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 1lg6_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLPTPPL DATA SEQUENCE LESVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 0.000 175.393 175.328 0.108 0.000 0.993 4 H CA 0.000 56.096 56.048 0.081 0.000 1.023 4 H CB 0.000 29.885 29.762 0.204 0.000 1.292 5 W N 3.087 124.023 121.300 -0.607 0.000 2.215 5 W HA 0.638 5.272 4.660 -0.043 0.000 0.342 5 W C -0.069 176.371 176.519 -0.131 0.000 1.237 5 W CA -0.077 56.954 57.345 -0.524 0.000 1.283 5 W CB 0.279 29.195 29.460 -0.907 0.000 1.131 5 W HN 0.681 nan 8.180 nan 0.000 0.606 6 G N 0.653 109.491 108.800 0.064 0.000 2.694 6 G HA2 0.359 4.294 3.960 -0.042 0.000 0.246 6 G HA3 0.359 4.294 3.960 -0.042 0.000 0.246 6 G C -1.813 173.029 174.900 -0.097 0.000 1.205 6 G CA -0.666 44.308 45.100 -0.210 0.000 0.891 6 G HN 0.456 nan 8.290 nan 0.000 0.515 7 Y N 0.842 121.071 120.300 -0.118 0.000 2.641 7 Y HA 0.443 4.970 4.550 -0.037 0.000 0.248 7 Y C 1.628 177.416 175.900 -0.187 0.000 1.170 7 Y CA -0.137 57.903 58.100 -0.099 0.000 1.201 7 Y CB 0.989 39.376 38.460 -0.122 0.000 1.232 7 Y HN 0.657 nan 8.280 nan 0.000 0.537 8 G N 0.289 109.034 108.800 -0.091 0.000 2.553 8 G HA2 0.049 3.984 3.960 -0.042 0.000 0.278 8 G HA3 0.049 3.984 3.960 -0.042 0.000 0.278 8 G C 0.983 175.830 174.900 -0.088 0.000 1.349 8 G CA -0.357 44.693 45.100 -0.084 0.000 1.037 8 G HN 0.174 nan 8.290 nan 0.000 0.508 9 K N -1.210 119.115 120.400 -0.126 0.000 2.097 9 K HA -0.074 4.221 4.320 -0.042 0.000 0.205 9 K C 1.689 178.108 176.600 -0.301 0.000 1.050 9 K CA 1.231 57.380 56.287 -0.231 0.000 0.938 9 K CB -0.090 32.196 32.500 -0.356 0.000 0.718 9 K HN 0.642 nan 8.250 nan 0.000 0.442 10 H N -0.814 118.196 119.070 -0.099 0.000 2.586 10 H HA 0.080 4.611 4.556 -0.042 0.000 0.273 10 H C 0.236 175.210 175.328 -0.589 0.000 0.997 10 H CA 0.315 56.155 56.048 -0.346 0.000 1.177 10 H CB 0.443 30.095 29.762 -0.183 0.000 1.471 10 H HN 0.363 nan 8.280 nan 0.000 0.538 11 N N -0.688 117.894 118.700 -0.197 0.000 2.142 11 N HA 0.087 4.802 4.740 -0.042 0.000 0.233 11 N C 0.616 176.216 175.510 0.149 0.000 1.335 11 N CA 0.154 53.178 53.050 -0.043 0.000 0.837 11 N CB -0.014 38.479 38.487 0.010 0.000 1.238 11 N HN 0.143 nan 8.380 nan 0.000 0.501 12 G N 1.204 110.029 108.800 0.043 0.000 2.535 12 G HA2 0.328 4.263 3.960 -0.042 0.000 0.282 12 G HA3 0.328 4.263 3.960 -0.042 0.000 0.282 12 G C -1.531 172.932 174.900 -0.729 0.000 1.350 12 G CA -1.185 43.825 45.100 -0.151 0.000 1.039 12 G HN -0.077 nan 8.290 nan 0.000 0.509 13 P HA -0.090 nan 4.420 nan 0.000 0.219 13 P C 1.313 178.166 177.300 -0.744 0.000 1.144 13 P CA 1.021 63.117 63.100 -1.673 0.000 0.806 13 P CB 0.265 31.335 31.700 -1.051 0.000 0.771 14 E N -2.154 117.798 120.200 -0.413 0.000 2.489 14 E HA -0.039 4.286 4.350 -0.042 0.000 0.193 14 E C 1.191 177.693 176.600 -0.163 0.000 1.057 14 E CA 0.555 56.803 56.400 -0.254 0.000 0.866 14 E CB -0.280 29.255 29.700 -0.275 0.000 0.916 14 E HN 0.557 nan 8.360 nan 0.000 0.500 15 H N -2.162 116.904 119.070 -0.007 0.000 3.058 15 H HA 0.030 4.561 4.556 -0.042 0.000 0.258 15 H C 1.130 176.624 175.328 0.276 0.000 1.015 15 H CA -0.182 55.957 56.048 0.152 0.000 1.210 15 H CB 0.295 30.149 29.762 0.153 0.000 1.481 15 H HN 0.171 nan 8.280 nan 0.000 0.492 16 W N 2.396 123.830 121.300 0.224 0.000 2.331 16 W HA -0.164 4.469 4.660 -0.044 0.000 0.291 16 W C 2.516 179.160 176.519 0.210 0.000 1.214 16 W CA 1.321 58.777 57.345 0.186 0.000 1.228 16 W CB -1.104 28.377 29.460 0.035 0.000 1.135 16 W HN 0.500 nan 8.180 nan 0.000 0.537 17 H N -0.078 119.178 119.070 0.310 0.000 2.456 17 H HA -0.040 4.491 4.556 -0.042 0.000 0.296 17 H C 1.617 177.040 175.328 0.158 0.000 1.079 17 H CA 1.494 57.662 56.048 0.200 0.000 1.322 17 H CB -0.614 29.214 29.762 0.110 0.000 1.388 17 H HN 0.150 nan 8.280 nan 0.000 0.538 18 K N 0.354 120.471 120.400 -0.472 0.000 2.026 18 K HA -0.113 4.181 4.320 -0.042 0.000 0.208 18 K C 1.570 178.079 176.600 -0.152 0.000 1.048 18 K CA 1.761 57.827 56.287 -0.368 0.000 0.929 18 K CB 0.131 32.465 32.500 -0.277 0.000 0.713 18 K HN 0.241 nan 8.250 nan 0.000 0.439 19 D N -0.989 119.360 120.400 -0.085 0.000 2.271 19 D HA 0.023 4.638 4.640 -0.042 0.000 0.206 19 D C -0.275 175.648 176.300 -0.629 0.000 0.967 19 D CA 0.759 54.546 54.000 -0.355 0.000 0.867 19 D CB 0.345 40.909 40.800 -0.394 0.000 0.960 19 D HN 0.026 nan 8.370 nan 0.000 0.509 20 F N -0.185 119.780 119.950 0.025 0.000 2.686 20 F HA 0.304 4.807 4.527 -0.041 0.000 0.365 20 F C -1.796 174.033 175.800 0.049 0.000 1.196 20 F CA -1.980 56.021 58.000 0.001 0.000 1.198 20 F CB 1.918 40.876 39.000 -0.070 0.000 1.454 20 F HN -0.223 nan 8.300 nan 0.000 0.539 21 P HA -0.191 nan 4.420 nan 0.000 0.220 21 P C 1.921 179.309 177.300 0.147 0.000 1.144 21 P CA 1.250 64.436 63.100 0.142 0.000 0.800 21 P CB 0.393 32.139 31.700 0.077 0.000 0.772 22 I N -1.092 119.562 120.570 0.141 0.000 3.083 22 I HA -0.157 3.988 4.170 -0.042 0.000 0.273 22 I C 1.741 177.930 176.117 0.120 0.000 1.297 22 I CA 0.450 61.816 61.300 0.110 0.000 1.452 22 I CB -0.158 37.896 38.000 0.090 0.000 1.078 22 I HN -0.106 nan 8.210 nan 0.000 0.484 23 A N 0.460 123.382 122.820 0.169 0.000 2.131 23 A HA -0.196 4.099 4.320 -0.042 0.000 0.220 23 A C 1.906 179.562 177.584 0.121 0.000 1.158 23 A CA 1.361 53.504 52.037 0.177 0.000 0.665 23 A CB -0.303 18.864 19.000 0.279 0.000 0.795 23 A HN 0.476 nan 8.150 nan 0.000 0.460 24 K N -0.366 120.094 120.400 0.100 0.000 2.537 24 K HA 0.258 4.553 4.320 -0.042 0.000 0.206 24 K C 0.919 177.548 176.600 0.049 0.000 1.041 24 K CA 0.099 56.416 56.287 0.051 0.000 1.090 24 K CB 0.742 33.256 32.500 0.024 0.000 0.833 24 K HN 0.377 nan 8.250 nan 0.000 0.493 25 G N 0.726 109.564 108.800 0.064 0.000 2.570 25 G HA2 -0.039 3.896 3.960 -0.042 0.000 0.276 25 G HA3 -0.039 3.896 3.960 -0.042 0.000 0.276 25 G C 0.533 175.467 174.900 0.056 0.000 1.346 25 G CA -0.275 44.861 45.100 0.059 0.000 1.034 25 G HN 0.092 nan 8.290 nan 0.000 0.512 26 E N -0.558 119.676 120.200 0.058 0.000 2.385 26 E HA -0.008 4.317 4.350 -0.042 0.000 0.194 26 E C 1.359 178.008 176.600 0.081 0.000 1.013 26 E CA 0.355 56.790 56.400 0.059 0.000 0.866 26 E CB 0.282 30.013 29.700 0.051 0.000 0.832 26 E HN 0.642 nan 8.360 nan 0.000 0.500 27 R N 0.760 121.318 120.500 0.097 0.000 2.782 27 R HA 0.290 4.605 4.340 -0.042 0.000 0.293 27 R C -0.167 176.232 176.300 0.164 0.000 1.333 27 R CA -0.414 55.769 56.100 0.139 0.000 1.479 27 R CB 0.410 30.792 30.300 0.136 0.000 1.306 27 R HN -0.226 nan 8.270 nan 0.000 0.654 28 Q N 0.900 120.787 119.800 0.145 0.000 2.260 28 Q HA 0.412 4.727 4.340 -0.042 0.000 0.242 28 Q C -0.433 175.670 176.000 0.172 0.000 0.932 28 Q CA -0.226 55.664 55.803 0.145 0.000 0.891 28 Q CB 2.126 30.925 28.738 0.102 0.000 1.222 28 Q HN 0.373 nan 8.270 nan 0.000 0.453 29 S N 1.727 117.520 115.700 0.156 0.000 2.599 29 S HA 0.653 5.098 4.470 -0.042 0.000 0.294 29 S C -2.357 172.228 174.600 -0.026 0.000 1.094 29 S CA -1.111 57.121 58.200 0.052 0.000 0.931 29 S CB 2.129 65.362 63.200 0.054 0.000 1.093 29 S HN 0.438 nan 8.310 nan 0.000 0.488 30 P HA 0.501 nan 4.420 nan 0.000 0.293 30 P C -0.967 176.149 177.300 -0.306 0.000 1.304 30 P CA -0.431 62.341 63.100 -0.547 0.000 0.767 30 P CB 0.478 31.713 31.700 -0.775 0.000 1.247 31 V N -4.482 115.214 119.914 -0.363 0.000 3.114 31 V HA 0.528 4.623 4.120 -0.042 0.000 0.308 31 V C -0.860 175.141 176.094 -0.155 0.000 1.168 31 V CA -1.111 61.051 62.300 -0.230 0.000 1.015 31 V CB 1.497 33.102 31.823 -0.364 0.000 1.050 31 V HN 0.426 nan 8.190 nan 0.000 0.433 32 D N 1.419 121.735 120.400 -0.139 0.000 2.350 32 D HA 0.423 5.038 4.640 -0.042 0.000 0.249 32 D C -0.332 175.856 176.300 -0.187 0.000 1.119 32 D CA -0.039 53.888 54.000 -0.122 0.000 0.886 32 D CB 0.908 41.643 40.800 -0.108 0.000 1.195 32 D HN 0.651 nan 8.370 nan 0.000 0.437 33 I N 3.401 123.839 120.570 -0.221 0.000 2.307 33 I HA 0.132 4.277 4.170 -0.042 0.000 0.287 33 I C 0.000 175.921 176.117 -0.328 0.000 1.054 33 I CA -0.627 60.450 61.300 -0.371 0.000 1.218 33 I CB 0.964 38.574 38.000 -0.651 0.000 1.398 33 I HN 0.339 nan 8.210 nan 0.000 0.475 34 D N 5.290 125.551 120.400 -0.232 0.000 2.365 34 D HA 0.023 4.638 4.640 -0.042 0.000 0.237 34 D C 1.447 177.705 176.300 -0.071 0.000 1.190 34 D CA -0.125 53.791 54.000 -0.140 0.000 0.867 34 D CB 1.289 42.025 40.800 -0.107 0.000 1.050 34 D HN 0.650 nan 8.370 nan 0.000 0.491 35 T N 1.510 116.078 114.554 0.023 0.000 3.007 35 T HA -0.166 4.158 4.350 -0.042 0.000 0.270 35 T C 1.317 176.158 174.700 0.236 0.000 1.107 35 T CA 1.028 63.226 62.100 0.163 0.000 1.118 35 T CB -0.213 68.820 68.868 0.275 0.000 0.889 35 T HN 0.365 nan 8.240 nan 0.000 0.506 36 H N 2.019 121.092 119.070 0.006 0.000 2.363 36 H HA 0.102 4.632 4.556 -0.042 0.000 0.301 36 H C 2.693 178.024 175.328 0.004 