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 2xe1_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEVYNKDGNK LDLYGKVDGL HYFSDDKSVD GDQTYMRLGF KGETQVTDQL DATA SEQUENCE TGYGQWEYQI QGNAPESENN SWTRVAFAGL KFQDIGSFDY GRNYGVVYDV DATA SEQUENCE TSWTDVLPEF GGDTYGSDNF MQQRGNGFAT YRNTDFFGLV DGLNFAVQYQ DATA SEQUENCE GQNGSVSGEN DPDFTGHGIT NNGRKALRQN GDGVGGSITY DYEGFGVGAA DATA SEQUENCE VSSSKRTWDQ NNTGLIGTGD RAETYTGGLK YDANNIYLAA QYTQTYNATR DATA SEQUENCE VGSLGWANKA QNFEAVAQYQ FDFGLRPSVA YLQSKGKNLG VVAGRNYDDE DATA SEQUENCE DILKYVDVGA TYYFNKNMST YVDYKINLLD DNQFTRAAGI NTDDIVALGL DATA SEQUENCE VYQF 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.710 177.584 0.209 0.000 1.274 1 A CA 0.000 52.183 52.037 0.244 0.000 0.836 1 A CB 0.000 19.171 19.000 0.285 0.000 0.831 2 E N 1.444 121.732 120.200 0.147 0.000 2.029 2 E HA 0.330 4.675 4.350 -0.008 0.000 0.276 2 E C 0.846 177.525 176.600 0.131 0.000 1.163 2 E CA 0.164 56.643 56.400 0.132 0.000 0.909 2 E CB 0.492 30.244 29.700 0.086 0.000 1.046 2 E HN 1.047 nan 8.360 nan 0.000 0.406 3 V N 2.876 122.888 119.914 0.163 0.000 3.650 3 V HA 0.247 4.362 4.120 -0.008 0.000 0.271 3 V C -0.187 176.034 176.094 0.211 0.000 1.281 3 V CA -0.045 62.349 62.300 0.157 0.000 1.120 3 V CB -0.757 31.156 31.823 0.149 0.000 0.856 3 V HN 0.590 nan 8.190 nan 0.000 0.443 4 Y N 0.869 121.196 120.300 0.045 0.000 2.436 4 Y HA 0.666 5.211 4.550 -0.008 0.000 0.327 4 Y C -1.332 174.587 175.900 0.031 0.000 1.138 4 Y CA -1.006 57.111 58.100 0.029 0.000 1.042 4 Y CB 1.749 40.218 38.460 0.016 0.000 1.302 4 Y HN 0.110 nan 8.280 nan 0.000 0.439 5 N N 5.349 123.735 118.700 -0.523 0.000 2.793 5 N HA 0.266 5.001 4.740 -0.008 0.000 0.251 5 N C -2.112 173.125 175.510 -0.455 0.000 1.308 5 N CA -0.359 52.484 53.050 -0.345 0.000 0.781 5 N CB 0.966 39.374 38.487 -0.132 0.000 1.439 5 N HN 0.788 nan 8.380 nan 0.000 0.562 6 K N 1.286 121.365 120.400 -0.536 0.000 2.578 6 K HA 0.286 4.601 4.320 -0.008 0.000 0.269 6 K C -1.263 175.270 176.600 -0.113 0.000 0.941 6 K CA -0.364 55.716 56.287 -0.345 0.000 0.847 6 K CB 0.873 33.091 32.500 -0.470 0.000 1.397 6 K HN 0.216 nan 8.250 nan 0.000 0.422 7 D N 2.315 122.690 120.400 -0.040 0.000 2.689 7 D HA -0.170 4.465 4.640 -0.008 0.000 0.237 7 D C 0.452 176.776 176.300 0.039 0.000 1.148 7 D CA 1.963 55.975 54.000 0.019 0.000 0.656 7 D CB -1.254 39.581 40.800 0.059 0.000 1.050 7 D HN 1.066 nan 8.370 nan 0.000 0.426 8 G N 0.083 108.895 108.800 0.019 0.000 2.225 8 G HA2 -0.361 3.594 3.960 -0.008 0.000 0.267 8 G HA3 -0.361 3.594 3.960 -0.008 0.000 0.267 8 G C 0.094 175.033 174.900 0.065 0.000 1.024 8 G CA 0.603 45.724 45.100 0.035 0.000 0.784 8 G HN 0.676 nan 8.290 nan 0.000 0.507 9 N N -0.231 118.521 118.700 0.086 0.000 2.336 9 N HA 0.576 5.311 4.740 -0.008 0.000 0.290 9 N C -0.621 174.991 175.510 0.170 0.000 1.058 9 N CA -0.606 52.532 53.050 0.148 0.000 0.865 9 N CB 1.162 39.771 38.487 0.203 0.000 1.581 9 N HN 0.538 nan 8.380 nan 0.000 0.480 10 K N 1.618 122.118 120.400 0.167 0.000 2.435 10 K HA 0.728 5.043 4.320 -0.008 0.000 0.251 10 K C -1.712 175.016 176.600 0.213 0.000 0.954 10 K CA -0.982 55.411 56.287 0.176 0.000 0.820 10 K CB 2.172 34.724 32.500 0.087 0.000 1.292 10 K HN 0.305 nan 8.250 nan 0.000 0.436 11 L N 1.836 123.203 121.223 0.241 0.000 2.406 11 L HA 0.375 4.710 4.340 -0.008 0.000 0.272 11 L C -1.722 175.278 176.870 0.217 0.000 0.980 11 L CA -0.167 54.801 54.840 0.212 0.000 0.831 11 L CB 1.795 43.944 42.059 0.150 0.000 1.253 11 L HN 0.838 nan 8.230 nan 0.000 0.406 12 D N 4.408 124.956 120.400 0.247 0.000 2.373 12 D HA 0.278 4.914 4.640 -0.008 0.000 0.227 12 D C -1.148 175.379 176.300 0.377 0.000 1.091 12 D CA -0.190 53.970 54.000 0.267 0.000 0.840 12 D CB 1.032 41.960 40.800 0.213 0.000 1.060 12 D HN 0.457 nan 8.370 nan 0.000 0.502 13 L N 6.783 128.212 121.223 0.343 0.000 2.259 13 L HA 0.368 4.704 4.340 -0.008 0.000 0.288 13 L C -1.386 175.726 176.870 0.402 0.000 1.051 13 L CA -0.546 54.512 54.840 0.363 0.000 0.824 13 L CB -0.202 42.045 42.059 0.314 0.000 1.206 13 L HN 0.337 nan 8.230 nan 0.000 0.429 14 Y N 3.081 123.436 120.300 0.092 0.000 2.630 14 Y HA 1.035 5.580 4.550 -0.008 0.000 0.337 14 Y C 0.112 175.646 175.900 -0.610 0.000 1.051 14 Y CA -0.786 57.125 58.100 -0.316 0.000 1.121 14 Y CB 1.549 39.886 38.460 -0.206 0.000 1.299 14 Y HN 0.713 nan 8.280 nan 0.000 0.498 15 G N 0.770 108.950 108.800 -1.034 0.000 2.322 15 G HA2 0.497 4.453 3.960 -0.008 0.000 0.295 15 G HA3 0.497 4.453 3.960 -0.008 0.000 0.295 15 G C -2.291 172.284 174.900 -0.541 0.000 1.369 15 G CA -0.992 43.680 45.100 -0.713 0.000 0.821 15 G HN 1.061 nan 8.290 nan 0.000 0.536 16 K N -1.577 118.726 120.400 -0.163 0.000 2.551 16 K HA 0.751 5.066 4.320 -0.008 0.000 0.269 16 K C -1.783 174.828 176.600 0.019 0.000 0.949 16 K CA -0.992 55.270 56.287 -0.040 0.000 0.849 16 K CB 2.348 34.813 32.500 -0.058 0.000 1.411 16 K HN 0.565 nan 8.250 nan 0.000 0.432 17 V N 1.722 121.679 119.914 0.071 0.000 2.378 17 V HA 0.259 4.374 4.120 -0.008 0.000 0.288 17 V C -1.180 174.854 176.094 -0.100 0.000 1.016 17 V CA -0.512 61.780 62.300 -0.013 0.000 0.840 17 V CB 1.400 33.273 31.823 0.083 0.000 0.994 17 V HN 0.848 nan 8.190 nan 0.000 0.431 18 D N 4.250 124.455 120.400 -0.325 0.000 2.460 18 D HA 0.345 4.980 4.640 -0.008 0.000 0.232 18 D C 0.516 176.675 176.300 -0.234 0.000 1.079 18 D CA -0.201 53.604 54.000 -0.325 0.000 0.864 18 D CB 1.648 42.080 40.800 -0.614 0.000 1.048 18 D HN 0.656 nan 8.370 nan 0.000 0.523 19 G N 3.371 112.102 108.800 -0.116 0.000 2.428 19 G HA2 0.392 4.348 3.960 -0.008 0.000 0.293 19 G HA3 0.392 4.348 3.960 -0.008 0.000 0.293 19 G C -0.521 174.347 174.900 -0.053 0.000 1.059 19 G CA -0.111 44.949 45.100 -0.066 0.000 1.194 19 G HN 0.418 nan 8.290 nan 0.000 0.435 20 L N 2.432 123.649 121.223 -0.010 0.000 2.408 20 L HA 0.705 5.040 4.340 -0.008 0.000 0.268 20 L C -1.009 175.918 176.870 0.095 0.000 0.986 20 L CA -1.165 53.708 54.840 0.055 0.000 0.820 20 L CB 2.347 44.476 42.059 0.116 0.000 1.303 20 L HN 0.610 nan 8.230 nan 0.000 0.411 21 H N 2.909 122.016 119.070 0.060 0.000 2.759 21 H HA 0.591 5.142 4.556 -0.008 0.000 0.354 21 H C -1.670 173.749 175.328 0.151 0.000 1.074 21 H CA -0.378 55.657 56.048 -0.022 0.000 1.226 21 H CB 1.223 30.887 29.762 -0.164 0.000 1.648 21 H HN 0.477 nan 8.280 nan 0.000 0.529 22 Y N 4.114 124.191 120.300 -0.371 0.000 2.342 22 Y HA 0.310 4.856 4.550 -0.008 0.000 0.334 22 Y C -0.834 174.914 175.900 -0.254 0.000 1.067 22 Y CA -1.108 56.926 58.100 -0.111 0.000 1.128 22 Y CB 0.624 39.060 38.460 -0.040 0.000 1.200 22 Y HN 0.504 nan 8.280 nan 0.000 0.464 23 F N 1.643 121.772 119.950 0.298 0.000 2.426 23 F HA 0.570 5.093 4.527 -0.008 0.000 0.348 23 F C 0.264 176.152 175.800 0.146 0.000 1.124 23 F CA -0.436 57.695 58.000 0.220 0.000 1.008 23 F CB 1.879 40.989 39.000 0.183 0.000 1.139 23 F HN 0.307 nan 8.300 nan 0.000 0.452 24 S N 1.546 117.399 115.700 0.255 0.000 2.543 24 S HA 0.259 4.725 4.470 -0.008 0.000 0.274 24 S C -0.063 174.609 174.600 0.119 0.000 1.149 24 S CA -0.742 57.554 58.200 0.160 0.000 0.866 24 S CB 1.223 64.492 63.200 0.114 0.000 1.111 24 S HN 0.562 nan 8.310 nan 0.000 0.457 25 D N 1.345 121.798 120.400 0.088 0.000 2.219 25 D HA 0.001 4.636 4.640 -0.008 0.000 0.205 25 D C 0.276 176.604 176.300 0.046 0.000 0.970 25 D CA 0.897 54.936 54.000 0.064 0.000 0.851 25 D CB -0.091 40.739 40.800 0.051 0.000 0.943 25 D HN 0.589 nan 8.370 nan 0.000 0.488 26 D N 0.990 121.412 120.400 0.038 0.000 2.348 26 D HA -0.008 4.627 4.640 -0.008 0.000 0.259 26 D C 0.777 177.098 176.300 0.034 0.000 1.296 26 D CA 0.073 54.088 54.000 0.024 0.000 0.931 26 D CB 0.480 41.285 40.800 0.009 0.000 1.067 26 D HN -0.040 nan 8.370 nan 0.000 0.503 27 K N 1.201 121.616 120.400 0.024 0.000 2.365 27 K HA -0.083 4.232 4.320 -0.008 0.000 0.199 27 K C 1.814 178.418 176.600 0.007 0.000 1.045 27 K CA 0.748 57.047 56.287 0.020 0.000 0.962 27 K CB 0.154 32.663 32.500 0.015 0.000 0.759 27 K HN 0.385 nan 8.250 nan 0.000 0.469 28 S N 0.118 115.821 115.700 0.005 0.000 2.522 28 S HA -0.053 4.412 4.470 -0.008 0.000 0.227 28 S C 1.777 176.379 174.600 0.005 0.000 0.986 28 S CA 0.738 58.935 58.200 -0.006 0.000 0.929 28 S CB -0.100 63.091 63.200 -0.015 0.000 0.769 28 S HN 0.182 nan 8.310 nan 0.000 0.529 29 V N -2.108 117.830 119.914 0.041 0.000 3.612 29 V HA 0.353 4.468 4.120 -0.008 0.000 0.268 29 V C 0.221 176.388 176.094 0.121 0.000 1.365 29 V CA 0.001 62.366 62.300 0.107 0.000 1.044 29 V CB -0.665 31.291 31.823 0.222 0.000 0.820 29 V HN 0.244 nan 8.190 nan 0.000 0.444 30 D N 1.107 121.546 120.400 0.065 0.000 2.423 30 D HA 0.471 5.106 4.640 -0.008 0.000 0.238 30 D C 0.699 176.923 176.300 -0.128 0.000 1.142 30 D CA 2.434 56.445 54.000 0.019 0.000 0.884 30 D CB 0.867 41.688 40.800 0.034 0.000 1.199 30 D HN 0.871 nan 8.370 nan 0.000 0.438 31 G N 2.737 111.335 108.800 -0.337 0.000 2.428 31 G HA2 -0.123 3.833 3.960 -0.008 0.000 0.202 31 G HA3 -0.123 3.833 3.960 -0.008 0.000 0.202 31 G C -0.825 173.542 174.900 -0.887 0.000 1.247 31 G CA -0.293 44.467 45.100 -0.567 0.000 1.020 31 G HN 0.756 nan 8.290 nan 0.000 0.529 32 D N 0.464 120.566 120.400 -0.497 0.000 2.417 32 D HA 0.474 5.109 4.640 -0.008 0.000 0.250 32 D C 1.050 177.187 176.300 -0.272 0.000 1.166 32 D CA 0.341 54.163 54.000 -0.297 0.000 0.881 32 D CB 0.707 41.459 40.800 -0.081 0.000 1.164 32 D HN 0.351 nan 8.370 nan 0.000 0.467 33 Q N 2.319 121.966 119.800 -0.256 0.000 2.135 33 Q HA 0.100 4.435 4.340 -0.008 0.000 0.222 33 Q C -0.194 175.792 176.000 -0.024 0.000 0.808 33 Q CA -0.154 55.499 55.803 -0.249 0.000 1.049 33 Q CB 0.584 28.968 28.738 -0.590 0.000 1.168 33 Q HN 0.484 nan 8.270 nan 0.000 0.483 34 T N 2.696 117.242 114.554 -0.014 0.000 2.891 34 T HA 0.055 4.400 4.350 -0.008 0.000 0.296 34 T C -0.168 174.581 174.700 0.080 0.000 1.025 34 T CA 0.868 62.970 62.100 0.004 0.000 1.149 34 T CB -0.210 68.646 68.868 -0.019 0.000 1.007 34 T HN 0.248 nan 8.240 nan 0.000 0.528 35 Y N 0.862 121.134 120.300 -0.047 0.000 2.705 35 Y HA 0.731 5.277 4.550 -0.008 0.000 0.332 35 Y C -1.045 174.823 175.900 -0.053 0.000 1.221 35 Y CA -1.977 56.078 58.100 -0.075 0.000 1.059 35 Y CB 1.312 39.713 38.460 -0.099 0.000 1.298 35 Y HN 0.616 nan 8.280 nan 0.000 0.459 36 M N 0.684 120.319 119.600 0.058 0.000 2.531 36 M HA 0.738 5.213 4.480 -0.008 0.000 0.286 36 M C -1.953 174.384 176.300 0.063 0.000 1.232 36 M CA -0.853 54.438 55.300 -0.015 0.000 0.877 36 M CB 2.811 35.408 32.600 -0.005 0.000 1.726 36 M HN 0.666 nan 8.290 nan 0.000 0.463 37 R N 1.164 121.676 120.500 0.021 0.000 2.740 37 R HA 0.903 5.239 4.340 -0.008 0.000 0.282 37 R C -1.851 174.379 176.300 -0.117 0.000 0.969 37 R CA -1.057 55.010 56.100 -0.055 0.000 0.918 37 R CB 2.349 32.647 30.300 -0.003 0.000 1.175 37 R HN 0.794 nan 8.270 nan 0.000 0.464 38 L N 0.145 121.245 121.223 -0.205 0.000 2.445 38 L HA 0.796 5.131 4.340 -0.008 0.000 0.262 38 L C -0.841 175.717 176.870 -0.520 0.000 0.974 38 L CA -0.032 54.667 54.840 -0.235 0.000 0.822 38 L CB 2.456 44.524 42.059 0.014 0.000 1.339 38 L HN 0.805 nan 8.230 nan 0.000 0.409 39 G N 2.200 110.569 108.800 -0.717 0.000 2.559 39 G HA2 0.614 4.569 3.960 -0.008 0.000 0.291 39 G HA3 0.614 4.569 3.960 -0.008 0.000 0.291 39 G C -2.040 172.586 174.900 -0.457 0.000 1.424 39 G CA -0.404 44.194 45.100 -0.836 0.000 0.786 39 G HN 0.720 nan 8.290 nan 0.000 0.485 40 F N -1.097 118.868 119.950 0.024 0.000 2.578 40 F HA 0.832 5.354 4.527 -0.008 0.000 0.311 40 F C -0.664 175.341 175.800 0.343 0.000 1.094 40 F CA -1.486 56.654 58.000 0.234 0.000 0.923 40 F CB 2.062 41.174 39.000 0.187 0.000 1.230 40 F HN 0.292 nan 8.300 nan 0.000 0.450 41 K N 2.272 122.989 120.400 0.529 0.000 2.339 41 K HA 0.654 4.970 4.320 -0.008 0.000 0.264 41 K C -0.319 176.490 176.600 0.348 0.000 0.986 41 K CA -0.839 55.648 56.287 0.334 0.000 0.866 41 K CB 2.018 34.624 32.500 0.176 0.000 1.103 41 K HN 1.024 nan 8.250 nan 0.000 0.441 42 G N 2.009 111.024 108.800 0.357 0.000 2.416 42 G HA2 0.394 4.349 3.960 -0.008 0.000 0.329 42 G HA3 0.394 4.349 3.960 -0.008 0.000 0.329 42 G C -1.304 173.742 174.900 0.244 0.000 1.173 42 G CA -0.289 44.976 45.100 0.274 0.000 0.929 42 G HN 0.585 nan 8.290 nan 0.000 0.475 43 E N 0.479 120.798 120.200 0.197 0.000 2.278 43 E HA 0.476 4.821 4.350 -0.008 0.000 0.272 43 E C -1.408 175.283 176.600 0.151 0.000 0.890 43 E CA -0.589 55.925 56.400 0.190 0.000 0.770 43 E CB 2.207 31.992 29.700 0.143 0.000 1.212 43 E HN 0.409 nan 8.360 nan 0.000 0.415 44 T N 2.897 117.541 114.554 0.149 0.000 2.829 44 T HA 0.277 4.622 4.350 -0.008 0.000 0.280 44 T C -0.962 173.798 174.700 0.100 0.000 0.999 44 T CA -0.555 61.614 62.100 0.115 0.000 0.983 44 T CB 1.516 70.447 68.868 0.105 0.000 0.968 44 T HN 0.428 nan 8.240 nan 0.000 0.446 45 Q N 3.845 123.689 119.800 0.072 0.000 2.377 45 Q HA 0.424 4.759 4.340 -0.008 0.000 0.249 45 Q C 0.447 176.476 176.000 0.049 0.000 1.005 45 Q CA -0.201 55.633 55.803 0.052 0.000 0.912 45 Q CB 0.698 29.454 28.738 0.031 0.000 1.223 45 Q HN 0.597 nan 8.270 nan 0.000 0.459 46 V N 2.262 122.209 119.914 0.055 0.000 2.300 46 V HA 0.045 4.160 4.120 -0.008 0.000 0.241 46 V C 1.008 177.128 176.094 0.043 0.000 1.034 46 V CA 1.747 64.082 62.300 0.058 0.000 1.021 46 V CB -0.280 31.590 31.823 0.080 0.000 0.662 46 V HN 0.898 nan 8.190 nan 0.000 0.458 47 T N -4.040 110.531 114.554 0.027 0.000 2.742 47 T HA 0.304 4.649 4.350 -0.008 0.000 0.282 47 T C 0.450 175.130 174.700 -0.033 0.000 1.025 47 T CA -0.357 61.747 62.100 0.008 0.000 1.020 47 T CB 1.500 70.383 68.868 0.025 0.000 1.317 47 T HN 0.035 nan 8.240 nan 0.000 0.538 48 D N 0.131 120.505 120.400 -0.043 0.000 2.149 48 D HA -0.066 4.570 4.640 -0.008 0.000 0.198 48 D C 1.883 178.099 176.300 -0.139 0.000 0.990 48 D CA 1.539 55.500 54.000 -0.065 0.000 0.839 48 D CB -0.025 40.748 40.800 -0.045 0.000 0.948 48 D HN 0.519 nan 8.370 nan 0.000 0.460 49 Q N -0.699 118.951 119.800 -0.251 0.000 2.349 49 Q HA 0.158 4.493 4.340 -0.008 0.000 0.209 49 Q C 0.205 175.823 176.000 -0.635 0.000 0.920 49 Q CA -0.017 55.454 55.803 -0.554 0.000 0.901 49 Q CB 0.468 28.630 28.738 -0.961 0.000 1.021 49 Q HN 0.108 nan 8.270 nan 0.000 0.519 50 L N 0.784 121.797 121.223 -0.351 0.000 2.264 50 L HA 0.445 4.780 4.340 -0.008 0.000 0.289 50 L C -0.882 176.000 176.870 0.021 0.000 1.044 50 L CA 0.238 55.028 54.840 -0.084 0.000 0.807 50 L CB 1.543 43.689 42.059 0.144 0.000 1.192 50 L HN -0.121 nan 8.230 nan 0.000 0.425 51 T N 3.995 118.602 114.554 0.087 0.000 2.829 51 T HA 0.744 5.090 4.350 -0.008 0.000 0.280 51 T C -0.039 174.798 174.700 0.227 0.000 0.999 51 T CA -0.380 61.804 62.100 0.140 0.000 0.983 51 T CB 1.485 70.433 68.868 0.133 0.000 0.968 51 T HN 0.829 nan 8.240 nan 0.000 0.446 52 G N 1.799 110.720 108.800 0.202 0.000 2.400 52 G HA2 0.698 4.653 3.960 -0.008 0.000 0.333 52 G HA3 0.698 4.653 3.960 -0.008 0.000 0.333 52 G C -1.500 173.562 174.900 0.271 0.000 1.143 52 G CA -0.691 44.515 45.100 0.177 0.000 0.914 52 G HN 0.723 nan 8.290 nan 0.000 0.480 53 Y N -1.142 119.241 120.300 0.138 0.000 2.609 53 Y HA 0.806 5.352 4.550 -0.008 0.000 0.336 53 Y C -0.152 175.835 175.900 0.145 0.000 1.129 53 Y CA -1.488 56.696 58.100 0.140 0.000 1.040 53 Y CB 1.385 39.932 38.460 0.145 0.000 1.310 53 Y HN 0.907 nan 8.280 nan 0.000 0.460 54 G N 1.150 110.119 108.800 0.281 0.000 2.719 54 G HA2 0.533 4.488 3.960 -0.008 0.000 0.298 54 G HA3 0.533 4.488 3.960 -0.008 0.000 0.298 54 G C -2.466 172.473 174.900 0.064 0.000 1.411 54 G CA -0.919 44.262 45.100 0.135 0.000 0.991 54 G HN 0.832 nan 8.290 nan 0.000 0.509 55 Q N 0.137 119.717 119.800 -0.365 0.000 2.345 55 Q HA 0.602 4.937 4.340 -0.008 0.000 0.275 55 Q C -2.177 173.478 176.000 -0.575 0.000 1.063 55 Q CA -0.985 54.515 55.803 -0.504 0.000 0.819 55 Q CB 2.956 31.322 28.738 -0.620 0.000 1.356 55 Q HN 0.627 nan 8.270 nan 0.000 0.418 56 W N 2.813 123.600 121.300 -0.856 0.000 3.274 56 W HA 0.528 5.184 4.660 -0.008 0.000 0.327 56 W C -1.860 174.380 176.519 -0.465 0.000 1.172 56 W CA -0.271 56.650 57.345 -0.707 0.000 1.217 56 W CB 1.629 30.476 29.460 -1.021 0.000 1.376 56 W HN 0.668 nan 8.180 nan 0.000 0.507 57 E N 4.340 123.980 120.200 -0.933 0.000 2.308 57 E HA 0.335 4.680 4.350 -0.008 0.000 0.275 57 E C -2.335 173.721 176.600 -0.906 0.000 0.890 57 E CA -0.830 55.082 56.400 -0.813 0.000 0.754 57 E CB 2.120 31.671 29.700 -0.250 0.000 1.207 57 E HN 0.429 nan 8.360 nan 0.000 0.426 58 Y N 2.285 121.961 120.300 -1.041 0.000 2.442 58 Y HA 0.302 4.847 4.550 -0.008 0.000 0.344 58 Y C -1.102 174.478 175.900 -0.534 0.000 0.976 58 Y CA -0.587 57.037 58.100 -0.794 0.000 1.040 58 Y CB 2.036 39.961 38.460 -0.892 0.000 1.228 58 Y HN 0.541 nan 8.280 nan 0.000 0.451 59 Q N 5.483 124.739 119.800 -0.906 0.000 2.282 59 Q HA 0.712 5.047 4.340 -0.008 0.000 0.260 59 Q C -1.697 173.628 176.000 -1.126 0.000 0.964 59 Q CA -0.608 54.648 55.803 -0.912 0.000 0.880 59 Q CB 1.172 29.270 28.738 -1.066 0.000 1.286 59 Q HN 0.744 nan 8.270 nan 0.000 0.445 60 I N 3.758 123.954 120.570 -0.623 0.000 2.468 60 I HA 0.219 4.384 4.170 -0.008 0.000 0.285 60 I C -0.489 175.465 176.117 -0.271 0.000 1.039 60 I CA -1.042 59.989 61.300 -0.449 0.000 1.074 60 I CB 1.822 39.717 38.000 -0.175 0.000 1.228 60 I HN 0.512 nan 8.210 nan 0.000 0.436 61 Q N 3.772 123.407 119.800 -0.275 0.000 2.337 61 Q HA 0.176 4.512 4.340 -0.008 0.000 0.270 61 Q C 0.926 176.905 176.000 -0.035 0.000 1.002 61 Q CA 0.146 55.887 55.803 -0.102 0.000 0.888 61 Q CB 1.471 30.177 28.738 -0.054 0.000 1.222 61 Q HN 0.929 nan 8.270 nan 0.000 0.400 62 G N 1.800 110.605 108.800 0.007 0.000 3.324 62 G HA2 -0.070 3.885 3.960 -0.008 0.000 0.251 62 G HA3 -0.070 3.885 3.960 -0.008 0.000 0.251 62 G C 0.525 175.421 174.900 -0.006 0.000 1.072 62 G CA -0.201 44.898 45.100 -0.002 0.000 0.787 62 G HN 0.602 nan 8.290 nan 0.000 0.537 63 N N 0.406 119.100 118.700 -0.009 0.000 2.203 63 N HA 0.350 5.085 4.740 -0.008 0.000 0.207 63 N C 0.480 175.978 175.510 -0.020 0.000 1.130 63 N CA -0.007 53.029 53.050 -0.023 0.000 0.861 63 N CB 0.579 39.036 38.487 -0.050 0.000 1.005 63 N HN 0.150 nan 8.380 nan 0.000 0.507 64 A N 1.405 124.219 122.820 -0.010 0.000 2.294 64 A HA 0.713 5.029 4.320 -0.008 0.000 0.330 64 A C -2.160 175.422 177.584 -0.003 0.000 1.133 64 A CA -1.199 50.835 52.037 -0.005 0.000 0.836 64 A CB 0.534 19.535 19.000 0.002 0.000 1.190 64 A HN 0.191 nan 8.150 nan 0.000 0.492 65 P HA 0.241 nan 4.420 nan 0.000 0.274 65 P C -0.095 177.208 177.300 0.005 0.000 1.256 65 P CA -0.191 62.910 63.100 0.001 0.000 0.795 65 P CB 0.693 32.394 31.700 0.001 0.000 1.038 66 E N -0.303 119.900 120.200 0.005 0.000 2.478 66 E HA -0.089 4.256 4.350 -0.008 0.000 0.198 66 E C 1.609 178.214 176.600 0.010 0.000 1.046 66 E CA 0.816 57.220 56.400 0.008 0.000 0.870 66 E CB -0.122 29.581 29.700 0.006 0.000 0.818 66 E HN 0.476 nan 8.360 nan 0.000 0.527 67 S N 0.491 116.196 115.700 0.008 0.000 2.555 67 S HA -0.103 4.363 4.470 -0.008 0.000 0.230 67 S C 0.599 175.207 174.600 0.013 0.000 0.978 67 S CA 0.253 58.459 58.200 0.010 0.000 0.934 67 S CB -0.311 62.894 63.200 0.007 0.000 0.766 67 S HN 0.349 nan 8.310 nan 0.000 0.533 68 E N 0.138 120.346 120.200 0.015 0.000 2.456 68 E HA 0.596 4.941 4.350 -0.008 0.000 0.276 68 E C -1.518 175.096 176.600 0.024 0.000 0.981 68 E CA -1.234 55.178 56.400 0.020 0.000 0.814 68 E CB 0.775 30.487 29.700 0.019 0.000 1.382 68 E HN 0.088 nan 8.360 nan 0.000 0.459 69 N N 0.660 119.380 118.700 0.033 0.000 2.500 69 N HA 0.265 5.000 4.740 -0.008 0.000 0.291 69 N C -1.905 173.634 175.510 0.049 0.000 1.092 69 N CA -0.551 52.521 53.050 0.037 0.000 0.890 69 N CB 1.237 39.754 38.487 0.049 0.000 1.466 69 N HN 0.459 nan 8.380 nan 0.000 0.507 70 N N 1.823 120.545 118.700 0.037 0.000 2.626 70 N HA 0.345 5.080 4.740 -0.008 0.000 0.242 70 N C -1.283 174.211 175.510 -0.028 0.000 1.005 70 N CA -0.317 52.787 53.050 0.091 0.000 0.905 70 N CB 1.188 39.755 38.487 0.134 0.000 1.128 70 N HN 0.659 nan 8.380 nan 0.000 0.512 71 S N 0.348 116.036 115.700 -0.020 0.000 2.618 71 S HA 0.860 5.325 4.470 -0.008 0.000 0.277 71 S C -1.375 173.124 174.600 -0.168 0.000 1.138 71 S CA -0.984 56.961 58.200 -0.425 0.000 0.844 71 S CB 1.830 64.785 63.200 -0.407 0.000 1.127 71 S HN 0.560 nan 8.310 nan 0.000 0.474 72 W N -1.227 119.712 121.300 -0.602 0.000 3.153 72 W HA 0.636 5.291 4.660 -0.008 0.000 0.316 72 W C -1.595 174.709 176.519 -0.359 0.000 1.255 72 W CA -0.877 56.267 57.345 -0.335 0.000 1.192 72 W CB 0.249 29.593 29.460 -0.194 0.000 1.400 72 W HN 0.558 nan 8.180 nan 0.000 0.568 73 T N 2.709 117.428 114.554 0.274 0.000 2.794 73 T HA 0.249 4.595 4.350 -0.008 0.000 0.296 73 T C 0.954 175.748 174.700 0.156 0.000 0.949 73 T CA -0.324 61.918 62.100 0.238 0.000 1.101 73 T CB 1.178 70.247 68.868 0.335 0.000 0.905 73 T HN 0.506 nan 8.240 nan 0.000 0.516 74 R N 1.809 122.320 120.500 0.018 0.000 2.064 74 R HA 0.221 4.556 4.340 -0.008 0.000 0.221 74 R C 0.760 177.035 176.300 -0.041 0.000 1.136 74 R CA 0.475 56.583 56.100 0.014 0.000 0.980 74 R CB 0.215 30.510 30.300 -0.008 0.000 0.876 74 R HN 0.594 nan 8.270 nan 0.000 0.437 75 V N -3.494 116.398 119.914 -0.037 0.000 3.007 75 V HA 0.894 5.010 4.120 -0.008 0.000 0.311 75 V C -1.524 174.617 176.094 0.079 0.000 1.120 75 V CA -1.173 61.176 62.300 0.081 0.000 0.980 75 V CB 2.036 34.006 31.823 0.245 0.000 1.033 75 V HN 0.081 nan 8.190 nan 0.000 0.429 76 A N 4.289 127.231 122.820 0.203 0.000 2.579 76 A HA 0.847 5.163 4.320 -0.008 0.000 0.288 76 A C -1.106 176.602 177.584 0.207 0.000 1.079 76 A CA -0.330 51.816 52.037 0.182 0.000 0.889 76 A CB 0.494 19.678 19.000 0.305 0.000 1.439 76 A HN 2.141 nan 8.150 nan 0.000 0.399 77 F N -0.103 119.909 119.950 0.104 0.000 2.645 77 F HA 0.951 5.474 4.527 -0.008 0.000 0.310 77 F C -0.236 175.615 175.800 0.084 0.000 1.102 77 F CA -0.891 57.150 58.000 0.069 0.000 0.952 77 F CB 1.278 40.305 39.000 0.045 0.000 1.326 77 F HN 0.810 nan 8.300 nan 0.000 0.456 78 A N 0.689 123.662 122.820 0.255 0.000 2.413 78 A HA 1.032 5.347 4.320 -0.008 0.000 0.307 78 A C -0.457 177.094 177.584 -0.054 0.000 1.087 78 A CA -0.416 51.666 52.037 0.075 0.000 0.750 78 A CB 1.395 20.438 19.000 0.072 0.000 1.296 78 A HN 1.942 nan 8.150 nan 0.000 0.423 79 G N -0.733 107.785 108.800 -0.471 0.000 2.550 79 G HA2 0.577 4.532 3.960 -0.008 0.000 0.293 79 G HA3 0.577 4.532 3.960 -0.008 0.000 0.293 79 G C -1.956 172.566 174.900 -0.629 0.000 1.402 79 G CA -0.612 44.104 45.100 -0.639 0.000 0.784 79 G HN 0.795 nan 8.290 nan 0.000 0.482 80 L N 0.154 121.315 121.223 -0.103 0.000 2.408 80 L HA 0.670 5.006 4.340 -0.008 0.000 0.268 80 L C -0.360 176.745 176.870 0.392 0.000 0.986 80 L CA -0.836 54.109 54.840 0.176 0.000 0.820 80 L CB 2.656 44.845 42.059 0.217 0.000 1.303 80 L HN 0.501 nan 8.230 nan 0.000 0.411 81 K N 2.645 123.289 120.400 0.406 0.000 2.463 81 K HA 0.484 4.799 4.320 -0.008 0.000 0.255 81 K C -1.906 174.851 176.600 0.262 0.000 0.942 81 K CA -0.469 56.013 56.287 0.324 0.000 0.814 81 K CB 1.681 34.329 32.500 0.247 0.000 1.122 81 K HN 0.393 nan 8.250 nan 0.000 0.425 82 F N 3.332 123.356 119.950 0.124 0.000 2.444 82 F HA 0.237 4.759 4.527 -0.008 0.000 0.342 82 F C 0.176 176.022 175.800 0.076 0.000 1.121 82 F CA -0.499 57.562 58.000 0.101 0.000 0.997 82 F CB 1.684 40.750 39.000 0.110 0.000 1.130 82 F HN 0.520 nan 8.300 nan 0.000 0.454 83 Q N 5.171 124.867 119.800 -0.175 0.000 2.269 83 Q HA -0.030 4.305 4.340 -0.008 0.000 0.300 83 Q C -0.143 175.957 176.000 0.166 0.000 1.070 83 Q CA 0.960 56.739 55.803 -0.041 0.000 0.957 83 Q CB 0.225 28.871 28.738 -0.154 0.000 1.131 83 Q HN 0.811 nan 8.270 nan 0.000 0.377 84 D N 2.739 123.220 120.400 0.135 0.000 3.012 84 D HA -0.246 4.390 4.640 -0.008 0.000 0.222 84 D C 0.263 176.746 176.300 0.305 0.000 1.167 84 D CA 1.357 55.468 54.000 0.184 0.000 0.854 84 D CB -0.944 39.972 40.800 0.194 0.000 1.107 84 D HN 0.640 nan 8.370 nan 0.000 0.421 85 I N -1.476 119.274 120.570 0.300 0.000 4.197 85 I HA 0.338 4.504 4.170 -0.008 0.000 0.307 85 I C 1.332 177.579 176.117 0.217 0.000 1.236 85 I CA 0.716 62.234 61.300 0.363 0.000 1.321 85 I CB 0.952 39.157 38.000 0.343 0.000 1.309 85 I HN 0.210 nan 8.210 nan 0.000 0.450 86 G N 1.138 110.005 108.800 0.112 0.000 2.361 86 G HA2 0.086 4.041 3.960 -0.008 0.000 0.331 86 G HA3 0.086 4.041 3.960 -0.008 0.000 0.331 86 G C -1.010 173.904 174.900 0.023 0.000 1.324 86 G CA -0.161 44.872 45.100 -0.112 0.000 0.984 86 G HN 0.238 nan 8.290 nan 0.000 0.586 87 S N -1.235 114.393 115.700 -0.121 0.000 2.536 87 S HA 0.856 5.322 4.470 -0.008 0.000 0.298 87 S C -1.102 173.627 174.600 0.215 0.000 1.083 87 S CA -0.685 57.585 58.200 0.117 0.000 0.995 87 S CB 2.320 65.579 63.200 0.098 0.000 1.058 87 S HN 1.867 nan 8.310 nan 0.000 0.488 88 F N 2.041 122.107 119.950 0.193 0.000 2.539 88 F HA 0.639 5.161 4.527 -0.008 0.000 0.318 88 F C -1.666 174.237 175.800 0.171 0.000 1.135 88 F CA -0.594 57.523 58.000 0.196 0.000 0.915 88 F CB 1.507 40.631 39.000 0.207 0.000 1.176 88 F HN 0.880 nan 8.300 nan 0.000 0.440 89 D N 3.773 123.813 120.400 -0.600 0.000 2.645 89 D HA 0.415 5.050 4.640 -0.008 0.000 0.228 89 D C -1.960 174.012 176.300 -0.547 0.000 1.148 89 D CA -0.589 53.138 54.000 -0.454 0.000 0.860 