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 3bz2_1_C DATA FIRST_RESID 27 DATA SEQUENCE DQESSGFAWW AGNARLINLS GKLLGAHVAH AGLIVFWAGA MTLFELAHFI DATA SEQUENCE PEKPMYEQGL ILIPHIATLG WGVGPGGEVV DTFPFFVVGV VHLISSAVLG DATA SEQUENCE FGGVYHAIRG PETLEEYSSF FGYDWKDKNK MTTILGFHLI VLGIGALLLV DATA SEQUENCE AKAMFFGGLY DTWAPGGGDV RVITNPTLDP RVIFGYLLKS PFGGEGWIVS DATA SEQUENCE VNNLEDVVGG HIWIGLICIA GGIWHILTTP FGWARRAFIW SGEAYLSYSL DATA SEQUENCE GALSMMGFIA TCFVWFNNTV YPSEFYGPTG PEASQAQAMT FLIRDQKLGA DATA SEQUENCE NVGSAQGPTG LGKYLMRSPT GEIIFGGETM RFWDFRGPWL EPLRGPNGLD DATA SEQUENCE LNKIKNDIQP WQERRAAEYM THAPLGSLNS VGGVATEINS VNFVSPRSWL DATA SEQUENCE ATSHFVLAFF FLVGHLWHAG RARAAAAGFE KGIDRESEPV LSMPSLD 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 27 D HA 0.000 nan 4.640 nan 0.000 0.175 27 D C 0.000 176.299 176.300 -0.001 0.000 2.045 27 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 27 D CB 0.000 40.797 40.800 -0.004 0.000 0.688 28 Q N 1.134 120.938 119.800 0.006 0.000 2.330 28 Q HA 0.495 4.846 4.340 0.018 0.000 0.269 28 Q C -0.672 175.339 176.000 0.018 0.000 1.022 28 Q CA -0.079 55.732 55.803 0.013 0.000 0.796 28 Q CB 2.351 31.105 28.738 0.027 0.000 1.271 28 Q HN 0.394 nan 8.270 nan 0.000 0.450 29 E N -0.285 119.924 120.200 0.014 0.000 2.296 29 E HA 0.283 4.644 4.350 0.018 0.000 0.224 29 E C 0.485 177.095 176.600 0.017 0.000 0.949 29 E CA -0.659 55.754 56.400 0.020 0.000 0.879 29 E CB -0.358 29.350 29.700 0.012 0.000 1.922 29 E HN 0.220 nan 8.360 nan 0.000 0.437 30 S N -0.738 114.974 115.700 0.019 0.000 2.420 30 S HA -0.109 4.372 4.470 0.018 0.000 0.237 30 S C 0.695 175.283 174.600 -0.021 0.000 1.023 30 S CA 1.425 59.632 58.200 0.012 0.000 0.991 30 S CB -0.578 62.639 63.200 0.027 0.000 0.792 30 S HN 0.386 nan 8.310 nan 0.000 0.488 31 S N 0.627 116.310 115.700 -0.028 0.000 3.324 31 S HA 0.499 4.980 4.470 0.018 0.000 0.229 31 S C 0.678 175.226 174.600 -0.086 0.000 1.417 31 S CA 0.015 58.182 58.200 -0.055 0.000 1.211 31 S CB 0.268 63.444 63.200 -0.039 0.000 1.157 31 S HN 0.661 nan 8.310 nan 0.000 0.491 32 G N 0.363 109.093 108.800 -0.116 0.000 2.704 32 G HA2 0.493 4.464 3.960 0.018 0.000 0.151 32 G HA3 0.493 4.464 3.960 0.018 0.000 0.151 32 G C -0.453 174.223 174.900 -0.373 0.000 1.372 32 G CA -0.058 44.933 45.100 -0.181 0.000 0.765 32 G HN 0.405 nan 8.290 nan 0.000 0.680 33 F N 0.205 120.089 119.950 -0.110 0.000 2.726 33 F HA 0.787 5.326 4.527 0.019 0.000 0.324 33 F C 0.409 176.049 175.800 -0.267 0.000 1.140 33 F CA -0.670 57.215 58.000 -0.191 0.000 0.964 33 F CB 1.534 40.403 39.000 -0.218 0.000 1.399 33 F HN 0.397 nan 8.300 nan 0.000 0.491 34 A N 1.362 124.036 122.820 -0.243 0.000 2.313 34 A HA 0.246 4.577 4.320 0.018 0.000 0.261 34 A C 0.895 178.139 177.584 -0.566 0.000 1.090 34 A CA -0.174 51.553 52.037 -0.518 0.000 0.807 34 A CB -0.102 18.256 19.000 -1.070 0.000 1.055 34 A HN 0.996 nan 8.150 nan 0.000 0.492 35 W N 1.355 122.417 121.300 -0.397 0.000 2.317 35 W HA -0.222 4.450 4.660 0.020 0.000 0.318 35 W C 1.561 177.974 176.519 -0.178 0.000 1.227 35 W CA 1.800 59.026 57.345 -0.198 0.000 1.269 35 W CB -1.124 28.314 29.460 -0.038 0.000 1.155 35 W HN 0.858 nan 8.180 nan 0.000 0.484 36 W N 0.471 121.000 121.300 -1.285 0.000 2.848 36 W HA 0.380 5.051 4.660 0.019 0.000 0.241 36 W C 0.999 177.180 176.519 -0.564 0.000 1.289 36 W CA 0.684 57.238 57.345 -1.319 0.000 1.396 36 W CB -1.382 26.997 29.460 -1.802 0.000 1.138 36 W HN 0.071 nan 8.180 nan 0.000 0.677 37 A N 0.711 123.171 122.820 -0.600 0.000 2.609 37 A HA 0.460 4.791 4.320 0.018 0.000 0.286 37 A C 1.892 179.261 177.584 -0.359 0.000 1.138 37 A CA 0.297 52.066 52.037 -0.447 0.000 0.960 37 A CB -0.696 17.859 19.000 -0.743 0.000 1.208 37 A HN 0.220 nan 8.150 nan 0.000 0.541 38 G N 1.633 110.307 108.800 -0.211 0.000 2.624 38 G HA2 -0.356 3.615 3.960 0.018 0.000 0.221 38 G HA3 -0.356 3.615 3.960 0.018 0.000 0.221 38 G C 1.209 176.075 174.900 -0.057 0.000 1.169 38 G CA 1.341 46.399 45.100 -0.069 0.000 0.771 38 G HN 0.559 nan 8.290 nan 0.000 0.598 39 N N 1.255 119.913 118.700 -0.070 0.000 2.513 39 N HA -0.040 4.711 4.740 0.018 0.000 0.187 39 N C 2.119 177.583 175.510 -0.077 0.000 1.056 39 N CA 0.915 53.934 53.050 -0.051 0.000 0.907 39 N CB -0.169 38.287 38.487 -0.050 0.000 0.954 39 N HN 0.404 nan 8.380 nan 0.000 0.445 40 A N 0.600 123.298 122.820 -0.203 0.000 2.208 40 A HA 0.058 4.389 4.320 0.018 0.000 0.209 40 A C 2.013 179.630 177.584 0.056 0.000 1.161 40 A CA 0.180 52.046 52.037 -0.286 0.000 0.782 40 A CB -0.044 18.392 19.000 -0.940 0.000 0.816 40 A HN 0.148 nan 8.150 nan 0.000 0.477 41 R N -0.637 119.956 120.500 0.155 0.000 2.307 41 R HA 0.169 4.520 4.340 0.018 0.000 0.199 41 R C 0.606 176.999 176.300 0.154 0.000 1.000 41 R CA 0.484 56.740 56.100 0.259 0.000 1.023 41 R CB -0.164 30.240 30.300 0.174 0.000 0.908 41 R HN 0.458 nan 8.270 nan 0.000 0.473 42 L N -0.038 121.259 121.223 0.123 0.000 2.667 42 L HA 0.169 4.520 4.340 0.018 0.000 0.232 42 L C 1.545 178.523 176.870 0.180 0.000 1.138 42 L CA -0.054 54.859 54.840 0.122 0.000 0.921 42 L CB 0.140 42.261 42.059 0.104 0.000 1.180 42 L HN 0.111 nan 8.230 nan 0.000 0.487 43 I N 0.620 121.310 120.570 0.200 0.000 2.335 43 I HA -0.258 3.923 4.170 0.018 0.000 0.251 43 I C 0.691 177.046 176.117 0.396 0.000 1.129 43 I CA 1.321 62.789 61.300 0.281 0.000 1.402 43 I CB -0.055 38.062 38.000 0.195 0.000 1.069 43 I HN 0.440 nan 8.210 nan 0.000 0.424 44 N N 0.837 119.672 118.700 0.224 0.000 2.598 44 N HA 0.286 5.037 4.740 0.018 0.000 0.309 44 N C -0.739 174.778 175.510 0.011 0.000 1.645 44 N CA -0.003 53.121 53.050 0.124 0.000 0.936 44 N CB 1.470 40.018 38.487 0.102 0.000 1.323 44 N HN 0.088 nan 8.380 nan 0.000 0.497 45 L N 0.746 121.973 121.223 0.007 0.000 2.804 45 L HA 0.142 4.493 4.340 0.018 0.000 0.294 45 L C 1.602 178.435 176.870 -0.062 0.000 1.355 45 L CA -0.043 54.775 54.840 -0.035 0.000 0.749 45 L CB 0.608 42.671 42.059 0.007 0.000 1.103 45 L HN 0.056 nan 8.230 nan 0.000 0.542 46 S N -0.531 115.051 115.700 -0.197 0.000 2.451 46 S HA -0.358 4.123 4.470 0.018 0.000 0.272 46 S C 2.037 176.606 174.600 -0.052 0.000 1.136 46 S CA 2.155 60.222 58.200 -0.222 0.000 1.209 46 S CB -1.197 61.634 63.200 -0.614 0.000 1.130 46 S HN 0.558 nan 8.310 nan 0.000 0.440 47 G N 2.144 110.889 108.800 -0.091 0.000 2.545 47 G HA2 -0.244 3.727 3.960 0.018 0.000 0.217 47 G HA3 -0.244 3.727 3.960 0.018 0.000 0.217 47 G C 1.465 176.324 174.900 -0.068 0.000 1.218 47 G CA 1.188 46.230 45.100 -0.096 0.000 0.787 47 G HN 0.631 nan 8.290 nan 0.000 0.571 48 K N -0.413 119.971 120.400 -0.027 0.000 2.097 48 K HA -0.004 4.327 4.320 0.018 0.000 0.206 48 K C 2.300 178.936 176.600 0.060 0.000 1.049 48 K CA 0.805 57.094 56.287 0.004 0.000 0.933 48 K CB -0.297 32.208 32.500 0.007 0.000 0.717 48 K HN 0.246 nan 8.250 nan 0.000 0.442 49 L N 1.209 122.491 121.223 0.098 0.000 2.549 49 L HA -0.081 4.270 4.340 0.018 0.000 0.230 49 L C 1.642 178.677 176.870 0.274 0.000 1.162 49 L CA 1.025 55.992 54.840 0.212 0.000 0.834 49 L CB -0.194 42.020 42.059 0.260 0.000 0.947 49 L HN 0.096 nan 8.230 nan 0.000 0.452 50 L N -1.461 119.830 121.223 0.113 0.000 2.253 50 L HA 0.323 4.674 4.340 0.018 0.000 0.205 50 L C 2.275 179.203 176.870 0.097 0.000 1.078 50 L CA 1.480 56.350 54.840 0.050 0.000 0.805 50 L CB -0.996 40.959 42.059 -0.173 0.000 0.963 50 L HN 0.149 nan 8.230 nan 0.000 0.459 51 G N -0.306 108.543 108.800 0.080 0.000 2.446 51 G HA2 -0.310 3.661 3.960 0.018 0.000 0.217 51 G HA3 -0.310 3.661 3.960 0.018 0.000 0.217 51 G C 1.594 176.561 174.900 0.111 0.000 1.168 51 G CA 1.020 46.189 45.100 0.115 0.000 0.771 51 G HN 0.602 nan 8.290 nan 0.000 0.551 52 A N 0.976 123.858 122.820 0.103 0.000 1.849 52 A HA -0.191 4.140 4.320 0.018 0.000 0.217 52 A C 2.141 179.742 177.584 0.029 0.000 1.202 52 A CA 2.235 54.297 52.037 0.041 0.000 0.629 52 A CB -1.068 17.921 19.000 -0.018 0.000 0.834 52 A HN 0.495 nan 8.150 nan 0.000 0.447 53 H N -1.158 117.952 119.070 0.067 0.000 2.457 53 H HA -0.025 4.542 4.556 0.018 0.000 0.297 53 H C 1.848 177.233 175.328 0.095 0.000 1.092 53 H CA 1.447 57.530 56.048 0.059 0.000 1.309 53 H CB -0.189 29.589 29.762 0.027 0.000 1.382 53 H HN 0.272 nan 8.280 nan 0.000 0.535 54 V N -0.163 119.871 119.914 0.201 0.000 2.878 54 V HA -0.026 4.105 4.120 0.018 0.000 0.250 54 V C 2.363 178.546 176.094 0.148 0.000 1.075 54 V CA 1.181 63.583 62.300 0.169 0.000 1.096 54 V CB -0.453 31.479 31.823 0.181 0.000 0.724 54 V HN 0.546 nan 8.190 nan 0.000 0.467 55 A N -0.784 122.112 122.820 0.128 0.000 1.930 55 A HA -0.179 4.152 4.320 0.018 0.000 0.215 55 A C 2.231 179.863 177.584 0.081 0.000 1.176 55 A CA 1.418 53.508 52.037 0.087 0.000 0.632 55 A CB -0.708 18.326 19.000 0.056 0.000 0.819 55 A HN 0.612 nan 8.150 nan 0.000 0.445 56 H N 0.499 119.574 119.070 0.008 0.000 2.270 56 H HA -0.052 4.515 4.556 0.018 0.000 0.299 56 H C 2.256 177.606 175.328 0.037 0.000 1.077 56 H CA 1.839 57.885 56.048 -0.005 0.000 1.294 56 H CB -0.430 29.299 29.762 -0.056 0.000 1.371 56 H HN 0.362 nan 8.280 nan 0.000 0.491 57 A N 0.442 123.439 122.820 0.295 0.000 2.148 57 A HA -0.152 4.179 4.320 0.018 0.000 0.222 57 A C 2.682 180.355 177.584 0.149 0.000 1.161 57 A CA 1.578 53.752 52.037 0.228 0.000 0.662 57 A CB -1.196 17.909 19.000 0.176 0.000 0.799 57 A HN 0.622 nan 8.150 nan 0.000 0.466 58 G N -0.324 108.545 108.800 0.114 0.000 2.396 58 G HA2 -0.058 3.913 3.960 0.018 0.000 0.214 58 G HA3 -0.058 3.913 3.960 0.018 0.000 0.214 58 G C 1.465 176.438 174.900 0.120 0.000 1.166 58 G CA 0.798 45.965 45.100 0.111 0.000 0.793 58 G HN 0.450 nan 8.290 nan 0.000 0.533 59 L N 0.295 121.526 121.223 0.014 0.000 2.127 59 L HA -0.040 4.311 4.340 0.018 0.000 0.211 59 L C 2.765 179.722 176.870 0.145 0.000 1.089 59 L CA 0.681 55.522 54.840 0.001 0.000 0.757 59 L CB -0.332 41.597 42.059 -0.217 0.000 0.899 59 L HN 0.216 nan 8.230 nan 0.000 0.434 60 I N -1.273 119.363 120.570 0.110 0.000 2.286 60 I HA -0.203 3.978 4.170 0.018 0.000 0.245 60 I C 2.410 178.718 176.117 0.318 0.000 1.104 60 I CA 0.773 62.195 61.300 0.204 0.000 1.397 60 I CB -0.246 37.858 38.000 0.174 0.000 1.072 60 I HN 0.001 nan 8.210 nan 0.000 0.417 61 V N 0.852 120.930 119.914 0.272 0.000 2.307 61 V HA -0.293 3.838 4.120 0.018 0.000 0.245 61 V C 2.313 178.572 176.094 0.276 0.000 1.045 61 V CA 1.838 64.312 62.300 0.291 0.000 1.024 61 V CB -0.705 31.225 31.823 0.179 0.000 0.651 61 V HN 0.334 nan 8.190 nan 0.000 0.449 62 F N -0.057 119.969 119.950 0.127 0.000 2.065 62 F HA -0.297 4.241 4.527 0.018 0.000 0.298 62 F C 2.157 178.013 175.800 0.093 0.000 1.112 62 F CA 2.381 60.434 58.000 0.088 0.000 1.212 62 F CB -0.496 38.548 39.000 0.073 0.000 0.975 62 F HN 0.299 nan 8.300 nan 0.000 0.476 63 W N 1.097 122.504 121.300 0.179 0.000 2.322 63 W HA -0.228 4.444 4.660 0.020 0.000 0.326 63 W C 2.541 179.017 176.519 -0.073 0.000 1.224 63 W CA 2.991 60.360 57.345 0.040 0.000 1.257 63 W CB -1.204 28.293 29.460 0.062 0.000 1.174 63 W HN 0.151 nan 8.180 nan 0.000 0.460 64 A N 0.872 123.728 122.820 0.060 0.000 1.896 64 A HA -0.246 4.085 4.320 0.018 0.000 0.220 64 A C 2.211 179.524 177.584 -0.452 0.000 1.206 64 A CA 3.025 54.895 52.037 -0.278 0.000 0.647 64 A CB -1.817 17.171 19.000 -0.021 0.000 0.828 64 A HN 0.546 nan 8.150 nan 0.000 0.455 65 G N -1.190 107.449 108.800 -0.268 0.000 2.434 65 G HA2 0.053 4.024 3.960 0.018 0.000 0.214 65 G HA3 0.053 4.024 3.960 0.018 0.000 0.214 65 G C 1.809 176.477 174.900 -0.387 0.000 1.202 65 G CA 1.569 46.502 45.100 -0.280 0.000 0.788 65 G HN 1.010 nan 8.290 nan 0.000 0.539 66 A N -0.086 122.432 122.820 -0.503 0.000 2.024 66 A HA -0.039 4.292 4.320 0.018 0.000 0.220 66 A C 2.307 179.658 177.584 -0.389 0.000 1.164 66 A CA 2.313 54.043 52.037 -0.511 0.000 0.643 66 A CB -0.329 18.198 19.000 -0.790 0.000 0.806 66 A HN 0.421 nan 8.150 nan 0.000 0.451 67 M N -0.647 118.616 119.600 -0.562 0.000 2.193 67 M HA -0.027 4.464 4.480 0.018 0.000 0.265 67 M C 2.024 178.142 176.300 -0.303 0.000 1.071 67 M CA 2.252 57.228 55.300 -0.539 0.000 1.140 67 M CB -0.789 31.130 32.600 -1.136 0.000 1.369 67 M HN 0.320 nan 8.290 nan 0.000 0.423 68 T N 1.193 115.523 114.554 -0.373 0.000 2.665 68 T HA -0.173 4.188 4.350 0.018 0.000 0.268 68 T C 1.770 176.386 174.700 -0.141 0.000 1.035 68 T CA 1.989 63.931 62.100 -0.264 0.000 1.151 68 T CB -0.606 68.087 68.868 -0.291 0.000 0.862 68 T HN 0.401 nan 8.240 nan 0.000 0.438 69 L N -0.355 120.795 121.223 -0.121 0.000 2.131 69 L HA -0.022 4.329 4.340 0.018 0.000 0.210 69 L C 2.273 179.179 176.870 0.060 0.000 1.092 69 L CA 1.098 55.927 54.840 -0.019 0.000 0.759 69 L CB -0.571 41.463 42.059 -0.042 0.000 0.903 69 L HN 0.186 nan 8.230 nan 0.000 0.435 70 F N 1.050 120.955 119.950 -0.075 0.000 2.113 70 F HA -0.182 4.356 4.527 0.018 0.000 0.297 70 F C 2.437 178.316 175.800 0.131 0.000 1.103 70 F CA 1.566 59.585 58.000 0.032 0.000 1.248 70 F CB -0.092 38.869 39.000 -0.065 0.000 0.999 70 F HN 0.033 nan 8.300 nan 0.000 0.475 71 E N 0.087 120.329 120.200 0.070 0.000 2.023 71 E HA -0.269 4.092 4.350 0.018 0.000 0.196 71 E C 2.145 178.754 176.600 0.016 0.000 1.003 71 E CA 1.582 57.974 56.400 -0.015 0.000 0.809 71 E CB -0.623 29.029 29.700 -0.080 0.000 0.755 71 E HN 0.363 nan 8.360 nan 0.000 0.449 72 L N 1.045 122.258 121.223 -0.016 0.000 2.079 72 L HA -0.188 4.163 4.340 0.018 0.000 0.210 72 L C 2.224 179.131 176.870 0.061 0.000 1.081 72 L CA 1.977 56.840 54.840 0.037 0.000 0.752 72 L CB -0.506 41.583 42.059 0.051 0.000 0.896 72 L HN 0.069 nan 8.230 nan 0.000 0.433 73 A N -1.598 121.215 122.820 -0.012 0.000 2.024 73 A HA -0.250 4.081 4.320 0.018 0.000 0.220 73 A C 1.833 179.229 177.584 -0.313 0.000 1.164 73 A CA 2.101 54.043 52.037 -0.158 0.000 0.643 73 A CB -0.865 17.992 19.000 -0.238 0.000 0.806 73 A HN 0.722 nan 8.150 nan 0.000 0.451 74 H N -3.358 115.594 119.070 -0.197 0.000 2.654 74 H HA 0.272 4.840 4.556 0.019 0.000 0.264 74 H C 0.208 175.479 175.328 -0.095 0.000 0.954 74 H CA -0.336 55.599 56.048 -0.188 0.000 1.199 74 H CB -0.008 29.579 29.762 -0.293 0.000 1.446 74 H HN 0.445 nan 8.280 nan 0.000 0.516 75 F N 2.459 122.380 119.950 -0.048 0.000 2.612 75 F HA 0.049 4.587 4.527 0.018 0.000 0.389 75 F C -0.125 175.643 175.800 -0.053 0.000 1.055 75 F CA -0.092 57.867 58.000 -0.067 0.000 1.232 75 F CB 0.119 39.056 39.000 -0.104 0.000 1.044 75 F HN -0.015 nan 8.300 nan 0.000 0.560 76 I N 9.895 129.873 120.570 -0.987 0.000 2.359 76 I HA 0.179 4.360 4.170 0.018 0.000 0.284 76 I C -1.374 174.133 176.117 -1.016 0.000 1.018 76 I CA -1.886 58.990 61.300 -0.706 0.000 1.173 76 I CB 1.384 39.145 38.000 -0.398 0.000 1.326 76 I HN 0.495 nan 8.210 nan 0.000 0.462 77 P HA -0.258 nan 4.420 nan 0.000 0.218 77 P C 0.489 177.705 177.300 -0.140 0.000 1.165 77 P CA 1.692 64.688 63.100 -0.173 0.000 0.922 77 P CB -0.062 31.681 31.700 0.072 0.000 0.794 78 E N 1.510 121.630 120.200 -0.133 0.000 2.676 78 E HA 0.135 4.496 4.350 0.018 0.000 0.318 78 E C 0.121 176.639 176.600 -0.137 0.000 1.514 78 E CA 0.056 56.402 56.400 -0.091 0.000 1.667 78 E CB -0.486 29.176 29.700 -0.064 0.000 1.336 78 E HN 0.325 nan 8.360 nan 0.000 0.492 79 K N 1.225 121.517 120.400 -0.179 0.000 2.600 79 K HA 0.273 4.604 4.320 0.018 0.000 0.262 79 K C -3.072 173.390 176.600 -0.230 0.000 0.935 79 K CA -1.568 54.593 56.287 -0.210 0.000 0.866 79 K CB 1.633 33.989 32.500 -0.241 0.000 1.354 79 K HN -0.127 nan 8.250 nan 0.000 0.419 80 P HA -0.037 nan 4.420 nan 0.000 0.264 80 P C 0.443 177.550 177.300 -0.321 0.000 1.173 80 P CA 0.414 63.232 63.100 -0.471 0.000 0.761 80 P CB 0.436 31.438 31.700 -1.164 0.000 0.794 81 M N 2.235 121.794 119.600 -0.068 0.000 2.132 81 M HA -0.149 4.343 4.480 0.018 0.000 0.263 81 