0.075 0.000 0.206 224 K C 2.115 178.658 176.600 -0.096 0.000 1.049 224 K CA 1.064 57.263 56.287 -0.148 0.000 0.933 224 K CB -0.533 31.880 32.500 -0.145 0.000 0.717 224 K HN 0.196 nan 8.250 nan 0.000 0.442 225 F N 1.690 121.356 119.950 -0.473 0.000 2.126 225 F HA -0.126 4.357 4.527 -0.073 0.000 0.299 225 F C 1.963 177.453 175.800 -0.517 0.000 1.096 225 F CA 1.046 58.558 58.000 -0.812 0.000 1.255 225 F CB -0.820 37.258 39.000 -1.537 0.000 0.997 225 F HN 0.029 nan 8.300 nan 0.000 0.479 226 R N 0.419 120.873 120.500 -0.077 0.000 2.346 226 R HA -0.046 4.249 4.340 -0.075 0.000 0.199 226 R C 1.466 177.811 176.300 0.075 0.000 1.015 226 R CA 0.287 56.456 56.100 0.116 0.000 1.058 226 R CB -0.204 30.167 30.300 0.120 0.000 0.921 226 R HN 0.271 nan 8.270 nan 0.000 0.475 227 K N 0.509 120.917 120.400 0.014 0.000 2.367 227 K HA 0.160 4.435 4.320 -0.075 0.000 0.194 227 K C 0.697 177.299 176.600 0.004 0.000 1.027 227 K CA 0.153 56.440 56.287 0.000 0.000 1.075 227 K CB 0.384 32.864 32.500 -0.034 0.000 0.845 227 K HN 0.131 nan 8.250 nan 0.000 0.529 228 L N 1.796 123.035 121.223 0.026 0.000 2.472 228 L HA 0.073 4.368 4.340 -0.075 0.000 0.260 228 L C 0.121 176.995 176.870 0.007 0.000 1.209 228 L CA -0.240 54.617 54.840 0.028 0.000 0.817 228 L CB 0.195 42.321 42.059 0.111 0.000 1.106 228 L HN 0.007 nan 8.230 nan 0.000 0.479 229 N N -0.165 118.529 118.700 -0.009 0.000 2.269 229 N HA 0.276 4.971 4.740 -0.075 0.000 0.304 229 N C 0.229 175.741 175.510 0.003 0.000 1.072 229 N CA -0.583 52.461 53.050 -0.010 0.000 0.802 229 N CB 1.653 40.159 38.487 0.032 0.000 1.348 229 N HN 0.334 nan 8.380 nan 0.000 0.484 230 F N 0.584 120.570 119.950 0.061 0.000 2.146 230 F HA -0.064 4.428 4.527 -0.060 0.000 0.298 230 F C 1.644 177.435 175.800 -0.015 0.000 1.096 230 F CA 0.649 58.664 58.000 0.025 0.000 1.275 230 F CB -0.260 38.765 39.000 0.043 0.000 1.008 230 F HN 0.484 nan 8.300 nan 0.000 0.480 231 N N 0.999 119.818 118.700 0.198 0.000 2.371 231 N HA 0.097 4.792 4.740 -0.075 0.000 0.243 231 N C 0.396 175.931 175.510 0.041 0.000 1.287 231 N CA 0.480 53.586 53.050 0.092 0.000 0.911 231 N CB 0.520 39.055 38.487 0.081 0.000 1.142 231 N HN 0.128 nan 8.380 nan 0.000 0.451 232 G N -0.437 108.371 108.800 0.013 0.000 2.562 232 G HA2 0.134 4.049 3.960 -0.075 0.000 0.275 232 G HA3 0.134 4.049 3.960 -0.075 0.000 0.275 232 G C -0.409 174.491 174.900 0.000 0.000 1.196 232 G CA -0.574 44.523 45.100 -0.004 0.000 0.908 232 G HN 0.765 nan 8.290 nan 0.000 0.524 233 E N -0.726 119.470 120.200 -0.006 0.000 2.452 