89 D CB 2.022 42.792 40.800 -0.050 0.000 1.548 89 D HN 0.469 nan 8.370 nan 0.000 0.460 90 Y N 0.231 120.344 120.300 -0.311 0.000 2.492 90 Y HA 0.675 5.220 4.550 -0.008 0.000 0.346 90 Y C 0.128 176.089 175.900 0.102 0.000 0.997 90 Y CA 0.348 58.382 58.100 -0.110 0.000 1.025 90 Y CB 1.962 40.404 38.460 -0.031 0.000 1.263 90 Y HN 0.976 nan 8.280 nan 0.000 0.454 91 G N 4.003 112.371 108.800 -0.720 0.000 2.302 91 G HA2 0.033 3.989 3.960 -0.008 0.000 0.264 91 G HA3 0.033 3.989 3.960 -0.008 0.000 0.264 91 G C -1.735 173.036 174.900 -0.215 0.000 1.335 91 G CA -1.189 43.685 45.100 -0.377 0.000 0.982 91 G HN 0.746 nan 8.290 nan 0.000 0.473 92 R N 0.859 121.361 120.500 0.004 0.000 2.267 92 R HA 0.540 4.876 4.340 -0.008 0.000 0.319 92 R C -0.422 175.988 176.300 0.184 0.000 1.067 92 R CA -0.174 55.960 56.100 0.057 0.000 0.936 92 R CB 0.300 30.634 30.300 0.058 0.000 1.006 92 R HN 0.610 nan 8.270 nan 0.000 0.452 93 N N 2.300 121.112 118.700 0.187 0.000 3.243 93 N HA 0.193 4.928 4.740 -0.008 0.000 0.280 93 N C -1.805 173.650 175.510 -0.090 0.000 1.545 93 N CA -0.647 52.432 53.050 0.048 0.000 0.854 93 N CB 0.661 39.040 38.487 -0.181 0.000 1.612 93 N HN 0.308 nan 8.380 nan 0.000 0.577 94 Y N 0.445 120.627 120.300 -0.197 0.000 2.304 94 Y HA 0.433 4.978 4.550 -0.008 0.000 0.328 94 Y C 1.493 176.997 175.900 -0.660 0.000 1.123 94 Y CA -0.005 57.919 58.100 -0.294 0.000 1.218 94 Y CB 0.788 39.153 38.460 -0.159 0.000 1.207 94 Y HN 0.472 nan 8.280 nan 0.000 0.495 95 G N 1.126 109.560 108.800 -0.610 0.000 2.544 95 G HA2 0.258 4.214 3.960 -0.008 0.000 0.242 95 G HA3 0.258 4.214 3.960 -0.008 0.000 0.242 95 G C 0.956 175.669 174.900 -0.311 0.000 1.247 95 G CA -0.194 44.448 45.100 -0.763 0.000 0.840 95 G HN 0.790 nan 8.290 nan 0.000 0.578 96 V N 0.827 120.577 119.914 -0.274 0.000 2.913 96 V HA -0.129 3.987 4.120 -0.008 0.000 0.260 96 V C 2.522 178.544 176.094 -0.121 0.000 1.098 96 V CA 1.451 63.661 62.300 -0.150 0.000 1.121 96 V CB -0.818 30.949 31.823 -0.093 0.000 0.714 96 V HN 0.409 nan 8.190 nan 0.000 0.487 97 V N -0.295 119.549 119.914 -0.117 0.000 2.490 97 V HA -0.259 3.856 4.120 -0.008 0.000 0.250 97 V C 2.396 178.390 176.094 -0.166 0.000 1.061 97 V CA 2.511 64.729 62.300 -0.136 0.000 1.064 97 V CB -1.103 30.644 31.823 -0.127 0.000 0.670 97 V HN 0.678 nan 8.190 nan 0.000 0.461 98 Y N 1.369 121.512 120.300 -0.261 0.000 2.497 98 Y HA -0.147 4.399 4.550 -0.007 0.000 0.292 98 Y C 2.086 177.829 175.900 -0.260 0.000 1.137 98 Y CA 0.943 58.886 58.100 -0.262 0.000 1.285 98 Y CB -0.332 38.048 38.460 -0.134 0.000 0.991 98 Y HN 0.369 nan 8.280 nan 0.000 0.556 99 D N -0.859 119.390 120.400 -0.251 0.000 2.182 99 D HA -0.170 4.465 4.640 -0.008 0.000 0.201 99 D C 2.138 178.092 176.300 -0.576 0.000 0.986 99 D CA 1.645 55.461 54.000 -0.307 0.000 0.847 99 D CB -0.101 40.588 40.800 -0.185 0.000 0.942 99 D HN 0.322 nan 8.370 nan 0.000 0.467 100 V N 0.274 119.780 119.914 -0.680 0.000 2.690 100 V HA -0.085 4.031 4.120 -0.008 0.000 0.240 100 V C 2.534 178.098 176.094 -0.884 0.000 1.078 100 V CA 1.537 63.174 62.300 -1.106 0.000 1.102 100 V CB -0.549 30.833 31.823 -0.736 0.000 0.800 100 V HN 0.264 nan 8.190 nan 0.000 0.479 101 T N -0.308 113.931 114.554 -0.524 0.000 2.962 101 T HA -0.159 4.187 4.350 -0.008 0.000 0.270 101 T C 1.945 176.473 174.700 -0.286 0.000 1.088 101 T CA 1.517 63.435 62.100 -0.303 0.000 1.127 101 T CB -0.542 68.187 68.868 -0.231 0.000 0.883 101 T HN 0.573 nan 8.240 nan 0.000 0.493 102 S N 0.103 115.393 115.700 -0.684 0.000 2.442 102 S HA -0.119 4.346 4.470 -0.008 0.000 0.236 102 S C 1.606 176.164 174.600 -0.070 0.000 1.007 102 S CA 0.488 58.259 58.200 -0.714 0.000 0.965 102 S CB -1.015 61.472 63.200 -1.189 0.000 0.773 102 S HN 0.662 nan 8.310 nan 0.000 0.504 103 W N 3.016 124.218 121.300 -0.163 0.000 2.364 103 W HA 0.028 4.682 4.660 -0.009 0.000 0.281 103 W C 2.555 179.138 176.519 0.106 0.000 1.219 103 W CA 1.346 58.698 57.345 0.011 0.000 1.220 103 W CB -1.595 27.871 29.460 0.010 0.000 1.127 103 W HN 0.635 nan 8.180 nan 0.000 0.556 104 T N -4.016 110.688 114.554 0.250 0.000 3.040 104 T HA 0.021 4.366 4.350 -0.008 0.000 0.250 104 T C 0.494 175.279 174.700 0.142 0.000 1.058 104 T CA 0.124 62.333 62.100 0.181 0.000 0.988 104 T CB 0.035 68.957 68.868 0.091 0.000 0.993 104 T HN -0.208 nan 8.240 nan 0.000 0.519 105 D N 2.605 123.089 120.400 0.140 0.000 2.845 105 D HA 0.205 4.840 4.640 -0.008 0.000 0.235 105 D C 0.860 177.211 176.300 0.085 0.000 1.158 105 D CA -0.310 53.782 54.000 0.153 0.000 0.990 105 D CB 0.048 41.017 40.800 0.280 0.000 1.094 105 D HN 0.377 nan 8.370 nan 0.000 0.486 106 V N -0.424 119.519 119.914 0.047 0.000 3.172 106 V HA 0.338 4.453 4.120 -0.008 0.000 0.343 106 V C 0.388 176.465 176.094 -0.028 0.000 1.429 106 V CA -0.574 61.705 62.300 -0.035 0.000 1.149 106 V CB -0.705 31.026 31.823 -0.153 0.000 1.106 106 V HN 0.055 nan 8.190 nan 0.000 0.526 107 L N 0.677 121.906 121.223 0.009 0.000 2.466 107 L HA 0.404 4.740 4.340 -0.008 0.000 0.257 107 L C -0.893 175.913 176.870 -0.108 0.000 1.189 107 L CA -1.397 53.444 54.840 0.001 0.000 0.813 107 L CB 0.560 42.666 42.059 0.079 0.000 1.118 107 L HN 0.042 nan 8.230 nan 0.000 0.471 108 P HA -0.156 nan 4.420 nan 0.000 0.215 108 P C 0.771 177.640 177.300 -0.719 0.000 1.153 108 P CA 1.135 63.942 63.100 -0.488 0.000 0.853 108 P CB 0.417 31.868 31.700 -0.415 0.000 0.788 109 E N -2.934 116.971 120.200 -0.491 0.000 2.717 109 E HA 0.164 4.509 4.350 -0.008 0.000 0.204 109 E C 0.706 177.033 176.600 -0.455 0.000 0.911 109 E CA 0.187 56.264 56.400 -0.539 0.000 1.370 109 E CB -0.325 28.935 29.700 -0.734 0.000 1.315 109 E HN -0.071 nan 8.360 nan 0.000 0.643 110 F N 0.696 120.652 119.950 0.010 0.000 2.317 110 F HA 0.655 5.177 4.527 -0.008 0.000 0.266 110 F C 1.526 177.375 175.800 0.082 0.000 0.913 110 F CA 0.245 58.264 58.000 0.032 0.000 1.117 110 F CB -0.555 38.437 39.000 -0.014 0.000 1.980 110 F HN 0.166 nan 8.300 nan 0.000 0.600 111 G N -0.965 108.079 108.800 0.407 0.000 2.860 111 G HA2 0.343 4.298 3.960 -0.008 0.000 0.553 111 G HA3 0.343 4.298 3.960 -0.008 0.000 0.553 111 G C 0.571 175.541 174.900 0.117 0.000 1.439 111 G CA -0.210 45.030 45.100 0.234 0.000 0.879 111 G HN 1.930 nan 8.290 nan 0.000 0.545 112 G N -0.878 107.946 108.800 0.041 0.000 2.179 112 G HA2 0.015 3.970 3.960 -0.008 0.000 0.257 112 G HA3 0.015 3.970 3.960 -0.008 0.000 0.257 112 G C 0.522 175.125 174.900 -0.494 0.000 1.010 112 G CA 1.379 46.438 45.100 -0.068 0.000 0.736 112 G HN 2.330 nan 8.290 nan 0.000 0.513 113 D N -0.647 119.559 120.400 -0.324 0.000 2.696 113 D HA 0.142 4.777 4.640 -0.008 0.000 0.269 113 D C 1.498 177.665 176.300 -0.221 0.000 1.319 113 D CA 0.589 54.410 54.000 -0.299 0.000 0.826 113 D CB -0.654 40.109 40.800 -0.062 0.000 1.086 113 D HN 0.432 nan 8.370 nan 0.000 0.481 114 T N -2.620 111.777 114.554 -0.263 0.000 3.129 114 T HA 0.138 4.483 4.350 -0.008 0.000 0.251 114 T C 0.482 175.220 174.700 0.062 0.000 1.117 114 T CA 0.214 62.286 62.100 -0.046 0.000 1.034 114 T CB -0.657 68.243 68.868 0.053 0.000 0.968 114 T HN 0.353 nan 8.240 nan 0.000 0.526 115 Y N -1.657 118.680 120.300 0.062 0.000 2.715 115 Y HA 0.852 5.397 4.550 -0.008 0.000 0.331 115 Y C 0.107 176.037 175.900 0.050 0.000 1.197 115 Y CA -1.760 56.382 58.100 0.070 0.000 1.079 115 Y CB 0.903 39.416 38.460 0.088 0.000 1.298 115 Y HN 0.092 nan 8.280 nan 0.000 0.477 116 G N -0.078 108.854 108.800 0.220 0.000 3.022 116 G HA2 0.531 4.486 3.960 -0.008 0.000 0.284 116 G HA3 0.531 4.486 3.960 -0.008 0.000 0.284 116 G C -1.378 173.589 174.900 0.112 0.000 1.375 116 G CA -0.778 44.370 45.100 0.081 0.000 0.902 116 G HN 1.035 nan 8.290 nan 0.000 0.538 117 S N -0.545 115.148 115.700 -0.011 0.000 2.601 117 S HA 0.372 4.837 4.470 -0.008 0.000 0.271 117 S C -0.129 174.428 174.600 -0.073 0.000 1.305 117 S CA 0.260 58.424 58.200 -0.060 0.000 1.022 117 S CB 1.171 64.286 63.200 -0.142 0.000 0.940 117 S HN 0.682 nan 8.310 nan 0.000 0.525 118 D N 0.610 120.963 120.400 -0.077 0.000 2.689 118 D HA -0.200 4.435 4.640 -0.008 0.000 0.237 118 D C -0.431 175.800 176.300 -0.115 0.000 1.148 118 D CA 0.887 54.824 54.000 -0.106 0.000 0.656 118 D CB -1.608 39.110 40.800 -0.136 0.000 1.050 118 D HN 0.844 nan 8.370 nan 0.000 0.426 119 N N 0.198 118.876 118.700 -0.036 0.000 2.813 119 N HA 0.246 4.982 4.740 -0.008 0.000 0.282 119 N C 0.384 175.975 175.510 0.135 0.000 1.748 119 N CA -0.458 52.605 53.050 0.020 0.000 0.860 119 N CB 0.394 38.973 38.487 0.153 0.000 1.204 119 N HN -0.053 nan 8.380 nan 0.000 0.490 120 F N -0.144 119.852 119.950 0.075 0.000 2.184 120 F HA -0.411 4.112 4.527 -0.008 0.000 0.318 120 F C 1.172 177.044 175.800 0.121 0.000 0.994 120 F CA 1.174 59.199 58.000 0.041 0.000 0.913 120 F CB -0.622 38.380 39.000 0.004 0.000 4.133 120 F HN 0.270 nan 8.300 nan 0.000 0.138 121 M N 0.411 120.225 119.600 0.356 0.000 2.637 121 M HA 0.151 4.626 4.480 -0.008 0.000 0.286 121 M C 0.863 177.237 176.300 0.124 0.000 1.246 121 M CA 0.288 55.777 55.300 0.315 0.000 0.978 121 M CB 0.275 33.012 32.600 0.228 0.000 1.417 121 M HN 0.440 nan 8.290 nan 0.000 0.487 122 Q N -0.082 119.792 119.800 0.123 0.000 2.339 122 Q HA 0.103 4.439 4.340 -0.008 0.000 0.205 122 Q C 1.318 177.259 176.000 -0.098 0.000 0.925 122 Q CA 0.748 56.542 55.803 -0.014 0.000 0.898 122 Q CB 0.838 29.601 28.738 0.042 0.000 1.013 122 Q HN 0.542 nan 8.270 nan 0.000 0.504 123 Q N -0.607 119.191 119.800 -0.002 0.000 2.795 123 Q HA 0.287 4.622 4.340 -0.008 0.000 0.402 123 Q C -0.842 175.095 176.000 -0.106 0.000 0.682 123 Q CA -0.586 55.171 55.803 -0.077 0.000 0.909 123 Q CB 1.130 29.881 28.738 0.023 0.000 1.569 123 Q HN 0.005 nan 8.270 nan 0.000 0.353 124 R N -0.263 120.080 120.500 -0.262 0.000 2.543 124 R HA 0.542 4.878 4.340 -0.008 0.000 0.277 124 R C -0.084 176.212 176.300 -0.007 0.000 1.074 124 R CA 0.450 56.375 56.100 -0.293 0.000 1.076 124 R CB 0.812 30.826 30.300 -0.476 0.000 0.993 124 R HN 0.605 nan 8.270 nan 0.000 0.459 125 G N 1.363 110.244 108.800 0.136 0.000 2.576 125 G HA2 0.180 4.136 3.960 -0.008 0.000 0.290 125 G HA3 0.180 4.136 3.960 -0.008 0.000 0.290 125 G C -1.480 173.264 174.900 -0.261 0.000 1.442 125 G CA -1.017 44.040 45.100 -0.072 0.000 0.792 125 G HN 0.578 nan 8.290 nan 0.000 0.491 126 N N -0.448 118.050 118.700 -0.336 0.000 2.530 126 N HA 0.464 5.200 4.740 -0.008 0.000 0.277 126 N C 0.908 176.139 175.510 -0.464 0.000 1.168 126 N CA 0.730 53.602 53.050 -0.297 0.000 0.979 126 N CB 1.328 39.715 38.487 -0.166 0.000 1.141 126 N HN 1.521 nan 8.380 nan 0.000 0.459 127 G N 0.567 109.136 108.800 -0.384 0.000 2.225 127 G HA2 -0.268 3.688 3.960 -0.008 0.000 0.264 127 G HA3 -0.268 3.688 3.960 -0.008 0.000 0.264 127 G C -0.653 174.087 174.900 -0.265 0.000 1.060 127 G CA -0.412 44.493 45.100 -0.326 0.000 0.833 127 G HN 0.385 nan 8.290 nan 0.000 0.498 128 F N 0.834 120.654 119.950 -0.217 0.000 2.438 128 F HA 0.593 5.115 4.527 -0.008 0.000 0.356 128 F C 0.809 176.608 175.800 -0.001 0.000 1.099 128 F CA -0.443 57.514 58.000 -0.071 0.000 1.185 128 F CB 1.603 40.534 39.000 -0.116 0.000 1.115 128 F HN 0.389 nan 8.300 nan 0.000 0.526 129 A N 3.087 126.186 122.820 0.465 0.000 2.256 129 A HA 0.672 4.987 4.320 -0.008 0.000 0.317 129 A C -0.410 177.347 177.584 0.289 0.000 1.318 129 A CA -0.414 51.871 52.037 0.414 0.000 0.894 129 A CB 0.098 19.470 19.000 0.620 0.000 1.165 129 A HN 0.669 nan 8.150 nan 0.000 0.525 130 T N 2.571 117.151 114.554 0.042 0.000 2.847 130 T HA 0.387 4.732 4.350 -0.008 0.000 0.291 130 T C -1.039 173.743 174.700 0.136 0.000 0.998 130 T CA -0.118 62.019 62.100 0.063 0.000 0.967 130 T CB 0.520 69.329 68.868 -0.099 0.000 0.954 130 T HN 0.501 nan 8.240 nan 0.000 0.441 131 Y N 3.817 124.207 120.300 0.149 0.000 2.320 131 Y HA 0.610 5.155 4.550 -0.008 0.000 0.334 131 Y C 0.019 175.901 175.900 -0.030 0.000 1.055 131 Y CA -0.922 57.263 58.100 0.141 0.000 1.143 131 Y CB 0.677 39.247 38.460 0.183 0.000 1.193 131 Y HN 0.504 nan 8.280 nan 0.000 0.477 132 R N 4.701 124.706 120.500 -0.825 0.000 2.686 132 R HA 0.356 4.691 4.340 -0.008 0.000 0.286 132 R C -1.423 174.218 176.300 -1.098 0.000 0.969 132 R CA -1.112 54.511 56.100 -0.794 0.000 0.898 132 R CB 1.714 31.772 30.300 -0.404 0.000 1.183 132 R HN 0.645 nan 8.270 nan 0.000 0.456 133 N N 1.486 119.558 118.700 -1.047 0.000 2.410 133 N HA 0.208 4.943 4.740 -0.008 0.000 0.287 133 N C -1.522 173.676 175.510 -0.520 0.000 1.044 133 N CA -0.260 52.234 53.050 -0.926 0.000 0.881 133 N CB 2.141 39.803 38.487 -1.375 0.000 1.405 133 N HN 0.637 nan 8.380 nan 0.000 0.490 134 T N 0.181 114.544 114.554 -0.319 