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 3gz0_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 YPGSLTTPPL DATA SEQUENCE LECVTWIVLK 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 0.000 175.368 175.328 0.067 0.000 0.993 4 H CA 0.000 56.075 56.048 0.044 0.000 1.023 4 H CB 0.000 29.810 29.762 0.081 0.000 1.292 5 W N 2.252 123.607 121.300 0.092 0.000 2.184 5 W HA 0.580 5.238 4.660 -0.003 0.000 0.338 5 W C -0.057 176.454 176.519 -0.014 0.000 1.257 5 W CA 0.251 57.597 57.345 0.002 0.000 1.243 5 W CB 0.230 29.526 29.460 -0.274 0.000 1.122 5 W HN 0.360 nan 8.180 nan 0.000 0.585 6 G N 1.490 110.446 108.800 0.260 0.000 2.604 6 G HA2 0.338 4.272 3.960 -0.043 0.000 0.242 6 G HA3 0.338 4.272 3.960 -0.043 0.000 0.242 6 G C -1.777 173.114 174.900 -0.015 0.000 1.208 6 G CA -0.657 44.421 45.100 -0.036 0.000 0.912 6 G HN 0.457 nan 8.290 nan 0.000 0.502 7 Y N 0.849 121.172 120.300 0.038 0.000 2.641 7 Y HA 0.469 4.986 4.550 -0.055 0.000 0.248 7 Y C 1.495 177.335 175.900 -0.100 0.000 1.170 7 Y CA -0.174 57.928 58.100 0.003 0.000 1.201 7 Y CB 1.033 39.490 38.460 -0.005 0.000 1.232 7 Y HN 0.660 nan 8.280 nan 0.000 0.537 8 G N 0.248 109.038 108.800 -0.016 0.000 2.543 8 G HA2 0.134 4.068 3.960 -0.043 0.000 0.290 8 G HA3 0.134 4.068 3.960 -0.043 0.000 0.290 8 G C 0.872 175.755 174.900 -0.029 0.000 1.310 8 G CA -0.382 44.703 45.100 -0.024 0.000 1.025 8 G HN 0.207 nan 8.290 nan 0.000 0.502 9 K N -1.338 119.024 120.400 -0.064 0.000 2.097 9 K HA -0.102 4.192 4.320 -0.043 0.000 0.206 9 K C 1.703 178.156 176.600 -0.246 0.000 1.049 9 K CA 1.558 57.739 56.287 -0.177 0.000 0.933 9 K CB -0.126 32.186 32.500 -0.312 0.000 0.717 9 K HN 0.562 nan 8.250 nan 0.000 0.442 10 H N -0.902 118.137 119.070 -0.053 0.000 2.553 10 H HA 0.093 4.623 4.556 -0.045 0.000 0.265 10 H C 0.358 175.333 175.328 -0.587 0.000 0.964 10 H CA 0.875 56.764 56.048 -0.265 0.000 1.156 10 H CB 0.452 30.106 29.762 -0.181 0.000 1.411 10 H HN 0.465 nan 8.280 nan 0.000 0.558 11 N N -0.151 118.444 118.700 -0.176 0.000 2.167 11 N HA 0.062 4.777 4.740 -0.043 0.000 0.234 11 N C 0.773 176.413 175.510 0.217 0.000 1.312 11 N CA 0.021 53.037 53.050 -0.057 0.000 0.861 11 N CB -0.002 38.434 38.487 -0.085 0.000 1.217 11 N HN 0.036 nan 8.380 nan 0.000 0.504 12 G N 1.136 110.028 108.800 0.153 0.000 2.535 12 G HA2 0.351 4.286 3.960 -0.043 0.000 0.282 12 G HA3 0.351 4.286 3.960 -0.043 0.000 0.282 12 G C -1.525 173.030 174.900 -0.575 0.000 1.350 12 G CA -1.263 43.809 45.100 -0.047 0.000 1.039 12 G HN -0.103 nan 8.290 nan 0.000 0.509 13 P HA -0.140 nan 4.420 nan 0.000 0.218 13 P C 1.464 178.286 177.300 -0.798 0.000 1.152 13 P CA 1.174 63.266 63.100 -1.681 0.000 0.857 13 P CB 0.238 31.286 31.700 -1.087 0.000 0.787 14 E N -2.061 117.874 120.200 -0.442 0.000 2.478 14 E HA -0.124 4.201 4.350 -0.043 0.000 0.198 14 E C 1.473 177.969 176.600 -0.173 0.000 1.046 14 E CA 0.864 57.097 56.400 -0.279 0.000 0.870 14 E CB -0.696 28.823 29.700 -0.302 0.000 0.818 14 E HN 0.552 nan 8.360 nan 0.000 0.527 15 H N -2.092 116.965 119.070 -0.023 0.000 2.648 15 H HA 0.034 4.565 4.556 -0.041 0.000 0.265 15 H C 1.149 176.602 175.328 0.209 0.000 0.961 15 H CA -0.082 56.028 56.048 0.104 0.000 1.185 15 H CB 0.186 30.017 29.762 0.116 0.000 1.449 15 H HN 0.193 nan 8.280 nan 0.000 0.523 16 W N 1.881 123.287 121.300 0.177 0.000 2.342 16 W HA -0.157 4.478 4.660 -0.041 0.000 0.297 16 W C 2.420 179.039 176.519 0.166 0.000 1.213 16 W CA 1.441 58.882 57.345 0.160 0.000 1.251 16 W CB -1.285 28.192 29.460 0.029 0.000 1.136 16 W HN 0.567 nan 8.180 nan 0.000 0.526 17 H N -0.687 118.562 119.070 0.298 0.000 2.489 17 H HA -0.021 4.510 4.556 -0.042 0.000 0.293 17 H C 1.795 177.201 175.328 0.130 0.000 1.066 17 H CA 1.825 57.985 56.048 0.187 0.000 1.305 17 H CB -0.557 29.266 29.762 0.101 0.000 1.386 17 H HN 0.036 nan 8.280 nan 0.000 0.551 18 K N -0.018 120.062 120.400 -0.533 0.000 2.097 18 K HA -0.096 4.198 4.320 -0.043 0.000 0.205 18 K C 1.109 177.596 176.600 -0.187 0.000 1.050 18 K CA 1.396 57.472 56.287 -0.352 0.000 0.938 18 K CB 0.168 32.499 32.500 -0.281 0.000 0.718 18 K HN 0.350 nan 8.250 nan 0.000 0.442 19 D N -0.755 119.528 120.400 -0.194 0.000 2.301 19 D HA 0.035 4.649 4.640 -0.043 0.000 0.206 19 D C -0.290 175.547 176.300 -0.772 0.000 0.979 19 D CA 0.689 54.391 54.000 -0.495 0.000 0.874 19 D CB 0.423 40.858 40.800 -0.609 0.000 0.968 19 D HN 0.021 nan 8.370 nan 0.000 0.510 20 F N 0.671 120.613 119.950 -0.015 0.000 2.531 20 F HA 0.283 4.784 4.527 -0.044 0.000 0.333 20 F C -1.653 174.171 175.800 0.040 0.000 1.292 20 F CA -1.857 56.132 58.000 -0.018 0.000 1.184 20 F CB 1.671 40.620 39.000 -0.084 0.000 1.426 20 F HN -0.200 nan 8.300 nan 0.000 0.559 21 P HA -0.188 nan 4.420 nan 0.000 0.221 21 P C 1.855 179.237 177.300 0.136 0.000 1.145 21 P CA 1.238 64.421 63.100 0.138 0.000 0.795 21 P CB 0.611 32.359 31.700 0.080 0.000 0.775 22 I N -0.567 120.080 120.570 0.129 0.000 2.850 22 I HA -0.178 3.966 4.170 -0.043 0.000 0.266 22 I C 1.977 178.160 176.117 0.110 0.000 1.257 22 I CA 0.571 61.932 61.300 0.101 0.000 1.465 22 I CB -0.212 37.838 38.000 0.082 0.000 1.091 22 I HN -0.113 nan 8.210 nan 0.000 0.467 23 A N 0.505 123.420 122.820 0.159 0.000 2.084 23 A HA -0.221 4.073 4.320 -0.043 0.000 0.221 23 A C 1.982 179.628 177.584 0.102 0.000 1.161 23 A CA 1.452 53.586 52.037 0.161 0.000 0.653 23 A CB -0.350 18.805 19.000 0.257 0.000 0.802 23 A HN 0.462 nan 8.150 nan 0.000 0.457 24 K N -0.150 120.300 120.400 0.083 0.000 2.493 24 K HA 0.229 4.524 4.320 -0.043 0.000 0.207 24 K C 0.930 177.550 176.600 0.033 0.000 1.033 24 K CA 0.081 56.388 56.287 0.032 0.000 1.161 24 K CB 0.470 32.970 32.500 0.001 0.000 0.873 24 K HN 0.406 nan 8.250 nan 0.000 0.491 25 G N 0.733 109.562 108.800 0.050 0.000 2.553 25 G HA2 -0.010 3.925 3.960 -0.043 0.000 0.278 25 G HA3 -0.010 3.925 3.960 -0.043 0.000 0.278 25 G C 0.482 175.408 174.900 0.043 0.000 1.349 25 G CA -0.350 44.778 45.100 0.047 0.000 1.037 25 G HN 0.071 nan 8.290 nan 0.000 0.508 26 E N -0.631 119.596 120.200 0.046 0.000 2.442 26 E HA 0.000 4.325 4.350 -0.043 0.000 0.195 26 E C 1.205 177.845 176.600 0.067 0.000 1.030 26 E CA 0.283 56.711 56.400 0.046 0.000 0.869 26 E CB 0.332 30.056 29.700 0.041 0.000 0.857 26 E HN 0.636 nan 8.360 nan 0.000 0.505 27 R N 0.349 120.901 120.500 0.086 0.000 2.647 27 R HA 0.267 4.581 4.340 -0.043 0.000 0.295 27 R C -0.102 176.292 176.300 0.156 0.000 1.267 27 R CA -0.413 55.765 56.100 0.129 0.000 1.386 27 R CB 0.308 30.688 30.300 0.133 0.000 1.309 27 R HN -0.234 nan 8.270 nan 0.000 0.692 28 Q N 0.871 120.747 119.800 0.126 0.000 2.306 28 Q HA 0.399 4.714 4.340 -0.043 0.000 0.241 28 Q C -0.407 175.678 176.000 0.142 0.000 0.948 28 Q CA -0.093 55.784 55.803 0.124 0.000 0.886 28 Q CB 2.043 30.829 28.738 0.080 0.000 1.227 28 Q HN 0.338 nan 8.270 nan 0.000 0.457 29 S N 1.830 117.608 115.700 0.130 0.000 2.599 29 S HA 0.638 5.083 4.470 -0.043 0.000 0.294 29 S C -2.330 172.235 174.600 -0.058 0.000 1.094 29 S CA -1.123 57.094 58.200 0.029 0.000 0.931 29 S CB 2.039 65.265 63.200 0.045 0.000 1.093 29 S HN 0.448 nan 8.310 nan 0.000 0.488 30 P HA 0.442 nan 4.420 nan 0.000 0.289 30 P C -0.900 176.205 177.300 -0.323 0.000 1.299 30 P CA -0.375 62.370 63.100 -0.592 0.000 0.766 30 P CB 0.416 31.601 31.700 -0.857 0.000 1.226 31 V N -4.602 115.109 119.914 -0.340 0.000 3.130 31 V HA 0.535 4.630 4.120 -0.043 0.000 0.310 31 V C -0.799 175.205 176.094 -0.149 0.000 1.158 31 V CA -1.122 61.039 62.300 -0.232 0.000 1.029 31 V CB 1.459 33.054 31.823 -0.380 0.000 1.057 31 V HN 0.417 nan 8.190 nan 0.000 0.436 32 D N 1.247 121.561 120.400 -0.143 0.000 2.351 32 D HA 0.405 5.019 4.640 -0.043 0.000 0.251 32 D C -0.281 175.902 176.300 -0.194 0.000 1.137 32 D CA -0.024 53.901 54.000 -0.125 0.000 0.879 32 D CB 0.805 41.541 40.800 -0.107 0.000 1.181 32 D HN 0.639 nan 8.370 nan 0.000 0.448 33 I N 3.830 124.265 120.570 -0.226 0.000 2.287 33 I HA 0.151 4.296 4.170 -0.043 0.000 0.290 33 I C -0.413 175.491 176.117 -0.355 0.000 1.069 33 I CA -0.804 60.264 61.300 -0.388 0.000 1.237 33 I CB 0.767 38.379 38.000 -0.648 0.000 1.418 33 I HN 0.279 nan 8.210 nan 0.000 0.481 34 D N 4.752 124.973 120.400 -0.297 0.000 2.365 34 D HA 0.045 4.660 4.640 -0.043 0.000 0.237 34 D C 1.538 177.689 176.300 -0.249 0.000 1.190 34 D CA -0.259 53.590 54.000 -0.252 0.000 0.867 34 D CB 1.173 41.784 40.800 -0.315 0.000 1.050 34 D HN 0.583 nan 8.370 nan 0.000 0.491 35 T N -0.134 114.355 114.554 -0.109 0.000 2.915 35 T HA -0.252 4.072 4.350 -0.043 0.000 0.269 35 T C 1.601 176.366 174.700 0.108 0.000 1.071 35 T CA 1.333 63.461 62.100 0.047 0.000 1.132 35 T CB -0.479 68.511 68.868 0.204 0.000 0.878 35 T HN 0.586 nan 8.240 nan 0.000 0.479 36 H N 0.408 119.499 119.070 0.034 0.000 2.436 36 H HA 0.181 4.712 4.556 -0.043 0.000 0.294 36 H C 1.860 177.201 175.328 0.021 