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 2d42_1_B DATA FIRST_RESID 2 DATA SEQUENCE AIINLLRELE IYGMQYANSH QYTYGSSYSD DTNPIRIAGL DARIPDPIVT DATA SEQUENCE DPVNHIVLDR RIITNTTSNS LEGVFSFSNA YTSRTSSQTR DGVTAGTNIT DATA SEQUENCE GKYFANLFFE QVGLSGRIAF EGAVTNENKY TLDATQDFRD SQTIRVPPFH DATA SEQUENCE RATGVYTLEQ GAFEKMTVLE CVVSGNGIIR YYRTLPDNSY TEIVQRVNII DATA SEQUENCE DVLQANGTPG FTISKEQNRA YFTGEGTISG QIGLQTFIDV VIEPLPGHA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.622 177.584 0.064 0.000 1.274 2 A CA 0.000 52.071 52.037 0.057 0.000 0.836 2 A CB 0.000 19.031 19.000 0.052 0.000 0.831 3 I N 1.507 122.104 120.570 0.046 0.000 2.304 3 I HA 0.331 4.501 4.170 -0.000 0.000 0.291 3 I C -0.015 176.116 176.117 0.023 0.000 1.018 3 I CA -0.304 61.010 61.300 0.023 0.000 1.260 3 I CB 0.497 38.504 38.000 0.011 0.000 1.390 3 I HN 0.475 nan 8.210 nan 0.000 0.475 4 I N 6.247 126.828 120.570 0.018 0.000 2.436 4 I HA 0.016 4.186 4.170 -0.000 0.000 0.289 4 I C 0.760 176.885 176.117 0.013 0.000 1.083 4 I CA -0.032 61.301 61.300 0.054 0.000 1.372 4 I CB 0.219 38.313 38.000 0.156 0.000 1.408 4 I HN 0.495 nan 8.210 nan 0.000 0.516 5 N N 7.409 126.119 118.700 0.018 0.000 2.406 5 N HA 0.171 4.911 4.740 -0.000 0.000 0.251 5 N C 0.745 176.251 175.510 -0.006 0.000 1.069 5 N CA -0.085 52.966 53.050 0.002 0.000 0.947 5 N CB 1.121 39.614 38.487 0.009 0.000 1.111 5 N HN 0.568 nan 8.380 nan 0.000 0.497 6 L N 3.226 124.435 121.223 -0.023 0.000 2.131 6 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 6 L C 1.864 178.708 176.870 -0.043 0.000 1.092 6 L CA 0.965 55.775 54.840 -0.049 0.000 0.759 6 L CB -0.122 41.899 42.059 -0.062 0.000 0.903 6 L HN 0.559 nan 8.230 nan 0.000 0.435 7 L N -0.608 120.603 121.223 -0.019 0.000 2.156 7 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 7 L C 2.728 179.599 176.870 0.003 0.000 1.095 7 L CA 0.566 55.404 54.840 -0.005 0.000 0.770 7 L CB -0.385 41.684 42.059 0.017 0.000 0.914 7 L HN 0.217 nan 8.230 nan 0.000 0.439 8 R N 0.455 120.957 120.500 0.003 0.000 2.115 8 R HA -0.117 4.223 4.340 -0.000 0.000 0.226 8 R C 2.013 178.309 176.300 -0.006 0.000 1.100 8 R CA 1.220 57.322 56.100 0.004 0.000 0.980 8 R CB -0.232 30.074 30.300 0.011 0.000 0.875 8 R HN 0.207 nan 8.270 nan 0.000 0.445 9 E N 0.665 120.857 120.200 -0.013 0.000 2.072 9 E HA -0.160 4.189 4.350 -0.000 0.000 0.191 9 E C 1.956 178.555 176.600 -0.002 0.000 0.985 9 E CA 0.975 57.365 56.400 -0.016 0.000 0.801 9 E CB -0.413 29.253 29.700 -0.057 0.000 0.750 9 E HN 0.355 nan 8.360 nan 0.000 0.452 10 L N 1.136 122.344 121.223 -0.025 0.000 2.012 10 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 10 L C 2.581 179.470 176.870 0.032 0.000 1.073 10 L CA 1.838 56.667 54.840 -0.020 0.000 0.748 10 L CB -0.266 41.763 42.059 -0.050 0.000 0.891 10 L HN 0.197 nan 8.230 nan 0.000 0.431 11 E N 0.218 120.412 120.200 -0.009 0.000 2.077 11 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 11 E C 2.228 178.696 176.600 -0.220 0.000 0.989 11 E CA 1.394 57.724 56.400 -0.118 0.000 0.800 11 E CB -0.139 29.523 29.700 -0.063 0.000 0.746 11 E HN 0.588 nan 8.360 nan 0.000 0.452 12 I N 0.320 120.839 120.570 -0.085 0.000 2.226 12 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 12 I C 2.399 178.503 176.117 -0.021 0.000 1.100 12 I CA 1.287 62.547 61.300 -0.066 0.000 1.374 12 I CB -0.433 37.561 38.000 -0.010 0.000 1.057 12 I HN 0.264 nan 8.210 nan 0.000 0.413 13 Y N 1.732 121.995 120.300 -0.061 0.000 2.145 13 Y HA -0.199 4.350 4.550 -0.000 0.000 0.286 13 Y C 2.434 178.377 175.900 0.072 0.000 1.145 13 Y CA 1.780 59.884 58.100 0.006 0.000 1.148 13 Y CB -0.695 37.762 38.460 -0.005 0.000 0.981 13 Y HN 0.078 nan 8.280 nan 0.000 0.507 14 G N 0.125 109.028 108.800 0.171 0.000 2.418 14 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 14 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 14 G C 1.585 176.583 174.900 0.162 0.000 1.158 14 G CA 1.195 46.443 45.100 0.247 0.000 0.771 14 G HN 0.459 nan 8.290 nan 0.000 0.545 15 M N 0.069 119.524 119.600 -0.242 0.000 2.175 15 M HA -0.067 4.412 4.480 -0.000 0.000 0.264 15 M C 2.632 178.921 176.300 -0.018 0.000 1.063 15 M CA 1.337 56.539 55.300 -0.163 0.000 1.119 15 M CB -0.234 32.203 32.600 -0.272 0.000 1.377 15 M HN 0.266 nan 8.290 nan 0.000 0.415 16 Q N 0.282 120.045 119.800 -0.062 0.000 2.049 16 Q HA -0.206 4.134 4.340 -0.000 0.000 0.198 16 Q C 1.945 177.899 176.000 -0.077 0.000 0.971 16 Q CA 1.719 57.474 55.803 -0.080 0.000 0.833 16 Q CB -0.610 28.058 28.738 -0.116 0.000 0.896 16 Q HN 0.600 nan 8.270 nan 0.000 0.434 17 Y N 1.085 121.254 120.300 -0.218 0.000 2.181 17 Y HA -0.208 4.342 4.550 -0.000 0.000 0.288 17 Y C 2.247 178.087 175.900 -0.100 0.000 1.146 17 Y CA 2.079 60.068 58.100 -0.186 0.000 1.164 17 Y CB -0.465 37.818 38.460 -0.294 0.000 0.982 17 Y HN 0.243 nan 8.280 nan 0.000 0.515 18 A N 0.726 123.633 122.820 0.145 0.000 1.842 18 A HA -0.321 3.999 4.320 -0.000 0.000 0.217 18 A C 2.017 179.574 177.584 -0.046 0.000 1.206 18 A CA 2.341 54.440 52.037 0.104 0.000 0.630 18 A CB -1.379 17.850 19.000 0.383 0.000 0.839 18 A HN 0.716 nan 8.150 nan 0.000 0.447 19 N N 0.273 118.969 118.700 -0.006 0.000 2.133 19 N HA -0.217 4.522 4.740 -0.000 0.000 0.193 19 N C 1.827 177.247 175.510 -0.149 0.000 1.012 19 N CA 1.749 54.768 53.050 -0.053 0.000 0.871 19 N CB -0.240 38.225 38.487 -0.037 0.000 1.011 19 N HN 0.673 nan 8.380 nan 0.000 0.435 20 S N -0.599 114.967 115.700 -0.224 0.000 2.527 20 S HA -0.022 4.448 4.470 -0.000 0.000 0.222 20 S C 1.062 175.292 174.600 -0.617 0.000 0.985 20 S CA 0.437 58.418 58.200 -0.365 0.000 0.921 20 S CB -0.023 62.950 63.200 -0.380 0.000 0.772 20 S HN 0.424 nan 8.310 nan 0.000 0.529 21 H N 0.857 119.551 119.070 -0.625 0.000 2.784 21 H HA 0.315 4.871 4.556 -0.000 0.000 0.273 21 H C -0.255 174.638 175.328 -0.725 0.000 1.112 21 H CA 0.045 55.603 56.048 -0.816 0.000 1.162 21 H CB 0.216 29.166 29.762 -1.355 0.000 1.586 21 H HN 0.478 nan 8.280 nan 0.000 0.548 22 Q N 0.253 119.859 119.800 -0.324 0.000 2.470 22 Q HA -0.202 4.138 4.340 -0.000 0.000 0.294 22 Q C -1.215 174.830 176.000 0.076 0.000 1.356 22 Q CA 0.560 56.295 55.803 -0.114 0.000 0.805 22 Q CB -1.482 27.212 28.738 -0.073 0.000 1.157 22 Q HN 0.365 nan 8.270 nan 0.000 0.431 23 Y N -1.112 119.199 120.300 0.019 0.000 2.630 23 Y HA 0.581 5.131 4.550 -0.000 0.000 0.337 23 Y C 0.822 176.802 175.900 0.134 0.000 1.051 23 Y CA -1.535 56.604 58.100 0.066 0.000 1.121 23 Y CB 1.469 39.918 38.460 -0.018 0.000 1.299 23 Y HN -0.129 nan 8.280 nan 0.000 0.498 24 T N 1.621 116.399 114.554 0.373 0.000 2.758 24 T HA 0.200 4.550 4.350 -0.000 0.000 0.285 24 T C -1.133 173.793 174.700 0.377 0.000 0.981 24 T CA -0.438 61.845 62.100 0.305 0.000 0.965 24 T CB -0.101 68.890 68.868 0.206 0.000 0.927 24 T HN 0.386 nan 8.240 nan 0.000 0.448 25 Y N 3.056 123.518 120.300 0.271 0.000 2.544 25 Y HA 0.419 4.969 4.550 -0.000 0.000 0.330 25 Y C 1.022 176.976 175.900 0.090 0.000 1.136 25 Y CA 0.102 58.337 58.100 0.224 0.000 1.417 25 Y CB 0.460 39.022 38.460 0.171 0.000 1.229 25 Y HN 0.714 nan 8.280 nan 0.000 0.532 26 G N 3.002 111.350 108.800 -0.753 0.000 2.641 26 G HA2 0.330 4.290 3.960 -0.000 0.000 0.211 26 G HA3 0.330 4.290 3.960 -0.000 0.000 0.211 26 G C -0.322 174.075 174.900 -0.839 0.000 1.190 26 G CA 0.495 45.224 45.100 -0.619 0.000 0.842 26 G HN 0.907 nan 8.290 nan 0.000 0.585 27 S N -1.746 113.335 115.700 -1.031 0.000 2.655 27 S HA 0.641 5.111 4.470 -0.000 0.000 0.266 27 S C -1.008 173.330 174.600 -0.437 0.000 1.149 27 S CA 0.279 58.121 58.200 -0.597 0.000 0.818 27 S CB 1.537 64.623 63.200 -0.189 0.000 1.130 27 S HN 1.388 nan 8.310 nan 0.000 0.476 28 S N -0.174 115.450 115.700 -0.127 0.000 2.567 28 S HA 0.896 5.366 4.470 -0.000 0.000 0.270 28 S C -1.519 173.005 174.600 -0.126 0.000 1.152 28 S CA -0.829 57.214 58.200 -0.262 0.000 0.835 28 S CB 0.987 64.161 63.200 -0.044 0.000 1.115 28 S HN 2.173 nan 8.310 nan 0.000 0.459 29 Y N -1.982 118.292 120.300 -0.044 0.000 2.779 29 Y HA 0.790 5.340 4.550 -0.000 0.000 0.340 29 Y C -0.286 175.586 175.900 -0.048 0.000 1.252 29 Y CA -1.036 57.041 58.100 -0.039 0.000 1.072 29 Y CB 0.521 38.955 38.460 -0.043 0.000 1.343 29 Y HN 0.825 nan 8.280 nan 0.000 0.450 30 S N 1.057 116.868 115.700 0.185 0.000 2.562 30 S HA 0.111 4.581 4.470 -0.000 0.000 0.281 30 S C -0.493 174.201 174.600 0.156 0.000 1.333 30 S CA -0.301 57.954 58.200 0.092 0.000 1.052 30 S CB 0.059 63.292 63.200 0.055 0.000 0.884 30 S HN 0.714 nan 8.310 nan 0.000 0.506 31 D N 2.964 123.402 120.400 0.064 0.000 2.336 31 D HA 0.162 4.802 4.640 -0.000 0.000 0.249 31 D C 0.506 176.832 176.300 0.044 0.000 1.213 31 D CA -0.316 53.726 54.000 0.069 0.000 0.870 31 D CB 0.834 41.638 40.800 0.006 0.000 1.076 31 D HN 0.498 nan 8.370 nan 0.000 0.483 32 D