0.000 2.794 134 T HA 0.357 4.702 4.350 -0.008 0.000 0.280 134 T C -0.245 174.433 174.700 -0.037 0.000 0.987 134 T CA -0.451 61.567 62.100 -0.137 0.000 0.993 134 T CB 1.005 69.805 68.868 -0.112 0.000 0.939 134 T HN 0.475 nan 8.240 nan 0.000 0.449 135 D N 0.661 121.104 120.400 0.073 0.000 2.772 135 D HA -0.213 4.422 4.640 -0.008 0.000 0.233 135 D C 0.051 176.523 176.300 0.287 0.000 1.143 135 D CA 0.829 54.929 54.000 0.167 0.000 0.700 135 D CB -1.830 39.038 40.800 0.115 0.000 1.076 135 D HN 0.875 nan 8.370 nan 0.000 0.430 136 F N -0.119 119.910 119.950 0.132 0.000 2.489 136 F HA -0.337 4.186 4.527 -0.007 0.000 0.203 136 F C 0.341 176.355 175.800 0.356 0.000 1.030 136 F CA 0.963 59.114 58.000 0.252 0.000 0.877 136 F CB -1.575 37.622 39.000 0.329 0.000 0.855 136 F HN 0.182 nan 8.300 nan 0.000 0.832 137 F N 0.572 120.519 119.950 -0.005 0.000 3.084 137 F HA -0.223 4.299 4.527 -0.008 0.000 0.286 137 F C 1.536 177.382 175.800 0.076 0.000 0.855 137 F CA 1.377 59.373 58.000 -0.006 0.000 1.091 137 F CB -1.547 37.389 39.000 -0.107 0.000 1.177 137 F HN 1.090 nan 8.300 nan 0.000 0.542 138 G N -0.640 108.283 108.800 0.206 0.000 2.155 138 G HA2 -0.333 3.622 3.960 -0.008 0.000 0.257 138 G HA3 -0.333 3.622 3.960 -0.008 0.000 0.257 138 G C 0.775 175.802 174.900 0.212 0.000 0.983 138 G CA 0.432 45.639 45.100 0.178 0.000 0.676 138 G HN 0.564 nan 8.290 nan 0.000 0.528 139 L N -1.164 120.241 121.223 0.303 0.000 2.388 139 L HA 0.303 4.638 4.340 -0.008 0.000 0.209 139 L C 0.791 177.822 176.870 0.268 0.000 1.061 139 L CA 0.505 55.524 54.840 0.297 0.000 0.834 139 L CB 0.428 42.725 42.059 0.396 0.000 1.029 139 L HN 0.104 nan 8.230 nan 0.000 0.473 140 V N 0.673 120.780 119.914 0.323 0.000 2.325 140 V HA 0.229 4.344 4.120 -0.008 0.000 0.280 140 V C -0.927 175.322 176.094 0.258 0.000 1.016 140 V CA -0.950 61.500 62.300 0.250 0.000 0.818 140 V CB 1.136 33.071 31.823 0.187 0.000 1.019 140 V HN 0.054 nan 8.190 nan 0.000 0.434 141 D N 3.796 124.320 120.400 0.208 0.000 2.458 141 D HA 0.375 5.010 4.640 -0.008 0.000 0.243 141 D C 1.300 177.698 176.300 0.164 0.000 1.146 141 D CA 1.767 55.865 54.000 0.163 0.000 0.877 141 D CB 1.451 42.325 40.800 0.123 0.000 1.176 141 D HN 0.916 nan 8.370 nan 0.000 0.461 142 G N 1.633 110.491 108.800 0.096 0.000 2.195 142 G HA2 -0.268 3.687 3.960 -0.008 0.000 0.246 142 G HA3 -0.268 3.687 3.960 -0.008 0.000 0.246 142 G C 0.137 175.112 174.900 0.124 0.000 0.984 142 G CA -0.026 45.068 45.100 -0.009 0.000 0.633 142 G HN 0.476 nan 8.290 nan 0.000 0.525 143 L N 2.248 123.656 121.223 0.308 0.000 2.259 143 L HA 0.696 5.031 4.340 -0.008 0.000 0.288 143 L C -0.554 176.511 176.870 0.326 0.000 1.051 143 L CA -1.338 53.744 54.840 0.403 0.000 0.824 143 L CB 0.492 42.782 42.059 0.385 0.000 1.206 143 L HN 0.171 nan 8.230 nan 0.000 0.429 144 N N 4.961 123.825 118.700 0.274 0.000 2.384 144 N HA 0.681 5.416 4.740 -0.008 0.000 0.301 144 N C -0.905 174.789 175.510 0.308 0.000 1.133 144 N CA -0.193 52.973 53.050 0.193 0.000 0.853 144 N CB 1.827 40.364 38.487 0.082 0.000 1.241 144 N HN 0.490 nan 8.380 nan 0.000 0.502 145 F N -1.480 118.513 119.950 0.073 0.000 2.685 145 F HA 0.912 5.434 4.527 -0.008 0.000 0.315 145 F C -1.566 174.249 175.800 0.025 0.000 1.126 145 F CA -1.268 56.779 58.000 0.079 0.000 0.950 145 F CB 1.125 40.218 39.000 0.155 0.000 1.360 145 F HN 0.496 nan 8.300 nan 0.000 0.469 146 A N 1.357 124.281 122.820 0.173 0.000 2.520 146 A HA 0.789 5.104 4.320 -0.008 0.000 0.298 146 A C -2.158 175.584 177.584 0.264 0.000 1.051 146 A CA -0.818 51.249 52.037 0.050 0.000 0.690 146 A CB 1.744 20.723 19.000 -0.035 0.000 1.281 146 A HN 1.018 nan 8.150 nan 0.000 0.402 147 V N 1.781 121.880 119.914 0.307 0.000 2.588 147 V HA 0.645 4.761 4.120 -0.008 0.000 0.304 147 V C -0.249 176.006 176.094 0.267 0.000 1.042 147 V CA -0.370 62.117 62.300 0.312 0.000 0.877 147 V CB 1.576 33.626 31.823 0.379 0.000 0.996 147 V HN 0.979 nan 8.190 nan 0.000 0.425 148 Q N 2.800 122.732 119.800 0.219 0.000 2.389 148 Q HA 0.601 4.937 4.340 -0.008 0.000 0.277 148 Q C -2.227 173.959 176.000 0.310 0.000 1.082 148 Q CA -0.724 55.218 55.803 0.230 0.000 0.810 148 Q CB 3.056 31.854 28.738 0.100 0.000 1.374 148 Q HN 0.772 nan 8.270 nan 0.000 0.422 149 Y N 1.503 121.950 120.300 0.245 0.000 2.462 149 Y HA 0.392 4.938 4.550 -0.008 0.000 0.346 149 Y C -1.455 174.618 175.900 0.288 0.000 0.976 149 Y CA -0.509 57.732 58.100 0.234 0.000 1.044 149 Y CB 2.097 40.682 38.460 0.208 0.000 1.230 149 Y HN 0.607 nan 8.280 nan 0.000 0.455 150 Q N 4.198 123.819 119.800 -0.298 0.000 2.325 150 Q HA 0.519 4.854 4.340 -0.008 0.000 0.270 150 Q C -0.539 175.202 176.000 -0.432 0.000 1.020 150 Q CA -0.888 54.781 55.803 -0.224 0.000 0.785 150 Q CB 1.578 30.182 28.738 -0.222 0.000 1.259 150 Q HN 1.026 nan 8.270 nan 0.000 0.452 151 G N 2.270 111.056 108.800 -0.024 0.000 2.569 151 G HA2 0.046 4.001 3.960 -0.008 0.000 0.249 151 G HA3 0.046 4.001 3.960 -0.008 0.000 0.249 151 G C -0.510 174.383 174.900 -0.010 0.000 1.216 151 G CA -0.341 44.830 45.100 0.117 0.000 0.845 151 G HN 0.723 nan 8.290 nan 0.000 0.568 152 Q N 0.353 120.171 119.800 0.030 0.000 2.286 152 Q HA -0.003 4.332 4.340 -0.008 0.000 0.290 152 Q C -0.585 175.417 176.000 0.002 0.000 1.049 152 Q CA 0.272 56.082 55.803 0.011 0.000 0.923 152 Q CB 0.229 28.993 28.738 0.043 0.000 1.183 152 Q HN 0.480 nan 8.270 nan 0.000 0.383 153 N N 3.591 122.274 118.700 -0.028 0.000 2.564 153 N HA 0.289 5.025 4.740 -0.008 0.000 0.248 153 N C -0.607 174.896 175.510 -0.012 0.000 0.986 153 N CA -0.071 52.961 53.050 -0.030 0.000 0.921 153 N CB 1.828 40.268 38.487 -0.079 0.000 1.136 153 N HN 0.760 nan 8.380 nan 0.000 0.509 154 G N 0.247 109.057 108.800 0.015 0.000 3.134 154 G HA2 0.260 4.215 3.960 -0.008 0.000 0.158 154 G HA3 0.260 4.215 3.960 -0.008 0.000 0.158 154 G C -0.216 174.710 174.900 0.042 0.000 1.334 154 G CA -0.122 44.999 45.100 0.036 0.000 1.001 154 G HN 0.373 nan 8.290 nan 0.000 0.600 155 S N -1.133 114.598 115.700 0.051 0.000 2.652 155 S HA 0.449 4.914 4.470 -0.008 0.000 0.270 155 S C 0.446 175.084 174.600 0.062 0.000 1.243 155 S CA -0.361 57.870 58.200 0.051 0.000 0.999 155 S CB 0.856 64.072 63.200 0.028 0.000 0.973 155 S HN 1.044 nan 8.310 nan 0.000 0.544 156 V N 2.560 122.528 119.914 0.091 0.000 2.715 156 V HA 0.360 4.476 4.120 -0.008 0.000 0.299 156 V C 1.104 177.333 176.094 0.225 0.000 1.054 156 V CA 0.403 62.785 62.300 0.136 0.000 1.077 156 V CB 0.820 32.732 31.823 0.150 0.000 0.972 156 V HN 0.969 nan 8.190 nan 0.000 0.484 157 S N 2.089 117.895 115.700 0.177 0.000 2.503 157 S HA 0.241 4.706 4.470 -0.008 0.000 0.217 157 S C 1.092 175.771 174.600 0.132 0.000 0.999 157 S CA 0.282 58.593 58.200 0.186 0.000 0.914 157 S CB -0.288 62.968 63.200 0.094 0.000 0.782 157 S HN 1.523 nan 8.310 nan 0.000 0.520 158 G N 1.179 110.021 108.800 0.069 0.000 2.360 158 G HA2 0.334 4.289 3.960 -0.008 0.000 0.279 158 G HA3 0.334 4.289 3.960 -0.008 0.000 0.279 158 G C 0.299 174.971 174.900 -0.380 0.000 1.189 158 G CA -0.505 44.537 45.100 -0.096 0.000 0.941 158 G HN 0.426 nan 8.290 nan 0.000 0.445 159 E N 2.144 121.935 120.200 -0.683 0.000 2.204 159 E HA -0.127 4.218 4.350 -0.008 0.000 0.195 159 E C 1.337 177.553 176.600 -0.639 0.000 0.990 159 E CA 0.661 56.316 56.400 -1.243 0.000 0.821 159 E CB 0.227 29.467 29.700 -0.766 0.000 0.750 159 E HN 0.470 nan 8.360 nan 0.000 0.477 160 N N 1.103 119.617 118.700 -0.309 0.000 2.336 160 N HA -0.046 4.689 4.740 -0.008 0.000 0.189 160 N C 0.031 175.507 175.510 -0.057 0.000 1.113 160 N CA 0.252 53.217 53.050 -0.141 0.000 0.858 160 N CB 0.187 38.615 38.487 -0.098 0.000 0.970 160 N HN 0.156 nan 8.380 nan 0.000 0.471 161 D N 2.098 122.478 120.400 -0.035 0.000 2.424 161 D HA 0.029 4.664 4.640 -0.008 0.000 0.244 161 D C -1.291 175.070 176.300 0.102 0.000 1.134 161 D CA -1.382 52.648 54.000 0.049 0.000 0.881 161 D CB 2.026 42.881 40.800 0.091 0.000 1.191 161 D HN 0.037 nan 8.370 nan 0.000 0.445 162 P HA -0.083 nan 4.420 nan 0.000 0.220 162 P C 0.304 177.672 177.300 0.112 0.000 1.148 162 P CA 0.774 63.925 63.100 0.085 0.000 0.803 162 P CB 0.409 32.140 31.700 0.053 0.000 0.782 163 D N -1.100 119.371 120.400 0.118 0.000 2.340 163 D HA 0.025 4.661 4.640 -0.008 0.000 0.220 163 D C 0.402 176.796 176.300 0.157 0.000 1.039 163 D CA -0.152 53.917 54.000 0.116 0.000 0.866 163 D CB -0.642 40.208 40.800 0.084 0.000 0.913 163 D HN 0.171 nan 8.370 nan 0.000 0.523 164 F N 1.996 121.974 119.950 0.046 0.000 2.529 164 F HA 0.071 4.594 4.527 -0.008 0.000 0.365 164 F C 1.643 177.482 175.800 0.064 0.000 1.102 164 F CA 0.478 58.503 58.000 0.042 0.000 1.271 164 F CB 1.014 40.024 39.000 0.017 0.000 1.120 164 F HN -0.165 nan 8.300 nan 0.000 0.579 165 T N 0.796 114.901 114.554 -0.748 0.000 3.010 165 T HA 0.346 4.691 4.350 -0.008 0.000 0.252 165 T C 1.335 175.479 174.700 -0.926 0.000 0.963 165 T CA 0.442 62.227 62.100 -0.524 0.000 0.952 165 T CB 0.063 68.906 68.868 -0.043 0.000 1.182 165 T HN 1.395 nan 8.240 nan 0.000 0.495 166 G N 1.408 109.400 108.800 -1.348 0.000 2.176 166 G HA2 -0.164 3.791 3.960 -0.008 0.000 0.232 166 G HA3 -0.164 3.791 3.960 -0.008 0.000 0.232 166 G C -0.108 174.325 174.900 -0.777 0.000 0.986 166 G CA 0.063 44.581 45.100 -0.970 0.000 0.643 166 G HN 0.780 nan 8.290 nan 0.000 0.522 167 H N -0.219 118.523 119.070 -0.547 0.000 2.466 167 H HA 0.474 5.025 4.556 -0.008 0.000 0.338 167 H C 1.117 176.342 175.328 -0.172 0.000 1.091 167 H CA 0.106 55.873 56.048 -0.469 0.000 1.207 167 H CB 1.359 30.540 29.762 -0.969 0.000 1.466 167 H HN 1.153 nan 8.280 nan 0.000 0.493 168 G N 3.594 112.400 108.800 0.010 0.000 2.246 168 G HA2 -0.271 3.684 3.960 -0.008 0.000 0.273 168 G HA3 -0.271 3.684 3.960 -0.008 0.000 0.273 168 G C 0.244 175.164 174.900 0.033 0.000 1.055 168 G CA -0.092 45.043 45.100 0.058 0.000 0.851 168 G HN 0.605 nan 8.290 nan 0.000 0.500 169 I N 1.404 121.972 120.570 -0.003 0.000 2.648 169 I HA 0.365 4.530 4.170 -0.008 0.000 0.284 169 I C 1.283 177.420 176.117 0.033 0.000 1.153 169 I CA 0.956 62.266 61.300 0.017 0.000 1.426 169 I CB 0.738 38.751 38.000 0.022 0.000 1.381 169 I HN 0.400 nan 8.210 nan 0.000 0.571 170 T N 0.684 115.263 114.554 0.042 0.000 2.864 170 T HA 0.247 4.592 4.350 -0.008 0.000 0.289 170 T C 0.616 175.344 174.700 0.046 0.000 1.082 170 T CA -0.705 61.421 62.100 0.043 0.000 1.009 170 T CB 1.400 70.293 68.868 0.041 0.000 1.234 170 T HN 0.685 nan 8.240 nan 0.000 0.526 171 N N 1.089 119.816 118.700 0.045 0.000 2.166 171 N HA -0.174 4.561 4.740 -0.008 0.000 0.186 171 N C 0.800 176.337 175.510 0.044 0.000 1.019 171 N CA 1.331 54.408 53.050 0.045 0.000 0.856 171 N CB -0.467 38.047 38.487 0.044 0.000 0.993 171 N HN 0.681 nan 8.380 nan 0.000 0.426 172 N N 0.080 118.804 118.700 0.040 0.000 2.714 172 N HA 0.210 4.945 4.740 -0.008 0.000 0.298 172 N C 0.092 175.618 175.510 0.027 0.000 1.298 172 N CA -0.360 52.710 53.050 0.034 0.000 1.007 172 N CB -0.158 38.347 38.487 0.029 0.000 1.318 172 N HN 0.312 nan 8.380 nan 0.000 0.516 173 G N 0.916 109.738 108.800 0.037 0.000 2.614 173 G HA2 0.329 4.284 3.960 -0.008 0.000 0.239 173 G HA3 0.329 4.284 3.960 -0.008 0.000 0.239 173 G C 0.293 175.209 174.900 0.028 0.000 1.240 173 G CA -0.298 44.825 45.100 0.038 0.000 0.842 173 G HN 0.681 nan 8.290 nan 0.000 0.584 174 R N -0.111 120.403 120.500 0.023 0.000 2.756 174 R HA 0.323 4.658 4.340 -0.008 0.000 0.273 174 R C -1.005 175.304 176.300 0.016 0.000 1.030 174 R CA -0.956 55.149 56.100 0.010 0.000 0.887 174 R CB 0.427 30.717 30.300 -0.017 0.000 1.274 174 R HN 0.463 nan 8.270 nan 0.000 0.461 175 K N 0.284 120.685 120.400 0.002 0.000 2.355 175 K HA 0.261 4.576 4.320 -0.008 0.000 0.270 175 K C 1.339 177.953 176.600 0.022 0.000 1.003 175 K CA 0.601 56.892 56.287 0.008 0.000 0.957 175 K CB 0.733 33.221 32.500 -0.020 0.000 0.939 175 K HN 0.668 nan 8.250 nan 0.000 0.482 176 A N 3.418 126.274 122.820 0.059 0.000 1.927 176 A HA -0.203 4.112 4.320 -0.008 0.000 0.220 176 A C 1.952 179.655 177.584 0.198 0.000 1.185 176 A CA 1.660 53.779 52.037 0.136 0.000 0.639 176 A CB -0.648 18.458 19.000 0.177 0.000 0.820 176 A HN 0.721 nan 8.150 nan 0.000 0.451 177 L N -1.869 119.391 121.223 0.062 0.000 2.265 177 L HA -0.127 4.208 4.340 -0.008 0.000 0.215 177 L C 2.254 179.132 176.870 0.013 0.000 1.117 177 L CA 1.196 56.025 54.840 -0.018 0.000 0.782 177 L CB -0.237 41.681 42.059 -0.234 0.000 0.914 177 L HN 0.332 nan 8.230 nan 0.000 0.441 178 R N -1.329 119.147 120.500 -0.039 0.000 2.509 178 R HA 0.179 4.515 4.340 -0.008 0.000 0.300 178 R C 0.192 176.416 176.300 -0.126 0.000 0.985 178 R CA -0.181 55.856 