0.000 1.048 36 H CA 1.564 57.630 56.048 0.031 0.000 1.353 36 H CB -0.694 29.078 29.762 0.015 0.000 1.414 36 H HN 0.301 nan 8.280 nan 0.000 0.536 37 T N 0.028 114.348 114.554 -0.390 0.000 3.051 37 T HA 0.361 4.685 4.350 -0.043 0.000 0.255 37 T C 1.060 175.692 174.700 -0.114 0.000 1.085 37 T CA 0.345 62.272 62.100 -0.288 0.000 1.109 37 T CB -0.289 68.289 68.868 -0.483 0.000 0.921 37 T HN 0.631 nan 8.240 nan 0.000 0.488 38 A N 2.397 125.170 122.820 -0.079 0.000 2.511 38 A HA 0.422 4.716 4.320 -0.043 0.000 0.242 38 A C 0.274 177.881 177.584 0.039 0.000 1.069 38 A CA -0.104 51.942 52.037 0.015 0.000 0.763 38 A CB -0.027 19.043 19.000 0.117 0.000 1.001 38 A HN 0.433 nan 8.150 nan 0.000 0.498 39 K N 2.464 122.886 120.400 0.036 0.000 2.244 39 K HA 0.441 4.736 4.320 -0.043 0.000 0.260 39 K C -0.788 175.821 176.600 0.014 0.000 0.951 39 K CA -0.633 55.670 56.287 0.027 0.000 0.826 39 K CB 0.831 33.340 32.500 0.015 0.000 1.108 39 K HN 0.587 nan 8.250 nan 0.000 0.433 40 Y N 2.965 123.193 120.300 -0.119 0.000 2.721 40 Y HA 0.096 4.620 4.550 -0.043 0.000 0.329 40 Y C -0.697 175.144 175.900 -0.098 0.000 1.211 40 Y CA 0.273 58.274 58.100 -0.165 0.000 1.512 40 Y CB 0.555 38.919 38.460 -0.161 0.000 1.249 40 Y HN 0.775 nan 8.280 nan 0.000 0.549 41 D N 8.778 128.791 120.400 -0.645 0.000 2.453 41 D HA 0.301 4.916 4.640 -0.043 0.000 0.238 41 D C -2.178 173.657 176.300 -0.775 0.000 1.088 41 D CA -2.470 51.198 54.000 -0.553 0.000 0.854 41 D CB 1.784 42.441 40.800 -0.239 0.000 1.076 41 D HN 0.334 nan 8.370 nan 0.000 0.533 42 P HA -0.088 nan 4.420 nan 0.000 0.226 42 P C 1.227 178.404 177.300 -0.205 0.000 1.153 42 P CA 0.641 63.468 63.100 -0.454 0.000 0.777 42 P CB 0.168 31.722 31.700 -0.243 0.000 0.794 43 S N -0.939 114.655 115.700 -0.176 0.000 2.453 43 S HA -0.036 4.409 4.470 -0.043 0.000 0.231 43 S C 0.934 175.500 174.600 -0.057 0.000 1.005 43 S CA 0.094 58.242 58.200 -0.087 0.000 0.949 43 S CB -1.367 61.793 63.200 -0.065 0.000 0.774 43 S HN 0.041 nan 8.310 nan 0.000 0.510 44 L N 2.434 123.616 121.223 -0.068 0.000 2.540 44 L HA 0.129 4.443 4.340 -0.043 0.000 0.276 44 L C 0.402 177.289 176.870 0.027 0.000 1.212 44 L CA 0.065 54.910 54.840 0.009 0.000 0.893 44 L CB 0.230 42.310 42.059 0.035 0.000 1.138 44 L HN 0.244 nan 8.230 nan 0.000 0.491 45 K N 3.994 124.422 120.400 0.046 0.000 2.090 45 K HA 0.444 4.738 4.320 -0.043 0.000 0.249 45 K C -2.322 174.316 176.600 0.064 0.000 0.995 45 K CA -1.799 54.510 56.287 0.036 0.000 0.914 45 K CB 0.108 32.617 32.500 0.016 0.000 1.057 45 K HN 0.288 nan 8.250 nan 0.000 0.462 46 P HA -0.049 nan 4.420 nan 0.000 0.269 46 P C -0.653 176.668 177.300 0.035 0.000 1.209 46 P CA -0.254 62.880 63.100 0.057 0.000 0.776 46 P CB 0.424 32.139 31.700 0.025 0.000 0.876 47 L N 2.199 123.450 121.223 0.046 0.000 2.331 47 L HA 0.254 4.568 4.340 -0.043 0.000 0.278 47 L C 0.150 176.962 176.870 -0.096 0.000 1.106 47 L CA 0.384 55.185 54.840 -0.065 0.000 0.824 47 L CB 0.742 42.738 42.059 -0.104 0.000 1.142 47 L HN 0.367 nan 8.230 nan 0.000 0.443 48 S N 4.467 120.083 115.700 -0.140 0.000 2.640 48 S HA 0.512 4.957 4.470 -0.043 0.000 0.320 48 S C -0.834 173.637 174.600 -0.214 0.000 1.097 48 S CA -0.564 57.551 58.200 -0.142 0.000 1.092 48 S CB 0.949 64.087 63.200 -0.103 0.000 0.988 48 S HN 0.371 nan 8.310 nan 0.000 0.470 49 V N 5.101 124.855 119.914 -0.266 0.000 2.328 49 V HA 0.473 4.567 4.120 -0.043 0.000 0.278 49 V C -0.156 175.710 176.094 -0.381 0.000 1.021 49 V CA -0.564 61.465 62.300 -0.451 0.000 0.838 49 V CB 1.353 32.825 31.823 -0.585 0.000 0.999 49 V HN 0.876 nan 8.190 nan 0.000 0.447 50 S N 5.081 120.615 115.700 -0.276 0.000 2.516 50 S HA 0.458 4.902 4.470 -0.043 0.000 0.268 50 S C -0.264 174.400 174.600 0.108 0.000 1.251 50 S CA -0.383 57.764 58.200 -0.088 0.000 1.153 50 S CB 0.199 63.376 63.200 -0.039 0.000 1.009 50 S HN 0.655 nan 8.310 nan 0.000 0.479 51 Y N 1.702 121.986 120.300 -0.027 0.000 2.531 51 Y HA 0.111 4.637 4.550 -0.040 0.000 0.249 51 Y C 1.702 177.598 175.900 -0.006 0.000 1.168 51 Y CA -1.481 56.606 58.100 -0.022 0.000 1.226 51 Y CB -0.276 38.167 38.460 -0.029 0.000 1.177 51 Y HN 0.542 nan 8.280 nan 0.000 0.527 52 D N -0.295 120.184 120.400 0.131 0.000 2.133 52 D HA -0.204 4.410 4.640 -0.043 0.000 0.195 52 D C 0.865 177.206 176.300 0.068 0.000 0.997 52 D CA 1.202 55.248 54.000 0.075 0.000 0.840 52 D CB -0.083 40.742 40.800 0.043 0.000 0.947 52 D HN 0.270 nan 8.370 nan 0.000 0.452 53 Q N 0.380 120.224 119.800 0.074 0.000 2.204 53 Q HA 0.382 4.697 4.340 -0.043 0.000 0.209 53 Q C 0.160 176.211 176.000 0.085 0.000 0.861 53 Q CA -0.238 55.605 55.803 0.066 0.000 0.971 53 Q CB 0.730 29.500 28.738 0.053 0.000 1.095 53 Q HN 0.302 nan 8.270 nan 0.000 0.486 54 A N 1.167 124.046 122.820 0.098 0.000 2.561 54 A HA 0.196 4.491 4.320 -0.043 0.000 0.234 54 A C 0.118 177.833 177.584 0.218 0.000 1.055 54 A CA 0.541 52.661 52.037 0.139 0.000 0.756 54 A CB 0.211 19.257 19.000 0.077 0.000 0.986 54 A HN 0.119 nan 8.150 nan 0.000 0.505 55 T N 2.619 117.352 114.554 0.298 0.000 2.977 55 T HA 0.440 4.764 4.350 -0.043 0.000 0.346 55 T C 0.279 175.081 174.700 0.170 0.000 1.140 55 T CA -0.020 62.204 62.100 0.205 0.000 1.040 55 T CB 0.353 69.300 68.868 0.132 0.000 1.046 55 T HN 0.935 nan 8.240 nan 0.000 0.494 56 S N 3.039 118.732 115.700 -0.011 0.000 2.603 56 S HA 0.543 4.987 4.470 -0.043 0.000 0.268 56 S C 0.833 175.303 174.600 -0.216 0.000 1.317 56 S CA -0.815 57.097 58.200 -0.480 0.000 1.012 56 S CB 0.977 63.917 63.200 -0.432 0.000 0.926 56 S HN 0.557 nan 8.310 nan 0.000 0.539 57 L N 0.474 121.563 121.223 -0.224 0.000 2.588 57 L HA 0.421 4.736 4.340 -0.043 0.000 0.194 57 L C 1.016 177.865 176.870 -0.036 0.000 1.070 57 L CA -0.061 54.726 54.840 -0.089 0.000 0.852 57 L CB 0.077 42.096 42.059 -0.067 0.000 1.199 57 L HN 0.929 nan 8.230 nan 0.000 0.486 58 R N -0.817 119.648 120.500 -0.058 0.000 2.826 58 R HA 0.550 4.865 4.340 -0.043 0.000 0.269 58 R C -1.614 174.619 176.300 -0.112 0.000 1.031 58 R CA -0.758 55.340 56.100 -0.002 0.000 0.900 58 R CB 1.680 31.967 30.300 -0.021 0.000 1.318 58 R HN -0.062 nan 8.270 nan 0.000 0.447 59 I N 0.972 121.448 120.570 -0.156 0.000 2.608 59 I HA 0.588 4.732 4.170 -0.043 0.000 0.295 59 I C -1.797 174.229 176.117 -0.152 0.000 1.049 59 I CA -1.486 59.647 61.300 -0.279 0.000 1.063 59 I CB 2.201 39.843 38.000 -0.598 0.000 1.248 59 I HN 0.642 nan 8.210 nan 0.000 0.424 60 L N 7.420 128.588 121.223 -0.091 0.000 2.431 60 L HA 0.526 4.840 4.340 -0.043 0.000 0.266 60 L C -1.320 175.563 176.870 0.022 0.000 0.978 60 L CA -0.317 54.499 54.840 -0.041 0.000 0.822 60 L CB 1.809 43.846 42.059 -0.036 0.000 1.310 60 L HN 0.585 nan 8.230 nan 0.000 0.409 61 N N 2.642 121.350 118.700 0.015 0.000 2.437 61 N HA 0.157 4.871 4.740 -0.043 0.000 0.243 61 N C -0.250 175.271 175.510 0.019 0.000 1.041 61 N CA -0.169 52.911 53.050 0.050 0.000 0.940 61 N CB 0.636 39.138 38.487 0.025 0.000 1.133 61 N HN 0.783 nan 8.380 nan 0.000 0.506 62 N N 2.866 121.585 118.700 0.031 0.000 2.268 62 N HA 0.171 4.885 4.740 -0.043 0.000 0.204 62 N C 1.057 176.492 175.510 -0.124 0.000 1.124 62 N CA 0.212 53.258 53.050 -0.007 0.000 0.838 62 N CB 0.173 38.691 38.487 0.052 0.000 0.994 62 N HN 0.616 nan 8.380 nan 0.000 0.489 63 G N -0.447 108.285 108.800 -0.114 0.000 2.225 63 G HA2 -0.353 3.581 3.960 -0.043 0.000 0.254 63 G HA3 -0.353 3.581 3.960 -0.043 0.000 0.254 63 G C 0.642 175.379 174.900 -0.271 0.000 0.988 63 G CA 0.700 45.654 45.100 -0.243 0.000 0.625 63 G HN 0.620 nan 8.290 nan 0.000 0.527 64 H N -0.465 118.687 119.070 0.138 0.000 2.926 64 H HA 0.685 5.245 4.556 0.008 0.000 0.249 64 H C 1.208 176.652 175.328 0.192 0.000 0.963 64 H CA 0.960 57.158 56.048 0.251 0.000 1.158 64 H CB 0.848 30.710 29.762 0.168 0.000 1.445 64 H HN 0.962 nan 8.280 nan 0.000 0.452 65 A N 0.432 123.361 122.820 0.183 0.000 2.588 65 A HA 0.524 4.819 4.320 -0.043 0.000 0.309 65 A C -1.786 175.905 177.584 0.179 0.000 1.173 65 A CA -0.756 51.329 52.037 0.080 0.000 0.631 65 A CB 0.356 19.306 19.000 -0.083 0.000 1.364 65 A HN 0.176 nan 8.150 nan 0.000 0.526 66 F N -0.017 120.027 119.950 0.157 0.000 2.508 66 F HA 0.841 5.330 4.527 -0.063 0.000 0.325 66 F C -0.655 175.159 175.800 0.023 0.000 1.090 66 F CA -1.197 56.819 58.000 0.027 0.000 0.945 66 F CB 1.354 40.313 39.000 -0.069 0.000 1.156 66 F HN 0.281 nan 8.300 nan 0.000 0.463 67 N N 1.867 120.613 118.700 0.078 0.000 2.321 67 N HA 0.506 5.221 4.740 -0.043 0.000 0.299 67 N C -1.374 174.040 175.510 -0.159 0.000 1.048 67 N CA -0.643 52.381 53.050 -0.044 0.000 0.836 67 N CB 2.494 40.949 38.487 -0.054 0.000 1.269 67 N HN 0.536 nan 8.380 nan 0.000 0.486 68 V N 2.061 121.723 119.914 -0.420 0.000 2.370 68 V HA 0.280 4.374 4.120 -0.043 0.000 0.279 68 V C 0.137 175.960 176.094 -0.453 0.000 1.029 68 V CA -0.605 61.316 62.300 -0.631 0.000 0.870 68 V CB 