0.000 1.074 36 H CA 1.809 57.864 56.048 0.012 0.000 1.354 36 H CB -0.611 29.152 29.762 0.001 0.000 1.397 36 H HN 0.660 nan 8.280 nan 0.000 0.516 37 T N -2.511 112.111 114.554 0.114 0.000 3.060 37 T HA 0.366 4.691 4.350 -0.042 0.000 0.249 37 T C 1.189 175.907 174.700 0.031 0.000 1.079 37 T CA 0.172 62.303 62.100 0.052 0.000 1.013 37 T CB -0.124 68.756 68.868 0.021 0.000 0.975 37 T HN 0.298 nan 8.240 nan 0.000 0.518 38 A N 1.844 124.682 122.820 0.030 0.000 2.805 38 A HA 0.461 4.756 4.320 -0.042 0.000 0.301 38 A C 0.408 178.033 177.584 0.068 0.000 1.557 38 A CA -0.589 51.472 52.037 0.040 0.000 1.254 38 A CB -0.463 18.533 19.000 -0.006 0.000 1.114 38 A HN 0.514 nan 8.150 nan 0.000 0.553 39 K N 1.698 122.125 120.400 0.045 0.000 2.382 39 K HA 0.144 4.439 4.320 -0.042 0.000 0.275 39 K C -0.180 176.431 176.600 0.019 0.000 1.009 39 K CA -0.252 56.057 56.287 0.036 0.000 0.970 39 K CB 0.244 32.758 32.500 0.023 0.000 0.934 39 K HN 0.632 nan 8.250 nan 0.000 0.479 40 Y N 2.910 123.139 120.300 -0.120 0.000 2.511 40 Y HA 0.024 4.549 4.550 -0.042 0.000 0.332 40 Y C -0.397 175.443 175.900 -0.100 0.000 1.177 40 Y CA -0.035 57.960 58.100 -0.174 0.000 1.422 40 Y CB 0.764 39.120 38.460 -0.172 0.000 1.271 40 Y HN 0.566 nan 8.280 nan 0.000 0.550 41 D N 8.661 128.635 120.400 -0.711 0.000 2.461 41 D HA 0.244 4.859 4.640 -0.042 0.000 0.240 41 D C -2.003 173.791 176.300 -0.845 0.000 1.094 41 D CA -2.538 51.100 54.000 -0.603 0.000 0.868 41 D CB 1.585 42.227 40.800 -0.263 0.000 1.062 41 D HN 0.419 nan 8.370 nan 0.000 0.530 42 P HA -0.084 nan 4.420 nan 0.000 0.234 42 P C 0.941 178.113 177.300 -0.215 0.000 1.167 42 P CA 0.449 63.245 63.100 -0.507 0.000 0.763 42 P CB 0.255 31.816 31.700 -0.231 0.000 0.835 43 S N -0.867 114.720 115.700 -0.189 0.000 2.496 43 S HA 0.028 4.473 4.470 -0.042 0.000 0.224 43 S C 1.040 175.605 174.600 -0.059 0.000 0.996 43 S CA -0.196 57.949 58.200 -0.090 0.000 0.927 43 S CB -1.158 62.003 63.200 -0.064 0.000 0.774 43 S HN 0.040 nan 8.310 nan 0.000 0.524 44 L N 2.276 123.452 121.223 -0.079 0.000 2.525 44 L HA 0.181 4.496 4.340 -0.042 0.000 0.278 44 L C 0.505 177.393 176.870 0.029 0.000 1.218 44 L CA 0.074 54.914 54.840 -0.001 0.000 0.878 44 L CB 0.217 42.289 42.059 0.021 0.000 1.127 44 L HN 0.170 nan 8.230 nan 0.000 0.492 45 K N 3.839 124.273 120.400 0.055 0.000 2.090 45 K HA 0.400 4.695 4.320 -0.042 0.000 0.249 45 K C -2.234 174.419 176.600 0.089 0.000 0.995 45 K CA -1.649 54.668 56.287 0.050 0.000 0.914 45 K CB 0.442 32.958 32.500 0.025 0.000 1.057 45 K HN 0.362 nan 8.250 nan 0.000 0.462 46 P HA -0.002 nan 4.420 nan 0.000 0.271 46 P C -0.781 176.549 177.300 0.050 0.000 1.216 46 P CA -0.343 62.806 63.100 0.081 0.000 0.776 46 P CB 0.502 32.225 31.700 0.038 0.000 0.881 47 L N 2.487 123.749 121.223 0.065 0.000 2.397 47 L HA 0.251 4.566 4.340 -0.042 0.000 0.271 47 L C 0.129 176.940 176.870 -0.100 0.000 1.148 47 L CA 0.635 55.428 54.840 -0.078 0.000 0.825 47 L CB 0.639 42.588 42.059 -0.184 0.000 1.117 47 L HN 0.279 nan 8.230 nan 0.000 0.456 48 S N 3.314 118.926 115.700 -0.148 0.000 2.530 48 S HA 0.558 5.003 4.470 -0.042 0.000 0.322 48 S C -0.839 173.619 174.600 -0.236 0.000 1.085 48 S CA -0.559 57.549 58.200 -0.154 0.000 1.096 48 S CB 1.391 64.519 63.200 -0.120 0.000 0.988 48 S HN 0.385 nan 8.310 nan 0.000 0.466 49 V N 3.795 123.545 119.914 -0.274 0.000 2.328 49 V HA 0.386 4.481 4.120 -0.042 0.000 0.278 49 V C -0.221 175.615 176.094 -0.430 0.000 1.021 49 V CA -0.498 61.525 62.300 -0.462 0.000 0.838 49 V CB 1.348 32.865 31.823 -0.510 0.000 0.999 49 V HN 0.881 nan 8.190 nan 0.000 0.447 50 S N 4.979 120.439 115.700 -0.399 0.000 2.328 50 S HA 0.428 4.873 4.470 -0.042 0.000 0.204 50 S C 0.065 174.657 174.600 -0.014 0.000 1.475 50 S CA -0.443 57.650 58.200 -0.179 0.000 1.148 50 S CB -0.034 63.111 63.200 -0.091 0.000 1.077 50 S HN 0.736 nan 8.310 nan 0.000 0.479 51 Y N 1.334 121.612 120.300 -0.036 0.000 2.485 51 Y HA 0.011 4.535 4.550 -0.043 0.000 0.260 51 Y C 2.167 178.058 175.900 -0.015 0.000 1.173 51 Y CA -0.604 57.476 58.100 -0.033 0.000 1.252 51 Y CB 0.285 38.720 38.460 -0.042 0.000 1.123 51 Y HN 0.570 nan 8.280 nan 0.000 0.524 52 D N 0.412 120.884 120.400 0.121 0.000 2.190 52 D HA -0.228 4.387 4.640 -0.042 0.000 0.200 52 D C 0.914 177.256 176.300 0.070 0.000 0.992 52 D CA 1.419 55.462 54.000 0.072 0.000 0.854 52 D CB 0.012 40.833 40.800 0.035 0.000 0.936 52 D HN 0.293 nan 8.370 nan 0.000 0.462 53 Q N 0.169 120.017 119.800 0.080 0.000 2.186 53 Q HA 0.418 4.733 4.340 -0.042 0.000 0.241 53 Q C -0.177 175.884 176.000 0.101 0.000 0.849 53 Q CA -0.304 55.544 55.803 0.074 0.000 1.053 53 Q CB 1.095 29.868 28.738 0.058 0.000 1.146 53 Q HN 0.355 nan 8.270 nan 0.000 0.475 54 A N 0.981 123.872 122.820 0.119 0.000 2.511 54 A HA 0.261 4.556 4.320 -0.042 0.000 0.242 54 A C 0.124 177.866 177.584 0.263 0.000 1.069 54 A CA 0.548 52.682 52.037 0.162 0.000 0.763 54 A CB 0.217 19.258 19.000 0.068 0.000 1.001 54 A HN 0.107 nan 8.150 nan 0.000 0.498 55 T N 2.763 117.524 114.554 0.346 0.000 2.977 55 T HA 0.420 4.745 4.350 -0.042 0.000 0.346 55 T C 0.267 175.089 174.700 0.203 0.000 1.140 55 T CA -0.102 62.139 62.100 0.234 0.000 1.040 55 T CB 0.364 69.320 68.868 0.146 0.000 1.046 55 T HN 0.898 nan 8.240 nan 0.000 0.494 56 S N 3.368 119.057 115.700 -0.018 0.000 2.564 56 S HA 0.447 4.892 4.470 -0.042 0.000 0.278 56 S C 0.958 175.425 174.600 -0.221 0.000 1.333 56 S CA -0.794 57.099 58.200 -0.513 0.000 1.048 56 S CB 0.856 63.742 63.200 -0.524 0.000 0.900 56 S HN 0.560 nan 8.310 nan 0.000 0.505 57 L N 1.354 122.441 121.223 -0.226 0.000 2.453 57 L HA 0.382 4.697 4.340 -0.042 0.000 0.190 57 L C 1.196 178.046 176.870 -0.033 0.000 1.093 57 L CA 0.062 54.851 54.840 -0.086 0.000 0.834 57 L CB -0.098 41.928 42.059 -0.055 0.000 1.090 57 L HN 0.854 nan 8.230 nan 0.000 0.489 58 R N -0.541 119.929 120.500 -0.050 0.000 2.766 58 R HA 0.601 4.916 4.340 -0.042 0.000 0.270 58 R C -1.519 174.724 176.300 -0.094 0.000 1.035 58 R CA -0.756 55.346 56.100 0.003 0.000 0.911 58 R CB 2.136 32.420 30.300 -0.027 0.000 1.243 58 R HN -0.044 nan 8.270 nan 0.000 0.460 59 I N 1.584 122.058 120.570 -0.161 0.000 2.545 59 I HA 0.592 4.737 4.170 -0.042 0.000 0.292 59 I C -1.737 174.277 176.117 -0.172 0.000 1.040 59 I CA -1.290 59.830 61.300 -0.301 0.000 1.068 59 I CB 2.017 39.608 38.000 -0.682 0.000 1.251 59 I HN 0.727 nan 8.210 nan 0.000 0.424 60 L N 4.989 126.151 121.223 -0.102 0.000 2.540 60 L HA 0.648 4.963 4.340 -0.042 0.000 0.256 60 L C -1.608 175.271 176.870 0.014 0.000 1.001 60 L CA -0.668 54.142 54.840 -0.051 0.000 0.843 60 L CB 1.677 43.710 42.059 -0.044 0.000 1.436 60 L HN 0.474 nan 8.230 nan 0.000 0.410 61 N N 1.531 120.236 118.700 0.008 0.000 2.444 61 N HA 0.318 5.032 4.740 -0.042 0.000 0.262 61 N C -0.561 174.958 175.510 0.015 0.000 0.974 61 N CA -0.317 52.753 53.050 0.034 0.000 0.933 61 N CB 1.165 39.655 38.487 0.005 0.000 1.137 61 N HN 0.906 nan 8.380 nan 0.000 0.498 62 N N 2.876 121.597 118.700 0.035 0.000 2.203 62 N HA 0.166 4.881 4.740 -0.042 0.000 0.207 62 N C 0.950 176.437 175.510 -0.037 0.000 1.130 62 N CA 0.353 53.426 53.050 0.038 0.000 0.861 62 N CB 0.159 38.703 38.487 0.095 0.000 1.005 62 N HN 0.675 nan 8.380 nan 0.000 0.507 63 G N -0.113 108.626 108.800 -0.103 0.000 2.195 63 G HA2 -0.285 3.650 3.960 -0.042 0.000 0.246 63 G HA3 -0.285 3.650 3.960 -0.042 0.000 0.246 63 G C 0.574 175.234 174.900 -0.400 0.000 0.984 63 G CA 0.561 45.490 45.100 -0.286 0.000 0.633 63 G HN 0.561 nan 8.290 nan 0.000 0.525 64 H N -0.796 118.341 119.070 0.112 0.000 2.573 64 H HA 0.632 5.162 4.556 -0.043 0.000 0.236 64 H C 1.257 176.667 175.328 0.136 0.000 0.907 64 H CA 1.081 57.264 56.048 0.225 0.000 1.058 64 H CB 0.751 30.554 29.762 0.068 0.000 1.417 64 H HN 1.033 nan 8.280 nan 0.000 0.425 65 A N 1.040 123.952 122.820 0.153 0.000 2.524 65 A HA 0.511 4.806 4.320 -0.042 0.000 0.303 65 A C -1.706 175.975 177.584 0.162 0.000 1.195 65 A CA -0.751 51.332 52.037 0.077 0.000 0.651 65 A CB 0.417 19.376 19.000 -0.069 0.000 1.323 65 A HN 0.135 nan 8.150 nan 0.000 0.479 66 F N 0.052 120.083 119.950 0.135 0.000 2.450 66 F HA 0.818 5.317 4.527 -0.046 0.000 0.332 66 F C -0.485 175.318 175.800 0.005 0.000 1.093 66 F CA -1.099 56.902 58.000 0.001 0.000 1.003 66 F CB 1.168 40.103 39.000 -0.108 0.000 1.151 66 F HN 0.269 nan 8.300 nan 0.000 0.474 67 N N 2.121 120.830 118.700 0.015 0.000 2.372 67 N HA 0.410 5.125 4.740 -0.042 0.000 0.285 67 N C -1.306 174.077 175.510 -0.212 0.000 1.008 67 N CA -0.629 52.356 53.050 -0.109 0.000 0.880 67 N CB 2.352 40.790 38.487 -0.083 0.000 1.239 67 N HN 0.522 nan 8.380 nan 0.000 0.484 68 V N 2.181 121.805 119.914 -0.484 0.000 2.385 68 V HA 0.222 4.317 4.120 -0.042 0.000 0.269 68 V C 0.544 176.398 176.094 -0.399 0.000 1.043 68 V CA -0.514 61.426 62.300 -0.599 0.000 0.906 