56.100 -0.105 0.000 1.092 178 R CB 0.528 30.764 30.300 -0.107 0.000 1.237 178 R HN 0.371 nan 8.270 nan 0.000 0.546 179 Q N 1.378 121.123 119.800 -0.091 0.000 2.249 179 Q HA 0.237 4.572 4.340 -0.008 0.000 0.226 179 Q C -0.257 175.614 176.000 -0.214 0.000 0.983 179 Q CA -0.350 55.397 55.803 -0.094 0.000 0.930 179 Q CB 1.060 29.798 28.738 0.000 0.000 1.193 179 Q HN 0.217 nan 8.270 nan 0.000 0.508 180 N N -1.407 117.225 118.700 -0.115 0.000 2.636 180 N HA 0.285 5.020 4.740 -0.008 0.000 0.261 180 N C -0.952 174.577 175.510 0.031 0.000 1.195 180 N CA -0.525 52.505 53.050 -0.034 0.000 0.902 180 N CB 1.072 39.519 38.487 -0.067 0.000 1.627 180 N HN 0.619 nan 8.380 nan 0.000 0.491 181 G N -0.050 108.800 108.800 0.084 0.000 2.525 181 G HA2 0.235 4.190 3.960 -0.008 0.000 0.287 181 G HA3 0.235 4.190 3.960 -0.008 0.000 0.287 181 G C -0.477 174.416 174.900 -0.011 0.000 1.350 181 G CA -0.336 44.787 45.100 0.039 0.000 1.039 181 G HN 0.624 nan 8.290 nan 0.000 0.513 182 D N -0.188 120.196 120.400 -0.028 0.000 2.455 182 D HA 0.429 5.065 4.640 -0.008 0.000 0.241 182 D C 0.552 176.744 176.300 -0.180 0.000 1.138 182 D CA 0.843 54.765 54.000 -0.130 0.000 0.877 182 D CB 1.219 42.018 40.800 -0.001 0.000 1.187 182 D HN 0.532 nan 8.370 nan 0.000 0.451 183 G N -0.065 108.522 108.800 -0.355 0.000 2.612 183 G HA2 0.582 4.538 3.960 -0.008 0.000 0.298 183 G HA3 0.582 4.538 3.960 -0.008 0.000 0.298 183 G C -1.242 173.521 174.900 -0.228 0.000 1.336 183 G CA -0.501 44.475 45.100 -0.207 0.000 0.953 183 G HN 0.325 nan 8.290 nan 0.000 0.482 184 V N -0.096 119.783 119.914 -0.060 0.000 2.789 184 V HA 0.968 5.084 4.120 -0.008 0.000 0.311 184 V C 0.463 176.577 176.094 0.034 0.000 1.073 184 V CA -0.068 62.256 62.300 0.040 0.000 0.921 184 V CB 1.777 33.658 31.823 0.096 0.000 1.009 184 V HN 1.310 nan 8.190 nan 0.000 0.426 185 G N 1.150 109.991 108.800 0.069 0.000 2.684 185 G HA2 0.821 4.777 3.960 -0.008 0.000 0.290 185 G HA3 0.821 4.777 3.960 -0.008 0.000 0.290 185 G C -0.821 174.120 174.900 0.068 0.000 1.425 185 G CA -0.188 44.933 45.100 0.035 0.000 0.822 185 G HN 1.168 nan 8.290 nan 0.000 0.482 186 G N -0.905 107.924 108.800 0.047 0.000 2.718 186 G HA2 0.770 4.725 3.960 -0.008 0.000 0.295 186 G HA3 0.770 4.725 3.960 -0.008 0.000 0.295 186 G C -0.709 174.227 174.900 0.059 0.000 1.421 186 G CA 0.319 45.474 45.100 0.092 0.000 0.902 186 G HN 1.608 nan 8.290 nan 0.000 0.501 187 S N -0.432 115.323 115.700 0.092 0.000 2.569 187 S HA 0.850 5.315 4.470 -0.008 0.000 0.280 187 S C -0.958 173.727 174.600 0.142 0.000 1.111 187 S CA -0.806 57.429 58.200 0.058 0.000 0.887 187 S CB 1.958 65.147 63.200 -0.017 0.000 1.095 187 S HN 0.696 nan 8.310 nan 0.000 0.476 188 I N 1.890 122.530 120.570 0.116 0.000 2.569 188 I HA 0.531 4.696 4.170 -0.008 0.000 0.290 188 I C -0.713 175.502 176.117 0.163 0.000 1.088 188 I CA -0.544 60.864 61.300 0.180 0.000 1.047 188 I CB 2.645 40.734 38.000 0.150 0.000 1.237 188 I HN 0.969 nan 8.210 nan 0.000 0.421 189 T N 1.776 116.468 114.554 0.229 0.000 2.893 189 T HA 0.586 4.932 4.350 -0.008 0.000 0.293 189 T C -1.385 173.531 174.700 0.359 0.000 1.027 189 T CA -0.799 61.483 62.100 0.304 0.000 0.988 189 T CB 2.151 71.229 68.868 0.349 0.000 1.043 189 T HN 0.427 nan 8.240 nan 0.000 0.461 190 Y N 1.348 121.781 120.300 0.221 0.000 2.346 190 Y HA 0.579 5.124 4.550 -0.008 0.000 0.332 190 Y C -1.577 174.420 175.900 0.163 0.000 0.985 190 Y CA -1.078 57.121 58.100 0.165 0.000 1.112 190 Y CB 1.589 40.120 38.460 0.119 0.000 1.170 190 Y HN 0.781 nan 8.280 nan 0.000 0.447 191 D N 4.564 124.722 120.400 -0.404 0.000 2.192 191 D HA 0.342 4.977 4.640 -0.008 0.000 0.246 191 D C -1.812 174.198 176.300 -0.484 0.000 1.042 191 D CA 0.176 53.971 54.000 -0.341 0.000 0.847 191 D CB 1.421 42.093 40.800 -0.214 0.000 1.186 191 D HN 0.471 nan 8.370 nan 0.000 0.461 192 Y N 1.116 121.202 120.300 -0.356 0.000 2.313 192 Y HA 0.147 4.692 4.550 -0.008 0.000 0.320 192 Y C -0.768 175.133 175.900 0.001 0.000 1.171 192 Y CA -0.746 57.230 58.100 -0.206 0.000 1.093 192 Y CB 0.851 39.224 38.460 -0.144 0.000 1.224 192 Y HN 0.512 nan 8.280 nan 0.000 0.421 193 E N 4.559 124.476 120.200 -0.473 0.000 2.228 193 E HA -0.284 4.061 4.350 -0.008 0.000 0.213 193 E C 1.125 177.603 176.600 -0.204 0.000 1.282 193 E CA 1.207 57.386 56.400 -0.368 0.000 0.707 193 E CB -1.216 28.200 29.700 -0.473 0.000 1.150 193 E HN 1.337 nan 8.360 nan 0.000 0.362 194 G N -0.611 108.002 108.800 -0.312 0.000 2.417 194 G HA2 -0.369 3.586 3.960 -0.008 0.000 0.233 194 G HA3 -0.369 3.586 3.960 -0.008 0.000 0.233 194 G C 0.192 174.765 174.900 -0.545 0.000 1.103 194 G CA 0.223 44.978 45.100 -0.575 0.000 0.647 194 G HN 0.284 nan 8.290 nan 0.000 0.512 195 F N 1.850 121.731 119.950 -0.115 0.000 2.418 195 F HA 0.550 5.074 4.527 -0.006 0.000 0.341 195 F C 1.163 176.895 175.800 -0.114 0.000 1.120 195 F CA 0.741 58.735 58.000 -0.010 0.000 1.232 195 F CB 1.493 40.565 39.000 0.120 0.000 1.175 195 F HN 0.386 nan 8.300 nan 0.000 0.569 196 G N 0.504 109.336 108.800 0.053 0.000 2.682 196 G HA2 0.611 4.566 3.960 -0.008 0.000 0.300 196 G HA3 0.611 4.566 3.960 -0.008 0.000 0.300 196 G C -1.891 173.106 174.900 0.160 0.000 1.391 196 G CA -0.876 44.187 45.100 -0.063 0.000 0.990 196 G HN 0.753 nan 8.290 nan 0.000 0.501 197 V N -0.651 119.474 119.914 0.352 0.000 2.709 197 V HA 1.033 5.148 4.120 -0.008 0.000 0.308 197 V C 0.076 176.481 176.094 0.518 0.000 1.062 197 V CA -0.377 62.189 62.300 0.444 0.000 0.901 197 V CB 1.556 33.560 31.823 0.302 0.000 1.003 197 V HN 1.478 nan 8.190 nan 0.000 0.425 198 G N 1.684 110.700 108.800 0.359 0.000 2.706 198 G HA2 0.943 4.899 3.960 -0.008 0.000 0.297 198 G HA3 0.943 4.899 3.960 -0.008 0.000 0.297 198 G C -1.029 173.863 174.900 -0.012 0.000 1.403 198 G CA -0.309 44.836 45.100 0.075 0.000 0.954 198 G HN 1.661 nan 8.290 nan 0.000 0.500 199 A N -0.210 122.606 122.820 -0.008 0.000 2.475 199 A HA 1.037 5.352 4.320 -0.008 0.000 0.301 199 A C -0.336 177.235 177.584 -0.023 0.000 1.059 199 A CA -0.118 51.920 52.037 0.003 0.000 0.710 199 A CB 1.877 20.911 19.000 0.056 0.000 1.288 199 A HN 2.334 nan 8.150 nan 0.000 0.408 200 A N 0.749 123.551 122.820 -0.029 0.000 2.549 200 A HA 0.766 5.082 4.320 -0.008 0.000 0.297 200 A C -1.409 176.150 177.584 -0.042 0.000 1.061 200 A CA -0.473 51.537 52.037 -0.044 0.000 0.690 200 A CB 1.528 20.466 19.000 -0.105 0.000 1.287 200 A HN 1.584 nan 8.150 nan 0.000 0.402 201 V N 1.365 121.242 119.914 -0.062 0.000 2.760 201 V HA 0.817 4.932 4.120 -0.008 0.000 0.309 201 V C -0.140 175.861 176.094 -0.155 0.000 1.077 201 V CA -0.137 62.071 62.300 -0.153 0.000 0.910 201 V CB 2.050 33.808 31.823 -0.108 0.000 1.008 201 V HN 1.438 nan 8.190 nan 0.000 0.424 202 S N 1.980 117.538 115.700 -0.237 0.000 2.541 202 S HA 0.829 5.294 4.470 -0.008 0.000 0.280 202 S C -0.865 173.608 174.600 -0.212 0.000 1.112 202 S CA -0.630 57.475 58.200 -0.159 0.000 0.925 202 S CB 2.087 65.232 63.200 -0.093 0.000 1.067 202 S HN 0.907 nan 8.310 nan 0.000 0.479 203 S N 1.688 117.302 115.700 -0.144 0.000 2.779 203 S HA 0.686 5.151 4.470 -0.008 0.000 0.293 203 S C -1.172 173.352 174.600 -0.127 0.000 1.150 203 S CA -0.428 57.679 58.200 -0.154 0.000 1.057 203 S CB 0.891 64.022 63.200 -0.116 0.000 1.021 203 S HN 0.772 nan 8.310 nan 0.000 0.485 204 S N 3.706 119.296 115.700 -0.184 0.000 2.482 204 S HA 0.458 4.923 4.470 -0.008 0.000 0.303 204 S C -0.509 173.995 174.600 -0.160 0.000 1.091 204 S CA -0.811 57.305 58.200 -0.140 0.000 1.057 204 S CB 1.511 64.664 63.200 -0.078 0.000 1.031 204 S HN 0.761 nan 8.310 nan 0.000 0.485 205 K N 1.834 122.188 120.400 -0.076 0.000 2.326 205 K HA 0.224 4.540 4.320 -0.008 0.000 0.275 205 K C -0.273 176.315 176.600 -0.021 0.000 1.018 205 K CA -0.136 56.118 56.287 -0.055 0.000 0.962 205 K CB 0.494 32.985 32.500 -0.014 0.000 0.953 205 K HN 0.495 nan 8.250 nan 0.000 0.475 206 R N 1.448 121.917 120.500 -0.051 0.000 2.428 206 R HA 0.155 4.490 4.340 -0.008 0.000 0.294 206 R C 0.066 176.375 176.300 0.015 0.000 1.000 206 R CA -0.569 55.520 56.100 -0.017 0.000 0.960 206 R CB 1.471 31.684 30.300 -0.145 0.000 1.076 206 R HN 0.756 nan 8.270 nan 0.000 0.475 207 T N -1.906 112.678 114.554 0.050 0.000 2.788 207 T HA 0.022 4.367 4.350 -0.008 0.000 0.280 207 T C 0.931 175.699 174.700 0.114 0.000 0.984 207 T CA -0.636 61.522 62.100 0.097 0.000 0.972 207 T CB 0.765 69.701 68.868 0.113 0.000 1.039 207 T HN 0.783 nan 8.240 nan 0.000 0.530 208 W N 0.781 122.077 121.300 -0.007 0.000 2.358 208 W HA -0.048 4.608 4.660 -0.008 0.000 0.303 208 W C 1.599 178.095 176.519 -0.038 0.000 1.208 208 W CA 1.652 58.970 57.345 -0.045 0.000 1.274 208 W CB -0.344 29.078 29.460 -0.063 0.000 1.138 208 W HN 0.788 nan 8.180 nan 0.000 0.515 209 D N -0.251 120.351 120.400 0.336 0.000 2.149 209 D HA -0.242 4.394 4.640 -0.008 0.000 0.198 209 D C 2.038 178.373 176.300 0.058 0.000 0.990 209 D CA 1.677 55.805 54.000 0.213 0.000 0.839 209 D CB -0.721 40.215 40.800 0.226 0.000 0.948 209 D HN 0.395 nan 8.370 nan 0.000 0.460 210 Q N -0.271 119.576 119.800 0.078 0.000 2.226 210 Q HA -0.044 4.291 4.340 -0.008 0.000 0.204 210 Q C 0.975 176.994 176.000 0.032 0.000 0.975 210 Q CA 0.754 56.632 55.803 0.125 0.000 0.866 210 Q CB 0.105 28.834 28.738 -0.016 0.000 0.915 210 Q HN 0.232 nan 8.270 nan 0.000 0.440 211 N N -0.402 118.211 118.700 -0.145 0.000 2.205 211 N HA 0.070 4.806 4.740 -0.008 0.000 0.201 211 N C 0.050 175.340 175.510 -0.367 0.000 1.128 211 N CA 0.253 53.174 53.050 -0.215 0.000 0.867 211 N CB 0.693 39.038 38.487 -0.238 0.000 0.996 211 N HN 0.198 nan 8.380 nan 0.000 0.503 212 N N -0.443 117.945 118.700 -0.520 0.000 2.232 212 N HA 0.038 4.773 4.740 -0.008 0.000 0.240 212 N C -0.009 175.266 175.510 -0.391 0.000 1.307 212 N CA 0.268 52.906 53.050 -0.687 0.000 0.859 212 N CB 1.093 38.577 38.487 -1.671 0.000 1.260 212 N HN 0.102 nan 8.380 nan 0.000 0.501 213 T N -2.917 111.530 114.554 -0.179 0.000 3.266 213 T HA 0.370 4.715 4.350 -0.008 0.000 0.278 213 T C 1.135 175.819 174.700 -0.026 0.000 1.010 213 T CA 0.159 62.227 62.100 -0.052 0.000 0.909 213 T CB 0.328 69.205 68.868 0.016 0.000 1.122 213 T HN 0.182 nan 8.240 nan 0.000 0.536 214 G N 1.424 110.199 108.800 -0.041 0.000 2.143 214 G HA2 -0.222 3.733 3.960 -0.008 0.000 0.248 214 G HA3 -0.222 3.733 3.960 -0.008 0.000 0.248 214 G C -0.096 174.802 174.900 -0.003 0.000 0.991 214 G CA 0.132 45.220 45.100 -0.019 0.000 0.689 214 G HN 0.663 nan 8.290 nan 0.000 0.522 215 L N 0.887 122.123 121.223 0.022 0.000 2.375 215 L HA 0.642 4.977 4.340 -0.008 0.000 0.271 215 L C 1.533 178.464 176.870 0.101 0.000 1.107 215 L CA -1.156 53.710 54.840 0.044 0.000 0.806 215 L CB 0.924 43.042 42.059 0.099 0.000 1.146 215 L HN 0.359 nan 8.230 nan 0.000 0.447 216 I N -0.899 119.722 120.570 0.086 0.000 2.886 216 I HA 0.607 4.773 4.170 -0.008 0.000 0.299 216 I C 0.907 177.180 176.117 0.259 0.000 1.044 216 I CA -0.302 61.075 61.300 0.127 0.000 1.310 216 I CB 0.824 38.875 38.000 0.085 0.000 1.441 216 I HN 0.756 nan 8.210 nan 0.000 0.578 217 G N 2.699 111.627 108.800 0.214 0.000 2.341 217 G HA2 -0.187 3.768 3.960 -0.008 0.000 0.278 217 G HA3 -0.187 3.768 3.960 -0.008 0.000 0.278 217 G C 0.020 175.022 174.900 0.170 0.000 1.111 217 G CA 0.106 45.350 45.100 0.239 0.000 0.982 217 G HN 1.271 nan 8.290 nan 0.000 0.502 218 T N -1.597 113.011 114.554 0.091 0.000 2.899 218 T HA 0.924 5.269 4.350 -0.008 0.000 0.284 218 T C 0.711 175.391 174.700 -0.035 0.000 1.004 218 T CA 0.273 62.376 62.100 0.004 0.000 1.043 218 T CB 2.776 71.635 68.868 -0.015 0.000 1.013 218 T HN 2.117 nan 8.240 nan 0.000 0.518 219 G N 0.523 109.274 108.800 -0.082 0.000 2.321 219 G HA2 0.289 4.245 3.960 -0.008 0.000 0.298 219 G HA3 0.289 4.245 3.960 -0.008 0.000 0.298 219 G C -0.245 174.593 174.900 -0.104 0.000 1.385 219 G CA -0.065 44.988 45.100 -0.079 0.000 0.856 219 G HN 0.653 nan 8.290 nan 0.000 0.584 220 D N -0.642 119.708 120.400 -0.084 0.000 2.117 220 D HA 0.025 4.660 4.640 -0.008 0.000 0.198 220 D C 1.071 177.306 176.300 -0.109 0.000 0.982 220 D CA 1.295 55.248 54.000 -0.079 0.000 0.828 220 D CB 0.177 40.944 40.800 -0.056 0.000 0.967 220 D HN 0.448 nan 8.370 nan 0.000 0.464 221 R N -0.999 119.417 120.500 -0.140 0.000 2.837 221 R HA 0.744 5.079 4.340 -0.008 0.000 0.271 221 R C -1.202 174.923 176.300 -0.292 0.000 0.993 221 R CA -0.988 54.996 56.100 -0.194 0.000 0.931 221 R CB 2.239 32.452 30.300 -0.145 0.000 1.206 221 R HN -0.067 nan 8.270 nan 0.000 0.474 222 A N 1.761 124.296 122.820 -0.475 0.000 2.271 222 A HA 0.475 4.791 4.320 -0.008 0.000 0.317 222 A C -0.785 176.549 177.584 -0.416 0.000 1.245 