N 1.613 122.042 120.400 0.049 0.000 2.271 32 D HA -0.162 4.478 4.640 -0.000 0.000 0.207 32 D C 1.863 178.166 176.300 0.005 0.000 0.983 32 D CA 1.446 55.456 54.000 0.015 0.000 0.878 32 D CB 0.027 40.827 40.800 -0.000 0.000 0.920 32 D HN 0.586 nan 8.370 nan 0.000 0.479 33 T N -3.036 111.522 114.554 0.007 0.000 3.088 33 T HA -0.030 4.319 4.350 -0.000 0.000 0.259 33 T C 0.743 175.439 174.700 -0.006 0.000 1.122 33 T CA 0.171 62.271 62.100 -0.001 0.000 1.095 33 T CB 0.126 68.994 68.868 -0.001 0.000 0.930 33 T HN -0.068 nan 8.240 nan 0.000 0.508 34 N N 1.261 119.956 118.700 -0.007 0.000 2.926 34 N HA 0.312 5.051 4.740 -0.000 0.000 0.201 34 N C -3.443 172.057 175.510 -0.017 0.000 1.419 34 N CA -1.322 51.719 53.050 -0.015 0.000 0.838 34 N CB 1.035 39.510 38.487 -0.020 0.000 1.534 34 N HN 0.037 nan 8.380 nan 0.000 0.569 35 P HA 0.085 nan 4.420 nan 0.000 0.265 35 P C 0.125 177.412 177.300 -0.022 0.000 1.187 35 P CA 0.160 63.254 63.100 -0.010 0.000 0.766 35 P CB 0.681 32.377 31.700 -0.007 0.000 0.820 36 I N 3.828 124.383 120.570 -0.025 0.000 2.517 36 I HA 0.108 4.278 4.170 -0.000 0.000 0.285 36 I C 1.367 177.466 176.117 -0.030 0.000 1.106 36 I CA 0.464 61.741 61.300 -0.038 0.000 1.402 36 I CB -0.171 37.802 38.000 -0.046 0.000 1.399 36 I HN 0.400 nan 8.210 nan 0.000 0.535 37 R N 6.596 127.077 120.500 -0.032 0.000 2.781 37 R HA 0.755 5.095 4.340 -0.000 0.000 0.269 37 R C -1.739 174.545 176.300 -0.026 0.000 1.025 37 R CA -0.922 55.162 56.100 -0.026 0.000 0.914 37 R CB 1.699 31.986 30.300 -0.022 0.000 1.236 37 R HN 0.426 nan 8.270 nan 0.000 0.465 38 I N 0.601 121.157 120.570 -0.023 0.000 2.530 38 I HA 0.743 4.913 4.170 -0.000 0.000 0.297 38 I C -0.460 175.648 176.117 -0.016 0.000 1.011 38 I CA -0.795 60.493 61.300 -0.020 0.000 1.107 38 I CB 2.082 40.066 38.000 -0.027 0.000 1.285 38 I HN 0.961 nan 8.210 nan 0.000 0.436 39 A N 3.047 125.859 122.820 -0.014 0.000 2.581 39 A HA 0.720 5.040 4.320 -0.000 0.000 0.290 39 A C 0.211 177.796 177.584 0.003 0.000 1.119 39 A CA -0.164 51.868 52.037 -0.008 0.000 0.670 39 A CB 0.909 19.898 19.000 -0.017 0.000 1.280 39 A HN 1.205 nan 8.150 nan 0.000 0.425 40 G N -0.168 108.640 108.800 0.014 0.000 2.341 40 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.292 40 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.292 40 G C 0.180 175.120 174.900 0.066 0.000 1.021 40 G CA 0.707 45.829 45.100 0.036 0.000 0.905 40 G HN 1.821 nan 8.290 nan 0.000 0.508 41 L N -1.938 119.333 121.223 0.080 0.000 2.380 41 L HA 0.839 5.179 4.340 -0.000 0.000 0.273 41 L C 0.087 177.072 176.870 0.193 0.000 1.138 41 L CA -0.821 54.090 54.840 0.118 0.000 0.832 41 L CB 1.229 43.358 42.059 0.116 0.000 1.124 41 L HN 0.099 nan 8.230 nan 0.000 0.454 42 D N 1.816 122.285 120.400 0.116 0.000 2.661 42 D HA 0.765 5.405 4.640 -0.000 0.000 0.228 42 D C -1.564 174.590 176.300 -0.242 0.000 1.183 42 D CA -0.281 53.755 54.000 0.061 0.000 0.844 42 D CB 2.429 43.283 40.800 0.091 0.000 1.555 42 D HN 0.913 nan 8.370 nan 0.000 0.453 43 A N 2.550 125.023 122.820 -0.579 0.000 2.359 43 A HA 0.836 5.156 4.320 -0.000 0.000 0.303 43 A C -0.634 176.870 177.584 -0.132 0.000 1.066 43 A CA -0.711 51.068 52.037 -0.431 0.000 0.730 43 A CB 1.082 19.683 19.000 -0.665 0.000 1.211 43 A HN 0.489 nan 8.150 nan 0.000 0.439 44 R N 1.091 121.565 120.500 -0.043 0.000 2.912 44 R HA 0.713 5.053 4.340 -0.000 0.000 0.262 44 R C -1.310 174.979 176.300 -0.018 0.000 1.057 44 R CA -0.847 55.262 56.100 0.015 0.000 0.981 44 R CB 1.982 32.284 30.300 0.003 0.000 1.201 44 R HN 0.607 nan 8.270 nan 0.000 0.484 45 I N 2.952 123.510 120.570 -0.020 0.000 2.405 45 I HA 0.217 4.386 4.170 -0.000 0.000 0.280 45 I C -1.364 174.725 176.117 -0.048 0.000 1.027 45 I CA -1.929 59.334 61.300 -0.061 0.000 1.161 45 I CB 1.977 39.917 38.000 -0.099 0.000 1.300 45 I HN 0.419 nan 8.210 nan 0.000 0.463 46 P HA -0.169 nan 4.420 nan 0.000 0.216 46 P C 0.277 177.552 177.300 -0.041 0.000 1.150 46 P CA 1.418 64.494 63.100 -0.041 0.000 0.837 46 P CB 0.281 31.955 31.700 -0.043 0.000 0.786 47 D N -0.051 120.319 120.400 -0.050 0.000 2.456 47 D HA 0.140 4.780 4.640 -0.000 0.000 0.287 47 D C -1.605 174.653 176.300 -0.071 0.000 1.186 47 D CA -2.489 51.482 54.000 -0.049 0.000 0.916 47 D CB 0.505 41.279 40.800 -0.043 0.000 1.029 47 D HN 0.045 nan 8.370 nan 0.000 0.498 48 P HA -0.034 nan 4.420 nan 0.000 0.234 48 P C 0.160 177.389 177.300 -0.118 0.000 1.167 48 P CA 0.159 63.197 63.100 -0.103 0.000 0.763 48 P CB 0.176 31.841 31.700 -0.059 0.000 0.835 49 I N 1.317 121.845 120.570 -0.068 0.000 2.322 49 I HA 0.085 4.255 4.170 -0.000 0.000 0.292 49 I C 0.443 176.476 176.117 -0.141 0.000 1.060 49 I CA -0.877 60.398 61.300 -0.042 0.000 1.309 49 I CB 0.884 38.912 38.000 0.046 0.000 1.415 49 I HN -0.286 nan 8.210 nan 0.000 0.492 50 V N 6.885 126.620 119.914 -0.299 0.000 2.334 50 V HA 0.139 4.259 4.120 -0.000 0.000 0.267 50 V C 1.423 177.410 176.094 -0.178 0.000 1.040 50 V CA -0.283 61.837 62.300 -0.300 0.000 0.866 50 V CB 0.920 32.374 31.823 -0.615 0.000 1.019 50 V HN 0.885 nan 8.190 nan 0.000 0.468 51 T N -0.181 114.324 114.554 -0.082 0.000 3.129 51 T HA 0.080 4.430 4.350 -0.000 0.000 0.251 51 T C 0.323 175.013 174.700 -0.016 0.000 1.117 51 T CA -0.293 61.781 62.100 -0.044 0.000 1.034 51 T CB -0.358 68.496 68.868 -0.024 0.000 0.968 51 T HN 0.604 nan 8.240 nan 0.000 0.526 52 D N 3.856 124.258 120.400 0.003 0.000 2.368 52 D HA 0.270 4.910 4.640 -0.000 0.000 0.240 52 D C -2.218 174.105 176.300 0.038 0.000 1.169 52 D CA -1.128 52.889 54.000 0.029 0.000 0.906 52 D CB 0.410 41.245 40.800 0.059 0.000 1.187 52 D HN 0.230 nan 8.370 nan 0.000 0.435 53 P HA 0.027 nan 4.420 nan 0.000 0.271 53 P C -0.758 176.514 177.300 -0.046 0.000 1.218 53 P CA -0.275 62.813 63.100 -0.020 0.000 0.780 53 P CB 0.742 32.420 31.700 -0.035 0.000 0.901 54 V N 3.493 123.335 119.914 -0.121 0.000 2.532 54 V HA 0.217 4.337 4.120 -0.000 0.000 0.295 54 V C 0.696 176.498 176.094 -0.486 0.000 1.041 54 V CA -0.714 61.447 62.300 -0.232 0.000 0.926 54 V CB 1.021 32.713 31.823 -0.218 0.000 0.992 54 V HN 0.529 nan 8.190 nan 0.000 0.457 55 N N 2.812 121.264 118.700 -0.414 0.000 2.518 55 N HA 0.293 5.033 4.740 -0.000 0.000 0.283 55 N C -0.597 174.589 175.510 -0.540 0.000 1.119 55 N CA -0.323 52.462 53.050 -0.441 0.000 0.983 55 N CB 0.676 39.025 38.487 -0.231 0.000 1.139 55 N HN 0.615 nan 8.380 nan 0.000 0.465 56 H N 2.174 121.165 119.070 -0.132 0.000 2.661 56 H HA 0.306 4.861 4.556 -0.000 0.000 0.290 56 H C -0.100 175.142 175.328 -0.145 0.000 1.082 56 H CA -0.426 55.529 56.048 -0.154 0.000 1.234 56 H CB 0.798 30.474 29.762 -0.144 0.000 1.387 56 H HN 0.291 nan 8.280 nan 0.000 0.476 57 I N 4.127 124.639 120.570 -0.097 0.000 2.304 57 I HA 0.067 4.237 4.170 -0.000 0.000 0.291 57 I C 0.712 176.753 176.117 -0.126 0.000 1.018 57 I CA -0.720 60.515 61.300 -0.108 0.000 1.260 57 I CB 1.125 39.041 38.000 -0.139 0.000 1.390 57 I HN 0.160 nan 8.210 nan 0.000 0.475 58 V N 7.749 127.612 119.914 -0.085 0.000 2.479 58 V HA 0.076 4.195 4.120 -0.000 0.000 0.281 58 V C 1.395 177.445 176.094 -0.073 0.000 1.031 58 V CA 0.075 62.319 62.300 -0.093 0.000 1.038 58 V CB 1.205 32.995 31.823 -0.056 0.000 0.981 58 V HN 0.607 nan 8.190 nan 0.000 0.478 59 L N 2.851 124.015 121.223 -0.098 0.000 2.354 59 L HA 0.365 4.705 4.340 -0.000 0.000 0.212 59 L C 0.534 177.460 176.870 0.093 0.000 1.091 59 L CA 0.602 55.441 54.840 -0.002 0.000 0.828 59 L CB 0.229 42.282 42.059 -0.010 0.000 0.973 59 L HN 0.746 nan 8.230 nan 0.000 0.461 60 D N -0.794 119.653 120.400 0.078 0.000 2.798 60 D HA 0.264 4.904 4.640 -0.000 0.000 0.265 60 D C -1.466 174.899 176.300 0.107 0.000 1.223 60 D CA -0.648 53.440 54.000 0.145 0.000 0.743 60 D CB 1.226 42.205 40.800 0.297 0.000 1.276 60 D HN 0.047 nan 8.370 nan 0.000 0.421 61 R N 1.154 121.756 120.500 0.171 0.000 2.584 61 R HA 0.816 5.156 4.340 -0.000 0.000 0.276 61 R C -0.968 175.457 176.300 0.208 0.000 1.046 61 R CA -1.062 55.124 56.100 0.142 0.000 0.906 61 R CB 1.907 32.236 30.300 0.048 0.000 1.215 61 R HN 0.242 nan 8.270 nan 0.000 0.449 62 R N 2.738 123.373 120.500 0.226 0.000 2.854 62 R HA 0.588 4.927 4.340 -0.000 0.000 0.271 62 R C -0.627 175.842 176.300 0.281 0.000 0.994 62 R CA -0.969 55.281 56.100 0.250 0.000 0.945 62 R CB 2.048 32.539 30.300 0.319 0.000 1.194 62 R HN 0.655 nan 8.270 nan 0.000 0.476 63 I N 2.499 123.243 120.570 0.291 0.000 2.498 63 I HA 0.464 4.634 4.170 -0.000 0.000 0.290 63 I C -0.225 176.035 176.117 0.238 0.000 1.032 63 I CA -0.721 60.745 61.300 0.278 0.000 1.073 63 I CB 2.133 40.223 38.000 0.151 0.000 1.251 63 I HN 0.308 nan 8.210 nan 0.000 0.426 64 I N 4.739 125.451 120.570 0.237 0.000 2.389 64 I HA 0.327 4.497 4.170 -0.000 0.000 0.288 64 I C -0.443 175.710 176.117 0.060 0.000 0.999 64 I CA -0.240 61.085 