68 V CB 0.594 31.739 31.823 -1.130 0.000 0.995 68 V HN 0.497 nan 8.190 nan 0.000 0.467 69 E N 3.819 123.843 120.200 -0.294 0.000 2.248 69 E HA 0.621 4.946 4.350 -0.042 0.000 0.272 69 E C -1.363 175.075 176.600 -0.271 0.000 1.008 69 E CA -0.380 55.935 56.400 -0.141 0.000 0.856 69 E CB 1.836 31.482 29.700 -0.089 0.000 1.120 69 E HN 0.499 nan 8.360 nan 0.000 0.397 70 F N 0.388 120.338 119.950 -0.000 0.000 2.588 70 F HA 0.142 4.642 4.527 -0.044 0.000 0.314 70 F C -0.002 175.832 175.800 0.057 0.000 1.069 70 F CA -1.081 56.943 58.000 0.039 0.000 0.931 70 F CB 1.570 40.591 39.000 0.035 0.000 1.260 70 F HN 0.307 nan 8.300 nan 0.000 0.465 71 D N 1.474 122.029 120.400 0.258 0.000 2.338 71 D HA 0.099 4.714 4.640 -0.042 0.000 0.255 71 D C 0.018 176.445 176.300 0.211 0.000 1.237 71 D CA -0.150 53.964 54.000 0.189 0.000 0.883 71 D CB 0.470 41.352 40.800 0.136 0.000 1.087 71 D HN 0.492 nan 8.370 nan 0.000 0.485 72 D N 1.090 121.633 120.400 0.238 0.000 2.463 72 D HA -0.045 4.570 4.640 -0.042 0.000 0.224 72 D C 0.979 177.446 176.300 0.279 0.000 1.174 72 D CA -0.162 53.999 54.000 0.268 0.000 0.829 72 D CB -0.322 40.753 40.800 0.459 0.000 0.993 72 D HN 0.222 nan 8.370 nan 0.000 0.497 73 S N -1.093 114.730 115.700 0.204 0.000 2.515 73 S HA -0.040 4.405 4.470 -0.042 0.000 0.231 73 S C 0.849 175.532 174.600 0.138 0.000 0.987 73 S CA 0.297 58.606 58.200 0.181 0.000 0.936 73 S CB -0.089 63.189 63.200 0.130 0.000 0.766 73 S HN 0.169 nan 8.310 nan 0.000 0.528 74 Q N 0.376 120.238 119.800 0.103 0.000 2.615 74 Q HA 0.387 4.702 4.340 -0.042 0.000 0.298 74 Q C -1.850 174.163 176.000 0.022 0.000 1.023 74 Q CA -0.720 55.118 55.803 0.058 0.000 0.768 74 Q CB 0.576 29.345 28.738 0.052 0.000 1.500 74 Q HN 0.093 nan 8.270 nan 0.000 0.441 75 D N 1.710 122.108 120.400 -0.003 0.000 2.416 75 D HA 0.128 4.743 4.640 -0.042 0.000 0.240 75 D C 0.450 176.757 176.300 0.011 0.000 1.250 75 D CA 0.207 54.194 54.000 -0.023 0.000 0.967 75 D CB 0.586 41.365 40.800 -0.034 0.000 1.059 75 D HN 0.162 nan 8.370 nan 0.000 0.512 76 K N 0.340 120.758 120.400 0.030 0.000 2.474 76 K HA 0.321 4.616 4.320 -0.042 0.000 0.204 76 K C -0.027 176.622 176.600 0.081 0.000 1.220 76 K CA -0.049 56.272 56.287 0.057 0.000 0.966 76 K CB 1.480 34.026 32.500 0.077 0.000 1.049 76 K HN 0.225 nan 8.250 nan 0.000 0.554 77 A N 1.607 124.479 122.820 0.086 0.000 2.611 77 A HA 0.505 4.800 4.320 -0.042 0.000 0.282 77 A C -0.651 177.059 177.584 0.210 0.000 1.114 77 A CA -0.643 51.512 52.037 0.197 0.000 0.800 77 A CB 0.620 19.620 19.000 0.001 0.000 1.325 77 A HN -0.055 nan 8.150 nan 0.000 0.411 78 V N 0.230 120.246 119.914 0.171 0.000 3.130 78 V HA 0.840 4.935 4.120 -0.042 0.000 0.310 78 V C -1.354 174.702 176.094 -0.063 0.000 1.158 78 V CA -1.108 61.233 62.300 0.068 0.000 1.029 78 V CB 2.079 33.888 31.823 -0.022 0.000 1.057 78 V HN 0.677 nan 8.190 nan 0.000 0.436 79 L N 2.286 123.415 121.223 -0.155 0.000 2.341 79 L HA 0.721 5.036 4.340 -0.042 0.000 0.278 79 L C -0.193 176.574 176.870 -0.171 0.000 1.005 79 L CA -0.191 54.468 54.840 -0.301 0.000 0.818 79 L CB 1.586 43.298 42.059 -0.578 0.000 1.259 79 L HN 0.970 nan 8.230 nan 0.000 0.418 80 K N 0.963 121.262 120.400 -0.169 0.000 2.409 80 K HA 0.749 5.044 4.320 -0.042 0.000 0.252 80 K C -0.057 176.466 176.600 -0.128 0.000 1.036 80 K CA -0.099 56.128 56.287 -0.100 0.000 0.871 80 K CB 2.303 34.758 32.500 -0.074 0.000 1.374 80 K HN 0.758 nan 8.250 nan 0.000 0.459 81 G N 0.156 108.907 108.800 -0.081 0.000 2.598 81 G HA2 0.009 3.944 3.960 -0.042 0.000 0.244 81 G HA3 0.009 3.944 3.960 -0.042 0.000 0.244 81 G C 0.481 175.327 174.900 -0.090 0.000 1.302 81 G CA 0.000 45.060 45.100 -0.067 0.000 0.903 81 G HN 1.303 nan 8.290 nan 0.000 0.575 82 G N -0.704 108.070 108.800 -0.042 0.000 2.596 82 G HA2 -0.058 3.877 3.960 -0.042 0.000 0.295 82 G HA3 -0.058 3.877 3.960 -0.042 0.000 0.295 82 G C -0.363 174.550 174.900 0.021 0.000 1.240 82 G CA 1.695 46.795 45.100 0.000 0.000 0.985 82 G HN 1.586 nan 8.290 nan 0.000 0.555 83 P HA 0.244 nan 4.420 nan 0.000 0.255 83 P C 0.594 177.874 177.300 -0.033 0.000 1.248 83 P CA 0.177 63.282 63.100 0.009 0.000 0.807 83 P CB 0.009 31.726 31.700 0.030 0.000 1.150 84 L N 1.026 122.202 121.223 -0.079 0.000 2.331 84 L HA 0.257 4.572 4.340 -0.042 0.000 0.278 84 L C 0.726 177.624 176.870 0.047 0.000 1.106 84 L CA -0.336 54.470 54.840 -0.058 0.000 0.824 84 L CB 0.291 42.250 42.059 -0.167 0.000 1.142 84 L HN -0.189 nan 8.230 nan 0.000 0.443 85 D N 3.206 123.673 120.400 0.112 0.000 2.422 85 D HA 0.451 5.066 4.640 -0.042 0.000 0.227 85 D C 0.508 176.871 176.300 0.106 0.000 1.190 85 D CA 0.903 54.955 54.000 0.086 0.000 0.905 85 D CB 0.620 41.454 40.800 0.056 0.000 1.034 85 D HN 0.731 nan 8.370 nan 0.000 0.507 86 G N 3.084 111.923 108.800 0.066 0.000 2.466 86 G HA2 -0.154 3.781 3.960 -0.042 0.000 0.218 86 G HA3 -0.154 3.781 3.960 -0.042 0.000 0.218 86 G C -0.546 174.374 174.900 0.034 0.000 1.237 86 G CA -0.219 44.885 45.100 0.006 0.000 0.954 86 G HN 0.514 nan 8.290 nan 0.000 0.580 87 T N 0.649 115.150 114.554 -0.087 0.000 2.807 87 T HA 0.646 4.971 4.350 -0.042 0.000 0.279 87 T C -1.189 173.386 174.700 -0.208 0.000 0.993 87 T CA -0.054 62.001 62.100 -0.075 0.000 0.970 87 T CB 1.526 70.327 68.868 -0.112 0.000 0.950 87 T HN 0.519 nan 8.240 nan 0.000 0.441 88 Y N 1.621 121.808 120.300 -0.189 0.000 2.331 88 Y HA 0.454 4.979 4.550 -0.041 0.000 0.334 88 Y C 0.776 176.541 175.900 -0.225 0.000 0.960 88 Y CA -1.200 56.777 58.100 -0.205 0.000 1.130 88 Y CB 1.483 39.854 38.460 -0.149 0.000 1.164 88 Y HN 0.323 nan 8.280 nan 0.000 0.458 89 R N 2.904 123.185 120.500 -0.365 0.000 2.297 89 R HA 0.320 4.635 4.340 -0.042 0.000 0.308 89 R C -0.899 175.328 176.300 -0.121 0.000 1.029 89 R CA -1.090 54.804 56.100 -0.344 0.000 0.929 89 R CB 1.252 31.113 30.300 -0.731 0.000 1.046 89 R HN 0.542 nan 8.270 nan 0.000 0.461 90 L N 4.591 125.842 121.223 0.046 0.000 2.500 90 L HA 0.059 4.374 4.340 -0.042 0.000 0.272 90 L C 0.751 177.585 176.870 -0.059 0.000 1.149 90 L CA 0.739 55.488 54.840 -0.151 0.000 0.897 90 L CB 0.277 42.121 42.059 -0.359 0.000 1.178 90 L HN 0.800 nan 8.230 nan 0.000 0.473 91 I N 3.058 123.653 120.570 0.043 0.000 2.927 91 I HA 0.115 4.260 4.170 -0.042 0.000 0.268 91 I C -0.002 176.203 176.117 0.147 0.000 1.153 91 I CA 0.287 61.690 61.300 0.171 0.000 1.459 91 I CB 0.195 38.339 38.000 0.240 0.000 1.149 91 I HN 0.924 nan 8.210 nan 0.000 0.443 92 Q N 0.228 120.074 119.800 0.077 0.000 2.756 92 Q HA 0.403 4.718 4.340 -0.042 0.000 0.295 92 Q C -1.201 174.879 176.000 0.133 0.000 0.903 92 Q CA -0.829 55.058 55.803 0.141 0.000 0.768 92 Q CB 1.196 29.944 28.738 0.017 0.000 1.472 92 Q HN 0.165 nan 8.270 nan 0.000 0.416 93 F N -1.373 118.644 119.950 0.110 0.000 2.626 93 F HA 0.934 5.435 4.527 -0.043 0.000 0.311 93 F C -1.013 174.749 175.800 -0.064 0.000 1.088 93 F CA -0.548 57.423 58.000 -0.047 0.000 0.949 93 F CB 2.018 40.943 39.000 -0.125 0.000 1.322 93 F HN 0.920 nan 8.300 nan 0.000 0.461 94 H N -0.513 118.568 119.070 0.019 0.000 2.932 94 H HA 0.599 5.130 4.556 -0.042 0.000 0.307 94 H C -2.331 172.827 175.328 -0.283 0.000 1.391 94 H CA -1.066 54.840 56.048 -0.237 0.000 1.130 94 H CB 1.531 31.185 29.762 -0.180 0.000 1.836 94 H HN 0.658 nan 8.280 nan 0.000 0.522 95 F N -0.234 119.629 119.950 -0.145 0.000 2.618 95 F HA 0.507 5.017 4.527 -0.028 0.000 0.332 95 F C 0.263 176.157 175.800 0.156 0.000 1.061 95 F CA -0.682 57.357 58.000 0.064 0.000 0.974 95 F CB 1.674 40.808 39.000 0.223 0.000 1.310 95 F HN 0.410 nan 8.300 nan 0.000 0.491 96 H N -0.084 119.286 119.070 0.501 0.000 2.589 96 H HA 0.350 4.880 4.556 -0.043 0.000 0.351 96 H C -1.553 174.101 175.328 0.543 0.000 1.074 96 H CA -0.836 55.416 56.048 0.341 0.000 1.203 96 H CB 2.040 31.962 29.762 0.267 0.000 1.558 96 H HN 0.799 nan 8.280 nan 0.000 0.522 97 W N 1.757 123.284 121.300 0.378 0.000 3.075 97 W HA 0.669 5.315 4.660 -0.023 0.000 0.334 97 W C -0.815 175.911 176.519 0.346 0.000 1.243 97 W CA -1.309 56.234 57.345 0.331 0.000 1.170 97 W CB 0.535 30.221 29.460 0.376 0.000 1.452 97 W HN 0.666 nan 8.180 nan 0.000 0.572 98 G N 0.096 109.185 108.800 0.481 0.000 2.552 98 G HA2 0.430 4.365 3.960 -0.042 0.000 0.318 98 G HA3 0.430 4.365 3.960 -0.042 0.000 0.318 98 G C 0.064 175.196 174.900 0.387 0.000 1.240 98 G CA -0.465 44.882 45.100 0.411 0.000 1.002 98 G HN 0.624 nan 8.290 nan 0.000 0.493 99 S N -1.038 114.845 115.700 0.305 0.000 2.395 99 S HA 0.118 4.563 4.470 -0.042 0.000 0.225 99 S C 0.764 175.473 174.600 0.182 0.000 1.027 99 S CA 0.498 58.837 58.200 0.232 0.000 0.965 99 S CB -0.331 62.982 63.200 0.188 0.000 0.812 99 S HN 0.345 nan 8.310 nan 0.000 0.482 100 L N 0.805 122.128 121.223 0.167 0.000 2.323 100 L HA 0.525 4.840 4.340 -0.042 0.000 0.265 100 L C 0.280 177.206 176.870 0.094 0.000 1.012 100 L CA -0.858 54.049 