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 1a42_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 RQIKASF 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 0.000 175.375 175.328 0.078 0.000 0.993 4 H CA 0.000 56.083 56.048 0.058 0.000 1.023 4 H CB 0.000 29.805 29.762 0.071 0.000 1.292 5 W N 1.857 123.298 121.300 0.236 0.000 2.123 5 W HA 0.481 5.143 4.660 0.004 0.000 0.351 5 W C -0.333 176.195 176.519 0.015 0.000 1.292 5 W CA 0.563 57.962 57.345 0.090 0.000 1.263 5 W CB -0.399 28.959 29.460 -0.170 0.000 1.165 5 W HN 0.742 nan 8.180 nan 0.000 0.590 6 G N 1.166 110.089 108.800 0.206 0.000 2.474 6 G HA2 0.324 4.263 3.960 -0.037 0.000 0.234 6 G HA3 0.324 4.263 3.960 -0.037 0.000 0.234 6 G C -1.904 172.888 174.900 -0.181 0.000 1.204 6 G CA -0.681 44.273 45.100 -0.243 0.000 0.939 6 G HN 0.466 nan 8.290 nan 0.000 0.491 7 Y N 0.837 121.163 120.300 0.044 0.000 2.719 7 Y HA 0.508 5.028 4.550 -0.050 0.000 0.251 7 Y C 1.325 177.194 175.900 -0.051 0.000 1.159 7 Y CA -0.213 57.917 58.100 0.049 0.000 1.166 7 Y CB 1.099 39.578 38.460 0.031 0.000 1.219 7 Y HN 0.677 nan 8.280 nan 0.000 0.551 8 G N 0.115 108.931 108.800 0.027 0.000 2.502 8 G HA2 0.164 4.102 3.960 -0.037 0.000 0.305 8 G HA3 0.164 4.102 3.960 -0.037 0.000 0.305 8 G C 0.828 175.715 174.900 -0.023 0.000 1.190 8 G CA -0.523 44.583 45.100 0.010 0.000 0.933 8 G HN 0.193 nan 8.290 nan 0.000 0.503 9 K N -0.901 119.445 120.400 -0.090 0.000 2.089 9 K HA -0.227 4.071 4.320 -0.037 0.000 0.210 9 K C 1.869 178.308 176.600 -0.269 0.000 1.048 9 K CA 2.023 58.178 56.287 -0.220 0.000 0.926 9 K CB -0.184 32.082 32.500 -0.391 0.000 0.714 9 K HN 0.696 nan 8.250 nan 0.000 0.448 10 H N -0.998 118.051 119.070 -0.034 0.000 2.544 10 H HA 0.037 4.569 4.556 -0.039 0.000 0.269 10 H C 0.497 175.531 175.328 -0.490 0.000 0.970 10 H CA 1.011 56.940 56.048 -0.198 0.000 1.219 10 H CB 0.291 29.978 29.762 -0.126 0.000 1.421 10 H HN 0.443 nan 8.280 nan 0.000 0.555 11 N N -0.484 118.129 118.700 -0.145 0.000 2.301 11 N HA 0.108 4.826 4.740 -0.037 0.000 0.247 11 N C 0.462 176.102 175.510 0.216 0.000 1.347 11 N CA 0.165 53.199 53.050 -0.026 0.000 0.844 11 N CB -0.084 38.436 38.487 0.054 0.000 1.332 11 N HN 0.157 nan 8.380 nan 0.000 0.494 12 G N 1.214 110.105 108.800 0.152 0.000 2.553 12 G HA2 0.329 4.267 3.960 -0.037 0.000 0.278 12 G HA3 0.329 4.267 3.960 -0.037 0.000 0.278 12 G C -1.481 173.126 174.900 -0.488 0.000 1.349 12 G CA -1.203 43.895 45.100 -0.004 0.000 1.037 12 G HN -0.082 nan 8.290 nan 0.000 0.508 13 P HA -0.171 nan 4.420 nan 0.000 0.217 13 P C 1.370 178.220 177.300 -0.750 0.000 1.158 13 P CA 1.786 63.883 63.100 -1.671 0.000 0.887 13 P CB 0.065 31.140 31.700 -1.041 0.000 0.792 14 E N -2.036 117.919 120.200 -0.408 0.000 2.396 14 E HA -0.196 4.132 4.350 -0.037 0.000 0.200 14 E C 1.560 178.058 176.600 -0.171 0.000 1.023 14 E CA 1.184 57.434 56.400 -0.250 0.000 0.857 14 E CB -1.041 28.480 29.700 -0.297 0.000 0.775 14 E HN 0.550 nan 8.360 nan 0.000 0.525 15 H N -2.125 116.922 119.070 -0.039 0.000 2.885 15 H HA 0.086 4.621 4.556 -0.035 0.000 0.260 15 H C 0.811 176.201 175.328 0.103 0.000 0.985 15 H CA 0.101 56.166 56.048 0.028 0.000 1.210 15 H CB 0.094 29.895 29.762 0.064 0.000 1.466 15 H HN 0.213 nan 8.280 nan 0.000 0.493 16 W N 2.115 123.518 121.300 0.172 0.000 2.350 16 W HA -0.143 4.496 4.660 -0.035 0.000 0.289 16 W C 2.403 179.011 176.519 0.148 0.000 1.215 16 W CA 1.434 58.891 57.345 0.186 0.000 1.236 16 W CB -1.203 28.330 29.460 0.121 0.000 1.130 16 W HN 0.564 nan 8.180 nan 0.000 0.541 17 H N -0.605 118.646 119.070 0.302 0.000 2.489 17 H HA -0.055 4.480 4.556 -0.036 0.000 0.295 17 H C 1.747 177.144 175.328 0.115 0.000 1.082 17 H CA 1.876 58.034 56.048 0.183 0.000 1.295 17 H CB -0.662 29.158 29.762 0.097 0.000 1.380 17 H HN 0.031 nan 8.280 nan 0.000 0.548 18 K N -0.180 119.929 120.400 -0.486 0.000 2.283 18 K HA -0.079 4.219 4.320 -0.037 0.000 0.202 18 K C 0.848 177.337 176.600 -0.186 0.000 1.048 18 K CA 1.315 57.405 56.287 -0.329 0.000 0.948 18 K CB 0.274 32.596 32.500 -0.297 0.000 0.742 18 K HN 0.504 nan 8.250 nan 0.000 0.458 19 D N -1.105 119.159 120.400 -0.226 0.000 2.454 19 D HA 0.065 4.683 4.640 -0.037 0.000 0.219 19 D C -0.455 175.368 176.300 -0.795 0.000 1.081 19 D CA 0.398 54.090 54.000 -0.514 0.000 0.867 19 D CB 0.648 41.031 40.800 -0.694 0.000 1.054 19 D HN -0.001 nan 8.370 nan 0.000 0.500 20 F N 0.712 120.672 119.950 0.018 0.000 2.564 20 F HA 0.329 4.833 4.527 -0.039 0.000 0.368 20 F C -1.913 173.920 175.800 0.055 0.000 1.127 20 F CA -2.036 55.964 58.000 0.000 0.000 1.170 20 F CB 1.791 40.749 39.000 -0.071 0.000 1.397 20 F HN -0.257 nan 8.300 nan 0.000 0.493 21 P HA -0.204 nan 4.420 nan 0.000 0.219 21 P C 1.985 179.371 177.300 0.143 0.000 1.146 21 P CA 1.028 64.210 63.100 0.136 0.000 0.808 21 P CB 0.305 32.052 31.700 0.078 0.000 0.779 22 I N -0.396 120.258 120.570 0.140 0.000 2.850 22 I HA -0.171 3.977 4.170 -0.037 0.000 0.266 22 I C 1.816 178.008 176.117 0.124 0.000 1.257 22 I CA 0.574 61.941 61.300 0.112 0.000 1.465 22 I CB -0.881 37.175 38.000 0.093 0.000 1.091 22 I HN -0.150 nan 8.210 nan 0.000 0.467 23 A N -0.077 122.848 122.820 0.175 0.000 2.076 23 A HA -0.172 4.126 4.320 -0.037 0.000 0.220 23 A C 1.973 179.631 177.584 0.123 0.000 1.160 23 A CA 1.383 53.531 52.037 0.185 0.000 0.653 23 A CB -0.426 18.744 19.000 0.283 0.000 0.801 23 A HN 0.379 nan 8.150 nan 0.000 0.455 24 K N -0.053 120.406 120.400 0.099 0.000 2.397 24 K HA 0.171 4.470 4.320 -0.037 0.000 0.202 24 K C 0.948 177.575 176.600 0.044 0.000 1.022 24 K CA 0.504 56.819 56.287 0.048 0.000 1.141 24 K CB 0.160 32.676 32.500 0.027 0.000 0.857 24 K HN 0.371 nan 8.250 nan 0.000 0.514 25 G N 0.977 109.813 108.800 0.059 0.000 2.553 25 G HA2 0.023 3.961 3.960 -0.037 0.000 0.278 25 G HA3 0.023 3.961 3.960 -0.037 0.000 0.278 25 G C 0.649 175.579 174.900 0.051 0.000 1.349 25 G CA -0.286 44.846 45.100 0.053 0.000 1.037 25 G HN -0.022 nan 8.290 nan 0.000 0.508 26 E N -0.422 119.809 120.200 0.052 0.000 2.299 26 E HA -0.034 4.295 4.350 -0.037 0.000 0.193 26 E C 1.238 177.882 176.600 0.074 0.000 0.998 26 E CA 0.509 56.941 56.400 0.053 0.000 0.851 26 E CB 0.184 29.913 29.700 0.047 0.000 0.795 26 E HN 0.617 nan 8.360 nan 0.000 0.492 27 R N 0.619 121.174 120.500 0.092 0.000 2.674 27 R HA 0.287 4.605 4.340 -0.037 0.000 0.270 27 R C -0.165 176.229 176.300 0.156 0.000 1.492 27 R CA -0.409 55.771 56.100 0.134 0.000 1.624 27 R CB 0.406 30.790 30.300 0.140 0.000 1.307 27 R HN -0.234 nan 8.270 nan 0.000 0.683 28 Q N 0.961 120.838 119.800 0.129 0.000 2.299 28 Q HA 0.363 4.681 4.340 -0.037 0.000 0.246 28 Q C -0.375 175.709 176.000 0.139 0.000 0.935 28 Q CA -0.043 55.836 55.803 0.126 0.000 0.887 28 Q CB 2.083 30.877 28.738 0.092 0.000 1.223 28 Q HN 0.365 nan 8.270 nan 0.000 0.439 29 S N 2.548 118.328 115.700 0.133 0.000 2.607 29 S HA 0.638 5.086 4.470 -0.037 0.000 0.303 29 S C -2.256 172.316 174.600 -0.048 0.000 1.086 29 S CA -1.136 57.087 58.200 0.038 0.000 0.995 29 S CB 1.853 65.079 63.200 0.044 0.000 1.084 29 S HN 0.468 nan 8.310 nan 0.000 0.507 30 P HA 0.463 nan 4.420 nan 0.000 0.279 30 P C -0.901 176.177 177.300 -0.369 0.000 1.282 30 P CA -0.364 62.340 63.100 -0.659 0.000 0.788 30 P CB 0.609 31.741 31.700 -0.947 0.000 1.139 31 V N -4.432 115.254 119.914 -0.379 0.000 3.182 31 V HA 0.572 4.670 4.120 -0.037 0.000 0.308 31 V C -0.919 175.067 176.094 -0.181 0.000 1.240 31 V CA -1.047 61.100 62.300 -0.255 0.000 1.063 31 V CB 1.388 32.977 31.823 -0.391 0.000 1.076 31 V HN 0.431 nan 8.190 nan 0.000 0.446 32 D N 0.605 120.905 120.400 -0.166 0.000 2.277 32 D HA 0.475 5.093 4.640 -0.037 0.000 0.249 32 D C -0.602 175.575 176.300 -0.205 0.000 1.134 32 D CA -0.125 53.791 54.000 -0.140 0.000 0.863 32 D CB 1.075 41.803 40.800 -0.120 0.000 1.143 32 D HN 0.542 nan 8.370 nan 0.000 0.458 33 I N 3.675 124.098 120.570 -0.245 0.000 2.308 33 I HA 0.113 4.261 4.170 -0.037 0.000 0.293 33 I C 0.023 175.921 176.117 -0.365 0.000 1.078 33 I CA -0.330 60.715 61.300 -0.424 0.000 1.292 33 I CB 0.754 38.277 38.000 -0.794 0.000 1.423 33 I HN 0.314 nan 8.210 nan 0.000 0.493 34 D N 4.020 124.264 120.400 -0.260 0.000 2.339 34 D HA 0.084 4.702 4.640 -0.037 0.000 0.241 34 D C 1.466 177.654 176.300 -0.188 0.000 1.183 34 D CA -0.060 53.837 54.000 -0.172 0.000 0.859 34 D CB 1.007 41.754 40.800 -0.087 0.000 1.067 34 D HN 0.651 nan 8.370 nan 0.000 0.484 35 T N 1.294 115.717 114.554 -0.218 0.000 2.833 35 T HA -0.208 4.120 4.350 -0.037 0.000 0.269 35 T C 1.550 176.142 174.700 -0.181 0.000 1.054 35 T CA 0.996 62.983 62.100 -0.187 0.000 1.135 35 T CB -0.296 68.466 68.868 -0.177 0.000 0.869 35 T HN 0.487 nan 8.240 nan 0.000 0.466 36 H N 1.743 120.820 119.070 0.012 0.000 2.495 36 H HA 0.100 4.634 4.556 -0.036 0.000 0.287 36 H C 2.213 177.542 175.328 