233 E HA 0.331 4.636 4.350 -0.075 0.000 0.261 233 E C 1.431 178.029 176.600 -0.003 0.000 0.987 233 E CA 1.224 57.621 56.400 -0.005 0.000 0.926 233 E CB 0.156 29.850 29.700 -0.010 0.000 0.934 233 E HN 0.967 nan 8.360 nan 0.000 0.452 234 G N 3.397 112.197 108.800 0.000 0.000 2.225 234 G HA2 -0.297 3.618 3.960 -0.075 0.000 0.254 234 G HA3 -0.297 3.618 3.960 -0.075 0.000 0.254 234 G C 0.060 174.962 174.900 0.004 0.000 0.988 234 G CA 0.413 45.513 45.100 0.000 0.000 0.625 234 G HN 0.586 nan 8.290 nan 0.000 0.527 235 E N 1.817 122.022 120.200 0.007 0.000 2.280 235 E HA 0.440 4.745 4.350 -0.075 0.000 0.264 235 E C -2.159 174.453 176.600 0.021 0.000 1.064 235 E CA -1.710 54.697 56.400 0.012 0.000 0.900 235 E CB 1.001 30.708 29.700 0.012 0.000 1.123 235 E HN 0.207 nan 8.360 nan 0.000 0.418 236 P HA -0.071 nan 4.420 nan 0.000 0.264 236 P C -0.575 176.753 177.300 0.046 0.000 1.193 236 P CA 0.341 63.460 63.100 0.031 0.000 0.763 236 P CB 0.472 32.190 31.700 0.029 0.000 0.810 237 E N 2.902 123.130 120.200 0.047 0.000 2.480 237 E HA -0.036 4.269 4.350 -0.075 0.000 0.258 237 E C -0.502 176.151 176.600 0.088 0.000 0.984 237 E CA 0.248 56.684 56.400 0.061 0.000 0.930 237 E CB 0.206 29.936 29.700 0.049 0.000 0.936 237 E HN 0.380 nan 8.360 nan 0.000 0.466 238 E N 4.639 124.915 120.200 0.126 0.000 2.518 238 E HA 0.140 4.445 4.350 -0.075 0.000 0.240 238 E C -0.966 175.765 176.600 0.218 0.000 0.996 238 E CA -0.734 55.783 56.400 0.197 0.000 0.768 238 E CB 1.034 30.883 29.700 0.249 0.000 1.329 238 E HN 0.423 nan 8.360 nan 0.000 0.408 239 L N 2.672 123.981 121.223 0.143 0.000 2.578 239 L HA -0.005 4.290 4.340 -0.075 0.000 0.279 239 L C 0.245 177.049 176.870 -0.110 0.000 1.227 239 L CA 1.005 55.879 54.840 0.057 0.000 0.900 239 L CB 0.310 42.421 42.059 0.087 0.000 1.144 239 L HN 0.650 nan 8.230 nan 0.000 0.496 240 M N 6.921 126.304 119.600 -0.363 0.000 2.775 240 M HA 0.373 4.809 4.480 -0.075 0.000 0.313 240 M C -1.018 175.124 176.300 -0.262 0.000 1.429 240 M CA -0.359 54.353 55.300 -0.979 0.000 1.494 240 M CB -0.266 31.948 32.600 -0.643 0.000 1.274 240 M HN 0.448 nan 8.290 nan 0.000 0.491 241 V N 0.609 120.406 119.914 -0.195 0.000 3.078 241 V HA 0.576 4.651 4.120 -0.075 0.000 0.311 241 V C -0.254 175.791 176.094 -0.081 0.000 1.138 241 V CA -0.920 61.384 62.300 0.008 0.000 1.007 241 V CB 1.902 33.853 31.823 0.214 0.000 1.045 241 V HN 0.724 nan 8.190 nan 0.000 0.432 242 D N 2.240 122.593 120.400 -0.078 0.000 2.689 242 D HA -0.156 4.440 4.640 -0.075 0.000 0.237 242 D C 0.265 