54.840 0.111 0.000 0.820 100 L CB 0.889 43.001 42.059 0.088 0.000 1.334 100 L HN -0.245 nan 8.230 nan 0.000 0.427 101 D N 1.658 122.093 120.400 0.059 0.000 2.158 101 D HA -0.135 4.480 4.640 -0.042 0.000 0.197 101 D C 1.990 178.296 176.300 0.009 0.000 0.995 101 D CA 1.730 55.752 54.000 0.038 0.000 0.846 101 D CB -0.038 40.771 40.800 0.016 0.000 0.941 101 D HN 0.870 nan 8.370 nan 0.000 0.456 102 G N -0.331 108.469 108.800 0.000 0.000 2.527 102 G HA2 -0.184 3.751 3.960 -0.042 0.000 0.219 102 G HA3 -0.184 3.751 3.960 -0.042 0.000 0.219 102 G C 0.683 175.537 174.900 -0.076 0.000 1.117 102 G CA 0.715 45.794 45.100 -0.035 0.000 0.759 102 G HN 0.345 nan 8.290 nan 0.000 0.556 103 Q N -2.811 116.943 119.800 -0.075 0.000 2.590 103 Q HA 0.524 4.839 4.340 -0.042 0.000 0.295 103 Q C 0.050 175.891 176.000 -0.265 0.000 0.973 103 Q CA -0.058 55.596 55.803 -0.248 0.000 0.768 103 Q CB 1.196 29.801 28.738 -0.222 0.000 1.479 103 Q HN 0.618 nan 8.270 nan 0.000 0.419 104 G N 0.535 108.923 108.800 -0.687 0.000 3.302 104 G HA2 -0.134 3.801 3.960 -0.042 0.000 0.216 104 G HA3 -0.134 3.801 3.960 -0.042 0.000 0.216 104 G C -0.000 174.736 174.900 -0.274 0.000 1.008 104 G CA 0.265 45.109 45.100 -0.427 0.000 0.852 104 G HN 1.177 nan 8.290 nan 0.000 0.485 105 S N 0.285 115.877 115.700 -0.180 0.000 2.632 105 S HA 0.628 5.073 4.470 -0.042 0.000 0.267 105 S C 0.801 175.421 174.600 0.033 0.000 1.276 105 S CA 0.493 58.767 58.200 0.122 0.000 0.998 105 S CB 2.150 65.604 63.200 0.423 0.000 0.953 105 S HN 0.299 nan 8.310 nan 0.000 0.547 106 E N 0.473 120.783 120.200 0.184 0.000 2.110 106 E HA 0.045 4.370 4.350 -0.042 0.000 0.193 106 E C -0.134 176.480 176.600 0.024 0.000 0.950 106 E CA 0.459 56.918 56.400 0.099 0.000 0.840 106 E CB -0.167 29.523 29.700 -0.018 0.000 0.809 106 E HN 0.766 nan 8.360 nan 0.000 0.465 107 H N 0.680 119.865 119.070 0.193 0.000 2.615 107 H HA 0.148 4.678 4.556 -0.043 0.000 0.363 107 H C 0.123 175.605 175.328 0.257 0.000 1.148 107 H CA 0.386 56.554 56.048 0.200 0.000 1.401 107 H CB 0.994 30.903 29.762 0.246 0.000 1.461 107 H HN 0.017 nan 8.280 nan 0.000 0.588 108 T N -1.072 113.596 114.554 0.190 0.000 2.916 108 T HA 0.624 4.949 4.350 -0.042 0.000 0.292 108 T C -0.865 173.802 174.700 -0.055 0.000 1.055 108 T CA -1.023 61.089 62.100 0.020 0.000 1.009 108 T CB 1.230 70.068 68.868 -0.049 0.000 1.118 108 T HN 0.276 nan 8.240 nan 0.000 0.497 109 V N 2.270 122.110 119.914 -0.123 0.000 2.349 109 V HA 0.374 4.469 4.120 -0.042 0.000 0.284 109 V C -0.512 175.508 176.094 -0.123 0.000 1.014 109 V CA -0.705 61.501 62.300 -0.157 0.000 0.826 109 V CB 0.627 32.405 31.823 -0.076 0.000 1.009 109 V HN 1.106 nan 8.190 nan 0.000 0.431 110 D N 4.576 124.896 120.400 -0.133 0.000 2.772 110 D HA -0.175 4.440 4.640 -0.042 0.000 0.233 110 D C 1.061 177.294 176.300 -0.112 0.000 1.143 110 D CA 0.991 54.923 54.000 -0.112 0.000 0.700 110 D CB -0.477 40.281 40.800 -0.069 0.000 1.076 110 D HN 0.816 nan 8.370 nan 0.000 0.430 111 K N -3.234 117.098 120.400 -0.113 0.000 3.610 111 K HA -0.268 4.027 4.320 -0.042 0.000 0.283 111 K C 0.520 177.044 176.600 -0.126 0.000 1.210 111 K CA 1.546 57.771 56.287 -0.103 0.000 1.026 111 K CB -1.513 30.933 32.500 -0.089 0.000 1.295 111 K HN 0.483 nan 8.250 nan 0.000 0.468 112 K N 3.190 123.495 120.400 -0.159 0.000 2.383 112 K HA 0.113 4.408 4.320 -0.042 0.000 0.286 112 K C -0.408 176.014 176.600 -0.297 0.000 1.051 112 K CA 0.362 56.507 56.287 -0.236 0.000 0.974 112 K CB 0.482 32.811 32.500 -0.284 0.000 0.968 112 K HN 0.060 nan 8.250 nan 0.000 0.475 113 K N 3.954 124.182 120.400 -0.287 0.000 2.156 113 K HA 0.206 4.501 4.320 -0.042 0.000 0.271 113 K C -0.710 175.693 176.600 -0.328 0.000 0.995 113 K CA -0.686 55.445 56.287 -0.260 0.000 0.890 113 K CB 0.806 33.154 32.500 -0.252 0.000 1.073 113 K HN 0.412 nan 8.250 nan 0.000 0.454 114 Y N -0.068 120.120 120.300 -0.186 0.000 2.458 114 Y HA 0.197 4.718 4.550 -0.048 0.000 0.322 114 Y C 1.383 177.267 175.900 -0.027 0.000 1.259 114 Y CA -0.266 57.784 58.100 -0.083 0.000 1.302 114 Y CB 1.077 39.541 38.460 0.006 0.000 1.314 114 Y HN 0.735 nan 8.280 nan 0.000 0.509 115 A N 0.874 123.814 122.820 0.200 0.000 2.015 115 A HA 0.353 4.648 4.320 -0.042 0.000 0.219 115 A C 0.785 178.504 177.584 0.224 0.000 1.163 115 A CA 1.653 53.778 52.037 0.147 0.000 0.646 115 A CB -0.537 18.534 19.000 0.118 0.000 0.806 115 A HN 0.783 nan 8.150 nan 0.000 0.448 116 A N -1.793 121.212 122.820 0.308 0.000 2.566 116 A HA 0.652 4.947 4.320 -0.042 0.000 0.290 116 A C -1.058 176.769 177.584 0.405 0.000 1.071 116 A CA -0.181 52.094 52.037 0.397 0.000 0.658 116 A CB 0.673 19.942 19.000 0.448 0.000 1.285 116 A HN 0.227 nan 8.150 nan 0.000 0.427 117 E N 0.192 120.629 120.200 0.394 0.000 2.274 117 E HA 0.493 4.818 4.350 -0.042 0.000 0.269 117 E C -1.844 174.803 176.600 0.079 0.000 0.891 117 E CA -0.636 55.883 56.400 0.199 0.000 0.784 117 E CB 1.605 31.384 29.700 0.132 0.000 1.225 117 E HN 0.849 nan 8.360 nan 0.000 0.412 118 L N 4.371 125.598 121.223 0.007 0.000 2.334 118 L HA 0.443 4.758 4.340 -0.042 0.000 0.277 118 L C -1.432 175.331 176.870 -0.178 0.000 1.075 118 L CA 0.073 54.752 54.840 -0.267 0.000 0.804 118 L CB 0.958 42.830 42.059 -0.312 0.000 1.174 118 L HN 0.634 nan 8.230 nan 0.000 0.438 119 H N 4.994 123.899 119.070 -0.275 0.000 2.658 119 H HA 0.492 5.025 4.556 -0.038 0.000 0.337 119 H C -1.133 174.094 175.328 -0.168 0.000 1.009 119 H CA -0.821 55.141 56.048 -0.143 0.000 1.231 119 H CB 1.558 31.251 29.762 -0.115 0.000 1.508 119 H HN 0.513 nan 8.280 nan 0.000 0.517 120 L N 4.439 125.694 121.223 0.053 0.000 2.265 120 L HA 0.296 4.611 4.340 -0.042 0.000 0.289 120 L C -0.507 176.252 176.870 -0.186 0.000 1.033 120 L CA -0.699 54.114 54.840 -0.045 0.000 0.814 120 L CB 1.291 43.372 42.059 0.037 0.000 1.203 120 L HN 0.363 nan 8.230 nan 0.000 0.423 121 V N 3.049 122.832 119.914 -0.218 0.000 2.407 121 V HA 0.388 4.483 4.120 -0.042 0.000 0.278 121 V C -0.557 175.424 176.094 -0.188 0.000 1.037 121 V CA -0.583 61.656 62.300 -0.101 0.000 0.900 121 V CB 0.985 32.855 31.823 0.078 0.000 0.983 121 V HN 0.661 nan 8.190 nan 0.000 0.459 122 H N 3.306 122.466 119.070 0.149 0.000 2.768 122 H HA 0.636 5.167 4.556 -0.042 0.000 0.371 122 H C -0.875 174.690 175.328 0.395 0.000 1.151 122 H CA -0.688 55.473 56.048 0.188 0.000 1.165 122 H CB 1.637 31.457 29.762 0.097 0.000 1.722 122 H HN 0.781 nan 8.280 nan 0.000 0.543 123 W N 1.227 122.788 121.300 0.435 0.000 2.736 123 W HA 0.442 5.077 4.660 -0.042 0.000 0.335 123 W C -0.845 175.696 176.519 0.036 0.000 1.059 123 W CA -0.907 56.625 57.345 0.311 0.000 1.226 123 W CB 1.007 30.652 29.460 0.308 0.000 1.416 123 W HN 0.451 nan 8.180 nan 0.000 0.505 124 N N 3.242 121.922 118.700 -0.034 0.000 2.427 124 N HA 0.008 4.723 4.740 -0.042 0.000 0.269 124 N C 0.585 176.030 175.510 -0.108 0.000 1.235 124 N CA 0.573 53.257 53.050 -0.610 0.000 0.934 124 N CB 0.856 39.066 38.487 -0.463 0.000 1.121 124 N HN 0.529 nan 8.380 nan 0.000 0.480 128 Y N 0.276 120.632 120.300 0.093 0.000 2.457 128 Y HA 0.223 4.748 4.550 -0.042 0.000 0.263 128 Y C 1.549 177.479 175.900 0.050 0.000 1.164 128 Y CA 0.598 58.734 58.100 0.061 0.000 1.274 128 Y CB 1.565 40.035 38.460 0.016 0.000 1.097 128 Y HN 0.436 nan 8.280 nan 0.000 0.523 129 G N 0.771 109.728 108.800 0.260 0.000 2.812 129 G HA2 -0.326 3.609 3.960 -0.042 0.000 0.219 129 G HA3 -0.326 3.609 3.960 -0.042 0.000 0.219 129 G C -0.201 174.680 174.900 -0.031 0.000 1.275 129 G CA 0.529 45.721 45.100 0.153 0.000 0.769 129 G HN 0.472 nan 8.290 nan 0.000 0.527 130 D N -1.877 118.272 120.400 -0.419 0.000 2.665 130 D HA 0.533 5.148 4.640 -0.042 0.000 0.287 130 D C 0.571 176.181 176.300 -1.150 0.000 1.266 130 D CA -0.196 53.177 54.000 -1.046 0.000 0.830 130 D CB -0.099 40.431 40.800 -0.450 0.000 1.356 130 D HN 0.280 nan 8.370 nan 0.000 0.437 131 F N 0.741 119.868 119.950 -1.371 0.000 2.126 131 F HA 0.018 4.520 4.527 -0.041 0.000 0.299 131 F C 2.234 177.789 175.800 -0.408 0.000 1.096 131 F CA 2.425 59.899 58.000 -0.876 0.000 1.255 131 F CB -0.308 38.367 39.000 -0.542 0.000 0.997 131 F HN 0.509 nan 8.300 nan 0.000 0.479 132 G N 0.033 108.688 108.800 -0.242 0.000 2.476 132 G HA2 -0.392 3.543 3.960 -0.042 0.000 0.218 132 G HA3 -0.392 3.543 3.960 -0.042 0.000 0.218 132 G C 1.669 176.390 174.900 -0.297 0.000 1.164 132 G CA 1.200 46.169 45.100 -0.218 0.000 0.768 132 G HN 0.409 nan 8.290 nan 0.000 0.560 133 K N 0.427 120.662 120.400 -0.274 0.000 2.155 133 K HA 0.231 4.526 4.320 -0.042 0.000 0.203 133 K C 2.760 179.100 176.600 -0.435 0.000 1.052 133 K CA 0.976 57.103 56.287 -0.267 0.000 0.948 133 K CB -0.214 32.206 32.500 -0.133 0.000 0.728 133 K HN 0.224 nan 8.250 nan 0.000 0.448 134 A N 0.636 123.215 122.820 -0.403 0.000 1.898 134 A HA -0.080 4.215 4.320 -0.042 0.000 0.216 134 A C 2.055 179.373 