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 1f2w_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 0.000 175.315 175.328 -0.021 0.000 0.993 4 H CA 0.000 56.039 56.048 -0.015 0.000 1.023 4 H CB 0.000 29.730 29.762 -0.053 0.000 1.292 5 W N 1.488 122.871 121.300 0.138 0.000 2.148 5 W HA 0.484 5.154 4.660 0.016 0.000 0.347 5 W C -0.442 176.044 176.519 -0.056 0.000 1.288 5 W CA 0.468 57.818 57.345 0.009 0.000 1.252 5 W CB -0.113 29.197 29.460 -0.250 0.000 1.156 5 W HN 0.712 nan 8.180 nan 0.000 0.580 6 G N 1.488 110.385 108.800 0.162 0.000 2.694 6 G HA2 0.369 4.315 3.960 -0.023 0.000 0.246 6 G HA3 0.369 4.315 3.960 -0.023 0.000 0.246 6 G C -1.723 173.111 174.900 -0.109 0.000 1.205 6 G CA -0.682 44.301 45.100 -0.195 0.000 0.891 6 G HN 0.475 nan 8.290 nan 0.000 0.515 7 Y N 0.683 120.969 120.300 -0.023 0.000 2.588 7 Y HA 0.446 4.975 4.550 -0.035 0.000 0.247 7 Y C 1.586 177.416 175.900 -0.117 0.000 1.157 7 Y CA -0.128 57.964 58.100 -0.014 0.000 1.215 7 Y CB 1.057 39.505 38.460 -0.019 0.000 1.245 7 Y HN 0.656 nan 8.280 nan 0.000 0.534 8 G N -0.012 108.760 108.800 -0.046 0.000 2.588 8 G HA2 0.139 4.086 3.960 -0.023 0.000 0.281 8 G HA3 0.139 4.086 3.960 -0.023 0.000 0.281 8 G C 0.786 175.601 174.900 -0.141 0.000 1.236 8 G CA -0.287 44.767 45.100 -0.076 0.000 0.969 8 G HN -0.008 nan 8.290 nan 0.000 0.504 9 K N -0.859 119.391 120.400 -0.249 0.000 2.148 9 K HA -0.054 4.252 4.320 -0.023 0.000 0.204 9 K C 1.964 178.283 176.600 -0.468 0.000 1.050 9 K CA 1.468 57.536 56.287 -0.366 0.000 0.942 9 K CB -0.373 31.843 32.500 -0.474 0.000 0.724 9 K HN 0.658 nan 8.250 nan 0.000 0.446 10 H N -1.281 117.694 119.070 -0.158 0.000 2.539 10 H HA 0.164 4.705 4.556 -0.025 0.000 0.269 10 H C 0.300 175.206 175.328 -0.703 0.000 0.980 10 H CA 0.743 56.562 56.048 -0.382 0.000 1.152 10 H CB 0.197 29.835 29.762 -0.208 0.000 1.407 10 H HN 0.306 nan 8.280 nan 0.000 0.564 11 N N -0.507 118.002 118.700 -0.318 0.000 2.142 11 N HA 0.089 4.816 4.740 -0.023 0.000 0.233 11 N C 0.620 176.214 175.510 0.139 0.000 1.335 11 N CA 0.218 53.191 53.050 -0.129 0.000 0.837 11 N CB -0.097 38.379 38.487 -0.018 0.000 1.238 11 N HN 0.170 nan 8.380 nan 0.000 0.501 12 G N 1.262 110.067 108.800 0.008 0.000 2.553 12 G HA2 0.314 4.260 3.960 -0.023 0.000 0.278 12 G HA3 0.314 4.260 3.960 -0.023 0.000 0.278 12 G C -1.490 173.011 174.900 -0.664 0.000 1.349 12 G CA -1.139 43.876 45.100 -0.142 0.000 1.037 12 G HN -0.086 nan 8.290 nan 0.000 0.508 13 P HA -0.120 nan 4.420 nan 0.000 0.218 13 P C 1.480 178.300 177.300 -0.799 0.000 1.146 13 P CA 1.047 63.107 63.100 -1.732 0.000 0.820 13 P CB 0.264 31.309 31.700 -1.091 0.000 0.778 14 E N -2.115 117.838 120.200 -0.411 0.000 2.482 14 E HA -0.102 4.234 4.350 -0.023 0.000 0.196 14 E C 1.487 177.991 176.600 -0.159 0.000 1.047 14 E CA 0.773 57.039 56.400 -0.223 0.000 0.869 14 E CB -0.463 29.111 29.700 -0.210 0.000 0.836 14 E HN 0.543 nan 8.360 nan 0.000 0.520 15 H N -2.204 116.823 119.070 -0.071 0.000 2.729 15 H HA 0.015 4.559 4.556 -0.020 0.000 0.263 15 H C 1.233 176.658 175.328 0.161 0.000 0.961 15 H CA -0.063 56.009 56.048 0.040 0.000 1.217 15 H CB 0.251 30.054 29.762 0.069 0.000 1.447 15 H HN 0.191 nan 8.280 nan 0.000 0.496 16 W N 1.978 123.364 121.300 0.144 0.000 2.325 16 W HA -0.175 4.473 4.660 -0.020 0.000 0.299 16 W C 2.478 179.086 176.519 0.148 0.000 1.215 16 W CA 1.500 58.939 57.345 0.158 0.000 1.244 16 W CB -1.342 28.162 29.460 0.073 0.000 1.140 16 W HN 0.567 nan 8.180 nan 0.000 0.523 17 H N -0.323 118.922 119.070 0.293 0.000 2.426 17 H HA -0.107 4.436 4.556 -0.022 0.000 0.298 17 H C 1.832 177.217 175.328 0.094 0.000 1.107 17 H CA 2.137 58.287 56.048 0.170 0.000 1.298 17 H CB -0.686 29.126 29.762 0.084 0.000 1.377 17 H HN 0.058 nan 8.280 nan 0.000 0.519 18 K N -0.071 120.009 120.400 -0.533 0.000 2.057 18 K HA -0.106 4.200 4.320 -0.023 0.000 0.206 18 K C 1.280 177.738 176.600 -0.236 0.000 1.050 18 K CA 1.492 57.554 56.287 -0.376 0.000 0.935 18 K CB 0.115 32.407 32.500 -0.346 0.000 0.715 18 K HN 0.357 nan 8.250 nan 0.000 0.439 19 D N -0.712 119.511 120.400 -0.294 0.000 2.305 19 D HA 0.025 4.652 4.640 -0.023 0.000 0.206 19 D C -0.332 175.433 176.300 -0.892 0.000 0.974 19 D CA 0.724 54.349 54.000 -0.624 0.000 0.871 19 D CB 0.354 40.599 40.800 -0.925 0.000 0.947 19 D HN 0.027 nan 8.370 nan 0.000 0.516 20 F N 0.267 120.215 119.950 -0.004 0.000 2.564 20 F HA 0.303 4.815 4.527 -0.025 0.000 0.368 20 F C -1.716 174.116 175.800 0.053 0.000 1.127 20 F CA -2.075 55.924 58.000 -0.001 0.000 1.170 20 F CB 1.852 40.816 39.000 -0.060 0.000 1.397 20 F HN -0.231 nan 8.300 nan 0.000 0.493 21 P HA -0.160 nan 4.420 nan 0.000 0.221 21 P C 1.928 179.316 177.300 0.146 0.000 1.145 21 P CA 1.198 64.385 63.100 0.145 0.000 0.795 21 P CB 0.585 32.336 31.700 0.086 0.000 0.775 22 I N -0.673 119.982 120.570 0.143 0.000 3.010 22 I HA -0.196 3.961 4.170 -0.023 0.000 0.271 22 I C 1.872 178.065 176.117 0.127 0.000 1.293 22 I CA 0.500 61.869 61.300 0.115 0.000 1.452 22 I CB -0.188 37.870 38.000 0.096 0.000 1.082 22 I HN -0.112 nan 8.210 nan 0.000 0.484 23 A N 0.326 123.252 122.820 0.178 0.000 2.076 23 A HA -0.199 4.108 4.320 -0.023 0.000 0.220 23 A C 1.984 179.638 177.584 0.117 0.000 1.160 23 A CA 1.358 53.504 52.037 0.182 0.000 0.653 23 A CB -0.277 18.890 19.000 0.278 0.000 0.801 23 A HN 0.442 nan 8.150 nan 0.000 0.455 24 K N -0.185 120.270 120.400 0.091 0.000 2.498 24 K HA 0.227 4.534 4.320 -0.023 0.000 0.207 24 K C 0.950 177.573 176.600 0.038 0.000 1.033 24 K CA 0.079 56.388 56.287 0.036 0.000 1.138 24 K CB 0.554 33.050 32.500 -0.007 0.000 0.860 24 K HN 0.400 nan 8.250 nan 0.000 0.490 25 G N 0.832 109.667 108.800 0.059 0.000 2.570 25 G HA2 -0.046 3.900 3.960 -0.023 0.000 0.276 25 G HA3 -0.046 3.900 3.960 -0.023 0.000 0.276 25 G C 0.536 175.467 174.900 0.053 0.000 1.346 25 G CA -0.285 44.848 45.100 0.055 0.000 1.034 25 G HN 0.085 nan 8.290 nan 0.000 0.512 26 E N -0.563 119.670 120.200 0.055 0.000 2.478 26 E HA 0.010 4.346 4.350 -0.023 0.000 0.194 26 E C 1.294 177.942 176.600 0.080 0.000 1.045 26 E CA 0.262 56.696 56.400 0.056 0.000 0.868 26 E CB 0.252 29.982 29.700 0.050 0.000 0.885 26 E HN 0.632 nan 8.360 nan 0.000 0.505 27 R N 0.102 120.662 120.500 0.099 0.000 2.583 27 R HA 0.244 4.570 4.340 -0.023 0.000 0.282 27 R C -0.227 176.179 176.300 0.177 0.000 1.288 27 R CA -0.420 55.768 56.100 0.147 0.000 1.415 27 R CB 0.187 30.575 30.300 0.147 0.000 1.331 27 R HN -0.231 nan 8.270 nan 0.000 0.719 28 Q N 0.916 120.804 119.800 0.147 0.000 2.354 28 Q HA 0.374 4.701 4.340 -0.023 0.000 0.244 28 Q C -0.329 175.775 176.000 0.174 0.000 0.969 28 Q CA 0.005 55.897 55.803 0.148 0.000 0.885 28 Q CB 1.936 30.735 28.738 0.103 0.000 1.241 28 Q HN 0.338 nan 8.270 nan 0.000 0.461 29 S N 1.593 117.393 115.700 0.166 0.000 2.715 29 S HA 0.609 5.066 4.470 -0.023 0.000 0.307 29 S C -2.376 172.210 174.600 -0.023 0.000 1.119 29 S CA -1.174 57.075 58.200 0.082 0.000 0.937 29 S CB 1.720 64.996 63.200 0.126 0.000 1.150 29 S HN 0.491 nan 8.310 nan 0.000 0.521 30 P HA 0.137 nan 4.420 nan 0.000 0.272 30 P C -0.701 176.434 177.300 -0.276 0.000 1.243 30 P CA -0.057 62.704 63.100 -0.564 0.000 0.803 30 P CB 0.238 31.408 31.700 -0.885 0.000 0.974 31 V N -3.838 115.912 119.914 -0.273 0.000 3.102 31 V HA 0.564 4.671 4.120 -0.023 0.000 0.312 31 V C -0.680 175.343 176.094 -0.120 0.000 1.135 31 V CA -1.146 61.039 62.300 -0.192 0.000 1.022 31 V CB 1.555 33.170 31.823 -0.347 0.000 1.056 31 V HN 0.481 nan 8.190 nan 0.000 0.436 32 D N 0.888 121.214 120.400 -0.123 0.000 2.304 32 D HA 0.415 5.041 4.640 -0.023 0.000 0.250 32 D C -0.358 175.839 176.300 -0.170 0.000 1.107 32 D CA -0.121 53.816 54.000 -0.105 0.000 0.885 32 D CB 0.964 41.712 40.800 -0.087 0.000 1.192 32 D HN 0.646 nan 8.370 nan 0.000 0.436 33 I N 3.323 123.767 120.570 -0.211 0.000 2.287 33 I HA 0.122 4.278 4.170 -0.023 0.000 0.290 33 I C -0.088 175.826 176.117 -0.337 0.000 1.069 33 I CA -0.442 60.634 61.300 -0.373 0.000 1.237 33 I CB 0.819 38.423 38.000 -0.661 0.000 1.418 33 I HN 0.413 nan 8.210 nan 0.000 0.481 34 D N 4.310 124.571 120.400 -0.232 0.000 2.374 34 D HA 0.034 4.661 4.640 -0.023 0.000 0.240 34 D C 1.614 177.831 176.300 -0.139 0.000 1.229 34 D CA -0.120 53.801 54.000 -0.132 0.000 0.895 34 D CB 0.961 41.724 40.800 -0.063 0.000 1.046 34 D HN 0.644 nan 8.370 nan 0.000 0.498 35 T N 1.033 115.491 114.554 -0.160 0.000 2.849 35 T HA -0.236 4.100 4.350 -0.023 0.000 0.270 35 T C 1.464 176.060 174.700 -0.173 0.000 1.066 35 T CA 1.024 63.045 62.100 -0.133 0.000 1.130 35 T CB -0.225 68.587 68.868 -0.095 0.000 0.864 35 T HN 0.506 nan 8.240 nan 0.000 0.481 36 H N 0.549 119.639 119.070 0.034 0.000 2.551 36 H HA 0.166 4.708 4.556 -0.022 0.000 0.266 36 H C 1.659 176.998 175.328 0.019 0.000 0.977 36 H CA 1.288 57.356 56.048 0.034 0.000 1.163 36 H CB 