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 1fl1_1_A DATA FIRST_RESID 2 DATA SEQUENCE AQGLYVGGFV DVVSXXXXXX XXXXXXXXXX XXXXXXEPLP ITIEHLPETE DATA SEQUENCE VGWTLGLFQV SHGIFCTGAI TSPAFLELAS RLADTSHVAR APVKNLPKEP DATA SEQUENCE LLEILHTWLP GLSLSXXXXX XXXXXXXXXX FQHVSLCALG RRRGTVAVYG DATA SEQUENCE HDAEWVVSRF SSVSKSERAH ILQHVSSCRL EDLSTPNFVS PLETLMAKAI DATA SEQUENCE DAGFIRDRLD LLKTDRGVAS ILSPVYLKA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.332 177.584 -0.420 0.000 1.274 2 A CA 0.000 51.872 52.037 -0.275 0.000 0.836 2 A CB 0.000 18.832 19.000 -0.280 0.000 0.831 3 Q N 0.070 119.781 119.800 -0.148 0.000 2.103 3 Q HA 0.285 4.625 4.340 -0.000 0.000 0.193 3 Q C 1.464 177.451 176.000 -0.021 0.000 0.986 3 Q CA 0.378 56.123 55.803 -0.097 0.000 0.834 3 Q CB -0.216 28.501 28.738 -0.034 0.000 0.915 3 Q HN 0.614 nan 8.270 nan 0.000 0.483 4 G N 1.220 110.027 108.800 0.012 0.000 2.690 4 G HA2 0.234 4.194 3.960 -0.000 0.000 0.239 4 G HA3 0.234 4.194 3.960 -0.000 0.000 0.239 4 G C -1.022 173.862 174.900 -0.026 0.000 1.233 4 G CA -0.291 44.766 45.100 -0.071 0.000 0.847 4 G HN 0.094 nan 8.290 nan 0.000 0.588 5 L N 0.956 122.072 121.223 -0.179 0.000 2.343 5 L HA 0.627 4.967 4.340 -0.000 0.000 0.278 5 L C -1.371 175.353 176.870 -0.244 0.000 0.996 5 L CA -1.120 53.675 54.840 -0.076 0.000 0.831 5 L CB 1.083 43.154 42.059 0.020 0.000 1.232 5 L HN 0.478 nan 8.230 nan 0.000 0.413 6 Y N 3.503 123.902 120.300 0.164 0.000 2.528 6 Y HA 0.760 5.310 4.550 -0.000 0.000 0.335 6 Y C -0.211 175.761 175.900 0.120 0.000 1.093 6 Y CA -0.670 57.513 58.100 0.137 0.000 1.134 6 Y CB 2.141 40.691 38.460 0.149 0.000 1.253 6 Y HN 0.397 nan 8.280 nan 0.000 0.478 7 V N 1.122 121.151 119.914 0.191 0.000 2.841 7 V HA 0.972 5.092 4.120 -0.000 0.000 0.310 7 V C -0.757 175.287 176.094 -0.084 0.000 1.090 7 V CA -0.262 62.015 62.300 -0.038 0.000 0.930 7 V CB 1.803 33.523 31.823 -0.172 0.000 1.014 7 V HN 0.894 nan 8.190 nan 0.000 0.425 8 G N 2.668 111.384 108.800 -0.140 0.000 2.659 8 G HA2 0.892 4.851 3.960 -0.000 0.000 0.296 8 G HA3 0.892 4.851 3.960 -0.000 0.000 0.296 8 G C -0.434 174.233 174.900 -0.389 0.000 1.369 8 G CA -0.231 44.686 45.100 -0.305 0.000 0.937 8 G HN 1.727 nan 8.290 nan 0.000 0.485 9 G N -0.921 107.213 108.800 -1.109 0.000 2.347 9 G HA2 0.473 4.433 3.960 -0.000 0.000 0.303 9 G HA3 0.473 4.433 3.960 -0.000 0.000 0.303 9 G C -1.317 173.091 174.900 -0.820 0.000 1.481 9 G CA -1.000 43.681 45.100 -0.699 0.000 0.914 9 G HN 0.560 nan 8.290 nan 0.000 0.638 10 F N 0.086 119.890 119.950 -0.243 0.000 2.389 10 F HA 0.428 4.955 4.527 -0.000 0.000 0.337 10 F C 1.796 177.522 175.800 -0.124 0.000 1.112 10 F CA 0.334 58.257 58.000 -0.128 0.000 1.192 10 F CB 1.839 40.864 39.000 0.042 0.000 1.185 10 F HN 0.391 nan 8.300 nan 0.000 0.552 11 V N -2.173 117.781 119.914 0.066 0.000 3.643 11 V HA 0.330 4.449 4.120 -0.000 0.000 0.280 11 V C -0.624 175.502 176.094 0.053 0.000 1.351 11 V CA 0.145 62.447 62.300 0.002 0.000 1.073 11 V CB 0.005 31.771 31.823 -0.094 0.000 0.863 11 V HN 0.765 nan 8.190 nan 0.000 0.436 12 D N -0.585 119.890 120.400 0.124 0.000 2.795 12 D HA 0.385 5.025 4.640 -0.000 0.000 0.206 12 D C -1.403 174.955 176.300 0.096 0.000 1.278 12 D CA -0.189 53.864 54.000 0.089 0.000 0.839 12 D CB 2.251 43.086 40.800 0.059 0.000 1.700 12 D HN -0.061 nan 8.370 nan 0.000 0.549 13 V N 4.952 124.857 119.914 -0.015 0.000 2.277 13 V HA 0.504 4.624 4.120 -0.000 0.000 0.269 13 V C 1.789 177.832 176.094 -0.084 0.000 1.036 13 V CA 0.000 62.210 62.300 -0.151 0.000 0.821 13 V CB 0.389 32.057 31.823 -0.258 0.000 1.052 13 V HN 0.704 nan 8.190 nan 0.000 0.462 14 V N 3.872 123.756 119.914 -0.050 0.000 2.216 14 V HA -0.027 4.093 4.120 -0.000 0.000 0.243 14 V C 1.849 177.887 176.094 -0.092 0.000 1.044 14 V CA 2.380 64.652 62.300 -0.046 0.000 0.995 14 V CB -0.863 30.947 31.823 -0.022 0.000 0.633 14 V HN 0.843 nan 8.190 nan 0.000 0.446 39 P HA 0.315 nan 4.420 nan 0.000 0.264 39 P C -0.363 177.060 177.300 0.204 0.000 1.193 39 P CA -0.091 63.057 63.100 0.080 0.000 0.763 39 P CB 0.529 32.221 31.700 -0.014 0.000 0.810 40 L N 5.588 126.960 121.223 0.249 0.000 2.334 40 L HA 0.447 4.787 4.340 -0.000 0.000 0.275 40 L C -1.942 175.143 176.870 0.358 0.000 1.036 40 L CA -2.551 52.457 54.840 0.280 0.000 0.807 40 L CB 1.839 43.989 42.059 0.151 0.000 1.231 40 L HN 0.263 nan 8.230 nan 0.000 0.438 41 P HA 0.166 nan 4.420 nan 0.000 0.275 41 P C -0.851 176.352 177.300 -0.161 0.000 1.228 41 P CA -0.033 62.943 63.100 -0.207 0.000 0.786 41 P CB 1.113 32.630 31.700 -0.306 0.000 0.927 42 I N 2.307 122.677 120.570 -0.333 0.000 2.339 42 I HA 0.274 4.444 4.170 -0.000 0.000 0.290 42 I C 1.188 177.122 176.117 -0.304 0.000 0.994 42 I CA -0.155 61.000 61.300 -0.242 0.000 1.191 42 I CB 1.558 39.407 38.000 -0.252 0.000 1.343 42 I HN 0.410 nan 8.210 nan 0.000 0.458 43 T N 3.829 118.252 114.554 -0.217 0.000 2.807 43 T HA 0.694 5.044 4.350 -0.000 0.000 0.277 43 T C -0.372 174.174 174.700 -0.256 0.000 1.006 43 T CA -0.819 61.130 62.100 -0.252 0.000 1.006 43 T CB 1.766 70.468 68.868 -0.276 0.000 1.274 43 T HN 0.283 nan 8.240 nan 0.000 0.569 44 I N 1.685 122.123 120.570 -0.219 0.000 2.362 44 I HA 0.321 4.491 4.170 -0.000 0.000 0.289 44 I C 0.100 176.123 176.117 -0.157 0.000 0.994 44 I CA -0.645 60.528 61.300 -0.212 0.000 1.158 44 I CB 1.319 39.231 38.000 -0.147 0.000 1.315 44 I HN 0.801 nan 8.210 nan 0.000 0.451 45 E N 6.692 126.773 120.200 -0.198 0.000 2.403 45 E HA -0.288 4.062 4.350 -0.000 0.000 0.241 45 E C 0.086 176.652 176.600 -0.058 0.000 1.201 45 E CA 0.821 57.137 56.400 -0.140 0.000 0.721 45 E CB -1.329 28.364 29.700 -0.012 0.000 1.245 45 E HN 0.818 nan 8.360 nan 0.000 0.392 46 H N -3.806 115.286 119.070 0.037 0.000 3.179 46 H HA -0.224 4.332 4.556 -0.000 0.000 0.250 46 H C 0.756 176.048 175.328 -0.060 0.000 1.142 46 H CA 1.438 57.519 56.048 0.055 0.000 1.165 46 H CB -1.810 28.033 29.762 0.134 0.000 1.253 46 H HN 0.295 nan 8.280 nan 0.000 0.325 47 L N 1.594 122.814 121.223 -0.005 0.000 2.436 47 L HA 0.227 4.567 4.340 -0.000 0.000 0.265 47 L C -1.530 175.287 176.870 -0.089 0.000 1.168 47 L CA -1.546 53.277 54.840 -0.027 0.000 0.815 47 L CB 0.314 42.361 42.059 -0.021 0.000 1.109 47 L HN -0.153 nan 8.230 nan 0.000 0.462 48 P HA 0.131 nan 4.420 nan 0.000 0.277 48 P C -0.634 176.606 177.300 -0.100 0.000 1.240 48 P CA -0.311 62.735 63.100 -0.090 0.000 0.798 48 P CB 0.531 32.197 31.700 -0.057 0.000 0.979 49 E N -1.074 119.065 120.200 -0.102 0.000 2.637 49 E HA -0.183 4.167 4.350 -0.000 0.000 0.265 49 E C -0.301 176.215 176.600 -0.139 0.000 1.073 49 E CA 1.021 57.357 56.400 -0.106 0.000 0.778 49 E CB -2.378 27.256 29.700 -0.110 0.000 1.362 49 E HN 0.660 nan 8.360 nan 0.000 0.413 50 T N -2.603 111.891 114.554 -0.100 0.000 3.331 50 T HA 0.226 4.576 4.350 -0.000 0.000 0.282 50 T C 0.023 174.746 174.700 0.039 0.000 1.010 50 T CA -0.583 61.521 62.100 0.007 0.000 0.928 50 T CB 0.138 68.991 68.868 -0.026 0.000 1.154 50 T HN 0.101 nan 8.240 nan 0.000 0.516 51 E N 1.487 121.665 120.200 -0.036 0.000 2.299 51 E HA 0.245 4.595 4.350 -0.000 0.000 0.272 51 E C 1.123 177.576 176.600 -0.246 0.000 1.043 51 E CA -0.325 55.932 56.400 -0.239 0.000 0.895 51 E CB 1.450 30.944 29.700 -0.343 0.000 1.011 51 E HN 0.388 nan 8.360 nan 0.000 0.432 52 V N 0.325 119.956 119.914 -0.471 0.000 3.643 52 V HA 0.474 4.594 4.120 -0.000 0.000 0.280 52 V C 0.671 176.501 176.094 -0.440 0.000 1.351 52 V CA 0.679 62.612 62.300 -0.612 0.000 1.073 52 V CB 0.323 31.400 31.823 -1.243 0.000 0.863 52 V HN 0.689 nan 8.190 nan 0.000 0.436 53 G N -0.820 107.662 108.800 -0.530 0.000 2.393 53 G HA2 0.425 4.385 3.960 -0.000 0.000 0.264 53 G HA3 0.425 4.385 3.960 -0.000 0.000 0.264 53 G C -2.412 172.024 174.900 -0.774 0.000 1.221 53 G CA -0.444 44.370 45.100 -0.477 0.000 0.912 53 G HN 0.310 nan 8.290 nan 0.000 0.483 54 W N 0.150 121.428 121.300 -0.037 0.000 3.127 54 W HA 0.579 5.239 4.660 -0.000 0.000 0.330 54 W C 0.329 176.835 176.519 -0.021 0.000 1.187 54 W CA -0.380 56.953 57.345 -0.021 0.000 1.198 54 W CB 1.578 31.036 29.460 -0.003 0.000 1.408 54 W HN 0.707 nan 8.180 nan 0.000 0.529 55 T N -0.345 114.331 114.554 0.204 0.000 2.901 55 T HA 0.298 4.648 4.350 -0.000 0.000 0.301 55 T C 0.269 175.031 174.700 0.104 0.000 1.012 55 T CA -0.279 61.868 62.100 0.078 0.000 1.135 55 T CB 0.730 69.596 68.868 -0.002 0.000 0.936 55 T HN 0.516 nan 8.240 nan 0.000 0.539 56 L N 2.064 123.338 121.223 0.085 0.000 2.628 56 L HA 0.461 4.801 4.340 -0.000 0.000 0.229 56 L C 1.221 178.113 176.870 0.036 0.000 1.137 56 L CA -0.166 54.749 54.840 0.124 0.000 0.909 56 L CB -0.390 41.792 42.059 0.205 0.000 1.137 56 L HN 1.155 nan 8.230 nan 0.000 0.470 57 G N 0.458 109.165 108.800 -0.155 0.000 2.318 57 G HA2 0.183 4.143 3.960 -0.000 0.000 0.302 57 G HA3 0.183 4.143 3.960 -0.000 0.000 0.302 57 G C -1.626 172.831 174.900 -0.738 0.000 1.633 57 G CA -0.908 43.843 45.100 -0.581 0.000 0.965 57 G HN -0.083 nan 8.290 nan 0.000 0.698 58 L N 1.036 121.742 121.223 -0.862 0.000 2.349 58 L HA 0.692 5.032 4.340 -0.000 0.000 0.278 58 L C -0.760 175.699 176.870 -0.685 0.000 0.996 58 L CA -0.730 53.744 54.840 -0.611 0.000 0.825 58 L CB 1.447 43.206 42.059 -0.499 0.000 1.243 58 L HN 0.456 nan 8.230 nan 0.000 0.412 59 F N 1.094 120.983 119.950 -0.101 0.000 2.480 59 F HA 0.403 4.930 4.527 -0.000 0.000 0.329 59 F C 0.358 176.165 175.800 0.012 0.000 1.091 59 F CA -0.651 57.334 58.000 -0.025 0.000 0.972 59 F CB 1.619 40.631 39.000 0.020 0.000 1.150 59 F HN 0.376 nan 8.300 nan 0.000 0.467 60 Q N 3.293 123.218 119.800 0.207 0.000 2.361 60 Q HA 0.510 4.850 4.340 -0.000 0.000 0.250 60 Q C -0.866 175.228 176.000 0.157 0.000 1.023 60 Q CA -0.537 55.354 55.803 0.145 0.000 0.915 60 Q CB 0.906 29.703 28.738 0.098 0.000 1.238 60 Q HN 0.662 nan 8.270 nan 0.000 0.451 61 V N 0.309 120.329 119.914 0.177 0.000 3.103 61 V HA 0.473 4.593 4.120 -0.000 0.000 0.318 61 V C 0.960 177.158 176.094 0.172 0.000 1.114 61 V CA -0.565 61.827 62.300 0.154 0.000 1.020 61 V CB 1.592 33.498 31.823 0.138 0.000 1.085 61 V HN 0.752 nan 8.190 nan 0.000 0.446 62 S N 0.371 116.169 115.700 0.163 0.000 2.368 62 S HA -0.233 4.237 4.470 -0.000 0.000 0.226 62 S C 1.546 176.232 174.600 0.144 0.000 1.044 62 S CA 2.718 61.011 58.200 0.154 0.000 1.062 62 S CB -0.690 62.634 63.200 0.207 0.000 0.931 62 S HN 0.993 nan 8.310 nan 0.000 0.440 63 H N 0.712 119.836 119.070 0.089 0.000 2.547 63 H HA 0.422 4.978 4.556 -0.000 0.000 0.266 63 H C 1.149 176.467 175.328 -0.018 0.000 0.988 63 H CA 0.494 56.542 56.048 0.001 0.000 1.147 63 H CB -0.118 29.586 29.762 -0.095 0.000 1.365 63 H HN 0.478 nan 8.280 nan 0.000 0.589 64 G N -0.654 108.300 108.800 0.256 0.000 2.403 64 G HA2 0.032 3.992 3.960 -0.000 0.000 0.223 64 G HA3 0.032 3.992 3.960 -0.000 0.000 0.223 64 G C -1.413 173.687 174.900 0.334 0.000 1.287 64 G CA -0.766 44.482 45.100 0.246 0.000 0.982 64 G HN 0.059 nan 8.290 nan 0.000 0.471 65 I N 1.280 122.052 120.570 0.338 0.000 2.359 65 I HA 0.438 4.608 4.170 -0.000 0.000 0.284 65 I C -0.747 175.474 176.117 0.174 0.000 1.018 65 I CA -0.397 61.017 61.300 0.189 0.000 1.173 65 I CB 1.342 39.363 38.000 0.035 0.000 1.326 65 I HN 0.396 nan 8.210 nan 0.000 0.462 66 F N 7.032 126.916 119.950 -0.110 0.000 2.394 66 F HA 0.516 5.043 4.527 -0.000 0.000 0.340 66 F C 0.049 175.716 175.800 -0.222 0.000 1.105 66 F CA -0.233 57.507 58.000 -0.433 0.000 1.124 66 F CB 0.995 39.600 39.000 -0.659 0.000 1.145 66 F HN 0.481 nan 8.300 nan 0.000 0.505 67 C N 4.882 123.581 119.300 -1.002 0.000 2.493 67 C HA 0.842 5.302 4.460 -0.000 0.000 0.326 67 C C -0.691 173.854 174.990 -0.741 0.000 1.200 67 C CA 0.019 58.649 59.018 -0.646 0.000 1.739 67 C CB 0.958 28.411 27.740 -0.478 0.000 2.300 67 C HN 0.935 nan 8.230 nan 0.000 0.500 68 T N 3.338 117.728 114.554 -0.274 0.000 2.916 68 T HA 0.796 5.146 4.350 -0.000 0.000 0.298 68 T C -0.177 174.518 174.700 -0.010 0.000 1.031 68 T CA -0.187 61.856 62.100 -0.094 0.000 0.993 68 T CB 1.622 70.584 68.868 0.158 0.000 1.045 68 T HN 1.223 nan 8.240 nan 0.000 0.454 69 G N 0.653 109.481 108.800 0.045 0.000 2.695 69 G HA2 0.741 4.701 3.960 -0.000 0.000 0.290 69 G HA3 0.741 4.701 3.960 -0.000 0.000 0.290 69 G C -1.781 173.215 174.900 0.160 0.000 1.410 69 G CA -0.715 44.436 45.100 0.085 0.000 0.844 69 G HN 0.911 nan 8.290 nan 0.000 0.478 70 A N 0.578 123.472 122.820 0.122 0.000 2.318 70 A HA 0.681 5.001 4.320 -0.000 0.000 0.317 70 A C -0.480 177.094 177.584 -0.016 0.000 1.159 70 A CA -0.586 51.462 52.037 0.019 0.000 0.799 70 A CB 0.832 19.846 19.000 0.024 0.000 1.194 70 A HN 0.535 nan 8.150 nan 0.000 0.479 71 I N 3.951 124.491 120.570 -0.050 0.000 2.301 71 I HA 0.207 4.377 4.170 -0.000 0.000 0.292 71 I C 1.239 177.342 176.117 -0.023 0.000 1.046 71 I CA 0.364 61.643 61.300 -0.034 0.000 1.282 71 I CB 0.149 38.179 38.000 0.050 0.000 1.409 71 I HN 0.822 nan 8.210 nan 0.000 0.484 72 T N 0.295 114.836 114.554 -0.021 0.000 2.975 72 T HA 0.062 4.412 4.350 -0.000 0.000 0.261 72 T C 0.889 175.598 174.700 0.015 0.000 0.984 72 T CA -0.196 61.913 62.100 0.014 0.000 0.911 72 T CB 0.138 69.049 68.868 0.072 0.000 1.127 72 T HN 0.390 nan 8.240 nan 0.000 0.514 73 S N 3.442 119.127 115.700 -0.025 0.000 2.629 73 S HA 0.146 4.615 