177.584 -0.444 0.000 1.181 134 A CA 1.501 53.313 52.037 -0.375 0.000 0.620 134 A CB -0.532 18.467 19.000 -0.001 0.000 0.819 134 A HN 0.164 nan 8.150 nan 0.000 0.442 135 V N -0.283 119.257 119.914 -0.623 0.000 2.867 135 V HA -0.212 3.883 4.120 -0.042 0.000 0.260 135 V C 2.009 177.906 176.094 -0.328 0.000 1.099 135 V CA 1.607 63.583 62.300 -0.540 0.000 1.122 135 V CB -0.959 30.468 31.823 -0.661 0.000 0.708 135 V HN 0.536 nan 8.190 nan 0.000 0.490 136 Q N -0.395 119.207 119.800 -0.329 0.000 2.425 136 Q HA 0.154 4.469 4.340 -0.042 0.000 0.204 136 Q C 0.657 176.519 176.000 -0.230 0.000 0.933 136 Q CA 0.296 55.955 55.803 -0.239 0.000 0.939 136 Q CB 0.297 28.907 28.738 -0.213 0.000 1.044 136 Q HN 0.614 nan 8.270 nan 0.000 0.513 137 Q N -0.009 119.607 119.800 -0.307 0.000 2.245 137 Q HA 0.204 4.519 4.340 -0.042 0.000 0.256 137 Q C -1.775 174.173 176.000 -0.087 0.000 0.942 137 Q CA -1.992 53.671 55.803 -0.234 0.000 0.896 137 Q CB 1.514 29.986 28.738 -0.443 0.000 1.272 137 Q HN -0.146 nan 8.270 nan 0.000 0.442 138 P HA -0.151 nan 4.420 nan 0.000 0.216 138 P C -0.137 177.198 177.300 0.058 0.000 1.150 138 P CA 1.300 64.412 63.100 0.019 0.000 0.837 138 P CB 0.249 31.969 31.700 0.033 0.000 0.786 139 D N -1.558 118.912 120.400 0.116 0.000 2.561 139 D HA 0.104 4.719 4.640 -0.042 0.000 0.232 139 D C 1.477 177.955 176.300 0.298 0.000 1.198 139 D CA -0.139 53.978 54.000 0.196 0.000 0.826 139 D CB -0.928 39.991 40.800 0.198 0.000 0.992 139 D HN 0.092 nan 8.370 nan 0.000 0.490 140 G N 0.042 108.961 108.800 0.199 0.000 2.510 140 G HA2 0.208 4.143 3.960 -0.042 0.000 0.212 140 G HA3 0.208 4.143 3.960 -0.042 0.000 0.212 140 G C 0.650 175.730 174.900 0.300 0.000 1.151 140 G CA 0.007 45.223 45.100 0.193 0.000 0.817 140 G HN 0.268 nan 8.290 nan 0.000 0.534 141 L N -0.017 121.348 121.223 0.237 0.000 2.323 141 L HA 0.771 5.086 4.340 -0.042 0.000 0.265 141 L C -0.642 176.254 176.870 0.043 0.000 1.012 141 L CA -1.197 53.793 54.840 0.250 0.000 0.820 141 L CB 2.469 44.581 42.059 0.088 0.000 1.334 141 L HN 0.033 nan 8.230 nan 0.000 0.427 142 A N 1.829 124.610 122.820 -0.067 0.000 2.410 142 A HA 0.692 4.987 4.320 -0.042 0.000 0.289 142 A C -1.028 176.436 177.584 -0.199 0.000 1.200 142 A CA -0.410 51.385 52.037 -0.404 0.000 0.751 142 A CB 1.213 19.702 19.000 -0.851 0.000 1.161 142 A HN 0.338 nan 8.150 nan 0.000 0.459 143 V N 3.394 123.032 119.914 -0.460 0.000 2.398 143 V HA 0.358 4.453 4.120 -0.042 0.000 0.286 143 V C -0.351 175.603 176.094 -0.233 0.000 1.026 143 V CA -0.569 61.474 62.300 -0.428 0.000 0.868 143 V CB 1.370 32.578 31.823 -1.024 0.000 0.982 143 V HN 0.789 nan 8.190 nan 0.000 0.443 144 L N 5.417 126.657 121.223 0.028 0.000 2.260 144 L HA 0.749 5.064 4.340 -0.042 0.000 0.289 144 L C 0.592 177.562 176.870 0.167 0.000 1.057 144 L CA 0.354 55.239 54.840 0.075 0.000 0.811 144 L CB 0.649 42.782 42.059 0.124 0.000 1.184 144 L HN 0.703 nan 8.230 nan 0.000 0.429 145 G N 6.157 115.089 108.800 0.219 0.000 2.356 145 G HA2 0.646 4.581 3.960 -0.042 0.000 0.322 145 G HA3 0.646 4.581 3.960 -0.042 0.000 0.322 145 G C -0.953 173.917 174.900 -0.049 0.000 1.125 145 G CA -0.417 44.831 45.100 0.245 0.000 0.885 145 G HN 0.592 nan 8.290 nan 0.000 0.467 146 I N 1.583 122.085 120.570 -0.112 0.000 2.512 146 I HA 0.267 4.412 4.170 -0.042 0.000 0.287 146 I C -0.849 175.140 176.117 -0.214 0.000 1.069 146 I CA -0.609 60.583 61.300 -0.181 0.000 1.056 146 I CB 1.971 39.944 38.000 -0.045 0.000 1.229 146 I HN 0.258 nan 8.210 nan 0.000 0.429 147 F N 6.047 125.946 119.950 -0.085 0.000 2.471 147 F HA 0.315 4.814 4.527 -0.047 0.000 0.353 147 F C -0.008 175.736 175.800 -0.094 0.000 1.113 147 F CA -0.242 57.621 58.000 -0.229 0.000 1.262 147 F CB 0.422 38.831 39.000 -0.985 0.000 1.146 147 F HN 0.143 nan 8.300 nan 0.000 0.578 148 L N 3.675 125.049 121.223 0.252 0.000 2.322 148 L HA 0.439 4.754 4.340 -0.042 0.000 0.281 148 L C -0.133 176.903 176.870 0.277 0.000 1.014 148 L CA -0.785 54.193 54.840 0.229 0.000 0.815 148 L CB 1.495 43.690 42.059 0.227 0.000 1.247 148 L HN 0.598 nan 8.230 nan 0.000 0.421 149 K N 1.746 122.285 120.400 0.232 0.000 2.295 149 K HA 0.834 5.128 4.320 -0.042 0.000 0.239 149 K C -1.151 175.509 176.600 0.099 0.000 0.991 149 K CA -0.939 55.475 56.287 0.211 0.000 0.845 149 K CB 1.861 34.503 32.500 0.237 0.000 1.197 149 K HN 0.156 nan 8.250 nan 0.000 0.441 150 V N 1.065 121.014 119.914 0.059 0.000 2.432 150 V HA 0.536 4.631 4.120 -0.042 0.000 0.275 150 V C 0.502 176.604 176.094 0.014 0.000 1.043 150 V CA 0.552 62.861 62.300 0.015 0.000 0.925 150 V CB 0.335 32.157 31.823 -0.001 0.000 0.985 150 V HN 1.124 nan 8.190 nan 0.000 0.466 151 G N 3.610 112.412 108.800 0.004 0.000 2.667 151 G HA2 0.212 4.147 3.960 -0.042 0.000 0.081 151 G HA3 0.212 4.147 3.960 -0.042 0.000 0.081 151 G C -0.146 174.753 174.900 -0.001 0.000 1.105 151 G CA 0.215 45.318 45.100 0.006 0.000 1.326 151 G HN 0.779 nan 8.290 nan 0.000 0.603 152 S N 0.707 116.411 115.700 0.006 0.000 2.592 152 S HA 0.662 5.107 4.470 -0.042 0.000 0.271 152 S C 0.571 175.171 174.600 -0.000 0.000 1.326 152 S CA 0.328 58.529 58.200 0.003 0.000 1.024 152 S CB 1.430 64.636 63.200 0.009 0.000 0.921 152 S HN 1.747 nan 8.310 nan 0.000 0.527 153 A N 1.078 123.896 122.820 -0.004 0.000 2.425 153 A HA 0.447 4.742 4.320 -0.042 0.000 0.242 153 A C 0.306 177.898 177.584 0.013 0.000 1.077 153 A CA -0.381 51.652 52.037 -0.007 0.000 0.781 153 A CB -0.055 18.941 19.000 -0.008 0.000 1.020 153 A HN 0.710 nan 8.150 nan 0.000 0.494 154 K N 2.618 123.031 120.400 0.021 0.000 2.268 154 K HA 0.415 4.710 4.320 -0.042 0.000 0.276 154 K C -2.169 174.472 176.600 0.069 0.000 1.080 154 K CA -2.318 54.001 56.287 0.053 0.000 0.910 154 K CB 0.946 33.493 32.500 0.079 0.000 1.163 154 K HN 0.285 nan 8.250 nan 0.000 0.465 155 P HA -0.097 nan 4.420 nan 0.000 0.216 155 P C 0.908 178.269 177.300 0.102 0.000 1.150 155 P CA 1.110 64.248 63.100 0.065 0.000 0.837 155 P CB 0.217 31.943 31.700 0.043 0.000 0.786 156 G N -0.684 108.183 108.800 0.111 0.000 2.625 156 G HA2 -0.162 3.773 3.960 -0.042 0.000 0.214 156 G HA3 -0.162 3.773 3.960 -0.042 0.000 0.214 156 G C 1.264 176.369 174.900 0.342 0.000 1.132 156 G CA 0.161 45.348 45.100 0.146 0.000 0.782 156 G HN 0.258 nan 8.290 nan 0.000 0.538 157 L N -0.518 120.884 121.223 0.298 0.000 2.477 157 L HA 0.335 4.650 4.340 -0.042 0.000 0.220 157 L C 2.435 179.478 176.870 0.288 0.000 1.106 157 L CA 0.876 55.931 54.840 0.358 0.000 0.851 157 L CB 0.127 42.332 42.059 0.244 0.000 0.994 157 L HN 0.141 nan 8.230 nan 0.000 0.462 158 Q N 0.452 120.381 119.800 0.215 0.000 2.135 158 Q HA -0.272 4.043 4.340 -0.042 0.000 0.204 158 Q C 2.221 178.337 176.000 0.194 0.000 0.981 158 Q CA 1.985 57.877 55.803 0.150 0.000 0.856 158 Q CB -0.180 28.620 28.738 0.103 0.000 0.902 158 Q HN 0.517 nan 8.270 nan 0.000 0.425 159 K N -1.200 119.387 120.400 0.311 0.000 2.147 159 K HA -0.092 4.203 4.320 -0.042 0.000 0.205 159 K C 1.745 178.592 176.600 0.413 0.000 1.049 159 K CA 1.158 57.665 56.287 0.367 0.000 0.936 159 K CB 0.060 32.859 32.500 0.498 0.000 0.722 159 K HN 0.107 nan 8.250 nan 0.000 0.446 160 V N 0.155 120.278 119.914 0.348 0.000 2.283 160 V HA -0.197 3.897 4.120 -0.042 0.000 0.243 160 V C 2.161 178.202 176.094 -0.088 0.000 1.039 160 V CA 1.359 63.693 62.300 0.057 0.000 1.016 160 V CB -0.035 31.827 31.823 0.065 0.000 0.650 160 V HN 0.131 nan 8.190 nan 0.000 0.449 161 V N 0.287 120.203 119.914 0.002 0.000 2.469 161 V HA -0.251 3.844 4.120 -0.042 0.000 0.251 161 V C 1.982 178.033 176.094 -0.071 0.000 1.064 161 V CA 2.075 64.341 62.300 -0.058 0.000 1.066 161 V CB -0.622 31.189 31.823 -0.019 0.000 0.667 161 V HN 0.595 nan 8.190 nan 0.000 0.461 162 D N -0.112 120.285 120.400 -0.006 0.000 2.363 162 D HA -0.026 4.589 4.640 -0.042 0.000 0.226 162 D C 1.451 177.738 176.300 -0.021 0.000 1.020 162 D CA 1.128 55.127 54.000 -0.002 0.000 0.892 162 D CB 0.389 41.214 40.800 0.041 0.000 0.900 162 D HN 0.583 nan 8.370 nan 0.000 0.531 163 V N -2.494 117.379 119.914 -0.069 0.000 3.276 163 V HA 0.230 4.325 4.120 -0.042 0.000 0.319 163 V C 1.632 177.606 176.094 -0.201 0.000 1.427 163 V CA -0.136 62.106 62.300 -0.096 0.000 1.102 163 V CB -0.437 31.362 31.823 -0.039 0.000 1.020 163 V HN -0.032 nan 8.190 nan 0.000 0.456 164 L N -0.360 120.715 121.223 -0.246 0.000 2.313 164 L HA 0.047 4.362 4.340 -0.042 0.000 0.214 164 L C 2.105 178.858 176.870 -0.195 0.000 1.119 164 L CA 1.279 55.931 54.840 -0.313 0.000 0.809 164 L CB -0.436 41.387 42.059 -0.395 0.000 0.933 164 L HN 0.303 nan 8.230 nan 0.000 0.449 165 D N -0.235 120.085 120.400 -0.133 0.000 2.263 165 D HA -0.152 4.463 4.640 -0.042 0.000 0.208 165 D C 2.286 178.538 176.300 -0.081 0.000 0.971 165 D CA 1.412 55.358 54.000 -0.090 0.000 0.867 165 D CB 0.102 40.864 40.800 -0.063 0.000 0.929 165 D HN 0.288 nan 8.370 nan 0.000 