0.116 29.890 29.762 0.020 0.000 1.381 36 H HN 0.481 nan 8.280 nan 0.000 0.581 37 T N -0.289 114.310 114.554 0.075 0.000 3.015 37 T HA 0.255 4.591 4.350 -0.023 0.000 0.250 37 T C 1.148 175.865 174.700 0.028 0.000 1.057 37 T CA 0.148 62.274 62.100 0.044 0.000 1.066 37 T CB 0.310 69.187 68.868 0.015 0.000 0.959 37 T HN 0.286 nan 8.240 nan 0.000 0.488 38 A N 1.896 124.730 122.820 0.022 0.000 2.407 38 A HA 0.515 4.822 4.320 -0.023 0.000 0.248 38 A C 0.215 177.828 177.584 0.049 0.000 1.082 38 A CA -0.134 51.933 52.037 0.051 0.000 0.785 38 A CB 0.297 19.371 19.000 0.124 0.000 1.020 38 A HN 0.275 nan 8.150 nan 0.000 0.489 39 K N 1.201 121.622 120.400 0.036 0.000 2.270 39 K HA 0.368 4.674 4.320 -0.023 0.000 0.255 39 K C -1.248 175.340 176.600 -0.021 0.000 0.936 39 K CA -0.639 55.657 56.287 0.016 0.000 0.809 39 K CB 1.115 33.622 32.500 0.011 0.000 1.131 39 K HN 0.692 nan 8.250 nan 0.000 0.427 40 Y N 2.730 122.948 120.300 -0.136 0.000 2.597 40 Y HA 0.055 4.591 4.550 -0.023 0.000 0.336 40 Y C -0.489 175.341 175.900 -0.117 0.000 1.216 40 Y CA 0.226 58.208 58.100 -0.196 0.000 1.463 40 Y CB 0.686 39.036 38.460 -0.183 0.000 1.303 40 Y HN 0.537 nan 8.280 nan 0.000 0.576 41 D N 8.394 128.245 120.400 -0.915 0.000 2.454 41 D HA 0.269 4.895 4.640 -0.023 0.000 0.247 41 D C -2.148 173.597 176.300 -0.926 0.000 1.129 41 D CA -2.436 51.160 54.000 -0.674 0.000 0.877 41 D CB 1.642 42.259 40.800 -0.305 0.000 1.082 41 D HN 0.394 nan 8.370 nan 0.000 0.537 42 P HA -0.090 nan 4.420 nan 0.000 0.231 42 P C 0.908 178.089 177.300 -0.199 0.000 1.158 42 P CA 0.528 63.356 63.100 -0.454 0.000 0.763 42 P CB 0.186 31.805 31.700 -0.134 0.000 0.805 43 S N -1.453 114.133 115.700 -0.190 0.000 2.575 43 S HA 0.101 4.558 4.470 -0.023 0.000 0.215 43 S C 0.709 175.270 174.600 -0.064 0.000 0.966 43 S CA -0.406 57.739 58.200 -0.093 0.000 0.911 43 S CB -0.948 62.209 63.200 -0.071 0.000 0.780 43 S HN 0.019 nan 8.310 nan 0.000 0.514 44 L N 2.622 123.794 121.223 -0.086 0.000 2.319 44 L HA 0.358 4.685 4.340 -0.023 0.000 0.280 44 L C 0.183 177.065 176.870 0.021 0.000 1.099 44 L CA -0.602 54.233 54.840 -0.008 0.000 0.828 44 L CB 0.806 42.873 42.059 0.013 0.000 1.150 44 L HN 0.122 nan 8.230 nan 0.000 0.442 45 K N 4.084 124.502 120.400 0.031 0.000 2.120 45 K HA 0.312 4.619 4.320 -0.023 0.000 0.245 45 K C -2.310 174.324 176.600 0.057 0.000 1.024 45 K CA -1.466 54.838 56.287 0.029 0.000 0.906 45 K CB -0.242 32.265 32.500 0.010 0.000 1.051 45 K HN 0.278 nan 8.250 nan 0.000 0.491 46 P HA -0.048 nan 4.420 nan 0.000 0.267 46 P C -0.480 176.839 177.300 0.031 0.000 1.200 46 P CA -0.011 63.121 63.100 0.053 0.000 0.772 46 P CB 0.438 32.151 31.700 0.022 0.000 0.855 47 L N 1.693 122.943 121.223 0.045 0.000 2.417 47 L HA 0.283 4.609 4.340 -0.023 0.000 0.268 47 L C 0.534 177.347 176.870 -0.094 0.000 1.158 47 L CA 0.166 54.968 54.840 -0.063 0.000 0.819 47 L CB 0.830 42.832 42.059 -0.095 0.000 1.112 47 L HN 0.405 nan 8.230 nan 0.000 0.458 48 S N 2.958 118.569 115.700 -0.148 0.000 2.779 48 S HA 0.472 4.928 4.470 -0.023 0.000 0.293 48 S C -0.996 173.472 174.600 -0.220 0.000 1.150 48 S CA -0.633 57.479 58.200 -0.147 0.000 1.057 48 S CB 1.208 64.344 63.200 -0.107 0.000 1.021 48 S HN 0.278 nan 8.310 nan 0.000 0.485 49 V N 4.995 124.748 119.914 -0.268 0.000 2.311 49 V HA 0.453 4.560 4.120 -0.023 0.000 0.275 49 V C -0.086 175.789 176.094 -0.365 0.000 1.022 49 V CA -0.569 61.463 62.300 -0.446 0.000 0.830 49 V CB 1.122 32.601 31.823 -0.575 0.000 1.012 49 V HN 0.878 nan 8.190 nan 0.000 0.452 50 S N 5.032 120.586 115.700 -0.244 0.000 2.475 50 S HA 0.439 4.896 4.470 -0.023 0.000 0.249 50 S C -0.122 174.548 174.600 0.117 0.000 1.298 50 S CA -0.381 57.776 58.200 -0.071 0.000 1.125 50 S CB 0.096 63.278 63.200 -0.030 0.000 1.054 50 S HN 0.649 nan 8.310 nan 0.000 0.484 51 Y N 1.616 121.895 120.300 -0.034 0.000 2.507 51 Y HA 0.112 4.650 4.550 -0.020 0.000 0.254 51 Y C 1.982 177.873 175.900 -0.015 0.000 1.171 51 Y CA -1.347 56.734 58.100 -0.031 0.000 1.238 51 Y CB -0.207 38.230 38.460 -0.037 0.000 1.148 51 Y HN 0.613 nan 8.280 nan 0.000 0.525 52 D N -0.214 120.263 120.400 0.128 0.000 2.178 52 D HA -0.182 4.445 4.640 -0.023 0.000 0.201 52 D C 0.808 177.145 176.300 0.062 0.000 0.980 52 D CA 1.231 55.274 54.000 0.072 0.000 0.842 52 D CB 0.243 41.066 40.800 0.038 0.000 0.948 52 D HN 0.225 nan 8.370 nan 0.000 0.472 53 Q N 0.275 120.115 119.800 0.066 0.000 2.246 53 Q HA 0.316 4.643 4.340 -0.023 0.000 0.202 53 Q C 0.137 176.182 176.000 0.075 0.000 0.883 53 Q CA -0.160 55.678 55.803 0.058 0.000 0.952 53 Q CB 0.768 29.533 28.738 0.046 0.000 1.078 53 Q HN 0.349 nan 8.270 nan 0.000 0.493 54 A N 1.209 124.079 122.820 0.085 0.000 2.546 54 A HA 0.199 4.506 4.320 -0.023 0.000 0.243 54 A C 0.070 177.784 177.584 0.216 0.000 1.063 54 A CA 0.494 52.600 52.037 0.114 0.000 0.757 54 A CB 0.148 19.165 19.000 0.028 0.000 0.991 54 A HN 0.112 nan 8.150 nan 0.000 0.503 55 T N 2.745 117.475 114.554 0.293 0.000 2.977 55 T HA 0.435 4.771 4.350 -0.023 0.000 0.346 55 T C 0.306 175.126 174.700 0.200 0.000 1.140 55 T CA -0.052 62.176 62.100 0.214 0.000 1.040 55 T CB 0.421 69.363 68.868 0.124 0.000 1.046 55 T HN 0.931 nan 8.240 nan 0.000 0.494 56 S N 3.086 118.781 115.700 -0.009 0.000 2.592 56 S HA 0.493 4.949 4.470 -0.023 0.000 0.271 56 S C 0.764 175.222 174.600 -0.238 0.000 1.326 56 S CA -0.778 57.109 58.200 -0.522 0.000 1.024 56 S CB 0.777 63.652 63.200 -0.541 0.000 0.921 56 S HN 0.608 nan 8.310 nan 0.000 0.527 57 L N 0.424 121.503 121.223 -0.240 0.000 2.758 57 L HA 0.496 4.823 4.340 -0.023 0.000 0.234 57 L C 1.073 177.911 176.870 -0.052 0.000 1.049 57 L CA -0.056 54.724 54.840 -0.101 0.000 0.908 57 L CB 0.279 42.297 42.059 -0.069 0.000 1.362 57 L HN 0.755 nan 8.230 nan 0.000 0.499 58 R N -0.102 120.360 120.500 -0.064 0.000 2.712 58 R HA 0.518 4.845 4.340 -0.023 0.000 0.272 58 R C -2.155 174.090 176.300 -0.092 0.000 1.032 58 R CA -0.561 55.521 56.100 -0.030 0.000 0.874 58 R CB 2.619 32.884 30.300 -0.058 0.000 1.256 58 R HN -0.036 nan 8.270 nan 0.000 0.468 59 I N 3.292 123.782 120.570 -0.134 0.000 2.545 59 I HA 0.499 4.655 4.170 -0.023 0.000 0.292 59 I C -1.819 174.192 176.117 -0.176 0.000 1.040 59 I CA -1.115 60.030 61.300 -0.259 0.000 1.068 59 I CB 1.859 39.513 38.000 -0.577 0.000 1.251 59 I HN 0.578 nan 8.210 nan 0.000 0.424 60 L N 7.857 129.004 121.223 -0.125 0.000 2.410 60 L HA 0.520 4.846 4.340 -0.023 0.000 0.270 60 L C -1.199 175.640 176.870 -0.051 0.000 0.983 60 L CA -0.296 54.489 54.840 -0.092 0.000 0.822 60 L CB 1.702 43.707 42.059 -0.089 0.000 1.285 60 L HN 0.609 nan 8.230 nan 0.000 0.409 61 N N 2.852 121.519 118.700 -0.054 0.000 2.420 61 N HA 0.146 4.873 4.740 -0.023 0.000 0.249 61 N C -0.142 175.328 175.510 -0.067 0.000 1.033 61 N CA -0.179 52.856 53.050 -0.024 0.000 0.944 61 N CB 0.707 39.179 38.487 -0.024 0.000 1.113 61 N HN 0.768 nan 8.380 nan 0.000 0.502 62 N N 3.098 121.718 118.700 -0.133 0.000 2.268 62 N HA 0.150 4.877 4.740 -0.023 0.000 0.204 62 N C 1.013 176.424 175.510 -0.165 0.000 1.124 62 N CA 0.284 53.220 53.050 -0.190 0.000 0.838 62 N CB -0.021 38.272 38.487 -0.323 0.000 0.994 62 N HN 0.657 nan 8.380 nan 0.000 0.489 63 G N 0.425 109.186 108.800 -0.065 0.000 2.176 63 G HA2 -0.345 3.601 3.960 -0.023 0.000 0.253 63 G HA3 -0.345 3.601 3.960 -0.023 0.000 0.253 63 G C 0.699 175.725 174.900 0.210 0.000 0.979 63 G CA 0.700 45.831 45.100 0.052 0.000 0.641 63 G HN 0.740 nan 8.290 nan 0.000 0.530 64 H N -1.921 117.246 119.070 0.163 0.000 3.067 64 H HA 0.718 5.273 4.556 -0.003 0.000 0.241 64 H C 0.960 176.428 175.328 0.233 0.000 0.961 64 H CA 1.002 57.229 56.048 0.298 0.000 1.123 64 H CB 0.246 30.145 29.762 0.228 0.000 1.448 64 H HN 1.315 nan 8.280 nan 0.000 0.457 65 A N 1.121 123.912 122.820 -0.047 0.000 2.791 65 A HA 0.521 4.827 4.320 -0.023 0.000 0.309 65 A C -1.917 175.691 177.584 0.039 0.000 1.200 65 A CA -0.487 51.547 52.037 -0.005 0.000 0.635 65 A CB 0.605 19.570 19.000 -0.058 0.000 1.393 65 A HN 0.262 nan 8.150 nan 0.000 0.557 66 F N 0.018 120.011 119.950 0.072 0.000 2.520 66 F HA 0.732 5.233 4.527 -0.044 0.000 0.322 66 F C -0.701 175.083 175.800 -0.027 0.000 1.103 66 F CA -0.907 57.060 58.000 -0.054 0.000 0.926 66 F CB 1.218 40.141 39.000 -0.128 0.000 1.154 66 F HN 0.454 nan 8.300 nan 0.000 0.453 67 N N 2.515 121.223 118.700 0.014 0.000 2.424 67 N HA 0.510 5.236 4.740 -0.023 0.000 0.271 67 N C -1.487 173.930 175.510 -0.154 0.000 0.985 67 N CA -0.880 52.128 53.050 -0.070 0.000 0.921 67 N CB 2.325 40.759 38.487 -0.089 0.000 1.149 67 N HN 0.442 nan 8.380 nan 0.000 0.492 68 V N 2.718 122.405 119.914 -0.377 0.000 2.364 68 V HA 0.174 4.280 4.120 -0.023 0.000 0.272 68 V C -0.035 175.793 176.094 -0.444 0.000 1.036 68 V CA -0.359 61.597 62.300 -0.574 0.000 0.880 68 V CB 0.817 31.948 31.823 -1.153 0.000 0.991 68 V HN 0.664 nan 