0.002 0.000 1.033 36 H CA 1.698 57.754 56.048 0.013 0.000 1.307 36 H CB -0.134 29.630 29.762 0.004 0.000 1.401 36 H HN 0.692 nan 8.280 nan 0.000 0.555 37 T N -2.474 112.120 114.554 0.067 0.000 3.085 37 T HA 0.523 4.851 4.350 -0.037 0.000 0.264 37 T C 0.817 175.524 174.700 0.012 0.000 1.019 37 T CA -0.137 61.986 62.100 0.038 0.000 0.910 37 T CB 0.147 69.027 68.868 0.019 0.000 1.059 37 T HN 0.252 nan 8.240 nan 0.000 0.542 38 A N 1.586 124.407 122.820 0.002 0.000 2.363 38 A HA 0.637 4.935 4.320 -0.037 0.000 0.270 38 A C 0.204 177.807 177.584 0.030 0.000 1.121 38 A CA -0.629 51.414 52.037 0.009 0.000 0.800 38 A CB 0.439 19.453 19.000 0.024 0.000 1.052 38 A HN 0.328 nan 8.150 nan 0.000 0.493 39 K N 2.038 122.455 120.400 0.027 0.000 2.285 39 K HA 0.253 4.551 4.320 -0.037 0.000 0.286 39 K C -0.783 175.815 176.600 -0.003 0.000 1.072 39 K CA -0.257 56.040 56.287 0.017 0.000 0.913 39 K CB 0.011 32.512 32.500 0.002 0.000 1.067 39 K HN 0.556 nan 8.250 nan 0.000 0.479 40 Y N 3.724 123.967 120.300 -0.095 0.000 2.569 40 Y HA 0.152 4.680 4.550 -0.037 0.000 0.332 40 Y C -0.522 175.324 175.900 -0.091 0.000 1.120 40 Y CA -0.040 57.972 58.100 -0.147 0.000 1.416 40 Y CB 0.421 38.792 38.460 -0.148 0.000 1.210 40 Y HN 0.637 nan 8.280 nan 0.000 0.528 41 D N 8.821 128.750 120.400 -0.786 0.000 2.381 41 D HA 0.272 4.890 4.640 -0.037 0.000 0.235 41 D C -2.217 173.557 176.300 -0.877 0.000 1.068 41 D CA -2.328 51.293 54.000 -0.631 0.000 0.832 41 D CB 2.099 42.731 40.800 -0.280 0.000 1.101 41 D HN 0.407 nan 8.370 nan 0.000 0.515 42 P HA 0.074 nan 4.420 nan 0.000 0.255 42 P C 0.371 177.574 177.300 -0.161 0.000 1.248 42 P CA 0.006 62.876 63.100 -0.382 0.000 0.807 42 P CB 0.462 32.063 31.700 -0.165 0.000 1.150 43 S N -0.429 115.179 115.700 -0.154 0.000 2.593 43 S HA 0.097 4.545 4.470 -0.037 0.000 0.217 43 S C 0.740 175.312 174.600 -0.047 0.000 0.966 43 S CA -0.149 58.007 58.200 -0.074 0.000 0.914 43 S CB -0.366 62.797 63.200 -0.062 0.000 0.776 43 S HN 0.052 nan 8.310 nan 0.000 0.523 44 L N 2.829 124.014 121.223 -0.063 0.000 2.360 44 L HA 0.331 4.649 4.340 -0.037 0.000 0.276 44 L C 0.165 177.063 176.870 0.047 0.000 1.121 44 L CA 0.114 54.959 54.840 0.009 0.000 0.845 44 L CB 0.252 42.301 42.059 -0.017 0.000 1.143 44 L HN -0.073 nan 8.230 nan 0.000 0.452 45 K N 4.908 125.350 120.400 0.070 0.000 2.107 45 K HA 0.408 4.706 4.320 -0.037 0.000 0.251 45 K C -2.203 174.468 176.600 0.119 0.000 1.012 45 K CA -1.262 55.062 56.287 0.063 0.000 0.920 45 K CB -0.095 32.421 32.500 0.028 0.000 1.033 45 K HN 0.334 nan 8.250 nan 0.000 0.478 46 P HA 0.045 nan 4.420 nan 0.000 0.270 46 P C -0.534 176.781 177.300 0.025 0.000 1.223 46 P CA -0.182 62.979 63.100 0.102 0.000 0.785 46 P CB 0.443 32.170 31.700 0.045 0.000 0.923 47 L N 1.119 122.333 121.223 -0.014 0.000 2.439 47 L HA 0.241 4.559 4.340 -0.037 0.000 0.269 47 L C 0.360 177.149 176.870 -0.134 0.000 1.179 47 L CA 0.308 55.052 54.840 -0.160 0.000 0.828 47 L CB 0.383 42.298 42.059 -0.240 0.000 1.106 47 L HN 0.456 nan 8.230 nan 0.000 0.467 48 S N 1.471 117.072 115.700 -0.166 0.000 2.756 48 S HA 0.562 5.010 4.470 -0.037 0.000 0.303 48 S C -0.704 173.770 174.600 -0.210 0.000 1.135 48 S CA -0.840 57.269 58.200 -0.151 0.000 1.066 48 S CB 1.449 64.587 63.200 -0.104 0.000 1.008 48 S HN 0.202 nan 8.310 nan 0.000 0.482 49 V N 2.992 122.746 119.914 -0.267 0.000 2.347 49 V HA 0.474 4.572 4.120 -0.037 0.000 0.280 49 V C -0.129 175.770 176.094 -0.325 0.000 1.021 49 V CA -0.469 61.562 62.300 -0.448 0.000 0.847 49 V CB 1.357 32.805 31.823 -0.626 0.000 0.990 49 V HN 0.954 nan 8.190 nan 0.000 0.444 50 S N 5.164 120.760 115.700 -0.173 0.000 2.475 50 S HA 0.416 4.864 4.470 -0.037 0.000 0.249 50 S C -0.143 174.568 174.600 0.185 0.000 1.298 50 S CA -0.385 57.805 58.200 -0.018 0.000 1.125 50 S CB 0.057 63.264 63.200 0.011 0.000 1.054 50 S HN 0.652 nan 8.310 nan 0.000 0.484 51 Y N 1.959 122.248 120.300 -0.018 0.000 2.524 51 Y HA 0.087 4.617 4.550 -0.034 0.000 0.266 51 Y C 1.933 177.838 175.900 0.008 0.000 1.180 51 Y CA -1.394 56.699 58.100 -0.011 0.000 1.244 51 Y CB -0.337 38.109 38.460 -0.024 0.000 1.125 51 Y HN 0.603 nan 8.280 nan 0.000 0.524 52 D N 0.221 120.709 120.400 0.147 0.000 2.144 52 D HA -0.225 4.393 4.640 -0.037 0.000 0.199 52 D C 0.656 177.004 176.300 0.081 0.000 0.984 52 D CA 1.261 55.313 54.000 0.087 0.000 0.834 52 D CB -0.251 40.580 40.800 0.051 0.000 0.955 52 D HN 0.508 nan 8.370 nan 0.000 0.465 53 Q N 0.431 120.283 119.800 0.087 0.000 2.211 53 Q HA 0.544 4.862 4.340 -0.037 0.000 0.231 53 Q C 0.108 176.170 176.000 0.103 0.000 0.865 53 Q CA -0.539 55.311 55.803 0.079 0.000 0.997 53 Q CB 0.587 29.363 28.738 0.062 0.000 1.101 53 Q HN 0.209 nan 8.270 nan 0.000 0.468 54 A N 1.026 123.923 122.820 0.128 0.000 2.440 54 A HA 0.350 4.648 4.320 -0.037 0.000 0.251 54 A C -0.080 177.667 177.584 0.272 0.000 1.089 54 A CA 0.001 52.154 52.037 0.193 0.000 0.779 54 A CB 0.537 19.625 19.000 0.146 0.000 1.022 54 A HN 0.259 nan 8.150 nan 0.000 0.492 55 T N 2.711 117.454 114.554 0.315 0.000 2.947 55 T HA 0.425 4.753 4.350 -0.037 0.000 0.337 55 T C 0.335 175.061 174.700 0.043 0.000 1.139 55 T CA -0.161 62.041 62.100 0.169 0.000 0.992 55 T CB 0.235 69.170 68.868 0.110 0.000 1.043 55 T HN 0.862 nan 8.240 nan 0.000 0.498 56 S N 3.188 118.748 115.700 -0.233 0.000 2.584 56 S HA 0.523 4.971 4.470 -0.037 0.000 0.273 56 S C 0.841 175.281 174.600 -0.266 0.000 1.311 56 S CA -0.835 56.955 58.200 -0.684 0.000 1.034 56 S CB 1.012 63.810 63.200 -0.671 0.000 0.939 56 S HN 0.571 nan 8.310 nan 0.000 0.513 57 L N 0.313 121.392 121.223 -0.241 0.000 2.586 57 L HA 0.476 4.795 4.340 -0.037 0.000 0.204 57 L C 1.113 177.957 176.870 -0.044 0.000 1.053 57 L CA -0.052 54.727 54.840 -0.100 0.000 0.856 57 L CB 0.173 42.190 42.059 -0.071 0.000 1.192 57 L HN 0.750 nan 8.230 nan 0.000 0.484 58 R N 0.487 120.952 120.500 -0.058 0.000 2.629 58 R HA 0.465 4.783 4.340 -0.037 0.000 0.266 58 R C -2.137 174.093 176.300 -0.117 0.000 1.051 58 R CA -0.520 55.561 56.100 -0.032 0.000 0.895 58 R CB 2.777 33.047 30.300 -0.051 0.000 1.246 58 R HN 0.040 nan 8.270 nan 0.000 0.459 59 I N 3.861 124.332 120.570 -0.164 0.000 2.562 59 I HA 0.549 4.697 4.170 -0.037 0.000 0.301 59 I C -1.605 174.417 176.117 -0.159 0.000 1.003 59 I CA -1.170 59.952 61.300 -0.296 0.000 1.127 59 I CB 1.804 39.445 38.000 -0.598 0.000 1.304 59 I HN 0.667 nan 8.210 nan 0.000 0.446 60 L N 7.217 128.380 121.223 -0.101 0.000 2.482 60 L HA 0.488 4.806 4.340 -0.037 0.000 0.263 60 L C -1.471 175.407 176.870 0.014 0.000 0.957 60 L CA -0.373 54.438 54.840 -0.049 0.000 0.836 60 L CB 1.791 43.823 42.059 -0.045 0.000 1.324 60 L HN 0.604 nan 8.230 nan 0.000 0.406 61 N N 2.660 121.367 118.700 0.010 0.000 2.414 61 N HA 0.212 4.930 4.740 -0.037 0.000 0.256 61 N C -0.259 175.265 175.510 0.025 0.000 1.029 61 N CA -0.195 52.888 53.050 0.055 0.000 0.948 61 N CB 0.952 39.456 38.487 0.027 0.000 1.102 61 N HN 0.783 nan 8.380 nan 0.000 0.496 62 N N 2.984 121.706 118.700 0.037 0.000 2.235 62 N HA 0.169 4.887 4.740 -0.037 0.000 0.209 62 N C 0.998 176.445 175.510 -0.105 0.000 1.122 62 N CA 0.291 53.338 53.050 -0.005 0.000 0.845 62 N CB 0.142 38.651 38.487 0.036 0.000 1.004 62 N HN 0.671 nan 8.380 nan 0.000 0.499 63 G N -0.319 108.423 108.800 -0.097 0.000 2.217 63 G HA2 -0.303 3.635 3.960 -0.037 0.000 0.246 63 G HA3 -0.303 3.635 3.960 -0.037 0.000 0.246 63 G C 0.671 175.425 174.900 -0.243 0.000 0.990 63 G CA 0.535 45.506 45.100 -0.215 0.000 0.627 63 G HN 0.520 nan 8.290 nan 0.000 0.522 64 H N -0.432 118.724 119.070 0.142 0.000 2.657 64 H HA 0.662 5.228 4.556 0.017 0.000 0.262 64 H C 1.292 176.751 175.328 0.218 0.000 0.965 64 H CA 1.494 57.674 56.048 0.220 0.000 1.184 64 H CB 0.989 30.809 29.762 0.097 0.000 1.443 64 H HN 1.132 nan 8.280 nan 0.000 0.462 65 A N 0.595 123.552 122.820 0.228 0.000 2.467 65 A HA 0.469 4.767 4.320 -0.037 0.000 0.301 65 A C -1.753 175.961 177.584 0.217 0.000 1.126 65 A CA -0.721 51.410 52.037 0.157 0.000 0.632 65 A CB 0.245 19.235 19.000 -0.016 0.000 1.331 65 A HN 0.087 nan 8.150 nan 0.000 0.482 66 F N 0.026 120.071 119.950 0.158 0.000 2.480 66 F HA 0.784 5.277 4.527 -0.057 0.000 0.329 66 F C -0.372 175.439 175.800 0.020 0.000 1.091 66 F CA -0.917 57.092 58.000 0.015 0.000 0.972 66 F CB 1.052 39.994 39.000 -0.096 0.000 1.150 66 F HN 0.501 nan 8.300 nan 0.000 0.467 67 N N 1.370 120.090 118.700 0.033 0.000 2.314 67 N HA 0.624 5.342 4.740 -0.037 0.000 0.304 67 N C -1.676 173.713 175.510 -0.202 0.000 1.073 67 N CA -1.066 51.940 53.050 -0.074 0.000 0.822 67 N CB 2.661 41.120 38.487 -0.048 0.000 1.280 67 N HN 0.451 nan 8.380 nan 0.000 0.489 68 V N 1.704 121.339 119.914 -0.465 0.000 2.394 68 V HA 0.252 4.350 4.120 -0.037 0.000 0.282 68 V C -0.097 175.808 176.094 -0.315 0.000 1.031 68 V CA -0.416 