M C 1.750 178.113 176.300 0.104 0.000 1.065 81 M CA 1.855 57.225 55.300 0.118 0.000 1.122 81 M CB -0.785 31.931 32.600 0.193 0.000 1.365 81 M HN 0.470 nan 8.290 nan 0.000 0.411 82 Y N 0.382 120.764 120.300 0.137 0.000 2.384 82 Y HA -0.079 4.483 4.550 0.019 0.000 0.289 82 Y C 1.208 177.317 175.900 0.349 0.000 1.152 82 Y CA 0.747 58.986 58.100 0.232 0.000 1.258 82 Y CB -1.329 37.275 38.460 0.240 0.000 0.979 82 Y HN 0.279 nan 8.280 nan 0.000 0.549 83 E N 0.454 120.637 120.200 -0.028 0.000 2.403 83 E HA 0.036 4.397 4.350 0.018 0.000 0.188 83 E C 0.530 177.197 176.600 0.112 0.000 1.056 83 E CA 0.059 56.519 56.400 0.100 0.000 0.892 83 E CB 0.018 29.597 29.700 -0.202 0.000 1.049 83 E HN 0.708 nan 8.360 nan 0.000 0.465 84 Q N -0.725 119.147 119.800 0.119 0.000 2.093 84 Q HA 0.160 4.511 4.340 0.018 0.000 0.217 84 Q C 0.489 176.544 176.000 0.093 0.000 0.785 84 Q CA 0.067 55.916 55.803 0.077 0.000 1.038 84 Q CB 1.678 30.428 28.738 0.021 0.000 1.190 84 Q HN 0.323 nan 8.270 nan 0.000 0.468 85 G N 1.741 110.631 108.800 0.150 0.000 2.246 85 G HA2 -0.243 3.728 3.960 0.018 0.000 0.273 85 G HA3 -0.243 3.728 3.960 0.018 0.000 0.273 85 G C -0.423 174.518 174.900 0.069 0.000 1.055 85 G CA 0.003 45.164 45.100 0.103 0.000 0.851 85 G HN 0.106 nan 8.290 nan 0.000 0.500 86 L N -0.188 121.097 121.223 0.104 0.000 2.325 86 L HA 0.752 5.104 4.340 0.018 0.000 0.279 86 L C 1.399 178.327 176.870 0.096 0.000 1.054 86 L CA -0.361 54.514 54.840 0.057 0.000 0.804 86 L CB 1.530 43.602 42.059 0.022 0.000 1.200 86 L HN 0.433 nan 8.230 nan 0.000 0.436 87 I N -1.675 118.948 120.570 0.087 0.000 4.620 87 I HA 0.201 4.382 4.170 0.018 0.000 0.347 87 I C 0.398 176.640 176.117 0.210 0.000 1.302 87 I CA 0.197 61.627 61.300 0.217 0.000 1.277 87 I CB 0.292 38.460 38.000 0.279 0.000 1.566 87 I HN 0.420 nan 8.210 nan 0.000 0.547 88 L N 0.521 121.757 121.223 0.022 0.000 2.515 88 L HA 0.335 4.686 4.340 0.018 0.000 0.202 88 L C 2.381 179.200 176.870 -0.084 0.000 1.056 88 L CA 0.407 55.218 54.840 -0.049 0.000 0.847 88 L CB -0.010 41.928 42.059 -0.203 0.000 1.131 88 L HN 0.106 nan 8.230 nan 0.000 0.484 89 I N 1.686 122.098 120.570 -0.262 0.000 2.248 89 I HA -0.192 3.989 4.170 0.018 0.000 0.248 89 I C -0.380 175.484 176.117 -0.422 0.000 1.107 89 I CA 1.450 62.417 61.300 -0.555 0.000 1.373 89 I CB -1.442 35.982 38.000 -0.960 0.000 1.055 89 I HN 0.249 nan 8.210 nan 0.000 0.418 90 P HA -0.143 nan 4.420 nan 0.000 0.226 90 P C 1.088 178.259 177.300 -0.215 0.000 1.153 90 P CA 1.653 64.518 63.100 -0.391 0.000 0.777 90 P CB -0.127 31.243 31.700 -0.550 0.000 0.794 91 H N -0.557 118.469 119.070 -0.073 0.000 2.436 91 H HA 0.113 4.679 4.556 0.018 0.000 0.294 91 H C 2.106 177.470 175.328 0.060 0.000 1.048 91 H CA 1.080 57.176 56.048 0.080 0.000 1.353 91 H CB -0.507 29.330 29.762 0.124 0.000 1.414 91 H HN 0.052 nan 8.280 nan 0.000 0.536 92 I N -0.421 120.262 120.570 0.189 0.000 2.277 92 I HA -0.163 4.018 4.170 0.018 0.000 0.243 92 I C 2.597 178.848 176.117 0.223 0.000 1.094 92 I CA 0.825 62.312 61.300 0.312 0.000 1.393 92 I CB -0.371 37.884 38.000 0.426 0.000 1.078 92 I HN 0.248 nan 8.210 nan 0.000 0.417 93 A N 1.361 124.196 122.820 0.026 0.000 1.927 93 A HA -0.295 4.036 4.320 0.018 0.000 0.220 93 A C 2.451 179.864 177.584 -0.284 0.000 1.185 93 A CA 2.887 54.732 52.037 -0.320 0.000 0.639 93 A CB -1.433 16.857 19.000 -1.184 0.000 0.820 93 A HN 0.566 nan 8.150 nan 0.000 0.451 94 T N -1.413 113.041 114.554 -0.167 0.000 2.759 94 T HA -0.070 4.291 4.350 0.018 0.000 0.269 94 T C 1.455 176.194 174.700 0.065 0.000 1.042 94 T CA 1.436 63.599 62.100 0.105 0.000 1.140 94 T CB -0.578 68.352 68.868 0.104 0.000 0.864 94 T HN 0.313 nan 8.240 nan 0.000 0.455 95 L N 1.385 122.586 121.223 -0.037 0.000 2.693 95 L HA 0.308 4.659 4.340 0.018 0.000 0.242 95 L C 1.397 178.066 176.870 -0.336 0.000 1.157 95 L CA 0.166 54.880 54.840 -0.211 0.000 0.929 95 L CB -1.095 40.767 42.059 -0.330 0.000 1.103 95 L HN 0.629 nan 8.230 nan 0.000 0.430 96 G N -0.348 108.391 108.800 -0.100 0.000 2.462 96 G HA2 -0.246 3.725 3.960 0.018 0.000 0.283 96 G HA3 -0.246 3.725 3.960 0.018 0.000 0.283 96 G C -0.868 173.968 174.900 -0.106 0.000 1.043 96 G CA -0.528 44.537 45.100 -0.059 0.000 1.300 96 G HN 0.249 nan 8.290 nan 0.000 0.518 97 W N 0.166 121.443 121.300 -0.039 0.000 3.089 97 W HA 0.532 5.203 4.660 0.018 0.000 0.333 97 W C 0.813 177.126 176.519 -0.343 0.000 1.053 97 W CA -0.582 56.668 57.345 -0.158 0.000 1.257 97 W CB 1.248 30.599 29.460 -0.182 0.000 1.281 97 W HN 1.681 nan 8.180 nan 0.000 0.427 98 G N 1.207 109.969 108.800 -0.063 0.000 2.148 98 G HA2 -0.104 3.867 3.960 0.018 0.000 0.254 98 G HA3 -0.104 3.867 3.960 0.018 0.000 0.254 98 G C -0.402 174.503 174.900 0.008 0.000 0.981 98 G CA 0.440 45.406 45.100 -0.224 0.000 0.670 98 G HN 1.144 nan 8.290 nan 0.000 0.528 99 V N -3.205 116.769 119.914 0.100 0.000 3.141 99 V HA 1.098 5.229 4.120 0.018 0.000 0.312 99 V C 0.533 176.760 176.094 0.222 0.000 1.157 99 V CA 0.268 62.682 62.300 0.190 0.000 1.041 99 V CB 1.799 33.753 31.823 0.219 0.000 1.071 99 V HN 1.487 nan 8.190 nan 0.000 0.441 100 G N -0.160 108.797 108.800 0.260 0.000 3.039 100 G HA2 0.662 4.633 3.960 0.018 0.000 0.202 100 G HA3 0.662 4.633 3.960 0.018 0.000 0.202 100 G C -3.197 171.862 174.900 0.265 0.000 1.151 100 G CA -1.269 43.965 45.100 0.222 0.000 0.836 100 G HN 0.679 nan 8.290 nan 0.000 0.598 101 P HA 0.164 nan 4.420 nan 0.000 0.259 101 P C 0.875 178.285 177.300 0.183 0.000 1.163 101 P CA 1.943 65.119 63.100 0.127 0.000 0.760 101 P CB 0.383 32.123 31.700 0.066 0.000 0.762 102 G N 3.398 112.322 108.800 0.206 0.000 2.269 102 G HA2 -0.163 3.808 3.960 0.018 0.000 0.277 102 G HA3 -0.163 3.808 3.960 0.018 0.000 0.277 102 G C 0.884 175.925 174.900 0.236 0.000 1.008 102 G CA 0.672 45.907 45.100 0.224 0.000 0.774 102 G HN 1.086 nan 8.290 nan 0.000 0.511 103 G N -1.612 107.413 108.800 0.376 0.000 2.137 103 G HA2 -0.232 3.739 3.960 0.018 0.000 0.237 103 G HA3 -0.232 3.739 3.960 0.018 0.000 0.237 103 G C 0.045 175.134 174.900 0.315 0.000 1.002 103 G CA 0.677 45.908 45.100 0.219 0.000 0.702 103 G HN 0.879 nan 8.290 nan 0.000 0.515 104 E N 0.206 120.560 120.200 0.257 0.000 2.344 104 E HA 0.327 4.688 4.350 0.018 0.000 0.270 104 E C 0.543 177.280 176.600 0.227 0.000 1.021 104 E CA -0.224 56.298 56.400 0.203 0.000 0.887 104 E CB 1.362 31.151 29.700 0.149 0.000 0.997 104 E HN 0.121 nan 8.360 nan 0.000 0.429 105 V N 5.910 125.967 119.914 0.239 0.000 2.427 105 V HA -0.019 4.112 4.120 0.018 0.000 0.268 105 V C 1.272 177.482 176.094 0.194 0.000 1.046 105 V CA -0.023 62.431 62.300 0.256 0.000 0.970 105 V CB 1.092 33.142 31.823 0.379 0.000 1.001 105 V HN 0.539 nan 8.190 nan 0.000 0.476 106 V N 3.590 123.593 119.914 0.148 0.000 2.403 106 V HA 0.121 4.252 4.120 0.018 0.000 0.239 106 V C 0.592 176.735 176.094 0.082 0.000 1.041 106 V CA 0.816 63.177 62.300 0.103 0.000 1.051 106 V CB 0.043 31.917 31.823 0.084 0.000 0.704 106 V HN 0.905 nan 8.190 nan 0.000 0.472 107 D N -0.420 120.007 120.400 0.045 0.000 2.593 107 D HA 0.317 4.968 4.640 0.018 0.000 0.251 107 D C 0.770 177.041 176.300 -0.047 0.000 1.140 107 D CA 0.232 54.245 54.000 0.021 0.000 0.855 107 D CB 1.863 42.670 40.800 0.012 0.000 1.267 107 D HN 0.269 nan 8.370 nan 0.000 0.532 108 T N 1.147 115.739 114.554 0.064 0.000 3.148 108 T HA -0.019 4.342 4.350 0.018 0.000 0.253 108 T C 1.573 176.308 174.700 0.060 0.000 1.134 108 T CA -0.155 62.021 62.100 0.127 0.000 1.051 108 T CB -0.410 68.611 68.868 0.255 0.000 0.959 108 T HN 0.360 nan 8.240 nan 0.000 0.525 109 F N 3.544 123.419 119.950 -0.126 0.000 2.075 109 F HA 0.161 4.700 4.527 0.019 0.000 0.297 109 F C -1.043 174.654 175.800 -0.172 0.000 1.113 109 F CA 0.393 58.345 58.000 -0.080 0.000 1.218 109 F CB -1.061 37.889 39.000 -0.083 0.000 0.984 109 F HN 0.156 nan 8.300 nan 0.000 0.472 110 P HA -0.192 nan 4.420 nan 0.000 0.217 110 P C 1.513 178.437 177.300 -0.627 0.000 1.148 110 P CA 1.636 64.305 63.100 -0.719 0.000 0.828 110 P CB -0.269 30.925 31.700 -0.843 0.000 0.783 111 F N -1.803 117.972 119.950 -0.292 0.000 2.060 111 F HA -0.083 4.455 4.527 0.019 0.000 0.295 111 F C 2.243 177.894 175.800 -0.247 0.000 1.120 111 F CA 0.708 58.551 58.000 -0.261 0.000 1.205 111 F CB -1.854 37.010 39.000 -0.226 0.000 0.986 111 F HN -0.139 nan 8.300 nan 0.000 0.470 112 F N 0.789 120.650 119.950 -0.148 0.000 2.120 112 F HA -0.229 4.309 4.527 0.018 0.000 0.300 112 F C 2.232 177.834 175.800 -0.329 0.000 1.095 112 F CA 1.265 59.139 58.000 -0.210 0.000 1.249 112 F CB -0.789 38.099 39.000 -0.186 0.000 0.995 112 F HN -0.188 nan 8.300 nan 0.000 0.480 113 V N -0.064 119.500 119.914 -0.583 0.000 2.214 113 V HA -0.353 3.778 4.120 0.018 0.000 0.245 113 V C 2.446 178.254 176.094 -0.478 0.000 1.047 113 V CA 2.031 63.934 62.300 -0.663 0.000 0.998 113 V CB -1.091 30.274 31.823 -0.762 0.000 0.633 113 V HN 0.254 nan 8.190 nan 0.000 0.446 114 V N 0.868 120.533 119.914 -0.415 0.000 2.370 114 V HA -0.299 3.832 4.120 0.018 0.000 0.252 114 V C 2.516 178.475 176.094 -0.225 0.000 1.068 114 V CA 2.350 64.490 62.300 -0.267 0.000 1.061 114 V CB -1.601 30.060 31.823 -0.269 0.000 0.656 114 V HN 0.668 nan 8.190 nan 0.000 0.455 115 G N 0.234 108.849 108.800 -0.309 0.000 2.434 115 G HA2 -0.206 3.765 3.960 0.018 0.000 0.214 115 G HA3 -0.206 3.765 3.960 0.018 0.000 0.214 115 G C 1.761 176.471 174.900 -0.318 0.000 1.202 115 G CA 1.510 46.421 45.100 -0.316 0.000 0.788 115 G HN 0.595 nan 8.290 nan 0.000 0.539 116 V N -0.492 119.139 119.914 -0.472 0.000 2.295 116 V HA -0.160 3.971 4.120 0.018 0.000 0.246 116 V C 2.712 178.658 176.094 -0.247 0.000 1.049 116 V CA 1.920 63.964 62.300 -0.427 0.000 1.024 116 V CB -1.034 30.396 31.823 -0.655 0.000 0.648 116 V HN 0.153 nan 8.190 nan 0.000 0.447 117 V N 1.012 120.795 119.914 -0.219 0.000 2.231 117 V HA -0.349 3.782 4.120 0.018 0.000 0.248 117 V C 2.588 178.635 176.094 -0.078 0.000 1.054 117 V CA 2.942 65.163 62.300 -0.132 0.000 1.015 117 V CB -1.291 30.463 31.823 -0.115 0.000 0.638 117 V HN 0.652 nan 8.190 nan 0.000 0.444 118 H N -0.829 118.152 119.070 -0.149 0.000 2.265 118 H HA -0.202 4.365 4.556 0.018 0.000 0.295 118 H C 1.951 177.224 175.328 -0.092 0.000 1.084 118 H CA 2.161 58.151 56.048 -0.098 0.000 1.261 118 H CB -0.637 29.063 29.762 -0.104 0.000 1.360 118 H HN 0.267 nan 8.280 nan 0.000 0.487 119 L N 0.235 121.442 121.223 -0.027 0.000 2.103 119 L HA -0.207 4.144 4.340 0.018 0.000 0.215 119 L C 1.772 178.623 176.870 -0.033 0.000 1.080 119 L CA 1.490 56.266 54.840 -0.108 0.000 0.764 119 L CB -0.586 41.350 42.059 -0.205 0.000 0.890 119 L HN 0.276 nan 8.230 nan 0.000 0.435 120 I N -1.090 119.451 120.570 -0.047 0.000 2.162 120 I HA -0.186 3.995 4.170 0.018 0.000 0.238 120 I C 2.439 178.554 176.117 -0.003 0.000 1.076 120 I CA 1.472 62.755 61.300 -0.029 0.000 1.353 120 I CB -1.472 36.493 38.000 -0.059 0.000 1.063 120 I HN 0.224 nan 8.210 nan 0.000 0.408 121 S N 1.302 116.986 115.700 -0.026 0.000 2.440 121 S HA -0.183 4.298 4.470 0.018 0.000 0.240 121 S C 2.102 176.727 174.600 0.042 0.000 1.014 121 S CA 1.510 59.700 58.200 -0.017 0.000 0.980 121 S CB -0.538 62.615 63.200 -0.078 0.000 0.775 121 S HN 0.657 nan 8.310 nan 0.000 0.499 122 S N 2.242 117.994 115.700 0.085 0.000 2.383 122 S HA 0.029 4.510 4.470 0.018 0.000 0.227 122 S C 2.021 176.715 174.600 0.158 0.000 1.026 122 S CA 0.764 59.064 58.200 0.167 0.000 0.981 122 S CB -0.520 62.863 63.200 0.305 0.000 0.818 122 S HN 0.531 nan 8.310 nan 0.000 0.472 123 A N 1.558 124.456 122.820 0.131 0.000 1.898 123 A HA 0.119 4.450 4.320 0.018 0.000 0.216 123 A C 2.421 180.067 177.584 0.104 0.000 1.181 123 A CA 1.539 53.642 52.037 0.111 0.000 0.620 123 A CB -1.130 17.910 19.000 0.066 0.000 0.819 123 A HN 0.464 nan 8.150 nan 0.000 0.442 124 V N 0.151 120.104 119.914 0.065 0.000 2.255 124 V HA -0.285 3.846 4.120 0.018 0.000 0.247 124 V C 2.578 178.763 176.094 0.151 0.000 1.051 124 V CA 2.080 64.420 62.300 0.068 0.000 1.018 124 V CB -0.918 30.921 31.823 0.028 0.000 0.641 124 V HN 0.558 nan 8.190 nan 0.000 0.445 125 L N 0.398 121.696 121.223 0.126 0.000 1.989 125 L HA -0.119 4.232 4.340 0.018 0.000 0.211 125 L C 2.722 179.690 176.870 0.162 0.000 1.071 125 L CA 1.925 56.849 54.840 0.140 0.000 0.749 125 L CB -1.260 40.869 42.059 0.117 0.000 0.890 125 L HN 0.489 nan 8.230 nan 0.000 0.431 126 G N -0.572 108.317 108.800 0.149 0.000 2.503 126 G HA2 -0.360 3.611 3.960 0.018 0.000 0.221 126 G HA3 -0.360 3.611 3.960 0.018 0.000 0.221 126 G C 1.426 176.429 174.900 0.172 0.000 1.131 126 G CA 0.878 46.056 45.100 0.130 0.000 0.756 126 G HN 0.239 nan 8.290 nan 0.000 0.572 127 F N 2.204 122.182 119.950 0.046 0.000 2.026 127 F HA -0.009 4.529 4.527 0.018 0.000 0.296 127 F C 2.742 178.589 175.800 0.080 0.000 1.133 127 F CA 1.857 59.883 58.000 0.044 0.000 1.188 127 F CB -0.827 38.185 39.000 0.019 0.000 0.968 127 F HN 0.130 nan 8.300 nan 0.000 0.476 128 G N -0.593 108.327 108.800 0.200 0.000 2.505 128 G HA2 -0.285 3.686 3.960 0.018 0.000 0.220 128 G HA3 -0.285 3.686 3.960 0.018 0.000 0.220 128 G C 1.905 176.879 174.900 0.124 0.000 1.145 128 G CA 1.013 46.195 45.100 0.138 0.000 0.761 128 G HN 0.716 nan 8.290 nan 0.000 0.571 129 G N 0.565 109.439 108.800 0.124 0.000 2.552 129 G HA2 -0.213 3.758 3.960 0.018 0.000 0.216 129 G HA3 -0.213 3.758 3.960 0.018 0.000 0.216 129 G C 1.813 176.732 174.900 0.031 0.000 1.240 129 G CA 1.768 46.930 45.100 0.102 0.000 0.796 129 G HN 0.349 nan 8.290 nan 0.000 0.568 130 V N 0.466 120.376 119.914 -0.006 0.000 2.278 130 V HA -0.304 3.827 4.120 0.018 0.000 0.251 130 V C 2.340 178.369 176.094 -0.107 0.000 1.062 130 V CA 2.265 64.533 62.300 -0.053 0.000 1.038 130 V CB -0.914 30.873 31.823 -0.059 0.000 0.646 130 V HN 0.514 nan 8.190 nan 0.000 0.447 131 Y N 1.020 121.152 120.300 -0.280 0.000 2.049 131 Y HA -0.287 4.274 4.550 0.019 0.000 0.277 131 Y C 2.716 178.494 175.900 -0.202 0.000 1.143 131 Y CA 2.157 60.050 58.100 -0.344 0.000 1.115 131 Y CB -0.940 37.192 38.460 -0.548 0.000 0.975 131 Y HN 0.331 nan 8.280 nan 0.000 0.487 132 H N -0.215 118.482 119.070 -0.622 0.000 2.518 132 H HA -0.003 4.564 4.556 0.018 0.000 0.292 132 H C 1.944 177.073 175.328 -0.331 0.000 1.068 132 H CA 1.080 56.783 56.048 -0.574 0.000 1.275 132 H CB -0.375 29.247 29.762 -0.233 0.000 1.375 132 H HN 0.529 nan 8.280 nan 0.000 0.563 133 A N 0.208 122.957 122.820 -0.119 0.000 2.252 133 A HA 0.183 4.514 4.320 0.018 0.000 0.213 133 A C 1.924 179.456 177.584 -0.086 0.000 1.188 133 A CA 0.303 52.299 52.037 -0.067 0.000 0.863 133 A CB 0.135 19.123 19.000 -0.020 0.000 0.893 133 A HN 0.440 nan 8.150 nan 0.000 0.495 134 I N -6.840 113.651 120.570 -0.133 0.000 4.670 134 I HA 0.426 4.607 4.170 0.018 0.000 0.339 134 I C 1.307 177.366 176.117 -0.096 0.000 1.310 134 I CA -0.087 61.158 61.300 -0.092 0.000 1.288 134 I CB 0.446 38.411 38.000 -0.058 0.000 1.427 134 I HN 0.041 nan 8.210 nan 0.000 0.494 135 R N 2.350 122.749 120.500 -0.169 0.000 3.007 135 R HA 0.401 4.752 4.340 0.018 0.000 0.162 135 R C 1.268 177.482 176.300 -0.143 0.000 1.083 135 R CA 1.096 57.144 56.100 -0.088 0.000 1.093 135 R CB -0.454 29.890 30.300 0.073 0.000 1.305 135 R HN 0.290 nan 8.270 nan 0.000 0.511 136 G N 2.875 111.386 108.800 -0.482 0.000 2.714 136 G HA2 0.014 3.985 3.960 0.018 0.000 0.278 136 G HA3 0.014 3.985 3.960 0.018 0.000 0.278 136 G C -2.040 172.778 174.900 -0.136 0.000 1.288 136 G CA -0.472 44.418 45.100 -0.350 0.000 1.027 136 G HN 0.277 nan 8.290 nan 0.000 0.607 137 P HA 0.021 nan 4.420 nan 0.000 0.262 137 P C 0.192 177.467 177.300 -0.041 0.000 1.182 137 P CA 0.300 63.392 63.100 -0.014 0.000 0.761 137 P CB 1.063 32.775 31.700 0.020 0.000 0.795 138 E N 1.381 121.558 