222 A CA -0.523 51.125 52.037 -0.649 0.000 0.857 222 A CB 0.711 18.734 19.000 -1.627 0.000 1.175 222 A HN 0.725 nan 8.150 nan 0.000 0.512 223 E N 0.807 120.889 120.200 -0.195 0.000 2.288 223 E HA 0.638 4.983 4.350 -0.008 0.000 0.268 223 E C -0.771 175.790 176.600 -0.066 0.000 0.885 223 E CA -0.780 55.539 56.400 -0.135 0.000 0.767 223 E CB 2.431 32.123 29.700 -0.015 0.000 1.220 223 E HN 0.709 nan 8.360 nan 0.000 0.427 224 T N -0.866 113.529 114.554 -0.265 0.000 2.912 224 T HA 0.596 4.941 4.350 -0.008 0.000 0.299 224 T C -1.299 173.149 174.700 -0.421 0.000 1.052 224 T CA -0.751 61.245 62.100 -0.172 0.000 0.996 224 T CB 0.616 69.421 68.868 -0.106 0.000 1.070 224 T HN 0.353 nan 8.240 nan 0.000 0.465 225 Y N 0.555 120.879 120.300 0.041 0.000 2.329 225 Y HA 0.579 5.124 4.550 -0.007 0.000 0.328 225 Y C 0.222 176.134 175.900 0.020 0.000 0.992 225 Y CA -0.810 57.318 58.100 0.048 0.000 1.151 225 Y CB 2.428 40.948 38.460 0.101 0.000 1.150 225 Y HN 0.776 nan 8.280 nan 0.000 0.450 226 T N 2.359 116.977 114.554 0.107 0.000 2.841 226 T HA 0.734 5.080 4.350 -0.008 0.000 0.283 226 T C 0.009 174.749 174.700 0.067 0.000 1.000 226 T CA -0.887 61.241 62.100 0.047 0.000 0.977 226 T CB 1.629 70.461 68.868 -0.060 0.000 0.979 226 T HN 0.836 nan 8.240 nan 0.000 0.446 227 G N 0.534 109.404 108.800 0.115 0.000 2.542 227 G HA2 0.723 4.679 3.960 -0.008 0.000 0.311 227 G HA3 0.723 4.679 3.960 -0.008 0.000 0.311 227 G C -0.686 174.273 174.900 0.098 0.000 1.298 227 G CA -0.856 44.313 45.100 0.115 0.000 0.973 227 G HN 0.939 nan 8.290 nan 0.000 0.487 228 G N -0.309 108.534 108.800 0.073 0.000 2.667 228 G HA2 0.657 4.612 3.960 -0.008 0.000 0.298 228 G HA3 0.657 4.612 3.960 -0.008 0.000 0.298 228 G C -1.389 173.735 174.900 0.373 0.000 1.377 228 G CA -0.650 44.529 45.100 0.132 0.000 0.964 228 G HN 0.674 nan 8.290 nan 0.000 0.493 229 L N 0.515 121.996 121.223 0.429 0.000 2.409 229 L HA 0.765 5.101 4.340 -0.008 0.000 0.262 229 L C -0.421 176.599 176.870 0.251 0.000 0.992 229 L CA -0.985 54.073 54.840 0.363 0.000 0.817 229 L CB 2.931 45.130 42.059 0.235 0.000 1.350 229 L HN 0.852 nan 8.230 nan 0.000 0.411 230 K N 1.059 121.482 120.400 0.038 0.000 2.575 230 K HA 0.547 4.862 4.320 -0.008 0.000 0.279 230 K C -2.026 174.459 176.600 -0.192 0.000 0.969 230 K CA -0.995 55.159 56.287 -0.222 0.000 0.868 230 K CB 2.255 34.401 32.500 -0.590 0.000 1.457 230 K HN 0.374 nan 8.250 nan 0.000 0.426 231 Y N 1.291 121.311 120.300 -0.466 0.000 2.346 231 Y HA 0.407 4.953 4.550 -0.007 0.000 0.332 231 Y C -1.733 173.843 175.900 -0.541 0.000 0.985 231 Y CA -0.661 57.122 58.100 -0.529 0.000 1.112 231 Y CB 2.122 40.267 38.460 -0.524 0.000 1.170 231 Y HN 0.863 nan 8.280 nan 0.000 0.447 232 D N 5.129 124.970 120.400 -0.932 0.000 2.405 232 D HA 0.666 5.301 4.640 -0.008 0.000 0.264 232 D C -1.538 174.337 176.300 -0.707 0.000 1.240 232 D CA 0.099 53.744 54.000 -0.591 0.000 0.893 232 D CB 0.433 41.059 40.800 -0.290 0.000 1.198 232 D HN 0.798 nan 8.370 nan 0.000 0.514 233 A N 2.429 124.770 122.820 -0.799 0.000 2.586 233 A HA 0.579 4.894 4.320 -0.008 0.000 0.291 233 A C -0.097 177.311 177.584 -0.293 0.000 1.062 233 A CA -0.703 50.988 52.037 -0.577 0.000 0.666 233 A CB 0.499 19.066 19.000 -0.722 0.000 1.281 233 A HN 0.386 nan 8.150 nan 0.000 0.421 234 N N 1.509 120.099 118.700 -0.183 0.000 2.721 234 N HA -0.228 4.508 4.740 -0.008 0.000 0.249 234 N C 0.251 175.681 175.510 -0.134 0.000 1.072 234 N CA 0.755 53.752 53.050 -0.087 0.000 0.710 234 N CB -0.956 37.544 38.487 0.023 0.000 0.993 234 N HN 0.771 nan 8.380 nan 0.000 0.547 235 N N -2.513 116.035 118.700 -0.255 0.000 2.863 235 N HA -0.208 4.527 4.740 -0.008 0.000 0.245 235 N C -0.508 174.695 175.510 -0.512 0.000 1.001 235 N CA 1.492 54.264 53.050 -0.464 0.000 0.901 235 N CB -1.055 37.011 38.487 -0.701 0.000 1.124 235 N HN 0.583 nan 8.380 nan 0.000 0.582 236 I N 0.473 120.932 120.570 -0.185 0.000 2.392 236 I HA 0.271 4.436 4.170 -0.008 0.000 0.295 236 I C -0.226 175.909 176.117 0.030 0.000 0.985 236 I CA -0.791 60.517 61.300 0.014 0.000 1.221 236 I CB 1.174 39.292 38.000 0.197 0.000 1.366 236 I HN -0.035 nan 8.210 nan 0.000 0.467 237 Y N 7.137 127.401 120.300 -0.061 0.000 2.332 237 Y HA 0.621 5.167 4.550 -0.007 0.000 0.326 237 Y C -1.395 174.504 175.900 -0.003 0.000 0.978 237 Y CA -0.610 57.444 58.100 -0.076 0.000 1.205 237 Y CB 1.028 39.417 38.460 -0.117 0.000 1.131 237 Y HN 0.355 nan 8.280 nan 0.000 0.462 238 L N 5.707 126.690 121.223 -0.400 0.000 2.346 238 L HA 1.005 5.340 4.340 -0.008 0.000 0.274 238 L C -0.688 175.905 176.870 -0.460 0.000 1.007 238 L CA -1.064 53.620 54.840 -0.259 0.000 0.818 238 L CB 1.935 43.944 42.059 -0.083 0.000 1.284 238 L HN 0.727 nan 8.230 nan 0.000 0.424 239 A N 2.239 124.930 122.820 -0.215 0.000 2.589 239 A HA 0.940 5.256 4.320 -0.008 0.000 0.296 239 A C -1.583 176.015 177.584 0.022 0.000 1.062 239 A CA -0.290 51.686 52.037 -0.101 0.000 0.686 239 A CB 1.955 20.921 19.000 -0.057 0.000 1.282 239 A HN 0.826 nan 8.150 nan 0.000 0.404 240 A N 0.986 123.854 122.820 0.080 0.000 2.520 240 A HA 0.816 5.131 4.320 -0.008 0.000 0.298 240 A C -1.007 176.626 177.584 0.081 0.000 1.051 240 A CA -0.339 51.706 52.037 0.014 0.000 0.690 240 A CB 1.663 20.707 19.000 0.073 0.000 1.281 240 A HN 1.945 nan 8.150 nan 0.000 0.402 241 Q N 0.403 120.191 119.800 -0.021 0.000 2.331 241 Q HA 0.684 5.019 4.340 -0.008 0.000 0.272 241 Q C -1.802 174.293 176.000 0.158 0.000 1.062 241 Q CA -0.589 55.252 55.803 0.063 0.000 0.806 241 Q CB 1.699 30.438 28.738 0.001 0.000 1.312 241 Q HN 0.831 nan 8.270 nan 0.000 0.431 242 Y N 1.386 121.763 120.300 0.128 0.000 2.331 242 Y HA 0.688 5.234 4.550 -0.006 0.000 0.334 242 Y C -1.330 174.648 175.900 0.130 0.000 0.960 242 Y CA -0.365 57.858 58.100 0.204 0.000 1.130 242 Y CB 2.272 40.887 38.460 0.258 0.000 1.164 242 Y HN 0.828 nan 8.280 nan 0.000 0.458 243 T N 6.325 120.613 114.554 -0.443 0.000 2.848 243 T HA 0.304 4.649 4.350 -0.008 0.000 0.285 243 T C -1.254 173.158 174.700 -0.480 0.000 0.995 243 T CA -0.696 61.221 62.100 -0.305 0.000 0.970 243 T CB 1.477 70.273 68.868 -0.119 0.000 0.976 243 T HN 0.635 nan 8.240 nan 0.000 0.441 244 Q N 2.226 121.892 119.800 -0.223 0.000 2.333 244 Q HA 0.597 4.932 4.340 -0.008 0.000 0.265 244 Q C -0.541 175.439 176.000 -0.034 0.000 0.989 244 Q CA -0.648 55.061 55.803 -0.156 0.000 0.842 244 Q CB 1.029 29.775 28.738 0.013 0.000 1.262 244 Q HN 0.828 nan 8.270 nan 0.000 0.451 245 T N 0.245 114.674 114.554 -0.207 0.000 2.908 245 T HA 0.611 4.956 4.350 -0.008 0.000 0.290 245 T C -1.103 173.359 174.700 -0.396 0.000 1.034 245 T CA -0.518 61.506 62.100 -0.127 0.000 1.010 245 T CB 0.914 69.761 68.868 -0.036 0.000 1.068 245 T HN 0.419 nan 8.240 nan 0.000 0.481 246 Y N 1.098 121.415 120.300 0.028 0.000 2.329 246 Y HA 0.424 4.969 4.550 -0.008 0.000 0.328 246 Y C 0.549 176.399 175.900 -0.084 0.000 0.992 246 Y CA -1.116 56.985 58.100 0.003 0.000 1.151 246 Y CB 1.349 39.822 38.460 0.022 0.000 1.150 246 Y HN 0.810 nan 8.280 nan 0.000 0.450 247 N N 1.129 119.863 118.700 0.057 0.000 2.725 247 N HA -0.241 4.494 4.740 -0.008 0.000 0.249 247 N C 0.379 175.754 175.510 -0.224 0.000 1.103 247 N CA 1.111 54.128 53.050 -0.055 0.000 0.707 247 N CB -0.929 37.457 38.487 -0.167 0.000 1.043 247 N HN 0.798 nan 8.380 nan 0.000 0.553 248 A N -1.525 121.300 122.820 0.007 0.000 2.140 248 A HA 0.187 4.502 4.320 -0.008 0.000 0.199 248 A C 0.745 178.613 177.584 0.473 0.000 1.416 248 A CA 0.498 52.602 52.037 0.110 0.000 1.018 248 A CB 0.448 19.423 19.000 -0.042 0.000 1.117 248 A HN 0.160 nan 8.150 nan 0.000 0.480 249 T N 2.324 117.095 114.554 0.362 0.000 2.729 249 T HA 0.327 4.672 4.350 -0.008 0.000 0.296 249 T C 0.064 174.947 174.700 0.304 0.000 0.928 249 T CA -0.253 62.027 62.100 0.299 0.000 1.045 249 T CB 0.469 69.432 68.868 0.158 0.000 0.902 249 T HN 0.293 nan 8.240 nan 0.000 0.500 250 R N 2.190 122.796 120.500 0.177 0.000 2.489 250 R HA 0.228 4.563 4.340 -0.008 0.000 0.287 250 R C -0.415 175.824 176.300 -0.102 0.000 1.053 250 R CA -0.260 55.761 56.100 -0.131 0.000 1.036 250 R CB 0.491 30.664 30.300 -0.212 0.000 0.966 250 R HN 0.371 nan 8.270 nan 0.000 0.432 251 V N 4.862 124.677 119.914 -0.166 0.000 2.247 251 V HA 0.191 4.307 4.120 -0.008 0.000 0.262 251 V C 1.252 177.201 176.094 -0.241 0.000 1.096 251 V CA 0.474 62.688 62.300 -0.143 0.000 0.895 251 V CB 0.005 31.772 31.823 -0.094 0.000 1.141 251 V HN 1.173 nan 8.190 nan 0.000 0.478 252 G N 5.015 113.690 108.800 -0.208 0.000 2.651 252 G HA2 -0.346 3.609 3.960 -0.008 0.000 0.315 252 G HA3 -0.346 3.609 3.960 -0.008 0.000 0.315 252 G C 0.941 175.692 174.900 -0.249 0.000 1.258 252 G CA 0.701 45.672 45.100 -0.215 0.000 1.002 252 G HN 1.364 nan 8.290 nan 0.000 0.551 253 S N -0.084 115.471 115.700 -0.241 0.000 2.575 253 S HA 0.527 4.992 4.470 -0.008 0.000 0.237 253 S C 1.828 176.272 174.600 -0.261 0.000 0.975 253 S CA 0.694 58.746 58.200 -0.245 0.000 0.960 253 S CB 0.325 63.414 63.200 -0.183 0.000 0.822 253 S HN 0.597 nan 8.310 nan 0.000 0.472 254 L N 0.774 121.829 121.223 -0.280 0.000 2.477 254 L HA 0.440 4.776 4.340 -0.008 0.000 0.220 254 L C 1.558 178.274 176.870 -0.257 0.000 1.106 254 L CA 0.553 55.252 54.840 -0.235 0.000 0.851 254 L CB -0.273 41.651 42.059 -0.224 0.000 0.994 254 L HN 0.673 nan 8.230 nan 0.000 0.462 255 G N -1.484 107.053 108.800 -0.437 0.000 2.233 255 G HA2 -0.088 3.868 3.960 -0.008 0.000 0.162 255 G HA3 -0.088 3.868 3.960 -0.008 0.000 0.162 255 G C -1.844 172.659 174.900 -0.661 0.000 1.327 255 G CA -0.759 43.974 45.100 -0.613 0.000 1.187 255 G HN -0.047 nan 8.290 nan 0.000 0.479 256 W N 0.518 121.839 121.300 0.034 0.000 2.902 256 W HA 0.705 5.360 4.660 -0.008 0.000 0.346 256 W C 0.341 176.891 176.519 0.051 0.000 1.139 256 W CA -0.441 56.938 57.345 0.057 0.000 1.139 256 W CB 2.048 31.567 29.460 0.098 0.000 1.439 256 W HN 0.994 nan 8.180 nan 0.000 0.558 257 A N 2.035 125.023 122.820 0.279 0.000 2.409 257 A HA 0.111 4.427 4.320 -0.008 0.000 0.267 257 A C 1.097 178.775 177.584 0.157 0.000 1.127 257 A CA -0.133 52.009 52.037 0.175 0.000 0.795 257 A CB 0.176 19.244 19.000 0.114 0.000 1.061 257 A HN 0.675 nan 8.150 nan 0.000 0.502 258 N N 0.874 119.652 118.700 0.130 0.000 2.060 258 N HA -0.143 4.592 4.740 -0.008 0.000 0.195 258 N C 0.535 176.093 175.510 0.081 0.000 1.028 258 N CA 1.719 54.837 53.050 0.112 0.000 0.861 258 N CB -0.097 38.451 38.487 0.102 0.000 1.029 258 N HN 0.791 nan 8.380 nan 0.000 0.428 259 K N -0.646 119.759 120.400 0.009 0.000 2.502 259 K HA 0.610 4.925 4.320 -0.008 0.000 0.257 259 K C -1.973 174.553 176.600 -0.123 0.000 0.938 259 K CA -0.627 55.565 56.287 -0.158 0.000 0.819 259 K CB 2.213 34.623 32.500 -0.150 0.000 1.333 259 K HN -0.007 nan 8.250 nan 0.000 0.434 260 A N 3.053 125.757 122.820 -0.194 0.000 2.486 260 A HA 0.448 4.763 4.320 -0.008 0.000 0.300 260 A C -1.666 175.833 177.584 -0.141 0.000 1.048 260 A CA -0.721 51.254 52.037 -0.104 0.000 0.696 260 A CB 1.821 20.799 19.000 -0.036 0.000 1.278 260 A HN 0.681 nan 8.150 nan 0.000 0.405 261 Q N 1.905 121.658 119.800 -0.079 0.000 2.381 261 Q HA 0.348 4.683 4.340 -0.008 0.000 0.263 261 Q C -1.097 174.864 176.000 -0.064 0.000 1.030 261 Q CA -0.729 55.018 55.803 -0.094 0.000 0.772 261 Q CB 1.526 30.313 28.738 0.081 0.000 1.232 261 Q HN 0.690 nan 8.270 nan 0.000 0.476 262 N N 2.229 120.819 118.700 -0.184 0.000 2.399 262 N HA 0.507 5.243 4.740 -0.008 0.000 0.295 262 N C -1.424 174.128 175.510 0.070 0.000 1.048 262 N CA -0.269 52.758 53.050 -0.038 0.000 0.886 262 N CB 1.433 39.905 38.487 -0.026 0.000 1.185 262 N HN 0.434 nan 8.380 nan 0.000 0.487 263 F N 0.615 120.584 119.950 0.032 0.000 2.574 263 F HA 0.378 4.901 4.527 -0.008 0.000 0.313 263 F C -0.981 174.862 175.800 0.073 0.000 1.130 263 F CA -0.608 57.478 58.000 0.143 0.000 0.936 263 F CB 1.515 40.674 39.000 0.265 0.000 1.219 263 F HN 0.363 nan 8.300 nan 0.000 0.445 264 E N 4.374 124.222 120.200 -0.586 0.000 2.272 264 E HA 0.792 5.138 4.350 -0.008 0.000 0.269 264 E C -1.520 174.681 176.600 -0.664 0.000 0.877 264 E CA -1.297 54.812 56.400 -0.485 0.000 0.755 264 E CB 2.236 31.821 29.700 -0.191 0.000 1.192 264 E HN 0.709 nan 8.360 nan 0.000 0.422 265 A N 1.924 124.506 122.820 -0.396 0.000 2.486 265 A HA 0.736 5.052 4.320 -0.008 0.000 0.300 265 A C -1.526 176.051 177.584 -0.012 0.000 1.048 265 A CA -0.701 51.221 52.037 -0.192 0.000 0.696 265 A CB 2.009 20.952 19.000 -0.094 0.000 1.278 265 A HN 0.361 nan 8.150 nan 0.000 0.405 266 V N 0.906 120.843 119.914 0.039 0.000 2.888 266 V HA 0.863 4.978 4.120 -0.008 0.000 0.309 266 V C -0.719 175.439 