0.924 32.023 31.823 -1.206 0.000 0.984 68 V HN 0.534 nan 8.190 nan 0.000 0.451 69 E N 4.321 124.315 120.200 -0.344 0.000 2.191 69 E HA 0.625 4.950 4.350 -0.043 0.000 0.278 69 E C -1.404 175.014 176.600 -0.304 0.000 0.972 69 E CA -0.383 55.905 56.400 -0.188 0.000 0.804 69 E CB 1.879 31.503 29.700 -0.126 0.000 1.110 69 E HN 0.490 nan 8.360 nan 0.000 0.394 70 F N 0.656 120.591 119.950 -0.026 0.000 2.561 70 F HA 0.172 4.674 4.527 -0.041 0.000 0.321 70 F C 0.316 176.138 175.800 0.037 0.000 1.065 70 F CA -1.135 56.874 58.000 0.016 0.000 0.934 70 F CB 1.281 40.286 39.000 0.009 0.000 1.215 70 F HN 0.310 nan 8.300 nan 0.000 0.471 71 D N 1.830 122.359 120.400 0.215 0.000 2.342 71 D HA 0.044 4.658 4.640 -0.043 0.000 0.260 71 D C 0.072 176.488 176.300 0.194 0.000 1.278 71 D CA 0.020 54.119 54.000 0.164 0.000 0.910 71 D CB 0.309 41.180 40.800 0.118 0.000 1.079 71 D HN 0.530 nan 8.370 nan 0.000 0.496 72 D N 0.966 121.498 120.400 0.220 0.000 2.463 72 D HA -0.056 4.558 4.640 -0.043 0.000 0.224 72 D C 0.872 177.343 176.300 0.285 0.000 1.174 72 D CA -0.172 53.989 54.000 0.269 0.000 0.829 72 D CB -0.319 40.775 40.800 0.491 0.000 0.993 72 D HN 0.196 nan 8.370 nan 0.000 0.497 73 S N -1.453 114.365 115.700 0.195 0.000 2.558 73 S HA 0.065 4.509 4.470 -0.043 0.000 0.217 73 S C 0.779 175.449 174.600 0.118 0.000 0.975 73 S CA -0.050 58.249 58.200 0.165 0.000 0.912 73 S CB 0.165 63.435 63.200 0.117 0.000 0.776 73 S HN 0.213 nan 8.310 nan 0.000 0.526 74 Q N -0.055 119.800 119.800 0.091 0.000 2.626 74 Q HA 0.284 4.599 4.340 -0.043 0.000 0.300 74 Q C -1.743 174.264 176.000 0.013 0.000 0.988 74 Q CA -0.739 55.093 55.803 0.049 0.000 0.761 74 Q CB 1.275 30.040 28.738 0.045 0.000 1.494 74 Q HN 0.066 nan 8.270 nan 0.000 0.439 75 D N 1.443 121.836 120.400 -0.012 0.000 2.745 75 D HA 0.057 4.672 4.640 -0.043 0.000 0.229 75 D C 0.451 176.751 176.300 -0.000 0.000 1.088 75 D CA 0.595 54.575 54.000 -0.033 0.000 1.054 75 D CB 0.199 40.977 40.800 -0.037 0.000 1.132 75 D HN 0.226 nan 8.370 nan 0.000 0.464 76 K N -0.065 120.347 120.400 0.019 0.000 2.202 76 K HA 0.222 4.517 4.320 -0.043 0.000 0.201 76 K C 0.562 177.196 176.600 0.056 0.000 1.051 76 K CA 0.335 56.647 56.287 0.042 0.000 0.977 76 K CB 0.704 33.242 32.500 0.063 0.000 0.792 76 K HN 0.099 nan 8.250 nan 0.000 0.469 77 A N 1.723 124.571 122.820 0.047 0.000 2.410 77 A HA 0.479 4.774 4.320 -0.043 0.000 0.289 77 A C -0.669 177.001 177.584 0.143 0.000 1.200 77 A CA -0.695 51.403 52.037 0.101 0.000 0.751 77 A CB 0.810 19.741 19.000 -0.117 0.000 1.161 77 A HN 0.007 nan 8.150 nan 0.000 0.459 78 V N 0.526 120.550 119.914 0.183 0.000 3.040 78 V HA 0.917 5.011 4.120 -0.043 0.000 0.312 78 V C -1.227 174.890 176.094 0.038 0.000 1.115 78 V CA -1.033 61.331 62.300 0.107 0.000 0.998 78 V CB 1.787 33.612 31.823 0.003 0.000 1.042 78 V HN 0.946 nan 8.190 nan 0.000 0.433 79 L N 2.960 124.140 121.223 -0.072 0.000 2.333 79 L HA 0.820 5.134 4.340 -0.043 0.000 0.280 79 L C -0.280 176.493 176.870 -0.163 0.000 1.004 79 L CA 0.073 54.754 54.840 -0.264 0.000 0.820 79 L CB 1.337 43.001 42.059 -0.659 0.000 1.247 79 L HN 0.978 nan 8.230 nan 0.000 0.416 80 K N 2.913 123.213 120.400 -0.166 0.000 2.469 80 K HA 0.897 5.191 4.320 -0.043 0.000 0.268 80 K C -0.262 176.260 176.600 -0.130 0.000 1.027 80 K CA -0.674 55.553 56.287 -0.100 0.000 0.893 80 K CB 1.624 34.089 32.500 -0.058 0.000 1.460 80 K HN 0.866 nan 8.250 nan 0.000 0.449 81 G N -0.108 108.640 108.800 -0.086 0.000 2.642 81 G HA2 0.100 4.034 3.960 -0.043 0.000 0.231 81 G HA3 0.100 4.034 3.960 -0.043 0.000 0.231 81 G C 0.495 175.337 174.900 -0.098 0.000 1.338 81 G CA 0.029 45.085 45.100 -0.073 0.000 0.883 81 G HN 1.363 nan 8.290 nan 0.000 0.570 82 G N -0.909 107.865 108.800 -0.042 0.000 2.556 82 G HA2 -0.054 3.881 3.960 -0.043 0.000 0.283 82 G HA3 -0.054 3.881 3.960 -0.043 0.000 0.283 82 G C -0.370 174.544 174.900 0.023 0.000 1.177 82 G CA 1.625 46.726 45.100 0.002 0.000 0.978 82 G HN 1.585 nan 8.290 nan 0.000 0.554 83 P HA 0.228 nan 4.420 nan 0.000 0.249 83 P C 0.760 178.034 177.300 -0.043 0.000 1.229 83 P CA 0.433 63.531 63.100 -0.003 0.000 0.788 83 P CB -0.002 31.699 31.700 0.002 0.000 1.072 84 L N 0.475 121.645 121.223 -0.089 0.000 2.375 84 L HA 0.338 4.653 4.340 -0.043 0.000 0.271 84 L C 0.450 177.335 176.870 0.024 0.000 1.107 84 L CA -0.393 54.409 54.840 -0.064 0.000 0.806 84 L CB 0.469 42.428 42.059 -0.166 0.000 1.146 84 L HN -0.242 nan 8.230 nan 0.000 0.447 85 D N 2.316 122.769 120.400 0.088 0.000 2.349 85 D HA 0.521 5.136 4.640 -0.043 0.000 0.232 85 D C 0.443 176.793 176.300 0.082 0.000 1.071 85 D CA 0.466 54.504 54.000 0.062 0.000 0.832 85 D CB 1.876 42.705 40.800 0.048 0.000 1.086 85 D HN 0.769 nan 8.370 nan 0.000 0.504 86 G N 2.219 111.036 108.800 0.027 0.000 2.582 86 G HA2 -0.152 3.782 3.960 -0.043 0.000 0.222 86 G HA3 -0.152 3.782 3.960 -0.043 0.000 0.222 86 G C -0.637 174.270 174.900 0.012 0.000 1.311 86 G CA -0.820 44.264 45.100 -0.026 0.000 0.915 86 G HN 0.439 nan 8.290 nan 0.000 0.528 87 T N 0.686 115.184 114.554 -0.093 0.000 2.807 87 T HA 0.633 4.957 4.350 -0.043 0.000 0.279 87 T C -1.301 173.286 174.700 -0.189 0.000 0.993 87 T CA -0.100 61.956 62.100 -0.073 0.000 0.970 87 T CB 1.316 70.112 68.868 -0.120 0.000 0.950 87 T HN 0.530 nan 8.240 nan 0.000 0.441 88 Y N 1.757 121.951 120.300 -0.176 0.000 2.328 88 Y HA 0.470 4.994 4.550 -0.044 0.000 0.336 88 Y C 0.780 176.570 175.900 -0.183 0.000 0.960 88 Y CA -1.079 56.912 58.100 -0.182 0.000 1.134 88 Y CB 1.235 39.620 38.460 -0.126 0.000 1.166 88 Y HN 0.325 nan 8.280 nan 0.000 0.464 89 R N 2.533 122.850 120.500 -0.305 0.000 2.357 89 R HA 0.324 4.638 4.340 -0.043 0.000 0.296 89 R C -0.850 175.367 176.300 -0.139 0.000 1.052 89 R CA -1.110 54.789 56.100 -0.335 0.000 0.988 89 R CB 1.100 30.937 30.300 -0.772 0.000 1.025 89 R HN 0.542 nan 8.270 nan 0.000 0.469 90 L N 4.435 125.634 121.223 -0.040 0.000 2.477 90 L HA 0.048 4.362 4.340 -0.043 0.000 0.272 90 L C 0.621 177.437 176.870 -0.091 0.000 1.157 90 L CA 0.894 55.578 54.840 -0.259 0.000 0.889 90 L CB 0.425 42.175 42.059 -0.517 0.000 1.158 90 L HN 0.769 nan 8.230 nan 0.000 0.473 91 I N 2.671 123.248 120.570 0.013 0.000 3.718 91 I HA 0.171 4.315 4.170 -0.043 0.000 0.297 91 I C -0.239 175.970 176.117 0.154 0.000 1.220 91 I CA 0.069 61.471 61.300 0.170 0.000 1.381 91 I CB 0.291 38.432 38.000 0.234 0.000 1.238 91 I HN 0.891 nan 8.210 nan 0.000 0.448 92 Q N 0.291 120.153 119.800 0.102 0.000 2.702 92 Q HA 0.367 4.681 4.340 -0.043 0.000 0.289 92 Q C -1.306 174.790 176.000 0.160 0.000 0.923 92 Q CA -0.838 55.057 55.803 0.153 0.000 0.787 92 Q CB 1.251 30.012 28.738 0.039 0.000 1.476 92 Q HN 0.149 nan 8.270 nan 0.000 0.402 93 F N -1.068 118.978 119.950 0.159 0.000 2.593 93 F HA 0.940 5.444 4.527 -0.037 0.000 0.320 93 F C -0.674 175.122 175.800 -0.006 0.000 1.060 93 F CA -0.586 57.414 58.000 0.001 0.000 0.940 93 F CB 1.953 40.913 39.000 -0.066 0.000 1.268 93 F HN 0.884 nan 8.300 nan 0.000 0.475 94 H N -0.655 118.452 119.070 0.062 0.000 2.918 94 H HA 0.609 5.143 4.556 -0.036 0.000 0.303 94 H C -2.341 172.763 175.328 -0.373 0.000 1.380 94 H CA -1.218 54.718 56.048 -0.188 0.000 1.134 94 H CB 1.620 31.276 29.762 -0.177 0.000 1.842 94 H HN 0.671 nan 8.280 nan 0.000 0.533 95 F N -0.039 119.794 119.950 -0.195 0.000 2.603 95 F HA 0.471 4.969 4.527 -0.050 0.000 0.317 95 F C 0.109 175.879 175.800 -0.051 0.000 1.066 95 F CA -0.668 57.301 58.000 -0.052 0.000 0.941 95 F CB 1.977 41.022 39.000 0.075 0.000 1.291 95 F HN 0.407 nan 8.300 nan 0.000 0.472 96 H N 0.373 119.735 119.070 0.487 0.000 2.538 96 H HA 0.411 4.945 4.556 -0.037 0.000 0.353 96 H C -1.373 174.283 175.328 0.546 0.000 1.109 96 H CA -0.874 55.373 56.048 0.332 0.000 1.192 96 H CB 2.133 32.040 29.762 0.241 0.000 1.555 96 H HN 0.833 nan 8.280 nan 0.000 0.518 97 W N 1.224 122.751 121.300 0.378 0.000 2.988 97 W HA 0.659 5.283 4.660 -0.060 0.000 0.355 97 W C -0.900 175.822 176.519 0.338 0.000 1.233 97 W CA -1.348 56.194 57.345 0.328 0.000 1.176 97 W CB 0.505 30.190 29.460 0.376 0.000 1.477 97 W HN 0.701 nan 8.180 nan 0.000 0.582 98 G N -0.225 108.864 108.800 0.483 0.000 2.552 98 G HA2 0.430 4.365 3.960 -0.043 0.000 0.324 98 G HA3 0.430 4.365 3.960 -0.043 0.000 0.324 98 G C 0.258 175.381 174.900 0.371 0.000 1.217 98 G CA -0.413 44.914 45.100 0.378 0.000 0.989 98 G HN 0.940 nan 8.290 nan 0.000 0.490 99 S N -1.341 114.535 115.700 0.293 0.000 2.470 99 S HA 0.256 4.700 4.470 -0.043 0.000 0.225 99 S C 0.674 175.377 174.600 0.172 0.000 1.006 99 S CA 0.173 58.508 58.200 0.225 0.000 0.934 99 S CB -0.310 63.002 63.200 0.188 0.000 0.778 99 S HN 0.325 nan 8.310 nan 0.000 0.517 100 L N 0.633 121.950 121.223 0.156 0.000 2.376 100 L HA 0.518 4.832 4.340 -0.043 0.000 0.258 100 L C -0.141 176.779 176.870 0.083 0.000 1.013 100 L CA -0.905 53.997 54.840 0.102 0.000 