8.190 nan 0.000 0.460 69 E N 4.269 124.263 120.200 -0.343 0.000 2.202 69 E HA 0.650 4.986 4.350 -0.023 0.000 0.272 69 E C -1.374 175.030 176.600 -0.326 0.000 0.951 69 E CA -0.432 55.857 56.400 -0.185 0.000 0.813 69 E CB 1.939 31.572 29.700 -0.111 0.000 1.151 69 E HN 0.489 nan 8.360 nan 0.000 0.398 70 F N 0.635 120.572 119.950 -0.021 0.000 2.538 70 F HA 0.185 4.699 4.527 -0.021 0.000 0.325 70 F C 0.191 176.011 175.800 0.033 0.000 1.066 70 F CA -1.142 56.866 58.000 0.013 0.000 0.946 70 F CB 1.371 40.374 39.000 0.005 0.000 1.199 70 F HN 0.333 nan 8.300 nan 0.000 0.473 71 D N 1.681 122.203 120.400 0.204 0.000 2.346 71 D HA 0.057 4.683 4.640 -0.023 0.000 0.260 71 D C 0.062 176.474 176.300 0.187 0.000 1.252 71 D CA -0.039 54.052 54.000 0.152 0.000 0.895 71 D CB 0.448 41.313 40.800 0.108 0.000 1.097 71 D HN 0.527 nan 8.370 nan 0.000 0.489 72 D N 1.045 121.573 120.400 0.213 0.000 2.501 72 D HA -0.052 4.574 4.640 -0.023 0.000 0.226 72 D C 0.748 177.213 176.300 0.275 0.000 1.198 72 D CA -0.199 53.958 54.000 0.261 0.000 0.830 72 D CB -0.460 40.600 40.800 0.434 0.000 1.014 72 D HN 0.201 nan 8.370 nan 0.000 0.496 73 S N -1.325 114.490 115.700 0.190 0.000 2.607 73 S HA 0.069 4.526 4.470 -0.023 0.000 0.224 73 S C 0.621 175.296 174.600 0.126 0.000 0.969 73 S CA -0.061 58.236 58.200 0.163 0.000 0.927 73 S CB -0.093 63.173 63.200 0.110 0.000 0.772 73 S HN 0.301 nan 8.310 nan 0.000 0.533 74 Q N -0.374 119.489 119.800 0.104 0.000 2.575 74 Q HA 0.312 4.639 4.340 -0.023 0.000 0.290 74 Q C -2.056 173.962 176.000 0.030 0.000 0.963 74 Q CA -0.754 55.086 55.803 0.062 0.000 0.783 74 Q CB 1.413 30.182 28.738 0.052 0.000 1.467 74 Q HN 0.028 nan 8.270 nan 0.000 0.402 75 D N 1.748 122.150 120.400 0.002 0.000 2.498 75 D HA 0.124 4.750 4.640 -0.023 0.000 0.229 75 D C -0.182 176.115 176.300 -0.003 0.000 1.188 75 D CA 0.501 54.485 54.000 -0.027 0.000 1.028 75 D CB 0.521 41.296 40.800 -0.041 0.000 1.087 75 D HN 0.300 nan 8.370 nan 0.000 0.510 76 K N 0.558 120.964 120.400 0.010 0.000 2.878 76 K HA 0.368 4.675 4.320 -0.023 0.000 0.204 76 K C 0.584 177.208 176.600 0.039 0.000 1.093 76 K CA -0.294 56.012 56.287 0.031 0.000 1.250 76 K CB 0.079 32.609 32.500 0.051 0.000 1.692 76 K HN 0.155 nan 8.250 nan 0.000 0.470 77 A N 2.457 125.301 122.820 0.040 0.000 2.475 77 A HA 0.313 4.619 4.320 -0.023 0.000 0.293 77 A C -0.142 177.529 177.584 0.144 0.000 1.252 77 A CA -0.208 51.883 52.037 0.091 0.000 0.920 77 A CB -0.969 17.950 19.000 -0.135 0.000 1.125 77 A HN 0.246 nan 8.150 nan 0.000 0.528 78 V N 1.096 121.107 119.914 0.161 0.000 2.962 78 V HA 0.843 4.949 4.120 -0.023 0.000 0.313 78 V C -0.700 175.400 176.094 0.011 0.000 1.099 78 V CA -1.189 61.166 62.300 0.090 0.000 0.971 78 V CB 1.689 33.508 31.823 -0.007 0.000 1.028 78 V HN 0.728 nan 8.190 nan 0.000 0.430 79 L N 3.308 124.470 121.223 -0.101 0.000 2.329 79 L HA 0.903 5.229 4.340 -0.023 0.000 0.279 79 L C -0.283 176.472 176.870 -0.192 0.000 1.014 79 L CA 0.131 54.792 54.840 -0.299 0.000 0.814 79 L CB 1.291 42.919 42.059 -0.719 0.000 1.257 79 L HN 1.149 nan 8.230 nan 0.000 0.424 80 K N 3.140 123.424 120.400 -0.194 0.000 2.614 80 K HA 0.847 5.154 4.320 -0.023 0.000 0.293 80 K C -0.204 176.313 176.600 -0.140 0.000 1.045 80 K CA -0.417 55.797 56.287 -0.123 0.000 0.880 80 K CB 0.737 33.201 32.500 -0.059 0.000 1.552 80 K HN 1.095 nan 8.250 nan 0.000 0.404 81 G N -0.340 108.404 108.800 -0.094 0.000 2.645 81 G HA2 0.183 4.130 3.960 -0.023 0.000 0.239 81 G HA3 0.183 4.130 3.960 -0.023 0.000 0.239 81 G C 0.618 175.460 174.900 -0.096 0.000 1.331 81 G CA 0.563 45.619 45.100 -0.074 0.000 0.890 81 G HN 1.991 nan 8.290 nan 0.000 0.572 82 G N -1.049 107.730 108.800 -0.035 0.000 2.566 82 G HA2 -0.009 3.938 3.960 -0.023 0.000 0.280 82 G HA3 -0.009 3.938 3.960 -0.023 0.000 0.280 82 G C -0.447 174.453 174.900 0.001 0.000 1.225 82 G CA 1.451 46.556 45.100 0.008 0.000 0.966 82 G HN 1.551 nan 8.290 nan 0.000 0.560 83 P HA 0.196 nan 4.420 nan 0.000 0.245 83 P C 0.781 178.048 177.300 -0.054 0.000 1.212 83 P CA 0.484 63.576 63.100 -0.014 0.000 0.774 83 P CB -0.001 31.700 31.700 0.002 0.000 0.999 84 L N 0.315 121.475 121.223 -0.106 0.000 2.399 84 L HA 0.374 4.700 4.340 -0.023 0.000 0.266 84 L C 0.507 177.386 176.870 0.016 0.000 1.114 84 L CA -0.367 54.419 54.840 -0.090 0.000 0.804 84 L CB 0.556 42.476 42.059 -0.232 0.000 1.146 84 L HN -0.219 nan 8.230 nan 0.000 0.451 85 D N 1.666 122.128 120.400 0.104 0.000 2.391 85 D HA 0.515 5.141 4.640 -0.023 0.000 0.245 85 D C 0.361 176.720 176.300 0.099 0.000 1.069 85 D CA 0.379 54.422 54.000 0.073 0.000 0.831 85 D CB 2.117 42.947 40.800 0.049 0.000 1.204 85 D HN 0.763 nan 8.370 nan 0.000 0.503 86 G N 2.269 111.088 108.800 0.033 0.000 2.568 86 G HA2 -0.181 3.766 3.960 -0.023 0.000 0.222 86 G HA3 -0.181 3.766 3.960 -0.023 0.000 0.222 86 G C -0.580 174.331 174.900 0.018 0.000 1.321 86 G CA -0.650 44.438 45.100 -0.019 0.000 0.893 86 G HN 0.482 nan 8.290 nan 0.000 0.569 87 T N 0.692 115.199 114.554 -0.078 0.000 2.812 87 T HA 0.629 4.966 4.350 -0.023 0.000 0.282 87 T C -1.322 173.284 174.700 -0.157 0.000 0.990 87 T CA -0.121 61.944 62.100 -0.059 0.000 0.960 87 T CB 1.334 70.130 68.868 -0.121 0.000 0.948 87 T HN 0.532 nan 8.240 nan 0.000 0.438 88 Y N 1.625 121.813 120.300 -0.186 0.000 2.364 88 Y HA 0.557 5.092 4.550 -0.024 0.000 0.340 88 Y C 0.560 176.336 175.900 -0.207 0.000 0.975 88 Y CA -1.133 56.850 58.100 -0.196 0.000 1.089 88 Y CB 1.390 39.769 38.460 -0.135 0.000 1.192 88 Y HN 0.388 nan 8.280 nan 0.000 0.454 89 R N 2.986 123.298 120.500 -0.313 0.000 2.346 89 R HA 0.455 4.782 4.340 -0.023 0.000 0.311 89 R C -1.103 175.112 176.300 -0.142 0.000 0.983 89 R CA -1.079 54.830 56.100 -0.319 0.000 0.880 89 R CB 0.828 30.671 30.300 -0.762 0.000 1.100 89 R HN 0.705 nan 8.270 nan 0.000 0.453 90 L N 5.572 126.787 121.223 -0.013 0.000 2.462 90 L HA 0.079 4.405 4.340 -0.023 0.000 0.272 90 L C 0.443 177.269 176.870 -0.074 0.000 1.166 90 L CA 0.910 55.602 54.840 -0.247 0.000 0.880 90 L CB 0.658 42.423 42.059 -0.490 0.000 1.142 90 L HN 0.864 nan 8.230 nan 0.000 0.473 91 I N 2.393 122.980 120.570 0.028 0.000 3.718 91 I HA 0.188 4.345 4.170 -0.023 0.000 0.297 91 I C -0.387 175.846 176.117 0.193 0.000 1.220 91 I CA 0.052 61.477 61.300 0.207 0.000 1.381 91 I CB 0.281 38.481 38.000 0.333 0.000 1.238 91 I HN 0.890 nan 8.210 nan 0.000 0.448 92 Q N 0.391 120.278 119.800 0.145 0.000 2.702 92 Q HA 0.370 4.696 4.340 -0.023 0.000 0.289 92 Q C -1.284 174.846 176.000 0.217 0.000 0.923 92 Q CA -0.816 55.112 55.803 0.209 0.000 0.787 92 Q CB 1.135 29.924 28.738 0.084 0.000 1.476 92 Q HN 0.156 nan 8.270 nan 0.000 0.402 93 F N -1.197 118.884 119.950 0.219 0.000 2.611 93 F HA 0.961 5.478 4.527 -0.017 0.000 0.324 93 F C -0.621 175.191 175.800 0.019 0.000 1.061 93 F CA -0.604 57.426 58.000 0.049 0.000 0.954 93 F CB 1.953 40.935 39.000 -0.031 0.000 1.301 93 F HN 0.903 nan 8.300 nan 0.000 0.482 94 H N -0.994 118.146 119.070 0.117 0.000 2.932 94 H HA 0.586 5.132 4.556 -0.016 0.000 0.307 94 H C -2.378 172.770 175.328 -0.300 0.000 1.391 94 H CA -1.195 54.767 56.048 -0.142 0.000 1.130 94 H CB 1.433 31.125 29.762 -0.117 0.000 1.836 94 H HN 0.673 nan 8.280 nan 0.000 0.522 95 F N -0.225 119.669 119.950 -0.095 0.000 2.631 95 F HA 0.516 5.025 4.527 -0.030 0.000 0.328 95 F C 0.113 175.943 175.800 0.051 0.000 1.067 95 F CA -0.672 57.368 58.000 0.067 0.000 0.969 95 F CB 1.879 41.073 39.000 0.324 0.000 1.332 95 F HN 0.420 nan 8.300 nan 0.000 0.490 96 H N -0.005 119.404 119.070 0.565 0.000 2.589 96 H HA 0.372 4.918 4.556 -0.017 0.000 0.351 96 H C -1.475 174.185 175.328 0.553 0.000 1.074 96 H CA -0.886 55.386 56.048 0.373 0.000 1.203 96 H CB 2.126 32.061 29.762 0.288 0.000 1.558 96 H HN 0.813 nan 8.280 nan 0.000 0.522 97 W N 1.527 123.068 121.300 0.401 0.000 3.018 97 W HA 0.688 5.325 4.660 -0.039 0.000 0.352 97 W C -0.774 175.939 176.519 0.324 0.000 1.230 97 W CA -1.343 56.190 57.345 0.312 0.000 1.162 97 W CB 0.472 30.124 29.460 0.321 0.000 1.483 97 W HN 0.683 nan 8.180 nan 0.000 0.584 98 G N -0.250 108.818 108.800 0.447 0.000 2.601 98 G HA2 0.422 4.369 3.960 -0.023 0.000 0.317 98 G HA3 0.422 4.369 3.960 -0.023 0.000 0.317 98 G C 0.264 175.386 174.900 0.371 0.000 1.246 98 G CA -0.413 44.907 45.100 0.367 0.000 1.012 98 G HN 0.903 nan 8.290 nan 0.000 0.494 99 S N -1.397 114.480 115.700 0.296 0.000 2.496 99 S HA 0.265 4.722 4.470 -0.023 0.000 0.224 99 S C 0.727 175.434 174.600 0.178 0.000 0.996 99 S CA 0.154 58.493 58.200 0.232 0.000 0.927 99 S CB -0.199 63.117 63.200 0.194 0.000 0.774 99 S HN 0.299 nan 8.310 nan 0.000 0.524 100 L N 0.594 121.913 121.223 0.161 0.000 2.415 100 L HA 0.426 4.753 4.340 -0.023 0.000 0.256 100 L C -0.193 176.726 176.870 0.082 0.000 1.010 100 L CA -0.846 54.057 54.840 0.105 0.000 0.826 100 L CB 1.876 43.987 42.059 0.087 