176.094 0.106 0.000 1.114 266 V CA 0.180 62.537 62.300 0.095 0.000 0.940 266 V CB 1.894 33.801 31.823 0.140 0.000 1.021 266 V HN 2.040 nan 8.190 nan 0.000 0.426 267 A N 5.617 128.508 122.820 0.118 0.000 2.343 267 A HA 0.919 5.235 4.320 -0.008 0.000 0.308 267 A C -0.870 176.802 177.584 0.147 0.000 1.092 267 A CA -0.579 51.529 52.037 0.117 0.000 0.751 267 A CB 1.660 20.713 19.000 0.090 0.000 1.203 267 A HN 0.850 nan 8.150 nan 0.000 0.452 268 Q N 0.366 120.270 119.800 0.173 0.000 2.389 268 Q HA 0.540 4.875 4.340 -0.008 0.000 0.277 268 Q C -1.979 174.113 176.000 0.153 0.000 1.082 268 Q CA -0.613 55.285 55.803 0.158 0.000 0.810 268 Q CB 3.022 31.843 28.738 0.138 0.000 1.374 268 Q HN 0.757 nan 8.270 nan 0.000 0.422 269 Y N 0.830 121.111 120.300 -0.032 0.000 2.499 269 Y HA 0.388 4.933 4.550 -0.008 0.000 0.347 269 Y C -1.250 174.528 175.900 -0.204 0.000 0.987 269 Y CA -0.720 57.287 58.100 -0.156 0.000 1.044 269 Y CB 2.160 40.451 38.460 -0.281 0.000 1.245 269 Y HN 0.529 nan 8.280 nan 0.000 0.461 270 Q N 4.948 124.239 119.800 -0.849 0.000 2.394 270 Q HA 0.391 4.726 4.340 -0.008 0.000 0.259 270 Q C -1.947 173.702 176.000 -0.585 0.000 1.021 270 Q CA -0.344 55.150 55.803 -0.515 0.000 0.805 270 Q CB 0.198 28.693 28.738 -0.406 0.000 1.226 270 Q HN 0.556 nan 8.270 nan 0.000 0.476 271 F N 1.913 121.793 119.950 -0.117 0.000 2.459 271 F HA 0.099 4.622 4.527 -0.007 0.000 0.346 271 F C 1.312 177.006 175.800 -0.177 0.000 1.128 271 F CA 0.099 58.072 58.000 -0.045 0.000 1.268 271 F CB 0.773 39.640 39.000 -0.222 0.000 1.161 271 F HN 0.588 nan 8.300 nan 0.000 0.583 272 D N 1.664 122.164 120.400 0.167 0.000 2.219 272 D HA -0.192 4.443 4.640 -0.008 0.000 0.205 272 D C 1.968 178.334 176.300 0.110 0.000 0.970 272 D CA 1.340 55.394 54.000 0.091 0.000 0.851 272 D CB -0.303 40.577 40.800 0.133 0.000 0.943 272 D HN 0.548 nan 8.370 nan 0.000 0.488 273 F N -0.848 119.204 119.950 0.170 0.000 2.604 273 F HA 0.294 4.816 4.527 -0.008 0.000 0.298 273 F C 1.516 177.384 175.800 0.114 0.000 1.131 273 F CA 0.843 58.926 58.000 0.138 0.000 1.457 273 F CB 0.070 39.152 39.000 0.137 0.000 1.095 273 F HN -0.005 nan 8.300 nan 0.000 0.574 274 G N 0.424 108.974 108.800 -0.416 0.000 2.551 274 G HA2 -0.144 3.811 3.960 -0.008 0.000 0.186 274 G HA3 -0.144 3.811 3.960 -0.008 0.000 0.186 274 G C -0.378 174.269 174.900 -0.422 0.000 1.002 274 G CA -0.191 44.623 45.100 -0.477 0.000 0.723 274 G HN 0.412 nan 8.290 nan 0.000 0.481 275 L N 1.673 122.594 121.223 -0.503 0.000 2.397 275 L HA 0.793 5.129 4.340 -0.008 0.000 0.271 275 L C 0.606 177.541 176.870 0.108 0.000 1.148 275 L CA -0.275 54.512 54.840 -0.089 0.000 0.825 275 L CB 0.931 42.932 42.059 -0.096 0.000 1.117 275 L HN 0.228 nan 8.230 nan 0.000 0.456 276 R N 6.182 126.775 120.500 0.155 0.000 2.607 276 R HA 0.408 4.743 4.340 -0.008 0.000 0.278 276 R C -2.704 173.698 176.300 0.170 0.000 1.637 276 R CA -1.594 54.604 56.100 0.163 0.000 1.325 276 R CB 1.011 31.412 30.300 0.167 0.000 1.211 276 R HN 0.469 nan 8.270 nan 0.000 0.565 277 P HA 0.051 nan 4.420 nan 0.000 0.272 277 P C -0.859 176.538 177.300 0.161 0.000 1.223 277 P CA -0.106 63.118 63.100 0.207 0.000 0.784 277 P CB 1.588 33.445 31.700 0.261 0.000 0.923 278 S N 0.920 116.708 115.700 0.147 0.000 2.575 278 S HA 0.528 4.993 4.470 -0.008 0.000 0.278 278 S C -1.257 173.426 174.600 0.138 0.000 1.139 278 S CA -0.547 57.732 58.200 0.131 0.000 0.954 278 S CB 0.672 63.937 63.200 0.108 0.000 1.054 278 S HN 0.161 nan 8.310 nan 0.000 0.483 279 V N 3.066 123.059 119.914 0.131 0.000 2.709 279 V HA 0.986 5.101 4.120 -0.008 0.000 0.308 279 V C -0.056 176.111 176.094 0.121 0.000 1.062 279 V CA -0.405 61.972 62.300 0.128 0.000 0.901 279 V CB 1.415 33.309 31.823 0.117 0.000 1.003 279 V HN 1.123 nan 8.190 nan 0.000 0.425 280 A N 3.605 126.497 122.820 0.120 0.000 2.606 280 A HA 0.878 5.193 4.320 -0.008 0.000 0.293 280 A C -2.189 175.462 177.584 0.111 0.000 1.082 280 A CA -0.563 51.533 52.037 0.099 0.000 0.685 280 A CB 1.907 20.948 19.000 0.068 0.000 1.284 280 A HN 1.027 nan 8.150 nan 0.000 0.408 281 Y N 0.664 120.924 120.300 -0.068 0.000 2.406 281 Y HA 0.711 5.257 4.550 -0.007 0.000 0.340 281 Y C -1.866 173.919 175.900 -0.192 0.000 0.975 281 Y CA -0.969 57.071 58.100 -0.100 0.000 1.056 281 Y CB 1.589 40.068 38.460 0.031 0.000 1.210 281 Y HN 0.610 nan 8.280 nan 0.000 0.448 282 L N 5.881 126.506 121.223 -0.997 0.000 2.408 282 L HA 0.600 4.935 4.340 -0.008 0.000 0.268 282 L C -1.292 175.074 176.870 -0.839 0.000 0.986 282 L CA -0.529 53.829 54.840 -0.803 0.000 0.820 282 L CB 2.330 43.877 42.059 -0.854 0.000 1.303 282 L HN 0.712 nan 8.230 nan 0.000 0.411 283 Q N 0.804 120.379 119.800 -0.374 0.000 2.340 283 Q HA 0.765 5.100 4.340 -0.008 0.000 0.276 283 Q C -1.316 174.676 176.000 -0.013 0.000 1.048 283 Q CA -0.766 54.934 55.803 -0.170 0.000 0.832 283 Q CB 2.231 30.953 28.738 -0.026 0.000 1.373 283 Q HN 0.402 nan 8.270 nan 0.000 0.409 284 S N 1.665 117.363 115.700 -0.002 0.000 2.707 284 S HA 0.420 4.885 4.470 -0.008 0.000 0.312 284 S C -1.306 173.310 174.600 0.027 0.000 1.116 284 S CA -0.686 57.528 58.200 0.023 0.000 1.078 284 S CB 0.577 63.791 63.200 0.024 0.000 0.997 284 S HN 0.516 nan 8.310 nan 0.000 0.477 285 K N 3.441 123.858 120.400 0.029 0.000 2.334 285 K HA 0.394 4.709 4.320 -0.008 0.000 0.265 285 K C 0.512 177.109 176.600 -0.006 0.000 1.039 285 K CA -0.623 55.671 56.287 0.012 0.000 0.920 285 K CB 1.436 33.955 32.500 0.032 0.000 1.160 285 K HN 0.667 nan 8.250 nan 0.000 0.451 286 G N 3.034 111.821 108.800 -0.023 0.000 2.442 286 G HA2 0.128 4.083 3.960 -0.008 0.000 0.249 286 G HA3 0.128 4.083 3.960 -0.008 0.000 0.249 286 G C -0.337 174.545 174.900 -0.030 0.000 1.263 286 G CA -0.406 44.683 45.100 -0.019 0.000 0.846 286 G HN 0.326 nan 8.290 nan 0.000 0.555 287 K N 1.506 121.898 120.400 -0.013 0.000 2.345 287 K HA 0.238 4.553 4.320 -0.008 0.000 0.255 287 K C 0.109 176.723 176.600 0.022 0.000 0.934 287 K CA -1.126 55.160 56.287 -0.002 0.000 0.801 287 K CB 1.608 34.106 32.500 -0.004 0.000 1.137 287 K HN 0.611 nan 8.250 nan 0.000 0.424 288 N N 2.027 120.746 118.700 0.031 0.000 2.688 288 N HA -0.189 4.547 4.740 -0.008 0.000 0.258 288 N C 0.110 175.663 175.510 0.073 0.000 1.016 288 N CA 0.212 53.293 53.050 0.052 0.000 0.747 288 N CB -1.086 37.432 38.487 0.052 0.000 0.895 288 N HN 0.651 nan 8.380 nan 0.000 0.543 289 L N -0.559 120.716 121.223 0.085 0.000 2.217 289 L HA 0.116 4.451 4.340 -0.008 0.000 0.211 289 L C 2.000 178.958 176.870 0.148 0.000 1.107 289 L CA 0.820 55.730 54.840 0.118 0.000 0.783 289 L CB -0.812 41.320 42.059 0.123 0.000 0.919 289 L HN 0.685 nan 8.230 nan 0.000 0.442 290 G N -0.248 108.644 108.800 0.153 0.000 2.525 290 G HA2 -0.283 3.673 3.960 -0.008 0.000 0.248 290 G HA3 -0.283 3.673 3.960 -0.008 0.000 0.248 290 G C -0.234 174.786 174.900 0.201 0.000 1.238 290 G CA -0.367 44.817 45.100 0.141 0.000 0.926 290 G HN -0.059 nan 8.290 nan 0.000 0.574 291 V N 0.601 120.606 119.914 0.152 0.000 2.470 291 V HA 0.457 4.572 4.120 -0.008 0.000 0.276 291 V C 0.568 176.779 176.094 0.195 0.000 1.040 291 V CA 0.088 62.485 62.300 0.162 0.000 1.008 291 V CB 0.945 32.823 31.823 0.093 0.000 0.990 291 V HN 0.996 nan 8.190 nan 0.000 0.477 292 V N 4.150 124.240 119.914 0.293 0.000 2.488 292 V HA 0.654 4.769 4.120 -0.008 0.000 0.293 292 V C 0.404 176.614 176.094 0.195 0.000 1.027 292 V CA -0.321 62.104 62.300 0.208 0.000 0.862 292 V CB 1.185 33.108 31.823 0.167 0.000 1.008 292 V HN 1.247 nan 8.190 nan 0.000 0.428 293 A N 3.791 126.660 122.820 0.082 0.000 2.610 293 A HA 0.122 4.437 4.320 -0.008 0.000 0.299 293 A C 1.742 179.379 177.584 0.088 0.000 1.487 293 A CA 1.382 53.452 52.037 0.055 0.000 0.743 293 A CB -1.427 17.582 19.000 0.014 0.000 1.070 293 A HN 2.715 nan 8.150 nan 0.000 0.439 294 G N -1.887 106.961 108.800 0.080 0.000 2.199 294 G HA2 -0.249 3.706 3.960 -0.008 0.000 0.254 294 G HA3 -0.249 3.706 3.960 -0.008 0.000 0.254 294 G C 0.178 175.109 174.900 0.052 0.000 0.982 294 G CA 0.790 45.924 45.100 0.057 0.000 0.632 294 G HN 1.298 nan 8.290 nan 0.000 0.529 295 R N -0.198 120.357 120.500 0.092 0.000 2.750 295 R HA 0.470 4.805 4.340 -0.008 0.000 0.281 295 R C -1.002 175.262 176.300 -0.060 0.000 0.972 295 R CA -0.981 55.101 56.100 -0.030 0.000 0.912 295 R CB 1.263 31.487 30.300 -0.125 0.000 1.187 295 R HN 0.134 nan 8.270 nan 0.000 0.464 296 N N 1.172 119.761 118.700 -0.185 0.000 2.472 296 N HA 0.205 4.941 4.740 -0.008 0.000 0.277 296 N C -1.544 173.777 175.510 -0.316 0.000 1.081 296 N CA 0.210 53.190 53.050 -0.117 0.000 0.973 296 N CB 0.518 38.963 38.487 -0.069 0.000 1.105 296 N HN 0.322 nan 8.380 nan 0.000 0.470 297 Y N 0.711 121.034 120.300 0.037 0.000 2.536 297 Y HA 0.291 4.836 4.550 -0.008 0.000 0.347 297 Y C 0.690 176.584 175.900 -0.009 0.000 1.000 297 Y CA -0.816 57.286 58.100 0.004 0.000 1.051 297 Y CB 1.886 40.347 38.460 0.001 0.000 1.259 297 Y HN 0.515 nan 8.280 nan 0.000 0.468 298 D N -0.328 120.147 120.400 0.124 0.000 2.949 298 D HA 0.072 4.707 4.640 -0.008 0.000 0.247 298 D C -0.810 175.508 176.300 0.030 0.000 1.552 298 D CA 0.583 54.620 54.000 0.062 0.000 1.231 298 D CB 0.261 41.078 40.800 0.028 0.000 0.990 298 D HN 0.521 nan 8.370 nan 0.000 0.270 299 D N 1.094 121.492 120.400 -0.003 0.000 2.193 299 D HA 0.442 5.077 4.640 -0.008 0.000 0.244 299 D C -0.445 175.782 176.300 -0.121 0.000 1.064 299 D CA 0.013 53.985 54.000 -0.048 0.000 0.845 299 D CB 1.566 42.349 40.800 -0.028 0.000 1.148 299 D HN 0.092 nan 8.370 nan 0.000 0.464 300 E N 1.056 121.116 120.200 -0.232 0.000 2.343 300 E HA 0.199 4.544 4.350 -0.008 0.000 0.278 300 E C -1.203 175.216 176.600 -0.302 0.000 0.910 300 E CA -0.719 55.429 56.400 -0.420 0.000 0.757 300 E CB 2.167 31.200 29.700 -1.112 0.000 1.218 300 E HN 0.227 nan 8.360 nan 0.000 0.435 301 D N 2.441 122.724 120.400 -0.194 0.000 2.383 301 D HA 0.153 4.789 4.640 -0.008 0.000 0.252 301 D C 1.213 177.524 176.300 0.020 0.000 1.166 301 D CA 0.135 54.100 54.000 -0.059 0.000 0.879 301 D CB 1.012 41.808 40.800 -0.008 0.000 1.164 301 D HN 0.391 nan 8.370 nan 0.000 0.462 302 I N 1.422 122.035 120.570 0.072 0.000 2.731 302 I HA 0.029 4.194 4.170 -0.008 0.000 0.260 302 I C 0.501 176.671 176.117 0.088 0.000 1.138 302 I CA 0.350 61.739 61.300 0.148 0.000 1.461 302 I CB 0.263 38.332 38.000 0.115 0.000 1.128 302 I HN 0.159 nan 8.210 nan 0.000 0.438 303 L N 0.462 121.718 121.223 0.055 0.000 2.472 303 L HA 0.493 4.829 4.340 -0.008 0.000 0.260 303 L C -1.109 175.770 176.870 0.015 0.000 0.963 303 L CA -0.314 54.557 54.840 0.052 0.000 0.829 303 L CB 1.816 43.903 42.059 0.046 0.000 1.348 303 L HN -0.081 nan 8.230 nan 0.000 0.408 304 K N 4.147 124.571 120.400 0.040 0.000 2.636 304 K HA 0.444 4.759 4.320 -0.008 0.000 0.286 304 K C -2.262 174.358 176.600 0.034 0.000 1.100 304 K CA -0.524 55.733 56.287 -0.049 0.000 0.991 304 K CB 0.980 33.489 32.500 0.016 0.000 1.323 304 K HN 0.627 nan 8.250 nan 0.000 0.478 305 Y N -0.543 119.604 120.300 -0.255 0.000 2.609 305 Y HA 0.617 5.162 4.550 -0.007 0.000 0.336 305 Y C -1.629 174.173 175.900 -0.163 0.000 1.129 305 Y CA -1.226 56.765 58.100 -0.183 0.000 1.040 305 Y CB 1.001 39.343 38.460 -0.197 0.000 1.310 305 Y HN -0.048 nan 8.280 nan 0.000 0.460 306 V N 2.054 122.036 119.914 0.114 0.000 2.472 306 V HA 0.352 4.467 4.120 -0.008 0.000 0.290 306 V C -1.020 175.158 176.094 0.139 0.000 1.037 306 V CA -0.347 62.028 62.300 0.126 0.000 0.908 306 V CB 1.464 33.377 31.823 0.150 0.000 0.985 306 V HN 0.847 nan 8.190 nan 0.000 0.454 307 D N 3.004 123.489 120.400 0.141 0.000 2.425 307 D HA 0.584 5.219 4.640 -0.008 0.000 0.240 307 D C -1.088 175.308 176.300 0.159 0.000 1.080 307 D CA -0.171 53.942 54.000 0.188 0.000 0.836 307 D CB 1.722 42.694 40.800 0.287 0.000 1.125 307 D HN 0.300 nan 8.370 nan 0.000 0.525 308 V N 3.181 123.195 119.914 0.166 0.000 2.495 308 V HA 0.976 5.092 4.120 -0.008 0.000 0.298 308 V C 0.765 177.009 176.094 0.249 0.000 1.031 308 V CA -0.266 62.154 62.300 0.200 0.000 0.871 308 V CB 1.321 33.276 31.823 0.220 0.000 0.988 308 V HN 0.739 nan 8.190 nan 0.000 0.432 309 G N 2.597 111.521 108.800 0.206 0.000 2.488 309 G HA2 0.868 4.824 3.960 -0.008 0.000 0.301 309 G HA3 0.868 4.824 3.960 -0.008 0.000 0.301 309 G C -1.578 173.418 174.900 0.160 0.000 1.339 309 G CA 0.028 45.247 45.100 0.198 0.000 0.803 309 G HN 1.308 nan 8.290 nan 0.000 0.482 310 A N -0.902 122.007 122.820 0.149 0.000 2.577 310 A HA 0.823 5.138 4.320 -0.008 0.000 0.297 310 A C -0.731 176.918 177.584 0.108 0.000 1.060 310 A CA -0.298 51.816 52.037 0.129 0.000 0.697 310 A CB 1.538 20.622 19.000 0.141 0.000 