0.822 100 L CB 1.476 43.586 42.059 0.084 0.000 1.388 100 L HN -0.210 nan 8.230 nan 0.000 0.413 101 D N 1.087 121.517 120.400 0.050 0.000 2.310 101 D HA -0.053 4.561 4.640 -0.043 0.000 0.212 101 D C 1.655 177.960 176.300 0.008 0.000 0.965 101 D CA 1.074 55.095 54.000 0.034 0.000 0.879 101 D CB 0.132 40.942 40.800 0.016 0.000 0.921 101 D HN 0.797 nan 8.370 nan 0.000 0.510 102 G N -0.015 108.781 108.800 -0.007 0.000 3.181 102 G HA2 0.031 3.965 3.960 -0.043 0.000 0.219 102 G HA3 0.031 3.965 3.960 -0.043 0.000 0.219 102 G C 0.368 175.217 174.900 -0.085 0.000 1.182 102 G CA -0.150 44.921 45.100 -0.050 0.000 0.791 102 G HN 0.311 nan 8.290 nan 0.000 0.537 103 Q N -3.006 116.745 119.800 -0.080 0.000 2.534 103 Q HA 0.610 4.924 4.340 -0.043 0.000 0.290 103 Q C 0.105 175.963 176.000 -0.237 0.000 0.991 103 Q CA -0.511 55.153 55.803 -0.232 0.000 0.783 103 Q CB 1.573 30.227 28.738 -0.139 0.000 1.470 103 Q HN 0.391 nan 8.270 nan 0.000 0.406 104 G N 0.631 109.038 108.800 -0.656 0.000 3.211 104 G HA2 -0.179 3.756 3.960 -0.043 0.000 0.202 104 G HA3 -0.179 3.756 3.960 -0.043 0.000 0.202 104 G C 0.081 174.833 174.900 -0.246 0.000 1.035 104 G CA 0.068 44.951 45.100 -0.362 0.000 0.846 104 G HN 1.138 nan 8.290 nan 0.000 0.464 105 S N 0.543 116.148 115.700 -0.158 0.000 2.593 105 S HA 0.582 5.026 4.470 -0.043 0.000 0.269 105 S C 0.853 175.458 174.600 0.008 0.000 1.334 105 S CA 0.681 58.944 58.200 0.105 0.000 1.015 105 S CB 2.052 65.477 63.200 0.374 0.000 0.912 105 S HN 0.400 nan 8.310 nan 0.000 0.541 106 E N 0.774 121.067 120.200 0.156 0.000 2.065 106 E HA 0.036 4.361 4.350 -0.043 0.000 0.191 106 E C -0.074 176.502 176.600 -0.039 0.000 0.960 106 E CA 0.439 56.882 56.400 0.072 0.000 0.824 106 E CB -0.214 29.480 29.700 -0.012 0.000 0.793 106 E HN 0.781 nan 8.360 nan 0.000 0.459 107 H N 0.662 119.831 119.070 0.165 0.000 2.690 107 H HA 0.113 4.643 4.556 -0.043 0.000 0.365 107 H C 0.126 175.601 175.328 0.244 0.000 1.142 107 H CA 0.534 56.686 56.048 0.173 0.000 1.417 107 H CB 0.838 30.739 29.762 0.231 0.000 1.446 107 H HN 0.052 nan 8.280 nan 0.000 0.599 108 T N -1.176 113.496 114.554 0.196 0.000 2.916 108 T HA 0.625 4.949 4.350 -0.043 0.000 0.292 108 T C -0.886 173.796 174.700 -0.031 0.000 1.055 108 T CA -1.007 61.112 62.100 0.032 0.000 1.009 108 T CB 1.263 70.100 68.868 -0.051 0.000 1.118 108 T HN 0.280 nan 8.240 nan 0.000 0.497 109 V N 2.429 122.272 119.914 -0.119 0.000 2.409 109 V HA 0.354 4.448 4.120 -0.043 0.000 0.290 109 V C -0.563 175.457 176.094 -0.123 0.000 1.017 109 V CA -0.664 61.546 62.300 -0.150 0.000 0.841 109 V CB 0.878 32.653 31.823 -0.081 0.000 1.003 109 V HN 1.119 nan 8.190 nan 0.000 0.426 110 D N 4.852 125.183 120.400 -0.115 0.000 2.701 110 D HA -0.182 4.433 4.640 -0.043 0.000 0.235 110 D C 1.070 177.325 176.300 -0.074 0.000 1.155 110 D CA 0.989 54.950 54.000 -0.065 0.000 0.649 110 D CB -0.430 40.358 40.800 -0.021 0.000 1.050 110 D HN 0.822 nan 8.370 nan 0.000 0.425 111 K N -2.739 117.608 120.400 -0.088 0.000 3.547 111 K HA -0.264 4.030 4.320 -0.043 0.000 0.309 111 K C 0.572 177.100 176.600 -0.121 0.000 1.324 111 K CA 1.293 57.529 56.287 -0.086 0.000 0.988 111 K CB -1.392 31.071 32.500 -0.062 0.000 1.261 111 K HN 0.589 nan 8.250 nan 0.000 0.444 112 K N 2.564 122.865 120.400 -0.165 0.000 2.416 112 K HA 0.078 4.372 4.320 -0.043 0.000 0.283 112 K C -0.431 175.986 176.600 -0.304 0.000 1.037 112 K CA 0.313 56.443 56.287 -0.262 0.000 0.995 112 K CB 0.440 32.725 32.500 -0.359 0.000 0.938 112 K HN -0.008 nan 8.250 nan 0.000 0.475 113 K N 3.768 123.988 120.400 -0.299 0.000 2.183 113 K HA 0.169 4.464 4.320 -0.043 0.000 0.274 113 K C -0.822 175.581 176.600 -0.329 0.000 1.009 113 K CA -0.595 55.531 56.287 -0.269 0.000 0.888 113 K CB 0.836 33.164 32.500 -0.286 0.000 1.078 113 K HN 0.385 nan 8.250 nan 0.000 0.459 114 Y N 0.163 120.356 120.300 -0.180 0.000 2.334 114 Y HA 0.130 4.654 4.550 -0.044 0.000 0.325 114 Y C 1.507 177.391 175.900 -0.027 0.000 1.308 114 Y CA -0.124 57.926 58.100 -0.084 0.000 1.389 114 Y CB 0.812 39.259 38.460 -0.023 0.000 1.328 114 Y HN 0.728 nan 8.280 nan 0.000 0.532 115 A N 0.766 123.709 122.820 0.205 0.000 2.014 115 A HA 0.377 4.672 4.320 -0.043 0.000 0.218 115 A C 0.818 178.538 177.584 0.228 0.000 1.163 115 A CA 1.519 53.644 52.037 0.147 0.000 0.652 115 A CB -0.519 18.550 19.000 0.115 0.000 0.808 115 A HN 0.753 nan 8.150 nan 0.000 0.449 116 A N -0.946 122.060 122.820 0.310 0.000 2.564 116 A HA 0.656 4.951 4.320 -0.043 0.000 0.291 116 A C -1.976 175.868 177.584 0.432 0.000 1.102 116 A CA -0.292 51.996 52.037 0.418 0.000 0.660 116 A CB 0.861 20.151 19.000 0.484 0.000 1.283 116 A HN 0.424 nan 8.150 nan 0.000 0.430 117 E N -0.318 120.151 120.200 0.448 0.000 2.352 117 E HA 0.574 4.898 4.350 -0.043 0.000 0.280 117 E C -1.595 175.105 176.600 0.167 0.000 0.930 117 E CA -0.638 55.947 56.400 0.308 0.000 0.765 117 E CB 1.094 30.940 29.700 0.243 0.000 1.219 117 E HN 1.131 nan 8.360 nan 0.000 0.434 118 L N 2.248 123.491 121.223 0.032 0.000 2.295 118 L HA 0.516 4.831 4.340 -0.043 0.000 0.285 118 L C -1.116 175.683 176.870 -0.118 0.000 1.035 118 L CA -0.134 54.521 54.840 -0.309 0.000 0.806 118 L CB 0.695 42.574 42.059 -0.299 0.000 1.214 118 L HN 0.688 nan 8.230 nan 0.000 0.426 119 H N 5.636 124.551 119.070 -0.258 0.000 2.587 119 H HA 0.448 4.978 4.556 -0.043 0.000 0.325 119 H C -0.994 174.241 175.328 -0.155 0.000 1.012 119 H CA -0.888 55.080 56.048 -0.134 0.000 1.213 119 H CB 1.328 31.016 29.762 -0.123 0.000 1.431 119 H HN 0.498 nan 8.280 nan 0.000 0.492 120 L N 4.729 125.997 121.223 0.075 0.000 2.259 120 L HA 0.233 4.547 4.340 -0.043 0.000 0.288 120 L C -0.410 176.416 176.870 -0.073 0.000 1.051 120 L CA -0.570 54.282 54.840 0.021 0.000 0.824 120 L CB 0.892 43.008 42.059 0.096 0.000 1.206 120 L HN 0.364 nan 8.230 nan 0.000 0.429 121 V N 2.969 122.805 119.914 -0.130 0.000 2.407 121 V HA 0.371 4.465 4.120 -0.043 0.000 0.278 121 V C -0.455 175.560 176.094 -0.131 0.000 1.037 121 V CA -0.626 61.661 62.300 -0.023 0.000 0.900 121 V CB 0.899 32.808 31.823 0.144 0.000 0.983 121 V HN 0.637 nan 8.190 nan 0.000 0.459 122 H N 3.538 122.702 119.070 0.155 0.000 2.690 122 H HA 0.662 5.194 4.556 -0.040 0.000 0.368 122 H C -0.757 174.805 175.328 0.390 0.000 1.150 122 H CA -0.713 55.447 56.048 0.188 0.000 1.174 122 H CB 1.577 31.395 29.762 0.094 0.000 1.684 122 H HN 0.770 nan 8.280 nan 0.000 0.538 123 W N 1.073 122.611 121.300 0.396 0.000 2.761 123 W HA 0.447 5.081 4.660 -0.043 0.000 0.340 123 W C -0.766 175.789 176.519 0.061 0.000 1.072 123 W CA -0.902 56.622 57.345 0.298 0.000 1.215 123 W CB 1.013 30.650 29.460 0.295 0.000 1.420 123 W HN 0.441 nan 8.180 nan 0.000 0.519 124 N N 2.689 121.404 118.700 0.024 0.000 2.452 124 N HA 0.050 4.764 4.740 -0.043 0.000 0.266 124 N C 0.475 175.882 175.510 -0.172 0.000 1.175 124 N CA 0.430 53.129 53.050 -0.584 0.000 0.945 124 N CB 1.073 39.208 38.487 -0.586 0.000 1.063 124 N HN 0.527 nan 8.380 nan 0.000 0.472 128 Y N 1.612 121.961 120.300 0.081 0.000 2.462 128 Y HA 0.349 4.873 4.550 -0.043 0.000 0.261 128 Y C 1.843 177.796 175.900 0.088 0.000 1.146 128 Y CA 0.623 58.764 58.100 0.068 0.000 1.283 128 Y CB 1.070 39.550 38.460 0.033 0.000 1.090 128 Y HN 0.456 nan 8.280 nan 0.000 0.526 129 G N 0.609 109.597 108.800 0.313 0.000 2.498 129 G HA2 -0.325 3.609 3.960 -0.043 0.000 0.229 129 G HA3 -0.325 3.609 3.960 -0.043 0.000 0.229 129 G C -0.092 174.854 174.900 0.077 0.000 1.156 129 G CA 0.526 45.765 45.100 0.232 0.000 0.680 129 G HN 0.516 nan 8.290 nan 0.000 0.512 130 D N -1.915 118.351 120.400 -0.222 0.000 2.599 130 D HA 0.580 5.195 4.640 -0.043 0.000 0.252 130 D C 0.551 176.381 176.300 -0.784 0.000 1.232 130 D CA -0.350 53.236 54.000 -0.691 0.000 0.819 130 D CB 0.143 40.762 40.800 -0.302 0.000 1.401 130 D HN 0.257 nan 8.370 nan 0.000 0.429 131 F N 1.068 120.339 119.950 -1.131 0.000 2.134 131 F HA 0.081 4.584 4.527 -0.040 0.000 0.299 131 F C 2.130 177.737 175.800 -0.323 0.000 1.097 131 F CA 2.332 59.885 58.000 -0.744 0.000 1.264 131 F CB -0.345 38.274 39.000 -0.635 0.000 1.001 131 F HN 0.526 nan 8.300 nan 0.000 0.479 132 G N -0.342 108.346 108.800 -0.187 0.000 2.432 132 G HA2 -0.301 3.634 3.960 -0.043 0.000 0.219 132 G HA3 -0.301 3.634 3.960 -0.043 0.000 0.219 132 G C 1.593 176.360 174.900 -0.221 0.000 1.135 132 G CA 0.980 45.972 45.100 -0.179 0.000 0.767 132 G HN 0.300 nan 8.290 nan 0.000 0.550 133 K N 1.054 121.334 120.400 -0.200 0.000 2.062 133 K HA 0.255 4.550 4.320 -0.043 0.000 0.205 133 K C 2.671 179.118 176.600 -0.255 0.000 1.051 133 K CA 1.294 57.476 56.287 -0.175 0.000 0.941 133 K CB -0.584 31.867 32.500 -0.082 0.000 0.719 133 K HN 0.126 nan 8.250 nan 0.000 0.440 134 A N 0.463 123.141 122.820 -0.236 0.000 1.933 134 A HA -0.114 4.180 4.320 -0.043 0.000 0.218 134 A C 2.124 179.517 177.584 -0.317 0.000 1.175 134 A CA 