0.000 1.405 100 L HN -0.137 nan 8.230 nan 0.000 0.410 101 D N 1.080 121.509 120.400 0.048 0.000 2.263 101 D HA -0.085 4.542 4.640 -0.023 0.000 0.208 101 D C 1.665 177.966 176.300 0.001 0.000 0.971 101 D CA 1.178 55.194 54.000 0.027 0.000 0.867 101 D CB 0.065 40.871 40.800 0.009 0.000 0.929 101 D HN 0.780 nan 8.370 nan 0.000 0.492 102 G N -0.027 108.769 108.800 -0.006 0.000 3.061 102 G HA2 0.014 3.960 3.960 -0.023 0.000 0.208 102 G HA3 0.014 3.960 3.960 -0.023 0.000 0.208 102 G C 0.359 175.210 174.900 -0.081 0.000 1.175 102 G CA -0.006 45.067 45.100 -0.045 0.000 0.812 102 G HN 0.381 nan 8.290 nan 0.000 0.523 103 Q N -3.734 116.016 119.800 -0.084 0.000 2.633 103 Q HA 0.569 4.896 4.340 -0.023 0.000 0.289 103 Q C 0.070 175.911 176.000 -0.264 0.000 0.940 103 Q CA -0.495 55.157 55.803 -0.252 0.000 0.785 103 Q CB 1.243 29.895 28.738 -0.143 0.000 1.467 103 Q HN 0.445 nan 8.270 nan 0.000 0.401 104 G N 0.465 108.843 108.800 -0.703 0.000 3.110 104 G HA2 -0.162 3.784 3.960 -0.023 0.000 0.205 104 G HA3 -0.162 3.784 3.960 -0.023 0.000 0.205 104 G C 0.059 174.781 174.900 -0.297 0.000 1.019 104 G CA 0.081 44.918 45.100 -0.438 0.000 0.826 104 G HN 1.193 nan 8.290 nan 0.000 0.481 105 S N 0.331 115.911 115.700 -0.201 0.000 2.603 105 S HA 0.648 5.104 4.470 -0.023 0.000 0.268 105 S C 0.810 175.416 174.600 0.011 0.000 1.317 105 S CA 0.505 58.768 58.200 0.105 0.000 1.012 105 S CB 2.221 65.642 63.200 0.370 0.000 0.926 105 S HN 0.337 nan 8.310 nan 0.000 0.539 106 E N 0.632 120.943 120.200 0.184 0.000 2.057 106 E HA 0.045 4.381 4.350 -0.023 0.000 0.191 106 E C -0.082 176.529 176.600 0.018 0.000 0.959 106 E CA 0.406 56.875 56.400 0.114 0.000 0.828 106 E CB -0.239 29.470 29.700 0.016 0.000 0.800 106 E HN 0.771 nan 8.360 nan 0.000 0.460 107 H N 0.616 119.795 119.070 0.182 0.000 2.757 107 H HA 0.105 4.647 4.556 -0.023 0.000 0.370 107 H C 0.130 175.614 175.328 0.259 0.000 1.172 107 H CA 0.618 56.774 56.048 0.180 0.000 1.426 107 H CB 0.809 30.702 29.762 0.218 0.000 1.438 107 H HN 0.069 nan 8.280 nan 0.000 0.612 108 T N -1.401 113.280 114.554 0.210 0.000 2.901 108 T HA 0.615 4.952 4.350 -0.023 0.000 0.293 108 T C -0.991 173.677 174.700 -0.053 0.000 1.084 108 T CA -1.032 61.088 62.100 0.032 0.000 1.008 108 T CB 1.212 70.056 68.868 -0.040 0.000 1.170 108 T HN 0.279 nan 8.240 nan 0.000 0.509 109 V N 2.195 122.025 119.914 -0.141 0.000 2.349 109 V HA 0.363 4.469 4.120 -0.023 0.000 0.284 109 V C -0.604 175.406 176.094 -0.141 0.000 1.014 109 V CA -0.711 61.478 62.300 -0.185 0.000 0.826 109 V CB 0.751 32.496 31.823 -0.129 0.000 1.009 109 V HN 1.114 nan 8.190 nan 0.000 0.431 110 D N 5.088 125.407 120.400 -0.135 0.000 2.686 110 D HA -0.182 4.444 4.640 -0.023 0.000 0.235 110 D C 1.096 177.350 176.300 -0.076 0.000 1.160 110 D CA 0.959 54.914 54.000 -0.074 0.000 0.645 110 D CB -0.420 40.365 40.800 -0.025 0.000 1.039 110 D HN 0.836 nan 8.370 nan 0.000 0.423 111 K N -2.827 117.521 120.400 -0.087 0.000 3.584 111 K HA -0.266 4.041 4.320 -0.023 0.000 0.300 111 K C 0.623 177.155 176.600 -0.113 0.000 1.285 111 K CA 1.360 57.599 56.287 -0.081 0.000 1.008 111 K CB -1.274 31.191 32.500 -0.058 0.000 1.271 111 K HN 0.580 nan 8.250 nan 0.000 0.447 112 K N 2.563 122.870 120.400 -0.155 0.000 2.368 112 K HA 0.103 4.409 4.320 -0.023 0.000 0.282 112 K C -0.446 175.986 176.600 -0.281 0.000 1.035 112 K CA 0.206 56.350 56.287 -0.238 0.000 0.973 112 K CB 0.459 32.759 32.500 -0.333 0.000 0.957 112 K HN 0.000 nan 8.250 nan 0.000 0.474 113 K N 3.831 124.065 120.400 -0.278 0.000 2.211 113 K HA 0.157 4.464 4.320 -0.023 0.000 0.275 113 K C -0.759 175.655 176.600 -0.309 0.000 1.024 113 K CA -0.530 55.602 56.287 -0.258 0.000 0.887 113 K CB 0.786 33.125 32.500 -0.268 0.000 1.084 113 K HN 0.392 nan 8.250 nan 0.000 0.463 114 Y N 0.242 120.427 120.300 -0.191 0.000 2.295 114 Y HA 0.074 4.610 4.550 -0.023 0.000 0.331 114 Y C 1.546 177.419 175.900 -0.045 0.000 1.311 114 Y CA 0.050 58.092 58.100 -0.098 0.000 1.430 114 Y CB 0.810 39.260 38.460 -0.016 0.000 1.339 114 Y HN 0.728 nan 8.280 nan 0.000 0.552 115 A N 0.835 123.764 122.820 0.181 0.000 2.014 115 A HA 0.369 4.676 4.320 -0.023 0.000 0.218 115 A C 0.803 178.502 177.584 0.192 0.000 1.163 115 A CA 1.499 53.609 52.037 0.121 0.000 0.652 115 A CB -0.526 18.527 19.000 0.089 0.000 0.808 115 A HN 0.736 nan 8.150 nan 0.000 0.449 116 A N -1.598 121.388 122.820 0.277 0.000 2.564 116 A HA 0.667 4.974 4.320 -0.023 0.000 0.291 116 A C -1.029 176.799 177.584 0.407 0.000 1.102 116 A CA -0.131 52.128 52.037 0.369 0.000 0.660 116 A CB 0.759 19.987 19.000 0.380 0.000 1.283 116 A HN 0.259 nan 8.150 nan 0.000 0.430 117 E N 0.063 120.528 120.200 0.443 0.000 2.304 117 E HA 0.494 4.830 4.350 -0.023 0.000 0.277 117 E C -2.119 174.595 176.600 0.189 0.000 0.898 117 E CA -0.650 55.928 56.400 0.298 0.000 0.764 117 E CB 1.731 31.587 29.700 0.259 0.000 1.216 117 E HN 0.759 nan 8.360 nan 0.000 0.419 118 L N 4.489 125.755 121.223 0.071 0.000 2.307 118 L HA 0.439 4.765 4.340 -0.023 0.000 0.282 118 L C -1.424 175.372 176.870 -0.124 0.000 1.051 118 L CA -0.098 54.592 54.840 -0.250 0.000 0.804 118 L CB 0.979 42.902 42.059 -0.227 0.000 1.197 118 L HN 0.648 nan 8.230 nan 0.000 0.431 119 H N 5.360 124.263 119.070 -0.278 0.000 2.589 119 H HA 0.495 5.037 4.556 -0.023 0.000 0.335 119 H C -1.088 174.153 175.328 -0.144 0.000 1.019 119 H CA -0.877 55.083 56.048 -0.146 0.000 1.213 119 H CB 1.483 31.143 29.762 -0.170 0.000 1.472 119 H HN 0.478 nan 8.280 nan 0.000 0.508 120 L N 4.568 125.850 121.223 0.099 0.000 2.276 120 L HA 0.280 4.606 4.340 -0.023 0.000 0.286 120 L C -0.445 176.409 176.870 -0.026 0.000 1.024 120 L CA -0.691 54.186 54.840 0.062 0.000 0.826 120 L CB 1.265 43.412 42.059 0.146 0.000 1.211 120 L HN 0.353 nan 8.230 nan 0.000 0.422 121 V N 2.592 122.461 119.914 -0.075 0.000 2.465 121 V HA 0.377 4.483 4.120 -0.023 0.000 0.279 121 V C -0.457 175.548 176.094 -0.149 0.000 1.045 121 V CA -0.611 61.693 62.300 0.007 0.000 0.938 121 V CB 0.879 32.814 31.823 0.187 0.000 0.986 121 V HN 0.639 nan 8.190 nan 0.000 0.467 122 H N 3.182 122.349 119.070 0.162 0.000 2.768 122 H HA 0.629 5.174 4.556 -0.020 0.000 0.371 122 H C -0.790 174.750 175.328 0.354 0.000 1.151 122 H CA -0.684 55.476 56.048 0.187 0.000 1.165 122 H CB 1.561 31.379 29.762 0.092 0.000 1.722 122 H HN 0.797 nan 8.280 nan 0.000 0.543 123 W N 1.248 122.759 121.300 0.352 0.000 2.666 123 W HA 0.425 5.071 4.660 -0.023 0.000 0.334 123 W C -0.651 175.885 176.519 0.030 0.000 1.051 123 W CA -0.929 56.556 57.345 0.232 0.000 1.224 123 W CB 0.929 30.520 29.460 0.219 0.000 1.405 123 W HN 0.464 nan 8.180 nan 0.000 0.513 124 N N 3.286 121.965 118.700 -0.036 0.000 2.427 124 N HA -0.015 4.711 4.740 -0.023 0.000 0.269 124 N C 0.615 175.987 175.510 -0.229 0.000 1.235 124 N CA 0.586 53.256 53.050 -0.634 0.000 0.934 124 N CB 0.789 38.928 38.487 -0.580 0.000 1.121 124 N HN 0.539 nan 8.380 nan 0.000 0.480 128 Y N 1.754 122.096 120.300 0.069 0.000 2.457 128 Y HA 0.329 4.866 4.550 -0.023 0.000 0.263 128 Y C 1.819 177.774 175.900 0.092 0.000 1.164 128 Y CA 0.578 58.715 58.100 0.062 0.000 1.274 128 Y CB 0.973 39.449 38.460 0.026 0.000 1.097 128 Y HN 0.448 nan 8.280 nan 0.000 0.523 129 G N 0.686 109.662 108.800 0.293 0.000 2.609 129 G HA2 -0.365 3.582 3.960 -0.023 0.000 0.235 129 G HA3 -0.365 3.582 3.960 -0.023 0.000 0.235 129 G C -0.015 174.966 174.900 0.134 0.000 1.177 129 G CA 0.825 46.072 45.100 0.244 0.000 0.707 129 G HN 0.515 nan 8.290 nan 0.000 0.513 130 D N -1.924 118.364 120.400 -0.187 0.000 2.596 130 D HA 0.597 5.223 4.640 -0.023 0.000 0.262 130 D C 0.611 176.353 176.300 -0.930 0.000 1.210 130 D CA -0.399 53.167 54.000 -0.723 0.000 0.873 130 D CB 0.134 40.731 40.800 -0.339 0.000 1.408 130 D HN 0.194 nan 8.370 nan 0.000 0.441 131 F N 0.826 119.998 119.950 -1.297 0.000 2.102 131 F HA 0.066 4.582 4.527 -0.017 0.000 0.298 131 F C 2.240 177.825 175.800 -0.357 0.000 1.105 131 F CA 2.387 59.882 58.000 -0.842 0.000 1.239 131 F CB -0.447 38.164 39.000 -0.649 0.000 0.991 131 F HN 0.513 nan 8.300 nan 0.000 0.474 132 G N 0.262 108.991 108.800 -0.118 0.000 2.462 132 G HA2 -0.226 3.720 3.960 -0.023 0.000 0.220 132 G HA3 -0.226 3.720 3.960 -0.023 0.000 0.220 132 G C 1.686 176.473 174.900 -0.188 0.000 1.121 132 G CA 0.723 45.762 45.100 -0.102 0.000 0.758 132 G HN 0.202 nan 8.290 nan 0.000 0.559 133 K N 0.722 121.009 120.400 -0.189 0.000 2.137 133 K HA 0.240 4.547 4.320 -0.023 0.000 0.202 133 K C 2.817 179.271 176.600 -0.243 0.000 1.052 133 K CA 0.915 57.107 56.287 -0.158 0.000 0.961 133 K CB -0.673 31.788 32.500 -0.065 0.000 0.741 133 K HN 0.230 nan 8.250 nan 0.000 0.452 134 A N 1.582 124.269 122.820 -0.223 0.000 1.933 134 A HA -0.119 4.188 4.320 -0.023 0.000 0.218 134 A C 2.046 179.426 177.584 -0.341 0.000 1.175 134 A CA 1.804 53.718 52.037 -0.205 0.000 0.628 