120.200 -0.038 0.000 2.427 138 E HA -0.048 4.313 4.350 0.018 0.000 0.196 138 E C 0.273 176.845 176.600 -0.047 0.000 1.028 138 E CA 0.477 56.853 56.400 -0.040 0.000 0.864 138 E CB 0.399 30.081 29.700 -0.030 0.000 0.813 138 E HN 0.469 nan 8.360 nan 0.000 0.514 139 T N -1.533 112.990 114.554 -0.051 0.000 2.883 139 T HA 0.392 4.753 4.350 0.018 0.000 0.296 139 T C 0.315 174.973 174.700 -0.069 0.000 1.117 139 T CA -0.793 61.260 62.100 -0.079 0.000 1.006 139 T CB 1.388 70.210 68.868 -0.076 0.000 1.191 139 T HN 0.059 nan 8.240 nan 0.000 0.508 140 L N 1.003 122.166 121.223 -0.101 0.000 2.526 140 L HA 0.232 4.583 4.340 0.018 0.000 0.210 140 L C 2.306 179.162 176.870 -0.024 0.000 1.048 140 L CA 0.195 55.009 54.840 -0.044 0.000 0.852 140 L CB -0.418 41.624 42.059 -0.028 0.000 1.128 140 L HN 0.597 nan 8.230 nan 0.000 0.482 141 E N 0.821 120.970 120.200 -0.085 0.000 2.245 141 E HA -0.352 4.009 4.350 0.018 0.000 0.217 141 E C 1.768 178.361 176.600 -0.011 0.000 1.069 141 E CA 2.272 58.635 56.400 -0.062 0.000 0.877 141 E CB -0.166 29.472 29.700 -0.102 0.000 0.757 141 E HN 0.491 nan 8.360 nan 0.000 0.464 142 E N -1.483 118.712 120.200 -0.008 0.000 2.102 142 E HA -0.092 4.269 4.350 0.018 0.000 0.190 142 E C 1.963 178.586 176.600 0.038 0.000 0.971 142 E CA 0.708 57.115 56.400 0.011 0.000 0.821 142 E CB -0.113 29.588 29.700 0.001 0.000 0.777 142 E HN 0.513 nan 8.360 nan 0.000 0.460 143 Y N 0.247 120.574 120.300 0.046 0.000 2.665 143 Y HA 0.275 4.836 4.550 0.018 0.000 0.320 143 Y C 0.532 176.505 175.900 0.123 0.000 1.204 143 Y CA 0.835 58.979 58.100 0.073 0.000 1.315 143 Y CB -0.267 38.234 38.460 0.069 0.000 1.033 143 Y HN 0.070 nan 8.280 nan 0.000 0.509 144 S N -1.456 114.323 115.700 0.132 0.000 2.885 144 S HA 0.079 4.560 4.470 0.018 0.000 0.297 144 S C 0.491 175.196 174.600 0.174 0.000 0.528 144 S CA 0.093 58.413 58.200 0.201 0.000 0.597 144 S CB -0.359 63.065 63.200 0.373 0.000 0.841 144 S HN 0.910 nan 8.310 nan 0.000 0.641 145 S N 3.310 119.083 115.700 0.122 0.000 2.481 145 S HA 0.026 4.507 4.470 0.018 0.000 0.231 145 S C 1.409 176.064 174.600 0.091 0.000 0.996 145 S CA 1.330 59.578 58.200 0.079 0.000 0.942 145 S CB -0.378 62.853 63.200 0.053 0.000 0.768 145 S HN 0.755 nan 8.310 nan 0.000 0.520 146 F N 1.187 121.085 119.950 -0.085 0.000 2.163 146 F HA 0.127 4.665 4.527 0.019 0.000 0.297 146 F C 1.236 176.835 175.800 -0.336 0.000 1.094 146 F CA 1.167 59.008 58.000 -0.265 0.000 1.290 146 F CB -0.479 38.234 39.000 -0.477 0.000 1.017 146 F HN 0.275 nan 8.300 nan 0.000 0.483 147 F N 0.579 120.468 119.950 -0.101 0.000 2.262 147 F HA 0.286 4.824 4.527 0.018 0.000 0.292 147 F C 2.026 177.792 175.800 -0.057 0.000 1.081 147 F CA 0.409 58.293 58.000 -0.194 0.000 1.355 147 F CB -1.401 37.556 39.000 -0.071 0.000 1.069 147 F HN -0.091 nan 8.300 nan 0.000 0.506 148 G N -0.325 108.549 108.800 0.124 0.000 2.562 148 G HA2 0.231 4.202 3.960 0.018 0.000 0.233 148 G HA3 0.231 4.202 3.960 0.018 0.000 0.233 148 G C -1.165 173.720 174.900 -0.026 0.000 1.266 148 G CA 0.141 45.228 45.100 -0.021 0.000 0.852 148 G HN 0.377 nan 8.290 nan 0.000 0.581 149 Y N -1.618 118.562 120.300 -0.201 0.000 2.638 149 Y HA 0.667 5.228 4.550 0.018 0.000 0.335 149 Y C -1.191 174.535 175.900 -0.289 0.000 1.155 149 Y CA -1.853 56.095 58.100 -0.253 0.000 1.046 149 Y CB 1.752 40.011 38.460 -0.334 0.000 1.303 149 Y HN 0.430 nan 8.280 nan 0.000 0.460 150 D N 1.135 121.493 120.400 -0.070 0.000 2.481 150 D HA 0.154 4.805 4.640 0.018 0.000 0.246 150 D C -0.197 176.182 176.300 0.132 0.000 1.109 150 D CA -0.556 53.404 54.000 -0.068 0.000 0.845 150 D CB 0.910 41.701 40.800 -0.015 0.000 1.160 150 D HN 0.855 nan 8.370 nan 0.000 0.534 151 W N 3.270 124.730 121.300 0.267 0.000 2.290 151 W HA -0.207 4.465 4.660 0.021 0.000 0.323 151 W C 2.037 178.792 176.519 0.392 0.000 1.260 151 W CA 0.586 58.160 57.345 0.380 0.000 1.266 151 W CB 0.072 29.730 29.460 0.330 0.000 1.149 151 W HN 0.334 nan 8.180 nan 0.000 0.482 152 K N -0.075 120.617 120.400 0.488 0.000 2.555 152 K HA -0.094 4.238 4.320 0.018 0.000 0.193 152 K C 0.308 177.013 176.600 0.175 0.000 1.032 152 K CA 0.422 56.918 56.287 0.347 0.000 1.004 152 K CB -0.285 32.346 32.500 0.218 0.000 0.804 152 K HN -0.069 nan 8.250 nan 0.000 0.496 153 D N 2.258 122.751 120.400 0.154 0.000 2.545 153 D HA 0.008 4.659 4.640 0.018 0.000 0.227 153 D C 0.414 176.716 176.300 0.003 0.000 1.150 153 D CA 0.187 54.211 54.000 0.040 0.000 1.046 153 D CB 0.219 41.034 40.800 0.025 0.000 1.098 153 D HN 0.019 nan 8.370 nan 0.000 0.502 154 K N 1.239 121.592 120.400 -0.079 0.000 2.242 154 K HA -0.229 4.102 4.320 0.018 0.000 0.206 154 K C 1.295 177.832 176.600 -0.105 0.000 1.045 154 K CA 1.316 57.509 56.287 -0.157 0.000 0.930 154 K CB 0.099 32.350 32.500 -0.414 0.000 0.726 154 K HN 0.475 nan 8.250 nan 0.000 0.462 155 N N 0.226 118.866 118.700 -0.100 0.000 2.278 155 N HA -0.059 4.692 4.740 0.018 0.000 0.181 155 N C 1.656 177.097 175.510 -0.116 0.000 1.023 155 N CA 0.390 53.380 53.050 -0.101 0.000 0.862 155 N CB 0.097 38.528 38.487 -0.094 0.000 1.003 155 N HN 0.070 nan 8.380 nan 0.000 0.431 156 K N 0.485 120.828 120.400 -0.096 0.000 2.063 156 K HA -0.105 4.226 4.320 0.018 0.000 0.208 156 K C 1.944 178.442 176.600 -0.171 0.000 1.048 156 K CA 1.173 57.389 56.287 -0.118 0.000 0.928 156 K CB 0.060 32.521 32.500 -0.064 0.000 0.713 156 K HN 0.131 nan 8.250 nan 0.000 0.442 157 M N -0.119 119.402 119.600 -0.131 0.000 2.066 157 M HA -0.177 4.315 4.480 0.018 0.000 0.259 157 M C 2.467 178.636 176.300 -0.219 0.000 1.074 157 M CA 1.831 57.025 55.300 -0.176 0.000 1.114 157 M CB -1.534 30.976 32.600 -0.150 0.000 1.306 157 M HN 0.163 nan 8.290 nan 0.000 0.411 158 T N 0.209 114.659 114.554 -0.174 0.000 2.822 158 T HA -0.146 4.215 4.350 0.018 0.000 0.270 158 T C 1.616 176.187 174.700 -0.216 0.000 1.064 158 T CA 2.167 64.153 62.100 -0.189 0.000 1.131 158 T CB -0.120 68.714 68.868 -0.058 0.000 0.858 158 T HN 0.459 nan 8.240 nan 0.000 0.483 159 T N 1.460 115.843 114.554 -0.285 0.000 2.814 159 T HA 0.176 4.537 4.350 0.018 0.000 0.254 159 T C 1.896 176.107 174.700 -0.815 0.000 1.037 159 T CA 1.121 62.921 62.100 -0.500 0.000 1.143 159 T CB -0.242 68.342 68.868 -0.474 0.000 0.866 159 T HN 0.398 nan 8.240 nan 0.000 0.431 160 I N 1.396 121.619 120.570 -0.579 0.000 2.208 160 I HA -0.157 4.024 4.170 0.018 0.000 0.245 160 I C 2.407 178.248 176.117 -0.461 0.000 1.097 160 I CA 0.951 61.977 61.300 -0.458 0.000 1.363 160 I CB -0.532 37.269 38.000 -0.331 0.000 1.051 160 I HN 0.157 nan 8.210 nan 0.000 0.413 161 L N 1.542 122.575 121.223 -0.317 0.000 2.042 161 L HA -0.106 4.245 4.340 0.018 0.000 0.210 161 L C 2.336 179.146 176.870 -0.100 0.000 1.076 161 L CA 2.352 57.090 54.840 -0.170 0.000 0.749 161 L CB -1.251 40.669 42.059 -0.232 0.000 0.893 161 L HN 0.174 nan 8.230 nan 0.000 0.432 162 G N -1.170 107.529 108.800 -0.168 0.000 2.422 162 G HA2 -0.269 3.702 3.960 0.018 0.000 0.218 162 G HA3 -0.269 3.702 3.960 0.018 0.000 0.218 162 G C 1.312 176.219 174.900 0.012 0.000 1.146 162 G CA 0.930 46.009 45.100 -0.035 0.000 0.769 162 G HN 0.423 nan 8.290 nan 0.000 0.547 163 F N 0.802 120.717 119.950 -0.058 0.000 2.075 163 F HA 0.045 4.583 4.527 0.018 0.000 0.297 163 F C 2.618 178.454 175.800 0.061 0.000 1.113 163 F CA 1.209 59.184 58.000 -0.042 0.000 1.218 163 F CB -1.251 37.649 39.000 -0.167 0.000 0.984 163 F HN 0.282 nan 8.300 nan 0.000 0.472 164 H N -0.772 118.447 119.070 0.248 0.000 2.421 164 H HA -0.114 4.453 4.556 0.018 0.000 0.298 164 H C 2.202 177.608 175.328 0.131 0.000 1.087 164 H CA 0.807 56.947 56.048 0.153 0.000 1.330 164 H CB -0.287 29.535 29.762 0.101 0.000 1.388 164 H HN 0.175 nan 8.280 nan 0.000 0.526 165 L N 0.346 121.715 121.223 0.244 0.000 2.362 165 L HA -0.136 4.215 4.340 0.018 0.000 0.219 165 L C 1.761 178.739 176.870 0.179 0.000 1.134 165 L CA 0.731 55.687 54.840 0.193 0.000 0.807 165 L CB 0.012 42.188 42.059 0.196 0.000 0.927 165 L HN 0.353 nan 8.230 nan 0.000 0.447 166 I N -2.553 118.134 120.570 0.195 0.000 2.628 166 I HA -0.139 4.042 4.170 0.018 0.000 0.255 166 I C 2.254 178.466 176.117 0.158 0.000 1.119 166 I CA 0.247 61.650 61.300 0.172 0.000 1.448 166 I CB -0.098 38.014 38.000 0.187 0.000 1.133 166 I HN -0.122 nan 8.210 nan 0.000 0.438 167 V N 1.504 121.527 119.914 0.180 0.000 2.332 167 V HA -0.283 3.848 4.120 0.018 0.000 0.248 167 V C 2.424 178.593 176.094 0.125 0.000 1.055 167 V CA 1.874 64.264 62.300 0.151 0.000 1.038 167 V CB -0.408 31.520 31.823 0.175 0.000 0.651 167 V HN 0.363 nan 8.190 nan 0.000 0.450 168 L N -0.135 121.168 121.223 0.133 0.000 2.093 168 L HA -0.044 4.307 4.340 0.018 0.000 0.208 168 L C 2.586 179.525 176.870 0.114 0.000 1.085 168 L CA 1.525 56.434 54.840 0.115 0.000 0.755 168 L CB -0.992 41.137 42.059 0.117 0.000 0.904 168 L HN 0.470 nan 8.230 nan 0.000 0.435 169 G N 0.430 109.303 108.800 0.120 0.000 2.418 169 G HA2 -0.217 3.754 3.960 0.018 0.000 0.217 169 G HA3 -0.217 3.754 3.960 0.018 0.000 0.217 169 G C 1.549 176.509 174.900 0.101 0.000 1.158 169 G CA 0.673 45.842 45.100 0.114 0.000 0.771 169 G HN 0.300 nan 8.290 nan 0.000 0.545 170 I N 1.345 121.973 120.570 0.097 0.000 2.226 170 I HA -0.101 4.080 4.170 0.018 0.000 0.245 170 I C 3.105 179.265 176.117 0.072 0.000 1.100 170 I CA 1.012 62.360 61.300 0.081 0.000 1.374 170 I CB -0.694 37.353 38.000 0.077 0.000 1.057 170 I HN 0.225 nan 8.210 nan 0.000 0.413 171 G N 0.868 109.714 108.800 0.076 0.000 2.476 171 G HA2 -0.289 3.682 3.960 0.018 0.000 0.218 171 G HA3 -0.289 3.682 3.960 0.018 0.000 0.218 171 G C 1.875 176.815 174.900 0.067 0.000 1.164 171 G CA 0.942 46.082 45.100 0.067 0.000 0.768 171 G HN 0.509 nan 8.290 nan 0.000 0.560 172 A N 0.251 123.132 122.820 0.101 0.000 2.024 172 A HA 0.088 4.419 4.320 0.018 0.000 0.220 172 A C 2.379 180.022 177.584 0.099 0.000 1.164 172 A CA 1.344 53.470 52.037 0.148 0.000 0.643 172 A CB -0.278 18.831 19.000 0.182 0.000 0.806 172 A HN 0.400 nan 8.150 nan 0.000 0.451 173 L N -1.257 120.010 121.223 0.073 0.000 2.307 173 L HA 0.086 4.437 4.340 0.018 0.000 0.211 173 L C 2.308 179.191 176.870 0.022 0.000 1.099 173 L CA 0.234 55.107 54.840 0.054 0.000 0.816 173 L CB -0.324 41.776 42.059 0.068 0.000 0.952 173 L HN 0.369 nan 8.230 nan 0.000 0.455 174 L N 0.100 121.330 121.223 0.011 0.000 2.265 174 L HA -0.215 4.136 4.340 0.018 0.000 0.215 174 L C 2.346 179.173 176.870 -0.070 0.000 1.117 174 L CA 0.954 55.778 54.840 -0.026 0.000 0.782 174 L CB 0.132 42.184 42.059 -0.012 0.000 0.914 174 L HN 0.313 nan 8.230 nan 0.000 0.441 175 L N -1.281 119.890 121.223 -0.085 0.000 2.130 175 L HA -0.055 4.296 4.340 0.018 0.000 0.200 175 L C 2.292 179.065 176.870 -0.161 0.000 1.075 175 L CA 1.395 56.137 54.840 -0.163 0.000 0.768 175 L CB -0.450 41.441 42.059 -0.281 0.000 0.933 175 L HN -0.081 nan 8.230 nan 0.000 0.451 176 V N 0.870 120.713 119.914 -0.119 0.000 2.439 176 V HA -0.346 3.785 4.120 0.018 0.000 0.253 176 V C 2.784 178.768 176.094 -0.183 0.000 1.074 176 V CA 1.715 63.944 62.300 -0.118 0.000 1.076 176 V CB -1.792 30.005 31.823 -0.045 0.000 0.664 176 V HN 0.617 nan 8.190 nan 0.000 0.461 177 A N 0.362 123.128 122.820 -0.090 0.000 1.854 177 A HA -0.186 4.145 4.320 0.018 0.000 0.214 177 A C 2.237 179.843 177.584 0.036 0.000 1.192 177 A CA 1.898 53.945 52.037 0.018 0.000 0.611 177 A CB -0.534 18.561 19.000 0.158 0.000 0.832 177 A HN 0.457 nan 8.150 nan 0.000 0.442 178 K N 0.497 120.865 120.400 -0.053 0.000 2.113 178 K HA -0.106 4.225 4.320 0.018 0.000 0.208 178 K C 1.824 178.377 176.600 -0.080 0.000 1.047 178 K CA 2.006 58.258 56.287 -0.058 0.000 0.928 178 K CB -0.548 31.816 32.500 -0.227 0.000 0.716 178 K HN 0.353 nan 8.250 nan 0.000 0.446 179 A N -0.003 122.725 122.820 -0.154 0.000 1.898 179 A HA 0.008 4.339 4.320 0.018 0.000 0.214 179 A C 2.151 179.620 177.584 -0.191 0.000 1.183 179 A CA 1.539 53.476 52.037 -0.166 0.000 0.622 179 A CB -0.313 18.587 19.000 -0.168 0.000 0.824 179 A HN 0.370 nan 8.150 nan 0.000 0.444 180 M N -2.120 117.267 119.600 -0.354 0.000 2.334 180 M HA 0.128 4.619 4.480 0.018 0.000 0.266 180 M C 1.359 177.388 176.300 -0.452 0.000 1.082 180 M CA 1.107 56.087 55.300 -0.534 0.000 1.141 180 M CB -0.050 31.985 32.600 -0.942 0.000 1.380 180 M HN 0.453 nan 8.290 nan 0.000 0.440 181 F N -1.502 118.505 119.950 0.095 0.000 2.532 181 F HA 0.237 4.775 4.527 0.019 0.000 0.278 181 F C 1.595 177.372 175.800 -0.037 0.000 0.975 181 F CA -0.196 57.827 58.000 0.037 0.000 1.292 181 F CB -0.909 38.143 39.000 0.086 0.000 1.112 181 F HN -0.136 nan 8.300 nan 0.000 0.703 182 F N 0.230 120.267 119.950 0.146 0.000 2.802 182 F HA 0.323 4.862 4.527 0.019 0.000 0.300 182 F C 1.792 177.599 175.800 0.012 0.000 1.168 182 F CA 1.002 59.052 58.000 0.084 0.000 1.433 182 F CB -0.165 38.887 39.000 0.087 0.000 1.115 182 F HN 0.217 nan 8.300 nan 0.000 0.582 183 G N -1.309 107.542 108.800 0.084 0.000 3.819 183 G HA2 0.317 4.288 3.960 0.018 0.000 0.210 183 G HA3 0.317 4.288 3.960 0.018 0.000 0.210 183 G C 0.477 175.350 174.900 -0.045 0.000 1.018 183 G CA -0.122 44.984 45.100 0.009 0.000 0.882 183 G HN 0.775 nan 8.290 nan 0.000 0.377 184 G N -0.691 108.056 108.800 -0.089 0.000 2.342 184 G HA2 0.393 4.364 3.960 0.018 0.000 0.220 184 G HA3 0.393 4.364 3.960 0.018 0.000 0.220 184 G C -1.078 173.743 174.900 -0.132 0.000 1.243 184 G CA -0.226 44.816 45.100 -0.096 0.000 1.083 184 G HN 1.193 nan 8.290 nan 0.000 0.500 185 L N -1.401 119.774 121.223 -0.079 0.000 2.491 185 L HA 0.573 4.924 4.340 0.018 0.000 0.254 185 L C -0.888 176.014 176.870 0.053 0.000 1.048 185 L CA -1.082 53.735 54.840 -0.040 0.000 0.855 185 L CB 2.259 44.294 42.059 -0.041 0.000 1.466 185 L HN 0.719 nan 8.230 nan 0.000 0.409 186 Y N 1.462 121.798 120.300 0.059 0.000 2.486 186 Y HA 0.205 4.766 4.550 0.018 0.000 0.348 186 Y C -0.310 175.666 175.900 0.127 0.000 1.000 186 Y CA -0.217 57.974 58.100 0.151 0.000 1.253 186 Y CB 0.594 39.268 38.460 0.357 0.000 1.140 186 Y HN 0.458 nan 8.280 nan 0.000 0.526 187 D N 3.923 124.120 120.400 -0.339 0.000 2.373 187 D HA 0.097 4.748 4.640 0.018 0.000 0.227 187 D C 0.942 177.035 176.300 -0.345 0.000 1.091 187 D CA -0.142 53.766 54.000 -0.153 0.000 0.840 187 D CB 1.209 41.974 40.800 -0.059 0.000 1.060 187 D HN 0.660 nan 8.370 nan 0.000 0.502 188 T N 0.568 115.047 114.554 -0.125 0.000 3.023 188 T HA -0.078 4.283 4.350 0.018 0.000 0.266 188 T C 1.344 175.947 174.700 -0.161 0.000 1.093 188 T CA 0.358 62.388 62.100 -0.118 0.000 1.129 188 T CB -0.351 68.453 68.868 -0.107 0.000 0.899 188 T HN 0.533 nan 8.240 nan 0.000 0.491 189 W N 2.255 123.560 121.300 0.008 0.000 3.180 189 W HA 0.637 5.307 4.660 0.017 0.000 0.254 189 W C 1.287 177.789 176.519 -0.029 0.000 1.318 189 W CA -0.684 56.665 57.345 0.007 0.000 1.608 189 W CB -0.325 29.138 29.460 0.005 0.000 1.124 189 W HN 0.282 nan 8.180 nan 0.000 0.694 190 A N 1.831 124.708 122.820 0.093 0.000 2.600 190 A HA -0.121 4.210 4.320 0.018 0.000 0.244 190 A C -1.179 176.426 177.584 0.035 0.000 1.016 190 A CA -0.325 51.719 52.037 0.011 0.000 0.778 190 A CB -0.097 18.843 19.000 -0.101 0.000 0.920 190 A HN 0.109 nan 8.150 nan 0.000 0.513 191 P HA -0.183 nan 4.420 nan 0.000 0.215 191 P C 1.541 178.843 177.300 0.002 0.000 1.163 191 P CA 2.116 65.234 63.100 0.030 0.000 0.894 191 P CB 0.064 31.773 31.700 0.016 0.000 0.791 192 G N -1.992 106.794 108.800 -0.025 0.000 2.956 192 G HA2 0.356 4.327 3.960 0.018 0.000 0.207 192 G HA3 0.356 4.327 3.960 0.018 0.000 0.207 192 G C 0.413 175.252 174.900 -0.102 0.000 1.162 192 G CA 0.376 45.443 45.100 -0.054 0.000 0.796 192 G HN 0.604 nan 8.290 nan 0.000 0.527 193 G N -1.334 107.411 108.800 -0.091 0.000 3.067 193 G HA2 0.447 4.418 3.960 0.018 0.000 0.686 193 G HA3 