1.886 53.803 52.037 -0.199 0.000 0.628 134 A CB -0.992 18.039 19.000 0.052 0.000 0.814 134 A HN 0.267 nan 8.150 nan 0.000 0.444 135 V N -2.548 117.106 119.914 -0.434 0.000 3.141 135 V HA -0.151 3.943 4.120 -0.043 0.000 0.265 135 V C 1.524 177.469 176.094 -0.248 0.000 1.126 135 V CA 1.854 63.932 62.300 -0.371 0.000 1.141 135 V CB -1.035 30.508 31.823 -0.466 0.000 0.743 135 V HN 0.632 nan 8.190 nan 0.000 0.492 136 Q N 0.268 119.915 119.800 -0.256 0.000 2.365 136 Q HA 0.192 4.506 4.340 -0.043 0.000 0.203 136 Q C -0.076 175.784 176.000 -0.233 0.000 0.929 136 Q CA 0.146 55.827 55.803 -0.204 0.000 0.948 136 Q CB 0.216 28.846 28.738 -0.179 0.000 1.043 136 Q HN 0.659 nan 8.270 nan 0.000 0.505 137 Q N -0.363 119.259 119.800 -0.296 0.000 2.377 137 Q HA 0.238 4.552 4.340 -0.043 0.000 0.271 137 Q C -2.066 173.851 176.000 -0.138 0.000 1.077 137 Q CA -2.408 53.209 55.803 -0.311 0.000 0.820 137 Q CB 1.196 29.509 28.738 -0.709 0.000 1.347 137 Q HN -0.139 nan 8.270 nan 0.000 0.444 138 P HA -0.122 nan 4.420 nan 0.000 0.220 138 P C 0.151 177.477 177.300 0.042 0.000 1.148 138 P CA 1.323 64.423 63.100 -0.001 0.000 0.803 138 P CB 0.309 32.021 31.700 0.019 0.000 0.782 139 D N -1.725 118.734 120.400 0.099 0.000 2.755 139 D HA 0.159 4.773 4.640 -0.043 0.000 0.257 139 D C 1.421 177.904 176.300 0.305 0.000 1.291 139 D CA -0.468 53.647 54.000 0.191 0.000 0.836 139 D CB -0.847 40.085 40.800 0.219 0.000 1.059 139 D HN 0.029 nan 8.370 nan 0.000 0.486 140 G N 0.051 108.964 108.800 0.188 0.000 2.453 140 G HA2 0.160 4.094 3.960 -0.043 0.000 0.215 140 G HA3 0.160 4.094 3.960 -0.043 0.000 0.215 140 G C 0.606 175.696 174.900 0.317 0.000 1.147 140 G CA 0.132 45.372 45.100 0.233 0.000 0.802 140 G HN 0.280 nan 8.290 nan 0.000 0.535 141 L N -0.009 121.363 121.223 0.247 0.000 2.319 141 L HA 0.750 5.064 4.340 -0.043 0.000 0.267 141 L C -0.594 176.330 176.870 0.090 0.000 1.011 141 L CA -1.145 53.850 54.840 0.258 0.000 0.818 141 L CB 2.395 44.504 42.059 0.083 0.000 1.316 141 L HN 0.044 nan 8.230 nan 0.000 0.432 142 A N 1.890 124.680 122.820 -0.050 0.000 2.335 142 A HA 0.723 5.017 4.320 -0.043 0.000 0.304 142 A C -1.091 176.347 177.584 -0.242 0.000 1.118 142 A CA -0.435 51.355 52.037 -0.412 0.000 0.757 142 A CB 1.479 19.944 19.000 -0.892 0.000 1.188 142 A HN 0.334 nan 8.150 nan 0.000 0.460 143 V N 3.356 122.972 119.914 -0.496 0.000 2.384 143 V HA 0.361 4.456 4.120 -0.043 0.000 0.287 143 V C -0.486 175.421 176.094 -0.312 0.000 1.020 143 V CA -0.525 61.479 62.300 -0.494 0.000 0.850 143 V CB 1.330 32.484 31.823 -1.116 0.000 0.987 143 V HN 0.798 nan 8.190 nan 0.000 0.436 144 L N 5.307 126.502 121.223 -0.047 0.000 2.261 144 L HA 0.752 5.066 4.340 -0.043 0.000 0.289 144 L C 0.619 177.555 176.870 0.110 0.000 1.059 144 L CA 0.408 55.256 54.840 0.013 0.000 0.816 144 L CB 0.625 42.719 42.059 0.059 0.000 1.191 144 L HN 0.715 nan 8.230 nan 0.000 0.431 145 G N 6.392 115.285 108.800 0.154 0.000 2.343 145 G HA2 0.633 4.568 3.960 -0.043 0.000 0.319 145 G HA3 0.633 4.568 3.960 -0.043 0.000 0.319 145 G C -0.886 173.975 174.900 -0.065 0.000 1.126 145 G CA -0.430 44.790 45.100 0.200 0.000 0.889 145 G HN 0.584 nan 8.290 nan 0.000 0.457 146 I N 1.679 122.194 120.570 -0.092 0.000 2.499 146 I HA 0.309 4.454 4.170 -0.043 0.000 0.288 146 I C -0.808 175.216 176.117 -0.154 0.000 1.048 146 I CA -0.672 60.544 61.300 -0.141 0.000 1.062 146 I CB 2.067 40.053 38.000 -0.023 0.000 1.238 146 I HN 0.246 nan 8.210 nan 0.000 0.426 147 F N 5.832 125.755 119.950 -0.044 0.000 2.418 147 F HA 0.396 4.897 4.527 -0.043 0.000 0.341 147 F C -0.022 175.724 175.800 -0.089 0.000 1.120 147 F CA -0.357 57.531 58.000 -0.187 0.000 1.232 147 F CB 0.593 39.119 39.000 -0.790 0.000 1.175 147 F HN 0.143 nan 8.300 nan 0.000 0.569 148 L N 2.977 124.343 121.223 0.238 0.000 2.341 148 L HA 0.458 4.773 4.340 -0.043 0.000 0.278 148 L C -0.343 176.673 176.870 0.243 0.000 1.005 148 L CA -0.781 54.183 54.840 0.207 0.000 0.818 148 L CB 1.755 43.949 42.059 0.225 0.000 1.259 148 L HN 0.590 nan 8.230 nan 0.000 0.418 149 K N 1.687 122.208 120.400 0.202 0.000 2.267 149 K HA 0.799 5.094 4.320 -0.043 0.000 0.246 149 K C -1.226 175.431 176.600 0.095 0.000 0.954 149 K CA -0.905 55.503 56.287 0.200 0.000 0.824 149 K CB 2.051 34.695 32.500 0.240 0.000 1.167 149 K HN 0.173 nan 8.250 nan 0.000 0.431 150 V N 2.072 122.022 119.914 0.060 0.000 2.385 150 V HA 0.446 4.541 4.120 -0.043 0.000 0.269 150 V C 0.475 176.579 176.094 0.017 0.000 1.043 150 V CA 0.573 62.881 62.300 0.015 0.000 0.906 150 V CB 0.273 32.094 31.823 -0.003 0.000 0.995 150 V HN 1.108 nan 8.190 nan 0.000 0.467 151 G N 3.634 112.439 108.800 0.008 0.000 3.454 151 G HA2 0.210 4.144 3.960 -0.043 0.000 0.162 151 G HA3 0.210 4.144 3.960 -0.043 0.000 0.162 151 G C -0.120 174.780 174.900 0.001 0.000 1.223 151 G CA -0.097 45.008 45.100 0.009 0.000 1.394 151 G HN 0.523 nan 8.290 nan 0.000 0.709 152 S N 0.876 116.580 115.700 0.007 0.000 2.585 152 S HA 0.594 5.038 4.470 -0.043 0.000 0.273 152 S C 0.655 175.255 174.600 0.000 0.000 1.339 152 S CA 0.180 58.382 58.200 0.004 0.000 1.028 152 S CB 1.264 64.470 63.200 0.010 0.000 0.906 152 S HN 1.086 nan 8.310 nan 0.000 0.528 153 A N 1.747 124.565 122.820 -0.003 0.000 2.445 153 A HA 0.360 4.654 4.320 -0.043 0.000 0.242 153 A C 0.181 177.772 177.584 0.013 0.000 1.075 153 A CA -0.143 51.891 52.037 -0.005 0.000 0.777 153 A CB -0.005 18.991 19.000 -0.005 0.000 1.013 153 A HN 0.593 nan 8.150 nan 0.000 0.493 154 K N 2.907 123.320 120.400 0.022 0.000 2.266 154 K HA 0.423 4.718 4.320 -0.043 0.000 0.274 154 K C -2.232 174.408 176.600 0.065 0.000 1.090 154 K CA -2.039 54.277 56.287 0.049 0.000 0.925 154 K CB 0.927 33.469 32.500 0.069 0.000 1.225 154 K HN 0.299 nan 8.250 nan 0.000 0.458 155 P HA -0.100 nan 4.420 nan 0.000 0.218 155 P C 0.833 178.193 177.300 0.101 0.000 1.148 155 P CA 1.044 64.183 63.100 0.064 0.000 0.822 155 P CB 0.297 32.024 31.700 0.045 0.000 0.784 156 G N -0.852 108.017 108.800 0.114 0.000 2.679 156 G HA2 -0.150 3.784 3.960 -0.043 0.000 0.212 156 G HA3 -0.150 3.784 3.960 -0.043 0.000 0.212 156 G C 1.220 176.315 174.900 0.325 0.000 1.137 156 G CA 0.105 45.302 45.100 0.162 0.000 0.787 156 G HN 0.235 nan 8.290 nan 0.000 0.534 157 L N -0.349 121.037 121.223 0.272 0.000 2.477 157 L HA 0.312 4.627 4.340 -0.043 0.000 0.220 157 L C 2.419 179.436 176.870 0.245 0.000 1.106 157 L CA 0.848 55.872 54.840 0.307 0.000 0.851 157 L CB 0.151 42.330 42.059 0.200 0.000 0.994 157 L HN 0.145 nan 8.230 nan 0.000 0.462 158 Q N 0.428 120.343 119.800 0.192 0.000 2.124 158 Q HA -0.260 4.055 4.340 -0.043 0.000 0.202 158 Q C 2.219 178.315 176.000 0.160 0.000 0.977 158 Q CA 1.924 57.805 55.803 0.131 0.000 0.850 158 Q CB -0.138 28.656 28.738 0.094 0.000 0.901 158 Q HN 0.476 nan 8.270 nan 0.000 0.429 159 K N -1.172 119.378 120.400 0.250 0.000 2.097 159 K HA -0.098 4.197 4.320 -0.043 0.000 0.206 159 K C 1.790 178.579 176.600 0.314 0.000 1.049 159 K CA 1.275 57.729 56.287 0.278 0.000 0.933 159 K CB -0.016 32.715 32.500 0.385 0.000 0.717 159 K HN 0.108 nan 8.250 nan 0.000 0.442 160 V N 0.658 120.733 119.914 0.268 0.000 2.270 160 V HA -0.239 3.855 4.120 -0.043 0.000 0.245 160 V C 2.257 178.299 176.094 -0.087 0.000 1.043 160 V CA 1.818 64.144 62.300 0.044 0.000 1.014 160 V CB -0.411 31.440 31.823 0.047 0.000 0.645 160 V HN 0.383 nan 8.190 nan 0.000 0.447 161 V N -1.272 118.643 119.914 0.001 0.000 2.407 161 V HA -0.232 3.863 4.120 -0.043 0.000 0.248 161 V C 2.072 178.132 176.094 -0.056 0.000 1.055 161 V CA 2.291 64.561 62.300 -0.049 0.000 1.049 161 V CB -1.030 30.786 31.823 -0.012 0.000 0.662 161 V HN 0.440 nan 8.190 nan 0.000 0.455 162 D N 1.133 121.535 120.400 0.004 0.000 2.228 162 D HA -0.131 4.484 4.640 -0.043 0.000 0.203 162 D C 2.026 178.320 176.300 -0.009 0.000 0.988 162 D CA 2.032 56.038 54.000 0.010 0.000 0.864 162 D CB -0.117 40.715 40.800 0.053 0.000 0.928 162 D HN 0.704 nan 8.370 nan 0.000 0.469 163 V N -2.354 117.541 119.914 -0.032 0.000 3.660 163 V HA 0.152 4.246 4.120 -0.043 0.000 0.276 163 V C 2.036 178.027 176.094 -0.171 0.000 1.317 163 V CA 0.111 62.376 62.300 -0.059 0.000 1.097 163 V CB -0.445 31.389 31.823 0.020 0.000 0.863 163 V HN 0.041 nan 8.190 nan 0.000 0.438 164 L N 0.241 121.320 121.223 -0.240 0.000 2.191 164 L HA -0.106 4.208 4.340 -0.043 0.000 0.212 164 L C 2.407 179.169 176.870 -0.180 0.000 1.103 164 L CA 1.946 56.606 54.840 -0.300 0.000 0.769 164 L CB -0.688 41.157 42.059 -0.357 0.000 0.908 164 L HN 0.349 nan 8.230 nan 0.000 0.438 165 D N -0.197 120.132 120.400 -0.118 0.000 2.265 165 D HA -0.150 4.465 4.640 -0.043 0.000 0.208 165 D C 2.213 178.471 176.300 -0.069 0.000 0.977 165 D CA 1.361 55.315 54.000 -0.077 0.000 0.871 165 D CB 0.171 40.939 40.800 -0.053 0.000 0.925 165 D HN 0.338 nan 8.370 nan 0.000 0.485 166 S N -0.535 115.118 115.700 -0.079 0.000 