4.470 -0.000 0.000 0.302 73 S C -1.453 173.145 174.600 -0.003 0.000 1.244 73 S CA -0.959 57.225 58.200 -0.028 0.000 1.098 73 S CB 0.700 63.810 63.200 -0.151 0.000 0.858 73 S HN 0.137 nan 8.310 nan 0.000 0.502 74 P HA -0.025 nan 4.420 nan 0.000 0.217 74 P C 1.361 178.664 177.300 0.006 0.000 1.150 74 P CA 1.350 64.457 63.100 0.013 0.000 0.832 74 P CB 0.019 31.738 31.700 0.031 0.000 0.787 75 A N -0.909 121.942 122.820 0.051 0.000 1.877 75 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 75 A C 2.152 179.739 177.584 0.005 0.000 1.186 75 A CA 1.432 53.540 52.037 0.118 0.000 0.620 75 A CB -1.871 17.328 19.000 0.331 0.000 0.822 75 A HN 0.184 nan 8.150 nan 0.000 0.443 76 F N 0.518 120.182 119.950 -0.478 0.000 2.134 76 F HA -0.141 4.386 4.527 -0.000 0.000 0.299 76 F C 1.854 177.488 175.800 -0.277 0.000 1.097 76 F CA 1.736 59.275 58.000 -0.767 0.000 1.264 76 F CB -0.162 38.083 39.000 -1.257 0.000 1.001 76 F HN 0.140 nan 8.300 nan 0.000 0.479 77 L N 0.541 121.568 121.223 -0.328 0.000 2.093 77 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 77 L C 2.969 179.690 176.870 -0.248 0.000 1.085 77 L CA 1.610 56.268 54.840 -0.304 0.000 0.755 77 L CB -1.506 40.486 42.059 -0.110 0.000 0.904 77 L HN 0.350 nan 8.230 nan 0.000 0.435 78 E N 0.449 120.554 120.200 -0.158 0.000 2.072 78 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 78 E C 2.120 178.646 176.600 -0.123 0.000 0.985 78 E CA 1.382 57.721 56.400 -0.102 0.000 0.801 78 E CB -0.733 28.942 29.700 -0.041 0.000 0.750 78 E HN 0.431 nan 8.360 nan 0.000 0.452 79 L N -0.104 121.038 121.223 -0.136 0.000 1.994 79 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 79 L C 2.903 179.651 176.870 -0.203 0.000 1.071 79 L CA 2.163 56.937 54.840 -0.110 0.000 0.745 79 L CB -0.899 41.173 42.059 0.023 0.000 0.892 79 L HN 0.436 nan 8.230 nan 0.000 0.431 80 A N -0.833 121.774 122.820 -0.354 0.000 1.908 80 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 80 A C 2.516 179.981 177.584 -0.200 0.000 1.181 80 A CA 2.146 54.008 52.037 -0.292 0.000 0.627 80 A CB -0.910 17.793 19.000 -0.496 0.000 0.818 80 A HN 0.582 nan 8.150 nan 0.000 0.445 81 S N -1.010 114.576 115.700 -0.190 0.000 2.368 81 S HA -0.200 4.270 4.470 -0.000 0.000 0.225 81 S C 2.204 176.739 174.600 -0.109 0.000 1.030 81 S CA 1.697 59.820 58.200 -0.129 0.000 0.999 81 S CB -0.311 62.824 63.200 -0.108 0.000 0.844 81 S HN 0.543 nan 8.310 nan 0.000 0.459 82 R N 0.516 120.950 120.500 -0.111 0.000 2.081 82 R HA 0.126 4.466 4.340 -0.000 0.000 0.235 82 R C 2.269 178.503 176.300 -0.109 0.000 1.131 82 R CA 1.457 57.501 56.100 -0.093 0.000 0.960 82 R CB -0.489 29.762 30.300 -0.083 0.000 0.856 82 R HN 0.457 nan 8.270 nan 0.000 0.436 83 L N -0.702 120.433 121.223 -0.148 0.000 2.056 83 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 83 L C 2.441 179.237 176.870 -0.124 0.000 1.078 83 L CA 1.253 55.989 54.840 -0.174 0.000 0.749 83 L CB -0.545 41.342 42.059 -0.287 0.000 0.901 83 L HN 0.290 nan 8.230 nan 0.000 0.433 84 A N -0.316 122.440 122.820 -0.106 0.000 1.972 84 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 84 A C 1.898 179.443 177.584 -0.066 0.000 1.169 84 A CA 1.769 53.760 52.037 -0.077 0.000 0.635 84 A CB -0.445 18.509 19.000 -0.078 0.000 0.810 84 A HN 0.340 nan 8.150 nan 0.000 0.446 85 D N -0.272 120.088 120.400 -0.068 0.000 2.123 85 D HA -0.122 4.518 4.640 -0.000 0.000 0.196 85 D C 2.083 178.355 176.300 -0.046 0.000 0.992 85 D CA 2.173 56.140 54.000 -0.055 0.000 0.833 85 D CB -0.402 40.367 40.800 -0.053 0.000 0.954 85 D HN 0.627 nan 8.370 nan 0.000 0.455 86 T N -2.741 111.783 114.554 -0.050 0.000 3.086 86 T HA 0.121 4.470 4.350 -0.000 0.000 0.250 86 T C 0.956 175.642 174.700 -0.023 0.000 1.074 86 T CA -0.291 61.788 62.100 -0.036 0.000 0.988 86 T CB 0.334 69.178 68.868 -0.041 0.000 0.988 86 T HN -0.061 nan 8.240 nan 0.000 0.530 87 S N 0.503 116.186 115.700 -0.029 0.000 2.603 87 S HA 0.169 4.639 4.470 -0.000 0.000 0.268 87 S C 1.170 175.792 174.600 0.038 0.000 1.317 87 S CA -0.251 57.951 58.200 0.002 0.000 1.012 87 S CB 0.756 63.948 63.200 -0.013 0.000 0.926 87 S HN 0.538 nan 8.310 nan 0.000 0.539 88 H N 2.740 121.803 119.070 -0.012 0.000 2.489 88 H HA -0.080 4.476 4.556 -0.000 0.000 0.295 88 H C 1.639 176.971 175.328 0.008 0.000 1.082 88 H CA 2.322 58.370 56.048 -0.000 0.000 1.295 88 H CB -0.448 29.319 29.762 0.007 0.000 1.380 88 H HN 0.427 nan 8.280 nan 0.000 0.548 89 V N -1.922 117.956 119.914 -0.060 0.000 2.594 89 V HA -0.103 4.017 4.120 -0.000 0.000 0.253 89 V C 2.377 178.400 176.094 -0.119 0.000 1.069 89 V CA 1.533 63.778 62.300 -0.091 0.000 1.082 89 V CB -1.402 30.419 31.823 -0.002 0.000 0.680 89 V HN 0.520 nan 8.190 nan 0.000 0.469 90 A N 0.739 123.499 122.820 -0.100 0.000 2.168 90 A HA 0.063 4.383 4.320 -0.000 0.000 0.215 90 A C 2.316 179.839 177.584 -0.101 0.000 1.152 90 A CA 1.223 53.211 52.037 -0.083 0.000 0.716 90 A CB -0.346 18.618 19.000 -0.060 0.000 0.794 90 A HN 0.682 nan 8.150 nan 0.000 0.465 91 R N -0.769 119.629 120.500 -0.170 0.000 2.373 91 R HA 0.368 4.708 4.340 -0.000 0.000 0.221 91 R C 0.681 176.846 176.300 -0.225 0.000 0.893 91 R CA 0.420 56.423 56.100 -0.163 0.000 1.049 91 R CB 0.025 30.253 30.300 -0.120 0.000 1.119 91 R HN 0.317 nan 8.270 nan 0.000 0.535 92 A N 3.532 126.142 122.820 -0.349 0.000 2.520 92 A HA 0.235 4.555 4.320 -0.000 0.000 0.245 92 A C -2.124 175.405 177.584 -0.090 0.000 1.072 92 A CA -0.941 50.937 52.037 -0.266 0.000 0.761 92 A CB -0.190 18.673 19.000 -0.229 0.000 1.004 92 A HN -0.054 nan 8.150 nan 0.000 0.499 93 P HA 0.188 nan 4.420 nan 0.000 0.269 93 P C -0.246 177.059 177.300 0.009 0.000 1.209 93 P CA -0.308 62.788 63.100 -0.007 0.000 0.776 93 P CB 0.506 32.211 31.700 0.008 0.000 0.876 94 V N 2.078 122.000 119.914 0.014 0.000 2.673 94 V HA 0.171 4.291 4.120 -0.000 0.000 0.303 94 V C 1.382 177.489 176.094 0.022 0.000 1.046 94 V CA 1.447 63.763 62.300 0.026 0.000 1.126 94 V CB -0.005 31.831 31.823 0.022 0.000 0.934 94 V HN 0.759 nan 8.190 nan 0.000 0.487 95 K N 3.787 124.202 120.400 0.024 0.000 2.629 95 K HA 0.202 4.521 4.320 -0.000 0.000 0.239 95 K C 1.129 177.727 176.600 -0.003 0.000 1.102 95 K CA 0.733 57.027 56.287 0.011 0.000 1.019 95 K CB -0.375 32.132 32.500 0.011 0.000 1.481 95 K HN 0.669 nan 8.250 nan 0.000 0.455 96 N N -0.425 118.263 118.700 -0.021 0.000 2.317 96 N HA 0.248 4.988 4.740 -0.000 0.000 0.199 96 N C 0.021 175.503 175.510 -0.047 0.000 1.145 96 N CA 0.059 53.090 53.050 -0.032 0.000 0.882 96 N CB 0.854 39.316 38.487 -0.042 0.000 1.113 96 N HN 0.324 nan 8.380 nan 0.000 0.486 97 L N 1.937 123.119 121.223 -0.069 0.000 