61.521 62.300 -0.605 0.000 0.881 68 V CB 1.112 32.186 31.823 -1.248 0.000 0.982 68 V HN 0.672 nan 8.190 nan 0.000 0.451 69 E N 3.622 123.686 120.200 -0.227 0.000 2.212 69 E HA 0.655 4.983 4.350 -0.037 0.000 0.270 69 E C -1.561 174.951 176.600 -0.147 0.000 0.956 69 E CA -0.517 55.848 56.400 -0.058 0.000 0.825 69 E CB 2.216 31.877 29.700 -0.064 0.000 1.167 69 E HN 0.463 nan 8.360 nan 0.000 0.400 70 F N 0.405 120.344 119.950 -0.018 0.000 2.561 70 F HA 0.174 4.678 4.527 -0.037 0.000 0.321 70 F C 0.078 175.896 175.800 0.030 0.000 1.065 70 F CA -1.143 56.869 58.000 0.020 0.000 0.934 70 F CB 1.385 40.396 39.000 0.018 0.000 1.215 70 F HN 0.306 nan 8.300 nan 0.000 0.471 71 D N 1.726 122.250 120.400 0.206 0.000 2.346 71 D HA 0.069 4.687 4.640 -0.037 0.000 0.260 71 D C -0.171 176.247 176.300 0.197 0.000 1.252 71 D CA 0.032 54.123 54.000 0.153 0.000 0.895 71 D CB 0.301 41.166 40.800 0.107 0.000 1.097 71 D HN 0.496 nan 8.370 nan 0.000 0.489 72 D N 1.641 122.169 120.400 0.213 0.000 2.894 72 D HA 0.054 4.672 4.640 -0.037 0.000 0.273 72 D C 0.095 176.567 176.300 0.287 0.000 1.328 72 D CA -0.372 53.796 54.000 0.281 0.000 0.845 72 D CB 0.141 41.219 40.800 0.463 0.000 1.072 72 D HN 0.124 nan 8.370 nan 0.000 0.484 73 S N -0.455 115.358 115.700 0.187 0.000 2.524 73 S HA 0.076 4.524 4.470 -0.037 0.000 0.216 73 S C 0.657 175.338 174.600 0.134 0.000 0.987 73 S CA 0.098 58.395 58.200 0.162 0.000 0.909 73 S CB 0.523 63.789 63.200 0.110 0.000 0.781 73 S HN 0.358 nan 8.310 nan 0.000 0.521 74 Q N 0.252 120.118 119.800 0.111 0.000 2.511 74 Q HA 0.246 4.564 4.340 -0.037 0.000 0.289 74 Q C -1.911 174.119 176.000 0.050 0.000 1.021 74 Q CA -0.813 55.033 55.803 0.071 0.000 0.785 74 Q CB 1.272 30.045 28.738 0.058 0.000 1.472 74 Q HN -0.050 nan 8.270 nan 0.000 0.411 75 D N 1.943 122.354 120.400 0.018 0.000 2.540 75 D HA 0.033 4.651 4.640 -0.037 0.000 0.237 75 D C 0.265 176.580 176.300 0.025 0.000 1.181 75 D CA 0.634 54.632 54.000 -0.002 0.000 1.119 75 D CB 0.384 41.171 40.800 -0.022 0.000 1.119 75 D HN 0.274 nan 8.370 nan 0.000 0.498 76 K N 0.498 120.925 120.400 0.045 0.000 2.108 76 K HA 0.220 4.518 4.320 -0.037 0.000 0.204 76 K C 0.668 177.314 176.600 0.078 0.000 1.036 76 K CA 0.339 56.665 56.287 0.065 0.000 0.965 76 K CB 0.466 33.019 32.500 0.087 0.000 0.804 76 K HN 0.185 nan 8.250 nan 0.000 0.454 77 A N 1.963 124.821 122.820 0.065 0.000 2.291 77 A HA 0.501 4.799 4.320 -0.037 0.000 0.311 77 A C -0.497 177.185 177.584 0.163 0.000 1.224 77 A CA -0.649 51.459 52.037 0.117 0.000 0.821 77 A CB 0.632 19.523 19.000 -0.182 0.000 1.172 77 A HN 0.074 nan 8.150 nan 0.000 0.494 78 V N 0.760 120.804 119.914 0.217 0.000 3.001 78 V HA 0.774 4.872 4.120 -0.037 0.000 0.314 78 V C -0.584 175.577 176.094 0.112 0.000 1.099 78 V CA -0.995 61.395 62.300 0.149 0.000 0.989 78 V CB 1.818 33.659 31.823 0.030 0.000 1.040 78 V HN 0.777 nan 8.190 nan 0.000 0.434 79 L N 2.247 123.481 121.223 0.019 0.000 2.341 79 L HA 0.768 5.086 4.340 -0.037 0.000 0.278 79 L C -0.573 176.212 176.870 -0.143 0.000 1.005 79 L CA -0.424 54.301 54.840 -0.191 0.000 0.818 79 L CB 1.950 43.691 42.059 -0.530 0.000 1.259 79 L HN 0.928 nan 8.230 nan 0.000 0.418 80 K N 1.930 122.239 120.400 -0.153 0.000 2.469 80 K HA 0.890 5.188 4.320 -0.037 0.000 0.268 80 K C -0.225 176.288 176.600 -0.145 0.000 1.027 80 K CA -0.104 56.121 56.287 -0.103 0.000 0.893 80 K CB 1.618 34.083 32.500 -0.059 0.000 1.460 80 K HN 0.752 nan 8.250 nan 0.000 0.449 81 G N -0.324 108.412 108.800 -0.107 0.000 2.568 81 G HA2 0.230 4.168 3.960 -0.037 0.000 0.222 81 G HA3 0.230 4.168 3.960 -0.037 0.000 0.222 81 G C 0.485 175.305 174.900 -0.134 0.000 1.321 81 G CA -0.118 44.925 45.100 -0.095 0.000 0.893 81 G HN 1.447 nan 8.290 nan 0.000 0.569 82 G N -0.601 108.142 108.800 -0.095 0.000 2.574 82 G HA2 -0.025 3.913 3.960 -0.037 0.000 0.286 82 G HA3 -0.025 3.913 3.960 -0.037 0.000 0.286 82 G C -0.396 174.492 174.900 -0.019 0.000 1.212 82 G CA 1.523 46.564 45.100 -0.098 0.000 0.979 82 G HN 1.637 nan 8.290 nan 0.000 0.557 83 P HA 0.238 nan 4.420 nan 0.000 0.255 83 P C 0.447 177.712 177.300 -0.058 0.000 1.301 83 P CA 0.341 63.434 63.100 -0.012 0.000 0.817 83 P CB -0.155 31.559 31.700 0.023 0.000 1.259 84 L N 0.092 121.253 121.223 -0.105 0.000 2.343 84 L HA 0.459 4.777 4.340 -0.037 0.000 0.275 84 L C 0.314 177.191 176.870 0.012 0.000 1.056 84 L CA -0.632 54.162 54.840 -0.076 0.000 0.804 84 L CB 0.891 42.821 42.059 -0.214 0.000 1.203 84 L HN -0.243 nan 8.230 nan 0.000 0.440 85 D N 1.757 122.207 120.400 0.083 0.000 2.391 85 D HA 0.589 5.207 4.640 -0.037 0.000 0.245 85 D C 0.251 176.602 176.300 0.086 0.000 1.069 85 D CA 0.317 54.350 54.000 0.054 0.000 0.831 85 D CB 2.119 42.937 40.800 0.029 0.000 1.204 85 D HN 0.769 nan 8.370 nan 0.000 0.503 86 G N 1.591 110.407 108.800 0.027 0.000 2.655 86 G HA2 -0.115 3.823 3.960 -0.037 0.000 0.680 86 G HA3 -0.115 3.823 3.960 -0.037 0.000 0.680 86 G C -0.678 174.240 174.900 0.031 0.000 1.302 86 G CA -0.909 44.169 45.100 -0.038 0.000 0.872 86 G HN 0.434 nan 8.290 nan 0.000 0.540 87 T N 0.751 115.247 114.554 -0.098 0.000 2.823 87 T HA 0.643 4.971 4.350 -0.037 0.000 0.279 87 T C -1.119 173.459 174.700 -0.203 0.000 0.998 87 T CA -0.086 61.980 62.100 -0.056 0.000 0.994 87 T CB 1.250 70.055 68.868 -0.104 0.000 0.960 87 T HN 0.508 nan 8.240 nan 0.000 0.448 88 Y N 1.539 121.712 120.300 -0.212 0.000 2.341 88 Y HA 0.491 5.018 4.550 -0.038 0.000 0.338 88 Y C 0.772 176.546 175.900 -0.209 0.000 0.965 88 Y CA -1.122 56.835 58.100 -0.238 0.000 1.108 88 Y CB 1.240 39.601 38.460 -0.165 0.000 1.180 88 Y HN 0.353 nan 8.280 nan 0.000 0.458 89 R N 2.385 122.659 120.500 -0.377 0.000 2.357 89 R HA 0.368 4.686 4.340 -0.037 0.000 0.296 89 R C -0.905 175.336 176.300 -0.098 0.000 1.052 89 R CA -1.072 54.843 56.100 -0.310 0.000 0.988 89 R CB 0.980 30.916 30.300 -0.607 0.000 1.025 89 R HN 0.544 nan 8.270 nan 0.000 0.469 90 L N 4.662 125.836 121.223 -0.082 0.000 2.418 90 L HA 0.105 4.423 4.340 -0.037 0.000 0.274 90 L C 0.474 177.305 176.870 -0.066 0.000 1.135 90 L CA 0.807 55.445 54.840 -0.337 0.000 0.870 90 L CB 0.495 42.191 42.059 -0.606 0.000 1.154 90 L HN 0.801 nan 8.230 nan 0.000 0.462 91 I N 2.839 123.437 120.570 0.047 0.000 3.616 91 I HA 0.169 4.318 4.170 -0.037 0.000 0.296 91 I C -0.165 176.030 176.117 0.131 0.000 1.226 91 I CA 0.103 61.499 61.300 0.160 0.000 1.394 91 I CB 0.254 38.364 38.000 0.185 0.000 1.171 91 I HN 0.910 nan 8.210 nan 0.000 0.442 92 Q N 0.429 120.282 119.800 0.087 0.000 2.756 92 Q HA 0.388 4.706 4.340 -0.037 0.000 0.295 92 Q C -1.302 174.814 176.000 0.193 0.000 0.903 92 Q CA -0.823 55.083 55.803 0.172 0.000 0.768 92 Q CB 1.414 30.197 28.738 0.075 0.000 1.472 92 Q HN 0.131 nan 8.270 nan 0.000 0.416 93 F N -1.040 118.985 119.950 0.125 0.000 2.599 93 F HA 0.904 5.413 4.527 -0.030 0.000 0.311 93 F C -1.090 174.706 175.800 -0.006 0.000 1.076 93 F CA -0.584 57.405 58.000 -0.019 0.000 0.937 93 F CB 1.858 40.812 39.000 -0.077 0.000 1.282 93 F HN 0.867 nan 8.300 nan 0.000 0.460 94 H N -0.207 118.935 119.070 0.120 0.000 2.942 94 H HA 0.693 5.230 4.556 -0.031 0.000 0.316 94 H C -2.220 173.004 175.328 -0.174 0.000 1.323 94 H CA -1.257 54.754 56.048 -0.062 0.000 1.144 94 H CB 1.871 31.586 29.762 -0.078 0.000 1.866 94 H HN 0.647 nan 8.280 nan 0.000 0.545 95 F N -0.416 119.461 119.950 -0.122 0.000 2.629 95 F HA 0.480 4.981 4.527 -0.042 0.000 0.316 95 F C -0.011 175.795 175.800 0.010 0.000 1.081 95 F CA -0.659 57.353 58.000 0.020 0.000 0.954 95 F CB 1.973 41.057 39.000 0.140 0.000 1.337 95 F HN 0.440 nan 8.300 nan 0.000 0.474 96 H N 0.116 119.468 119.070 0.469 0.000 2.600 96 H HA 0.410 4.948 4.556 -0.030 0.000 0.357 96 H C -1.544 174.063 175.328 0.466 0.000 1.106 96 H CA -0.914 55.289 56.048 0.258 0.000 1.193 96 H CB 2.276 32.181 29.762 0.238 0.000 1.594 96 H HN 0.815 nan 8.280 nan 0.000 0.526 97 W N 1.425 122.987 121.300 0.437 0.000 3.047 97 W HA 0.684 5.311 4.660 -0.055 0.000 0.341 97 W C -0.738 176.023 176.519 0.404 0.000 1.225 97 W CA -1.362 56.215 57.345 0.388 0.000 1.150 97 W CB 0.533 30.244 29.460 0.417 0.000 1.470 97 W HN 0.686 nan 8.180 nan 0.000 0.578 98 G N -0.179 108.930 108.800 0.515 0.000 2.552 98 G HA2 0.427 4.365 3.960 -0.037 0.000 0.318 98 G HA3 0.427 4.365 3.960 -0.037 0.000 0.318 98 G C 0.224 175.369 174.900 0.409 0.000 1.240 98 G CA -0.430 44.936 45.100 0.443 0.000 1.002 98 G HN 0.868 nan 8.290 nan 0.000 0.493 99 S N -1.324 114.565 115.700 0.314 0.000 2.501 99 S HA 0.260 4.708 4.470 -0.037 0.000 0.220 99 S C 0.567 175.279 174.600 0.187 0.000 0.997 99 S CA 0.119 58.464 58.200 0.242 0.000 0.919 99 S CB -0.021 63.295 63.200 0.194 0.000 0.778 99 S HN 0.181 nan 8.310 nan 0.000 0.523 100 L N 1.715 123.046 121.223 0.180 0.000 2.333 100 L HA 0.526 4.844 4.340 -0.037 0.000 0.263 100 L C 0.240 