2.548 166 S HA -0.006 4.438 4.470 -0.043 0.000 0.215 166 S C 1.370 175.927 174.600 -0.071 0.000 0.976 166 S CA -0.212 57.951 58.200 -0.062 0.000 0.908 166 S CB -0.375 62.796 63.200 -0.049 0.000 0.781 166 S HN 0.405 nan 8.310 nan 0.000 0.519 167 I N -2.039 118.471 120.570 -0.100 0.000 3.176 167 I HA 0.517 4.662 4.170 -0.043 0.000 0.339 167 I C 1.045 177.117 176.117 -0.075 0.000 1.505 167 I CA -0.757 60.487 61.300 -0.093 0.000 0.969 167 I CB 0.474 38.397 38.000 -0.129 0.000 1.636 167 I HN -0.056 nan 8.210 nan 0.000 0.523 168 K N 1.706 122.071 120.400 -0.058 0.000 2.057 168 K HA -0.057 4.237 4.320 -0.043 0.000 0.207 168 K C 0.722 177.310 176.600 -0.020 0.000 1.049 168 K CA 1.895 58.157 56.287 -0.041 0.000 0.931 168 K CB 0.079 32.561 32.500 -0.031 0.000 0.714 168 K HN 0.693 nan 8.250 nan 0.000 0.440 169 T N -1.435 113.108 114.554 -0.017 0.000 2.932 169 T HA 0.242 4.566 4.350 -0.043 0.000 0.289 169 T C -0.664 174.030 174.700 -0.010 0.000 1.039 169 T CA -1.091 61.005 62.100 -0.007 0.000 1.024 169 T CB 1.886 70.750 68.868 -0.007 0.000 1.090 169 T HN 0.091 nan 8.240 nan 0.000 0.496 170 K N 0.438 120.833 120.400 -0.009 0.000 2.504 170 K HA 0.242 4.536 4.320 -0.043 0.000 0.278 170 K C 1.440 178.022 176.600 -0.030 0.000 1.025 170 K CA 1.505 57.776 56.287 -0.027 0.000 1.093 170 K CB -0.748 31.723 32.500 -0.048 0.000 0.873 170 K HN 1.159 nan 8.250 nan 0.000 0.483 171 G N 3.060 111.842 108.800 -0.031 0.000 2.195 171 G HA2 -0.215 3.720 3.960 -0.043 0.000 0.246 171 G HA3 -0.215 3.720 3.960 -0.043 0.000 0.246 171 G C -0.246 174.639 174.900 -0.025 0.000 0.984 171 G CA -0.087 44.996 45.100 -0.028 0.000 0.633 171 G HN 0.552 nan 8.290 nan 0.000 0.525 172 K N 1.466 121.850 120.400 -0.026 0.000 2.298 172 K HA 0.547 4.842 4.320 -0.043 0.000 0.280 172 K C 0.530 177.107 176.600 -0.037 0.000 1.032 172 K CA 0.627 56.896 56.287 -0.030 0.000 0.958 172 K CB 1.483 33.963 32.500 -0.034 0.000 0.978 172 K HN 0.704 nan 8.250 nan 0.000 0.472 173 S N 0.402 116.079 115.700 -0.038 0.000 2.632 173 S HA 0.879 5.323 4.470 -0.043 0.000 0.289 173 S C -1.034 173.541 174.600 -0.042 0.000 1.115 173 S CA -0.852 57.320 58.200 -0.047 0.000 0.889 173 S CB 2.250 65.427 63.200 -0.039 0.000 1.116 173 S HN 0.615 nan 8.310 nan 0.000 0.486 174 A N 0.625 123.418 122.820 -0.045 0.000 2.587 174 A HA 0.684 4.978 4.320 -0.043 0.000 0.293 174 A C -1.172 176.423 177.584 0.017 0.000 1.087 174 A CA -0.755 51.272 52.037 -0.016 0.000 0.692 174 A CB 1.109 20.098 19.000 -0.019 0.000 1.291 174 A HN 0.942 nan 8.150 nan 0.000 0.407 175 D N -0.396 120.025 120.400 0.034 0.000 2.455 175 D HA 0.351 4.965 4.640 -0.043 0.000 0.241 175 D C -0.841 175.547 176.300 0.147 0.000 1.138 175 D CA 1.107 55.139 54.000 0.054 0.000 0.877 175 D CB 0.177 40.990 40.800 0.022 0.000 1.187 175 D HN 0.305 nan 8.370 nan 0.000 0.451 176 F N 3.369 123.269 119.950 -0.084 0.000 2.664 176 F HA 0.186 4.694 4.527 -0.031 0.000 0.353 176 F C -0.361 175.395 175.800 -0.074 0.000 1.498 176 F CA -0.462 57.483 58.000 -0.092 0.000 1.109 176 F CB 0.278 39.183 39.000 -0.157 0.000 1.728 176 F HN 0.273 nan 8.300 nan 0.000 0.580 177 T N -1.996 112.469 114.554 -0.149 0.000 2.874 177 T HA 0.301 4.626 4.350 -0.043 0.000 0.281 177 T C 0.547 175.148 174.700 -0.166 0.000 0.994 177 T CA -0.235 61.789 62.100 -0.126 0.000 1.015 177 T CB 1.055 69.883 68.868 -0.067 0.000 1.028 177 T HN 0.451 nan 8.240 nan 0.000 0.523 178 N N -1.320 117.336 118.700 -0.073 0.000 2.714 178 N HA -0.185 4.529 4.740 -0.043 0.000 0.250 178 N C -0.971 174.519 175.510 -0.034 0.000 1.117 178 N CA 0.419 53.444 53.050 -0.042 0.000 0.719 178 N CB -1.667 36.788 38.487 -0.053 0.000 1.081 178 N HN 0.636 nan 8.380 nan 0.000 0.557 179 F N 1.532 121.393 119.950 -0.148 0.000 2.410 179 F HA 0.340 4.846 4.527 -0.035 0.000 0.348 179 F C 0.242 176.133 175.800 0.152 0.000 1.106 179 F CA -0.981 56.990 58.000 -0.048 0.000 1.163 179 F CB 0.789 39.758 39.000 -0.051 0.000 1.129 179 F HN -0.048 nan 8.300 nan 0.000 0.516 180 D N 8.453 128.385 120.400 -0.779 0.000 2.412 180 D HA 0.281 4.895 4.640 -0.043 0.000 0.224 180 D C -1.827 174.159 176.300 -0.522 0.000 1.093 180 D CA -2.399 51.349 54.000 -0.419 0.000 0.850 180 D CB 1.755 42.404 40.800 -0.253 0.000 1.046 180 D HN 0.289 nan 8.370 nan 0.000 0.507 181 P HA -0.036 nan 4.420 nan 0.000 0.229 181 P C 1.090 178.450 177.300 0.100 0.000 1.160 181 P CA 0.310 63.455 63.100 0.075 0.000 0.777 181 P CB 0.489 32.219 31.700 0.048 0.000 0.814 182 R N 0.014 120.583 120.500 0.116 0.000 2.170 182 R HA -0.065 4.250 4.340 -0.043 0.000 0.242 182 R C 2.425 178.751 176.300 0.044 0.000 1.145 182 R CA 1.480 57.651 56.100 0.119 0.000 0.984 182 R CB -1.164 29.180 30.300 0.074 0.000 0.869 182 R HN 0.242 nan 8.270 nan 0.000 0.455 183 G N 0.160 108.952 108.800 -0.013 0.000 2.776 183 G HA2 -0.073 3.861 3.960 -0.043 0.000 0.209 183 G HA3 -0.073 3.861 3.960 -0.043 0.000 0.209 183 G C 1.076 176.019 174.900 0.073 0.000 1.145 183 G CA 0.074 45.179 45.100 0.008 0.000 0.791 183 G HN 0.180 nan 8.290 nan 0.000 0.530 184 L N -0.091 121.185 121.223 0.089 0.000 2.640 184 L HA 0.394 4.709 4.340 -0.043 0.000 0.230 184 L C 0.421 177.334 176.870 0.072 0.000 1.123 184 L CA -0.159 54.744 54.840 0.106 0.000 0.900 184 L CB 0.169 42.273 42.059 0.075 0.000 1.146 184 L HN 0.057 nan 8.230 nan 0.000 0.484 185 L N 1.429 122.685 121.223 0.056 0.000 2.334 185 L HA 0.405 4.719 4.340 -0.043 0.000 0.277 185 L C -1.854 175.028 176.870 0.020 0.000 1.075 185 L CA -1.851 53.007 54.840 0.031 0.000 0.804 185 L CB 0.823 42.890 42.059 0.012 0.000 1.174 185 L HN -0.145 nan 8.230 nan 0.000 0.438 186 P HA 0.132 nan 4.420 nan 0.000 0.277 186 P C 0.074 177.366 177.300 -0.014 0.000 1.276 186 P CA -0.396 62.706 63.100 0.003 0.000 0.788 186 P CB 1.065 32.765 31.700 -0.001 0.000 1.114 187 E N -0.710 119.479 120.200 -0.018 0.000 2.047 187 E HA -0.062 4.263 4.350 -0.043 0.000 0.191 187 E C 0.777 177.353 176.600 -0.041 0.000 0.987 187 E CA 0.981 57.365 56.400 -0.027 0.000 0.799 187 E CB -0.146 29.538 29.700 -0.027 0.000 0.752 187 E HN 0.316 nan 8.360 nan 0.000 0.449 188 S N -0.228 115.439 115.700 -0.055 0.000 2.554 188 S HA 0.229 4.674 4.470 -0.043 0.000 0.278 188 S C 0.478 175.037 174.600 -0.068 0.000 1.242 188 S CA -0.500 57.654 58.200 -0.076 0.000 1.051 188 S CB 0.661 63.788 63.200 -0.122 0.000 0.986 188 S HN 0.157 nan 8.310 nan 0.000 0.502 189 L N 2.725 123.918 121.223 -0.050 0.000 2.700 189 L HA 0.263 4.577 4.340 -0.043 0.000 0.234 189 L C -0.089 176.816 176.870 0.058 0.000 1.156 189 L CA -0.240 54.597 54.840 -0.005 0.000 0.946 189 L CB -0.079 41.979 42.059 -0.002 0.000 1.216 189 L HN 0.538 nan 8.230 nan 0.000 0.493 190 D N 1.427 121.785 120.400 -0.070 0.000 2.525 190 D HA 0.106 4.720 4.640 -0.043 0.000 0.235 190 D C -0.438 175.776 176.300 -0.143 0.000 1.137 190 D CA 0.936 54.820 54.000 -0.194 0.000 0.868 190 D CB 0.462 40.917 40.800 -0.575 0.000 1.180 190 D HN 0.143 nan 8.370 nan 0.000 0.465 191 Y N -0.982 119.264 120.300 -0.090 0.000 2.638 191 Y HA 0.598 5.123 4.550 -0.042 0.000 0.335 191 Y C -1.509 174.382 175.900 -0.015 0.000 1.155 191 Y CA -1.489 56.568 58.100 -0.071 0.000 1.046 191 Y CB 0.940 39.404 38.460 0.006 0.000 1.303 191 Y HN 0.230 nan 8.280 nan 0.000 0.460 192 W N 1.029 122.586 121.300 0.429 0.000 2.570 192 W HA 0.630 5.263 4.660 -0.044 0.000 0.337 192 W C -0.672 176.093 176.519 0.411 0.000 1.067 192 W CA -0.744 56.800 57.345 0.331 0.000 1.229 192 W CB 2.257 31.876 29.460 0.264 0.000 1.355 192 W HN 0.730 nan 8.180 nan 0.000 0.555 193 T N 2.435 117.336 114.554 0.578 0.000 2.933 193 T HA 0.656 4.981 4.350 -0.043 0.000 0.305 193 T C -1.652 173.304 174.700 0.426 0.000 1.092 193 T CA -0.224 62.136 62.100 0.433 0.000 1.008 193 T CB 1.359 70.435 68.868 0.346 0.000 1.102 193 T HN 0.333 nan 8.240 nan 0.000 0.469 194 Y N 1.756 122.188 120.300 0.220 0.000 2.656 194 Y HA 0.783 5.307 4.550 -0.043 0.000 0.334 194 Y C -3.275 172.749 175.900 0.208 0.000 1.179 194 Y CA -2.626 55.581 58.100 0.178 0.000 1.050 194 Y CB 0.543 39.092 38.460 0.149 0.000 1.308 194 Y HN 0.396 nan 8.280 nan 0.000 0.456 195 P HA 0.527 nan 4.420 nan 0.000 0.293 195 P C -0.476 176.913 177.300 0.149 0.000 1.300 195 P CA 0.340 63.473 63.100 0.056 0.000 0.792 195 P CB 1.898 33.664 31.700 0.109 0.000 0.925 196 G N 1.765 110.647 108.800 0.136 0.000 3.039 196 G HA2 0.641 4.576 3.960 -0.043 0.000 0.202 196 G HA3 0.641 4.576 3.960 -0.043 0.000 0.202 196 G C -0.977 174.093 174.900 0.285 0.000 1.151 196 G CA -0.350 44.939 45.100 0.315 0.000 0.836 196 G HN 0.646 nan 8.290 nan 0.000 0.598 197 S N -1.322 114.620 115.700 0.402 0.000 2.697 197 S HA 0.710 5.155 4.470 -0.043 0.000 0.289 197 S C -0.465 174.357 174.600 0.370 0.000 1.149 197 S CA -0.747 57.619 58.200 0.276 0.000 0.850 197 S CB 1.130 64.440 63.200 0.183 0.000 1.151 197 S HN 0.634 nan 8.310 nan 0.000 0.491 198 