61.300 0.041 0.000 1.129 64 I CB 2.072 39.984 38.000 -0.146 0.000 1.288 64 I HN 0.510 nan 8.210 nan 0.000 0.444 65 T N 5.077 119.644 114.554 0.023 0.000 2.797 65 T HA 0.245 4.594 4.350 -0.000 0.000 0.279 65 T C -0.267 174.423 174.700 -0.016 0.000 0.991 65 T CA -0.619 61.495 62.100 0.023 0.000 0.979 65 T CB 0.956 69.839 68.868 0.025 0.000 0.943 65 T HN 0.544 nan 8.240 nan 0.000 0.444 66 N N 1.999 120.685 118.700 -0.024 0.000 2.621 66 N HA 0.180 4.920 4.740 -0.000 0.000 0.237 66 N C 0.952 176.374 175.510 -0.146 0.000 0.997 66 N CA -0.441 52.557 53.050 -0.088 0.000 0.918 66 N CB 0.629 39.062 38.487 -0.090 0.000 1.122 66 N HN 0.642 nan 8.380 nan 0.000 0.510 67 T N -1.089 113.388 114.554 -0.129 0.000 3.107 67 T HA 0.080 4.430 4.350 -0.000 0.000 0.249 67 T C 0.751 175.300 174.700 -0.253 0.000 1.096 67 T CA -0.016 62.023 62.100 -0.101 0.000 1.012 67 T CB 0.016 68.883 68.868 -0.001 0.000 0.977 67 T HN 0.183 nan 8.240 nan 0.000 0.527 68 T N 2.559 116.892 114.554 -0.369 0.000 2.849 68 T HA 0.328 4.678 4.350 -0.000 0.000 0.284 68 T C 1.382 175.562 174.700 -0.866 0.000 1.004 68 T CA -0.065 61.790 62.100 -0.408 0.000 1.021 68 T CB 1.333 70.054 68.868 -0.244 0.000 1.013 68 T HN 0.406 nan 8.240 nan 0.000 0.527 69 S N 0.858 116.224 115.700 -0.558 0.000 2.593 69 S HA 0.126 4.596 4.470 -0.000 0.000 0.217 69 S C 0.470 174.918 174.600 -0.252 0.000 0.966 69 S CA -0.366 57.548 58.200 -0.476 0.000 0.914 69 S CB -0.182 63.046 63.200 0.047 0.000 0.776 69 S HN 0.520 nan 8.310 nan 0.000 0.523 70 N N 1.951 120.500 118.700 -0.250 0.000 2.362 70 N HA 0.378 5.118 4.740 -0.000 0.000 0.299 70 N C -0.205 175.219 175.510 -0.142 0.000 1.170 70 N CA -0.209 52.758 53.050 -0.137 0.000 0.825 70 N CB 2.166 40.598 38.487 -0.093 0.000 1.299 70 N HN 0.403 nan 8.380 nan 0.000 0.502 71 S N 0.494 116.145 115.700 -0.082 0.000 2.634 71 S HA 0.495 4.965 4.470 -0.000 0.000 0.254 71 S C 0.154 174.711 174.600 -0.072 0.000 1.299 71 S CA -0.482 57.680 58.200 -0.064 0.000 0.974 71 S CB 0.562 63.742 63.200 -0.034 0.000 1.001 71 S HN 0.600 nan 8.310 nan 0.000 0.584 72 L N -0.914 120.273 121.223 -0.060 0.000 2.611 72 L HA 0.470 4.810 4.340 -0.000 0.000 0.260 72 L C -1.742 175.091 176.870 -0.061 0.000 0.924 72 L CA -0.538 54.262 54.840 -0.066 0.000 0.901 72 L CB 1.842 43.853 42.059 -0.080 0.000 1.369 72 L HN 0.581 nan 8.230 nan 0.000 0.415 73 E N 3.477 123.639 120.200 -0.063 0.000 2.089 73 E HA 0.482 4.831 4.350 -0.000 0.000 0.284 73 E C -0.099 176.443 176.600 -0.097 0.000 1.023 73 E CA -0.120 56.242 56.400 -0.063 0.000 0.819 73 E CB 1.769 31.439 29.700 -0.049 0.000 1.076 73 E HN 0.767 nan 8.360 nan 0.000 0.396 74 G N 1.017 109.744 108.800 -0.121 0.000 2.400 74 G HA2 0.528 4.487 3.960 -0.000 0.000 0.333 74 G HA3 0.528 4.487 3.960 -0.000 0.000 0.333 74 G C -0.848 173.913 174.900 -0.231 0.000 1.143 74 G CA -0.444 44.520 45.100 -0.226 0.000 0.914 74 G HN 0.269 nan 8.290 nan 0.000 0.480 75 V N 1.729 121.464 119.914 -0.298 0.000 2.482 75 V HA 0.405 4.525 4.120 -0.000 0.000 0.295 75 V C -1.093 174.832 176.094 -0.280 0.000 1.026 75 V CA -0.663 61.522 62.300 -0.191 0.000 0.856 75 V CB 1.192 32.951 31.823 -0.106 0.000 1.001 75 V HN 0.590 nan 8.190 nan 0.000 0.424 76 F N 2.613 122.542 119.950 -0.036 0.000 2.408 76 F HA 0.664 5.191 4.527 -0.000 0.000 0.344 76 F C 0.702 176.420 175.800 -0.137 0.000 1.112 76 F CA 0.015 57.950 58.000 -0.109 0.000 1.096 76 F CB 1.935 40.983 39.000 0.080 0.000 1.129 76 F HN 0.422 nan 8.300 nan 0.000 0.486 77 S N 3.932 119.517 115.700 -0.192 0.000 2.614 77 S HA 0.776 5.245 4.470 -0.000 0.000 0.288 77 S C -1.331 173.005 174.600 -0.441 0.000 1.137 77 S CA -0.415 57.687 58.200 -0.163 0.000 0.992 77 S CB 0.316 63.445 63.200 -0.117 0.000 1.026 77 S HN 0.368 nan 8.310 nan 0.000 0.486 78 F N 1.917 121.710 119.950 -0.261 0.000 2.588 78 F HA 0.762 5.289 4.527 -0.000 0.000 0.314 78 F C 0.331 175.894 175.800 -0.396 0.000 1.069 78 F CA -0.501 57.196 58.000 -0.505 0.000 0.931 78 F CB 2.408 40.590 39.000 -1.364 0.000 1.260 78 F HN 0.563 nan 8.300 nan 0.000 0.465 79 S N 1.752 117.433 115.700 -0.031 0.000 2.537 79 S HA 0.781 5.251 4.470 -0.000 0.000 0.271 79 S C -1.771 172.952 174.600 0.205 0.000 1.148 79 S CA -0.835 57.431 58.200 0.111 0.000 0.868 79 S CB 2.474 65.720 63.200 0.077 0.000 1.115 79 S HN 0.880 nan 8.310 nan 0.000 0.461 80 N N 0.334 119.217 118.700 0.305 0.000 2.927 80 N HA 0.631 5.371 4.740 -0.000 0.000 0.248 80 N C -1.566 174.137 175.510 0.321 0.000 1.443 80 N CA -0.853 52.380 53.050 0.305 0.000 0.870 80 N CB 1.424 40.140 38.487 0.381 0.000 1.444 80 N HN 1.078 nan 8.380 nan 0.000 0.519 81 A N 0.144 123.128 122.820 0.274 0.000 2.342 81 A HA 0.646 4.966 4.320 -0.000 0.000 0.323 81 A C -1.928 175.857 177.584 0.335 0.000 1.125 81 A CA -0.589 51.608 52.037 0.267 0.000 0.785 81 A CB 0.848 19.938 19.000 0.150 0.000 1.221 81 A HN 0.657 nan 8.150 nan 0.000 0.463 82 Y N 1.112 121.577 120.300 0.274 0.000 2.425 82 Y HA 0.548 5.097 4.550 -0.000 0.000 0.344 82 Y C -0.189 175.821 175.900 0.184 0.000 0.969 82 Y CA -0.246 57.983 58.100 0.214 0.000 1.052 82 Y CB 2.185 40.773 38.460 0.214 0.000 1.215 82 Y HN 0.563 nan 8.280 nan 0.000 0.451 83 T N 4.842 119.050 114.554 -0.577 0.000 2.753 83 T HA 0.342 4.691 4.350 -0.000 0.000 0.297 83 T C -0.331 174.120 174.700 -0.414 0.000 0.981 83 T CA -0.416 61.480 62.100 -0.341 0.000 0.956 83 T CB 0.434 69.158 68.868 -0.239 0.000 0.936 83 T HN 0.587 nan 8.240 nan 0.000 0.463 84 S N 3.081 118.788 115.700 0.013 0.000 2.632 84 S HA 0.638 5.108 4.470 -0.000 0.000 0.271 84 S C 0.196 174.866 174.600 0.116 0.000 1.260 84 S CA -0.874 57.434 58.200 0.181 0.000 1.010 84 S CB 1.063 64.459 63.200 0.327 0.000 0.965 84 S HN 0.669 nan 8.310 nan 0.000 0.534 85 R N 0.626 121.208 120.500 0.137 0.000 2.651 85 R HA 0.554 4.894 4.340 -0.000 0.000 0.278 85 R C -1.576 174.810 176.300 0.143 0.000 1.010 85 R CA -0.484 55.683 56.100 0.111 0.000 0.896 85 R CB 1.570 31.894 30.300 0.041 0.000 1.211 85 R HN 0.805 nan 8.270 nan 0.000 0.456 86 T N -0.538 114.120 114.554 0.174 0.000 2.912 86 T HA 0.506 4.855 4.350 -0.000 0.000 0.299 86 T C -0.977 173.822 174.700 0.165 0.000 1.052 86 T CA -0.749 61.473 62.100 0.204 0.000 0.996 86 T CB 1.781 70.868 68.868 0.364 0.000 1.070 86 T HN 0.388 nan 8.240 nan 0.000 0.465 87 S N 1.451 117.218 115.700 0.111 0.000 2.521 87 S HA 0.807 5.277 4.470 -0.000 0.000 0.295 87 S C -0.509 174.165 174.600 0.123 0.000 1.098 87 S CA -0.429 57.841 58.200 0.117 0.000 0.999 87 S CB 1.166 64.398 63.200 0.054 0.000 1.034 87 S HN 1.374 nan 8.310 nan 0.000 0.483 88 S N 3.146 118.959 115.700 0.187 0.000 2.599 88 S HA 0.784 5.254 4.470 -0.000 0.000 0.294 88 S C -1.104 173.600 174.600 0.173 0.000 1.094 88 S CA -0.682 57.615 58.200 0.162 0.000 0.931 88 S CB 1.794 65.141 63.200 0.246 0.000 1.093 88 S HN 0.875 nan 8.310 nan 0.000 0.488 89 Q N 0.507 120.376 119.800 0.116 0.000 2.378 89 Q HA 0.366 4.706 4.340 -0.000 0.000 0.262 89 Q C -1.595 174.449 176.000 0.073 0.000 0.978 89 Q CA -0.344 55.529 55.803 0.117 0.000 0.918 89 Q CB 1.979 30.775 28.738 0.096 0.000 1.415 89 Q HN 0.816 nan 8.270 nan 0.000 0.409 90 T N 3.272 117.869 114.554 0.071 0.000 2.897 90 T HA 0.232 4.581 4.350 -0.000 0.000 0.294 90 T C 0.591 175.324 174.700 0.055 0.000 1.004 90 T CA -0.227 61.905 62.100 0.053 0.000 1.106 90 T CB 1.277 70.174 68.868 0.048 0.000 0.949 90 T HN 0.575 nan 8.240 nan 0.000 0.520 91 R N 1.179 121.708 120.500 0.049 0.000 2.064 91 R HA 0.094 4.434 4.340 -0.000 0.000 0.210 91 R C -0.581 175.755 176.300 0.061 0.000 1.221 91 R CA 0.391 56.518 56.100 0.045 0.000 1.055 91 R CB 0.486 30.803 30.300 0.028 0.000 0.946 91 R HN 0.509 nan 8.270 nan 0.000 0.459 92 D N 0.643 121.090 120.400 0.079 0.000 2.453 92 D HA 0.356 4.996 4.640 -0.000 0.000 0.238 92 D C -0.542 175.904 176.300 0.245 0.000 1.088 92 D CA -0.052 54.028 54.000 0.133 0.000 0.854 92 D CB 1.679 42.543 40.800 0.107 0.000 1.076 92 D HN 0.441 nan 8.370 nan 0.000 0.533 93 G N -0.004 108.900 108.800 0.173 0.000 3.251 93 G HA2 0.700 4.660 3.960 -0.000 0.000 0.248 93 G HA3 0.700 4.660 3.960 -0.000 0.000 0.248 93 G C -1.143 173.580 174.900 -0.295 0.000 1.320 93 G CA -0.702 44.437 45.100 0.064 0.000 0.982 93 G HN 0.354 nan 8.290 nan 0.000 0.575 94 V N -1.415 118.224 119.914 -0.458 0.000 3.048 94 V HA 0.792 4.912 4.120 -0.000 0.000 0.303 94 V C -1.189 174.767 176.094 -0.230 0.000 1.214 94 V CA -0.037 61.984 62.300 -0.464 0.000 0.984 94 V CB 2.117 33.379 31.823 -0.935 0.000 1.054 94 V HN 1.147 nan 8.190 nan 0.000 0.430 95 T N 3.765 118.243 114.554 -0.126 0.000 2.916 95 T HA 0.725 5.075 4.350 -0.000 0.000 0.305 95 T C 0.093 174.765 174.700 -0.047 0.000 1.119 95 T CA 0.367 62.424 62.100 -0.071 0.000 1.008 95 T CB 1.804 70.649 68.868 -0.038 0.000 1.129 95 T HN 1.471 nan 8.240 nan 