2.313 97 L HA 0.516 4.856 4.340 -0.000 0.000 0.268 97 L C -2.140 174.761 176.870 0.052 0.000 1.010 97 L CA -1.869 52.924 54.840 -0.077 0.000 0.814 97 L CB 1.709 43.559 42.059 -0.347 0.000 1.304 97 L HN -0.128 nan 8.230 nan 0.000 0.441 98 P HA 0.119 nan 4.420 nan 0.000 0.278 98 P C -1.250 176.156 177.300 0.177 0.000 1.238 98 P CA -0.599 62.562 63.100 0.101 0.000 0.794 98 P CB 0.624 32.360 31.700 0.060 0.000 0.955 99 K N 2.444 122.903 120.400 0.098 0.000 2.511 99 K HA 0.013 4.333 4.320 -0.000 0.000 0.280 99 K C 0.400 176.998 176.600 -0.003 0.000 1.008 99 K CA 0.718 57.043 56.287 0.062 0.000 1.050 99 K CB 0.247 32.756 32.500 0.016 0.000 0.889 99 K HN 0.478 nan 8.250 nan 0.000 0.484 100 E N 3.936 124.064 120.200 -0.120 0.000 3.352 100 E HA 0.147 4.497 4.350 -0.000 0.000 0.254 100 E C -2.118 174.347 176.600 -0.225 0.000 1.229 100 E CA -1.719 54.538 56.400 -0.238 0.000 0.949 100 E CB 1.195 30.551 29.700 -0.572 0.000 1.373 100 E HN 0.241 nan 8.360 nan 0.000 0.392 101 P HA -0.230 nan 4.420 nan 0.000 0.217 101 P C 1.591 178.830 177.300 -0.102 0.000 1.158 101 P CA 0.849 63.895 63.100 -0.090 0.000 0.887 101 P CB 0.375 32.034 31.700 -0.068 0.000 0.792 102 L N -1.536 119.623 121.223 -0.107 0.000 1.994 102 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 102 L C 2.108 178.873 176.870 -0.175 0.000 1.071 102 L CA 1.924 56.691 54.840 -0.121 0.000 0.745 102 L CB -1.457 40.553 42.059 -0.080 0.000 0.892 102 L HN -0.141 nan 8.230 nan 0.000 0.431 103 L N -0.314 120.778 121.223 -0.219 0.000 2.046 103 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 103 L C 2.537 179.362 176.870 -0.075 0.000 1.077 103 L CA 1.675 56.381 54.840 -0.223 0.000 0.747 103 L CB -1.035 40.793 42.059 -0.385 0.000 0.896 103 L HN 0.394 nan 8.230 nan 0.000 0.432 104 E N -1.096 119.050 120.200 -0.091 0.000 2.152 104 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 104 E C 2.127 178.780 176.600 0.089 0.000 0.983 104 E CA 0.832 57.275 56.400 0.071 0.000 0.818 104 E CB -0.129 29.589 29.700 0.029 0.000 0.758 104 E HN 0.308 nan 8.360 nan 0.000 0.467 105 I N 1.046 121.622 120.570 0.011 0.000 2.439 105 I HA -0.160 4.010 4.170 -0.000 0.000 0.251 105 I C 1.892 178.066 176.117 0.095 0.000 1.139 105 I CA 0.968 62.300 61.300 0.054 0.000 1.438 105 I CB 0.029 38.033 38.000 0.007 0.000 1.085 105 I HN 0.034 nan 8.210 nan 0.000 0.427 106 L N -0.593 120.571 121.223 -0.098 0.000 2.093 106 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 106 L C 2.345 179.085 176.870 -0.217 0.000 1.085 106 L CA 0.983 55.613 54.840 -0.351 0.000 0.755 106 L CB -0.907 40.484 42.059 -1.114 0.000 0.904 106 L HN 0.310 nan 8.230 nan 0.000 0.435 107 H N -0.927 118.166 119.070 0.038 0.000 2.524 107 H HA -0.024 4.532 4.556 -0.000 0.000 0.282 107 H C 2.057 177.496 175.328 0.186 0.000 1.016 107 H CA 1.392 57.567 56.048 0.213 0.000 1.270 107 H CB 0.165 30.078 29.762 0.251 0.000 1.394 107 H HN 0.307 nan 8.280 nan 0.000 0.568 108 T N -0.605 114.111 114.554 0.270 0.000 3.010 108 T HA -0.091 4.259 4.350 -0.000 0.000 0.252 108 T C 1.713 176.584 174.700 0.286 0.000 1.047 108 T CA 0.322 62.566 62.100 0.240 0.000 1.140 108 T CB 0.214 69.197 68.868 0.192 0.000 0.885 108 T HN 0.359 nan 8.240 nan 0.000 0.464 109 W N 1.961 123.297 121.300 0.060 0.000 2.488 109 W HA 0.362 5.022 4.660 -0.000 0.000 0.304 109 W C 0.028 176.595 176.519 0.080 0.000 1.175 109 W CA 0.252 57.631 57.345 0.057 0.000 1.365 109 W CB -0.234 29.242 29.460 0.027 0.000 1.131 109 W HN 0.041 nan 8.180 nan 0.000 0.520 110 L N 2.572 123.796 121.223 0.000 0.000 2.637 110 L HA 0.251 4.591 4.340 -0.000 0.000 0.241 110 L C -1.624 175.314 176.870 0.114 0.000 1.398 110 L CA -1.137 53.640 54.840 -0.105 0.000 0.895 110 L CB 1.359 43.185 42.059 -0.389 0.000 1.183 110 L HN -0.222 nan 8.230 nan 0.000 0.497 111 P HA 0.036 nan 4.420 nan 0.000 0.245 111 P C 0.663 178.062 177.300 0.165 0.000 1.212 111 P CA 0.427 63.684 63.100 0.261 0.000 0.774 111 P CB 0.707 32.572 31.700 0.274 0.000 0.999 112 G N -0.020 108.835 108.800 0.092 0.000 2.511 112 G HA2 0.647 4.607 3.960 -0.000 0.000 0.318 112 G HA3 0.647 4.607 3.960 -0.000 0.000 0.318 112 G C -1.349 173.547 174.900 -0.007 0.000 1.210 112 G CA -0.579 44.551 45.100 0.051 0.000 0.969 112 G HN 0.023 nan 8.290 nan 0.000 0.484 113 L N 0.149 121.362 121.223 -0.015 0.000 2.341 113 L HA 0.773 5.113 4.340 -0.000 0.000 0.267 113 L C -0.088 176.762 176.870 -0.033 0.000 1.009 113 L CA -0.926 53.878 54.840 -0.060 0.000 0.819 113 L CB 2.483 44.487 42.059 -0.092 0.000 1.323 113 L HN 0.567 nan 8.230 nan 0.000 0.425 114 S N 2.048 117.716 115.700 -0.053 0.000 2.649 114 S HA 0.488 4.958 4.470 -0.000 0.000 0.274 114 S C -1.556 173.046 174.600 0.002 0.000 1.176 114 S CA -0.528 57.678 58.200 0.010 0.000 0.988 114 S CB 1.358 64.614 63.200 0.094 0.000 1.071 114 S HN 0.448 nan 8.310 nan 0.000 0.478 115 L N 5.669 126.886 121.223 -0.010 0.000 2.276 115 L HA 0.642 4.982 4.340 -0.000 0.000 0.286 115 L C 0.709 177.557 176.870 -0.036 0.000 1.061 115 L CA 0.275 55.080 54.840 -0.059 0.000 0.807 115 L CB 1.185 43.190 42.059 -0.089 0.000 1.177 115 L HN 0.828 nan 8.230 nan 0.000 0.429 133 Q N 1.568 121.456 119.800 0.148 0.000 2.063 133 Q HA 0.085 4.425 4.340 -0.000 0.000 0.194 133 Q C 0.421 176.551 176.000 0.216 0.000 0.974 133 Q CA 1.484 57.385 55.803 0.163 0.000 0.827 133 Q CB 0.221 29.074 28.738 0.191 0.000 0.902 133 Q HN 0.837 nan 8.270 nan 0.000 0.462 134 H N -3.274 115.858 119.070 0.104 0.000 2.960 134 H HA 0.571 5.127 4.556 -0.000 0.000 0.323 134 H C -1.250 174.098 175.328 0.035 0.000 1.326 134 H CA -0.939 55.142 56.048 0.056 0.000 1.124 134 H CB 0.905 30.680 29.762 0.022 0.000 1.853 134 H HN -0.144 nan 8.280 nan 0.000 0.536 135 V N 1.407 121.344 119.914 0.038 0.000 2.444 135 V HA 0.332 4.452 4.120 -0.000 0.000 0.294 135 V C -0.128 175.964 176.094 -0.004 0.000 1.022 135 V CA -0.556 61.711 62.300 -0.055 0.000 0.850 135 V CB 1.444 33.208 31.823 -0.100 0.000 0.992 135 V HN 0.805 nan 8.190 nan 0.000 0.426 136 S N 5.241 120.900 115.700 -0.068 0.000 2.509 136 S HA 0.686 5.155 4.470 -0.000 0.000 0.297 136 S C -0.381 174.094 174.600 -0.208 0.000 1.118 136 S CA -0.552 57.539 58.200 -0.181 0.000 1.074 136 S CB 1.246 64.163 63.200 -0.471 0.000 1.038 136 S HN 0.525 nan 8.310 nan 0.000 0.498 137 L N 2.794 123.887 121.223 -0.217 0.000 2.290 137 L HA 0.485 4.825 4.340 -0.000 0.000 0.284 137 L C -0.457 176.294 176.870 -0.198 0.000 1.078 137 L CA -0.483 54.249 54.840 -0.179 0.000 0.815 137 L CB 0.281 42.218 42.059 -0.202 0.000 1.162 137 L HN 0.628 nan 8.230 nan 0.000 0.435 138 C N 0.884 120.108 119.300 -0.126 0.000 3.044 