177.176 176.870 0.110 0.000 1.014 100 L CA -0.383 54.530 54.840 0.123 0.000 0.820 100 L CB 1.419 43.539 42.059 0.102 0.000 1.352 100 L HN -0.052 nan 8.230 nan 0.000 0.421 101 D N 1.239 121.680 120.400 0.069 0.000 2.350 101 D HA -0.035 4.584 4.640 -0.037 0.000 0.216 101 D C 1.459 177.773 176.300 0.024 0.000 0.968 101 D CA 0.888 54.918 54.000 0.051 0.000 0.894 101 D CB 0.347 41.163 40.800 0.027 0.000 0.909 101 D HN 0.774 nan 8.370 nan 0.000 0.520 102 G N 0.018 108.821 108.800 0.005 0.000 3.434 102 G HA2 0.157 4.095 3.960 -0.037 0.000 0.258 102 G HA3 0.157 4.095 3.960 -0.037 0.000 0.258 102 G C 0.180 175.027 174.900 -0.089 0.000 1.128 102 G CA -0.276 44.793 45.100 -0.051 0.000 0.792 102 G HN 0.289 nan 8.290 nan 0.000 0.539 103 Q N -3.123 116.634 119.800 -0.071 0.000 2.575 103 Q HA 0.614 4.932 4.340 -0.037 0.000 0.290 103 Q C 0.139 176.040 176.000 -0.165 0.000 0.963 103 Q CA -0.557 55.119 55.803 -0.212 0.000 0.783 103 Q CB 1.453 30.132 28.738 -0.099 0.000 1.467 103 Q HN 0.475 nan 8.270 nan 0.000 0.402 104 G N 0.636 109.131 108.800 -0.508 0.000 3.134 104 G HA2 -0.194 3.744 3.960 -0.037 0.000 0.195 104 G HA3 -0.194 3.744 3.960 -0.037 0.000 0.195 104 G C 0.090 174.930 174.900 -0.100 0.000 1.054 104 G CA 0.007 45.012 45.100 -0.159 0.000 0.828 104 G HN 1.228 nan 8.290 nan 0.000 0.462 105 S N 0.711 116.384 115.700 -0.045 0.000 2.593 105 S HA 0.579 5.027 4.470 -0.037 0.000 0.269 105 S C 0.875 175.482 174.600 0.010 0.000 1.334 105 S CA 0.680 58.986 58.200 0.177 0.000 1.015 105 S CB 1.949 65.422 63.200 0.456 0.000 0.912 105 S HN 0.435 nan 8.310 nan 0.000 0.541 106 E N 0.806 121.095 120.200 0.149 0.000 2.065 106 E HA 0.020 4.349 4.350 -0.037 0.000 0.191 106 E C -0.106 176.489 176.600 -0.008 0.000 0.960 106 E CA 0.448 56.889 56.400 0.068 0.000 0.824 106 E CB -0.235 29.480 29.700 0.025 0.000 0.793 106 E HN 0.779 nan 8.360 nan 0.000 0.459 107 H N 1.018 120.178 119.070 0.150 0.000 2.815 107 H HA 0.083 4.616 4.556 -0.037 0.000 0.350 107 H C 0.077 175.586 175.328 0.301 0.000 1.080 107 H CA 0.555 56.710 56.048 0.179 0.000 1.433 107 H CB 0.775 30.654 29.762 0.194 0.000 1.432 107 H HN 0.047 nan 8.280 nan 0.000 0.592 108 T N -0.554 114.118 114.554 0.196 0.000 2.924 108 T HA 0.592 4.920 4.350 -0.037 0.000 0.291 108 T C -0.659 174.021 174.700 -0.033 0.000 1.045 108 T CA -1.046 61.071 62.100 0.028 0.000 1.015 108 T CB 1.362 70.186 68.868 -0.073 0.000 1.103 108 T HN 0.260 nan 8.240 nan 0.000 0.496 109 V N 2.515 122.346 119.914 -0.137 0.000 2.350 109 V HA 0.325 4.423 4.120 -0.037 0.000 0.285 109 V C -0.394 175.611 176.094 -0.149 0.000 1.014 109 V CA -0.526 61.674 62.300 -0.167 0.000 0.831 109 V CB 0.702 32.463 31.823 -0.103 0.000 1.000 109 V HN 1.116 nan 8.190 nan 0.000 0.433 110 D N 4.945 125.256 120.400 -0.149 0.000 2.708 110 D HA -0.180 4.438 4.640 -0.037 0.000 0.236 110 D C 0.988 177.231 176.300 -0.094 0.000 1.146 110 D CA 0.898 54.837 54.000 -0.102 0.000 0.662 110 D CB -0.428 40.330 40.800 -0.069 0.000 1.059 110 D HN 0.836 nan 8.370 nan 0.000 0.428 111 K N -2.704 117.632 120.400 -0.107 0.000 3.500 111 K HA -0.261 4.037 4.320 -0.037 0.000 0.313 111 K C 0.530 177.047 176.600 -0.138 0.000 1.338 111 K CA 1.229 57.454 56.287 -0.103 0.000 0.963 111 K CB -1.465 30.989 32.500 -0.077 0.000 1.267 111 K HN 0.594 nan 8.250 nan 0.000 0.448 112 K N 2.319 122.611 120.400 -0.180 0.000 2.297 112 K HA 0.169 4.467 4.320 -0.037 0.000 0.286 112 K C -0.417 175.976 176.600 -0.345 0.000 1.053 112 K CA -0.054 56.068 56.287 -0.276 0.000 0.940 112 K CB 0.589 32.889 32.500 -0.333 0.000 1.019 112 K HN -0.017 nan 8.250 nan 0.000 0.475 113 K N 3.198 123.389 120.400 -0.349 0.000 2.138 113 K HA 0.227 4.525 4.320 -0.037 0.000 0.263 113 K C -0.941 175.418 176.600 -0.401 0.000 0.965 113 K CA -0.672 55.432 56.287 -0.306 0.000 0.868 113 K CB 1.002 33.321 32.500 -0.302 0.000 1.083 113 K HN 0.392 nan 8.250 nan 0.000 0.443 114 Y N -0.298 119.911 120.300 -0.151 0.000 2.545 114 Y HA 0.246 4.773 4.550 -0.038 0.000 0.324 114 Y C 1.292 177.194 175.900 0.003 0.000 1.220 114 Y CA -0.252 57.814 58.100 -0.057 0.000 1.290 114 Y CB 1.246 39.722 38.460 0.026 0.000 1.355 114 Y HN 0.737 nan 8.280 nan 0.000 0.516 115 A N 0.614 123.576 122.820 0.236 0.000 2.014 115 A HA 0.399 4.697 4.320 -0.037 0.000 0.218 115 A C 0.719 178.470 177.584 0.279 0.000 1.163 115 A CA 1.581 53.731 52.037 0.188 0.000 0.652 115 A CB -0.525 18.564 19.000 0.148 0.000 0.808 115 A HN 0.755 nan 8.150 nan 0.000 0.449 116 A N -1.789 121.244 122.820 0.356 0.000 2.511 116 A HA 0.669 4.967 4.320 -0.037 0.000 0.293 116 A C -1.073 176.779 177.584 0.446 0.000 1.098 116 A CA -0.144 52.172 52.037 0.465 0.000 0.643 116 A CB 0.666 20.012 19.000 0.577 0.000 1.302 116 A HN 0.233 nan 8.150 nan 0.000 0.446 117 E N -0.157 120.304 120.200 0.435 0.000 2.321 117 E HA 0.469 4.797 4.350 -0.037 0.000 0.281 117 E C -2.109 174.519 176.600 0.045 0.000 0.910 117 E CA -0.641 55.891 56.400 0.220 0.000 0.770 117 E CB 1.703 31.479 29.700 0.127 0.000 1.225 117 E HN 0.794 nan 8.360 nan 0.000 0.417 118 L N 4.680 125.853 121.223 -0.083 0.000 2.292 118 L HA 0.394 4.712 4.340 -0.037 0.000 0.284 118 L C -1.324 175.418 176.870 -0.215 0.000 1.065 118 L CA 0.077 54.678 54.840 -0.397 0.000 0.806 118 L CB 0.711 42.483 42.059 -0.478 0.000 1.175 118 L HN 0.603 nan 8.230 nan 0.000 0.431 119 H N 5.616 124.499 119.070 -0.312 0.000 2.587 119 H HA 0.447 4.980 4.556 -0.038 0.000 0.325 119 H C -1.026 174.154 175.328 -0.248 0.000 1.012 119 H CA -0.879 55.032 56.048 -0.230 0.000 1.213 119 H CB 1.243 30.844 29.762 -0.269 0.000 1.431 119 H HN 0.466 nan 8.280 nan 0.000 0.492 120 L N 4.700 125.919 121.223 -0.006 0.000 2.272 120 L HA 0.217 4.535 4.340 -0.037 0.000 0.284 120 L C -0.307 176.538 176.870 -0.041 0.000 1.045 120 L CA -0.522 54.302 54.840 -0.026 0.000 0.842 120 L CB 0.980 43.055 42.059 0.026 0.000 1.224 120 L HN 0.381 nan 8.230 nan 0.000 0.430 121 V N 2.890 122.772 119.914 -0.052 0.000 2.530 121 V HA 0.275 4.373 4.120 -0.037 0.000 0.282 121 V C -0.309 175.757 176.094 -0.047 0.000 1.048 121 V CA -0.389 61.934 62.300 0.038 0.000 0.997 121 V CB 0.678 32.600 31.823 0.165 0.000 0.987 121 V HN 0.641 nan 8.190 nan 0.000 0.477 122 H N 3.228 122.387 119.070 0.147 0.000 2.768 122 H HA 0.630 5.166 4.556 -0.034 0.000 0.371 122 H C -0.741 174.822 175.328 0.392 0.000 1.151 122 H CA -0.696 55.477 56.048 0.209 0.000 1.165 122 H CB 1.524 31.346 29.762 0.100 0.000 1.722 122 H HN 0.784 nan 8.280 nan 0.000 0.543 123 W N 1.170 122.705 121.300 0.392 0.000 2.761 123 W HA 0.463 5.101 4.660 -0.036 0.000 0.340 123 W C -0.901 175.651 176.519 0.055 0.000 1.072 123 W CA -0.882 56.624 57.345 0.267 0.000 1.215 123 W CB 1.067 30.694 29.460 0.279 0.000 1.420 123 W HN 0.445 nan 8.180 nan 0.000 0.519 124 N N 2.880 121.562 118.700 -0.030 0.000 2.420 124 N HA 0.069 4.787 4.740 -0.037 0.000 0.262 124 N C 0.486 175.846 175.510 -0.249 0.000 1.144 124 N CA 0.365 53.025 53.050 -0.650 0.000 0.952 124 N CB 0.950 39.062 38.487 -0.626 0.000 1.081 124 N HN 0.514 nan 8.380 nan 0.000 0.480 128 Y N 1.185 121.518 120.300 0.055 0.000 2.461 128 Y HA 0.266 4.794 4.550 -0.037 0.000 0.277 128 Y C 1.690 177.655 175.900 0.109 0.000 1.182 128 Y CA 1.018 59.159 58.100 0.069 0.000 1.276 128 Y CB 0.713 39.201 38.460 0.047 0.000 1.087 128 Y HN 0.496 nan 8.280 nan 0.000 0.519 129 G N 0.605 109.589 108.800 0.307 0.000 2.900 129 G HA2 -0.336 3.602 3.960 -0.037 0.000 0.223 129 G HA3 -0.336 3.602 3.960 -0.037 0.000 0.223 129 G C -0.107 174.913 174.900 0.201 0.000 1.293 129 G CA 0.517 45.757 45.100 0.234 0.000 0.792 129 G HN 0.506 nan 8.290 nan 0.000 0.527 130 D N -1.776 118.606 120.400 -0.030 0.000 2.583 130 D HA 0.584 5.202 4.640 -0.037 0.000 0.248 130 D C 0.594 176.487 176.300 -0.679 0.000 1.209 130 D CA -0.308 53.397 54.000 -0.491 0.000 0.848 130 D CB 0.181 40.841 40.800 -0.233 0.000 1.431 130 D HN 0.293 nan 8.370 nan 0.000 0.436 131 F N 1.208 120.416 119.950 -1.238 0.000 2.087 131 F HA -0.033 4.474 4.527 -0.033 0.000 0.299 131 F C 2.163 177.758 175.800 -0.341 0.000 1.100 131 F CA 2.655 60.154 58.000 -0.835 0.000 1.226 131 F CB -0.408 38.121 39.000 -0.786 0.000 0.983 131 F HN 0.552 nan 8.300 nan 0.000 0.479 132 G N -0.213 108.453 108.800 -0.222 0.000 2.471 132 G HA2 -0.181 3.757 3.960 -0.037 0.000 0.219 132 G HA3 -0.181 3.757 3.960 -0.037 0.000 0.219 132 G C 1.700 176.467 174.900 -0.222 0.000 1.125 132 G CA 0.530 45.525 45.100 -0.175 0.000 0.775 132 G HN 0.204 nan 8.290 nan 0.000 0.548 133 K N 0.848 121.124 120.400 -0.208 0.000 2.098 133 K HA 0.224 4.523 4.320 -0.037 0.000 0.203 133 K C 2.823 179.260 176.600 -0.273 0.000 1.051 133 K CA 0.912 57.094 56.287 -0.175 0.000 0.957 133 K CB -0.789 31.672 32.500 -0.066 0.000 0.738 133 K HN 0.195 nan 8.250 nan 0.000 0.447 134 A N 1.710 124.381 122.820 -0.248 0.000 