134 A CB -0.732 18.272 19.000 0.006 0.000 0.814 134 A HN 0.148 nan 8.150 nan 0.000 0.444 135 V N -3.315 116.339 119.914 -0.434 0.000 3.623 135 V HA 0.067 4.173 4.120 -0.023 0.000 0.274 135 V C 0.876 176.825 176.094 -0.241 0.000 1.244 135 V CA 0.984 63.063 62.300 -0.368 0.000 1.182 135 V CB -0.454 31.086 31.823 -0.471 0.000 0.925 135 V HN 0.452 nan 8.190 nan 0.000 0.462 136 Q N 0.329 119.974 119.800 -0.259 0.000 2.172 136 Q HA 0.380 4.706 4.340 -0.023 0.000 0.217 136 Q C -0.159 175.695 176.000 -0.244 0.000 0.832 136 Q CA 0.199 55.880 55.803 -0.204 0.000 1.010 136 Q CB 0.942 29.577 28.738 -0.172 0.000 1.133 136 Q HN 0.716 nan 8.270 nan 0.000 0.489 137 Q N 0.386 120.001 119.800 -0.308 0.000 2.394 137 Q HA 0.319 4.646 4.340 -0.023 0.000 0.273 137 Q C -1.904 174.008 176.000 -0.146 0.000 1.089 137 Q CA -1.841 53.772 55.803 -0.316 0.000 0.812 137 Q CB 2.053 30.359 28.738 -0.721 0.000 1.353 137 Q HN -0.113 nan 8.270 nan 0.000 0.438 138 P HA -0.116 nan 4.420 nan 0.000 0.223 138 P C 0.049 177.372 177.300 0.039 0.000 1.151 138 P CA 1.233 64.330 63.100 -0.005 0.000 0.787 138 P CB 0.401 32.108 31.700 0.012 0.000 0.788 139 D N -1.403 119.049 120.400 0.088 0.000 2.788 139 D HA 0.167 4.794 4.640 -0.023 0.000 0.289 139 D C 1.488 177.964 176.300 0.293 0.000 1.340 139 D CA -0.583 53.530 54.000 0.189 0.000 0.831 139 D CB -0.835 40.097 40.800 0.221 0.000 1.103 139 D HN 0.003 nan 8.370 nan 0.000 0.476 140 G N 0.165 109.061 108.800 0.158 0.000 2.430 140 G HA2 0.129 4.075 3.960 -0.023 0.000 0.216 140 G HA3 0.129 4.075 3.960 -0.023 0.000 0.216 140 G C 0.631 175.687 174.900 0.260 0.000 1.146 140 G CA 0.286 45.490 45.100 0.175 0.000 0.793 140 G HN 0.288 nan 8.290 nan 0.000 0.537 141 L N -0.316 121.040 121.223 0.222 0.000 2.303 141 L HA 0.771 5.097 4.340 -0.023 0.000 0.266 141 L C -0.458 176.487 176.870 0.125 0.000 1.011 141 L CA -1.160 53.827 54.840 0.245 0.000 0.818 141 L CB 2.378 44.468 42.059 0.053 0.000 1.326 141 L HN 0.036 nan 8.230 nan 0.000 0.435 142 A N 1.426 124.244 122.820 -0.003 0.000 2.375 142 A HA 0.733 5.040 4.320 -0.023 0.000 0.295 142 A C -1.247 176.200 177.584 -0.227 0.000 1.066 142 A CA -0.419 51.393 52.037 -0.374 0.000 0.722 142 A CB 1.573 20.065 19.000 -0.845 0.000 1.206 142 A HN 0.325 nan 8.150 nan 0.000 0.435 143 V N 3.182 122.803 119.914 -0.487 0.000 2.448 143 V HA 0.420 4.526 4.120 -0.023 0.000 0.295 143 V C -0.566 175.355 176.094 -0.289 0.000 1.025 143 V CA -0.578 61.448 62.300 -0.457 0.000 0.859 143 V CB 1.487 32.664 31.823 -1.077 0.000 0.988 143 V HN 0.825 nan 8.190 nan 0.000 0.431 144 L N 5.018 126.224 121.223 -0.029 0.000 2.260 144 L HA 0.788 5.115 4.340 -0.023 0.000 0.289 144 L C 0.543 177.485 176.870 0.121 0.000 1.057 144 L CA 0.390 55.241 54.840 0.018 0.000 0.811 144 L CB 0.735 42.834 42.059 0.067 0.000 1.184 144 L HN 0.723 nan 8.230 nan 0.000 0.429 145 G N 6.391 115.286 108.800 0.160 0.000 2.372 145 G HA2 0.663 4.609 3.960 -0.023 0.000 0.323 145 G HA3 0.663 4.609 3.960 -0.023 0.000 0.323 145 G C -1.022 173.842 174.900 -0.060 0.000 1.152 145 G CA -0.416 44.812 45.100 0.213 0.000 0.906 145 G HN 0.590 nan 8.290 nan 0.000 0.460 146 I N 1.531 122.040 120.570 -0.101 0.000 2.534 146 I HA 0.319 4.476 4.170 -0.023 0.000 0.288 146 I C -0.884 175.130 176.117 -0.172 0.000 1.077 146 I CA -0.665 60.541 61.300 -0.157 0.000 1.051 146 I CB 2.202 40.186 38.000 -0.027 0.000 1.234 146 I HN 0.250 nan 8.210 nan 0.000 0.425 147 F N 5.738 125.647 119.950 -0.068 0.000 2.389 147 F HA 0.436 4.949 4.527 -0.023 0.000 0.337 147 F C -0.047 175.689 175.800 -0.106 0.000 1.112 147 F CA -0.360 57.508 58.000 -0.220 0.000 1.192 147 F CB 0.706 39.151 39.000 -0.925 0.000 1.185 147 F HN 0.139 nan 8.300 nan 0.000 0.552 148 L N 2.938 124.296 121.223 0.226 0.000 2.346 148 L HA 0.477 4.803 4.340 -0.023 0.000 0.276 148 L C -0.365 176.650 176.870 0.242 0.000 1.006 148 L CA -0.704 54.252 54.840 0.192 0.000 0.817 148 L CB 1.799 43.965 42.059 0.178 0.000 1.272 148 L HN 0.613 nan 8.230 nan 0.000 0.421 149 K N 1.600 122.120 120.400 0.200 0.000 2.340 149 K HA 0.837 5.143 4.320 -0.023 0.000 0.244 149 K C -1.342 175.308 176.600 0.083 0.000 0.973 149 K CA -0.933 55.473 56.287 0.198 0.000 0.828 149 K CB 2.010 34.657 32.500 0.245 0.000 1.226 149 K HN 0.170 nan 8.250 nan 0.000 0.437 150 V N 1.571 121.513 119.914 0.046 0.000 2.406 150 V HA 0.534 4.640 4.120 -0.023 0.000 0.272 150 V C 0.428 176.527 176.094 0.008 0.000 1.043 150 V CA 0.445 62.748 62.300 0.004 0.000 0.915 150 V CB 0.317 32.133 31.823 -0.012 0.000 0.988 150 V HN 1.097 nan 8.190 nan 0.000 0.466 151 G N 3.449 112.249 108.800 0.001 0.000 3.218 151 G HA2 0.258 4.205 3.960 -0.023 0.000 0.143 151 G HA3 0.258 4.205 3.960 -0.023 0.000 0.143 151 G C -0.228 174.670 174.900 -0.003 0.000 1.220 151 G CA -0.091 45.011 45.100 0.004 0.000 1.382 151 G HN 0.559 nan 8.290 nan 0.000 0.682 152 S N 0.788 116.490 115.700 0.003 0.000 2.593 152 S HA 0.575 5.031 4.470 -0.023 0.000 0.269 152 S C 0.678 175.276 174.600 -0.003 0.000 1.334 152 S CA 0.179 58.379 58.200 0.001 0.000 1.015 152 S CB 1.281 64.486 63.200 0.007 0.000 0.912 152 S HN 1.202 nan 8.310 nan 0.000 0.541 153 A N 1.420 124.237 122.820 -0.004 0.000 2.425 153 A HA 0.397 4.704 4.320 -0.023 0.000 0.242 153 A C 0.218 177.808 177.584 0.011 0.000 1.077 153 A CA -0.151 51.883 52.037 -0.006 0.000 0.781 153 A CB -0.007 18.991 19.000 -0.004 0.000 1.020 153 A HN 0.569 nan 8.150 nan 0.000 0.494 154 K N 2.521 122.932 120.400 0.019 0.000 2.292 154 K HA 0.451 4.758 4.320 -0.023 0.000 0.270 154 K C -2.300 174.342 176.600 0.069 0.000 1.062 154 K CA -2.239 54.077 56.287 0.048 0.000 0.916 154 K CB 1.063 33.601 32.500 0.063 0.000 1.166 154 K HN 0.278 nan 8.250 nan 0.000 0.458 155 P HA -0.103 nan 4.420 nan 0.000 0.216 155 P C 0.887 178.255 177.300 0.114 0.000 1.150 155 P CA 1.096 64.239 63.100 0.072 0.000 0.837 155 P CB 0.300 32.030 31.700 0.050 0.000 0.786 156 G N -0.686 108.190 108.800 0.126 0.000 2.509 156 G HA2 -0.186 3.761 3.960 -0.023 0.000 0.218 156 G HA3 -0.186 3.761 3.960 -0.023 0.000 0.218 156 G C 1.297 176.414 174.900 0.360 0.000 1.124 156 G CA 0.230 45.436 45.100 0.177 0.000 0.776 156 G HN 0.243 nan 8.290 nan 0.000 0.547 157 L N -0.284 121.116 121.223 0.294 0.000 2.477 157 L HA 0.308 4.634 4.340 -0.023 0.000 0.220 157 L C 2.503 179.533 176.870 0.267 0.000 1.106 157 L CA 1.013 56.054 54.840 0.335 0.000 0.851 157 L CB 0.030 42.218 42.059 0.214 0.000 0.994 157 L HN 0.202 nan 8.230 nan 0.000 0.462 158 Q N 0.296 120.218 119.800 0.202 0.000 2.135 158 Q HA -0.240 4.086 4.340 -0.023 0.000 0.204 158 Q C 2.026 178.129 176.000 0.171 0.000 0.981 158 Q CA 1.968 57.856 55.803 0.143 0.000 0.856 158 Q CB -0.062 28.734 28.738 0.096 0.000 0.902 158 Q HN 0.477 nan 8.270 nan 0.000 0.425 159 K N -1.069 119.491 120.400 0.268 0.000 2.147 159 K HA -0.083 4.224 4.320 -0.023 0.000 0.205 159 K C 1.923 178.712 176.600 0.314 0.000 1.049 159 K CA 1.211 57.675 56.287 0.295 0.000 0.936 159 K CB 0.004 32.724 32.500 0.366 0.000 0.722 159 K HN 0.060 nan 8.250 nan 0.000 0.446 160 V N 0.719 120.784 119.914 0.251 0.000 2.307 160 V HA -0.215 3.892 4.120 -0.023 0.000 0.245 160 V C 2.200 178.202 176.094 -0.154 0.000 1.045 160 V CA 1.427 63.723 62.300 -0.008 0.000 1.024 160 V CB -0.285 31.577 31.823 0.065 0.000 0.651 160 V HN 0.069 nan 8.190 nan 0.000 0.449 161 V N 0.449 120.358 119.914 -0.009 0.000 2.332 161 V HA -0.284 3.822 4.120 -0.023 0.000 0.248 161 V C 2.268 178.314 176.094 -0.081 0.000 1.055 161 V CA 2.259 64.536 62.300 -0.039 0.000 1.038 161 V CB -0.744 31.094 31.823 0.025 0.000 0.651 161 V HN 0.594 nan 8.190 nan 0.000 0.450 162 D N -0.554 119.832 120.400 -0.023 0.000 2.218 162 D HA -0.118 4.509 4.640 -0.023 0.000 0.204 162 D C 1.945 178.209 176.300 -0.060 0.000 0.976 162 D CA 1.195 55.184 54.000 -0.019 0.000 0.853 162 D CB -0.050 40.772 40.800 0.037 0.000 0.939 162 D HN 0.395 nan 8.370 nan 0.000 0.481 163 V N 0.763 120.611 119.914 -0.110 0.000 3.406 163 V HA 0.000 4.107 4.120 -0.023 0.000 0.263 163 V C 2.125 178.058 176.094 -0.268 0.000 1.172 163 V CA 0.281 62.483 62.300 -0.163 0.000 1.140 163 V CB -0.151 31.570 31.823 -0.170 0.000 0.784 163 V HN 0.128 nan 8.190 nan 0.000 0.467 164 L N -0.439 120.581 121.223 -0.338 0.000 2.127 164 L HA -0.168 4.159 4.340 -0.023 0.000 0.211 164 L C 2.294 179.023 176.870 -0.236 0.000 1.089 164 L CA 1.647 56.253 54.840 -0.390 0.000 0.757 164 L CB -0.739 41.052 42.059 -0.446 0.000 0.899 164 L HN 0.324 nan 8.230 nan 0.000 0.434 165 D N -0.007 120.294 120.400 -0.164 0.000 2.133 165 D HA -0.184 4.442 4.640 -0.023 0.000 0.195 165 D C 2.330 178.570 176.300 -0.100 0.000 0.997 165 D CA 1.877 55.813 54.000 -0.108 0.000 0.840 165 D CB 0.011 40.765 40.800 -0.076 0.000 0.947 165 D HN 0.375 nan 8.370 nan 0.000 0.452 166 S N -0.095 115.537 115.700 -0.112 0.000 2.562 166 S HA -0.040 