138 C HA 0.588 5.048 4.460 -0.000 0.000 0.315 138 C C 1.488 176.464 174.990 -0.024 0.000 1.320 138 C CA -0.599 58.367 59.018 -0.088 0.000 1.582 138 C CB 1.505 29.215 27.740 -0.050 0.000 2.039 138 C HN 0.931 nan 8.230 nan 0.000 0.466 139 A N -0.105 122.729 122.820 0.023 0.000 2.015 139 A HA 0.293 4.613 4.320 -0.000 0.000 0.219 139 A C 0.293 177.927 177.584 0.083 0.000 1.163 139 A CA 1.661 53.747 52.037 0.081 0.000 0.646 139 A CB -0.180 18.890 19.000 0.117 0.000 0.806 139 A HN 0.863 nan 8.150 nan 0.000 0.448 140 L N -2.542 118.721 121.223 0.067 0.000 2.611 140 L HA 0.598 4.938 4.340 -0.000 0.000 0.260 140 L C 0.016 176.923 176.870 0.060 0.000 0.924 140 L CA 0.061 54.943 54.840 0.069 0.000 0.901 140 L CB 0.970 43.073 42.059 0.072 0.000 1.369 140 L HN 0.168 nan 8.230 nan 0.000 0.415 141 G N 2.111 110.947 108.800 0.059 0.000 2.544 141 G HA2 0.435 4.394 3.960 -0.000 0.000 0.242 141 G HA3 0.435 4.394 3.960 -0.000 0.000 0.242 141 G C 0.726 175.664 174.900 0.063 0.000 1.247 141 G CA 0.202 45.335 45.100 0.056 0.000 0.840 141 G HN 1.095 nan 8.290 nan 0.000 0.578 142 R N 1.336 121.878 120.500 0.071 0.000 2.075 142 R HA 0.064 4.404 4.340 -0.000 0.000 0.232 142 R C 1.498 177.827 176.300 0.049 0.000 1.126 142 R CA 1.267 57.406 56.100 0.066 0.000 0.963 142 R CB -0.563 29.781 30.300 0.074 0.000 0.858 142 R HN 0.684 nan 8.270 nan 0.000 0.435 143 R N 0.521 121.050 120.500 0.047 0.000 2.598 143 R HA 0.414 4.754 4.340 -0.000 0.000 0.279 143 R C -0.471 175.853 176.300 0.040 0.000 0.984 143 R CA -1.041 55.082 56.100 0.038 0.000 0.999 143 R CB 1.224 31.545 30.300 0.034 0.000 1.114 143 R HN 0.220 nan 8.270 nan 0.000 0.493 144 R N 0.278 120.796 120.500 0.030 0.000 2.594 144 R HA 0.140 4.480 4.340 -0.000 0.000 0.272 144 R C 0.919 177.236 176.300 0.028 0.000 1.074 144 R CA 0.661 56.778 56.100 0.029 0.000 1.105 144 R CB 0.633 30.944 30.300 0.018 0.000 1.008 144 R HN 1.034 nan 8.270 nan 0.000 0.472 145 G N 0.769 109.596 108.800 0.044 0.000 2.157 145 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.248 145 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.248 145 G C 0.531 175.510 174.900 0.132 0.000 0.979 145 G CA 0.652 45.786 45.100 0.057 0.000 0.650 145 G HN 0.650 nan 8.290 nan 0.000 0.529 146 T N -1.506 113.119 114.554 0.119 0.000 3.330 146 T HA 0.517 4.867 4.350 -0.000 0.000 0.249 146 T C 0.780 175.558 174.700 0.130 0.000 0.980 146 T CA 0.304 62.485 62.100 0.135 0.000 0.920 146 T CB 0.913 69.829 68.868 0.080 0.000 1.065 146 T HN 1.206 nan 8.240 nan 0.000 0.588 147 V N 1.847 121.865 119.914 0.173 0.000 2.614 147 V HA 0.700 4.820 4.120 -0.000 0.000 0.291 147 V C 0.447 176.660 176.094 0.197 0.000 1.049 147 V CA -0.644 61.754 62.300 0.164 0.000 1.038 147 V CB 0.168 32.082 31.823 0.153 0.000 0.980 147 V HN 0.761 nan 8.190 nan 0.000 0.481 148 A N 5.868 128.757 122.820 0.116 0.000 2.264 148 A HA 0.764 5.084 4.320 -0.000 0.000 0.304 148 A C -0.598 177.059 177.584 0.123 0.000 1.100 148 A CA -0.512 51.526 52.037 0.001 0.000 0.839 148 A CB 1.405 20.194 19.000 -0.351 0.000 1.121 148 A HN 1.039 nan 8.150 nan 0.000 0.496 149 V N 1.468 121.422 119.914 0.066 0.000 2.443 149 V HA 0.339 4.459 4.120 -0.000 0.000 0.293 149 V C -1.454 174.682 176.094 0.071 0.000 1.021 149 V CA -0.254 62.172 62.300 0.211 0.000 0.848 149 V CB 0.844 32.742 31.823 0.124 0.000 0.998 149 V HN 0.756 nan 8.190 nan 0.000 0.424 150 Y N 2.619 123.132 120.300 0.356 0.000 2.361 150 Y HA 0.849 5.399 4.550 -0.000 0.000 0.332 150 Y C 0.820 176.952 175.900 0.386 0.000 1.101 150 Y CA -0.016 58.200 58.100 0.193 0.000 1.137 150 Y CB 2.228 40.626 38.460 -0.103 0.000 1.207 150 Y HN 0.767 nan 8.280 nan 0.000 0.463 151 G N 0.363 109.417 108.800 0.423 0.000 2.523 151 G HA2 0.178 4.137 3.960 -0.000 0.000 0.291 151 G HA3 0.178 4.137 3.960 -0.000 0.000 0.291 151 G C -0.763 174.250 174.900 0.188 0.000 1.450 151 G CA -0.655 44.663 45.100 0.364 0.000 0.790 151 G HN 0.625 nan 8.290 nan 0.000 0.496 152 H N -0.519 118.734 119.070 0.305 0.000 2.595 152 H HA 0.157 4.713 4.556 -0.000 0.000 0.265 152 H C -0.233 175.323 175.328 0.380 0.000 0.953 152 H CA 0.468 56.678 56.048 0.271 0.000 1.197 152 H CB 1.101 30.937 29.762 0.123 0.000 1.438 152 H HN 0.388 nan 8.280 nan 0.000 0.531 153 D N 0.689 121.355 120.400 0.443 0.000 2.427 153 D HA 0.269 4.909 4.640 -0.000 0.000 0.226 153 D C 1.077 177.546 176.300 0.282 0.000 1.076 153 D CA -0.205 53.995 54.000 0.334 0.000 0.849 153 D CB 1.420 42.394 40.800 0.290 0.000 1.052 153 D HN 0.099 nan 8.370 nan 0.000 0.515 154 A N 4.101 126.899 122.820 -0.036 0.000 1.917 154 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 154 A C 1.872 179.440 177.584 -0.026 0.000 1.182 154 A CA 1.555 53.447 52.037 -0.242 0.000 0.633 154 A CB -0.356 18.201 19.000 -0.739 0.000 0.819 154 A HN 0.731 nan 8.150 nan 0.000 0.448 155 E N -1.734 118.475 120.200 0.015 0.000 2.072 155 E HA -0.240 4.110 4.350 -0.000 0.000 0.191 155 E C 1.814 178.481 176.600 0.112 0.000 0.985 155 E CA 1.331 57.755 56.400 0.040 0.000 0.801 155 E CB -0.269 29.459 29.700 0.047 0.000 0.750 155 E HN 0.802 nan 8.360 nan 0.000 0.452 156 W N 0.737 122.056 121.300 0.032 0.000 2.358 156 W HA -0.189 4.471 4.660 -0.000 0.000 0.303 156 W C 1.927 178.496 176.519 0.084 0.000 1.208 156 W CA 1.369 58.746 57.345 0.054 0.000 1.274 156 W CB -0.472 29.036 29.460 0.080 0.000 1.138 156 W HN -0.115 nan 8.180 nan 0.000 0.515 157 V N 0.418 120.420 119.914 0.146 0.000 2.233 157 V HA -0.360 3.760 4.120 -0.000 0.000 0.247 157 V C 2.161 178.298 176.094 0.072 0.000 1.050 157 V CA 2.259 64.582 62.300 0.039 0.000 1.010 157 V CB -1.368 30.603 31.823 0.247 0.000 0.637 157 V HN 0.113 nan 8.190 nan 0.000 0.444 158 V N 0.960 120.931 119.914 0.095 0.000 2.407 158 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 158 V C 2.610 178.697 176.094 -0.013 0.000 1.055 158 V CA 2.104 64.437 62.300 0.055 0.000 1.049 158 V CB -0.959 30.803 31.823 -0.101 0.000 0.662 158 V HN 0.771 nan 8.190 nan 0.000 0.455 159 S N 0.202 115.842 115.700 -0.100 0.000 2.507 159 S HA -0.151 4.319 4.470 -0.000 0.000 0.235 159 S C 1.924 176.388 174.600 -0.226 0.000 0.988 159 S CA 0.603 58.717 58.200 -0.143 0.000 0.944 159 S CB -0.372 62.757 63.200 -0.118 0.000 0.762 159 S HN 0.462 nan 8.310 nan 0.000 0.526 160 R N 0.547 120.835 120.500 -0.353 0.000 2.189 160 R HA 0.203 4.543 4.340 -0.000 0.000 0.218 160 R C -0.318 175.700 176.300 -0.471 0.000 1.074 160 R CA 0.273 56.055 56.100 -0.531 0.000 0.991 160 R CB -0.866 28.948 30.300 -0.810 0.000 0.883 160 R HN 0.544 nan 8.270 nan 0.000 0.457 161 F N 1.421 121.256 119.950 -0.190 0.000 2.377 161 F HA 0.084 