176.157 176.300 -0.681 0.000 1.148 242 D CA 1.332 55.186 54.000 -0.244 0.000 0.656 242 D CB -0.814 39.870 40.800 -0.195 0.000 1.050 242 D HN 1.067 nan 8.370 nan 0.000 0.426 243 N N 0.319 118.599 118.700 -0.700 0.000 2.802 243 N HA 0.042 4.737 4.740 -0.075 0.000 0.288 243 N C 0.020 175.057 175.510 -0.787 0.000 1.268 243 N CA -0.561 51.709 53.050 -1.300 0.000 1.035 243 N CB -0.422 37.547 38.487 -0.863 0.000 1.353 243 N HN 0.464 nan 8.380 nan 0.000 0.522 244 W N -0.543 120.562 121.300 -0.325 0.000 2.799 244 W HA 0.566 5.179 4.660 -0.078 0.000 0.349 244 W C -0.515 176.142 176.519 0.230 0.000 1.100 244 W CA -1.105 56.274 57.345 0.057 0.000 1.174 244 W CB 0.844 30.326 29.460 0.038 0.000 1.427 244 W HN -0.150 nan 8.180 nan 0.000 0.547 245 R N 2.149 122.978 120.500 0.549 0.000 2.460 245 R HA 0.449 4.744 4.340 -0.075 0.000 0.303 245 R C -2.383 174.138 176.300 0.367 0.000 0.968 245 R CA -1.613 54.709 56.100 0.370 0.000 0.889 245 R CB 1.558 32.054 30.300 0.327 0.000 1.123 245 R HN 0.077 nan 8.270 nan 0.000 0.455 246 P HA -0.008 nan 4.420 nan 0.000 0.268 246 P C -1.103 176.241 177.300 0.074 0.000 1.208 246 P CA 0.028 63.261 63.100 0.222 0.000 0.777 246 P CB 0.692 32.471 31.700 0.132 0.000 0.875 247 A N 2.642 125.472 122.820 0.015 0.000 2.462 247 A HA 0.167 4.442 4.320 -0.075 0.000 0.243 247 A C 0.197 177.758 177.584 -0.038 0.000 1.076 247 A CA 0.050 52.059 52.037 -0.047 0.000 0.773 247 A CB -0.206 18.753 19.000 -0.068 0.000 1.010 247 A HN 0.421 nan 8.150 nan 0.000 0.493 248 Q N 0.799 120.568 119.800 -0.050 0.000 2.204 248 Q HA 0.456 4.751 4.340 -0.075 0.000 0.254 248 Q C -2.506 173.467 176.000 -0.045 0.000 0.981 248 Q CA -2.023 53.761 55.803 -0.032 0.000 0.897 248 Q CB 0.249 28.983 28.738 -0.007 0.000 1.273 248 Q HN 0.469 nan 8.270 nan 0.000 0.464 249 P HA 0.043 nan 4.420 nan 0.000 0.268 249 P C 0.610 177.888 177.300 -0.037 0.000 1.204 249 P CA -0.271 62.807 63.100 -0.038 0.000 0.768 249 P CB 0.630 32.314 31.700 -0.027 0.000 0.842 250 L N 2.514 123.704 121.223 -0.055 0.000 2.093 250 L HA -0.089 4.206 4.340 -0.075 0.000 0.208 250 L C 1.179 178.041 176.870 -0.014 0.000 1.085 250 L CA 1.440 56.246 54.840 -0.057 0.000 0.755 250 L CB -1.360 40.651 42.059 -0.079 0.000 0.904 250 L HN 0.631 nan 8.230 nan 0.000 0.435 251 K N 0.870 121.262 120.400 -0.013 0.000 3.071 251 K HA -0.286 3.989 4.320 -0.075 0.000 0.262 251 K C 0.174 176.781 176.600 0.011 0.000 0.977 251 K CA 0.611 56.898 56.287 0.001 0.000 0.721 251 K CB -0.755 31.751 32.500 0.010 0.000 1.293 251 K HN 0.426 nan 