0.492 166 S N -0.199 115.445 115.700 -0.092 0.000 2.562 166 S HA -0.025 4.420 4.470 -0.042 0.000 0.221 166 S C 1.224 175.774 174.600 -0.083 0.000 0.975 166 S CA -0.150 58.005 58.200 -0.074 0.000 0.918 166 S CB -0.410 62.751 63.200 -0.064 0.000 0.772 166 S HN 0.415 nan 8.310 nan 0.000 0.531 167 I N -2.257 118.247 120.570 -0.111 0.000 2.979 167 I HA 0.551 4.696 4.170 -0.042 0.000 0.337 167 I C 0.856 176.920 176.117 -0.089 0.000 1.453 167 I CA -0.814 60.426 61.300 -0.101 0.000 0.891 167 I CB 0.595 38.517 38.000 -0.130 0.000 1.887 167 I HN -0.083 nan 8.210 nan 0.000 0.546 168 K N 1.746 122.102 120.400 -0.073 0.000 2.063 168 K HA -0.057 4.238 4.320 -0.042 0.000 0.208 168 K C 0.841 177.415 176.600 -0.044 0.000 1.048 168 K CA 2.074 58.325 56.287 -0.060 0.000 0.928 168 K CB 0.054 32.526 32.500 -0.047 0.000 0.713 168 K HN 0.739 nan 8.250 nan 0.000 0.442 169 T N -1.938 112.594 114.554 -0.036 0.000 2.932 169 T HA 0.263 4.588 4.350 -0.042 0.000 0.289 169 T C -0.774 173.910 174.700 -0.027 0.000 1.039 169 T CA -1.141 60.943 62.100 -0.027 0.000 1.024 169 T CB 1.635 70.491 68.868 -0.020 0.000 1.090 169 T HN 0.131 nan 8.240 nan 0.000 0.496 170 K N 0.293 120.677 120.400 -0.026 0.000 2.504 170 K HA 0.260 4.555 4.320 -0.042 0.000 0.278 170 K C 1.428 178.011 176.600 -0.029 0.000 1.025 170 K CA 1.548 57.814 56.287 -0.035 0.000 1.093 170 K CB -0.775 31.692 32.500 -0.056 0.000 0.873 170 K HN 1.160 nan 8.250 nan 0.000 0.483 171 G N 3.108 111.893 108.800 -0.025 0.000 2.254 171 G HA2 -0.260 3.675 3.960 -0.042 0.000 0.225 171 G HA3 -0.260 3.675 3.960 -0.042 0.000 0.225 171 G C -0.297 174.590 174.900 -0.021 0.000 1.003 171 G CA 0.143 45.231 45.100 -0.020 0.000 0.622 171 G HN 0.602 nan 8.290 nan 0.000 0.507 172 K N 0.997 121.381 120.400 -0.027 0.000 2.202 172 K HA 0.657 4.952 4.320 -0.042 0.000 0.264 172 K C 0.002 176.578 176.600 -0.039 0.000 1.010 172 K CA 0.365 56.632 56.287 -0.033 0.000 0.940 172 K CB 1.135 33.611 32.500 -0.040 0.000 0.983 172 K HN 0.213 nan 8.250 nan 0.000 0.475 173 S N -0.214 115.462 115.700 -0.040 0.000 2.638 173 S HA 0.829 5.274 4.470 -0.042 0.000 0.274 173 S C -1.668 172.907 174.600 -0.043 0.000 1.157 173 S CA -0.935 57.237 58.200 -0.047 0.000 0.826 173 S CB 2.079 65.259 63.200 -0.034 0.000 1.139 173 S HN 0.707 nan 8.310 nan 0.000 0.474 174 A N 1.556 124.350 122.820 -0.042 0.000 2.577 174 A HA 0.581 4.876 4.320 -0.042 0.000 0.297 174 A C -1.615 175.982 177.584 0.022 0.000 1.060 174 A CA -0.948 51.080 52.037 -0.016 0.000 0.697 174 A CB 0.678 19.661 19.000 -0.027 0.000 1.281 174 A HN 0.867 nan 8.150 nan 0.000 0.402 175 D N 0.120 120.546 120.400 0.043 0.000 2.571 175 D HA 0.174 4.789 4.640 -0.042 0.000 0.231 175 D C -0.719 175.684 176.300 0.173 0.000 1.133 175 D CA 0.783 54.824 54.000 0.068 0.000 0.862 175 D CB 0.471 41.295 40.800 0.040 0.000 1.179 175 D HN 0.477 nan 8.370 nan 0.000 0.474 176 F N 1.632 121.542 119.950 -0.067 0.000 3.228 176 F HA 0.186 4.686 4.527 -0.045 0.000 0.390 176 F C -0.733 175.032 175.800 -0.058 0.000 1.235 176 F CA -0.418 57.542 58.000 -0.066 0.000 1.236 176 F CB 0.950 39.881 39.000 -0.115 0.000 1.855 176 F HN 0.456 nan 8.300 nan 0.000 0.647 177 T N 0.062 114.468 114.554 -0.247 0.000 2.940 177 T HA 0.380 4.705 4.350 -0.042 0.000 0.288 177 T C 0.334 174.899 174.700 -0.224 0.000 1.033 177 T CA -0.624 61.363 62.100 -0.188 0.000 1.033 177 T CB 1.740 70.556 68.868 -0.086 0.000 1.079 177 T HN 0.477 nan 8.240 nan 0.000 0.496 178 N N -0.847 117.784 118.700 -0.115 0.000 2.753 178 N HA -0.178 4.537 4.740 -0.042 0.000 0.251 178 N C -0.559 174.903 175.510 -0.079 0.000 1.097 178 N CA 0.493 53.499 53.050 -0.074 0.000 0.786 178 N CB -1.461 36.982 38.487 -0.073 0.000 1.137 178 N HN 0.758 nan 8.380 nan 0.000 0.566 179 F N 2.225 122.044 119.950 -0.217 0.000 2.443 179 F HA 0.265 4.763 4.527 -0.048 0.000 0.353 179 F C 0.557 176.444 175.800 0.144 0.000 1.101 179 F CA -0.402 57.541 58.000 -0.095 0.000 1.226 179 F CB 0.687 39.628 39.000 -0.099 0.000 1.140 179 F HN -0.106 nan 8.300 nan 0.000 0.557 180 D N 8.109 127.958 120.400 -0.918 0.000 2.414 180 D HA 0.304 4.919 4.640 -0.042 0.000 0.232 180 D C -1.919 174.065 176.300 -0.526 0.000 1.070 180 D CA -2.543 51.186 54.000 -0.452 0.000 0.839 180 D CB 1.774 42.393 40.800 -0.302 0.000 1.079 180 D HN 0.254 nan 8.370 nan 0.000 0.521 181 P HA -0.035 nan 4.420 nan 0.000 0.229 181 P C 1.036 178.368 177.300 0.053 0.000 1.160 181 P CA 0.383 63.504 63.100 0.036 0.000 0.777 181 P CB 0.454 32.021 31.700 -0.221 0.000 0.814 182 R N -0.115 120.437 120.500 0.088 0.000 2.193 182 R HA -0.015 4.300 4.340 -0.042 0.000 0.229 182 R C 2.421 178.743 176.300 0.038 0.000 1.110 182 R CA 1.282 57.453 56.100 0.118 0.000 0.988 182 R CB -1.039 29.308 30.300 0.078 0.000 0.871 182 R HN 0.234 nan 8.270 nan 0.000 0.458 183 G N 0.116 108.900 108.800 -0.027 0.000 2.776 183 G HA2 -0.090 3.845 3.960 -0.042 0.000 0.209 183 G HA3 -0.090 3.845 3.960 -0.042 0.000 0.209 183 G C 1.099 176.036 174.900 0.062 0.000 1.145 183 G CA 0.128 45.222 45.100 -0.010 0.000 0.791 183 G HN 0.185 nan 8.290 nan 0.000 0.530 184 L N -0.103 121.167 121.223 0.077 0.000 2.693 184 L HA 0.400 4.715 4.340 -0.042 0.000 0.235 184 L C 0.407 177.316 176.870 0.065 0.000 1.127 184 L CA -0.172 54.726 54.840 0.097 0.000 0.914 184 L CB 0.199 42.289 42.059 0.051 0.000 1.193 184 L HN 0.056 nan 8.230 nan 0.000 0.502 185 L N 1.054 122.310 121.223 0.054 0.000 2.379 185 L HA 0.415 4.730 4.340 -0.042 0.000 0.269 185 L C -1.925 174.961 176.870 0.027 0.000 1.084 185 L CA -1.821 53.041 54.840 0.036 0.000 0.802 185 L CB 0.659 42.735 42.059 0.028 0.000 1.175 185 L HN -0.164 nan 8.230 nan 0.000 0.448 186 P HA 0.188 nan 4.420 nan 0.000 0.293 186 P C -0.117 177.178 177.300 -0.008 0.000 1.304 186 P CA -0.443 62.662 63.100 0.008 0.000 0.767 186 P CB 1.063 32.765 31.700 0.004 0.000 1.247 187 E N -0.602 119.589 120.200 -0.015 0.000 2.028 187 E HA -0.045 4.280 4.350 -0.042 0.000 0.190 187 E C 0.973 177.550 176.600 -0.038 0.000 0.984 187 E CA 0.911 57.297 56.400 -0.024 0.000 0.800 187 E CB -0.332 29.353 29.700 -0.024 0.000 0.758 187 E HN 0.335 nan 8.360 nan 0.000 0.448 188 S N -0.072 115.596 115.700 -0.055 0.000 2.592 188 S HA 0.165 4.610 4.470 -0.042 0.000 0.271 188 S C 0.513 175.076 174.600 -0.062 0.000 1.326 188 S CA -0.435 57.720 58.200 -0.075 0.000 1.024 188 S CB 0.559 63.682 63.200 -0.128 0.000 0.921 188 S HN 0.172 nan 8.310 nan 0.000 0.527 189 L N 2.439 123.636 121.223 -0.043 0.000 2.818 189 L HA 0.288 4.603 4.340 -0.042 0.000 0.243 189 L C -0.213 176.703 176.870 0.076 0.000 1.185 189 L CA -0.286 54.558 54.840 0.007 0.000 0.988 189 L CB 0.002 42.070 42.059 0.015 0.000 1.292 189 L HN 0.546 nan 8.230 nan 0.000 0.519 190 D N 1.461 121.816 120.400 -0.075 0.000 2.493 190 D HA 0.128 4.743 4.640 -0.042 0.000 0.240 190 D C -0.460 175.767 176.300 -0.123 0.000 1.142 190 D CA 0.910 54.791 54.000 -0.199 0.000 0.872 190 D CB 0.436 40.851 40.800 -0.640 0.000 1.173 190 D HN 0.151 nan 8.370 nan 0.000 0.467 191 Y N -0.708 119.564 120.300 -0.046 0.000 2.625 191 Y HA 0.634 5.158 4.550 -0.043 0.000 0.338 191 Y C -1.378 174.527 175.900 0.009 0.000 1.123 191 Y CA -1.475 56.590 58.100 -0.058 0.000 1.046 191 Y CB 1.024 39.493 38.460 0.015 0.000 1.299 191 Y HN 0.210 nan 8.280 nan 0.000 0.464 192 W N 0.890 122.467 121.300 0.462 0.000 2.639 192 W HA 0.640 5.273 4.660 -0.045 0.000 0.347 192 W C -0.720 176.066 176.519 0.445 0.000 1.067 192 W CA -0.760 56.783 57.345 0.330 0.000 1.218 192 W CB 2.307 31.925 29.460 0.264 0.000 1.393 192 W HN 0.722 nan 8.180 nan 0.000 0.557 193 T N 2.356 117.279 114.554 0.615 0.000 2.933 193 T HA 0.670 4.995 4.350 -0.042 0.000 0.305 193 T C -1.666 173.322 174.700 0.481 0.000 1.092 193 T CA -0.257 62.141 62.100 0.496 0.000 1.008 193 T CB 1.358 70.461 68.868 0.392 0.000 1.102 193 T HN 0.348 nan 8.240 nan 0.000 0.469 194 Y N 1.661 122.106 120.300 0.242 0.000 2.624 194 Y HA 0.741 5.265 4.550 -0.043 0.000 0.334 194 Y C -3.216 172.820 175.900 0.226 0.000 1.155 194 Y CA -2.534 55.685 58.100 0.198 0.000 1.046 194 Y CB 0.807 39.371 38.460 0.174 0.000 1.316 194 Y HN 0.380 nan 8.280 nan 0.000 0.457 195 P HA 0.415 nan 4.420 nan 0.000 0.282 195 P C -0.355 176.968 177.300 0.038 0.000 1.274 195 P CA 0.497 63.606 63.100 0.015 0.000 0.770 195 P CB 1.532 33.289 31.700 0.095 0.000 0.867 196 G N 1.757 110.576 108.800 0.031 0.000 3.195 196 G HA2 0.701 4.636 3.960 -0.042 0.000 0.217 196 G HA3 0.701 4.636 3.960 -0.042 0.000 0.217 196 G C -0.828 174.213 174.900 0.235 0.000 1.166 196 G CA -0.344 44.899 45.100 0.239 0.000 0.812 196 G HN 0.617 nan 8.290 nan 0.000 0.617 197 S N -1.749 114.180 115.700 0.381 0.000 2.776 197 S HA 0.659 5.104 4.470 -0.042 0.000 0.292 197 S C -0.951 173.858 174.600 0.348 0.000 1.187 197 S CA -0.774 57.569 58.200 0.239 0.000 0.834 197 S CB 0.765 64.061 63.200 