0.000 0.480 96 A N 1.453 124.252 122.820 -0.036 0.000 2.465 96 A HA 0.641 4.960 4.320 -0.000 0.000 0.255 96 A C 1.522 179.099 177.584 -0.013 0.000 1.274 96 A CA 0.708 52.730 52.037 -0.026 0.000 0.920 96 A CB -0.627 18.357 19.000 -0.027 0.000 1.033 96 A HN 1.888 nan 8.150 nan 0.000 0.516 97 G N -1.357 107.437 108.800 -0.009 0.000 2.238 97 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.217 97 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.217 97 G C 0.285 175.187 174.900 0.003 0.000 0.996 97 G CA 0.218 45.318 45.100 0.001 0.000 0.632 97 G HN 0.685 nan 8.290 nan 0.000 0.503 98 T N 1.457 116.010 114.554 -0.001 0.000 2.779 98 T HA 0.507 4.857 4.350 -0.000 0.000 0.280 98 T C -0.015 174.688 174.700 0.006 0.000 0.987 98 T CA -0.436 61.665 62.100 0.003 0.000 0.966 98 T CB 1.306 70.174 68.868 -0.001 0.000 0.933 98 T HN 0.373 nan 8.240 nan 0.000 0.442 99 N N 2.351 121.062 118.700 0.019 0.000 2.492 99 N HA 0.311 5.051 4.740 -0.000 0.000 0.262 99 N C -0.623 174.901 175.510 0.023 0.000 1.202 99 N CA -0.010 53.060 53.050 0.032 0.000 0.926 99 N CB 0.522 39.049 38.487 0.066 0.000 1.078 99 N HN 0.509 nan 8.380 nan 0.000 0.454 100 I N 1.805 122.380 120.570 0.007 0.000 2.476 100 I HA 0.163 4.333 4.170 -0.000 0.000 0.281 100 I C -0.224 175.874 176.117 -0.031 0.000 1.040 100 I CA -0.547 60.749 61.300 -0.006 0.000 1.094 100 I CB 1.663 39.656 38.000 -0.012 0.000 1.219 100 I HN 0.371 nan 8.210 nan 0.000 0.450 101 T N 3.979 118.519 114.554 -0.024 0.000 2.913 101 T HA 0.660 5.009 4.350 -0.000 0.000 0.287 101 T C 0.269 174.911 174.700 -0.097 0.000 1.008 101 T CA -0.450 61.609 62.100 -0.069 0.000 1.067 101 T CB 1.645 70.535 68.868 0.036 0.000 0.996 101 T HN 0.808 nan 8.240 nan 0.000 0.513 102 G N 1.267 109.977 108.800 -0.149 0.000 2.706 102 G HA2 0.582 4.542 3.960 -0.000 0.000 0.297 102 G HA3 0.582 4.542 3.960 -0.000 0.000 0.297 102 G C -1.554 172.974 174.900 -0.620 0.000 1.403 102 G CA -0.872 44.012 45.100 -0.360 0.000 0.954 102 G HN 0.546 nan 8.290 nan 0.000 0.500 103 K N 0.907 120.803 120.400 -0.839 0.000 2.185 103 K HA 0.575 4.895 4.320 -0.000 0.000 0.269 103 K C -1.374 174.392 176.600 -1.390 0.000 0.987 103 K CA -0.466 55.309 56.287 -0.853 0.000 0.865 103 K CB 1.816 33.985 32.500 -0.552 0.000 1.090 103 K HN 0.538 nan 8.250 nan 0.000 0.450 104 Y N 0.969 120.598 120.300 -1.119 0.000 2.605 104 Y HA 0.520 5.070 4.550 -0.000 0.000 0.343 104 Y C -0.576 174.534 175.900 -1.317 0.000 1.036 104 Y CA -1.078 56.292 58.100 -1.216 0.000 1.065 104 Y CB 1.422 39.065 38.460 -1.363 0.000 1.288 104 Y HN 0.349 nan 8.280 nan 0.000 0.481 105 F N 0.474 120.427 119.950 0.004 0.000 2.588 105 F HA 0.876 5.402 4.527 -0.000 0.000 0.314 105 F C -0.300 175.673 175.800 0.287 0.000 1.069 105 F CA -1.090 57.009 58.000 0.164 0.000 0.931 105 F CB 2.198 41.251 39.000 0.087 0.000 1.260 105 F HN 0.519 nan 8.300 nan 0.000 0.465 106 A N 1.601 124.701 122.820 0.467 0.000 2.589 106 A HA 0.645 4.965 4.320 -0.000 0.000 0.296 106 A C -1.772 175.918 177.584 0.175 0.000 1.062 106 A CA -0.914 51.294 52.037 0.285 0.000 0.686 106 A CB 1.458 20.602 19.000 0.241 0.000 1.282 106 A HN 0.650 nan 8.150 nan 0.000 0.404 107 N N 1.199 119.965 118.700 0.109 0.000 2.437 107 N HA 0.537 5.277 4.740 -0.000 0.000 0.259 107 N C -1.432 174.094 175.510 0.026 0.000 0.983 107 N CA -0.209 52.894 53.050 0.087 0.000 0.937 107 N CB 1.478 40.017 38.487 0.086 0.000 1.122 107 N HN 0.432 nan 8.380 nan 0.000 0.499 108 L N 2.528 123.751 121.223 0.000 0.000 2.317 108 L HA 0.470 4.810 4.340 -0.000 0.000 0.281 108 L C -0.345 176.490 176.870 -0.058 0.000 1.024 108 L CA -0.684 54.055 54.840 -0.168 0.000 0.810 108 L CB 0.731 42.513 42.059 -0.462 0.000 1.240 108 L HN 0.360 nan 8.230 nan 0.000 0.427 109 F N 3.539 123.326 119.950 -0.272 0.000 2.385 109 F HA 0.483 5.010 4.527 -0.000 0.000 0.360 109 F C -0.591 175.046 175.800 -0.273 0.000 1.122 109 F CA -1.018 56.902 58.000 -0.132 0.000 1.090 109 F CB 0.534 39.493 39.000 -0.068 0.000 1.150 109 F HN 0.230 nan 8.300 nan 0.000 0.472 110 F N 5.930 125.564 119.950 -0.526 0.000 2.515 110 F HA 0.173 4.700 4.527 -0.000 0.000 0.353 110 F C 1.571 176.899 175.800 -0.785 0.000 1.213 110 F CA -0.102 57.620 58.000 -0.463 0.000 1.194 110 F CB 0.384 39.239 39.000 -0.240 0.000 1.488 110 F HN 0.643 nan 8.300 nan 0.000 0.619 111 E N 1.739 121.527 120.200 -0.687 0.000 2.147 111 E HA -0.288 4.062 4.350 -0.000 0.000 0.199 111 E C 1.512 177.972 176.600 -0.233 0.000 1.005 111 E CA 1.681 57.779 56.400 -0.503 0.000 0.810 111 E CB 0.123 29.741 29.700 -0.137 0.000 0.736 111 E HN 0.689 nan 8.360 nan 0.000 0.460 112 Q N -0.629 119.091 119.800 -0.134 0.000 2.488 112 Q HA -0.057 4.283 4.340 -0.000 0.000 0.211 112 Q C 1.494 177.462 176.000 -0.053 0.000 0.967 112 Q CA 1.145 56.913 55.803 -0.059 0.000 0.926 112 Q CB 0.744 29.467 28.738 -0.024 0.000 0.992 112 Q HN 0.396 nan 8.270 nan 0.000 0.506 113 V N -6.320 113.542 119.914 -0.087 0.000 3.372 113 V HA 0.438 4.558 4.120 -0.000 0.000 0.304 113 V C 0.832 176.899 176.094 -0.046 0.000 1.530 113 V CA 0.140 62.404 62.300 -0.060 0.000 1.080 113 V CB 0.192 31.986 31.823 -0.048 0.000 0.929 113 V HN 0.162 nan 8.190 nan 0.000 0.455 114 G N 1.742 110.467 108.800 -0.125 0.000 2.341 114 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.292 114 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.292 114 G C -0.197 174.813 174.900 0.183 0.000 1.021 114 G CA 1.134 46.256 45.100 0.036 0.000 0.905 114 G HN 0.659 nan 8.290 nan 0.000 0.508 115 L N 0.053 121.294 121.223 0.030 0.000 2.341 115 L HA 0.638 4.978 4.340 -0.000 0.000 0.278 115 L C 0.505 177.548 176.870 0.289 0.000 1.005 115 L CA -0.770 54.184 54.840 0.190 0.000 0.818 115 L CB 2.126 44.264 42.059 0.131 0.000 1.259 115 L HN 0.189 nan 8.230 nan 0.000 0.418 116 S N 1.132 117.058 115.700 0.377 0.000 2.585 116 S HA 0.773 5.243 4.470 -0.000 0.000 0.277 116 S C -0.146 174.645 174.600 0.317 0.000 1.241 116 S CA -0.394 58.050 58.200 0.406 0.000 1.041 116 S CB 1.349 64.746 63.200 0.327 0.000 0.987 116 S HN 0.745 nan 8.310 nan 0.000 0.512 117 G N 3.417 112.431 108.800 0.358 0.000 2.590 117 G HA2 0.536 4.495 3.960 -0.000 0.000 0.310 117 G HA3 0.536 4.495 3.960 -0.000 0.000 0.310 117 G C -0.882 174.158 174.900 0.232 0.000 1.347 117 G CA -0.926 44.352 45.100 0.297 0.000 0.963 117 G HN 0.709 nan 8.290 nan 0.000 0.494 118 R N 2.876 123.490 120.500 0.191 0.000 2.202 118 R HA 0.395 4.734 4.340 -0.000 0.000 0.334 118 R C -0.762 175.676 176.300 0.230 0.000 1.036 118 R CA -0.905 55.302 56.100 0.178 0.000 0.878 118 R CB 0.597 30.970 30.300 0.121 0.000 1.067 118 R HN 0.192 nan 8.270 nan 0.000 0.457 119 I N 1.914 122.638 120.570 0.258 0.000 2.498 119 I HA 0.535 4.705 4.170 -0.000 0.000 0.301 119 I C -0.016 176.384 176.117 0.473 0.000 0.984 119 I CA -1.203 60.286 61.300 0.314 0.000 1.204 119 I CB 1.515 39.620 38.000 0.175 0.000 1.362 119 I HN 0.791 nan 8.210 nan 0.000 0.471 120 A N 6.449 129.546 122.820 0.463 0.000 2.335 120 A HA 0.812 5.132 4.320 -0.000 0.000 0.304 120 A C -1.003 176.806 177.584 0.375 0.000 1.118 120 A CA -0.377 51.900 52.037 0.400 0.000 0.757 120 A CB 0.909 20.155 19.000 0.411 0.000 1.188 120 A HN 0.544 nan 8.150 nan 0.000 0.460 121 F N 0.211 120.170 119.950 0.016 0.000 2.664 121 F HA 0.882 5.408 4.527 -0.000 0.000 0.317 121 F C -0.636 175.183 175.800 0.031 0.000 1.108 121 F CA -1.076 56.967 58.000 0.071 0.000 0.957 121 F CB 1.433 40.513 39.000 0.133 0.000 1.365 121 F HN 0.625 nan 8.300 nan 0.000 0.475 122 E N 0.747 121.048 120.200 0.169 0.000 2.314 122 E HA 0.711 5.061 4.350 -0.000 0.000 0.272 122 E C -1.368 175.324 176.600 0.154 0.000 0.884 122 E CA -0.962 55.464 56.400 0.044 0.000 0.753 122 E CB 2.219 31.955 29.700 0.060 0.000 1.213 122 E HN 1.250 nan 8.360 nan 0.000 0.432 123 G N 1.025 109.813 108.800 -0.019 0.000 2.649 123 G HA2 0.689 4.649 3.960 -0.000 0.000 0.290 123 G HA3 0.689 4.649 3.960 -0.000 0.000 0.290 123 G C -1.744 172.856 174.900 -0.499 0.000 1.426 123 G CA -0.328 44.581 45.100 -0.319 0.000 0.794 123 G HN 0.623 nan 8.290 nan 0.000 0.483 124 A N -0.479 121.942 122.820 -0.665 0.000 2.374 124 A HA 0.674 4.994 4.320 -0.000 0.000 0.305 124 A C 0.408 177.905 177.584 -0.147 0.000 1.053 124 A CA -0.335 51.481 52.037 -0.367 0.000 0.726 124 A CB 2.011 20.773 19.000 -0.397 0.000 1.229 124 A HN 1.644 nan 8.150 nan 0.000 0.431 125 V N 2.617 122.492 119.914 -0.064 0.000 3.541 125 V HA -0.040 4.080 4.120 -0.000 0.000 0.267 125 V C 1.869 177.938 176.094 -0.041 0.000 1.213 125 V CA 2.483 64.770 62.300 -0.022 0.000 1.149 125 V CB -0.425 31.404 31.823 0.009 0.000 0.822 125 V HN 1.081 nan 8.190 nan 0.000 0.462 126 T N -0.804 113.727 114.554 -0.039 0.000 3.100 126 T HA 0.168 4.517 4.350 -0.000 0.000 0.253 126 T C 0.525 175.232 174.700 0.011 0.000 1.118 126 T CA 