4.416 4.470 -0.023 0.000 0.221 166 S C 1.402 175.937 174.600 -0.109 0.000 0.975 166 S CA -0.097 58.046 58.200 -0.095 0.000 0.918 166 S CB -0.420 62.730 63.200 -0.084 0.000 0.772 166 S HN 0.414 nan 8.310 nan 0.000 0.531 167 I N -2.086 118.396 120.570 -0.148 0.000 3.158 167 I HA 0.511 4.667 4.170 -0.023 0.000 0.344 167 I C 1.032 177.079 176.117 -0.116 0.000 1.459 167 I CA -0.773 60.445 61.300 -0.138 0.000 0.956 167 I CB 0.466 38.354 38.000 -0.186 0.000 1.793 167 I HN -0.058 nan 8.210 nan 0.000 0.522 168 K N 1.649 121.995 120.400 -0.089 0.000 2.063 168 K HA -0.065 4.242 4.320 -0.023 0.000 0.208 168 K C 0.727 177.304 176.600 -0.037 0.000 1.048 168 K CA 1.903 58.151 56.287 -0.066 0.000 0.928 168 K CB 0.084 32.556 32.500 -0.047 0.000 0.713 168 K HN 0.706 nan 8.250 nan 0.000 0.442 169 T N -1.322 113.215 114.554 -0.029 0.000 2.940 169 T HA 0.218 4.555 4.350 -0.023 0.000 0.288 169 T C -0.560 174.135 174.700 -0.009 0.000 1.033 169 T CA -1.115 60.981 62.100 -0.007 0.000 1.033 169 T CB 1.881 70.747 68.868 -0.003 0.000 1.079 169 T HN 0.050 nan 8.240 nan 0.000 0.496 170 K N 0.235 120.640 120.400 0.009 0.000 2.511 170 K HA 0.247 4.554 4.320 -0.023 0.000 0.280 170 K C 1.327 177.915 176.600 -0.021 0.000 1.008 170 K CA 1.324 57.611 56.287 -0.002 0.000 1.050 170 K CB -0.567 31.941 32.500 0.013 0.000 0.889 170 K HN 1.171 nan 8.250 nan 0.000 0.484 171 G N 3.331 112.110 108.800 -0.035 0.000 2.234 171 G HA2 -0.233 3.713 3.960 -0.023 0.000 0.235 171 G HA3 -0.233 3.713 3.960 -0.023 0.000 0.235 171 G C -0.266 174.607 174.900 -0.043 0.000 0.997 171 G CA 0.007 45.083 45.100 -0.040 0.000 0.623 171 G HN 0.614 nan 8.290 nan 0.000 0.514 172 K N 1.250 121.622 120.400 -0.046 0.000 2.237 172 K HA 0.553 4.860 4.320 -0.023 0.000 0.270 172 K C 0.306 176.864 176.600 -0.070 0.000 1.015 172 K CA 0.577 56.831 56.287 -0.055 0.000 0.949 172 K CB 1.371 33.836 32.500 -0.058 0.000 0.976 172 K HN 0.583 nan 8.250 nan 0.000 0.472 173 S N -0.074 115.584 115.700 -0.070 0.000 2.595 173 S HA 0.799 5.256 4.470 -0.023 0.000 0.281 173 S C -1.210 173.343 174.600 -0.078 0.000 1.117 173 S CA -1.018 57.132 58.200 -0.084 0.000 0.873 173 S CB 2.114 65.272 63.200 -0.070 0.000 1.108 173 S HN 0.663 nan 8.310 nan 0.000 0.477 174 A N 1.072 123.839 122.820 -0.087 0.000 2.454 174 A HA 0.720 5.027 4.320 -0.023 0.000 0.302 174 A C -0.989 176.593 177.584 -0.004 0.000 1.079 174 A CA -0.843 51.165 52.037 -0.048 0.000 0.731 174 A CB 0.834 19.804 19.000 -0.051 0.000 1.299 174 A HN 0.840 nan 8.150 nan 0.000 0.413 175 D N 0.237 120.652 120.400 0.024 0.000 2.488 175 D HA 0.230 4.856 4.640 -0.023 0.000 0.238 175 D C -1.171 175.220 176.300 0.153 0.000 1.138 175 D CA 1.373 55.401 54.000 0.047 0.000 0.873 175 D CB 0.609 41.421 40.800 0.021 0.000 1.183 175 D HN 0.352 nan 8.370 nan 0.000 0.458 176 F N 1.691 121.582 119.950 -0.098 0.000 2.577 176 F HA 0.049 4.570 4.527 -0.010 0.000 0.359 176 F C 0.036 175.787 175.800 -0.082 0.000 1.535 176 F CA -0.498 57.440 58.000 -0.103 0.000 1.093 176 F CB 0.308 39.207 39.000 -0.169 0.000 1.613 176 F HN 0.077 nan 8.300 nan 0.000 0.558 177 T N -2.028 112.430 114.554 -0.161 0.000 2.874 177 T HA 0.304 4.641 4.350 -0.023 0.000 0.281 177 T C 0.633 175.231 174.700 -0.171 0.000 0.994 177 T CA 0.042 62.056 62.100 -0.143 0.000 1.015 177 T CB 1.104 69.930 68.868 -0.070 0.000 1.028 177 T HN 0.458 nan 8.240 nan 0.000 0.523 178 N N -1.529 117.117 118.700 -0.090 0.000 2.741 178 N HA -0.188 4.538 4.740 -0.023 0.000 0.251 178 N C -0.831 174.642 175.510 -0.063 0.000 1.112 178 N CA 0.591 53.605 53.050 -0.061 0.000 0.750 178 N CB -1.705 36.743 38.487 -0.064 0.000 1.119 178 N HN 0.648 nan 8.380 nan 0.000 0.561 179 F N 1.683 121.495 119.950 -0.231 0.000 2.427 179 F HA 0.319 4.838 4.527 -0.014 0.000 0.352 179 F C 0.326 176.187 175.800 0.100 0.000 1.100 179 F CA -0.904 57.009 58.000 -0.145 0.000 1.191 179 F CB 0.736 39.587 39.000 -0.248 0.000 1.128 179 F HN -0.055 nan 8.300 nan 0.000 0.533 180 D N 8.463 128.421 120.400 -0.737 0.000 2.412 180 D HA 0.265 4.892 4.640 -0.023 0.000 0.224 180 D C -1.758 174.229 176.300 -0.520 0.000 1.093 180 D CA -2.433 51.320 54.000 -0.411 0.000 0.850 180 D CB 1.601 42.236 40.800 -0.276 0.000 1.046 180 D HN 0.300 nan 8.370 nan 0.000 0.507 181 P HA -0.083 nan 4.420 nan 0.000 0.228 181 P C 1.021 178.384 177.300 0.105 0.000 1.151 181 P CA 0.406 63.558 63.100 0.087 0.000 0.770 181 P CB 0.442 32.141 31.700 -0.003 0.000 0.786 182 R N -0.179 120.377 120.500 0.092 0.000 2.193 182 R HA -0.014 4.313 4.340 -0.023 0.000 0.229 182 R C 2.394 178.715 176.300 0.036 0.000 1.110 182 R CA 1.232 57.394 56.100 0.104 0.000 0.988 182 R CB -0.944 29.394 30.300 0.062 0.000 0.871 182 R HN 0.234 nan 8.270 nan 0.000 0.458 183 G N 0.202 108.991 108.800 -0.018 0.000 2.848 183 G HA2 -0.056 3.890 3.960 -0.023 0.000 0.208 183 G HA3 -0.056 3.890 3.960 -0.023 0.000 0.208 183 G C 1.050 175.997 174.900 0.079 0.000 1.152 183 G CA 0.040 45.146 45.100 0.011 0.000 0.789 183 G HN 0.174 nan 8.290 nan 0.000 0.531 184 L N 0.086 121.364 121.223 0.092 0.000 2.693 184 L HA 0.397 4.723 4.340 -0.023 0.000 0.235 184 L C 0.329 177.241 176.870 0.070 0.000 1.127 184 L CA -0.178 54.727 54.840 0.108 0.000 0.914 184 L CB 0.188 42.295 42.059 0.080 0.000 1.193 184 L HN 0.045 nan 8.230 nan 0.000 0.502 185 L N 1.847 123.101 121.223 0.052 0.000 2.334 185 L HA 0.397 4.724 4.340 -0.023 0.000 0.277 185 L C -1.819 175.062 176.870 0.017 0.000 1.075 185 L CA -1.783 53.072 54.840 0.026 0.000 0.804 185 L CB 0.725 42.785 42.059 0.003 0.000 1.174 185 L HN -0.129 nan 8.230 nan 0.000 0.438 186 P HA 0.144 nan 4.420 nan 0.000 0.279 186 P C 0.011 177.303 177.300 -0.013 0.000 1.282 186 P CA -0.415 62.687 63.100 0.004 0.000 0.788 186 P CB 1.026 32.727 31.700 0.002 0.000 1.139 187 E N -0.612 119.577 120.200 -0.017 0.000 2.051 187 E HA -0.073 4.264 4.350 -0.023 0.000 0.192 187 E C 0.928 177.503 176.600 -0.041 0.000 0.991 187 E CA 1.068 57.452 56.400 -0.027 0.000 0.799 187 E CB -0.253 29.431 29.700 -0.027 0.000 0.748 187 E HN 0.327 nan 8.360 nan 0.000 0.449 188 S N -0.256 115.411 115.700 -0.055 0.000 2.585 188 S HA 0.242 4.699 4.470 -0.023 0.000 0.277 188 S C 0.438 175.001 174.600 -0.063 0.000 1.241 188 S CA -0.556 57.600 58.200 -0.074 0.000 1.041 188 S CB 0.707 63.834 63.200 -0.122 0.000 0.987 188 S HN 0.147 nan 8.310 nan 0.000 0.512 189 L N 2.590 123.786 121.223 -0.044 0.000 2.741 189 L HA 0.287 4.614 4.340 -0.023 0.000 0.237 189 L C -0.187 176.723 176.870 0.066 0.000 1.178 189 L CA -0.267 54.577 54.840 0.006 0.000 0.973 189 L CB -0.064 42.002 42.059 0.012 0.000 1.255 189 L HN 0.537 nan 8.230 nan 0.000 0.498 190 D N 1.289 121.643 120.400 -0.078 0.000 2.488 190 D HA 0.154 4.780 4.640 -0.023 0.000 0.238 190 D C -0.392 175.838 176.300 -0.115 0.000 1.138 190 D CA 0.815 54.707 54.000 -0.181 0.000 0.873 190 D CB 0.545 40.991 40.800 -0.591 0.000 1.183 190 D HN 0.135 nan 8.370 nan 0.000 0.458 191 Y N -1.214 119.065 120.300 -0.036 0.000 2.655 191 Y HA 0.641 5.178 4.550 -0.022 0.000 0.336 191 Y C -1.329 174.567 175.900 -0.007 0.000 1.154 191 Y CA -1.495 56.576 58.100 -0.049 0.000 1.055 191 Y CB 1.105 39.575 38.460 0.018 0.000 1.295 191 Y HN 0.225 nan 8.280 nan 0.000 0.465 192 W N 0.922 122.484 121.300 0.435 0.000 2.606 192 W HA 0.604 5.250 4.660 -0.024 0.000 0.332 192 W C -0.702 176.073 176.519 0.427 0.000 1.052 192 W CA -0.698 56.835 57.345 0.312 0.000 1.223 192 W CB 2.334 31.947 29.460 0.255 0.000 1.383 192 W HN 0.704 nan 8.180 nan 0.000 0.524 193 T N 2.795 117.699 114.554 0.584 0.000 2.900 193 T HA 0.704 5.040 4.350 -0.023 0.000 0.295 193 T C -1.592 173.366 174.700 0.430 0.000 1.044 193 T CA -0.187 62.180 62.100 0.446 0.000 0.995 193 T CB 1.468 70.553 68.868 0.361 0.000 1.072 193 T HN 0.328 nan 8.240 nan 0.000 0.473 194 Y N 1.646 122.082 120.300 0.226 0.000 2.641 194 Y HA 0.746 5.282 4.550 -0.023 0.000 0.333 194 Y C -3.306 172.725 175.900 0.218 0.000 1.174 194 Y CA -2.448 55.764 58.100 0.185 0.000 1.057 194 Y CB 0.617 39.172 38.460 0.158 0.000 1.322 194 Y HN 0.406 nan 8.280 nan 0.000 0.457 195 P HA 0.562 nan 4.420 nan 0.000 0.292 195 P C -0.482 176.902 177.300 0.141 0.000 1.287 195 P CA 0.304 63.444 63.100 0.068 0.000 0.800 195 P CB 2.002 33.775 31.700 0.121 0.000 0.945 196 G N 1.554 110.428 108.800 0.124 0.000 2.827 196 G HA2 0.616 4.562 3.960 -0.023 0.000 0.202 196 G HA3 0.616 4.562 3.960 -0.023 0.000 0.202 196 G C -0.984 174.085 174.900 0.282 0.000 1.185 196 G CA -0.272 45.015 45.100 0.311 0.000 0.920 196 G HN 0.651 nan 8.290 nan 0.000 0.550 197 S N -1.412 114.535 115.700 0.412 0.000 2.732 197 S HA 0.742 5.199 4.470 -0.023 0.000 0.293 197 S C -0.488 174.343 174.600 0.386 0.000 1.159 197 S CA -0.763 57.609 58.200 0.287 0.000 0.847 197 S CB 1.119 64.437 63.200 0.197 0.000 1.169 197 S HN 0.615 nan 8.310 nan 0.000 0.501 198 L N 1.357 