0.159 0.000 1.199 197 S HN 0.596 nan 8.310 nan 0.000 0.514 198 L N 2.110 123.435 121.223 0.171 0.000 2.367 198 L HA 0.364 4.678 4.340 -0.042 0.000 0.275 198 L C -1.366 175.608 176.870 0.175 0.000 1.129 198 L CA -1.748 53.193 54.840 0.168 0.000 0.839 198 L CB 0.770 42.838 42.059 0.015 0.000 1.133 198 L HN 0.631 nan 8.230 nan 0.000 0.453 199 P HA 0.009 nan 4.420 nan 0.000 0.249 199 P C 0.030 177.419 177.300 0.149 0.000 1.229 199 P CA 0.340 63.589 63.100 0.248 0.000 0.788 199 P CB 0.177 32.066 31.700 0.314 0.000 1.072 200 T N -3.750 110.725 114.554 -0.130 0.000 2.893 200 T HA 0.536 4.861 4.350 -0.042 0.000 0.291 200 T C -3.216 170.805 174.700 -1.131 0.000 1.028 200 T CA -3.042 58.611 62.100 -0.745 0.000 0.995 200 T CB 1.363 69.935 68.868 -0.494 0.000 1.051 200 T HN -0.301 nan 8.240 nan 0.000 0.470 201 P HA 0.078 nan 4.420 nan 0.000 0.263 201 P C -1.570 174.921 177.300 -1.347 0.000 1.175 201 P CA -0.890 60.970 63.100 -2.066 0.000 0.761 201 P CB 0.099 29.974 31.700 -3.041 0.000 0.794 202 P HA 0.040 nan 4.420 nan 0.000 0.249 202 P C 0.237 177.221 177.300 -0.528 0.000 1.241 202 P CA 0.276 62.832 63.100 -0.907 0.000 0.781 202 P CB -0.091 31.468 31.700 -0.235 0.000 1.088 203 L N -3.011 117.927 121.223 -0.475 0.000 4.137 203 L HA -0.218 4.097 4.340 -0.042 0.000 0.421 203 L C 0.480 177.304 176.870 -0.076 0.000 1.162 203 L CA 0.096 54.808 54.840 -0.213 0.000 0.978 203 L CB -2.466 39.503 42.059 -0.150 0.000 1.957 203 L HN 0.076 nan 8.230 nan 0.000 0.978 204 L N 0.991 122.163 121.223 -0.085 0.000 2.559 204 L HA -0.046 4.269 4.340 -0.042 0.000 0.282 204 L C 1.274 178.138 176.870 -0.010 0.000 1.232 204 L CA 0.602 55.417 54.840 -0.043 0.000 0.885 204 L CB 0.096 42.111 42.059 -0.073 0.000 1.131 204 L HN 0.155 nan 8.230 nan 0.000 0.498 205 E N 1.961 122.165 120.200 0.007 0.000 1.979 205 E HA 0.052 4.377 4.350 -0.042 0.000 0.285 205 E C 0.069 176.675 176.600 0.010 0.000 1.188 205 E CA -0.059 56.361 56.400 0.034 0.000 1.214 205 E CB 0.162 29.891 29.700 0.049 0.000 1.210 205 E HN 0.627 nan 8.360 nan 0.000 0.477 206 S N -0.661 115.031 115.700 -0.012 0.000 3.021 206 S HA 0.212 4.657 4.470 -0.042 0.000 0.252 206 S C -0.065 174.507 174.600 -0.047 0.000 0.996 206 S CA -0.514 57.666 58.200 -0.034 0.000 1.084 206 S CB 0.463 63.615 63.200 -0.079 0.000 1.021 206 S HN 0.047 nan 8.310 nan 0.000 0.566 207 V N 1.866 121.732 119.914 -0.080 0.000 2.487 207 V HA 0.519 4.614 4.120 -0.042 0.000 0.298 207 V C -0.253 175.674 176.094 -0.278 0.000 1.028 207 V CA -0.368 61.788 62.300 -0.240 0.000 0.860 207 V CB 1.767 33.326 31.823 -0.440 0.000 0.991 207 V HN 0.417 nan 8.190 nan 0.000 0.427 208 T N 4.607 118.973 114.554 -0.314 0.000 2.738 208 T HA 0.325 4.650 4.350 -0.042 0.000 0.298 208 T C -0.554 173.924 174.700 -0.370 0.000 0.962 208 T CA -0.022 61.919 62.100 -0.265 0.000 0.972 208 T CB 0.139 68.862 68.868 -0.242 0.000 0.928 208 T HN 0.551 nan 8.240 nan 0.000 0.474 209 W N 3.644 124.736 121.300 -0.348 0.000 2.315 209 W HA 0.577 5.210 4.660 -0.044 0.000 0.316 209 W C 0.066 176.493 176.519 -0.155 0.000 1.211 209 W CA -0.762 56.404 57.345 -0.299 0.000 1.201 209 W CB 0.662 29.828 29.460 -0.489 0.000 1.184 209 W HN 0.428 nan 8.180 nan 0.000 0.544 210 I N 4.777 125.435 120.570 0.147 0.000 2.493 210 I HA 0.179 4.324 4.170 -0.042 0.000 0.279 210 I C -0.914 175.299 176.117 0.160 0.000 1.045 210 I CA -0.860 60.480 61.300 0.067 0.000 1.106 210 I CB 0.802 38.657 38.000 -0.241 0.000 1.216 210 I HN -0.075 nan 8.210 nan 0.000 0.459 211 V N 6.615 126.698 119.914 0.282 0.000 2.370 211 V HA 0.393 4.488 4.120 -0.042 0.000 0.283 211 V C 0.396 176.656 176.094 0.277 0.000 1.023 211 V CA -0.601 61.818 62.300 0.199 0.000 0.857 211 V CB 1.675 33.572 31.823 0.122 0.000 0.985 211 V HN 0.488 nan 8.190 nan 0.000 0.443 212 L N 4.054 125.339 121.223 0.104 0.000 2.397 212 L HA 0.319 4.634 4.340 -0.042 0.000 0.271 212 L C 1.659 178.551 176.870 0.036 0.000 1.148 212 L CA -0.131 54.739 54.840 0.050 0.000 0.825 212 L CB 0.632 42.692 42.059 0.000 0.000 1.117 212 L HN 0.709 nan 8.230 nan 0.000 0.456 213 K N 1.840 122.095 120.400 -0.242 0.000 2.103 213 K HA -0.079 4.216 4.320 -0.042 0.000 0.204 213 K C 0.620 177.202 176.600 -0.030 0.000 1.052 213 K CA 0.914 57.004 56.287 -0.329 0.000 0.945 213 K CB 0.275 32.261 32.500 -0.858 0.000 0.722 213 K HN 0.601 nan 8.250 nan 0.000 0.443 214 E N 2.370 122.529 120.200 -0.069 0.000 2.130 214 E HA 0.155 4.480 4.350 -0.042 0.000 0.284 214 E C -2.392 174.239 176.600 0.051 0.000 1.018 214 E CA -2.601 53.796 56.400 -0.004 0.000 0.817 214 E CB 1.050 30.721 29.700 -0.049 0.000 1.078 214 E HN 0.106 nan 8.360 nan 0.000 0.396 215 P HA 0.124 nan 4.420 nan 0.000 0.274 215 P C -0.188 177.162 177.300 0.083 0.000 1.246 215 P CA -0.168 62.984 63.100 0.086 0.000 0.795 215 P CB 0.799 32.566 31.700 0.111 0.000 1.006 216 I N -2.358 118.267 120.570 0.091 0.000 2.676 216 I HA 0.529 4.674 4.170 -0.042 0.000 0.309 216 I C -0.122 176.055 176.117 0.099 0.000 0.990 216 I CA -0.840 60.511 61.300 0.086 0.000 1.168 216 I CB 1.557 39.613 38.000 0.092 0.000 1.343 216 I HN 0.069 nan 8.210 nan 0.000 0.482 217 S N 2.831 118.577 115.700 0.076 0.000 2.525 217 S HA 0.722 5.167 4.470 -0.042 0.000 0.290 217 S C -0.266 174.358 174.600 0.040 0.000 1.152 217 S CA -0.642 57.595 58.200 0.061 0.000 1.072 217 S CB 1.730 64.957 63.200 0.046 0.000 1.027 217 S HN 0.640 nan 8.310 nan 0.000 0.500 218 V N 0.190 120.111 119.914 0.012 0.000 3.078 218 V HA 0.869 4.964 4.120 -0.042 0.000 0.311 218 V C -0.138 175.918 176.094 -0.063 0.000 1.138 218 V CA -1.194 61.084 62.300 -0.037 0.000 1.007 218 V CB 1.614 33.381 31.823 -0.093 0.000 1.045 218 V HN 0.843 nan 8.190 nan 0.000 0.432 219 S N 0.846 116.495 115.700 -0.086 0.000 2.610 219 S HA 0.349 4.794 4.470 -0.042 0.000 0.273 219 S C 1.409 175.939 174.600 -0.116 0.000 1.274 219 S CA 0.129 58.282 58.200 -0.079 0.000 1.023 219 S CB 1.265 64.426 63.200 -0.065 0.000 0.962 219 S HN 2.010 nan 8.310 nan 0.000 0.523 220 S N 0.402 116.052 115.700 -0.084 0.000 2.402 220 S HA -0.274 4.171 4.470 -0.042 0.000 0.233 220 S C 1.517 176.050 174.600 -0.112 0.000 1.030 220 S CA 1.508 59.655 58.200 -0.088 0.000 1.003 220 S CB -0.792 62.378 63.200 -0.051 0.000 0.813 220 S HN 0.882 nan 8.310 nan 0.000 0.477 221 E N 1.038 121.177 120.200 -0.102 0.000 2.152 221 E HA -0.140 4.185 4.350 -0.042 0.000 0.192 221 E C 2.316 178.820 176.600 -0.160 0.000 0.983 221 E CA 0.945 57.282 56.400 -0.104 0.000 0.818 221 E CB -0.139 29.518 29.700 -0.072 0.000 0.758 221 E HN 0.758 nan 8.360 nan 0.000 0.467 222 Q N -0.088 119.585 119.800 -0.211 0.000 2.083 222 Q HA -0.105 4.210 4.340 -0.042 0.000 0.198 222 Q C 2.377 178.033 176.000 -0.574 0.000 0.969 222 Q CA 1.407 57.022 55.803 -0.313 0.000 0.838 222 Q CB -0.072 28.491 28.738 -0.292 0.000 0.900 222 Q HN 0.254 nan 8.270 nan 0.000 0.436 223 V N 0.903 120.453 119.914 -0.606 0.000 2.626 223 V HA -0.173 3.922 4.120 -0.042 0.000 0.252 223 V C 1.941 177.785 176.094 -0.416 0.000 1.067 223 V CA 1.256 63.090 62.300 -0.776 0.000 1.081 223 V CB -0.219 31.336 31.823 -0.446 0.000 0.686 223 V HN 0.374 nan 8.190 nan 0.000 0.468 224 L N 0.475 121.553 121.223 -0.242 0.000 2.141 224 L HA -0.033 4.282 4.340 -0.042 0.000 0.209 224 L C 2.433 179.245 176.870 -0.097 0.000 1.094 224 L CA 1.848 56.619 54.840 -0.115 0.000 0.763 224 L CB -0.849 41.162 42.059 -0.079 0.000 0.908 224 L HN 0.198 nan 8.230 nan 0.000 0.437 225 K N -0.553 119.767 120.400 -0.134 0.000 2.057 225 K HA -0.127 4.168 4.320 -0.042 0.000 0.207 225 K C 2.094 178.682 176.600 -0.021 0.000 1.049 225 K CA 1.225 57.467 56.287 -0.076 0.000 0.931 225 K CB -0.757 31.693 32.500 -0.084 0.000 0.714 225 K HN 0.241 nan 8.250 nan 0.000 0.440 226 F N 1.834 121.533 119.950 -0.419 0.000 2.043 226 F HA -0.207 4.318 4.527 -0.004 0.000 0.297 226 F C 2.397 178.027 175.800 -0.283 0.000 1.118 226 F CA 1.338 58.941 58.000 -0.662 0.000 1.202 226 F CB -1.039 37.163 39.000 -1.330 0.000 0.965 226 F HN -0.009 nan 8.300 nan 0.000 0.482 227 R N 0.390 120.943 120.500 0.089 0.000 2.249 227 R HA -0.127 4.188 4.340 -0.042 0.000 0.230 227 R C 1.694 178.079 176.300 0.143 0.000 1.121 227 R CA 0.792 57.039 56.100 0.245 0.000 0.997 227 R CB -0.246 30.167 30.300 0.188 0.000 0.867 227 R HN 0.125 nan 8.270 nan 0.000 0.465 228 K N 0.075 120.512 120.400 0.062 0.000 2.426 228 K HA 0.103 4.398 4.320 -0.042 0.000 0.193 228 K C 0.490 177.094 176.600 0.006 0.000 1.028 228 K CA 0.200 56.501 56.287 0.023 0.000 1.047 228 K CB 0.094 32.589 32.500 -0.007 0.000 0.821 228 K HN 0.208 nan 8.250 nan 0.000 0.513 229 L N 1.901 123.137 121.223 0.022 0.000 2.476 229 L HA 0.016 4.331 4.340 -0.042 0.000 0.264 229 L C 0.221 177.062 176.870 -0.047 0.000 1.224 229 L CA -0.012 54.826 54.840 -0.004 0.000 0.821 229 L CB 0.134 42.236 42.059 0.071 0.000 1.101 229 L HN 0.034 nan 8.230 