0.487 62.571 62.100 -0.027 0.000 1.058 126 T CB -0.416 68.443 68.868 -0.016 0.000 0.953 126 T HN 0.725 nan 8.240 nan 0.000 0.515 127 N N -0.497 118.226 118.700 0.038 0.000 3.020 127 N HA 0.300 5.040 4.740 -0.000 0.000 0.248 127 N C -0.923 174.645 175.510 0.097 0.000 1.480 127 N CA -1.063 52.033 53.050 0.076 0.000 0.874 127 N CB 0.793 39.350 38.487 0.117 0.000 1.433 127 N HN 0.007 nan 8.380 nan 0.000 0.530 128 E N -0.857 119.402 120.200 0.099 0.000 2.423 128 E HA 0.233 4.583 4.350 -0.000 0.000 0.198 128 E C -0.628 176.047 176.600 0.126 0.000 1.038 128 E CA -0.524 55.935 56.400 0.099 0.000 1.011 128 E CB -0.084 29.657 29.700 0.067 0.000 1.118 128 E HN 0.354 nan 8.360 nan 0.000 0.451 129 N N 1.743 120.559 118.700 0.192 0.000 2.503 129 N HA 0.104 4.844 4.740 -0.000 0.000 0.267 129 N C -0.149 175.501 175.510 0.235 0.000 1.214 129 N CA 0.100 53.245 53.050 0.158 0.000 0.959 129 N CB 0.806 39.348 38.487 0.091 0.000 1.142 129 N HN -0.014 nan 8.380 nan 0.000 0.455 130 K N 1.588 122.046 120.400 0.097 0.000 2.297 130 K HA 0.189 4.508 4.320 -0.000 0.000 0.286 130 K C -0.880 175.762 176.600 0.070 0.000 1.053 130 K CA -0.099 56.264 56.287 0.127 0.000 0.940 130 K CB 0.446 32.977 32.500 0.051 0.000 1.019 130 K HN 0.415 nan 8.250 nan 0.000 0.475 131 Y N 1.424 121.762 120.300 0.064 0.000 2.356 131 Y HA 0.111 4.661 4.550 -0.000 0.000 0.334 131 Y C 0.583 176.534 175.900 0.085 0.000 0.958 131 Y CA -0.798 57.346 58.100 0.073 0.000 1.196 131 Y CB 1.364 39.882 38.460 0.095 0.000 1.137 131 Y HN 0.513 nan 8.280 nan 0.000 0.485 132 T N 1.630 116.261 114.554 0.129 0.000 2.867 132 T HA 0.716 5.066 4.350 -0.000 0.000 0.282 132 T C -1.044 173.728 174.700 0.120 0.000 1.000 132 T CA -0.739 61.428 62.100 0.112 0.000 1.042 132 T CB 1.632 70.530 68.868 0.050 0.000 0.973 132 T HN 0.407 nan 8.240 nan 0.000 0.465 133 L N 2.041 123.345 121.223 0.135 0.000 2.470 133 L HA 0.576 4.916 4.340 -0.000 0.000 0.268 133 L C -1.728 175.213 176.870 0.119 0.000 0.964 133 L CA -0.420 54.496 54.840 0.127 0.000 0.839 133 L CB 2.144 44.296 42.059 0.155 0.000 1.276 133 L HN 0.700 nan 8.230 nan 0.000 0.403 134 D N 3.796 124.248 120.400 0.087 0.000 2.175 134 D HA 0.773 5.413 4.640 -0.000 0.000 0.248 134 D C -0.727 175.628 176.300 0.092 0.000 1.047 134 D CA 0.021 54.066 54.000 0.075 0.000 0.883 134 D CB 2.129 42.949 40.800 0.034 0.000 1.180 134 D HN 0.709 nan 8.370 nan 0.000 0.438 135 A N 1.304 124.187 122.820 0.104 0.000 2.381 135 A HA 0.592 4.912 4.320 -0.000 0.000 0.299 135 A C -0.447 177.201 177.584 0.107 0.000 1.049 135 A CA -0.660 51.451 52.037 0.122 0.000 0.715 135 A CB 1.297 20.403 19.000 0.177 0.000 1.222 135 A HN 0.348 nan 8.150 nan 0.000 0.428 136 T N 2.203 116.809 114.554 0.086 0.000 2.824 136 T HA 0.595 4.945 4.350 -0.000 0.000 0.280 136 T C -0.343 174.410 174.700 0.088 0.000 0.995 136 T CA -0.209 61.942 62.100 0.086 0.000 1.009 136 T CB 1.225 70.124 68.868 0.052 0.000 0.955 136 T HN 0.707 nan 8.240 nan 0.000 0.452 137 Q N 1.505 121.382 119.800 0.127 0.000 2.423 137 Q HA 0.369 4.709 4.340 -0.000 0.000 0.278 137 Q C -1.530 174.431 176.000 -0.064 0.000 1.097 137 Q CA -0.867 54.925 55.803 -0.020 0.000 0.809 137 Q CB 1.763 30.459 28.738 -0.071 0.000 1.391 137 Q HN 0.538 nan 8.270 nan 0.000 0.428 138 D N 1.675 121.931 120.400 -0.241 0.000 2.163 138 D HA 0.467 5.107 4.640 -0.000 0.000 0.248 138 D C -1.012 175.045 176.300 -0.405 0.000 1.035 138 D CA 0.145 54.066 54.000 -0.132 0.000 0.872 138 D CB 0.976 41.742 40.800 -0.055 0.000 1.183 138 D HN 0.283 nan 8.370 nan 0.000 0.445 139 F N 0.456 120.468 119.950 0.104 0.000 2.603 139 F HA 0.528 5.055 4.527 -0.000 0.000 0.317 139 F C 0.427 176.319 175.800 0.155 0.000 1.066 139 F CA -1.014 57.047 58.000 0.101 0.000 0.941 139 F CB 2.181 41.230 39.000 0.081 0.000 1.291 139 F HN 0.181 nan 8.300 nan 0.000 0.472 140 R N 1.208 121.906 120.500 0.329 0.000 2.664 140 R HA 0.721 5.061 4.340 -0.000 0.000 0.266 140 R C -2.591 173.836 176.300 0.212 0.000 1.046 140 R CA -0.682 55.556 56.100 0.231 0.000 0.885 140 R CB 2.429 32.796 30.300 0.113 0.000 1.254 140 R HN 0.639 nan 8.270 nan 0.000 0.465 141 D N 0.231 120.737 120.400 0.177 0.000 2.653 141 D HA 0.496 5.136 4.640 -0.000 0.000 0.258 141 D C -1.811 174.589 176.300 0.167 0.000 1.252 141 D CA 0.194 54.297 54.000 0.172 0.000 0.777 141 D CB 2.468 43.415 40.800 0.244 0.000 1.339 141 D HN 0.797 nan 8.370 nan 0.000 0.422 142 S N 0.728 116.525 115.700 0.161 0.000 2.565 142 S HA 0.746 5.216 4.470 -0.000 0.000 0.269 142 S C -1.534 173.171 174.600 0.175 0.000 1.153 142 S CA -0.795 57.509 58.200 0.174 0.000 0.835 142 S CB 2.126 65.381 63.200 0.092 0.000 1.122 142 S HN 0.520 nan 8.310 nan 0.000 0.462 143 Q N 0.235 120.161 119.800 0.210 0.000 2.353 143 Q HA 0.554 4.894 4.340 -0.000 0.000 0.275 143 Q C -1.600 174.512 176.000 0.186 0.000 1.029 143 Q CA -0.478 55.440 55.803 0.190 0.000 0.848 143 Q CB 2.358 31.227 28.738 0.217 0.000 1.390 143 Q HN 0.852 nan 8.270 nan 0.000 0.401 144 T N 2.463 117.090 114.554 0.122 0.000 2.929 144 T HA 0.747 5.097 4.350 -0.000 0.000 0.284 144 T C -1.035 173.723 174.700 0.096 0.000 1.014 144 T CA -0.392 61.755 62.100 0.078 0.000 1.051 144 T CB 0.968 69.859 68.868 0.037 0.000 1.028 144 T HN 0.494 nan 8.240 nan 0.000 0.485 145 I N 1.456 122.064 120.570 0.065 0.000 2.743 145 I HA 0.371 4.541 4.170 -0.000 0.000 0.292 145 I C -0.880 175.250 176.117 0.021 0.000 1.343 145 I CA -0.770 60.573 61.300 0.072 0.000 1.038 145 I CB 1.974 40.071 38.000 0.162 0.000 1.311 145 I HN 0.557 nan 8.210 nan 0.000 0.426 146 R N 6.817 127.325 120.500 0.013 0.000 2.234 146 R HA 0.658 4.997 4.340 -0.000 0.000 0.324 146 R C -1.635 174.660 176.300 -0.008 0.000 1.054 146 R CA -0.428 55.667 56.100 -0.008 0.000 0.912 146 R CB 0.869 31.163 30.300 -0.010 0.000 1.030 146 R HN 0.517 nan 8.270 nan 0.000 0.455 147 V N 8.247 128.153 119.914 -0.014 0.000 2.334 147 V HA 0.271 4.391 4.120 -0.000 0.000 0.267 147 V C -1.993 174.100 176.094 -0.002 0.000 1.040 147 V CA -2.104 60.197 62.300 0.001 0.000 0.866 147 V CB 1.032 32.860 31.823 0.008 0.000 1.019 147 V HN 0.828 nan 8.190 nan 0.000 0.468 148 P HA 0.120 nan 4.420 nan 0.000 0.269 148 P C -2.453 174.920 177.300 0.123 0.000 1.217 148 P CA -0.980 62.153 63.100 0.056 0.000 0.783 148 P CB -0.178 31.527 31.700 0.008 0.000 0.898 149 P HA -0.039 nan 4.420 nan 0.000 0.266 149 P C -0.408 176.768 177.300 -0.207 0.000 1.195 149 P CA 0.410 63.352 63.100 -0.263 0.000 0.768 149 P CB -0.152 31.361 31.700 -0.310 0.000 0.838 150 F N 0.022 119.845 119.950 -0.211 0.000 2.891 150 F HA -0.201 4.326 4.527 -0.000 0.000 0.272 150 F C 0.614 176.093 175.800 -0.535 0.000 1.004 150 F CA 1.221 58.927 58.000 -0.490 0.000 0.938 150 F CB -2.536 35.834 39.000 -1.050 0.000 0.939 150 F HN 0.491 nan 8.300 nan 0.000 0.833 151 H N -0.650 118.414 119.070 -0.010 0.000 3.064 151 H HA 0.672 5.228 4.556 -0.000 0.000 0.352 151 H C -0.181 175.158 175.328 0.018 0.000 1.260 151 H CA -0.933 55.129 56.048 0.023 0.000 1.160 151 H CB 2.267 32.044 29.762 0.025 0.000 1.879 151 H HN 0.381 nan 8.280 nan 0.000 0.544 152 R N 0.744 121.358 120.500 0.190 0.000 2.832 152 R HA 0.890 5.230 4.340 -0.000 0.000 0.271 152 R C -1.367 175.026 176.300 0.155 0.000 0.996 152 R CA -1.126 55.056 56.100 0.137 0.000 0.977 152 R CB 2.043 32.410 30.300 0.112 0.000 1.168 152 R HN 0.480 nan 8.270 nan 0.000 0.482 153 A N 1.267 124.199 122.820 0.186 0.000 2.359 153 A HA 0.534 4.854 4.320 -0.000 0.000 0.303 153 A C -1.046 176.716 177.584 0.296 0.000 1.066 153 A CA -0.781 51.401 52.037 0.243 0.000 0.730 153 A CB 1.992 21.188 19.000 0.328 0.000 1.211 153 A HN 0.701 nan 8.150 nan 0.000 0.439 154 T N 1.839 116.467 114.554 0.122 0.000 2.770 154 T HA 0.589 4.939 4.350 -0.000 0.000 0.283 154 T C 0.333 174.881 174.700 -0.253 0.000 0.988 154 T CA -0.087 62.015 62.100 0.004 0.000 0.957 154 T CB 1.454 70.332 68.868 0.016 0.000 0.930 154 T HN 0.977 nan 8.240 nan 0.000 0.443 155 G N 2.047 110.451 108.800 -0.659 0.000 2.347 155 G HA2 0.541 4.501 3.960 -0.000 0.000 0.314 155 G HA3 0.541 4.501 3.960 -0.000 0.000 0.314 155 G C -0.586 174.141 174.900 -0.290 0.000 1.126 155 G CA -0.404 44.210 45.100 -0.810 0.000 0.929 155 G HN 0.653 nan 8.290 nan 0.000 0.441 156 V N 3.502 123.281 119.914 -0.226 0.000 2.370 156 V HA 0.226 4.346 4.120 -0.000 0.000 0.279 156 V C -0.781 175.152 176.094 -0.267 0.000 1.029 156 V CA -0.892 61.296 62.300 -0.185 0.000 0.870 156 V CB 1.057 32.806 31.823 -0.125 0.000 0.984 156 V HN 0.663 nan 8.190 nan 0.000 0.451 157 Y N 4.246 124.172 120.300 -0.622 0.000 2.367 157 Y HA 0.589 5.139 4.550 -0.000 0.000 0.342 157 Y C 0.343 176.027 175.900 -0.360 0.000 0.979 157 Y CA -0.347 57.310 58.100 -0.738 0.000 1.161 157 Y CB 1.193 38.792 38.460 -1.434 0.000 1.155 157 Y HN 0.683 nan 8.280 nan 0.000 0.503 158 T