4.611 4.527 -0.000 0.000 0.360 161 F C 1.569 177.279 175.800 -0.150 0.000 1.147 161 F CA -0.401 57.525 58.000 -0.122 0.000 1.170 161 F CB 0.814 39.729 39.000 -0.141 0.000 1.339 161 F HN -0.064 nan 8.300 nan 0.000 0.552 162 S N -0.502 115.185 115.700 -0.022 0.000 2.547 162 S HA -0.141 4.329 4.470 -0.000 0.000 0.235 162 S C 1.710 176.257 174.600 -0.088 0.000 0.980 162 S CA 0.852 59.015 58.200 -0.062 0.000 0.941 162 S CB -0.479 62.676 63.200 -0.076 0.000 0.763 162 S HN 0.564 nan 8.310 nan 0.000 0.532 163 S N 0.161 115.818 115.700 -0.071 0.000 2.558 163 S HA 0.256 4.726 4.470 -0.000 0.000 0.217 163 S C 0.367 174.853 174.600 -0.190 0.000 0.975 163 S CA -0.335 57.689 58.200 -0.293 0.000 0.912 163 S CB -0.236 62.775 63.200 -0.315 0.000 0.776 163 S HN 0.305 nan 8.310 nan 0.000 0.526 164 V N 3.934 123.794 119.914 -0.089 0.000 2.333 164 V HA 0.427 4.547 4.120 -0.000 0.000 0.274 164 V C 0.700 176.707 176.094 -0.146 0.000 1.028 164 V CA -0.674 61.524 62.300 -0.169 0.000 0.851 164 V CB 0.783 32.353 31.823 -0.420 0.000 1.000 164 V HN 0.589 nan 8.190 nan 0.000 0.456 165 S N 4.423 120.061 115.700 -0.103 0.000 2.580 165 S HA 0.081 4.551 4.470 -0.000 0.000 0.266 165 S C 1.286 175.830 174.600 -0.093 0.000 1.354 165 S CA 0.145 58.299 58.200 -0.077 0.000 1.008 165 S CB 0.661 63.837 63.200 -0.041 0.000 0.898 165 S HN 0.785 nan 8.310 nan 0.000 0.555 166 K N 0.912 121.270 120.400 -0.069 0.000 2.063 166 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 166 K C 2.135 178.696 176.600 -0.066 0.000 1.048 166 K CA 1.728 57.974 56.287 -0.067 0.000 0.928 166 K CB -0.586 31.887 32.500 -0.046 0.000 0.713 166 K HN 0.660 nan 8.250 nan 0.000 0.442 167 S N 0.999 116.668 115.700 -0.052 0.000 2.368 167 S HA -0.131 4.339 4.470 -0.000 0.000 0.224 167 S C 1.661 176.229 174.600 -0.053 0.000 1.029 167 S CA 1.374 59.548 58.200 -0.042 0.000 0.988 167 S CB -0.209 62.970 63.200 -0.034 0.000 0.838 167 S HN 0.403 nan 8.310 nan 0.000 0.462 168 E N 0.912 121.064 120.200 -0.079 0.000 2.051 168 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 168 E C 2.314 178.799 176.600 -0.192 0.000 0.991 168 E CA 0.884 57.216 56.400 -0.114 0.000 0.799 168 E CB -0.129 29.491 29.700 -0.134 0.000 0.748 168 E HN 0.335 nan 8.360 nan 0.000 0.449 169 R N 0.622 120.997 120.500 -0.209 0.000 2.105 169 R HA -0.156 4.184 4.340 -0.000 0.000 0.239 169 R C 2.203 178.394 176.300 -0.181 0.000 1.135 169 R CA 1.345 57.300 56.100 -0.242 0.000 0.967 169 R CB -0.187 29.998 30.300 -0.192 0.000 0.861 169 R HN 0.147 nan 8.270 nan 0.000 0.442 170 A N -0.027 122.728 122.820 -0.107 0.000 1.902 170 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 170 A C 1.967 179.520 177.584 -0.052 0.000 1.181 170 A CA 1.809 53.807 52.037 -0.065 0.000 0.623 170 A CB -0.835 18.148 19.000 -0.028 0.000 0.818 170 A HN 0.628 nan 8.150 nan 0.000 0.443 171 H N 0.010 118.991 119.070 -0.148 0.000 2.321 171 H HA -0.032 4.524 4.556 -0.000 0.000 0.300 171 H C 1.701 176.892 175.328 -0.228 0.000 1.087 171 H CA 2.021 57.989 56.048 -0.133 0.000 1.319 171 H CB -0.332 29.352 29.762 -0.131 0.000 1.379 171 H HN 0.410 nan 8.280 nan 0.000 0.501 172 I N -0.089 120.111 120.570 -0.618 0.000 2.163 172 I HA -0.277 3.892 4.170 -0.000 0.000 0.243 172 I C 2.347 178.240 176.117 -0.374 0.000 1.085 172 I CA 1.230 61.969 61.300 -0.934 0.000 1.347 172 I CB -0.264 37.203 38.000 -0.889 0.000 1.044 172 I HN 0.258 nan 8.210 nan 0.000 0.408 173 L N 0.158 121.237 121.223 -0.240 0.000 2.093 173 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 173 L C 2.707 179.533 176.870 -0.074 0.000 1.085 173 L CA 1.072 55.835 54.840 -0.128 0.000 0.755 173 L CB -0.691 41.304 42.059 -0.106 0.000 0.904 173 L HN 0.405 nan 8.230 nan 0.000 0.435 174 Q N 0.056 119.812 119.800 -0.073 0.000 2.124 174 Q HA -0.281 4.059 4.340 -0.000 0.000 0.202 174 Q C 2.022 178.011 176.000 -0.019 0.000 0.977 174 Q CA 1.958 57.741 55.803 -0.034 0.000 0.850 174 Q CB -0.194 28.538 28.738 -0.010 0.000 0.901 174 Q HN 0.573 nan 8.270 nan 0.000 0.429 175 H N -0.263 118.740 119.070 -0.113 0.000 2.326 175 H HA -0.054 4.502 4.556 -0.000 0.000 0.301 175 H C 2.144 177.490 175.328 0.029 0.000 1.081 175 H CA 1.984 58.016 56.048 -0.026 0.000 1.334 175 H CB 0.135 29.918 29.762 0.036 0.000 1.385 175 H HN 0.058 nan 8.280 nan 0.000 0.504 176 V N 0.246 120.261 119.914 0.168 0.000 2.233 176 V HA -0.304 3.816 4.120 -0.000 0.000 0.247 176 V C 2.485 178.617 176.094 0.063 0.000 1.050 176 V CA 2.169 64.540 62.300 0.119 0.000 1.010 176 V CB -0.834 30.998 31.823 0.015 0.000 0.637 176 V HN 0.707 nan 8.190 nan 0.000 0.444 177 S N 0.697 116.404 115.700 0.011 0.000 2.537 177 S HA -0.118 4.352 4.470 -0.000 0.000 0.240 177 S C 1.705 176.312 174.600 0.012 0.000 0.981 177 S CA 1.100 59.308 58.200 0.013 0.000 0.948 177 S CB -0.589 62.608 63.200 -0.006 0.000 0.759 177 S HN 0.743 nan 8.310 nan 0.000 0.531 178 S N -0.507 115.186 115.700 -0.013 0.000 2.671 178 S HA 0.231 4.701 4.470 -0.000 0.000 0.220 178 S C 0.347 174.929 174.600 -0.029 0.000 0.951 178 S CA -0.288 57.887 58.200 -0.043 0.000 0.932 178 S CB -0.933 62.199 63.200 -0.113 0.000 0.777 178 S HN 0.593 nan 8.310 nan 0.000 0.508 179 C N 2.681 121.992 119.300 0.018 0.000 2.316 179 C HA 0.800 5.260 4.460 -0.000 0.000 0.324 179 C C 0.590 175.617 174.990 0.061 0.000 1.226 179 C CA -0.479 58.561 59.018 0.036 0.000 1.450 179 C CB -0.347 27.435 27.740 0.070 0.000 2.123 179 C HN 0.731 nan 8.230 nan 0.000 0.454 180 R N 5.306 125.829 120.500 0.039 0.000 2.296 180 R HA 0.437 4.777 4.340 -0.000 0.000 0.323 180 R C 0.607 176.939 176.300 0.053 0.000 1.067 180 R CA 0.007 56.136 56.100 0.047 0.000 0.946 180 R CB -0.320 29.996 30.300 0.026 0.000 0.991 180 R HN 0.966 nan 8.270 nan 0.000 0.448 181 L N 2.013 123.283 121.223 0.078 0.000 2.109 181 L HA -0.003 4.337 4.340 -0.000 0.000 0.207 181 L C 2.740 179.641 176.870 0.052 0.000 1.086 181 L CA 1.450 56.335 54.840 0.075 0.000 0.760 181 L CB -0.209 41.900 42.059 0.084 0.000 0.910 181 L HN 0.898 nan 8.230 nan 0.000 0.437 182 E N 0.804 121.030 120.200 0.043 0.000 2.506 182 E HA 0.175 4.525 4.350 -0.000 0.000 0.210 182 E C 0.676 177.290 176.600 0.024 0.000 1.325 182 E CA 0.952 57.372 56.400 0.034 0.000 1.273 182 E CB -1.462 28.256 29.700 0.029 0.000 1.276 182 E HN 0.699 nan 8.360 nan 0.000 0.442 183 D N -0.482 119.929 120.400 0.018 0.000 2.682 183 D HA 0.400 5.040 4.640 -0.000 0.000 0.291 183 D C 0.455 176.735 176.300 -0.034 0.000 1.585 183 D CA -0.414 53.584 54.000 -0.003 0.000 0.845 183 D CB -0.684 40.111 40.800 -0.008 0.000 1.323 183 D HN 0.337 nan 8.370 nan 0.000 0.438 184 L N 1.738 122.945 121.223 -0.027 