122.701 121.223 0.201 0.000 2.467 198 L HA 0.274 4.601 4.340 -0.023 0.000 0.270 198 L C 1.627 178.631 176.870 0.223 0.000 1.205 198 L CA 0.135 55.105 54.840 0.215 0.000 0.828 198 L CB 0.945 43.065 42.059 0.101 0.000 1.101 198 L HN 1.119 nan 8.230 nan 0.000 0.479 199 T N -3.745 110.980 114.554 0.285 0.000 3.069 199 T HA 0.084 4.420 4.350 -0.023 0.000 0.252 199 T C 0.484 175.272 174.700 0.147 0.000 1.053 199 T CA -0.061 62.187 62.100 0.247 0.000 0.964 199 T CB -0.207 68.830 68.868 0.282 0.000 1.005 199 T HN 0.694 nan 8.240 nan 0.000 0.532 200 T N -0.343 114.147 114.554 -0.107 0.000 2.908 200 T HA 0.638 4.974 4.350 -0.023 0.000 0.290 200 T C -3.357 170.722 174.700 -1.035 0.000 1.034 200 T CA -2.535 59.136 62.100 -0.715 0.000 1.010 200 T CB 1.670 70.181 68.868 -0.595 0.000 1.068 200 T HN -0.213 nan 8.240 nan 0.000 0.481 201 P HA 0.158 nan 4.420 nan 0.000 0.265 201 P C -1.799 174.790 177.300 -1.185 0.000 1.193 201 P CA -1.051 60.941 63.100 -1.847 0.000 0.765 201 P CB 0.083 30.084 31.700 -2.832 0.000 0.823 202 P HA 0.151 nan 4.420 nan 0.000 0.253 202 P C 0.040 177.087 177.300 -0.423 0.000 1.459 202 P CA 0.000 62.634 63.100 -0.778 0.000 0.908 202 P CB -0.082 31.478 31.700 -0.233 0.000 1.470 203 L N -2.157 118.829 121.223 -0.395 0.000 3.737 203 L HA -0.216 4.110 4.340 -0.023 0.000 0.418 203 L C 0.297 177.140 176.870 -0.044 0.000 1.216 203 L CA 0.162 54.906 54.840 -0.160 0.000 0.915 203 L CB -2.160 39.836 42.059 -0.104 0.000 1.834 203 L HN 0.131 nan 8.230 nan 0.000 0.943 204 L N 0.625 121.817 121.223 -0.052 0.000 2.490 204 L HA 0.016 4.343 4.340 -0.023 0.000 0.274 204 L C 1.307 178.184 176.870 0.013 0.000 1.201 204 L CA 0.391 55.219 54.840 -0.020 0.000 0.869 204 L CB 0.172 42.202 42.059 -0.049 0.000 1.123 204 L HN 0.171 nan 8.230 nan 0.000 0.484 205 E N 2.405 122.618 120.200 0.021 0.000 2.110 205 E HA 0.103 4.439 4.350 -0.023 0.000 0.300 205 E C -0.167 176.442 176.600 0.016 0.000 1.278 205 E CA -0.238 56.189 56.400 0.045 0.000 1.365 205 E CB 0.089 29.822 29.700 0.055 0.000 1.283 205 E HN 0.634 nan 8.360 nan 0.000 0.490 206 C N 0.803 120.100 119.300 -0.006 0.000 3.255 206 C HA 0.227 4.673 4.460 -0.023 0.000 0.282 206 C C 0.575 175.548 174.990 -0.027 0.000 1.441 206 C CA -0.500 58.500 59.018 -0.030 0.000 1.785 206 C CB -0.317 27.376 27.740 -0.079 0.000 2.583 206 C HN 0.237 nan 8.230 nan 0.000 0.615 207 V N 1.418 121.300 119.914 -0.053 0.000 2.483 207 V HA 0.407 4.513 4.120 -0.023 0.000 0.295 207 V C 0.144 176.110 176.094 -0.214 0.000 1.035 207 V CA 0.204 62.390 62.300 -0.190 0.000 0.896 207 V CB 1.749 33.313 31.823 -0.431 0.000 0.986 207 V HN 0.310 nan 8.190 nan 0.000 0.447 208 T N 4.278 118.669 114.554 -0.272 0.000 2.738 208 T HA 0.308 4.645 4.350 -0.023 0.000 0.298 208 T C -0.572 173.897 174.700 -0.385 0.000 0.962 208 T CA -0.041 61.906 62.100 -0.256 0.000 0.972 208 T CB 0.082 68.806 68.868 -0.239 0.000 0.928 208 T HN 0.570 nan 8.240 nan 0.000 0.474 209 W N 3.533 124.618 121.300 -0.358 0.000 2.315 209 W HA 0.573 5.217 4.660 -0.026 0.000 0.316 209 W C 0.044 176.426 176.519 -0.229 0.000 1.211 209 W CA -0.744 56.389 57.345 -0.353 0.000 1.201 209 W CB 0.631 29.719 29.460 -0.619 0.000 1.184 209 W HN 0.457 nan 8.180 nan 0.000 0.544 210 I N 4.808 125.420 120.570 0.071 0.000 2.521 210 I HA 0.153 4.309 4.170 -0.023 0.000 0.277 210 I C -0.888 175.291 176.117 0.102 0.000 1.054 210 I CA -0.766 60.521 61.300 -0.022 0.000 1.117 210 I CB 0.804 38.599 38.000 -0.342 0.000 1.217 210 I HN -0.082 nan 8.210 nan 0.000 0.469 211 V N 6.667 126.727 119.914 0.243 0.000 2.350 211 V HA 0.349 4.455 4.120 -0.023 0.000 0.276 211 V C 0.465 176.723 176.094 0.273 0.000 1.028 211 V CA -0.560 61.849 62.300 0.182 0.000 0.860 211 V CB 1.427 33.326 31.823 0.127 0.000 0.990 211 V HN 0.482 nan 8.190 nan 0.000 0.453 212 L N 4.413 125.697 121.223 0.100 0.000 2.453 212 L HA 0.225 4.552 4.340 -0.023 0.000 0.272 212 L C 1.677 178.625 176.870 0.130 0.000 1.182 212 L CA 0.033 54.923 54.840 0.083 0.000 0.858 212 L CB 0.404 42.470 42.059 0.012 0.000 1.120 212 L HN 0.701 nan 8.230 nan 0.000 0.474 213 K N 2.374 122.719 120.400 -0.091 0.000 2.025 213 K HA -0.095 4.211 4.320 -0.023 0.000 0.207 213 K C 0.716 177.344 176.600 0.045 0.000 1.049 213 K CA 0.909 57.090 56.287 -0.176 0.000 0.933 213 K CB 0.191 32.223 32.500 -0.781 0.000 0.714 213 K HN 0.626 nan 8.250 nan 0.000 0.438 214 E N 2.598 122.774 120.200 -0.040 0.000 2.217 214 E HA 0.107 4.443 4.350 -0.023 0.000 0.279 214 E C -2.324 174.307 176.600 0.052 0.000 1.068 214 E CA -2.443 53.958 56.400 0.002 0.000 0.882 214 E CB 0.862 30.534 29.700 -0.048 0.000 1.039 214 E HN 0.165 nan 8.360 nan 0.000 0.418 215 P HA 0.134 nan 4.420 nan 0.000 0.276 215 P C -0.223 177.117 177.300 0.067 0.000 1.252 215 P CA -0.227 62.909 63.100 0.061 0.000 0.802 215 P CB 0.714 32.439 31.700 0.042 0.000 1.035 216 I N -2.508 118.107 120.570 0.075 0.000 2.676 216 I HA 0.534 4.690 4.170 -0.023 0.000 0.309 216 I C -0.169 175.996 176.117 0.079 0.000 0.990 216 I CA -0.724 60.620 61.300 0.073 0.000 1.168 216 I CB 1.542 39.590 38.000 0.080 0.000 1.343 216 I HN 0.052 nan 8.210 nan 0.000 0.482 217 S N 3.181 118.917 115.700 0.060 0.000 2.525 217 S HA 0.685 5.141 4.470 -0.023 0.000 0.290 217 S C -0.247 174.367 174.600 0.023 0.000 1.152 217 S CA -0.666 57.562 58.200 0.047 0.000 1.072 217 S CB 1.714 64.935 63.200 0.036 0.000 1.027 217 S HN 0.656 nan 8.310 nan 0.000 0.500 218 V N 0.488 120.397 119.914 -0.008 0.000 3.040 218 V HA 0.894 5.000 4.120 -0.023 0.000 0.312 218 V C -0.006 176.046 176.094 -0.071 0.000 1.115 218 V CA -1.093 61.171 62.300 -0.059 0.000 0.998 218 V CB 1.633 33.369 31.823 -0.145 0.000 1.042 218 V HN 0.856 nan 8.190 nan 0.000 0.433 219 S N 1.118 116.768 115.700 -0.083 0.000 2.632 219 S HA 0.335 4.791 4.470 -0.023 0.000 0.271 219 S C 1.324 175.866 174.600 -0.097 0.000 1.260 219 S CA 0.375 58.534 58.200 -0.069 0.000 1.010 219 S CB 1.293 64.463 63.200 -0.051 0.000 0.965 219 S HN 1.404 nan 8.310 nan 0.000 0.534 220 S N 0.769 116.429 115.700 -0.068 0.000 2.383 220 S HA -0.171 4.285 4.470 -0.023 0.000 0.229 220 S C 1.571 176.120 174.600 -0.085 0.000 1.030 220 S CA 1.890 60.049 58.200 -0.069 0.000 1.002 220 S CB -0.820 62.357 63.200 -0.039 0.000 0.829 220 S HN 0.808 nan 8.310 nan 0.000 0.467 221 E N 0.991 121.148 120.200 -0.072 0.000 2.110 221 E HA -0.111 4.226 4.350 -0.023 0.000 0.193 221 E C 2.376 178.913 176.600 -0.104 0.000 0.988 221 E CA 1.264 57.623 56.400 -0.068 0.000 0.804 221 E CB -0.225 29.447 29.700 -0.047 0.000 0.745 221 E HN 0.621 nan 8.360 nan 0.000 0.458 222 Q N -0.098 119.617 119.800 -0.141 0.000 2.050 222 Q HA -0.118 4.208 4.340 -0.023 0.000 0.202 222 Q C 2.244 178.010 176.000 -0.389 0.000 0.980 222 Q CA 1.684 57.359 55.803 -0.213 0.000 0.840 222 Q CB -0.020 28.587 28.738 -0.219 0.000 0.898 222 Q HN 0.218 nan 8.270 nan 0.000 0.424 223 V N 0.934 120.583 119.914 -0.442 0.000 2.515 223 V HA -0.217 3.889 4.120 -0.023 0.000 0.250 223 V C 2.164 178.079 176.094 -0.297 0.000 1.058 223 V CA 1.225 63.174 62.300 -0.584 0.000 1.064 223 V CB -0.595 30.995 31.823 -0.387 0.000 0.675 223 V HN 0.310 nan 8.190 nan 0.000 0.461 224 L N -0.267 120.858 121.223 -0.163 0.000 2.083 224 L HA -0.171 4.156 4.340 -0.023 0.000 0.209 224 L C 2.635 179.477 176.870 -0.046 0.000 1.083 224 L CA 1.643 56.443 54.840 -0.068 0.000 0.752 224 L CB -0.506 41.528 42.059 -0.042 0.000 0.899 224 L HN 0.298 nan 8.230 nan 0.000 0.433 225 K N -0.906 119.457 120.400 -0.062 0.000 2.148 225 K HA -0.122 4.185 4.320 -0.023 0.000 0.204 225 K C 2.044 178.647 176.600 0.005 0.000 1.050 225 K CA 0.980 57.251 56.287 -0.027 0.000 0.942 225 K CB -0.142 32.337 32.500 -0.035 0.000 0.724 225 K HN 0.083 nan 8.250 nan 0.000 0.446 226 F N 1.805 121.534 119.950 -0.369 0.000 2.126 226 F HA -0.123 4.399 4.527 -0.008 0.000 0.299 226 F C 2.067 177.709 175.800 -0.263 0.000 1.096 226 F CA 1.198 58.830 58.000 -0.614 0.000 1.255 226 F CB -0.489 37.754 39.000 -1.263 0.000 0.997 226 F HN -0.061 nan 8.300 nan 0.000 0.479 227 R N 0.109 120.671 120.500 0.104 0.000 2.328 227 R HA -0.086 4.240 4.340 -0.023 0.000 0.207 227 R C 1.688 178.073 176.300 0.140 0.000 1.056 227 R CA 0.594 56.839 56.100 0.242 0.000 1.016 227 R CB -0.216 30.200 30.300 0.193 0.000 0.872 227 R HN 0.268 nan 8.270 nan 0.000 0.471 228 K N 0.403 120.844 120.400 0.068 0.000 2.400 228 K HA 0.107 4.413 4.320 -0.023 0.000 0.194 228 K C 0.678 177.288 176.600 0.017 0.000 1.033 228 K CA 0.149 56.455 56.287 0.031 0.000 1.021 228 K CB 0.238 32.737 32.500 -0.000 0.000 0.808 228 K HN 0.120 nan 8.250 nan 0.000 0.505 229 L N 1.304 122.545 121.223 0.031 0.000 2.474 229 L HA -0.006 4.320 4.340 -0.023 0.000 0.259 229 L C 0.266 177.128 176.870 -0.013 0.000 1.232 229 L CA 0.186 55.030 54.840 0.008 0.000 0.821 229 L CB 0.213 42.309 42.059 0.061 0.000 1.108 229 L HN 0.113 