N 7.505 121.773 114.554 -0.476 0.000 2.863 158 T HA 0.461 4.811 4.350 -0.000 0.000 0.285 158 T C -1.464 172.968 174.700 -0.446 0.000 1.009 158 T CA -0.643 61.231 62.100 -0.376 0.000 0.989 158 T CB 1.520 70.280 68.868 -0.180 0.000 1.004 158 T HN 0.562 nan 8.240 nan 0.000 0.455 159 L N 2.550 123.522 121.223 -0.419 0.000 2.307 159 L HA 0.550 4.890 4.340 -0.000 0.000 0.284 159 L C -0.374 176.318 176.870 -0.297 0.000 1.023 159 L CA -0.325 54.230 54.840 -0.476 0.000 0.810 159 L CB 1.078 42.745 42.059 -0.653 0.000 1.231 159 L HN 0.436 nan 8.230 nan 0.000 0.423 160 E N 4.820 124.892 120.200 -0.213 0.000 2.167 160 E HA 0.177 4.526 4.350 -0.000 0.000 0.284 160 E C -1.038 175.364 176.600 -0.330 0.000 1.016 160 E CA -0.046 56.260 56.400 -0.157 0.000 0.817 160 E CB 1.307 30.999 29.700 -0.014 0.000 1.080 160 E HN 0.558 nan 8.360 nan 0.000 0.397 161 Q N 2.286 121.875 119.800 -0.351 0.000 2.341 161 Q HA 0.455 4.795 4.340 -0.000 0.000 0.268 161 Q C -0.435 175.358 176.000 -0.346 0.000 1.013 161 Q CA -0.668 54.915 55.803 -0.367 0.000 0.798 161 Q CB 1.346 29.901 28.738 -0.304 0.000 1.253 161 Q HN 0.630 nan 8.270 nan 0.000 0.457 162 G N 1.935 110.443 108.800 -0.487 0.000 2.448 162 G HA2 0.642 4.601 3.960 -0.000 0.000 0.285 162 G HA3 0.642 4.601 3.960 -0.000 0.000 0.285 162 G C -1.114 173.762 174.900 -0.039 0.000 1.176 162 G CA -0.196 44.563 45.100 -0.570 0.000 0.852 162 G HN 0.658 nan 8.290 nan 0.000 0.530 163 A N 0.700 123.653 122.820 0.222 0.000 2.414 163 A HA 0.929 5.249 4.320 -0.000 0.000 0.306 163 A C -0.947 176.844 177.584 0.344 0.000 1.054 163 A CA -0.728 51.405 52.037 0.159 0.000 0.724 163 A CB 1.197 20.204 19.000 0.011 0.000 1.267 163 A HN 1.603 nan 8.150 nan 0.000 0.418 164 F N -0.730 119.302 119.950 0.137 0.000 2.693 164 F HA 0.816 5.343 4.527 -0.000 0.000 0.309 164 F C -0.928 174.885 175.800 0.022 0.000 1.129 164 F CA -0.743 57.304 58.000 0.078 0.000 0.948 164 F CB 1.562 40.610 39.000 0.080 0.000 1.315 164 F HN 0.644 nan 8.300 nan 0.000 0.447 165 E N 2.200 122.493 120.200 0.156 0.000 2.317 165 E HA 0.456 4.805 4.350 -0.000 0.000 0.270 165 E C -1.960 174.709 176.600 0.114 0.000 0.899 165 E CA -0.761 55.681 56.400 0.071 0.000 0.814 165 E CB 1.364 31.061 29.700 -0.005 0.000 1.296 165 E HN 0.600 nan 8.360 nan 0.000 0.404 166 K N 3.920 124.392 120.400 0.121 0.000 2.426 166 K HA 0.352 4.672 4.320 -0.000 0.000 0.251 166 K C -0.536 176.057 176.600 -0.012 0.000 0.941 166 K CA -0.924 55.385 56.287 0.036 0.000 0.808 166 K CB 2.065 34.565 32.500 0.000 0.000 1.265 166 K HN 0.703 nan 8.250 nan 0.000 0.432 167 M N 1.993 121.576 119.600 -0.029 0.000 2.242 167 M HA 0.152 4.632 4.480 -0.000 0.000 0.344 167 M C -0.201 176.062 176.300 -0.061 0.000 1.140 167 M CA 0.358 55.635 55.300 -0.038 0.000 1.160 167 M CB 0.794 33.374 32.600 -0.034 0.000 1.491 167 M HN 0.737 nan 8.290 nan 0.000 0.459 168 T N 1.304 115.819 114.554 -0.064 0.000 2.924 168 T HA 0.678 5.028 4.350 -0.000 0.000 0.291 168 T C -0.745 173.915 174.700 -0.065 0.000 1.045 168 T CA -0.914 61.140 62.100 -0.077 0.000 1.015 168 T CB 1.741 70.555 68.868 -0.090 0.000 1.103 168 T HN 0.485 nan 8.240 nan 0.000 0.496 169 V N 2.768 122.640 119.914 -0.070 0.000 2.384 169 V HA 0.441 4.561 4.120 -0.000 0.000 0.287 169 V C -0.882 175.163 176.094 -0.082 0.000 1.020 169 V CA -0.886 61.366 62.300 -0.081 0.000 0.850 169 V CB 1.063 32.838 31.823 -0.079 0.000 0.987 169 V HN 0.714 nan 8.190 nan 0.000 0.436 170 L N 5.407 126.583 121.223 -0.077 0.000 2.295 170 L HA 0.644 4.984 4.340 -0.000 0.000 0.285 170 L C 0.156 177.013 176.870 -0.022 0.000 1.035 170 L CA -0.296 54.523 54.840 -0.035 0.000 0.806 170 L CB 1.177 43.265 42.059 0.048 0.000 1.214 170 L HN 0.698 nan 8.230 nan 0.000 0.426 171 E N 2.151 122.367 120.200 0.027 0.000 2.369 171 E HA 0.814 5.164 4.350 -0.000 0.000 0.270 171 E C -1.091 175.595 176.600 0.142 0.000 0.909 171 E CA -0.693 55.751 56.400 0.072 0.000 0.775 171 E CB 2.644 32.368 29.700 0.039 0.000 1.270 171 E HN 0.747 nan 8.360 nan 0.000 0.445 172 C N -1.426 117.981 119.300 0.178 0.000 3.176 172 C HA 0.692 5.151 4.460 -0.000 0.000 0.343 172 C C -1.243 173.791 174.990 0.072 0.000 1.332 172 C CA -0.993 58.096 59.018 0.118 0.000 1.200 172 C CB -0.097 27.707 27.740 0.107 0.000 1.440 172 C HN 0.677 nan 8.230 nan 0.000 0.458 173 V N -0.353 119.540 119.914 -0.034 0.000 2.628 173 V HA 0.945 5.064 4.120 -0.000 0.000 0.306 173 V C -0.478 175.586 176.094 -0.050 0.000 1.045 173 V CA -0.487 61.719 62.300 -0.155 0.000 0.905 173 V CB 1.219 32.830 31.823 -0.354 0.000 0.997 173 V HN 1.060 nan 8.190 nan 0.000 0.436 174 V N 3.979 123.886 119.914 -0.012 0.000 2.555 174 V HA 0.900 5.020 4.120 -0.000 0.000 0.302 174 V C 0.204 176.276 176.094 -0.038 0.000 1.038 174 V CA 0.461 62.765 62.300 0.007 0.000 0.887 174 V CB 1.737 33.611 31.823 0.084 0.000 0.991 174 V HN 1.405 nan 8.190 nan 0.000 0.434 175 S N 2.297 117.969 115.700 -0.047 0.000 2.688 175 S HA 1.014 5.484 4.470 -0.000 0.000 0.275 175 S C -0.258 174.310 174.600 -0.053 0.000 1.175 175 S CA -0.160 58.008 58.200 -0.053 0.000 0.818 175 S CB 1.724 64.894 63.200 -0.050 0.000 1.157 175 S HN 2.290 nan 8.310 nan 0.000 0.482 176 G N 0.464 109.232 108.800 -0.053 0.000 2.462 176 G HA2 0.127 4.087 3.960 -0.000 0.000 0.685 176 G HA3 0.127 4.087 3.960 -0.000 0.000 0.685 176 G C -1.861 172.998 174.900 -0.067 0.000 1.295 176 G CA -0.749 44.320 45.100 -0.051 0.000 0.941 176 G HN 0.862 nan 8.290 nan 0.000 0.554 177 N N -0.658 118.003 118.700 -0.064 0.000 2.321 177 N HA 0.742 5.482 4.740 -0.000 0.000 0.290 177 N C 0.102 175.558 175.510 -0.089 0.000 1.212 177 N CA 0.147 53.146 53.050 -0.085 0.000 0.767 177 N CB 2.197 40.640 38.487 -0.073 0.000 1.494 177 N HN 1.117 nan 8.380 nan 0.000 0.479 178 G N 0.304 109.026 108.800 -0.131 0.000 2.600 178 G HA2 0.680 4.640 3.960 -0.000 0.000 0.303 178 G HA3 0.680 4.640 3.960 -0.000 0.000 0.303 178 G C -1.020 173.752 174.900 -0.212 0.000 1.253 178 G CA -0.291 44.715 45.100 -0.157 0.000 0.974 178 G HN 0.339 nan 8.290 nan 0.000 0.483 179 I N 0.505 120.868 120.570 -0.345 0.000 2.509 179 I HA 0.498 4.668 4.170 -0.000 0.000 0.293 179 I C -0.445 175.309 176.117 -0.604 0.000 1.020 179 I CA -0.940 60.086 61.300 -0.457 0.000 1.088 179 I CB 1.539 39.209 38.000 -0.549 0.000 1.267 179 I HN 0.294 nan 8.210 nan 0.000 0.430 180 I N 5.509 125.797 120.570 -0.471 0.000 2.545 180 I HA 0.457 4.626 4.170 -0.000 0.000 0.292 180 I C -0.066 175.646 176.117 -0.674 0.000 1.040 180 I CA -0.745 60.225 61.300 -0.550 0.000 1.068 180 I CB 2.150 39.865 38.000 -0.474 0.000 1.251 180 I HN 0.357 nan 8.210 nan 0.000 0.424 181 R N 5.157 125.212 120.500 -0.742 0.000 2.387 181 R HA 0.613 4.953 4.340 -0.000 0.000 0.314 181 R C -1.597 174.185 176.300 -0.863 0.000 0.958 181 R CA -0.670 55.023 56.100 -0.678 0.000 0.846 181 R CB 1.678 31.670 30.300 -0.513 0.000 1.147 181 R HN 0.423 nan 8.270 nan 0.000 0.447 182 Y N 1.228 121.240 120.300 -0.480 0.000 2.630 182 Y HA 0.458 5.008 4.550 -0.000 0.000 0.337 182 Y C -0.637 174.886 175.900 -0.628 0.000 1.051 182 Y CA -0.945 56.898 58.100 -0.430 0.000 1.121 182 Y CB 1.322 39.658 38.460 -0.207 0.000 1.299 182 Y HN 0.356 nan 8.280 nan 0.000 0.498 183 Y N 0.252 120.568 120.300 0.027 0.000 2.425 183 Y HA 0.567 5.117 4.550 -0.000 0.000 0.344 183 Y C -0.305 175.585 175.900 -0.016 0.000 0.969 183 Y CA -1.381 56.684 58.100 -0.059 0.000 1.052 183 Y CB 2.070 40.423 38.460 -0.177 0.000 1.215 183 Y HN 0.369 nan 8.280 nan 0.000 0.451 184 R N 1.280 121.882 120.500 0.171 0.000 2.437 184 R HA 0.544 4.883 4.340 -0.000 0.000 0.310 184 R C -0.957 175.524 176.300 0.301 0.000 0.955 184 R CA -0.477 55.737 56.100 0.190 0.000 0.851 184 R CB 1.124 31.467 30.300 0.073 0.000 1.161 184 R HN 0.716 nan 8.270 nan 0.000 0.446 185 T N 5.293 120.040 114.554 0.321 0.000 2.832 185 T HA 0.275 4.624 4.350 -0.000 0.000 0.296 185 T C 0.302 175.094 174.700 0.153 0.000 0.968 185 T CA -0.231 62.066 62.100 0.329 0.000 1.107 185 T CB 0.509 69.562 68.868 0.309 0.000 0.916 185 T HN 0.328 nan 8.240 nan 0.000 0.517 186 L N 4.541 125.799 121.223 0.058 0.000 2.400 186 L HA 0.333 4.673 4.340 -0.000 0.000 0.264 186 L C -1.276 175.590 176.870 -0.007 0.000 1.061 186 L CA -2.554 52.299 54.840 0.021 0.000 0.799 186 L CB 0.773 42.828 42.059 -0.006 0.000 1.240 186 L HN 0.369 nan 8.230 nan 0.000 0.461 187 P HA -0.182 nan 4.420 nan 0.000 0.217 187 P C 0.312 177.596 177.300 -0.027 0.000 1.148 187 P CA 1.180 64.276 63.100 -0.007 0.000 0.828 187 P CB 0.018 31.718 31.700 -0.001 0.000 0.783 188 D N -2.756 117.615 120.400 -0.049 0.000 2.358 188 D HA 0.038 4.677 4.640 -0.000 0.000 0.224 188 D C 0.387 176.621 176.300 -0.110 0.000 1.123 188 D CA -0.502 53.459 54.000 -0.064 0.000 0.833 188 D CB -1.270 39.494 40.800 -0.060 0.000 0.946 188 D HN -0.007 nan 8.370 nan 