2.032 134 A HA -0.132 4.166 4.320 -0.037 0.000 0.221 134 A C 2.037 179.409 177.584 -0.353 0.000 1.165 134 A CA 1.886 53.783 52.037 -0.234 0.000 0.645 134 A CB -0.782 18.212 19.000 -0.011 0.000 0.807 134 A HN 0.165 nan 8.150 nan 0.000 0.453 135 V N -3.181 116.470 119.914 -0.438 0.000 3.636 135 V HA 0.086 4.184 4.120 -0.037 0.000 0.279 135 V C 0.926 176.874 176.094 -0.244 0.000 1.263 135 V CA 1.096 63.185 62.300 -0.350 0.000 1.182 135 V CB -0.849 30.734 31.823 -0.399 0.000 0.955 135 V HN 0.601 nan 8.190 nan 0.000 0.443 136 Q N -0.169 119.471 119.800 -0.267 0.000 2.159 136 Q HA 0.350 4.669 4.340 -0.037 0.000 0.217 136 Q C -0.173 175.678 176.000 -0.249 0.000 0.818 136 Q CA -0.091 55.585 55.803 -0.211 0.000 1.008 136 Q CB 0.746 29.369 28.738 -0.190 0.000 1.148 136 Q HN 0.593 nan 8.270 nan 0.000 0.491 137 Q N 0.692 120.303 119.800 -0.315 0.000 2.365 137 Q HA 0.224 4.543 4.340 -0.037 0.000 0.269 137 Q C -1.921 173.991 176.000 -0.148 0.000 1.061 137 Q CA -2.081 53.521 55.803 -0.334 0.000 0.816 137 Q CB 1.766 30.028 28.738 -0.794 0.000 1.325 137 Q HN -0.071 nan 8.270 nan 0.000 0.446 138 P HA -0.177 nan 4.420 nan 0.000 0.218 138 P C 0.203 177.527 177.300 0.041 0.000 1.146 138 P CA 1.574 64.674 63.100 0.001 0.000 0.813 138 P CB 0.405 32.117 31.700 0.021 0.000 0.778 139 D N -1.858 118.596 120.400 0.089 0.000 2.720 139 D HA 0.131 4.749 4.640 -0.037 0.000 0.285 139 D C 1.539 178.004 176.300 0.275 0.000 1.359 139 D CA -0.381 53.725 54.000 0.177 0.000 0.818 139 D CB -0.886 40.038 40.800 0.207 0.000 1.108 139 D HN 0.024 nan 8.370 nan 0.000 0.474 140 G N 0.382 109.265 108.800 0.138 0.000 2.422 140 G HA2 0.108 4.046 3.960 -0.037 0.000 0.218 140 G HA3 0.108 4.046 3.960 -0.037 0.000 0.218 140 G C 0.676 175.717 174.900 0.236 0.000 1.140 140 G CA 0.456 45.636 45.100 0.135 0.000 0.775 140 G HN 0.306 nan 8.290 nan 0.000 0.545 141 L N -0.674 120.675 121.223 0.210 0.000 2.371 141 L HA 0.759 5.077 4.340 -0.037 0.000 0.262 141 L C -0.631 176.297 176.870 0.097 0.000 1.006 141 L CA -1.186 53.794 54.840 0.234 0.000 0.818 141 L CB 2.548 44.656 42.059 0.082 0.000 1.354 141 L HN -0.010 nan 8.230 nan 0.000 0.415 142 A N 1.689 124.498 122.820 -0.018 0.000 2.353 142 A HA 0.784 5.082 4.320 -0.037 0.000 0.299 142 A C -1.109 176.292 177.584 -0.306 0.000 1.089 142 A CA -0.480 51.321 52.037 -0.394 0.000 0.736 142 A CB 1.585 20.103 19.000 -0.803 0.000 1.195 142 A HN 0.347 nan 8.150 nan 0.000 0.447 143 V N 3.595 123.168 119.914 -0.569 0.000 2.459 143 V HA 0.386 4.484 4.120 -0.037 0.000 0.295 143 V C -0.074 175.764 176.094 -0.427 0.000 1.029 143 V CA -0.508 61.464 62.300 -0.547 0.000 0.874 143 V CB 1.619 32.739 31.823 -1.171 0.000 0.985 143 V HN 0.828 nan 8.190 nan 0.000 0.438 144 L N 4.193 125.338 121.223 -0.130 0.000 2.265 144 L HA 0.709 5.027 4.340 -0.037 0.000 0.288 144 L C 0.613 177.515 176.870 0.053 0.000 1.058 144 L CA -0.046 54.760 54.840 -0.056 0.000 0.809 144 L CB 1.085 43.149 42.059 0.008 0.000 1.179 144 L HN 0.819 nan 8.230 nan 0.000 0.429 145 G N 5.735 114.606 108.800 0.118 0.000 2.415 145 G HA2 0.681 4.619 3.960 -0.037 0.000 0.327 145 G HA3 0.681 4.619 3.960 -0.037 0.000 0.327 145 G C -1.025 173.827 174.900 -0.080 0.000 1.182 145 G CA -0.384 44.833 45.100 0.193 0.000 0.924 145 G HN 0.530 nan 8.290 nan 0.000 0.470 146 I N 1.574 122.062 120.570 -0.136 0.000 2.512 146 I HA 0.292 4.440 4.170 -0.037 0.000 0.287 146 I C -0.846 175.182 176.117 -0.148 0.000 1.069 146 I CA -0.638 60.568 61.300 -0.155 0.000 1.056 146 I CB 2.136 40.101 38.000 -0.059 0.000 1.229 146 I HN 0.260 nan 8.210 nan 0.000 0.429 147 F N 6.062 125.967 119.950 -0.076 0.000 2.418 147 F HA 0.375 4.880 4.527 -0.037 0.000 0.341 147 F C -0.054 175.660 175.800 -0.143 0.000 1.120 147 F CA -0.170 57.688 58.000 -0.236 0.000 1.232 147 F CB 0.562 39.092 39.000 -0.784 0.000 1.175 147 F HN 0.143 nan 8.300 nan 0.000 0.569 148 L N 2.974 124.323 121.223 0.210 0.000 2.381 148 L HA 0.425 4.744 4.340 -0.037 0.000 0.274 148 L C -0.579 176.448 176.870 0.262 0.000 0.988 148 L CA -0.770 54.197 54.840 0.211 0.000 0.824 148 L CB 1.944 44.161 42.059 0.263 0.000 1.263 148 L HN 0.568 nan 8.230 nan 0.000 0.410 149 K N 2.005 122.538 120.400 0.221 0.000 2.203 149 K HA 0.769 5.067 4.320 -0.037 0.000 0.251 149 K C -0.923 175.749 176.600 0.120 0.000 0.944 149 K CA -0.917 55.512 56.287 0.238 0.000 0.829 149 K CB 2.003 34.665 32.500 0.270 0.000 1.125 149 K HN 0.147 nan 8.250 nan 0.000 0.430 150 V N 2.190 122.154 119.914 0.082 0.000 2.521 150 V HA 0.376 4.474 4.120 -0.037 0.000 0.286 150 V C 0.668 176.781 176.094 0.031 0.000 1.034 150 V CA 1.108 63.427 62.300 0.031 0.000 1.045 150 V CB 0.385 32.216 31.823 0.013 0.000 0.974 150 V HN 1.098 nan 8.190 nan 0.000 0.480 151 G N 3.846 112.657 108.800 0.019 0.000 2.947 151 G HA2 0.226 4.164 3.960 -0.037 0.000 0.115 151 G HA3 0.226 4.164 3.960 -0.037 0.000 0.115 151 G C -0.272 174.635 174.900 0.011 0.000 1.214 151 G CA -0.007 45.104 45.100 0.019 0.000 1.324 151 G HN 0.572 nan 8.290 nan 0.000 0.645 152 S N 0.536 116.246 115.700 0.017 0.000 2.614 152 S HA 0.620 5.068 4.470 -0.037 0.000 0.265 152 S C 0.583 175.192 174.600 0.015 0.000 1.303 152 S CA 0.230 58.439 58.200 0.014 0.000 1.000 152 S CB 1.334 64.544 63.200 0.018 0.000 0.935 152 S HN 1.245 nan 8.310 nan 0.000 0.551 153 A N 1.971 124.799 122.820 0.013 0.000 2.425 153 A HA 0.357 4.655 4.320 -0.037 0.000 0.249 153 A C 0.266 177.872 177.584 0.037 0.000 1.084 153 A CA -0.194 51.853 52.037 0.016 0.000 0.781 153 A CB 0.119 19.128 19.000 0.015 0.000 1.019 153 A HN 0.480 nan 8.150 nan 0.000 0.490 154 K N 2.981 123.413 120.400 0.054 0.000 2.267 154 K HA 0.291 4.589 4.320 -0.037 0.000 0.282 154 K C -2.067 174.593 176.600 0.098 0.000 1.078 154 K CA -2.136 54.200 56.287 0.082 0.000 0.903 154 K CB 1.182 33.750 32.500 0.114 0.000 1.111 154 K HN 0.322 nan 8.250 nan 0.000 0.475 155 P HA -0.162 nan 4.420 nan 0.000 0.215 155 P C 1.013 178.395 177.300 0.137 0.000 1.163 155 P CA 1.332 64.486 63.100 0.090 0.000 0.894 155 P CB 0.265 32.003 31.700 0.063 0.000 0.791 156 G N -1.047 107.846 108.800 0.154 0.000 2.559 156 G HA2 -0.194 3.744 3.960 -0.037 0.000 0.216 156 G HA3 -0.194 3.744 3.960 -0.037 0.000 0.216 156 G C 1.319 176.476 174.900 0.428 0.000 1.126 156 G CA 0.161 45.401 45.100 0.234 0.000 0.778 156 G HN 0.214 nan 8.290 nan 0.000 0.543 157 L N -0.353 121.072 121.223 0.336 0.000 2.375 157 L HA 0.244 4.563 4.340 -0.037 0.000 0.215 157 L C 2.605 179.653 176.870 0.297 0.000 1.108 157 L CA 1.050 56.112 54.840 0.371 0.000 0.830 157 L CB -0.005 42.225 42.059 0.286 0.000 0.959 157 L HN 0.182 nan 8.230 nan 0.000 0.457 158 Q N 0.277 120.213 119.800 0.228 0.000 2.135 158 Q HA -0.275 4.043 4.340 -0.037 0.000 0.204 158 Q C 2.233 178.346 176.000 0.190 0.000 0.981 158 Q CA 1.939 57.838 55.803 0.161 0.000 0.856 158 Q CB -0.188 28.620 28.738 0.117 0.000 0.902 158 Q HN 0.457 nan 8.270 nan 0.000 0.425 159 K N -1.151 119.419 120.400 0.284 0.000 2.152 159 K HA -0.125 4.173 4.320 -0.037 0.000 0.206 159 K C 1.627 178.447 176.600 0.367 0.000 1.048 159 K CA 1.399 57.880 56.287 0.323 0.000 0.933 159 K CB 0.042 32.808 32.500 0.444 0.000 0.721 159 K HN 0.136 nan 8.250 nan 0.000 0.447 160 V N -0.077 120.021 119.914 0.307 0.000 2.488 160 V HA -0.151 3.947 4.120 -0.037 0.000 0.246 160 V C 2.109 178.160 176.094 -0.071 0.000 1.046 160 V CA 1.079 63.424 62.300 0.074 0.000 1.053 160 V CB 0.210 32.082 31.823 0.081 0.000 0.679 160 V HN 0.122 nan 8.190 nan 0.000 0.458 161 V N 0.303 120.232 119.914 0.025 0.000 2.407 161 V HA -0.241 3.857 4.120 -0.037 0.000 0.248 161 V C 2.280 178.338 176.094 -0.059 0.000 1.055 161 V CA 2.071 64.353 62.300 -0.030 0.000 1.049 161 V CB -0.619 31.221 31.823 0.028 0.000 0.662 161 V HN 0.568 nan 8.190 nan 0.000 0.455 162 D N -0.328 120.074 120.400 0.003 0.000 2.117 162 D HA -0.130 4.488 4.640 -0.037 0.000 0.197 162 D C 2.038 178.321 176.300 -0.029 0.000 0.987 162 D CA 1.359 55.361 54.000 0.002 0.000 0.829 162 D CB -0.214 40.615 40.800 0.048 0.000 0.961 162 D HN 0.362 nan 8.370 nan 0.000 0.460 163 V N 1.130 121.025 119.914 -0.031 0.000 3.380 163 V HA -0.070 4.028 4.120 -0.037 0.000 0.268 163 V C 2.105 178.092 176.094 -0.177 0.000 1.168 163 V CA 0.466 62.726 62.300 -0.066 0.000 1.156 163 V CB -0.384 31.438 31.823 -0.002 0.000 0.785 163 V HN 0.169 nan 8.190 nan 0.000 0.487 164 L N -0.402 120.670 121.223 -0.252 0.000 2.265 164 L HA -0.134 4.184 4.340 -0.037 0.000 0.215 164 L C 2.221 178.967 176.870 -0.207 0.000 1.117 164 L CA 1.433 56.073 54.840 -0.334 0.000 0.782 164 L CB -0.731 41.078 42.059 -0.417 0.000 0.914 164 L HN 0.377 nan 8.230 nan 0.000 0.441 165 D N -0.143 120.175 120.400 -0.138 0.000 2.149 165 D HA -0.144 4.474 4.640 -0.037 0.000 0.198 165 D C 2.234 178.486 176.300 -0.079 0.000 0.990 165 D CA 1.456 55.401 54.000 -0.091 0.000 0.839 165 D CB 0.051 40.813 40.800 -0.063 0.000 0.948 165 D HN 0.259 nan 8.370 nan 0.000 0.460 166 S N 0.424 116.074 115.700 -0.084 0.000 2.453 166 S HA -0.033 4.415 4.470 -0.037 0.000 0.231 166 S C 1.696 176.249 174.600 -0.079 0.000 1.005 166 S CA 0.310 58.469 58.200 -0.068 0.000 0.949 166 S CB 0.016 63.182 63.200 -0.057 0.000 0.774 166 S HN 0.436 nan 8.310 nan 0.000 0.510 167 I N -1.994 118.508 120.570 -0.112 0.000 3.176 167 I HA 0.458 4.606 4.170 -0.037 0.000 0.339 167 I C 0.928 176.989 176.117 -0.095 0.000 1.505 167 I CA -0.447 60.790 61.300 -0.105 0.000 0.969 167 I CB 0.377 38.293 38.000 -0.141 0.000 1.636 167 I HN -0.159 nan 8.210 nan 0.000 0.523 168 K N 1.546 121.900 120.400 -0.077 0.000 2.147 168 K HA -0.036 4.262 4.320 -0.037 0.000 0.205 168 K C 0.535 177.116 176.600 -0.032 0.000 1.049 168 K CA 1.771 58.022 56.287 -0.060 0.000 0.936 168 K CB 0.141 32.612 32.500 -0.048 0.000 0.722 168 K HN 0.716 nan 8.250 nan 0.000 0.446 169 T N -1.831 112.709 114.554 -0.024 0.000 2.926 169 T HA 0.258 4.586 4.350 -0.037 0.000 0.289 169 T C -0.681 174.014 174.700 -0.009 0.000 1.054 169 T CA -1.072 61.023 62.100 -0.008 0.000 1.015 169 T CB 2.056 70.920 68.868 -0.007 0.000 1.167 169 T HN -0.005 nan 8.240 nan 0.000 0.526 170 K N 0.159 120.557 120.400 -0.003 0.000 2.436 170 K HA 0.370 4.669 4.320 -0.037 0.000 0.282 170 K C 1.297 177.882 176.600 -0.025 0.000 1.044 170 K CA 1.155 57.431 56.287 -0.018 0.000 1.028 170 K CB -0.699 31.781 32.500 -0.034 0.000 0.919 170 K HN 1.106 nan 8.250 nan 0.000 0.474 171 G N 3.244 112.028 108.800 -0.027 0.000 2.195 171 G HA2 -0.226 3.712 3.960 -0.037 0.000 0.224 171 G HA3 -0.226 3.712 3.960 -0.037 0.000 0.224 171 G C -0.332 174.553 174.900 -0.026 0.000 0.990 171 G CA -0.177 44.907 45.100 -0.027 0.000 0.639 171 G HN 0.580 nan 8.290 nan 0.000 0.514 172 K N 1.132 121.515 120.400 -0.027 0.000 2.144 172 K HA 0.599 4.897 4.320 -0.037 0.000 0.270 172 K C 0.081 176.657 176.600 -0.040 0.000 1.005 172 K CA 0.407 56.674 56.287 -0.033 0.000 0.932 172 K CB 1.293 33.770 32.500 -0.037 0.000 1.021 172 K HN 0.445 nan 8.250 nan 0.000 0.462 173 S N -0.011 115.664 115.700 -0.042 0.000 2.549 173 S HA 0.785 5.233 4.470 -0.037 0.000 0.280 173 S C -1.143 173.430 174.600 -0.046 0.000 1.109 173 S CA -1.120 57.051 58.200 -0.049 0.000 0.905 173 S CB 2.044 65.221 63.200 -0.039 0.000 1.081 173 S HN 0.660 nan 8.310 nan 0.000 0.477 174 A N 1.246 124.037 122.820 -0.049 0.000 2.423 174 A HA 0.772 5.071 4.320 -0.037 0.000 0.304 174 A C -0.932 176.663 177.584 0.018 0.000 1.104 174 A CA -0.823 51.205 52.037 -0.015 0.000 0.757 174 A CB 0.793 19.788 19.000 -0.010 0.000 1.313 174 A HN 0.793 nan 8.150 nan 0.000 0.423 175 D N -0.239 120.184 120.400 0.038 0.000 2.362 175 D HA 0.393 5.012 4.640 -0.037 0.000 0.242 175 D C -1.268 175.122 176.300 0.150 0.000 1.132 175 D CA 1.084 55.115 54.000 0.052 0.000 0.907 175 D CB 0.946 41.758 40.800 0.020 0.000 1.195 175 D HN 0.339 nan 8.370 nan 0.000 0.429 176 F N 1.074 120.971 119.950 -0.088 0.000 2.883 176 F HA 0.043 4.555 4.527 -0.025 0.000 0.383 176 F C -0.229 175.521 175.800 -0.084 0.000 1.342 176 F CA -0.469 57.477 58.000 -0.090 0.000 1.150 176 F CB 0.242 39.152 39.000 -0.149 0.000 2.189 176 F HN 0.100 nan 8.300 nan 0.000 0.593 177 T N -1.378 113.076 114.554 -0.168 0.000 2.899 177 T HA 0.349 4.677 4.350 -0.037 0.000 0.284 177 T C 0.556 175.146 174.700 -0.182 0.000 1.004 177 T CA 0.086 62.100 62.100 -0.143 0.000 1.043 177 T CB 1.282 70.101 68.868 -0.081 0.000 1.013 177 T HN 0.501 nan 8.240 nan 0.000 0.518 178 N N -1.399 117.241 118.700 -0.101 0.000 2.782 178 N HA -0.178 4.540 4.740 -0.037 0.000 0.251 178 N C -0.931 174.548 175.510 -0.053 0.000 1.101 178 N CA 0.536 53.547 53.050 -0.065 0.000 0.764 178 N CB -1.785 36.658 38.487 -0.073 0.000 1.122 178 N HN 0.671 nan 8.380 nan 0.000 0.561 179 F N 1.591 121.440 119.950 -0.169 0.000 2.427 179 F HA 0.320 4.830 4.527 -0.029 0.000 0.352 179 F C 0.409 176.302 175.800 0.155 0.000 1.100 179 F CA -0.884 57.088 58.000 -0.047 0.000 1.191 179 F CB 0.708 39.710 39.000 0.004 0.000 1.128 179 F HN -0.035 nan 8.300 nan 0.000 0.533 180 D N 8.553 128.537 120.400 -0.693 0.000 2.396 180 D HA 0.272 4.890 4.640 -0.037 0.000 0.225 180 D C -1.763 174.254 176.300 -0.472 0.000 1.121 180 D CA -2.531 51.248 54.000 -0.369 0.000 0.853 180 D CB 1.382 42.033 40.800 -0.248 0.000 1.043 180 D HN 0.274 nan 8.370 nan 0.000 0.500 181 P HA -0.062 nan 4.420 nan 0.000 0.226 181 P C 1.108 178.493 177.300 0.142 0.000 1.153 181 P CA 0.343 63.561 63.100 0.197 0.000 0.777 181 P CB 0.386 32.170 31.700 0.140 0.000 0.794 182 R N -0.069 120.510 120.500 0.133 0.000 2.200 182 R HA -0.055 4.263 4.340 -0.037 0.000 0.234 182 R C 2.364 178.691 176.300 0.045 0.000 1.127 182 R CA 1.357 57.526 56.100 0.114 0.000 0.989 182 R CB -1.025 29.316 30.300 0.069 0.000 0.869 182 R HN 0.249 nan 8.270 nan 0.000 0.459 183 G N -0.012 108.787 108.800 -0.001 0.000 2.848 183 G HA2 -0.071 3.867 3.960 -0.037 0.000 0.208 183 G HA3 -0.071 3.867 3.960 -0.037 0.000 0.208 183 G C 1.068 176.026 174.900 0.098 0.000 1.152 183 G CA 0.069 45.185 45.100 0.026 0.000 0.789 183 G HN 0.187 nan 8.290 nan 0.000 0.531 184 L N -0.074 121.213 121.223 0.106 0.000 2.693 184 L HA 0.402 4.720 4.340 -0.037 0.000 0.235 184 L C 0.447 177.349 176.870 0.053 0.000 1.127 184 L CA -0.189 54.711 54.840 0.100 0.000 0.914 184 L CB 0.156 42.240 42.059 0.042 0.000 1.193 184 L HN 0.043 nan 8.230 nan 0.000 0.502 185 L N 1.709 122.957 121.223 0.041 0.000 2.357 185 L HA 0.384 4.702 4.340 -0.037 0.000 0.273 185 L C -1.752 175.121 176.870 0.004 0.000 1.080 185 L CA -1.764 53.082 54.840 0.010 0.000 0.803 185 L CB 0.795 42.846 42.059 -0.013 0.000 1.174 185 L HN -0.139 nan 8.230 nan 0.000 0.443 186 P HA 0.093 nan 4.420 nan 0.000 0.286 186 P C 0.051 177.335 177.300 -0.026 0.000 1.293 186 P CA -0.322 62.771 63.100 -0.013 0.000 0.770 186 P CB 1.156 32.843 31.700 -0.021 0.000 1.206 187 E N -0.658 119.524 120.200 -0.030 0.000 2.072 187 E HA -0.038 4.291 4.350 -0.037 0.000 0.190 187 E C 0.786 177.356 176.600 -0.051 0.000 0.982 187 E CA 0.833 57.211 56.400 -0.036 0.000 0.803 187 E CB -0.132 29.548 29.700 -0.032 0.000 0.755 187 E HN 0.313 nan 8.360 nan 0.000 0.453 188 S N -0.351 115.308 115.700 -0.068 0.000 2.525 188 S HA 0.275 4.723 4.470 -0.037 0.000 0.278 188 S C 0.270 174.819 174.600 -0.084 0.000 1.234 188 S CA -0.569 57.577 58.200 -0.089 0.000 1.058 188 S CB 0.607 63.726 63.200 -0.135 0.000 0.983 188 S HN 0.208 nan 8.310 nan 0.000 0.495 189 L N 3.163 124.347 121.223 -0.064 0.000 2.872 189 L HA 0.298 4.616 4.340 -0.037 0.000 0.245 189 L C -0.168 176.731 176.870 0.049 0.000 1.211 189 L CA -0.237 54.587 54.840 -0.027 0.000 1.013 189 L CB -0.055 41.985 42.059 -0.032 0.000 1.326 189 L HN 0.537 nan 8.230 nan 0.000 0.525 190 D N 1.018 121.371 120.400 -0.078 0.000 2.399 190 D HA 0.254 4.873 4.640 -0.037 0.000 0.241 190 D C -0.395 175.825 176.300 -0.133 0.000 1.133 190 D CA 0.638 54.543 54.000 -0.158 0.000 0.890 190 D CB 0.878 41.356 40.800 -0.538 0.000 1.201 190 D HN 0.112 nan 8.370 nan 0.000 0.432 191 Y N -1.677 118.567 120.300 -0.093 0.000 2.689 191 Y HA 0.635 5.163 4.550 -0.036 0.000 0.333 191 Y C -1.445 174.456 175.900 0.001 0.000 1.190 191 Y CA -1.449 56.599 58.100 -0.087 0.000 1.063 191 Y CB 1.090 39.548 38.460 -0.003 0.000 1.294 191 Y HN 0.229 nan 8.280 nan 0.000 0.466 192 W N 0.557 122.119 121.300 0.437 0.000 2.689 192 W HA 0.640 5.278 4.660 -0.038 0.000 0.340 192 W C -0.813 175.963 176.519 0.427 0.000 1.060 192 W CA -0.776 56.758 57.345 0.315 0.000 1.218 192 W CB 2.289 31.913 29.460 0.273 0.000 1.410 192 W HN 0.700 nan 8.180 nan 0.000 0.528 193 T N 2.404 117.308 114.554 0.584 0.000 2.933 193 T HA 0.667 4.995 4.350 -0.037 0.000 0.305 193 T C -1.656 173.311 174.700 0.444 0.000 1.092 193 T CA -0.209 62.163 62.100 0.453 0.000 1.008 193 T CB 1.344 70.431 68.868 0.364 0.000 1.102 193 T HN 0.327 nan 8.240 nan 0.000 0.469 194 Y N 1.912 122.342 120.300 0.218 0.000 2.656 194 Y HA 0.812 5.339 4.550 -0.037 0.000 0.334 194 Y C -3.289 172.731 175.900 0.199 0.000 1.179 194 Y CA -2.540 55.663 58.100 0.173 0.000 1.050 194 Y CB 0.722 39.269 38.460 0.146 0.000 1.308 194 Y HN 0.398 nan 8.280 nan 0.000 0.456 195 P HA 0.589 nan 4.420 nan 0.000 0.294 195 P C -0.584 176.780 177.300 0.107 0.000 1.294 195 P CA 0.173 63.298 63.100 0.041 0.000 0.827 195 P CB 2.158 33.914 31.700 0.094 0.000 0.992 196 G N 1.374 110.236 108.800 0.103 0.000 2.871 196 G HA2 0.624 4.563 3.960 -0.037 0.000 0.282 196 G HA3 0.624 4.563 3.960 -0.037 0.000 0.282 196 G C -1.060 173.998 174.900 0.263 0.000 1.212 196 G CA -0.419 44.836 45.100 0.259 0.000 0.812 196 G HN 0.644 nan 8.290 nan 0.000 0.547 197 S N -1.361 114.545 115.700 0.343 0.000 2.704 197 S HA 0.746 5.194 4.470 -0.037 0.000 