nan 8.230 nan 0.000 0.495 230 N N -0.599 118.088 118.700 -0.022 0.000 2.314 230 N HA 0.257 4.984 4.740 -0.023 0.000 0.304 230 N C -0.129 175.388 175.510 0.012 0.000 1.073 230 N CA -0.688 52.356 53.050 -0.010 0.000 0.822 230 N CB 1.637 40.142 38.487 0.029 0.000 1.280 230 N HN 0.355 nan 8.380 nan 0.000 0.489 231 F N 0.520 120.504 119.950 0.056 0.000 2.416 231 F HA -0.004 4.487 4.527 -0.059 0.000 0.296 231 F C 1.576 177.380 175.800 0.007 0.000 1.099 231 F CA 0.177 58.197 58.000 0.034 0.000 1.427 231 F CB -0.181 38.844 39.000 0.042 0.000 1.079 231 F HN 0.484 nan 8.300 nan 0.000 0.536 232 N N 0.662 119.486 118.700 0.207 0.000 2.381 232 N HA 0.193 4.920 4.740 -0.023 0.000 0.254 232 N C 0.447 175.993 175.510 0.060 0.000 1.264 232 N CA 0.213 53.327 53.050 0.107 0.000 0.942 232 N CB 0.648 39.187 38.487 0.087 0.000 1.190 232 N HN 0.083 nan 8.380 nan 0.000 0.495 233 G N -0.872 107.948 108.800 0.033 0.000 2.504 233 G HA2 0.128 4.074 3.960 -0.023 0.000 0.288 233 G HA3 0.128 4.074 3.960 -0.023 0.000 0.288 233 G C -0.378 174.529 174.900 0.011 0.000 1.182 233 G CA -0.587 44.522 45.100 0.014 0.000 0.894 233 G HN 0.736 nan 8.290 nan 0.000 0.521 234 E N -0.487 119.714 120.200 0.002 0.000 2.568 234 E HA 0.234 4.570 4.350 -0.023 0.000 0.262 234 E C 1.464 178.065 176.600 0.002 0.000 0.961 234 E CA 1.201 57.601 56.400 -0.000 0.000 0.945 234 E CB 0.001 29.697 29.700 -0.007 0.000 0.924 234 E HN 1.058 nan 8.360 nan 0.000 0.467 235 G N 3.527 112.329 108.800 0.004 0.000 2.234 235 G HA2 -0.314 3.633 3.960 -0.023 0.000 0.260 235 G HA3 -0.314 3.633 3.960 -0.023 0.000 0.260 235 G C 0.138 175.044 174.900 0.010 0.000 0.987 235 G CA 0.532 45.635 45.100 0.005 0.000 0.625 235 G HN 0.601 nan 8.290 nan 0.000 0.532 236 E N 1.066 121.274 120.200 0.014 0.000 2.312 236 E HA 0.490 4.826 4.350 -0.023 0.000 0.259 236 E C -2.257 174.359 176.600 0.026 0.000 1.122 236 E CA -1.841 54.571 56.400 0.019 0.000 0.922 236 E CB 0.639 30.352 29.700 0.022 0.000 1.109 236 E HN 0.147 nan 8.360 nan 0.000 0.442 237 P HA -0.044 nan 4.420 nan 0.000 0.268 237 P C -0.961 176.368 177.300 0.050 0.000 1.204 237 P CA 0.240 63.361 63.100 0.035 0.000 0.768 237 P CB 0.392 32.112 31.700 0.033 0.000 0.842 238 E N 2.663 122.893 120.200 0.050 0.000 2.324 238 E HA 0.022 4.359 4.350 -0.023 0.000 0.271 238 E C -0.664 175.988 176.600 0.087 0.000 1.028 238 E CA -0.031 56.406 56.400 0.062 0.000 0.890 238 E CB 0.284 30.013 29.700 0.048 0.000 1.004 238 E HN 0.360 nan 8.360 nan 0.000 0.431 239 E N 4.602 124.876 120.200 0.123 0.000 2.267 239 E HA 0.226 4.563 4.350 -0.023 0.000 0.248 239 E C -0.701 176.011 176.600 0.186 0.000 0.899 239 E CA -0.395 56.117 56.400 0.187 0.000 0.764 239 E CB 1.222 31.072 29.700 0.250 0.000 1.227 239 E HN 0.487 nan 8.360 nan 0.000 0.421 240 L N 2.789 124.085 121.223 0.122 0.000 2.525 240 L HA 0.064 4.390 4.340 -0.023 0.000 0.278 240 L C 0.666 177.435 176.870 -0.168 0.000 1.218 240 L CA 0.384 55.243 54.840 0.031 0.000 0.878 240 L CB 0.252 42.352 42.059 0.069 0.000 1.127 240 L HN 0.551 nan 8.230 nan 0.000 0.492 241 M N 5.881 125.242 119.600 -0.398 0.000 2.618 241 M HA 0.298 4.764 4.480 -0.023 0.000 0.322 241 M C -0.735 175.326 176.300 -0.398 0.000 1.471 241 M CA -0.219 54.468 55.300 -1.022 0.000 1.450 241 M CB -0.199 32.052 32.600 -0.581 0.000 1.444 241 M HN 0.458 nan 8.290 nan 0.000 0.471 242 V N 0.705 120.402 119.914 -0.361 0.000 3.159 242 V HA 0.552 4.659 4.120 -0.023 0.000 0.308 242 V C -0.385 175.696 176.094 -0.021 0.000 1.190 242 V CA -1.027 61.228 62.300 -0.075 0.000 1.037 242 V CB 1.925 33.844 31.823 0.160 0.000 1.060 242 V HN 0.709 nan 8.190 nan 0.000 0.437 243 D N 2.077 122.515 120.400 0.062 0.000 2.689 243 D HA -0.153 4.473 4.640 -0.023 0.000 0.237 243 D C 0.134 176.314 176.300 -0.199 0.000 1.148 243 D CA 1.405 55.511 54.000 0.178 0.000 0.656 243 D CB -0.926 39.969 40.800 0.159 0.000 1.050 243 D HN 1.054 nan 8.370 nan 0.000 0.426 244 N N 0.353 118.844 118.700 -0.349 0.000 2.994 244 N HA 0.111 4.838 4.740 -0.023 0.000 0.306 244 N C -0.217 174.980 175.510 -0.521 0.000 1.348 244 N CA -0.608 51.838 53.050 -1.006 0.000 1.109 244 N CB -0.316 37.756 38.487 -0.692 0.000 1.415 244 N HN 0.351 nan 8.380 nan 0.000 0.529 245 W N -0.607 120.557 121.300 -0.226 0.000 2.761 245 W HA 0.550 5.195 4.660 -0.024 0.000 0.340 245 W C -0.285 176.399 176.519 0.275 0.000 1.072 245 W CA -1.087 56.327 57.345 0.114 0.000 1.215 245 W CB 0.698 30.212 29.460 0.090 0.000 1.420 245 W HN -0.094 nan 8.180 nan 0.000 0.519 246 R N 3.597 124.354 120.500 0.429 0.000 2.368 246 R HA 0.431 4.757 4.340 -0.023 0.000 0.302 246 R C -2.155 174.304 176.300 0.265 0.000 1.002 246 R CA -1.460 54.766 56.100 0.210 0.000 0.929 246 R CB 1.451 31.890 30.300 0.231 0.000 1.073 246 R HN 0.146 nan 8.270 nan 0.000 0.464 247 P HA 0.096 nan 4.420 nan 0.000 0.274 247 P C -1.025 176.335 177.300 0.099 0.000 1.256 247 P CA -0.389 62.870 63.100 0.265 0.000 0.795 247 P CB 0.522 32.324 31.700 0.170 0.000 1.038 248 A N 1.604 124.466 122.820 0.071 0.000 2.540 248 A HA 0.115 4.421 4.320 -0.023 0.000 0.239 248 A C 0.450 178.020 177.584 -0.024 0.000 1.061 248 A CA 0.291 52.320 52.037 -0.014 0.000 0.758 248 A CB -0.532 18.454 19.000 -0.024 0.000 0.991 248 A HN 0.421 nan 8.150 nan 0.000 0.502 249 Q N 1.067 120.842 119.800 -0.041 0.000 2.297 249 Q HA 0.470 4.797 4.340 -0.023 0.000 0.269 249 Q C -2.544 173.436 176.000 -0.033 0.000 1.051 249 Q CA -2.114 53.673 55.803 -0.026 0.000 0.869 249 Q CB 0.167 28.905 28.738 -0.001 0.000 1.346 249 Q HN 0.479 nan 8.270 nan 0.000 0.457 250 P HA -0.041 nan 4.420 nan 0.000 0.264 250 P C 0.501 177.788 177.300 -0.023 0.000 1.193 250 P CA -0.015 63.071 63.100 -0.024 0.000 0.763 250 P CB 0.456 32.147 31.700 -0.015 0.000 0.810 251 L N 4.044 125.243 121.223 -0.040 0.000 2.156 251 L HA -0.094 4.232 4.340 -0.023 0.000 0.208 251 L C 1.066 177.933 176.870 -0.005 0.000 1.095 251 L CA 1.514 56.327 54.840 -0.046 0.000 0.770 251 L CB -0.721 41.294 42.059 -0.073 0.000 0.914 251 L HN 0.412 nan 8.230 nan 0.000 0.439 252 K N -1.068 119.331 120.400 -0.001 0.000 1.939 252 K HA -0.360 3.946 4.320 -0.023 0.000 0.165 252 K C 0.375 176.986 176.600 0.018 0.000 1.508 252 K CA 1.590 57.885 56.287 0.012 0.000 0.525 252 K CB -1.393 31.121 32.500 0.025 0.000 0.615 252 K HN 0.276 nan 8.250 nan 0.000 0.888 253 N N 2.447 121.165 118.700 0.031 0.000 3.259 253 N HA 0.087 4.814 4.740 -0.023 0.000 0.308 253 N C -1.038 174.501 175.510 0.048 0.000 1.334 253 N CA 0.212 53.282 53.050 0.033 0.000 1.202 253 N CB 0.010 38.516 38.487 0.033 0.000 1.485 253 N HN 0.204 nan 8.380 nan 0.000 0.549 254 R N 0.102 120.630 120.500 0.046 0.000 2.795 254 R HA 0.366 4.692 4.340 -0.023 0.000 0.275 254 R C -0.735 175.597 176.300 0.053 0.000 0.981 254 R CA -0.868 55.276 56.100 0.073 0.000 0.917 254 R CB 1.911 32.281 30.300 0.116 0.000 1.202 254 R HN 0.360 nan 8.270 nan 0.000 0.469 255 Q N 2.550 122.396 119.800 0.077 0.000 2.337 255 Q HA 0.508 4.835 4.340 -0.023 0.000 0.266 255 Q C -0.723 175.337 176.000 0.099 0.000 1.023 255 Q CA -0.733 55.106 55.803 0.060 0.000 0.829 255 Q CB 2.084 30.853 28.738 0.052 0.000 1.306 255 Q HN 0.477 nan 8.270 nan 0.000 0.449 256 I N 2.215 122.828 120.570 0.072 0.000 2.359 256 I HA 0.342 4.499 4.170 -0.023 0.000 0.294 256 I C -0.136 176.066 176.117 0.142 0.000 0.987 256 I CA -0.899 60.479 61.300 0.129 0.000 1.225 256 I CB 1.149 39.170 38.000 0.034 0.000 1.366 256 I HN 0.366 nan 8.210 nan 0.000 0.466 257 K N 4.782 125.295 120.400 0.187 0.000 2.156 257 K HA 0.750 5.057 4.320 -0.023 0.000 0.254 257 K C -0.676 175.991 176.600 0.113 0.000 0.950 257 K CA -0.642 55.708 56.287 0.105 0.000 0.849 257 K CB 2.281 34.820 32.500 0.065 0.000 1.100 257 K HN 0.658 nan 8.250 nan 0.000 0.434 258 A N 0.734 123.511 122.820 -0.071 0.000 2.324 258 A HA 0.353 4.660 4.320 -0.023 0.000 0.330 258 A C 0.862 178.178 177.584 -0.447 0.000 1.165 258 A CA -0.396 51.413 52.037 -0.380 0.000 0.813 258 A CB 0.673 19.258 19.000 -0.693 0.000 1.197 258 A HN 0.734 nan 8.150 nan 0.000 0.484 259 S N 0.661 115.992 115.700 -0.615 0.000 2.528 259 S HA 0.249 4.705 4.470 -0.023 0.000 0.219 259 S C 0.153 174.757 174.600 0.005 0.000 0.985 259 S CA 0.182 58.099 58.200 -0.472 0.000 0.914 259 S CB -0.631 61.917 63.200 -1.088 0.000 0.776 259 S HN 1.001 nan 8.310 nan 0.000 0.526 260 F N -0.172 119.739 119.950 -0.065 0.000 2.546 260 F HA 0.820 5.333 4.527 -0.023 0.000 0.320 260 F C 0.023 175.693 175.800 -0.216 0.000 1.076 260 F CA -1.768 56.155 58.000 -0.127 0.000 0.928 260 F CB 0.847 39.712 39.000 -0.225 0.000 1.189 260 F HN -0.310 nan 8.300 nan 0.000 0.465 261 K N 0.000 120.180 120.400 -0.367 0.000 2.780 261 K HA 0.000 4.306 4.320 -0.023 0.000 0.191 261 K CA 0.000 55.982 56.287 -0.509 0.000 0.838 261 K CB 0.000 32.217 32.500 -0.472 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543