0.447 4.418 3.960 0.018 0.000 0.686 193 G C 0.419 175.260 174.900 -0.099 0.000 1.119 193 G CA -0.411 44.607 45.100 -0.135 0.000 0.790 193 G HN 1.388 nan 8.290 nan 0.000 0.605 194 G N 0.697 109.450 108.800 -0.078 0.000 2.909 194 G HA2 0.416 4.387 3.960 0.018 0.000 0.290 194 G HA3 0.416 4.387 3.960 0.018 0.000 0.290 194 G C 0.153 174.928 174.900 -0.209 0.000 0.323 194 G CA 1.783 46.800 45.100 -0.137 0.000 1.187 194 G HN 1.910 nan 8.290 nan 0.000 0.193 195 D N 0.079 120.157 120.400 -0.537 0.000 2.783 195 D HA 0.197 4.848 4.640 0.018 0.000 0.253 195 D C -0.406 175.672 176.300 -0.372 0.000 1.206 195 D CA -0.606 53.207 54.000 -0.311 0.000 0.740 195 D CB 0.840 41.575 40.800 -0.109 0.000 1.313 195 D HN 0.463 nan 8.370 nan 0.000 0.427 196 V N 2.670 122.524 119.914 -0.101 0.000 2.485 196 V HA 0.313 4.444 4.120 0.018 0.000 0.287 196 V C 0.618 176.677 176.094 -0.057 0.000 1.022 196 V CA 0.470 62.751 62.300 -0.032 0.000 1.067 196 V CB 0.457 32.320 31.823 0.067 0.000 0.967 196 V HN 0.409 nan 8.190 nan 0.000 0.479 197 R N 3.382 123.841 120.500 -0.068 0.000 2.686 197 R HA 0.601 4.952 4.340 0.018 0.000 0.283 197 R C -1.478 174.796 176.300 -0.044 0.000 0.978 197 R CA -0.721 55.348 56.100 -0.051 0.000 0.897 197 R CB 2.286 32.553 30.300 -0.056 0.000 1.192 197 R HN 0.508 nan 8.270 nan 0.000 0.457 198 V N 5.706 125.599 119.914 -0.036 0.000 2.408 198 V HA 0.194 4.325 4.120 0.018 0.000 0.267 198 V C 0.156 176.222 176.094 -0.047 0.000 1.047 198 V CA -0.431 61.843 62.300 -0.042 0.000 0.937 198 V CB 0.896 32.703 31.823 -0.026 0.000 0.999 198 V HN 0.542 nan 8.190 nan 0.000 0.472 199 I N 5.447 125.976 120.570 -0.067 0.000 2.379 199 I HA 0.219 4.400 4.170 0.018 0.000 0.290 199 I C 1.056 177.127 176.117 -0.077 0.000 1.063 199 I CA 0.674 61.936 61.300 -0.063 0.000 1.351 199 I CB 1.218 39.178 38.000 -0.067 0.000 1.410 199 I HN 0.761 nan 8.210 nan 0.000 0.505 200 T N 1.426 115.953 114.554 -0.044 0.000 3.516 200 T HA 0.403 4.764 4.350 0.018 0.000 0.245 200 T C 0.188 174.880 174.700 -0.013 0.000 1.077 200 T CA -0.520 61.562 62.100 -0.030 0.000 1.222 200 T CB -0.432 68.434 68.868 -0.004 0.000 1.045 200 T HN 0.528 nan 8.240 nan 0.000 0.585 201 N N 2.162 120.851 118.700 -0.018 0.000 2.971 201 N HA 0.129 4.880 4.740 0.018 0.000 0.193 201 N C -3.226 172.285 175.510 0.000 0.000 1.259 201 N CA -0.465 52.583 53.050 -0.003 0.000 1.656 201 N CB 1.452 39.939 38.487 -0.000 0.000 1.566 201 N HN 0.343 nan 8.380 nan 0.000 0.631 202 P HA 0.059 nan 4.420 nan 0.000 0.267 202 P C -0.170 177.153 177.300 0.037 0.000 1.209 202 P CA 0.358 63.465 63.100 0.011 0.000 0.763 202 P CB 0.436 32.137 31.700 0.001 0.000 0.816 203 T N 4.372 118.954 114.554 0.046 0.000 2.793 203 T HA 0.078 4.439 4.350 0.018 0.000 0.289 203 T C 1.353 176.122 174.700 0.115 0.000 0.956 203 T CA 0.328 62.465 62.100 0.063 0.000 1.177 203 T CB -0.127 68.773 68.868 0.053 0.000 0.897 203 T HN 0.360 nan 8.240 nan 0.000 0.533 204 L N 1.913 123.223 121.223 0.145 0.000 2.731 204 L HA 0.209 4.560 4.340 0.018 0.000 0.240 204 L C 1.181 178.284 176.870 0.388 0.000 1.120 204 L CA -0.141 54.865 54.840 0.276 0.000 0.913 204 L CB 0.390 42.530 42.059 0.135 0.000 1.213 204 L HN 0.548 nan 8.230 nan 0.000 0.515 205 D N 2.509 123.028 120.400 0.197 0.000 2.402 205 D HA -0.029 4.622 4.640 0.018 0.000 0.268 205 D C -1.362 174.993 176.300 0.093 0.000 1.294 205 D CA -1.198 52.893 54.000 0.152 0.000 0.945 205 D CB 1.307 42.150 40.800 0.072 0.000 1.112 205 D HN 0.058 nan 8.370 nan 0.000 0.517 206 P HA -0.224 nan 4.420 nan 0.000 0.216 206 P C 1.543 178.842 177.300 -0.002 0.000 1.153 206 P CA 0.794 63.854 63.100 -0.067 0.000 0.858 206 P CB 0.203 31.989 31.700 0.143 0.000 0.789 207 R N 0.110 120.635 120.500 0.043 0.000 2.140 207 R HA -0.144 4.207 4.340 0.018 0.000 0.250 207 R C 2.014 178.296 176.300 -0.030 0.000 1.150 207 R CA 1.937 58.049 56.100 0.019 0.000 0.966 207 R CB -0.687 29.622 30.300 0.015 0.000 0.869 207 R HN 0.080 nan 8.270 nan 0.000 0.445 208 V N 1.006 120.886 119.914 -0.057 0.000 2.283 208 V HA -0.200 3.931 4.120 0.018 0.000 0.239 208 V C 2.497 178.516 176.094 -0.124 0.000 1.035 208 V CA 1.215 63.451 62.300 -0.105 0.000 1.018 208 V CB -0.385 31.396 31.823 -0.070 0.000 0.658 208 V HN 0.221 nan 8.190 nan 0.000 0.459 209 I N 0.426 120.897 120.570 -0.165 0.000 2.109 209 I HA -0.310 3.871 4.170 0.018 0.000 0.233 209 I C 2.349 178.296 176.117 -0.282 0.000 1.005 209 I CA 2.345 63.471 61.300 -0.290 0.000 1.294 209 I CB -1.458 36.082 38.000 -0.765 0.000 1.005 209 I HN 0.269 nan 8.210 nan 0.000 0.392 210 F N 1.227 121.056 119.950 -0.203 0.000 2.583 210 F HA -0.042 4.496 4.527 0.017 0.000 0.297 210 F C 2.468 178.224 175.800 -0.072 0.000 1.131 210 F CA 0.824 58.729 58.000 -0.158 0.000 1.467 210 F CB -1.496 37.358 39.000 -0.243 0.000 1.097 210 F HN 0.129 nan 8.300 nan 0.000 0.586 211 G N -0.645 108.169 108.800 0.023 0.000 2.440 211 G HA2 -0.318 3.653 3.960 0.018 0.000 0.218 211 G HA3 -0.318 3.653 3.960 0.018 0.000 0.218 211 G C 1.451 176.328 174.900 -0.038 0.000 1.154 211 G CA 0.761 45.831 45.100 -0.051 0.000 0.767 211 G HN 0.305 nan 8.290 nan 0.000 0.552 212 Y N 0.303 120.580 120.300 -0.038 0.000 2.139 212 Y HA -0.130 4.430 4.550 0.017 0.000 0.282 212 Y C 2.729 178.618 175.900 -0.018 0.000 1.179 212 Y CA 1.073 59.133 58.100 -0.066 0.000 1.161 212 Y CB -0.447 37.914 38.460 -0.166 0.000 0.970 212 Y HN 0.093 nan 8.280 nan 0.000 0.511 213 L N -1.348 119.986 121.223 0.184 0.000 2.265 213 L HA -0.173 4.178 4.340 0.018 0.000 0.215 213 L C 1.548 178.686 176.870 0.447 0.000 1.117 213 L CA 1.256 56.291 54.840 0.325 0.000 0.782 213 L CB -0.734 41.487 42.059 0.269 0.000 0.914 213 L HN 0.173 nan 8.230 nan 0.000 0.441 214 L N -1.197 120.180 121.223 0.257 0.000 2.611 214 L HA 0.124 4.475 4.340 0.018 0.000 0.229 214 L C 0.898 177.869 176.870 0.167 0.000 1.137 214 L CA 0.417 55.362 54.840 0.175 0.000 0.901 214 L CB -0.767 41.345 42.059 0.089 0.000 1.098 214 L HN 0.035 nan 8.230 nan 0.000 0.456 215 K N -0.229 120.334 120.400 0.271 0.000 2.218 215 K HA 0.249 4.580 4.320 0.018 0.000 0.276 215 K C 0.581 177.308 176.600 0.212 0.000 1.022 215 K CA -0.137 56.281 56.287 0.219 0.000 0.946 215 K CB 0.960 33.598 32.500 0.230 0.000 1.000 215 K HN 0.005 nan 8.250 nan 0.000 0.468 216 S N 3.024 118.793 115.700 0.115 0.000 2.573 216 S HA 0.114 4.595 4.470 0.018 0.000 0.277 216 S C -1.692 172.923 174.600 0.026 0.000 1.346 216 S CA -1.108 57.139 58.200 0.078 0.000 1.034 216 S CB 0.532 63.818 63.200 0.145 0.000 0.879 216 S HN 0.548 nan 8.310 nan 0.000 0.528 217 P HA 0.226 nan 4.420 nan 0.000 0.268 217 P C -0.240 176.808 177.300 -0.420 0.000 1.329 217 P CA -0.036 62.884 63.100 -0.299 0.000 0.899 217 P CB 0.031 31.402 31.700 -0.548 0.000 1.378 218 F N 1.107 121.015 119.950 -0.070 0.000 2.294 218 F HA 0.517 5.050 4.527 0.010 0.000 0.319 218 F C 1.926 177.672 175.800 -0.089 0.000 1.107 218 F CA -0.172 57.786 58.000 -0.070 0.000 1.094 218 F CB -0.637 38.334 39.000 -0.048 0.000 1.508 218 F HN -0.210 nan 8.300 nan 0.000 0.506 219 G N -0.133 108.770 108.800 0.172 0.000 2.353 219 G HA2 0.370 4.341 3.960 0.018 0.000 0.239 219 G HA3 0.370 4.341 3.960 0.018 0.000 0.239 219 G C 0.644 175.526 174.900 -0.031 0.000 1.295 219 G CA 0.259 45.376 45.100 0.027 0.000 0.884 219 G HN 1.190 nan 8.290 nan 0.000 0.537 220 G N 1.984 110.705 108.800 -0.133 0.000 4.269 220 G HA2 -0.269 3.702 3.960 0.018 0.000 0.290 220 G HA3 -0.269 3.702 3.960 0.018 0.000 0.290 220 G C 0.349 175.190 174.900 -0.099 0.000 1.570 220 G CA 0.190 45.188 45.100 -0.169 0.000 1.072 220 G HN 0.865 nan 8.290 nan 0.000 0.681 221 E N 2.898 123.076 120.200 -0.038 0.000 2.383 221 E HA 0.375 4.736 4.350 0.018 0.000 0.257 221 E C 1.071 177.677 176.600 0.009 0.000 1.079 221 E CA 0.704 57.104 56.400 -0.001 0.000 0.934 221 E CB 0.517 30.238 29.700 0.035 0.000 0.978 221 E HN 0.876 nan 8.360 nan 0.000 0.462 222 G N 2.495 111.298 108.800 0.005 0.000 3.233 222 G HA2 0.062 4.033 3.960 0.018 0.000 0.234 222 G HA3 0.062 4.033 3.960 0.018 0.000 0.234 222 G C 0.150 175.138 174.900 0.148 0.000 1.137 222 G CA -0.160 44.932 45.100 -0.014 0.000 0.763 222 G HN 0.623 nan 8.290 nan 0.000 0.549 223 W N -0.545 120.739 121.300 -0.028 0.000 3.662 223 W HA -0.333 4.343 4.660 0.025 0.000 0.320 223 W C 1.522 178.086 176.519 0.074 0.000 0.078 223 W CA 0.405 57.767 57.345 0.029 0.000 0.451 223 W CB -1.237 28.212 29.460 -0.019 0.000 1.043 223 W HN 0.080 nan 8.180 nan 0.000 0.436 224 I N 0.632 120.919 120.570 -0.472 0.000 2.185 224 I HA -0.345 3.837 4.170 0.018 0.000 0.246 224 I C 1.804 177.722 176.117 -0.333 0.000 1.088 224 I CA 2.170 63.169 61.300 -0.501 0.000 1.347 224 I CB -1.292 36.332 38.000 -0.627 0.000 1.041 224 I HN 0.323 nan 8.210 nan 0.000 0.415 225 V N 0.973 120.615 119.914 -0.453 0.000 3.241 225 V HA -0.163 3.968 4.120 0.018 0.000 0.269 225 V C 2.268 178.152 176.094 -0.350 0.000 1.151 225 V CA 1.727 63.519 62.300 -0.847 0.000 1.158 225 V CB -1.038 30.391 31.823 -0.656 0.000 0.764 225 V HN 0.605 nan 8.190 nan 0.000 0.508 226 S N -0.796 114.831 115.700 -0.121 0.000 2.603 226 S HA 0.098 4.579 4.470 0.018 0.000 0.220 226 S C 0.665 175.328 174.600 0.104 0.000 0.967 226 S CA -0.257 57.955 58.200 0.019 0.000 0.920 226 S CB -0.633 62.622 63.200 0.091 0.000 0.773 226 S HN 0.284 nan 8.310 nan 0.000 0.529 227 V N 4.047 123.944 119.914 -0.028 0.000 2.644 227 V HA 0.062 4.193 4.120 0.018 0.000 0.305 227 V C 0.908 177.049 176.094 0.079 0.000 1.053 227 V CA 0.647 62.897 62.300 -0.083 0.000 1.186 227 V CB -0.491 31.223 31.823 -0.182 0.000 0.895 227 V HN 0.865 nan 8.190 nan 0.000 0.490 228 N N 1.867 120.616 118.700 0.082 0.000 2.307 228 N HA 0.142 4.893 4.740 0.018 0.000 0.248 228 N C -0.426 175.045 175.510 -0.065 0.000 1.322 228 N CA -0.575 52.510 53.050 0.059 0.000 0.861 228 N CB 0.460 38.902 38.487 -0.075 0.000 1.303 228 N HN 0.744 nan 8.380 nan 0.000 0.498 229 N N 0.032 118.740 118.700 0.012 0.000 2.504 229 N HA 0.128 4.879 4.740 0.018 0.000 0.268 229 N C -0.279 175.264 175.510 0.054 0.000 1.184 229 N CA -0.707 52.339 53.050 -0.007 0.000 0.875 229 N CB 0.970 39.395 38.487 -0.103 0.000 1.630 229 N HN -0.065 nan 8.380 nan 0.000 0.486 230 L N 0.492 121.758 121.223 0.072 0.000 2.201 230 L HA -0.111 4.240 4.340 0.018 0.000 0.212 230 L C 1.757 178.641 176.870 0.023 0.000 1.105 230 L CA 1.294 56.164 54.840 0.050 0.000 0.775 230 L CB -0.278 41.807 42.059 0.043 0.000 0.913 230 L HN 0.599 nan 8.230 nan 0.000 0.440 231 E N 0.572 120.781 120.200 0.015 0.000 2.038 231 E HA -0.225 4.136 4.350 0.018 0.000 0.195 231 E C 1.721 178.338 176.600 0.027 0.000 1.000 231 E CA 1.631 58.039 56.400 0.012 0.000 0.803 231 E CB -0.261 29.443 29.700 0.008 0.000 0.750 231 E HN 0.434 nan 8.360 nan 0.000 0.448 232 D N -0.503 119.918 120.400 0.035 0.000 2.097 232 D HA -0.127 4.524 4.640 0.018 0.000 0.195 232 D C 1.945 178.249 176.300 0.006 0.000 0.989 232 D CA 1.118 55.142 54.000 0.041 0.000 0.827 232 D CB -0.260 40.596 40.800 0.093 0.000 0.966 232 D HN -0.007 nan 8.370 nan 0.000 0.456 233 V N 0.462 120.385 119.914 0.014 0.000 2.231 233 V HA -0.260 3.871 4.120 0.018 0.000 0.248 233 V C 2.518 178.709 176.094 0.161 0.000 1.054 233 V CA 1.412 63.753 62.300 0.068 0.000 1.015 233 V CB -0.728 31.132 31.823 0.062 0.000 0.638 233 V HN 0.107 nan 8.190 nan 0.000 0.444 234 V N 0.789 120.747 119.914 0.073 0.000 2.261 234 V HA -0.193 3.938 4.120 0.018 0.000 0.246 234 V C 2.656 178.797 176.094 0.078 0.000 1.047 234 V CA 2.280 64.607 62.300 0.046 0.000 1.015 234 V CB -1.609 30.198 31.823 -0.026 0.000 0.642 234 V HN 0.626 nan 8.190 nan 0.000 0.446 235 G N 0.217 109.053 108.800 0.061 0.000 2.514 235 G HA2 -0.232 3.739 3.960 0.018 0.000 0.217 235 G HA3 -0.232 3.739 3.960 0.018 0.000 0.217 235 G C 1.679 176.655 174.900 0.126 0.000 1.198 235 G CA 1.137 46.289 45.100 0.087 0.000 0.780 235 G HN 0.604 nan 8.290 nan 0.000 0.565 236 G N -0.031 108.801 108.800 0.053 0.000 2.469 236 G HA2 -0.271 3.700 3.960 0.018 0.000 0.219 236 G HA3 -0.271 3.700 3.960 0.018 0.000 0.219 236 G C 1.590 176.481 174.900 -0.014 0.000 1.150 236 G CA 1.420 46.497 45.100 -0.038 0.000 0.763 236 G HN 0.590 nan 8.290 nan 0.000 0.561 237 H N -0.122 118.953 119.070 0.009 0.000 2.421 237 H HA 0.102 4.669 4.556 0.019 0.000 0.298 237 H C 2.561 177.918 175.328 0.049 0.000 1.087 237 H CA 1.040 57.099 56.048 0.017 0.000 1.330 237 H CB -0.012 29.740 29.762 -0.015 0.000 1.388 237 H HN 0.337 nan 8.280 nan 0.000 0.526 238 I N -0.905 119.756 120.570 0.152 0.000 2.142 238 I HA -0.329 3.852 4.170 0.018 0.000 0.240 238 I C 1.794 177.956 176.117 0.074 0.000 1.078 238 I CA 1.309 62.654 61.300 0.074 0.000 1.343 238 I CB -0.291 37.715 38.000 0.011 0.000 1.046 238 I HN 0.384 nan 8.210 nan 0.000 0.405 239 W N 0.522 121.812 121.300 -0.018 0.000 2.338 239 W HA -0.235 4.436 4.660 0.020 0.000 0.304 239 W C 2.501 179.042 176.519 0.035 0.000 1.212 239 W CA 0.834 58.177 57.345 -0.003 0.000 1.264 239 W CB -0.181 29.209 29.460 -0.116 0.000 1.142 239 W HN 0.030 nan 8.180 nan 0.000 0.512 240 I N 0.065 120.782 120.570 0.246 0.000 2.179 240 I HA -0.185 3.996 4.170 0.018 0.000 0.242 240 I C 2.578 178.783 176.117 0.147 0.000 1.088 240 I CA 1.979 63.377 61.300 0.163 0.000 1.357 240 I CB -1.943 36.078 38.000 0.035 0.000 1.051 240 I HN 0.085 nan 8.210 nan 0.000 0.409 241 G N 1.187 110.064 108.800 0.129 0.000 2.476 241 G HA2 -0.226 3.745 3.960 0.018 0.000 0.218 241 G HA3 -0.226 3.745 3.960 0.018 0.000 0.218 241 G C 1.774 176.732 174.900 0.097 0.000 1.164 241 G CA 0.776 45.942 45.100 0.110 0.000 0.768 241 G HN 0.310 nan 8.290 nan 0.000 0.560 242 L N 0.021 121.290 121.223 0.077 0.000 1.961 242 L HA 0.026 4.377 4.340 0.018 0.000 0.209 242 L C 2.880 179.809 176.870 0.100 0.000 1.075 242 L CA 0.856 55.728 54.840 0.053 0.000 0.749 242 L CB -0.724 41.313 42.059 -0.037 0.000 0.890 242 L HN 0.130 nan 8.230 nan 0.000 0.433 243 I N -0.389 120.279 120.570 0.165 0.000 2.227 243 I HA -0.447 3.734 4.170 0.018 0.000 0.250 243 I C 2.805 179.004 176.117 0.136 0.000 1.087 243 I CA 1.380 62.797 61.300 0.194 0.000 1.352 243 I CB -0.448 37.736 38.000 0.307 0.000 1.043 243 I HN 0.494 nan 8.210 nan 0.000 0.425 244 C N 0.742 120.123 119.300 0.135 0.000 2.489 244 C HA -0.091 4.380 4.460 0.018 0.000 0.279 244 C C 2.708 177.770 174.990 0.121 0.000 1.266 244 C CA 0.661 59.753 59.018 0.123 0.000 1.707 244 C CB -0.666 27.148 27.740 0.123 0.000 2.059 244 C HN 0.407 nan 8.230 nan 0.000 0.481 245 I N 1.290 121.929 120.570 0.115 0.000 2.361 245 I HA -0.147 4.034 4.170 0.018 0.000 0.251 245 I C 2.722 178.907 176.117 0.113 0.000 1.133 245 I CA 1.391 62.761 61.300 0.116 0.000 1.413 245 I CB -0.686 37.375 38.000 0.101 0.000 1.073 245 I HN 0.308 nan 8.210 nan 0.000 0.424 246 A N 1.378 124.259 122.820 0.101 0.000 1.883 246 A HA -0.148 4.183 4.320 0.018 0.000 0.217 246 A C 2.452 180.103 177.584 0.110 0.000 1.186 246 A CA 2.051 54.148 52.037 0.100 0.000 0.624 246 A CB -1.425 17.625 19.000 0.083 0.000 0.822 246 A HN 0.459 nan 8.150 nan 0.000 0.444 247 G N -1.079 107.766 108.800 0.075 0.000 2.484 247 G HA2 0.135 4.106 3.960 0.018 0.000 0.218 247 G HA3 0.135 4.106 3.960 0.018 0.000 0.218 247 G C 1.391 176.371 174.900 0.133 0.000 1.130 247 G CA 1.147 46.262 45.100 0.025 0.000 0.784 247 G HN 0.698 nan 8.290 nan 0.000 0.543 248 G N 1.263 110.161 108.800 0.164 0.000 2.402 248 G HA2 -0.116 3.855 3.960 0.018 0.000 0.216 248 G HA3 -0.116 3.855 3.960 0.018 0.000 0.216 248 G C 1.611 176.604 174.900 0.155 0.000 1.162 248 G CA 0.916 46.125 45.100 0.182 0.000 0.777 248 G HN 0.303 nan 8.290 nan 0.000 0.539 249 I N 0.190 120.847 120.570 0.145 0.000 2.193 249 I HA -0.071 4.110 4.170 0.018 0.000 0.240 249 I C 2.453 178.638 176.117 