L N 1.627 122.970 121.223 0.200 0.000 2.483 198 L HA 0.211 4.526 4.340 -0.043 0.000 0.276 198 L C 1.811 178.806 176.870 0.208 0.000 1.213 198 L CA 0.180 55.141 54.840 0.202 0.000 0.843 198 L CB 0.425 42.523 42.059 0.066 0.000 1.107 198 L HN 1.095 nan 8.230 nan 0.000 0.487 199 T N -3.416 111.304 114.554 0.276 0.000 3.086 199 T HA 0.070 4.395 4.350 -0.043 0.000 0.250 199 T C 0.566 175.366 174.700 0.167 0.000 1.074 199 T CA 0.126 62.367 62.100 0.235 0.000 0.988 199 T CB -0.239 68.783 68.868 0.256 0.000 0.988 199 T HN 0.726 nan 8.240 nan 0.000 0.530 200 T N -0.607 113.908 114.554 -0.065 0.000 2.924 200 T HA 0.629 4.953 4.350 -0.043 0.000 0.291 200 T C -3.340 170.796 174.700 -0.940 0.000 1.045 200 T CA -2.559 59.169 62.100 -0.619 0.000 1.015 200 T CB 1.534 70.155 68.868 -0.411 0.000 1.103 200 T HN -0.227 nan 8.240 nan 0.000 0.496 201 P HA 0.098 nan 4.420 nan 0.000 0.261 201 P C -1.693 174.994 177.300 -1.023 0.000 1.173 201 P CA -0.831 61.170 63.100 -1.831 0.000 0.760 201 P CB 0.050 29.963 31.700 -2.979 0.000 0.783 202 P HA 0.131 nan 4.420 nan 0.000 0.257 202 P C 0.185 177.268 177.300 -0.361 0.000 1.325 202 P CA 0.099 62.843 63.100 -0.593 0.000 0.850 202 P CB 0.065 31.675 31.700 -0.151 0.000 1.324 203 L N -2.652 118.368 121.223 -0.337 0.000 4.040 203 L HA -0.206 4.108 4.340 -0.043 0.000 0.410 203 L C 0.294 177.141 176.870 -0.039 0.000 1.187 203 L CA 0.088 54.838 54.840 -0.150 0.000 0.956 203 L CB -2.265 39.717 42.059 -0.127 0.000 2.022 203 L HN 0.085 nan 8.230 nan 0.000 0.897 204 L N 0.783 121.978 121.223 -0.047 0.000 2.456 204 L HA 0.038 4.352 4.340 -0.043 0.000 0.272 204 L C 1.250 178.125 176.870 0.009 0.000 1.189 204 L CA 0.419 55.246 54.840 -0.022 0.000 0.846 204 L CB 0.258 42.284 42.059 -0.055 0.000 1.111 204 L HN 0.127 nan 8.230 nan 0.000 0.475 205 E N 2.371 122.581 120.200 0.017 0.000 2.028 205 E HA 0.077 4.402 4.350 -0.043 0.000 0.275 205 E C 0.182 176.793 176.600 0.017 0.000 1.171 205 E CA -0.232 56.193 56.400 0.042 0.000 1.186 205 E CB 0.116 29.846 29.700 0.051 0.000 1.256 205 E HN 0.730 nan 8.360 nan 0.000 0.474 206 C N -1.292 118.010 119.300 0.002 0.000 3.525 206 C HA 0.403 4.838 4.460 -0.043 0.000 0.289 206 C C 0.405 175.378 174.990 -0.029 0.000 1.496 206 C CA -0.605 58.397 59.018 -0.027 0.000 1.804 206 C CB -0.834 26.860 27.740 -0.077 0.000 2.708 206 C HN 0.139 nan 8.230 nan 0.000 0.642 207 V N 2.224 122.109 119.914 -0.049 0.000 2.459 207 V HA 0.445 4.539 4.120 -0.043 0.000 0.295 207 V C 0.082 176.047 176.094 -0.215 0.000 1.029 207 V CA 0.316 62.497 62.300 -0.197 0.000 0.874 207 V CB 1.785 33.376 31.823 -0.387 0.000 0.985 207 V HN 0.428 nan 8.190 nan 0.000 0.438 208 T N 4.681 119.076 114.554 -0.265 0.000 2.739 208 T HA 0.256 4.580 4.350 -0.043 0.000 0.298 208 T C -0.461 173.991 174.700 -0.413 0.000 0.929 208 T CA -0.005 61.937 62.100 -0.264 0.000 1.014 208 T CB -0.052 68.680 68.868 -0.225 0.000 0.914 208 T HN 0.555 nan 8.240 nan 0.000 0.509 209 W N 3.613 124.692 121.300 -0.369 0.000 2.287 209 W HA 0.528 5.160 4.660 -0.047 0.000 0.313 209 W C 0.060 176.445 176.519 -0.224 0.000 1.267 209 W CA -0.769 56.359 57.345 -0.362 0.000 1.201 209 W CB 0.483 29.565 29.460 -0.630 0.000 1.196 209 W HN 0.467 nan 8.180 nan 0.000 0.536 210 I N 4.803 125.401 120.570 0.047 0.000 2.466 210 I HA 0.200 4.345 4.170 -0.043 0.000 0.279 210 I C -0.843 175.337 176.117 0.105 0.000 1.033 210 I CA -0.842 60.455 61.300 -0.005 0.000 1.123 210 I CB 0.849 38.674 38.000 -0.292 0.000 1.237 210 I HN -0.083 nan 8.210 nan 0.000 0.460 211 V N 6.884 126.937 119.914 0.232 0.000 2.347 211 V HA 0.364 4.459 4.120 -0.043 0.000 0.280 211 V C 0.400 176.652 176.094 0.263 0.000 1.021 211 V CA -0.591 61.812 62.300 0.171 0.000 0.847 211 V CB 1.608 33.499 31.823 0.114 0.000 0.990 211 V HN 0.503 nan 8.190 nan 0.000 0.444 212 L N 5.217 126.495 121.223 0.093 0.000 2.456 212 L HA 0.189 4.503 4.340 -0.043 0.000 0.272 212 L C 1.704 178.639 176.870 0.109 0.000 1.189 212 L CA -0.194 54.684 54.840 0.064 0.000 0.846 212 L CB 0.613 42.674 42.059 0.003 0.000 1.111 212 L HN 0.787 nan 8.230 nan 0.000 0.475 213 K N 1.790 122.110 120.400 -0.133 0.000 2.062 213 K HA -0.090 4.205 4.320 -0.043 0.000 0.205 213 K C 0.668 177.282 176.600 0.023 0.000 1.051 213 K CA 0.814 56.969 56.287 -0.218 0.000 0.941 213 K CB 0.044 32.068 32.500 -0.794 0.000 0.719 213 K HN 0.555 nan 8.250 nan 0.000 0.440 214 E N 3.053 123.226 120.200 -0.044 0.000 2.223 214 E HA 0.152 4.476 4.350 -0.043 0.000 0.282 214 E C -2.208 174.422 176.600 0.050 0.000 1.046 214 E CA -2.983 53.416 56.400 -0.002 0.000 0.857 214 E CB 0.724 30.393 29.700 -0.051 0.000 1.055 214 E HN 0.130 nan 8.360 nan 0.000 0.409 215 P HA 0.108 nan 4.420 nan 0.000 0.274 215 P C -0.150 177.186 177.300 0.060 0.000 1.246 215 P CA -0.205 62.927 63.100 0.053 0.000 0.795 215 P CB 0.640 32.348 31.700 0.013 0.000 1.006 216 I N -2.188 118.425 120.570 0.071 0.000 2.577 216 I HA 0.504 4.648 4.170 -0.043 0.000 0.300 216 I C 0.153 176.320 176.117 0.082 0.000 0.990 216 I CA -0.643 60.702 61.300 0.074 0.000 1.283 216 I CB 1.498 39.549 38.000 0.085 0.000 1.411 216 I HN 0.151 nan 8.210 nan 0.000 0.515 217 S N 4.440 120.180 115.700 0.065 0.000 2.480 217 S HA 0.689 5.134 4.470 -0.043 0.000 0.286 217 S C -0.400 174.221 174.600 0.035 0.000 1.180 217 S CA -0.532 57.700 58.200 0.054 0.000 1.075 217 S CB 0.991 64.217 63.200 0.043 0.000 0.996 217 S HN 0.762 nan 8.310 nan 0.000 0.487 218 V N 2.578 122.498 119.914 0.011 0.000 3.074 218 V HA 0.912 5.007 4.120 -0.043 0.000 0.314 218 V C 0.056 176.117 176.094 -0.054 0.000 1.117 218 V CA -0.801 61.477 62.300 -0.037 0.000 1.014 218 V CB 1.377 33.141 31.823 -0.098 0.000 1.057 218 V HN 0.956 nan 8.190 nan 0.000 0.438 219 S N 1.286 116.942 115.700 -0.073 0.000 2.652 219 S HA 0.370 4.814 4.470 -0.043 0.000 0.270 219 S C 1.088 175.628 174.600 -0.100 0.000 1.243 219 S CA 0.126 58.287 58.200 -0.066 0.000 0.999 219 S CB 1.196 64.365 63.200 -0.052 0.000 0.973 219 S HN 1.125 nan 8.310 nan 0.000 0.544 220 S N 1.168 116.824 115.700 -0.073 0.000 2.383 220 S HA -0.135 4.310 4.470 -0.043 0.000 0.229 220 S C 1.557 176.098 174.600 -0.098 0.000 1.030 220 S CA 1.601 59.755 58.200 -0.077 0.000 1.002 220 S CB -0.669 62.504 63.200 -0.045 0.000 0.829 220 S HN 0.829 nan 8.310 nan 0.000 0.467 221 E N 1.595 121.744 120.200 -0.085 0.000 2.106 221 E HA -0.107 4.218 4.350 -0.043 0.000 0.192 221 E C 2.301 178.823 176.600 -0.130 0.000 0.984 221 E CA 0.997 57.346 56.400 -0.085 0.000 0.806 221 E CB -0.268 29.397 29.700 -0.058 0.000 0.750 221 E HN 0.569 nan 8.360 nan 0.000 0.458 222 Q N -0.058 119.642 119.800 -0.166 0.000 2.050 222 Q HA -0.140 4.174 4.340 -0.043 0.000 0.202 222 Q C 2.459 178.178 176.000 -0.469 0.000 0.980 222 Q CA 1.842 57.490 55.803 -0.258 0.000 0.840 222 Q CB -0.238 28.354 28.738 -0.244 0.000 0.898 222 Q HN 0.410 nan 8.270 nan 0.000 0.424 223 V N -1.356 118.261 119.914 -0.495 0.000 2.515 223 V HA -0.174 3.920 4.120 -0.043 0.000 0.250 223 V C 1.925 177.808 176.094 -0.353 0.000 1.058 223 V CA 1.327 63.246 62.300 -0.634 0.000 1.064 223 V CB -0.583 30.993 31.823 -0.411 0.000 0.675 223 V HN 0.276 nan 8.190 nan 0.000 0.461 224 L N -0.238 120.867 121.223 -0.198 0.000 2.131 224 L HA -0.111 4.204 4.340 -0.043 0.000 0.210 224 L C 2.903 179.725 176.870 -0.080 0.000 1.092 224 L CA 1.913 56.696 54.840 -0.094 0.000 0.759 224 L CB -0.593 41.429 42.059 -0.061 0.000 0.903 224 L HN 0.297 nan 8.230 nan 0.000 0.435 225 K N -0.747 119.586 120.400 -0.111 0.000 2.148 225 K HA -0.126 4.168 4.320 -0.043 0.000 0.204 225 K C 2.088 178.673 176.600 -0.025 0.000 1.050 225 K CA 1.063 57.311 56.287 -0.064 0.000 0.942 225 K CB -0.123 32.335 32.500 -0.069 0.000 0.724 225 K HN 0.120 nan 8.250 nan 0.000 0.446 226 F N 1.542 121.261 119.950 -0.384 0.000 2.134 226 F HA -0.107 4.402 4.527 -0.031 0.000 0.299 226 F C 1.986 177.604 175.800 -0.303 0.000 1.097 226 F CA 1.156 58.762 58.000 -0.656 0.000 1.264 226 F CB -0.596 37.578 39.000 -1.378 0.000 1.001 226 F HN -0.052 nan 8.300 nan 0.000 0.479 227 R N 0.173 120.716 120.500 0.072 0.000 2.339 227 R HA -0.047 4.268 4.340 -0.043 0.000 0.199 227 R C 1.592 177.973 176.300 0.136 0.000 1.018 227 R CA 0.391 56.633 56.100 0.237 0.000 1.036 227 R CB -0.203 30.216 30.300 0.197 0.000 0.899 227 R HN 0.288 nan 8.270 nan 0.000 0.473 228 K N 0.340 120.780 120.400 0.067 0.000 2.379 228 K HA 0.118 4.412 4.320 -0.043 0.000 0.194 228 K C 0.495 177.110 176.600 0.025 0.000 1.031 228 K CA 0.057 56.364 56.287 0.034 0.000 1.037 228 K CB 0.266 32.767 32.500 0.002 0.000 0.824 228 K HN 0.081 nan 8.250 nan 0.000 0.516 229 L N 1.512 122.763 121.223 0.047 0.000 2.479 229 L HA -0.033 4.281 4.340 -0.043 0.000 0.270 229 L C 0.152 177.019 176.870 -0.004 0.000 1.236 229 L CA 0.376 55.237 54.840 0.035 0.000 0.823 229 L CB 0.179 42.307 42.059 0.115 0.000 1.098 229 L HN 0.167 