0.000 0.505 189 N N -0.470 118.150 118.700 -0.133 0.000 2.878 189 N HA -0.230 4.510 4.740 -0.000 0.000 0.247 189 N C -0.505 174.683 175.510 -0.536 0.000 1.021 189 N CA 1.044 53.955 53.050 -0.232 0.000 0.873 189 N CB -1.442 36.952 38.487 -0.155 0.000 1.128 189 N HN 0.448 nan 8.380 nan 0.000 0.571 190 S N -1.299 114.147 115.700 -0.424 0.000 2.661 190 S HA 0.636 5.105 4.470 -0.000 0.000 0.265 190 S C -0.119 174.117 174.600 -0.607 0.000 1.225 190 S CA -0.331 57.560 58.200 -0.515 0.000 0.986 190 S CB 0.942 64.013 63.200 -0.215 0.000 1.008 190 S HN 0.224 nan 8.310 nan 0.000 0.565 191 Y N -0.978 119.318 120.300 -0.006 0.000 2.536 191 Y HA 0.674 5.224 4.550 -0.000 0.000 0.347 191 Y C 0.431 176.361 175.900 0.050 0.000 1.000 191 Y CA -0.965 57.147 58.100 0.020 0.000 1.051 191 Y CB 1.965 40.409 38.460 -0.026 0.000 1.259 191 Y HN 0.790 nan 8.280 nan 0.000 0.468 192 T N 1.224 115.935 114.554 0.260 0.000 2.841 192 T HA 0.318 4.668 4.350 -0.000 0.000 0.285 192 T C -1.120 173.679 174.700 0.165 0.000 0.991 192 T CA -0.694 61.503 62.100 0.161 0.000 0.966 192 T CB 0.700 69.623 68.868 0.091 0.000 0.962 192 T HN 0.734 nan 8.240 nan 0.000 0.438 193 E N 4.604 124.892 120.200 0.147 0.000 2.283 193 E HA 0.496 4.846 4.350 -0.000 0.000 0.278 193 E C -0.765 175.802 176.600 -0.056 0.000 1.027 193 E CA -0.529 55.903 56.400 0.053 0.000 0.843 193 E CB 0.653 30.395 29.700 0.070 0.000 1.062 193 E HN 0.620 nan 8.360 nan 0.000 0.401 194 I N 4.609 125.093 120.570 -0.142 0.000 2.436 194 I HA 0.268 4.437 4.170 -0.000 0.000 0.289 194 I C -0.820 175.254 176.117 -0.072 0.000 1.010 194 I CA -1.053 60.178 61.300 -0.115 0.000 1.098 194 I CB 1.900 39.752 38.000 -0.247 0.000 1.266 194 I HN 0.303 nan 8.210 nan 0.000 0.434 195 V N 5.904 125.784 119.914 -0.056 0.000 2.483 195 V HA 0.438 4.558 4.120 -0.000 0.000 0.295 195 V C -0.281 175.788 176.094 -0.043 0.000 1.035 195 V CA -0.543 61.704 62.300 -0.089 0.000 0.896 195 V CB 1.698 33.470 31.823 -0.085 0.000 0.986 195 V HN 0.758 nan 8.190 nan 0.000 0.447 196 Q N 3.789 123.540 119.800 -0.082 0.000 2.375 196 Q HA 0.585 4.924 4.340 -0.000 0.000 0.271 196 Q C -1.105 174.823 176.000 -0.119 0.000 1.074 196 Q CA -0.877 54.891 55.803 -0.057 0.000 0.808 196 Q CB 2.262 31.011 28.738 0.018 0.000 1.327 196 Q HN 0.699 nan 8.270 nan 0.000 0.441 197 R N 1.703 122.144 120.500 -0.098 0.000 2.393 197 R HA 0.664 5.004 4.340 -0.000 0.000 0.310 197 R C -1.445 174.780 176.300 -0.124 0.000 0.968 197 R CA -0.631 55.403 56.100 -0.110 0.000 0.867 197 R CB 2.207 32.462 30.300 -0.075 0.000 1.124 197 R HN 0.434 nan 8.270 nan 0.000 0.450 198 V N 3.417 123.233 119.914 -0.163 0.000 2.808 198 V HA 0.258 4.378 4.120 -0.000 0.000 0.308 198 V C -1.069 174.902 176.094 -0.205 0.000 1.099 198 V CA -0.917 61.257 62.300 -0.210 0.000 0.920 198 V CB 2.252 33.862 31.823 -0.354 0.000 1.014 198 V HN 0.745 nan 8.190 nan 0.000 0.425 199 N N 4.029 122.622 118.700 -0.177 0.000 2.513 199 N HA 0.083 4.822 4.740 -0.000 0.000 0.268 199 N C 0.869 176.265 175.510 -0.189 0.000 1.180 199 N CA 0.111 53.074 53.050 -0.146 0.000 0.948 199 N CB 1.432 39.857 38.487 -0.102 0.000 1.083 199 N HN 0.793 nan 8.380 nan 0.000 0.455 200 I N 5.379 125.851 120.570 -0.163 0.000 2.335 200 I HA -0.243 3.927 4.170 -0.000 0.000 0.251 200 I C 2.035 178.040 176.117 -0.187 0.000 1.129 200 I CA 1.111 62.300 61.300 -0.185 0.000 1.402 200 I CB -0.193 37.716 38.000 -0.151 0.000 1.069 200 I HN 0.746 nan 8.210 nan 0.000 0.424 201 I N -2.549 117.940 120.570 -0.135 0.000 2.493 201 I HA -0.184 3.986 4.170 -0.000 0.000 0.254 201 I C 1.598 177.653 176.117 -0.102 0.000 1.160 201 I CA 1.532 62.771 61.300 -0.102 0.000 1.445 201 I CB -0.870 37.103 38.000 -0.044 0.000 1.086 201 I HN 0.098 nan 8.210 nan 0.000 0.433 202 D N 1.425 121.747 120.400 -0.129 0.000 2.194 202 D HA -0.046 4.594 4.640 -0.000 0.000 0.204 202 D C 2.561 178.760 176.300 -0.168 0.000 0.964 202 D CA 1.058 54.988 54.000 -0.117 0.000 0.846 202 D CB 0.098 40.819 40.800 -0.131 0.000 0.962 202 D HN 0.327 nan 8.370 nan 0.000 0.490 203 V N 1.495 121.228 119.914 -0.303 0.000 2.261 203 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 203 V C 2.694 178.721 176.094 -0.113 0.000 1.047 203 V CA 1.190 63.298 62.300 -0.319 0.000 1.015 203 V CB -0.462 31.155 31.823 -0.344 0.000 0.642 203 V HN 0.164 nan 8.190 nan 0.000 0.446 204 L N -0.477 120.638 121.223 -0.180 0.000 2.046 204 L HA -0.244 4.095 4.340 -0.000 0.000 0.208 204 L C 2.631 179.458 176.870 -0.071 0.000 1.077 204 L CA 1.790 56.507 54.840 -0.205 0.000 0.747 204 L CB -0.599 41.217 42.059 -0.405 0.000 0.896 204 L HN 0.371 nan 8.230 nan 0.000 0.432 205 Q N 0.248 120.026 119.800 -0.037 0.000 2.020 205 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 205 Q C 2.219 178.254 176.000 0.058 0.000 0.982 205 Q CA 2.229 58.044 55.803 0.022 0.000 0.838 205 Q CB -0.258 28.494 28.738 0.023 0.000 0.899 205 Q HN 0.434 nan 8.270 nan 0.000 0.423 206 A N 0.184 123.063 122.820 0.098 0.000 1.930 206 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 206 A C 1.842 179.500 177.584 0.124 0.000 1.175 206 A CA 1.625 53.755 52.037 0.155 0.000 0.627 206 A CB -0.654 18.541 19.000 0.326 0.000 0.815 206 A HN 0.482 nan 8.150 nan 0.000 0.443 207 N N -0.529 118.241 118.700 0.117 0.000 2.331 207 N HA 0.069 4.809 4.740 -0.000 0.000 0.180 207 N C 1.227 176.774 175.510 0.061 0.000 1.019 207 N CA 1.266 54.365 53.050 0.082 0.000 0.881 207 N CB -0.313 38.211 38.487 0.061 0.000 0.972 207 N HN 0.689 nan 8.380 nan 0.000 0.435 208 G N 0.169 109.004 108.800 0.060 0.000 2.198 208 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.257 208 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.257 208 G C -0.175 174.782 174.900 0.095 0.000 1.042 208 G CA 0.489 45.632 45.100 0.071 0.000 0.791 208 G HN 0.289 nan 8.290 nan 0.000 0.502 209 T N 3.040 117.648 114.554 0.090 0.000 2.831 209 T HA 0.379 4.729 4.350 -0.000 0.000 0.291 209 T C -1.131 173.763 174.700 0.323 0.000 0.981 209 T CA 0.291 62.486 62.100 0.158 0.000 1.174 209 T CB 1.263 70.155 68.868 0.040 0.000 0.929 209 T HN 0.439 nan 8.240 nan 0.000 0.532 210 P HA 0.255 nan 4.420 nan 0.000 0.271 210 P C 0.884 178.344 177.300 0.267 0.000 1.218 210 P CA 0.043 63.282 63.100 0.232 0.000 0.780 210 P CB 0.656 32.440 31.700 0.140 0.000 0.901 211 G N 0.528 109.368 108.800 0.066 0.000 2.157 211 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.239 211 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.239 211 G C -0.327 174.310 174.900 -0.438 0.000 0.982 211 G CA -0.380 44.565 45.100 -0.259 0.000 0.650 211 G HN 0.446 nan 8.290 nan 0.000 0.527 212 F N 0.550 120.550 119.950 0.085 0.000 2.579 212 F HA 0.764 5.291 4.527 -0.000 0.000 0.324 212 F C 0.528 176.379 175.800 0.085 0.000 1.058 212 F CA -0.104 57.969 58.000 0.121 0.000 0.944 212 F CB 2.443 41.537 39.000 0.156 0.000 1.245 212 F HN 0.223 nan 8.300 nan 0.000 0.477 213 T N -0.201 114.548 114.554 0.324 0.000 2.921 213 T HA 0.747 5.097 4.350 -0.000 0.000 0.297 213 T C -1.058 173.798 174.700 0.260 0.000 1.013 213 T CA -0.636 61.591 62.100 0.211 0.000 0.990 213 T CB 1.223 70.162 68.868 0.117 0.000 1.023 213 T HN 0.254 nan 8.240 nan 0.000 0.447 214 I N 2.532 123.210 120.570 0.181 0.000 2.392 214 I HA 0.565 4.735 4.170 -0.000 0.000 0.295 214 I C 0.579 176.785 176.117 0.148 0.000 0.985 214 I CA -0.348 61.049 61.300 0.161 0.000 1.221 214 I CB 1.991 40.048 38.000 0.094 0.000 1.366 214 I HN 0.810 nan 8.210 nan 0.000 0.467 215 S N 5.524 121.330 115.700 0.176 0.000 2.269 215 S HA 0.242 4.712 4.470 -0.000 0.000 0.194 215 S C 1.152 175.813 174.600 0.102 0.000 1.547 215 S CA -0.802 57.490 58.200 0.153 0.000 1.186 215 S CB -0.043 63.312 63.200 0.259 0.000 1.069 215 S HN 0.686 nan 8.310 nan 0.000 0.473 216 K N 2.109 122.549 120.400 0.067 0.000 2.113 216 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 216 K C 1.087 177.713 176.600 0.043 0.000 1.047 216 K CA 1.726 58.039 56.287 0.044 0.000 0.928 216 K CB -0.317 32.203 32.500 0.033 0.000 0.716 216 K HN 0.375 nan 8.250 nan 0.000 0.446 217 E N 1.541 121.770 120.200 0.049 0.000 2.070 217 E HA -0.194 4.156 4.350 -0.000 0.000 0.197 217 E C 1.959 178.589 176.600 0.050 0.000 1.004 217 E CA 1.784 58.210 56.400 0.044 0.000 0.805 217 E CB -0.185 29.541 29.700 0.044 0.000 0.744 217 E HN 0.498 nan 8.360 nan 0.000 0.451 218 Q N -0.332 119.512 119.800 0.074 0.000 2.360 218 Q HA 0.084 4.424 4.340 -0.000 0.000 0.202 218 Q C -0.030 175.998 176.000 0.047 0.000 0.915 218 Q CA 0.208 56.055 55.803 0.074 0.000 0.943 218 Q CB 0.140 28.956 28.738 0.130 0.000 1.064 218 Q HN 0.200 nan 8.270 nan 0.000 0.511 219 N N 1.464 120.189 118.700 0.041 0.000 2.740 219 N HA -0.199 4.540 4.740 -0.000 0.000 0.248 219 N C -1.148 174.364 175.510 0.003 0.000 1.062 219 N CA 0.961 54.021 53.050 0.016 