0.113 0.000 1.084 249 I CA 0.297 61.667 61.300 0.117 0.000 1.365 249 I CB -1.582 36.485 38.000 0.112 0.000 1.064 249 I HN 0.429 nan 8.210 nan 0.000 0.410 250 W N 2.872 124.139 121.300 -0.055 0.000 2.305 250 W HA -0.268 4.403 4.660 0.019 0.000 0.308 250 W C 2.458 178.908 176.519 -0.116 0.000 1.226 250 W CA 1.904 59.185 57.345 -0.106 0.000 1.253 250 W CB -0.759 28.589 29.460 -0.187 0.000 1.146 250 W HN 0.315 nan 8.180 nan 0.000 0.507 251 H N -0.118 119.109 119.070 0.262 0.000 2.436 251 H HA -0.070 4.497 4.556 0.018 0.000 0.294 251 H C 2.372 177.637 175.328 -0.105 0.000 1.048 251 H CA 1.451 57.559 56.048 0.101 0.000 1.353 251 H CB -0.349 29.480 29.762 0.112 0.000 1.414 251 H HN 0.119 nan 8.280 nan 0.000 0.536 252 I N 0.968 121.532 120.570 -0.010 0.000 2.179 252 I HA -0.209 3.972 4.170 0.018 0.000 0.242 252 I C 1.579 177.624 176.117 -0.119 0.000 1.088 252 I CA 1.115 62.336 61.300 -0.132 0.000 1.357 252 I CB -0.726 37.230 38.000 -0.074 0.000 1.051 252 I HN 0.136 nan 8.210 nan 0.000 0.409 253 L N 0.622 121.766 121.223 -0.132 0.000 2.805 253 L HA 0.150 4.501 4.340 0.018 0.000 0.237 253 L C -0.094 176.600 176.870 -0.293 0.000 1.252 253 L CA 0.017 54.747 54.840 -0.184 0.000 1.064 253 L CB -0.787 41.168 42.059 -0.174 0.000 1.361 253 L HN 0.191 nan 8.230 nan 0.000 0.474 254 T N -3.016 111.387 114.554 -0.252 0.000 2.661 254 T HA 0.327 4.688 4.350 0.018 0.000 0.305 254 T C -0.721 173.906 174.700 -0.121 0.000 1.441 254 T CA -0.581 61.358 62.100 -0.267 0.000 0.999 254 T CB 2.519 71.092 68.868 -0.492 0.000 1.650 254 T HN -0.065 nan 8.240 nan 0.000 0.489 255 T N 1.109 115.613 114.554 -0.083 0.000 2.903 255 T HA 0.649 5.010 4.350 0.018 0.000 0.299 255 T C -2.902 171.843 174.700 0.074 0.000 1.093 255 T CA -1.709 60.367 62.100 -0.040 0.000 1.002 255 T CB 1.217 70.021 68.868 -0.106 0.000 1.127 255 T HN 0.277 nan 8.240 nan 0.000 0.488 256 P HA 0.200 nan 4.420 nan 0.000 0.266 256 P C -0.069 177.327 177.300 0.159 0.000 1.195 256 P CA -0.200 62.986 63.100 0.144 0.000 0.768 256 P CB 0.196 31.964 31.700 0.113 0.000 0.838 257 F N 1.248 121.093 119.950 -0.175 0.000 1.951 257 F HA 0.118 4.656 4.527 0.019 0.000 0.206 257 F C 2.243 177.938 175.800 -0.175 0.000 0.871 257 F CA 1.230 59.138 58.000 -0.154 0.000 1.173 257 F CB -1.350 37.572 39.000 -0.130 0.000 2.060 257 F HN 0.356 nan 8.300 nan 0.000 0.568 258 G N -0.594 108.300 108.800 0.157 0.000 2.564 258 G HA2 -0.111 3.860 3.960 0.018 0.000 0.212 258 G HA3 -0.111 3.860 3.960 0.018 0.000 0.212 258 G C 1.345 176.341 174.900 0.161 0.000 1.199 258 G CA 0.497 45.689 45.100 0.153 0.000 0.832 258 G HN 0.660 nan 8.290 nan 0.000 0.565 259 W N 1.559 123.002 121.300 0.238 0.000 2.335 259 W HA 0.034 4.704 4.660 0.017 0.000 0.311 259 W C 2.321 179.016 176.519 0.293 0.000 1.213 259 W CA 1.290 58.757 57.345 0.204 0.000 1.274 259 W CB -1.532 28.017 29.460 0.148 0.000 1.148 259 W HN 0.323 nan 8.180 nan 0.000 0.498 260 A N 1.615 124.069 122.820 -0.609 0.000 2.042 260 A HA -0.242 4.089 4.320 0.018 0.000 0.222 260 A C 2.247 180.106 177.584 0.458 0.000 1.167 260 A CA 2.391 54.268 52.037 -0.267 0.000 0.649 260 A CB -0.771 17.831 19.000 -0.664 0.000 0.809 260 A HN 0.468 nan 8.150 nan 0.000 0.457 261 R N -1.652 119.060 120.500 0.354 0.000 2.123 261 R HA 0.125 4.476 4.340 0.018 0.000 0.209 261 R C 1.926 178.547 176.300 0.535 0.000 1.078 261 R CA 0.621 57.051 56.100 0.550 0.000 1.028 261 R CB -0.098 30.258 30.300 0.094 0.000 0.939 261 R HN 0.399 nan 8.270 nan 0.000 0.463 262 R N 0.400 121.099 120.500 0.332 0.000 2.323 262 R HA 0.127 4.478 4.340 0.018 0.000 0.198 262 R C 1.446 177.876 176.300 0.217 0.000 0.988 262 R CA 0.591 56.846 56.100 0.258 0.000 1.041 262 R CB 0.292 30.715 30.300 0.206 0.000 0.926 262 R HN 0.161 nan 8.270 nan 0.000 0.476 263 A N 0.394 123.351 122.820 0.227 0.000 1.944 263 A HA 0.226 4.557 4.320 0.018 0.000 0.207 263 A C 0.516 177.965 177.584 -0.225 0.000 1.265 263 A CA 0.107 52.134 52.037 -0.018 0.000 0.712 263 A CB 0.142 19.094 19.000 -0.080 0.000 0.915 263 A HN 0.046 nan 8.150 nan 0.000 0.470 264 F N 0.030 119.982 119.950 0.004 0.000 2.362 264 F HA 0.477 5.016 4.527 0.019 0.000 0.311 264 F C 0.441 176.083 175.800 -0.263 0.000 1.161 264 F CA -0.657 57.193 58.000 -0.250 0.000 1.085 264 F CB 0.542 39.156 39.000 -0.643 0.000 1.311 264 F HN -0.040 nan 8.300 nan 0.000 0.524 265 I N 0.842 121.375 120.570 -0.061 0.000 2.377 265 I HA 0.103 4.284 4.170 0.018 0.000 0.293 265 I C -1.253 174.678 176.117 -0.310 0.000 0.987 265 I CA -1.097 60.158 61.300 -0.076 0.000 1.185 265 I CB 1.137 39.121 38.000 -0.027 0.000 1.341 265 I HN 0.563 nan 8.210 nan 0.000 0.455 266 W N 6.335 127.683 121.300 0.079 0.000 2.298 266 W HA 0.529 5.202 4.660 0.021 0.000 0.327 266 W C 0.158 176.558 176.519 -0.199 0.000 0.988 266 W CA -0.314 57.074 57.345 0.071 0.000 1.448 266 W CB 0.824 30.446 29.460 0.271 0.000 1.243 266 W HN 0.514 nan 8.180 nan 0.000 0.388 267 S N -0.417 114.847 115.700 -0.728 0.000 2.615 267 S HA 0.592 5.073 4.470 0.018 0.000 0.269 267 S C 0.722 174.646 174.600 -1.127 0.000 1.161 267 S CA -0.454 57.385 58.200 -0.603 0.000 0.817 267 S CB 1.168 64.127 63.200 -0.401 0.000 1.131 267 S HN 0.458 nan 8.310 nan 0.000 0.467 268 G N 0.269 108.459 108.800 -1.016 0.000 2.422 268 G HA2 -0.141 3.830 3.960 0.018 0.000 0.218 268 G HA3 -0.141 3.830 3.960 0.018 0.000 0.218 268 G C 0.951 175.240 174.900 -1.018 0.000 1.146 268 G CA 1.221 45.343 45.100 -1.631 0.000 0.769 268 G HN 0.833 nan 8.290 nan 0.000 0.547 269 E N 0.126 119.894 120.200 -0.721 0.000 2.021 269 E HA 0.077 4.438 4.350 0.018 0.000 0.189 269 E C 2.933 179.152 176.600 -0.634 0.000 0.980 269 E CA 0.686 56.742 56.400 -0.574 0.000 0.803 269 E CB -0.201 29.263 29.700 -0.392 0.000 0.766 269 E HN 0.273 nan 8.360 nan 0.000 0.449 270 A N 0.589 122.981 122.820 -0.715 0.000 1.940 270 A HA -0.258 4.073 4.320 0.018 0.000 0.221 270 A C 1.992 178.758 177.584 -1.364 0.000 1.190 270 A CA 2.007 53.493 52.037 -0.918 0.000 0.647 270 A CB -1.135 17.391 19.000 -0.791 0.000 0.821 270 A HN 0.413 nan 8.150 nan 0.000 0.457 271 Y N -0.872 118.934 120.300 -0.823 0.000 2.145 271 Y HA -0.109 4.452 4.550 0.018 0.000 0.286 271 Y C 2.235 177.853 175.900 -0.470 0.000 1.145 271 Y CA 0.702 58.434 58.100 -0.612 0.000 1.148 271 Y CB -1.302 36.963 38.460 -0.325 0.000 0.981 271 Y HN 0.341 nan 8.280 nan 0.000 0.507 272 L N 0.496 121.518 121.223 -0.335 0.000 1.944 272 L HA -0.286 4.065 4.340 0.018 0.000 0.218 272 L C 2.691 179.452 176.870 -0.182 0.000 1.075 272 L CA 2.547 57.233 54.840 -0.256 0.000 0.767 272 L CB -1.515 40.304 42.059 -0.399 0.000 0.890 272 L HN 0.351 nan 8.230 nan 0.000 0.434 273 S N -0.854 114.712 115.700 -0.224 0.000 2.393 273 S HA -0.366 4.115 4.470 0.018 0.000 0.235 273 S C 2.068 176.765 174.600 0.163 0.000 1.061 273 S CA 2.111 60.327 58.200 0.026 0.000 1.129 273 S CB -1.487 61.716 63.200 0.005 0.000 1.011 273 S HN 0.571 nan 8.310 nan 0.000 0.436 274 Y N 2.079 122.426 120.300 0.078 0.000 2.151 274 Y HA -0.032 4.528 4.550 0.016 0.000 0.284 274 Y C 3.176 179.071 175.900 -0.009 0.000 1.166 274 Y CA 0.543 58.663 58.100 0.034 0.000 1.163 274 Y CB -1.487 37.001 38.460 0.047 0.000 0.974 274 Y HN 0.335 nan 8.280 nan 0.000 0.511 275 S N -0.399 115.386 115.700 0.141 0.000 2.489 275 S HA 0.000 4.481 4.470 0.018 0.000 0.228 275 S C 2.082 176.732 174.600 0.083 0.000 0.995 275 S CA 0.337 58.593 58.200 0.093 0.000 0.934 275 S CB -0.293 62.949 63.200 0.070 0.000 0.771 275 S HN 0.329 nan 8.310 nan 0.000 0.522 276 L N 0.780 122.038 121.223 0.060 0.000 2.044 276 L HA 0.008 4.359 4.340 0.018 0.000 0.205 276 L C 2.724 179.638 176.870 0.073 0.000 1.075 276 L CA 1.215 56.088 54.840 0.055 0.000 0.747 276 L CB -0.940 41.132 42.059 0.021 0.000 0.903 276 L HN 0.406 nan 8.230 nan 0.000 0.435 277 G N -0.681 108.063 108.800 -0.093 0.000 2.448 277 G HA2 -0.224 3.747 3.960 0.018 0.000 0.219 277 G HA3 -0.224 3.747 3.960 0.018 0.000 0.219 277 G C 1.709 176.573 174.900 -0.061 0.000 1.127 277 G CA 0.795 45.736 45.100 -0.266 0.000 0.766 277 G HN 0.469 nan 8.290 nan 0.000 0.552 278 A N 0.645 123.465 122.820 -0.000 0.000 1.873 278 A HA 0.129 4.460 4.320 0.018 0.000 0.215 278 A C 2.411 180.043 177.584 0.080 0.000 1.186 278 A CA 1.107 53.176 52.037 0.054 0.000 0.616 278 A CB -0.366 18.675 19.000 0.070 0.000 0.823 278 A HN 0.336 nan 8.150 nan 0.000 0.442 279 L N -0.734 120.556 121.223 0.111 0.000 2.056 279 L HA -0.156 4.195 4.340 0.018 0.000 0.207 279 L C 2.920 179.794 176.870 0.006 0.000 1.078 279 L CA 1.504 56.399 54.840 0.091 0.000 0.749 279 L CB -0.716 41.461 42.059 0.196 0.000 0.901 279 L HN 0.543 nan 8.230 nan 0.000 0.433 280 S N 0.306 116.040 115.700 0.056 0.000 2.369 280 S HA -0.347 4.134 4.470 0.018 0.000 0.225 280 S C 2.114 176.618 174.600 -0.160 0.000 1.043 280 S CA 2.314 60.446 58.200 -0.112 0.000 1.074 280 S CB -0.311 62.898 63.200 0.016 0.000 0.962 280 S HN 0.403 nan 8.310 nan 0.000 0.433 281 M N 0.078 119.725 119.600 0.078 0.000 2.108 281 M HA -0.135 4.356 4.480 0.018 0.000 0.261 281 M C 2.131 178.553 176.300 0.204 0.000 1.066 281 M CA 1.963 57.400 55.300 0.227 0.000 1.107 281 M CB -0.244 32.474 32.600 0.196 0.000 1.356 281 M HN 0.438 nan 8.290 nan 0.000 0.406 282 M N -0.622 119.050 119.600 0.120 0.000 2.296 282 M HA -0.042 4.449 4.480 0.018 0.000 0.265 282 M C 2.095 178.459 176.300 0.106 0.000 1.064 282 M CA 1.352 56.731 55.300 0.132 0.000 1.109 282 M CB -0.627 32.028 32.600 0.092 0.000 1.396 282 M HN 0.532 nan 8.290 nan 0.000 0.430 283 G N -0.196 108.583 108.800 -0.035 0.000 2.408 283 G HA2 -0.165 3.806 3.960 0.018 0.000 0.217 283 G HA3 -0.165 3.806 3.960 0.018 0.000 0.217 283 G C 1.129 176.027 174.900 -0.003 0.000 1.150 283 G CA 0.491 45.527 45.100 -0.108 0.000 0.776 283 G HN 0.281 nan 8.290 nan 0.000 0.542 284 F N 0.806 120.827 119.950 0.119 0.000 2.163 284 F HA 0.212 4.755 4.527 0.028 0.000 0.297 284 F C 2.606 178.554 175.800 0.246 0.000 1.094 284 F CA 0.123 58.225 58.000 0.169 0.000 1.290 284 F CB -0.441 38.638 39.000 0.132 0.000 1.017 284 F HN 0.039 nan 8.300 nan 0.000 0.483 285 I N -0.172 120.671 120.570 0.455 0.000 2.361 285 I HA -0.306 3.875 4.170 0.018 0.000 0.251 285 I C 2.535 178.940 176.117 0.481 0.000 1.133 285 I CA 1.203 62.786 61.300 0.471 0.000 1.413 285 I CB -0.736 37.546 38.000 0.470 0.000 1.073 285 I HN 0.096 nan 8.210 nan 0.000 0.424 286 A N 0.343 123.383 122.820 0.367 0.000 1.929 286 A HA -0.155 4.176 4.320 0.018 0.000 0.216 286 A C 2.371 180.125 177.584 0.284 0.000 1.176 286 A CA 2.083 54.312 52.037 0.319 0.000 0.628 286 A CB -0.935 18.205 19.000 0.233 0.000 0.816 286 A HN 0.346 nan 8.150 nan 0.000 0.444 287 T N -0.635 114.097 114.554 0.297 0.000 2.720 287 T HA -0.202 4.159 4.350 0.018 0.000 0.268 287 T C 1.855 176.714 174.700 0.266 0.000 1.037 287 T CA 1.754 64.010 62.100 0.261 0.000 1.144 287 T CB -0.623 68.463 68.868 0.363 0.000 0.864 287 T HN 0.578 nan 8.240 nan 0.000 0.444 288 C N 0.172 119.689 119.300 0.361 0.000 2.446 288 C HA 0.161 4.632 4.460 0.018 0.000 0.279 288 C C 2.296 177.535 174.990 0.416 0.000 1.366 288 C CA -0.349 58.937 59.018 0.448 0.000 1.763 288 C CB -1.492 26.517 27.740 0.448 0.000 1.929 288 C HN 0.491 nan 8.230 nan 0.000 0.509 289 F N 0.371 120.470 119.950 0.249 0.000 2.113 289 F HA -0.124 4.413 4.527 0.018 0.000 0.297 289 F C 2.452 178.216 175.800 -0.059 0.000 1.103 289 F CA 1.730 59.850 58.000 0.201 0.000 1.248 289 F CB -0.357 38.805 39.000 0.271 0.000 0.999 289 F HN 0.012 nan 8.300 nan 0.000 0.475 290 V N -0.374 119.433 119.914 -0.179 0.000 2.809 290 V HA -0.248 3.883 4.120 0.018 0.000 0.256 290 V C 1.710 177.647 176.094 -0.260 0.000 1.080 290 V CA 1.384 63.248 62.300 -0.727 0.000 1.102 290 V CB -0.312 31.098 31.823 -0.688 0.000 0.705 290 V HN 0.605 nan 8.190 nan 0.000 0.475 291 W N -1.175 119.970 121.300 -0.258 0.000 2.539 291 W HA -0.041 4.633 4.660 0.024 0.000 0.281 291 W C 1.820 178.097 176.519 -0.402 0.000 1.220 291 W CA 0.808 57.940 57.345 -0.355 0.000 1.332 291 W CB 0.079 29.275 29.460 -0.440 0.000 1.095 291 W HN 0.372 nan 8.180 nan 0.000 0.571 292 F N 0.105 120.066 119.950 0.019 0.000 2.453 292 F HA 0.129 4.665 4.527 0.015 0.000 0.284 292 F C 1.289 177.083 175.800 -0.010 0.000 1.065 292 F CA 0.393 58.374 58.000 -0.031 0.000 1.411 292 F CB -1.179 37.842 39.000 0.035 0.000 1.131 292 F HN -0.371 nan 8.300 nan 0.000 0.582 293 N N 1.605 120.436 118.700 0.219 0.000 2.458 293 N HA -0.107 4.644 4.740 0.018 0.000 0.258 293 N C 0.542 176.200 175.510 0.247 0.000 1.219 293 N CA 0.323 53.517 53.050 0.241 0.000 0.902 293 N CB 0.601 39.317 38.487 0.381 0.000 1.076 293 N HN 0.113 nan 8.380 nan 0.000 0.455 294 N N 1.656 120.505 118.700 0.249 0.000 2.454 294 N HA 0.017 4.768 4.740 0.018 0.000 0.177 294 N C 0.934 176.562 175.510 0.198 0.000 1.049 294 N CA 0.701 53.871 53.050 0.199 0.000 0.887 294 N CB 0.199 38.797 38.487 0.184 0.000 1.095 294 N HN 0.504 nan 8.380 nan 0.000 0.446 295 T N 0.797 115.528 114.554 0.296 0.000 2.643 295 T HA -0.075 4.286 4.350 0.018 0.000 0.256 295 T C 1.856 176.688 174.700 0.220 0.000 1.061 295 T CA 1.898 64.183 62.100 0.308 0.000 1.163 295 T CB -0.551 68.554 68.868 0.396 0.000 0.865 295 T HN 0.160 nan 8.240 nan 0.000 0.407 296 V N -1.851 118.164 119.914 0.169 0.000 3.510 296 V HA 0.167 4.298 4.120 0.018 0.000 0.270 296 V C -0.108 175.801 176.094 -0.308 0.000 1.201 296 V CA 0.569 62.830 62.300 -0.065 0.000 1.166 296 V CB -1.313 30.404 31.823 -0.176 0.000 0.825 296 V HN 0.455 nan 8.190 nan 0.000 0.484 297 Y N 0.342 120.729 120.300 0.145 0.000 2.628 297 Y HA 0.565 5.127 4.550 0.019 0.000 0.354 297 Y C -2.821 173.205 175.900 0.211 0.000 1.061 297 Y CA -3.083 55.053 58.100 0.061 0.000 1.251 297 Y CB 1.433 39.721 38.460 -0.286 0.000 1.098 297 Y HN 0.144 nan 8.280 nan 0.000 0.626 298 P HA 0.079 nan 4.420 nan 0.000 0.266 298 P C 0.678 178.047 177.300 0.114 0.000 1.215 298 P CA 0.520 63.730 63.100 0.183 0.000 0.763 298 P CB 1.145 32.849 31.700 0.006 0.000 0.806 299 S N 2.074 117.777 115.700 0.005 0.000 2.493 299 S HA -0.157 4.324 4.470 0.018 0.000 0.243 299 S C 1.331 175.840 174.600 -0.152 0.000 0.991 299 S CA 1.227 59.349 58.200 -0.130 0.000 0.957 299 S CB -0.468 62.573 63.200 -0.265 0.000 0.756 299 S HN 0.555 nan 8.310 nan 0.000 0.521 300 E N 0.285 120.352 120.200 -0.223 0.000 2.158 300 E HA 0.021 4.382 4.350 0.018 0.000 0.191 300 E C 1.162 177.618 176.600 -0.240 0.000 0.982 300 E CA 0.958 57.173 56.400 -0.309 0.000 0.823 300 E CB -0.074 29.195 29.700 -0.717 0.000 0.766 300 E HN 0.546 nan 8.360 nan 0.000 0.468 301 F N -1.447 118.518 119.950 0.026 0.000 2.343 301 F HA 0.198 4.735 4.527 0.018 0.000 0.286 301 F C 0.827 176.620 175.800 -0.012 0.000 1.057 301 F CA -0.085 57.879 58.000 -0.060 0.000 1.365 301 F CB -0.754 38.073 39.000 -0.288 0.000 1.114 301 F HN -0.107 nan 8.300 nan 0.000 0.545 302 Y N -0.039 120.421 120.300 0.267 0.000 2.488 302 Y HA 0.545 5.107 4.550 0.020 0.000 0.385 302 Y C 1.376 177.244 175.900 -0.054 0.000 1.371 302 Y CA -0.650 57.561 58.100 0.184 0.000 1.712 302 Y CB -0.641 37.896 38.460 0.128 0.000 1.715 302 Y HN -0.071 nan 8.280 nan 0.000 0.607 303 G N -0.296 108.493 108.800 -0.019 0.000 2.583 303 G HA2 0.480 4.451 3.960 0.018 0.000 0.280 303 G HA3 0.480 4.451 3.960 0.018 0.000 0.280 303 G C -2.765 171.787 174.900 -0.581 0.000 1.376 303 G CA -1.633 43.133 45.100 -0.557 0.000 1.043 303 G HN 0.307 nan 8.290 nan 0.000 0.538 304 P HA 0.188 nan 4.420 nan 0.000 0.278 304 P C 0.116 177.082 177.300 -0.555 0.000 1.238 304 P CA -0.032 62.555 63.100 -0.855 0.000 0.794 304 P CB 1.238 32.306 31.700 -1.054 0.000 0.955 305 T N 1.540 115.804 114.554 -0.483 0.000 2.795 305 T HA 0.171 4.532 4.350 0.018 0.000 0.314 305 T C 1.966 176.260 174.700 -0.677 0.000 1.069 305 T CA 0.780 62.557 62.100 -0.538 0.000 1.071 305 T CB -0.089 68.589 68.868 -0.316 0.000 0.988 305 T HN 0.524 nan 8.240 nan 0.000 0.543 306 G N 2.829 111.059 108.800 -0.950 0.000 2.514 306 G HA2 -0.138 3.833 3.960 0.018 0.000 0.217 306 G HA3 -0.138 3.833 3.960 0.018 0.000 0.217 306 G C -0.984 173.397 174.900 -0.865 0.000 1.198 306 G CA 0.802 45.394 45.100 -0.847 0.000 0.780 306 G HN 0.562 nan 8.290 nan 0.000 0.565 307 P HA -0.010 nan 4.420 nan 0.000 0.217 307 P C 1.593 178.397 177.300 -0.826 0.000 1.150 307 P CA 1.403 63.767 63.100 -1.228 0.000 0.832 307 P CB 0.013 31.477 31.700 -0.393 0.000 0.787 308 E N -0.252 119.428 120.200 -0.868 0.000 2.118 308 E HA -0.215 4.146 4.350 0.018 0.000 0.195 308 E C 1.821 178.103 176.600 -0.528 0.000 0.992 308 E CA 1.322 57.021 56.400 -1.167 0.000 0.804 308 E CB -0.447 28.776 29.700 -0.794 0.000 0.741 308 E HN 0.092 nan 8.360 nan 0.000 0.458 309 A N 0.116 122.663 122.820 -0.454 0.000 1.930 309 A HA -0.090 4.241 4.320 0.018 0.000 0.215 309 A C 2.258 179.731 177.584 -0.184 0.000 1.176 309 A CA 1.407 53.278 52.037 -0.277 0.000 0.632 309 A CB -0.548 18.300 19.000 -0.254 0.000 0.819 309 A HN 0.306 nan 8.150 nan 0.000 0.445 310 S N -1.017 114.546 115.700 -0.228 0.000 2.402 310 S HA -0.164 4.317 4.470 0.018 0.000 0.229 310 S C 2.145 176.778 174.600 0.054 0.000 1.021 310 S CA 1.370 59.555 58.200 -0.025 0.000 0.974 310 S CB -0.351 62.932 63.200 0.138 0.000 0.800 310 S HN 0.548 nan 8.310 nan 0.000 0.484 311 Q N 0.995 120.816 119.800 0.035 0.000 2.020 311 Q HA -0.008 4.343 4.340 0.018 0.000 0.202 311 Q C 2.582 178.664 176.000 0.137 0.000 0.982 311 Q CA 1.589 57.526 55.803 0.223 0.000 0.838 311 Q CB -1.049 27.882 28.738 0.321 0.000 0.899 311 Q HN 0.660 nan 8.270 nan 0.000 0.423 312 A N 0.987 123.865 122.820 0.096 0.000 1.986 312 A HA -0.276 4.055 4.320 0.018 0.000 0.220 312 A C 2.074 179.589 177.584 -0.115 0.000 1.171 312 A CA 1.894 53.879 52.037 -0.087 0.000 0.640 312 A CB -0.600 18.222 19.000 -0.298 0.000 0.811 312 A HN 0.456 nan 8.150 nan 0.000 0.451 313 Q N -0.780 118.987 119.800 -0.055 0.000 2.079 313 Q HA -0.104 4.247 4.340 0.018 0.000 0.200 313 Q C 2.277 178.299 176.000 0.038 0.000 0.974 313 Q CA 1.468 57.294 55.803 0.038 0.000 0.840 313 Q CB -0.336 28.460 28.738 0.096 0.000 0.898 313 Q HN 0.641 nan 8.270 nan 0.000 0.430 314 A N 0.593 123.326 122.820 -0.146 0.000 1.877 314 A HA -0.250 4.081 4.320 0.018 0.000 0.216 314 A C 2.017 179.293 177.584 -0.512 0.000 1.186 314 A CA 1.760 53.584 52.037 -0.355 0.000 0.620 314 A CB -0.694 17.869 19.000 -0.728 0.000 0.822 314 A HN 0.546 nan 8.150 nan 0.000 0.443 315 M N 0.093 119.307 119.600 -0.642 0.000 2.082 315 M HA -0.148 4.343 4.480 0.018 0.000 0.258 315 M C 2.050 178.276 176.300 -0.123 0.000 1.071 315 M CA 2.754 57.909 55.300 -0.242 0.000 1.103 315 M CB -1.284 31.380 32.600 0.106 0.000 1.307 315 M HN 0.380 nan 8.290 nan 0.000 0.409 316 T N 0.351 114.795 114.554 -0.183 0.000 2.624 316 T HA -0.194 4.167 4.350 0.018 0.000 0.268 316 T C 1.505 175.972 174.700 -0.388 0.000 1.041 316 T CA 2.287 64.197 62.100 -0.317 0.000 1.159 316 T CB -0.672 67.927 68.868 -0.448 0.000 0.863 316 T HN 0.392 nan 8.240 nan 0.000 0.434 317 F N 0.496 120.431 119.950 -0.024 0.000 2.367 317 F HA 0.230 4.768 4.527 0.018 0.000 0.298 317 F C 2.077 177.939 175.800 0.104 0.000 1.094 317 F CA 0.088 58.121 58.000 0.054 0.000 1.409 317 F CB -0.478 38.573 39.000 0.084 0.000 1.064 317 F HN 0.077 nan 8.300 nan 0.000 0.528 318 L N -0.204 121.148 121.223 0.215 0.000 2.093 318 L HA -0.169 4.182 4.340 0.018 0.000 0.208 318 L C 2.159 178.999 176.870 -0.051 0.000 1.085 318 L CA 1.437 56.326 54.840 0.081 0.000 0.755 318 L CB -0.313 41.870 42.059 0.207 0.000 0.904 318 L HN 0.084 nan 8.230 nan 0.000 0.435 319 I N -0.250 120.304 120.570 -0.027 0.000 2.179 319 I HA -0.313 3.868 4.170 0.018 0.000 0.242 319 I C 2.794 178.862 176.117 -0.082 0.000 1.088 319 I CA 1.443 62.707 61.300 -0.061 0.000 1.357 319 I CB -0.403 37.547 38.000 -0.084 0.000 1.051 319 I HN 0.341 nan 8.210 nan 0.000 0.409 320 R N 1.338 121.779 120.500 -0.098 0.000 2.109 320 R HA -0.224 4.127 4.340 0.018 0.000 0.227 320 R C 1.977 178.263 176.300 -0.023 0.000 1.132 320 R CA 2.501 58.558 56.100 -0.072 0.000 0.907 320 R CB -0.403 29.847 30.300 -0.083 0.000 0.825 320 R HN 0.213 nan 8.270 nan 0.000 0.432 321 D N 0.228 120.645 120.400 0.029 0.000 2.203 321 D HA -0.258 4.393 4.640 0.018 0.000 0.199 321 D C 1.862 178.112 176.300 -0.084 0.000 0.997 321 D CA 1.597 55.602 54.000 0.009 0.000 0.863 321 D CB -0.365 40.478 40.800 0.072 0.000 0.928 321 D HN 0.496 nan 8.370 nan 0.000 0.458 322 Q N 0.648 120.363 119.800 -0.142 0.000 2.170 322 Q HA -0.146 4.205 4.340 0.018 0.000 0.203 322 Q C 1.679 177.639 176.000 -0.068 0.000 0.976 322 Q CA 1.261 56.987 55.803 -0.129 0.000 0.858 322 Q CB 0.146 28.810 28.738 -0.123 0.000 0.907 322 Q HN 0.169 nan 8.270 nan 0.000 0.433 323 K N -0.247 120.122 120.400 -0.052 0.000 2.217 323 K HA -0.024 4.307 4.320 0.018 0.000 0.202 323 K C 1.366 177.954 176.600 -0.021 0.000 1.051 323 K CA 0.380 56.647 56.287 -0.034 0.000 0.952 323 K CB 0.217 32.697 32.500 -0.034 0.000 0.736 323 K HN 0.266 nan 8.250 nan 0.000 0.453 324 L N 0.111 121.325 121.223 -0.016 0.000 2.599 324 L HA 0.062 4.413 4.340 0.018 0.000 0.230 324 L C 1.082 177.950 176.870 -0.003 0.000 1.141 324 L CA 1.077 55.916 54.840 -0.001 0.000 0.877 324 L CB -0.862 41.207 42.059 0.017 0.000 1.009 324 L HN 0.469 nan 8.230 nan 0.000 0.447 325 G N -0.353 108.438 108.800 -0.015 0.000 2.134 325 G HA2 -0.166 3.805 3.960 0.018 0.000 0.209 325 G HA3 -0.166 3.805 3.960 0.018 0.000 0.209 325 G C 0.413 175.304 174.900 -0.014 0.000 0.993 325 G CA 0.074 45.167 45.100 -0.012 0.000 0.669 325 G HN 0.585 nan 8.290 nan 0.000 0.519 326 A N 0.028 122.828 122.820 -0.034 0.000 2.309 326 A HA 0.682 5.013 4.320 0.018 0.000 0.298 326 A C 0.304 177.848 177.584 -0.066 0.000 1.165 326 A CA -0.530 51.485 52.037 -0.037 0.000 0.821 326 A CB 0.427 19.397 19.000 -0.051 0.000 1.102 326 A HN 0.253 nan 8.150 nan 0.000 0.500 327 N N 2.661 121.347 118.700 -0.024 0.000 2.663 327 N HA 0.146 4.897 4.740 0.018 0.000 0.250 327 N C 1.660 177.163 175.510 -0.012 0.000 1.129 327 N CA 0.185 53.224 53.050 -0.018 0.000 0.995 327 N CB 1.142 39.635 38.487 0.010 0.000 1.324 327 N HN 0.590 nan 8.380 nan 0.000 0.512 328 V N 0.970 120.829 119.914 -0.092 0.000 2.278 328 V HA -0.231 3.900 4.120 0.018 0.000 0.251 328 V C 2.166 178.323 176.094 0.104 0.000 1.062 328 V CA 2.255 64.511 62.300 -0.072 0.000 1.038 328 V CB -1.366 30.377 31.823 -0.133 0.000 0.646 328 V HN 0.467 nan 8.190 nan 0.000 0.447 329 G N 0.590 109.426 108.800 0.060 0.000 2.469 329 G HA2 -0.244 3.727 3.960 0.018 0.000 0.220 329 G HA3 -0.244 3.727 3.960 0.018 0.000 0.220 329 G C 1.494 176.439 174.900 0.076 0.000 1.136 329 G CA 1.556 46.696 45.100 0.067 0.000 0.759 329 G HN 0.956 nan 8.290 nan 0.000 0.562 330 S N -0.543 115.202 115.700 0.076 0.000 2.593 330 S HA 0.666 5.147 4.470 0.018 0.000 0.236 330 S C 0.780 175.435 174.600 0.092 0.000 0.991 330 S CA 0.160 58.402 58.200 0.069 0.000 0.963 330 S CB 0.739 63.966 63.200 0.045 0.000 0.865 330 S HN 0.577 nan 8.310 nan 0.000 0.488 331 A N 1.851 124.764 122.820 0.155 0.000 2.492 331 A HA 0.375 4.706 4.320 0.018 0.000 0.254 331 A C 0.197 177.843 177.584 0.102 0.000 1.091 331 A CA -0.126 52.022 52.037 0.185 0.000 0.768 331 A CB 0.148 19.400 19.000 0.421 0.000 1.028 331 A HN 0.527 nan 8.150 nan 0.000 0.498 332 Q N 2.347 122.180 119.800 0.056 0.000 2.340 332 Q HA 0.483 4.834 4.340 0.018 0.000 0.259 332 Q C 0.337 176.327 176.000 -0.016 0.000 0.964 332 Q CA -0.330 55.483 55.803 0.016 0.000 0.900 332 Q CB 1.247 29.994 28.738 0.015 0.000 1.228 332 Q HN 0.896 nan 8.270 nan 0.000 0.449 333 G N 3.697 112.470 108.800 -0.044 0.000 2.528 333 G HA2 0.242 4.213 3.960 0.018 0.000 0.289 333 G HA3 0.242 4.213 3.960 0.018 0.000 0.289 333 G C -1.796 173.076 174.900 -0.048 0.000 1.192 333 G CA -1.255 43.802 45.100 -0.071 0.000 0.921 333 G HN 0.554 nan 8.290 nan 0.000 0.512 334 P HA -0.252 nan 4.420 nan 0.000 0.222 334 P C 2.065 179.347 177.300 -0.030 0.000 1.157 334 P CA 2.830 65.907 63.100 -0.038 0.000 0.905 334 P CB 0.025 31.698 31.700 -0.043 0.000 0.792 335 T N -5.891 108.644 114.554 -0.032 0.000 3.088 335 T HA 0.289 4.650 4.350 0.018 0.000 0.259 335 T C 1.335 176.022 174.700 -0.022 0.000 1.122 335 T CA 0.465 62.550 62.100 -0.026 0.000 1.095 335 T CB -0.717 68.135 68.868 -0.027 0.000 0.930 335 T HN 0.322 nan 8.240 nan 0.000 0.508 336 G N 0.691 109.478 108.800 -0.022 0.000 2.204 336 G HA2 -0.146 3.825 3.960 0.018 0.000 0.244 336 G HA3 -0.146 3.825 3.960 0.018 0.000 0.244 336 G C 0.194 175.085 174.900 -0.016 0.000 1.062 336 G CA 0.189 45.279 45.100 -0.016 0.000 0.798 336 G HN 0.467 nan 8.290 nan 0.000 0.496 337 L N -0.454 120.757 121.223 -0.020 0.000 2.577 337 L HA 0.637 4.988 4.340 0.018 0.000 0.225 337 L C 1.423 178.287 176.870 -0.010 0.000 1.053 337 L CA 1.868 56.697 54.840 -0.018 0.000 0.866 337 L CB 0.425 42.471 42.059 -0.023 0.000 1.132 337 L HN 1.595 nan 8.230 nan 0.000 0.486 338 G N 0.380 109.172 108.800 -0.014 0.000 2.314 338 G HA2 -0.138 3.833 3.960 0.018 0.000 0.286 338 G HA3 -0.138 3.833 3.960 0.018 0.000 0.286 338 G C 0.436 175.316 174.900 -0.034 0.000 1.270 338 G CA 0.136 45.239 45.100 0.005 0.000 1.277 338 G HN 0.108 nan 8.290 nan 0.000 0.635 339 K N 0.035 120.360 120.400 -0.127 0.000 2.066 339 K HA -0.268 4.064 4.320 0.018 0.000 0.221 339 K C 1.753 178.088 176.600 -0.443 0.000 1.056 339 K CA 3.140 59.200 56.287 -0.379 0.000 0.950 339 K CB -0.224 31.889 32.500 -0.646 0.000 0.726 339 K HN 0.700 nan 8.250 nan 0.000 0.456 340 Y N -1.420 118.938 120.300 0.097 0.000 2.464 340 Y HA 0.324 4.885 4.550 0.019 0.000 0.288 340 Y C 0.337 176.375 175.900 0.230 0.000 1.133 340 Y CA -0.318 57.879 58.100 0.161 0.000 1.223 340 Y CB 0.521 39.076 38.460 0.158 0.000 1.187 340 Y HN -0.138 nan 8.280 nan 0.000 0.539 341 L N 1.475 122.879 121.223 0.302 0.000 2.386 341 L HA 0.564 4.915 4.340 0.018 0.000 0.271 341 L C -0.477 176.457 176.870 0.106 0.000 0.993 341 L CA -0.818 54.145 54.840 0.205 0.000 0.819 341 L CB 2.154 44.308 42.059 0.158 0.000 1.294 341 L HN 0.137 nan 8.230 nan 0.000 0.414 342 M N 0.641 120.277 119.600 0.060 0.000 3.053 342 M HA 0.688 5.179 4.480 0.018 0.000 0.281 342 M C -1.328 174.942 176.300 -0.050 0.000 1.304 342 M CA -1.002 54.301 55.300 0.005 0.000 0.767 342 M CB 2.277 34.877 32.600 -0.000 0.000 1.730 342 M HN 0.293 nan 8.290 nan 0.000 0.437 343 R N 0.686 121.131 120.500 -0.092 0.000 2.664 343 R HA 0.646 4.997 4.340 0.018 0.000 0.286 343 R C -0.500 175.642 176.300 -0.263 0.000 0.967 343 R CA -0.629 55.374 56.100 -0.162 0.000 0.933 343 R CB 2.225 32.448 30.300 -0.128 0.000 1.146 343 R HN 0.918 nan 8.270 nan 0.000 0.468 344 S N 1.496 116.923 115.700 -0.455 0.000 2.655 344 S HA 0.267 4.749 4.470 0.018 0.000 0.265 344 S C -1.736 172.600 174.600 -0.439 0.000 1.240 344 S CA -1.068 56.697 58.200 -0.724 0.000 0.986 344 S CB 1.030 63.227 63.200 -1.672 0.000 0.985 344 S HN 0.348 nan 8.310 nan 0.000 0.562 345 P HA 0.011 nan 4.420 nan 0.000 0.222 345 P C 0.949 178.177 177.300 -0.120 0.000 1.147 345 P CA 1.218 64.223 63.100 -0.158 0.000 0.790 345 P CB -0.219 31.443 31.700 -0.063 0.000 0.780 346 T N -5.997 108.466 114.554 -0.151 0.000 3.176 346 T HA 0.493 4.854 4.350 0.018 0.000 0.263 346 T C 1.362 176.005 174.700 -0.095 0.000 1.021 346 T CA 0.222 62.281 62.100 -0.069 0.000 0.905 346 T CB -0.221 68.665 68.868 0.032 0.000 1.057 346 T HN 0.204 nan 8.240 nan 0.000 0.558 347 G N 1.146 109.852 108.800 -0.157 0.000 2.234 347 G HA2 -0.222 3.749 3.960 0.018 0.000 0.235 347 G HA3 -0.222 3.749 3.960 0.018 0.000 0.235 347 G C -0.166 174.649 174.900 -0.142 0.000 0.997 347 G CA -0.241 44.782 45.100 -0.127 0.000 0.623 347 G HN 0.610 nan 8.290 nan 0.000 0.514 348 E N 1.024 121.107 120.200 -0.195 0.000 2.398 348 E HA 0.461 4.822 4.350 0.018 0.000 0.263 348 E C 0.831 177.328 176.600 -0.171 0.000 1.046 348 E CA -0.306 56.007 56.400 -0.144 0.000 0.908 348 E CB 0.792 30.455 29.700 -0.060 0.000 0.963 348 E HN 0.259 nan 8.360 nan 0.000 0.431 349 I N 4.694 125.209 120.570 -0.091 0.000 2.396 349 I HA 0.186 4.367 4.170 0.018 0.000 0.289 349 I C 0.460 176.527 176.117 -0.083 0.000 1.056 349 I CA 0.118 61.368 61.300 -0.083 0.000 1.365 349 I CB -1.168 36.799 38.000 -0.056 0.000 1.407 349 I HN 0.493 nan 8.210 nan 0.000 0.509 350 I N 1.783 122.305 120.570 -0.079 0.000 3.206 350 I HA 0.578 4.759 4.170 0.018 0.000 0.313 350 I C -0.742 175.387 176.117 0.019 0.000 1.103 350 I CA -0.979 60.299 61.300 -0.037 0.000 0.985 350 I CB 1.801 39.830 38.000 0.047 0.000 1.240 350 I HN -0.022 nan 8.210 nan 0.000 0.464 351 F N 1.475 121.527 119.950 0.168 0.000 2.459 351 F HA 0.573 5.110 4.527 0.018 0.000 0.346 351 F C 1.202 177.079 175.800 0.128 0.000 1.128 351 F CA 0.035 58.136 58.000 0.169 0.000 1.268 351 F CB 1.033 40.162 39.000 0.215 0.000 1.161 351 F HN 0.618 nan 8.300 nan 0.000 0.583 352 G N 0.021 109.022 108.800 0.336 0.000 2.531 352 G HA2 0.581 4.552 3.960 0.018 0.000 0.313 352 G HA3 0.581 4.552 3.960 0.018 0.000 0.313 352 G C -0.035 174.932 174.900 0.113 0.000 1.238 352 G CA -0.081 45.115 45.100 0.161 0.000 0.994 352 G HN 1.154 nan 8.290 nan 0.000 0.493 353 G N -1.149 107.678 108.800 0.044 0.000 2.660 353 G HA2 -0.187 3.784 3.960 0.018 0.000 0.247 353 G HA3 -0.187 3.784 3.960 0.018 0.000 0.247 353 G C 0.634 175.556 174.900 0.036 0.000 1.328 353 G CA 0.284 45.395 45.100 0.017 0.000 0.884 353 G HN 0.637 nan 8.290 nan 0.000 0.531 354 E N -0.298 119.917 120.200 0.026 0.000 2.331 354 E HA -0.097 4.264 4.350 0.018 0.000 0.199 354 E C 2.310 178.928 176.600 0.029 0.000 1.008 354 E CA 1.394 57.803 56.400 0.015 0.000 0.843 354 E CB -0.252 29.458 29.700 0.016 0.000 0.761 354 E HN 0.524 nan 8.360 nan 0.000 0.507 355 T N 1.260 115.888 114.554 0.123 0.000 3.155 355 T HA -0.111 4.250 4.350 0.018 0.000 0.264 355 T C 1.715 176.556 174.700 0.236 0.000 1.160 355 T CA 0.599 62.851 62.100 0.253 0.000 1.075 355 T CB -0.308 68.755 68.868 0.326 0.000 0.921 355 T HN 0.374 nan 8.240 nan 0.000 0.533 356 M N 1.480 121.159 119.600 0.132 0.000 2.460 356 M HA -0.003 4.488 4.480 0.018 0.000 0.263 356 M C 2.120 178.523 176.300 0.172 0.000 1.071 356 M CA 1.268 56.654 55.300 0.142 0.000 1.096 356 M CB -0.640 31.992 32.600 0.053 0.000 1.408 356 M HN 0.179 nan 8.290 nan 0.000 0.463 357 R N -0.080 120.413 120.500 -0.013 0.000 2.236 357 R HA 0.051 4.402 4.340 0.018 0.000 0.208 357 R C 0.183 176.440 176.300 -0.071 0.000 1.036 357 R CA 0.758 56.784 56.100 -0.122 0.000 1.001 357 R CB -0.452 29.585 30.300 -0.438 0.000 0.896 357 R HN 0.358 nan 8.270 nan 0.000 0.464 358 F N 1.334 121.458 119.950 0.289 0.000 2.684 358 F HA 0.230 4.767 4.527 0.018 0.000 0.298 358 F C 1.128 177.124 175.800 0.325 0.000 1.120 358 F CA -2.027 56.135 58.000 0.270 0.000 1.332 358 F CB -0.196 38.946 39.000 0.237 0.000 0.986 358 F HN 0.194 nan 8.300 nan 0.000 0.524 359 W N 0.054 121.530 121.300 0.293 0.000 2.848 359 W HA -0.012 4.658 4.660 0.017 0.000 0.241 359 W C -0.247 176.385 176.519 0.189 0.000 1.289 359 W CA 0.384 57.863 57.345 0.223 0.000 1.396 359 W CB -0.444 29.094 29.460 0.130 0.000 1.138 359 W HN 0.079 nan 8.180 nan 0.000 0.677 360 D N 0.498 120.769 120.400 -0.215 0.000 2.340 360 D HA 0.011 4.662 4.640 0.018 0.000 0.217 360 D C -0.109 176.163 176.300 -0.046 0.000 1.081 360 D CA -0.107 53.670 54.000 -0.372 0.000 0.842 360 D CB -0.314 40.258 40.800 -0.380 0.000 0.934 360 D HN 0.050 nan 8.370 nan 0.000 0.511 361 F N 2.723 122.700 119.950 0.045 0.000 2.427 361 F HA 0.279 4.816 4.527 0.017 0.000 0.352 361 F C 