0.000 2.399 184 L HA 0.561 4.901 4.340 -0.000 0.000 0.266 184 L C 1.242 178.074 176.870 -0.063 0.000 1.114 184 L CA -0.885 53.883 54.840 -0.121 0.000 0.804 184 L CB 1.853 43.859 42.059 -0.087 0.000 1.146 184 L HN 0.322 nan 8.230 nan 0.000 0.451 185 S N -0.234 115.356 115.700 -0.182 0.000 2.562 185 S HA 0.117 4.587 4.470 -0.000 0.000 0.281 185 S C 0.104 174.893 174.600 0.316 0.000 1.333 185 S CA -0.871 57.337 58.200 0.014 0.000 1.052 185 S CB 0.438 63.597 63.200 -0.068 0.000 0.884 185 S HN 0.570 nan 8.310 nan 0.000 0.506 186 T N 4.999 119.697 114.554 0.241 0.000 2.908 186 T HA 0.213 4.563 4.350 -0.000 0.000 0.301 186 T C -2.205 172.679 174.700 0.306 0.000 1.019 186 T CA -0.245 62.001 62.100 0.244 0.000 1.152 186 T CB -0.303 68.654 68.868 0.148 0.000 0.966 186 T HN 0.538 nan 8.240 nan 0.000 0.540 187 P HA 0.172 nan 4.420 nan 0.000 0.279 187 P C -0.124 177.211 177.300 0.058 0.000 1.239 187 P CA -0.525 62.576 63.100 0.002 0.000 0.789 187 P CB 0.409 31.987 31.700 -0.204 0.000 0.933 188 N N 2.832 121.550 118.700 0.029 0.000 2.508 188 N HA 0.098 4.838 4.740 -0.000 0.000 0.253 188 N C -1.218 174.351 175.510 0.099 0.000 1.145 188 N CA -0.278 52.809 53.050 0.062 0.000 0.973 188 N CB -0.220 38.285 38.487 0.030 0.000 1.305 188 N HN 0.257 nan 8.380 nan 0.000 0.506 189 F N 5.089 125.023 119.950 -0.027 0.000 2.359 189 F HA 0.230 4.757 4.527 -0.000 0.000 0.370 189 F C 0.452 176.263 175.800 0.018 0.000 1.077 189 F CA -0.677 57.317 58.000 -0.011 0.000 1.136 189 F CB 0.614 39.631 39.000 0.028 0.000 1.387 189 F HN 0.232 nan 8.300 nan 0.000 0.468 190 V N 0.867 120.625 119.914 -0.261 0.000 3.392 190 V HA 0.288 4.408 4.120 -0.000 0.000 0.294 190 V C 0.619 176.555 176.094 -0.262 0.000 1.561 190 V CA 0.070 62.246 62.300 -0.205 0.000 1.056 190 V CB -0.367 31.410 31.823 -0.077 0.000 0.882 190 V HN 0.539 nan 8.190 nan 0.000 0.440 191 S N 2.874 118.345 115.700 -0.381 0.000 2.558 191 S HA 0.310 4.779 4.470 -0.000 0.000 0.291 191 S C -1.899 172.571 174.600 -0.216 0.000 1.306 191 S CA -0.178 57.862 58.200 -0.265 0.000 1.056 191 S CB 0.294 63.336 63.200 -0.264 0.000 0.836 191 S HN 0.492 nan 8.310 nan 0.000 0.504 192 P HA 0.052 nan 4.420 nan 0.000 0.266 192 P C 0.806 178.072 177.300 -0.057 0.000 1.195 192 P CA -0.410 62.646 63.100 -0.075 0.000 0.768 192 P CB 0.417 32.089 31.700 -0.046 0.000 0.838 193 L N 3.312 124.515 121.223 -0.034 0.000 2.127 193 L HA -0.208 4.132 4.340 -0.000 0.000 0.211 193 L C 1.815 178.691 176.870 0.009 0.000 1.089 193 L CA 1.999 56.839 54.840 0.000 0.000 0.757 193 L CB -0.955 41.104 42.059 0.000 0.000 0.899 193 L HN 0.307 nan 8.230 nan 0.000 0.434 194 E N -0.797 119.401 120.200 -0.003 0.000 2.070 194 E HA -0.223 4.127 4.350 -0.000 0.000 0.197 194 E C 2.107 178.717 176.600 0.017 0.000 1.004 194 E CA 2.137 58.538 56.400 0.002 0.000 0.805 194 E CB -0.709 28.988 29.700 -0.005 0.000 0.744 194 E HN 0.495 nan 8.360 nan 0.000 0.451 195 T N 0.774 115.336 114.554 0.014 0.000 2.720 195 T HA -0.136 4.214 4.350 -0.000 0.000 0.268 195 T C 1.870 176.611 174.700 0.067 0.000 1.037 195 T CA 1.102 63.218 62.100 0.026 0.000 1.144 195 T CB -0.247 68.623 68.868 0.003 0.000 0.864 195 T HN 0.076 nan 8.240 nan 0.000 0.444 196 L N 0.063 121.345 121.223 0.098 0.000 2.072 196 L HA 0.045 4.384 4.340 -0.000 0.000 0.205 196 L C 2.667 179.650 176.870 0.189 0.000 1.079 196 L CA 1.048 56.011 54.840 0.206 0.000 0.752 196 L CB -0.491 41.763 42.059 0.324 0.000 0.906 196 L HN 0.279 nan 8.230 nan 0.000 0.436 197 M N -0.149 119.506 119.600 0.093 0.000 2.159 197 M HA -0.197 4.283 4.480 -0.000 0.000 0.263 197 M C 2.376 178.714 176.300 0.063 0.000 1.063 197 M CA 1.897 57.223 55.300 0.044 0.000 1.110 197 M CB -0.085 32.514 32.600 -0.001 0.000 1.374 197 M HN 0.259 nan 8.290 nan 0.000 0.411 198 A N 0.737 123.593 122.820 0.060 0.000 1.908 198 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 198 A C 2.060 179.695 177.584 0.084 0.000 1.181 198 A CA 1.755 53.825 52.037 0.055 0.000 0.627 198 A CB -0.620 18.405 19.000 0.041 0.000 0.818 198 A HN 0.431 nan 8.150 nan 0.000 0.445 199 K N -0.216 120.253 120.400 0.116 0.000 2.057 199 K HA -0.062 4.258 4.320 -0.000 0.000 0.207 199 K C 2.263 178.972 176.600 0.180 0.000 1.049 199 K CA 1.359 57.733 56.287 0.145 0.000 0.931 199 K CB -0.788 31.812 32.500 0.167 0.000 0.714 199 K HN 0.471 nan 8.250 nan 0.000 0.440 200 A N 1.192 124.138 122.820 0.210 0.000 1.930 200 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 200 A C 2.275 179.947 177.584 0.146 0.000 1.175 200 A CA 1.148 53.310 52.037 0.209 0.000 0.627 200 A CB -0.499 18.575 19.000 0.123 0.000 0.815 200 A HN 0.199 nan 8.150 nan 0.000 0.443 201 I N -0.217 120.421 120.570 0.113 0.000 2.252 201 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 201 I C 1.803 178.015 176.117 0.158 0.000 1.102 201 I CA 1.338 62.706 61.300 0.114 0.000 1.385 201 I CB -0.397 37.643 38.000 0.066 0.000 1.064 201 I HN 0.218 nan 8.210 nan 0.000 0.414 202 D N 1.181 121.660 120.400 0.133 0.000 2.117 202 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 202 D C 2.284 178.699 176.300 0.192 0.000 0.987 202 D CA 1.519 55.607 54.000 0.147 0.000 0.829 202 D CB -0.246 40.618 40.800 0.107 0.000 0.961 202 D HN 0.323 nan 8.370 nan 0.000 0.460 203 A N 0.825 123.748 122.820 0.171 0.000 1.948 203 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 203 A C 2.388 180.062 177.584 0.150 0.000 1.177 203 A CA 2.199 54.330 52.037 0.157 0.000 0.636 203 A CB -1.191 17.910 19.000 0.168 0.000 0.815 203 A HN 0.321 nan 8.150 nan 0.000 0.449 204 G N -2.209 106.696 108.800 0.175 0.000 2.479 204 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.220 204 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.220 204 G C 0.984 175.893 174.900 0.016 0.000 1.115 204 G CA 0.871 46.041 45.100 0.118 0.000 0.757 204 G HN 0.493 nan 8.290 nan 0.000 0.560 205 F N 0.395 120.371 119.950 0.043 0.000 2.647 205 F HA 0.449 4.976 4.527 -0.000 0.000 0.300 205 F C 0.704 176.527 175.800 0.038 0.000 1.106 205 F CA -0.691 57.331 58.000 0.036 0.000 1.313 205 F CB 0.487 39.506 39.000 0.032 0.000 1.007 205 F HN -0.097 nan 8.300 nan 0.000 0.536 206 I N 1.469 122.111 120.570 0.120 0.000 2.436 206 I HA 0.192 4.362 4.170 -0.000 0.000 0.289 206 I C 1.046 177.188 176.117 0.041 0.000 1.083 206 I CA -0.215 61.139 61.300 0.090 0.000 1.372 206 I CB 0.291 38.342 38.000 0.084 0.000 1.408 206 I HN 0.087 nan 8.210 nan 0.000 0.516 207 R N 4.270 124.795 120.500 0.042 0.000 2.522 207 R HA 0.046 4.386 4.340 -0.000 0.000 0.284 207 R C 0.618 176.927 176.300 0.015 0.000 1.032 207 R CA -0.010 56.100 56.100 0.017 0.000 1.049 207 