0.296 197 S C -0.319 174.499 174.600 0.363 0.000 1.138 197 S CA -0.770 57.583 58.200 0.255 0.000 0.875 197 S CB 1.164 64.463 63.200 0.164 0.000 1.151 197 S HN 0.644 nan 8.310 nan 0.000 0.500 198 L N 1.526 122.864 121.223 0.192 0.000 2.483 198 L HA 0.212 4.530 4.340 -0.037 0.000 0.276 198 L C 1.737 178.721 176.870 0.190 0.000 1.213 198 L CA 0.072 55.021 54.840 0.182 0.000 0.843 198 L CB 0.467 42.545 42.059 0.031 0.000 1.107 198 L HN 1.092 nan 8.230 nan 0.000 0.487 199 T N -3.542 111.165 114.554 0.256 0.000 3.086 199 T HA 0.049 4.377 4.350 -0.037 0.000 0.250 199 T C 0.653 175.448 174.700 0.159 0.000 1.074 199 T CA 0.169 62.406 62.100 0.228 0.000 0.988 199 T CB -0.208 68.812 68.868 0.252 0.000 0.988 199 T HN 0.732 nan 8.240 nan 0.000 0.530 200 T N -0.865 113.643 114.554 -0.078 0.000 2.950 200 T HA 0.627 4.955 4.350 -0.037 0.000 0.288 200 T C -3.192 170.887 174.700 -1.036 0.000 1.035 200 T CA -2.506 59.211 62.100 -0.638 0.000 1.028 200 T CB 1.479 70.110 68.868 -0.396 0.000 1.109 200 T HN -0.208 nan 8.240 nan 0.000 0.514 201 P HA 0.091 nan 4.420 nan 0.000 0.267 201 P C -1.697 174.982 177.300 -1.036 0.000 1.195 201 P CA -0.886 61.127 63.100 -1.812 0.000 0.773 201 P CB 0.082 30.071 31.700 -2.852 0.000 0.837 202 P HA 0.066 nan 4.420 nan 0.000 0.253 202 P C 0.141 177.147 177.300 -0.490 0.000 1.281 202 P CA 0.323 62.955 63.100 -0.780 0.000 0.792 202 P CB -0.150 31.377 31.700 -0.288 0.000 1.193 203 L N -2.802 118.168 121.223 -0.420 0.000 4.001 203 L HA -0.208 4.110 4.340 -0.037 0.000 0.413 203 L C 0.341 177.179 176.870 -0.054 0.000 1.185 203 L CA 0.065 54.795 54.840 -0.182 0.000 0.963 203 L CB -2.237 39.747 42.059 -0.126 0.000 1.976 203 L HN 0.090 nan 8.230 nan 0.000 0.939 204 L N 0.656 121.839 121.223 -0.066 0.000 2.490 204 L HA 0.032 4.350 4.340 -0.037 0.000 0.274 204 L C 1.198 178.074 176.870 0.009 0.000 1.201 204 L CA 0.446 55.268 54.840 -0.029 0.000 0.869 204 L CB 0.158 42.183 42.059 -0.056 0.000 1.123 204 L HN 0.154 nan 8.230 nan 0.000 0.484 205 E N 2.416 122.627 120.200 0.019 0.000 1.964 205 E HA 0.137 4.465 4.350 -0.037 0.000 0.264 205 E C -0.197 176.416 176.600 0.021 0.000 1.120 205 E CA -0.264 56.162 56.400 0.044 0.000 1.061 205 E CB 0.293 30.024 29.700 0.052 0.000 1.190 205 E HN 0.665 nan 8.360 nan 0.000 0.459 206 C N 1.193 120.499 119.300 0.010 0.000 3.491 206 C HA 0.204 4.642 4.460 -0.037 0.000 0.298 206 C C 0.557 175.539 174.990 -0.014 0.000 1.424 206 C CA -0.419 58.588 59.018 -0.018 0.000 1.772 206 C CB 0.033 27.737 27.740 -0.060 0.000 2.447 206 C HN 0.283 nan 8.230 nan 0.000 0.670 207 V N 1.372 121.273 119.914 -0.023 0.000 2.513 207 V HA 0.416 4.514 4.120 -0.037 0.000 0.299 207 V C 0.034 176.030 176.094 -0.163 0.000 1.035 207 V CA 0.104 62.318 62.300 -0.142 0.000 0.889 207 V CB 1.658 33.294 31.823 -0.312 0.000 0.988 207 V HN 0.245 nan 8.190 nan 0.000 0.440 208 T N 4.168 118.585 114.554 -0.228 0.000 2.728 208 T HA 0.310 4.639 4.350 -0.037 0.000 0.296 208 T C -0.642 173.841 174.700 -0.363 0.000 0.940 208 T CA 0.048 62.013 62.100 -0.224 0.000 1.013 208 T CB 0.159 68.903 68.868 -0.206 0.000 0.912 208 T HN 0.589 nan 8.240 nan 0.000 0.484 209 W N 4.044 125.115 121.300 -0.382 0.000 2.338 209 W HA 0.555 5.191 4.660 -0.040 0.000 0.307 209 W C -0.177 176.211 176.519 -0.218 0.000 1.167 209 W CA -0.702 56.423 57.345 -0.367 0.000 1.208 209 W CB 0.577 29.651 29.460 -0.644 0.000 1.228 209 W HN 0.460 nan 8.180 nan 0.000 0.499 210 I N 5.035 125.639 120.570 0.056 0.000 2.382 210 I HA 0.226 4.374 4.170 -0.037 0.000 0.285 210 I C -0.682 175.519 176.117 0.139 0.000 1.007 210 I CA -0.864 60.451 61.300 0.025 0.000 1.142 210 I CB 0.943 38.778 38.000 -0.274 0.000 1.289 210 I HN -0.080 nan 8.210 nan 0.000 0.453 211 V N 7.391 127.471 119.914 0.276 0.000 2.334 211 V HA 0.366 4.464 4.120 -0.037 0.000 0.281 211 V C 0.311 176.574 176.094 0.283 0.000 1.016 211 V CA -0.575 61.860 62.300 0.224 0.000 0.832 211 V CB 1.440 33.416 31.823 0.255 0.000 0.999 211 V HN 0.500 nan 8.190 nan 0.000 0.439 212 L N 4.397 125.688 121.223 0.114 0.000 2.417 212 L HA 0.319 4.637 4.340 -0.037 0.000 0.268 212 L C 1.731 178.637 176.870 0.061 0.000 1.158 212 L CA -0.105 54.770 54.840 0.058 0.000 0.819 212 L CB 0.559 42.614 42.059 -0.006 0.000 1.112 212 L HN 0.666 nan 8.230 nan 0.000 0.458 213 K N 2.185 122.443 120.400 -0.237 0.000 2.025 213 K HA -0.079 4.219 4.320 -0.037 0.000 0.207 213 K C 0.636 177.181 176.600 -0.093 0.000 1.049 213 K CA 0.990 57.035 56.287 -0.403 0.000 0.933 213 K CB 0.219 32.114 32.500 -1.008 0.000 0.714 213 K HN 0.646 nan 8.250 nan 0.000 0.438 214 E N 2.096 122.222 120.200 -0.123 0.000 2.223 214 E HA 0.153 4.481 4.350 -0.037 0.000 0.282 214 E C -2.388 174.214 176.600 0.003 0.000 1.046 214 E CA -2.444 53.920 56.400 -0.060 0.000 0.857 214 E CB 1.106 30.751 29.700 -0.092 0.000 1.055 214 E HN 0.129 nan 8.360 nan 0.000 0.409 215 P HA 0.139 nan 4.420 nan 0.000 0.274 215 P C -0.590 176.731 177.300 0.034 0.000 1.237 215 P CA -0.165 62.942 63.100 0.012 0.000 0.793 215 P CB 0.494 32.170 31.700 -0.040 0.000 0.977 216 I N -1.993 118.610 120.570 0.056 0.000 2.498 216 I HA 0.639 4.787 4.170 -0.037 0.000 0.301 216 I C -0.193 175.976 176.117 0.087 0.000 0.984 216 I CA -0.800 60.541 61.300 0.069 0.000 1.204 216 I CB 1.915 39.967 38.000 0.086 0.000 1.362 216 I HN 0.209 nan 8.210 nan 0.000 0.471 217 S N 4.627 120.372 115.700 0.076 0.000 2.525 217 S HA 0.818 5.267 4.470 -0.037 0.000 0.290 217 S C -0.221 174.415 174.600 0.060 0.000 1.152 217 S CA -0.606 57.637 58.200 0.073 0.000 1.072 217 S CB 1.662 64.897 63.200 0.058 0.000 1.027 217 S HN 0.879 nan 8.310 nan 0.000 0.500 218 V N -0.366 119.571 119.914 0.038 0.000 3.046 218 V HA 0.875 4.973 4.120 -0.037 0.000 0.316 218 V C 0.184 176.258 176.094 -0.033 0.000 1.104 218 V CA -0.942 61.356 62.300 -0.003 0.000 1.006 218 V CB 1.185 32.977 31.823 -0.052 0.000 1.058 218 V HN 1.114 nan 8.190 nan 0.000 0.440 219 S N 1.147 116.816 115.700 -0.051 0.000 2.645 219 S HA 0.286 4.734 4.470 -0.037 0.000 0.266 219 S C 1.293 175.840 174.600 -0.088 0.000 1.258 219 S CA 0.078 58.247 58.200 -0.052 0.000 0.990 219 S CB 1.058 64.234 63.200 -0.040 0.000 0.967 219 S HN 1.517 nan 8.310 nan 0.000 0.556 220 S N 0.341 116.001 115.700 -0.067 0.000 2.402 220 S HA -0.120 4.328 4.470 -0.037 0.000 0.229 220 S C 1.385 175.923 174.600 -0.104 0.000 1.021 220 S CA 1.009 59.162 58.200 -0.079 0.000 0.974 220 S CB -0.737 62.437 63.200 -0.043 0.000 0.800 220 S HN 0.746 nan 8.310 nan 0.000 0.484 221 E N 1.968 122.116 120.200 -0.086 0.000 2.058 221 E HA -0.144 4.184 4.350 -0.037 0.000 0.194 221 E C 2.387 178.907 176.600 -0.133 0.000 0.997 221 E CA 1.648 57.996 56.400 -0.086 0.000 0.801 221 E CB -0.402 29.264 29.700 -0.057 0.000 0.746 221 E HN 0.669 nan 8.360 nan 0.000 0.450 222 Q N -0.197 119.505 119.800 -0.162 0.000 1.993 222 Q HA -0.113 4.205 4.340 -0.037 0.000 0.202 222 Q C 2.329 178.031 176.000 -0.496 0.000 0.984 222 Q CA 1.508 57.167 55.803 -0.240 0.000 0.837 222 Q CB -0.347 28.269 28.738 -0.202 0.000 0.902 222 Q HN 0.209 nan 8.270 nan 0.000 0.423 223 V N 0.960 120.514 119.914 -0.599 0.000 2.970 223 V HA -0.155 3.943 4.120 -0.037 0.000 0.260 223 V C 1.960 177.752 176.094 -0.502 0.000 1.100 223 V CA 0.788 62.538 62.300 -0.916 0.000 1.122 223 V CB -0.267 31.199 31.823 -0.595 0.000 0.721 223 V HN 0.345 nan 8.190 nan 0.000 0.483 224 L N -0.275 120.784 121.223 -0.274 0.000 2.012 224 L HA -0.231 4.087 4.340 -0.037 0.000 0.210 224 L C 2.606 179.401 176.870 -0.125 0.000 1.073 224 L CA 2.066 56.823 54.840 -0.139 0.000 0.748 224 L CB -0.287 41.716 42.059 -0.094 0.000 0.891 224 L HN 0.278 nan 8.230 nan 0.000 0.431 225 K N -1.072 119.238 120.400 -0.150 0.000 2.147 225 K HA -0.171 4.127 4.320 -0.037 0.000 0.205 225 K C 1.919 178.473 176.600 -0.078 0.000 1.049 225 K CA 1.195 57.423 56.287 -0.099 0.000 0.936 225 K CB -0.117 32.328 32.500 -0.090 0.000 0.722 225 K HN 0.125 nan 8.250 nan 0.000 0.446 226 F N 1.283 120.959 119.950 -0.456 0.000 2.134 226 F HA -0.130 4.381 4.527 -0.027 0.000 0.299 226 F C 1.970 177.468 175.800 -0.505 0.000 1.097 226 F CA 1.222 58.754 58.000 -0.781 0.000 1.264 226 F CB -0.703 37.403 39.000 -1.489 0.000 1.001 226 F HN -0.042 nan 8.300 nan 0.000 0.479 227 R N 0.264 120.726 120.500 -0.062 0.000 2.285 227 R HA -0.100 4.218 4.340 -0.037 0.000 0.213 227 R C 1.647 178.008 176.300 0.103 0.000 1.068 227 R CA 0.697 56.901 56.100 0.175 0.000 1.004 227 R CB -0.268 30.120 30.300 0.148 0.000 0.873 227 R HN 0.301 nan 8.270 nan 0.000 0.467 228 K N 0.054 120.467 120.400 0.021 0.000 2.444 228 K HA 0.079 4.377 4.320 -0.037 0.000 0.193 228 K C 0.381 176.977 176.600 -0.007 0.000 1.024 228 K CA 0.016 56.304 56.287 0.002 0.000 1.077 228 K CB 0.274 32.758 32.500 -0.027 0.000 0.833 228 K HN -0.025 nan 8.250 nan 0.000 0.517 229 L N 1.393 