0.124 175.953 175.800 0.049 0.000 1.100 361 F CA -0.373 57.675 58.000 0.081 0.000 1.191 361 F CB 0.489 39.570 39.000 0.135 0.000 1.128 361 F HN -0.364 nan 8.300 nan 0.000 0.533 362 R N 4.202 124.006 120.500 -1.162 0.000 2.686 362 R HA 0.771 5.122 4.340 0.018 0.000 0.286 362 R C -0.667 174.971 176.300 -1.105 0.000 0.969 362 R CA -1.075 54.533 56.100 -0.821 0.000 0.898 362 R CB 1.434 31.570 30.300 -0.273 0.000 1.183 362 R HN 0.928 nan 8.270 nan 0.000 0.456 363 G N 1.799 110.235 108.800 -0.606 0.000 2.755 363 G HA2 0.365 4.336 3.960 0.018 0.000 0.297 363 G HA3 0.365 4.336 3.960 0.018 0.000 0.297 363 G C -2.312 172.421 174.900 -0.279 0.000 1.441 363 G CA -0.980 43.854 45.100 -0.444 0.000 0.964 363 G HN 0.173 nan 8.290 nan 0.000 0.540 364 P HA -0.213 nan 4.420 nan 0.000 0.216 364 P C 1.930 179.372 177.300 0.237 0.000 1.167 364 P CA 2.474 65.600 63.100 0.043 0.000 0.914 364 P CB -0.181 31.494 31.700 -0.041 0.000 0.793 365 W N 0.700 122.185 121.300 0.308 0.000 2.331 365 W HA -0.127 4.544 4.660 0.017 0.000 0.291 365 W C 1.637 178.238 176.519 0.136 0.000 1.214 365 W CA 0.492 58.005 57.345 0.281 0.000 1.228 365 W CB -1.706 27.865 29.460 0.184 0.000 1.135 365 W HN -0.073 nan 8.180 nan 0.000 0.537 366 L N 1.298 122.135 121.223 -0.643 0.000 2.463 366 L HA 0.127 4.478 4.340 0.018 0.000 0.219 366 L C 2.428 179.180 176.870 -0.196 0.000 1.088 366 L CA 1.433 55.950 54.840 -0.537 0.000 0.849 366 L CB -0.581 40.847 42.059 -1.053 0.000 1.012 366 L HN -0.330 nan 8.230 nan 0.000 0.468 367 E N 0.751 120.883 120.200 -0.113 0.000 2.070 367 E HA -0.179 4.182 4.350 0.018 0.000 0.197 367 E C -0.410 176.203 176.600 0.022 0.000 1.004 367 E CA 1.718 58.109 56.400 -0.014 0.000 0.805 367 E CB -1.884 27.869 29.700 0.088 0.000 0.744 367 E HN 0.404 nan 8.360 nan 0.000 0.451 368 P HA -0.097 nan 4.420 nan 0.000 0.227 368 P C 1.081 178.407 177.300 0.044 0.000 1.145 368 P CA 0.919 64.070 63.100 0.086 0.000 0.769 368 P CB -0.043 31.752 31.700 0.159 0.000 0.769 369 L N -2.517 118.715 121.223 0.015 0.000 2.590 369 L HA 0.141 4.492 4.340 0.018 0.000 0.227 369 L C 1.414 178.271 176.870 -0.022 0.000 1.099 369 L CA -0.184 54.657 54.840 0.001 0.000 0.872 369 L CB 0.035 42.099 42.059 0.008 0.000 1.088 369 L HN -0.129 nan 8.230 nan 0.000 0.479 370 R N 0.309 120.791 120.500 -0.029 0.000 2.441 370 R HA 0.384 4.735 4.340 0.018 0.000 0.284 370 R C 0.186 176.475 176.300 -0.018 0.000 1.070 370 R CA 0.194 56.273 56.100 -0.036 0.000 1.047 370 R CB 1.115 31.391 30.300 -0.041 0.000 1.016 370 R HN 0.055 nan 8.270 nan 0.000 0.477 371 G N 1.940 110.730 108.800 -0.017 0.000 2.971 371 G HA2 0.300 4.271 3.960 0.018 0.000 0.235 371 G HA3 0.300 4.271 3.960 0.018 0.000 0.235 371 G C -1.911 172.984 174.900 -0.008 0.000 1.351 371 G CA -0.729 44.365 45.100 -0.010 0.000 1.039 371 G HN 0.543 nan 8.290 nan 0.000 0.563 372 P HA 0.064 nan 4.420 nan 0.000 0.236 372 P C 0.199 177.500 177.300 0.002 0.000 1.177 372 P CA 0.693 63.791 63.100 -0.004 0.000 0.773 372 P CB 0.452 32.149 31.700 -0.005 0.000 0.878 373 N N -0.381 118.319 118.700 -0.001 0.000 2.200 373 N HA 0.318 5.069 4.740 0.018 0.000 0.224 373 N C 0.555 176.064 175.510 -0.001 0.000 1.179 373 N CA 0.761 53.811 53.050 -0.000 0.000 0.877 373 N CB 0.934 39.415 38.487 -0.010 0.000 1.072 373 N HN 0.150 nan 8.380 nan 0.000 0.519 374 G N 0.200 109.002 108.800 0.003 0.000 2.661 374 G HA2 -0.185 3.786 3.960 0.018 0.000 0.685 374 G HA3 -0.185 3.786 3.960 0.018 0.000 0.685 374 G C -0.682 174.196 174.900 -0.037 0.000 1.298 374 G CA -0.952 44.147 45.100 -0.001 0.000 0.855 374 G HN 0.184 nan 8.290 nan 0.000 0.560 375 L N 0.235 121.411 121.223 -0.079 0.000 3.544 375 L HA -0.126 4.225 4.340 0.018 0.000 0.404 375 L C 0.646 177.482 176.870 -0.057 0.000 1.080 375 L CA 0.935 55.710 54.840 -0.109 0.000 0.763 375 L CB -0.194 41.736 42.059 -0.216 0.000 1.168 375 L HN 0.786 nan 8.230 nan 0.000 0.723 376 D N 3.072 123.451 120.400 -0.035 0.000 2.280 376 D HA 0.191 4.842 4.640 0.018 0.000 0.243 376 D C 0.689 176.985 176.300 -0.006 0.000 1.129 376 D CA -0.594 53.397 54.000 -0.016 0.000 0.848 376 D CB 1.317 42.112 40.800 -0.007 0.000 1.107 376 D HN 0.365 nan 8.370 nan 0.000 0.471 377 L N 4.467 125.690 121.223 -0.001 0.000 2.261 377 L HA -0.076 4.275 4.340 0.018 0.000 0.216 377 L C 1.332 178.206 176.870 0.008 0.000 1.114 377 L CA 1.524 56.369 54.840 0.008 0.000 0.777 377 L CB -0.492 41.573 42.059 0.010 0.000 0.910 377 L HN 0.506 nan 8.230 nan 0.000 0.440 378 N N -0.621 118.083 118.700 0.006 0.000 2.251 378 N HA -0.102 4.649 4.740 0.018 0.000 0.181 378 N C 1.652 177.168 175.510 0.010 0.000 1.019 378 N CA 1.023 54.078 53.050 0.007 0.000 0.862 378 N CB 0.004 38.495 38.487 0.007 0.000 0.992 378 N HN 0.424 nan 8.380 nan 0.000 0.429 379 K N 1.160 121.566 120.400 0.011 0.000 2.025 379 K HA 0.058 4.389 4.320 0.018 0.000 0.207 379 K C 2.105 178.715 176.600 0.016 0.000 1.049 379 K CA 0.720 57.015 56.287 0.015 0.000 0.933 379 K CB -0.069 32.441 32.500 0.015 0.000 0.714 379 K HN 0.097 nan 8.250 nan 0.000 0.438 380 I N 1.313 121.894 120.570 0.019 0.000 2.335 380 I HA -0.283 3.898 4.170 0.018 0.000 0.251 380 I C 2.313 178.441 176.117 0.019 0.000 1.129 380 I CA 1.267 62.587 61.300 0.033 0.000 1.402 380 I CB -0.110 37.919 38.000 0.048 0.000 1.069 380 I HN 0.159 nan 8.210 nan 0.000 0.424 381 K N 0.876 121.283 120.400 0.010 0.000 2.366 381 K HA -0.036 4.295 4.320 0.018 0.000 0.198 381 K C 0.750 177.350 176.600 -0.001 0.000 1.044 381 K CA 1.035 57.323 56.287 0.001 0.000 0.973 381 K CB 0.226 32.727 32.500 0.001 0.000 0.767 381 K HN 0.520 nan 8.250 nan 0.000 0.475 382 N N -1.909 116.794 118.700 0.004 0.000 2.002 382 N HA -0.017 4.734 4.740 0.018 0.000 0.222 382 N C -0.736 174.780 175.510 0.010 0.000 1.396 382 N CA -0.026 53.026 53.050 0.005 0.000 0.725 382 N CB 0.425 38.916 38.487 0.006 0.000 1.183 382 N HN -0.094 nan 8.380 nan 0.000 0.540 383 D N 0.849 121.255 120.400 0.011 0.000 2.469 383 D HA 0.286 4.937 4.640 0.018 0.000 0.213 383 D C 0.378 176.680 176.300 0.003 0.000 1.135 383 D CA -0.182 53.829 54.000 0.019 0.000 0.834 383 D CB 1.107 41.924 40.800 0.028 0.000 1.009 383 D HN 0.254 nan 8.370 nan 0.000 0.507 384 I N 2.018 122.579 120.570 -0.015 0.000 2.598 384 I HA 0.008 4.189 4.170 0.018 0.000 0.284 384 I C 0.791 176.858 176.117 -0.084 0.000 1.140 384 I CA 0.269 61.536 61.300 -0.055 0.000 1.420 384 I CB 0.164 38.139 38.000 -0.041 0.000 1.387 384 I HN -0.177 nan 8.210 nan 0.000 0.553 385 Q N 7.956 127.646 119.800 -0.183 0.000 2.214 385 Q HA 0.318 4.669 4.340 0.018 0.000 0.251 385 Q C -1.640 174.212 176.000 -0.246 0.000 0.936 385 Q CA -1.740 53.961 55.803 -0.170 0.000 0.894 385 Q CB 1.361 30.013 28.738 -0.143 0.000 1.252 385 Q HN 0.289 nan 8.270 nan 0.000 0.448 386 P HA -0.190 nan 4.420 nan 0.000 0.215 386 P C 1.245 178.525 177.300 -0.034 0.000 1.157 386 P CA 1.602 64.679 63.100 -0.038 0.000 0.874 386 P CB -0.204 31.522 31.700 0.043 0.000 0.790 387 W N 0.205 121.504 121.300 -0.002 0.000 2.364 387 W HA -0.147 4.523 4.660 0.018 0.000 0.281 387 W C 1.265 177.772 176.519 -0.020 0.000 1.219 387 W CA 0.917 58.254 57.345 -0.014 0.000 1.220 387 W CB -1.517 27.948 29.460 0.008 0.000 1.127 387 W HN 0.137 nan 8.180 nan 0.000 0.556 388 Q N 0.790 120.125 119.800 -0.775 0.000 2.096 388 Q HA -0.156 4.195 4.340 0.018 0.000 0.197 388 Q C 2.325 178.131 176.000 -0.325 0.000 0.964 388 Q CA 1.585 56.967 55.803 -0.701 0.000 0.838 388 Q CB -0.378 27.873 28.738 -0.812 0.000 0.906 388 Q HN 0.385 nan 8.270 nan 0.000 0.444 389 E N 1.341 121.387 120.200 -0.257 0.000 2.058 389 E HA -0.241 4.120 4.350 0.018 0.000 0.194 389 E C 1.943 178.424 176.600 -0.198 0.000 0.997 389 E CA 1.432 57.719 56.400 -0.188 0.000 0.801 389 E CB 0.092 29.707 29.700 -0.142 0.000 0.746 389 E HN 0.301 nan 8.360 nan 0.000 0.450 390 R N -0.173 120.232 120.500 -0.159 0.000 2.193 390 R HA -0.008 4.343 4.340 0.018 0.000 0.213 390 R C 2.246 178.406 176.300 -0.235 0.000 1.055 390 R CA 0.906 56.916 56.100 -0.151 0.000 0.995 390 R CB -0.219 30.036 30.300 -0.075 0.000 0.893 390 R HN -0.057 nan 8.270 nan 0.000 0.459 391 R N 1.917 122.236 120.500 -0.301 0.000 2.062 391 R HA 0.061 4.412 4.340 0.018 0.000 0.229 391 R C 2.227 178.049 176.300 -0.796 0.000 1.128 391 R CA 1.865 57.627 56.100 -0.563 0.000 0.960 391 R CB -0.796 29.232 30.300 -0.454 0.000 0.855 391 R HN 0.277 nan 8.270 nan 0.000 0.432 392 A N 0.440 122.864 122.820 -0.660 0.000 1.908 392 A HA -0.071 4.260 4.320 0.018 0.000 0.218 392 A C 2.382 179.727 177.584 -0.397 0.000 1.181 392 A CA 1.947 53.604 52.037 -0.634 0.000 0.627 392 A CB -1.112 17.654 19.000 -0.390 0.000 0.818 392 A HN 0.519 nan 8.150 nan 0.000 0.445 393 A N -0.321 122.313 122.820 -0.309 0.000 1.873 393 A HA -0.111 4.220 4.320 0.018 0.000 0.215 393 A C 1.971 179.463 177.584 -0.152 0.000 1.186 393 A CA 2.108 54.016 52.037 -0.216 0.000 0.616 393 A CB -0.549 18.340 19.000 -0.184 0.000 0.823 393 A HN 0.550 nan 8.150 nan 0.000 0.442 394 E N -0.497 119.604 120.200 -0.166 0.000 2.021 394 E HA -0.225 4.136 4.350 0.018 0.000 0.200 394 E C 1.800 178.486 176.600 0.144 0.000 1.015 394 E CA 1.944 58.338 56.400 -0.010 0.000 0.824 394 E CB -0.600 29.027 29.700 -0.121 0.000 0.762 394 E HN 0.597 nan 8.360 nan 0.000 0.454 395 Y N 0.198 120.386 120.300 -0.186 0.000 2.256 395 Y HA -0.158 4.403 4.550 0.019 0.000 0.288 395 Y C 2.452 178.237 175.900 -0.192 0.000 1.155 395 Y CA 1.322 59.280 58.100 -0.236 0.000 1.203 395 Y CB -0.945 37.249 38.460 -0.443 0.000 0.980 395 Y HN 0.263 nan 8.280 nan 0.000 0.530 396 M N 0.005 119.579 119.600 -0.044 0.000 2.132 396 M HA -0.146 4.345 4.480 0.018 0.000 0.263 396 M C 1.616 177.883 176.300 -0.054 0.000 1.065 396 M CA 2.272 57.532 55.300 -0.065 0.000 1.122 396 M CB -0.222 32.326 32.600 -0.087 0.000 1.365 396 M HN 0.306 nan 8.290 nan 0.000 0.411 397 T N -2.969 111.537 114.554 -0.080 0.000 3.272 397 T HA 0.064 4.425 4.350 0.018 0.000 0.250 397 T C 0.442 174.882 174.700 -0.433 0.000 1.082 397 T CA 0.032 62.010 62.100 -0.204 0.000 0.968 397 T CB -0.465 68.259 68.868 -0.240 0.000 1.015 397 T HN 0.482 nan 8.240 nan 0.000 0.563 398 H N 0.087 119.119 119.070 -0.062 0.000 2.885 398 H HA 0.558 5.125 4.556 0.018 0.000 0.237 398 H C 0.727 176.074 175.328 0.031 0.000 1.229 398 H CA -0.591 55.400 56.048 -0.095 0.000 0.947 398 H CB 0.322 30.023 29.762 -0.101 0.000 2.223 398 H HN 0.518 nan 8.280 nan 0.000 0.628 399 A N 2.562 125.428 122.820 0.077 0.000 2.448 399 A HA 0.172 4.503 4.320 0.018 0.000 0.239 399 A C -1.616 176.033 177.584 0.108 0.000 1.080 399 A CA -0.795 51.248 52.037 0.011 0.000 0.779 399 A CB -0.007 18.979 19.000 -0.024 0.000 1.026 399 A HN 0.086 nan 8.150 nan 0.000 0.499 400 P HA 0.213 nan 4.420 nan 0.000 0.220 400 P C -1.184 176.130 177.300 0.022 0.000 1.806 400 P CA 0.343 63.436 63.100 -0.012 0.000 0.976 400 P CB -0.253 31.360 31.700 -0.144 0.000 1.952 401 L N 1.339 122.582 121.223 0.034 0.000 2.381 401 L HA 0.804 5.155 4.340 0.018 0.000 0.274 401 L C 0.611 177.470 176.870 -0.019 0.000 0.988 401 L CA -0.162 54.685 54.840 0.011 0.000 0.824 401 L CB 1.981 44.061 42.059 0.036 0.000 1.263 401 L HN 0.277 nan 8.230 nan 0.000 0.410 402 G N 1.290 110.039 108.800 -0.084 0.000 2.506 402 G HA2 0.516 4.487 3.960 0.018 0.000 0.292 402 G HA3 0.516 4.487 3.960 0.018 0.000 0.292 402 G C -1.209 173.620 174.900 -0.119 0.000 1.425 402 G CA -0.262 44.780 45.100 -0.098 0.000 0.788 402 G HN 0.561 nan 8.290 nan 0.000 0.490 403 S N -0.650 115.006 115.700 -0.075 0.000 2.718 403 S HA 0.556 5.037 4.470 0.018 0.000 0.300 403 S C 1.199 175.769 174.600 -0.049 0.000 1.117 403 S CA -0.573 57.593 58.200 -0.057 0.000 1.002 403 S CB 1.760 64.956 63.200 -0.007 0.000 1.092 403 S HN 0.892 nan 8.310 nan 0.000 0.542 404 L N 1.581 122.795 121.223 -0.016 0.000 2.043 404 L HA -0.138 4.213 4.340 0.018 0.000 0.212 404 L C 1.945 178.909 176.870 0.157 0.000 1.075 404 L CA 2.025 56.904 54.840 0.064 0.000 0.752 404 L CB -1.107 40.992 42.059 0.067 0.000 0.891 404 L HN 0.932 nan 8.230 nan 0.000 0.432 405 N N -1.358 117.406 118.700 0.106 0.000 2.485 405 N HA -0.067 4.684 4.740 0.018 0.000 0.199 405 N C 0.000 175.591 175.510 0.134 0.000 1.236 405 N CA 0.790 53.911 53.050 0.117 0.000 0.852 405 N CB -0.293 38.242 38.487 0.079 0.000 1.018 405 N HN 0.237 nan 8.380 nan 0.000 0.457 406 S N -0.777 115.016 115.700 0.156 0.000 3.625 406 S HA -0.104 4.377 4.470 0.018 0.000 0.426 406 S C -0.561 174.110 174.600 0.118 0.000 0.884 406 S CA 0.330 58.627 58.200 0.161 0.000 1.322 406 S CB -1.534 61.813 63.200 0.245 0.000 0.905 406 S HN 0.344 nan 8.310 nan 0.000 0.586 407 V N 1.743 121.705 119.914 0.079 0.000 2.305 407 V HA 0.550 4.681 4.120 0.018 0.000 0.275 407 V C 1.103 177.248 176.094 0.084 0.000 1.020 407 V CA -0.222 62.129 62.300 0.084 0.000 0.811 407 V CB 1.168 33.027 31.823 0.060 0.000 1.031 407 V HN 0.765 nan 8.190 nan 0.000 0.439 408 G N 2.779 111.671 108.800 0.153 0.000 2.265 408 G HA2 0.487 4.458 3.960 0.018 0.000 0.240 408 G HA3 0.487 4.458 3.960 0.018 0.000 0.240 408 G C 0.543 175.523 174.900 0.134 0.000 1.270 408 G CA 0.989 46.218 45.100 0.216 0.000 0.901 408 G HN 1.485 nan 8.290 nan 0.000 0.507 409 G N -0.199 108.664 108.800 0.104 0.000 2.298 409 G HA2 0.213 4.184 3.960 0.018 0.000 0.309 409 G HA3 0.213 4.184 3.960 0.018 0.000 0.309 409 G C -0.702 174.218 174.900 0.033 0.000 1.279 409 G CA -0.318 44.818 45.100 0.059 0.000 1.042 409 G HN 1.213 nan 8.290 nan 0.000 0.480 410 V N 1.467 121.394 119.914 0.022 0.000 2.686 410 V HA 0.507 4.638 4.120 0.018 0.000 0.295 410 V C 2.063 178.162 176.094 0.008 0.000 1.057 410 V CA 0.833 63.141 62.300 0.013 0.000 1.012 410 V CB 1.100 32.929 31.823 0.011 0.000 1.006 410 V HN 2.085 nan 8.190 nan 0.000 0.477 411 A N 3.044 125.865 122.820 0.001 0.000 2.159 411 A HA -0.189 4.142 4.320 0.018 0.000 0.222 411 A C 1.904 179.489 177.584 0.003 0.000 1.163 411 A CA 2.420 54.456 52.037 -0.001 0.000 0.664 411 A CB -0.702 18.294 19.000 -0.007 0.000 0.803 411 A HN 1.057 nan 8.150 nan 0.000 0.470 412 T N -3.267 111.289 114.554 0.004 0.000 3.069 412 T HA 0.281 4.642 4.350 0.018 0.000 0.252 412 T C 0.582 175.286 174.700 0.007 0.000 1.053 412 T CA 0.327 62.430 62.100 0.004 0.000 0.964 412 T CB 0.026 68.895 68.868 0.001 0.000 1.005 412 T HN 0.390 nan 8.240 nan 0.000 0.532 413 E N 0.847 121.053 120.200 0.010 0.000 2.435 413 E HA 0.281 4.642 4.350 0.018 0.000 0.256 413 E C -0.067 176.543 176.600 0.016 0.000 1.245 413 E CA -0.550 55.858 56.400 0.013 0.000 0.989 413 E CB 0.214 29.926 29.700 0.019 0.000 0.983 413 E HN 0.140 nan 8.360 nan 0.000 0.480 414 I N 2.117 122.697 120.570 0.017 0.000 2.676 414 I HA 0.215 4.396 4.170 0.018 0.000 0.309 414 I C 0.394 176.527 176.117 0.025 0.000 0.990 414 I CA -0.634 60.677 61.300 0.018 0.000 1.168 414 I CB 1.076 39.084 38.000 0.014 0.000 1.343 414 I HN 0.509 nan 8.210 nan 0.000 0.482 415 N N 2.313 121.030 118.700 0.027 0.000 2.479 415 N HA 0.184 4.935 4.740 0.018 0.000 0.257 415 N C 0.593 176.123 175.510 0.033 0.000 1.232 415 N CA 0.774 53.845 53.050 0.035 0.000 0.920 415 N CB 1.358 39.866 38.487 0.034 0.000 1.105 415 N HN 0.817 nan 8.380 nan 0.000 0.444 416 S N -0.862 114.864 115.700 0.042 0.000 6.924 416 S HA -0.152 4.329 4.470 0.018 0.000 0.057 416 S C -0.200 174.429 174.600 0.048 0.000 1.385 416 S CA -0.371 57.851 58.200 0.037 0.000 1.160 416 S CB -0.517 62.697 63.200 0.024 0.000 1.302 416 S HN 0.300 nan 8.310 nan 0.000 0.521 417 V N 4.470 124.418 119.914 0.056 0.000 2.322 417 V HA 0.636 4.767 4.120 0.018 0.000 0.258 417 V C -0.198 175.983 176.094 0.146 0.000 1.074 417 V CA -0.089 62.259 62.300 0.079 0.000 0.909 417 V CB -0.101 31.748 31.823 0.044 0.000 1.090 417 V HN 0.581 nan 8.190 nan 0.000 0.486 418 N N 