nan 0.000 0.488 230 N N -0.267 118.387 118.700 -0.077 0.000 2.272 230 N HA 0.285 5.000 4.740 -0.042 0.000 0.305 230 N C 0.114 175.550 175.510 -0.123 0.000 1.103 230 N CA -0.600 52.391 53.050 -0.099 0.000 0.791 230 N CB 1.487 39.959 38.487 -0.026 0.000 1.356 230 N HN 0.317 nan 8.380 nan 0.000 0.486 231 F N 0.042 119.979 119.950 -0.022 0.000 2.456 231 F HA 0.045 4.549 4.527 -0.038 0.000 0.298 231 F C 1.504 177.235 175.800 -0.115 0.000 1.104 231 F CA 0.223 58.169 58.000 -0.090 0.000 1.435 231 F CB -0.082 38.865 39.000 -0.089 0.000 1.078 231 F HN 0.454 nan 8.300 nan 0.000 0.546 232 N N 0.148 118.909 118.700 0.102 0.000 2.447 232 N HA 0.341 5.056 4.740 -0.042 0.000 0.271 232 N C 0.371 175.882 175.510 0.001 0.000 1.226 232 N CA -0.105 52.965 53.050 0.034 0.000 0.980 232 N CB 1.084 39.594 38.487 0.039 0.000 1.206 232 N HN 0.042 nan 8.380 nan 0.000 0.558 233 G N -0.697 108.097 108.800 -0.011 0.000 2.502 233 G HA2 0.200 4.135 3.960 -0.042 0.000 0.305 233 G HA3 0.200 4.135 3.960 -0.042 0.000 0.305 233 G C -0.446 174.448 174.900 -0.010 0.000 1.190 233 G CA -0.599 44.492 45.100 -0.015 0.000 0.933 233 G HN 0.631 nan 8.290 nan 0.000 0.503 234 E N -0.513 119.680 120.200 -0.012 0.000 2.502 234 E HA 0.284 4.609 4.350 -0.042 0.000 0.261 234 E C 1.230 177.826 176.600 -0.007 0.000 0.974 234 E CA 1.216 57.611 56.400 -0.010 0.000 0.936 234 E CB 0.570 30.263 29.700 -0.011 0.000 0.926 234 E HN 0.963 nan 8.360 nan 0.000 0.459 235 G N 3.014 111.812 108.800 -0.004 0.000 2.241 235 G HA2 -0.301 3.634 3.960 -0.042 0.000 0.244 235 G HA3 -0.301 3.634 3.960 -0.042 0.000 0.244 235 G C 0.175 175.074 174.900 -0.001 0.000 0.998 235 G CA 0.211 45.309 45.100 -0.003 0.000 0.621 235 G HN 0.550 nan 8.290 nan 0.000 0.519 236 E N 1.275 121.475 120.200 -0.000 0.000 2.314 236 E HA 0.464 4.789 4.350 -0.042 0.000 0.262 236 E C -2.296 174.309 176.600 0.009 0.000 1.093 236 E CA -1.917 54.484 56.400 0.002 0.000 0.908 236 E CB 0.620 30.320 29.700 -0.000 0.000 1.091 236 E HN 0.097 nan 8.360 nan 0.000 0.425 237 P HA -0.106 nan 4.420 nan 0.000 0.262 237 P C -0.636 176.681 177.300 0.028 0.000 1.182 237 P CA 0.410 63.522 63.100 0.019 0.000 0.761 237 P CB 0.356 32.068 31.700 0.020 0.000 0.795 238 E N 3.265 123.482 120.200 0.029 0.000 2.265 238 E HA -0.028 4.297 4.350 -0.042 0.000 0.272 238 E C -0.479 176.154 176.600 0.054 0.000 1.067 238 E CA 0.217 56.637 56.400 0.034 0.000 0.900 238 E CB 0.233 29.947 29.700 0.024 0.000 1.017 238 E HN 0.399 nan 8.360 nan 0.000 0.431 239 E N 5.548 125.793 120.200 0.075 0.000 2.145 239 E HA 0.223 4.548 4.350 -0.042 0.000 0.262 239 E C -0.620 176.043 176.600 0.106 0.000 0.883 239 E CA -0.626 55.851 56.400 0.129 0.000 0.748 239 E CB 0.763 30.580 29.700 0.196 0.000 1.140 239 E HN 0.494 nan 8.360 nan 0.000 0.417 240 L N 5.009 126.281 121.223 0.081 0.000 2.462 240 L HA 0.149 4.463 4.340 -0.042 0.000 0.272 240 L C 0.857 177.639 176.870 -0.147 0.000 1.166 240 L CA 0.194 55.038 54.840 0.007 0.000 0.880 240 L CB 0.430 42.523 42.059 0.056 0.000 1.142 240 L HN 0.627 nan 8.230 nan 0.000 0.473 241 M N 6.621 125.966 119.600 -0.424 0.000 2.685 241 M HA 0.258 4.713 4.480 -0.042 0.000 0.316 241 M C -0.805 175.267 176.300 -0.380 0.000 1.523 241 M CA -0.140 54.525 55.300 -1.058 0.000 1.472 241 M CB -0.247 31.943 32.600 -0.683 0.000 1.525 241 M HN 0.452 nan 8.290 nan 0.000 0.471 242 V N 1.039 120.801 119.914 -0.255 0.000 2.971 242 V HA 0.546 4.641 4.120 -0.042 0.000 0.309 242 V C -0.517 175.594 176.094 0.029 0.000 1.130 242 V CA -0.984 61.303 62.300 -0.021 0.000 0.964 242 V CB 1.972 33.898 31.823 0.170 0.000 1.029 242 V HN 0.715 nan 8.190 nan 0.000 0.427 243 D N 2.333 122.757 120.400 0.041 0.000 2.716 243 D HA -0.143 4.472 4.640 -0.042 0.000 0.239 243 D C 0.228 176.385 176.300 -0.237 0.000 1.125 243 D CA 1.401 55.470 54.000 0.116 0.000 0.681 243 D CB -0.924 39.926 40.800 0.083 0.000 1.070 243 D HN 1.089 nan 8.370 nan 0.000 0.432 244 N N 0.428 118.894 118.700 -0.389 0.000 2.802 244 N HA 0.095 4.810 4.740 -0.042 0.000 0.288 244 N C -0.114 175.096 175.510 -0.501 0.000 1.268 244 N CA -0.558 51.846 53.050 -1.076 0.000 1.035 244 N CB -0.422 37.568 38.487 -0.828 0.000 1.353 244 N HN 0.434 nan 8.380 nan 0.000 0.522 245 W N -0.541 120.652 121.300 -0.178 0.000 2.761 245 W HA 0.546 5.182 4.660 -0.040 0.000 0.340 245 W C -0.525 176.194 176.519 0.334 0.000 1.072 245 W CA -1.110 56.362 57.345 0.212 0.000 1.215 245 W CB 0.717 30.263 29.460 0.143 0.000 1.420 245 W HN -0.103 nan 8.180 nan 0.000 0.519 246 R N 3.203 123.997 120.500 0.489 0.000 2.368 246 R HA 0.469 4.784 4.340 -0.042 0.000 0.302 246 R C -2.302 174.173 176.300 0.292 0.000 1.002 246 R CA -1.372 54.872 56.100 0.239 0.000 0.929 246 R CB 1.370 31.845 30.300 0.292 0.000 1.073 246 R HN 0.098 nan 8.270 nan 0.000 0.464 247 P HA 0.077 nan 4.420 nan 0.000 0.274 247 P C -1.085 176.281 177.300 0.111 0.000 1.260 247 P CA -0.327 62.940 63.100 0.278 0.000 0.793 247 P CB 0.566 32.359 31.700 0.155 0.000 1.048 248 A N 1.218 124.083 122.820 0.076 0.000 2.498 248 A HA 0.193 4.488 4.320 -0.042 0.000 0.239 248 A C 0.172 177.742 177.584 -0.023 0.000 1.068 248 A CA 0.180 52.209 52.037 -0.014 0.000 0.766 248 A CB -0.392 18.590 19.000 -0.031 0.000 1.003 248 A HN 0.399 nan 8.150 nan 0.000 0.497 249 Q N 0.591 120.366 119.800 -0.042 0.000 2.241 249 Q HA 0.488 4.803 4.340 -0.042 0.000 0.262 249 Q C -2.551 173.431 176.000 -0.031 0.000 1.014 249 Q CA -2.065 53.724 55.803 -0.023 0.000 0.885 249 Q CB 0.351 29.091 28.738 0.004 0.000 1.311 249 Q HN 0.483 nan 8.270 nan 0.000 0.461 250 P HA 0.007 nan 4.420 nan 0.000 0.267 250 P C 0.582 177.873 177.300 -0.014 0.000 1.205 250 P CA -0.194 62.893 63.100 -0.022 0.000 0.765 250 P CB 0.488 32.180 31.700 -0.013 0.000 0.828 251 L N 3.594 124.798 121.223 -0.033 0.000 2.131 251 L HA -0.176 4.139 4.340 -0.042 0.000 0.210 251 L C 1.223 178.099 176.870 0.010 0.000 1.092 251 L CA 1.765 56.587 54.840 -0.030 0.000 0.759 251 L CB -0.674 41.351 42.059 -0.057 0.000 0.903 251 L HN 0.430 nan 8.230 nan 0.000 0.435 252 K N -1.101 119.302 120.400 0.006 0.000 1.979 252 K HA -0.362 3.933 4.320 -0.042 0.000 0.143 252 K C 0.963 177.575 176.600 0.020 0.000 1.185 252 K CA 2.046 58.343 56.287 0.016 0.000 0.336 252 K CB -1.622 30.897 32.500 0.031 0.000 0.680 252 K HN 0.380 nan 8.250 nan 0.000 0.783 253 N N 1.460 120.180 118.700 0.032 0.000 2.270 253 N HA 0.057 4.772 4.740 -0.042 0.000 0.198 253 N C 0.132 175.669 175.510 0.044 0.000 1.117 253 N CA -0.119 52.951 53.050 0.033 0.000 0.845 253 N CB 0.270 38.776 38.487 0.032 0.000 0.980 253 N HN 0.160 nan 8.380 nan 0.000 0.486 254 R N 0.729 121.263 120.500 0.057 0.000 2.637 254 R HA 0.281 4.596 4.340 -0.042 0.000 0.269 254 R C -0.087 176.252 176.300 0.066 0.000 1.089 254 R CA 0.076 56.226 56.100 0.084 0.000 1.177 254 R CB 0.620 31.003 30.300 0.139 0.000 1.091 254 R HN 0.134 nan 8.270 nan 0.000 0.540 255 Q N 0.954 120.809 119.800 0.092 0.000 2.365 255 Q HA 0.445 4.760 4.340 -0.042 0.000 0.269 255 Q C -0.865 175.205 176.000 0.116 0.000 1.061 255 Q CA -0.615 55.232 55.803 0.074 0.000 0.816 255 Q CB 2.602 31.378 28.738 0.063 0.000 1.325 255 Q HN 0.419 nan 8.270 nan 0.000 0.446 256 I N 2.382 122.999 120.570 0.079 0.000 2.354 256 I HA 0.350 4.495 4.170 -0.042 0.000 0.292 256 I C -0.342 175.863 176.117 0.146 0.000 0.989 256 I CA -0.943 60.435 61.300 0.129 0.000 1.188 256 I CB 0.939 38.943 38.000 0.007 0.000 1.342 256 I HN 0.207 nan 8.210 nan 0.000 0.457 257 K N 5.005 125.526 120.400 0.202 0.000 2.159 257 K HA 0.687 4.982 4.320 -0.042 0.000 0.266 257 K C -0.518 176.174 176.600 0.153 0.000 0.975 257 K CA -0.546 55.819 56.287 0.131 0.000 0.865 257 K CB 2.135 34.686 32.500 0.085 0.000 1.087 257 K HN 0.679 nan 8.250 nan 0.000 0.446 258 A N 1.142 123.969 122.820 0.013 0.000 2.306 258 A HA 0.324 4.619 4.320 -0.042 0.000 0.314 258 A C 0.913 178.287 177.584 -0.350 0.000 1.164 258 A CA -0.323 51.555 52.037 -0.264 0.000 0.822 258 A CB 0.453 19.122 19.000 -0.552 0.000 1.130 258 A HN 0.727 nan 8.150 nan 0.000 0.496 259 S N 0.788 116.184 115.700 -0.507 0.000 2.593 259 S HA 0.297 4.742 4.470 -0.042 0.000 0.217 259 S C 0.100 174.720 174.600 0.035 0.000 0.966 259 S CA 0.071 58.021 58.200 -0.416 0.000 0.914 259 S CB -0.687 61.834 63.200 -1.131 0.000 0.776 259 S HN 0.964 nan 8.310 nan 0.000 0.523 260 F N -0.396 119.532 119.950 -0.037 0.000 2.593 260 F HA 0.914 5.417 4.527 -0.040 0.000 0.320 260 F C -0.267 175.437 175.800 -0.160 0.000 1.060 260 F CA -1.891 56.052 58.000 -0.095 0.000 0.940 260 F CB 0.793 39.675 39.000 -0.197 0.000 1.268 260 F HN -0.260 nan 8.300 nan 0.000 0.475 261 K N 0.000 120.200 120.400 -0.333 0.000 2.780 261 K HA 0.000 4.295 4.320 -0.042 0.000 0.191 261 K CA 0.000 55.969 56.287 -0.529 0.000 0.838 261 K CB 0.000 32.150 32.500 -0.584 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543