nan 8.230 nan 0.000 0.500 230 N N -0.274 118.412 118.700 -0.023 0.000 2.269 230 N HA 0.260 4.975 4.740 -0.043 0.000 0.304 230 N C -0.041 175.456 175.510 -0.021 0.000 1.072 230 N CA -0.713 52.317 53.050 -0.033 0.000 0.802 230 N CB 1.638 40.134 38.487 0.015 0.000 1.348 230 N HN 0.343 nan 8.380 nan 0.000 0.484 231 F N 0.527 120.490 119.950 0.021 0.000 2.206 231 F HA -0.061 4.419 4.527 -0.077 0.000 0.298 231 F C 1.692 177.453 175.800 -0.064 0.000 1.090 231 F CA 0.339 58.320 58.000 -0.032 0.000 1.323 231 F CB -0.299 38.686 39.000 -0.025 0.000 1.028 231 F HN 0.489 nan 8.300 nan 0.000 0.492 232 N N 0.913 119.708 118.700 0.157 0.000 2.354 232 N HA 0.140 4.855 4.740 -0.043 0.000 0.246 232 N C 0.522 176.046 175.510 0.024 0.000 1.285 232 N CA 0.281 53.368 53.050 0.061 0.000 0.925 232 N CB 0.535 39.055 38.487 0.055 0.000 1.174 232 N HN 0.106 nan 8.380 nan 0.000 0.478 233 G N -0.799 108.001 108.800 -0.000 0.000 2.572 233 G HA2 0.079 4.013 3.960 -0.043 0.000 0.261 233 G HA3 0.079 4.013 3.960 -0.043 0.000 0.261 233 G C -0.304 174.595 174.900 -0.003 0.000 1.197 233 G CA -0.539 44.556 45.100 -0.008 0.000 0.870 233 G HN 0.761 nan 8.290 nan 0.000 0.548 234 E N -0.394 119.802 120.200 -0.006 0.000 2.465 234 E HA 0.318 4.643 4.350 -0.043 0.000 0.260 234 E C 1.331 177.929 176.600 -0.004 0.000 0.980 234 E CA 0.859 57.256 56.400 -0.005 0.000 0.927 234 E CB 0.002 29.697 29.700 -0.008 0.000 0.934 234 E HN 1.057 nan 8.360 nan 0.000 0.459 235 G N 3.569 112.368 108.800 -0.001 0.000 2.176 235 G HA2 -0.270 3.664 3.960 -0.043 0.000 0.253 235 G HA3 -0.270 3.664 3.960 -0.043 0.000 0.253 235 G C -0.016 174.885 174.900 0.001 0.000 0.979 235 G CA 0.370 45.470 45.100 -0.000 0.000 0.641 235 G HN 0.601 nan 8.290 nan 0.000 0.530 236 E N 0.745 120.947 120.200 0.004 0.000 2.250 236 E HA 0.459 4.783 4.350 -0.043 0.000 0.265 236 E C -2.453 174.155 176.600 0.013 0.000 1.033 236 E CA -2.119 54.285 56.400 0.006 0.000 0.888 236 E CB 0.928 30.630 29.700 0.004 0.000 1.151 236 E HN 0.055 nan 8.360 nan 0.000 0.412 237 P HA -0.073 nan 4.420 nan 0.000 0.262 237 P C -0.813 176.507 177.300 0.033 0.000 1.182 237 P CA 0.463 63.576 63.100 0.021 0.000 0.761 237 P CB 0.395 32.106 31.700 0.019 0.000 0.795 238 E N 3.323 123.545 120.200 0.037 0.000 2.366 238 E HA 0.020 4.345 4.350 -0.043 0.000 0.266 238 E C -0.175 176.468 176.600 0.072 0.000 1.015 238 E CA 0.458 56.887 56.400 0.049 0.000 0.906 238 E CB 0.373 30.096 29.700 0.039 0.000 0.979 238 E HN 0.460 nan 8.360 nan 0.000 0.443 239 E N 3.295 123.558 120.200 0.105 0.000 2.267 239 E HA 0.273 4.597 4.350 -0.043 0.000 0.248 239 E C -0.285 176.417 176.600 0.169 0.000 0.899 239 E CA -0.388 56.115 56.400 0.171 0.000 0.764 239 E CB 1.090 30.930 29.700 0.234 0.000 1.227 239 E HN 0.260 nan 8.360 nan 0.000 0.421 240 L N 2.811 124.096 121.223 0.102 0.000 2.525 240 L HA 0.077 4.391 4.340 -0.043 0.000 0.278 240 L C 0.666 177.405 176.870 -0.219 0.000 1.218 240 L CA 0.319 55.162 54.840 0.005 0.000 0.878 240 L CB 0.223 42.314 42.059 0.052 0.000 1.127 240 L HN 0.567 nan 8.230 nan 0.000 0.492 241 M N 6.118 125.440 119.600 -0.463 0.000 2.557 241 M HA 0.339 4.793 4.480 -0.043 0.000 0.328 241 M C -0.790 175.274 176.300 -0.394 0.000 1.423 241 M CA -0.336 54.313 55.300 -1.085 0.000 1.418 241 M CB -0.128 32.083 32.600 -0.649 0.000 1.381 241 M HN 0.460 nan 8.290 nan 0.000 0.467 242 V N 0.881 120.583 119.914 -0.354 0.000 3.049 242 V HA 0.571 4.665 4.120 -0.043 0.000 0.309 242 V C -0.421 175.649 176.094 -0.039 0.000 1.148 242 V CA -0.910 61.339 62.300 -0.084 0.000 0.990 242 V CB 1.953 33.863 31.823 0.145 0.000 1.039 242 V HN 0.734 nan 8.190 nan 0.000 0.430 243 D N 2.292 122.699 120.400 0.012 0.000 2.699 243 D HA -0.150 4.464 4.640 -0.043 0.000 0.239 243 D C 0.218 176.351 176.300 -0.278 0.000 1.136 243 D CA 1.373 55.428 54.000 0.092 0.000 0.668 243 D CB -0.867 39.989 40.800 0.093 0.000 1.060 243 D HN 1.081 nan 8.370 nan 0.000 0.429 244 N N 0.400 118.845 118.700 -0.424 0.000 2.994 244 N HA 0.064 4.778 4.740 -0.043 0.000 0.306 244 N C -0.156 175.039 175.510 -0.524 0.000 1.348 244 N CA -0.599 51.815 53.050 -1.060 0.000 1.109 244 N CB -0.432 37.597 38.487 -0.763 0.000 1.415 244 N HN 0.411 nan 8.380 nan 0.000 0.529 245 W N -0.392 120.756 121.300 -0.252 0.000 2.702 245 W HA 0.525 5.158 4.660 -0.044 0.000 0.331 245 W C -0.457 176.186 176.519 0.206 0.000 1.049 245 W CA -1.122 56.264 57.345 0.068 0.000 1.230 245 W CB 0.670 30.169 29.460 0.064 0.000 1.408 245 W HN -0.110 nan 8.180 nan 0.000 0.492 246 R N 4.880 125.616 120.500 0.392 0.000 2.308 246 R HA 0.311 4.625 4.340 -0.043 0.000 0.305 246 R C -1.952 174.494 176.300 0.244 0.000 1.053 246 R CA -1.334 54.883 56.100 0.195 0.000 0.957 246 R CB 1.047 31.470 30.300 0.205 0.000 1.022 246 R HN 0.199 nan 8.270 nan 0.000 0.461 247 P HA 0.037 nan 4.420 nan 0.000 0.273 247 P C -0.922 176.424 177.300 0.078 0.000 1.250 247 P CA -0.301 62.944 63.100 0.243 0.000 0.793 247 P CB 0.492 32.280 31.700 0.147 0.000 1.011 248 A N 1.478 124.327 122.820 0.048 0.000 2.531 248 A HA 0.121 4.416 4.320 -0.043 0.000 0.236 248 A C 0.474 178.032 177.584 -0.042 0.000 1.062 248 A CA 0.257 52.271 52.037 -0.038 0.000 0.760 248 A CB -0.447 18.526 19.000 -0.044 0.000 0.995 248 A HN 0.443 nan 8.150 nan 0.000 0.501 249 Q N 0.709 120.472 119.800 -0.061 0.000 2.297 249 Q HA 0.500 4.815 4.340 -0.043 0.000 0.269 249 Q C -2.549 173.420 176.000 -0.052 0.000 1.051 249 Q CA -2.050 53.726 55.803 -0.045 0.000 0.869 249 Q CB 0.444 29.168 28.738 -0.023 0.000 1.346 249 Q HN 0.488 nan 8.270 nan 0.000 0.457 250 P HA 0.008 nan 4.420 nan 0.000 0.268 250 P C 0.470 177.747 177.300 -0.040 0.000 1.204 250 P CA -0.142 62.935 63.100 -0.039 0.000 0.768 250 P CB 0.508 32.191 31.700 -0.028 0.000 0.842 251 L N 3.614 124.802 121.223 -0.057 0.000 2.217 251 L HA -0.068 4.246 4.340 -0.043 0.000 0.211 251 L C 1.055 177.912 176.870 -0.021 0.000 1.107 251 L CA 1.450 56.252 54.840 -0.064 0.000 0.783 251 L CB -0.782 41.219 42.059 -0.097 0.000 0.919 251 L HN 0.423 nan 8.230 nan 0.000 0.442 252 K N -0.792 119.599 120.400 -0.015 0.000 1.939 252 K HA -0.387 3.907 4.320 -0.043 0.000 0.165 252 K C 0.511 177.115 176.600 0.006 0.000 1.508 252 K CA 1.706 57.993 56.287 0.000 0.000 0.525 252 K CB -1.348 31.159 32.500 0.012 0.000 0.615 252 K HN 0.417 nan 8.250 nan 0.000 0.888 253 N N 2.324 121.036 118.700 0.020 0.000 3.298 253 N HA 0.063 4.778 4.740 -0.043 0.000 0.292 253 N C -1.008 174.525 175.510 0.039 0.000 1.271 253 N CA 0.052 53.116 53.050 0.024 0.000 1.184 253 N CB 0.136 38.638 38.487 0.025 0.000 1.452 253 N HN 0.180 nan 8.380 nan 0.000 0.534 254 R N 0.876 121.398 120.500 0.036 0.000 2.725 254 R HA 0.316 4.630 4.340 -0.043 0.000 0.277 254 R C -1.029 175.292 176.300 0.035 0.000 0.987 254 R CA -0.687 55.448 56.100 0.059 0.000 0.901 254 R CB 2.199 32.559 30.300 0.100 0.000 1.207 254 R HN 0.337 nan 8.270 nan 0.000 0.463 255 Q N 1.944 121.779 119.800 0.058 0.000 2.333 255 Q HA 0.460 4.775 4.340 -0.043 0.000 0.267 255 Q C -0.625 175.424 176.000 0.082 0.000 1.012 255 Q CA -0.619 55.208 55.803 0.041 0.000 0.824 255 Q CB 2.525 31.284 28.738 0.035 0.000 1.290 255 Q HN 0.419 nan 8.270 nan 0.000 0.449 256 I N 2.568 123.169 120.570 0.052 0.000 2.365 256 I HA 0.258 4.402 4.170 -0.043 0.000 0.291 256 I C -0.184 176.016 176.117 0.138 0.000 1.004 256 I CA -0.360 61.009 61.300 0.116 0.000 1.311 256 I CB 0.795 38.803 38.000 0.014 0.000 1.401 256 I HN 0.330 nan 8.210 nan 0.000 0.491 257 K N 4.629 125.148 120.400 0.198 0.000 2.156 257 K HA 0.771 5.065 4.320 -0.043 0.000 0.254 257 K C -0.681 176.022 176.600 0.173 0.000 0.950 257 K CA -0.553 55.814 56.287 0.133 0.000 0.849 257 K CB 2.134 34.686 32.500 0.087 0.000 1.100 257 K HN 0.688 nan 8.250 nan 0.000 0.434 258 A N 0.617 123.449 122.820 0.019 0.000 2.324 258 A HA 0.326 4.620 4.320 -0.043 0.000 0.330 258 A C 0.589 177.995 177.584 -0.297 0.000 1.165 258 A CA -0.587 51.313 52.037 -0.229 0.000 0.813 258 A CB 0.941 19.612 19.000 -0.549 0.000 1.197 258 A HN 0.784 nan 8.150 nan 0.000 0.484 259 S N 0.605 116.034 115.700 -0.450 0.000 2.593 259 S HA 0.338 4.782 4.470 -0.043 0.000 0.217 259 S C 0.079 174.709 174.600 0.050 0.000 0.966 259 S CA 0.201 58.191 58.200 -0.349 0.000 0.914 259 S CB -0.755 61.864 63.200 -0.967 0.000 0.776 259 S HN 1.156 nan 8.310 nan 0.000 0.523 260 F N 0.329 120.247 119.950 -0.053 0.000 2.613 260 F HA 0.866 5.367 4.527 -0.043 0.000 0.314 260 F C -0.712 174.930 175.800 -0.264 0.000 1.075 260 F CA -1.386 56.508 58.000 -0.177 0.000 0.945 260 F CB 1.110 39.973 39.000 -0.228 0.000 1.310 260 F HN -0.084 nan 8.300 nan 0.000 0.467 261 K N 0.000 120.173 120.400 -0.379 0.000 2.780 261 K HA 0.000 4.294 4.320 -0.043 0.000 0.191 261 K CA 0.000 56.064 56.287 -0.372 0.000 0.838 261 K CB 0.000 32.123 32.500 -0.629 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543