6.665 125.458 118.700 0.154 0.000 2.402 418 N HA 0.332 5.083 4.740 0.018 0.000 0.259 418 N C -1.106 174.592 175.510 0.313 0.000 1.167 418 N CA 0.051 53.213 53.050 0.186 0.000 0.949 418 N CB 0.080 38.650 38.487 0.139 0.000 1.212 418 N HN 0.708 nan 8.380 nan 0.000 0.493 419 F N 2.961 122.987 119.950 0.127 0.000 2.690 419 F HA 0.500 5.039 4.527 0.019 0.000 0.311 419 F C -2.064 173.836 175.800 0.166 0.000 1.111 419 F CA -0.736 57.367 58.000 0.172 0.000 1.003 419 F CB 0.950 40.058 39.000 0.181 0.000 1.283 419 F HN 0.007 nan 8.300 nan 0.000 0.442 420 V N 4.432 123.869 119.914 -0.794 0.000 2.577 420 V HA 0.311 4.442 4.120 0.018 0.000 0.294 420 V C -0.158 175.424 176.094 -0.852 0.000 1.052 420 V CA -0.887 60.933 62.300 -0.799 0.000 0.891 420 V CB 1.443 33.012 31.823 -0.422 0.000 1.017 420 V HN 0.952 nan 8.190 nan 0.000 0.436 421 S N 6.201 121.327 115.700 -0.956 0.000 2.642 421 S HA 0.050 4.531 4.470 0.018 0.000 0.308 421 S C -1.134 173.487 174.600 0.035 0.000 1.255 421 S CA -0.091 57.944 58.200 -0.275 0.000 1.057 421 S CB 0.908 64.074 63.200 -0.057 0.000 0.785 421 S HN 0.618 nan 8.310 nan 0.000 0.500 422 P HA -0.082 nan 4.420 nan 0.000 0.219 422 P C 1.169 178.664 177.300 0.325 0.000 1.146 422 P CA 1.157 64.510 63.100 0.421 0.000 0.808 422 P CB 0.107 32.085 31.700 0.462 0.000 0.779 423 R N -1.153 119.464 120.500 0.194 0.000 2.115 423 R HA -0.020 4.331 4.340 0.018 0.000 0.230 423 R C 2.352 178.789 176.300 0.228 0.000 1.111 423 R CA 1.309 57.473 56.100 0.108 0.000 0.976 423 R CB -0.609 29.647 30.300 -0.073 0.000 0.870 423 R HN 0.165 nan 8.270 nan 0.000 0.445 424 S N -0.383 115.410 115.700 0.155 0.000 2.357 424 S HA -0.101 4.380 4.470 0.018 0.000 0.221 424 S C 1.400 175.977 174.600 -0.039 0.000 1.031 424 S CA 0.823 59.057 58.200 0.056 0.000 0.982 424 S CB -0.164 62.916 63.200 -0.200 0.000 0.853 424 S HN 0.380 nan 8.310 nan 0.000 0.458 425 W N 1.912 123.253 121.300 0.069 0.000 2.329 425 W HA -0.121 4.550 4.660 0.019 0.000 0.324 425 W C 2.102 178.676 176.519 0.093 0.000 1.222 425 W CA 0.616 58.004 57.345 0.072 0.000 1.270 425 W CB -0.766 28.744 29.460 0.084 0.000 1.167 425 W HN 0.224 nan 8.180 nan 0.000 0.467 426 L N 0.113 121.547 121.223 0.351 0.000 1.963 426 L HA -0.336 4.015 4.340 0.018 0.000 0.220 426 L C 2.687 179.627 176.870 0.118 0.000 1.076 426 L CA 1.738 56.680 54.840 0.169 0.000 0.772 426 L CB -1.537 40.558 42.059 0.059 0.000 0.892 426 L HN 0.085 nan 8.230 nan 0.000 0.435 427 A N -0.101 122.776 122.820 0.094 0.000 1.917 427 A HA -0.288 4.043 4.320 0.018 0.000 0.219 427 A C 2.415 180.049 177.584 0.082 0.000 1.182 427 A CA 2.827 54.901 52.037 0.060 0.000 0.633 427 A CB -1.150 17.835 19.000 -0.025 0.000 0.819 427 A HN 0.624 nan 8.150 nan 0.000 0.448 428 T N -1.773 112.818 114.554 0.061 0.000 2.732 428 T HA -0.163 4.198 4.350 0.018 0.000 0.261 428 T C 2.158 176.980 174.700 0.203 0.000 1.040 428 T CA 2.100 64.247 62.100 0.077 0.000 1.145 428 T CB -1.137 67.738 68.868 0.011 0.000 0.866 428 T HN 0.798 nan 8.240 nan 0.000 0.427 429 S N 2.081 117.936 115.700 0.258 0.000 2.372 429 S HA -0.301 4.180 4.470 0.018 0.000 0.227 429 S C 1.948 176.665 174.600 0.195 0.000 1.044 429 S CA 1.821 60.172 58.200 0.253 0.000 1.050 429 S CB -1.215 62.177 63.200 0.319 0.000 0.901 429 S HN 0.699 nan 8.310 nan 0.000 0.447 430 H N -0.358 118.763 119.070 0.085 0.000 2.524 430 H HA 0.280 4.847 4.556 0.017 0.000 0.282 430 H C 1.468 176.812 175.328 0.026 0.000 1.016 430 H CA 0.745 56.808 56.048 0.025 0.000 1.270 430 H CB -0.417 29.369 29.762 0.041 0.000 1.394 430 H HN 0.580 nan 8.280 nan 0.000 0.568 431 F N 0.014 120.025 119.950 0.101 0.000 2.270 431 F HA -0.073 4.457 4.527 0.006 0.000 0.295 431 F C 1.938 177.781 175.800 0.071 0.000 1.087 431 F CA 0.473 58.536 58.000 0.106 0.000 1.365 431 F CB -0.260 38.804 39.000 0.106 0.000 1.056 431 F HN -0.086 nan 8.300 nan 0.000 0.506 432 V N 1.038 121.064 119.914 0.187 0.000 2.255 432 V HA -0.332 3.799 4.120 0.018 0.000 0.247 432 V C 2.457 178.597 176.094 0.077 0.000 1.051 432 V CA 2.194 64.571 62.300 0.129 0.000 1.018 432 V CB -0.923 31.012 31.823 0.187 0.000 0.641 432 V HN 0.345 nan 8.190 nan 0.000 0.445 433 L N 0.124 121.334 121.223 -0.021 0.000 1.989 433 L HA -0.200 4.151 4.340 0.018 0.000 0.211 433 L C 2.812 179.506 176.870 -0.294 0.000 1.071 433 L CA 1.767 56.517 54.840 -0.151 0.000 0.749 433 L CB -0.957 40.860 42.059 -0.403 0.000 0.890 433 L HN 0.369 nan 8.230 nan 0.000 0.431 434 A N -0.072 122.470 122.820 -0.462 0.000 1.892 434 A HA -0.305 4.026 4.320 0.018 0.000 0.218 434 A C 2.153 179.330 177.584 -0.678 0.000 1.188 434 A CA 2.079 53.659 52.037 -0.763 0.000 0.631 434 A CB -0.950 17.305 19.000 -1.243 0.000 0.822 434 A HN 0.405 nan 8.150 nan 0.000 0.447 435 F N -0.450 119.109 119.950 -0.652 0.000 1.997 435 F HA -0.146 4.383 4.527 0.004 0.000 0.296 435 F C 1.958 177.706 175.800 -0.086 0.000 1.160 435 F CA 1.857 59.658 58.000 -0.332 0.000 1.176 435 F CB -0.855 37.898 39.000 -0.411 0.000 0.964 435 F HN 0.201 nan 8.300 nan 0.000 0.484 436 F N 0.060 119.929 119.950 -0.136 0.000 2.176 436 F HA -0.274 4.268 4.527 0.026 0.000 0.301 436 F C 2.365 178.094 175.800 -0.118 0.000 1.071 436 F CA 1.603 59.498 58.000 -0.175 0.000 1.289 436 F CB -1.462 37.575 39.000 0.062 0.000 1.028 436 F HN 0.048 nan 8.300 nan 0.000 0.494 437 F N -1.214 118.674 119.950 -0.103 0.000 2.234 437 F HA -0.185 4.351 4.527 0.015 0.000 0.299 437 F C 2.250 177.996 175.800 -0.090 0.000 1.087 437 F CA 0.262 58.204 58.000 -0.097 0.000 1.340 437 F CB -0.291 38.636 39.000 -0.122 0.000 1.031 437 F HN -0.057 nan 8.300 nan 0.000 0.500 438 L N -0.465 120.750 121.223 -0.014 0.000 2.201 438 L HA -0.111 4.240 4.340 0.018 0.000 0.212 438 L C 1.928 178.769 176.870 -0.048 0.000 1.105 438 L CA 1.269 56.119 54.840 0.016 0.000 0.775 438 L CB -0.516 41.559 42.059 0.025 0.000 0.913 438 L HN -0.082 nan 8.230 nan 0.000 0.440 439 V N -0.146 119.632 119.914 -0.226 0.000 2.323 439 V HA -0.116 4.015 4.120 0.018 0.000 0.244 439 V C 2.617 178.666 176.094 -0.075 0.000 1.041 439 V CA 1.622 63.817 62.300 -0.174 0.000 1.025 439 V CB -1.389 30.310 31.823 -0.206 0.000 0.656 439 V HN 0.588 nan 8.190 nan 0.000 0.451 440 G N -0.582 108.147 108.800 -0.118 0.000 2.469 440 G HA2 -0.393 3.578 3.960 0.018 0.000 0.219 440 G HA3 -0.393 3.578 3.960 0.018 0.000 0.219 440 G C 1.413 176.315 174.900 0.003 0.000 1.150 440 G CA 1.625 46.627 45.100 -0.164 0.000 0.763 440 G HN 0.653 nan 8.290 nan 0.000 0.561 441 H N 0.912 119.957 119.070 -0.041 0.000 2.253 441 H HA 0.004 4.569 4.556 0.016 0.000 0.296 441 H C 2.609 177.967 175.328 0.050 0.000 1.067 441 H CA 1.825 57.891 56.048 0.029 0.000 1.245 441 H CB -0.785 29.005 29.762 0.047 0.000 1.364 441 H HN 0.231 nan 8.280 nan 0.000 0.494 442 L N -0.706 120.371 121.223 -0.243 0.000 2.034 442 L HA -0.302 4.049 4.340 0.018 0.000 0.217 442 L C 2.779 179.573 176.870 -0.128 0.000 1.077 442 L CA 1.867 56.549 54.840 -0.263 0.000 0.769 442 L CB -0.785 41.218 42.059 -0.093 0.000 0.890 442 L HN 0.525 nan 8.230 nan 0.000 0.435 443 W N 0.612 121.771 121.300 -0.234 0.000 2.354 443 W HA -0.223 4.444 4.660 0.012 0.000 0.315 443 W C 2.627 179.000 176.519 -0.242 0.000 1.206 443 W CA 1.735 58.928 57.345 -0.254 0.000 1.290 443 W CB -0.536 28.721 29.460 -0.338 0.000 1.152 443 W HN 0.291 nan 8.180 nan 0.000 0.489 444 H N 0.207 119.323 119.070 0.076 0.000 2.495 444 H HA 0.002 4.570 4.556 0.020 0.000 0.287 444 H C 2.292 177.504 175.328 -0.193 0.000 1.033 444 H CA 1.617 57.621 56.048 -0.074 0.000 1.307 444 H CB -0.710 29.035 29.762 -0.027 0.000 1.401 444 H HN 0.234 nan 8.280 nan 0.000 0.555 445 A N 0.192 122.963 122.820 -0.081 0.000 1.970 445 A HA 0.042 4.373 4.320 0.018 0.000 0.216 445 A C 2.755 180.238 177.584 -0.169 0.000 1.170 445 A CA 1.100 53.060 52.037 -0.127 0.000 0.645 445 A CB -0.710 18.172 19.000 -0.196 0.000 0.816 445 A HN 0.421 nan 8.150 nan 0.000 0.447 446 G N -0.320 108.349 108.800 -0.218 0.000 2.408 446 G HA2 -0.197 3.775 3.960 0.018 0.000 0.217 446 G HA3 -0.197 3.775 3.960 0.018 0.000 0.217 446 G C 1.694 176.431 174.900 -0.273 0.000 1.150 446 G CA 1.113 46.078 45.100 -0.226 0.000 0.776 446 G HN 0.505 nan 8.290 nan 0.000 0.542 447 R N 0.891 121.183 120.500 -0.346 0.000 2.066 447 R HA 0.164 4.515 4.340 0.018 0.000 0.232 447 R C 2.789 178.933 176.300 -0.260 0.000 1.131 447 R CA 1.703 57.600 56.100 -0.339 0.000 0.955 447 R CB -0.711 29.375 30.300 -0.357 0.000 0.851 447 R HN 0.206 nan 8.270 nan 0.000 0.432 448 A N 0.731 123.412 122.820 -0.233 0.000 1.908 448 A HA -0.136 4.195 4.320 0.018 0.000 0.218 448 A C 2.084 179.534 177.584 -0.224 0.000 1.181 448 A CA 1.389 53.284 52.037 -0.238 0.000 0.627 448 A CB -0.471 18.370 19.000 -0.266 0.000 0.818 448 A HN 0.203 nan 8.150 nan 0.000 0.445 449 R N -0.609 119.771 120.500 -0.200 0.000 2.115 449 R HA -0.001 4.350 4.340 0.018 0.000 0.230 449 R C 2.267 178.367 176.300 -0.334 0.000 1.111 449 R CA 1.298 57.287 56.100 -0.185 0.000 0.976 449 R CB -0.786 29.448 30.300 -0.110 0.000 0.870 449 R HN 0.545 nan 8.270 nan 0.000 0.445 450 A N 0.463 123.027 122.820 -0.427 0.000 1.975 450 A HA 0.135 4.466 4.320 0.018 0.000 0.215 450 A C 2.283 179.430 177.584 -0.728 0.000 1.170 450 A CA 1.096 52.633 52.037 -0.833 0.000 0.656 450 A CB -0.280 18.421 19.000 -0.498 0.000 0.821 450 A HN 0.278 nan 8.150 nan 0.000 0.449 451 A N 0.470 123.049 122.820 -0.403 0.000 1.845 451 A HA 0.168 4.499 4.320 0.018 0.000 0.215 451 A C 2.477 179.909 177.584 -0.252 0.000 1.195 451 A CA 2.187 54.060 52.037 -0.274 0.000 0.616 451 A CB -1.281 17.599 19.000 -0.199 0.000 0.832 451 A HN 0.999 nan 8.150 nan 0.000 0.443 452 A N -0.035 122.647 122.820 -0.231 0.000 1.908 452 A HA 0.047 4.378 4.320 0.018 0.000 0.211 452 A C 2.548 180.039 177.584 -0.156 0.000 1.225 452 A CA 2.918 54.866 52.037 -0.147 0.000 0.689 452 A CB -1.568 17.370 19.000 -0.104 0.000 0.843 452 A HN 1.456 nan 8.150 nan 0.000 0.472 453 A N -1.808 120.900 122.820 -0.187 0.000 2.054 453 A HA 0.216 4.547 4.320 0.018 0.000 0.223 453 A C 2.011 179.538 177.584 -0.095 0.000 1.169 453 A CA 2.071 54.060 52.037 -0.080 0.000 0.655 453 A CB -1.485 17.545 19.000 0.051 0.000 0.812 453 A HN 2.596 nan 8.150 nan 0.000 0.462 454 G N -2.213 106.383 108.800 -0.340 0.000 2.452 454 G HA2 -0.100 3.871 3.960 0.018 0.000 0.275 454 G HA3 -0.100 3.871 3.960 0.018 0.000 0.275 454 G C 0.006 174.896 174.900 -0.016 0.000 1.131 454 G CA 0.192 45.186 45.100 -0.177 0.000 1.031 454 G HN 1.441 nan 8.290 nan 0.000 0.511 455 F N -1.649 118.283 119.950 -0.030 0.000 2.993 455 F HA 0.336 4.872 4.527 0.016 0.000 0.338 455 F C 1.323 177.100 175.800 -0.038 0.000 1.199 455 F CA -0.122 57.860 58.000 -0.029 0.000 1.069 455 F CB -0.081 38.903 39.000 -0.027 0.000 1.294 455 F HN 0.209 nan 8.300 nan 0.000 0.513 456 E N 2.365 122.513 120.200 -0.086 0.000 2.495 456 E HA -0.114 4.247 4.350 0.018 0.000 0.204 456 E C 0.156 176.750 176.600 -0.010 0.000 1.163 456 E CA 0.658 57.012 56.400 -0.077 0.000 0.922 456 E CB -0.315 29.291 29.700 -0.158 0.000 0.918 456 E HN 0.654 nan 8.360 nan 0.000 0.537 457 K N -0.323 120.097 120.400 0.034 0.000 2.553 457 K HA 0.336 4.667 4.320 0.018 0.000 0.205 457 K C 0.034 176.663 176.600 0.049 0.000 1.168 457 K CA 0.275 56.583 56.287 0.036 0.000 1.043 457 K CB 1.671 34.183 32.500 0.020 0.000 0.967 457 K HN 0.225 nan 8.250 nan 0.000 0.585 458 G N 1.246 110.089 108.800 0.072 0.000 2.335 458 G HA2 -0.007 3.964 3.960 0.018 0.000 0.592 458 G HA3 -0.007 3.964 3.960 0.018 0.000 0.592 458 G C -1.220 173.718 174.900 0.064 0.000 1.442 458 G CA -1.205 43.931 45.100 0.060 0.000 0.976 458 G HN 0.026 nan 8.290 nan 0.000 0.652 459 I N 1.184 121.771 120.570 0.028 0.000 2.496 459 I HA 0.145 4.326 4.170 0.018 0.000 0.285 459 I C 0.486 176.604 176.117 0.002 0.000 1.080 459 I CA -0.407 60.891 61.300 -0.004 0.000 1.404 459 I CB 1.123 39.105 38.000 -0.031 0.000 1.403 459 I HN 0.493 nan 8.210 nan 0.000 0.539 460 D N 7.069 127.468 120.400 -0.002 0.000 2.368 460 D HA -0.053 4.598 4.640 0.018 0.000 0.268 460 D C 1.368 177.664 176.300 -0.006 0.000 1.298 460 D CA 0.143 54.145 54.000 0.003 0.000 0.938 460 D CB 0.658 41.459 40.800 0.003 0.000 1.101 460 D HN 0.417 nan 8.370 nan 0.000 0.509 461 R N 2.992 123.492 120.500 -0.001 0.000 2.159 461 R HA -0.278 4.073 4.340 0.018 0.000 0.252 461 R C 1.985 178.282 176.300 -0.006 0.000 1.144 461 R CA 2.285 58.384 56.100 -0.003 0.000 0.961 461 R CB -0.801 29.500 30.300 0.001 0.000 0.877 461 R HN 0.741 nan 8.270 nan 0.000 0.444 462 E N 0.857 121.055 120.200 -0.004 0.000 1.996 462 E HA -0.105 4.256 4.350 0.018 0.000 0.197 462 E C 1.049 177.643 176.600 -0.010 0.000 1.002 462 E CA 1.295 57.692 56.400 -0.005 0.000 0.840 462 E CB -0.766 28.933 29.700 -0.002 0.000 0.786 462 E HN 0.509 nan 8.360 nan 0.000 0.469 463 S N 0.928 116.621 115.700 -0.011 0.000 3.530 463 S HA 0.302 4.783 4.470 0.018 0.000 0.279 463 S C -0.130 174.451 174.600 -0.032 0.000 1.280 463 S CA 0.127 58.316 58.200 -0.018 0.000 0.946 463 S CB 0.064 63.255 63.200 -0.014 0.000 1.501 463 S HN 0.469 nan 8.310 nan 0.000 0.498 464 E N 4.918 125.098 120.200 -0.034 0.000 1.941 464 E HA 0.203 4.564 4.350 0.018 0.000 0.275 464 E C -1.132 175.434 176.600 -0.058 0.000 1.113 464 E CA -2.429 53.943 56.400 -0.047 0.000 0.878 464 E CB 0.585 30.263 29.700 -0.036 0.000 1.070 464 E HN 0.413 nan 8.360 nan 0.000 0.399 465 P HA -0.332 nan 4.420 nan 0.000 0.221 465 P C 1.391 178.649 177.300 -0.071 0.000 1.160 465 P CA 1.379 64.426 63.100 -0.090 0.000 0.933 465 P CB 0.040 31.651 31.700 -0.148 0.000 0.793 466 V N 0.105 119.975 119.914 -0.073 0.000 2.370 466 V HA -0.227 3.904 4.120 0.018 0.000 0.252 466 V C 2.792 178.862 176.094 -0.040 0.000 1.068 466 V CA 1.689 63.956 62.300 -0.055 0.000 1.061 466 V CB -1.308 30.485 31.823 -0.051 0.000 0.656 466 V HN 0.067 nan 8.190 nan 0.000 0.455 467 L N -0.141 121.060 121.223 -0.037 0.000 2.549 467 L HA -0.064 4.287 4.340 0.018 0.000 0.229 467 L C 1.842 178.698 176.870 -0.024 0.000 1.158 467 L CA 0.879 55.702 54.840 -0.027 0.000 0.842 467 L CB -0.163 41.881 42.059 -0.025 0.000 0.952 467 L HN 0.310 nan 8.230 nan 0.000 0.452 468 S N -0.972 114.711 115.700 -0.028 0.000 2.539 468 S HA 0.307 4.788 4.470 0.018 0.000 0.221 468 S C 0.479 175.066 174.600 -0.022 0.000 0.987 468 S CA -0.161 58.026 58.200 -0.023 0.000 0.929 468 S CB 0.210 63.395 63.200 -0.025 0.000 0.832 468 S HN 0.204 nan 8.310 nan 0.000 0.492 469 M N 3.026 122.612 119.600 -0.024 0.000 2.363 469 M HA 0.416 4.907 4.480 0.018 0.000 0.343 469 M C -2.478 173.812 176.300 -0.017 0.000 1.165 469 M CA -2.120 53.167 55.300 -0.022 0.000 1.046 469 M CB 0.226 32.810 32.600 -0.027 0.000 1.648 469 M HN -0.135 nan 8.290 nan 0.000 0.452 470 P HA 0.011 nan 4.420 nan 0.000 0.267 470 P C -0.480 176.813 177.300 -0.012 0.000 1.200 470 P CA -0.087 63.006 63.100 -0.011 0.000 0.772 470 P CB 0.704 32.398 31.700 -0.009 0.000 0.855 471 S N 0.892 116.586 115.700 -0.010 0.000 2.505 471 S HA 0.149 4.630 4.470 0.018 0.000 0.276 471 S C 1.349 175.943 174.600 -0.009 0.000 1.274 471 S CA -0.767 57.427 58.200 -0.010 0.000 1.053 471 S CB -0.270 62.925 63.200 -0.009 0.000 0.919 471 S HN 0.316 nan 8.310 nan 0.000 0.490 472 L N 4.191 125.409 121.223 -0.009 0.000 2.202 472 L HA 0.261 4.612 4.340 0.018 0.000 0.205 472 L C 1.033 177.899 176.870 -0.007 0.000 1.083 472 L CA 0.384 55.219 54.840 -0.008 0.000 0.790 472 L CB -1.730 40.324 42.059 -0.008 0.000 0.942 472 L HN 0.831 nan 8.230 nan 0.000 0.452 473 D N 0.000 120.396 120.400 -0.007 0.000 6.856 473 D HA 0.000 4.651 4.640 0.018 0.000 0.175 473 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 473 D CB 0.000 40.797 40.800 -0.006 0.000 0.688 473 D HN 0.000 nan 8.370 nan 0.000 0.683