1.281 310 A HN 1.152 nan 8.150 nan 0.000 0.402 311 T N 1.573 116.147 114.554 0.034 0.000 2.807 311 T HA 0.541 4.887 4.350 -0.008 0.000 0.279 311 T C -1.324 173.271 174.700 -0.175 0.000 0.993 311 T CA -0.048 61.991 62.100 -0.101 0.000 0.970 311 T CB 0.869 69.544 68.868 -0.321 0.000 0.950 311 T HN 0.555 nan 8.240 nan 0.000 0.441 312 Y N 3.004 123.104 120.300 -0.334 0.000 2.331 312 Y HA 0.499 5.045 4.550 -0.008 0.000 0.338 312 Y C -1.400 174.173 175.900 -0.545 0.000 0.976 312 Y CA -1.389 56.484 58.100 -0.377 0.000 1.137 312 Y CB 0.612 38.862 38.460 -0.349 0.000 1.172 312 Y HN 0.604 nan 8.280 nan 0.000 0.478 313 Y N 7.380 127.206 120.300 -0.790 0.000 2.454 313 Y HA 0.205 4.751 4.550 -0.008 0.000 0.345 313 Y C 0.323 175.791 175.900 -0.720 0.000 0.970 313 Y CA -0.519 57.256 58.100 -0.542 0.000 1.204 313 Y CB 0.236 38.501 38.460 -0.325 0.000 1.122 313 Y HN 0.681 nan 8.280 nan 0.000 0.514 314 F N 1.160 121.040 119.950 -0.117 0.000 2.102 314 F HA -0.190 4.332 4.527 -0.008 0.000 0.298 314 F C 0.961 176.774 175.800 0.021 0.000 1.105 314 F CA 1.224 59.234 58.000 0.016 0.000 1.239 314 F CB -0.183 38.903 39.000 0.143 0.000 0.991 314 F HN 0.567 nan 8.300 nan 0.000 0.474 315 N N -1.217 117.627 118.700 0.240 0.000 3.517 315 N HA 0.092 4.827 4.740 -0.008 0.000 0.329 315 N C -0.146 175.427 175.510 0.105 0.000 1.569 315 N CA -0.534 52.592 53.050 0.126 0.000 0.852 315 N CB 0.152 38.712 38.487 0.121 0.000 1.955 315 N HN -0.015 nan 8.380 nan 0.000 0.555 316 K N -1.077 119.345 120.400 0.038 0.000 2.504 316 K HA 0.175 4.490 4.320 -0.008 0.000 0.195 316 K C -0.053 176.557 176.600 0.018 0.000 1.036 316 K CA 1.189 57.475 56.287 -0.001 0.000 0.984 316 K CB -0.404 32.070 32.500 -0.043 0.000 0.788 316 K HN 0.455 nan 8.250 nan 0.000 0.488 317 N N -0.600 118.128 118.700 0.046 0.000 2.227 317 N HA 0.155 4.890 4.740 -0.008 0.000 0.196 317 N C -0.809 174.708 175.510 0.011 0.000 1.142 317 N CA -0.170 52.862 53.050 -0.030 0.000 0.887 317 N CB 0.651 39.142 38.487 0.006 0.000 1.022 317 N HN 0.049 nan 8.380 nan 0.000 0.500 318 M N 0.687 120.389 119.600 0.171 0.000 2.322 318 M HA 0.417 4.893 4.480 -0.008 0.000 0.286 318 M C -1.693 174.862 176.300 0.425 0.000 1.111 318 M CA -0.513 54.955 55.300 0.279 0.000 0.941 318 M CB 1.865 34.620 32.600 0.259 0.000 1.671 318 M HN 0.038 nan 8.290 nan 0.000 0.470 319 S N 1.533 117.466 115.700 0.387 0.000 2.625 319 S HA 0.923 5.388 4.470 -0.008 0.000 0.271 319 S C -1.043 173.706 174.600 0.249 0.000 1.161 319 S CA -0.706 57.642 58.200 0.247 0.000 0.820 319 S CB 2.033 65.210 63.200 -0.039 0.000 1.137 319 S HN 0.843 nan 8.310 nan 0.000 0.470 320 T N 0.817 115.436 114.554 0.108 0.000 2.900 320 T HA 0.764 5.110 4.350 -0.008 0.000 0.303 320 T C -2.068 172.659 174.700 0.044 0.000 1.142 320 T CA -0.551 61.591 62.100 0.069 0.000 1.007 320 T CB 1.129 70.108 68.868 0.185 0.000 1.156 320 T HN 1.210 nan 8.240 nan 0.000 0.490 321 Y N 0.644 120.954 120.300 0.017 0.000 2.597 321 Y HA 0.830 5.376 4.550 -0.008 0.000 0.340 321 Y C -1.626 174.303 175.900 0.049 0.000 1.097 321 Y CA -1.402 56.699 58.100 0.002 0.000 1.037 321 Y CB 0.906 39.346 38.460 -0.034 0.000 1.305 321 Y HN 0.491 nan 8.280 nan 0.000 0.463 322 V N 2.024 122.122 119.914 0.306 0.000 2.604 322 V HA 0.664 4.779 4.120 -0.008 0.000 0.305 322 V C -1.752 174.525 176.094 0.305 0.000 1.043 322 V CA -0.235 62.225 62.300 0.268 0.000 0.888 322 V CB 1.695 33.611 31.823 0.155 0.000 0.995 322 V HN 0.921 nan 8.190 nan 0.000 0.429 323 D N 4.170 124.768 120.400 0.331 0.000 2.896 323 D HA 0.353 4.988 4.640 -0.008 0.000 0.241 323 D C -2.010 174.601 176.300 0.518 0.000 1.188 323 D CA -0.140 54.068 54.000 0.346 0.000 0.879 323 D CB 1.867 42.777 40.800 0.182 0.000 1.553 323 D HN 0.497 nan 8.370 nan 0.000 0.515 324 Y N 3.152 123.624 120.300 0.288 0.000 2.447 324 Y HA 0.315 4.860 4.550 -0.008 0.000 0.325 324 Y C -0.703 175.247 175.900 0.083 0.000 0.976 324 Y CA -1.083 57.123 58.100 0.177 0.000 1.280 324 Y CB 0.862 39.394 38.460 0.120 0.000 1.104 324 Y HN 0.219 nan 8.280 nan 0.000 0.486 325 K N 7.793 128.066 120.400 -0.211 0.000 2.292 325 K HA 0.353 4.669 4.320 -0.008 0.000 0.290 325 K C -0.844 175.412 176.600 -0.572 0.000 1.083 325 K CA -0.191 55.766 56.287 -0.551 0.000 0.918 325 K CB 0.057 31.841 32.500 -1.192 0.000 1.089 325 K HN 0.758 nan 8.250 nan 0.000 0.473 326 I N 4.553 124.823 120.570 -0.499 0.000 2.269 326 I HA 0.038 4.203 4.170 -0.008 0.000 0.293 326 I C 0.305 176.331 176.117 -0.151 0.000 1.106 326 I CA -0.576 60.470 61.300 -0.423 0.000 1.248 326 I CB 0.322 38.096 38.000 -0.377 0.000 1.444 326 I HN 0.492 nan 8.210 nan 0.000 0.497 327 N N 6.539 125.147 118.700 -0.154 0.000 2.458 327 N HA 0.206 4.941 4.740 -0.008 0.000 0.270 327 N C 0.379 175.885 175.510 -0.007 0.000 1.102 327 N CA 0.076 53.080 53.050 -0.077 0.000 0.967 327 N CB 1.408 39.815 38.487 -0.134 0.000 1.078 327 N HN 0.575 nan 8.380 nan 0.000 0.471 328 L N 3.207 124.456 121.223 0.043 0.000 2.640 328 L HA 0.261 4.596 4.340 -0.008 0.000 0.230 328 L C 0.605 177.504 176.870 0.048 0.000 1.123 328 L CA -0.083 54.789 54.840 0.055 0.000 0.900 328 L CB 0.116 42.233 42.059 0.096 0.000 1.146 328 L HN 0.342 nan 8.230 nan 0.000 0.484 329 L N 0.724 121.971 121.223 0.039 0.000 2.456 329 L HA 0.085 4.420 4.340 -0.008 0.000 0.272 329 L C -0.054 176.836 176.870 0.034 0.000 1.189 329 L CA -0.001 54.863 54.840 0.040 0.000 0.846 329 L CB 0.366 42.449 42.059 0.040 0.000 1.111 329 L HN 0.054 nan 8.230 nan 0.000 0.475 330 D N 1.124 121.549 120.400 0.041 0.000 2.264 330 D HA 0.069 4.704 4.640 -0.008 0.000 0.249 330 D C -0.461 175.867 176.300 0.047 0.000 1.070 330 D CA -0.287 53.737 54.000 0.040 0.000 0.912 330 D CB 1.383 42.208 40.800 0.042 0.000 1.193 330 D HN 0.372 nan 8.370 nan 0.000 0.427 331 D N 1.128 121.551 120.400 0.039 0.000 2.344 331 D HA 0.085 4.721 4.640 -0.008 0.000 0.253 331 D C -0.474 175.858 176.300 0.054 0.000 1.255 331 D CA -0.168 53.856 54.000 0.039 0.000 0.894 331 D CB -0.166 40.650 40.800 0.027 0.000 1.067 331 D HN 0.325 nan 8.370 nan 0.000 0.492 332 N N 1.170 119.915 118.700 0.075 0.000 2.831 332 N HA 0.150 4.885 4.740 -0.008 0.000 0.276 332 N C 0.546 176.125 175.510 0.116 0.000 1.416 332 N CA -0.643 52.468 53.050 0.101 0.000 0.799 332 N CB 0.539 39.104 38.487 0.130 0.000 1.554 332 N HN 0.132 nan 8.380 nan 0.000 0.541 333 Q N -0.991 118.900 119.800 0.151 0.000 2.170 333 Q HA -0.039 4.296 4.340 -0.008 0.000 0.203 333 Q C 1.094 177.194 176.000 0.166 0.000 0.976 333 Q CA 1.369 57.264 55.803 0.153 0.000 0.858 333 Q CB -0.333 28.515 28.738 0.183 0.000 0.907 333 Q HN 0.596 nan 8.270 nan 0.000 0.433 334 F N 1.446 121.429 119.950 0.055 0.000 2.075 334 F HA -0.237 4.286 4.527 -0.007 0.000 0.297 334 F C 2.551 178.284 175.800 -0.112 0.000 1.113 334 F CA 1.958 59.878 58.000 -0.133 0.000 1.218 334 F CB -0.524 38.294 39.000 -0.304 0.000 0.984 334 F HN 0.085 nan 8.300 nan 0.000 0.472 335 T N -1.442 113.149 114.554 0.062 0.000 2.821 335 T HA -0.138 4.207 4.350 -0.008 0.000 0.267 335 T C 2.125 176.763 174.700 -0.103 0.000 1.046 335 T CA 1.217 63.296 62.100 -0.036 0.000 1.139 335 T CB -0.575 68.331 68.868 0.062 0.000 0.871 335 T HN 0.301 nan 8.240 nan 0.000 0.454 336 R N 1.157 121.625 120.500 -0.054 0.000 2.075 336 R HA 0.188 4.524 4.340 -0.008 0.000 0.232 336 R C 3.017 179.259 176.300 -0.097 0.000 1.126 336 R CA 1.195 57.261 56.100 -0.056 0.000 0.963 336 R CB -0.672 29.619 30.300 -0.015 0.000 0.858 336 R HN 0.531 nan 8.270 nan 0.000 0.435 337 A N 1.219 123.963 122.820 -0.127 0.000 1.902 337 A HA -0.095 4.220 4.320 -0.008 0.000 0.217 337 A C 2.286 179.732 177.584 -0.229 0.000 1.181 337 A CA 1.731 53.674 52.037 -0.156 0.000 0.623 337 A CB -0.477 18.434 19.000 -0.149 0.000 0.818 337 A HN 0.390 nan 8.150 nan 0.000 0.443 338 A N -1.808 120.804 122.820 -0.347 0.000 2.067 338 A HA 0.383 4.698 4.320 -0.008 0.000 0.217 338 A C 1.867 179.315 177.584 -0.227 0.000 1.156 338 A CA 1.329 53.154 52.037 -0.353 0.000 0.683 338 A CB -0.951 17.733 19.000 -0.527 0.000 0.808 338 A HN 1.970 nan 8.150 nan 0.000 0.455 339 G N -0.688 108.007 108.800 -0.175 0.000 2.198 339 G HA2 -0.217 3.738 3.960 -0.008 0.000 0.257 339 G HA3 -0.217 3.738 3.960 -0.008 0.000 0.257 339 G C -0.025 174.809 174.900 -0.109 0.000 1.042 339 G CA 0.299 45.326 45.100 -0.122 0.000 0.791 339 G HN 0.480 nan 8.290 nan 0.000 0.502 340 I N 0.737 121.240 120.570 -0.111 0.000 2.395 340 I HA 0.131 4.297 4.170 -0.008 0.000 0.289 340 I C 1.071 177.152 176.117 -0.061 0.000 1.023 340 I CA -0.688 60.562 61.300 -0.083 0.000 1.350 340 I CB 1.053 39.013 38.000 -0.067 0.000 1.409 340 I HN 0.312 nan 8.210 nan 0.000 0.507 341 N N 4.704 123.365 118.700 -0.065 0.000 2.411 341 N HA -0.051 4.684 4.740 -0.008 0.000 0.265 341 N C 0.609 176.076 175.510 -0.071 0.000 1.266 341 N CA 0.449 53.457 53.050 -0.070 0.000 0.889 341 N CB 0.819 39.249 38.487 -0.095 0.000 1.069 341 N HN 0.809 nan 8.380 nan 0.000 0.476 342 T N -0.746 113.777 114.554 -0.052 0.000 3.040 342 T HA 0.158 4.503 4.350 -0.008 0.000 0.266 342 T C 0.026 174.699 174.700 -0.045 0.000 1.005 342 T CA -0.397 61.680 62.100 -0.038 0.000 0.906 342 T CB 0.367 69.231 68.868 -0.006 0.000 1.082 342 T HN 0.349 nan 8.240 nan 0.000 0.531 343 D N 2.278 122.646 120.400 -0.054 0.000 2.340 343 D HA 0.330 4.965 4.640 -0.008 0.000 0.251 343 D C -0.578 175.670 176.300 -0.087 0.000 1.080 343 D CA -0.362 53.613 54.000 -0.042 0.000 0.971 343 D CB 1.079 41.872 40.800 -0.012 0.000 1.137 343 D HN 0.202 nan 8.370 nan 0.000 0.475 344 D N 0.383 120.754 120.400 -0.048 0.000 2.372 344 D HA 0.311 4.946 4.640 -0.008 0.000 0.243 344 D C 0.081 176.356 176.300 -0.041 0.000 1.121 344 D CA 0.191 54.152 54.000 -0.066 0.000 0.898 344 D CB 1.020 41.862 40.800 0.070 0.000 1.202 344 D HN 0.197 nan 8.370 nan 0.000 0.428 345 I N 0.755 121.251 120.570 -0.124 0.000 2.533 345 I HA 0.247 4.412 4.170 -0.008 0.000 0.290 345 I C -0.570 175.638 176.117 0.151 0.000 1.056 345 I CA -1.058 60.203 61.300 -0.064 0.000 1.057 345 I CB 2.107 39.905 38.000 -0.337 0.000 1.240 345 I HN -0.110 nan 8.210 nan 0.000 0.423 346 V N 4.678 124.773 119.914 0.302 0.000 2.435 346 V HA 0.739 4.854 4.120 -0.008 0.000 0.290 346 V C 0.218 176.572 176.094 0.434 0.000 1.030 346 V CA -0.445 62.084 62.300 0.383 0.000 0.881 346 V CB 1.592 33.556 31.823 0.234 0.000 0.983 346 V HN 0.847 nan 8.190 nan 0.000 0.445 347 A N 5.946 129.002 122.820 0.392 0.000 2.331 347 A HA 0.891 5.206 4.320 -0.008 0.000 0.320 347 A C -1.005 176.782 177.584 0.338 0.000 1.138 347 A CA -0.530 51.698 52.037 0.320 0.000 0.790 347 A CB 0.935 19.961 19.000 0.044 0.000 1.206 347 A HN 0.790 nan 8.150 nan 0.000 0.470 348 L N 2.404 123.823 121.223 0.326 0.000 2.333 348 L HA 0.707 5.042 4.340 -0.008 0.000 0.280 348 L C 0.468 177.302 176.870 -0.060 0.000 1.004 348 L CA -0.459 54.473 54.840 0.154 0.000 0.820 348 L CB 2.253 44.456 42.059 0.240 0.000 1.247 348 L HN 0.846 nan 8.230 nan 0.000 0.416 349 G N 3.038 111.541 108.800 -0.495 0.000 2.542 349 G HA2 0.658 4.613 3.960 -0.008 0.000 0.311 349 G HA3 0.658 4.613 3.960 -0.008 0.000 0.311 349 G C -2.035 172.541 174.900 -0.540 0.000 1.298 349 G CA -0.410 44.213 45.100 -0.795 0.000 0.973 349 G HN 0.306 nan 8.290 nan 0.000 0.487 350 L N 2.377 123.445 121.223 -0.259 0.000 2.376 350 L HA 0.721 5.056 4.340 -0.008 0.000 0.275 350 L C -0.930 175.920 176.870 -0.032 0.000 0.987 350 L CA -0.776 54.014 54.840 -0.084 0.000 0.828 350 L CB 2.081 44.130 42.059 -0.017 0.000 1.249 350 L HN 0.309 nan 8.230 nan 0.000 0.409 351 V N 5.431 125.375 119.914 0.049 0.000 2.444 351 V HA 0.352 4.468 4.120 -0.008 0.000 0.294 351 V C -1.041 175.146 176.094 0.156 0.000 1.022 351 V CA -0.704 61.646 62.300 0.082 0.000 0.850 351 V CB 1.357 33.247 31.823 0.111 0.000 0.992 351 V HN 0.647 nan 8.190 nan 0.000 0.426 352 Y N 5.475 125.805 120.300 0.050 0.000 2.330 352 Y HA 0.670 5.215 4.550 -0.008 0.000 0.336 352 Y C 0.086 176.055 175.900 0.116 0.000 1.036 352 Y CA -0.319 57.833 58.100 0.088 0.000 1.125 352 Y CB 1.341 39.846 38.460 0.076 0.000 1.194 352 Y HN 0.753 nan 8.280 nan 0.000 0.469 353 Q N 6.125 125.516 119.800 -0.681 0.000 2.416 353 Q HA 0.617 4.952 4.340 -0.008 0.000 0.281 353 Q C -1.876 173.806 176.000 -0.530 0.000 1.067 353 Q CA -0.912 54.606 55.803 -0.474 0.000 0.809 353 Q CB 2.790 31.399 28.738 -0.214 0.000 1.418 353 Q HN 0.671 nan 8.270 nan 0.000 0.411 354 F N 0.000 119.778 119.950 -0.287 0.000 2.286 354 F HA 0.000 4.522 4.527 -0.008 0.000 0.279 354 F CA 0.000 57.930 58.000 -0.116 0.000 1.383 354 F CB 0.000 39.010 39.000 0.016 0.000 1.145 354 F HN 0.000 nan 8.300 nan 0.000 0.574