122.620 121.223 0.006 0.000 2.468 229 L HA 0.043 4.361 4.340 -0.037 0.000 0.253 229 L C 0.243 177.097 176.870 -0.026 0.000 1.237 229 L CA 0.776 55.614 54.840 -0.003 0.000 0.823 229 L CB -0.060 42.039 42.059 0.067 0.000 1.124 229 L HN 0.177 nan 8.230 nan 0.000 0.504 230 N N -0.335 118.347 118.700 -0.030 0.000 2.269 230 N HA 0.275 4.993 4.740 -0.037 0.000 0.304 230 N C 0.105 175.621 175.510 0.011 0.000 1.072 230 N CA -0.624 52.409 53.050 -0.028 0.000 0.802 230 N CB 1.681 40.177 38.487 0.015 0.000 1.348 230 N HN 0.270 nan 8.380 nan 0.000 0.484 231 F N 0.416 120.385 119.950 0.031 0.000 2.367 231 F HA -0.011 4.469 4.527 -0.078 0.000 0.298 231 F C 1.559 177.323 175.800 -0.060 0.000 1.094 231 F CA 0.150 58.136 58.000 -0.022 0.000 1.409 231 F CB -0.221 38.772 39.000 -0.012 0.000 1.064 231 F HN 0.483 nan 8.300 nan 0.000 0.528 232 N N 0.739 119.535 118.700 0.159 0.000 2.467 232 N HA 0.203 4.921 4.740 -0.037 0.000 0.262 232 N C 0.490 176.017 175.510 0.029 0.000 1.234 232 N CA 0.219 53.309 53.050 0.067 0.000 0.952 232 N CB 1.050 39.574 38.487 0.062 0.000 1.158 232 N HN 0.092 nan 8.380 nan 0.000 0.463 233 G N -0.341 108.462 108.800 0.005 0.000 2.580 233 G HA2 0.074 4.012 3.960 -0.037 0.000 0.278 233 G HA3 0.074 4.012 3.960 -0.037 0.000 0.278 233 G C -0.330 174.569 174.900 -0.000 0.000 1.212 233 G CA -0.562 44.535 45.100 -0.005 0.000 0.939 233 G HN 0.725 nan 8.290 nan 0.000 0.513 234 E N -0.613 119.584 120.200 -0.005 0.000 2.452 234 E HA 0.260 4.588 4.350 -0.037 0.000 0.261 234 E C 1.397 177.995 176.600 -0.002 0.000 0.987 234 E CA 1.140 57.537 56.400 -0.004 0.000 0.926 234 E CB 0.183 29.878 29.700 -0.008 0.000 0.934 234 E HN 0.950 nan 8.360 nan 0.000 0.452 235 G N 3.544 112.344 108.800 -0.000 0.000 2.189 235 G HA2 -0.318 3.620 3.960 -0.037 0.000 0.267 235 G HA3 -0.318 3.620 3.960 -0.037 0.000 0.267 235 G C 0.112 175.013 174.900 0.003 0.000 0.975 235 G CA 0.702 45.802 45.100 0.001 0.000 0.644 235 G HN 0.593 nan 8.290 nan 0.000 0.537 236 E N 0.619 120.822 120.200 0.006 0.000 2.280 236 E HA 0.459 4.787 4.350 -0.037 0.000 0.261 236 E C -2.260 174.350 176.600 0.016 0.000 1.088 236 E CA -2.024 54.380 56.400 0.008 0.000 0.915 236 E CB 0.689 30.393 29.700 0.008 0.000 1.141 236 E HN 0.105 nan 8.360 nan 0.000 0.433 237 P HA -0.057 nan 4.420 nan 0.000 0.265 237 P C -0.909 176.416 177.300 0.041 0.000 1.193 237 P CA 0.326 63.442 63.100 0.027 0.000 0.765 237 P CB 0.378 32.094 31.700 0.027 0.000 0.823 238 E N 2.344 122.569 120.200 0.042 0.000 2.290 238 E HA 0.068 4.396 4.350 -0.037 0.000 0.277 238 E C -0.704 175.944 176.600 0.080 0.000 1.035 238 E CA -0.137 56.295 56.400 0.053 0.000 0.873 238 E CB 0.335 30.059 29.700 0.039 0.000 1.029 238 E HN 0.313 nan 8.360 nan 0.000 0.419 239 E N 3.883 124.153 120.200 0.118 0.000 2.185 239 E HA 0.256 4.584 4.350 -0.037 0.000 0.261 239 E C -0.812 175.875 176.600 0.146 0.000 0.879 239 E CA -0.469 56.039 56.400 0.179 0.000 0.756 239 E CB 1.307 31.185 29.700 0.297 0.000 1.152 239 E HN 0.500 nan 8.360 nan 0.000 0.416 240 L N 3.113 124.384 121.223 0.081 0.000 2.490 240 L HA 0.135 4.453 4.340 -0.037 0.000 0.274 240 L C 0.547 177.258 176.870 -0.264 0.000 1.201 240 L CA 0.360 55.187 54.840 -0.021 0.000 0.869 240 L CB 0.284 42.366 42.059 0.038 0.000 1.123 240 L HN 0.518 nan 8.230 nan 0.000 0.484 241 M N 5.942 125.258 119.600 -0.473 0.000 2.319 241 M HA 0.388 4.846 4.480 -0.037 0.000 0.343 241 M C -0.876 175.222 176.300 -0.337 0.000 1.364 241 M CA -0.418 54.209 55.300 -1.122 0.000 1.292 241 M CB 0.067 32.241 32.600 -0.709 0.000 1.432 241 M HN 0.453 nan 8.290 nan 0.000 0.448 242 V N 1.051 120.787 119.914 -0.297 0.000 3.114 242 V HA 0.569 4.667 4.120 -0.037 0.000 0.308 242 V C -0.483 175.583 176.094 -0.047 0.000 1.168 242 V CA -0.977 61.294 62.300 -0.048 0.000 1.015 242 V CB 1.911 33.830 31.823 0.159 0.000 1.050 242 V HN 0.767 nan 8.190 nan 0.000 0.433 243 D N 2.295 122.671 120.400 -0.040 0.000 2.697 243 D HA -0.149 4.469 4.640 -0.037 0.000 0.238 243 D C 0.208 176.257 176.300 -0.419 0.000 1.152 243 D CA 1.365 55.325 54.000 -0.067 0.000 0.666 243 D CB -0.905 39.861 40.800 -0.056 0.000 1.037 243 D HN 1.053 nan 8.370 nan 0.000 0.423 244 N N 0.405 118.808 118.700 -0.496 0.000 2.994 244 N HA 0.077 4.795 4.740 -0.037 0.000 0.306 244 N C -0.114 175.060 175.510 -0.561 0.000 1.348 244 N CA -0.587 51.787 53.050 -1.126 0.000 1.109 244 N CB -0.437 37.634 38.487 -0.692 0.000 1.415 244 N HN 0.467 nan 8.380 nan 0.000 0.529 245 W N -0.459 120.690 121.300 -0.251 0.000 2.819 245 W HA 0.536 5.174 4.660 -0.036 0.000 0.337 245 W C -0.533 176.102 176.519 0.194 0.000 1.077 245 W CA -1.023 56.358 57.345 0.060 0.000 1.226 245 W CB 0.902 30.398 29.460 0.060 0.000 1.419 245 W HN -0.153 nan 8.180 nan 0.000 0.502 246 R N 3.227 124.014 120.500 0.477 0.000 2.404 246 R HA 0.423 4.741 4.340 -0.037 0.000 0.291 246 R C -2.220 174.292 176.300 0.353 0.000 1.025 246 R CA -1.439 54.847 56.100 0.310 0.000 0.991 246 R CB 1.217 31.720 30.300 0.338 0.000 1.053 246 R HN 0.146 nan 8.270 nan 0.000 0.479 247 P HA 0.071 nan 4.420 nan 0.000 0.272 247 P C -1.124 176.229 177.300 0.090 0.000 1.240 247 P CA -0.281 62.972 63.100 0.256 0.000 0.791 247 P CB 0.611 32.409 31.700 0.164 0.000 0.978 248 A N 2.018 124.862 122.820 0.041 0.000 2.498 248 A HA 0.152 4.450 4.320 -0.037 0.000 0.239 248 A C 0.217 177.779 177.584 -0.037 0.000 1.068 248 A CA 0.157 52.169 52.037 -0.042 0.000 0.766 248 A CB -0.407 18.557 19.000 -0.060 0.000 1.003 248 A HN 0.421 nan 8.150 nan 0.000 0.497 249 Q N 1.622 121.389 119.800 -0.055 0.000 2.226 249 Q HA 0.468 4.786 4.340 -0.037 0.000 0.256 249 Q C -2.416 173.556 176.000 -0.045 0.000 0.962 249 Q CA -2.092 53.692 55.803 -0.033 0.000 0.887 249 Q CB 0.918 29.653 28.738 -0.006 0.000 1.282 249 Q HN 0.617 nan 8.270 nan 0.000 0.449 250 P HA -0.015 nan 4.420 nan 0.000 0.268 250 P C 0.473 177.754 177.300 -0.031 0.000 1.204 250 P CA -0.211 62.868 63.100 -0.035 0.000 0.768 250 P CB 0.820 32.505 31.700 -0.024 0.000 0.842 251 L N 3.541 124.736 121.223 -0.048 0.000 2.376 251 L HA -0.032 4.286 4.340 -0.037 0.000 0.219 251 L C 0.884 177.752 176.870 -0.004 0.000 1.133 251 L CA 1.020 55.833 54.840 -0.045 0.000 0.816 251 L CB -1.168 40.843 42.059 -0.079 0.000 0.933 251 L HN 0.432 nan 8.230 nan 0.000 0.449 252 K N 1.669 122.068 120.400 -0.002 0.000 3.777 252 K HA -0.278 4.020 4.320 -0.037 0.000 0.276 252 K C -0.178 176.434 176.600 0.020 0.000 0.877 252 K CA 0.641 56.934 56.287 0.010 0.000 0.724 252 K CB -1.689 30.822 32.500 0.019 0.000 1.589 252 K HN 0.551 nan 8.250 nan 0.000 0.444 253 N N -0.674 118.035 118.700 0.015 0.000 2.816 253 N HA -0.156 4.562 4.740 -0.037 0.000 0.247 253 N C -0.818 174.715 175.510 0.037 0.000 1.100 253 N CA 1.285 54.349 53.050 0.022 0.000 0.687 253 N CB -0.686 37.815 38.487 0.024 0.000 1.003 253 N HN 0.524 nan 8.380 nan 0.000 0.554 254 R N -0.237 120.286 120.500 0.039 0.000 2.854 254 R HA 0.579 4.897 4.340 -0.037 0.000 0.271 254 R C -0.294 176.033 176.300 0.044 0.000 0.994 254 R CA -0.812 55.328 56.100 0.066 0.000 0.945 254 R CB 1.678 32.045 30.300 0.111 0.000 1.194 254 R HN 0.141 nan 8.270 nan 0.000 0.476 255 Q N 1.973 121.812 119.800 0.065 0.000 2.330 255 Q HA 0.400 4.718 4.340 -0.037 0.000 0.269 255 Q C -1.419 174.631 176.000 0.082 0.000 1.022 255 Q CA -0.389 55.443 55.803 0.047 0.000 0.796 255 Q CB 1.395 30.159 28.738 0.042 0.000 1.271 255 Q HN 0.546 nan 8.270 nan 0.000 0.450 256 I N 3.846 124.447 120.570 0.052 0.000 2.371 256 I HA 0.289 4.437 4.170 -0.037 0.000 0.290 256 I C 0.028 176.216 176.117 0.118 0.000 1.028 256 I CA -0.421 60.941 61.300 0.104 0.000 1.345 256 I CB 1.026 39.019 38.000 -0.012 0.000 1.407 256 I HN 0.488 nan 8.210 nan 0.000 0.501 257 K N 5.234 125.734 120.400 0.168 0.000 2.110 257 K HA 0.788 5.086 4.320 -0.037 0.000 0.263 257 K C -0.617 176.066 176.600 0.137 0.000 0.975 257 K CA -0.654 55.696 56.287 0.105 0.000 0.895 257 K CB 1.887 34.438 32.500 0.085 0.000 1.060 257 K HN 0.671 nan 8.250 nan 0.000 0.448 258 A N 0.697 123.511 122.820 -0.010 0.000 2.365 258 A HA 0.322 4.620 4.320 -0.037 0.000 0.318 258 A C 0.443 177.830 177.584 -0.329 0.000 1.091 258 A CA -0.745 51.167 52.037 -0.208 0.000 0.763 258 A CB 1.135 19.873 19.000 -0.437 0.000 1.248 258 A HN 0.749 nan 8.150 nan 0.000 0.442 259 S N 0.353 115.771 115.700 -0.469 0.000 2.593 259 S HA 0.373 4.821 4.470 -0.037 0.000 0.217 259 S C 0.171 174.826 174.600 0.092 0.000 0.966 259 S CA 0.302 58.309 58.200 -0.322 0.000 0.914 259 S CB -0.882 61.852 63.200 -0.777 0.000 0.776 259 S HN 1.140 nan 8.310 nan 0.000 0.523 260 F N 0.000 119.968 119.950 0.031 0.000 2.286 260 F HA 0.000 4.505 4.527 -0.037 0.000 0.279 260 F CA 0.000 57.956 58.000 -0.073 0.000 1.383 260 F CB 0.000 38.885 39.000 -0.192 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574