0.000 0.704 219 N CB -0.522 37.968 38.487 0.004 0.000 0.968 219 N HN 0.462 nan 8.380 nan 0.000 0.547 220 R N -1.499 119.013 120.500 0.019 0.000 2.764 220 R HA 0.848 5.188 4.340 -0.000 0.000 0.270 220 R C -1.534 174.779 176.300 0.022 0.000 1.014 220 R CA -0.503 55.582 56.100 -0.025 0.000 0.904 220 R CB 0.892 31.130 30.300 -0.104 0.000 1.236 220 R HN 0.124 nan 8.270 nan 0.000 0.466 221 A N 1.271 124.092 122.820 0.001 0.000 2.365 221 A HA 0.656 4.976 4.320 -0.000 0.000 0.318 221 A C -1.737 175.920 177.584 0.122 0.000 1.091 221 A CA -0.718 51.409 52.037 0.150 0.000 0.763 221 A CB 1.048 20.147 19.000 0.165 0.000 1.248 221 A HN 0.578 nan 8.150 nan 0.000 0.442 222 Y N 0.952 121.385 120.300 0.221 0.000 2.353 222 Y HA 0.455 5.005 4.550 -0.000 0.000 0.340 222 Y C -0.334 175.657 175.900 0.152 0.000 0.972 222 Y CA -0.246 57.954 58.100 0.167 0.000 1.157 222 Y CB 1.251 39.757 38.460 0.076 0.000 1.157 222 Y HN 0.620 nan 8.280 nan 0.000 0.495 223 F N 3.100 123.072 119.950 0.037 0.000 2.404 223 F HA 0.530 5.057 4.527 -0.000 0.000 0.339 223 F C -0.039 175.653 175.800 -0.179 0.000 1.105 223 F CA -0.372 57.447 58.000 -0.303 0.000 1.087 223 F CB 1.220 39.996 39.000 -0.373 0.000 1.143 223 F HN 0.324 nan 8.300 nan 0.000 0.491 224 T N 5.113 118.958 114.554 -1.183 0.000 2.864 224 T HA 0.698 5.048 4.350 -0.000 0.000 0.299 224 T C -0.250 173.698 174.700 -1.254 0.000 1.011 224 T CA -0.137 61.454 62.100 -0.847 0.000 0.975 224 T CB 0.133 68.752 68.868 -0.415 0.000 0.962 224 T HN 0.974 nan 8.240 nan 0.000 0.448 225 G N 2.565 110.794 108.800 -0.951 0.000 3.175 225 G HA2 0.729 4.689 3.960 -0.000 0.000 0.255 225 G HA3 0.729 4.689 3.960 -0.000 0.000 0.255 225 G C -1.363 173.433 174.900 -0.173 0.000 1.352 225 G CA -0.620 44.178 45.100 -0.502 0.000 1.037 225 G HN 0.697 nan 8.290 nan 0.000 0.556 226 E N -1.725 118.448 120.200 -0.045 0.000 2.340 226 E HA 0.608 4.958 4.350 -0.000 0.000 0.273 226 E C -0.422 176.179 176.600 0.001 0.000 0.891 226 E CA -0.745 55.634 56.400 -0.036 0.000 0.757 226 E CB 2.141 31.815 29.700 -0.043 0.000 1.231 226 E HN 0.822 nan 8.360 nan 0.000 0.439 227 G N 0.769 109.562 108.800 -0.012 0.000 2.782 227 G HA2 0.626 4.586 3.960 -0.000 0.000 0.304 227 G HA3 0.626 4.586 3.960 -0.000 0.000 0.304 227 G C -1.208 173.683 174.900 -0.014 0.000 1.315 227 G CA -0.379 44.721 45.100 0.000 0.000 0.791 227 G HN 0.432 nan 8.290 nan 0.000 0.519 228 T N -0.050 114.499 114.554 -0.008 0.000 2.900 228 T HA 0.643 4.992 4.350 -0.000 0.000 0.303 228 T C -0.808 173.878 174.700 -0.024 0.000 1.142 228 T CA -0.219 61.871 62.100 -0.017 0.000 1.007 228 T CB 1.608 70.475 68.868 -0.001 0.000 1.156 228 T HN 1.035 nan 8.240 nan 0.000 0.490 229 I N -0.619 119.932 120.570 -0.033 0.000 2.802 229 I HA 0.926 5.096 4.170 -0.000 0.000 0.298 229 I C -0.649 175.498 176.117 0.050 0.000 1.176 229 I CA -0.827 60.459 61.300 -0.024 0.000 1.025 229 I CB 2.539 40.424 38.000 -0.192 0.000 1.243 229 I HN 0.726 nan 8.210 nan 0.000 0.424 230 S N 2.474 118.158 115.700 -0.026 0.000 2.596 230 S HA 1.045 5.515 4.470 -0.000 0.000 0.270 230 S C -0.479 173.789 174.600 -0.553 0.000 1.155 230 S CA -0.202 57.805 58.200 -0.322 0.000 0.827 230 S CB 1.625 64.700 63.200 -0.208 0.000 1.130 230 S HN 1.904 nan 8.310 nan 0.000 0.467 231 G N 0.155 108.298 108.800 -1.094 0.000 2.324 231 G HA2 0.449 4.409 3.960 -0.000 0.000 0.293 231 G HA3 0.449 4.409 3.960 -0.000 0.000 0.293 231 G C -2.295 172.237 174.900 -0.613 0.000 1.297 231 G CA -0.326 44.380 45.100 -0.656 0.000 0.853 231 G HN 1.061 nan 8.290 nan 0.000 0.535 232 Q N -0.554 119.178 119.800 -0.114 0.000 2.353 232 Q HA 0.734 5.074 4.340 -0.000 0.000 0.268 232 Q C -1.983 174.166 176.000 0.248 0.000 1.045 232 Q CA -0.898 54.940 55.803 0.059 0.000 0.811 232 Q CB 2.431 31.206 28.738 0.063 0.000 1.305 232 Q HN 1.061 nan 8.270 nan 0.000 0.447 233 I N 1.347 122.058 120.570 0.236 0.000 2.534 233 I HA 0.530 4.700 4.170 -0.000 0.000 0.288 233 I C -0.615 175.511 176.117 0.015 0.000 1.077 233 I CA -0.194 61.246 61.300 0.233 0.000 1.051 233 I CB 2.083 40.250 38.000 0.278 0.000 1.234 233 I HN 0.756 nan 8.210 nan 0.000 0.425 234 G N 7.044 115.887 108.800 0.073 0.000 2.358 234 G HA2 0.391 4.351 3.960 -0.000 0.000 0.273 234 G HA3 0.391 4.351 3.960 -0.000 0.000 0.273 234 G C 0.466 175.303 174.900 -0.104 0.000 1.215 234 G CA -0.325 44.572 45.100 -0.339 0.000 0.910 234 G HN 0.754 nan 8.290 nan 0.000 0.467 235 L N 0.898 121.976 121.223 -0.243 0.000 2.189 235 L HA 0.308 4.648 4.340 -0.000 0.000 0.199 235 L C 0.949 177.862 176.870 0.073 0.000 1.074 235 L CA 0.553 55.356 54.840 -0.062 0.000 0.783 235 L CB -0.026 41.943 42.059 -0.150 0.000 0.955 235 L HN 0.505 nan 8.230 nan 0.000 0.460 236 Q N -0.706 119.021 119.800 -0.123 0.000 2.721 236 Q HA 0.282 4.622 4.340 -0.000 0.000 0.282 236 Q C -1.096 174.656 176.000 -0.414 0.000 0.932 236 Q CA -0.596 55.128 55.803 -0.132 0.000 0.816 236 Q CB 1.422 30.128 28.738 -0.053 0.000 1.506 236 Q HN 0.192 nan 8.270 nan 0.000 0.399 237 T N -0.948 113.261 114.554 -0.574 0.000 2.950 237 T HA 0.924 5.274 4.350 -0.000 0.000 0.288 237 T C -0.601 173.558 174.700 -0.901 0.000 1.035 237 T CA -0.329 61.396 62.100 -0.625 0.000 1.028 237 T CB 0.840 69.330 68.868 -0.630 0.000 1.109 237 T HN 0.318 nan 8.240 nan 0.000 0.514 238 F N -0.872 118.940 119.950 -0.230 0.000 2.685 238 F HA 0.702 5.229 4.527 -0.000 0.000 0.315 238 F C -0.699 175.064 175.800 -0.061 0.000 1.126 238 F CA -1.416 56.534 58.000 -0.083 0.000 0.950 238 F CB 1.821 40.756 39.000 -0.107 0.000 1.360 238 F HN 0.521 nan 8.300 nan 0.000 0.469 239 I N 1.483 122.163 120.570 0.183 0.000 2.533 239 I HA 0.378 4.548 4.170 -0.000 0.000 0.290 239 I C -1.500 174.644 176.117 0.045 0.000 1.056 239 I CA -0.632 60.716 61.300 0.080 0.000 1.057 239 I CB 2.092 40.171 38.000 0.132 0.000 1.240 239 I HN 0.425 nan 8.210 nan 0.000 0.423 240 D N 5.572 125.953 120.400 -0.032 0.000 2.649 240 D HA 0.480 5.120 4.640 -0.000 0.000 0.249 240 D C -0.849 175.404 176.300 -0.077 0.000 1.112 240 D CA -0.172 53.804 54.000 -0.040 0.000 0.850 240 D CB 3.126 43.889 40.800 -0.062 0.000 1.399 240 D HN 0.282 nan 8.370 nan 0.000 0.503 241 V N -0.496 119.393 119.914 -0.043 0.000 2.555 241 V HA 0.752 4.872 4.120 -0.000 0.000 0.302 241 V C -0.538 175.549 176.094 -0.012 0.000 1.038 241 V CA -0.621 61.646 62.300 -0.056 0.000 0.887 241 V CB 1.812 33.652 31.823 0.029 0.000 0.991 241 V HN 0.229 nan 8.190 nan 0.000 0.434 242 V N 5.960 125.868 119.914 -0.010 0.000 2.540 242 V HA 0.546 4.666 4.120 -0.000 0.000 0.302 242 V C -0.155 175.963 176.094 0.041 0.000 1.035 242 V CA -0.405 61.901 62.300 0.010 0.000 0.873 242 V CB 1.755 33.578 31.823 -0.000 0.000 0.992 242 V HN 0.865 nan 8.190 nan 0.000 0.428 243 I N 4.244 124.835 120.570 0.035 0.000 2.377 243 I HA 0.536 4.705 4.170 -0.000 0.000 0.293 243 I C -0.058 176.096 176.117 0.062 0.000 0.987 243 I CA -0.293 61.033 61.300 0.042 0.000 1.185 243 I CB 1.683 39.669 38.000 -0.024 0.000 1.341 243 I HN 0.646 nan 8.210 nan 0.000 0.455 244 E N 6.713 126.998 120.200 0.143 0.000 2.343 244 E HA 0.442 4.792 4.350 -0.000 0.000 0.270 244 E C -2.589 174.251 176.600 0.401 0.000 0.895 244 E CA -1.993 54.528 56.400 0.202 0.000 0.767 244 E CB 2.479 32.255 29.700 0.127 0.000 1.248 244 E HN 0.250 nan 8.360 nan 0.000 0.440 245 P HA 0.042 nan 4.420 nan 0.000 0.275 245 P C -0.843 176.468 177.300 0.019 0.000 1.228 245 P CA -0.558 62.577 63.100 0.058 0.000 0.786 245 P CB 0.476 32.222 31.700 0.076 0.000 0.927 246 L N 5.736 126.915 121.223 -0.074 0.000 2.453 246 L HA 0.185 4.525 4.340 -0.000 0.000 0.272 246 L C -1.920 174.984 176.870 0.057 0.000 1.182 246 L CA -1.676 53.172 54.840 0.013 0.000 0.858 246 L CB -0.841 41.217 42.059 -0.003 0.000 1.120 246 L HN 0.326 nan 8.230 nan 0.000 0.474 247 P HA -0.002 nan 4.420 nan 0.000 0.248 247 P C 0.791 178.122 177.300 0.051 0.000 1.127 247 P CA 1.529 64.659 63.100 0.050 0.000 0.801 247 P CB 0.027 31.754 31.700 0.044 0.000 0.732 248 G N 2.445 111.267 108.800 0.038 0.000 2.498 248 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.229 248 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.229 248 G C 0.287 175.191 174.900 0.006 0.000 1.156 248 G CA -0.118 44.991 45.100 0.015 0.000 0.680 248 G HN 0.704 nan 8.290 nan 0.000 0.512 249 H N 2.453 121.483 119.070 -0.067 0.000 2.819 249 H HA 0.591 5.146 4.556 -0.000 0.000 0.303 249 H C 0.968 176.218 175.328 -0.131 0.000 1.058 249 H CA 0.982 56.954 56.048 -0.128 0.000 1.471 249 H CB 0.440 30.113 29.762 -0.150 0.000 1.480 249 H HN 1.719 nan 8.280 nan 0.000 0.517 250 A N 0.000 122.827 122.820 0.011 0.000 2.254 250 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 250 A CA 0.000 52.078 52.037 0.068 0.000 0.836 250 A CB 0.000 19.122 19.000 0.204 0.000 0.831 250 A HN 0.000 nan 8.150 nan 0.000 0.486