R CB -0.579 29.738 30.300 0.029 0.000 0.956 207 R HN 0.822 nan 8.270 nan 0.000 0.422 208 D N -0.051 120.349 120.400 0.001 0.000 3.059 208 D HA -0.236 4.404 4.640 -0.000 0.000 0.220 208 D C 1.267 177.577 176.300 0.016 0.000 1.169 208 D CA 1.442 55.446 54.000 0.007 0.000 0.902 208 D CB -0.806 40.002 40.800 0.013 0.000 1.116 208 D HN 0.809 nan 8.370 nan 0.000 0.417 209 R N 0.623 121.134 120.500 0.019 0.000 2.097 209 R HA -0.124 4.216 4.340 -0.000 0.000 0.236 209 R C 2.435 178.757 176.300 0.037 0.000 1.135 209 R CA 1.457 57.578 56.100 0.035 0.000 0.934 209 R CB -0.323 30.001 30.300 0.041 0.000 0.846 209 R HN 0.327 nan 8.270 nan 0.000 0.431 210 L N 0.580 121.820 121.223 0.027 0.000 2.131 210 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 210 L C 1.894 178.780 176.870 0.027 0.000 1.092 210 L CA 1.108 55.967 54.840 0.031 0.000 0.759 210 L CB -0.516 41.556 42.059 0.021 0.000 0.903 210 L HN 0.311 nan 8.230 nan 0.000 0.435 211 D N 0.182 120.594 120.400 0.020 0.000 2.137 211 D HA -0.083 4.557 4.640 -0.000 0.000 0.202 211 D C 2.430 178.743 176.300 0.022 0.000 0.970 211 D CA 0.974 54.984 54.000 0.017 0.000 0.837 211 D CB 0.050 40.857 40.800 0.011 0.000 0.981 211 D HN 0.304 nan 8.370 nan 0.000 0.475 212 L N 0.584 121.824 121.223 0.027 0.000 2.141 212 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 212 L C 2.546 179.440 176.870 0.040 0.000 1.094 212 L CA 0.482 55.341 54.840 0.032 0.000 0.763 212 L CB -0.237 41.843 42.059 0.036 0.000 0.908 212 L HN 0.002 nan 8.230 nan 0.000 0.437 213 L N -0.205 121.046 121.223 0.047 0.000 2.093 213 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 213 L C 2.684 179.582 176.870 0.047 0.000 1.085 213 L CA 1.213 56.088 54.840 0.058 0.000 0.755 213 L CB -0.406 41.696 42.059 0.072 0.000 0.904 213 L HN 0.259 nan 8.230 nan 0.000 0.435 214 K N 0.057 120.478 120.400 0.034 0.000 2.025 214 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 214 K C 2.140 178.751 176.600 0.018 0.000 1.049 214 K CA 1.986 58.287 56.287 0.022 0.000 0.933 214 K CB -0.072 32.438 32.500 0.016 0.000 0.714 214 K HN 0.386 nan 8.250 nan 0.000 0.438 215 T N -1.031 113.535 114.554 0.020 0.000 2.821 215 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 215 T C 1.445 176.158 174.700 0.022 0.000 1.046 215 T CA 1.337 63.447 62.100 0.016 0.000 1.139 215 T CB -0.383 68.494 68.868 0.015 0.000 0.871 215 T HN 0.143 nan 8.240 nan 0.000 0.454 216 D N 1.288 121.708 120.400 0.034 0.000 2.149 216 D HA -0.084 4.556 4.640 -0.000 0.000 0.198 216 D C 2.234 178.566 176.300 0.054 0.000 0.990 216 D CA 0.934 54.964 54.000 0.049 0.000 0.839 216 D CB -0.368 40.471 40.800 0.066 0.000 0.948 216 D HN 0.468 nan 8.370 nan 0.000 0.460 217 R N 0.218 120.742 120.500 0.040 0.000 2.081 217 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 217 R C 2.208 178.511 176.300 0.005 0.000 1.131 217 R CA 1.653 57.765 56.100 0.019 0.000 0.960 217 R CB -0.432 29.866 30.300 -0.004 0.000 0.856 217 R HN 0.197 nan 8.270 nan 0.000 0.436 218 G N -0.025 108.777 108.800 0.003 0.000 2.402 218 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.216 218 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.216 218 G C 1.393 176.294 174.900 0.001 0.000 1.162 218 G CA 0.679 45.776 45.100 -0.004 0.000 0.777 218 G HN 0.214 nan 8.290 nan 0.000 0.539 219 V N 1.390 121.308 119.914 0.007 0.000 2.490 219 V HA -0.090 4.030 4.120 -0.000 0.000 0.250 219 V C 3.139 179.222 176.094 -0.020 0.000 1.061 219 V CA 1.908 64.204 62.300 -0.007 0.000 1.064 219 V CB -0.491 31.326 31.823 -0.009 0.000 0.670 219 V HN 0.455 nan 8.190 nan 0.000 0.461 220 A N -1.305 121.538 122.820 0.038 0.000 2.208 220 A HA 0.111 4.431 4.320 -0.000 0.000 0.209 220 A C 1.321 179.000 177.584 0.159 0.000 1.161 220 A CA 0.813 52.933 52.037 0.139 0.000 0.782 220 A CB -0.181 19.047 19.000 0.381 0.000 0.816 220 A HN 0.613 nan 8.150 nan 0.000 0.477 221 S N -0.948 114.776 115.700 0.039 0.000 3.783 221 S HA -0.141 4.329 4.470 -0.000 0.000 0.360 221 S C 0.021 174.585 174.600 -0.061 0.000 1.006 221 S CA 0.677 58.871 58.200 -0.010 0.000 1.115 221 S CB -2.086 61.098 63.200 -0.026 0.000 0.893 221 S HN 0.559 nan 8.310 nan 0.000 0.475 222 I N 1.410 121.905 120.570 -0.126 0.000 2.441 222 I HA 0.231 4.401 4.170 -0.000 0.000 0.287 222 I C 0.696 176.679 176.117 -0.224 0.000 1.049 222 I CA -0.207 60.915 61.300 -0.297 0.000 1.381 222 I CB 0.673 38.457 38.000 -0.361 0.000 1.409 222 I HN 0.275 nan 8.210 nan 0.000 0.523 223 L N 5.762 126.832 121.223 -0.256 0.000 2.312 223 L HA 0.301 4.641 4.340 -0.000 0.000 0.281 223 L C 0.418 177.182 176.870 -0.177 0.000 1.070 223 L CA -0.206 54.525 54.840 -0.181 0.000 0.805 223 L CB 1.429 43.392 42.059 -0.159 0.000 1.174 223 L HN 0.602 nan 8.230 nan 0.000 0.434 224 S N 3.080 118.712 115.700 -0.113 0.000 2.617 224 S HA 0.390 4.860 4.470 -0.000 0.000 0.269 224 S C -2.051 172.522 174.600 -0.045 0.000 1.292 224 S CA -0.794 57.356 58.200 -0.083 0.000 1.010 224 S CB 0.806 63.969 63.200 -0.061 0.000 0.944 224 S HN 0.479 nan 8.310 nan 0.000 0.536 225 P HA 0.545 nan 4.420 nan 0.000 0.286 225 P C -1.214 176.092 177.300 0.010 0.000 1.261 225 P CA -0.481 62.605 63.100 -0.024 0.000 0.821 225 P CB 0.954 32.635 31.700 -0.031 0.000 1.013 226 V N -0.786 119.083 119.914 -0.075 0.000 3.159 226 V HA 0.318 4.438 4.120 -0.000 0.000 0.308 226 V C 0.096 176.094 176.094 -0.160 0.000 1.190 226 V CA -0.808 61.462 62.300 -0.050 0.000 1.037 226 V CB 1.454 33.192 31.823 -0.142 0.000 1.060 226 V HN 0.358 nan 8.190 nan 0.000 0.437 227 Y N 0.532 120.861 120.300 0.047 0.000 2.490 227 Y HA 0.419 4.969 4.550 -0.000 0.000 0.281 227 Y C 0.870 176.549 175.900 -0.369 0.000 1.174 227 Y CA -0.399 57.667 58.100 -0.057 0.000 1.295 227 Y CB -0.184 38.369 38.460 0.156 0.000 1.062 227 Y HN 0.404 nan 8.280 nan 0.000 0.522 228 L N 0.745 121.711 121.223 -0.429 0.000 2.516 228 L HA -0.099 4.241 4.340 -0.000 0.000 0.288 228 L C 1.247 178.079 176.870 -0.063 0.000 1.246 228 L CA 0.607 55.232 54.840 -0.358 0.000 0.844 228 L CB 0.569 42.519 42.059 -0.181 0.000 1.106 228 L HN 0.034 nan 8.230 nan 0.000 0.509 229 K N 1.869 122.298 120.400 0.048 0.000 2.373 229 K HA 0.485 4.805 4.320 -0.000 0.000 0.202 229 K C -0.141 176.500 176.600 0.067 0.000 1.025 229 K CA 0.186 56.525 56.287 0.086 0.000 1.115 229 K CB 0.695 33.279 32.500 0.141 0.000 0.858 229 K HN 0.663 nan 8.250 nan 0.000 0.525 230 A N 0.000 122.850 122.820 0.050 0.000 2.254 230 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 230 A CA 0.000 52.061 52.037 0.041 0.000 0.836 230 A CB 0.000 19.033 19.000 0.056 0.000 0.831 230 A HN 0.000 nan 8.150 nan 0.000 0.486