8.250 nan 0.000 0.475 252 N N -1.638 117.065 118.700 0.005 0.000 2.997 252 N HA -0.162 4.533 4.740 -0.075 0.000 0.214 252 N C -0.002 175.523 175.510 0.025 0.000 0.904 252 N CA 1.657 54.714 53.050 0.012 0.000 1.021 252 N CB -0.753 37.744 38.487 0.016 0.000 1.040 252 N HN 0.741 nan 8.380 nan 0.000 0.573 253 R N 1.360 121.881 120.500 0.036 0.000 2.582 253 R HA 0.367 4.662 4.340 -0.075 0.000 0.271 253 R C 0.132 176.466 176.300 0.058 0.000 1.078 253 R CA -0.180 55.962 56.100 0.070 0.000 1.127 253 R CB 0.840 31.213 30.300 0.122 0.000 1.038 253 R HN 0.198 nan 8.270 nan 0.000 0.500 254 Q N 2.764 122.612 119.800 0.081 0.000 2.290 254 Q HA 0.335 4.630 4.340 -0.075 0.000 0.259 254 Q C -1.018 175.048 176.000 0.110 0.000 0.941 254 Q CA -0.624 55.219 55.803 0.067 0.000 0.912 254 Q CB 1.309 30.078 28.738 0.051 0.000 1.244 254 Q HN 0.657 nan 8.270 nan 0.000 0.441 255 I N 4.367 124.984 120.570 0.078 0.000 2.325 255 I HA 0.281 4.406 4.170 -0.075 0.000 0.291 255 I C -0.156 176.040 176.117 0.132 0.000 1.019 255 I CA -0.333 61.044 61.300 0.129 0.000 1.302 255 I CB 1.051 39.064 38.000 0.021 0.000 1.401 255 I HN 0.485 nan 8.210 nan 0.000 0.485 256 K N 4.924 125.433 120.400 0.181 0.000 2.156 256 K HA 0.820 5.095 4.320 -0.075 0.000 0.250 256 K C -0.733 175.963 176.600 0.160 0.000 0.955 256 K CA -0.737 55.620 56.287 0.117 0.000 0.855 256 K CB 2.287 34.824 32.500 0.062 0.000 1.101 256 K HN 0.645 nan 8.250 nan 0.000 0.434 257 A N 0.507 123.343 122.820 0.027 0.000 2.355 257 A HA 0.320 4.595 4.320 -0.075 0.000 0.324 257 A C 0.556 178.011 177.584 -0.214 0.000 1.117 257 A CA -0.651 51.287 52.037 -0.164 0.000 0.785 257 A CB 1.112 19.852 19.000 -0.433 0.000 1.254 257 A HN 0.765 nan 8.150 nan 0.000 0.453 258 S N 0.398 115.875 115.700 -0.372 0.000 2.558 258 S HA 0.279 4.704 4.470 -0.075 0.000 0.217 258 S C 0.201 174.855 174.600 0.090 0.000 0.975 258 S CA 0.314 58.366 58.200 -0.248 0.000 0.912 258 S CB -0.733 61.943 63.200 -0.873 0.000 0.776 258 S HN 1.030 nan 8.310 nan 0.000 0.526 259 F N 0.258 120.117 119.950 -0.150 0.000 2.631 259 F HA 0.830 5.312 4.527 -0.075 0.000 0.328 259 F C -0.338 175.354 175.800 -0.180 0.000 1.067 259 F CA -2.002 55.873 58.000 -0.208 0.000 0.969 259 F CB 0.950 39.812 39.000 -0.229 0.000 1.332 259 F HN -0.066 nan 8.300 nan 0.000 0.490 260 K N 0.000 120.304 120.400 -0.160 0.000 2.780 260 K HA 0.000 4.275 4.320 -0.075 0.000 0.191 260 K CA 0.000 56.174 56.287 -0.188 0.000 0.838 260 K CB 0.000 32.371 32.500 -0.215 0.000 1.064 260 K HN 0.000 nan 8.250 nan 0.000 0.543